============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 1 1.000 107.004 157.540 84.466 -99.200 -91.000 TYR 6 0.840 107.682 157.623 78.786 -99.200 -91.000 TYR 36 0.840 106.491 153.096 81.074 -99.200 -91.000 HIS 47 0.900 102.680 136.938 75.593 -99.200 -91.000 PHE 48 1.000 107.209 144.086 72.280 -99.200 -91.000 HIS 62 0.900 91.561 149.814 83.947 -99.200 -91.000 TYR 63 0.840 87.982 159.378 81.089 -99.200 -91.000 TYR 65 0.840 82.817 149.233 82.049 -99.200 -91.000 PHE 69 1.000 81.263 148.768 93.077 -99.200 -91.000 TRP 74 1.040 92.322 143.063 80.731 -99.200 -91.000 TRP6 74 1.020 92.274 144.320 78.730 -99.200 -91.000 HIS 78 0.900 97.345 137.511 74.201 -99.200 -91.000 TYR 81 0.840 103.331 142.454 78.837 -99.200 -91.000 HIS 83 0.900 94.201 145.542 83.842 -99.200 -91.000 HIS 103 0.900 101.949 135.733 88.935 -99.200 -91.000 PHE 105 1.000 100.041 134.598 80.480 -99.200 -91.000 TRP 107 1.040 98.824 135.408 90.597 -99.200 -91.000 TRP6 107 1.020 98.796 133.168 89.827 -99.200 -91.000 TYR 113 0.840 93.096 148.876 90.134 -99.200 -91.000 HIS 120 0.900 95.149 126.232 80.194 -99.200 -91.000 PHE 158 1.000 77.156 127.319 71.242 -99.200 -91.000 HIS 162 0.900 74.161 130.225 82.306 -99.200 -91.000 PHE 182 1.000 79.861 137.171 68.050 -99.200 -91.000 PHE 187 1.000 76.174 138.151 74.869 -99.200 -91.000 TYR 189 0.840 77.875 142.742 66.254 -99.200 -91.000 HIS 196 0.900 94.537 150.405 67.570 -99.200 -91.000 PHE 215 1.000 80.170 139.939 70.949 -99.200 -91.000 HIS 217 0.900 83.530 142.364 65.555 -99.200 -91.000 TYR 225 0.840 101.296 136.607 70.438 -99.200 -91.000 TYR 232 0.840 113.520 117.281 72.825 -99.200 -91.000 PHE 236 1.000 104.645 116.600 65.922 -99.200 -91.000 TRP 239 1.040 108.314 110.831 62.775 -99.200 -91.000 TRP6 239 1.020 106.029 110.931 63.371 -99.200 -91.000 PHE 263 1.000 101.913 117.924 58.334 -99.200 -91.000 PHE 267 1.000 103.575 116.287 53.025 -99.200 -91.000 TYR 271 0.840 97.900 122.609 59.604 -99.200 -91.000 PHE 272 1.000 92.307 117.751 58.338 -99.200 -91.000 HIS 280 0.900 86.313 119.351 65.677 -99.200 -91.000 PHE 284 1.000 89.176 116.168 61.982 -99.200 -91.000 TYR 293 0.840 92.499 108.302 55.487 -99.200 -91.000 TYR 300 0.840 102.229 124.200 73.144 -99.200 -91.000 PHE 303 1.000 97.707 125.818 75.788 -99.200 -91.000 TYR 308 0.840 91.629 113.047 82.090 -99.200 -91.000 HIS 313 0.900 82.579 108.763 76.012 -99.200 -91.000 PHE 324 1.000 95.909 111.723 72.026 -99.200 -91.000 HIS 339 0.900 100.269 129.612 79.261 -99.200 -91.000 PHE 343 1.000 99.570 119.589 87.335 -99.200 -91.000 TYR 347 0.840 96.652 115.244 81.828 -99.200 -91.000 TYR 367 0.840 109.203 103.859 62.516 -99.200 -91.000 TYR 370 0.840 102.070 107.128 61.215 -99.200 -91.000 HIS 371 0.900 104.694 102.767 61.358 -99.200 -91.000 TYR 372 0.840 100.229 100.326 70.821 -99.200 -91.000 TYR 381 0.840 107.426 116.657 71.587 -99.200 -91.000 PHE 416 1.000 109.838 106.533 84.613 -99.200 -91.000 PHE 437 1.000 107.540 102.231 75.528 -99.200 -91.000 HIS 452 0.900 120.809 98.357 91.637 -99.200 -91.000 HIS 476 0.900 105.084 92.237 90.688 -99.200 -91.000 PHE 490 1.000 105.938 124.521 94.982 -99.200 -91.000 PHE 491 1.000 98.098 124.899 90.432 -99.200 -91.000 TRP 516 1.040 114.192 108.966 100.530 -99.200 -91.000 TRP6 516 1.020 114.948 107.066 99.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o1sA1 PHE 3 HA 0.07 -0.00 0.12 -0.75 4.62 4.04 2o1sA1 PHE 3 HB2 0.17 -0.08 0.04 -0.04 3.15 3.24 2o1sA1 PHE 3 HB3 0.07 0.03 -0.02 -0.04 3.06 3.11 2o1sA1 PHE 3 HD2 -0.02 -0.01 -0.17 -0.04 7.28 7.04 2o1sA1 PHE 3 HE2 -0.30 -0.01 -0.15 -0.04 7.38 6.87 2o1sA1 PHE 3 HZ -0.06 -0.00 -0.27 -0.04 7.32 6.95 2o1sA1 ASP 4 H -0.01 0.16 0.00 -0.55 8.40 8.01 2o1sA1 ASP 4 HA -0.10 0.07 0.44 -0.75 4.63 4.29 2o1sA1 ASP 4 HB2 -0.03 0.09 0.13 -0.04 2.71 2.86 2o1sA1 ASP 4 HB3 -0.21 -0.01 0.20 -0.04 2.70 2.64 2o1sA1 ILE 5 H -0.07 0.53 0.34 -0.55 8.25 8.49 2o1sA1 ILE 5 HA -0.17 0.11 0.20 -0.75 4.18 3.56 2o1sA1 ILE 5 HB 0.01 -0.06 0.10 -0.04 1.89 1.91 2o1sA1 ILE 5 HG12 0.33 0.00 -0.00 -0.04 1.49 1.78 2o1sA1 ILE 5 HG13 0.20 0.31 0.10 -0.04 1.21 1.78 2o1sA1 ILE 5 HG23 0.04 -0.00 -0.13 -0.04 0.93 0.80 2o1sA1 ILE 