============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. TYR 39 0.840 67.523 113.835 219.862 -99.200 -91.000 PHE 62 1.000 71.325 103.230 226.741 -99.200 -91.000 PHE 83 1.000 71.428 103.610 216.303 -99.200 -91.000 TRP 91 1.040 86.512 109.869 219.516 -99.200 -91.000 TRP6 91 1.020 88.143 110.207 217.838 -99.200 -91.000 PHE 99 1.000 83.501 109.577 208.497 -99.200 -91.000 HIS 110 0.900 66.012 99.757 215.712 -99.200 -91.000 TYR 132 0.840 75.223 99.253 222.939 -99.200 -91.000 HIS 142 0.900 71.684 84.372 214.862 -99.200 -91.000 TYR 149 0.840 90.239 87.163 206.838 -99.200 -91.000 TRP 157 1.040 88.802 96.091 213.161 -99.200 -91.000 TRP6 157 1.020 90.731 95.428 211.956 -99.200 -91.000 HIS 162 0.900 79.048 95.148 219.078 -99.200 -91.000 PHE 164 1.000 84.651 101.262 226.263 -99.200 -91.000 TYR 185 0.840 74.227 79.566 217.015 -99.200 -91.000 TYR 191 0.840 80.240 90.122 213.833 -99.200 -91.000 PHE 197 1.000 74.582 82.971 212.023 -99.200 -91.000 PHE 199 1.000 74.646 72.767 205.789 -99.200 -91.000 TYR 201 0.840 65.795 75.951 210.934 -99.200 -91.000 HIS 208 0.900 67.747 61.713 217.187 -99.200 -91.000 HIS 218 0.900 66.224 80.861 213.837 -99.200 -91.000 HIS 219 0.900 64.805 85.810 219.477 -99.200 -91.000 TYR 220 0.840 68.561 93.455 213.860 -99.200 -91.000 TRP 250 1.040 62.337 44.643 209.962 -99.200 -91.000 TRP6 250 1.020 61.985 42.517 210.928 -99.200 -91.000 TYR 251 0.840 61.324 47.914 202.869 -99.200 -91.000 PHE 254 1.000 57.170 41.123 207.581 -99.200 -91.000 HIS 266 0.900 48.472 31.118 206.468 -99.200 -91.000 TYR 267 0.840 47.061 36.471 201.941 -99.200 -91.000 HIS 279 0.900 41.182 36.140 207.380 -99.200 -91.000 PHE 285 1.000 53.614 31.344 208.248 -99.200 -91.000 TYR 296 0.840 52.034 48.215 215.730 -99.200 -91.000 TYR 306 0.840 58.699 47.331 207.906 -99.200 -91.000 PHE 317 1.000 50.027 47.924 193.897 -99.200 -91.000 TYR 323 0.840 55.161 45.352 189.352 -99.200 -91.000 PHE 336 1.000 48.049 47.966 176.244 -99.200 -91.000 TYR 346 0.840 53.722 50.719 192.212 -99.200 -91.000 HIS 351 0.900 59.217 51.641 193.340 -99.200 -91.000 HIS 359 0.900 62.627 36.237 194.844 -99.200 -91.000 TYR 377 0.840 68.776 80.338 208.686 -99.200 -91.000 PHE 378 1.000 69.946 84.425 206.215 -99.200 -91.000 TYR 381 0.840 67.710 85.120 211.646 -99.200 -91.000 HIS 399 0.900 58.334 94.999 199.202 -99.200 -91.000 TYR 402 0.840 65.201 87.194 201.123 -99.200 -91.000 TYR 425 0.840 90.834 96.454 172.492 -99.200 -91.000 TYR 432 0.840 93.136 88.695 178.568 -99.200 -91.000 TYR 443 0.840 105.632 98.769 188.188 -99.200 -91.000 TYR 461 0.840 97.463 85.103 178.406 -99.200 -91.000 PHE 466 1.000 99.650 92.302 184.687 -99.200 -91.000 HIS 473 0.900 102.155 89.883 188.456 -99.200 -91.000 TYR 480 0.840 95.283 78.973 199.741 -99.200 -91.000 HIS 481 0.900 88.348 83.674 201.561 -99.200 -91.000 PHE 518 1.000 94.981 93.237 206.888 -99.200 -91.000 TYR 538 0.840 94.203 94.454 219.173 -99.200 -91.000 TRP 542 1.040 93.583 100.460 217.634 -99.200 -91.000 TRP6 542 1.020 93.606 99.205 215.643 -99.200 -91.000 HIS 543 0.900 93.261 103.431 222.163 -99.200 -91.000 TYR 567 0.840 93.227 101.948 185.100 -99.200 -91.000 HIS 574 0.900 82.911 90.896 187.342 -99.200 -91.000 PHE 598 1.000 84.337 95.983 184.248 -99.200 -91.000 TYR 599 0.840 91.566 98.025 178.557 -99.200 -91.000 PHE 610 1.000 74.019 84.544 175.815 -99.200 -91.000 PHE 651 1.000 63.710 86.907 189.083 -99.200 -91.000 TYR 660 0.840 59.415 72.434 191.623 -99.200 -91.000 TYR 672 0.840 62.379 70.922 210.653 -99.200 -91.000 TYR 699 0.840 42.699 50.337 212.058 -99.200 -91.000 TYR 708 0.840 22.694 52.270 206.306 -99.200 -91.000 TRP 712 1.040 28.267 47.580 209.357 -99.200 -91.000 TRP6 712 1.020 27.292 48.352 211.367 -99.200 -91.000 TRP 718 1.040 36.327 42.834 218.336 -99.200 -91.000 TRP6 718 1.020 34.503 44.280 217.943 -99.200 -91.000 TYR 725 0.840 42.125 48.421 221.483 -99.200 -91.000 TYR 751 0.840 47.561 55.353 226.451 -99.200 -91.000 TRP 783 1.040 60.857 64.916 208.245 -99.200 -91.000 TRP6 783 1.020 59.372 66.041 206.803 -99.200 -91.000 HIS 786 0.900 56.869 62.945 202.766 -99.200 -91.000 TYR 788 0.840 65.034 56.225 199.446 -99.200 -91.000 TYR 792 0.840 64.370 57.393 194.393 -99.200 -91.000 TYR 811 0.840 57.479 68.797 194.490 -99.200 -91.000 TYR 816 0.840 51.380 70.521 200.325 -99.200 -91.000 PHE 819 1.000 52.813 67.049 205.845 -99.200 -91.000 PHE 833 1.000 56.451 50.371 216.774 -99.200 -91.000 PHE 835 1.000 46.724 50.675 223.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nl3A1 ASP -15 HA -0.01 -0.13 0.24 -0.75 4.63 3.98 1nl3A1 ASP -15 HB2 -0.01 0.02 0.10 -0.04 2.71 2.79 1nl3A1 ASP -15 HB3 -0.01 -0.00 0.03 -0.04 2.70 2.68 1nl3A1 SER -14 H -0.01 -0.05 0.20 -0.55 8.46 8.05 1nl3A1 SER -14 HA -0.01 0.35 1.00 -0.75 4.49 5.07 1nl3A1 SER -14 HB2 -0.01 -0.48 0.22 -0.04 3.95 3.64 1nl3A1 SER -14 HB3 -0.01 0.18 0.07 -0.04 3.93 4.13 1nl3A1 PRO -13 HA -0.01 0.08 0.59 -0.51 4.44 4.59 1nl3A1 PRO -13 HB2 -0.01 0.03 0.05 -0.04 2.28 2.30 1nl3A1 PRO -13 HB3 -0.01 0.04 0.12 -0.04 2.02 2.14 1nl3A1 PRO -13 HG2 -0.01 0.05 0.00 -0.04 2.03 2.03 1nl3A1 PRO -13 HG3 -0.01 0.09 0.07 -0.04 2.03 2.13 1nl3A1 PRO -13 HD2 -0.01 0.09 0.26 -0.04 3.68 3.98 1nl3A1 PRO -13 HD3 -0.01 0.24 0.21 -0.04 3.65 4.05 1nl3A1 ASP -12 H -0.01 -0.07 0.19 -0.55 8.40 7.96 1nl3A1 ASP -12 HA -0.02 0.18 0.65 -0.75 4.63 4.69 1nl3A1 ASP -12 HB2 -0.01 -0.00 -0.34 -0.04 2.71 2.31 1nl3A1 ASP -12 HB3 -0.01 -0.00 -0.08 -0.04 2.70 2.56 1nl3A1 LEU -11 H -0.01 -0.06 0.16 -0.55 8.37 7.91 1nl3A1 LEU -11 HA -0.01 0.07 0.58 -0.75 4.35 4.23 1nl3A1 LEU -11 HB2 -0.01 -0.00 0.15 -0.04 1.64 1.73 1nl3A1 LEU -11 HB3 -0.01 0.06 0.05 -0.04 1.64 1.70 1nl3A1 LEU -11 HG -0.01 -0.07 0.08 -0.04 1.64 1.60 1nl3A1 LEU -11 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 1nl3A1 LEU -11 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 1nl3A1 GLY -10 H -0.02 0.15 0.17 -0.55 8.43 8.18 1nl3A1 GLY -10 HA2 -0.03 -0.00 0.27 -0.51 4.01 3.74 1nl3A1 GLY -10 HA3 -0.02 0.08 0.34 -0.51 4.01 3.90 1nl3A1 THR -9 H -0.03 0.43 -0.36 -0.55 8.28 7.78 1nl3A1 THR -9 HA -0.05 0.12 0.82 -0.75 4.39 4.52 1nl3A1 THR -9 HB -0.03 0.02 -0.05 -0.04 4.32 4.23 1nl3A1 THR -9 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.05 1nl3A1 LEU -8 H -0.09 0.14 0.05 -0.55 8.37 7.93 1nl3A1 LEU -8 HA -0.08 0.09 0.44 -0.75 4.35 4.04 1nl3A1 LEU -8 HB2 -0.24 0.02 0.06 -0.04 1.64 1.43 1nl3A1 LEU -8 HB3 -0.13 -0.02 0.12 -0.04 1.64 1.56 1nl3A1 LEU -8 HG -0.04 -0.00 -0.23 -0.04 1.64 1.32 1nl3A1 LEU -8 HD13 -0.07 0.02 -0.08 -0.04 0.93 0.76 1nl3A1 LEU -8 HD23 -0.26 0.01 -0.01 -0.04 0.89 0.59 1nl3A1 VAL -7 H -0.05 0.06 -0.02 -0.55 8.24 7.69 1nl3A1 VAL -7 HA -0.00 0.14 0.57 -0.75 4.13 4.09 1nl3A1 VAL -7 HB -0.02 -0.06 -0.00 -0.04 2.12 1.99 1nl3A1 VAL -7 HG13 0.03 0.04 -0.20 -0.04 0.97 0.80 1nl3A1 VAL -7 HG23 -0.04 -0.01 -0.00 -0.04 0.95 0.86 1nl3A1 PRO -6 HA -0.01 -0.03 0.36 -0.51 4.44 4.25 1nl3A1 PRO -6 HB2 -0.00 0.04 0.01 -0.04 2.28 2.29 1nl3A1 PRO -6 HB3 -0.00 -0.01 -0.04 -0.04 2.02 1.92 1nl3A1 PRO -6 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 1nl3A1 PRO -6 HG3 0.01 -0.03 0.03 -0.04 2.03 2.00 1nl3A1 PRO -6 HD2 0.02 0.04 0.17 -0.04 3.68 3.86 1nl3A1 PRO -6 HD3 0.01 0.22 0.14 -0.04 3.65 3.98 1nl3A1 ARG -5 H -0.02 0.12 0.15 -0.55 8.46 8.16 1nl3A1 ARG -5 HA -0.02 0.15 0.54 -0.75 4.34 4.25 1nl3A1 ARG -5 HB2 -0.02 0.14 0.15 -0.04 1.90 2.14 1nl3A1 ARG -5 HB3 -0.02 -0.31 0.19 -0.04 1.80 1.62 1nl3A1 ARG -5 HG2 -0.02 0.05 0.03 -0.04 1.67 1.69 1nl3A1 ARG -5 HG3 -0.02 -0.02 0.08 -0.04 1.67 1.67 1nl3A1 ARG -5 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.11 1nl3A1 ARG -5 HD3 -0.02 0.06 -0.03 -0.04 3.22 3.19 1nl3A1 GLY -4 H -0.02 0.15 0.11 -0.55 8.43 8.13 1nl3A1 GLY -4 HA2 -0.02 0.18 0.19 -0.51 4.01 3.85 1nl3A1 GLY -4 HA3 -0.02 0.11 0.38 -0.51 4.01 3.97 1nl3A1 SER -3 H -0.01 0.09 0.18 -0.55 8.46 8.18 1nl3A1 SER -3 HA -0.00 0.11 0.33 -0.75 4.49 4.17 1nl3A1 SER -3 HB2 -0.01 -0.39 0.31 -0.04 3.95 3.83 1nl3A1 SER -3 HB3 -0.01 0.09 0.03 -0.04 3.93 4.01 1nl3A1 MET -2 H -0.01 0.10 -0.44 -0.55 8.47 7.58 1nl3A1 MET -2 HA -0.00 0.07 0.54 -0.75 4.52 4.37 1nl3A1 MET -2 HB2 -0.01 0.02 -0.07 -0.04 2.15 2.05 1nl3A1 MET -2 HB3 -0.01 0.03 -0.11 -0.04 2.03 1.90 1nl3A1 MET -2 HG2 -0.01 0.06 -0.11 -0.04 2.63 2.53 1nl3A1 MET -2 HG3 -0.00 -0.03 -0.17 -0.04 2.56 2.32 1nl3A1 MET -2 HE3 -0.00 -0.02 -0.04 -0.04 2.10 2.00 1nl3A1 ALA -1 H -0.01 0.49 -0.24 -0.55 8.40 8.10 1nl3A1 ALA -1 HA -0.00 -0.04 0.51 -0.75 4.34 4.05 1nl3A1 ALA -1 HB3 -0.01 0.09 0.05 -0.04 1.41 1.50 1nl3A1 ASP 0 H -0.00 0.48 -0.22 -0.55 8.40 8.11 1nl3A1 ASP 0 HA 0.01 0.07 0.47 -0.75 4.63 4.42 1nl3A1 ASP 0 HB2 0.00 0.15 0.12 -0.04 2.71 2.94 1nl3A1 ASP 0 HB3 0.00 -0.02 0.00 -0.04 2.70 2.65 1nl3A1 ILE 1 H -0.00 0.36 -0.10 -0.55 8.25 7.97 1nl3A1 ILE 1 HA -0.00 0.01 0.38 -0.75 4.18 3.82 1nl3A1 ILE 1 HB -0.00 0.12 0.16 -0.04 1.89 2.12 1nl3A1 ILE 1 HG12 -0.00 -0.03 0.05 -0.04 1.49 1.46 1nl3A1 ILE 1 HG13 -0.00 0.06 0.08 -0.04 1.21 1.32 1nl3A1 ILE 1 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.73 1nl3A1 ILE 1 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 1nl3A1 LEU 2 H 0.00 0.44 -0.39 -0.55 8.37 7.87 1nl3A1 LEU 2 HA 0.00 -0.07 0.35 -0.75 4.35 3.89 1nl3A1 LEU 2 HB2 0.00 0.20 0.13 -0.04 1.64 1.93 1nl3A1 LEU 2 HB3 0.01 -0.14 -0.03 -0.04 1.64 1.44 1nl3A1 LEU 2 HG 0.00 0.11 0.00 -0.04 1.64 1.71 1nl3A1 LEU 2 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 1nl3A1 LEU 2 HD23 0.00 -0.04 -0.20 -0.04 0.89 0.61 1nl3A1 SER 3 H 0.01 0.63 -0.15 -0.55 8.46 8.40 1nl3A1 SER 3 HA 0.01 -0.06 0.45 -0.75 4.49 4.13 1nl3A1 SER 3 HB2 0.02 0.20 0.23 -0.04 3.95 4.36 1nl3A1 SER 3 HB3 0.04 -0.02 -0.05 -0.04 3.93 3.86 1nl3A1 LYS 4 H 0.00 0.75 -0.03 -0.55 8.42 8.59 1nl3A1 LYS 4 HA -0.05 0.04 0.50 -0.75 4.32 4.06 1nl3A1 LYS 4 HB2 -0.01 0.11 0.15 -0.04 1.87 2.09 1nl3A1 LYS 4 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.68 1nl3A1 LYS 4 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.38 1nl3A1 LYS 4 HG3 -0.01 -0.02 0.00 -0.04 1.46 1.40 1nl3A1 LYS 4 HD2 0.02 0.17 -0.03 -0.04 1.69 1.81 1nl3A1 LYS 4 HD3 0.01 -0.04 -0.10 -0.04 1.68 1.51 1nl3A1 LYS 4 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.94 1nl3A1 LYS 4 HE3 0.05 0.04 -0.03 -0.04 2.99 3.00 1nl3A1 LEU 5 H -0.01 0.71 0.02 -0.55 8.37 8.54 1nl3A1 LEU 5 HA -0.02 0.02 0.31 -0.75 4.35 3.91 1nl3A1 LEU 5 HB2 -0.01 0.37 0.17 -0.04 1.64 2.13 1nl3A1 LEU 5 HB3 -0.01 -0.16 -0.03 -0.04 1.64 1.40 1nl3A1 LEU 5 HG -0.01 0.05 0.03 -0.04 1.64 1.67 1nl3A1 LEU 5 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.82 1nl3A1 LEU 5 HD23 -0.01 -0.03 0.04 -0.04 0.89 0.85 1nl3A1 LEU 6 H -0.02 0.29 -1.31 -0.55 8.37 6.78 1nl3A1 LEU 6 HA -0.01 -0.16 0.40 -0.75 4.35 3.83 1nl3A1 LEU 6 HB2 -0.01 0.24 0.19 -0.04 1.64 2.03 1nl3A1 LEU 6 HB3 -0.02 0.02 0.13 -0.04 1.64 1.73 1nl3A1 LEU 6 HG -0.00 0.04 -0.09 -0.04 1.64 1.55 1nl3A1 LEU 6 HD13 0.00 -0.04 0.02 -0.04 0.93 0.87 1nl3A1 LEU 6 HD23 0.01 -0.03 -0.19 -0.04 0.89 0.65 1nl3A1 ARG 7 H -0.06 0.46 0.08 -0.55 8.46 8.39 1nl3A1 ARG 7 HA -0.04 -0.00 0.40 -0.75 4.34 3.94 1nl3A1 ARG 7 HB2 -0.11 0.16 0.16 -0.04 1.90 2.07 1nl3A1 ARG 7 HB3 -0.07 -0.01 0.10 -0.04 1.80 1.77 1nl3A1 ARG 7 HG2 -0.07 -0.07 0.05 -0.04 1.67 1.54 1nl3A1 ARG 7 HG3 -0.20 0.07 0.03 -0.04 1.67 1.53 1nl3A1 ARG 7 HD2 -0.05 0.01 0.07 -0.04 3.22 3.22 1nl3A1 ARG 7 HD3 -0.03 -0.12 -0.07 -0.04 3.22 2.96 1nl3A1 LEU 8 H -0.03 0.26 -0.95 -0.55 8.37 7.11 1nl3A1 LEU 8 HA -0.02 0.20 0.92 -0.75 4.35 4.69 1nl3A1 LEU 8 HB2 -0.02 0.05 0.02 -0.04 1.64 1.66 1nl3A1 LEU 8 HB3 -0.02 -0.01 0.14 -0.04 1.64 1.71 1nl3A1 LEU 8 HG -0.03 -0.05 -0.36 -0.04 1.64 1.15 1nl3A1 LEU 8 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.79 1nl3A1 LEU 8 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1nl3A1 GLY 9 H -0.02 0.50 0.01 -0.55 8.43 8.37 1nl3A1 GLY 9 HA2 -0.01 -0.06 0.44 -0.51 4.01 3.88 1nl3A1 GLY 9 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 1nl3A1 GLU 10 H -0.01 0.19 -0.12 -0.55 8.60 8.11 1nl3A1 GLU 10 HA -0.01 0.25 0.88 -0.75 4.29 4.66 1nl3A1 GLU 10 HB2 -0.01 0.00 0.08 -0.04 2.09 2.13 1nl3A1 GLU 10 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.95 1nl3A1 GLU 10 HG2 -0.01 0.12 -0.01 -0.04 2.34 2.40 1nl3A1 GLU 10 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.29 1nl3A1 GLY 11 H -0.00 0.05 0.01 -0.55 8.43 7.94 1nl3A1 GLY 11 HA2 0.00 -0.05 0.30 -0.51 4.01 3.75 1nl3A1 GLY 11 HA3 0.00 0.20 0.28 -0.51 4.01 3.98 1nl3A1 ARG 12 H 0.00 0.07 -0.16 -0.55 8.46 7.82 1nl3A1 ARG 12 HA 0.00 0.19 0.40 -0.75 4.34 4.18 1nl3A1 ARG 12 HB2 -0.00 -0.03 0.03 -0.04 1.90 1.86 1nl3A1 ARG 12 HB3 0.00 0.05 -0.05 -0.04 1.80 1.76 1nl3A1 ARG 12 HG2 -0.00 -0.00 -0.10 -0.04 1.67 1.52 1nl3A1 ARG 12 HG3 -0.00 0.03 -0.04 -0.04 1.67 1.62 1nl3A1 ARG 12 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.12 1nl3A1 ARG 12 HD3 0.00 0.13 -0.11 -0.04 3.22 3.20 1nl3A1 MET 13 H 0.01 0.09 -0.03 -0.55 8.47 7.99 1nl3A1 MET 13 HA 0.01 0.14 0.50 -0.75 4.52 4.43 1nl3A1 MET 13 HB2 0.01 0.15 0.02 -0.04 2.15 2.29 1nl3A1 MET 13 HB3 0.01 -0.07 0.01 -0.04 2.03 1.95 1nl3A1 MET 13 HG2 0.02 -0.04 -0.29 -0.04 2.63 2.28 1nl3A1 MET 13 HG3 0.02 0.02 -0.02 -0.04 2.56 2.54 1nl3A1 MET 13 HE3 0.01 0.03 -0.10 -0.04 2.10 2.01 1nl3A1 VAL 14 H 0.01 0.05 -0.28 -0.55 8.24 7.47 1nl3A1 VAL 14 HA 0.02 0.02 0.30 -0.75 4.13 3.72 1nl3A1 VAL 14 HB 0.01 0.07 0.07 -0.04 2.12 2.23 1nl3A1 VAL 14 HG13 0.01 0.01 -0.09 -0.04 0.97 0.87 1nl3A1 VAL 14 HG23 0.01 -0.00 0.03 -0.04 0.95 0.95 1nl3A1 LYS 15 H 0.01 0.28 -0.51 -0.55 8.42 7.65 1nl3A1 LYS 15 HA 0.02 0.02 0.42 -0.75 4.32 4.03 1nl3A1 LYS 15 HB2 0.01 0.12 0.19 -0.04 1.87 2.15 1nl3A1 LYS 15 HB3 0.01 0.01 -0.01 -0.04 1.79 1.75 1nl3A1 LYS 15 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 1nl3A1 LYS 15 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 1nl3A1 LYS 15 HD2 0.01 0.00 0.02 -0.04 1.69 1.67 1nl3A1 LYS 15 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1nl3A1 LYS 15 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1nl3A1 LYS 15 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1nl3A1 ARG 16 H 0.02 0.36 -0.05 -0.55 8.46 8.23 1nl3A1 ARG 16 HA 0.02 0.05 0.48 -0.75 4.34 4.13 1nl3A1 ARG 16 HB2 0.01 0.02 0.14 -0.04 1.90 2.02 1nl3A1 ARG 16 HB3 0.02 0.03 0.14 -0.04 1.80 1.95 1nl3A1 ARG 16 HG2 0.01 -0.03 0.00 -0.04 1.67 1.62 1nl3A1 ARG 16 HG3 0.02 -0.00 -0.08 -0.04 1.67 1.57 1nl3A1 ARG 16 HD2 0.01 -0.06 0.11 -0.04 3.22 3.24 1nl3A1 ARG 16 HD3 0.00 -0.05 0.03 -0.04 3.22 3.16 1nl3A1 LEU 17 H 0.03 0.59 -0.13 -0.55 8.37 8.31 1nl3A1 LEU 17 HA 0.06 0.06 0.41 -0.75 4.35 4.12 1nl3A1 LEU 17 HB2 0.04 0.07 0.10 -0.04 1.64 1.82 1nl3A1 LEU 17 HB3 0.06 -0.06 0.01 -0.04 1.64 1.61 1nl3A1 LEU 17 HG 0.04 0.10 -0.10 -0.04 1.64 1.64 1nl3A1 LEU 17 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.75 1nl3A1 LEU 17 HD23 0.07 0.01 -0.11 -0.04 0.89 0.82 1nl3A1 LYS 18 H 0.04 0.65 -0.05 -0.55 8.42 8.50 1nl3A1 LYS 18 HA 0.05 -0.06 0.47 -0.75 4.32 4.02 1nl3A1 LYS 18 HB2 0.03 -0.02 0.13 -0.04 1.87 1.97 1nl3A1 LYS 18 HB3 0.03 0.23 0.21 -0.04 1.79 2.22 1nl3A1 LYS 18 HG2 0.02 0.02 -0.01 -0.04 1.46 1.44 1nl3A1 LYS 18 HG3 0.03 -0.02 -0.24 -0.04 1.46 1.19 1nl3A1 LYS 18 HD2 0.03 -0.07 0.04 -0.04 1.69 1.65 1nl3A1 LYS 18 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1nl3A1 LYS 18 HE2 0.03 -0.06 -0.00 -0.04 2.99 2.92 1nl3A1 LYS 18 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1nl3A1 LYS 19 H 0.04 0.45 -0.28 -0.55 8.42 8.08 1nl3A1 LYS 19 HA 0.05 -0.02 0.44 -0.75 4.32 4.03 1nl3A1 LYS 19 HB2 0.03 0.10 0.21 -0.04 1.87 2.16 1nl3A1 LYS 19 HB3 0.03 0.09 0.01 -0.04 1.79 1.88 1nl3A1 LYS 19 HG2 0.02 -0.01 0.02 -0.04 1.46 1.44 1nl3A1 LYS 19 HG3 0.03 -0.06 0.06 -0.04 1.46 1.45 1nl3A1 LYS 19 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1nl3A1 LYS 19 HD3 0.01 0.02 -0.01 -0.04 1.68 1.67 1nl3A1 LYS 19 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 1nl3A1 LYS 19 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.92 1nl3A1 VAL 20 H 0.06 0.47 -0.16 -0.55 8.24 8.06 1nl3A1 VAL 20 HA 0.09 0.01 0.36 -0.75 4.13 3.84 1nl3A1 VAL 20 HB 0.09 0.10 0.21 -0.04 2.12 2.48 1nl3A1 VAL 20 HG13 0.13 -0.03 -0.21 -0.04 0.97 0.83 1nl3A1 VAL 20 HG23 0.04 0.01 -0.06 -0.04 0.95 0.90 1nl3A1 ALA 21 H 0.09 0.64 -0.11 -0.55 8.40 8.48 1nl3A1 ALA 21 HA 0.12 -0.00 0.27 -0.75 4.34 3.97 1nl3A1 ALA 21 HB3 0.07 0.00 0.08 -0.04 1.41 1.52 1nl3A1 ASP 22 H 0.07 0.67 -0.09 -0.55 8.40 8.51 1nl3A1 ASP 22 HA 0.04 -0.04 0.30 -0.75 4.63 4.18 1nl3A1 ASP 22 HB2 0.07 0.14 0.18 -0.04 2.71 3.06 1nl3A1 ASP 22 HB3 0.06 -0.04 0.01 -0.04 2.70 2.68 1nl3A1 TYR 23 H 0.19 0.53 -0.14 -0.55 8.29 8.32 1nl3A1 TYR 23 HA 0.03 -0.01 0.40 -0.75 4.56 4.22 1nl3A1 TYR 23 HB2 0.02 -0.00 0.11 -0.04 3.06 3.14 1nl3A1 TYR 23 HB3 0.03 0.13 0.12 -0.04 2.98 3.21 1nl3A1 TYR 23 HD2 0.02 0.01 -0.07 -0.04 7.15 7.07 1nl3A1 TYR 23 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 1nl3A1 VAL 24 H 0.12 0.52 -0.24 -0.55 8.24 8.09 1nl3A1 VAL 24 HA -0.04 0.01 0.37 -0.75 4.13 3.71 1nl3A1 VAL 24 HB 0.10 0.20 0.15 -0.04 2.12 2.53 1nl3A1 VAL 24 HG13 0.11 -0.01 -0.09 -0.04 0.97 0.94 1nl3A1 VAL 24 HG23 0.22 0.07 0.03 -0.04 0.95 1.22 1nl3A1 GLY 25 H -0.00 0.46 -0.33 -0.55 8.43 8.01 1nl3A1 GLY 25 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.81 1nl3A1 GLY 25 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 1nl3A1 THR 26 H -0.11 0.43 -0.10 -0.55 8.28 7.96 1nl3A1 THR 26 HA -0.06 -0.00 0.52 -0.75 4.39 4.10 1nl3A1 THR 26 HB -0.06 -0.07 0.16 -0.04 4.32 4.31 1nl3A1 THR 26 HG23 -0.02 0.03 0.05 -0.04 1.22 1.24 1nl3A1 LEU 27 H -0.13 0.45 -0.80 -0.55 8.37 7.33 1nl3A1 LEU 27 HA -0.09 0.10 0.74 -0.75 4.35 4.34 1nl3A1 LEU 27 HB2 -0.09 0.29 0.14 -0.04 1.64 1.94 1nl3A1 LEU 27 HB3 -0.03 -0.10 0.12 -0.04 1.64 1.59 1nl3A1 LEU 27 HG -0.59 0.19 -0.08 -0.04 1.64 1.13 1nl3A1 LEU 27 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 1nl3A1 LEU 27 HD23 -0.15 -0.00 -0.11 -0.04 0.89 0.59 1nl3A1 SER 28 H -0.04 0.45 -0.13 -0.55 8.46 8.19 1nl3A1 SER 28 HA 0.01 0.06 0.40 -0.75 4.49 4.21 1nl3A1 SER 28 HB2 -0.03 0.16 0.21 -0.04 3.95 4.24 1nl3A1 SER 28 HB3 -0.03 -0.05 0.13 -0.04 3.93 3.94 1nl3A1 ASP 29 H -0.02 0.20 -0.09 -0.55 8.40 7.95 1nl3A1 ASP 29 HA 0.01 0.04 0.37 -0.75 4.63 4.29 1nl3A1 ASP 29 HB2 -0.01 0.07 0.07 -0.04 2.71 2.80 1nl3A1 ASP 29 HB3 0.00 0.05 -0.07 -0.04 2.70 2.64 1nl3A1 ASP 30 H 0.00 0.17 -0.32 -0.55 8.40 7.71 1nl3A1 ASP 30 HA 0.02 0.02 0.35 -0.75 4.63 4.27 1nl3A1 ASP 30 HB2 0.02 0.16 0.07 -0.04 2.71 2.93 1nl3A1 ASP 30 HB3 0.03 -0.00 -0.02 -0.04 2.70 2.67 1nl3A1 VAL 31 H 0.04 0.35 -0.17 -0.55 8.24 7.91 1nl3A1 VAL 31 HA 0.06 0.09 0.63 -0.75 4.13 4.15 1nl3A1 VAL 31 HB 0.09 -0.03 0.01 -0.04 2.12 2.15 1nl3A1 VAL 31 HG13 0.09 -0.01 -0.07 -0.04 0.97 0.94 1nl3A1 VAL 31 HG23 0.06 0.06 0.05 -0.04 0.95 1.08 1nl3A1 GLU 32 H 0.04 0.73 0.02 -0.55 8.60 8.84 1nl3A1 GLU 32 HA 0.09 0.01 0.43 -0.75 4.29 4.06 1nl3A1 GLU 32 HB2 0.03 0.07 0.08 -0.04 2.09 2.23 1nl3A1 GLU 32 HB3 0.05 -0.02 -0.05 -0.04 1.99 1.93 1nl3A1 GLU 32 HG2 0.09 -0.01 0.01 -0.04 2.34 2.39 1nl3A1 GLU 32 HG3 0.07 -0.02 -0.01 -0.04 2.34 2.34 1nl3A1 LYS 33 H 0.04 0.33 -0.39 -0.55 8.42 7.84 1nl3A1 LYS 33 HA 0.03 0.01 0.28 -0.75 4.32 3.89 1nl3A1 LYS 33 HB2 0.03 0.12 0.03 -0.04 1.87 2.01 1nl3A1 LYS 33 HB3 0.02 -0.10 0.10 -0.04 1.79 1.77 1nl3A1 LYS 33 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.39 1nl3A1 LYS 33 HG3 0.02 0.10 0.01 -0.04 1.46 1.55 1nl3A1 LYS 33 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1nl3A1 LYS 33 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1nl3A1 LYS 33 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1nl3A1 LYS 33 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1nl3A1 LEU 34 H 0.05 0.46 -0.59 -0.55 8.37 7.74 1nl3A1 LEU 34 HA 0.03 -0.01 0.49 -0.75 4.35 4.11 1nl3A1 LEU 34 HB2 0.06 0.13 0.04 -0.04 1.64 1.83 1nl3A1 LEU 34 HB3 0.04 -0.16 -0.04 -0.04 1.64 1.44 1nl3A1 LEU 34 HG 0.04 0.15 0.09 -0.04 1.64 1.88 1nl3A1 LEU 34 HD13 0.04 -0.00 -0.06 -0.04 0.93 0.87 1nl3A1 LEU 34 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.76 1nl3A1 THR 35 H 0.02 0.05 0.18 -0.55 8.28 7.98 1nl3A1 THR 35 HA 0.04 0.18 0.63 -0.75 4.39 4.48 1nl3A1 THR 35 HB 0.01 -0.39 0.00 -0.04 4.32 3.90 1nl3A1 THR 35 HG23 0.01 0.03 0.14 -0.04 1.22 1.36 1nl3A1 ASP 36 H 0.06 0.18 0.18 -0.55 8.40 8.28 1nl3A1 ASP 36 HA 0.21 0.19 0.67 -0.75 4.63 4.95 1nl3A1 ASP 36 HB2 0.07 -0.06 0.15 -0.04 2.71 2.83 1nl3A1 ASP 36 HB3 0.16 0.09 0.07 -0.04 2.70 2.98 1nl3A1 ALA 37 H -0.01 0.09 0.00 -0.55 8.40 7.94 1nl3A1 ALA 37 HA -0.08 0.14 0.42 -0.75 4.34 4.07 1nl3A1 ALA 37 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1nl3A1 GLU 38 H -0.00 -0.03 -0.43 -0.55 8.60 7.59 1nl3A1 GLU 38 HA -0.02 0.08 0.41 -0.75 4.29 4.00 1nl3A1 GLU 38 HB2 0.01 -0.13 0.14 -0.04 2.09 2.08 1nl3A1 GLU 38 HB3 0.01 0.11 -0.03 -0.04 1.99 2.03 1nl3A1 GLU 38 HG2 -0.01 0.06 0.04 -0.04 2.34 2.39 1nl3A1 GLU 38 HG3 -0.01 -0.04 -0.00 -0.04 2.34 2.25 1nl3A1 LEU 39 H 0.02 0.36 -0.28 -0.55 8.37 7.92 1nl3A1 LEU 39 HA 0.06 0.05 0.58 -0.75 4.35 4.28 1nl3A1 LEU 39 HB2 0.14 0.18 0.18 -0.04 1.64 2.10 1nl3A1 LEU 39 HB3 0.18 0.04 0.12 -0.04 1.64 1.94 1nl3A1 LEU 39 HG 0.23 0.00 -0.00 -0.04 1.64 1.83 1nl3A1 LEU 39 HD13 0.11 -0.01 0.08 -0.04 0.93 1.07 1nl3A1 LEU 39 HD23 0.21 -0.00 -0.08 -0.04 0.89 0.97 1nl3A1 ARG 40 H -0.14 0.67 0.02 -0.55 8.46 8.46 1nl3A1 ARG 40 HA -0.09 0.07 0.42 -0.75 4.34 3.98 1nl3A1 ARG 40 HB2 -0.43 0.07 0.15 -0.04 1.90 1.65 1nl3A1 ARG 40 HB3 -0.16 -0.01 0.11 -0.04 1.80 1.70 1nl3A1 ARG 40 HG2 -0.08 -0.05 -0.13 -0.04 1.67 1.37 1nl3A1 ARG 40 HG3 -0.18 0.21 -0.07 -0.04 1.67 1.59 1nl3A1 ARG 40 HD2 -0.15 -0.08 0.00 -0.04 3.22 2.95 1nl3A1 ARG 40 HD3 -0.08 -0.06 -0.05 -0.04 3.22 2.99 1nl3A1 ALA 41 H -0.05 0.31 -0.40 -0.55 8.40 7.71 1nl3A1 ALA 41 HA -0.04 0.03 0.43 -0.75 4.34 4.01 1nl3A1 ALA 41 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 1nl3A1 LYS 42 H -0.04 0.46 -0.42 -0.55 8.42 7.86 1nl3A1 LYS 42 HA -0.29 -0.05 0.39 -0.75 4.32 3.61 1nl3A1 LYS 42 HB2 0.02 0.37 0.23 -0.04 1.87 2.45 1nl3A1 LYS 42 HB3 -0.23 -0.09 0.03 -0.04 1.79 1.46 1nl3A1 LYS 42 HG2 -0.03 0.25 0.19 -0.04 1.46 1.82 1nl3A1 LYS 42 HG3 0.00 -0.06 0.07 -0.04 1.46 1.42 1nl3A1 LYS 42 HD2 -0.40 -0.07 0.06 -0.04 1.69 1.24 1nl3A1 LYS 42 HD3 -0.15 -0.02 0.00 -0.04 1.68 1.46 1nl3A1 LYS 42 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1nl3A1 LYS 42 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.95 1nl3A1 THR 43 H 0.07 0.43 -0.31 -0.55 8.28 7.92 1nl3A1 THR 43 HA 0.33 -0.05 0.38 -0.75 4.39 4.29 1nl3A1 THR 43 HB 0.12 0.35 0.25 -0.04 4.32 5.00 1nl3A1 THR 43 HG23 0.12 -0.03 -0.11 -0.04 1.22 1.15 1nl3A1 ASP 44 H -0.02 0.35 -0.18 -0.55 8.40 8.01 1nl3A1 ASP 44 HA 0.02 0.07 0.51 -0.75 4.63 4.47 1nl3A1 ASP 44 HB2 -0.03 0.08 0.15 -0.04 2.71 2.88 1nl3A1 ASP 44 HB3 -0.01 -0.05 0.03 -0.04 2.70 2.62 1nl3A1 GLU 45 H -0.13 0.54 -0.06 -0.55 8.60 8.40 1nl3A1 GLU 45 HA -0.07 -0.01 0.49 -0.75 4.29 3.96 1nl3A1 GLU 45 HB2 -0.18 -0.00 0.10 -0.04 2.09 1.97 1nl3A1 GLU 45 HB3 -0.47 0.16 0.16 -0.04 1.99 1.80 1nl3A1 GLU 45 HG2 -0.09 -0.02 -0.08 -0.04 2.34 2.10 1nl3A1 GLU 45 HG3 -0.08 -0.04 0.02 -0.04 2.34 2.20 1nl3A1 PHE 46 H -0.19 0.62 -0.14 -0.55 8.34 8.08 1nl3A1 PHE 46 HA -0.00 -0.02 0.29 -0.75 4.62 4.13 1nl3A1 PHE 46 HB2 -0.01 0.16 0.16 -0.04 3.15 3.42 1nl3A1 PHE 46 HB3 -0.05 -0.04 -0.02 -0.04 3.06 2.92 1nl3A1 PHE 46 HD2 0.07 0.01 -0.11 -0.04 7.28 7.21 1nl3A1 PHE 46 HE2 0.13 -0.02 -0.10 -0.04 7.38 7.35 1nl3A1 PHE 46 HZ 0.09 -0.01 -0.30 -0.04 7.32 7.06 1nl3A1 LYS 47 H 0.10 0.55 -0.05 -0.55 8.42 8.47 1nl3A1 LYS 47 HA 0.03 0.10 0.35 -0.75 4.32 4.05 1nl3A1 LYS 47 HB2 0.03 0.03 0.19 -0.04 1.87 2.08 1nl3A1 LYS 47 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 1nl3A1 LYS 47 HG2 0.03 -0.04 0.12 -0.04 1.46 1.52 1nl3A1 LYS 47 HG3 0.04 0.00 0.05 -0.04 1.46 1.50 1nl3A1 LYS 47 HD2 0.01 -0.07 0.04 -0.04 1.69 1.62 1nl3A1 LYS 47 HD3 -0.00 0.36 0.12 -0.04 1.68 2.11 1nl3A1 LYS 47 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1nl3A1 LYS 47 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1nl3A1 ARG 48 H 0.03 0.46 -0.30 -0.55 8.46 8.09 1nl3A1 ARG 48 HA 0.01 0.04 0.57 -0.75 4.34 4.21 1nl3A1 ARG 48 HB2 0.00 -0.07 0.10 -0.04 1.90 1.89 1nl3A1 ARG 48 HB3 0.00 0.21 0.15 -0.04 1.80 2.12 1nl3A1 ARG 48 HG2 -0.00 0.13 0.01 -0.04 1.67 1.77 1nl3A1 ARG 48 HG3 0.00 -0.08 -0.14 -0.04 1.67 1.41 1nl3A1 ARG 48 HD2 -0.01 -0.07 -0.02 -0.04 3.22 3.08 1nl3A1 ARG 48 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1nl3A1 ARG 49 H 0.06 0.50 -0.18 -0.55 8.46 8.28 1nl3A1 ARG 49 HA 0.03 0.02 0.69 -0.75 4.34 4.32 1nl3A1 ARG 49 HB2 0.13 0.13 0.14 -0.04 1.90 2.26 1nl3A1 ARG 49 HB3 0.08 -0.07 0.01 -0.04 1.80 1.78 1nl3A1 ARG 49 HG2 0.04 -0.04 0.05 -0.04 1.67 1.69 1nl3A1 ARG 49 HG3 0.03 -0.01 0.01 -0.04 1.67 1.66 1nl3A1 ARG 49 HD2 0.04 -0.07 -0.04 -0.04 3.22 3.11 1nl3A1 ARG 49 HD3 0.11 0.02 -0.16 -0.04 3.22 3.15 1nl3A1 LEU 50 H 0.03 0.30 -0.39 -0.55 8.37 7.77 1nl3A1 LEU 50 HA 0.00 0.16 0.76 -0.75 4.35 4.52 1nl3A1 LEU 50 HB2 0.01 0.17 0.13 -0.04 1.64 1.91 1nl3A1 LEU 50 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.54 1nl3A1 LEU 50 HG -0.01 -0.04 -0.18 -0.04 1.64 1.36 1nl3A1 LEU 50 HD13 -0.04 0.00 -0.21 -0.04 0.93 0.64 1nl3A1 LEU 50 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.75 1nl3A1 ALA 51 H 0.01 0.21 -0.10 -0.55 8.40 7.97 1nl3A1 ALA 51 HA -0.00 0.14 0.61 -0.75 4.34 4.33 1nl3A1 ALA 51 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 1nl3A1 ASP 52 H 0.01 0.15 -0.47 -0.55 8.40 7.54 1nl3A1 ASP 52 HA 0.00 -0.05 0.54 -0.75 4.63 4.37 1nl3A1 ASP 52 HB2 0.01 0.24 0.15 -0.04 2.71 3.07 1nl3A1 ASP 52 HB3 0.01 0.09 -0.10 -0.04 2.70 2.66 1nl3A1 GLN 53 H -0.00 0.04 0.20 -0.55 8.47 8.16 1nl3A1 GLN 53 HA -0.00 0.25 0.73 -0.75 4.36 4.59 1nl3A1 GLN 53 HB2 -0.00 -0.04 -0.01 -0.04 2.15 2.06 1nl3A1 GLN 53 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 1nl3A1 GLN 53 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.35 1nl3A1 GLN 53 HG3 -0.00 0.22 -0.03 -0.04 2.39 2.54 1nl3A1 GLN 53 HE21 -0.00 -0.03 0.06 -0.04 6.97 6.96 1nl3A1 GLN 53 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 1nl3A1 LYS 54 H 0.00 -0.04 0.04 -0.55 8.42 7.86 1nl3A1 LYS 54 HA -0.00 0.11 0.60 -0.75 4.32 4.28 1nl3A1 LYS 54 HB2 0.00 -0.06 0.12 -0.04 1.87 1.90 1nl3A1 LYS 54 HB3 0.00 0.03 -0.02 -0.04 1.79 1.77 1nl3A1 LYS 54 HG2 0.00 -0.03 0.06 -0.04 1.46 1.45 1nl3A1 LYS 54 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1nl3A1 LYS 54 HD2 -0.00 0.06 -0.02 -0.04 1.69 1.69 1nl3A1 LYS 54 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.63 1nl3A1 LYS 54 HE2 -0.00 0.02 0.03 -0.04 2.99 3.00 1nl3A1 LYS 54 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 1nl3A1 ASN 55 H 0.00 0.03 -0.16 -0.55 8.53 7.86 1nl3A1 ASN 55 HA 0.00 0.21 0.78 -0.75 4.76 5.00 1nl3A1 ASN 55 HB2 0.01 -0.05 0.12 -0.04 2.88 2.91 1nl3A1 ASN 55 HB3 0.01 0.04 0.10 -0.04 2.79 2.90 1nl3A1 ASN 55 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.94 1nl3A1 ASN 55 HD22 0.01 0.00 -0.00 -0.04 7.74 7.70 1nl3A1 PRO 56 HA 0.00 0.24 0.02 -0.51 4.44 4.19 1nl3A1 PRO 56 HB2 -0.01 -0.03 -0.08 -0.04 2.28 2.13 1nl3A1 PRO 56 HB3 -0.00 0.10 -0.00 -0.04 2.02 2.07 1nl3A1 PRO 56 HG2 -0.00 -0.06 0.05 -0.04 2.03 1.98 1nl3A1 PRO 56 HG3 -0.00 0.03 0.00 -0.04 2.03 2.02 1nl3A1 PRO 56 HD2 -0.00 0.02 0.03 -0.04 3.68 3.69 1nl3A1 PRO 56 HD3 -0.00 0.31 -0.43 -0.04 3.65 3.49 1nl3A1 GLU 57 H 0.00 0.39 0.26 -0.55 8.60 8.70 1nl3A1 GLU 57 HA -0.01 0.09 1.00 -0.75 4.29 4.62 1nl3A1 GLU 57 HB2 0.01 0.18 0.05 -0.04 2.09 2.29 1nl3A1 GLU 57 HB3 -0.00 -0.13 0.05 -0.04 1.99 1.87 1nl3A1 GLU 57 HG2 0.01 0.02 -0.12 -0.04 2.34 2.20 1nl3A1 GLU 57 HG3 0.01 0.21 -0.09 -0.04 2.34 2.43 1nl3A1 THR 58 H -0.02 0.02 0.18 -0.55 8.28 7.91 1nl3A1 THR 58 HA -0.03 0.36 0.91 -0.75 4.39 4.87 1nl3A1 THR 58 HB -0.02 -0.07 0.17 -0.04 4.32 4.35 1nl3A1 THR 58 HG23 -0.02 0.06 -0.05 -0.04 1.22 1.17 1nl3A1 LEU 59 H -0.04 0.26 0.14 -0.55 8.37 8.18 1nl3A1 LEU 59 HA -0.14 0.14 0.37 -0.75 4.35 3.97 1nl3A1 LEU 59 HB2 0.01 -0.02 0.05 -0.04 1.64 1.65 1nl3A1 LEU 59 HB3 -0.14 0.01 -0.06 -0.04 1.64 1.41 1nl3A1 LEU 59 HG -0.05 0.01 0.06 -0.04 1.64 1.62 1nl3A1 LEU 59 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.84 1nl3A1 LEU 59 HD23 -0.11 0.03 -0.08 -0.04 0.89 0.68 1nl3A1 ASP 60 H -0.02 0.09 -0.23 -0.55 8.40 7.69 1nl3A1 ASP 60 HA -0.05 0.10 0.47 -0.75 4.63 4.40 1nl3A1 ASP 60 HB2 -0.02 -0.03 0.02 -0.04 2.71 2.64 1nl3A1 ASP 60 HB3 -0.01 0.02 -0.05 -0.04 2.70 2.62 1nl3A1 ASP 61 H -0.05 0.09 -0.19 -0.55 8.40 7.70 1nl3A1 ASP 61 HA -0.05 0.03 0.46 -0.75 4.63 4.32 1nl3A1 ASP 61 HB2 -0.03 0.14 0.06 -0.04 2.71 2.84 1nl3A1 ASP 61 HB3 -0.02 0.03 0.10 -0.04 2.70 2.77 1nl3A1 LEU 62 H -0.13 0.32 -0.42 -0.55 8.37 7.59 1nl3A1 LEU 62 HA -0.12 0.11 0.71 -0.75 4.35 4.30 1nl3A1 LEU 62 HB2 -0.24 0.09 0.03 -0.04 1.64 1.48 1nl3A1 LEU 62 HB3 -0.47 -0.12 0.05 -0.04 1.64 1.06 1nl3A1 LEU 62 HG -0.06 0.07 -0.18 -0.04 1.64 1.43 1nl3A1 LEU 62 HD13 -0.06 0.01 -0.13 -0.04 0.93 0.71 1nl3A1 LEU 62 HD23 0.10 -0.00 -0.10 -0.04 0.89 0.84 1nl3A1 LEU 63 H -0.25 0.34 -0.32 -0.55 8.37 7.59 1nl3A1 LEU 63 HA -0.63 -0.03 0.18 -0.75 4.35 3.12 1nl3A1 LEU 63 HB2 -0.53 0.07 0.10 -0.04 1.64 1.24 1nl3A1 LEU 63 HB3 -0.30 0.09 0.12 -0.04 1.64 1.52 1nl3A1 LEU 63 HG -1.96 -0.08 -0.07 -0.04 1.64 -0.51 1nl3A1 LEU 63 HD13 -0.35 -0.01 -0.05 -0.04 0.93 0.48 1nl3A1 LEU 63 HD23 -0.18 -0.01 -0.23 -0.04 0.89 0.43 1nl3A1 PRO 64 HA 0.09 0.02 0.34 -0.51 4.44 4.38 1nl3A1 PRO 64 HB2 0.20 0.03 0.03 -0.04 2.28 2.50 1nl3A1 PRO 64 HB3 0.45 0.02 -0.01 -0.04 2.02 2.44 1nl3A1 PRO 64 HG2 0.06 0.06 0.03 -0.04 2.03 2.14 1nl3A1 PRO 64 HG3 0.09 -0.01 0.02 -0.04 2.03 2.09 1nl3A1 PRO 64 HD2 -0.06 0.27 -0.30 -0.04 3.68 3.54 1nl3A1 PRO 64 HD3 -0.12 0.14 0.05 -0.04 3.65 3.69 1nl3A1 GLU 65 H -0.00 0.24 -0.22 -0.55 8.60 8.07 1nl3A1 GLU 65 HA 0.14 0.05 0.47 -0.75 4.29 4.19 1nl3A1 GLU 65 HB2 0.11 0.09 0.12 -0.04 2.09 2.37 1nl3A1 GLU 65 HB3 0.50 0.00 -0.02 -0.04 1.99 2.44 1nl3A1 GLU 65 HG2 0.17 -0.01 0.00 -0.04 2.34 2.47 1nl3A1 GLU 65 HG3 0.14 -0.06 -0.03 -0.04 2.34 2.35 1nl3A1 ALA 66 H -0.38 0.71 0.06 -0.55 8.40 8.25 1nl3A1 ALA 66 HA 0.00 0.03 0.42 -0.75 4.34 4.04 1nl3A1 ALA 66 HB3 -0.39 0.01 -0.01 -0.04 1.41 0.97 1nl3A1 PHE 67 H 0.09 0.67 -0.18 -0.55 8.34 8.37 1nl3A1 PHE 67 HA 0.08 -0.03 0.43 -0.75 4.62 4.35 1nl3A1 PHE 67 HB2 0.03 0.29 0.12 -0.04 3.15 3.55 1nl3A1 PHE 67 HB3 0.04 -0.08 -0.07 -0.04 3.06 2.91 1nl3A1 PHE 67 HD2 0.05 -0.01 -0.15 -0.04 7.28 7.12 1nl3A1 PHE 67 HE2 0.03 0.02 -0.39 -0.04 7.38 6.99 1nl3A1 PHE 67 HZ 0.05 0.06 -0.29 -0.04 7.32 7.10 1nl3A1 ALA 68 H 0.19 0.53 -0.11 -0.55 8.40 8.46 1nl3A1 ALA 68 HA 0.10 -0.02 0.36 -0.75 4.34 4.02 1nl3A1 ALA 68 HB3 0.09 0.04 0.11 -0.04 1.41 1.61 1nl3A1 VAL 69 H 0.22 0.64 -0.12 -0.55 8.24 8.43 1nl3A1 VAL 69 HA 0.14 -0.00 0.42 -0.75 4.13 3.93 1nl3A1 VAL 69 HB 0.44 0.13 0.14 -0.04 2.12 2.79 1nl3A1 VAL 69 HG13 0.20 -0.01 -0.15 -0.04 0.97 0.98 1nl3A1 VAL 69 HG23 0.21 -0.01 0.05 -0.04 0.95 1.16 1nl3A1 ALA 70 H 0.14 0.57 -0.19 -0.55 8.40 8.37 1nl3A1 ALA 70 HA -0.17 0.04 0.49 -0.75 4.34 3.95 1nl3A1 ALA 70 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1nl3A1 ARG 71 H 0.05 0.69 -0.14 -0.55 8.46 8.51 1nl3A1 ARG 71 HA -0.01 -0.04 0.39 -0.75 4.34 3.92 1nl3A1 ARG 71 HB2 0.01 0.10 0.10 -0.04 1.90 2.07 1nl3A1 ARG 71 HB3 0.03 0.12 0.13 -0.04 1.80 2.04 1nl3A1 ARG 71 HG2 -0.02 -0.10 0.01 -0.04 1.67 1.52 1nl3A1 ARG 71 HG3 -0.03 -0.06 -0.00 -0.04 1.67 1.53 1nl3A1 ARG 71 HD2 0.00 0.01 -0.08 -0.04 3.22 3.11 1nl3A1 ARG 71 HD3 -0.03 -0.04 -0.11 -0.04 3.22 3.00 1nl3A1 GLU 72 H 0.07 0.59 -0.11 -0.55 8.60 8.60 1nl3A1 GLU 72 HA 0.16 -0.01 0.46 -0.75 4.29 4.15 1nl3A1 GLU 72 HB2 0.09 -0.03 0.04 -0.04 2.09 2.14 1nl3A1 GLU 72 HB3 0.10 0.12 0.10 -0.04 1.99 2.26 1nl3A1 GLU 72 HG2 0.11 0.12 -0.20 -0.04 2.34 2.33 1nl3A1 GLU 72 HG3 0.12 -0.03 -0.33 -0.04 2.34 2.06 1nl3A1 ALA 73 H 0.04 0.52 -0.15 -0.55 8.40 8.26 1nl3A1 ALA 73 HA -0.17 0.02 0.45 -0.75 4.34 3.88 1nl3A1 ALA 73 HB3 -0.00 0.06 0.11 -0.04 1.41 1.53 1nl3A1 ALA 74 H -0.04 0.56 -0.23 -0.55 8.40 8.15 1nl3A1 ALA 74 HA -0.10 -0.04 0.39 -0.75 4.34 3.83 1nl3A1 ALA 74 HB3 -0.01 0.05 0.15 -0.04 1.41 1.56 1nl3A1 TRP 75 H 0.19 0.41 -0.25 -0.55 7.97 7.77 1nl3A1 TRP 75 HA -0.03 -0.28 0.09 -0.75 4.62 3.64 1nl3A1 TRP 75 HB2 -0.05 -0.06 0.02 -0.04 3.23 3.10 1nl3A1 TRP 75 HB3 -0.05 0.19 0.18 -0.04 3.23 3.50 1nl3A1 TRP 75 HD1 -0.02 0.06 -0.05 -0.04 7.22 7.17 1nl3A1 TRP 75 HE1 -0.01 0.01 -0.06 -0.04 10.20 10.09 1nl3A1 TRP 75 HE3 -0.02 -0.21 -0.19 -0.04 7.59 7.13 1nl3A1 TRP 75 HZ2 -0.00 0.01 -0.04 -0.04 7.44 7.37 1nl3A1 TRP 75 HZ3 0.02 0.11 -0.28 -0.04 7.13 6.94 1nl3A1 TRP 75 HH2 0.01 0.02 -0.05 -0.04 7.19 7.13 1nl3A1 ARG 76 H -0.06 0.68 -0.08 -0.55 8.46 8.45 1nl3A1 ARG 76 HA -0.52 0.01 0.45 -0.75 4.34 3.52 1nl3A1 ARG 76 HB2 -0.31 0.12 0.18 -0.04 1.90 1.85 1nl3A1 ARG 76 HB3 -0.29 -0.07 0.03 -0.04 1.80 1.43 1nl3A1 ARG 76 HG2 -0.14 -0.06 0.03 -0.04 1.67 1.46 1nl3A1 ARG 76 HG3 0.02 0.12 0.03 -0.04 1.67 1.79 1nl3A1 ARG 76 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 1nl3A1 ARG 76 HD3 0.01 -0.08 -0.01 -0.04 3.22 3.10 1nl3A1 VAL 77 H -0.24 0.35 -0.29 -0.55 8.24 7.52 1nl3A1 VAL 77 HA -0.13 0.13 0.60 -0.75 4.13 3.97 1nl3A1 VAL 77 HB -0.27 -0.02 0.03 -0.04 2.12 1.82 1nl3A1 VAL 77 HG13 -0.26 -0.01 -0.22 -0.04 0.97 0.44 1nl3A1 VAL 77 HG23 -0.70 0.03 -0.04 -0.04 0.95 0.19 1nl3A1 LEU 78 H -0.09 0.84 0.15 -0.55 8.37 8.73 1nl3A1 LEU 78 HA -0.12 0.15 0.74 -0.75 4.35 4.36 1nl3A1 LEU 78 HB2 0.02 0.25 0.15 -0.04 1.64 2.02 1nl3A1 LEU 78 HB3 0.15 -0.10 -0.01 -0.04 1.64 1.64 1nl3A1 LEU 78 HG 0.05 -0.08 -0.00 -0.04 1.64 1.57 1nl3A1 LEU 78 HD13 -0.33 0.04 -0.14 -0.04 0.93 0.47 1nl3A1 LEU 78 HD23 0.03 -0.03 0.01 -0.04 0.89 0.87 1nl3A1 ASP 79 H -0.10 0.31 -0.26 -0.55 8.40 7.81 1nl3A1 ASP 79 HA -0.66 0.20 0.33 -0.75 4.63 3.75 1nl3A1 ASP 79 HB2 0.14 0.11 0.24 -0.04 2.71 3.16 1nl3A1 ASP 79 HB3 -0.10 -0.09 0.19 -0.04 2.70 2.65 1nl3A1 GLN 80 H 0.31 0.20 -0.15 -0.55 8.47 8.28 1nl3A1 GLN 80 HA 0.27 0.05 0.53 -0.75 4.36 4.46 1nl3A1 GLN 80 HB2 0.21 0.20 -0.44 -0.04 2.15 2.08 1nl3A1 GLN 80 HB3 0.15 -0.02 -0.15 -0.04 2.02 1.95 1nl3A1 GLN 80 HG2 0.09 -0.09 -0.12 -0.04 2.40 2.24 1nl3A1 GLN 80 HG3 -0.01 -0.02 -0.35 -0.04 2.39 1.97 1nl3A1 GLN 80 HE21 0.13 -0.03 -0.03 -0.04 6.97 7.00 1nl3A1 GLN 80 HE22 0.17 -0.03 -0.06 -0.04 7.69 7.72 1nl3A1 ARG 81 H 0.12 0.17 0.01 -0.55 8.46 8.21 1nl3A1 ARG 81 HA 0.09 0.24 0.69 -0.75 4.34 4.61 1nl3A1 ARG 81 HB2 -0.16 -0.03 0.02 -0.04 1.90 1.69 1nl3A1 ARG 81 HB3 -0.39 -0.05 0.10 -0.04 1.80 1.43 1nl3A1 ARG 81 HG2 -0.13 0.14 -0.21 -0.04 1.67 1.42 1nl3A1 ARG 81 HG3 -0.09 0.06 -0.07 -0.04 1.67 1.53 1nl3A1 ARG 81 HD2 -0.66 -0.01 -0.04 -0.04 3.22 2.47 1nl3A1 ARG 81 HD3 -0.29 -0.05 -0.07 -0.04 3.22 2.77 1nl3A1 PRO 82 HA -0.22 -0.10 0.37 -0.51 4.44 3.97 1nl3A1 PRO 82 HB2 -0.06 0.03 0.01 -0.04 2.28 2.22 1nl3A1 PRO 82 HB3 -0.07 -0.05 -0.03 -0.04 2.02 1.83 1nl3A1 PRO 82 HG2 -0.05 0.06 0.05 -0.04 2.03 2.04 1nl3A1 PRO 82 HG3 -0.06 -0.01 -0.01 -0.04 2.03 1.91 1nl3A1 PRO 82 HD2 -0.01 0.24 0.31 -0.04 3.68 4.18 1nl3A1 PRO 82 HD3 -0.01 0.35 0.24 -0.04 3.65 4.18 1nl3A1 PHE 83 H -0.23 0.04 0.18 -0.55 8.34 7.77 1nl3A1 PHE 83 HA -0.03 0.23 0.50 -0.75 4.62 4.56 1nl3A1 PHE 83 HB2 -0.00 -0.14 0.09 -0.04 3.15 3.05 1nl3A1 PHE 83 HB3 -0.01 -0.05 0.17 -0.04 3.06 3.13 1nl3A1 PHE 83 HD2 -0.01 0.00 0.06 -0.04 7.28 7.29 1nl3A1 PHE 83 HE2 0.01 0.02 0.01 -0.04 7.38 7.37 1nl3A1 PHE 83 HZ 0.03 0.04 0.00 -0.04 7.32 7.34 1nl3A1 ASP 84 H 0.16 0.23 0.17 -0.55 8.40 8.41 1nl3A1 ASP 84 HA 0.06 0.14 0.41 -0.75 4.63 4.49 1nl3A1 ASP 84 HB2 0.05 -0.01 0.17 -0.04 2.71 2.87 1nl3A1 ASP 84 HB3 0.04 0.04 0.00 -0.04 2.70 2.74 1nl3A1 VAL 85 H 0.08 0.15 -0.10 -0.55 8.24 7.82 1nl3A1 VAL 85 HA 0.04 0.08 0.44 -0.75 4.13 3.94 1nl3A1 VAL 85 HB 0.03 0.10 0.00 -0.04 2.12 2.22 1nl3A1 VAL 85 HG13 0.01 0.03 -0.16 -0.04 0.97 0.81 1nl3A1 VAL 85 HG23 0.05 -0.04 -0.08 -0.04 0.95 0.84 1nl3A1 GLN 86 H 0.13 0.09 -0.51 -0.55 8.47 7.64 1nl3A1 GLN 86 HA 0.04 -0.01 0.50 -0.75 4.36 4.14 1nl3A1 GLN 86 HB2 0.06 0.14 0.06 -0.04 2.15 2.37 1nl3A1 GLN 86 HB3 -0.01 0.02 -0.06 -0.04 2.02 1.93 1nl3A1 GLN 86 HG2 0.04 -0.09 -0.03 -0.04 2.40 2.27 1nl3A1 GLN 86 HG3 0.12 0.01 -0.00 -0.04 2.39 2.48 1nl3A1 GLN 86 HE21 -0.04 0.01 0.01 -0.04 6.97 6.92 1nl3A1 GLN 86 HE22 0.01 -0.03 0.10 -0.04 7.69 7.73 1nl3A1 VAL 87 H 0.03 0.42 -0.22 -0.55 8.24 7.93 1nl3A1 VAL 87 HA -0.10 0.06 0.37 -0.75 4.13 3.70 1nl3A1 VAL 87 HB 0.05 0.08 0.15 -0.04 2.12 2.35 1nl3A1 VAL 87 HG13 0.11 0.01 -0.14 -0.04 0.97 0.91 1nl3A1 VAL 87 HG23 -0.01 0.05 -0.11 -0.04 0.95 0.84 1nl3A1 MET 88 H 0.05 0.60 -0.03 -0.55 8.47 8.55 1nl3A1 MET 88 HA 0.08 0.05 0.39 -0.75 4.52 4.29 1nl3A1 MET 88 HB2 0.04 0.11 0.16 -0.04 2.15 2.42 1nl3A1 MET 88 HB3 0.05 -0.05 -0.06 -0.04 2.03 1.92 1nl3A1 MET 88 HG2 0.06 -0.00 -0.34 -0.04 2.63 2.30 1nl3A1 MET 88 HG3 0.05 0.14 -0.01 -0.04 2.56 2.70 1nl3A1 MET 88 HE3 0.03 -0.01 0.02 -0.04 2.10 2.10 1nl3A1 GLY 89 H 0.04 0.59 -0.18 -0.55 8.43 8.33 1nl3A1 GLY 89 HA2 0.04 -0.04 0.27 -0.51 4.01 3.77 1nl3A1 GLY 89 HA3 0.03 0.02 0.22 -0.51 4.01 3.77 1nl3A1 ALA 90 H -0.01 0.56 -0.35 -0.55 8.40 8.07 1nl3A1 ALA 90 HA 0.02 -0.05 0.38 -0.75 4.34 3.94 1nl3A1 ALA 90 HB3 -0.32 0.06 0.08 -0.04 1.41 1.19 1nl3A1 ALA 91 H 0.18 0.58 -0.14 -0.55 8.40 8.47 1nl3A1 ALA 91 HA 0.42 0.02 0.39 -0.75 4.34 4.42 1nl3A1 ALA 91 HB3 0.21 0.02 0.08 -0.04 1.41 1.68 1nl3A1 ALA 92 H 0.11 0.58 -0.09 -0.55 8.40 8.45 1nl3A1 ALA 92 HA 0.07 0.01 0.33 -0.75 4.34 3.99 1nl3A1 ALA 92 HB3 0.05 0.01 -0.00 -0.04 1.41 1.43 1nl3A1 LEU 93 H 0.12 0.51 -0.31 -0.55 8.37 8.14 1nl3A1 LEU 93 HA 0.09 0.06 0.45 -0.75 4.35 4.20 1nl3A1 LEU 93 HB2 0.15 0.16 0.07 -0.04 1.64 1.98 1nl3A1 LEU 93 HB3 0.13 -0.06 -0.03 -0.04 1.64 1.65 1nl3A1 LEU 93 HG 0.05 0.18 -0.03 -0.04 1.64 1.81 1nl3A1 LEU 93 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.73 1nl3A1 LEU 93 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.75 1nl3A1 HIS 94 H 0.29 0.51 -0.11 -0.55 8.41 8.55 1nl3A1 HIS 94 HA 0.11 0.03 0.41 -0.75 4.63 4.43 1nl3A1 HIS 94 HB2 0.24 -0.07 0.07 -0.04 3.26 3.47 1nl3A1 HIS 94 HB3 0.12 0.11 0.15 -0.04 3.20 3.55 1nl3A1 HIS 94 HD2 -0.08 -0.01 -0.13 -0.04 6.97 6.70 1nl3A1 HIS 94 HE1 -0.15 -0.02 -0.10 -0.04 7.75 7.43 1nl3A1 LEU 95 H 0.05 0.36 -0.39 -0.55 8.37 7.85 1nl3A1 LEU 95 HA -0.26 0.08 0.32 -0.75 4.35 3.74 1nl3A1 LEU 95 HB2 0.02 0.05 0.05 -0.04 1.64 1.72 1nl3A1 LEU 95 HB3 -0.03 -0.05 0.08 -0.04 1.64 1.60 1nl3A1 LEU 95 HG 0.02 -0.02 -0.07 -0.04 1.64 1.53 1nl3A1 LEU 95 HD13 0.05 -0.04 -0.15 -0.04 0.93 0.75 1nl3A1 LEU 95 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.80 1nl3A1 GLY 96 H 0.01 0.24 -0.71 -0.55 8.43 7.42 1nl3A1 GLY 96 HA2 0.07 0.07 0.24 -0.51 4.01 3.88 1nl3A1 GLY 96 HA3 -0.01 0.07 0.54 -0.51 4.01 4.11 1nl3A1 ASN 97 H 0.04 0.29 0.03 -0.55 8.53 8.34 1nl3A1 ASN 97 HA 0.02 0.14 0.92 -0.75 4.76 5.08 1nl3A1 ASN 97 HB2 0.03 0.04 -0.18 -0.04 2.88 2.73 1nl3A1 ASN 97 HB3 0.03 -0.10 -0.08 -0.04 2.79 2.59 1nl3A1 ASN 97 HD21 0.02 0.03 -0.14 -0.04 7.03 6.89 1nl3A1 ASN 97 HD22 0.03 0.12 -0.03 -0.04 7.74 7.82 1nl3A1 VAL 98 H 0.01 0.83 0.26 -0.55 8.24 8.79 1nl3A1 VAL 98 HA -0.02 0.23 0.91 -0.75 4.13 4.49 1nl3A1 VAL 98 HB 0.00 0.04 0.09 -0.04 2.12 2.21 1nl3A1 VAL 98 HG13 -0.02 -0.06 -0.45 -0.04 0.97 0.40 1nl3A1 VAL 98 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.67 1nl3A1 ALA 99 H 0.01 0.34 0.07 -0.55 8.40 8.27 1nl3A1 ALA 99 HA 0.02 0.19 0.74 -0.75 4.34 4.53 1nl3A1 ALA 99 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1nl3A1 GLU 100 H 0.01 0.86 0.20 -0.55 8.60 9.12 1nl3A1 GLU 100 HA -0.00 0.19 0.80 -0.75 4.29 4.52 1nl3A1 GLU 100 HB2 0.00 -0.06 -0.12 -0.04 2.09 1.87 1nl3A1 GLU 100 HB3 0.00 0.01 0.15 -0.04 1.99 2.11 1nl3A1 GLU 100 HG2 0.00 0.14 -0.28 -0.04 2.34 2.16 1nl3A1 GLU 100 HG3 -0.00 -0.17 -0.45 -0.04 2.34 1.68 1nl3A1 MET 101 H 0.00 0.23 -0.00 -0.55 8.47 8.15 1nl3A1 MET 101 HA 0.01 0.27 0.87 -0.75 4.52 4.92 1nl3A1 MET 101 HB2 0.01 -0.14 -0.01 -0.04 2.15 1.97 1nl3A1 MET 101 HB3 0.02 0.04 -0.06 -0.04 2.03 1.99 1nl3A1 MET 101 HG2 0.02 0.12 -0.11 -0.04 2.63 2.62 1nl3A1 MET 101 HG3 0.02 -0.11 -0.48 -0.04 2.56 1.94 1nl3A1 MET 101 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 1nl3A1 LYS 102 H 0.01 0.23 0.05 -0.55 8.42 8.15 1nl3A1 LYS 102 HA 0.01 -0.01 0.39 -0.75 4.32 3.95 1nl3A1 LYS 102 HB2 0.01 0.01 0.01 -0.04 1.87 1.86 1nl3A1 LYS 102 HB3 0.01 0.10 0.11 -0.04 1.79 1.96 1nl3A1 LYS 102 HG2 0.01 -0.03 0.08 -0.04 1.46 1.48 1nl3A1 LYS 102 HG3 0.00 0.04 0.05 -0.04 1.46 1.52 1nl3A1 LYS 102 HD2 0.01 0.07 0.03 -0.04 1.69 1.75 1nl3A1 LYS 102 HD3 0.00 -0.02 0.05 -0.04 1.68 1.68 1nl3A1 LYS 102 HE2 0.00 0.02 -0.01 -0.04 2.99 2.95 1nl3A1 LYS 102 HE3 0.00 0.03 0.01 -0.04 2.99 3.00 1nl3A1 THR 103 H 0.01 0.14 0.17 -0.55 8.28 8.06 1nl3A1 THR 103 HA 0.00 -0.16 0.45 -0.75 4.39 3.93 1nl3A1 THR 103 HB 0.01 0.40 0.15 -0.04 4.32 4.83 1nl3A1 THR 103 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.11 1nl3A1 GLY 104 H 0.01 -0.02 0.21 -0.55 8.43 8.07 1nl3A1 GLY 104 HA2 0.02 -0.03 0.35 -0.51 4.01 3.84 1nl3A1 GLY 104 HA3 0.03 0.21 0.51 -0.51 4.01 4.25 1nl3A1 GLU 105 H 0.03 0.47 -0.12 -0.55 8.60 8.43 1nl3A1 GLU 105 HA 0.08 0.18 0.72 -0.75 4.29 4.52 1nl3A1 GLU 105 HB2 0.03 0.03 -0.08 -0.04 2.09 2.03 1nl3A1 GLU 105 HB3 0.05 -0.02 0.03 -0.04 1.99 2.01 1nl3A1 GLU 105 HG2 0.02 0.17 -0.14 -0.04 2.34 2.35 1nl3A1 GLU 105 HG3 0.02 -0.06 -0.01 -0.04 2.34 2.25 1nl3A1 GLY 106 H 0.03 -0.07 -0.21 -0.55 8.43 7.64 1nl3A1 GLY 106 HA2 0.02 0.05 0.19 -0.51 4.01 3.76 1nl3A1 GLY 106 HA3 0.05 0.28 0.57 -0.51 4.01 4.40 1nl3A1 LYS 107 H 0.01 0.05 -0.07 -0.55 8.42 7.86 1nl3A1 LYS 107 HA 0.00 0.13 0.30 -0.75 4.32 4.00 1nl3A1 LYS 107 HB2 -0.01 -0.06 0.09 -0.04 1.87 1.85 1nl3A1 LYS 107 HB3 -0.02 0.01 0.02 -0.04 1.79 1.76 1nl3A1 LYS 107 HG2 -0.01 0.01 -0.10 -0.04 1.46 1.31 1nl3A1 LYS 107 HG3 -0.01 0.07 -0.03 -0.04 1.46 1.45 1nl3A1 LYS 107 HD2 -0.01 0.04 -0.14 -0.04 1.69 1.54 1nl3A1 LYS 107 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 1nl3A1 LYS 107 HE2 -0.02 -0.09 -0.06 -0.04 2.99 2.78 1nl3A1 LYS 107 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 1nl3A1 THR 108 H -0.03 0.04 -0.27 -0.55 8.28 7.48 1nl3A1 THR 108 HA 0.01 0.07 0.24 -0.75 4.39 3.95 1nl3A1 THR 108 HB -0.10 0.07 -0.08 -0.04 4.32 4.17 1nl3A1 THR 108 HG23 -0.05 0.02 -0.02 -0.04 1.22 1.14 1nl3A1 LEU 109 H -0.02 0.22 -0.16 -0.55 8.37 7.87 1nl3A1 LEU 109 HA 0.01 0.17 0.76 -0.75 4.35 4.53 1nl3A1 LEU 109 HB2 0.00 0.02 0.03 -0.04 1.64 1.65 1nl3A1 LEU 109 HB3 -0.01 -0.02 0.09 -0.04 1.64 1.65 1nl3A1 LEU 109 HG -0.03 -0.01 -0.38 -0.04 1.64 1.18 1nl3A1 LEU 109 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 1nl3A1 LEU 109 HD23 -0.03 0.02 -0.10 -0.04 0.89 0.73 1nl3A1 THR 110 H -0.01 0.53 -0.03 -0.55 8.28 8.22 1nl3A1 THR 110 HA -0.04 0.05 0.34 -0.75 4.39 3.99 1nl3A1 THR 110 HB 0.00 0.12 0.09 -0.04 4.32 4.49 1nl3A1 THR 110 HG23 -0.02 0.05 -0.17 -0.04 1.22 1.05 1nl3A1 CYS 111 H 0.01 0.38 -0.26 -0.55 8.50 8.08 1nl3A1 CYS 111 HA 0.03 0.03 0.21 -0.75 4.58 4.10 1nl3A1 CYS 111 HB2 0.00 -0.06 -0.03 -0.04 2.97 2.84 1nl3A1 CYS 111 HB3 0.02 0.09 0.00 -0.04 2.97 3.04 1nl3A1 VAL 112 H 0.04 0.47 -0.67 -0.55 8.24 7.53 1nl3A1 VAL 112 HA 0.31 -0.02 0.30 -0.75 4.13 3.97 1nl3A1 VAL 112 HB -0.01 0.21 0.10 -0.04 2.12 2.38 1nl3A1 VAL 112 HG13 -0.15 -0.01 -0.16 -0.04 0.97 0.61 1nl3A1 VAL 112 HG23 -0.03 -0.02 0.06 -0.04 0.95 0.92 1nl3A1 LEU 113 H -0.04 0.44 -0.12 -0.55 8.37 8.10 1nl3A1 LEU 113 HA 0.09 0.04 0.37 -0.75 4.35 4.09 1nl3A1 LEU 113 HB2 -0.41 0.17 0.15 -0.04 1.64 1.51 1nl3A1 LEU 113 HB3 -1.39 -0.03 -0.02 -0.04 1.64 0.16 1nl3A1 LEU 113 HG -0.19 0.03 0.04 -0.04 1.64 1.48 1nl3A1 LEU 113 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 1nl3A1 LEU 113 HD23 -0.47 -0.01 -0.04 -0.04 0.89 0.33 1nl3A1 PRO 114 HA 0.46 0.04 0.29 -0.51 4.44 4.72 1nl3A1 PRO 114 HB2 0.38 0.06 -0.21 -0.04 2.28 2.47 1nl3A1 PRO 114 HB3 0.36 0.12 -0.00 -0.04 2.02 2.46 1nl3A1 PRO 114 HG2 0.13 0.11 -0.01 -0.04 2.03 2.21 1nl3A1 PRO 114 HG3 0.12 -0.04 -0.03 -0.04 2.03 2.04 1nl3A1 PRO 114 HD2 0.02 0.10 -0.18 -0.04 3.68 3.57 1nl3A1 PRO 114 HD3 -0.10 0.05 0.08 -0.04 3.65 3.63 1nl3A1 ALA 115 H 0.19 0.47 -0.37 -0.55 8.40 8.15 1nl3A1 ALA 115 HA 0.20 0.01 0.30 -0.75 4.34 4.09 1nl3A1 ALA 115 HB3 0.07 -0.00 -0.05 -0.04 1.41 1.39 1nl3A1 TYR 116 H 0.36 0.61 -0.17 -0.55 8.29 8.55 1nl3A1 TYR 116 HA 0.05 0.01 0.40 -0.75 4.56 4.28 1nl3A1 TYR 116 HB2 0.34 -0.02 0.06 -0.04 3.06 3.40 1nl3A1 TYR 116 HB3 0.20 0.10 0.16 -0.04 2.98 3.40 1nl3A1 TYR 116 HD2 0.19 -0.02 -0.08 -0.04 7.15 7.20 1nl3A1 TYR 116 HE2 0.18 0.03 -0.03 -0.04 6.85 7.00 1nl3A1 LEU 117 H 0.24 0.51 -0.08 -0.55 8.37 8.49 1nl3A1 LEU 117 HA -0.28 -0.00 0.28 -0.75 4.35 3.60 1nl3A1 LEU 117 HB2 0.01 -0.03 0.00 -0.04 1.64 1.59 1nl3A1 LEU 117 HB3 0.00 0.07 0.10 -0.04 1.64 1.77 1nl3A1 LEU 117 HG -0.30 0.00 -0.28 -0.04 1.64 1.02 1nl3A1 LEU 117 HD13 -0.36 0.04 -0.11 -0.04 0.93 0.45 1nl3A1 LEU 117 HD23 -0.92 0.00 -0.09 -0.04 0.89 -0.16 1nl3A1 ASN 118 H 0.07 0.64 -0.15 -0.55 8.53 8.54 1nl3A1 ASN 118 HA -0.05 0.00 0.37 -0.75 4.76 4.33 1nl3A1 ASN 118 HB2 0.25 0.10 0.06 -0.04 2.88 3.25 1nl3A1 ASN 118 HB3 0.07 -0.01 -0.03 -0.04 2.79 2.78 1nl3A1 ASN 118 HD21 0.45 -0.02 0.01 -0.04 7.03 7.43 1nl3A1 ASN 118 HD22 0.19 0.35 0.07 -0.04 7.74 8.31 1nl3A1 ALA 119 H 0.01 0.50 -0.39 -0.55 8.40 7.97 1nl3A1 ALA 119 HA 0.01 -0.02 0.32 -0.75 4.34 3.89 1nl3A1 ALA 119 HB3 -0.02 0.00 0.04 -0.04 1.41 1.40 1nl3A1 LEU 120 H -0.15 0.50 -0.34 -0.55 8.37 7.82 1nl3A1 LEU 120 HA -0.08 0.01 0.37 -0.75 4.35 3.90 1nl3A1 LEU 120 HB2 -0.15 0.15 0.05 -0.04 1.64 1.66 1nl3A1 LEU 120 HB3 -0.08 -0.08 -0.02 -0.04 1.64 1.43 1nl3A1 LEU 120 HG -0.49 0.25 0.04 -0.04 1.64 1.41 1nl3A1 LEU 120 HD13 -0.29 -0.05 -0.04 -0.04 0.93 0.51 1nl3A1 LEU 120 HD23 -0.22 -0.03 -0.00 -0.04 0.89 0.61 1nl3A1 ALA 121 H -0.06 0.45 -0.42 -0.55 8.40 7.83 1nl3A1 ALA 121 HA -0.05 0.04 0.39 -0.75 4.34 3.97 1nl3A1 ALA 121 HB3 -0.06 -0.02 0.09 -0.04 1.41 1.38 1nl3A1 GLY 122 H -0.04 0.41 -0.30 -0.55 8.43 7.96 1nl3A1 GLY 122 HA2 -0.02 0.05 0.30 -0.51 4.01 3.83 1nl3A1 GLY 122 HA3 -0.03 0.08 0.43 -0.51 4.01 3.97 1nl3A1 ASN 123 H -0.09 0.06 -0.13 -0.55 8.53 7.82 1nl3A1 ASN 123 HA -0.15 0.28 1.05 -0.75 4.76 5.18 1nl3A1 ASN 123 HB2 -0.37 -0.01 0.01 -0.04 2.88 2.47 1nl3A1 ASN 123 HB3 -1.21 -0.02 0.15 -0.04 2.79 1.67 1nl3A1 ASN 123 HD21 -0.18 -0.02 -0.09 -0.04 7.03 6.70 1nl3A1 ASN 123 HD22 -0.29 0.05 -0.01 -0.04 7.74 7.44 1nl3A1 GLY 124 H 0.00 -0.04 -0.05 -0.55 8.43 7.80 1nl3A1 GLY 124 HA2 0.08 0.36 0.48 -0.51 4.01 4.42 1nl3A1 GLY 124 HA3 0.11 0.18 0.56 -0.51 4.01 4.35 1nl3A1 VAL 125 H 0.12 0.37 0.34 -0.55 8.24 8.52 1nl3A1 VAL 125 HA 0.09 0.17 0.81 -0.75 4.13 4.46 1nl3A1 VAL 125 HB 0.03 -0.08 0.10 -0.04 2.12 2.12 1nl3A1 VAL 125 HG13 -0.09 -0.05 -0.19 -0.04 0.97 0.61 1nl3A1 VAL 125 HG23 0.15 0.06 -0.22 -0.04 0.95 0.90 1nl3A1 HIS 126 H -0.03 0.68 0.32 -0.55 8.41 8.84 1nl3A1 HIS 126 HA 0.02 0.38 1.11 -0.75 4.63 5.38 1nl3A1 HIS 126 HB2 -0.18 0.01 0.17 -0.04 3.26 3.23 1nl3A1 HIS 126 HB3 -0.73 -0.10 -0.10 -0.04 3.20 2.22 1nl3A1 HIS 126 HD2 0.25 0.22 -0.29 -0.04 6.97 7.10 1nl3A1 HIS 126 HE1 0.31 -0.00 -0.09 -0.04 7.75 7.92 1nl3A1 ILE 127 H -0.12 0.71 0.22 -0.55 8.25 8.51 1nl3A1 ILE 127 HA -0.22 0.24 1.03 -0.75 4.18 4.47 1nl3A1 ILE 127 HB -1.03 -0.11 0.06 -0.04 1.89 0.76 1nl3A1 ILE 127 HG12 -0.53 0.09 -0.19 -0.04 1.49 0.82 1nl3A1 ILE 127 HG13 -0.90 -0.02 -0.15 -0.04 1.21 0.09 1nl3A1 ILE 127 HG23 -0.19 -0.02 -0.09 -0.04 0.93 0.59 1nl3A1 ILE 127 HD13 -0.22 0.01 -0.24 -0.04 0.88 0.38 1nl3A1 VAL 128 H -0.10 0.62 0.32 -0.55 8.24 8.53 1nl3A1 VAL 128 HA 0.24 0.47 0.95 -0.75 4.13 5.03 1nl3A1 VAL 128 HB -0.06 -0.13 0.16 -0.04 2.12 2.04 1nl3A1 VAL 128 HG13 0.27 -0.01 -0.16 -0.04 0.97 1.02 1nl3A1 VAL 128 HG23 -0.03 0.06 -0.27 -0.04 0.95 0.68 1nl3A1 THR 129 H 0.14 0.63 0.30 -0.55 8.28 8.81 1nl3A1 THR 129 HA 0.03 0.15 0.82 -0.75 4.39 4.64 1nl3A1 THR 129 HB 0.03 -0.22 -0.07 -0.04 4.32 4.02 1nl3A1 THR 129 HG23 0.11 0.05 -0.23 -0.04 1.22 1.10 1nl3A1 VAL 130 H 0.01 0.11 0.07 -0.55 8.24 7.87 1nl3A1 VAL 130 HA 0.03 0.12 0.22 -0.75 4.13 3.74 1nl3A1 VAL 130 HB -0.02 -0.05 0.07 -0.04 2.12 2.08 1nl3A1 VAL 130 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 1nl3A1 VAL 130 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 1nl3A1 ASN 131 H -0.01 0.11 -0.08 -0.55 8.53 8.00 1nl3A1 ASN 131 HA 0.02 0.26 0.69 -0.75 4.76 4.98 1nl3A1 ASN 131 HB2 -0.03 -0.07 0.19 -0.04 2.88 2.93 1nl3A1 ASN 131 HB3 -0.12 0.22 -0.07 -0.04 2.79 2.78 1nl3A1 ASN 131 HD21 -0.37 0.08 -0.04 -0.04 7.03 6.66 1nl3A1 ASN 131 HD22 -0.52 0.12 -0.09 -0.04 7.74 7.21 1nl3A1 ASP 132 H 0.06 0.25 0.18 -0.55 8.40 8.35 1nl3A1 ASP 132 HA 0.02 0.14 0.43 -0.75 4.63 4.48 1nl3A1 ASP 132 HB2 0.09 0.01 0.19 -0.04 2.71 2.96 1nl3A1 ASP 132 HB3 0.06 0.10 0.03 -0.04 2.70 2.84 1nl3A1 TYR 133 H 0.18 0.06 -0.10 -0.55 8.29 7.88 1nl3A1 TYR 133 HA 0.06 0.17 0.37 -0.75 4.56 4.40 1nl3A1 TYR 133 HB2 0.14 0.00 0.08 -0.04 3.06 3.25 1nl3A1 TYR 133 HB3 0.05 -0.07 0.07 -0.04 2.98 2.98 1nl3A1 TYR 133 HD2 0.06 -0.02 -0.08 -0.04 7.15 7.07 1nl3A1 TYR 133 HE2 0.12 0.09 -0.10 -0.04 6.85 6.92 1nl3A1 LEU 134 H -0.01 -0.01 -0.28 -0.55 8.37 7.52 1nl3A1 LEU 134 HA -0.38 0.10 0.36 -0.75 4.35 3.69 1nl3A1 LEU 134 HB2 -0.04 -0.13 0.05 -0.04 1.64 1.47 1nl3A1 LEU 134 HB3 -0.05 0.02 -0.07 -0.04 1.64 1.50 1nl3A1 LEU 134 HG 0.02 -0.04 -0.07 -0.04 1.64 1.51 1nl3A1 LEU 134 HD13 -0.01 0.07 -0.06 -0.04 0.93 0.89 1nl3A1 LEU 134 HD23 -0.08 0.02 -0.02 -0.04 0.89 0.77 1nl3A1 ALA 135 H -0.03 0.43 -0.18 -0.55 8.40 8.08 1nl3A1 ALA 135 HA 0.08 0.04 0.49 -0.75 4.34 4.20 1nl3A1 ALA 135 HB3 0.05 0.01 0.00 -0.04 1.41 1.43 1nl3A1 LYS 136 H -0.06 0.63 -0.01 -0.55 8.42 8.42 1nl3A1 LYS 136 HA -0.08 0.06 0.36 -0.75 4.32 3.90 1nl3A1 LYS 136 HB2 -0.02 0.03 0.14 -0.04 1.87 1.98 1nl3A1 LYS 136 HB3 -0.05 0.03 0.06 -0.04 1.79 1.79 1nl3A1 LYS 136 HG2 -0.04 0.02 0.02 -0.04 1.46 1.42 1nl3A1 LYS 136 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.36 1nl3A1 LYS 136 HD2 0.00 -0.00 -0.09 -0.04 1.69 1.56 1nl3A1 LYS 136 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.57 1nl3A1 LYS 136 HE2 0.05 -0.06 -0.03 -0.04 2.99 2.90 1nl3A1 LYS 136 HE3 0.02 0.04 -0.04 -0.04 2.99 2.97 1nl3A1 ARG 137 H -0.26 0.47 -0.19 -0.55 8.46 7.93 1nl3A1 ARG 137 HA -0.04 0.06 0.29 -0.75 4.34 3.89 1nl3A1 ARG 137 HB2 -0.50 0.03 0.04 -0.04 1.90 1.43 1nl3A1 ARG 137 HB3 -0.31 -0.03 0.10 -0.04 1.80 1.52 1nl3A1 ARG 137 HG2 0.07 -0.01 -0.18 -0.04 1.67 1.51 1nl3A1 ARG 137 HG3 0.24 0.03 -0.01 -0.04 1.67 1.89 1nl3A1 ARG 137 HD2 0.30 0.05 -0.06 -0.04 3.22 3.46 1nl3A1 ARG 137 HD3 -0.06 -0.05 -0.09 -0.04 3.22 2.98 1nl3A1 ASP 138 H -0.20 0.59 -0.02 -0.55 8.40 8.22 1nl3A1 ASP 138 HA -0.10 -0.01 0.39 -0.75 4.63 4.16 1nl3A1 ASP 138 HB2 -0.26 0.08 0.09 -0.04 2.71 2.58 1nl3A1 ASP 138 HB3 -0.04 0.00 0.03 -0.04 2.70 2.66 1nl3A1 SER 139 H -0.52 0.54 -0.26 -0.55 8.46 7.68 1nl3A1 SER 139 HA -0.84 0.02 0.35 -0.75 4.49 3.27 1nl3A1 SER 139 HB2 -0.13 0.05 -0.08 -0.04 3.95 3.75 1nl3A1 SER 139 HB3 -0.40 0.08 0.06 -0.04 3.93 3.64 1nl3A1 GLU 140 H -0.15 0.37 -0.30 -0.55 8.60 7.97 1nl3A1 GLU 140 HA -0.13 0.12 0.57 -0.75 4.29 4.09 1nl3A1 GLU 140 HB2 -0.08 0.09 0.16 -0.04 2.09 2.22 1nl3A1 GLU 140 HB3 -0.19 -0.05 -0.02 -0.04 1.99 1.69 1nl3A1 GLU 140 HG2 -0.11 -0.05 -0.03 -0.04 2.34 2.12 1nl3A1 GLU 140 HG3 -0.10 0.05 -0.05 -0.04 2.34 2.20 1nl3A1 TRP 141 H 0.10 0.72 0.14 -0.55 7.97 8.38 1nl3A1 TRP 141 HA -0.29 0.09 0.44 -0.75 4.62 4.10 1nl3A1 TRP 141 HB2 -0.16 0.14 0.10 -0.04 3.23 3.28 1nl3A1 TRP 141 HB3 -0.15 -0.06 0.06 -0.04 3.23 3.04 1nl3A1 TRP 141 HD1 -0.16 0.01 -0.25 -0.04 7.22 6.78 1nl3A1 TRP 141 HE1 -0.03 0.03 -0.05 -0.04 10.20 10.11 1nl3A1 TRP 141 HE3 -0.06 0.00 -0.04 -0.04 7.59 7.45 1nl3A1 TRP 141 HZ2 0.33 -0.03 -0.15 -0.04 7.44 7.54 1nl3A1 TRP 141 HZ3 0.02 -0.03 -0.04 -0.04 7.13 7.04 1nl3A1 TRP 141 HH2 0.18 0.03 -0.21 -0.04 7.19 7.15 1nl3A1 MET 142 H 0.05 0.63 0.02 -0.55 8.47 8.63 1nl3A1 MET 142 HA 0.02 0.12 0.65 -0.75 4.52 4.55 1nl3A1 MET 142 HB2 0.11 0.13 0.06 -0.04 2.15 2.40 1nl3A1 MET 142 HB3 0.03 -0.02 0.07 -0.04 2.03 2.07 1nl3A1 MET 142 HG2 0.05 -0.10 -0.02 -0.04 2.63 2.53 1nl3A1 MET 142 HG3 0.06 0.09 -0.03 -0.04 2.56 2.64 1nl3A1 MET 142 HE3 -0.13 -0.06 -0.22 -0.04 2.10 1.66 1nl3A1 GLY 143 H -0.03 0.24 -0.37 -0.55 8.43 7.72 1nl3A1 GLY 143 HA2 0.17 -0.06 0.39 -0.51 4.01 4.00 1nl3A1 GLY 143 HA3 0.02 0.36 0.29 -0.51 4.01 4.17 1nl3A1 ARG 144 H -0.14 0.20 -0.96 -0.55 8.46 7.01 1nl3A1 ARG 144 HA -0.13 0.06 0.41 -0.75 4.34 3.92 1nl3A1 ARG 144 HB2 -0.28 0.16 0.05 -0.04 1.90 1.78 1nl3A1 ARG 144 HB3 -0.28 -0.02 -0.05 -0.04 1.80 1.41 1nl3A1 ARG 144 HG2 -0.37 -0.04 0.02 -0.04 1.67 1.23 1nl3A1 ARG 144 HG3 -0.51 0.11 0.12 -0.04 1.67 1.35 1nl3A1 ARG 144 HD2 -0.40 0.02 -0.01 -0.04 3.22 2.78 1nl3A1 ARG 144 HD3 -0.61 -0.08 -0.01 -0.04 3.22 2.47 1nl3A1 VAL 145 H -0.16 0.49 -0.15 -0.55 8.24 7.87 1nl3A1 VAL 145 HA -0.11 0.11 0.46 -0.75 4.13 3.84 1nl3A1 VAL 145 HB -0.33 0.03 0.07 -0.04 2.12 1.85 1nl3A1 VAL 145 HG13 -0.14 0.00 -0.12 -0.04 0.97 0.67 1nl3A1 VAL 145 HG23 -0.15 0.00 0.04 -0.04 0.95 0.80 1nl3A1 HIS 146 H -0.20 0.26 -0.10 -0.55 8.41 7.83 1nl3A1 HIS 146 HA 0.10 0.08 0.39 -0.75 4.63 4.45 1nl3A1 HIS 146 HB2 0.10 0.03 0.01 -0.04 3.26 3.36 1nl3A1 HIS 146 HB3 0.15 -0.00 -0.13 -0.04 3.20 3.17 1nl3A1 HIS 146 HD2 0.20 0.04 -0.09 -0.04 6.97 7.07 1nl3A1 HIS 146 HE1 0.16 -0.07 -0.13 -0.04 7.75 7.66 1nl3A1 ARG 147 H 0.11 0.66 -0.14 -0.55 8.46 8.54 1nl3A1 ARG 147 HA 0.09 0.33 0.43 -0.75 4.34 4.44 1nl3A1 ARG 147 HB2 0.03 0.09 0.13 -0.04 1.90 2.11 1nl3A1 ARG 147 HB3 0.03 -0.05 0.03 -0.04 1.80 1.77 1nl3A1 ARG 147 HG2 0.05 0.05 0.12 -0.04 1.67 1.85 1nl3A1 ARG 147 HG3 0.07 -0.05 0.08 -0.04 1.67 1.73 1nl3A1 ARG 147 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 1nl3A1 ARG 147 HD3 -0.00 -0.04 0.04 -0.04 3.22 3.17 1nl3A1 PHE 148 H 0.18 0.37 -0.26 -0.55 8.34 8.07 1nl3A1 PHE 148 HA -0.01 0.00 0.51 -0.75 4.62 4.37 1nl3A1 PHE 148 HB2 -0.05 0.04 0.15 -0.04 3.15 3.26 1nl3A1 PHE 148 HB3 -0.05 0.14 0.14 -0.04 3.06 3.25 1nl3A1 PHE 148 HD2 -0.03 0.03 -0.11 -0.04 7.28 7.14 1nl3A1 PHE 148 HE2 -0.00 -0.04 -0.02 -0.04 7.38 7.27 1nl3A1 PHE 148 HZ -0.00 -0.08 0.05 -0.04 7.32 7.24 1nl3A1 LEU 149 H 0.19 0.35 -0.36 -0.55 8.37 8.01 1nl3A1 LEU 149 HA 0.01 0.01 0.48 -0.75 4.35 4.10 1nl3A1 LEU 149 HB2 0.10 0.08 0.16 -0.04 1.64 1.93 1nl3A1 LEU 149 HB3 0.16 -0.06 0.11 -0.04 1.64 1.81 1nl3A1 LEU 149 HG 0.13 0.06 -0.00 -0.04 1.64 1.78 1nl3A1 LEU 149 HD13 -0.65 -0.02 -0.12 -0.04 0.93 0.10 1nl3A1 LEU 149 HD23 0.14 0.01 -0.12 -0.04 0.89 0.88 1nl3A1 GLY 150 H 0.06 0.24 -0.68 -0.55 8.43 7.50 1nl3A1 GLY 150 HA2 0.01 0.02 0.24 -0.51 4.01 3.77 1nl3A1 GLY 150 HA3 0.04 0.09 0.59 -0.51 4.01 4.23 1nl3A1 LEU 151 H 0.15 0.57 0.03 -0.55 8.37 8.57 1nl3A1 LEU 151 HA 0.09 0.14 0.47 -0.75 4.35 4.31 1nl3A1 LEU 151 HB2 0.21 -0.08 -0.16 -0.04 1.64 1.56 1nl3A1 LEU 151 HB3 0.11 -0.06 -0.01 -0.04 1.64 1.64 1nl3A1 LEU 151 HG 0.33 0.06 -0.16 -0.04 1.64 1.83 1nl3A1 LEU 151 HD13 0.20 -0.02 -0.08 -0.04 0.93 0.99 1nl3A1 LEU 151 HD23 0.10 0.02 -0.16 -0.04 0.89 0.82 1nl3A1 GLN 152 H 0.07 0.14 0.20 -0.55 8.47 8.34 1nl3A1 GLN 152 HA 0.06 0.19 0.93 -0.75 4.36 4.80 1nl3A1 GLN 152 HB2 0.05 -0.11 0.19 -0.04 2.15 2.25 1nl3A1 GLN 152 HB3 0.05 0.05 0.01 -0.04 2.02 2.08 1nl3A1 GLN 152 HG2 0.04 0.05 -0.21 -0.04 2.40 2.24 1nl3A1 GLN 152 HG3 0.04 0.05 0.00 -0.04 2.39 2.44 1nl3A1 GLN 152 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.90 1nl3A1 GLN 152 HE22 0.02 0.02 -0.03 -0.04 7.69 7.67 1nl3A1 VAL 153 H 0.07 0.23 0.15 -0.55 8.24 8.15 1nl3A1 VAL 153 HA 0.12 0.26 0.98 -0.75 4.13 4.73 1nl3A1 VAL 153 HB 0.09 0.00 0.15 -0.04 2.12 2.32 1nl3A1 VAL 153 HG13 0.20 0.00 -0.10 -0.04 0.97 1.03 1nl3A1 VAL 153 HG23 0.21 -0.02 -0.16 -0.04 0.95 0.94 1nl3A1 GLY 154 H 0.12 0.82 0.48 -0.55 8.43 9.30 1nl3A1 GLY 154 HA2 0.03 0.13 0.99 -0.51 4.01 4.65 1nl3A1 GLY 154 HA3 0.03 0.17 0.41 -0.51 4.01 4.10 1nl3A1 VAL 155 H -0.02 0.26 0.20 -0.55 8.24 8.12 1nl3A1 VAL 155 HA 0.02 0.18 0.91 -0.75 4.13 4.49 1nl3A1 VAL 155 HB -0.04 -0.07 -0.30 -0.04 2.12 1.66 1nl3A1 VAL 155 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.67 1nl3A1 VAL 155 HG23 -0.03 0.02 -0.09 -0.04 0.95 0.81 1nl3A1 ILE 156 H -0.18 0.48 0.17 -0.55 8.25 8.18 1nl3A1 ILE 156 HA -0.16 0.20 0.88 -0.75 4.18 4.34 1nl3A1 ILE 156 HB -0.26 -0.03 -0.04 -0.04 1.89 1.52 1nl3A1 ILE 156 HG12 -0.59 0.29 0.07 -0.04 1.49 1.22 1nl3A1 ILE 156 HG13 -0.48 -0.28 0.11 -0.04 1.21 0.52 1nl3A1 ILE 156 HG23 -0.53 0.03 -0.11 -0.04 0.93 0.28 1nl3A1 ILE 156 HD13 -1.24 0.00 -0.27 -0.04 0.88 -0.66 1nl3A1 LEU 157 H -0.08 0.33 0.14 -0.55 8.37 8.22 1nl3A1 LEU 157 HA -0.04 0.05 0.82 -0.75 4.35 4.43 1nl3A1 LEU 157 HB2 -0.02 0.06 0.01 -0.04 1.64 1.64 1nl3A1 LEU 157 HB3 -0.01 -0.08 0.07 -0.04 1.64 1.59 1nl3A1 LEU 157 HG -0.04 -0.02 -0.86 -0.04 1.64 0.67 1nl3A1 LEU 157 HD13 -0.01 0.03 -0.11 -0.04 0.93 0.80 1nl3A1 LEU 157 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 1nl3A1 ALA 158 H -0.01 0.07 0.15 -0.55 8.40 8.07 1nl3A1 ALA 158 HA -0.03 0.13 0.42 -0.75 4.34 4.11 1nl3A1 ALA 158 HB3 -0.01 0.00 0.11 -0.04 1.41 1.48 1nl3A1 THR 159 H -0.01 -0.09 -0.46 -0.55 8.28 7.18 1nl3A1 THR 159 HA -0.01 0.22 0.47 -0.75 4.39 4.31 1nl3A1 THR 159 HB 0.00 0.06 0.05 -0.04 4.32 4.39 1nl3A1 THR 159 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.13 1nl3A1 MET 160 H -0.02 0.33 -0.24 -0.55 8.47 7.99 1nl3A1 MET 160 HA -0.01 0.03 0.30 -0.75 4.52 4.09 1nl3A1 MET 160 HB2 -0.03 0.03 0.11 -0.04 2.15 2.22 1nl3A1 MET 160 HB3 -0.02 0.05 0.01 -0.04 2.03 2.04 1nl3A1 MET 160 HG2 -0.02 0.05 -0.01 -0.04 2.63 2.61 1nl3A1 MET 160 HG3 -0.02 -0.17 -0.02 -0.04 2.56 2.30 1nl3A1 MET 160 HE3 -0.06 0.05 -0.11 -0.04 2.10 1.93 1nl3A1 THR 161 H 0.00 0.06 0.20 -0.55 8.28 7.99 1nl3A1 THR 161 HA 0.01 0.25 0.68 -0.75 4.39 4.56 1nl3A1 THR 161 HB 0.01 0.04 0.15 -0.04 4.32 4.48 1nl3A1 THR 161 HG23 0.00 0.04 0.09 -0.04 1.22 1.31 1nl3A1 PRO 162 HA 0.05 0.08 0.43 -0.51 4.44 4.49 1nl3A1 PRO 162 HB2 0.02 0.01 0.10 -0.04 2.28 2.37 1nl3A1 PRO 162 HB3 0.03 0.20 0.10 -0.04 2.02 2.31 1nl3A1 PRO 162 HG2 0.02 0.07 0.11 -0.04 2.03 2.18 1nl3A1 PRO 162 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 1nl3A1 PRO 162 HD2 0.01 0.08 0.24 -0.04 3.68 3.97 1nl3A1 PRO 162 HD3 0.01 0.20 0.25 -0.04 3.65 4.07 1nl3A1 ASP 163 H 0.02 0.10 -0.17 -0.55 8.40 7.80 1nl3A1 ASP 163 HA 0.03 0.19 0.38 -0.75 4.63 4.48 1nl3A1 ASP 163 HB2 0.02 -0.09 0.06 -0.04 2.71 2.65 1nl3A1 ASP 163 HB3 0.02 0.05 -0.06 -0.04 2.70 2.66 1nl3A1 GLU 164 H 0.02 0.10 -0.32 -0.55 8.60 7.85 1nl3A1 GLU 164 HA 0.01 0.11 0.49 -0.75 4.29 4.15 1nl3A1 GLU 164 HB2 0.00 0.00 0.19 -0.04 2.09 2.24 1nl3A1 GLU 164 HB3 -0.01 0.00 0.04 -0.04 1.99 1.98 1nl3A1 GLU 164 HG2 0.00 0.07 0.04 -0.04 2.34 2.41 1nl3A1 GLU 164 HG3 0.01 -0.03 0.02 -0.04 2.34 2.29 1nl3A1 ARG 165 H 0.03 0.55 -0.10 -0.55 8.46 8.38 1nl3A1 ARG 165 HA -0.07 -0.02 0.42 -0.75 4.34 3.92 1nl3A1 ARG 165 HB2 0.12 0.17 0.12 -0.04 1.90 2.26 1nl3A1 ARG 165 HB3 0.20 -0.02 -0.05 -0.04 1.80 1.89 1nl3A1 ARG 165 HG2 -0.04 -0.14 -0.02 -0.04 1.67 1.43 1nl3A1 ARG 165 HG3 0.01 0.04 -0.16 -0.04 1.67 1.52 1nl3A1 ARG 165 HD2 0.07 0.02 -0.12 -0.04 3.22 3.15 1nl3A1 ARG 165 HD3 0.11 -0.03 -0.06 -0.04 3.22 3.20 1nl3A1 ARG 166 H 0.09 0.55 -0.12 -0.55 8.46 8.42 1nl3A1 ARG 166 HA 0.22 0.21 0.32 -0.75 4.34 4.34 1nl3A1 ARG 166 HB2 0.07 0.10 0.15 -0.04 1.90 2.18 1nl3A1 ARG 166 HB3 0.06 -0.02 0.08 -0.04 1.80 1.88 1nl3A1 ARG 166 HG2 0.07 -0.06 -0.04 -0.04 1.67 1.60 1nl3A1 ARG 166 HG3 0.07 0.15 0.14 -0.04 1.67 1.99 1nl3A1 ARG 166 HD2 0.04 -0.14 -0.00 -0.04 3.22 3.07 1nl3A1 ARG 166 HD3 0.03 0.04 0.01 -0.04 3.22 3.26 1nl3A1 VAL 167 H 0.05 0.32 -0.26 -0.55 8.24 7.80 1nl3A1 VAL 167 HA 0.05 0.07 0.43 -0.75 4.13 3.93 1nl3A1 VAL 167 HB 0.02 0.07 0.12 -0.04 2.12 2.29 1nl3A1 VAL 167 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 1nl3A1 VAL 167 HG23 0.03 0.06 0.08 -0.04 0.95 1.07 1nl3A1 ALA 168 H 0.00 0.35 -0.24 -0.55 8.40 7.96 1nl3A1 ALA 168 HA -0.00 -0.05 0.33 -0.75 4.34 3.86 1nl3A1 ALA 168 HB3 -0.14 -0.03 0.03 -0.04 1.41 1.23 1nl3A1 TYR 169 H 0.09 0.68 -0.12 -0.55 8.29 8.39 1nl3A1 TYR 169 HA 0.15 -0.05 0.34 -0.75 4.56 4.25 1nl3A1 TYR 169 HB2 0.07 0.24 0.06 -0.04 3.06 3.39 1nl3A1 TYR 169 HB3 0.12 -0.04 -0.02 -0.04 2.98 3.00 1nl3A1 TYR 169 HD2 0.17 0.09 -0.26 -0.04 7.15 7.11 1nl3A1 TYR 169 HE2 0.11 -0.06 -0.15 -0.04 6.85 6.71 1nl3A1 ASN 170 H 0.14 0.31 -0.44 -0.55 8.53 7.99 1nl3A1 ASN 170 HA 0.12 0.09 0.44 -0.75 4.76 4.66 1nl3A1 ASN 170 HB2 0.08 0.06 0.15 -0.04 2.88 3.12 1nl3A1 ASN 170 HB3 0.06 -0.11 0.04 -0.04 2.79 2.74 1nl3A1 ASN 170 HD21 0.05 -0.04 -0.07 -0.04 7.03 6.93 1nl3A1 ASN 170 HD22 0.05 -0.10 -0.05 -0.04 7.74 7.60 1nl3A1 ALA 171 H 0.09 0.22 -0.51 -0.55 8.40 7.65 1nl3A1 ALA 171 HA 0.06 -0.07 0.35 -0.75 4.34 3.93 1nl3A1 ALA 171 HB3 0.07 0.03 -0.18 -0.04 1.41 1.30 1nl3A1 ASP 172 H 0.06 0.04 0.27 -0.55 8.40 8.24 1nl3A1 ASP 172 HA 0.05 0.11 0.60 -0.75 4.63 4.63 1nl3A1 ASP 172 HB2 0.05 -0.04 0.19 -0.04 2.71 2.87 1nl3A1 ASP 172 HB3 0.03 0.01 0.10 -0.04 2.70 2.80 1nl3A1 ILE 173 H 0.07 0.45 0.20 -0.55 8.25 8.42 1nl3A1 ILE 173 HA 0.07 0.12 1.00 -0.75 4.18 4.61 1nl3A1 ILE 173 HB 0.03 -0.08 0.02 -0.04 1.89 1.83 1nl3A1 ILE 173 HG12 -0.06 0.11 -0.19 -0.04 1.49 1.30 1nl3A1 ILE 173 HG13 -0.06 -0.06 -0.44 -0.04 1.21 0.61 1nl3A1 ILE 173 HG23 -0.05 -0.03 -0.20 -0.04 0.93 0.60 1nl3A1 ILE 173 HD13 -0.61 -0.02 -0.25 -0.04 0.88 -0.04 1nl3A1 THR 174 H 0.17 0.78 0.32 -0.55 8.28 9.01 1nl3A1 THR 174 HA 0.15 0.20 1.03 -0.75 4.39 5.02 1nl3A1 THR 174 HB 0.29 -0.06 0.07 -0.04 4.32 4.59 1nl3A1 THR 174 HG23 -0.14 -0.02 -0.31 -0.04 1.22 0.71 1nl3A1 TYR 175 H 0.30 0.66 0.34 -0.55 8.29 9.04 1nl3A1 TYR 175 HA 0.16 0.24 0.94 -0.75 4.56 5.15 1nl3A1 TYR 175 HB2 0.02 0.07 0.17 -0.04 3.06 3.28 1nl3A1 TYR 175 HB3 0.03 -0.16 0.13 -0.04 2.98 2.94 1nl3A1 TYR 175 HD2 0.05 0.02 -0.07 -0.04 7.15 7.11 1nl3A1 TYR 175 HE2 0.08 -0.01 -0.15 -0.04 6.85 6.73 1nl3A1 GLY 176 H 0.28 0.39 0.38 -0.55 8.43 8.94 1nl3A1 GLY 176 HA2 -0.01 -0.00 0.29 -0.51 4.01 3.79 1nl3A1 GLY 176 HA3 -0.32 0.16 0.64 -0.51 4.01 3.98 1nl3A1 THR 177 H -0.05 0.11 0.13 -0.55 8.28 7.92 1nl3A1 THR 177 HA 0.16 0.41 0.81 -0.75 4.39 5.02 1nl3A1 THR 177 HB 0.09 0.04 0.08 -0.04 4.32 4.49 1nl3A1 THR 177 HG23 0.05 0.03 -0.27 -0.04 1.22 0.98 1nl3A1 ASN 178 H 0.20 0.24 0.11 -0.55 8.53 8.54 1nl3A1 ASN 178 HA 0.39 0.14 0.34 -0.75 4.76 4.87 1nl3A1 ASN 178 HB2 0.42 0.09 0.02 -0.04 2.88 3.37 1nl3A1 ASN 178 HB3 0.32 0.03 0.06 -0.04 2.79 3.15 1nl3A1 ASN 178 HD21 0.10 0.05 0.02 -0.04 7.03 7.16 1nl3A1 ASN 178 HD22 0.12 -0.02 0.03 -0.04 7.74 7.83 1nl3A1 ASN 179 H 0.13 0.02 -0.28 -0.55 8.53 7.85 1nl3A1 ASN 179 HA 0.14 0.13 0.35 -0.75 4.76 4.63 1nl3A1 ASN 179 HB2 0.12 -0.06 0.08 -0.04 2.88 2.98 1nl3A1 ASN 179 HB3 0.13 -0.01 -0.05 -0.04 2.79 2.82 1nl3A1 ASN 179 HD21 0.16 0.07 -0.01 -0.04 7.03 7.21 1nl3A1 ASN 179 HD22 0.10 -0.02 -0.09 -0.04 7.74 7.69 1nl3A1 GLU 180 H 0.05 -0.05 -0.20 -0.55 8.60 7.86 1nl3A1 GLU 180 HA 0.05 0.10 0.33 -0.75 4.29 4.02 1nl3A1 GLU 180 HB2 -0.20 -0.10 0.04 -0.04 2.09 1.79 1nl3A1 GLU 180 HB3 -0.20 0.11 -0.16 -0.04 1.99 1.70 1nl3A1 GLU 180 HG2 -0.03 -0.14 -0.06 -0.04 2.34 2.07 1nl3A1 GLU 180 HG3 -0.08 -0.02 -0.44 -0.04 2.34 1.75 1nl3A1 PHE 181 H 0.04 0.49 -0.22 -0.55 8.34 8.10 1nl3A1 PHE 181 HA 0.17 0.09 0.39 -0.75 4.62 4.51 1nl3A1 PHE 181 HB2 0.00 -0.04 0.01 -0.04 3.15 3.07 1nl3A1 PHE 181 HB3 0.22 0.07 -0.11 -0.04 3.06 3.20 1nl3A1 PHE 181 HD2 0.14 0.01 -0.32 -0.04 7.28 7.08 1nl3A1 PHE 181 HE2 -0.36 0.08 -0.29 -0.04 7.38 6.77 1nl3A1 PHE 181 HZ -0.12 0.17 -0.50 -0.04 7.32 6.83 1nl3A1 GLY 182 H -0.26 0.52 -0.05 -0.55 8.43 8.10 1nl3A1 GLY 182 HA2 -1.05 0.02 0.25 -0.51 4.01 2.72 1nl3A1 GLY 182 HA3 -0.50 0.06 0.27 -0.51 4.01 3.34 1nl3A1 PHE 183 H 0.05 0.68 -0.11 -0.55 8.34 8.40 1nl3A1 PHE 183 HA 0.01 -0.01 0.36 -0.75 4.62 4.22 1nl3A1 PHE 183 HB2 -0.01 0.15 0.09 -0.04 3.15 3.34 1nl3A1 PHE 183 HB3 0.00 0.00 -0.05 -0.04 3.06 2.97 1nl3A1 PHE 183 HD2 0.00 0.04 -0.03 -0.04 7.28 7.26 1nl3A1 PHE 183 HE2 0.01 0.02 -0.24 -0.04 7.38 7.13 1nl3A1 PHE 183 HZ 0.01 -0.03 0.04 -0.04 7.32 7.31 1nl3A1 ASP 184 H 0.15 0.51 -0.21 -0.55 8.40 8.30 1nl3A1 ASP 184 HA 0.10 -0.01 0.51 -0.75 4.63 4.48 1nl3A1 ASP 184 HB2 0.22 0.21 0.17 -0.04 2.71 3.27 1nl3A1 ASP 184 HB3 0.09 -0.10 -0.02 -0.04 2.70 2.63 1nl3A1 TYR 185 H 0.18 0.59 -0.15 -0.55 8.29 8.36 1nl3A1 TYR 185 HA 0.06 0.00 0.44 -0.75 4.56 4.30 1nl3A1 TYR 185 HB2 0.32 -0.03 -0.01 -0.04 3.06 3.29 1nl3A1 TYR 185 HB3 -0.01 0.14 0.10 -0.04 2.98 3.17 1nl3A1 TYR 185 HD2 0.13 -0.02 -0.15 -0.04 7.15 7.07 1nl3A1 TYR 185 HE2 0.14 0.00 -0.10 -0.04 6.85 6.85 1nl3A1 LEU 186 H 0.09 0.54 -0.11 -0.55 8.37 8.34 1nl3A1 LEU 186 HA -0.12 0.04 0.28 -0.75 4.35 3.80 1nl3A1 LEU 186 HB2 0.08 0.08 0.06 -0.04 1.64 1.82 1nl3A1 LEU 186 HB3 0.07 -0.04 -0.15 -0.04 1.64 1.48 1nl3A1 LEU 186 HG -0.01 0.13 -0.15 -0.04 1.64 1.56 1nl3A1 LEU 186 HD13 -0.20 -0.02 -0.33 -0.04 0.93 0.33 1nl3A1 LEU 186 HD23 0.18 -0.03 -0.32 -0.04 0.89 0.68 1nl3A1 ARG 187 H 0.04 0.68 -0.16 -0.55 8.46 8.46 1nl3A1 ARG 187 HA -0.02 0.04 0.27 -0.75 4.34 3.87 1nl3A1 ARG 187 HB2 0.04 0.07 0.15 -0.04 1.90 2.12 1nl3A1 ARG 187 HB3 0.00 -0.03 -0.02 -0.04 1.80 1.71 1nl3A1 ARG 187 HG2 0.04 -0.01 -0.02 -0.04 1.67 1.63 1nl3A1 ARG 187 HG3 0.12 0.02 -0.02 -0.04 1.67 1.75 1nl3A1 ARG 187 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 1nl3A1 ARG 187 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 1nl3A1 ASP 188 H -0.10 0.62 -0.18 -0.55 8.40 8.18 1nl3A1 ASP 188 HA -0.11 -0.03 0.46 -0.75 4.63 4.20 1nl3A1 ASP 188 HB2 -0.19 0.19 0.22 -0.04 2.71 2.88 1nl3A1 ASP 188 HB3 -0.18 0.00 -0.01 -0.04 2.70 2.47 1nl3A1 ASN 189 H -0.42 0.46 -0.26 -0.55 8.53 7.77 1nl3A1 ASN 189 HA -0.39 0.08 0.35 -0.75 4.76 4.05 1nl3A1 ASN 189 HB2 -1.10 0.06 0.10 -0.04 2.88 1.90 1nl3A1 ASN 189 HB3 -1.63 -0.05 0.17 -0.04 2.79 1.24 1nl3A1 ASN 189 HD21 -1.15 -0.09 -0.04 -0.04 7.03 5.71 1nl3A1 ASN 189 HD22 -1.39 0.27 0.01 -0.04 7.74 6.59 1nl3A1 MET 190 H -0.19 0.22 -0.95 -0.55 8.47 7.01 1nl3A1 MET 190 HA -0.11 0.13 0.83 -0.75 4.52 4.62 1nl3A1 MET 190 HB2 -0.08 0.08 0.05 -0.04 2.15 2.16 1nl3A1 MET 190 HB3 -0.08 -0.10 0.01 -0.04 2.03 1.81 1nl3A1 MET 190 HG2 0.06 0.03 0.00 -0.04 2.63 2.68 1nl3A1 MET 190 HG3 -0.00 0.07 -0.22 -0.04 2.56 2.36 1nl3A1 MET 190 HE3 0.04 -0.01 -0.20 -0.04 2.10 1.89 1nl3A1 ALA 191 H -0.17 0.30 -0.01 -0.55 8.40 7.98 1nl3A1 ALA 191 HA -0.16 -0.07 0.36 -0.75 4.34 3.72 1nl3A1 ALA 191 HB3 -0.09 0.01 0.10 -0.04 1.41 1.39 1nl3A1 HIS 192 H -0.02 0.05 0.19 -0.55 8.41 8.09 1nl3A1 HIS 192 HA -0.01 0.31 0.98 -0.75 4.63 5.16 1nl3A1 HIS 192 HB2 0.00 -0.07 0.12 -0.04 3.26 3.27 1nl3A1 HIS 192 HB3 0.00 -0.03 0.19 -0.04 3.20 3.32 1nl3A1 HIS 192 HD2 0.01 -0.01 0.01 -0.04 6.97 6.93 1nl3A1 HIS 192 HE1 0.03 -0.05 -0.01 -0.04 7.75 7.68 1nl3A1 SER 193 H 0.00 0.16 -0.10 -0.55 8.46 7.98 1nl3A1 SER 193 HA 0.02 0.19 0.68 -0.75 4.49 4.63 1nl3A1 SER 193 HB2 0.03 0.16 0.04 -0.04 3.95 4.13 1nl3A1 SER 193 HB3 0.04 -0.06 -0.16 -0.04 3.93 3.71 1nl3A1 LEU 194 H 0.00 0.28 0.21 -0.55 8.37 8.31 1nl3A1 LEU 194 HA -0.02 0.08 0.27 -0.75 4.35 3.92 1nl3A1 LEU 194 HB2 -0.01 0.43 0.24 -0.04 1.64 2.26 1nl3A1 LEU 194 HB3 -0.00 -0.07 0.13 -0.04 1.64 1.66 1nl3A1 LEU 194 HG -0.01 -0.01 -0.04 -0.04 1.64 1.54 1nl3A1 LEU 194 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.79 1nl3A1 LEU 194 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 1nl3A1 ASP 195 H 0.00 0.04 -0.15 -0.55 8.40 7.74 1nl3A1 ASP 195 HA 0.00 0.13 0.40 -0.75 4.63 4.41 1nl3A1 ASP 195 HB2 0.01 -0.05 -0.03 -0.04 2.71 2.60 1nl3A1 ASP 195 HB3 0.01 0.02 0.00 -0.04 2.70 2.69 1nl3A1 ASP 196 H -0.00 0.38 -0.41 -0.55 8.40 7.82 1nl3A1 ASP 196 HA 0.01 0.04 0.38 -0.75 4.63 4.30 1nl3A1 ASP 196 HB2 -0.01 0.14 0.14 -0.04 2.71 2.94 1nl3A1 ASP 196 HB3 -0.01 -0.05 0.06 -0.04 2.70 2.67 1nl3A1 LEU 197 H -0.02 0.29 -0.19 -0.55 8.37 7.91 1nl3A1 LEU 197 HA -0.05 -0.10 0.42 -0.75 4.35 3.87 1nl3A1 LEU 197 HB2 -0.03 0.15 0.09 -0.04 1.64 1.81 1nl3A1 LEU 197 HB3 -0.06 -0.02 0.01 -0.04 1.64 1.52 1nl3A1 LEU 197 HG -0.05 -0.02 0.06 -0.04 1.64 1.59 1nl3A1 LEU 197 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.83 1nl3A1 LEU 197 HD23 -0.09 -0.02 0.02 -0.04 0.89 0.76 1nl3A1 VAL 198 H -0.06 -0.04 0.21 -0.55 8.24 7.81 1nl3A1 VAL 198 HA 0.03 0.31 0.99 -0.75 4.13 4.70 1nl3A1 VAL 198 HB 0.23 -0.08 -0.07 -0.04 2.12 2.16 1nl3A1 VAL 198 HG13 0.06 0.03 0.02 -0.04 0.97 1.03 1nl3A1 VAL 198 HG23 0.00 -0.02 -0.04 -0.04 0.95 0.86 1nl3A1 GLN 199 H -0.22 -0.07 0.06 -0.55 8.47 7.69 1nl3A1 GLN 199 HA -0.92 0.14 0.36 -0.75 4.36 3.18 1nl3A1 GLN 199 HB2 -0.17 -0.03 -0.03 -0.04 2.15 1.88 1nl3A1 GLN 199 HB3 -0.28 0.03 0.02 -0.04 2.02 1.75 1nl3A1 GLN 199 HG2 -1.46 0.04 -0.11 -0.04 2.40 0.83 1nl3A1 GLN 199 HG3 -0.37 -0.08 -0.12 -0.04 2.39 1.77 1nl3A1 GLN 199 HE21 0.53 -0.03 -0.11 -0.04 6.97 7.32 1nl3A1 GLN 199 HE22 0.45 -0.04 -0.06 -0.04 7.69 8.00 1nl3A1 ARG 200 H -0.12 0.20 -0.01 -0.55 8.46 7.98 1nl3A1 ARG 200 HA -0.07 0.10 0.58 -0.75 4.34 4.20 1nl3A1 ARG 200 HB2 0.02 -0.02 0.09 -0.04 1.90 1.95 1nl3A1 ARG 200 HB3 0.02 0.07 -0.20 -0.04 1.80 1.65 1nl3A1 ARG 200 HG2 0.12 -0.03 -0.07 -0.04 1.67 1.66 1nl3A1 ARG 200 HG3 0.09 0.06 0.09 -0.04 1.67 1.88 1nl3A1 ARG 200 HD2 0.05 -0.05 -0.02 -0.04 3.22 3.16 1nl3A1 ARG 200 HD3 0.07 -0.06 -0.13 -0.04 3.22 3.07 1nl3A1 GLY 201 H -0.31 0.01 -0.12 -0.55 8.43 7.46 1nl3A1 GLY 201 HA2 -0.44 -0.00 0.26 -0.51 4.01 3.31 1nl3A1 GLY 201 HA3 -0.36 0.19 0.45 -0.51 4.01 3.78 1nl3A1 HIS 202 H -0.57 0.25 -0.07 -0.55 8.41 7.47 1nl3A1 HIS 202 HA -0.76 0.10 0.72 -0.75 4.63 3.93 1nl3A1 HIS 202 HB2 -0.73 0.16 -0.16 -0.04 3.26 2.49 1nl3A1 HIS 202 HB3 -2.41 -0.03 -0.16 -0.04 3.20 0.56 1nl3A1 HIS 202 HD2 -0.23 -0.03 -0.19 -0.04 6.97 6.47 1nl3A1 HIS 202 HE1 0.16 0.02 -0.11 -0.04 7.75 7.77 1nl3A1 HIS 203 H -0.15 0.27 -0.05 -0.55 8.41 7.93 1nl3A1 HIS 203 HA -0.00 0.08 0.74 -0.75 4.63 4.69 1nl3A1 HIS 203 HB2 -0.02 0.24 0.06 -0.04 3.26 3.50 1nl3A1 HIS 203 HB3 0.01 -0.03 0.03 -0.04 3.20 3.17 1nl3A1 HIS 203 HD2 -0.03 -0.04 0.01 -0.04 6.97 6.87 1nl3A1 HIS 203 HE1 -0.06 0.07 0.02 -0.04 7.75 7.72 1nl3A1 TYR 204 H 0.24 0.23 0.09 -0.55 8.29 8.30 1nl3A1 TYR 204 HA 0.10 0.29 0.78 -0.75 4.56 4.98 1nl3A1 TYR 204 HB2 0.06 0.08 -0.22 -0.04 3.06 2.94 1nl3A1 TYR 204 HB3 0.04 -0.01 0.09 -0.04 2.98 3.06 1nl3A1 TYR 204 HD2 0.02 0.05 -0.17 -0.04 7.15 7.02 1nl3A1 TYR 204 HE2 0.04 0.01 -0.30 -0.04 6.85 6.56 1nl3A1 ALA 205 H -0.07 0.53 0.16 -0.55 8.40 8.47 1nl3A1 ALA 205 HA -0.35 0.30 0.98 -0.75 4.34 4.52 1nl3A1 ALA 205 HB3 -0.85 -0.01 0.00 -0.04 1.41 0.51 1nl3A1 ILE 206 H -0.41 0.49 0.17 -0.55 8.25 7.95 1nl3A1 ILE 206 HA -0.28 0.16 0.72 -0.75 4.18 4.03 1nl3A1 ILE 206 HB -0.24 -0.07 0.09 -0.04 1.89 1.63 1nl3A1 ILE 206 HG12 -0.35 0.08 -0.16 -0.04 1.49 1.01 1nl3A1 ILE 206 HG13 -0.88 -0.00 -0.27 -0.04 1.21 0.02 1nl3A1 ILE 206 HG23 -0.11 -0.03 -0.25 -0.04 0.93 0.50 1nl3A1 ILE 206 HD13 -0.10 -0.00 -0.17 -0.04 0.88 0.56 1nl3A1 VAL 207 H -0.24 0.88 0.21 -0.55 8.24 8.55 1nl3A1 VAL 207 HA -0.21 0.04 0.78 -0.75 4.13 3.99 1nl3A1 VAL 207 HB -0.32 -0.02 0.21 -0.04 2.12 1.95 1nl3A1 VAL 207 HG13 -0.30 -0.03 -0.21 -0.04 0.97 0.39 1nl3A1 VAL 207 HG23 -0.66 0.05 -0.07 -0.04 0.95 0.23 1nl3A1 ASP 208 H -0.08 0.78 0.40 -0.55 8.40 8.95 1nl3A1 ASP 208 HA -0.06 -0.04 0.64 -0.75 4.63 4.42 1nl3A1 ASP 208 HB2 -0.02 0.07 0.06 -0.04 2.71 2.78 1nl3A1 ASP 208 HB3 -0.01 -0.02 0.22 -0.04 2.70 2.86 1nl3A1 GLU 209 H -0.04 0.09 0.18 -0.55 8.60 8.29 1nl3A1 GLU 209 HA -0.04 -0.03 0.45 -0.75 4.29 3.91 1nl3A1 GLU 209 HB2 -0.03 0.20 0.14 -0.04 2.09 2.36 1nl3A1 GLU 209 HB3 -0.03 -0.12 0.23 -0.04 1.99 2.03 1nl3A1 GLU 209 HG2 -0.02 -0.02 -0.12 -0.04 2.34 2.15 1nl3A1 GLU 209 HG3 -0.02 -0.02 -0.00 -0.04 2.34 2.26 1nl3A1 VAL 210 H -0.07 0.62 0.04 -0.55 8.24 8.28 1nl3A1 VAL 210 HA -0.16 0.15 -0.05 -0.75 4.13 3.31 1nl3A1 VAL 210 HB -0.09 -0.01 -0.30 -0.04 2.12 1.68 1nl3A1 VAL 210 HG13 -0.22 0.05 -0.05 -0.04 0.97 0.71 1nl3A1 VAL 210 HG23 -0.07 -0.00 -0.23 -0.04 0.95 0.61 1nl3A1 ASP 211 H -0.04 0.08 -0.21 -0.55 8.40 7.68 1nl3A1 ASP 211 HA -0.02 0.12 0.36 -0.75 4.63 4.35 1nl3A1 ASP 211 HB2 0.00 -0.02 0.04 -0.04 2.71 2.69 1nl3A1 ASP 211 HB3 -0.01 0.11 0.12 -0.04 2.70 2.88 1nl3A1 SER 212 H -0.03 0.25 -0.24 -0.55 8.46 7.89 1nl3A1 SER 212 HA 0.00 -0.00 0.37 -0.75 4.49 4.11 1nl3A1 SER 212 HB2 -0.02 0.18 0.16 -0.04 3.95 4.23 1nl3A1 SER 212 HB3 0.00 0.02 0.01 -0.04 3.93 3.92 1nl3A1 ILE 213 H -0.05 0.38 -0.21 -0.55 8.25 7.82 1nl3A1 ILE 213 HA 0.01 0.08 0.59 -0.75 4.18 4.10 1nl3A1 ILE 213 HB -0.13 0.11 -0.00 -0.04 1.89 1.83 1nl3A1 ILE 213 HG12 0.04 -0.08 -0.07 -0.04 1.49 1.34 1nl3A1 ILE 213 HG13 0.00 -0.10 -0.18 -0.04 1.21 0.89 1nl3A1 ILE 213 HG23 -0.08 0.01 -0.20 -0.04 0.93 0.61 1nl3A1 ILE 213 HD13 -0.02 0.02 -0.20 -0.04 0.88 0.64 1nl3A1 LEU 214 H -0.12 0.63 0.07 -0.55 8.37 8.40 1nl3A1 LEU 214 HA -0.04 0.10 0.34 -0.75 4.35 4.00 1nl3A1 LEU 214 HB2 -0.21 0.02 -0.04 -0.04 1.64 1.37 1nl3A1 LEU 214 HB3 -0.36 0.04 -0.03 -0.04 1.64 1.25 1nl3A1 LEU 214 HG -0.49 -0.08 -0.04 -0.04 1.64 0.99 1nl3A1 LEU 214 HD13 -0.84 0.02 -0.12 -0.04 0.93 -0.05 1nl3A1 LEU 214 HD23 -0.78 0.01 -0.15 -0.04 0.89 -0.07 1nl3A1 ILE 215 H 0.01 0.16 -0.35 -0.55 8.25 7.52 1nl3A1 ILE 215 HA 0.10 0.25 0.88 -0.75 4.18 4.65 1nl3A1 ILE 215 HB 0.04 0.12 0.20 -0.04 1.89 2.21 1nl3A1 ILE 215 HG12 0.05 -0.06 -0.30 -0.04 1.49 1.14 1nl3A1 ILE 215 HG13 0.06 -0.08 -0.06 -0.04 1.21 1.08 1nl3A1 ILE 215 HG23 0.09 -0.01 -0.09 -0.04 0.93 0.88 1nl3A1 ILE 215 HD13 0.15 0.05 -0.16 -0.04 0.88 0.88 1nl3A1 ASP 216 H 0.03 0.39 0.13 -0.55 8.40 8.41 1nl3A1 ASP 216 HA 0.05 0.05 0.29 -0.75 4.63 4.25 1nl3A1 ASP 216 HB2 0.03 0.16 0.27 -0.04 2.71 3.13 1nl3A1 ASP 216 HB3 0.03 -0.01 0.04 -0.04 2.70 2.72 1nl3A1 GLU 217 H 0.04 0.44 -0.01 -0.55 8.60 8.51 1nl3A1 GLU 217 HA 0.04 0.04 0.45 -0.75 4.29 4.07 1nl3A1 GLU 217 HB2 0.04 0.10 0.31 -0.04 2.09 2.51 1nl3A1 GLU 217 HB3 0.07 -0.01 0.10 -0.04 1.99 2.10 1nl3A1 GLU 217 HG2 0.05 -0.00 0.07 -0.04 2.34 2.41 1nl3A1 GLU 217 HG3 0.04 -0.01 0.05 -0.04 2.34 2.38 1nl3A1 ALA 218 H 0.06 0.15 -0.79 -0.55 8.40 7.28 1nl3A1 ALA 218 HA 0.08 -0.02 0.34 -0.75 4.34 3.99 1nl3A1 ALA 218 HB3 0.10 0.04 -0.05 -0.04 1.41 1.46 1nl3A1 ARG 219 H 0.03 0.30 -0.34 -0.55 8.46 7.90 1nl3A1 ARG 219 HA 0.00 -0.02 0.37 -0.75 4.34 3.93 1nl3A1 ARG 219 HB2 0.03 0.21 0.13 -0.04 1.90 2.23 1nl3A1 ARG 219 HB3 0.02 -0.01 -0.11 -0.04 1.80 1.65 1nl3A1 ARG 219 HG2 0.01 -0.03 0.04 -0.04 1.67 1.64 1nl3A1 ARG 219 HG3 -0.00 -0.04 0.09 -0.04 1.67 1.68 1nl3A1 ARG 219 HD2 0.02 -0.06 0.10 -0.04 3.22 3.24 1nl3A1 ARG 219 HD3 0.03 0.03 0.10 -0.04 3.22 3.33 1nl3A1 THR 220 H 0.03 0.33 -0.60 -0.55 8.28 7.49 1nl3A1 THR 220 HA 0.01 0.16 0.79 -0.75 4.39 4.60 1nl3A1 THR 220 HB 0.04 0.04 0.08 -0.04 4.32 4.44 1nl3A1 THR 220 HG23 0.04 0.00 -0.09 -0.04 1.22 1.13 1nl3A1 PRO 221 HA 0.01 -0.02 0.63 -0.51 4.44 4.55 1nl3A1 PRO 221 HB2 0.00 0.02 -0.19 -0.04 2.28 2.06 1nl3A1 PRO 221 HB3 0.00 -0.01 -0.06 -0.04 2.02 1.91 1nl3A1 PRO 221 HG2 -0.01 0.04 0.01 -0.04 2.03 2.03 1nl3A1 PRO 221 HG3 -0.01 0.04 0.02 -0.04 2.03 2.05 1nl3A1 PRO 221 HD2 0.00 0.07 0.17 -0.04 3.68 3.88 1nl3A1 PRO 221 HD3 -0.00 0.25 0.29 -0.04 3.65 4.14 1nl3A1 LEU 222 H -0.07 0.66 0.31 -0.55 8.37 8.73 1nl3A1 LEU 222 HA -0.09 0.09 0.78 -0.75 4.35 4.38 1nl3A1 LEU 222 HB2 -0.28 0.13 0.18 -0.04 1.64 1.63 1nl3A1 LEU 222 HB3 -0.90 0.01 -0.09 -0.04 1.64 0.62 1nl3A1 LEU 222 HG -0.90 -0.02 -0.05 -0.04 1.64 0.63 1nl3A1 LEU 222 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.72 1nl3A1 LEU 222 HD23 -0.24 -0.00 -0.12 -0.04 0.89 0.49 1nl3A1 ILE 223 H 0.22 0.22 0.08 -0.55 8.25 8.22 1nl3A1 ILE 223 HA 0.06 0.33 1.10 -0.75 4.18 4.91 1nl3A1 ILE 223 HB 0.08 -0.04 -0.01 -0.04 1.89 1.89 1nl3A1 ILE 223 HG12 0.01 0.04 -0.10 -0.04 1.49 1.40 1nl3A1 ILE 223 HG13 0.02 -0.10 -0.83 -0.04 1.21 0.25 1nl3A1 ILE 223 HG23 0.04 -0.02 -0.26 -0.04 0.93 0.65 1nl3A1 ILE 223 HD13 0.00 -0.00 -0.13 -0.04 0.88 0.71 1nl3A1 ILE 224 H 0.14 0.73 0.28 -0.55 8.25 8.85 1nl3A1 ILE 224 HA 0.16 0.13 0.88 -0.75 4.18 4.60 1nl3A1 ILE 224 HB 0.14 -0.03 0.14 -0.04 1.89 2.10 1nl3A1 ILE 224 HG12 0.22 0.02 -0.00 -0.04 1.49 1.68 1nl3A1 ILE 224 HG13 0.53 -0.10 -0.25 -0.04 1.21 1.35 1nl3A1 ILE 224 HG23 0.07 0.02 -0.14 -0.04 0.93 0.84 1nl3A1 ILE 224 HD13 0.21 0.02 -0.13 -0.04 0.88 0.93 1nl3A1 SER 225 H 0.05 0.16 0.06 -0.55 8.46 8.19 1nl3A1 SER 225 HA 0.03 0.27 1.13 -0.75 4.49 5.16 1nl3A1 SER 225 HB2 0.01 -0.01 -0.09 -0.04 3.95 3.82 1nl3A1 SER 225 HB3 0.01 0.02 -0.15 -0.04 3.93 3.77 1nl3A1 GLY 226 H 0.03 0.50 0.29 -0.55 8.43 8.71 1nl3A1 GLY 226 HA2 0.03 0.06 0.40 -0.51 4.01 3.98 1nl3A1 GLY 226 HA3 0.04 0.14 0.37 -0.51 4.01 4.05 1nl3A1 PRO 227 HA 0.04 0.27 0.83 -0.51 4.44 5.07 1nl3A1 PRO 227 HB2 0.02 -0.07 0.05 -0.04 2.28 2.24 1nl3A1 PRO 227 HB3 0.02 0.03 0.15 -0.04 2.02 2.18 1nl3A1 PRO 227 HG2 0.03 0.08 0.13 -0.04 2.03 2.23 1nl3A1 PRO 227 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 1nl3A1 PRO 227 HD2 0.03 0.15 0.27 -0.04 3.68 4.08 1nl3A1 PRO 227 HD3 0.02 0.11 0.13 -0.04 3.65 3.87 1nl3A1 ALA 228 H 0.07 0.56 0.32 -0.55 8.40 8.80 1nl3A1 ALA 228 HA 0.06 0.13 0.33 -0.75 4.34 4.11 1nl3A1 ALA 228 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.41 1nl3A1 ASP 229 H 0.01 -0.01 -0.29 -0.55 8.40 7.56 1nl3A1 ASP 229 HA 0.01 -0.03 0.26 -0.75 4.63 4.12 1nl3A1 ASP 229 HB2 0.03 0.10 -0.22 -0.04 2.71 2.58 1nl3A1 ASP 229 HB3 0.03 0.17 0.12 -0.04 2.70 2.98 1nl3A1 GLY 230 H -0.02 -0.11 -0.28 -0.55 8.43 7.47 1nl3A1 GLY 230 HA2 -0.01 0.16 0.14 -0.51 4.01 3.78 1nl3A1 GLY 230 HA3 -0.03 -0.06 0.25 -0.51 4.01 3.66 1nl3A1 ALA 231 H -0.09 0.15 0.06 -0.55 8.40 7.98 1nl3A1 ALA 231 HA -0.09 0.27 0.84 -0.75 4.34 4.60 1nl3A1 ALA 231 HB3 -0.21 0.03 0.15 -0.04 1.41 1.34 1nl3A1 SER 232 H -0.11 0.27 -0.54 -0.55 8.46 7.53 1nl3A1 SER 232 HA 0.08 0.04 0.24 -0.75 4.49 4.09 1nl3A1 SER 232 HB2 -0.03 0.08 -0.12 -0.04 3.95 3.84 1nl3A1 SER 232 HB3 0.05 0.06 0.01 -0.04 3.93 4.02 1nl3A1 ASN 233 H -0.22 0.15 -0.27 -0.55 8.53 7.63 1nl3A1 ASN 233 HA -0.18 0.11 0.44 -0.75 4.76 4.37 1nl3A1 ASN 233 HB2 -0.47 0.06 -0.00 -0.04 2.88 2.43 1nl3A1 ASN 233 HB3 -0.26 0.03 0.06 -0.04 2.79 2.58 1nl3A1 ASN 233 HD21 -0.34 0.07 -0.00 -0.04 7.03 6.71 1nl3A1 ASN 233 HD22 -0.37 0.03 -0.01 -0.04 7.74 7.35 1nl3A1 TRP 234 H -0.32 0.20 -0.24 -0.55 7.97 7.06 1nl3A1 TRP 234 HA -0.02 0.09 0.38 -0.75 4.62 4.31 1nl3A1 TRP 234 HB2 -0.84 0.10 0.11 -0.04 3.23 2.57 1nl3A1 TRP 234 HB3 -0.41 -0.03 -0.06 -0.04 3.23 2.69 1nl3A1 TRP 234 HD1 -0.06 0.02 0.05 -0.04 7.22 7.19 1nl3A1 TRP 234 HE1 0.09 0.10 -0.02 -0.04 10.20 10.33 1nl3A1 TRP 234 HE3 0.17 -0.05 -0.03 -0.04 7.59 7.64 1nl3A1 TRP 234 HZ2 0.07 0.05 -0.05 -0.04 7.44 7.47 1nl3A1 TRP 234 HZ3 -0.05 0.05 -0.06 -0.04 7.13 7.03 1nl3A1 TRP 234 HH2 0.03 0.08 -0.04 -0.04 7.19 7.22 1nl3A1 TYR 235 H -0.43 0.39 -0.10 -0.55 8.29 7.59 1nl3A1 TYR 235 HA 0.03 0.03 0.35 -0.75 4.56 4.22 1nl3A1 TYR 235 HB2 -0.04 0.11 0.03 -0.04 3.06 3.11 1nl3A1 TYR 235 HB3 -0.04 0.05 -0.12 -0.04 2.98 2.84 1nl3A1 TYR 235 HD2 -0.09 0.02 -0.10 -0.04 7.15 6.95 1nl3A1 TYR 235 HE2 -0.03 -0.02 -0.10 -0.04 6.85 6.66 1nl3A1 THR 236 H 0.05 0.45 -0.29 -0.55 8.28 7.95 1nl3A1 THR 236 HA 0.01 0.06 0.36 -0.75 4.39 4.06 1nl3A1 THR 236 HB -0.06 0.11 0.18 -0.04 4.32 4.51 1nl3A1 THR 236 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.07 1nl3A1 GLU 237 H 0.01 0.58 -0.04 -0.55 8.60 8.59 1nl3A1 GLU 237 HA -0.06 0.03 0.35 -0.75 4.29 3.85 1nl3A1 GLU 237 HB2 -0.13 0.02 0.09 -0.04 2.09 2.03 1nl3A1 GLU 237 HB3 0.12 0.02 0.10 -0.04 1.99 2.20 1nl3A1 GLU 237 HG2 0.03 -0.01 -0.05 -0.04 2.34 2.26 1nl3A1 GLU 237 HG3 -0.29 -0.04 -0.17 -0.04 2.34 1.80 1nl3A1 PHE 238 H 0.27 0.48 -0.39 -0.55 8.34 8.15 1nl3A1 PHE 238 HA 0.08 0.05 0.75 -0.75 4.62 4.75 1nl3A1 PHE 238 HB2 0.12 0.13 0.02 -0.04 3.15 3.38 1nl3A1 PHE 238 HB3 0.07 -0.04 -0.05 -0.04 3.06 3.00 1nl3A1 PHE 238 HD2 0.15 0.12 -0.04 -0.04 7.28 7.47 1nl3A1 PHE 238 HE2 -0.06 -0.03 -0.06 -0.04 7.38 7.19 1nl3A1 PHE 238 HZ -0.13 -0.01 -0.04 -0.04 7.32 7.09 1nl3A1 ALA 239 H 0.11 0.50 -0.11 -0.55 8.40 8.35 1nl3A1 ALA 239 HA 0.03 0.01 0.48 -0.75 4.34 4.11 1nl3A1 ALA 239 HB3 -0.06 0.05 -0.07 -0.04 1.41 1.29 1nl3A1 ARG 240 H -0.01 0.37 -0.23 -0.55 8.46 8.03 1nl3A1 ARG 240 HA 0.01 0.06 0.54 -0.75 4.34 4.20 1nl3A1 ARG 240 HB2 -0.03 0.06 0.10 -0.04 1.90 1.98 1nl3A1 ARG 240 HB3 -0.04 0.13 0.09 -0.04 1.80 1.94 1nl3A1 ARG 240 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.55 1nl3A1 ARG 240 HG3 0.00 -0.02 0.02 -0.04 1.67 1.62 1nl3A1 ARG 240 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1nl3A1 ARG 240 HD3 -0.05 0.02 0.00 -0.04 3.22 3.15 1nl3A1 LEU 241 H -0.03 0.36 -0.12 -0.55 8.37 8.05 1nl3A1 LEU 241 HA 0.09 0.02 0.28 -0.75 4.35 3.98 1nl3A1 LEU 241 HB2 -0.02 0.01 0.11 -0.04 1.64 1.69 1nl3A1 LEU 241 HB3 0.08 -0.09 0.00 -0.04 1.64 1.60 1nl3A1 LEU 241 HG -0.19 0.25 0.12 -0.04 1.64 1.79 1nl3A1 LEU 241 HD13 -0.58 -0.04 -0.05 -0.04 0.93 0.22 1nl3A1 LEU 241 HD23 -0.15 -0.01 -0.04 -0.04 0.89 0.64 1nl3A1 ALA 242 H 0.08 0.45 -0.40 -0.55 8.40 7.98 1nl3A1 ALA 242 HA 0.04 -0.10 0.24 -0.75 4.34 3.77 1nl3A1 ALA 242 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 1nl3A1 PRO 243 HA 0.07 0.09 0.61 -0.51 4.44 4.70 1nl3A1 PRO 243 HB2 0.06 -0.03 -0.01 -0.04 2.28 2.26 1nl3A1 PRO 243 HB3 0.07 -0.01 0.11 -0.04 2.02 2.15 1nl3A1 PRO 243 HG2 0.06 0.07 0.12 -0.04 2.03 2.24 1nl3A1 PRO 243 HG3 0.07 0.04 0.13 -0.04 2.03 2.23 1nl3A1 PRO 243 HD2 0.05 0.13 -0.51 -0.04 3.68 3.32 1nl3A1 PRO 243 HD3 0.05 0.16 0.10 -0.04 3.65 3.91 1nl3A1 LEU 244 H 0.07 0.33 -0.18 -0.55 8.37 8.04 1nl3A1 LEU 244 HA 0.02 -0.00 0.44 -0.75 4.35 4.05 1nl3A1 LEU 244 HB2 0.19 0.12 0.04 -0.04 1.64 1.95 1nl3A1 LEU 244 HB3 0.14 -0.09 0.03 -0.04 1.64 1.67 1nl3A1 LEU 244 HG 0.08 0.18 0.03 -0.04 1.64 1.90 1nl3A1 LEU 244 HD13 0.14 -0.03 -0.05 -0.04 0.93 0.96 1nl3A1 LEU 244 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.88 1nl3A1 MET 245 H -0.00 0.29 -0.58 -0.55 8.47 7.63 1nl3A1 MET 245 HA -0.66 -0.01 0.60 -0.75 4.52 3.69 1nl3A1 MET 245 HB2 0.11 0.26 0.04 -0.04 2.15 2.51 1nl3A1 MET 245 HB3 0.12 -0.23 -0.04 -0.04 2.03 1.85 1nl3A1 MET 245 HG2 -0.39 -0.07 -0.07 -0.04 2.63 2.06 1nl3A1 MET 245 HG3 0.07 0.47 -0.00 -0.04 2.56 3.06 1nl3A1 MET 245 HE3 0.28 -0.01 -0.15 -0.04 2.10 2.17 1nl3A1 GLU 246 H 0.51 0.02 0.17 -0.55 8.60 8.75 1nl3A1 GLU 246 HA 0.05 0.27 0.92 -0.75 4.29 4.78 1nl3A1 GLU 246 HB2 0.11 0.11 -0.01 -0.04 2.09 2.26 1nl3A1 GLU 246 HB3 0.05 -0.14 0.12 -0.04 1.99 1.98 1nl3A1 GLU 246 HG2 -0.01 -0.01 0.09 -0.04 2.34 2.37 1nl3A1 GLU 246 HG3 0.01 0.07 -0.00 -0.04 2.34 2.38 1nl3A1 LYS 247 H -0.11 0.25 0.19 -0.55 8.42 8.20 1nl3A1 LYS 247 HA -1.13 0.03 0.43 -0.75 4.32 2.90 1nl3A1 LYS 247 HB2 -0.10 0.10 0.15 -0.04 1.87 1.98 1nl3A1 LYS 247 HB3 -0.11 0.03 0.11 -0.04 1.79 1.78 1nl3A1 LYS 247 HG2 -0.13 0.00 0.02 -0.04 1.46 1.31 1nl3A1 LYS 247 HG3 -0.19 -0.06 0.08 -0.04 1.46 1.25 1nl3A1 LYS 247 HD2 0.06 -0.01 0.02 -0.04 1.69 1.72 1nl3A1 LYS 247 HD3 0.02 0.07 0.03 -0.04 1.68 1.76 1nl3A1 LYS 247 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.94 1nl3A1 LYS 247 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 1nl3A1 ASP 248 H -0.33 0.59 0.40 -0.55 8.40 8.52 1nl3A1 ASP 248 HA 0.01 -0.01 0.40 -0.75 4.63 4.28 1nl3A1 ASP 248 HB2 -0.06 0.25 0.06 -0.04 2.71 2.92 1nl3A1 ASP 248 HB3 -0.03 -0.02 0.14 -0.04 2.70 2.75 1nl3A1 VAL 249 H -0.15 0.30 -1.04 -0.55 8.24 6.79 1nl3A1 VAL 249 HA -0.10 0.14 0.84 -0.75 4.13 4.26 1nl3A1 VAL 249 HB -0.18 0.03 0.13 -0.04 2.12 2.05 1nl3A1 VAL 249 HG13 -0.35 -0.02 -0.06 -0.04 0.97 0.50 1nl3A1 VAL 249 HG23 -0.09 0.06 -0.05 -0.04 0.95 0.82 1nl3A1 HIS 250 H -0.04 0.73 0.28 -0.55 8.41 8.84 1nl3A1 HIS 250 HA 0.09 0.03 0.79 -0.75 4.63 4.79 1nl3A1 HIS 250 HB2 0.16 0.06 0.06 -0.04 3.26 3.49 1nl3A1 HIS 250 HB3 0.13 -0.06 0.11 -0.04 3.20 3.33 1nl3A1 HIS 250 HD2 0.01 -0.04 -0.19 -0.04 6.97 6.71 1nl3A1 HIS 250 HE1 -0.23 0.12 0.04 -0.04 7.75 7.64 1nl3A1 TYR 251 H -0.24 0.25 0.07 -0.55 8.29 7.82 1nl3A1 TYR 251 HA -0.39 0.08 0.83 -0.75 4.56 4.33 1nl3A1 TYR 251 HB2 -0.09 0.04 -0.10 -0.04 3.06 2.87 1nl3A1 TYR 251 HB3 -0.02 0.03 -0.23 -0.04 2.98 2.72 1nl3A1 TYR 251 HD2 0.02 -0.05 -0.37 -0.04 7.15 6.70 1nl3A1 TYR 251 HE2 0.02 0.11 -0.31 -0.04 6.85 6.62 1nl3A1 GLU 252 H -0.10 0.61 0.24 -0.55 8.60 8.81 1nl3A1 GLU 252 HA -0.04 0.05 0.95 -0.75 4.29 4.50 1nl3A1 GLU 252 HB2 0.01 0.01 -0.16 -0.04 2.09 1.92 1nl3A1 GLU 252 HB3 -0.10 -0.01 0.10 -0.04 1.99 1.93 1nl3A1 GLU 252 HG2 0.05 0.21 -0.07 -0.04 2.34 2.49 1nl3A1 GLU 252 HG3 0.11 0.01 0.02 -0.04 2.34 2.44 1nl3A1 VAL 253 H 0.06 0.13 0.18 -0.55 8.24 8.06 1nl3A1 VAL 253 HA 0.08 0.19 0.75 -0.75 4.13 4.40 1nl3A1 VAL 253 HB 0.06 -0.03 0.05 -0.04 2.12 2.17 1nl3A1 VAL 253 HG13 0.06 0.02 -0.13 -0.04 0.97 0.87 1nl3A1 VAL 253 HG23 0.19 0.01 -0.03 -0.04 0.95 1.08 1nl3A1 ASP 254 H 0.04 0.71 0.22 -0.55 8.40 8.82 1nl3A1 ASP 254 HA 0.03 0.14 0.77 -0.75 4.63 4.82 1nl3A1 ASP 254 HB2 0.04 0.10 -0.06 -0.04 2.71 2.74 1nl3A1 ASP 254 HB3 0.03 -0.01 0.16 -0.04 2.70 2.83 1nl3A1 LEU 255 H 0.02 0.24 0.02 -0.55 8.37 8.10 1nl3A1 LEU 255 HA 0.00 0.12 0.22 -0.75 4.35 3.94 1nl3A1 LEU 255 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 1nl3A1 LEU 255 HB3 0.00 0.06 0.03 -0.04 1.64 1.69 1nl3A1 LEU 255 HG 0.00 0.08 0.05 -0.04 1.64 1.73 1nl3A1 LEU 255 HD13 0.02 0.01 -0.05 -0.04 0.93 0.86 1nl3A1 LEU 255 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1nl3A1 ARG 256 H 0.01 -0.08 -0.57 -0.55 8.46 7.27 1nl3A1 ARG 256 HA 0.00 0.24 0.71 -0.75 4.34 4.54 1nl3A1 ARG 256 HB2 0.02 -0.05 0.06 -0.04 1.90 1.89 1nl3A1 ARG 256 HB3 0.01 0.06 0.01 -0.04 1.80 1.84 1nl3A1 ARG 256 HG2 0.01 -0.13 -0.04 -0.04 1.67 1.47 1nl3A1 ARG 256 HG3 0.01 0.03 -0.01 -0.04 1.67 1.67 1nl3A1 ARG 256 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 1nl3A1 ARG 256 HD3 0.01 0.08 -0.07 -0.04 3.22 3.19 1nl3A1 LYS 257 H 0.02 0.01 0.05 -0.55 8.42 7.94 1nl3A1 LYS 257 HA 0.02 0.15 0.49 -0.75 4.32 4.22 1nl3A1 LYS 257 HB2 0.03 -0.05 0.03 -0.04 1.87 1.84 1nl3A1 LYS 257 HB3 0.03 0.06 0.09 -0.04 1.79 1.92 1nl3A1 LYS 257 HG2 0.02 -0.09 -0.01 -0.04 1.46 1.34 1nl3A1 LYS 257 HG3 0.03 0.00 0.03 -0.04 1.46 1.48 1nl3A1 LYS 257 HD2 0.03 0.03 0.04 -0.04 1.69 1.74 1nl3A1 LYS 257 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1nl3A1 LYS 257 HE2 0.03 -0.02 0.02 -0.04 2.99 2.99 1nl3A1 LYS 257 HE3 0.04 -0.04 0.03 -0.04 2.99 2.97 1nl3A1 ARG 258 H 0.01 0.12 -0.48 -0.55 8.46 7.55 1nl3A1 ARG 258 HA -0.01 0.04 0.19 -0.75 4.34 3.80 1nl3A1 ARG 258 HB2 0.02 0.18 0.18 -0.04 1.90 2.23 1nl3A1 ARG 258 HB3 -0.00 -0.05 0.17 -0.04 1.80 1.87 1nl3A1 ARG 258 HG2 -0.01 0.04 -0.18 -0.04 1.67 1.48 1nl3A1 ARG 258 HG3 -0.05 -0.04 -0.01 -0.04 1.67 1.52 1nl3A1 ARG 258 HD2 -0.03 -0.05 -0.13 -0.04 3.22 2.98 1nl3A1 ARG 258 HD3 -0.03 0.06 -0.03 -0.04 3.22 3.18 1nl3A1 THR 259 H 0.02 0.27 0.12 -0.55 8.28 8.15 1nl3A1 THR 259 HA 0.03 0.20 0.68 -0.75 4.39 4.55 1nl3A1 THR 259 HB 0.03 -0.11 -0.26 -0.04 4.32 3.93 1nl3A1 THR 259 HG23 0.03 -0.02 -0.23 -0.04 1.22 0.96 1nl3A1 VAL 260 H 0.02 0.29 0.17 -0.55 8.24 8.17 1nl3A1 VAL 260 HA 0.04 0.22 0.85 -0.75 4.13 4.48 1nl3A1 VAL 260 HB -0.02 0.02 0.00 -0.04 2.12 2.08 1nl3A1 VAL 260 HG13 -0.01 -0.02 -0.24 -0.04 0.97 0.65 1nl3A1 VAL 260 HG23 0.01 -0.00 -0.32 -0.04 0.95 0.60 1nl3A1 GLY 261 H 0.01 0.63 0.22 -0.55 8.43 8.73 1nl3A1 GLY 261 HA2 -0.03 0.18 0.85 -0.51 4.01 4.50 1nl3A1 GLY 261 HA3 -0.02 0.01 0.28 -0.51 4.01 3.77 1nl3A1 VAL 262 H -0.02 0.19 0.06 -0.55 8.24 7.92 1nl3A1 VAL 262 HA 0.03 0.05 0.67 -0.75 4.13 4.13 1nl3A1 VAL 262 HB 0.03 0.00 -0.02 -0.04 2.12 2.09 1nl3A1 VAL 262 HG13 0.11 0.02 -0.08 -0.04 0.97 0.97 1nl3A1 VAL 262 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 1nl3A1 HIS 263 H 0.02 0.63 0.42 -0.55 8.41 8.94 1nl3A1 HIS 263 HA 0.04 0.06 0.48 -0.75 4.63 4.45 1nl3A1 HIS 263 HB2 0.04 0.08 -0.04 -0.04 3.26 3.30 1nl3A1 HIS 263 HB3 0.02 -0.06 0.04 -0.04 3.20 3.15 1nl3A1 HIS 263 HD2 -0.04 0.09 -0.65 -0.04 6.97 6.32 1nl3A1 HIS 263 HE1 0.02 -0.04 -0.11 -0.04 7.75 7.58 1nl3A1 GLU 264 H 0.13 0.16 0.15 -0.55 8.60 8.50 1nl3A1 GLU 264 HA 0.07 0.10 0.46 -0.75 4.29 4.16 1nl3A1 GLU 264 HB2 0.03 -0.05 0.14 -0.04 2.09 2.17 1nl3A1 GLU 264 HB3 0.04 0.07 -0.07 -0.04 1.99 1.99 1nl3A1 GLU 264 HG2 0.05 0.01 0.11 -0.04 2.34 2.47 1nl3A1 GLU 264 HG3 0.02 -0.00 0.05 -0.04 2.34 2.37 1nl3A1 LYS 265 H 0.10 0.06 -0.41 -0.55 8.42 7.61 1nl3A1 LYS 265 HA 0.09 0.09 0.37 -0.75 4.32 4.12 1nl3A1 LYS 265 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 1nl3A1 LYS 265 HB3 -0.00 0.04 -0.05 -0.04 1.79 1.73 1nl3A1 LYS 265 HG2 0.04 0.00 0.02 -0.04 1.46 1.48 1nl3A1 LYS 265 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1nl3A1 LYS 265 HD2 -0.08 0.01 -0.02 -0.04 1.69 1.56 1nl3A1 LYS 265 HD3 -0.19 0.02 -0.08 -0.04 1.68 1.39 1nl3A1 LYS 265 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.94 1nl3A1 LYS 265 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 1nl3A1 GLY 266 H 0.21 0.19 0.11 -0.55 8.43 8.40 1nl3A1 GLY 266 HA2 0.40 0.01 0.49 -0.51 4.01 4.40 1nl3A1 GLY 266 HA3 0.26 0.15 0.38 -0.51 4.01 4.28 1nl3A1 VAL 267 H 0.13 0.50 -0.22 -0.55 8.24 8.11 1nl3A1 VAL 267 HA 0.08 -0.02 0.30 -0.75 4.13 3.74 1nl3A1 VAL 267 HB 0.07 0.16 0.03 -0.04 2.12 2.34 1nl3A1 VAL 267 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.80 1nl3A1 VAL 267 HG23 0.04 0.02 -0.14 -0.04 0.95 0.82 1nl3A1 GLU 268 H 0.11 0.38 -0.25 -0.55 8.60 8.30 1nl3A1 GLU 268 HA 0.06 0.04 0.53 -0.75 4.29 4.17 1nl3A1 GLU 268 HB2 0.06 -0.01 0.10 -0.04 2.09 2.19 1nl3A1 GLU 268 HB3 0.09 0.12 0.19 -0.04 1.99 2.35 1nl3A1 GLU 268 HG2 0.13 0.08 -0.19 -0.04 2.34 2.32 1nl3A1 GLU 268 HG3 0.07 -0.05 -0.05 -0.04 2.34 2.27 1nl3A1 PHE 269 H 0.28 0.45 -0.13 -0.55 8.34 8.39 1nl3A1 PHE 269 HA 0.05 0.02 0.49 -0.75 4.62 4.43 1nl3A1 PHE 269 HB2 0.16 -0.02 0.10 -0.04 3.15 3.35 1nl3A1 PHE 269 HB3 0.05 0.10 0.22 -0.04 3.06 3.40 1nl3A1 PHE 269 HD2 -0.01 -0.02 -0.06 -0.04 7.28 7.15 1nl3A1 PHE 269 HE2 -0.04 0.04 -0.06 -0.04 7.38 7.27 1nl3A1 PHE 269 HZ -0.04 0.02 -0.07 -0.04 7.32 7.18 1nl3A1 VAL 270 H 0.15 0.58 -0.04 -0.55 8.24 8.39 1nl3A1 VAL 270 HA -0.20 0.04 0.41 -0.75 4.13 3.63 1nl3A1 VAL 270 HB 0.08 0.07 0.03 -0.04 2.12 2.25 1nl3A1 VAL 270 HG13 0.11 -0.01 -0.09 -0.04 0.97 0.93 1nl3A1 VAL 270 HG23 0.19 0.05 -0.04 -0.04 0.95 1.11 1nl3A1 GLU 271 H 0.02 0.55 -0.19 -0.55 8.60 8.44 1nl3A1 GLU 271 HA -0.01 -0.08 0.26 -0.75 4.29 3.72 1nl3A1 GLU 271 HB2 0.03 0.08 0.24 -0.04 2.09 2.40 1nl3A1 GLU 271 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 1nl3A1 GLU 271 HG2 0.01 0.15 -0.26 -0.04 2.34 2.19 1nl3A1 GLU 271 HG3 0.00 -0.18 -0.30 -0.04 2.34 1.82 1nl3A1 ASP 272 H -0.04 0.60 -0.16 -0.55 8.40 8.25 1nl3A1 ASP 272 HA -0.03 0.01 0.39 -0.75 4.63 4.24 1nl3A1 ASP 272 HB2 -0.09 0.09 0.16 -0.04 2.71 2.83 1nl3A1 ASP 272 HB3 -0.04 -0.05 0.03 -0.04 2.70 2.59 1nl3A1 GLN 273 H -0.27 0.51 -0.12 -0.55 8.47 8.04 1nl3A1 GLN 273 HA -0.19 -0.01 0.29 -0.75 4.36 3.70 1nl3A1 GLN 273 HB2 -0.37 0.04 0.19 -0.04 2.15 1.96 1nl3A1 GLN 273 HB3 -0.27 -0.05 -0.03 -0.04 2.02 1.64 1nl3A1 GLN 273 HG2 -0.89 0.08 0.08 -0.04 2.40 1.63 1nl3A1 GLN 273 HG3 -1.13 -0.07 -0.04 -0.04 2.39 1.11 1nl3A1 GLN 273 HE21 -0.07 -0.03 -0.01 -0.04 6.97 6.82 1nl3A1 GLN 273 HE22 -0.26 -0.00 -0.01 -0.04 7.69 7.37 1nl3A1 LEU 274 H -0.09 0.46 -0.24 -0.55 8.37 7.96 1nl3A1 LEU 274 HA 0.00 0.08 0.67 -0.75 4.35 4.35 1nl3A1 LEU 274 HB2 0.03 0.03 -0.04 -0.04 1.64 1.62 1nl3A1 LEU 274 HB3 0.15 -0.07 0.03 -0.04 1.64 1.70 1nl3A1 LEU 274 HG -0.08 0.17 -0.00 -0.04 1.64 1.69 1nl3A1 LEU 274 HD13 0.03 -0.04 -0.08 -0.04 0.93 0.80 1nl3A1 LEU 274 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 1nl3A1 GLY 275 H -0.03 0.27 -0.23 -0.55 8.43 7.90 1nl3A1 GLY 275 HA2 -0.01 0.01 0.36 -0.51 4.01 3.86 1nl3A1 GLY 275 HA3 0.00 -0.00 0.45 -0.51 4.01 3.96 1nl3A1 ILE 276 H 0.01 0.65 0.23 -0.55 8.25 8.58 1nl3A1 ILE 276 HA 0.03 0.10 0.69 -0.75 4.18 4.26 1nl3A1 ILE 276 HB 0.03 0.03 -0.23 -0.04 1.89 1.67 1nl3A1 ILE 276 HG12 0.05 -0.07 -0.07 -0.04 1.49 1.36 1nl3A1 ILE 276 HG13 0.05 -0.02 0.02 -0.04 1.21 1.22 1nl3A1 ILE 276 HG23 0.01 -0.08 -0.27 -0.04 0.93 0.55 1nl3A1 ILE 276 HD13 0.09 0.07 -0.31 -0.04 0.88 0.69 1nl3A1 ASP 277 H 0.03 0.07 0.17 -0.55 8.40 8.12 1nl3A1 ASP 277 HA 0.02 0.20 0.78 -0.75 4.63 4.88 1nl3A1 ASP 277 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 1nl3A1 ASP 277 HB3 0.03 0.02 -0.02 -0.04 2.70 2.69 1nl3A1 ASN 278 H 0.03 0.09 0.17 -0.55 8.53 8.27 1nl3A1 ASN 278 HA 0.01 0.19 0.59 -0.75 4.76 4.80 1nl3A1 ASN 278 HB2 0.04 0.14 -0.10 -0.04 2.88 2.92 1nl3A1 ASN 278 HB3 0.06 0.03 0.02 -0.04 2.79 2.85 1nl3A1 ASN 278 HD21 0.05 0.23 -0.03 -0.04 7.03 7.25 1nl3A1 ASN 278 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 1nl3A1 LEU 279 H -0.04 0.26 0.07 -0.55 8.37 8.12 1nl3A1 LEU 279 HA -0.10 0.13 0.34 -0.75 4.35 3.97 1nl3A1 LEU 279 HB2 -0.20 0.06 0.03 -0.04 1.64 1.49 1nl3A1 LEU 279 HB3 -0.27 -0.10 -0.01 -0.04 1.64 1.21 1nl3A1 LEU 279 HG -0.04 0.04 -0.07 -0.04 1.64 1.52 1nl3A1 LEU 279 HD13 -0.06 0.01 -0.07 -0.04 0.93 0.76 1nl3A1 LEU 279 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.67 1nl3A1 TYR 280 H 0.01 0.13 -0.38 -0.55 8.29 7.51 1nl3A1 TYR 280 HA -0.29 0.17 0.81 -0.75 4.56 4.50 1nl3A1 TYR 280 HB2 -0.11 0.13 -0.06 -0.04 3.06 2.98 1nl3A1 TYR 280 HB3 -0.20 0.04 -0.21 -0.04 2.98 2.57 1nl3A1 TYR 280 HD2 -0.99 0.24 -0.03 -0.04 7.15 6.33 1nl3A1 TYR 280 HE2 -0.39 -0.00 -0.07 -0.04 6.85 6.35 1nl3A1 GLU 281 H 0.06 0.41 -0.27 -0.55 8.60 8.24 1nl3A1 GLU 281 HA 0.14 0.36 0.20 -0.75 4.29 4.24 1nl3A1 GLU 281 HB2 0.08 0.07 0.14 -0.04 2.09 2.34 1nl3A1 GLU 281 HB3 0.06 -0.08 0.18 -0.04 1.99 2.12 1nl3A1 GLU 281 HG2 0.06 0.06 0.10 -0.04 2.34 2.51 1nl3A1 GLU 281 HG3 0.08 0.02 -0.20 -0.04 2.34 2.19 1nl3A1 ALA 282 H 0.13 0.10 -0.19 -0.55 8.40 7.90 1nl3A1 ALA 282 HA 0.12 0.11 0.69 -0.75 4.34 4.50 1nl3A1 ALA 282 HB3 0.13 0.02 0.02 -0.04 1.41 1.53 1nl3A1 ALA 283 H 0.05 0.18 0.17 -0.55 8.40 8.26 1nl3A1 ALA 283 HA -0.32 0.00 0.29 -0.75 4.34 3.56 1nl3A1 ALA 283 HB3 -0.07 0.03 0.09 -0.04 1.41 1.42 1nl3A1 ASN 284 H -0.91 0.12 0.15 -0.55 8.53 7.34 1nl3A1 ASN 284 HA -0.19 -0.00 0.30 -0.75 4.76 4.12 1nl3A1 ASN 284 HB2 -0.09 -0.05 -0.44 -0.04 2.88 2.26 1nl3A1 ASN 284 HB3 0.02 0.09 0.28 -0.04 2.79 3.14 1nl3A1 ASN 284 HD21 0.04 0.00 0.07 -0.04 7.03 7.10 1nl3A1 ASN 284 HD22 0.05 0.00 0.10 -0.04 7.74 7.85 1nl3A1 SER 285 H 0.16 0.30 -0.14 -0.55 8.46 8.23 1nl3A1 SER 285 HA 0.07 0.14 0.72 -0.75 4.49 4.68 1nl3A1 SER 285 HB2 0.06 0.17 0.07 -0.04 3.95 4.22 1nl3A1 SER 285 HB3 -0.41 -0.11 0.06 -0.04 3.93 3.43 1nl3A1 PRO 286 HA -0.29 0.15 0.57 -0.51 4.44 4.35 1nl3A1 PRO 286 HB2 -0.36 -0.13 0.23 -0.04 2.28 1.99 1nl3A1 PRO 286 HB3 0.03 0.11 0.12 -0.04 2.02 2.24 1nl3A1 PRO 286 HG2 -0.88 -0.04 0.04 -0.04 2.03 1.11 1nl3A1 PRO 286 HG3 -0.08 0.11 0.02 -0.04 2.03 2.05 1nl3A1 PRO 286 HD2 -0.08 0.14 0.00 -0.04 3.68 3.71 1nl3A1 PRO 286 HD3 0.08 0.16 -0.26 -0.04 3.65 3.59 1nl3A1 LEU 287 H -0.46 0.85 0.10 -0.55 8.37 8.31 1nl3A1 LEU 287 HA -0.56 -0.02 0.24 -0.75 4.35 3.25 1nl3A1 LEU 287 HB2 -0.32 0.12 0.12 -0.04 1.64 1.52 1nl3A1 LEU 287 HB3 -0.13 -0.04 0.04 -0.04 1.64 1.47 1nl3A1 LEU 287 HG -0.44 0.27 0.12 -0.04 1.64 1.55 1nl3A1 LEU 287 HD13 -0.17 0.02 0.03 -0.04 0.93 0.77 1nl3A1 LEU 287 HD23 -1.27 -0.02 -0.05 -0.04 0.89 -0.49 1nl3A1 VAL 288 H -0.67 0.16 -0.32 -0.55 8.24 6.87 1nl3A1 VAL 288 HA -0.30 0.08 0.47 -0.75 4.13 3.62 1nl3A1 VAL 288 HB -0.49 -0.01 0.00 -0.04 2.12 1.58 1nl3A1 VAL 288 HG13 -0.12 0.01 -0.10 -0.04 0.97 0.71 1nl3A1 VAL 288 HG23 -0.54 0.03 -0.08 -0.04 0.95 0.31 1nl3A1 SER 289 H -0.41 0.19 -0.15 -0.55 8.46 7.53 1nl3A1 SER 289 HA -0.15 0.04 0.37 -0.75 4.49 4.00 1nl3A1 SER 289 HB2 -0.39 0.10 0.12 -0.04 3.95 3.74 1nl3A1 SER 289 HB3 -0.11 0.02 0.03 -0.04 3.93 3.83 1nl3A1 TYR 290 H -0.65 0.46 -0.10 -0.55 8.29 7.44 1nl3A1 TYR 290 HA -0.14 0.02 0.31 -0.75 4.56 3.99 1nl3A1 TYR 290 HB2 -1.00 0.07 0.00 -0.04 3.06 2.08 1nl3A1 TYR 290 HB3 -0.40 0.01 -0.13 -0.04 2.98 2.42 1nl3A1 TYR 290 HD2 -0.27 0.00 -0.15 -0.04 7.15 6.69 1nl3A1 TYR 290 HE2 -0.24 0.01 -0.08 -0.04 6.85 6.50 1nl3A1 LEU 291 H -0.64 0.58 -0.22 -0.55 8.37 7.55 1nl3A1 LEU 291 HA -0.25 0.03 0.34 -0.75 4.35 3.72 1nl3A1 LEU 291 HB2 -0.18 0.04 0.07 -0.04 1.64 1.53 1nl3A1 LEU 291 HB3 -0.20 0.09 0.12 -0.04 1.64 1.61 1nl3A1 LEU 291 HG -0.02 -0.05 -0.32 -0.04 1.64 1.21 1nl3A1 LEU 291 HD13 0.23 -0.01 -0.06 -0.04 0.93 1.05 1nl3A1 LEU 291 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.82 1nl3A1 ASN 292 H -0.17 0.60 -0.13 -0.55 8.53 8.28 1nl3A1 ASN 292 HA -0.08 -0.04 0.38 -0.75 4.76 4.27 1nl3A1 ASN 292 HB2 -0.09 0.10 0.12 -0.04 2.88 2.98 1nl3A1 ASN 292 HB3 -0.06 0.08 0.06 -0.04 2.79 2.82 1nl3A1 ASN 292 HD21 -0.03 0.36 0.04 -0.04 7.03 7.36 1nl3A1 ASN 292 HD22 -0.05 -0.07 -0.02 -0.04 7.74 7.56 1nl3A1 ASN 293 H -0.07 0.51 -0.31 -0.55 8.53 8.11 1nl3A1 ASN 293 HA -0.04 0.00 0.42 -0.75 4.76 4.39 1nl3A1 ASN 293 HB2 0.01 0.16 0.11 -0.04 2.88 3.12 1nl3A1 ASN 293 HB3 -0.05 -0.09 -0.11 -0.04 2.79 2.50 1nl3A1 ASN 293 HD21 0.03 0.28 0.04 -0.04 7.03 7.33 1nl3A1 ASN 293 HD22 0.04 -0.09 -0.19 -0.04 7.74 7.46 1nl3A1 ALA 294 H -0.03 0.56 -0.09 -0.55 8.40 8.29 1nl3A1 ALA 294 HA -0.01 0.02 0.35 -0.75 4.34 3.94 1nl3A1 ALA 294 HB3 0.09 0.05 0.01 -0.04 1.41 1.51 1nl3A1 LEU 295 H -0.08 0.50 -0.23 -0.55 8.37 8.02 1nl3A1 LEU 295 HA -0.19 0.07 0.41 -0.75 4.35 3.89 1nl3A1 LEU 295 HB2 -0.17 0.08 0.05 -0.04 1.64 1.56 1nl3A1 LEU 295 HB3 -0.40 -0.10 -0.10 -0.04 1.64 1.00 1nl3A1 LEU 295 HG -0.17 0.10 -0.02 -0.04 1.64 1.51 1nl3A1 LEU 295 HD13 -0.19 -0.03 -0.19 -0.04 0.93 0.48 1nl3A1 LEU 295 HD23 -0.93 -0.01 -0.10 -0.04 0.89 -0.18 1nl3A1 LYS 296 H -0.04 0.63 -0.09 -0.55 8.42 8.36 1nl3A1 LYS 296 HA 0.06 -0.06 0.30 -0.75 4.32 3.87 1nl3A1 LYS 296 HB2 0.00 0.09 0.10 -0.04 1.87 2.02 1nl3A1 LYS 296 HB3 0.18 -0.04 -0.06 -0.04 1.79 1.83 1nl3A1 LYS 296 HG2 0.02 -0.11 -0.00 -0.04 1.46 1.33 1nl3A1 LYS 296 HG3 0.01 0.08 -0.04 -0.04 1.46 1.46 