5 HD13 0.10 -0.01 0.01 -0.04 0.88 0.94 2o1sA1 ALA 6 H -0.12 0.04 -0.32 -0.55 8.40 7.46 2o1sA1 ALA 6 HA -0.07 0.17 0.56 -0.75 4.34 4.25 2o1sA1 ALA 6 HB3 -0.07 0.00 0.00 -0.04 1.41 1.31 2o1sA1 LYS 7 H -0.27 0.15 -0.24 -0.55 8.42 7.51 2o1sA1 LYS 7 HA -0.30 0.08 0.51 -0.75 4.32 3.85 2o1sA1 LYS 7 HB2 -0.32 -0.08 0.07 -0.04 1.87 1.51 2o1sA1 LYS 7 HB3 -0.70 0.11 0.07 -0.04 1.79 1.22 2o1sA1 LYS 7 HG2 -1.11 0.01 -0.05 -0.04 1.46 0.27 2o1sA1 LYS 7 HG3 -0.36 -0.02 0.06 -0.04 1.46 1.10 2o1sA1 LYS 7 HD2 -0.18 -0.03 0.01 -0.04 1.69 1.44 2o1sA1 LYS 7 HD3 -0.28 0.01 -0.02 -0.04 1.68 1.35 2o1sA1 LYS 7 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2o1sA1 LYS 7 HE3 -0.08 0.01 -0.05 -0.04 2.99 2.83 2o1sA1 TYR 8 H -0.28 0.31 -0.44 -0.55 8.29 7.34 2o1sA1 TYR 8 HA -0.04 0.15 0.75 -0.75 4.56 4.67 2o1sA1 TYR 8 HB2 -0.22 0.04 0.06 -0.04 3.06 2.91 2o1sA1 TYR 8 HB3 0.01 -0.14 0.06 -0.04 2.98 2.88 2o1sA1 TYR 8 HD2 -0.31 0.01 -0.03 -0.04 7.15 6.78 2o1sA1 TYR 8 HE2 0.09 -0.04 -0.09 -0.04 6.85 6.77 2o1sA1 PRO 9 HA 0.03 0.25 0.47 -0.51 4.44 4.68 2o1sA1 PRO 9 HB2 0.01 0.00 -0.02 -0.04 2.28 2.24 2o1sA1 PRO 9 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 2o1sA1 PRO 9 HG2 0.02 -0.11 0.04 -0.04 2.03 1.94 2o1sA1 PRO 9 HG3 -0.01 0.06 0.02 -0.04 2.03 2.07 2o1sA1 PRO 9 HD2 -0.01 0.12 -0.06 -0.04 3.68 3.69 2o1sA1 PRO 9 HD3 -0.07 0.39 -0.30 -0.04 3.65 3.63 2o1sA1 THR 10 H 0.07 0.08 -0.21 -0.55 8.28 7.67 2o1sA1 THR 10 HA 0.05 0.19 0.59 -0.75 4.39 4.47 2o1sA1 THR 10 HB 0.06 -0.04 -0.02 -0.04 4.32 4.28 2o1sA1 THR 10 HG23 0.04 0.03 -0.09 -0.04 1.22 1.16 2o1sA1 LEU 11 H 0.12 0.03 -0.13 -0.55 8.37 7.85 2o1sA1 LEU 11 HA 0.03 0.07 0.29 -0.75 4.35 3.98 2o1sA1 LEU 11 HB2 0.10 -0.11 0.03 -0.04 1.64 1.62 2o1sA1 LEU 11 HB3 0.16 0.10 -0.13 -0.04 1.64 1.74 2o1sA1 LEU 11 HG -0.04 -0.05 -0.09 -0.04 1.64 1.42 2o1sA1 LEU 11 HD13 -0.42 0.01 -0.13 -0.04 0.93 0.35 2o1sA1 LEU 11 HD23 -0.15 0.02 -0.03 -0.04 0.89 0.69 2o1sA1 ALA 12 H 0.21 0.36 -0.48 -0.55 8.40 7.95 2o1sA1 ALA 12 HA 0.24 0.02 0.29 -0.75 4.34 4.13 2o1sA1 ALA 12 HB3 0.22 0.05 0.03 -0.04 1.41 1.67 2o1sA1 LEU 13 H 0.06 0.37 -0.50 -0.55 8.37 7.76 2o1sA1 LEU 13 HA 0.03 0.04 0.44 -0.75 4.35 4.10 2o1sA1 LEU 13 HB2 0.04 0.11 0.07 -0.04 1.64 1.82 2o1sA1 LEU 13 HB3 0.03 -0.07 0.16 -0.04 1.64 1.72 2o1sA1 LEU 13 HG 0.05 0.22 0.17 -0.04 1.64 2.04 2o1sA1 LEU 13 HD13 0.03 -0.04 0.03 -0.04 0.93 0.91 2o1sA1 LEU 13 HD23 0.04 -0.03 -0.07 -0.04 0.89 0.78 2o1sA1 VAL 14 H -0.03 0.49 -0.75 -0.55 8.24 7.40 2o1sA1 VAL 14 HA -0.03 0.03 0.98 -0.75 4.13 4.36 2o1sA1 VAL 14 HB -0.05 0.09 0.10 -0.04 2.12 2.21 2o1sA1 VAL 14 HG13 -0.05 -0.02 -0.16 -0.04 0.97 0.70 2o1sA1 VAL 14 HG23 0.02 0.00 -0.27 -0.04 0.95 0.66 2o1sA1 ASP 15 H -0.06 0.01 0.19 -0.55 8.40 7.99 2o1sA1 ASP 15 HA -0.15 0.18 0.88 -0.75 4.63 4.79 2o1sA1 ASP 15 HB2 -0.06 -0.02 0.05 -0.04 2.71 2.64 2o1sA1 ASP 15 HB3 -0.08 -0.01 0.05 -0.04 2.70 2.62 2o1sA1 SER 16 H -0.06 0.05 0.26 -0.55 8.46 8.15 2o1sA1 SER 16 HA -0.17 0.22 0.71 -0.75 4.49 4.49 2o1sA1 SER 16 HB2 0.04 0.04 0.15 -0.04 3.95 4.14 2o1sA1 SER 16 HB3 -0.02 0.13 -0.09 -0.04 3.93 3.91 2o1sA1 THR 17 H -0.10 0.22 0.17 -0.55 8.28 8.03 2o1sA1 THR 17 HA -0.01 0.08 0.42 -0.75 4.39 4.13 2o1sA1 THR 17 HB 0.17 0.23 0.11 -0.04 4.32 4.79 2o1sA1 THR 17 HG23 -0.30 -0.01 0.02 -0.04 1.22 0.89 2o1sA1 GLN 18 H 0.07 -0.00 -0.24 -0.55 8.47 7.75 2o1sA1 GLN 18 HA 0.04 0.19 0.37 -0.75 4.36 4.21 2o1sA1 GLN 18 HB2 0.06 0.05 0.09 -0.04 2.15 2.31 2o1sA1 GLN 18 HB3 0.03 -0.11 0.05 -0.04 2.02 1.95 2o1sA1 GLN 18 HG2 0.01 0.00 -0.17 -0.04 2.40 2.20 2o1sA1 GLN 18 HG3 0.01 0.07 0.02 -0.04 2.39 2.45 2o1sA1 GLN 18 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2o1sA1 GLN 18 HE22 0.00 0.05 -0.01 -0.04 7.69 7.69 2o1sA1 GLU 19 H 0.01 0.02 -0.15 -0.55 8.60 7.93 2o1sA1 GLU 19 HA 0.02 0.05 0.42 -0.75 4.29 4.02 2o1sA1 GLU 19 HB2 -0.00 -0.04 0.28 -0.04 2.09 2.28 2o1sA1 GLU 19 HB3 0.01 0.19 0.14 -0.04 1.99 2.29 2o1sA1 GLU 19 HG2 0.00 0.04 0.05 -0.04 2.34 2.39 2o1sA1 GLU 19 HG3 -0.00 -0.10 0.11 -0.04 2.34 2.31 2o1sA1 LEU 20 H 0.03 0.34 -0.09 -0.55 8.37 8.10 2o1sA1 LEU 20 HA 0.09 -0.03 0.34 -0.75 4.35 3.99 2o1sA1 LEU 20 HB2 0.05 -0.08 0.06 -0.04 1.64 1.64 2o1sA1 LEU 20 HB3 0.08 0.20 0.17 -0.04 1.64 2.05 2o1sA1 LEU 20 HG 0.29 0.11 -0.38 -0.04 1.64 1.62 2o1sA1 LEU 20 HD13 0.13 -0.04 -0.05 -0.04 0.93 0.93 2o1sA1 LEU 20 HD23 0.18 0.01 -0.12 -0.04 0.89 0.92 2o1sA1 ARG 21 H 0.04 0.55 -0.21 -0.55 8.46 8.29 2o1sA1 ARG 21 HA -0.24 0.02 0.45 -0.75 4.34 3.81 2o1sA1 ARG 21 HB2 -0.05 0.04 0.15 -0.04 1.90 2.00 2o1sA1 ARG 21 HB3 -0.19 -0.08 0.14 -0.04 1.80 1.63 2o1sA1 ARG 21 HG2 -0.23 0.04 0.20 -0.04 1.67 1.64 2o1sA1 ARG 21 HG3 0.02 0.12 0.13 -0.04 1.67 1.89 2o1sA1 ARG 21 HD2 -0.10 -0.10 -0.03 -0.04 3.22 2.94 2o1sA1 ARG 21 HD3 -0.01 0.21 -0.18 -0.04 3.22 3.20 2o1sA1 LEU 22 H 0.04 0.56 -0.55 -0.55 8.37 7.87 2o1sA1 LEU 22 HA 0.02 0.05 0.67 -0.75 4.35 4.33 2o1sA1 LEU 22 HB2 0.03 0.25 0.21 -0.04 1.64 2.09 2o1sA1 LEU 22 HB3 0.03 -0.15 0.05 -0.04 1.64 1.52 2o1sA1 LEU 22 HG 0.01 0.23 0.03 -0.04 1.64 1.87 2o1sA1 LEU 22 HD13 0.01 -0.06 0.01 -0.04 0.93 0.85 2o1sA1 LEU 22 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.82 2o1sA1 LEU 23 H 0.12 0.35 -0.03 -0.55 8.37 8.26 2o1sA1 LEU 23 HA 0.08 -0.03 0.40 -0.75 4.35 4.05 2o1sA1 LEU 23 HB2 0.16 0.19 0.07 -0.04 1.64 2.01 2o1sA1 LEU 23 HB3 0.07 -0.08 -0.03 -0.04 1.64 1.56 2o1sA1 LEU 23 HG 0.07 0.09 0.03 -0.04 1.64 1.79 2o1sA1 LEU 23 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.87 2o1sA1 LEU 23 HD23 0.05 -0.03 0.01 -0.04 0.89 0.88 2o1sA1 PRO 24 HA 0.11 0.18 0.61 -0.51 4.44 4.82 2o1sA1 PRO 24 HB2 0.03 -0.12 0.04 -0.04 2.28 2.19 2o1sA1 PRO 24 HB3 0.05 0.11 0.12 -0.04 2.02 2.25 2o1sA1 PRO 24 HG2 0.03 -0.14 0.09 -0.04 2.03 1.97 2o1sA1 PRO 24 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 2o1sA1 PRO 24 HD2 0.05 0.05 0.22 -0.04 3.68 3.97 2o1sA1 PRO 24 HD3 0.05 0.22 0.19 -0.04 3.65 4.07 2o1sA1 LYS 25 H 0.07 0.22 0.15 -0.55 8.42 8.32 2o1sA1 LYS 25 HA -0.23 0.15 0.32 -0.75 4.32 3.80 2o1sA1 LYS 25 HB2 0.01 -0.07 0.15 -0.04 1.87 1.92 2o1sA1 LYS 25 HB3 -0.05 -0.04 -0.04 -0.04 1.79 1.63 2o1sA1 LYS 25 HG2 -0.08 0.06 0.04 -0.04 1.46 1.44 2o1sA1 LYS 25 HG3 0.12 0.08 0.10 -0.04 1.46 1.73 2o1sA1 LYS 25 HD2 0.04 -0.03 0.03 -0.04 1.69 1.68 2o1sA1 LYS 25 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 2o1sA1 LYS 25 HE2 0.14 0.05 -0.03 -0.04 2.99 3.11 2o1sA1 LYS 25 HE3 0.12 0.06 0.01 -0.04 2.99 3.14 2o1sA1 GLU 26 H -0.00 0.13 -0.15 -0.55 8.60 8.03 2o1sA1 GLU 26 HA -0.01 0.02 0.36 -0.75 4.29 3.91 2o1sA1 GLU 26 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 2o1sA1 GLU 26 HB3 0.00 0.00 0.10 -0.04 1.99 2.05 2o1sA1 GLU 26 HG2 0.01 0.05 -0.11 -0.04 2.34 2.25 2o1sA1 GLU 26 HG3 0.01 0.03 -0.03 -0.04 2.34 2.31 2o1sA1 SER 27 H -0.01 0.62 -0.58 -0.55 8.46 7.94 2o1sA1 SER 27 HA 0.01 0.04 0.62 -0.75 4.49 4.41 2o1sA1 SER 27 HB2 0.02 -0.07 0.05 -0.04 3.95 3.91 2o1sA1 SER 27 HB3 0.02 0.31 0.06 -0.04 3.93 4.28 2o1sA1 LEU 28 H -0.06 0.67 -0.09 -0.55 8.37 8.35 2o1sA1 LEU 28 HA -0.03 0.04 0.37 -0.75 4.35 3.99 2o1sA1 LEU 28 HB2 -0.12 0.06 0.09 -0.04 1.64 1.63 2o1sA1 LEU 28 HB3 -0.10 -0.09 -0.06 -0.04 1.64 1.35 2o1sA1 LEU 28 HG -0.23 0.09 0.01 -0.04 1.64 1.47 2o1sA1 LEU 28 HD13 -0.87 0.01 -0.09 -0.04 0.93 -0.07 2o1sA1 LEU 28 HD23 -0.09 0.02 -0.14 -0.04 0.89 0.63 2o1sA1 PRO 29 HA 0.02 0.00 0.43 -0.51 4.44 4.38 2o1sA1 PRO 29 HB2 0.01 0.08 0.03 -0.04 2.28 2.35 2o1sA1 PRO 29 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2o1sA1 PRO 29 HG2 -0.00 0.08 0.05 -0.04 2.03 2.12 2o1sA1 PRO 29 HG3 -0.01 -0.11 0.06 -0.04 2.03 1.93 2o1sA1 PRO 29 HD2 -0.01 0.35 -0.24 -0.04 3.68 3.74 2o1sA1 PRO 29 HD3 -0.04 0.22 0.09 -0.04 3.65 3.88 2o1sA1 LYS 30 H 0.01 0.28 -0.35 -0.55 8.42 7.81 2o1sA1 LYS 30 HA 0.03 0.03 0.44 -0.75 4.32 4.06 2o1sA1 LYS 30 HB2 0.02 0.00 0.09 -0.04 1.87 1.94 2o1sA1 LYS 30 HB3 0.02 0.25 0.12 -0.04 1.79 2.13 2o1sA1 LYS 30 HG2 0.04 -0.07 -0.20 -0.04 1.46 1.20 2o1sA1 LYS 30 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 2o1sA1 LYS 30 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2o1sA1 LYS 30 HD3 0.02 0.05 -0.01 -0.04 1.68 1.71 2o1sA1 LYS 30 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2o1sA1 LYS 30 HE3 0.03 -0.10 -0.03 -0.04 2.99 2.84 2o1sA1 LEU 31 H 0.03 0.44 -0.14 -0.55 8.37 8.14 2o1sA1 LEU 31 HA 0.05 -0.08 0.35 -0.75 4.35 3.92 2o1sA1 LEU 31 HB2 0.03 0.06 0.02 -0.04 1.64 1.71 2o1sA1 LEU 31 HB3 0.03 0.17 0.16 -0.04 1.64 1.96 2o1sA1 LEU 31 HG 0.05 -0.04 -0.32 -0.04 1.64 1.29 2o1sA1 LEU 31 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.78 2o1sA1 LEU 31 HD23 0.05 0.03 -0.10 -0.04 0.89 0.83 2o1sA1 CYS 32 H 0.04 0.60 -0.16 -0.55 8.50 8.44 2o1sA1 CYS 32 HA 0.06 0.01 0.31 -0.75 4.58 4.22 2o1sA1 CYS 32 HB2 0.05 0.20 0.15 -0.04 2.97 3.33 2o1sA1 CYS 32 HB3 0.07 -0.07 -0.03 -0.04 2.97 2.90 2o1sA1 ASP 33 H 0.05 0.44 -0.22 -0.55 8.40 8.12 2o1sA1 ASP 33 HA 0.06 0.01 0.46 -0.75 4.63 4.40 2o1sA1 ASP 33 HB2 0.05 0.16 0.19 -0.04 2.71 3.07 2o1sA1 ASP 33 HB3 0.06 -0.04 0.05 -0.04 2.70 2.72 2o1sA1 GLU 34 H 0.09 0.51 -0.08 -0.55 8.60 8.58 2o1sA1 GLU 34 HA 0.24 0.05 0.52 -0.75 4.29 4.35 2o1sA1 GLU 34 HB2 0.11 0.13 0.21 -0.04 2.09 2.50 2o1sA1 GLU 34 HB3 0.22 -0.06 0.04 -0.04 1.99 2.15 2o1sA1 GLU 34 HG2 0.21 0.11 0.13 -0.04 2.34 2.75 2o1sA1 GLU 34 HG3 0.11 0.09 0.07 -0.04 2.34 2.57 2o1sA1 LEU 35 H 0.08 0.74 -0.05 -0.55 8.37 8.59 2o1sA1 LEU 35 HA 0.06 0.02 0.39 -0.75 4.35 4.06 2o1sA1 LEU 35 HB2 0.05 0.04 0.03 -0.04 1.64 1.71 2o1sA1 LEU 35 HB3 0.07 0.07 0.10 -0.04 1.64 1.84 2o1sA1 LEU 35 HG 0.08 -0.05 -0.15 -0.04 1.64 1.49 2o1sA1 LEU 35 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 2o1sA1 LEU 35 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 2o1sA1 ARG 36 H 0.09 0.57 -0.18 -0.55 8.46 8.38 2o1sA1 ARG 36 HA 0.09 0.02 0.48 -0.75 4.34 4.18 2o1sA1 ARG 36 HB2 0.07 0.01 0.14 -0.04 1.90 2.08 2o1sA1 ARG 36 HB3 0.07 0.09 0.20 -0.04 1.80 2.13 2o1sA1 ARG 36 HG2 0.07 -0.00 -0.16 -0.04 1.67 1.54 2o1sA1 ARG 36 HG3 0.08 -0.04 0.08 -0.04 1.67 1.74 2o1sA1 ARG 36 HD2 0.03 -0.00 0.02 -0.04 3.22 3.23 2o1sA1 ARG 36 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 2o1sA1 ARG 37 H 0.13 0.59 -0.04 -0.55 8.46 8.59 2o1sA1 ARG 37 HA 0.10 0.01 0.42 -0.75 4.34 4.11 2o1sA1 ARG 37 HB2 0.30 0.08 0.17 -0.04 1.90 2.41 2o1sA1 ARG 37 HB3 0.21 -0.04 0.03 -0.04 1.80 1.96 2o1sA1 ARG 37 HG2 0.09 -0.07 0.06 -0.04 1.67 1.70 2o1sA1 ARG 37 HG3 0.11 0.29 0.14 -0.04 1.67 2.17 2o1sA1 ARG 37 HD2 0.07 -0.03 0.02 -0.04 3.22 3.24 2o1sA1 ARG 37 HD3 0.06 -0.05 0.01 -0.04 3.22 3.20 2o1sA1 TYR 38 H 0.14 0.71 -0.17 -0.55 8.29 8.42 2o1sA1 TYR 38 HA -0.20 -0.00 0.38 -0.75 4.56 3.98 2o1sA1 TYR 38 HB2 -0.72 0.05 0.08 -0.04 3.06 2.42 2o1sA1 TYR 38 HB3 -0.18 0.07 0.11 -0.04 2.98 2.95 2o1sA1 TYR 38 HD2 -0.55 -0.00 -0.10 -0.04 7.15 6.46 2o1sA1 TYR 38 HE2 0.09 -0.01 -0.02 -0.04 6.85 6.87 2o1sA1 LEU 39 H 0.08 0.48 -0.33 -0.55 8.37 8.06 2o1sA1 LEU 39 HA -0.04 -0.02 0.39 -0.75 4.35 3.92 2o1sA1 LEU 39 HB2 0.10 0.22 0.18 -0.04 1.64 2.11 2o1sA1 LEU 39 HB3 0.11 0.07 0.05 -0.04 1.64 1.82 2o1sA1 LEU 39 HG 0.16 -0.04 -0.05 -0.04 1.64 1.66 2o1sA1 LEU 39 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.91 2o1sA1 LEU 39 HD23 0.26 -0.03 -0.01 -0.04 0.89 1.07 2o1sA1 LEU 40 H 0.01 0.41 -0.20 -0.55 8.37 8.05 2o1sA1 LEU 40 HA -0.16 0.03 0.50 -0.75 4.35 3.96 2o1sA1 LEU 40 HB2 0.02 0.10 0.12 -0.04 1.64 1.84 2o1sA1 LEU 40 HB3 -0.03 -0.06 0.09 -0.04 1.64 1.60 2o1sA1 LEU 40 HG 0.09 0.13 0.05 -0.04 1.64 1.87 2o1sA1 LEU 40 HD13 0.07 -0.03 -0.01 -0.04 0.93 0.92 2o1sA1 LEU 40 HD23 0.15 -0.02 -0.02 -0.04 0.89 0.95 2o1sA1 ASP 41 H -0.11 0.28 -0.38 -0.55 8.40 7.64 2o1sA1 ASP 41 HA -0.07 0.16 0.89 -0.75 4.63 4.85 2o1sA1 ASP 41 HB2 0.01 0.02 0.06 -0.04 2.71 2.76 2o1sA1 ASP 41 HB3 0.03 -0.08 0.06 -0.04 2.70 2.67 2o1sA1 SER 42 H -0.31 0.32 -0.06 -0.55 8.46 7.86 2o1sA1 SER 42 HA -0.17 0.21 1.05 -0.75 4.49 4.83 2o1sA1 SER 42 HB2 -0.28 -0.10 -0.06 -0.04 3.95 3.47 2o1sA1 SER 42 HB3 -0.53 -0.05 -0.02 -0.04 3.93 3.28 2o1sA1 VAL 43 H -0.17 0.28 0.04 -0.55 8.24 7.84 2o1sA1 VAL 43 HA -0.08 0.14 0.66 -0.75 4.13 4.09 2o1sA1 VAL 43 HB 0.02 0.07 0.07 -0.04 2.12 2.24 2o1sA1 VAL 43 HG13 0.19 0.02 -0.15 -0.04 0.97 0.99 2o1sA1 VAL 43 HG23 0.00 0.02 -0.08 -0.04 0.95 0.85 2o1sA1 SER 44 H -0.05 0.24 0.18 -0.55 8.46 8.28 2o1sA1 SER 44 HA -0.08 0.09 0.47 -0.75 4.49 4.21 2o1sA1 SER 44 HB2 -0.04 0.13 0.15 -0.04 3.95 4.14 2o1sA1 SER 44 HB3 -0.02 0.07 0.17 -0.04 3.93 4.11 2o1sA1 ARG 45 H -0.12 0.23 0.21 -0.55 8.46 8.23 2o1sA1 ARG 