1nl3A1 LYS 296 HD2 0.14 0.00 -0.06 -0.04 1.69 1.72 1nl3A1 LYS 296 HD3 0.05 -0.05 -0.05 -0.04 1.68 1.60 1nl3A1 LYS 296 HE2 0.06 0.06 0.02 -0.04 2.99 3.09 1nl3A1 LYS 296 HE3 0.03 -0.04 -0.06 -0.04 2.99 2.88 1nl3A1 ALA 297 H -0.05 0.83 -0.22 -0.55 8.40 8.42 1nl3A1 ALA 297 HA -0.09 -0.09 0.28 -0.75 4.34 3.67 1nl3A1 ALA 297 HB3 -0.10 0.03 -0.03 -0.04 1.41 1.27 1nl3A1 LYS 298 H -0.00 0.56 -0.18 -0.55 8.42 8.24 1nl3A1 LYS 298 HA 0.06 -0.00 0.30 -0.75 4.32 3.92 1nl3A1 LYS 298 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 1nl3A1 LYS 298 HB3 -0.02 0.04 0.18 -0.04 1.79 1.94 1nl3A1 LYS 298 HG2 0.09 -0.07 -0.21 -0.04 1.46 1.23 1nl3A1 LYS 298 HG3 0.07 -0.02 0.00 -0.04 1.46 1.47 1nl3A1 LYS 298 HD2 0.05 -0.03 -0.26 -0.04 1.69 1.41 1nl3A1 LYS 298 HD3 0.03 -0.03 -0.12 -0.04 1.68 1.52 1nl3A1 LYS 298 HE2 0.15 -0.12 -0.02 -0.04 2.99 2.96 1nl3A1 LYS 298 HE3 0.09 -0.03 0.00 -0.04 2.99 3.02 1nl3A1 GLU 299 H 0.06 0.51 -0.11 -0.55 8.60 8.52 1nl3A1 GLU 299 HA 0.08 0.11 0.38 -0.75 4.29 4.11 1nl3A1 GLU 299 HB2 0.07 0.02 -0.03 -0.04 2.09 2.11 1nl3A1 GLU 299 HB3 0.10 -0.11 -0.02 -0.04 1.99 1.92 1nl3A1 GLU 299 HG2 0.07 0.08 -0.06 -0.04 2.34 2.38 1nl3A1 GLU 299 HG3 0.22 -0.13 -0.09 -0.04 2.34 2.30 1nl3A1 LEU 300 H 0.14 0.73 0.06 -0.55 8.37 8.75 1nl3A1 LEU 300 HA -0.03 0.10 0.53 -0.75 4.35 4.19 1nl3A1 LEU 300 HB2 0.17 0.19 0.07 -0.04 1.64 2.03 1nl3A1 LEU 300 HB3 -0.15 -0.04 -0.05 -0.04 1.64 1.36 1nl3A1 LEU 300 HG 0.05 -0.04 -0.20 -0.04 1.64 1.40 1nl3A1 LEU 300 HD13 -0.04 -0.03 -0.13 -0.04 0.93 0.69 1nl3A1 LEU 300 HD23 0.01 -0.03 -0.29 -0.04 0.89 0.54 1nl3A1 PHE 301 H 0.24 0.42 -0.08 -0.55 8.34 8.37 1nl3A1 PHE 301 HA 0.05 0.08 0.83 -0.75 4.62 4.83 1nl3A1 PHE 301 HB2 -0.00 0.14 0.04 -0.04 3.15 3.28 1nl3A1 PHE 301 HB3 0.17 -0.08 -0.10 -0.04 3.06 3.01 1nl3A1 PHE 301 HD2 -0.13 0.04 -0.26 -0.04 7.28 6.89 1nl3A1 PHE 301 HE2 -0.11 -0.03 -0.12 -0.04 7.38 7.09 1nl3A1 PHE 301 HZ -0.08 -0.03 -0.06 -0.04 7.32 7.11 1nl3A1 SER 302 H 0.12 0.10 0.10 -0.55 8.46 8.23 1nl3A1 SER 302 HA 0.03 0.27 0.75 -0.75 4.49 4.78 1nl3A1 SER 302 HB2 -0.01 -0.11 0.14 -0.04 3.95 3.93 1nl3A1 SER 302 HB3 -0.03 0.11 -0.03 -0.04 3.93 3.94 1nl3A1 ARG 303 H -0.12 0.27 0.15 -0.55 8.46 8.20 1nl3A1 ARG 303 HA -1.02 0.08 0.58 -0.75 4.34 3.22 1nl3A1 ARG 303 HB2 -0.09 0.06 0.10 -0.04 1.90 1.93 1nl3A1 ARG 303 HB3 -0.08 0.02 0.11 -0.04 1.80 1.81 1nl3A1 ARG 303 HG2 -0.06 0.01 -0.08 -0.04 1.67 1.49 1nl3A1 ARG 303 HG3 -0.16 -0.06 0.08 -0.04 1.67 1.48 1nl3A1 ARG 303 HD2 0.13 -0.01 -0.04 -0.04 3.22 3.25 1nl3A1 ARG 303 HD3 0.05 0.06 -0.01 -0.04 3.22 3.28 1nl3A1 ASP 304 H -0.29 0.67 0.41 -0.55 8.40 8.65 1nl3A1 ASP 304 HA -0.07 0.01 0.32 -0.75 4.63 4.14 1nl3A1 ASP 304 HB2 -0.04 0.19 0.02 -0.04 2.71 2.84 1nl3A1 ASP 304 HB3 -0.01 -0.02 0.16 -0.04 2.70 2.79 1nl3A1 LYS 305 H -0.12 0.22 -0.73 -0.55 8.42 7.23 1nl3A1 LYS 305 HA 0.03 0.23 0.77 -0.75 4.32 4.60 1nl3A1 LYS 305 HB2 -0.01 -0.06 0.10 -0.04 1.87 1.85 1nl3A1 LYS 305 HB3 0.02 -0.02 0.01 -0.04 1.79 1.76 1nl3A1 LYS 305 HG2 0.03 -0.05 0.02 -0.04 1.46 1.42 1nl3A1 LYS 305 HG3 0.05 0.08 0.07 -0.04 1.46 1.62 1nl3A1 LYS 305 HD2 -0.01 0.06 -0.29 -0.04 1.69 1.41 1nl3A1 LYS 305 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.54 1nl3A1 LYS 305 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1nl3A1 LYS 305 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1nl3A1 ASP 306 H -0.03 0.49 0.27 -0.55 8.40 8.58 1nl3A1 ASP 306 HA 0.13 0.14 0.48 -0.75 4.63 4.63 1nl3A1 ASP 306 HB2 0.35 -0.01 0.11 -0.04 2.71 3.12 1nl3A1 ASP 306 HB3 0.44 -0.02 0.05 -0.04 2.70 3.13 1nl3A1 TYR 307 H -0.19 0.28 0.11 -0.55 8.29 7.94 1nl3A1 TYR 307 HA 0.07 0.05 0.72 -0.75 4.56 4.65 1nl3A1 TYR 307 HB2 0.10 0.08 -0.14 -0.04 3.06 3.06 1nl3A1 TYR 307 HB3 0.26 0.01 -0.31 -0.04 2.98 2.90 1nl3A1 TYR 307 HD2 0.17 0.03 -0.38 -0.04 7.15 6.93 1nl3A1 TYR 307 HE2 0.08 0.04 -0.35 -0.04 6.85 6.57 1nl3A1 ILE 308 H 0.19 0.72 0.28 -0.55 8.25 8.89 1nl3A1 ILE 308 HA 0.00 0.05 0.76 -0.75 4.18 4.25 1nl3A1 ILE 308 HB 0.03 0.06 0.08 -0.04 1.89 2.02 1nl3A1 ILE 308 HG12 0.04 0.05 -0.13 -0.04 1.49 1.41 1nl3A1 ILE 308 HG13 0.07 -0.10 -0.19 -0.04 1.21 0.95 1nl3A1 ILE 308 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 1nl3A1 ILE 308 HD13 0.02 0.01 -0.13 -0.04 0.88 0.73 1nl3A1 VAL 309 H 0.07 0.21 0.17 -0.55 8.24 8.15 1nl3A1 VAL 309 HA 0.09 0.25 1.04 -0.75 4.13 4.76 1nl3A1 VAL 309 HB 0.07 0.03 0.09 -0.04 2.12 2.26 1nl3A1 VAL 309 HG13 0.05 0.02 -0.04 -0.04 0.97 0.97 1nl3A1 VAL 309 HG23 0.16 0.01 -0.09 -0.04 0.95 0.99 1nl3A1 ARG 310 H 0.04 0.25 0.09 -0.55 8.46 8.29 1nl3A1 ARG 310 HA 0.03 0.30 1.08 -0.75 4.34 4.99 1nl3A1 ARG 310 HB2 0.03 0.01 -0.12 -0.04 1.90 1.78 1nl3A1 ARG 310 HB3 0.02 -0.22 0.17 -0.04 1.80 1.73 1nl3A1 ARG 310 HG2 0.02 -0.02 -0.02 -0.04 1.67 1.61 1nl3A1 ARG 310 HG3 0.02 0.03 -0.03 -0.04 1.67 1.65 1nl3A1 ARG 310 HD2 0.02 -0.02 -0.08 -0.04 3.22 3.09 1nl3A1 ARG 310 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.17 1nl3A1 ASP 311 H 0.02 0.13 0.07 -0.55 8.40 8.07 1nl3A1 ASP 311 HA 0.02 0.34 1.07 -0.75 4.63 5.31 1nl3A1 ASP 311 HB2 0.02 -0.03 0.14 -0.04 2.71 2.81 1nl3A1 ASP 311 HB3 0.02 0.04 0.18 -0.04 2.70 2.89 1nl3A1 GLY 312 H 0.03 0.28 -0.22 -0.55 8.43 7.97 1nl3A1 GLY 312 HA2 0.03 0.07 0.29 -0.51 4.01 3.88 1nl3A1 GLY 312 HA3 0.03 0.13 0.69 -0.51 4.01 4.34 1nl3A1 GLU 313 H 0.03 -0.07 -0.13 -0.55 8.60 7.87 1nl3A1 GLU 313 HA 0.03 0.23 0.69 -0.75 4.29 4.49 1nl3A1 GLU 313 HB2 0.03 -0.13 -0.11 -0.04 2.09 1.84 1nl3A1 GLU 313 HB3 0.03 0.12 -0.02 -0.04 1.99 2.08 1nl3A1 GLU 313 HG2 0.03 0.01 -0.50 -0.04 2.34 1.83 1nl3A1 GLU 313 HG3 0.02 -0.02 -0.11 -0.04 2.34 2.19 1nl3A1 VAL 314 H 0.03 0.20 0.09 -0.55 8.24 8.01 1nl3A1 VAL 314 HA 0.02 0.24 0.85 -0.75 4.13 4.49 1nl3A1 VAL 314 HB -0.45 -0.06 0.10 -0.04 2.12 1.67 1nl3A1 VAL 314 HG13 -0.28 0.00 -0.22 -0.04 0.97 0.43 1nl3A1 VAL 314 HG23 -0.24 0.01 -0.18 -0.04 0.95 0.50 1nl3A1 LEU 315 H 0.11 0.69 0.17 -0.55 8.37 8.79 1nl3A1 LEU 315 HA 0.03 0.21 0.90 -0.75 4.35 4.73 1nl3A1 LEU 315 HB2 0.05 -0.03 -0.03 -0.04 1.64 1.59 1nl3A1 LEU 315 HB3 0.02 0.07 -0.14 -0.04 1.64 1.55 1nl3A1 LEU 315 HG 0.04 -0.12 -0.47 -0.04 1.64 1.05 1nl3A1 LEU 315 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 1nl3A1 LEU 315 HD23 0.01 0.06 -0.10 -0.04 0.89 0.81 1nl3A1 ILE 316 H -0.02 0.28 0.06 -0.55 8.25 8.03 1nl3A1 ILE 316 HA 0.12 0.10 0.68 -0.75 4.18 4.33 1nl3A1 ILE 316 HB -0.07 0.03 0.03 -0.04 1.89 1.84 1nl3A1 ILE 316 HG12 -0.28 -0.10 -0.15 -0.04 1.49 0.92 1nl3A1 ILE 316 HG13 -0.18 0.30 -0.09 -0.04 1.21 1.19 1nl3A1 ILE 316 HG23 0.01 0.02 -0.03 -0.04 0.93 0.89 1nl3A1 ILE 316 HD13 -0.74 -0.07 -0.32 -0.04 0.88 -0.29 1nl3A1 VAL 317 H 0.09 0.47 0.18 -0.55 8.24 8.43 1nl3A1 VAL 317 HA -0.01 0.12 0.81 -0.75 4.13 4.30 1nl3A1 VAL 317 HB -0.06 -0.02 -0.50 -0.04 2.12 1.49 1nl3A1 VAL 317 HG13 0.00 -0.03 -0.43 -0.04 0.97 0.47 1nl3A1 VAL 317 HG23 0.00 0.02 -0.42 -0.04 0.95 0.51 1nl3A1 ASP 318 H -0.04 0.25 0.09 -0.55 8.40 8.15 1nl3A1 ASP 318 HA 0.01 0.12 0.44 -0.75 4.63 4.44 1nl3A1 ASP 318 HB2 -0.01 0.11 0.07 -0.04 2.71 2.83 1nl3A1 ASP 318 HB3 -0.07 -0.22 0.11 -0.04 2.70 2.48 1nl3A1 GLU 319 H 0.04 0.10 0.14 -0.55 8.60 8.33 1nl3A1 GLU 319 HA 0.07 0.17 0.34 -0.75 4.29 4.12 1nl3A1 GLU 319 HB2 0.05 0.01 0.16 -0.04 2.09 2.27 1nl3A1 GLU 319 HB3 0.07 -0.12 0.12 -0.04 1.99 2.01 1nl3A1 GLU 319 HG2 0.07 0.05 0.01 -0.04 2.34 2.44 1nl3A1 GLU 319 HG3 0.05 0.01 0.03 -0.04 2.34 2.38 1nl3A1 PHE 320 H 0.12 0.08 -0.11 -0.55 8.34 7.89 1nl3A1 PHE 320 HA 0.01 0.17 -0.35 -0.75 4.62 3.69 1nl3A1 PHE 320 HB2 0.01 0.06 0.17 -0.04 3.15 3.35 1nl3A1 PHE 320 HB3 0.01 -0.05 0.14 -0.04 3.06 3.12 1nl3A1 PHE 320 HD2 0.01 0.09 -0.01 -0.04 7.28 7.32 1nl3A1 PHE 320 HE2 0.00 0.00 -0.03 -0.04 7.38 7.31 1nl3A1 PHE 320 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 1nl3A1 THR 321 H -0.21 -0.13 -0.02 -0.55 8.28 7.36 1nl3A1 THR 321 HA -0.05 0.15 0.02 -0.75 4.39 3.75 1nl3A1 THR 321 HB -0.10 -0.14 0.12 -0.04 4.32 4.17 1nl3A1 THR 321 HG23 -0.04 0.02 0.03 -0.04 1.22 1.18 1nl3A1 GLY 322 H -0.37 -0.00 0.09 -0.55 8.43 7.60 1nl3A1 GLY 322 HA2 -0.40 0.27 0.26 -0.51 4.01 3.63 1nl3A1 GLY 322 HA3 -0.63 0.12 0.53 -0.51 4.01 3.52 1nl3A1 ARG 323 H -0.16 -0.10 -0.29 -0.55 8.46 7.36 1nl3A1 ARG 323 HA -0.07 0.13 0.34 -0.75 4.34 3.98 1nl3A1 VAL 324 H -0.03 0.13 0.09 -0.55 8.24 7.88 1nl3A1 VAL 324 HA -0.01 0.20 0.39 -0.75 4.13 3.95 1nl3A1 VAL 324 HB -0.01 -0.04 0.15 -0.04 2.12 2.18 1nl3A1 VAL 324 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.70 1nl3A1 VAL 324 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.85 1nl3A1 LEU 325 H -0.01 0.42 0.38 -0.55 8.37 8.62 1nl3A1 LEU 325 HA -0.01 0.01 0.57 -0.75 4.35 4.17 1nl3A1 LEU 325 HB2 -0.01 0.10 0.05 -0.04 1.64 1.74 1nl3A1 LEU 325 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.63 1nl3A1 LEU 325 HG -0.01 -0.02 -0.02 -0.04 1.64 1.54 1nl3A1 LEU 325 HD13 -0.00 -0.03 -0.12 -0.04 0.93 0.74 1nl3A1 LEU 325 HD23 -0.00 0.00 0.00 -0.04 0.89 0.85 1nl3A1 ILE 326 H -0.01 0.28 0.23 -0.55 8.25 8.20 1nl3A1 ILE 326 HA -0.02 0.06 0.38 -0.75 4.18 3.85 1nl3A1 ILE 326 HB -0.01 -0.01 0.05 -0.04 1.89 1.88 1nl3A1 ILE 326 HG12 -0.01 -0.00 -0.02 -0.04 1.49 1.41 1nl3A1 ILE 326 HG13 -0.01 0.02 -0.02 -0.04 1.21 1.16 1nl3A1 ILE 326 HG23 -0.01 0.06 0.12 -0.04 0.93 1.06 1nl3A1 ILE 326 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 1nl3A1 GLY 327 H -0.03 0.12 0.07 -0.55 8.43 8.05 1nl3A1 GLY 327 HA2 -0.02 -0.05 0.39 -0.51 4.01 3.83 1nl3A1 GLY 327 HA3 -0.02 0.20 0.76 -0.51 4.01 4.44 1nl3A1 ARG 328 H -0.04 0.32 -0.40 -0.55 8.46 7.79 1nl3A1 ARG 328 HA -0.08 -0.04 0.30 -0.75 4.34 3.78 1nl3A1 ARG 328 HB2 -0.09 0.08 0.03 -0.04 1.90 1.88 1nl3A1 ARG 328 HB3 -0.10 0.01 -0.03 -0.04 1.80 1.64 1nl3A1 ARG 328 HG2 -0.02 -0.03 -0.00 -0.04 1.67 1.57 1nl3A1 ARG 328 HG3 -0.03 0.10 -0.08 -0.04 1.67 1.63 1nl3A1 ARG 328 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.10 1nl3A1 ARG 328 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1nl3A1 ARG 329 H -0.17 0.14 0.19 -0.55 8.46 8.06 1nl3A1 ARG 329 HA -0.31 0.17 0.45 -0.75 4.34 3.89 1nl3A1 ARG 329 HB2 -0.49 0.07 0.07 -0.04 1.90 1.51 1nl3A1 ARG 329 HB3 -1.73 -0.03 0.20 -0.04 1.80 0.20 1nl3A1 ARG 329 HG2 -0.57 0.13 -0.08 -0.04 1.67 1.11 1nl3A1 ARG 329 HG3 -0.30 -0.02 0.03 -0.04 1.67 1.33 1nl3A1 ARG 329 HD2 -0.58 0.01 0.04 -0.04 3.22 2.64 1nl3A1 ARG 329 HD3 -0.36 -0.02 0.03 -0.04 3.22 2.82 1nl3A1 TYR 330 H 0.32 0.06 0.07 -0.55 8.29 8.19 1nl3A1 TYR 330 HA 0.04 0.20 0.61 -0.75 4.56 4.65 1nl3A1 TYR 330 HB2 -0.01 -0.13 -0.11 -0.04 3.06 2.77 1nl3A1 TYR 330 HB3 -0.11 0.01 -0.03 -0.04 2.98 2.81 1nl3A1 TYR 330 HD2 -0.08 -0.02 -0.07 -0.04 7.15 6.94 1nl3A1 TYR 330 HE2 0.00 0.03 -0.14 -0.04 6.85 6.70 1nl3A1 ASN 331 H 0.18 0.22 0.13 -0.55 8.53 8.51 1nl3A1 ASN 331 HA 0.09 0.22 0.92 -0.75 4.76 5.23 1nl3A1 ASN 331 HB2 0.10 0.05 0.03 -0.04 2.88 3.02 1nl3A1 ASN 331 HB3 0.09 0.01 0.05 -0.04 2.79 2.89 1nl3A1 ASN 331 HD21 0.09 0.07 -0.01 -0.04 7.03 7.14 1nl3A1 ASN 331 HD22 0.13 0.01 0.02 -0.04 7.74 7.85 1nl3A1 GLU 332 H 0.09 0.21 0.17 -0.55 8.60 8.52 1nl3A1 GLU 332 HA 0.08 0.10 0.33 -0.75 4.29 4.05 1nl3A1 GLU 332 HB2 0.04 0.15 -0.05 -0.04 2.09 2.20 1nl3A1 GLU 332 HB3 0.05 0.05 0.13 -0.04 1.99 2.17 1nl3A1 GLU 332 HG2 0.05 0.06 -0.04 -0.04 2.34 2.37 1nl3A1 GLU 332 HG3 0.07 -0.13 -0.11 -0.04 2.34 2.13 1nl3A1 GLY 333 H 0.07 0.09 -0.10 -0.55 8.43 7.94 1nl3A1 GLY 333 HA2 -0.00 -0.02 0.27 -0.51 4.01 3.74 1nl3A1 GLY 333 HA3 0.08 0.21 0.44 -0.51 4.01 4.23 1nl3A1 MET 334 H -0.01 0.43 -0.72 -0.55 8.47 7.61 1nl3A1 MET 334 HA -0.18 0.13 0.29 -0.75 4.52 4.00 1nl3A1 MET 334 HB2 -0.07 0.04 -0.01 -0.04 2.15 2.06 1nl3A1 MET 334 HB3 -0.49 -0.02 -0.12 -0.04 2.03 1.36 1nl3A1 MET 334 HG2 -0.06 0.15 0.00 -0.04 2.63 2.68 1nl3A1 MET 334 HG3 -0.18 0.00 -0.02 -0.04 2.56 2.32 1nl3A1 MET 334 HE3 -0.57 -0.01 -0.14 -0.04 2.10 1.34 1nl3A1 HIS 335 H 0.06 0.08 -0.44 -0.55 8.41 7.56 1nl3A1 HIS 335 HA -0.02 0.12 0.35 -0.75 4.63 4.32 1nl3A1 HIS 335 HB2 -0.01 0.09 0.06 -0.04 3.26 3.36 1nl3A1 HIS 335 HB3 -0.08 -0.00 0.00 -0.04 3.20 3.08 1nl3A1 HIS 335 HD2 -0.12 0.02 -0.14 -0.04 6.97 6.68 1nl3A1 HIS 335 HE1 -0.19 0.22 0.05 -0.04 7.75 7.79 1nl3A1 GLN 336 H -0.12 0.06 -0.22 -0.55 8.47 7.64 1nl3A1 GLN 336 HA -0.25 0.07 0.39 -0.75 4.36 3.83 1nl3A1 GLN 336 HB2 -0.87 0.14 0.04 -0.04 2.15 1.42 1nl3A1 GLN 336 HB3 -1.60 0.01 -0.07 -0.04 2.02 0.32 1nl3A1 GLN 336 HG2 -0.38 -0.01 -0.02 -0.04 2.40 1.95 1nl3A1 GLN 336 HG3 -0.18 0.05 -0.00 -0.04 2.39 2.21 1nl3A1 GLN 336 HE21 0.12 0.02 -0.02 -0.04 6.97 7.05 1nl3A1 GLN 336 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.67 1nl3A1 ALA 337 H -0.29 0.39 -0.41 -0.55 8.40 7.55 1nl3A1 ALA 337 HA -0.13 0.01 0.26 -0.75 4.34 3.73 1nl3A1 ALA 337 HB3 -0.15 0.05 -0.07 -0.04 1.41 1.20 1nl3A1 ILE 338 H -0.32 0.57 -0.16 -0.55 8.25 7.79 1nl3A1 ILE 338 HA -0.21 0.07 0.34 -0.75 4.18 3.63 1nl3A1 ILE 338 HB -0.49 0.04 0.11 -0.04 1.89 1.50 1nl3A1 ILE 338 HG12 -0.43 0.04 -0.07 -0.04 1.49 0.99 1nl3A1 ILE 338 HG13 -0.42 -0.03 -0.04 -0.04 1.21 0.69 1nl3A1 ILE 338 HG23 -0.72 -0.01 -0.24 -0.04 0.93 -0.08 1nl3A1 ILE 338 HD13 -1.22 0.00 -0.13 -0.04 0.88 -0.52 1nl3A1 GLU 339 H -0.28 0.54 -0.19 -0.55 8.60 8.11 1nl3A1 GLU 339 HA -0.14 -0.02 0.24 -0.75 4.29 3.62 1nl3A1 GLU 339 HB2 -0.16 0.03 0.15 -0.04 2.09 2.07 1nl3A1 GLU 339 HB3 -0.07 0.03 -0.10 -0.04 1.99 1.81 1nl3A1 GLU 339 HG2 -0.10 -0.03 -0.09 -0.04 2.34 2.08 1nl3A1 GLU 339 HG3 -0.33 0.02 -0.03 -0.04 2.34 1.96 1nl3A1 ALA 340 H -0.12 0.63 -0.19 -0.55 8.40 8.18 1nl3A1 ALA 340 HA -0.05 -0.01 0.34 -0.75 4.34 3.86 1nl3A1 ALA 340 HB3 -0.00 0.00 -0.07 -0.04 1.41 1.30 1nl3A1 LYS 341 H -0.07 0.55 -0.14 -0.55 8.42 8.20 1nl3A1 LYS 341 HA -0.03 0.03 0.47 -0.75 4.32 4.04 1nl3A1 LYS 341 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.87 1nl3A1 LYS 341 HB3 -0.03 0.13 0.15 -0.04 1.79 2.00 1nl3A1 LYS 341 HG2 0.08 -0.03 -0.22 -0.04 1.46 1.26 1nl3A1 LYS 341 HG3 0.05 -0.01 -0.00 -0.04 1.46 1.46 1nl3A1 LYS 341 HD2 0.05 -0.01 -0.46 -0.04 1.69 1.23 1nl3A1 LYS 341 HD3 0.04 -0.08 -0.10 -0.04 1.68 1.50 1nl3A1 LYS 341 HE2 0.16 -0.09 -0.09 -0.04 2.99 2.92 1nl3A1 LYS 341 HE3 0.11 0.00 -0.02 -0.04 2.99 3.04 1nl3A1 GLU 342 H -0.00 0.44 -0.42 -0.55 8.60 8.07 1nl3A1 GLU 342 HA 0.18 0.11 0.57 -0.75 4.29 4.39 1nl3A1 GLU 342 HB2 0.04 0.02 0.00 -0.04 2.09 2.11 1nl3A1 GLU 342 HB3 0.10 -0.09 0.08 -0.04 1.99 2.05 1nl3A1 GLU 342 HG2 0.06 0.22 -0.08 -0.04 2.34 2.50 1nl3A1 GLU 342 HG3 0.17 -0.13 -0.13 -0.04 2.34 2.21 1nl3A1 HIS 343 H -0.05 0.51 -0.58 -0.55 8.41 7.75 1nl3A1 HIS 343 HA 0.01 0.03 0.27 -0.75 4.63 4.19 1nl3A1 HIS 343 HB2 0.02 0.04 -0.13 -0.04 3.26 3.14 1nl3A1 HIS 343 HB3 0.01 -0.09 0.10 -0.04 3.20 3.18 1nl3A1 HIS 343 HD2 0.03 0.10 -0.06 -0.04 6.97 6.99 1nl3A1 HIS 343 HE1 0.02 -0.05 -0.01 -0.04 7.75 7.66 1nl3A1 VAL 344 H 0.02 0.37 -0.26 -0.55 8.24 7.81 1nl3A1 VAL 344 HA 0.04 0.07 0.71 -0.75 4.13 4.20 1nl3A1 VAL 344 HB -0.01 0.01 -0.08 -0.04 2.12 2.00 1nl3A1 VAL 344 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 1nl3A1 VAL 344 HG23 0.02 -0.00 -0.19 -0.04 0.95 0.74 1nl3A1 GLU 345 H 0.03 0.11 0.12 -0.55 8.60 8.31 1nl3A1 GLU 345 HA 0.02 0.01 0.39 -0.75 4.29 3.96 1nl3A1 GLU 345 HB2 0.03 0.03 0.14 -0.04 2.09 2.25 1nl3A1 GLU 345 HB3 0.03 -0.01 0.07 -0.04 1.99 2.04 1nl3A1 GLU 345 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 1nl3A1 GLU 345 HG3 0.02 -0.02 -0.11 -0.04 2.34 2.19 1nl3A1 ILE 346 H 0.02 0.12 0.09 -0.55 8.25 7.93 1nl3A1 ILE 346 HA 0.04 0.19 0.93 -0.75 4.18 4.59 1nl3A1 ILE 346 HB 0.03 0.12 -0.04 -0.04 1.89 1.95 1nl3A1 ILE 346 HG12 0.10 -0.09 -0.04 -0.04 1.49 1.43 1nl3A1 ILE 346 HG13 0.06 -0.05 -0.16 -0.04 1.21 1.01 1nl3A1 ILE 346 HG23 0.02 -0.01 0.06 -0.04 0.93 0.96 1nl3A1 ILE 346 HD13 0.06 0.01 -0.04 -0.04 0.88 0.87 1nl3A1 LYS 347 H 0.05 0.23 0.01 -0.55 8.42 8.15 1nl3A1 LYS 347 HA 0.03 0.03 0.37 -0.75 4.32 4.00 1nl3A1 LYS 347 HB2 0.07 -0.00 0.04 -0.04 1.87 1.93 1nl3A1 LYS 347 HB3 0.05 0.10 0.01 -0.04 1.79 1.91 1nl3A1 LYS 347 HG2 0.03 0.01 -0.00 -0.04 1.46 1.46 1nl3A1 LYS 347 HG3 0.03 -0.04 -0.09 -0.04 1.46 1.32 1nl3A1 LYS 347 HD2 0.03 0.00 -0.03 -0.04 1.69 1.66 1nl3A1 LYS 347 HD3 0.05 0.06 0.00 -0.04 1.68 1.75 1nl3A1 LYS 347 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.96 1nl3A1 LYS 347 HE3 0.04 0.00 0.01 -0.04 2.99 2.99 1nl3A1 ALA 348 H 0.03 0.11 0.18 -0.55 8.40 8.18 1nl3A1 ALA 348 HA 0.05 0.03 0.68 -0.75 4.34 4.35 1nl3A1 ALA 348 HB3 0.02 0.01 0.11 -0.04 1.41 1.52 1nl3A1 GLU 349 H 0.09 0.08 0.26 -0.55 8.60 8.48 1nl3A1 GLU 349 HA 0.07 0.21 0.92 -0.75 4.29 4.73 1nl3A1 GLU 349 HB2 0.33 -0.10 -0.00 -0.04 2.09 2.27 1nl3A1 GLU 349 HB3 0.14 0.19 0.07 -0.04 1.99 2.35 1nl3A1 GLU 349 HG2 0.20 0.06 -0.31 -0.04 2.34 2.26 1nl3A1 GLU 349 HG3 0.37 0.00 -0.05 -0.04 2.34 2.62 1nl3A1 ASN 350 H 0.04 0.18 0.18 -0.55 8.53 8.38 1nl3A1 ASN 350 HA 0.05 0.28 0.94 -0.75 4.76 5.27 1nl3A1 ASN 350 HB2 0.00 -0.03 0.04 -0.04 2.88 2.84 1nl3A1 ASN 350 HB3 0.01 0.02 -0.04 -0.04 2.79 2.74 1nl3A1 ASN 350 HD21 0.01 0.02 -0.09 -0.04 7.03 6.92 1nl3A1 ASN 350 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.66 1nl3A1 GLN 351 H 0.05 0.78 0.30 -0.55 8.47 9.05 1nl3A1 GLN 351 HA -0.06 0.10 0.73 -0.75 4.36 4.38 1nl3A1 GLN 351 HB2 0.05 -0.00 0.07 -0.04 2.15 2.22 1nl3A1 GLN 351 HB3 0.26 -0.04 -0.15 -0.04 2.02 2.05 1nl3A1 GLN 351 HG2 0.14 -0.10 -0.19 -0.04 2.40 2.21 1nl3A1 GLN 351 HG3 0.07 0.04 -0.34 -0.04 2.39 2.12 1nl3A1 GLN 351 HE21 0.06 0.27 0.19 -0.04 6.97 7.45 1nl3A1 GLN 351 HE22 0.02 0.22 -0.06 -0.04 7.69 7.84 1nl3A1 THR 352 H -0.08 0.10 0.07 -0.55 8.28 7.82 1nl3A1 THR 352 HA -0.01 0.04 0.56 -0.75 4.39 4.23 1nl3A1 THR 352 HB -0.10 -0.00 0.01 -0.04 4.32 4.19 1nl3A1 THR 352 HG23 -0.03 0.02 -0.27 -0.04 1.22 0.90 1nl3A1 LEU 353 H 0.03 0.69 0.47 -0.55 8.37 9.01 1nl3A1 LEU 353 HA 0.02 0.18 0.91 -0.75 4.35 4.70 1nl3A1 LEU 353 HB2 0.06 0.08 -0.05 -0.04 1.64 1.70 1nl3A1 LEU 353 HB3 0.07 0.00 -0.04 -0.04 1.64 1.64 1nl3A1 LEU 353 HG 0.04 -0.08 -0.26 -0.04 1.64 1.30 1nl3A1 LEU 353 HD13 0.06 0.00 -0.17 -0.04 0.93 0.77 1nl3A1 LEU 353 HD23 0.05 0.06 -0.20 -0.04 0.89 0.75 1nl3A1 ALA 354 H 0.07 0.29 0.33 -0.55 8.40 8.56 1nl3A1 ALA 354 HA 0.16 0.10 0.19 -0.75 4.34 4.04 1nl3A1 ALA 354 HB3 0.16 0.05 0.03 -0.04 1.41 1.61 1nl3A1 THR 355 H 0.16 0.36 0.14 -0.55 8.28 8.40 1nl3A1 THR 355 HA 0.03 0.36 0.81 -0.75 4.39 4.83 1nl3A1 THR 355 HB 0.04 -0.03 -0.04 -0.04 4.32 4.25 1nl3A1 THR 355 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 1nl3A1 ILE 356 H -0.01 0.47 0.26 -0.55 8.25 8.41 1nl3A1 ILE 356 HA 0.08 0.09 0.36 -0.75 4.18 3.95 1nl3A1 ILE 356 HB 0.20 0.09 -0.10 -0.04 1.89 2.03 1nl3A1 ILE 356 HG12 0.07 0.12 -0.06 -0.04 1.49 1.57 1nl3A1 ILE 356 HG13 0.10 -0.01 0.05 -0.04 1.21 1.31 1nl3A1 ILE 356 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.68 1nl3A1 ILE 356 HD13 0.05 0.04 -0.20 -0.04 0.88 0.73 1nl3A1 THR 357 H 0.04 0.15 0.09 -0.55 8.28 8.01 1nl3A1 THR 357 HA 0.03 0.15 0.72 -0.75 4.39 4.54 1nl3A1 THR 357 HB 0.06 -0.12 0.04 -0.04 4.32 4.26 1nl3A1 THR 357 HG23 0.02 0.05 -0.06 -0.04 1.22 1.20 1nl3A1 LEU 358 H 0.09 0.34 0.12 -0.55 8.37 8.37 1nl3A1 LEU 358 HA 0.19 0.07 0.33 -0.75 4.35 4.19 1nl3A1 LEU 358 HB2 0.17 0.02 0.09 -0.04 1.64 1.88 1nl3A1 LEU 358 HB3 0.33 0.02 -0.10 -0.04 1.64 1.85 1nl3A1 LEU 358 HG 0.10 0.20 -0.00 -0.04 1.64 1.90 1nl3A1 LEU 358 HD13 0.15 -0.03 -0.19 -0.04 0.93 0.81 1nl3A1 LEU 358 HD23 0.15 -0.03 -0.09 -0.04 0.89 0.88 1nl3A1 GLN 359 H 0.15 0.08 -0.17 -0.55 8.47 7.99 1nl3A1 GLN 359 HA 0.40 0.12 0.30 -0.75 4.36 4.43 1nl3A1 GLN 359 HB2 0.04 -0.13 0.05 -0.04 2.15 2.06 1nl3A1 GLN 359 HB3 -0.06 0.13 -0.07 -0.04 2.02 1.98 1nl3A1 GLN 359 HG2 -0.08 0.06 -0.01 -0.04 2.40 2.32 1nl3A1 GLN 359 HG3 0.13 0.05 0.01 -0.04 2.39 2.54 1nl3A1 GLN 359 HE21 0.01 0.18 -0.02 -0.04 6.97 7.10 1nl3A1 GLN 359 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.63 1nl3A1 ASN 360 H 0.06 -0.01 -0.21 -0.55 8.53 7.83 1nl3A1 ASN 360 HA 0.01 0.18 0.40 -0.75 4.76 4.60 1nl3A1 ASN 360 HB2 0.03 -0.13 0.07 -0.04 2.88 2.81 1nl3A1 ASN 360 HB3 0.01 0.09 -0.01 -0.04 2.79 2.84 1nl3A1 ASN 360 HD21 0.00 0.04 -0.14 -0.04 7.03 6.89 1nl3A1 ASN 360 HD22 0.02 -0.09 -0.06 -0.04 7.74 7.57 1nl3A1 TYR 361 H 0.11 0.30 -0.47 -0.55 8.29 7.68 1nl3A1 TYR 361 HA -0.35 0.09 0.43 -0.75 4.56 3.98 1nl3A1 TYR 361 HB2 -0.21 -0.03 -0.02 -0.04 3.06 2.76 1nl3A1 TYR 361 HB3 -0.20 0.01 0.10 -0.04 2.98 2.84 1nl3A1 TYR 361 HD2 -1.11 0.02 -0.10 -0.04 7.15 5.92 1nl3A1 TYR 361 HE2 -0.54 -0.01 -0.16 -0.04 6.85 6.10 1nl3A1 PHE 362 H 0.19 0.67 -0.02 -0.55 8.34 8.62 1nl3A1 PHE 362 HA -0.20 0.03 0.39 -0.75 4.62 4.09 1nl3A1 PHE 362 HB2 0.06 0.09 0.06 -0.04 3.15 3.33 1nl3A1 PHE 362 HB3 -0.12 0.03 -0.02 -0.04 3.06 2.91 1nl3A1 PHE 362 HD2 -0.15 0.12 -0.03 -0.04 7.28 7.18 1nl3A1 PHE 362 HE2 -0.09 -0.05 -0.10 -0.04 7.38 7.10 1nl3A1 PHE 362 HZ 0.08 -0.13 -0.11 -0.04 7.32 7.12 1nl3A1 ARG 363 H 0.10 0.31 -0.36 -0.55 8.46 7.95 1nl3A1 ARG 363 HA 0.11 0.11 0.48 -0.75 4.34 4.28 1nl3A1 ARG 363 HB2 0.01 -0.01 0.06 -0.04 1.90 1.91 1nl3A1 ARG 363 HB3 -0.02 -0.00 -0.12 -0.04 1.80 1.62 1nl3A1 ARG 363 HG2 0.00 0.01 0.02 -0.04 1.67 1.67 1nl3A1 ARG 363 HG3 0.08 0.01 0.01 -0.04 1.67 1.73 1nl3A1 ARG 363 HD2 -0.01 -0.07 -0.34 -0.04 3.22 2.77 1nl3A1 ARG 363 HD3 -0.03 -0.07 -0.07 -0.04 3.22 3.01 1nl3A1 LEU 364 H -0.25 0.33 -0.52 -0.55 8.37 7.39 1nl3A1 LEU 364 HA -0.17 0.01 0.33 -0.75 4.35 3.77 1nl3A1 LEU 364 HB2 -0.85 0.06 0.06 -0.04 1.64 0.87 1nl3A1 LEU 364 HB3 -0.56 -0.10 -0.02 -0.04 1.64 0.92 1nl3A1 LEU 364 HG -0.44 0.16 0.10 -0.04 1.64 1.42 1nl3A1 LEU 364 HD13 -1.24 -0.04 0.00 -0.04 0.93 -0.38 1nl3A1 LEU 364 HD23 -0.16 -0.03 -0.01 -0.04 0.89 0.64 1nl3A1 TYR 365 H 0.20 0.18 -0.41 -0.55 8.29 7.71 1nl3A1 TYR 365 HA -0.04 0.27 0.21 -0.75 4.56 4.24 1nl3A1 TYR 365 HB2 0.00 0.08 -0.08 -0.04 3.06 3.02 1nl3A1 TYR 365 HB3 0.02 0.11 -0.21 -0.04 2.98 2.86 1nl3A1 TYR 365 HD2 -0.16 0.02 -0.31 -0.04 7.15 6.66 1nl3A1 TYR 365 HE2 -0.60 -0.00 -0.17 -0.04 6.85 6.04 1nl3A1 ASP 366 H 0.06 0.28 0.26 -0.55 8.40 8.46 1nl3A1 ASP 366 HA 0.02 0.07 0.57 -0.75 4.63 4.53 1nl3A1 ASP 366 HB2 0.07 0.12 0.28 -0.04 2.71 3.14 1nl3A1 ASP 366 HB3 0.03 -0.10 0.12 -0.04 2.70 2.70 1nl3A1 LYS 367 H 0.17 0.41 0.21 -0.55 8.42 8.66 1nl3A1 LYS 367 HA 0.06 0.22 0.89 -0.75 4.32 4.74 1nl3A1 LYS 367 HB2 -0.06 -0.00 0.01 -0.04 1.87 1.77 1nl3A1 LYS 367 HB3 0.11 -0.11 0.10 -0.04 1.79 1.84 1nl3A1 LYS 367 HG2 0.10 -0.07 -0.13 -0.04 1.46 1.32 1nl3A1 LYS 367 HG3 -0.00 0.05 0.11 -0.04 1.46 1.56 1nl3A1 LYS 367 HD2 -0.27 0.19 -0.04 -0.04 1.69 1.53 1nl3A1 LYS 367 HD3 -0.20 -0.04 -0.02 -0.04 1.68 1.39 1nl3A1 LYS 367 HE2 -0.36 -0.04 -0.02 -0.04 2.99 2.52 1nl3A1 LYS 367 HE3 -1.18 -0.10 -0.04 -0.04 2.99 1.64 1nl3A1 LEU 368 H 0.09 0.35 0.17 -0.55 8.37 8.43 1nl3A1 LEU 368 HA -0.01 0.09 0.89 -0.75 4.35 4.57 1nl3A1 LEU 368 HB2 0.04 0.13 -0.21 -0.04 1.64 1.56 1nl3A1 LEU 368 HB3 0.01 0.08 0.03 -0.04 1.64 1.72 1nl3A1 LEU 368 HG -0.17 -0.08 -0.17 -0.04 1.64 1.18 1nl3A1 LEU 368 HD13 -0.24 0.02 0.08 -0.04 0.93 0.75 1nl3A1 LEU 368 HD23 -0.11 0.03 -0.12 -0.04 0.89 0.65 1nl3A1 ALA 369 H -0.12 0.66 0.42 -0.55 8.40 8.81 1nl3A1 ALA 369 HA -0.01 0.27 0.43 -0.75 4.34 4.27 1nl3A1 ALA 369 HB3 0.06 -0.01 0.12 -0.04 1.41 1.54 1nl3A1 GLY 370 H -0.04 0.50 0.36 -0.55 8.43 8.70 1nl3A1 GLY 370 HA2 -0.13 0.13 0.75 -0.51 4.01 4.25 1nl3A1 GLY 370 HA3 -0.12 -0.02 0.28 -0.51 4.01 3.64 1nl3A1 MET 371 H -0.08 0.48 0.29 -0.55 8.47 8.62 1nl3A1 MET 371 HA -0.02 0.47 1.08 -0.75 4.52 5.29 1nl3A1 MET 371 HB2 -0.03 -0.18 -0.01 -0.04 2.15 1.90 1nl3A1 MET 371 HB3 -0.01 0.06 0.09 -0.04 2.03 2.13 1nl3A1 MET 371 HG2 -0.04 0.08 -0.29 -0.04 2.63 2.34 1nl3A1 MET 371 HG3 -0.05 -0.01 -0.10 -0.04 2.56 2.35 1nl3A1 MET 371 HE3 -0.00 -0.02 -0.04 -0.04 2.10 2.00 1nl3A1 THR 372 H -0.01 0.56 0.33 -0.55 8.28 8.60 1nl3A1 THR 372 HA -0.02 -0.01 0.34 -0.75 4.39 3.95 1nl3A1 THR 372 HB -0.03 0.04 0.07 -0.04 4.32 4.36 1nl3A1 THR 372 HG23 -0.02 0.06 -0.52 -0.04 1.22 0.69 1nl3A1 GLY 373 H -0.01 0.11 0.11 -0.55 8.43 8.09 1nl3A1 GLY 373 HA2 -0.00 0.29 0.45 -0.51 4.01 4.24 1nl3A1 GLY 373 HA3 -0.00 0.01 0.31 -0.51 4.01 3.81 1nl3A1 THR 374 H -0.01 0.01 -0.30 -0.55 8.28 7.43 1nl3A1 THR 374 HA -0.00 0.21 0.80 -0.75 4.39 4.64 1nl3A1 THR 374 HB -0.00 -0.03 -0.06 -0.04 4.32 4.19 1nl3A1 THR 374 HG23 -0.00 0.05 -0.28 -0.04 1.22 0.95 1nl3A1 ALA 375 H -0.00 0.08 -0.01 -0.55 8.40 7.92 1nl3A1 ALA 375 HA -0.00 0.20 0.81 -0.75 4.34 4.60 1nl3A1 ALA 375 HB3 -0.00 0.05 -0.20 -0.04 1.41 1.21 1nl3A1 GLN 376 H -0.00 -0.04 0.07 -0.55 8.47 7.95 1nl3A1 GLN 376 HA 0.00 0.14 0.14 -0.75 4.36 3.89 1nl3A1 GLN 376 HB2 -0.00 -0.04 0.11 -0.04 2.15 2.18 1nl3A1 GLN 376 HB3 -0.00 0.05 0.00 -0.04 2.02 2.03 1nl3A1 GLN 376 HG2 -0.00 0.05 0.02 -0.04 2.40 2.43 1nl3A1 GLN 376 HG3 -0.01 0.05 0.02 -0.04 2.39 2.41 1nl3A1 GLN 376 HE21 0.00 0.44 -0.03 -0.04 6.97 7.35 1nl3A1 GLN 376 HE22 0.00 -0.06 -0.04 -0.04 7.69 7.56 1nl3A1 THR 377 H -0.00 0.01 -0.39 -0.55 8.28 7.35 1nl3A1 THR 377 HA -0.01 0.21 0.63 -0.75 4.39 4.47 1nl3A1 THR 377 HB -0.02 0.05 0.10 -0.04 4.32 4.41 1nl3A1 THR 377 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 1nl3A1 GLU 378 H 0.01 0.80 -0.15 -0.55 8.60 8.72 1nl3A1 GLU 378 HA 0.03 0.20 0.83 -0.75 4.29 4.59 1nl3A1 GLU 378 HB2 0.04 0.07 0.00 -0.04 2.09 2.16 1nl3A1 GLU 378 HB3 0.07 -0.01 0.11 -0.04 1.99 2.12 1nl3A1 GLU 378 HG2 0.02 -0.06 -0.20 -0.04 2.34 2.05 1nl3A1 GLU 378 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.25 1nl3A1 ALA 379 H 0.01 0.29 -0.25 -0.55 8.40 7.92 1nl3A1 ALA 379 HA 0.05 0.05 0.10 -0.75 4.34 3.78 1nl3A1 ALA 379 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1nl3A1 ALA 380 H 0.02 0.10 -0.25 -0.55 8.40 7.73 1nl3A1 ALA 380 HA 0.07 0.13 0.32 -0.75 4.34 4.10 1nl3A1 ALA 380 HB3 0.01 0.02 0.04 -0.04 1.41 1.45 1nl3A1 GLU 381 H 0.08 0.14 -0.14 -0.55 8.60 8.13 1nl3A1 GLU 381 HA 0.14 0.08 0.47 -0.75 4.29 4.21 1nl3A1 GLU 381 HB2 0.23 -0.04 0.10 -0.04 2.09 2.34 1nl3A1 GLU 381 HB3 0.16 0.05 0.05 -0.04 1.99 2.20 1nl3A1 GLU 381 HG2 0.10 0.02 -0.06 -0.04 2.34 2.36 1nl3A1 GLU 381 HG3 0.23 0.01 0.04 -0.04 2.34 2.58 1nl3A1 LEU 382 H 0.12 0.50 -0.21 -0.55 8.37 8.22 1nl3A1 LEU 382 HA 0.29 0.01 0.29 -0.75 4.35 4.19 1nl3A1 LEU 382 HB2 0.10 0.07 -0.07 -0.04 1.64 1.70 1nl3A1 LEU 382 HB3 0.10 0.07 -0.14 -0.04 1.64 1.63 1nl3A1 LEU 382 HG 0.10 -0.03 -0.14 -0.04 1.64 1.53 1nl3A1 LEU 382 HD13 0.03 -0.04 -0.28 -0.04 0.93 0.60 1nl3A1 LEU 382 HD23 0.05 -0.00 -0.18 -0.04 0.89 0.72 1nl3A1 HIS 383 H 0.18 0.29 -0.41 -0.55 8.41 7.92 1nl3A1 HIS 383 HA 0.05 -0.02 0.52 -0.75 4.63 4.43 1nl3A1 HIS 383 HB2 0.03 0.05 0.07 -0.04 3.26 3.37 1nl3A1 HIS 383 HB3 0.03 0.02 0.16 -0.04 3.20 3.36 1nl3A1 HIS 383 HD2 0.01 -0.02 -0.19 -0.04 6.97 6.74 1nl3A1 HIS 383 HE1 0.01 0.02 -0.11 -0.04 7.75 7.62 1nl3A1 GLU 384 H 0.11 0.58 0.12 -0.55 8.60 8.87 1nl3A1 GLU 384 HA -0.03 0.06 0.51 -0.75 4.29 4.07 1nl3A1 GLU 384 HB2 0.07 0.10 0.24 -0.04 2.09 2.46 1nl3A1 GLU 384 HB3 0.00 -0.00 -0.02 -0.04 1.99 1.93 1nl3A1 GLU 384 HG2 0.07 0.01 0.06 -0.04 2.34 2.44 1nl3A1 GLU 384 HG3 0.08 -0.06 0.02 -0.04 2.34 2.33 1nl3A1 ILE 385 H -0.09 0.49 -0.09 -0.55 8.25 8.01 1nl3A1 ILE 385 HA -0.22 0.06 0.41 -0.75 4.18 3.67 1nl3A1 ILE 385 HB -0.70 0.05 0.05 -0.04 1.89 1.25 1nl3A1 ILE 385 HG12 -0.11 0.08 0.07 -0.04 1.49 1.49 1nl3A1 ILE 385 HG13 -0.21 -0.06 -0.02 -0.04 1.21 0.88 1nl3A1 ILE 385 HG23 -0.80 -0.01 -0.12 -0.04 0.93 -0.04 1nl3A1 ILE 385 HD13 -0.11 -0.04 -0.13 -0.04 0.88 0.57 1nl3A1 TYR 386 H -0.05 0.22 -0.20 -0.55 8.29 7.71 1nl3A1 TYR 386 HA -0.03 0.24 0.61 -0.75 4.56 4.63 1nl3A1 TYR 386 HB2 -0.02 0.16 0.04 -0.04 3.06 3.19 1nl3A1 TYR 386 HB3 -0.03 0.03 -0.03 -0.04 2.98 2.91 1nl3A1 TYR 386 HD2 0.00 0.07 -0.11 -0.04 7.15 7.07 1nl3A1 TYR 386 HE2 0.04 0.04 -0.07 -0.04 6.85 6.81 1nl3A1 LYS 387 H -0.11 0.24 -0.23 -0.55 8.42 7.77 1nl3A1 LYS 387 HA -0.38 0.08 0.37 -0.75 4.32 3.63 1nl3A1 LYS 387 HB2 -0.03 0.10 0.31 -0.04 1.87 2.20 1nl3A1 LYS 387 HB3 -0.13 -0.10 0.14 -0.04 1.79 1.65 1nl3A1 LYS 387 HG2 -0.11 0.03 -0.26 -0.04 1.46 1.07 1nl3A1 LYS 387 HG3 -0.04 0.09 -0.24 -0.04 1.46 1.23 1nl3A1 LYS 387 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.57 1nl3A1 LYS 387 HD3 -0.08 -0.07 0.00 -0.04 1.68 1.49 1nl3A1 LYS 387 HE2 -0.07 0.01 -0.04 -0.04 2.99 2.85 1nl3A1 LYS 387 HE3 -0.06 -0.09 -0.01 -0.04 2.99 2.78 1nl3A1 LEU 388 H 0.07 0.34 -0.13 -0.55 8.37 8.10 1nl3A1 LEU 388 HA 0.05 0.35 0.88 -0.75 4.35 4.87 1nl3A1 LEU 388 HB2 0.10 0.03 -0.09 -0.04 1.64 1.63 1nl3A1 LEU 388 HB3 0.03 -0.14 -0.23 -0.04 1.64 1.26 1nl3A1 LEU 388 HG 0.02 0.25 -0.25 -0.04 1.64 1.62 1nl3A1 LEU 388 HD13 -0.15 -0.07 -0.21 -0.04 0.93 0.46 1nl3A1 LEU 388 HD23 -0.02 0.03 -0.30 -0.04 0.89 0.56 1nl3A1 GLY 389 H 0.06 0.26 0.14 -0.55 8.43 8.35 1nl3A1 GLY 389 HA2 0.10 0.17 0.75 -0.51 4.01 4.52 1nl3A1 GLY 389 HA3 0.06 0.06 0.26 -0.51 4.01 3.88 1nl3A1 VAL 390 H 0.02 0.20 0.05 -0.55 8.24 7.96 1nl3A1 VAL 390 HA 0.02 0.34 1.04 -0.75 4.13 4.77 1nl3A1 VAL 390 HB 0.01 0.00 0.05 -0.04 2.12 2.15 1nl3A1 VAL 390 HG13 0.01 -0.05 -0.35 -0.04 0.97 0.53 1nl3A1 VAL 390 HG23 0.03 0.02 -0.35 -0.04 0.95 0.60 1nl3A1 VAL 391 H 0.02 0.54 0.12 -0.55 8.24 8.37 1nl3A1 VAL 391 HA 0.01 0.09 0.75 -0.75 4.13 4.22 1nl3A1 VAL 391 HB 0.02 -0.06 0.03 -0.04 2.12 2.07 1nl3A1 VAL 391 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 1nl3A1 VAL 391 HG23 0.02 0.04 -0.12 -0.04 0.95 0.85 1nl3A1 SER 392 H 0.01 0.18 0.14 -0.55 8.46 8.25 1nl3A1 SER 392 HA 0.01 0.06 0.79 -0.75 4.49 4.60 1nl3A1 SER 392 HB2 0.00 -0.02 0.20 -0.04 3.95 4.09 1nl3A1 SER 392 HB3 0.00 0.09 -0.02 -0.04 3.93 3.96 1nl3A1 ILE 393 H 0.01 0.39 0.21 -0.55 8.25 8.31 1nl3A1 ILE 393 HA 0.02 0.08 0.53 -0.75 4.18 4.05 1nl3A1 ILE 393 HB 0.02 -0.04 0.06 -0.04 1.89 1.89 1nl3A1 ILE 393 HG12 0.02 -0.04 -0.08 -0.04 1.49 1.35 1nl3A1 ILE 393 HG13 0.03 -0.07 -0.05 -0.04 1.21 1.08 1nl3A1 ILE 393 HG23 0.03 0.08 -0.06 -0.04 0.93 0.93 1nl3A1 ILE 393 HD13 0.03 0.00 -0.25 -0.04 0.88 0.62 1nl3A1 PRO 394 HA 0.00 0.04 0.52 -0.51 4.44 4.50 1nl3A1 PRO 394 HB2 -0.00 0.15 -0.01 -0.04 2.28 2.37 1nl3A1 PRO 394 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1nl3A1 PRO 394 HG2 0.01 0.00 0.05 -0.04 2.03 2.05 1nl3A1 PRO 394 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 1nl3A1 PRO 394 HD2 0.02 0.01 0.23 -0.04 3.68 3.89 1nl3A1 PRO 394 HD3 0.01 0.19 0.23 -0.04 3.65 4.05 1nl3A1 THR 395 H -0.01 0.09 0.12 -0.55 8.28 7.93 1nl3A1 THR 395 HA -0.00 0.05 0.52 -0.75 4.39 4.21 1nl3A1 THR 395 HB -0.02 -0.09 0.13 -0.04 4.32 4.30 1nl3A1 THR 395 HG23 0.00 -0.02 0.05 -0.04 1.22 1.21 1nl3A1 ASN 396 H -0.05 0.05 0.14 -0.55 8.53 8.12 1nl3A1 ASN 396 HA -0.12 0.01 0.46 -0.75 4.76 4.35 1nl3A1 ASN 396 HB2 -0.19 -0.05 0.18 -0.04 2.88 2.78 1nl3A1 ASN 396 HB3 -0.24 -0.04 0.16 -0.04 2.79 2.63 1nl3A1 ASN 396 HD21 -2.02 0.03 0.02 -0.04 7.03 5.01 1nl3A1 ASN 396 HD22 -1.23 0.02 0.03 -0.04 7.74 6.52 1nl3A1 MET 397 H -0.10 -0.01 -0.01 -0.55 8.47 7.80 1nl3A1 MET 397 HA -0.07 0.23 0.77 -0.75 4.52 4.68 1nl3A1 MET 397 HB2 -0.05 -0.07 -0.31 -0.04 2.15 1.68 1nl3A1 MET 397 HB3 -0.05 0.12 -0.00 -0.04 2.03 2.05 1nl3A1 MET 397 HG2 -0.17 -0.24 -0.17 -0.04 2.63 2.01 1nl3A1 MET 397 HG3 -0.08 0.18 -0.24 -0.04 2.56 2.38 1nl3A1 MET 397 HE3 -0.03 0.02 0.01 -0.04 2.10 2.05 1nl3A1 PRO 398 HA -0.02 -0.03 0.51 -0.51 4.44 4.39 1nl3A1 PRO 398 HB2 -0.01 0.10 -0.10 -0.04 2.28 2.23 1nl3A1 PRO 398 HB3 -0.01 0.01 0.07 -0.04 2.02 2.04 1nl3A1 PRO 398 HG2 -0.02 0.06 0.07 -0.04 2.03 2.11 1nl3A1 PRO 398 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 1nl3A1 PRO 398 HD2 -0.04 0.08 0.21 -0.04 3.68 3.89 1nl3A1 PRO 398 HD3 -0.03 0.15 0.11 -0.04 3.65 3.84 1nl3A1 MET 399 H -0.01 0.06 0.16 -0.55 8.47 8.14 1nl3A1 MET 399 HA -0.00 0.07 0.46 -0.75 4.52 4.29 1nl3A1 MET 399 HB2 -0.00 -0.06 0.15 -0.04 2.15 2.20 1nl3A1 MET 399 HB3 0.00 -0.00 0.16 -0.04 2.03 2.15 1nl3A1 MET 399 HG2 0.01 0.13 0.06 -0.04 2.63 2.78 1nl3A1 MET 399 HG3 0.01 -0.07 0.02 -0.04 2.56 2.48 1nl3A1 MET 399 HE3 0.01 -0.02 -0.03 -0.04 2.10 2.01 1nl3A1 ILE 400 H 0.01 0.23 0.13 -0.55 8.25 8.06 1nl3A1 ILE 400 HA 0.01 0.21 0.96 -0.75 4.18 4.61 1nl3A1 ILE 400 HB 0.01 -0.05 0.12 -0.04 1.89 1.93 1nl3A1 ILE 400 HG12 0.01 0.27 -0.08 -0.04 1.49 1.65 1nl3A1 ILE 400 HG13 0.01 -0.02 -0.23 -0.04 1.21 0.92 1nl3A1 ILE 400 HG23 -0.00 0.03 -0.24 -0.04 0.93 0.68 1nl3A1 ILE 400 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.77 1nl3A1 ARG 401 H 0.02 -0.03 -0.03 -0.55 8.46 7.87 1nl3A1 ARG 401 HA 0.03 0.14 0.41 -0.75 4.34 4.17 1nl3A1 ARG 401 HB2 0.03 0.03 -0.07 -0.04 1.90 1.85 1nl3A1 ARG 401 HB3 0.03 -0.08 -0.13 -0.04 1.80 1.58 1nl3A1 ARG 401 HG2 0.05 0.05 -0.52 -0.04 1.67 1.20 1nl3A1 ARG 401 HG3 0.04 -0.05 -0.40 -0.04 1.67 1.22 1nl3A1 ARG 401 HD2 0.05 -0.11 -0.34 -0.04 3.22 2.78 1nl3A1 