45 HA -0.27 0.07 0.35 -0.75 4.34 3.74 2o1sA1 ARG 45 HB2 -0.04 -0.01 0.09 -0.04 1.90 1.91 2o1sA1 ARG 45 HB3 0.03 -0.00 0.13 -0.04 1.80 1.92 2o1sA1 ARG 45 HG2 -0.19 0.04 0.14 -0.04 1.67 1.63 2o1sA1 ARG 45 HG3 -0.14 0.00 0.08 -0.04 1.67 1.57 2o1sA1 ARG 45 HD2 -1.25 -0.09 0.06 -0.04 3.22 1.90 2o1sA1 ARG 45 HD3 -0.82 0.07 -0.04 -0.04 3.22 2.39 2o1sA1 SER 46 H 0.01 0.05 -0.58 -0.55 8.46 7.38 2o1sA1 SER 46 HA 0.06 0.07 0.39 -0.75 4.49 4.25 2o1sA1 SER 46 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 2o1sA1 SER 46 HB3 0.01 0.02 -0.02 -0.04 3.93 3.90 2o1sA1 SER 47 H 0.12 0.53 -0.52 -0.55 8.46 8.04 2o1sA1 SER 47 HA 0.04 0.16 0.67 -0.75 4.49 4.60 2o1sA1 SER 47 HB2 0.23 0.18 0.03 -0.04 3.95 4.35 2o1sA1 SER 47 HB3 0.28 -0.13 0.02 -0.04 3.93 4.07 2o1sA1 GLY 48 H 0.28 0.53 -0.15 -0.55 8.43 8.55 2o1sA1 GLY 48 HA2 0.10 0.07 0.47 -0.51 4.01 4.14 2o1sA1 GLY 48 HA3 0.04 0.08 0.34 -0.51 4.01 3.95 2o1sA1 HIS 49 H -0.12 1.23 0.39 -0.55 8.41 9.36 2o1sA1 HIS 49 HA -0.39 -0.04 0.47 -0.75 4.63 3.91 2o1sA1 HIS 49 HB2 -0.21 0.08 0.13 -0.04 3.26 3.22 2o1sA1 HIS 49 HB3 -0.49 0.16 0.21 -0.04 3.20 3.03 2o1sA1 HIS 49 HD2 0.12 0.11 0.07 -0.04 6.97 7.23 2o1sA1 HIS 49 HE1 0.12 -0.02 -0.01 -0.04 7.75 7.80 2o1sA1 PHE 50 H 0.07 0.12 -0.62 -0.55 8.34 7.36 2o1sA1 PHE 50 HA -0.34 0.04 0.36 -0.75 4.62 3.92 2o1sA1 PHE 50 HB2 0.03 0.07 -0.04 -0.04 3.15 3.17 2o1sA1 PHE 50 HB3 0.08 0.03 -0.06 -0.04 3.06 3.06 2o1sA1 PHE 50 HD2 0.01 -0.07 -0.26 -0.04 7.28 6.93 2o1sA1 PHE 50 HE2 0.02 0.03 0.05 -0.04 7.38 7.45 2o1sA1 PHE 50 HZ 0.03 0.00 0.04 -0.04 7.32 7.36 2o1sA1 ALA 51 H -1.17 0.49 -0.27 -0.55 8.40 6.91 2o1sA1 ALA 51 HA -0.42 0.02 0.40 -0.75 4.34 3.59 2o1sA1 ALA 51 HB3 -0.46 0.01 0.08 -0.04 1.41 1.00 2o1sA1 SER 52 H -0.30 0.20 -0.14 -0.55 8.46 7.68 2o1sA1 SER 52 HA -0.08 0.08 0.41 -0.75 4.49 4.15 2o1sA1 SER 52 HB2 -0.43 0.31 0.06 -0.04 3.95 3.84 2o1sA1 SER 52 HB3 -0.46 -0.11 -0.10 -0.04 3.93 3.22 2o1sA1 GLY 53 H -0.28 0.39 -0.42 -0.55 8.43 7.58 2o1sA1 GLY 53 HA2 -0.19 0.07 0.46 -0.51 4.01 3.85 2o1sA1 GLY 53 HA3 -0.14 0.01 0.27 -0.51 4.01 3.64 2o1sA1 LEU 54 H -0.05 0.45 -0.17 -0.55 8.37 8.06 2o1sA1 LEU 54 HA 0.06 -0.03 0.37 -0.75 4.35 3.99 2o1sA1 LEU 54 HB2 0.01 0.31 0.17 -0.04 1.64 2.09 2o1sA1 LEU 54 HB3 0.05 -0.09 0.02 -0.04 1.64 1.58 2o1sA1 LEU 54 HG 0.12 0.19 0.08 -0.04 1.64 1.98 2o1sA1 LEU 54 HD13 0.10 -0.02 0.03 -0.04 0.93 1.01 2o1sA1 LEU 54 HD23 0.11 -0.03 0.04 -0.04 0.89 0.98 2o1sA1 GLY 55 H 0.02 0.31 -0.47 -0.55 8.43 7.74 2o1sA1 GLY 55 HA2 0.28 -0.02 0.41 -0.51 4.01 4.16 2o1sA1 GLY 55 HA3 0.10 0.14 0.27 -0.51 4.01 4.00 2o1sA1 THR 56 H 0.03 0.67 -0.31 -0.55 8.28 8.12 2o1sA1 THR 56 HA 0.07 0.17 0.98 -0.75 4.39 4.85 2o1sA1 THR 56 HB 0.18 -0.12 0.12 -0.04 4.32 4.47 2o1sA1 THR 56 HG23 0.09 -0.00 -0.11 -0.04 1.22 1.16 2o1sA1 VAL 57 H 0.11 0.42 -0.12 -0.55 8.24 8.10 2o1sA1 VAL 57 HA 0.09 0.04 0.33 -0.75 4.13 3.83 2o1sA1 VAL 57 HB 0.12 0.01 0.16 -0.04 2.12 2.38 2o1sA1 VAL 57 HG13 0.09 0.01 -0.11 -0.04 0.97 0.92 2o1sA1 VAL 57 HG23 0.08 0.03 0.03 -0.04 0.95 1.06 2o1sA1 GLU 58 H 0.15 0.20 -0.09 -0.55 8.60 8.32 2o1sA1 GLU 58 HA 0.09 0.03 0.37 -0.75 4.29 4.02 2o1sA1 GLU 58 HB2 0.09 0.24 0.11 -0.04 2.09 2.48 2o1sA1 GLU 58 HB3 0.06 -0.08 -0.21 -0.04 1.99 1.72 2o1sA1 GLU 58 HG2 0.13 0.08 -0.14 -0.04 2.34 2.37 2o1sA1 GLU 58 HG3 0.09 -0.05 -0.00 -0.04 2.34 2.34 2o1sA1 LEU 59 H 0.07 0.14 -0.32 -0.55 8.37 7.72 2o1sA1 LEU 59 HA 0.04 0.03 0.32 -0.75 4.35 3.99 2o1sA1 LEU 59 HB2 0.02 0.04 0.08 -0.04 1.64 1.73 2o1sA1 LEU 59 HB3 0.14 0.07 0.10 -0.04 1.64 1.91 2o1sA1 LEU 59 HG 0.08 0.01 -0.31 -0.04 1.64 1.38 2o1sA1 LEU 59 HD13 -0.06 -0.00 -0.03 -0.04 0.93 0.79 2o1sA1 LEU 59 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 2o1sA1 THR 60 H 0.19 0.68 -0.20 -0.55 8.28 8.40 2o1sA1 THR 60 HA 0.36 0.03 0.36 -0.75 4.39 4.38 2o1sA1 THR 60 HB 0.20 0.08 0.01 -0.04 4.32 4.57 2o1sA1 THR 60 HG23 0.44 -0.02 -0.31 -0.04 1.22 1.29 2o1sA1 VAL 61 H 0.15 0.45 -0.10 -0.55 8.24 8.19 2o1sA1 VAL 61 HA 0.19 0.06 0.33 -0.75 4.13 3.96 2o1sA1 VAL 61 HB 0.08 0.01 0.09 -0.04 2.12 2.26 2o1sA1 VAL 61 HG13 0.05 -0.00 -0.17 -0.04 0.97 0.81 2o1sA1 VAL 61 HG23 0.09 0.03 -0.04 -0.04 0.95 0.99 