ARG 401 HD3 0.03 0.23 -0.23 -0.04 3.22 3.22 1nl3A1 GLU 402 H 0.05 0.80 0.37 -0.55 8.60 9.28 1nl3A1 GLU 402 HA 0.03 0.11 0.84 -0.75 4.29 4.52 1nl3A1 GLU 402 HB2 0.05 0.13 0.39 -0.04 2.09 2.62 1nl3A1 GLU 402 HB3 0.05 -0.09 0.10 -0.04 1.99 2.01 1nl3A1 GLU 402 HG2 0.02 0.08 0.01 -0.04 2.34 2.41 1nl3A1 GLU 402 HG3 0.03 0.05 0.10 -0.04 2.34 2.47 1nl3A1 ASP 403 H 0.04 0.23 0.07 -0.55 8.40 8.19 1nl3A1 ASP 403 HA 0.07 0.08 0.82 -0.75 4.63 4.84 1nl3A1 ASP 403 HB2 0.03 -0.00 0.14 -0.04 2.71 2.84 1nl3A1 ASP 403 HB3 0.05 -0.02 -0.00 -0.04 2.70 2.69 1nl3A1 GLN 404 H 0.08 0.78 0.44 -0.55 8.47 9.22 1nl3A1 GLN 404 HA 0.04 0.00 0.36 -0.75 4.36 4.01 1nl3A1 GLN 404 HB2 0.07 -0.03 0.12 -0.04 2.15 2.27 1nl3A1 GLN 404 HB3 0.04 -0.06 0.12 -0.04 2.02 2.08 1nl3A1 GLN 404 HG2 0.09 0.12 0.13 -0.04 2.40 2.71 1nl3A1 GLN 404 HG3 0.13 -0.02 0.00 -0.04 2.39 2.46 1nl3A1 GLN 404 HE21 0.04 -0.01 -0.00 -0.04 6.97 6.95 1nl3A1 GLN 404 HE22 0.07 0.01 -0.01 -0.04 7.69 7.72 1nl3A1 SER 405 H 0.01 0.09 0.17 -0.55 8.46 8.19 1nl3A1 SER 405 HA -0.00 0.06 0.48 -0.75 4.49 4.28 1nl3A1 SER 405 HB2 -0.03 0.03 0.07 -0.04 3.95 3.98 1nl3A1 SER 405 HB3 -0.02 -0.01 0.10 -0.04 3.93 3.97 1nl3A1 ASP 406 H -0.03 0.02 0.15 -0.55 8.40 7.99 1nl3A1 ASP 406 HA 0.01 0.18 0.44 -0.75 4.63 4.51 1nl3A1 ASP 406 HB2 -0.04 -0.05 0.06 -0.04 2.71 2.64 1nl3A1 ASP 406 HB3 -0.02 -0.00 -0.12 -0.04 2.70 2.52 1nl3A1 LEU 407 H -0.14 0.53 0.37 -0.55 8.37 8.60 1nl3A1 LEU 407 HA -0.16 0.16 0.86 -0.75 4.35 4.46 1nl3A1 LEU 407 HB2 -0.44 -0.02 0.24 -0.04 1.64 1.38 1nl3A1 LEU 407 HB3 -0.14 -0.02 0.02 -0.04 1.64 1.46 1nl3A1 LEU 407 HG -0.21 0.09 -0.03 -0.04 1.64 1.45 1nl3A1 LEU 407 HD13 -0.26 0.00 -0.02 -0.04 0.93 0.61 1nl3A1 LEU 407 HD23 -0.10 0.01 0.02 -0.04 0.89 0.78 1nl3A1 ILE 408 H -0.20 0.29 0.07 -0.55 8.25 7.87 1nl3A1 ILE 408 HA 0.00 0.19 0.95 -0.75 4.18 4.57 1nl3A1 ILE 408 HB -0.09 0.11 0.10 -0.04 1.89 1.97 1nl3A1 ILE 408 HG12 -0.03 -0.08 -0.18 -0.04 1.49 1.17 1nl3A1 ILE 408 HG13 -0.05 -0.06 -0.55 -0.04 1.21 0.51 1nl3A1 ILE 408 HG23 -0.02 -0.03 -0.27 -0.04 0.93 0.58 1nl3A1 ILE 408 HD13 -0.06 0.03 -0.08 -0.04 0.88 0.73 1nl3A1 TYR 409 H 0.17 0.60 0.33 -0.55 8.29 8.85 1nl3A1 TYR 409 HA 0.01 0.29 0.89 -0.75 4.56 5.00 1nl3A1 TYR 409 HB2 0.01 0.01 0.16 -0.04 3.06 3.19 1nl3A1 TYR 409 HB3 0.01 -0.08 0.09 -0.04 2.98 2.97 1nl3A1 TYR 409 HD2 0.05 0.14 -0.08 -0.04 7.15 7.22 1nl3A1 TYR 409 HE2 0.11 0.12 -0.12 -0.04 6.85 6.92 1nl3A1 LYS 410 H 0.12 0.44 0.19 -0.55 8.42 8.62 1nl3A1 LYS 410 HA 0.03 0.03 0.47 -0.75 4.32 4.10 1nl3A1 LYS 410 HB2 0.04 0.17 0.10 -0.04 1.87 2.14 1nl3A1 LYS 410 HB3 0.06 -0.03 0.09 -0.04 1.79 1.87 1nl3A1 LYS 410 HG2 0.03 -0.04 -0.04 -0.04 1.46 1.36 1nl3A1 LYS 410 HG3 0.02 -0.07 0.07 -0.04 1.46 1.44 1nl3A1 LYS 410 HD2 0.01 -0.09 -0.14 -0.04 1.69 1.43 1nl3A1 LYS 410 HD3 0.02 0.08 -0.14 -0.04 1.68 1.60 1nl3A1 LYS 410 HE2 0.03 0.25 -0.38 -0.04 2.99 2.85 1nl3A1 LYS 410 HE3 0.03 -0.17 -0.10 -0.04 2.99 2.71 1nl3A1 THR 411 H 0.11 0.22 -0.07 -0.55 8.28 7.99 1nl3A1 THR 411 HA 0.03 0.24 0.88 -0.75 4.39 4.79 1nl3A1 THR 411 HB 0.02 -0.01 0.10 -0.04 4.32 4.39 1nl3A1 THR 411 HG23 0.04 0.07 -0.16 -0.04 1.22 1.13 1nl3A1 GLU 412 H 0.00 0.25 0.10 -0.55 8.60 8.40 1nl3A1 GLU 412 HA -0.10 0.08 0.41 -0.75 4.29 3.93 1nl3A1 GLU 412 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 1nl3A1 GLU 412 HB3 0.01 0.09 -0.05 -0.04 1.99 1.99 1nl3A1 GLU 412 HG2 -0.06 0.03 -0.03 -0.04 2.34 2.24 1nl3A1 GLU 412 HG3 -0.06 -0.11 -0.16 -0.04 2.34 1.97 1nl3A1 GLU 413 H 0.01 0.09 -0.09 -0.55 8.60 8.07 1nl3A1 GLU 413 HA 0.08 0.12 0.36 -0.75 4.29 4.09 1nl3A1 GLU 413 HB2 0.02 -0.08 0.08 -0.04 2.09 2.06 1nl3A1 GLU 413 HB3 0.03 0.09 -0.07 -0.04 1.99 2.00 1nl3A1 GLU 413 HG2 0.04 0.02 0.03 -0.04 2.34 2.39 1nl3A1 GLU 413 HG3 0.01 0.00 0.02 -0.04 2.34 2.34 1nl3A1 ALA 414 H 0.00 0.02 -0.38 -0.55 8.40 7.50 1nl3A1 ALA 414 HA -0.04 0.09 0.19 -0.75 4.34 3.82 1nl3A1 ALA 414 HB3 0.04 0.00 -0.08 -0.04 1.41 1.33 1nl3A1 LYS 415 H -0.13 0.32 -0.12 -0.55 8.42 7.93 1nl3A1 LYS 415 HA -0.80 0.08 0.42 -0.75 4.32 3.26 1nl3A1 LYS 415 HB2 0.01 0.02 0.01 -0.04 1.87 1.88 1nl3A1 LYS 415 HB3 -0.24 -0.01 0.07 -0.04 1.79 1.57 1nl3A1 LYS 415 HG2 -0.30 0.01 -0.38 -0.04 1.46 0.75 1nl3A1 LYS 415 HG3 0.10 -0.01 -0.16 -0.04 1.46 1.35 1nl3A1 LYS 415 HD2 -0.07 0.50 -0.17 -0.04 1.69 1.90 1nl3A1 LYS 415 HD3 -0.03 -0.24 -0.61 -0.04 1.68 0.76 1nl3A1 LYS 415 HE2 -0.37 -0.13 -0.06 -0.04 2.99 2.38 1nl3A1 LYS 415 HE3 -1.15 0.02 -0.05 -0.04 2.99 1.77 1nl3A1 TYR 416 H -0.10 0.43 -0.25 -0.55 8.29 7.82 1nl3A1 TYR 416 HA -0.08 0.02 0.31 -0.75 4.56 4.06 1nl3A1 TYR 416 HB2 0.07 0.12 0.11 -0.04 3.06 3.32 1nl3A1 TYR 416 HB3 0.05 0.00 -0.02 -0.04 2.98 2.98 1nl3A1 TYR 416 HD2 -0.01 0.02 -0.04 -0.04 7.15 7.08 1nl3A1 TYR 416 HE2 -0.03 -0.03 -0.03 -0.04 6.85 6.71 1nl3A1 ILE 417 H 0.01 0.36 -0.11 -0.55 8.25 7.96 1nl3A1 ILE 417 HA 0.00 0.06 0.51 -0.75 4.18 3.99 1nl3A1 ILE 417 HB 0.01 0.02 0.07 -0.04 1.89 1.95 1nl3A1 ILE 417 HG12 -0.05 0.06 0.02 -0.04 1.49 1.49 1nl3A1 ILE 417 HG13 -0.01 0.03 -0.28 -0.04 1.21 0.90 1nl3A1 ILE 417 HG23 0.03 0.04 0.00 -0.04 0.93 0.95 1nl3A1 ILE 417 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 1nl3A1 ALA 418 H -0.19 0.51 -0.13 -0.55 8.40 8.05 1nl3A1 ALA 418 HA -0.02 0.03 0.44 -0.75 4.34 4.04 1nl3A1 ALA 418 HB3 -0.11 0.03 0.09 -0.04 1.41 1.38 1nl3A1 VAL 419 H -0.25 0.54 -0.08 -0.55 8.24 7.90 1nl3A1 VAL 419 HA -0.73 0.02 0.38 -0.75 4.13 3.05 1nl3A1 VAL 419 HB -0.02 0.09 0.16 -0.04 2.12 2.32 1nl3A1 VAL 419 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.73 1nl3A1 VAL 419 HG23 -0.34 0.04 0.00 -0.04 0.95 0.61 1nl3A1 VAL 420 H -0.02 0.62 -0.07 -0.55 8.24 8.22 1nl3A1 VAL 420 HA 0.20 0.01 0.31 -0.75 4.13 3.90 1nl3A1 VAL 420 HB 0.02 0.05 0.11 -0.04 2.12 2.25 1nl3A1 VAL 420 HG13 0.13 0.01 -0.15 -0.04 0.97 0.92 1nl3A1 VAL 420 HG23 -0.04 0.06 -0.01 -0.04 0.95 0.91 1nl3A1 ASP 421 H -0.01 0.63 -0.10 -0.55 8.40 8.37 1nl3A1 ASP 421 HA 0.01 0.02 0.41 -0.75 4.63 4.31 1nl3A1 ASP 421 HB2 0.01 0.14 0.18 -0.04 2.71 2.99 1nl3A1 ASP 421 HB3 0.03 -0.03 -0.04 -0.04 2.70 2.61 1nl3A1 ASP 422 H -0.02 0.40 -0.40 -0.55 8.40 7.83 1nl3A1 ASP 422 HA 0.03 0.03 0.52 -0.75 4.63 4.45 1nl3A1 ASP 422 HB2 0.06 0.08 0.11 -0.04 2.71 2.91 1nl3A1 ASP 422 HB3 0.00 0.09 0.15 -0.04 2.70 2.91 1nl3A1 VAL 423 H 0.02 0.62 0.08 -0.55 8.24 8.40 1nl3A1 VAL 423 HA 0.02 0.04 0.38 -0.75 4.13 3.81 1nl3A1 VAL 423 HB -0.07 0.06 0.10 -0.04 2.12 2.17 1nl3A1 VAL 423 HG13 -0.64 -0.00 -0.07 -0.04 0.97 0.22 1nl3A1 VAL 423 HG23 0.12 0.02 -0.02 -0.04 0.95 1.04 1nl3A1 ALA 424 H -0.02 0.48 -0.40 -0.55 8.40 7.92 1nl3A1 ALA 424 HA -0.01 0.05 0.41 -0.75 4.34 4.04 1nl3A1 ALA 424 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 1nl3A1 GLU 425 H 0.00 0.53 0.00 -0.55 8.60 8.59 1nl3A1 GLU 425 HA -0.00 -0.01 0.39 -0.75 4.29 3.91 1nl3A1 GLU 425 HB2 -0.01 0.14 0.24 -0.04 2.09 2.43 1nl3A1 GLU 425 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 1nl3A1 GLU 425 HG2 -0.00 -0.04 0.07 -0.04 2.34 2.32 1nl3A1 GLU 425 HG3 0.00 -0.03 0.09 -0.04 2.34 2.36 1nl3A1 ARG 426 H -0.01 0.37 -0.43 -0.55 8.46 7.84 1nl3A1 ARG 426 HA -0.05 0.05 0.52 -0.75 4.34 4.10 1nl3A1 ARG 426 HB2 -0.03 0.08 0.04 -0.04 1.90 1.95 1nl3A1 ARG 426 HB3 -0.02 0.13 -0.12 -0.04 1.80 1.75 1nl3A1 ARG 426 HG2 -0.20 0.03 -0.03 -0.04 1.67 1.44 1nl3A1 ARG 426 HG3 -0.17 -0.07 -0.09 -0.04 1.67 1.31 1nl3A1 ARG 426 HD2 -0.28 0.02 -0.16 -0.04 3.22 2.76 1nl3A1 ARG 426 HD3 -0.78 0.01 -0.11 -0.04 3.22 2.30 1nl3A1 TYR 427 H 0.10 0.49 -0.06 -0.55 8.29 8.26 1nl3A1 TYR 427 HA -0.05 0.14 0.51 -0.75 4.56 4.40 1nl3A1 TYR 427 HB2 -0.11 0.07 0.17 -0.04 3.06 3.14 1nl3A1 TYR 427 HB3 -0.08 0.08 0.22 -0.04 2.98 3.16 1nl3A1 TYR 427 HD2 -0.05 0.04 -0.01 -0.04 7.15 7.09 1nl3A1 TYR 427 HE2 -0.03 0.06 0.09 -0.04 6.85 6.93 1nl3A1 ALA 428 H 0.02 0.51 -0.08 -0.55 8.40 8.31 1nl3A1 ALA 428 HA -0.24 0.01 0.42 -0.75 4.34 3.78 1nl3A1 ALA 428 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1nl3A1 LYS 429 H -0.07 0.22 -0.53 -0.55 8.42 7.48 1nl3A1 LYS 429 HA -0.07 0.08 0.65 -0.75 4.32 4.23 1nl3A1 LYS 429 HB2 -0.05 0.07 0.17 -0.04 1.87 2.02 1nl3A1 LYS 429 HB3 -0.04 -0.03 0.20 -0.04 1.79 1.87 1nl3A1 LYS 429 HG2 -0.04 -0.04 -0.03 -0.04 1.46 1.30 1nl3A1 LYS 429 HG3 -0.04 0.13 0.06 -0.04 1.46 1.57 1nl3A1 LYS 429 HD2 -0.04 0.04 0.07 -0.04 1.69 1.72 1nl3A1 LYS 429 HD3 -0.03 -0.05 0.05 -0.04 1.68 1.61 1nl3A1 LYS 429 HE2 -0.03 -0.06 0.01 -0.04 2.99 2.87 1nl3A1 LYS 429 HE3 -0.03 0.03 0.01 -0.04 2.99 2.95 1nl3A1 GLY 430 H -0.13 0.49 -0.46 -0.55 8.43 7.79 1nl3A1 GLY 430 HA2 -0.10 -0.02 0.37 -0.51 4.01 3.74 1nl3A1 GLY 430 HA3 -0.05 0.08 0.72 -0.51 4.01 4.25 1nl3A1 GLN 431 H -0.02 0.15 -0.31 -0.55 8.47 7.74 1nl3A1 GLN 431 HA 0.02 -0.03 0.23 -0.75 4.36 3.83 1nl3A1 GLN 431 HB2 -0.02 0.04 0.08 -0.04 2.15 2.20 1nl3A1 GLN 431 HB3 -0.00 -0.09 -0.03 -0.04 2.02 1.85 1nl3A1 GLN 431 HG2 0.06 0.06 -0.16 -0.04 2.40 2.32 1nl3A1 GLN 431 HG3 0.02 -0.07 -0.24 -0.04 2.39 2.06 1nl3A1 GLN 431 HE21 0.01 -0.18 -0.11 -0.04 6.97 6.65 1nl3A1 GLN 431 HE22 0.06 0.44 -0.45 -0.04 7.69 7.69 1nl3A1 PRO 432 HA 0.06 0.29 0.54 -0.51 4.44 4.82 1nl3A1 PRO 432 HB2 0.05 -0.17 -0.02 -0.04 2.28 2.09 1nl3A1 PRO 432 HB3 0.04 0.27 0.20 -0.04 2.02 2.50 1nl3A1 PRO 432 HG2 0.04 -0.13 -0.09 -0.04 2.03 1.81 1nl3A1 PRO 432 HG3 0.03 0.14 -0.24 -0.04 2.03 1.92 1nl3A1 PRO 432 HD2 0.05 0.19 -0.06 -0.04 3.68 3.82 1nl3A1 PRO 432 HD3 0.03 0.06 0.08 -0.04 3.65 3.78 1nl3A1 VAL 433 H 0.06 0.59 0.17 -0.55 8.24 8.50 1nl3A1 VAL 433 HA 0.12 0.30 1.16 -0.75 4.13 4.95 1nl3A1 VAL 433 HB 0.04 -0.07 0.14 -0.04 2.12 2.19 1nl3A1 VAL 433 HG13 0.11 -0.05 -0.17 -0.04 0.97 0.82 1nl3A1 VAL 433 HG23 0.19 0.07 -0.17 -0.04 0.95 1.01 1nl3A1 LEU 434 H -0.01 0.70 0.35 -0.55 8.37 8.86 1nl3A1 LEU 434 HA 0.01 0.20 0.96 -0.75 4.35 4.76 1nl3A1 LEU 434 HB2 -0.01 0.03 0.00 -0.04 1.64 1.63 1nl3A1 LEU 434 HB3 -0.04 -0.10 0.13 -0.04 1.64 1.59 1nl3A1 LEU 434 HG -0.00 -0.00 -0.06 -0.04 1.64 1.54 1nl3A1 LEU 434 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.75 1nl3A1 LEU 434 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1nl3A1 ILE 435 H 0.03 0.81 0.38 -0.55 8.25 8.92 1nl3A1 ILE 435 HA -0.05 0.40 1.14 -0.75 4.18 4.91 1nl3A1 ILE 435 HB 0.09 -0.08 0.13 -0.04 1.89 1.98 1nl3A1 ILE 435 HG12 0.20 -0.01 -0.07 -0.04 1.49 1.56 1nl3A1 ILE 435 HG13 0.04 0.05 -0.19 -0.04 1.21 1.06 1nl3A1 ILE 435 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1nl3A1 ILE 435 HD13 0.12 0.03 -0.14 -0.04 0.88 0.85 1nl3A1 GLY 436 H -0.09 0.56 0.40 -0.55 8.43 8.75 1nl3A1 GLY 436 HA2 0.02 0.31 0.97 -0.51 4.01 4.80 1nl3A1 GLY 436 HA3 0.01 -0.02 0.42 -0.51 4.01 3.91 1nl3A1 THR 437 H 0.04 0.44 0.21 -0.55 8.28 8.42 1nl3A1 THR 437 HA 0.03 0.12 0.66 -0.75 4.39 4.45 1nl3A1 THR 437 HB 0.04 -0.31 0.15 -0.04 4.32 4.15 1nl3A1 THR 437 HG23 0.01 0.06 -0.31 -0.04 1.22 0.93 1nl3A1 THR 438 H 0.03 0.07 0.19 -0.55 8.28 8.02 1nl3A1 THR 438 HA 0.06 0.16 0.70 -0.75 4.39 4.55 1nl3A1 THR 438 HB -0.00 -0.05 0.04 -0.04 4.32 4.27 1nl3A1 THR 438 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 1nl3A1 SER 439 H 0.03 0.08 0.16 -0.55 8.46 8.17 1nl3A1 SER 439 HA 0.02 0.26 0.55 -0.75 4.49 4.57 1nl3A1 SER 439 HB2 0.01 0.13 0.19 -0.04 3.95 4.24 1nl3A1 SER 439 HB3 0.02 0.07 -0.15 -0.04 3.93 3.83 1nl3A1 VAL 440 H 0.01 0.25 0.17 -0.55 8.24 8.12 1nl3A1 VAL 440 HA 0.00 0.15 0.55 -0.75 4.13 4.08 1nl3A1 VAL 440 HB -0.00 0.02 0.14 -0.04 2.12 2.24 1nl3A1 VAL 440 HG13 -0.00 0.03 -0.04 -0.04 0.97 0.91 1nl3A1 VAL 440 HG23 -0.00 0.03 0.04 -0.04 0.95 0.97 1nl3A1 GLU 441 H -0.00 0.10 0.04 -0.55 8.60 8.19 1nl3A1 GLU 441 HA -0.00 0.17 0.41 -0.75 4.29 4.10 1nl3A1 GLU 441 HB2 -0.01 -0.09 0.12 -0.04 2.09 2.07 1nl3A1 GLU 441 HB3 -0.02 0.09 -0.11 -0.04 1.99 1.91 1nl3A1 GLU 441 HG2 -0.01 0.08 0.04 -0.04 2.34 2.40 1nl3A1 GLU 441 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 1nl3A1 ARG 442 H -0.00 0.02 -0.23 -0.55 8.46 7.69 1nl3A1 ARG 442 HA -0.03 0.15 0.47 -0.75 4.34 4.17 1nl3A1 ARG 442 HB2 0.03 -0.15 0.05 -0.04 1.90 1.79 1nl3A1 ARG 442 HB3 0.05 0.10 -0.06 -0.04 1.80 1.84 1nl3A1 ARG 442 HG2 0.07 -0.06 0.02 -0.04 1.67 1.65 1nl3A1 ARG 442 HG3 0.21 0.09 0.01 -0.04 1.67 1.95 1nl3A1 ARG 442 HD2 -0.02 -0.12 -0.11 -0.04 3.22 2.94 1nl3A1 ARG 442 HD3 0.02 0.04 -0.02 -0.04 3.22 3.21 1nl3A1 SER 443 H -0.02 0.16 -0.40 -0.55 8.46 7.65 1nl3A1 SER 443 HA -0.08 0.08 0.35 -0.75 4.49 4.09 1nl3A1 SER 443 HB2 -0.01 0.04 0.24 -0.04 3.95 4.18 1nl3A1 SER 443 HB3 -0.02 0.06 -0.04 -0.04 3.93 3.89 1nl3A1 GLU 444 H -0.03 0.47 -0.16 -0.55 8.60 8.34 1nl3A1 GLU 444 HA -0.04 0.05 0.39 -0.75 4.29 3.93 1nl3A1 GLU 444 HB2 -0.01 0.07 0.18 -0.04 2.09 2.29 1nl3A1 GLU 444 HB3 -0.00 0.06 -0.00 -0.04 1.99 2.00 1nl3A1 GLU 444 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 1nl3A1 GLU 444 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 1nl3A1 TYR 445 H 0.01 0.54 -0.11 -0.55 8.29 8.18 1nl3A1 TYR 445 HA -0.15 0.04 0.46 -0.75 4.56 4.15 1nl3A1 TYR 445 HB2 -0.15 0.01 0.12 -0.04 3.06 3.00 1nl3A1 TYR 445 HB3 -0.29 0.01 0.19 -0.04 2.98 2.86 1nl3A1 TYR 445 HD2 -0.45 0.01 -0.02 -0.04 7.15 6.64 1nl3A1 TYR 445 HE2 -0.20 0.01 -0.05 -0.04 6.85 6.57 1nl3A1 LEU 446 H -0.29 0.50 -0.29 -0.55 8.37 7.74 1nl3A1 LEU 446 HA -0.80 0.01 0.35 -0.75 4.35 3.15 1nl3A1 LEU 446 HB2 -0.41 0.09 0.10 -0.04 1.64 1.37 1nl3A1 LEU 446 HB3 -0.63 0.06 -0.07 -0.04 1.64 0.97 1nl3A1 LEU 446 HG -1.05 0.04 -0.02 -0.04 1.64 0.57 1nl3A1 LEU 446 HD13 -0.52 -0.01 -0.04 -0.04 0.93 0.32 1nl3A1 LEU 446 HD23 -0.14 -0.01 -0.09 -0.04 0.89 0.60 1nl3A1 SER 447 H -0.30 0.28 -0.35 -0.55 8.46 7.55 1nl3A1 SER 447 HA -0.45 0.07 0.42 -0.75 4.49 3.77 1nl3A1 SER 447 HB2 -0.02 0.01 0.11 -0.04 3.95 4.01 1nl3A1 SER 447 HB3 -0.03 0.09 0.13 -0.04 3.93 4.09 1nl3A1 ARG 448 H -0.22 0.47 -0.11 -0.55 8.46 8.04 1nl3A1 ARG 448 HA -0.06 0.02 0.38 -0.75 4.34 3.92 1nl3A1 ARG 448 HB2 -0.22 0.13 0.20 -0.04 1.90 1.98 1nl3A1 ARG 448 HB3 -0.12 -0.02 -0.00 -0.04 1.80 1.62 1nl3A1 ARG 448 HG2 -0.04 -0.01 0.02 -0.04 1.67 1.60 1nl3A1 ARG 448 HG3 -0.06 0.05 0.05 -0.04 1.67 1.68 1nl3A1 ARG 448 HD2 -0.03 -0.00 0.00 -0.04 3.22 3.15 1nl3A1 ARG 448 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1nl3A1 GLN 449 H -0.50 0.48 -0.03 -0.55 8.47 7.87 1nl3A1 GLN 449 HA -0.21 0.00 0.37 -0.75 4.36 3.77 1nl3A1 GLN 449 HB2 -0.69 0.04 0.09 -0.04 2.15 1.55 1nl3A1 GLN 449 HB3 -0.35 0.07 -0.10 -0.04 2.02 1.60 1nl3A1 GLN 449 HG2 -0.42 -0.07 -0.07 -0.04 2.40 1.80 1nl3A1 GLN 449 HG3 -0.17 0.03 -0.04 -0.04 2.39 2.16 1nl3A1 GLN 449 HE21 -0.26 -0.03 -0.04 -0.04 6.97 6.60 1nl3A1 GLN 449 HE22 -1.37 0.02 -0.03 -0.04 7.69 6.27 1nl3A1 PHE 450 H -0.33 0.40 -0.45 -0.55 8.34 7.41 1nl3A1 PHE 450 HA -0.16 0.03 0.40 -0.75 4.62 4.14 1nl3A1 PHE 450 HB2 -0.60 0.13 0.19 -0.04 3.15 2.83 1nl3A1 PHE 450 HB3 -0.27 0.14 -0.01 -0.04 3.06 2.89 1nl3A1 PHE 450 HD2 -0.62 -0.05 -0.13 -0.04 7.28 6.44 1nl3A1 PHE 450 HE2 -0.17 -0.08 -0.12 -0.04 7.38 6.97 1nl3A1 PHE 450 HZ -0.12 -0.06 -0.10 -0.04 7.32 7.00 1nl3A1 THR 451 H 0.08 0.53 0.02 -0.55 8.28 8.36 1nl3A1 THR 451 HA 0.09 0.04 0.39 -0.75 4.39 4.15 1nl3A1 THR 451 HB 0.04 0.04 0.23 -0.04 4.32 4.59 1nl3A1 THR 451 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.05 1nl3A1 LYS 452 H -0.02 0.75 0.04 -0.55 8.42 8.65 1nl3A1 LYS 452 HA -0.01 -0.05 0.41 -0.75 4.32 3.92 1nl3A1 LYS 452 HB2 -0.04 0.18 0.02 -0.04 1.87 1.99 1nl3A1 LYS 452 HB3 -0.02 -0.06 0.04 -0.04 1.79 1.71 1nl3A1 LYS 452 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.36 1nl3A1 LYS 452 HG3 -0.07 -0.08 -0.17 -0.04 1.46 1.10 1nl3A1 LYS 452 HD2 -0.03 -0.07 -0.03 -0.04 1.69 1.52 1nl3A1 LYS 452 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 1nl3A1 LYS 452 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.89 1nl3A1 LYS 452 HE3 -0.01 0.04 0.04 -0.04 2.99 3.01 1nl3A1 ARG 453 H 0.02 0.26 -1.20 -0.55 8.46 6.99 1nl3A1 ARG 453 HA 0.01 0.12 0.89 -0.75 4.34 4.61 1nl3A1 ARG 453 HB2 0.03 0.22 0.06 -0.04 1.90 2.16 1nl3A1 ARG 453 HB3 0.01 -0.05 0.08 -0.04 1.80 1.80 1nl3A1 ARG 453 HG2 0.01 0.05 -0.06 -0.04 1.67 1.62 1nl3A1 ARG 453 HG3 0.01 -0.05 -0.09 -0.04 1.67 1.50 1nl3A1 ARG 453 HD2 0.01 0.02 0.02 -0.04 3.22 3.24 1nl3A1 ARG 453 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 1nl3A1 ARG 454 H 0.01 0.47 0.09 -0.55 8.46 8.49 1nl3A1 ARG 454 HA 0.01 -0.02 0.30 -0.75 4.34 3.87 1nl3A1 ARG 454 HB2 0.02 -0.02 -0.48 -0.04 1.90 1.38 1nl3A1 ARG 454 HB3 0.04 0.03 0.18 -0.04 1.80 2.01 1nl3A1 ARG 454 HG2 0.03 -0.04 0.03 -0.04 1.67 1.65 1nl3A1 ARG 454 HG3 0.02 -0.02 0.07 -0.04 1.67 1.69 1nl3A1 ARG 454 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 1nl3A1 ARG 454 HD3 0.01 0.05 -0.08 -0.04 3.22 3.16 1nl3A1 ILE 455 H -0.05 0.34 -0.24 -0.55 8.25 7.76 1nl3A1 ILE 455 HA -0.52 0.21 0.75 -0.75 4.18 3.87 1nl3A1 ILE 455 HB -0.35 -0.15 0.04 -0.04 1.89 1.39 1nl3A1 ILE 455 HG12 -0.14 0.05 -0.07 -0.04 1.49 1.29 1nl3A1 ILE 455 HG13 -0.10 0.08 -0.26 -0.04 1.21 0.89 1nl3A1 ILE 455 HG23 -0.83 0.02 -0.12 -0.04 0.93 -0.04 1nl3A1 ILE 455 HD13 -0.19 -0.04 -0.09 -0.04 0.88 0.52 1nl3A1 PRO 456 HA -0.10 -0.04 0.57 -0.51 4.44 4.35 1nl3A1 PRO 456 HB2 -0.06 0.02 0.00 -0.04 2.28 2.20 1nl3A1 PRO 456 HB3 -0.06 -0.04 0.07 -0.04 2.02 1.96 1nl3A1 PRO 456 HG2 -0.04 0.10 0.13 -0.04 2.03 2.18 1nl3A1 PRO 456 HG3 0.04 0.00 0.08 -0.04 2.03 2.12 1nl3A1 PRO 456 HD2 -0.79 0.12 0.27 -0.04 3.68 3.24 1nl3A1 PRO 456 HD3 -0.09 0.30 0.13 -0.04 3.65 3.94 1nl3A1 HIS 457 H -0.37 0.13 0.22 -0.55 8.41 7.85 1nl3A1 HIS 457 HA -0.08 0.30 0.89 -0.75 4.63 4.99 1nl3A1 HIS 457 HB2 0.04 -0.12 -0.06 -0.04 3.26 3.08 1nl3A1 HIS 457 HB3 -0.17 0.13 -0.35 -0.04 3.20 2.77 1nl3A1 HIS 457 HD2 0.09 -0.09 -0.43 -0.04 6.97 6.50 1nl3A1 HIS 457 HE1 0.05 0.03 0.04 -0.04 7.75 7.83 1nl3A1 ASN 458 H 0.16 0.37 0.23 -0.55 8.53 8.74 1nl3A1 ASN 458 HA -0.04 0.14 0.78 -0.75 4.76 4.89 1nl3A1 ASN 458 HB2 0.03 0.11 0.12 -0.04 2.88 3.10 1nl3A1 ASN 458 HB3 0.02 -0.10 -0.08 -0.04 2.79 2.59 1nl3A1 ASN 458 HD21 -0.04 0.01 0.05 -0.04 7.03 7.01 1nl3A1 ASN 458 HD22 -0.03 -0.12 0.18 -0.04 7.74 7.72 1nl3A1 VAL 459 H 0.04 0.24 0.16 -0.55 8.24 8.13 1nl3A1 VAL 459 HA 0.08 0.32 1.07 -0.75 4.13 4.84 1nl3A1 VAL 459 HB 0.05 -0.05 0.09 -0.04 2.12 2.17 1nl3A1 VAL 459 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.77 1nl3A1 VAL 459 HG23 0.13 0.03 -0.12 -0.04 0.95 0.94 1nl3A1 LEU 460 H 0.04 0.78 0.29 -0.55 8.37 8.93 1nl3A1 LEU 460 HA 0.03 0.11 0.87 -0.75 4.35 4.61 1nl3A1 LEU 460 HB2 0.02 -0.17 -0.03 -0.04 1.64 1.42 1nl3A1 LEU 460 HB3 0.02 -0.03 0.09 -0.04 1.64 1.68 1nl3A1 LEU 460 HG 0.03 0.16 -0.08 -0.04 1.64 1.71 1nl3A1 LEU 460 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.69 1nl3A1 LEU 460 HD23 0.01 0.03 -0.16 -0.04 0.89 0.73 1nl3A1 ASN 461 H 0.01 0.13 0.11 -0.55 8.53 8.24 1nl3A1 ASN 461 HA 0.00 0.27 0.96 -0.75 4.76 5.24 1nl3A1 ASN 461 HB2 -0.01 0.00 0.09 -0.04 2.88 2.92 1nl3A1 ASN 461 HB3 -0.02 0.02 0.17 -0.04 2.79 2.91 1nl3A1 ASN 461 HD21 0.02 0.08 -0.12 -0.04 7.03 6.96 1nl3A1 ASN 461 HD22 0.03 0.03 -0.08 -0.04 7.74 7.68 1nl3A1 ALA 462 H -0.02 0.08 -0.18 -0.55 8.40 7.73 1nl3A1 ALA 462 HA 0.01 -0.07 0.23 -0.75 4.34 3.74 1nl3A1 ALA 462 HB3 0.02 0.10 0.14 -0.04 1.41 1.63 1nl3A1 LYS 463 H -0.20 -0.04 -0.30 -0.55 8.42 7.33 1nl3A1 LYS 463 HA -0.41 0.18 0.34 -0.75 4.32 3.68 1nl3A1 LYS 463 HB2 -0.34 -0.04 0.03 -0.04 1.87 1.47 1nl3A1 LYS 463 HB3 -1.37 0.02 0.01 -0.04 1.79 0.40 1nl3A1 LYS 463 HG2 -0.32 0.03 -0.01 -0.04 1.46 1.13 1nl3A1 LYS 463 HG3 -0.96 0.03 -0.03 -0.04 1.46 0.46 1nl3A1 LYS 463 HD2 -0.27 -0.02 -0.04 -0.04 1.69 1.31 1nl3A1 LYS 463 HD3 -0.18 0.03 -0.01 -0.04 1.68 1.48 1nl3A1 LYS 463 HE2 -0.26 -0.03 0.09 -0.04 2.99 2.74 1nl3A1 LYS 463 HE3 -0.14 0.04 0.02 -0.04 2.99 2.87 1nl3A1 TYR 464 H -0.21 0.04 -0.07 -0.55 8.29 7.50 1nl3A1 TYR 464 HA -0.19 0.23 0.90 -0.75 4.56 4.75 1nl3A1 TYR 464 HB2 -0.08 -0.03 0.17 -0.04 3.06 3.08 1nl3A1 TYR 464 HB3 -0.08 0.03 0.04 -0.04 2.98 2.93 1nl3A1 TYR 464 HD2 -0.06 -0.02 -0.01 -0.04 7.15 7.03 1nl3A1 TYR 464 HE2 -0.03 0.05 -0.02 -0.04 6.85 6.81 1nl3A1 HIS 465 H -0.17 0.27 0.13 -0.55 8.41 8.09 1nl3A1 HIS 465 HA -0.11 0.02 0.06 -0.75 4.63 3.85 1nl3A1 HIS 465 HB2 -0.05 -0.01 0.14 -0.04 3.26 3.30 1nl3A1 HIS 465 HB3 -0.09 0.03 -0.01 -0.04 3.20 3.08 1nl3A1 HIS 465 HD2 0.06 -0.04 0.08 -0.04 6.97 7.02 1nl3A1 HIS 465 HE1 0.00 0.03 0.00 -0.04 7.75 7.74 1nl3A1 GLU 466 H -0.18 0.12 -0.01 -0.55 8.60 7.98 1nl3A1 GLU 466 HA -0.86 0.11 0.39 -0.75 4.29 3.18 1nl3A1 GLU 466 HB2 -0.06 -0.04 0.09 -0.04 2.09 2.05 1nl3A1 GLU 466 HB3 -0.02 0.03 0.03 -0.04 1.99 1.99 1nl3A1 GLU 466 HG2 0.10 0.05 -0.10 -0.04 2.34 2.35 1nl3A1 GLU 466 HG3 0.24 0.00 0.03 -0.04 2.34 2.57 1nl3A1 GLN 467 H -0.03 0.07 -0.26 -0.55 8.47 7.70 1nl3A1 GLN 467 HA 0.03 0.23 0.65 -0.75 4.36 4.51 1nl3A1 GLN 467 HB2 0.00 0.08 0.03 -0.04 2.15 2.22 1nl3A1 GLN 467 HB3 -0.00 0.07 0.02 -0.04 2.02 2.07 1nl3A1 GLN 467 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.30 1nl3A1 GLN 467 HG3 0.06 0.01 0.08 -0.04 2.39 2.49 1nl3A1 GLN 467 HE21 -0.18 0.06 -0.01 -0.04 6.97 6.80 1nl3A1 GLN 467 HE22 -0.13 -0.00 -0.01 -0.04 7.69 7.50 1nl3A1 GLU 468 H -0.01 0.45 0.01 -0.55 8.60 8.50 1nl3A1 GLU 468 HA -0.00 0.11 0.52 -0.75 4.29 4.16 1nl3A1 GLU 468 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 1nl3A1 GLU 468 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 1nl3A1 GLU 468 HG2 0.03 0.10 0.10 -0.04 2.34 2.53 1nl3A1 GLU 468 HG3 0.04 0.17 0.12 -0.04 2.34 2.63 1nl3A1 ALA 469 H -0.09 0.51 -0.22 -0.55 8.40 8.04 1nl3A1 ALA 469 HA -0.12 0.02 0.44 -0.75 4.34 3.93 1nl3A1 ALA 469 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1nl3A1 THR 470 H 0.02 0.27 -0.32 -0.55 8.28 7.69 1nl3A1 THR 470 HA 0.07 0.02 0.38 -0.75 4.39 4.11 1nl3A1 THR 470 HB 0.08 0.17 0.22 -0.04 4.32 4.76 1nl3A1 THR 470 HG23 0.14 0.00 -0.12 -0.04 1.22 1.19 1nl3A1 ILE 471 H -0.02 0.33 -0.18 -0.55 8.25 7.83 1nl3A1 ILE 471 HA -0.00 0.11 0.40 -0.75 4.18 3.94 1nl3A1 ILE 471 HB -0.01 -0.02 0.08 -0.04 1.89 1.91 1nl3A1 ILE 471 HG12 0.00 0.05 -0.02 -0.04 1.49 1.48 1nl3A1 ILE 471 HG13 0.01 0.03 0.01 -0.04 1.21 1.22 1nl3A1 ILE 471 HG23 0.00 -0.00 -0.19 -0.04 0.93 0.70 1nl3A1 ILE 471 HD13 0.01 -0.05 -0.06 -0.04 0.88 0.74 1nl3A1 ILE 472 H -0.08 0.54 -0.12 -0.55 8.25 8.04 1nl3A1 ILE 472 HA -0.04 0.01 0.37 -0.75 4.18 3.76 1nl3A1 ILE 472 HB -0.13 0.04 0.18 -0.04 1.89 1.95 1nl3A1 ILE 472 HG12 -0.03 -0.02 -0.00 -0.04 1.49 1.40 1nl3A1 ILE 472 HG13 -0.03 -0.02 0.06 -0.04 1.21 1.18 1nl3A1 ILE 472 HG23 -0.10 -0.00 -0.29 -0.04 0.93 0.49 1nl3A1 ILE 472 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.81 1nl3A1 ALA 473 H -0.28 0.52 -0.29 -0.55 8.40 7.80 1nl3A1 ALA 473 HA -0.12 0.02 0.22 -0.75 4.34 3.71 1nl3A1 ALA 473 HB3 -0.34 0.01 0.11 -0.04 1.41 1.15 1nl3A1 VAL 474 H -0.03 0.44 -0.74 -0.55 8.24 7.36 1nl3A1 VAL 474 HA 0.03 0.08 0.92 -0.75 4.13 4.40 1nl3A1 VAL 474 HB 0.03 0.01 0.12 -0.04 2.12 2.24 1nl3A1 VAL 474 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.84 1nl3A1 VAL 474 HG23 0.02 0.04 -0.04 -0.04 0.95 0.92 1nl3A1 ALA 475 H -0.01 0.58 0.04 -0.55 8.40 8.46 1nl3A1 ALA 475 HA 0.02 0.08 0.33 -0.75 4.34 4.01 1nl3A1 ALA 475 HB3 0.00 -0.01 0.03 -0.04 1.41 1.40 1nl3A1 GLY 476 H 0.02 0.05 -0.50 -0.55 8.43 7.45 1nl3A1 GLY 476 HA2 0.03 0.19 0.57 -0.51 4.01 4.29 1nl3A1 GLY 476 HA3 0.02 -0.01 0.05 -0.51 4.01 3.57 1nl3A1 ARG 477 H 0.03 0.41 -0.41 -0.55 8.46 7.94 1nl3A1 ARG 477 HA 0.02 -0.04 0.60 -0.75 4.34 4.17 1nl3A1 ARG 477 HB2 0.03 0.15 0.01 -0.04 1.90 2.05 1nl3A1 ARG 477 HB3 0.02 0.04 0.06 -0.04 1.80 1.88 1nl3A1 ARG 477 HG2 0.03 -0.12 -0.32 -0.04 1.67 1.21 1nl3A1 ARG 477 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 1nl3A1 ARG 477 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 1nl3A1 ARG 477 HD3 0.02 0.06 0.03 -0.04 3.22 3.29 1nl3A1 ARG 478 H 0.02 0.05 0.12 -0.55 8.46 8.10 1nl3A1 ARG 478 HA 0.01 0.14 0.47 -0.75 4.34 4.21 1nl3A1 ARG 478 HB2 0.00 -0.09 0.18 -0.04 1.90 1.95 1nl3A1 ARG 478 HB3 -0.00 0.00 0.04 -0.04 1.80 1.80 1nl3A1 ARG 478 HG2 -0.02 0.12 0.10 -0.04 1.67 1.83 1nl3A1 ARG 478 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.56 1nl3A1 ARG 478 HD2 -0.04 0.05 0.00 -0.04 3.22 3.19 1nl3A1 ARG 478 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.16 1nl3A1 GLY 479 H 0.02 1.02 0.33 -0.55 8.43 9.26 1nl3A1 GLY 479 HA2 0.11 0.10 0.33 -0.51 4.01 4.04 1nl3A1 GLY 479 HA3 0.11 -0.03 0.40 -0.51 4.01 3.98 1nl3A1 GLY 480 H 0.06 0.35 -0.33 -0.55 8.43 7.97 1nl3A1 GLY 480 HA2 0.04 -0.07 0.39 -0.51 4.01 3.86 1nl3A1 GLY 480 HA3 0.04 0.19 0.35 -0.51 4.01 4.08 1nl3A1 VAL 481 H 0.01 0.21 0.29 -0.55 8.24 8.20 1nl3A1 VAL 481 HA -0.01 0.18 0.56 -0.75 4.13 4.11 1nl3A1 VAL 481 HB -0.09 0.01 0.22 -0.04 2.12 2.22 1nl3A1 VAL 481 HG13 -0.31 -0.05 -0.06 -0.04 0.97 0.51 1nl3A1 VAL 481 HG23 -0.18 0.08 -0.11 -0.04 0.95 0.69 1nl3A1 THR 482 H 0.04 0.58 0.30 -0.55 8.28 8.65 1nl3A1 THR 482 HA 0.08 0.07 1.01 -0.75 4.39 4.79 1nl3A1 THR 482 HB 0.03 0.01 0.15 -0.04 4.32 4.47 1nl3A1 THR 482 HG23 0.02 -0.04 -0.20 -0.04 1.22 0.96 1nl3A1 VAL 483 H 0.11 1.03 0.42 -0.55 8.24 9.25 1nl3A1 VAL 483 HA 0.06 0.31 1.08 -0.75 4.13 4.82 1nl3A1 VAL 483 HB 0.06 -0.13 0.28 -0.04 2.12 2.28 1nl3A1 VAL 483 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.79 1nl3A1 VAL 483 HG23 0.12 0.04 -0.12 -0.04 0.95 0.95 1nl3A1 ALA 484 H 0.03 0.80 0.28 -0.55 8.40 8.96 1nl3A1 ALA 484 HA 0.03 0.08 0.90 -0.75 4.34 4.59 1nl3A1 ALA 484 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 1nl3A1 THR 485 H 0.03 0.47 0.24 -0.55 8.28 8.47 1nl3A1 THR 485 HA 0.04 0.07 0.59 -0.75 4.39 4.34 1nl3A1 THR 485 HB 0.02 0.01 -0.06 -0.04 4.32 4.24 1nl3A1 THR 485 HG23 0.01 0.00 0.08 -0.04 1.22 1.27 1nl3A1 ASN 486 H 0.07 0.18 0.10 -0.55 8.53 8.34 1nl3A1 ASN 486 HA 0.16 0.03 0.36 -0.75 4.76 4.55 1nl3A1 ASN 486 HB2 0.05 0.06 0.18 -0.04 2.88 3.13 1nl3A1 ASN 486 HB3 0.08 -0.04 0.18 -0.04 2.79 2.96 1nl3A1 ASN 486 HD21 0.04 0.06 -0.09 -0.04 7.03 7.00 1nl3A1 ASN 486 HD22 0.04 0.03 -0.14 -0.04 7.74 7.62 1nl3A1 MET 487 H 0.05 0.07 0.05 -0.55 8.47 8.08 1nl3A1 MET 487 HA 0.04 0.59 1.42 -0.75 4.52 5.82 1nl3A1 MET 487 HB2 -0.00 -0.09 0.01 -0.04 2.15 2.03 1nl3A1 MET 487 HB3 -0.01 -0.01 0.10 -0.04 2.03 2.07 1nl3A1 MET 487 HG2 -0.04 0.14 -0.45 -0.04 2.63 2.24 1nl3A1 MET 487 HG3 -0.11 -0.12 -0.13 -0.04 2.56 2.16 1nl3A1 MET 487 HE3 -0.02 0.01 -0.14 -0.04 2.10 1.91 1nl3A1 ALA 488 H 0.04 0.35 -0.63 -0.55 8.40 7.62 1nl3A1 ALA 488 HA 0.06 -0.14 -0.00 -0.75 4.34 3.50 1nl3A1 ALA 488 HB3 0.03 -0.00 -0.07 -0.04 1.41 1.33 1nl3A1 GLY 489 H 0.08 -0.03 0.04 -0.55 8.43 7.98 1nl3A1 GLY 489 HA2 0.04 -0.04 0.20 -0.51 4.01 3.70 1nl3A1 GLY 489 HA3 0.01 0.18 0.45 -0.51 4.01 4.14 1nl3A1 ARG 490 H 0.03 -0.08 -0.03 -0.55 8.46 7.83 1nl3A1 ARG 490 HA -0.00 0.17 0.54 -0.75 4.34 4.29 1nl3A1 ARG 490 HB2 0.01 -0.04 0.07 -0.04 1.90 1.89 1nl3A1 ARG 490 HB3 -0.01 -0.08 -0.08 -0.04 1.80 1.58 1nl3A1 ARG 490 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 1nl3A1 ARG 490 HG3 -0.00 0.16 0.01 -0.04 1.67 1.80 1nl3A1 ARG 490 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.09 1nl3A1 ARG 490 HD3 -0.01 -0.06 -0.00 -0.04 3.22 3.11 1nl3A1 GLY 491 H -0.01 0.21 0.09 -0.55 8.43 8.18 1nl3A1 GLY 491 HA2 -0.03 -0.06 0.26 -0.51 4.01 3.67 1nl3A1 GLY 491 HA3 -0.01 0.06 0.27 -0.51 4.01 3.81 1nl3A1 THR 492 H -0.02 0.35 -0.47 -0.55 8.28 7.59 1nl3A1 THR 492 HA -0.07 0.10 0.78 -0.75 4.39 4.44 1nl3A1 THR 492 HB -0.09 0.08 -0.04 -0.04 4.32 4.23 1nl3A1 THR 492 HG23 -0.24 0.04 -0.02 -0.04 1.22 0.96 1nl3A1 ASP 493 H -0.05 0.11 0.03 -0.55 8.40 7.94 1nl3A1 ASP 493 HA -0.02 0.10 0.55 -0.75 4.63 4.51 1nl3A1 ASP 493 HB2 -0.00 -0.03 0.07 -0.04 2.71 2.70 1nl3A1 ASP 493 HB3 0.01 0.14 -0.16 -0.04 2.70 2.64 1nl3A1 ILE 494 H -0.01 0.20 0.08 -0.55 8.25 7.97 1nl3A1 ILE 494 HA -0.01 0.17 0.65 -0.75 4.18 4.23 1nl3A1 ILE 494 HB 0.00 0.06 0.12 -0.04 1.89 2.03 1nl3A1 ILE 494 HG12 -0.02 0.08 -0.03 -0.04 1.49 1.48 1nl3A1 ILE 494 HG13 -0.02 -0.04 -0.04 -0.04 1.21 1.07 1nl3A1 ILE 494 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.64 1nl3A1 ILE 494 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.77 1nl3A1 VAL 495 H 0.02 0.25 -0.09 -0.55 8.24 7.86 1nl3A1 VAL 495 HA 0.03 0.09 0.65 -0.75 4.13 4.15 1nl3A1 VAL 495 HB 0.06 0.00 -0.27 -0.04 2.12 1.87 1nl3A1 VAL 495 HG13 0.06 0.05 -0.01 -0.04 0.97 1.03 1nl3A1 VAL 495 HG23 0.05 0.00 -0.08 -0.04 0.95 0.88 1nl3A1 LEU 496 H 0.03 0.10 0.13 -0.55 8.37 8.09 1nl3A1 LEU 496 HA 0.03 0.23 0.50 -0.75 4.35 4.36 1nl3A1 LEU 496 HB2 0.03 -0.04 0.15 -0.04 1.64 1.74 1nl3A1 LEU 496 HB3 0.03 0.07 0.06 -0.04 1.64 1.76 1nl3A1 LEU 496 HG 0.03 -0.05 0.12 -0.04 1.64 1.70 1nl3A1 LEU 496 HD13 0.03 0.03 0.01 -0.04 0.93 0.96 1nl3A1 LEU 496 HD23 0.03 -0.03 0.02 -0.04 0.89 0.87 1nl3A1 GLY 497 H 0.03 0.70 0.27 -0.55 8.43 8.88 1nl3A1 GLY 497 HA2 0.02 0.00 0.27 -0.51 4.01 3.79 1nl3A1 GLY 497 HA3 0.03 0.01 0.54 -0.51 4.01 4.08 1nl3A1 GLY 498 H 0.04 0.27 -0.87 -0.55 8.43 7.32 1nl3A1 GLY 498 HA2 0.04 0.05 0.31 -0.51 4.01 3.91 1nl3A1 GLY 498 HA3 0.05 0.16 0.72 -0.51 4.01 4.43 1nl3A1 ASN 499 H 0.07 0.78 0.28 -0.55 8.53 9.12 1nl3A1 ASN 499 HA 0.09 0.08 0.65 -0.75 4.76 4.84 1nl3A1 ASN 499 HB2 0.04 0.09 0.24 -0.04 2.88 3.21 1nl3A1 ASN 499 HB3 0.13 -0.01 0.34 -0.04 2.79 3.20 1nl3A1 ASN 499 HD21 0.06 -0.09 0.06 -0.04 7.03 7.02 1nl3A1 ASN 499 HD22 -0.01 0.21 0.10 -0.04 7.74 8.00 1nl3A1 VAL 500 H 0.09 0.50 0.15 -0.55 8.24 8.44 1nl3A1 VAL 500 HA 0.06 0.07 0.32 -0.75 4.13 3.83 1nl3A1 VAL 500 HB 0.08 -0.06 0.11 -0.04 2.12 2.22 1nl3A1 VAL 500 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.77 1nl3A1 VAL 500 HG23 0.04 0.09 -0.03 -0.04 0.95 1.02 1nl3A1 ASP 501 H 0.21 0.10 -0.11 -0.55 8.40 8.05 1nl3A1 ASP 501 HA 0.39 0.16 0.41 -0.75 4.63 4.83 1nl3A1 ASP 501 HB2 0.31 -0.10 0.07 -0.04 2.71 2.94 1nl3A1 ASP 501 HB3 0.75 0.03 -0.04 -0.04 2.70 3.40 1nl3A1 PHE 502 H 0.43 0.07 -0.23 -0.55 8.34 8.06 1nl3A1 PHE 502 HA 0.66 0.03 0.45 -0.75 4.62 5.01 1nl3A1 PHE 502 HB2 0.14 -0.09 0.11 -0.04 3.15 3.27 1nl3A1 PHE 502 HB3 0.15 0.17 0.16 -0.04 3.06 3.49 1nl3A1 PHE 502 HD2 0.14 0.02 -0.11 -0.04 7.28 7.29 1nl3A1 PHE 502 HE2 0.19 -0.02 -0.08 -0.04 7.38 7.44 1nl3A1 PHE 502 HZ 0.14 -0.01 -0.13 -0.04 7.32 7.29 1nl3A1 LEU 503 H 0.28 0.64 -0.01 -0.55 8.37 8.73 1nl3A1 LEU 503 HA 0.12 -0.00 0.32 -0.75 4.35 4.03 1nl3A1 LEU 503 HB2 0.08 0.05 0.02 -0.04 1.64 1.75 1nl3A1 LEU 503 HB3 0.06 -0.01 -0.01 -0.04 1.64 1.65 1nl3A1 LEU 503 HG 0.27 0.00 -0.01 -0.04 1.64 1.86 1nl3A1 LEU 503 HD13 0.09 -0.00 -0.25 -0.04 0.93 0.73 1nl3A1 LEU 503 HD23 0.17 -0.00 -0.07 -0.04 0.89 0.95 1nl3A1 THR 504 H -0.00 0.63 -0.10 -0.55 8.28 8.27 1nl3A1 THR 504 HA -0.17 0.02 0.44 -0.75 4.39 3.93 1nl3A1 THR 504 HB -0.56 0.10 0.12 -0.04 4.32 3.94 1nl3A1 THR 504 HG23 -0.87 -0.01 -0.09 -0.04 1.22 0.22 1nl3A1 ASP 505 H 0.15 0.40 -0.18 -0.55 8.40 8.22 1nl3A1 ASP 505 HA 0.12 0.04 0.41 -0.75 4.63 4.44 1nl3A1 ASP 505 HB2 -0.16 0.04 0.11 -0.04 2.71 2.66 1nl3A1 ASP 505 HB3 0.02 0.13 0.14 -0.04 2.70 2.95 1nl3A1 GLN 506 H -0.08 0.36 -0.35 -0.55 8.47 7.85 1nl3A1 GLN 506 HA -0.08 -0.01 0.32 -0.75 4.36 3.83 1nl3A1 GLN 506 HB2 -0.29 0.02 0.05 -0.04 2.15 1.89 1nl3A1 GLN 506 HB3 -0.04 0.14 0.15 -0.04 2.02 2.22 1nl3A1 GLN 506 HG2 -0.00 0.01 -0.13 -0.04 2.40 2.23 1nl3A1 GLN 506 HG3 -0.02 -0.07 0.00 -0.04 2.39 2.26 1nl3A1 GLN 506 HE21 0.16 0.02 -0.04 -0.04 6.97 7.07 1nl3A1 GLN 506 HE22 0.12 -0.05 -0.04 -0.04 7.69 7.68 1nl3A1 ARG 507 H -0.05 0.56 -0.05 -0.55 8.46 8.37 1nl3A1 ARG 507 HA -0.03 0.01 0.48 -0.75 4.34 4.04 1nl3A1 ARG 507 HB2 -0.10 0.20 0.21 -0.04 1.90 2.18 1nl3A1 ARG 507 HB3 -0.07 -0.03 -0.01 -0.04 1.80 1.64 1nl3A1 ARG 507 HG2 -0.03 -0.06 0.04 -0.04 1.67 1.58 1nl3A1 ARG 507 HG3 -0.04 0.22 0.08 -0.04 1.67 1.88 1nl3A1 ARG 507 HD2 -0.09 -0.00 -0.00 -0.04 3.22 3.09 1nl3A1 ARG 507 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.10 1nl3A1 LEU 508 H -0.09 0.58 -0.12 -0.55 8.37 8.19 1nl3A1 LEU 508 HA -0.12 0.00 0.21 -0.75 4.35 3.69 1nl3A1 LEU 508 HB2 -0.20 0.07 0.13 -0.04 1.64 1.60 1nl3A1 LEU 508 HB3 -0.33 -0.04 -0.06 -0.04 1.64 1.16 1nl3A1 LEU 508 HG -0.31 -0.04 -0.04 -0.04 1.64 1.21 1nl3A1 LEU 508 HD13 -0.21 0.04 -0.13 -0.04 0.93 0.59 1nl3A1 LEU 508 HD23 -0.80 -0.02 -0.08 -0.04 0.89 -0.05 1nl3A1 ARG 509 H -0.01 0.47 -0.40 -0.55 8.46 7.97 1nl3A1 ARG 509 HA 0.03 0.32 0.54 -0.75 4.34 4.48 1nl3A1 ARG 509 HB2 0.01 0.08 0.15 -0.04 1.90 2.10 1nl3A1 ARG 509 HB3 0.02 -0.12 0.03 -0.04 1.80 1.70 1nl3A1 ARG 509 HG2 0.07 0.19 0.09 -0.04 1.67 1.98 1nl3A1 ARG 509 HG3 0.08 0.12 0.05 -0.04 1.67 1.87 1nl3A1 ARG 509 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.13 1nl3A1 ARG 509 HD3 0.03 -0.06 0.01 -0.04 3.22 3.15 1nl3A1 GLU 510 H -0.01 0.56 -0.05 -0.55 8.60 8.55 1nl3A1 GLU 510 HA 0.00 -0.02 0.54 -0.75 4.29 4.05 1nl3A1 GLU 510 HB2 -0.02 0.22 0.18 -0.04 2.09 2.43 1nl3A1 GLU 510 HB3 -0.01 -0.07 0.05 -0.04 1.99 1.91 1nl3A1 GLU 510 HG2 0.00 -0.08 0.06 -0.04 2.34 2.28 1nl3A1 GLU 510 HG3 -0.00 0.06 0.08 -0.04 2.34 2.44 1nl3A1 ARG 511 H -0.02 0.36 -0.57 -0.55 8.46 7.68 1nl3A1 ARG 511 HA -0.01 0.12 0.67 -0.75 4.34 4.36 1nl3A1 ARG 511 HB2 -0.04 0.09 0.07 -0.04 1.90 1.98 1nl3A1 ARG 511 HB3 -0.03 -0.06 0.13 -0.04 1.80 1.81 1nl3A1 ARG 511 HG2 -0.03 -0.03 -0.11 -0.04 1.67 1.46 1nl3A1 ARG 511 HG3 -0.04 0.27 -0.07 -0.04 1.67 1.80 1nl3A1 ARG 511 HD2 -0.07 -0.02 -0.09 -0.04 3.22 3.00 1nl3A1 ARG 511 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.06 1nl3A1 GLY 512 H 0.00 0.39 -0.46 -0.55 8.43 7.81 1nl3A1 GLY 512 HA2 0.01 0.01 0.26 -0.51 4.01 3.78 1nl3A1 GLY 512 HA3 0.00 0.02 0.41 -0.51 4.01 3.93 1nl3A1 LEU 513 H 0.01 0.29 -0.28 -0.55 8.37 7.84 1nl3A1 LEU 513 HA 0.04 0.05 0.66 -0.75 4.35 4.35 1nl3A1 LEU 513 HB2 -0.02 0.35 0.02 -0.04 1.64 1.95 1nl3A1 LEU 513 HB3 0.07 -0.10 -0.12 -0.04 1.64 1.45 1nl3A1 LEU 513 HG -0.02 0.09 -0.13 -0.04 1.64 1.54 1nl3A1 LEU 513 HD13 -0.12 -0.01 -0.04 -0.04 0.93 0.72 1nl3A1 LEU 513 HD23 0.00 -0.02 -0.18 -0.04 0.89 0.65 1nl3A1 ASP 514 H 0.08 0.22 0.10 -0.55 8.40 8.25 1nl3A1 ASP 514 HA 0.02 0.21 0.65 -0.75 4.63 4.75 1nl3A1 ASP 514 HB2 0.00 0.17 -0.20 -0.04 2.71 2.64 1nl3A1 ASP 514 HB3 -0.01 -0.08 0.04 -0.04 2.70 2.61 1nl3A1 PRO 515 HA -0.48 0.12 0.25 -0.51 4.44 3.82 1nl3A1 PRO 515 HB2 -0.39 0.04 -0.03 -0.04 2.28 1.87 1nl3A1 PRO 515 HB3 -0.77 0.12 0.03 -0.04 2.02 1.37 1nl3A1 PRO 515 HG2 -0.53 -0.01 -0.06 -0.04 2.03 1.39 1nl3A1 PRO 515 HG3 -1.54 0.08 -0.02 -0.04 2.03 0.51 1nl3A1 PRO 515 HD2 -0.24 0.04 0.13 -0.04 3.68 3.57 1nl3A1 PRO 515 HD3 -0.28 0.21 0.10 -0.04 3.65 3.64 1nl3A1 VAL 516 H -0.15 0.01 -0.17 -0.55 8.24 7.38 1nl3A1 VAL 516 HA -0.08 0.23 0.75 -0.75 4.13 4.27 1nl3A1 VAL 516 HB -0.06 -0.10 0.05 -0.04 2.12 1.97 1nl3A1 VAL 516 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.79 1nl3A1 VAL 516 HG23 -0.08 0.01 -0.02 -0.04 0.95 0.81 1nl3A1 GLU 517 H -0.05 -0.06 -0.16 -0.55 8.60 7.78 1nl3A1 GLU 517 HA -0.02 0.11 0.36 -0.75 4.29 3.99 1nl3A1 GLU 517 HB2 -0.02 -0.08 0.06 -0.04 2.09 2.02 1nl3A1 GLU 517 HB3 -0.01 0.07 -0.04 -0.04 1.99 1.98 1nl3A1 GLU 517 HG2 -0.02 -0.06 -0.01 -0.04 2.34 2.21 1nl3A1 GLU 517 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.32 1nl3A1 THR 518 H -0.01 0.66 -0.12 -0.55 8.28 8.26 1nl3A1 THR 518 HA 0.01 0.18 0.73 -0.75 4.39 4.55 1nl3A1 THR 518 HB 0.02 -0.08 0.13 -0.04 4.32 4.35 1nl3A1 THR 518 HG23 0.01 0.04 -0.14 -0.04 1.22 1.08 1nl3A1 PRO 519 HA -0.04 0.25 0.26 -0.51 4.44 4.39 1nl3A1 PRO 519 HB2 0.00 -0.07 0.12 -0.04 2.28 2.29 1nl3A1 PRO 519 HB3 -0.03 0.12 0.12 -0.04 2.02 2.19 1nl3A1 PRO 519 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1nl3A1 PRO 519 HG3 -0.03 0.31 0.05 -0.04 2.03 2.32 1nl3A1 PRO 519 HD2 0.00 -0.01 0.07 -0.04 3.68 3.69 1nl3A1 PRO 519 HD3 -0.01 0.30 -0.48 -0.04 3.65 3.43 1nl3A1 GLU 520 H 0.02 0.18 -0.01 -0.55 8.60 8.24 1nl3A1 GLU 520 HA 0.04 0.11 0.31 -0.75 4.29 4.00 1nl3A1 GLU 520 HB2 0.02 0.05 0.12 -0.04 2.09 2.24 1nl3A1 GLU 520 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 1nl3A1 GLU 520 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.28 1nl3A1 GLU 520 HG3 0.04 0.03 0.06 -0.04 2.34 2.42 1nl3A1 GLU 521 H 0.03 0.09 -0.22 -0.55 8.60 7.95 1nl3A1 GLU 521 HA 0.01 0.06 0.52 -0.75 4.29 4.13 1nl3A1 GLU 521 HB2 0.03 0.04 0.04 -0.04 2.09 2.15 1nl3A1 GLU 521 HB3 0.01 0.04 -0.06 -0.04 1.99 1.94 1nl3A1 GLU 521 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 1nl3A1 GLU 521 HG3 0.01 -0.06 -0.00 -0.04 2.34 2.25 1nl3A1 TYR 522 H 0.11 0.60 -0.19 -0.55 8.29 8.26 1nl3A1 TYR 522 HA -0.04 -0.02 0.35 -0.75 4.56 4.10 1nl3A1 TYR 522 HB2 -0.08 0.02 -0.17 -0.04 3.06 2.79 1nl3A1 TYR 522 HB3 -0.11 0.19 0.06 -0.04 2.98 3.08 1nl3A1 TYR 522 HD2 -0.17 0.01 -0.44 -0.04 7.15 6.50 1nl3A1 TYR 522 HE2 -0.47 0.05 -0.10 -0.04 6.85 6.29 1nl3A1 GLU 523 H 0.10 0.59 -0.07 -0.55 8.60 8.66 1nl3A1 GLU 523 HA -0.06 0.05 0.38 -0.75 4.29 3.90 1nl3A1 GLU 523 HB2 0.05 0.09 0.21 -0.04 2.09 2.40 1nl3A1 GLU 523 HB3 0.05 -0.01 0.03 -0.04 1.99 2.02 1nl3A1 GLU 523 HG2 0.00 0.21 0.09 -0.04 2.34 2.60 1nl3A1 GLU 523 HG3 0.04 -0.04 0.02 -0.04 2.34 2.32 1nl3A1 ALA 524 H 0.03 0.47 -0.10 -0.55 8.40 8.26 1nl3A1 ALA 524 HA 0.13 0.04 0.35 -0.75 4.34 4.10 1nl3A1 ALA 524 HB3 0.03 0.01 0.12 -0.04 1.41 1.52 1nl3A1 ALA 525 H -0.04 0.51 -0.21 -0.55 8.40 8.11 1nl3A1 ALA 525 HA -0.06 0.01 0.48 -0.75 4.34 4.01 1nl3A1 ALA 525 HB3 -0.13 0.02 0.08 -0.04 1.41 1.34 1nl3A1 TRP 526 H -0.06 0.67 -0.06 -0.55 7.97 7.97 1nl3A1 TRP 526 HA -0.31 -0.07 0.46 -0.75 4.62 3.93 1nl3A1 TRP 526 HB2 -0.49 -0.03 0.08 -0.04 3.23 2.75 1nl3A1 TRP 526 HB3 -0.43 0.22 0.20 -0.04 3.23 3.18 1nl3A1 TRP 526 HD1 -0.48 0.09 -0.24 -0.04 7.22 6.55 1nl3A1 TRP 526 HE1 -0.08 0.19 -0.11 -0.04 10.20 10.16 1nl3A1 TRP 526 HE3 -0.39 0.00 -0.07 -0.04 7.59 7.08 1nl3A1 TRP 526 HZ2 0.07 0.04 0.04 -0.04 7.44 7.54 1nl3A1 TRP 526 HZ3 -0.32 -0.11 -0.01 -0.04 7.13 6.65 1nl3A1 TRP 526 HH2 0.10 0.00 0.10 -0.04 7.19 7.35 1nl3A1 HIS 527 H -0.07 0.51 -0.15 -0.55 8.41 8.16 1nl3A1 HIS 527 HA -0.04 0.05 0.40 -0.75 4.63 4.28 1nl3A1 HIS 527 HB2 -0.01 0.10 0.15 -0.04 3.26 3.47 1nl3A1 HIS 527 HB3 -0.04 -0.06 0.04 -0.04 3.20 3.09 1nl3A1 HIS 527 HD2 0.01 -0.12 -0.10 -0.04 6.97 6.72 1nl3A1 HIS 527 HE1 -0.07 0.09 -0.08 -0.04 7.75 7.64 1nl3A1 SER 528 H -0.03 0.29 -0.21 -0.55 8.46 7.97 1nl3A1 SER 528 HA -0.05 0.16 0.86 -0.75 4.49 4.70 1nl3A1 SER 528 HB2 -0.05 -0.06 0.08 -0.04 3.95 3.88 1nl3A1 SER 528 HB3 -0.03 -0.02 0.08 -0.04 3.93 3.93 1nl3A1 GLU 529 H -0.21 0.55 -0.05 -0.55 8.60 8.35 1nl3A1 GLU 529 HA -0.15 0.04 0.51 -0.75 4.29 3.93 1nl3A1 GLU 529 HB2 -0.19 0.12 0.12 -0.04 2.09 2.11 1nl3A1 GLU 529 HB3 -0.34 0.01 0.09 -0.04 1.99 1.71 1nl3A1 GLU 529 HG2 -0.17 0.01 0.02 -0.04 2.34 2.15 1nl3A1 GLU 529 HG3 -0.19 -0.12 0.02 -0.04 2.34 2.02 1nl3A1 LEU 530 H -0.49 0.61 -0.00 -0.55 8.37 7.94 1nl3A1 LEU 530 HA -0.46 -0.09 0.41 -0.75 4.35 3.46 1nl3A1 LEU 530 HB2 -1.09 0.12 0.15 -0.04 1.64 0.78 1nl3A1 LEU 530 HB3 -0.35 0.15 0.11 -0.04 1.64 1.50 1nl3A1 LEU 530 HG -0.15 -0.03 -0.13 -0.04 1.64 1.29 1nl3A1 LEU 530 HD13 -0.29 -0.06 -0.02 -0.04 0.93 0.52 1nl3A1 LEU 530 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 1nl3A1 PRO 531 HA -0.06 0.01 0.33 -0.51 4.44 4.21 1nl3A1 PRO 531 HB2 -0.06 0.05 -0.03 -0.04 2.28 2.20 1nl3A1 PRO 531 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 1nl3A1 PRO 531 HG2 -0.06 0.10 0.10 -0.04 2.03 2.12 1nl3A1 PRO 531 HG3 -0.06 0.01 0.08 -0.04 2.03 2.02 1nl3A1 PRO 531 HD2 -0.14 0.27 -0.55 -0.04 3.68 3.22 1nl3A1 PRO 531 HD3 -0.18 0.20 -0.00 -0.04 3.65 3.63 1nl3A1 ILE 532 H -0.11 0.34 -0.51 -0.55 8.25 7.42 1nl3A1 ILE 532 HA -0.05 0.03 0.57 -0.75 4.18 3.98 1nl3A1 ILE 532 HB -0.10 0.20 0.21 -0.04 1.89 2.17 1nl3A1 ILE 532 HG12 -0.05 -0.07 0.04 -0.04 1.49 1.37 1nl3A1 ILE 532 HG13 -0.06 0.01 0.03 -0.04 1.21 1.15 1nl3A1 ILE 532 HG23 -0.05 -0.03 -0.10 -0.04 0.93 0.71 1nl3A1 ILE 532 HD13 -0.07 0.01 0.03 -0.04 0.88 0.81 1nl3A1 VAL 533 H -0.13 0.63 0.12 -0.55 8.24 8.31 1nl3A1 VAL 533 HA -0.05 -0.00 0.32 -0.75 4.13 3.65 1nl3A1 VAL 533 HB -0.15 0.10 0.17 -0.04 2.12 2.20 1nl3A1 VAL 533 HG13 -0.02 -0.03 -0.08 -0.04 0.97 0.80 1nl3A1 VAL 533 HG23 -0.11 0.01 -0.02 -0.04 0.95 0.79 1nl3A1 LYS 534 H -0.07 0.62 -0.18 -0.55 8.42 8.23 1nl3A1 LYS 534 HA -0.00 -0.07 0.40 -0.75 4.32 3.90 1nl3A1 LYS 534 HB2 -0.05 0.24 0.09 -0.04 1.87 2.11 1nl3A1 LYS 534 HB3 -0.01 0.10 -0.01 -0.04 1.79 1.82 1nl3A1 LYS 534 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 1nl3A1 LYS 534 HG3 0.02 -0.09 0.06 -0.04 1.46 1.41 1nl3A1 LYS 534 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 1nl3A1 LYS 534 HD3 -0.01 0.05 -0.09 -0.04 1.68 1.59 1nl3A1 LYS 534 HE2 0.06 0.00 -0.01 -0.04 2.99 3.00 1nl3A1 LYS 534 HE3 0.07 -0.06 0.01 -0.04 2.99 2.96 1nl3A1 GLU 535 H -0.03 0.47 -0.13 -0.55 8.60 8.37 1nl3A1 GLU 535 HA -0.00 -0.03 0.52 -0.75 4.29 4.02 1nl3A1 GLU 535 HB2 -0.02 0.16 0.31 -0.04 2.09 2.50 1nl3A1 GLU 535 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.94 1nl3A1 GLU 535 HG2 -0.01 0.09 0.12 -0.04 2.34 2.49 1nl3A1 GLU 535 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.31 1nl3A1 GLU 536 H -0.02 0.48 0.02 -0.55 8.60 8.53 1nl3A1 GLU 536 HA -0.01 -0.04 0.35 -0.75 4.29 3.84 1nl3A1 GLU 536 HB2 -0.01 0.10 0.12 -0.04 2.09 2.26 1nl3A1 GLU 536 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.94 1nl3A1 GLU 536 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 1nl3A1 GLU 536 HG3 -0.02 0.03 0.08 -0.04 2.34 2.38 1nl3A1 ALA 537 H -0.00 0.46 -0.32 -0.55 8.40 7.99 1nl3A1 ALA 537 HA 0.01 0.09 0.70 -0.75 4.34 4.39 1nl3A1 ALA 537 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 1nl3A1 SER 538 H 0.01 0.71 0.20 -0.55 8.46 8.84 1nl3A1 SER 538 HA 0.02 -0.10 0.29 -0.75 4.49 3.94 1nl3A1 SER 538 HB2 0.01 0.21 0.25 -0.04 3.95 4.38 1nl3A1 SER 538 HB3 0.01 -0.05 0.02 -0.04 3.93 3.87 1nl3A1 LYS 539 H 0.01 0.37 -0.12 -0.55 8.42 8.12 1nl3A1 LYS 539 HA 0.01 -0.00 0.58 -0.75 4.32 4.15 1nl3A1 LYS 539 HB2 0.00 -0.05 0.11 -0.04 1.87 1.90 1nl3A1 LYS 539 HB3 0.00 0.01 0.14 -0.04 1.79 1.90 1nl3A1 LYS 539 HG2 0.00 0.01 0.07 -0.04 1.46 1.49 1nl3A1 LYS 539 HG3 0.00 0.12 0.15 -0.04 1.46 1.70 1nl3A1 LYS 539 HD2 0.00 0.01 0.04 -0.04 1.69 1.71 1nl3A1 LYS 539 HD3 0.00 -0.04 -0.11 -0.04 1.68 1.49 1nl3A1 LYS 539 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1nl3A1 LYS 539 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1nl3A1 GLU 540 H 0.01 0.72 0.14 -0.55 8.60 8.92 1nl3A1 GLU 540 HA 0.00 0.06 0.70 -0.75 4.29 4.30 1nl3A1 GLU 540 HB2 0.00 -0.04 0.19 -0.04 2.09 2.21 1nl3A1 GLU 540 HB3 0.01 0.06 0.16 -0.04 1.99 2.17 1nl3A1 GLU 540 HG2 0.01 0.24 0.17 -0.04 2.34 2.72 1nl3A1 GLU 540 HG3 0.01 -0.13 -0.15 -0.04 2.34 2.04 1nl3A1 ALA 541 H 0.01 0.34 -0.27 -0.55 8.40 7.94 1nl3A1 ALA 541 HA 0.02 0.00 0.46 -0.75 4.34 4.07 1nl3A1 ALA 541 HB3 0.02 0.05 0.01 -0.04 1.41 1.46 1nl3A1 LYS 542 H 0.01 0.55 -0.09 -0.55 8.42 8.35 1nl3A1 LYS 542 HA 0.01 0.01 0.43 -0.75 4.32 4.02 1nl3A1 LYS 542 HB2 0.01 0.27 0.26 -0.04 1.87 2.36 1nl3A1 LYS 542 HB3 0.00 0.01 0.03 -0.04 1.79 1.79 1nl3A1 LYS 542 HG2 0.01 -0.02 0.06 -0.04 1.46 1.46 1nl3A1 LYS 542 HG3 0.01 -0.05 0.10 -0.04 1.46 1.47 1nl3A1 LYS 542 HD2 0.01 0.17 0.08 -0.04 1.69 1.90 1nl3A1 LYS 542 HD3 0.01 -0.04 0.04 -0.04 1.68 1.65 1nl3A1 LYS 542 HE2 0.01 -0.03 0.01 -0.04 2.99 2.95 1nl3A1 LYS 542 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1nl3A1 GLU 543 H 0.01 0.13 -0.34 -0.55 8.60 7.85 1nl3A1 GLU 543 HA -0.00 0.07 0.49 -0.75 4.29 4.09 1nl3A1 GLU 543 HB2 0.00 0.06 0.17 -0.04 2.09 2.28 1nl3A1 GLU 543 HB3 -0.01 0.02 0.09 -0.04 1.99 2.06 1nl3A1 GLU 543 HG2 0.00 0.07 0.13 -0.04 2.34 2.50 1nl3A1 GLU 543 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.34 1nl3A1 VAL 544 H 0.01 0.53 -0.06 -0.55 8.24 8.16 1nl3A1 VAL 544 HA 0.01 0.11 0.56 -0.75 4.13 4.05 1nl3A1 VAL 544 HB 0.02 0.00 0.20 -0.04 2.12 2.30 1nl3A1 VAL 544 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 1nl3A1 VAL 544 HG23 0.02 0.09 0.03 -0.04 0.95 1.04 1nl3A1 ILE 545 H 0.01 0.57 -0.18 -0.55 8.25 8.11 1nl3A1 ILE 545 HA 0.02 -0.02 0.51 -0.75 4.18 3.94 1nl3A1 ILE 545 HB 0.01 0.16 0.17 -0.04 1.89 2.19 1nl3A1 ILE 545 HG12 0.02 -0.04 0.06 -0.04 1.49 1.49 1nl3A1 ILE 545 HG13 0.02 0.01 0.04 -0.04 1.21 1.24 1nl3A1 ILE 545 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1nl3A1 ILE 545 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 1nl3A1 GLU 546 H 0.00 0.46 -0.06 -0.55 8.60 8.46 1nl3A1 GLU 546 HA 0.00 -0.00 0.48 -0.75 4.29 4.02 1nl3A1 GLU 546 HB2 -0.00 0.09 0.23 -0.04 2.09 2.37 1nl3A1 GLU 546 HB3 -0.01 0.10 0.01 -0.04 1.99 2.05 1nl3A1 GLU 546 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.30 1nl3A1 GLU 546 HG3 -0.00 -0.01 0.09 -0.04 2.34 2.37 1nl3A1 ALA 547 H 0.00 0.24 -0.50 -0.55 8.40 7.60 1nl3A1 ALA 547 HA -0.01 0.05 0.37 -0.75 4.34 4.00 1nl3A1 ALA 547 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 1nl3A1 GLY 548 H 0.01 0.19 -0.51 -0.55 8.43 7.57 1nl3A1 GLY 548 HA2 0.01 -0.03 0.20 -0.51 4.01 3.68 1nl3A1 GLY 548 HA3 0.01 0.13 0.78 -0.51 4.01 4.41 1nl3A1 GLY 549 H 0.02 0.38 0.16 -0.55 8.43 8.44 1nl3A1 GLY 549 HA2 0.03 -0.09 0.22 -0.51 4.01 3.66 1nl3A1 GLY 549 HA3 0.04 0.29 0.43 -0.51 4.01 4.25 1nl3A1 LEU 550 H 0.04 -0.01 0.17 -0.55 8.37 8.02 1nl3A1 LEU 550 HA 0.07 0.22 0.46 -0.75 4.35 4.35 1nl3A1 LEU 550 HB2 0.04 -0.02 0.08 -0.04 1.64 1.70 1nl3A1 LEU 550 HB3 0.04 -0.17 0.11 -0.04 1.64 1.58 1nl3A1 LEU 550 HG 0.03 0.02 -0.37 -0.04 1.64 1.27 1nl3A1 LEU 550 HD13 0.04 0.05 -0.24 -0.04 0.93 0.75 1nl3A1 LEU 550 HD23 0.01 -0.03 -0.27 -0.04 0.89 0.55 1nl3A1 TYR 551 H 0.16 0.65 0.30 -0.55 8.29 8.85 1nl3A1 TYR 551 HA 0.03 0.26 1.02 -0.75 4.56 5.11 1nl3A1 TYR 551 HB2 0.02 0.11 -0.02 -0.04 3.06 3.13 1nl3A1 TYR 551 HB3 0.02 0.09 0.16 -0.04 2.98 3.21 1nl3A1 TYR 551 HD2 0.03 0.04 -0.08 -0.04 7.15 7.10 1nl3A1 TYR 551 HE2 0.07 -0.06 -0.19 -0.04 6.85 6.63 1nl3A1 VAL 552 H -0.16 0.65 0.39 -0.55 8.24 8.56 1nl3A1 VAL 552 HA -0.19 0.20 1.02 -0.75 4.13 4.41 1nl3A1 VAL 552 HB -0.09 -0.04 0.22 -0.04 2.12 2.17 1nl3A1 VAL 552 HG13 -0.12 -0.03 -0.33 -0.04 0.97 0.45 1nl3A1 VAL 552 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 1nl3A1 LEU 553 H -0.27 0.82 0.38 -0.55 8.37 8.75 1nl3A1 LEU 553 HA -0.29 0.34 1.05 -0.75 4.35 4.69 1nl3A1 LEU 553 HB2 -0.42 0.05 -0.06 -0.04 1.64 1.18 1nl3A1 LEU 553 HB3 -0.12 -0.06 0.18 -0.04 1.64 1.60 1nl3A1 LEU 553 HG 0.18 0.03 -0.01 -0.04 1.64 1.80 1nl3A1 LEU 553 HD13 0.08 0.00 -0.04 -0.04 0.93 0.93 1nl3A1 LEU 553 HD23 -0.05 -0.02 -0.26 -0.04 0.89 0.52 1nl3A1 GLY 554 H -0.44 0.69 0.49 -0.55 8.43 8.63 1nl3A1 GLY 554 HA2 -0.43 0.03 0.89 -0.51 4.01 3.98 1nl3A1 GLY 554 HA3 -1.61 -0.03 0.38 -0.51 4.01 2.23 1nl3A1 THR 555 H -0.09 0.13 0.32 -0.55 8.28 8.09 1nl3A1 THR 555 HA 0.07 0.19 0.74 -0.75 4.39 4.63 1nl3A1 THR 555 HB 0.03 0.92 0.44 -0.04 4.32 5.67 1nl3A1 THR 555 HG23 0.16 -0.10 -0.09 -0.04 1.22 1.15 1nl3A1 GLU 556 H 0.01 0.12 0.19 -0.55 8.60 8.38 1nl3A1 GLU 556 HA 0.09 0.18 0.14 -0.75 4.29 3.95 1nl3A1 GLU 556 HB2 0.02 -0.15 0.26 -0.04 2.09 2.17 1nl3A1 GLU 556 HB3 0.02 0.13 0.29 -0.04 1.99 2.39 1nl3A1 GLU 556 HG2 -0.02 -0.06 -0.07 -0.04 2.34 2.14 1nl3A1 GLU 556 HG3 -0.03 0.12 -0.10 -0.04 2.34 2.29 1nl3A1 ARG 557 H 0.02 0.08 0.13 -0.55 8.46 8.14 1nl3A1 ARG 557 HA 0.03 0.14 0.69 -0.75 4.34 4.44 1nl3A1 ARG 557 HB2 -0.02 -0.08 0.09 -0.04 1.90 1.86 1nl3A1 ARG 557 HB3 -0.03 0.14 -0.05 -0.04 1.80 1.83 1nl3A1 ARG 557 HG2 -0.27 0.00 -0.02 -0.04 1.67 1.34 1nl3A1 ARG 557 HG3 -0.13 0.01 -0.13 -0.04 1.67 1.38 1nl3A1 ARG 557 HD2 -0.08 0.01 -0.09 -0.04 3.22 3.02 1nl3A1 ARG 557 HD3 -0.12 -0.02 -0.07 -0.04 3.22 2.96 1nl3A1 HIS 558 H 0.14 0.09 0.11 -0.55 8.41 8.20 1nl3A1 HIS 558 HA 0.07 0.17 0.55 -0.75 4.63 4.66 1nl3A1 HIS 558 HB2 0.05 -0.01 0.08 -0.04 3.26 3.35 1nl3A1 HIS 558 HB3 0.06 -0.03 0.15 -0.04 3.20 3.33 1nl3A1 HIS 558 HD2 0.07 -0.02 -0.05 -0.04 6.97 6.93 1nl3A1 HIS 558 HE1 0.23 0.07 -0.02 -0.04 7.75 7.99 1nl3A1 GLU 559 H 0.16 0.15 0.14 -0.55 8.60 8.50 1nl3A1 GLU 559 HA 0.07 0.13 0.26 -0.75 4.29 4.00 1nl3A1 GLU 559 HB2 0.08 -0.05 0.09 -0.04 2.09 2.17 1nl3A1 GLU 559 HB3 0.07 0.08 0.10 -0.04 1.99 2.19 1nl3A1 GLU 559 HG2 0.07 0.01 0.02 -0.04 2.34 2.40 1nl3A1 GLU 559 HG3 0.08 -0.03 0.07 -0.04 2.34 2.42 1nl3A1 SER 560 H 0.10 0.06 -0.57 -0.55 8.46 7.50 1nl3A1 SER 560 HA 0.02 0.22 0.40 -0.75 4.49 4.38 1nl3A1 SER 560 HB2 0.02 0.06 0.12 -0.04 3.95 4.12 1nl3A1 SER 560 HB3 0.04 0.19 -0.18 -0.04 3.93 3.95 1nl3A1 ARG 561 H -0.01 0.29 0.06 -0.55 8.46 8.25 1nl3A1 ARG 561 HA -0.04 0.07 0.45 -0.75 4.34 4.07 1nl3A1 ARG 561 HB2 -0.05 0.08 0.08 -0.04 1.90 1.97 1nl3A1 ARG 561 HB3 -0.03 0.01 0.06 -0.04 1.80 1.81 1nl3A1 ARG 561 HG2 -0.04 0.05 -0.15 -0.04 1.67 1.49 1nl3A1 ARG 561 HG3 -0.05 -0.07 -0.07 -0.04 1.67 1.44 1nl3A1 ARG 561 HD2 -0.10 -0.03 -0.00 -0.04 3.22 3.05 1nl3A1 ARG 561 HD3 -0.06 0.05 -0.02 -0.04 3.22 3.15 1nl3A1 ARG 562 H -0.00 0.11 -0.28 -0.55 8.46 7.73 1nl3A1 ARG 562 HA -0.01 0.13 0.36 -0.75 4.34 4.06 1nl3A1 ARG 562 HB2 -0.00 0.07 -0.02 -0.04 1.90 1.91 1nl3A1 ARG 562 HB3 0.00 -0.04 -0.02 -0.04 1.80 1.70 1nl3A1 ARG 562 HG2 -0.01 -0.02 -0.29 -0.04 1.67 1.32 1nl3A1 ARG 562 HG3 -0.00 -0.03 -0.10 -0.04 1.67 1.50 1nl3A1 ARG 562 HD2 0.00 0.08 -0.09 -0.04 3.22 3.17 1nl3A1 ARG 562 HD3 0.00 -0.04 -0.21 -0.04 3.22 2.94 1nl3A1 ILE 563 H -0.00 0.16 -0.26 -0.55 8.25 7.60 1nl3A1 ILE 563 HA -0.08 0.05 0.33 -0.75 4.18 3.73 1nl3A1 ILE 563 HB -0.04 0.01 0.09 -0.04 1.89 1.91 1nl3A1 ILE 563 HG12 -0.00 -0.07 -0.01 -0.04 1.49 1.36 1nl3A1 ILE 563 HG13 0.01 -0.00 -0.00 -0.04 1.21 1.18 1nl3A1 ILE 563 HG23 -0.39 0.02 -0.09 -0.04 0.93 0.42 1nl3A1 ILE 563 HD13 -0.03 0.02 -0.05 -0.04 0.88 0.78 1nl3A1 ASP 564 H 0.05 0.28 -0.12 -0.55 8.40 8.05 1nl3A1 ASP 564 HA 0.42 0.01 0.41 -0.75 4.63 4.72 1nl3A1 ASP 564 HB2 -0.06 0.23 0.15 -0.04 2.71 2.99 1nl3A1 ASP 564 HB3 -0.28 0.06 -0.04 -0.04 2.70 2.40 1nl3A1 ASN 565 H 0.01 0.45 -0.40 -0.55 8.53 8.04 1nl3A1 ASN 565 HA 0.06 0.05 0.39 -0.75 4.76 4.51 1nl3A1 ASN 565 HB2 -0.00 0.12 0.15 -0.04 2.88 3.11 1nl3A1 ASN 565 HB3 0.01 -0.03 -0.05 -0.04 2.79 2.69 1nl3A1 ASN 565 HD21 -0.02 -0.00 -0.08 -0.04 7.03 6.89 1nl3A1 ASN 565 HD22 -0.01 -0.09 -0.08 -0.04 7.74 7.52 1nl3A1 GLN 566 H -0.01 0.33 -0.15 -0.55 8.47 8.10 1nl3A1 GLN 566 HA 0.00 -0.02 0.32 -0.75 4.36 3.91 1nl3A1 GLN 566 HB2 -0.06 0.15 0.16 -0.04 2.15 2.36 1nl3A1 GLN 566 HB3 -0.03 -0.04 -0.03 -0.04 2.02 1.89 1nl3A1 GLN 566 HG2 -0.02 -0.10 -0.03 -0.04 2.40 2.21 1nl3A1 GLN 566 HG3 -0.02 0.19 -0.04 -0.04 2.39 2.47 1nl3A1 GLN 566 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.81 1nl3A1 GLN 566 HE22 -0.02 -0.04 -0.06 -0.04 7.69 7.54 1nl3A1 LEU 567 H 0.01 0.40 -0.17 -0.55 8.37 8.07 1nl3A1 LEU 567 HA 0.01 0.04 0.37 -0.75 4.35 4.02 1nl3A1 LEU 567 HB2 0.04 -0.06 0.06 -0.04 1.64 1.64 1nl3A1 LEU 567 HB3 0.20 0.13 0.14 -0.04 1.64 2.06 1nl3A1 LEU 567 HG -0.04 0.05 -0.22 -0.04 1.64 1.38 1nl3A1 LEU 567 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1nl3A1 LEU 567 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.65 1nl3A1 ARG 568 H 0.16 0.38 -0.07 -0.55 8.46 8.37 1nl3A1 ARG 568 HA 0.05 0.00 0.32 -0.75 4.34 3.97 1nl3A1 ARG 568 HB2 0.08 0.11 0.06 -0.04 1.90 2.11 1nl3A1 ARG 568 HB3 0.08 0.00 -0.04 -0.04 1.80 1.80 1nl3A1 ARG 568 HG2 0.26 -0.03 -0.03 -0.04 1.67 1.82 1nl3A1 ARG 568 HG3 0.32 0.16 0.05 -0.04 1.67 2.16 1nl3A1 ARG 568 HD2 0.08 -0.06 -0.09 -0.04 3.22 3.11 1nl3A1 ARG 568 HD3 0.09 0.04 -0.08 -0.04 3.22 3.23 1nl3A1 GLY 569 H 0.04 0.36 -0.54 -0.55 8.43 7.74 1nl3A1 GLY 569 HA2 0.02 0.08 0.25 -0.51 4.01 3.86 1nl3A1 GLY 569 HA3 0.02 -0.15 0.29 -0.51 4.01 3.67 1nl3A1 ARG 570 H 0.01 0.61 -0.47 -0.55 8.46 8.05 1nl3A1 ARG 570 HA 0.01 -0.10 0.59 -0.75 4.34 4.08 1nl3A1 ARG 570 HB2 -0.00 0.04 0.02 -0.04 1.90 1.92 1nl3A1 ARG 570 HB3 -0.00 -0.11 0.05 -0.04 1.80 1.69 1nl3A1 ARG 570 HG2 0.00 0.21 0.14 -0.04 1.67 1.98 1nl3A1 ARG 570 HG3 -0.00 -0.06 0.04 -0.04 1.67 1.60 1nl3A1 ARG 570 HD2 -0.00 -0.06 0.03 -0.04 3.22 3.15 1nl3A1 ARG 570 HD3 -0.00 -0.11 -0.06 -0.04 3.22 3.01 1nl3A1 SER 571 H 0.01 0.25 -0.07 -0.55 8.46 8.10 1nl3A1 SER 571 HA 0.02 0.03 0.62 -0.75 4.49 4.40 1nl3A1 SER 571 HB2 0.02 -0.05 -0.04 -0.04 3.95 3.83 1nl3A1 SER 571 HB3 0.03 0.09 -0.04 -0.04 3.93 3.96 1nl3A1 GLY 572 H 0.03 0.19 0.10 -0.55 8.43 8.20 1nl3A1 GLY 572 HA2 0.02 0.34 0.11 -0.51 4.01 3.98 1nl3A1 GLY 572 HA3 0.02 -0.05 0.16 -0.51 4.01 3.64 1nl3A1 ARG 573 H 0.02 0.08 -0.19 -0.55 8.46 7.82 1nl3A1 ARG 573 HA 0.02 0.08 0.44 -0.75 4.34 4.13 1nl3A1 ARG 573 HB2 0.03 0.03 0.10 -0.04 1.90 2.01 1nl3A1 ARG 573 HB3 0.03 -0.00 -0.13 -0.04 1.80 1.66 1nl3A1 ARG 573 HG2 0.03 -0.07 0.07 -0.04 1.67 1.66 1nl3A1 ARG 573 HG3 0.02 0.13 -0.06 -0.04 1.67 1.72 1nl3A1 ARG 573 HD2 0.02 -0.15 -0.14 -0.04 3.22 2.91 1nl3A1 ARG 573 HD3 0.03 0.17 -0.06 -0.04 3.22 3.31 1nl3A1 GLN 574 H 0.01 0.13 0.13 -0.55 8.47 8.21 1nl3A1 GLN 574 HA -0.02 -0.07 0.35 -0.75 4.36 3.87 1nl3A1 GLN 574 HB2 0.03 0.02 -0.14 -0.04 2.15 2.02 1nl3A1 GLN 574 HB3 -0.01 0.04 0.19 -0.04 2.02 2.20 1nl3A1 GLN 574 HG2 0.05 0.03 0.14 -0.04 2.40 2.58 1nl3A1 GLN 574 HG3 0.09 0.00 0.05 -0.04 2.39 2.49 1nl3A1 GLN 574 HE21 0.08 -0.08 0.08 -0.04 6.97 7.01 1nl3A1 GLN 574 HE22 0.13 0.25 0.17 -0.04 7.69 8.20 1nl3A1 GLY 575 H -0.01 0.16 -0.40 -0.55 8.43 7.64 1nl3A1 GLY 575 HA2 -0.01 0.18 0.25 -0.51 4.01 3.91 1nl3A1 GLY 575 HA3 -0.02 0.09 0.61 -0.51 4.01 4.18 1nl3A1 ASP 576 H 0.01 0.56 -0.35 -0.55 8.40 8.07 1nl3A1 ASP 576 HA 0.01 0.02 0.32 -0.75 4.63 4.23 1nl3A1 ASP 576 HB2 0.02 -0.11 0.01 -0.04 2.71 2.59 1nl3A1 ASP 576 HB3 0.02 0.14 0.02 -0.04 2.70 2.85 1nl3A1 PRO 577 HA 0.02 0.06 0.54 -0.51 4.44 4.55 1nl3A1 PRO 577 HB2 0.02 0.22 -0.25 -0.04 2.28 2.24 1nl3A1 PRO 577 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1nl3A1 PRO 577 HG2 0.02 -0.07 0.00 -0.04 2.03 1.94 1nl3A1 PRO 577 HG3 0.01 0.12 0.06 -0.04 2.03 2.18 1nl3A1 PRO 577 HD2 0.02 -0.02 0.22 -0.04 3.68 3.86 1nl3A1 PRO 577 HD3 0.01 0.16 0.13 -0.04 3.65 3.91 1nl3A1 GLY 578 H 0.04 0.27 0.25 -0.55 8.43 8.45 1nl3A1 GLY 578 HA2 0.07 0.36 0.38 -0.51 4.01 4.31 1nl3A1 GLY 578 HA3 0.05 -0.14 0.46 -0.51 4.01 3.87 1nl3A1 GLU 579 H 0.12 0.57 0.33 -0.55 8.60 9.08 1nl3A1 GLU 579 HA 0.10 0.19 0.99 -0.75 4.29 4.82 1nl3A1 GLU 579 HB2 0.13 0.07 -0.18 -0.04 2.09 2.06 1nl3A1 GLU 579 HB3 0.38 -0.04 0.06 -0.04 1.99 2.34 1nl3A1 GLU 579 HG2 0.15 0.09 0.16 -0.04 2.34 2.70 1nl3A1 GLU 579 HG3 0.09 -0.02 0.11 -0.04 2.34 2.48 1nl3A1 SER 580 H 0.09 0.54 0.37 -0.55 8.46 8.92 1nl3A1 SER 580 HA -0.08 0.31 1.06 -0.75 4.49 5.03 1nl3A1 SER 580 HB2 0.00 -0.01 0.18 -0.04 3.95 4.08 1nl3A1 SER 580 HB3 0.04 0.03 -0.01 -0.04 3.93 3.94 1nl3A1 ARG 581 H -0.11 0.73 0.42 -0.55 8.46 8.95 1nl3A1 ARG 581 HA 0.14 0.18 0.49 -0.75 4.34 4.39 1nl3A1 ARG 581 HB2 0.15 0.09 -0.11 -0.04 1.90 1.98 1nl3A1 ARG 581 HB3 0.19 -0.01 -0.04 -0.04 1.80 1.89 1nl3A1 ARG 581 HG2 -0.10 -0.06 -0.29 -0.04 1.67 1.18 1nl3A1 ARG 581 HG3 0.01 0.14 -0.07 -0.04 1.67 1.70 1nl3A1 ARG 581 HD2 0.11 0.00 -0.08 -0.04 3.22 3.21 1nl3A1 ARG 581 HD3 -0.31 -0.06 -0.09 -0.04 3.22 2.72 1nl3A1 PHE 582 H 0.28 0.23 0.06 -0.55 8.34 8.36 1nl3A1 PHE 582 HA 0.09 0.13 1.06 -0.75 4.62 5.15 1nl3A1 PHE 582 HB2 0.00 -0.04 0.04 -0.04 3.15 3.12 1nl3A1 PHE 582 HB3 0.03 -0.00 -0.26 -0.04 3.06 2.78 1nl3A1 PHE 582 HD2 0.02 0.02 -0.29 -0.04 7.28 6.98 1nl3A1 PHE 582 HE2 0.05 0.06 -0.01 -0.04 7.38 7.43 1nl3A1 PHE 582 HZ 0.17 0.02 0.10 -0.04 7.32 7.57 1nl3A1 TYR 583 H 0.30 0.93 0.31 -0.55 8.29 9.28 1nl3A1 TYR 583 HA 0.16 0.16 0.96 -0.75 4.56 5.09 1nl3A1 TYR 583 HB2 0.03 0.05 0.23 -0.04 3.06 3.33 1nl3A1 TYR 583 HB3 0.04 -0.03 0.05 -0.04 2.98 3.00 1nl3A1 TYR 583 HD2 0.09 -0.01 -0.07 -0.04 7.15 7.12 1nl3A1 TYR 583 HE2 0.17 0.02 -0.12 -0.04 6.85 6.88 1nl3A1 LEU 584 H 0.14 0.86 0.36 -0.55 8.37 9.18 1nl3A1 LEU 584 HA 0.08 0.18 0.92 -0.75 4.35 4.78 1nl3A1 LEU 584 HB2 0.04 0.05 -0.05 -0.04 1.64 1.64 1nl3A1 LEU 584 HB3 0.04 -0.09 0.07 -0.04 1.64 1.61 1nl3A1 LEU 584 HG 0.12 0.04 -0.45 -0.04 1.64 1.32 1nl3A1 LEU 584 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.74 1nl3A1 LEU 584 HD23 0.09 0.03 -0.17 -0.04 0.89 0.79 1nl3A1 SER 585 H 0.03 0.17 0.26 -0.55 8.46 8.37 1nl3A1 SER 585 HA 0.07 0.27 0.53 -0.75 4.49 4.60 1nl3A1 SER 585 HB2 0.05 0.09 -0.27 -0.04 3.95 3.78 1nl3A1 SER 585 HB3 0.03 0.15 -0.22 -0.04 3.93 3.85 1nl3A1 LEU 586 H 0.03 0.56 0.06 -0.55 8.37 8.48 1nl3A1 LEU 586 HA 0.02 0.03 0.54 -0.75 4.35 4.19 1nl3A1 LEU 586 HB2 0.02 0.17 0.10 -0.04 1.64 1.89 1nl3A1 LEU 586 HB3 0.02 0.10 0.25 -0.04 1.64 1.96 1nl3A1 LEU 586 HG 0.01 0.04 -0.00 -0.04 1.64 1.65 1nl3A1 LEU 586 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 1nl3A1 LEU 586 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 1nl3A1 GLY 587 H 0.01 0.00 -0.66 -0.55 8.43 7.24 1nl3A1 GLY 587 HA2 0.01 0.28 0.76 -0.51 4.01 4.55 1nl3A1 GLY 587 HA3 0.00 -0.06 0.26 -0.51 4.01 3.71 1nl3A1 ASP 588 H 0.01 0.31 -0.13 -0.55 8.40 8.05 1nl3A1 ASP 588 HA 0.01 0.13 0.63 -0.75 4.63 4.65 1nl3A1 ASP 588 HB2 0.02 -0.02 0.20 -0.04 2.71 2.87 1nl3A1 ASP 588 HB3 0.02 -0.07 0.18 -0.04 2.70 2.78 1nl3A1 GLU 589 H 0.02 0.15 0.16 -0.55 8.60 8.38 1nl3A1 GLU 589 HA 0.02 0.15 0.31 -0.75 4.29 4.01 1nl3A1 GLU 589 HB2 0.02 -0.02 0.16 -0.04 2.09 2.20 1nl3A1 GLU 589 HB3 0.03 -0.02 0.07 -0.04 1.99 2.03 1nl3A1 GLU 589 HG2 0.02 0.05 -0.08 -0.04 2.34 2.29 1nl3A1 GLU 589 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 1nl3A1 LEU 590 H 0.04 0.02 -0.22 -0.55 8.37 7.67 1nl3A1 LEU 590 HA 0.12 0.14 0.31 -0.75 4.35 4.17 1nl3A1 LEU 590 HB2 0.05 0.05 0.06 -0.04 1.64 1.77 1nl3A1 LEU 590 HB3 0.05 -0.09 0.05 -0.04 1.64 1.60 1nl3A1 LEU 590 HG 0.14 0.02 -0.19 -0.04 1.64 1.57 1nl3A1 LEU 590 HD13 0.09 0.04 -0.12 -0.04 0.93 0.90 1nl3A1 LEU 590 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.73 1nl3A1 MET 591 H 0.06 0.05 -0.17 -0.55 8.47 7.86 1nl3A1 MET 591 HA 0.13 0.05 0.40 -0.75 4.52 4.34 1nl3A1 MET 591 HB2 0.04 0.05 0.00 -0.04 2.15 2.20 1nl3A1 MET 591 HB3 0.05 -0.03 0.05 -0.04 2.03 2.06 1nl3A1 MET 591 HG2 0.03 -0.07 0.09 -0.04 2.63 2.64 1nl3A1 MET 591 HG3 0.02 0.05 0.03 -0.04 2.56 2.61 1nl3A1 MET 591 HE3 0.01 0.00 -0.12 -0.04 2.10 1.95 1nl3A1 ARG 592 H 0.05 0.52 -0.39 -0.55 8.46 8.09 1nl3A1 ARG 592 HA 0.02 -0.03 0.35 -0.75 4.34 3.93 1nl3A1 ARG 592 HB2 0.02 0.09 -0.14 -0.04 1.90 1.83 1nl3A1 ARG 592 HB3 -0.00 0.06 -0.10 -0.04 1.80 1.71 1nl3A1 ARG 592 HG2 0.00 0.00 0.06 -0.04 1.67 1.69 1nl3A1 ARG 592 HG3 0.01 -0.04 -0.04 -0.04 1.67 1.55 1nl3A1 ARG 592 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 1nl3A1 ARG 592 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1nl3A1 ARG 593 H 0.04 0.35 -0.24 -0.55 8.46 8.05 1nl3A1 ARG 593 HA -0.15 0.05 0.62 -0.75 4.34 4.10 1nl3A1 ARG 593 HB2 0.04 0.14 0.22 -0.04 1.90 2.26 1nl3A1 ARG 593 HB3 -0.49 -0.03 -0.02 -0.04 1.80 1.22 1nl3A1 ARG 593 HG2 -0.13 0.01 0.10 -0.04 1.67 1.61 1nl3A1 ARG 593 HG3 -0.03 -0.04 0.02 -0.04 1.67 1.57 1nl3A1 ARG 593 HD2 -0.07 0.01 0.02 -0.04 3.22 3.13 1nl3A1 ARG 593 HD3 -0.14 0.02 0.04 -0.04 3.22 3.09 1nl3A1 PHE 594 H 0.13 0.20 -0.58 -0.55 8.34 7.53 1nl3A1 PHE 594 HA -0.00 0.21 0.81 -0.75 4.62 4.88 1nl3A1 PHE 594 HB2 -0.00 -0.02 0.21 -0.04 3.15 3.30 1nl3A1 PHE 594 HB3 -0.00 -0.08 0.23 -0.04 3.06 3.16 1nl3A1 PHE 594 HD2 -0.00 0.12 0.02 -0.04 7.28 7.37 1nl3A1 PHE 594 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.32 1nl3A1 PHE 594 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.22 1nl3A1 ASN 595 H 0.21 0.11 0.19 -0.55 8.53 8.49 1nl3A1 ASN 595 HA 0.06 0.21 0.57 -0.75 4.76 4.85 1nl3A1 ASN 595 HB2 0.04 -0.02 0.17 -0.04 2.88 3.03 1nl3A1 ASN 595 HB3 0.08 0.07 0.07 -0.04 2.79 2.97 1nl3A1 ASN 595 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 1nl3A1 ASN 595 HD22 0.02 0.02 0.01 -0.04 7.74 7.74 1nl3A1 GLY 596 H 0.08 0.65 -0.18 -0.55 8.43 8.44 1nl3A1 GLY 596 HA2 0.03 -0.06 0.29 -0.51 4.01 3.76 1nl3A1 GLY 596 HA3 0.04 0.10 0.19 -0.51 4.01 3.83 1nl3A1 ALA 597 H 0.02 0.21 -0.18 -0.55 8.40 7.91 1nl3A1 ALA 597 HA 0.01 0.08 0.44 -0.75 4.34 4.12 1nl3A1 ALA 597 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1nl3A1 ALA 598 H 0.02 0.20 -0.14 -0.55 8.40 7.93 1nl3A1 ALA 598 HA 0.01 0.06 0.48 -0.75 4.34 4.14 1nl3A1 ALA 598 HB3 0.02 0.06 0.13 -0.04 1.41 1.57 1nl3A1 LEU 599 H 0.02 0.38 -0.21 -0.55 8.37 8.01 1nl3A1 LEU 599 HA 0.01 0.03 0.39 -0.75 4.35 4.02 1nl3A1 LEU 599 HB2 0.01 0.15 0.15 -0.04 1.64 1.92 1nl3A1 LEU 599 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.57 1nl3A1 LEU 599 HG -0.00 -0.05 -0.01 -0.04 1.64 1.54 1nl3A1 LEU 599 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 1nl3A1 LEU 599 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 1nl3A1 GLU 600 H 0.01 0.36 -0.17 -0.55 8.60 8.26 1nl3A1 GLU 600 HA 0.01 0.01 0.48 -0.75 4.29 4.03 1nl3A1 GLU 600 HB2 0.02 0.03 0.15 -0.04 2.09 2.25 1nl3A1 GLU 600 HB3 0.01 0.07 0.18 -0.04 1.99 2.21 1nl3A1 GLU 600 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 1nl3A1 GLU 600 HG3 0.01 0.10 -0.38 -0.04 2.34 2.03 1nl3A1 THR 601 H 0.01 0.38 -0.21 -0.55 8.28 7.92 1nl3A1 THR 601 HA 0.01 0.04 0.56 -0.75 4.39 4.24 1nl3A1 THR 601 HB 0.01 0.03 0.04 -0.04 4.32 4.35 1nl3A1 THR 601 HG23 0.00 -0.01 0.05 -0.04 1.22 1.22 1nl3A1 LEU 602 H 0.01 0.41 -0.09 -0.55 8.37 8.16 1nl3A1 LEU 602 HA 0.00 0.04 0.36 -0.75 4.35 3.99 1nl3A1 LEU 602 HB2 0.00 -0.00 0.12 -0.04 1.64 1.73 1nl3A1 LEU 602 HB3 0.00 0.17 0.23 -0.04 1.64 2.00 1nl3A1 LEU 602 HG -0.00 0.00 -0.25 -0.04 1.64 1.35 1nl3A1 LEU 602 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1nl3A1 LEU 602 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1nl3A1 LEU 603 H 0.00 0.55 -0.02 -0.55 8.37 8.36 1nl3A1 LEU 603 HA 0.00 0.01 0.24 -0.75 4.35 3.85 1nl3A1 LEU 603 HB2 0.01 0.07 0.17 -0.04 1.64 1.85 1nl3A1 LEU 603 HB3 0.01 0.04 -0.02 -0.04 1.64 1.62 1nl3A1 LEU 603 HG -0.00 0.03 -0.01 -0.04 1.64 1.61 1nl3A1 LEU 603 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 1nl3A1 LEU 603 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.75 1nl3A1 THR 604 H 0.01 0.51 -0.16 -0.55 8.28 8.10 1nl3A1 THR 604 HA 0.01 0.07 0.50 -0.75 4.39 4.21 1nl3A1 THR 604 HB 0.01 0.10 0.13 -0.04 4.32 4.52 1nl3A1 THR 604 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 1nl3A1 ARG 605 H 0.01 0.50 -0.14 -0.55 8.46 8.26 1nl3A1 ARG 605 HA 0.00 0.00 0.48 -0.75 4.34 4.07 1nl3A1 ARG 605 HB2 0.00 0.20 0.20 -0.04 1.90 2.27 1nl3A1 ARG 605 HB3 0.00 -0.07 0.06 -0.04 1.80 1.76 1nl3A1 ARG 605 HG2 0.00 -0.05 0.06 -0.04 1.67 1.65 1nl3A1 ARG 605 HG3 0.00 0.15 0.07 -0.04 1.67 1.85 1nl3A1 ARG 605 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1nl3A1 ARG 605 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 1nl3A1 LEU 606 H 0.00 0.31 -0.45 -0.55 8.37 7.68 1nl3A1 LEU 606 HA 0.00 0.12 0.72 -0.75 4.35 4.44 1nl3A1 LEU 606 HB2 0.00 0.09 0.12 -0.04 1.64 1.81 1nl3A1 LEU 606 HB3 -0.00 -0.06 0.15 -0.04 1.64 1.69 1nl3A1 LEU 606 HG 0.00 0.06 -0.10 -0.04 1.64 1.56 1nl3A1 LEU 606 HD13 -0.00 -0.04 -0.08 -0.04 0.93 0.76 1nl3A1 LEU 606 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 1nl3A1 ASN 607 H 0.01 0.52 -0.42 -0.55 8.53 8.09 1nl3A1 ASN 607 HA 0.01 0.08 0.29 -0.75 4.76 4.38 1nl3A1 ASN 607 HB2 0.00 0.10 0.15 -0.04 2.88 3.10 1nl3A1 ASN 607 HB3 0.01 -0.09 0.17 -0.04 2.79 2.83 1nl3A1 ASN 607 HD21 0.00 -0.03 -0.07 -0.04 7.03 6.90 1nl3A1 ASN 607 HD22 0.00 -0.00 -0.07 -0.04 7.74 7.62 1nl3A1 LEU 608 H 0.01 0.24 -0.27 -0.55 8.37 7.80 1nl3A1 LEU 608 HA 0.01 0.10 0.53 -0.75 4.35 4.23 1nl3A1 LEU 608 HB2 -0.00 0.00 0.04 -0.04 1.64 1.64 1nl3A1 LEU 608 HB3 0.00 -0.08 0.00 -0.04 1.64 1.52 1nl3A1 LEU 608 HG 0.00 0.17 -0.13 -0.04 1.64 1.64 1nl3A1 LEU 608 HD13 -0.01 0.00 0.01 -0.04 0.93 0.90 1nl3A1 LEU 608 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.73 1nl3A1 PRO 609 HA 0.03 0.06 0.53 -0.51 4.44 4.54 1nl3A1 PRO 609 HB2 0.04 -0.09 -0.00 -0.04 2.28 2.19 1nl3A1 PRO 609 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 1nl3A1 PRO 609 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 1nl3A1 PRO 609 HG3 0.02 0.12 0.11 -0.04 2.03 2.24 1nl3A1 PRO 609 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 1nl3A1 PRO 609 HD3 0.01 0.31 0.34 -0.04 3.65 4.27 1nl3A1 ASP 610 H 0.04 0.16 0.14 -0.55 8.40 8.20 1nl3A1 ASP 610 HA 0.06 0.05 0.31 -0.75 4.63 4.30 1nl3A1 ASP 610 HB2 0.05 0.04 0.12 -0.04 2.71 2.87 1nl3A1 ASP 610 HB3 0.06 -0.10 -0.04 -0.04 2.70 2.58 1nl3A1 ASP 611 H 0.08 0.08 -0.30 -0.55 8.40 7.72 1nl3A1 ASP 611 HA 0.30 0.09 0.57 -0.75 4.63 4.83 1nl3A1 ASP 611 HB2 0.14 0.07 0.10 -0.04 2.71 2.98 1nl3A1 ASP 611 HB3 0.08 -0.07 -0.01 -0.04 2.70 2.66 1nl3A1 VAL 612 H 0.07 0.41 -0.36 -0.55 8.24 7.82 1nl3A1 VAL 612 HA 0.03 0.19 0.86 -0.75 4.13 4.45 1nl3A1 VAL 612 HB 0.01 0.05 0.10 -0.04 2.12 2.24 1nl3A1 VAL 612 HG13 -0.02 0.03 -0.09 -0.04 0.97 0.86 1nl3A1 VAL 612 HG23 0.02 -0.03 -0.02 -0.04 0.95 0.88 1nl3A1 PRO 613 HA -0.55 0.16 0.48 -0.51 4.44 4.01 1nl3A1 PRO 613 HB2 -0.15 -0.00 -0.01 -0.04 2.28 2.08 1nl3A1 PRO 613 HB3 -0.31 -0.06 0.05 -0.04 2.02 1.66 1nl3A1 PRO 613 HG2 -0.08 0.05 0.06 -0.04 2.03 2.02 1nl3A1 PRO 613 HG3 -0.34 0.01 0.00 -0.04 2.03 1.67 1nl3A1 PRO 613 HD2 -0.04 0.07 0.21 -0.04 3.68 3.87 1nl3A1 PRO 613 HD3 0.02 0.36 0.21 -0.04 3.65 4.20 1nl3A1 ILE 614 H -0.21 0.64 0.32 -0.55 8.25 8.45 1nl3A1 ILE 614 HA -0.07 0.13 0.68 -0.75 4.18 4.17 1nl3A1 ILE 614 HB -0.08 -0.06 0.08 -0.04 1.89 1.79 1nl3A1 ILE 614 HG12 -0.03 -0.02 -0.06 -0.04 1.49 1.34 1nl3A1 ILE 614 HG13 -0.07 0.20 -0.08 -0.04 1.21 1.22 1nl3A1 ILE 614 HG23 -0.04 -0.05 -0.17 -0.04 0.93 0.63 1nl3A1 ILE 614 HD13 -0.03 -0.02 -0.28 -0.04 0.88 0.51 1nl3A1 GLU 615 H -0.05 0.33 0.06 -0.55 8.60 8.39 1nl3A1 GLU 615 HA -0.05 0.10 0.62 -0.75 4.29 4.20 1nl3A1 GLU 615 HB2 -0.04 0.00 0.15 -0.04 2.09 2.17 1nl3A1 GLU 615 HB3 -0.04 -0.00 0.07 -0.04 1.99 1.97 1nl3A1 GLU 615 HG2 -0.06 0.00 -0.29 -0.04 2.34 1.95 1nl3A1 GLU 615 HG3 -0.04 0.04 -0.01 -0.04 2.34 2.28 1nl3A1 ALA 616 H -0.04 0.23 -0.04 -0.55 8.40 8.00 1nl3A1 ALA 616 HA -0.03 0.21 0.65 -0.75 4.34 4.42 1nl3A1 ALA 616 HB3 -0.02 0.03 0.00 -0.04 1.41 1.38 1nl3A1 LYS 617 H -0.02 0.30 0.12 -0.55 8.42 8.26 1nl3A1 LYS 617 HA -0.03 0.07 0.39 -0.75 4.32 4.00 1nl3A1 LYS 617 HB2 -0.02 0.02 0.13 -0.04 1.87 1.96 1nl3A1 LYS 617 HB3 -0.02 0.05 0.04 -0.04 1.79 1.82 1nl3A1 LYS 617 HG2 -0.02 0.00 0.08 -0.04 1.46 1.48 1nl3A1 LYS 617 HG3 -0.02 0.08 0.04 -0.04 1.46 1.53 1nl3A1 LYS 617 HD2 -0.02 0.01 0.04 -0.04 1.69 1.67 1nl3A1 LYS 617 HD3 -0.03 -0.07 0.00 -0.04 1.68 1.55 1nl3A1 LYS 617 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1nl3A1 LYS 617 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 1nl3A1 MET 618 H -0.02 0.10 -0.29 -0.55 8.47 7.72 1nl3A1 MET 618 HA -0.02 0.13 0.48 -0.75 4.52 4.35 1nl3A1 MET 618 HB2 -0.02 0.04 0.06 -0.04 2.15 2.19 1nl3A1 MET 618 HB3 -0.02 0.01 -0.00 -0.04 2.03 1.98 1nl3A1 MET 618 HG2 -0.02 -0.02 0.08 -0.04 2.63 2.64 1nl3A1 MET 618 HG3 -0.01 0.06 0.00 -0.04 2.56 2.57 1nl3A1 MET 618 HE3 -0.00 0.02 -0.03 -0.04 2.10 2.05 1nl3A1 VAL 619 H -0.03 0.24 -0.16 -0.55 8.24 7.75 1nl3A1 VAL 619 HA -0.02 0.11 0.67 -0.75 4.13 4.13 1nl3A1 VAL 619 HB -0.03 0.03 0.05 -0.04 2.12 2.13 1nl3A1 VAL 619 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.78 1nl3A1 VAL 619 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 1nl3A1 THR 620 H -0.03 0.53 0.01 -0.55 8.28 8.24 1nl3A1 THR 620 HA -0.04 0.02 0.47 -0.75 4.39 4.08 1nl3A1 THR 620 HB -0.04 0.10 0.10 -0.04 4.32 4.45 1nl3A1 THR 620 HG23 -0.04 0.00 -0.05 -0.04 1.22 1.09 1nl3A1 ARG 621 H -0.04 0.54 -0.19 -0.55 8.46 8.22 1nl3A1 ARG 621 HA -0.05 0.02 0.42 -0.75 4.34 3.98 1nl3A1 ARG 621 HB2 -0.03 0.31 0.22 -0.04 1.90 2.36 1nl3A1 ARG 621 HB3 -0.03 0.09 0.05 -0.04 1.80 1.86 1nl3A1 ARG 621 HG2 -0.04 -0.04 -0.01 -0.04 1.67 1.54 1nl3A1 ARG 621 HG3 -0.04 -0.02 0.05 -0.04 1.67 1.62 1nl3A1 ARG 621 HD2 -0.03 0.00 -0.01 -0.04 3.22 3.14 1nl3A1 ARG 621 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 1nl3A1 ALA 622 H -0.04 0.28 -0.38 -0.55 8.40 7.71 1nl3A1 ALA 622 HA -0.07 0.05 0.29 -0.75 4.34 3.87 1nl3A1 ALA 622 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 1nl3A1 ILE 623 H -0.05 0.55 -0.13 -0.55 8.25 8.07 1nl3A1 ILE 623 HA -0.06 -0.02 0.56 -0.75 4.18 3.91 1nl3A1 ILE 623 HB -0.05 0.15 0.15 -0.04 1.89 2.10 1nl3A1 ILE 623 HG12 -0.02 -0.09 -0.01 -0.04 1.49 1.33 1nl3A1 ILE 623 HG13 -0.03 0.17 0.03 -0.04 1.21 1.34 1nl3A1 ILE 623 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 1nl3A1 ILE 623 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 1nl3A1 LYS 624 H -0.07 0.62 -0.02 -0.55 8.42 8.39 1nl3A1 LYS 624 HA -0.08 -0.04 0.42 -0.75 4.32 3.87 1nl3A1 LYS 624 HB2 -0.06 0.04 0.12 -0.04 1.87 1.93 1nl3A1 LYS 624 HB3 -0.07 0.18 0.15 -0.04 1.79 2.01 1nl3A1 LYS 624 HG2 -0.06 0.04 -0.02 -0.04 1.46 1.38 1nl3A1 LYS 624 HG3 -0.07 -0.05 -0.17 -0.04 1.46 1.14 1nl3A1 LYS 624 HD2 -0.07 -0.07 0.07 -0.04 1.69 1.58 1nl3A1 LYS 624 HD3 -0.06 0.04 0.01 -0.04 1.68 1.63 1nl3A1 LYS 624 HE2 -0.05 0.06 -0.01 -0.04 2.99 2.96 1nl3A1 LYS 624 HE3 -0.06 -0.03 -0.00 -0.04 2.99 2.86 1nl3A1 SER 625 H -0.11 0.42 -0.40 -0.55 8.46 7.83 1nl3A1 SER 625 HA -0.13 -0.01 0.24 -0.75 4.49 3.85 1nl3A1 SER 625 HB2 -0.09 -0.00 0.05 -0.04 3.95 3.86 1nl3A1 SER 625 HB3 -0.11 0.15 0.13 -0.04 3.93 4.06 1nl3A1 ALA 626 H -0.25 0.56 -0.02 -0.55 8.40 8.13 1nl3A1 ALA 626 HA -1.28 0.05 0.55 -0.75 4.34 2.90 1nl3A1 ALA 626 HB3 -0.20 0.02 0.09 -0.04 1.41 1.28 1nl3A1 GLN 627 H -0.13 0.50 -0.19 -0.55 8.47 8.10 1nl3A1 GLN 627 HA -0.02 0.01 0.29 -0.75 4.36 3.89 1nl3A1 GLN 627 HB2 -0.05 0.02 0.06 -0.04 2.15 2.13 1nl3A1 GLN 627 HB3 -0.06 0.15 0.08 -0.04 2.02 2.15 1nl3A1 GLN 627 HG2 -0.01 -0.10 -0.21 -0.04 2.40 2.03 1nl3A1 GLN 627 HG3 0.00 0.16 -0.11 -0.04 2.39 2.40 1nl3A1 GLN 627 HE21 -0.06 -0.07 -0.18 -0.04 6.97 6.63 1nl3A1 GLN 627 HE22 0.01 0.42 -0.19 -0.04 7.69 7.88 1nl3A1 THR 628 H -0.11 0.62 -0.02 -0.55 8.28 8.23 1nl3A1 THR 628 HA -0.04 -0.07 0.45 -0.75 4.39 3.97 1nl3A1 THR 628 HB -0.09 0.08 0.14 -0.04 4.32 4.41 1nl3A1 THR 628 HG23 -0.05 -0.01 -0.03 -0.04 1.22 1.08 1nl3A1 GLN 629 H -0.15 0.68 -0.14 -0.55 8.47 8.32 1nl3A1 GLN 629 HA 0.00 -0.02 0.47 -0.75 4.36 4.07 1nl3A1 GLN 629 HB2 -0.34 0.25 0.26 -0.04 2.15 2.29 1nl3A1 GLN 629 HB3 0.16 -0.02 -0.00 -0.04 2.02 2.12 1nl3A1 GLN 629 HG2 0.08 -0.03 0.07 -0.04 2.40 2.47 1nl3A1 GLN 629 HG3 -0.05 -0.04 0.06 -0.04 2.39 2.33 1nl3A1 GLN 629 HE21 -0.23 -0.07 -0.05 -0.04 6.97 6.58 1nl3A1 GLN 629 HE22 -0.36 0.20 -0.11 -0.04 7.69 7.37 1nl3A1 VAL 630 H 0.02 0.45 -0.16 -0.55 8.24 8.00 1nl3A1 VAL 630 HA 0.12 0.02 0.55 -0.75 4.13 4.07 1nl3A1 VAL 630 HB 0.06 0.15 0.21 -0.04 2.12 2.51 1nl3A1 VAL 630 HG13 0.08 -0.03 0.03 -0.04 0.97 1.01 1nl3A1 VAL 630 HG23 0.19 0.08 0.05 -0.04 0.95 1.23 1nl3A1 GLU 631 H 0.03 0.53 0.06 -0.55 8.60 8.67 1nl3A1 GLU 631 HA 0.06 -0.01 0.54 -0.75 4.29 4.12 1nl3A1 GLU 631 HB2 0.00 0.19 0.32 -0.04 2.09 2.56 1nl3A1 GLU 631 HB3 0.01 -0.01 0.04 -0.04 1.99 1.98 1nl3A1 GLU 631 HG2 0.02 -0.07 0.11 -0.04 2.34 2.36 1nl3A1 GLU 631 HG3 0.03 0.15 0.29 -0.04 2.34 2.77 1nl3A1 GLN 632 H 0.03 0.69 0.01 -0.55 8.47 8.66 1nl3A1 GLN 632 HA 0.08 -0.03 0.41 -0.75 4.36 4.06 1nl3A1 GLN 632 HB2 0.02 0.15 0.21 -0.04 2.15 2.49 1nl3A1 GLN 632 HB3 0.06 0.02 -0.00 -0.04 2.02 2.05 1nl3A1 GLN 632 HG2 -0.03 -0.00 0.03 -0.04 2.40 2.36 1nl3A1 GLN 632 HG3 0.00 0.00 0.02 -0.04 2.39 2.38 1nl3A1 GLN 632 HE21 -0.13 -0.01 0.01 -0.04 6.97 6.80 1nl3A1 GLN 632 HE22 0.03 0.03 0.02 -0.04 7.69 7.73 1nl3A1 GLN 633 H 0.08 0.63 -0.11 -0.55 8.47 8.53 1nl3A1 GLN 633 HA 0.08 -0.00 0.54 -0.75 4.36 4.22 1nl3A1 GLN 633 HB2 0.09 0.19 0.31 -0.04 2.15 2.70 1nl3A1 GLN 633 HB3 0.06 -0.03 0.03 -0.04 2.02 2.05 1nl3A1 GLN 633 HG2 0.05 -0.05 0.09 -0.04 2.40 2.45 1nl3A1 GLN 633 HG3 0.08 0.01 0.09 -0.04 2.39 2.52 1nl3A1 GLN 633 HE21 0.02 -0.02 0.02 -0.04 6.97 6.95 1nl3A1 GLN 633 HE22 0.03 -0.02 0.00 -0.04 7.69 7.66 1nl3A1 ASN 634 H 0.08 0.69 0.04 -0.55 8.53 8.79 1nl3A1 ASN 634 HA 0.04 -0.01 0.58 -0.75 4.76 4.62 1nl3A1 ASN 634 HB2 0.09 0.12 0.27 -0.04 2.88 3.32 1nl3A1 ASN 634 HB3 0.07 -0.07 0.08 -0.04 2.79 2.82 1nl3A1 ASN 634 HD21 0.06 -0.11 0.02 -0.04 7.03 6.96 1nl3A1 ASN 634 HD22 0.06 -0.02 -0.01 -0.04 7.74 7.73 1nl3A1 PHE 635 H 0.22 0.71 -0.03 -0.55 8.34 8.68 1nl3A1 PHE 635 HA 0.02 -0.02 0.42 -0.75 4.62 4.28 1nl3A1 PHE 635 HB2 0.02 -0.05 0.09 -0.04 3.15 3.16 1nl3A1 PHE 635 HB3 0.01 0.18 0.16 -0.04 3.06 3.38 1nl3A1 PHE 635 HD2 0.01 0.02 -0.06 -0.04 7.28 7.21 1nl3A1 PHE 635 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.31 1nl3A1 PHE 635 HZ 0.01 0.02 -0.02 -0.04 7.32 7.28 1nl3A1 GLU 636 H 0.12 0.47 -0.23 -0.55 8.60 8.42 1nl3A1 GLU 636 HA -0.10 0.01 0.47 -0.75 4.29 3.92 1nl3A1 GLU 636 HB2 0.04 0.12 0.21 -0.04 2.09 2.43 1nl3A1 GLU 636 HB3 0.02 -0.06 0.06 -0.04 1.99 1.97 1nl3A1 GLU 636 HG2 0.18 0.29 0.11 -0.04 2.34 2.88 1nl3A1 GLU 636 HG3 0.09 -0.04 0.03 -0.04 2.34 2.37 1nl3A1 VAL 637 H -0.01 0.54 0.04 -0.55 8.24 8.26 1nl3A1 VAL 637 HA -0.05 0.01 0.49 -0.75 4.13 3.83 1nl3A1 VAL 637 HB -0.01 0.09 0.27 -0.04 2.12 2.43 1nl3A1 VAL 637 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.87 1nl3A1 VAL 637 HG23 -0.01 0.02 0.10 -0.04 0.95 1.02 1nl3A1 ARG 638 H -0.07 0.59 -0.07 -0.55 8.46 8.36 1nl3A1 ARG 638 HA -0.06 0.03 0.37 -0.75 4.34 3.92 1nl3A1 ARG 638 HB2 -0.09 0.24 0.18 -0.04 1.90 2.19 1nl3A1 ARG 638 HB3 -0.22 0.03 0.01 -0.04 1.80 1.58 1nl3A1 ARG 638 HG2 -0.03 -0.04 -0.10 -0.04 1.67 1.46 1nl3A1 ARG 638 HG3 -0.00 -0.04 -0.05 -0.04 1.67 1.53 1nl3A1 ARG 638 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1nl3A1 ARG 638 HD3 0.05 0.10 0.06 -0.04 3.22 3.39 1nl3A1 LYS 639 H -0.34 0.58 -0.13 -0.55 8.42 7.97 1nl3A1 LYS 639 HA -0.20 -0.02 0.53 -0.75 4.32 3.88 1nl3A1 LYS 639 HB2 -0.54 0.19 0.23 -0.04 1.87 1.71 1nl3A1 LYS 639 HB3 -0.16 0.07 0.07 -0.04 1.79 1.73 1nl3A1 LYS 639 HG2 -0.11 -0.05 0.08 -0.04 1.46 1.33 1nl3A1 LYS 639 HG3 -0.28 -0.02 0.05 -0.04 1.46 1.17 1nl3A1 LYS 639 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1nl3A1 LYS 639 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 1nl3A1 LYS 639 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.97 1nl3A1 LYS 639 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1nl3A1 ASN 640 H -0.08 0.60 -0.14 -0.55 8.53 8.36 1nl3A1 ASN 640 HA 0.05 -0.01 0.62 -0.75 4.76 4.67 1nl3A1 ASN 640 HB2 -0.05 0.14 0.26 -0.04 2.88 3.19 1nl3A1 ASN 640 HB3 -0.07 -0.05 0.03 -0.04 2.79 2.66 1nl3A1 ASN 640 HD21 -0.01 -0.06 -0.01 -0.04 7.03 6.91 1nl3A1 ASN 640 HD22 -0.03 0.00 -0.05 -0.04 7.74 7.61 1nl3A1 VAL 641 H -0.05 0.66 0.02 -0.55 8.24 8.32 1nl3A1 VAL 641 HA -0.03 0.02 0.41 -0.75 4.13 3.77 1nl3A1 VAL 641 HB -0.03 0.12 0.17 -0.04 2.12 2.34 1nl3A1 VAL 641 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 1nl3A1 VAL 641 HG23 -0.04 0.05 0.05 -0.04 0.95 0.98 1nl3A1 LEU 642 H -0.03 0.40 -0.26 -0.55 8.37 7.93 1nl3A1 LEU 642 HA 0.01 -0.02 0.35 -0.75 4.35 3.94 1nl3A1 LEU 642 HB2 -0.03 -0.04 0.06 -0.04 1.64 1.58 1nl3A1 LEU 642 HB3 -0.06 0.14 0.13 -0.04 1.64 1.81 1nl3A1 LEU 642 HG -0.04 0.03 -0.26 -0.04 1.64 1.32 1nl3A1 LEU 642 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.79 1nl3A1 LEU 642 HD23 -0.10 0.02 -0.04 -0.04 0.89 0.72 1nl3A1 LYS 643 H 0.00 0.50 -0.04 -0.55 8.42 8.33 1nl3A1 LYS 643 HA -0.02 0.01 0.49 -0.75 4.32 4.05 1nl3A1 LYS 643 HB2 0.08 0.19 0.28 -0.04 1.87 2.39 1nl3A1 LYS 643 HB3 0.02 -0.04 -0.04 -0.04 1.79 1.69 1nl3A1 LYS 643 HG2 -0.03 -0.05 0.08 -0.04 1.46 1.42 1nl3A1 LYS 643 HG3 -0.01 0.09 0.10 -0.04 1.46 1.60 1nl3A1 LYS 643 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 1nl3A1 LYS 643 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 1nl3A1 LYS 643 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1nl3A1 LYS 643 HE3 0.03 0.08 -0.11 -0.04 2.99 2.96 1nl3A1 TYR 644 H 0.24 0.52 -0.26 -0.55 8.29 8.23 1nl3A1 TYR 644 HA 0.01 0.04 0.50 -0.75 4.56 4.36 1nl3A1 TYR 644 HB2 -0.12 0.15 0.12 -0.04 3.06 3.18 1nl3A1 TYR 644 HB3 -0.19 -0.04 0.04 -0.04 2.98 2.75 1nl3A1 TYR 644 HD2 -0.61 0.11 0.05 -0.04 7.15 6.65 1nl3A1 TYR 644 HE2 -0.32 -0.01 -0.03 -0.04 6.85 6.46 1nl3A1 ASP 645 H 0.07 0.30 -0.26 -0.55 8.40 7.96 1nl3A1 ASP 645 HA 0.06 0.03 0.44 -0.75 4.63 4.41 1nl3A1 ASP 645 HB2 0.04 0.19 0.15 -0.04 2.71 3.04 1nl3A1 ASP 645 HB3 0.03 0.07 0.13 -0.04 2.70 2.88 1nl3A1 GLU 646 H 0.01 0.51 -0.22 -0.55 8.60 8.35 1nl3A1 GLU 646 HA 0.01 0.01 0.31 -0.75 4.29 3.86 1nl3A1 GLU 646 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 1nl3A1 GLU 646 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 1nl3A1 GLU 646 HG2 -0.01 0.24 0.09 -0.04 2.34 2.62 1nl3A1 GLU 646 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 1nl3A1 VAL 647 H 0.01 0.28 -0.22 -0.55 8.24 7.76 1nl3A1 VAL 647 HA -0.05 0.03 0.34 -0.75 4.13 3.70 1nl3A1 VAL 647 HB -0.02 0.10 0.09 -0.04 2.12 2.25 1nl3A1 VAL 647 HG13 -0.80 0.00 -0.08 -0.04 0.97 0.06 1nl3A1 VAL 647 HG23 -0.04 0.01 0.05 -0.04 0.95 0.94 1nl3A1 MET 648 H 0.01 0.29 -0.20 -0.55 8.47 8.02 1nl3A1 MET 648 HA -0.05 0.06 0.43 -0.75 4.52 4.20 1nl3A1 MET 648 HB2 0.03 0.07 0.11 -0.04 2.15 2.33 1nl3A1 MET 648 HB3 0.04 -0.01 0.00 -0.04 2.03 2.03 1nl3A1 MET 648 HG2 0.02 0.03 -0.01 -0.04 2.63 2.63 1nl3A1 MET 648 HG3 -0.04 -0.01 -0.03 -0.04 2.56 2.45 1nl3A1 MET 648 HE3 -0.12 -0.01 -0.02 -0.04 2.10 1.91 1nl3A1 ASN 649 H 0.01 0.60 -0.14 -0.55 8.53 8.45 1nl3A1 ASN 649 HA 0.02 0.01 0.39 -0.75 4.76 4.42 1nl3A1 ASN 649 HB2 0.02 0.06 0.06 -0.04 2.88 2.98 1nl3A1 ASN 649 HB3 0.00 0.06 0.10 -0.04 2.79 2.91 1nl3A1 ASN 649 HD21 -0.01 0.07 -0.06 -0.04 7.03 7.00 1nl3A1 ASN 649 HD22 -0.01 0.02 -0.10 -0.04 7.74 7.61 1nl3A1 GLN 650 H -0.01 0.58 -0.06 -0.55 8.47 8.43 1nl3A1 GLN 650 HA -0.03 0.03 0.48 -0.75 4.36 4.09 1nl3A1 GLN 650 HB2 0.05 0.13 0.14 -0.04 2.15 2.43 1nl3A1 GLN 650 HB3 -0.00 -0.05 -0.02 -0.04 2.02 1.91 1nl3A1 GLN 650 HG2 0.03 0.15 0.08 -0.04 2.40 2.62 1nl3A1 GLN 650 HG3 0.07 -0.05 0.01 -0.04 2.39 2.38 1nl3A1 GLN 650 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.91 1nl3A1 GLN 650 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.60 1nl3A1 GLN 651 H -0.13 0.36 -0.22 -0.55 8.47 7.94 1nl3A1 GLN 651 HA -0.62 -0.01 0.38 -0.75 4.36 3.36 1nl3A1 GLN 651 HB2 0.02 0.12 0.22 -0.04 2.15 2.46 1nl3A1 GLN 651 HB3 0.10 -0.05 0.04 -0.04 2.02 2.07 1nl3A1 GLN 651 HG2 -1.86 -0.06 0.05 -0.04 2.40 0.50 1nl3A1 GLN 651 HG3 -0.44 0.16 0.10 -0.04 2.39 2.17 1nl3A1 GLN 651 HE21 -0.24 0.04 -0.24 -0.04 6.97 6.49 1nl3A1 GLN 651 HE22 -0.87 -0.01 -0.11 -0.04 7.69 6.66 1nl3A1 ARG 652 H -0.04 0.61 -0.09 -0.55 8.46 8.39 1nl3A1 ARG 652 HA -0.67 -0.01 0.36 -0.75 4.34 3.27 1nl3A1 ARG 652 HB2 -1.17 -0.02 0.09 -0.04 1.90 0.75 1nl3A1 ARG 652 HB3 0.23 -0.02 0.08 -0.04 1.80 2.05 1nl3A1 ARG 652 HG2 -0.06 0.16 0.17 -0.04 1.67 1.91 1nl3A1 ARG 652 HG3 -0.23 0.00 -0.08 -0.04 1.67 1.32 1nl3A1 ARG 652 HD2 0.18 -0.01 0.02 -0.04 3.22 3.37 1nl3A1 ARG 652 HD3 0.16 -0.06 -0.00 -0.04 3.22 3.28 1nl3A1 LYS 653 H -0.16 0.44 -0.26 -0.55 8.42 7.89 1nl3A1 LYS 653 HA -0.05 0.03 0.53 -0.75 4.32 4.07 1nl3A1 LYS 653 HB2 -0.05 0.07 0.17 -0.04 1.87 2.02 1nl3A1 LYS 653 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.76 1nl3A1 LYS 653 HG2 -0.03 -0.03 0.09 -0.04 1.46 1.45 1nl3A1 LYS 653 HG3 -0.03 0.03 0.06 -0.04 1.46 1.48 1nl3A1 LYS 653 HD2 0.02 -0.02 0.01 -0.04 1.69 1.65 1nl3A1 LYS 653 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 1nl3A1 LYS 653 HE2 -0.02 0.05 -0.04 -0.04 2.99 2.94 1nl3A1 LYS 653 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.83 1nl3A1 VAL 654 H -0.08 0.42 -0.05 -0.55 8.24 7.98 1nl3A1 VAL 654 HA -0.02 -0.00 0.46 -0.75 4.13 3.81 1nl3A1 VAL 654 HB 0.14 0.19 0.20 -0.04 2.12 2.61 1nl3A1 VAL 654 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.82 1nl3A1 VAL 654 HG23 0.08 0.00 0.06 -0.04 0.95 1.05 1nl3A1 ILE 655 H -0.34 0.43 -0.08 -0.55 8.25 7.70 1nl3A1 ILE 655 HA -0.24 -0.03 0.30 -0.75 4.18 3.46 1nl3A1 ILE 655 HB -1.17 0.04 0.14 -0.04 1.89 0.87 1nl3A1 ILE 655 HG12 -0.63 0.12 0.04 -0.04 1.49 0.99 1nl3A1 ILE 655 HG13 -1.59 -0.03 -0.00 -0.04 1.21 -0.46 1nl3A1 ILE 655 HG23 -0.73 -0.00 -0.10 -0.04 0.93 0.05 1nl3A1 ILE 655 HD13 -0.21 -0.02 -0.03 -0.04 0.88 0.58 1nl3A1 TYR 656 H -0.27 0.88 0.01 -0.55 8.29 8.36 1nl3A1 TYR 656 HA -0.13 0.01 0.45 -0.75 4.56 4.14 1nl3A1 TYR 656 HB2 -0.04 0.07 0.20 -0.04 3.06 3.24 1nl3A1 TYR 656 HB3 -0.07 -0.07 0.04 -0.04 2.98 2.84 1nl3A1 TYR 656 HD2 -0.05 -0.06 -0.05 -0.04 7.15 6.95 1nl3A1 TYR 656 HE2 0.16 -0.02 -0.02 -0.04 6.85 6.93 1nl3A1 ALA 657 H 0.03 0.68 -0.12 -0.55 8.40 8.44 1nl3A1 ALA 657 HA 0.02 -0.05 0.41 -0.75 4.34 3.96 1nl3A1 ALA 657 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1nl3A1 GLU 658 H -0.04 0.49 -0.16 -0.55 8.60 8.35 1nl3A1 GLU 658 HA -0.03 -0.06 0.44 -0.75 4.29 3.89 1nl3A1 GLU 658 HB2 -0.07 0.15 0.21 -0.04 2.09 2.35 1nl3A1 GLU 658 HB3 -0.04 -0.09 -0.01 -0.04 1.99 1.81 1nl3A1 GLU 658 HG2 -0.06 0.24 0.06 -0.04 2.34 2.54 1nl3A1 GLU 658 HG3 -0.08 -0.06 0.00 -0.04 2.34 2.16 1nl3A1 ARG 659 H -0.03 0.55 0.06 -0.55 8.46 8.49 1nl3A1 ARG 659 HA -0.01 -0.07 0.35 -0.75 4.34 3.86 1nl3A1 ARG 659 HB2 -0.03 0.08 0.10 -0.04 1.90 2.01 1nl3A1 ARG 659 HB3 -0.02 0.01 0.03 -0.04 1.80 1.78 1nl3A1 ARG 659 HG2 -0.02 -0.13 0.08 -0.04 1.67 1.55 1nl3A1 ARG 659 HG3 -0.00 0.13 -0.02 -0.04 1.67 1.74 1nl3A1 ARG 659 HD2 0.04 -0.09 0.01 -0.04 3.22 3.14 1nl3A1 ARG 659 HD3 0.04 -0.04 -0.01 -0.04 3.22 3.17 1nl3A1 ARG 660 H -0.02 0.64 -0.23 -0.55 8.46 8.30 1nl3A1 ARG 660 HA -0.03 -0.02 0.35 -0.75 4.34 3.89 1nl3A1 ARG 660 HB2 -0.01 0.18 0.15 -0.04 1.90 2.18 1nl3A1 ARG 660 HB3 -0.01 -0.06 -0.04 -0.04 1.80 1.65 1nl3A1 ARG 660 HG2 -0.04 -0.04 -0.05 -0.04 1.67 1.50 1nl3A1 ARG 660 HG3 -0.05 0.04 -0.03 -0.04 1.67 1.60 1nl3A1 ARG 660 HD2 0.01 0.01 -0.08 -0.04 3.22 3.11 1nl3A1 ARG 660 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.07 1nl3A1 ARG 661 H -0.01 0.41 0.05 -0.55 8.46 8.35 1nl3A1 ARG 661 HA -0.01 -0.05 0.41 -0.75 4.34 3.93 1nl3A1 ARG 661 HB2 -0.02 0.31 0.20 -0.04 1.90 2.36 1nl3A1 ARG 661 HB3 -0.02 -0.08 -0.07 -0.04 1.80 1.58 1nl3A1 ARG 661 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.63 1nl3A1 ARG 661 HG3 -0.02 0.12 0.07 -0.04 1.67 1.80 1nl3A1 ARG 661 HD2 -0.02 -0.06 -0.06 -0.04 3.22 3.04 1nl3A1 ARG 661 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1nl3A1 ILE 662 H -0.01 0.50 -0.25 -0.55 8.25 7.93 1nl3A1 ILE 662 HA -0.01 -0.04 0.37 -0.75 4.18 3.75 1nl3A1 ILE 662 HB -0.00 0.20 0.16 -0.04 1.89 2.21 1nl3A1 ILE 662 HG12 -0.01 -0.07 0.02 -0.04 1.49 1.39 1nl3A1 ILE 662 HG13 -0.01 0.01 0.00 -0.04 1.21 1.16 1nl3A1 ILE 662 HG23 0.00 -0.04 -0.05 -0.04 0.93 0.80 1nl3A1 ILE 662 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64 1nl3A1 LEU 663 H -0.01 0.77 0.07 -0.55 8.37 8.65 1nl3A1 LEU 663 HA 0.00 -0.05 0.25 -0.75 4.35 3.80 1nl3A1 LEU 663 HB2 -0.02 0.13 0.10 -0.04 1.64 1.81 1nl3A1 LEU 663 HB3 -0.02 -0.17 -0.02 -0.04 1.64 1.39 1nl3A1 LEU 663 HG -0.02 0.14 -0.11 -0.04 1.64 1.61 1nl3A1 LEU 663 HD13 -0.04 0.01 -0.37 -0.04 0.93 0.48 1nl3A1 LEU 663 HD23 0.02 -0.05 -0.21 -0.04 0.89 0.61 1nl3A1 GLU 664 H -0.01 0.50 -0.67 -0.55 8.60 7.88 1nl3A1 GLU 664 HA -0.01 0.09 0.70 -0.75 4.29 4.31 1nl3A1 GLU 664 HB2 -0.01 0.18 -0.01 -0.04 2.09 2.22 1nl3A1 GLU 664 HB3 -0.01 -0.10 0.15 -0.04 1.99 1.99 1nl3A1 GLU 664 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1nl3A1 GLU 664 HG3 -0.01 0.00 -0.13 -0.04 2.34 2.16 1nl3A1 GLY 665 H -0.01 0.47 -0.22 -0.55 8.43 8.13 1nl3A1 GLY 665 HA2 -0.00 0.01 0.34 -0.51 4.01 3.84 1nl3A1 GLY 665 HA3 -0.00 -0.04 0.26 -0.51 4.01 3.72 1nl3A1 GLU 666 H -0.01 0.26 -0.51 -0.55 8.60 7.79 1nl3A1 GLU 666 HA -0.01 -0.00 0.46 -0.75 4.29 3.98 1nl3A1 GLU 666 HB2 -0.01 0.12 0.06 -0.04 2.09 2.22 1nl3A1 GLU 666 HB3 -0.01 -0.04 -0.14 -0.04 1.99 1.75 1nl3A1 GLU 666 HG2 -0.01 -0.01 -0.13 -0.04 2.34 2.14 1nl3A1 GLU 666 HG3 -0.01 -0.07 0.09 -0.04 2.34 2.31 1nl3A1 ASN 667 H -0.01 0.13 0.17 -0.55 8.53 8.27 1nl3A1 ASN 667 HA -0.01 0.11 0.71 -0.75 4.76 4.81 1nl3A1 ASN 667 HB2 -0.01 0.11 0.15 -0.04 2.88 3.09 1nl3A1 ASN 667 HB3 -0.01 0.02 0.23 -0.04 2.79 2.99 1nl3A1 ASN 667 HD21 0.00 -0.03 0.04 -0.04 7.03 7.00 1nl3A1 ASN 667 HD22 -0.00 0.11 0.08 -0.04 7.74 7.88 1nl3A1 LEU 668 H -0.01 0.26 0.17 -0.55 8.37 8.24 1nl3A1 LEU 668 HA -0.02 0.18 0.72 -0.75 4.35 4.48 1nl3A1 LEU 668 HB2 -0.02 0.06 0.01 -0.04 1.64 1.66 1nl3A1 LEU 668 HB3 -0.03 -0.09 0.12 -0.04 1.64 1.59 1nl3A1 LEU 668 HG -0.02 0.20 -0.28 -0.04 1.64 1.51 1nl3A1 LEU 668 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 1nl3A1 LEU 668 HD23 -0.02 0.01 -0.19 -0.04 0.89 0.64 1nl3A1 LYS 669 H -0.01 0.15 -0.18 -0.55 8.42 7.82 1nl3A1 LYS 669 HA 0.01 0.09 0.35 -0.75 4.32 4.02 1nl3A1 LYS 669 HB2 0.02 0.03 0.09 -0.04 1.87 1.97 1nl3A1 LYS 669 HB3 -0.00 0.01 0.07 -0.04 1.79 1.83 1nl3A1 LYS 669 HG2 0.00 0.04 -0.05 -0.04 1.46 1.41 1nl3A1 LYS 669 HG3 -0.02 0.01 -0.34 -0.04 1.46 1.07 1nl3A1 LYS 669 HD2 0.10 -0.01 0.00 -0.04 1.69 1.74 1nl3A1 LYS 669 HD3 0.05 -0.00 -0.00 -0.04 1.68 1.69 1nl3A1 LYS 669 HE2 0.02 0.02 -0.04 -0.04 2.99 2.94 1nl3A1 LYS 669 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.94 1nl3A1 ASP 670 H -0.04 0.15 -0.25 -0.55 8.40 7.72 1nl3A1 ASP 670 HA -0.07 0.08 0.40 -0.75 4.63 4.29 1nl3A1 ASP 670 HB2 -0.04 0.03 0.06 -0.04 2.71 2.72 1nl3A1 ASP 670 HB3 -0.05 0.04 -0.03 -0.04 2.70 2.62 1nl3A1 GLN 671 H -0.05 0.11 -0.13 -0.55 8.47 7.84 1nl3A1 GLN 671 HA -0.07 0.03 0.46 -0.75 4.36 4.03 1nl3A1 GLN 671 HB2 -0.06 0.08 0.03 -0.04 2.15 2.16 1nl3A1 GLN 671 HB3 -0.05 0.03 0.07 -0.04 2.02 2.02 1nl3A1 GLN 671 HG2 -0.04 -0.11 0.14 -0.04 2.40 2.35 1nl3A1 GLN 671 HG3 -0.04 0.08 0.03 -0.04 2.39 2.42 1nl3A1 GLN 671 HE21 -0.03 0.03 0.00 -0.04 6.97 6.94 1nl3A1 GLN 671 HE22 -0.03 0.07 0.08 -0.04 7.69 7.76 1nl3A1 ALA 672 H -0.08 0.80 -0.03 -0.55 8.40 8.54 1nl3A1 ALA 672 HA -0.13 0.03 0.40 -0.75 4.34 3.89 1nl3A1 ALA 672 HB3 -0.12 0.04 0.07 -0.04 1.41 1.36 1nl3A1 LEU 673 H -0.23 0.51 -0.14 -0.55 8.37 7.97 1nl3A1 LEU 673 HA -0.42 -0.01 0.33 -0.75 4.35 3.50 1nl3A1 LEU 673 HB2 -0.17 0.09 0.17 -0.04 1.64 1.68 1nl3A1 LEU 673 HB3 -0.19 -0.06 0.02 -0.04 1.64 1.38 1nl3A1 LEU 673 HG -0.51 0.04 0.06 -0.04 1.64 1.18 1nl3A1 LEU 673 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 1nl3A1 LEU 673 HD23 -0.37 -0.01 0.01 -0.04 0.89 0.47 1nl3A1 ASP 674 H -0.13 0.62 -0.09 -0.55 8.40 8.25 1nl3A1 ASP 674 HA -0.10 -0.01 0.56 -0.75 4.63 4.33 1nl3A1 ASP 674 HB2 -0.08 0.05 0.13 -0.04 2.71 2.77 1nl3A1 ASP 674 HB3 -0.08 0.08 0.14 -0.04 2.70 2.80 1nl3A1 MET 675 H -0.12 0.67 -0.02 -0.55 8.47 8.45 1nl3A1 MET 675 HA -0.10 -0.02 0.54 -0.75 4.52 4.18 1nl3A1 MET 675 HB2 -0.12 0.24 0.22 -0.04 2.15 2.44 1nl3A1 MET 675 HB3 -0.10 -0.03 0.06 -0.04 2.03 1.92 1nl3A1 MET 675 HG2 -0.08 -0.08 0.06 -0.04 2.63 2.49 1nl3A1 MET 675 HG3 -0.09 0.19 0.08 -0.04 2.56 2.70 1nl3A1 MET 675 HE3 -0.06 -0.02 -0.11 -0.04 2.10 1.87 1nl3A1 VAL 676 H -0.18 0.56 -0.06 -0.55 8.24 8.01 1nl3A1 VAL 676 HA -0.08 -0.00 0.39 -0.75 4.13 3.69 1nl3A1 VAL 676 HB -0.22 0.15 0.14 -0.04 2.12 2.16 1nl3A1 VAL 676 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 1nl3A1 VAL 676 HG23 -0.38 0.11 0.00 -0.04 0.95 0.64 1nl3A1 ARG 677 H -0.13 0.66 -0.13 -0.55 8.46 8.31 1nl3A1 ARG 677 HA -0.09 -0.04 0.50 -0.75 4.34 3.96 1nl3A1 ARG 677 HB2 -0.10 0.08 0.16 -0.04 1.90 2.00 1nl3A1 ARG 677 HB3 -0.09 0.13 0.22 -0.04 1.80 2.02 1nl3A1 ARG 677 HG2 -0.07 -0.07 0.00 -0.04 1.67 1.50 1nl3A1 ARG 677 HG3 -0.07 -0.04 0.02 -0.04 1.67 1.54 1nl3A1 ARG 677 HD2 -0.05 -0.04 -0.02 -0.04 3.22 3.07 1nl3A1 ARG 677 HD3 -0.06 0.02 0.01 -0.04 3.22 3.14 1nl3A1 ASP 678 H -0.10 0.98 0.04 -0.55 8.40 8.78 1nl3A1 ASP 678 HA -0.09 -0.04 0.40 -0.75 4.63 4.15 1nl3A1 ASP 678 HB2 -0.09 0.26 0.27 -0.04 2.71 3.11 1nl3A1 ASP 678 HB3 -0.10 -0.00 0.12 -0.04 2.70 2.67 1nl3A1 VAL 679 H -0.12 0.86 -0.03 -0.55 8.24 8.40 1nl3A1 VAL 679 HA -0.25 -0.00 0.40 -0.75 4.13 3.53 1nl3A1 VAL 679 HB -0.11 0.08 0.07 -0.04 2.12 2.13 1nl3A1 VAL 679 HG13 -0.35 -0.02 -0.05 -0.04 0.97 0.50 1nl3A1 VAL 679 HG23 -0.12 0.10 -0.09 -0.04 0.95 0.80 1nl3A1 ILE 680 H -0.09 0.57 -0.10 -0.55 8.25 8.08 1nl3A1 ILE 680 HA 0.05 -0.01 0.44 -0.75 4.18 3.91 1nl3A1 ILE 680 HB -0.07 0.11 0.16 -0.04 1.89 2.06 1nl3A1 ILE 680 HG12 0.10 -0.07 0.04 -0.04 1.49 1.52 1nl3A1 ILE 680 HG13 -0.02 0.09 0.13 -0.04 1.21 1.36 1nl3A1 ILE 680 HG23 -0.03 -0.03 -0.08 -0.04 0.93 0.75 1nl3A1 ILE 680 HD13 -0.27 -0.01 -0.03 -0.04 0.88 0.52 1nl3A1 THR 681 H -0.09 0.59 -0.26 -0.55 8.28 7.97 1nl3A1 THR 681 HA -0.06 -0.04 0.36 -0.75 4.39 3.90 1nl3A1 THR 681 HB -0.07 0.17 0.15 -0.04 4.32 4.52 1nl3A1 THR 681 HG23 -0.05 -0.03 -0.02 -0.04 1.22 1.08 1nl3A1 ALA 682 H -0.13 0.45 -0.16 -0.55 8.40 8.02 1nl3A1 ALA 682 HA -0.06 0.03 0.40 -0.75 4.34 3.95 1nl3A1 ALA 682 HB3 -0.15 0.03 0.09 -0.04 1.41 1.34 1nl3A1 TYR 683 H -0.09 0.47 -0.16 -0.55 8.29 7.95 1nl3A1 TYR 683 HA -0.04 0.03 0.43 -0.75 4.56 4.22 1nl3A1 TYR 683 HB2 -0.06 0.15 0.17 -0.04 3.06 3.28 1nl3A1 TYR 683 HB3 -0.07 -0.05 -0.04 -0.04 2.98 2.78 1nl3A1 TYR 683 HD2 -0.03 -0.02 -0.04 -0.04 7.15 7.03 1nl3A1 TYR 683 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.74 1nl3A1 VAL 684 H 0.03 0.52 -0.13 -0.55 8.24 8.10 1nl3A1 VAL 684 HA -0.08 -0.04 0.37 -0.75 4.13 3.62 1nl3A1 VAL 684 HB -0.07 0.18 0.17 -0.04 2.12 2.36 1nl3A1 VAL 684 HG13 -0.14 -0.02 -0.13 -0.04 0.97 0.64 1nl3A1 VAL 684 HG23 -0.07 0.09 0.05 -0.04 0.95 0.98 1nl3A1 ASP 685 H -0.05 0.72 -0.01 -0.55 8.40 8.52 1nl3A1 ASP 685 HA -0.07 0.11 0.33 -0.75 4.63 4.24 1nl3A1 ASP 685 HB2 -0.04 0.08 0.14 -0.04 2.71 2.84 1nl3A1 ASP 685 HB3 -0.03 0.07 0.12 -0.04 2.70 2.82 1nl3A1 GLY 686 H 0.00 0.48 -0.46 -0.55 8.43 7.91 1nl3A1 GLY 686 HA2 0.01 -0.00 0.34 -0.51 4.01 3.84 1nl3A1 GLY 686 HA3 0.03 0.02 0.27 -0.51 4.01 3.82 1nl3A1 ALA 687 H -0.06 0.45 -0.18 -0.55 8.40 8.07 1nl3A1 ALA 687 HA -0.00 0.06 0.81 -0.75 4.34 4.45 1nl3A1 ALA 687 HB3 -0.03 -0.02 0.08 -0.04 1.41 1.40 1nl3A1 THR 688 H -0.20 0.50 -0.25 -0.55 8.28 7.78 1nl3A1 THR 688 HA -0.99 0.07 0.71 -0.75 4.39 3.44 1nl3A1 THR 688 HB -0.52 0.12 0.05 -0.04 4.32 3.93 1nl3A1 THR 688 HG23 -1.15 0.01 0.06 -0.04 1.22 0.09 1nl3A1 GLY 689 H -0.01 0.04 -0.16 -0.55 8.43 7.75 1nl3A1 GLY 689 HA2 0.05 0.17 0.91 -0.51 4.01 4.63 1nl3A1 GLY 689 HA3 0.05 -0.06 0.41 -0.51 4.01 3.90 1nl3A1 GLU 690 H 0.11 0.05 0.08 -0.55 8.60 8.29 1nl3A1 GLU 690 HA 0.05 0.15 0.43 -0.75 4.29 4.16 1nl3A1 GLU 690 HB2 -0.05 -0.03 0.18 -0.04 2.09 2.15 1nl3A1 GLU 690 HB3 -0.09 0.03 0.13 -0.04 1.99 2.02 1nl3A1 GLU 690 HG2 0.06 -0.06 0.12 -0.04 2.34 2.42 1nl3A1 GLU 690 HG3 0.04 0.03 0.06 -0.04 2.34 2.43 1nl3A1 GLY 691 H -0.30 0.12 0.07 -0.55 8.43 7.78 1nl3A1 GLY 691 HA2 -0.16 -0.00 0.37 -0.51 4.01 3.70 1nl3A1 GLY 691 HA3 -0.01 0.12 0.10 -0.51 4.01 3.72 1nl3A1 TYR 692 H 0.42 0.81 -0.04 -0.55 8.29 8.93 1nl3A1 TYR 692 HA 0.12 0.13 0.36 -0.75 4.56 4.42 1nl3A1 TYR 692 HB2 -0.09 0.04 -0.05 -0.04 3.06 2.92 1nl3A1 TYR 692 HB3 -0.05 0.00 -0.03 -0.04 2.98 2.87 1nl3A1 TYR 692 HD2 0.13 0.11 -0.08 -0.04 7.15 7.27 1nl3A1 TYR 692 HE2 0.08 0.07 -0.03 -0.04 6.85 6.92 1nl3A1 ALA 693 H -0.23 0.44 0.34 -0.55 8.40 8.40 1nl3A1 ALA 693 HA -0.39 0.21 0.60 -0.75 4.34 4.01 1nl3A1 ALA 693 HB3 -0.17 -0.02 0.16 -0.04 1.41 1.34 1nl3A1 GLU 694 H -0.23 0.16 0.08 -0.55 8.60 8.07 1nl3A1 GLU 694 HA -0.20 0.10 0.51 -0.75 4.29 3.95 1nl3A1 GLU 694 HB2 -0.10 0.01 0.14 -0.04 2.09 2.11 1nl3A1 GLU 694 HB3 -0.06 0.00 0.20 -0.04 1.99 2.09 1nl3A1 GLU 694 HG2 -0.05 -0.00 0.03 -0.04 2.34 2.28 1nl3A1 GLU 694 HG3 -0.13 0.01 0.02 -0.04 2.34 2.21 1nl3A1 ASP 695 H -0.49 0.42 -1.27 -0.55 8.40 6.50 1nl3A1 ASP 695 HA -0.07 0.12 0.62 -0.75 4.63 4.54 1nl3A1 ASP 695 HB2 -0.22 0.02 -0.08 -0.04 2.71 2.39 1nl3A1 ASP 695 HB3 -0.14 -0.05 -0.10 -0.04 2.70 2.38 1nl3A1 TRP 696 H -0.09 0.08 -0.27 -0.55 7.97 7.15 1nl3A1 TRP 696 HA 0.04 0.18 0.61 -0.75 4.62 4.69 1nl3A1 TRP 696 HB2 0.06 -0.09 -0.05 -0.04 3.23 3.10 1nl3A1 TRP 696 HB3 0.07 0.02 -0.09 -0.04 3.23 3.19 1nl3A1 TRP 696 HD1 0.04 -0.03 -0.19 -0.04 7.22 7.00 1nl3A1 TRP 696 HE1 0.10 0.50 0.03 -0.04 10.20 10.78 1nl3A1 TRP 696 HE3 0.08 -0.19 -0.09 -0.04 7.59 7.35 1nl3A1 TRP 696 HZ2 0.16 -0.06 0.08 -0.04 7.44 7.58 1nl3A1 TRP 696 HZ3 0.07 -0.05 -0.03 -0.04 7.13 7.09 1nl3A1 TRP 696 HH2 0.07 0.34 0.17 -0.04 7.19 7.73 1nl3A1 ASP 697 H 0.23 0.33 0.11 -0.55 8.40 8.52 1nl3A1 ASP 697 HA 0.13 0.16 0.91 -0.75 4.63 5.08 1nl3A1 ASP 697 HB2 0.11 0.15 0.11 -0.04 2.71 3.04 1nl3A1 ASP 697 HB3 0.11 -0.02 0.25 -0.04 2.70 3.00 1nl3A1 LEU 698 H 0.14 0.35 -0.05 -0.55 8.37 8.27 1nl3A1 LEU 698 HA 0.31 0.16 0.55 -0.75 4.35 4.61 1nl3A1 LEU 698 HB2 0.05 0.05 0.05 -0.04 1.64 1.76 1nl3A1 LEU 698 HB3 -0.09 -0.06 -0.00 -0.04 1.64 1.45 1nl3A1 LEU 698 HG 0.17 -0.03 -0.04 -0.04 1.64 1.70 1nl3A1 LEU 698 HD13 0.40 0.02 -0.19 -0.04 0.93 1.12 1nl3A1 LEU 698 HD23 0.17 0.03 -0.08 -0.04 0.89 0.97 1nl3A1 ASP 699 H 0.07 0.11 -0.08 -0.55 8.40 7.96 1nl3A1 ASP 699 HA 0.05 0.11 0.54 -0.75 4.63 4.58 1nl3A1 ASP 699 HB2 0.05 -0.03 0.09 -0.04 2.71 2.78 1nl3A1 ASP 699 HB3 0.02 0.06 0.01 -0.04 2.70 2.74 1nl3A1 ALA 700 H 0.11 0.10 -0.18 -0.55 8.40 7.88 1nl3A1 ALA 700 HA 0.10 0.08 0.35 -0.75 4.34 4.12 1nl3A1 ALA 700 HB3 0.08 0.05 0.02 -0.04 1.41 1.52 1nl3A1 LEU 701 H 0.13 0.39 -0.17 -0.55 8.37 8.18 1nl3A1 LEU 701 HA -0.05 0.08 0.36 -0.75 4.35 3.99 1nl3A1 LEU 701 HB2 0.04 0.08 0.08 -0.04 1.64 1.79 1nl3A1 LEU 701 HB3 0.22 0.01 0.12 -0.04 1.64 1.95 1nl3A1 LEU 701 HG -0.14 -0.04 -0.32 -0.04 1.64 1.11 1nl3A1 LEU 701 HD13 -0.09 0.02 -0.15 -0.04 0.93 0.67 1nl3A1 LEU 701 HD23 0.06 0.00 -0.08 -0.04 0.89 0.83 1nl3A1 TRP 702 H 0.39 0.32 -0.42 -0.55 7.97 7.72 1nl3A1 TRP 702 HA -0.07 0.04 0.52 -0.75 4.62 4.36 1nl3A1 TRP 702 HB2 -0.02 0.35 0.26 -0.04 3.23 3.78 1nl3A1 TRP 702 HB3 -0.04 0.02 0.04 -0.04 3.23 3.21 1nl3A1 TRP 702 HD1 -0.06 0.11 0.03 -0.04 7.22 7.26 1nl3A1 TRP 702 HE1 -0.03 -0.17 0.11 -0.04 10.20 10.07 1nl3A1 TRP 702 HE3 0.00 0.14 0.05 -0.04 7.59 7.74 1nl3A1 TRP 702 HZ2 0.02 0.05 -0.18 -0.04 7.44 7.29 1nl3A1 TRP 702 HZ3 0.03 0.06 -0.04 -0.04 7.13 7.14 1nl3A1 TRP 702 HH2 0.03 0.06 -0.06 -0.04 7.19 7.18 1nl3A1 THR 703 H 0.16 0.55 -0.00 -0.55 8.28 8.44 1nl3A1 THR 703 HA 0.05 0.02 0.41 -0.75 4.39 4.12 1nl3A1 THR 703 HB 0.10 0.22 0.22 -0.04 4.32 4.82 1nl3A1 THR 703 HG23 0.06 0.02 -0.11 -0.04 1.22 1.15 1nl3A1 ALA 704 H -0.07 0.43 -0.37 -0.55 8.40 7.85 1nl3A1 ALA 704 HA -0.14 0.05 0.51 -0.75 4.34 4.01 1nl3A1 ALA 704 HB3 -0.32 0.01 0.05 -0.04 1.41 1.11 1nl3A1 LEU 705 H -0.24 0.53 -0.02 -0.55 8.37 8.09 1nl3A1 LEU 705 HA -0.12 0.02 0.57 -0.75 4.35 4.06 1nl3A1 LEU 705 HB2 -0.41 0.14 0.28 -0.04 1.64 1.61 1nl3A1 LEU 705 HB3 -0.43 -0.07 0.04 -0.04 1.64 1.14 1nl3A1 LEU 705 HG -0.17 0.04 0.07 -0.04 1.64 1.55 1nl3A1 LEU 705 HD13 -0.42 -0.03 -0.02 -0.04 0.93 0.42 1nl3A1 LEU 705 HD23 0.22 -0.01 0.06 -0.04 0.89 1.12 1nl3A1 LYS 706 H -0.18 0.36 -0.45 -0.55 8.42 7.61 1nl3A1 LYS 706 HA -0.31 0.22 0.50 -0.75 4.32 3.97 1nl3A1 LYS 706 HB2 -0.07 0.13 0.14 -0.04 1.87 2.04 1nl3A1 LYS 706 HB3 -0.07 -0.03 -0.01 -0.04 1.79 1.65 1nl3A1 LYS 706 HG2 -0.10 -0.01 0.09 -0.04 1.46 1.40 1nl3A1 LYS 706 HG3 -0.17 -0.08 0.05 -0.04 1.46 1.22 1nl3A1 LYS 706 HD2 0.15 -0.12 -0.08 -0.04 1.69 1.60 1nl3A1 LYS 706 HD3 0.05 -0.02 -0.16 -0.04 1.68 1.51 1nl3A1 LYS 706 HE2 0.04 -0.06 -0.01 -0.04 2.99 2.92 1nl3A1 LYS 706 HE3 0.00 0.06 0.00 -0.04 2.99 3.01 1nl3A1 THR 707 H -0.08 0.25 -0.26 -0.55 8.28 7.64 1nl3A1 THR 707 HA -0.00 -0.02 0.45 -0.75 4.39 4.06 1nl3A1 THR 707 HB -0.02 -0.13 0.04 -0.04 4.32 4.17 1nl3A1 THR 707 HG23 -0.06 -0.00 0.12 -0.04 1.22 1.24 1nl3A1 LEU 708 H 0.01 0.24 -0.39 -0.55 8.37 7.69 1nl3A1 LEU 708 HA 0.09 -0.02 0.29 -0.75 4.35 3.97 1nl3A1 LEU 708 HB2 0.20 0.11 0.09 -0.04 1.64 2.00 1nl3A1 LEU 708 HB3 0.17 -0.04 -0.11 -0.04 1.64 1.62 1nl3A1 LEU 708 HG 0.27 0.08 0.03 -0.04 1.64 1.98 1nl3A1 LEU 708 HD13 0.18 -0.02 -0.05 -0.04 0.93 1.00 1nl3A1 LEU 708 HD23 0.20 -0.04 -0.12 -0.04 0.89 0.89 1nl3A1 TYR 709 H -0.20 0.45 0.11 -0.55 8.29 8.10 1nl3A1 TYR 709 HA -0.42 0.25 0.74 -0.75 4.56 4.38 1nl3A1 TYR 709 HB2 -1.76 0.04 0.03 -0.04 3.06 1.33 1nl3A1 TYR 709 HB3 -1.40 0.00 -0.32 -0.04 2.98 1.22 1nl3A1 TYR 709 HD2 -0.29 0.07 -0.21 -0.04 7.15 6.68 1nl3A1 TYR 709 HE2 -0.15 -0.06 -0.11 -0.04 6.85 6.48 1nl3A1 PRO 710 HA -0.15 0.12 0.61 -0.51 4.44 4.50 1nl3A1 PRO 710 HB2 -0.01 -0.01 0.10 -0.04 2.28 2.32 1nl3A1 PRO 710 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 1nl3A1 PRO 710 HG2 0.02 -0.05 0.11 -0.04 2.03 2.07 1nl3A1 PRO 710 HG3 0.04 0.10 0.08 -0.04 2.03 2.20 1nl3A1 PRO 710 HD2 -0.33 0.09 0.19 -0.04 3.68 3.59 1nl3A1 PRO 710 HD3 -0.04 0.21 0.05 -0.04 3.65 3.83 1nl3A1 VAL 711 H -0.49 0.40 0.05 -0.55 8.24 7.65 1nl3A1 VAL 711 HA -0.30 -0.01 0.33 -0.75 4.13 3.39 1nl3A1 VAL 711 HB -0.19 0.03 0.14 -0.04 2.12 2.06 1nl3A1 VAL 711 HG13 -0.11 -0.09 -0.06 -0.04 0.97 0.67 1nl3A1 VAL 711 HG23 -0.93 0.07 -0.06 -0.04 0.95 -0.01 1nl3A1 GLY 712 H 0.09 0.11 0.16 -0.55 8.43 8.26 1nl3A1 GLY 712 HA2 0.05 0.20 0.59 -0.51 4.01 4.34 1nl3A1 GLY 712 HA3 0.07 0.07 0.33 -0.51 4.01 3.97 1nl3A1 ILE 713 H 0.18 -0.11 -0.20 -0.55 8.25 7.57 1nl3A1 ILE 713 HA 0.11 0.33 1.03 -0.75 4.18 4.90 1nl3A1 ILE 713 HB 0.16 0.06 -0.07 -0.04 1.89 2.00 1nl3A1 ILE 713 HG12 0.17 -0.05 -0.09 -0.04 1.49 1.48 1nl3A1 ILE 713 HG13 0.38 -0.08 -0.12 -0.04 1.21 1.35 1nl3A1 ILE 713 HG23 0.10 0.00 -0.17 -0.04 0.93 0.82 1nl3A1 ILE 713 HD13 0.22 0.01 -0.22 -0.04 0.88 0.85 1nl3A1 THR 714 H 0.53 -0.07 -0.07 -0.55 8.28 8.11 1nl3A1 THR 714 HA 0.63 -0.10 0.35 -0.75 4.39 4.51 1nl3A1 THR 714 HB -0.01 0.09 -0.12 -0.04 4.32 4.23 1nl3A1 THR 714 HG23 -0.27 -0.02 -0.06 -0.04 1.22 0.84 1nl3A1 ALA 715 H -2.55 0.09 0.05 -0.55 8.40 5.45 1nl3A1 ALA 715 HA -0.91 0.04 0.24 -0.75 4.34 2.95 1nl3A1 ALA 715 HB3 -0.90 0.01 0.07 -0.04 1.41 0.55 1nl3A1 ASP 716 H -0.31 0.09 0.05 -0.55 8.40 7.68 1nl3A1 ASP 716 HA -0.12 -0.02 0.38 -0.75 4.63 4.12 1nl3A1 ASP 716 HB2 -0.14 0.02 0.08 -0.04 2.71 2.63 1nl3A1 ASP 716 HB3 -0.08 0.09 -0.01 -0.04 2.70 2.66 1nl3A1 SER 717 H -0.07 0.40 -0.12 -0.55 8.46 8.12 1nl3A1 SER 717 HA -0.01 0.00 0.44 -0.75 4.49 4.17 1nl3A1 SER 717 HB2 0.02 -0.07 0.17 -0.04 3.95 4.03 1nl3A1 SER 717 HB3 0.00 -0.01 0.15 -0.04 3.93 4.03 1nl3A1 LEU 718 H -0.03 0.20 -0.52 -0.55 8.37 7.48 1nl3A1 LEU 718 HA 0.05 0.21 1.01 -0.75 4.35 4.87 1nl3A1 LEU 718 HB2 0.06 -0.01 -0.04 -0.04 1.64 1.60 1nl3A1 LEU 718 HB3 0.11 -0.03 -0.05 -0.04 1.64 1.63 1nl3A1 LEU 718 HG 0.14 0.09 -0.26 -0.04 1.64 1.58 1nl3A1 LEU 718 HD13 0.30 -0.05 -0.06 -0.04 0.93 1.08 1nl3A1 LEU 718 HD23 0.10 0.03 -0.06 -0.04 0.89 0.92 1nl3A1 THR 719 H -0.01 0.12 -0.10 -0.55 8.28 7.74 1nl3A1 THR 719 HA 0.03 0.26 0.84 -0.75 4.39 4.77 1nl3A1 THR 719 HB 0.00 0.03 0.05 -0.04 4.32 4.37 1nl3A1 THR 719 HG23 0.06 0.00 -0.19 -0.04 1.22 1.04 1nl3A1 ARG 732 HA 0.10 -0.03 0.16 -0.75 4.34 3.82 1nl3A1 GLU 733 H 0.08 -0.01 0.14 -0.55 8.60 8.27 1nl3A1 GLU 733 HA 0.10 0.31 0.67 -0.75 4.29 4.62 1nl3A1 GLU 734 H 0.07 0.01 0.11 -0.55 8.60 8.24 1nl3A1 GLU 734 HA 0.03 -0.06 0.67 -0.75 4.29 4.18 1nl3A1 LEU 735 H 0.07 -0.01 0.07 -0.55 8.37 7.96 1nl3A1 LEU 735 HA 0.13 0.02 0.36 -0.75 4.35 4.11 1nl3A1 LEU 735 HB2 0.20 -0.02 0.08 -0.04 1.64 1.86 1nl3A1 LEU 735 HB3 0.11 0.92 0.90 -0.04 1.64 3.53 1nl3A1 LEU 735 HG 0.04 -0.09 -0.36 -0.04 1.64 1.19 1nl3A1 LEU 735 HD13 0.39 -0.02 -0.07 -0.04 0.93 1.19 1nl3A1 LEU 735 HD23 -0.11 0.03 -0.10 -0.04 0.89 0.67 1nl3A1 LEU 736 H 0.00 0.45 -0.59 -0.55 8.37 7.68 1nl3A1 LEU 736 HA -0.04 0.14 0.61 -0.75 4.35 4.30 1nl3A1 LEU 736 HB2 -0.05 0.13 0.07 -0.04 1.64 1.75 1nl3A1 LEU 736 HB3 -0.02 0.05 0.12 -0.04 1.64 1.75 1nl3A1 LEU 736 HG -0.03 -0.05 -0.21 -0.04 1.64 1.30 1nl3A1 LEU 736 HD13 -0.05 -0.00 0.01 -0.04 0.93 0.85 1nl3A1 LEU 736 HD23 -0.04 0.03 0.01 -0.04 0.89 0.85 1nl3A1 GLU 737 H 0.01 0.11 0.02 -0.55 8.60 8.19 1nl3A1 GLU 737 HA -0.00 0.15 0.43 -0.75 4.29 4.11 1nl3A1 GLU 737 HB2 0.02 -0.01 0.17 -0.04 2.09 2.23 1nl3A1 GLU 737 HB3 0.02 0.02 -0.00 -0.04 1.99 1.99 1nl3A1 GLU 737 HG2 -0.00 0.04 0.04 -0.04 2.34 2.37 1nl3A1 GLU 737 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1nl3A1 ALA 738 H 0.04 -0.20 -0.25 -0.55 8.40 7.45 1nl3A1 ALA 738 HA 0.05 0.13 0.34 -0.75 4.34 4.10 1nl3A1 ALA 738 HB3 0.10 0.04 0.07 -0.04 1.41 1.57 1nl3A1 LEU 739 H 0.02 0.58 -0.21 -0.55 8.37 8.22 1nl3A1 LEU 739 HA 0.03 -0.02 0.26 -0.75 4.35 3.86 1nl3A1 LEU 739 HB2 -0.07 0.23 0.18 -0.04 1.64 1.94 1nl3A1 LEU 739 HB3 -0.08 -0.02 -0.01 -0.04 1.64 1.49 1nl3A1 LEU 739 HG -0.03 -0.07 0.01 -0.04 1.64 1.50 1nl3A1 LEU 739 HD13 -0.51 0.02 -0.05 -0.04 0.93 0.35 1nl3A1 LEU 739 HD23 -0.51 -0.03 -0.01 -0.04 0.89 0.30 1nl3A1 LEU 740 H -0.02 0.50 -0.24 -0.55 8.37 8.06 1nl3A1 LEU 740 HA -0.08 0.04 0.49 -0.75 4.35 4.05 1nl3A1 LEU 740 HB2 -0.03 0.26 0.20 -0.04 1.64 2.03 1nl3A1 LEU 740 HB3 -0.03 -0.00 -0.03 -0.04 1.64 1.53 1nl3A1 LEU 740 HG -0.06 -0.04 0.02 -0.04 1.64 1.52 1nl3A1 LEU 740 HD13 -0.07 0.03 0.04 -0.04 0.93 0.89 1nl3A1 LEU 740 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 1nl3A1 LYS 741 H -0.00 0.53 -0.08 -0.55 8.42 8.30 1nl3A1 LYS 741 HA -0.00 -0.00 0.42 -0.75 4.32 3.98 1nl3A1 LYS 741 HB2 0.02 0.26 0.21 -0.04 1.87 2.31 1nl3A1 LYS 741 HB3 0.03 0.03 -0.00 -0.04 1.79 1.80 1nl3A1 LYS 741 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 1nl3A1 LYS 741 HG3 0.01 -0.04 0.08 -0.04 1.46 1.46 1nl3A1 LYS 741 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 1nl3A1 LYS 741 HD3 0.01 0.06 0.03 -0.04 1.68 1.73 1nl3A1 LYS 741 HE2 0.03 0.02 -0.03 -0.04 2.99 2.96 1nl3A1 LYS 741 HE3 0.02 0.00 -0.02 -0.04 2.99 2.96 1nl3A1 ASP 742 H 0.02 0.33 -0.39 -0.55 8.40 7.82 1nl3A1 ASP 742 HA 0.06 0.05 0.39 -0.75 4.63 4.37 1nl3A1 ASP 742 HB2 0.09 0.04 0.02 -0.04 2.71 2.81 1nl3A1 ASP 742 HB3 0.08 0.17 0.16 -0.04 2.70 3.07 1nl3A1 ALA 743 H -0.08 0.57 -0.02 -0.55 8.40 8.32 1nl3A1 ALA 743 HA -0.39 0.01 0.38 -0.75 4.34 3.59 1nl3A1 ALA 743 HB3 -0.48 0.03 0.10 -0.04 1.41 1.02 1nl3A1 GLU 744 H -0.04 0.79 -0.08 -0.55 8.60 8.72 1nl3A1 GLU 744 HA 0.02 -0.02 0.43 -0.75 4.29 3.97 1nl3A1 GLU 744 HB2 -0.02 0.11 0.10 -0.04 2.09 2.24 1nl3A1 GLU 744 HB3 0.01 0.12 0.11 -0.04 1.99 2.19 1nl3A1 GLU 744 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.27 1nl3A1 GLU 744 HG3 0.00 -0.06 0.06 -0.04 2.34 2.30 1nl3A1 ARG 745 H 0.04 0.52 -0.18 -0.55 8.46 8.28 1nl3A1 ARG 745 HA 0.06 -0.03 0.43 -0.75 4.34 4.04 1nl3A1 ARG 745 HB2 0.04 -0.02 0.12 -0.04 1.90 2.00 1nl3A1 ARG 745 HB3 0.05 0.15 0.19 -0.04 1.80 2.15 1nl3A1 ARG 745 HG2 0.05 -0.05 -0.10 -0.04 1.67 1.54 1nl3A1 ARG 745 HG3 0.04 -0.04 0.02 -0.04 1.67 1.65 1nl3A1 ARG 745 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 1nl3A1 ARG 745 HD3 0.05 -0.00 0.00 -0.04 3.22 3.23 1nl3A1 ALA 746 H 0.08 0.54 -0.09 -0.55 8.40 8.38 1nl3A1 ALA 746 HA 0.11 0.01 0.48 -0.75 4.34 4.18 1nl3A1 ALA 746 HB3 0.11 0.03 0.12 -0.04 1.41 1.63 1nl3A1 TYR 747 H 0.28 0.73 -0.09 -0.55 8.29 8.66 1nl3A1 TYR 747 HA 0.09 0.04 0.54 -0.75 4.56 4.47 1nl3A1 TYR 747 HB2 0.04 0.08 0.11 -0.04 3.06 3.25 1nl3A1 TYR 747 HB3 -0.02 0.05 0.15 -0.04 2.98 3.12 1nl3A1 TYR 747 HD2 -0.43 0.02 -0.06 -0.04 7.15 6.64 1nl3A1 TYR 747 HE2 -0.31 -0.00 -0.04 -0.04 6.85 6.45 1nl3A1 ALA 748 H 0.13 0.53 0.00 -0.55 8.40 8.51 1nl3A1 ALA 748 HA 0.01 -0.06 0.44 -0.75 4.34 3.97 1nl3A1 ALA 748 HB3 0.04 0.02 0.11 -0.04 1.41 1.55 1nl3A1 ALA 749 H 0.05 0.42 -0.42 -0.55 8.40 7.91 1nl3A1 ALA 749 HA 0.02 -0.02 0.49 -0.75 4.34 4.07 1nl3A1 ALA 749 HB3 0.05 0.05 0.16 -0.04 1.41 1.64 1nl3A1 ARG 750 H 0.03 0.77 0.14 -0.55 8.46 8.85 1nl3A1 ARG 750 HA -0.01 0.02 0.45 -0.75 4.34 4.04 1nl3A1 ARG 750 HB2 -0.01 0.12 0.29 -0.04 1.90 2.26 1nl3A1 ARG 750 HB3 -0.36 -0.07 0.17 -0.04 1.80 1.50 1nl3A1 ARG 750 HG2 0.07 -0.01 0.16 -0.04 1.67 1.85 1nl3A1 ARG 750 HG3 0.03 0.02 0.14 -0.04 1.67 1.82 1nl3A1 ARG 750 HD2 -0.17 -0.13 -0.06 -0.04 3.22 2.82 1nl3A1 ARG 750 HD3 -0.04 -0.15 0.02 -0.04 3.22 3.00 1nl3A1 GLU 751 H -0.27 0.82 0.06 -0.55 8.60 8.66 1nl3A1 GLU 751 HA -0.17 -0.08 0.37 -0.75 4.29 3.66 1nl3A1 GLU 751 HB2 -0.22 0.02 0.09 -0.04 2.09 1.94 1nl3A1 GLU 751 HB3 -0.09 0.14 0.14 -0.04 1.99 2.14 1nl3A1 GLU 751 HG2 -0.04 0.02 -0.16 -0.04 2.34 2.12 1nl3A1 GLU 751 HG3 -0.07 -0.18 0.05 -0.04 2.34 2.10 1nl3A1 ALA 752 H -0.04 0.57 -0.35 -0.55 8.40 8.03 1nl3A1 ALA 752 HA -0.02 -0.11 0.49 -0.75 4.34 3.94 1nl3A1 ALA 752 HB3 -0.01 0.05 0.16 -0.04 1.41 1.57 1nl3A1 GLU 753 H -0.02 0.67 0.11 -0.55 8.60 8.81 1nl3A1 GLU 753 HA -0.00 -0.02 0.49 -0.75 4.29 4.00 1nl3A1 GLU 753 HB2 0.00 0.01 0.16 -0.04 2.09 2.23 1nl3A1 GLU 753 HB3 -0.01 0.17 0.18 -0.04 1.99 2.29 1nl3A1 GLU 753 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 1nl3A1 GLU 753 HG3 0.01 -0.05 0.08 -0.04 2.34 2.33 1nl3A1 LEU 754 H -0.04 0.42 -0.50 -0.55 8.37 7.70 1nl3A1 LEU 754 HA -0.02 0.12 0.51 -0.75 4.35 4.20 1nl3A1 LEU 754 HB2 -0.07 0.18 0.14 -0.04 1.64 1.84 1nl3A1 LEU 754 HB3 -0.04 -0.21 -0.10 -0.04 1.64 1.25 1nl3A1 LEU 754 HG -0.06 -0.08 -0.04 -0.04 1.64 1.42 1nl3A1 LEU 754 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 1nl3A1 LEU 754 HD23 -0.05 0.04 -0.10 -0.04 0.89 0.73 1nl3A1 GLU 755 H -0.03 0.58 0.20 -0.55 8.60 8.81 1nl3A1 GLU 755 HA -0.01 -0.21 0.56 -0.75 4.29 3.87 1nl3A1 GLU 755 HB2 -0.01 0.22 0.15 -0.04 2.09 2.41 1nl3A1 GLU 755 HB3 -0.01 -0.10 0.12 -0.04 1.99 1.96 1nl3A1 GLU 755 HG2 -0.03 -0.03 0.15 -0.04 2.34 2.39 1nl3A1 GLU 755 HG3 -0.02 0.11 0.03 -0.04 2.34 2.41 1nl3A1 GLU 756 H -0.01 0.53 -0.48 -0.55 8.60 8.09 1nl3A1 GLU 756 HA -0.00 -0.02 0.41 -0.75 4.29 3.92 1nl3A1 GLU 756 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.12 1nl3A1 GLU 756 HB3 -0.00 0.21 0.15 -0.04 1.99 2.31 1nl3A1 GLU 756 HG2 0.00 -0.05 0.02 -0.04 2.34 2.26 1nl3A1 GLU 756 HG3 0.00 0.03 -0.09 -0.04 2.34 2.24 1nl3A1 ILE 757 H -0.01 0.20 -0.19 -0.55 8.25 7.71 1nl3A1 ILE 757 HA -0.00 0.13 0.89 -0.75 4.18 4.45 1nl3A1 ILE 757 HB -0.00 -0.05 0.23 -0.04 1.89 2.02 1nl3A1 ILE 757 HG12 0.00 -0.05 0.03 -0.04 1.49 1.43 1nl3A1 ILE 757 HG13 -0.00 0.14 0.04 -0.04 1.21 1.35 1nl3A1 ILE 757 HG23 0.00 -0.02 -0.01 -0.04 0.93 0.86 1nl3A1 ILE 757 HD13 0.00 -0.03 0.02 -0.04 0.88 0.84 1nl3A1 ALA 758 H -0.01 0.59 0.26 -0.55 8.40 8.69 1nl3A1 ALA 758 HA -0.00 0.24 1.02 -0.75 4.34 4.85 1nl3A1 ALA 758 HB3 -0.01 -0.03 0.04 -0.04 1.41 1.37 1nl3A1 GLY 759 H -0.01 0.08 0.24 -0.55 8.43 8.19 1nl3A1 GLY 759 HA2 -0.01 0.11 0.53 -0.51 4.01 4.14 1nl3A1 GLY 759 HA3 -0.01 0.18 0.34 -0.51 4.01 4.01 1nl3A1 GLU 760 H -0.01 0.18 0.19 -0.55 8.60 8.41 1nl3A1 GLU 760 HA -0.01 -0.02 0.44 -0.75 4.29 3.95 1nl3A1 GLU 760 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 1nl3A1 GLU 760 HB3 -0.00 0.09 0.11 -0.04 1.99 2.15 1nl3A1 GLU 760 HG2 -0.00 0.03 0.06 -0.04 2.34 2.38 1nl3A1 GLU 760 HG3 -0.00 0.01 0.05 -0.04 2.34 2.37 1nl3A1 GLY 761 H -0.01 0.03 0.03 -0.55 8.43 7.93 1nl3A1 GLY 761 HA2 -0.01 -0.05 0.37 -0.51 4.01 3.82 1nl3A1 GLY 761 HA3 -0.01 0.22 0.69 -0.51 4.01 4.39 1nl3A1 ALA 762 H -0.01 0.39 -0.17 -0.55 8.40 8.06 1nl3A1 ALA 762 HA -0.01 0.09 0.33 -0.75 4.34 3.99 1nl3A1 ALA 762 HB3 -0.01 0.06 -0.08 -0.04 1.41 1.33 1nl3A1 MET 763 H -0.03 0.05 -0.29 -0.55 8.47 7.66 1nl3A1 MET 763 HA -0.05 0.16 0.56 -0.75 4.52 4.43 1nl3A1 MET 763 HB2 -0.08 0.08 0.14 -0.04 2.15 2.25 1nl3A1 MET 763 HB3 -0.05 -0.04 0.05 -0.04 2.03 1.95 1nl3A1 MET 763 HG2 -0.18 -0.01 0.00 -0.04 2.63 2.40 1nl3A1 MET 763 HG3 -0.08 -0.06 -0.01 -0.04 2.56 2.37 1nl3A1 MET 763 HE3 -0.65 0.02 -0.01 -0.04 2.10 1.42 1nl3A1 ARG 764 H -0.02 0.40 -0.21 -0.55 8.46 8.08 1nl3A1 ARG 764 HA -0.00 -0.05 0.54 -0.75 4.34 4.07 1nl3A1 ARG 764 HB2 -0.01 0.38 0.27 -0.04 1.90 2.50 1nl3A1 ARG 764 HB3 -0.01 0.04 0.08 -0.04 1.80 1.87 1nl3A1 ARG 764 HG2 -0.00 -0.04 0.13 -0.04 1.67 1.72 1nl3A1 ARG 764 HG3 -0.00 0.05 0.11 -0.04 1.67 1.78 1nl3A1 ARG 764 HD2 0.00 -0.10 0.10 -0.04 3.22 3.18 1nl3A1 ARG 764 HD3 0.01 -0.01 0.09 -0.04 3.22 3.27 1nl3A1 GLN 765 H -0.01 0.25 -0.11 -0.55 8.47 8.05 1nl3A1 GLN 765 HA -0.01 0.05 0.49 -0.75 4.36 4.14 1nl3A1 GLN 765 HB2 -0.01 0.01 0.14 -0.04 2.15 2.25 1nl3A1 GLN 765 HB3 -0.01 0.12 0.04 -0.04 2.02 2.13 1nl3A1 GLN 765 HG2 -0.01 0.03 0.05 -0.04 2.40 2.44 1nl3A1 GLN 765 HG3 -0.01 -0.02 0.08 -0.04 2.39 2.40 1nl3A1 GLN 765 HE21 -0.00 0.07 0.06 -0.04 6.97 7.05 1nl3A1 GLN 765 HE22 -0.01 -0.08 0.13 -0.04 7.69 7.69 1nl3A1 LEU 766 H -0.02 0.22 -0.48 -0.55 8.37 7.54 1nl3A1 LEU 766 HA -0.02 0.08 0.65 -0.75 4.35 4.30 1nl3A1 LEU 766 HB2 -0.03 0.01 0.13 -0.04 1.64 1.70 1nl3A1 LEU 766 HB3 -0.04 0.09 0.15 -0.04 1.64 1.80 1nl3A1 LEU 766 HG -0.02 -0.08 -0.01 -0.04 1.64 1.49 1nl3A1 LEU 766 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1nl3A1 LEU 766 HD23 -0.05 0.03 0.02 -0.04 0.89 0.85 1nl3A1 GLU 767 H -0.01 0.46 -0.04 -0.55 8.60 8.46 1nl3A1 GLU 767 HA -0.00 0.06 0.44 -0.75 4.29 4.03 1nl3A1 GLU 767 HB2 0.00 0.11 0.14 -0.04 2.09 2.30 1nl3A1 GLU 767 HB3 -0.00 -0.07 0.04 -0.04 1.99 1.92 1nl3A1 GLU 767 HG2 0.08 -0.03 0.01 -0.04 2.34 2.35 1nl3A1 GLU 767 HG3 0.02 0.12 0.09 -0.04 2.34 2.53 1nl3A1 ARG 768 H -0.01 0.27 -0.34 -0.55 8.46 7.83 1nl3A1 ARG 768 HA -0.01 0.06 0.57 -0.75 4.34 4.20 1nl3A1 ARG 768 HB2 -0.01 0.02 0.17 -0.04 1.90 2.04 1nl3A1 ARG 768 HB3 -0.00 0.04 0.03 -0.04 1.80 1.82 1nl3A1 ARG 768 HG2 -0.01 -0.05 0.05 -0.04 1.67 1.62 1nl3A1 ARG 768 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.58 1nl3A1 ARG 768 HD2 -0.00 -0.04 0.05 -0.04 3.22 3.18 1nl3A1 ARG 768 HD3 -0.01 0.13 0.10 -0.04 3.22 3.40 1nl3A1 ASN 769 H -0.01 0.58 0.04 -0.55 8.53 8.59 1nl3A1 ASN 769 HA -0.02 0.03 0.41 -0.75 4.76 4.42 1nl3A1 ASN 769 HB2 -0.03 0.04 0.18 -0.04 2.88 3.03 1nl3A1 ASN 769 HB3 -0.03 -0.05 0.05 -0.04 2.79 2.72 1nl3A1 ASN 769 HD21 -0.01 -0.04 0.03 -0.04 7.03 6.96 1nl3A1 ASN 769 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.69 1nl3A1 VAL 770 H -0.02 0.56 -0.24 -0.55 8.24 7.99 1nl3A1 VAL 770 HA -0.07 -0.01 0.29 -0.75 4.13 3.59 1nl3A1 VAL 770 HB -0.01 0.23 0.14 -0.04 2.12 2.45 1nl3A1 VAL 770 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 1nl3A1 VAL 770 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.83 1nl3A1 LEU 771 H -0.01 0.44 -0.17 -0.55 8.37 8.09 1nl3A1 LEU 771 HA -0.00 -0.01 0.46 -0.75 4.35 4.04 1nl3A1 LEU 771 HB2 -0.01 0.25 0.27 -0.04 1.64 2.11 1nl3A1 LEU 771 HB3 -0.01 -0.07 0.01 -0.04 1.64 1.53 1nl3A1 LEU 771 HG -0.02 0.12 0.14 -0.04 1.64 1.84 1nl3A1 LEU 771 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 1nl3A1 LEU 771 HD23 -0.02 -0.03 0.00 -0.04 0.89 0.80 1nl3A1 LEU 772 H -0.00 0.65 -0.09 -0.55 8.37 8.38 1nl3A1 LEU 772 HA 0.03 -0.01 0.44 -0.75 4.35 4.05 1nl3A1 LEU 772 HB2 0.02 0.06 0.13 -0.04 1.64 1.81 1nl3A1 LEU 772 HB3 0.02 0.04 0.13 -0.04 1.64 1.79 1nl3A1 LEU 772 HG 0.11 -0.07 -0.05 -0.04 1.64 1.60 1nl3A1 LEU 772 HD13 0.04 0.00 0.05 -0.04 0.93 0.98 1nl3A1 LEU 772 HD23 0.12 0.01 0.01 -0.04 0.89 0.99 1nl3A1 ASN 773 H -0.02 0.66 0.00 -0.55 8.53 8.63 1nl3A1 ASN 773 HA -0.01 -0.01 0.42 -0.75 4.76 4.41 1nl3A1 ASN 773 HB2 -0.08 0.21 0.19 -0.04 2.88 3.15 1nl3A1 ASN 773 HB3 -0.12 -0.10 -0.08 -0.04 2.79 2.45 1nl3A1 ASN 773 HD21 -0.08 -0.01 -0.01 -0.04 7.03 6.89 1nl3A1 ASN 773 HD22 -0.09 -0.05 -0.02 -0.04 7.74 7.54 1nl3A1 VAL 774 H -0.00 0.53 -0.27 -0.55 8.24 7.95 1nl3A1 VAL 774 HA 0.04 -0.02 0.50 -0.75 4.13 3.89 1nl3A1 VAL 774 HB 0.03 0.18 0.17 -0.04 2.12 2.46 1nl3A1 VAL 774 HG13 0.07 0.01 -0.09 -0.04 0.97 0.91 1nl3A1 VAL 774 HG23 0.11 -0.02 -0.07 -0.04 0.95 0.92 1nl3A1 ILE 775 H 0.04 0.67 0.05 -0.55 8.25 8.45 1nl3A1 ILE 775 HA 0.07 -0.02 0.49 -0.75 4.18 3.97 1nl3A1 ILE 775 HB 0.04 0.19 0.27 -0.04 1.89 2.34 1nl3A1 ILE 775 HG12 -0.02 -0.07 0.05 -0.04 1.49 1.40 1nl3A1 ILE 775 HG13 0.00 0.02 0.10 -0.04 1.21 1.30 1nl3A1 ILE 775 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.81 1nl3A1 ILE 775 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 1nl3A1 ASP 776 H 0.11 0.70 0.00 -0.55 8.40 8.66 1nl3A1 ASP 776 HA 0.26 0.00 0.24 -0.75 4.63 4.37 1nl3A1 ASP 776 HB2 0.14 0.10 0.12 -0.04 2.71 3.02 1nl3A1 ASP 776 HB3 0.20 -0.03 0.01 -0.04 2.70 2.84 1nl3A1 ARG 777 H 0.11 0.40 -0.31 -0.55 8.46 8.11 1nl3A1 ARG 777 HA 0.12 0.06 0.52 -0.75 4.34 4.28 1nl3A1 ARG 777 HB2 0.07 0.14 0.19 -0.04 1.90 2.25 1nl3A1 ARG 777 HB3 0.09 0.08 0.15 -0.04 1.80 2.08 1nl3A1 ARG 777 HG2 0.12 -0.10 -0.06 -0.04 1.67 1.58 1nl3A1 ARG 777 HG3 0.09 0.02 0.08 -0.04 1.67 1.82 1nl3A1 ARG 777 HD2 0.12 0.06 0.02 -0.04 3.22 3.38 1nl3A1 ARG 777 HD3 0.05 0.02 0.03 -0.04 3.22 3.28 1nl3A1 LYS 778 H 0.15 0.57 -0.15 -0.55 8.42 8.45 1nl3A1 LYS 778 HA 0.15 -0.01 0.43 -0.75 4.32 4.13 1nl3A1 LYS 778 HB2 0.13 0.32 0.25 -0.04 1.87 2.52 1nl3A1 LYS 778 HB3 0.13 -0.07 0.02 -0.04 1.79 1.82 1nl3A1 LYS 778 HG2 0.11 -0.10 -0.04 -0.04 1.46 1.39 1nl3A1 LYS 778 HG3 0.09 0.08 0.00 -0.04 1.46 1.60 1nl3A1 LYS 778 HD2 0.05 0.03 -0.27 -0.04 1.69 1.46 1nl3A1 LYS 778 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.68 1nl3A1 LYS 778 HE2 0.09 -0.03 -0.03 -0.04 2.99 2.98 1nl3A1 LYS 778 HE3 0.05 0.00 -0.04 -0.04 2.99 2.96 1nl3A1 TRP 779 H 0.35 0.63 -0.07 -0.55 7.97 8.33 1nl3A1 TRP 779 HA 0.18 0.00 0.57 -0.75 4.62 4.62 1nl3A1 TRP 779 HB2 0.11 -0.00 0.05 -0.04 3.23 3.35 1nl3A1 TRP 779 HB3 0.11 0.12 0.07 -0.04 3.23 3.49 1nl3A1 TRP 779 HD1 0.14 0.09 -0.05 -0.04 7.22 7.36 1nl3A1 TRP 779 HE1 0.19 0.06 -0.03 -0.04 10.20 10.38 1nl3A1 TRP 779 HE3 0.26 0.00 0.01 -0.04 7.59 7.82 1nl3A1 TRP 779 HZ2 -0.06 0.01 -0.03 -0.04 7.44 7.33 1nl3A1 TRP 779 HZ3 0.48 -0.01 -0.05 -0.04 7.13 7.51 1nl3A1 TRP 779 HH2 0.01 -0.02 -0.12 -0.04 7.19 7.02 1nl3A1 ARG 780 H 0.26 0.61 -0.00 -0.55 8.46 8.78 1nl3A1 ARG 780 HA -0.03 0.05 0.48 -0.75 4.34 4.09 1nl3A1 ARG 780 HB2 0.14 0.14 0.24 -0.04 1.90 2.38 1nl3A1 ARG 780 HB3 0.12 0.05 0.22 -0.04 1.80 2.15 1nl3A1 ARG 780 HG2 0.06 -0.03 -0.10 -0.04 1.67 1.56 1nl3A1 ARG 780 HG3 0.06 -0.05 0.07 -0.04 1.67 1.71 1nl3A1 ARG 780 HD2 0.07 0.05 -0.00 -0.04 3.22 3.30 1nl3A1 ARG 780 HD3 0.07 -0.03 -0.03 -0.04 3.22 3.19 1nl3A1 GLU 781 H 0.13 0.35 -0.53 -0.55 8.60 8.01 1nl3A1 GLU 781 HA 0.10 -0.01 0.40 -0.75 4.29 4.02 1nl3A1 GLU 781 HB2 0.14 0.35 0.20 -0.04 2.09 2.74 1nl3A1 GLU 781 HB3 0.15 -0.04 -0.03 -0.04 1.99 2.03 1nl3A1 GLU 781 HG2 0.12 -0.15 0.03 -0.04 2.34 2.29 1nl3A1 GLU 781 HG3 0.07 -0.00 0.03 -0.04 2.34 2.39 1nl3A1 HIS 782 H 0.18 0.38 -0.22 -0.55 8.41 8.20 1nl3A1 HIS 782 HA 0.05 -0.07 0.56 -0.75 4.63 4.41 1nl3A1 HIS 782 HB2 0.14 0.10 0.19 -0.04 3.26 3.66 1nl3A1 HIS 782 HB3 -0.05 0.13 0.24 -0.04 3.20 3.47 1nl3A1 HIS 782 HD2 0.22 0.03 -0.04 -0.04 6.97 7.14 1nl3A1 HIS 782 HE1 0.07 0.01 -0.03 -0.04 7.75 7.75 1nl3A1 LEU 783 H -0.31 0.75 -0.07 -0.55 8.37 8.19 1nl3A1 LEU 783 HA -0.44 -0.04 0.40 -0.75 4.35 3.51 1nl3A1 LEU 783 HB2 -0.21 0.25 0.17 -0.04 1.64 1.81 1nl3A1 LEU 783 HB3 -0.23 -0.09 -0.05 -0.04 1.64 1.23 1nl3A1 LEU 783 HG -1.00 0.20 -0.04 -0.04 1.64 0.76 1nl3A1 LEU 783 HD13 -0.23 -0.02 -0.26 -0.04 0.93 0.38 1nl3A1 LEU 783 HD23 -0.84 -0.05 -0.09 -0.04 0.89 -0.13 1nl3A1 TYR 784 H 0.07 0.53 -0.14 -0.55 8.29 8.20 1nl3A1 TYR 784 HA -0.07 -0.05 0.44 -0.75 4.56 4.12 1nl3A1 TYR 784 HB2 0.01 0.12 0.14 -0.04 3.06 3.29 1nl3A1 TYR 784 HB3 0.04 0.18 0.15 -0.04 2.98 3.31 1nl3A1 TYR 784 HD2 0.07 0.02 -0.10 -0.04 7.15 7.11 1nl3A1 TYR 784 HE2 0.12 -0.04 -0.05 -0.04 6.85 6.84 1nl3A1 GLU 785 H 0.11 0.41 -0.29 -0.55 8.60 8.28 1nl3A1 GLU 785 HA 0.15 0.02 0.58 -0.75 4.29 4.29 1nl3A1 GLU 785 HB2 0.10 0.13 0.17 -0.04 2.09 2.45 1nl3A1 GLU 785 HB3 0.08 -0.05 0.08 -0.04 1.99 2.06 1nl3A1 GLU 785 HG2 0.24 0.23 0.11 -0.04 2.34 2.89 1nl3A1 GLU 785 HG3 0.15 -0.14 0.08 -0.04 2.34 2.40 1nl3A1 MET 786 H -0.19 0.75 0.07 -0.55 8.47 8.55 1nl3A1 MET 786 HA -0.07 -0.03 0.53 -0.75 4.52 4.20 1nl3A1 MET 786 HB2 -0.34 0.09 0.16 -0.04 2.15 2.02 1nl3A1 MET 786 HB3 -0.16 -0.06 0.03 -0.04 2.03 1.79 1nl3A1 MET 786 HG2 -0.89 0.15 0.01 -0.04 2.63 1.87 1nl3A1 MET 786 HG3 -0.54 -0.02 -0.03 -0.04 2.56 1.93 1nl3A1 MET 786 HE3 -0.33 0.02 0.01 -0.04 2.10 1.76 1nl3A1 ASP 787 H -0.17 0.83 -0.10 -0.55 8.40 8.41 1nl3A1 ASP 787 HA -0.16 -0.01 0.58 -0.75 4.63 4.29 1nl3A1 ASP 787 HB2 -0.42 0.26 0.24 -0.04 2.71 2.75 1nl3A1 ASP 787 HB3 -0.41 -0.05 0.04 -0.04 2.70 2.24 1nl3A1 TYR 788 H -0.16 0.38 -0.08 -0.55 8.29 7.89 1nl3A1 TYR 788 HA -0.13 -0.03 0.31 -0.75 4.56 3.95 1nl3A1 TYR 788 HB2 -0.15 0.12 0.18 -0.04 3.06 3.17 1nl3A1 TYR 788 HB3 -0.13 0.03 0.04 -0.04 2.98 2.87 1nl3A1 TYR 788 HD2 -0.24 0.05 0.09 -0.04 7.15 7.01 1nl3A1 TYR 788 HE2 -0.52 -0.03 0.01 -0.04 6.85 6.27 1nl3A1 LEU 789 H 0.04 0.44 -0.21 -0.55 8.37 8.10 1nl3A1 LEU 789 HA 0.06 0.01 0.22 -0.75 4.35 3.89 1nl3A1 LEU 789 HB2 0.05 0.05 0.05 -0.04 1.64 1.74 1nl3A1 LEU 789 HB3 0.12 0.04 0.09 -0.04 1.64 1.84 1nl3A1 LEU 789 HG 0.24 -0.02 -0.10 -0.04 1.64 1.72 1nl3A1 LEU 789 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.89 1nl3A1 LEU 789 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.72 1nl3A1 LYS 790 H 0.04 0.54 -0.21 -0.55 8.42 8.24 1nl3A1 LYS 790 HA -0.11 -0.01 0.40 -0.75 4.32 3.85 1nl3A1 LYS 790 HB2 0.02 0.16 0.16 -0.04 1.87 2.17 1nl3A1 LYS 790 HB3 -0.10 0.02 0.11 -0.04 1.79 1.78 1nl3A1 LYS 790 HG2 -0.28 -0.03 -0.06 -0.04 1.46 1.05 1nl3A1 LYS 790 HG3 -0.37 -0.04 0.05 -0.04 1.46 1.06 1nl3A1 LYS 790 HD2 -0.06 -0.03 -0.04 -0.04 1.69 1.52 1nl3A1 LYS 790 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.65 1nl3A1 LYS 790 HE2 -0.07 -0.03 -0.04 -0.04 2.99 2.81 1nl3A1 LYS 790 HE3 -0.12 0.02 -0.04 -0.04 2.99 2.81 1nl3A1 GLU 791 H -0.07 0.42 -0.07 -0.55 8.60 8.33 1nl3A1 GLU 791 HA -0.11 0.00 0.41 -0.75 4.29 3.85 1nl3A1 GLU 791 HB2 -0.07 0.15 0.19 -0.04 2.09 2.32 1nl3A1 GLU 791 HB3 -0.04 -0.02 0.06 -0.04 1.99 1.95 1nl3A1 GLU 791 HG2 -0.12 0.03 0.04 -0.04 2.34 2.26 1nl3A1 GLU 791 HG3 -0.08 -0.02 0.02 -0.04 2.34 2.22 1nl3A1 GLY 792 H -0.01 0.45 -0.06 -0.55 8.43 8.27 1nl3A1 GLY 792 HA2 -0.02 0.00 0.17 -0.51 4.01 3.65 1nl3A1 GLY 792 HA3 -0.00 0.03 0.31 -0.51 4.01 3.84 1nl3A1 ILE 793 H -0.02 0.42 -0.56 -0.55 8.25 7.54 1nl3A1 ILE 793 HA 0.03 0.12 0.69 -0.75 4.18 4.27 1nl3A1 ILE 793 HB 0.11 0.29 0.10 -0.04 1.89 2.35 1nl3A1 ILE 793 HG12 0.15 0.09 0.06 -0.04 1.49 1.75 1nl3A1 ILE 793 HG13 0.08 -0.09 0.15 -0.04 1.21 1.30 1nl3A1 ILE 793 HG23 0.03 0.03 -0.01 -0.04 0.93 0.95 1nl3A1 ILE 793 HD13 0.15 -0.02 -0.11 -0.04 0.88 0.86 1nl3A1 GLY 794 H -0.06 0.45 0.04 -0.55 8.43 8.31 1nl3A1 GLY 794 HA2 -0.03 -0.01 0.51 -0.51 4.01 3.97 1nl3A1 GLY 794 HA3 -0.06 0.10 0.33 -0.51 4.01 3.87 1nl3A1 LEU 795 H -0.01 0.29 -0.87 -0.55 8.37 7.23 1nl3A1 LEU 795 HA -0.01 0.10 0.58 -0.75 4.35 4.27 1nl3A1 LEU 795 HB2 -0.01 0.04 0.01 -0.04 1.64 1.64 1nl3A1 LEU 795 HB3 -0.00 0.08 -0.00 -0.04 1.64 1.67 1nl3A1 LEU 795 HG -0.01 -0.01 0.05 -0.04 1.64 1.63 1nl3A1 LEU 795 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.78 1nl3A1 LEU 795 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 1nl3A1 ARG 796 H 0.01 0.47 -0.31 -0.55 8.46 8.08 1nl3A1 ARG 796 HA 0.01 0.18 0.81 -0.75 4.34 4.59 1nl3A1 ARG 796 HB2 0.04 0.16 0.14 -0.04 1.90 2.19 1nl3A1 ARG 796 HB3 0.03 -0.09 0.12 -0.04 1.80 1.82 1nl3A1 ARG 796 HG2 0.02 0.02 -0.02 -0.04 1.67 1.64 1nl3A1 ARG 796 HG3 0.02 0.08 -0.03 -0.04 1.67 1.70 1nl3A1 ARG 796 HD2 0.05 -0.02 0.02 -0.04 3.22 3.23 1nl3A1 ARG 796 HD3 0.03 -0.05 0.01 -0.04 3.22 3.18 1nl3A1 ALA 797 H 0.01 0.21 -0.25 -0.55 8.40 7.82 1nl3A1 ALA 797 HA 0.02 -0.01 0.40 -0.75 4.34 3.99 1nl3A1 ALA 797 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 1nl3A1 MET 798 H 0.02 0.51 0.23 -0.55 8.47 8.68 1nl3A1 MET 798 HA 0.01 0.14 0.70 -0.75 4.52 4.62 1nl3A1 MET 798 HB2 0.01 -0.07 0.11 -0.04 2.15 2.16 1nl3A1 MET 798 HB3 0.01 0.05 -0.01 -0.04 2.03 2.04 1nl3A1 MET 798 HG2 0.01 0.06 -0.37 -0.04 2.63 2.29 1nl3A1 MET 798 HG3 0.01 -0.01 -0.04 -0.04 2.56 2.48 1nl3A1 MET 798 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 1nl3A1 ALA 799 H 0.01 0.13 0.08 -0.55 8.40 8.07 1nl3A1 ALA 799 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 1nl3A1 ALA 799 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1nl3A1 GLN 800 H 0.01 0.09 0.24 -0.55 8.47 8.27 1nl3A1 GLN 800 HA 0.02 -0.14 0.44 -0.75 4.36 3.92 1nl3A1 GLN 800 HB2 0.01 0.15 0.28 -0.04 2.15 2.55 1nl3A1 GLN 800 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 1nl3A1 GLN 800 HG2 0.01 0.01 -0.44 -0.04 2.40 1.94 1nl3A1 GLN 800 HG3 0.01 0.02 -0.05 -0.04 2.39 2.33 1nl3A1 GLN 800 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.94 1nl3A1 GLN 800 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 1nl3A1 ARG 801 H 0.02 0.00 0.19 -0.55 8.46 8.12 1nl3A1 ARG 801 HA 0.02 0.15 0.63 -0.75 4.34 4.39 1nl3A1 ARG 801 HB2 0.03 -0.01 -0.12 -0.04 1.90 1.76 1nl3A1 ARG 801 HB3 0.02 0.15 -0.18 -0.04 1.80 1.75 1nl3A1 ARG 801 HG2 0.02 0.12 0.00 -0.04 1.67 1.77 1nl3A1 ARG 801 HG3 0.02 0.19 -0.39 -0.04 1.67 1.45 1nl3A1 ARG 801 HD2 0.03 -0.05 -0.11 -0.04 3.22 3.05 1nl3A1 ARG 801 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 1nl3A1 ASP 802 H 0.02 -0.07 0.18 -0.55 8.40 7.98 1nl3A1 ASP 802 HA 0.03 0.09 0.47 -0.75 4.63 4.46 1nl3A1 ASP 802 HB2 0.02 0.03 0.06 -0.04 2.71 2.78 1nl3A1 ASP 802 HB3 0.02 0.08 0.21 -0.04 2.70 2.97 1nl3A1 PRO 803 HA 0.07 0.12 0.31 -0.51 4.44 4.43 1nl3A1 PRO 803 HB2 0.12 0.06 -0.13 -0.04 2.28 2.29 1nl3A1 PRO 803 HB3 0.06 0.13 0.01 -0.04 2.02 2.18 1nl3A1 PRO 803 HG2 0.11 0.02 0.04 -0.04 2.03 2.16 1nl3A1 PRO 803 HG3 0.05 0.10 0.06 -0.04 2.03 2.21 1nl3A1 PRO 803 HD2 0.05 0.06 0.24 -0.04 3.68 3.98 1nl3A1 PRO 803 HD3 0.04 0.15 0.11 -0.04 3.65 3.91 1nl3A1 LEU 804 H 0.04 0.06 -0.39 -0.55 8.37 7.53 1nl3A1 LEU 804 HA -0.17 0.13 0.50 -0.75 4.35 4.06 1nl3A1 LEU 804 HB2 -0.19 0.03 0.04 -0.04 1.64 1.48 1nl3A1 LEU 804 HB3 -0.05 -0.03 0.04 -0.04 1.64 1.55 1nl3A1 LEU 804 HG -0.12 -0.01 -0.23 -0.04 1.64 1.24 1nl3A1 LEU 804 HD13 -0.67 0.03 -0.08 -0.04 0.93 0.17 1nl3A1 LEU 804 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.74 1nl3A1 VAL 805 H 0.02 0.25 -0.07 -0.55 8.24 7.89 1nl3A1 VAL 805 HA 0.02 0.05 0.54 -0.75 4.13 3.99 1nl3A1 VAL 805 HB 0.02 0.23 0.27 -0.04 2.12 2.60 1nl3A1 VAL 805 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.88 1nl3A1 VAL 805 HG23 0.01 -0.01 0.05 -0.04 0.95 0.96 1nl3A1 GLU 806 H 0.05 0.37 -0.06 -0.55 8.60 8.42 1nl3A1 GLU 806 HA 0.05 0.03 0.50 -0.75 4.29 4.11 1nl3A1 GLU 806 HB2 0.07 0.06 0.10 -0.04 2.09 2.27 1nl3A1 GLU 806 HB3 0.07 0.01 -0.01 -0.04 1.99 2.01 1nl3A1 GLU 806 HG2 0.04 0.09 0.04 -0.04 2.34 2.46 1nl3A1 GLU 806 HG3 0.04 0.03 0.01 -0.04 2.34 2.38 1nl3A1 TYR 807 H 0.16 0.33 -0.36 -0.55 8.29 7.87 1nl3A1 TYR 807 HA 0.01 0.04 0.40 -0.75 4.56 4.25 1nl3A1 TYR 807 HB2 0.08 0.05 0.11 -0.04 3.06 3.26 1nl3A1 TYR 807 HB3 -0.09 0.08 0.19 -0.04 2.98 3.12 1nl3A1 TYR 807 HD2 -0.13 0.05 -0.08 -0.04 7.15 6.95 1nl3A1 TYR 807 HE2 -0.05 0.03 -0.02 -0.04 6.85 6.77 1nl3A1 GLN 808 H 0.03 0.43 -0.21 -0.55 8.47 8.17 1nl3A1 GLN 808 HA -0.28 0.04 0.57 -0.75 4.36 3.93 1nl3A1 GLN 808 HB2 0.03 0.18 0.28 -0.04 2.15 2.60 1nl3A1 GLN 808 HB3 0.11 0.00 0.03 -0.04 2.02 2.12 1nl3A1 GLN 808 HG2 0.39 -0.02 0.03 -0.04 2.40 2.75 1nl3A1 GLN 808 HG3 0.01 -0.03 0.07 -0.04 2.39 2.40 1nl3A1 GLN 808 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.95 1nl3A1 GLN 808 HE22 0.19 -0.00 -0.01 -0.04 7.69 7.83 1nl3A1 ARG 809 H 0.04 0.57 -0.02 -0.55 8.46 8.49 1nl3A1 ARG 809 HA 0.09 0.02 0.38 -0.75 4.34 4.08 1nl3A1 ARG 809 HB2 0.04 0.12 0.26 -0.04 1.90 2.27 1nl3A1 ARG 809 HB3 0.04 -0.00 0.06 -0.04 1.80 1.86 1nl3A1 ARG 809 HG2 0.05 -0.03 0.07 -0.04 1.67 1.71 1nl3A1 ARG 809 HG3 0.04 0.05 0.06 -0.04 1.67 1.78 1nl3A1 ARG 809 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 1nl3A1 ARG 809 HD3 0.03 -0.00 0.00 -0.04 3.22 3.21 1nl3A1 GLU 810 H 0.01 0.55 -0.05 -0.55 8.60 8.57 1nl3A1 GLU 810 HA 0.04 -0.02 0.33 -0.75 4.29 3.88 1nl3A1 GLU 810 HB2 0.00 0.21 0.15 -0.04 2.09 2.41 1nl3A1 GLU 810 HB3 0.01 -0.03 -0.06 -0.04 1.99 1.88 1nl3A1 GLU 810 HG2 0.04 -0.06 0.05 -0.04 2.34 2.32 1nl3A1 GLU 810 HG3 0.04 0.07 0.06 -0.04 2.34 2.47 1nl3A1 GLY 811 H -0.20 0.44 -0.37 -0.55 8.43 7.75 1nl3A1 GLY 811 HA2 -0.10 -0.02 0.49 -0.51 4.01 3.87 1nl3A1 GLY 811 HA3 -0.43 0.13 0.34 -0.51 4.01 3.54 1nl3A1 TYR 812 H -0.02 0.76 -0.10 -0.55 8.29 8.38 1nl3A1 TYR 812 HA 0.10 0.01 0.53 -0.75 4.56 4.45 1nl3A1 TYR 812 HB2 -0.01 0.20 0.21 -0.04 3.06 3.42 1nl3A1 TYR 812 HB3 0.05 -0.08 0.04 -0.04 2.98 2.95 1nl3A1 TYR 812 HD2 -0.04 -0.02 0.00 -0.04 7.15 7.05 1nl3A1 TYR 812 HE2 -0.17 -0.03 0.01 -0.04 6.85 6.62 1nl3A1 ASP 813 H 0.13 0.73 0.06 -0.55 8.40 8.77 1nl3A1 ASP 813 HA 0.10 0.00 0.56 -0.75 4.63 4.54 1nl3A1 ASP 813 HB2 0.07 0.08 0.17 -0.04 2.71 2.99 1nl3A1 ASP 813 HB3 0.07 -0.05 0.01 -0.04 2.70 2.69 1nl3A1 MET 814 H 0.10 0.63 -0.02 -0.55 8.47 8.63 1nl3A1 MET 814 HA 0.07 -0.08 0.40 -0.75 4.52 4.16 1nl3A1 MET 814 HB2 0.32 0.17 0.13 -0.04 2.15 2.72 1nl3A1 MET 814 HB3 0.21 -0.10 0.11 -0.04 2.03 2.21 1nl3A1 MET 814 HG2 0.10 -0.15 0.07 -0.04 2.63 2.61 1nl3A1 MET 814 HG3 0.09 0.23 0.21 -0.04 2.56 3.04 1nl3A1 MET 814 HE3 0.13 -0.02 -0.06 -0.04 2.10 2.10 1nl3A1 PHE 815 H 0.24 0.39 -0.51 -0.55 8.34 7.91 1nl3A1 PHE 815 HA -0.33 -0.02 0.27 -0.75 4.62 3.79 1nl3A1 PHE 815 HB2 0.12 0.06 0.14 -0.04 3.15 3.43 1nl3A1 PHE 815 HB3 0.15 0.18 0.24 -0.04 3.06 3.59 1nl3A1 PHE 815 HD2 0.19 0.00 -0.00 -0.04 7.28 7.43 1nl3A1 PHE 815 HE2 0.02 0.01 0.00 -0.04 7.38 7.37 1nl3A1 PHE 815 HZ -0.04 0.01 0.05 -0.04 7.32 7.30 1nl3A1 MET 816 H 0.14 0.61 0.02 -0.55 8.47 8.69 1nl3A1 MET 816 HA -0.20 0.01 0.54 -0.75 4.52 4.12 1nl3A1 MET 816 HB2 0.04 0.07 0.21 -0.04 2.15 2.43 1nl3A1 MET 816 HB3 -0.01 -0.07 0.07 -0.04 2.03 1.98 1nl3A1 MET 816 HG2 0.23 0.28 0.17 -0.04 2.63 3.28 1nl3A1 MET 816 HG3 0.09 -0.05 0.02 -0.04 2.56 2.59 1nl3A1 MET 816 HE3 0.07 -0.00 -0.01 -0.04 2.10 2.12 1nl3A1 ALA 817 H -0.00 0.71 0.04 -0.55 8.40 8.60 1nl3A1 ALA 817 HA -0.03 -0.01 0.47 -0.75 4.34 4.02 1nl3A1 ALA 817 HB3 0.01 0.01 0.08 -0.04 1.41 1.48 1nl3A1 MET 818 H -0.10 0.74 -0.17 -0.55 8.47 8.39 1nl3A1 MET 818 HA -0.04 -0.07 0.33 -0.75 4.52 3.99 1nl3A1 MET 818 HB2 -0.24 0.24 0.20 -0.04 2.15 2.32 1nl3A1 MET 818 HB3 -0.26 0.21 0.11 -0.04 2.03 2.05 1nl3A1 MET 818 HG2 0.03 -0.07 0.01 -0.04 2.63 2.56 1nl3A1 MET 818 HG3 -0.04 -0.06 0.05 -0.04 2.56 2.47 1nl3A1 MET 818 HE3 -0.07 0.00 -0.00 -0.04 2.10 1.99 1nl3A1 LEU 819 H -0.27 0.42 -0.24 -0.55 8.37 7.74 1nl3A1 LEU 819 HA -0.19 0.02 0.43 -0.75 4.35 3.86 1nl3A1 LEU 819 HB2 -0.29 0.14 0.28 -0.04 1.64 1.72 1nl3A1 LEU 819 HB3 -0.20 -0.07 0.04 -0.04 1.64 1.36 1nl3A1 LEU 819 HG -0.90 0.16 0.07 -0.04 1.64 0.92 1nl3A1 LEU 819 HD13 -0.36 -0.02 -0.00 -0.04 0.93 0.50 1nl3A1 LEU 819 HD23 -0.25 -0.02 0.01 -0.04 0.89 0.59 1nl3A1 ASP 820 H -0.11 0.60 -0.02 -0.55 8.40 8.32 1nl3A1 ASP 820 HA -0.09 -0.02 0.48 -0.75 4.63 4.26 1nl3A1 ASP 820 HB2 -0.05 0.12 0.23 -0.04 2.71 2.97 1nl3A1 ASP 820 HB3 -0.07 -0.07 0.07 -0.04 2.70 2.59 1nl3A1 GLY 821 H -0.04 0.68 0.01 -0.55 8.43 8.53 1nl3A1 GLY 821 HA2 -0.02 -0.08 0.39 -0.51 4.01 3.79 1nl3A1 GLY 821 HA3 -0.00 0.07 0.31 -0.51 4.01 3.87 1nl3A1 MET 822 H -0.05 0.39 -0.79 -0.55 8.47 7.48 1nl3A1 MET 822 HA 0.02 0.01 0.37 -0.75 4.52 4.17 1nl3A1 MET 822 HB2 -0.05 0.21 0.21 -0.04 2.15 2.48 1nl3A1 MET 822 HB3 -0.05 0.02 0.07 -0.04 2.03 2.02 1nl3A1 MET 822 HG2 -0.02 -0.04 -0.02 -0.04 2.63 2.51 1nl3A1 MET 822 HG3 0.02 -0.04 -0.07 -0.04 2.56 2.43 1nl3A1 MET 822 HE3 -0.09 -0.01 -0.02 -0.04 2.10 1.94 1nl3A1 LYS 823 H -0.06 0.42 -0.02 -0.55 8.42 8.21 1nl3A1 LYS 823 HA -0.06 0.03 0.37 -0.75 4.32 3.90 1nl3A1 LYS 823 HB2 -0.09 0.08 0.25 -0.04 1.87 2.07 1nl3A1 LYS 823 HB3 -0.09 -0.08 0.07 -0.04 1.79 1.66 1nl3A1 LYS 823 HG2 -0.08 -0.04 0.04 -0.04 1.46 1.35 1nl3A1 LYS 823 HG3 -0.08 0.25 0.10 -0.04 1.46 1.68 1nl3A1 LYS 823 HD2 -0.09 -0.02 0.02 -0.04 1.69 1.56 1nl3A1 LYS 823 HD3 -0.09 -0.05 0.03 -0.04 1.68 1.52 1nl3A1 LYS 823 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.82 1nl3A1 LYS 823 HE3 -0.09 0.04 -0.07 -0.04 2.99 2.83 1nl3A1 GLU 824 H -0.06 0.57 0.03 -0.55 8.60 8.60 1nl3A1 GLU 824 HA -0.08 0.00 0.33 -0.75 4.29 3.79 1nl3A1 GLU 824 HB2 -0.07 0.07 0.08 -0.04 2.09 2.13 1nl3A1 GLU 824 HB3 -0.01 -0.03 0.16 -0.04 1.99 2.07 1nl3A1 GLU 824 HG2 0.09 -0.03 -0.16 -0.04 2.34 2.20 1nl3A1 GLU 824 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.27 1nl3A1 GLU 825 H 0.01 0.45 -0.06 -0.55 8.60 8.46 1nl3A1 GLU 825 HA -0.02 -0.08 0.35 -0.75 4.29 3.78 1nl3A1 GLU 825 HB2 0.10 0.25 0.11 -0.04 2.09 2.51 1nl3A1 GLU 825 HB3 0.26 -0.06 0.04 -0.04 1.99 2.19 1nl3A1 GLU 825 HG2 0.09 -0.15 0.09 -0.04 2.34 2.33 1nl3A1 GLU 825 HG3 0.05 0.04 0.14 -0.04 2.34 2.52 1nl3A1 SER 826 H -0.00 0.34 -0.62 -0.55 8.46 7.64 1nl3A1 SER 826 HA 0.09 0.00 0.49 -0.75 4.49 4.32 1nl3A1 SER 826 HB2 -0.03 0.24 0.25 -0.04 3.95 4.37 1nl3A1 SER 826 HB3 -0.03 -0.10 -0.03 -0.04 3.93 3.73 1nl3A1 VAL 827 H -0.08 0.53 0.06 -0.55 8.24 8.20 1nl3A1 VAL 827 HA -0.11 0.01 0.51 -0.75 4.13 3.78 1nl3A1 VAL 827 HB -0.00 -0.06 0.06 -0.04 2.12 2.08 1nl3A1 VAL 827 HG13 -0.08 0.07 -0.09 -0.04 0.97 0.83 1nl3A1 VAL 827 HG23 0.09 0.02 -0.09 -0.04 0.95 0.93 1nl3A1 GLY 828 H -0.38 0.43 -0.12 -0.55 8.43 7.82 1nl3A1 GLY 828 HA2 -0.56 0.14 0.46 -0.51 4.01 3.53 1nl3A1 GLY 828 HA3 -2.37 -0.05 0.31 -0.51 4.01 1.39 1nl3A1 PHE 829 H -0.69 0.46 0.03 -0.55 8.34 7.59 1nl3A1 PHE 829 HA -0.00 0.10 0.38 -0.75 4.62 4.34 1nl3A1 PHE 829 HB2 -0.07 0.12 0.12 -0.04 3.15 3.28 1nl3A1 PHE 829 HB3 -0.01 -0.04 0.01 -0.04 3.06 2.98 1nl3A1 PHE 829 HD2 0.05 0.18 -0.06 -0.04 7.28 7.42 1nl3A1 PHE 829 HE2 0.07 0.13 -0.14 -0.04 7.38 7.40 1nl3A1 PHE 829 HZ -0.01 -0.15 -0.53 -0.04 7.32 6.59 1nl3A1 LEU 830 H -0.03 0.51 -0.40 -0.55 8.37 7.90 1nl3A1 LEU 830 HA -0.02 -0.03 0.45 -0.75 4.35 4.00 1nl3A1 LEU 830 HB2 -0.14 0.12 0.23 -0.04 1.64 1.81 1nl3A1 LEU 830 HB3 -0.16 -0.10 -0.02 -0.04 1.64 1.32 1nl3A1 LEU 830 HG -0.01 0.06 0.00 -0.04 1.64 1.64 1nl3A1 LEU 830 HD13 -0.06 -0.05 -0.15 -0.04 0.93 0.64 1nl3A1 LEU 830 HD23 0.01 -0.04 -0.06 -0.04 0.89 0.76 1nl3A1 PHE 831 H 0.05 0.67 0.01 -0.55 8.34 8.52 1nl3A1 PHE 831 HA 0.00 -0.05 0.48 -0.75 4.62 4.30 1nl3A1 PHE 831 HB2 -0.01 0.34 0.35 -0.04 3.15 3.79 1nl3A1 PHE 831 HB3 0.06 -0.11 0.12 -0.04 3.06 3.08 1nl3A1 PHE 831 HD2 0.03 0.08 -0.05 -0.04 7.28 7.31 1nl3A1 PHE 831 HE2 -0.00 -0.08 -0.19 -0.04 7.38 7.07 1nl3A1 PHE 831 HZ -0.10 -0.05 -0.05 -0.04 7.32 7.08 1nl3A1 ASN 832 H 0.11 0.47 0.02 -0.55 8.53 8.59 1nl3A1 ASN 832 HA 0.12 0.22 0.78 -0.75 4.76 5.12 1nl3A1 ASN 832 HB2 0.16 -0.03 -0.18 -0.04 2.88 2.79 1nl3A1 ASN 832 HB3 0.12 -0.18 -0.11 -0.04 2.79 2.58 1nl3A1 ASN 832 HD21 0.10 0.11 -0.25 -0.04 7.03 6.95 1nl3A1 ASN 832 HD22 0.22 -0.19 -0.00 -0.04 7.74 7.73 1nl3A1 VAL 833 H 0.13 0.47 -0.08 -0.55 8.24 8.21 1nl3A1 VAL 833 HA 0.19 0.05 0.30 -0.75 4.13 3.92 1nl3A1 VAL 833 HB 0.28 -0.02 0.18 -0.04 2.12 2.53 1nl3A1 VAL 833 HG13 0.05 0.01 -0.06 -0.04 0.97 0.93 1nl3A1 VAL 833 HG23 0.10 -0.01 -0.03 -0.04 0.95 0.98 1nl3A1 THR 834 H 0.10 0.65 0.43 -0.55 8.28 8.91 1nl3A1 THR 834 HA 0.05 -0.01 0.57 -0.75 4.39 4.25 1nl3A1 THR 834 HB 0.06 -0.06 0.24 -0.04 4.32 4.51 1nl3A1 THR 834 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 1nl3A1 VAL 835 H 0.03 0.16 0.12 -0.55 8.24 7.99 1nl3A1 VAL 835 HA 0.01 0.25 0.75 -0.75 4.13 4.39 1nl3A1 VAL 835 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 1nl3A1 VAL 835 HG13 -0.00 -0.02 0.03 -0.04 0.97 0.94 1nl3A1 VAL 835 HG23 0.01 0.06 -0.10 -0.04 0.95 0.87