2o1sA1 ALA 62 H 0.10 0.51 -0.22 -0.55 8.40 8.25 2o1sA1 ALA 62 HA 0.11 0.01 0.32 -0.75 4.34 4.01 2o1sA1 ALA 62 HB3 0.06 0.01 -0.02 -0.04 1.41 1.41 2o1sA1 LEU 63 H 0.08 0.48 -0.26 -0.55 8.37 8.13 2o1sA1 LEU 63 HA 0.11 0.05 0.40 -0.75 4.35 4.15 2o1sA1 LEU 63 HB2 -0.07 0.06 0.15 -0.04 1.64 1.74 2o1sA1 LEU 63 HB3 -0.29 -0.03 -0.09 -0.04 1.64 1.20 2o1sA1 LEU 63 HG -0.09 0.01 -0.02 -0.04 1.64 1.50 2o1sA1 LEU 63 HD13 -0.34 -0.03 -0.18 -0.04 0.93 0.34 2o1sA1 LEU 63 HD23 -0.37 -0.00 -0.10 -0.04 0.89 0.38 2o1sA1 HIS 64 H 0.14 0.54 -0.06 -0.55 8.41 8.48 2o1sA1 HIS 64 HA 0.19 0.06 0.42 -0.75 4.63 4.55 2o1sA1 HIS 64 HB2 0.17 0.07 0.06 -0.04 3.26 3.52 2o1sA1 HIS 64 HB3 0.15 -0.04 0.05 -0.04 3.20 3.31 2o1sA1 HIS 64 HD2 0.24 0.02 -0.09 -0.04 6.97 7.10 2o1sA1 HIS 64 HE1 0.55 0.03 -0.05 -0.04 7.75 8.24 2o1sA1 TYR 65 H 0.30 0.22 -0.57 -0.55 8.29 7.69 2o1sA1 TYR 65 HA 0.11 0.09 0.56 -0.75 4.56 4.56 2o1sA1 TYR 65 HB2 0.09 -0.00 -0.01 -0.04 3.06 3.10 2o1sA1 TYR 65 HB3 0.08 0.01 0.06 -0.04 2.98 3.08 2o1sA1 TYR 65 HD2 0.05 0.02 -0.22 -0.04 7.15 6.96 2o1sA1 TYR 65 HE2 0.03 0.10 -0.07 -0.04 6.85 6.86 2o1sA1 VAL 66 H 0.23 0.32 -0.09 -0.55 8.24 8.15 2o1sA1 VAL 66 HA 0.01 0.07 0.63 -0.75 4.13 4.09 2o1sA1 VAL 66 HB 0.19 0.03 0.10 -0.04 2.12 2.41 2o1sA1 VAL 66 HG13 -0.15 -0.02 -0.32 -0.04 0.97 0.43 2o1sA1 VAL 66 HG23 0.16 -0.02 0.02 -0.04 0.95 1.06 2o1sA1 TYR 67 H 0.31 0.64 0.12 -0.55 8.29 8.80 2o1sA1 TYR 67 HA 0.02 0.12 0.60 -0.75 4.56 4.54 2o1sA1 TYR 67 HB2 -0.01 0.12 0.00 -0.04 3.06 3.13 2o1sA1 TYR 67 HB3 0.01 -0.10 -0.18 -0.04 2.98 2.67 2o1sA1 TYR 67 HD2 -0.03 -0.03 -0.09 -0.04 7.15 6.95 2o1sA1 TYR 67 HE2 -0.06 0.00 -0.16 -0.04 6.85 6.59 2o1sA1 ASN 68 H 0.12 0.14 0.06 -0.55 8.53 8.30 2o1sA1 ASN 68 HA 0.10 0.23 0.55 -0.75 4.76 4.89 2o1sA1 ASN 68 HB2 0.06 0.10 0.10 -0.04 2.88 3.10 2o1sA1 ASN 68 HB3 0.22 -0.07 0.22 -0.04 2.79 3.11 2o1sA1 ASN 68 HD21 -0.10 -0.03 0.02 -0.04 7.03 6.88 2o1sA1 ASN 68 HD22 0.03 0.05 0.05 -0.04 7.74 7.83 2o1sA1 THR 69 H 0.23 0.46 -0.31 -0.55 8.28 8.11 2o1sA1 THR 69 HA 0.13 0.20 0.42 -0.75 4.39 4.38 2o1sA1 THR 69 HB 0.33 0.00 0.02 -0.04 4.32 4.64 2o1sA1 THR 69 HG23 0.21 0.04 -0.20 -0.04 1.22 1.24 2o1sA1 PRO 70 HA -0.08 0.11 0.31 -0.51 4.44 4.27 2o1sA1 PRO 70 HB2 -0.29 0.16 0.01 -0.04 2.28 2.11 2o1sA1 PRO 70 HB3 -1.10 -0.08 -0.05 -0.04 2.02 0.75 2o1sA1 PRO 70 HG2 -0.13 0.06 -0.05 -0.04 2.03 1.87 2o1sA1 PRO 70 HG3 -0.39 -0.05 0.01 -0.04 2.03 1.56 2o1sA1 PRO 70 HD2 -0.03 0.10 0.36 -0.04 3.68 4.07 2o1sA1 PRO 70 HD3 -0.30 -0.02 0.11 -0.04 3.65 3.40 2o1sA1 PHE 71 H 0.16 0.17 -0.02 -0.55 8.34 8.10 2o1sA1 PHE 71 HA -0.03 -0.00 0.48 -0.75 4.62 4.30 2o1sA1 PHE 71 HB2 -0.02 -0.09 0.11 -0.04 3.15 3.10 2o1sA1 PHE 71 HB3 0.00 0.23 0.25 -0.04 3.06 3.50 2o1sA1 PHE 71 HD2 -0.01 -0.02 0.01 -0.04 7.28 7.22 2o1sA1 PHE 71 HE2 -0.01 0.05 -0.12 -0.04 7.38 7.26 2o1sA1 PHE 71 HZ -0.01 0.00 -0.10 -0.04 7.32 7.17 2o1sA1 ASP 72 H 0.19 0.51 -0.09 -0.55 8.40 8.46 2o1sA1 ASP 72 HA -0.16 0.03 0.48 -0.75 4.63 4.22 2o1sA1 ASP 72 HB2 0.20 -0.15 -0.34 -0.04 2.71 2.37 2o1sA1 ASP 72 HB3 0.22 0.13 -0.17 -0.04 2.70 2.84 2o1sA1 GLN 73 H -0.09 0.68 0.30 -0.55 8.47 8.81 2o1sA1 GLN 73 HA -0.07 0.15 0.81 -0.75 4.36 4.50 2o1sA1 GLN 73 HB2 -0.11 -0.04 0.16 -0.04 2.15 2.13 2o1sA1 GLN 73 HB3 -0.09 -0.08 -0.04 -0.04 2.02 1.77 2o1sA1 GLN 73 HG2 -0.18 0.09 -0.01 -0.04 2.40 2.26 2o1sA1 GLN 73 HG3 -0.13 -0.07 -0.03 -0.04 2.39 2.13 2o1sA1 GLN 73 HE21 -0.09 -0.03 -0.01 -0.04 6.97 6.80 2o1sA1 GLN 73 HE22 -0.15 0.36 -0.40 -0.04 7.69 7.46 2o1sA1 LEU 74 H -0.05 0.24 0.15 -0.55 8.37 8.17 2o1sA1 LEU 74 HA -0.34 0.30 0.86 -0.75 4.35 4.41 2o1sA1 LEU 74 HB2 -0.14 0.03 -0.08 -0.04 1.64 1.41 2o1sA1 LEU 74 HB3 -0.05 -0.02 0.06 -0.04 1.64 1.58 2o1sA1 LEU 74 HG -0.51 0.04 -0.14 -0.04 1.64 0.99 2o1sA1 LEU 74 HD13 -0.20 -0.02 -0.13 -0.04 0.93 0.54 2o1sA1 LEU 74 HD23 -0.96 -0.01 -0.21 -0.04 0.89 -0.32 2o1sA1 ILE 75 H -0.39 0.63 0.36 -0.55 8.25 8.30 2o1sA1 ILE 75 HA -0.11 0.12 1.06 -0.75 4.18 4.50 2o1sA1 ILE 75 HB -0.18 0.01 0.11 -0.04 1.89 1.79 2o1sA1 ILE 75 HG12 -0.07 -0.05 -0.21 -0.04 1.49 1.13 2o1sA1 ILE 75 HG13 -0.13 0.03 -0.57 -0.04 1.21 0.49 2o1sA1 ILE 75 HG23 -0.05 -0.03 -0.20 -0.04 0.93 0.60 2o1sA1 ILE 75 HD13 -0.09 0.01 -0.18 -0.04 0.88 0.59 2o1sA1 TRP 76 H 0.14 0.22 0.16 -0.55 7.97 7.95 2o1sA1 TRP 76 HA -0.10 0.19 1.00 -0.75 4.62 4.96 2o1sA1 TRP 76 HB2 -0.06 0.01 0.09 -0.04 3.23 3.23 2o1sA1 TRP 76 HB3 -0.07 -0.07 -0.03 -0.04 3.23 3.03 2o1sA1 TRP 76 HD1 -0.38 0.04 -0.05 -0.04 7.22 6.79 2o1sA1 TRP 76 HE1 -0.93 0.08 -0.11 -0.04 10.20 9.20 2o1sA1 TRP 76 HE3 -0.10 -0.06 -0.04 -0.04 7.59 7.35 2o1sA1 TRP 76 HZ2 0.00 0.03 -0.09 -0.04 7.44 7.34 2o1sA1 TRP 76 HZ3 -0.08 -0.01 -0.07 -0.04 7.13 6.93 2o1sA1 TRP 76 HH2 -0.03 -0.00 -0.13 -0.04 7.19 6.98 2o1sA1 ASP 77 H 0.11 0.64 0.37 -0.55 8.40 8.97 2o1sA1 ASP 77 HA 0.05 0.06 0.69 -0.75 4.63 4.68 2o1sA1 ASP 77 HB2 -0.01 0.21 0.24 -0.04 2.71 3.12 2o1sA1 ASP 77 HB3 0.05 -0.11 0.32 -0.04 2.70 2.92 2o1sA1 VAL 78 H 0.04 0.21 0.14 -0.55 8.24 8.08 2o1sA1 VAL 78 HA -0.04 0.16 0.19 -0.75 4.13 3.69 2o1sA1 VAL 78 HB 0.24 0.14 0.40 -0.04 2.12 2.86 2o1sA1 VAL 78 HG13 -0.17 0.03 -0.03 -0.04 0.97 0.76 2o1sA1 VAL 78 HG23 -0.01 -0.04 -0.14 -0.04 0.95 0.71 2o1sA1 GLY 79 H 0.16 0.64 -0.40 -0.55 8.43 8.27 2o1sA1 GLY 79 HA2 0.09 -0.01 0.18 -0.51 4.01 3.76 2o1sA1 GLY 79 HA3 0.21 0.23 0.47 -0.51 4.01 4.41 2o1sA1 HIS 80 H 0.31 0.10 -0.27 -0.55 8.41 8.01 2o1sA1 HIS 80 HA 0.00 0.26 0.45 -0.75 4.63 4.59 2o1sA1 HIS 80 HB2 -1.37 0.02 0.13 -0.04 3.26 2.00 2o1sA1 HIS 80 HB3 -0.40 0.06 0.05 -0.04 3.20 2.86 2o1sA1 HIS 80 HD2 -0.84 0.00 -0.07 -0.04 6.97 6.02 2o1sA1 HIS 80 HE1 -0.03 -0.05 0.03 -0.04 7.75 7.65 2o1sA1 GLN 81 H -0.43 -0.04 -0.57 -0.55 8.47 6.89 2o1sA1 GLN 81 HA -0.47 0.21 0.56 -0.75 4.36 3.92 2o1sA1 GLN 81 HB2 -0.29 0.21 0.01 -0.04 2.15 2.03 2o1sA1 GLN 81 HB3 -0.71 -0.06 -0.09 -0.04 2.02 1.12 2o1sA1 GLN 81 HG2 -0.29 0.02 -0.20 -0.04 2.40 1.89 2o1sA1 GLN 81 HG3 0.02 0.03 -0.05 -0.04 2.39 2.35 2o1sA1 GLN 81 HE21 0.20 0.32 0.18 -0.04 6.97 7.62 2o1sA1 GLN 81 HE22 0.21 -0.00 -0.02 -0.04 7.69 7.84 2o1sA1 ALA 82 H -0.20 0.53 -0.38 -0.55 8.40 7.81 2o1sA1 ALA 82 HA -0.85 0.18 0.81 -0.75 4.34 3.73 2o1sA1 ALA 82 HB3 -0.49 0.04 0.07 -0.04 1.41 0.99 2o1sA1 TYR 83 H 0.05 0.18 -0.33 -0.55 8.29 7.64 2o1sA1 TYR 83 HA -0.05 0.12 0.35 -0.75 4.56 4.22 2o1sA1 TYR 83 HB2 -0.03 0.01 0.03 -0.04 3.06 3.02 2o1sA1 TYR 83 HB3 -0.00 0.01 -0.10 -0.04 2.98 2.85 2o1sA1 TYR 83 HD2 0.01 -0.07 -0.12 -0.04 7.15 6.93 2o1sA1 TYR 83 HE2 0.07 0.11 -0.06 -0.04 6.85 6.93 2o1sA1 PRO 84 HA 0.06 0.08 0.38 -0.51 4.44 4.45 2o1sA1 PRO 84 HB2 0.06 0.05 -0.13 -0.04 2.28 2.23 2o1sA1 PRO 84 HB3 0.06 0.04 -0.03 -0.04 2.02 2.05 2o1sA1 PRO 84 HG2 -0.10 0.06 -0.08 -0.04 2.03 1.86 2o1sA1 PRO 84 HG3 -0.01 0.17 -0.11 -0.04 2.03 2.04 2o1sA1 PRO 84 HD2 -0.08 0.01 -0.11 -0.04 3.68 3.46 2o1sA1 PRO 84 HD3 0.05 0.12 -0.03 -0.04 3.65 3.75 2o1sA1 HIS 85 H -0.07 0.11 -0.57 -0.55 8.41 7.33 2o1sA1 HIS 85 HA 0.15 0.06 0.27 -0.75 4.63 4.35 2o1sA1 HIS 85 HB2 -0.28 -0.03 0.01 -0.04 3.26 2.91 2o1sA1 HIS 85 HB3 -0.39 0.19 0.09 -0.04 3.20 3.05 2o1sA1 HIS 85 HD2 0.03 -0.01 -0.17 -0.04 6.97 6.77 2o1sA1 HIS 85 HE1 0.62 0.09 -0.04 -0.04 7.75 8.38 2o1sA1 LYS 86 H -0.02 0.51 -0.20 -0.55 8.42 8.16 2o1sA1 LYS 86 HA -0.22 0.06 0.30 -0.75 4.32 3.71 2o1sA1 LYS 86 HB2 -0.08 0.10 0.07 -0.04 1.87 1.92 2o1sA1 LYS 86 HB3 -0.09 -0.04 -0.09 -0.04 1.79 1.53 2o1sA1 LYS 86 HG2 0.06 -0.06 -0.10 -0.04 1.46 1.32 2o1sA1 LYS 86 HG3 0.05 0.17 -0.07 -0.04 1.46 1.56 2o1sA1 LYS 86 HD2 -0.09 0.04 -0.17 -0.04 1.69 1.44 2o1sA1 LYS 86 HD3 -0.03 -0.04 -0.11 -0.04 1.68 1.46 2o1sA1 LYS 86 HE2 0.14 -0.12 -0.17 -0.04 2.99 2.80 2o1sA1 LYS 86 HE3 0.11 -0.04 -0.41 -0.04 2.99 2.61 2o1sA1 ILE 87 H -0.05 0.49 -0.30 -0.55 8.25 7.85 2o1sA1 ILE 87 HA -0.08 -0.05 0.09 -0.75 4.18 3.39 2o1sA1 ILE 87 HB 0.01 0.09 0.09 -0.04 1.89 2.04 2o1sA1 ILE 87 HG12 0.11 -0.01 -0.03 -0.04 1.49 1.52 2o1sA1 ILE 87 HG13 0.02 0.18 -0.03 -0.04 1.21 1.34 2o1sA1 ILE 87 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.69 2o1sA1 ILE 87 HD13 0.18 -0.03 -0.14 -0.04 0.88 0.84 2o1sA1 LEU 88 H -0.11 0.58 -0.29 -0.55 8.37 7.99 2o1sA1 LEU 88 HA -0.15 0.10 0.44 -0.75 4.35 3.99 2o1sA1 LEU 88 HB2 -0.08 0.11 -0.02 -0.04 1.64 1.61 2o1sA1 LEU 88 HB3 -0.13 -0.05 -0.01 -0.04 1.64 1.41 2o1sA1 LEU 88 HG -0.00 0.00 -0.09 -0.04 1.64 1.51 2o1sA1 LEU 88 HD13 0.13 -0.02 -0.19 -0.04 0.93 0.81 2o1sA1 LEU 88 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 2o1sA1 THR 89 H -0.32 0.31 -0.73 -0.55 8.28 6.99 2o1sA1 THR 89 HA -0.65 0.11 0.94 -0.75 4.39 4.04 2o1sA1 THR 89 HB -1.08 -0.10 0.13 -0.04 4.32 3.23 2o1sA1 THR 89 HG23 -0.76 0.01 -0.17 -0.04 1.22 0.26 2o1sA1 GLY 90 H -0.26 0.21 -0.29 -0.55 8.43 7.55 2o1sA1 GLY 90 HA2 -0.15 0.11 0.41 -0.51 4.01 3.86 2o1sA1 GLY 90 HA3 -0.14 0.05 0.47 -0.51 4.01 3.87 2o1sA1 ARG 91 H -0.17 0.29 -0.17 -0.55 8.46 7.86 2o1sA1 ARG 91 HA -0.09 0.16 0.84 -0.75 4.34 4.50 2o1sA1 ARG 91 HB2 -0.11 0.31 -0.11 -0.04 1.90 1.95 2o1sA1 ARG 91 HB3 -0.08 -0.15 0.02 -0.04 1.80 1.56 2o1sA1 ARG 91 HG2 -0.04 -0.01 -0.05 -0.04 1.67 1.52 2o1sA1 ARG 91 HG3 -0.08 0.10 -0.50 -0.04 1.67 1.16 2o1sA1 ARG 91 HD2 -0.03 -0.10 -0.08 -0.04 3.22 2.97 2o1sA1 ARG 91 HD3 0.01 0.04 -0.08 -0.04 3.22 3.15 2o1sA1 ARG 92 H -0.16 0.21 0.04 -0.55 8.46 8.00 2o1sA1 ARG 92 HA -0.05 0.02 0.45 -0.75 4.34 4.00 2o1sA1 ARG 92 HB2 -0.27 0.33 0.20 -0.04 1.90 2.13 2o1sA1 ARG 92 HB3 -0.32 -0.05 0.13 -0.04 1.80 1.53 2o1sA1 ARG 92 HG2 -0.50 -0.05 -0.28 -0.04 1.67 0.80 2o1sA1 ARG 92 HG3 -0.67 -0.05 -0.02 -0.04 1.67 0.89 2o1sA1 ARG 92 HD2 -1.33 -0.08 -0.15 -0.04 3.22 1.62 2o1sA1 ARG 92 HD3 -0.56 0.17 -0.04 -0.04 3.22 2.75 2o1sA1 ASP 93 H -0.13 0.15 -0.16 -0.55 8.40 7.71 2o1sA1 ASP 93 HA 0.03 0.16 0.57 -0.75 4.63 4.63 2o1sA1 ASP 93 HB2 -0.07 0.03 0.00 -0.04 2.71 2.62 2o1sA1 ASP 93 HB3 -0.02 0.02 0.14 -0.04 2.70 2.80 2o1sA1 LYS 94 H -0.05 0.32 -0.62 -0.55 8.42 7.52 2o1sA1 LYS 94 HA -0.03 0.21 0.86 -0.75 4.32 4.60 2o1sA1 LYS 94 HB2 -0.05 0.04 0.02 -0.04 1.87 1.84 2o1sA1 LYS 94 HB3 -0.05 -0.05 0.02 -0.04 1.79 1.67 2o1sA1 LYS 94 HG2 -0.03 0.01 0.03 -0.04 1.46 1.42 2o1sA1 LYS 94 HG3 -0.04 -0.02 -0.15 -0.04 1.46 1.22 2o1sA1 LYS 94 HD2 -0.03 0.07 0.02 -0.04 1.69 1.70 2o1sA1 LYS 94 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.59 2o1sA1 LYS 94 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 2o1sA1 LYS 94 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 2o1sA1 ILE 95 H -0.02 0.31 -0.11 -0.55 8.25 7.88 2o1sA1 ILE 95 HA -0.13 0.03 0.31 -0.75 4.18 3.63 2o1sA1 ILE 95 HB 0.00 0.15 0.13 -0.04 1.89 2.13 2o1sA1 ILE 95 HG12 -0.03 -0.02 -0.06 -0.04 1.49 1.34 2o1sA1 ILE 95 HG13 -0.16 -0.04 -0.05 -0.04 1.21 0.92 2o1sA1 ILE 95 HG23 -0.06 0.00 -0.20 -0.04 0.93 0.64 2o1sA1 ILE 95 HD13 -0.25 -0.02 -0.02 -0.04 0.88 0.54 2o1sA1 GLY 96 H -0.05 0.14 -0.42 -0.55 8.43 7.55 2o1sA1 GLY 96 HA2 -0.08 0.09 0.36 -0.51 4.01 3.87 2o1sA1 GLY 96 HA3 -0.06 0.06 0.26 -0.51 4.01 3.77 2o1sA1 THR 97 H -0.07 0.53 -0.38 -0.55 8.28 7.81 2o1sA1 THR 97 HA -0.06 0.15 0.70 -0.75 4.39 4.42 2o1sA1 THR 97 HB -0.07 -0.04 0.10 -0.04 4.32 4.28 2o1sA1 THR 97 HG23 -0.04 -0.00 -0.03 -0.04 1.22 1.10 2o1sA1 ILE 98 H -0.13 0.40 -0.22 -0.55 8.25 7.76 2o1sA1 ILE 98 HA -0.16 0.14 0.36 -0.75 4.18 3.78 2o1sA1 ILE 98 HB -0.28 -0.02 0.09 -0.04 1.89 1.64 2o1sA1 ILE 98 HG12 -0.26 -0.07 -0.20 -0.04 1.49 0.92 2o1sA1 ILE 98 HG13 -0.21 0.16 -0.31 -0.04 1.21 0.80 2o1sA1 ILE 98 HG23 -0.31 0.01 -0.03 -0.04 0.93 0.56 2o1sA1 ILE 98 HD13 -0.60 -0.02 -0.11 -0.04 0.88 0.11 2o1sA1 ARG 99 H -0.17 0.53 0.06 -0.55 8.46 8.33 2o1sA1 ARG 99 HA -0.15 0.04 0.33 -0.75 4.34 3.80 2o1sA1 ARG 99 HB2 -0.05 0.21 0.30 -0.04 1.90 2.31 2o1sA1 ARG 99 HB3 -0.07 -0.13 0.11 -0.04 1.80 1.67 2o1sA1 ARG 99 HG2 -0.06 -0.10 -0.65 -0.04 1.67 0.82 2o1sA1 ARG 99 HG3 0.04 -0.05 -0.12 -0.04 1.67 1.50 2o1sA1 ARG 99 HD2 -0.12 0.02 0.00 -0.04 3.22 3.08 2o1sA1 ARG 99 HD3 0.08 0.01 0.01 -0.04 3.22 3.28 2o1sA1 GLN 100 H -0.10 0.44 -0.53 -0.55 8.47 7.73 2o1sA1 GLN 100 HA -0.07 0.01 0.62 -0.75 4.36 4.16 2o1sA1 GLN 100 HB2 -0.07 0.17 0.01 -0.04 2.15 2.21 2o1sA1 GLN 100 HB3 -0.06 -0.06 0.06 -0.04 2.02 1.92 2o1sA1 GLN 100 HG2 -0.05 -0.10 -0.04 -0.04 2.40 2.17 2o1sA1 GLN 100 HG3 -0.06 0.11 -0.20 -0.04 2.39 2.20 2o1sA1 GLN 100 HE21 -0.04 0.00 0.05 -0.04 6.97 6.94 2o1sA1 GLN 100 HE22 -0.04 -0.08 0.02 -0.04 7.69 7.55 2o1sA1 LYS 101 H -0.06 0.02 0.14 -0.55 8.42 7.97 2o1sA1 LYS 101 HA -0.10 0.23 0.43 -0.75 4.32 4.13 2o1sA1 LYS 101 HB2 -0.05 -0.12 0.24 -0.04 1.87 1.90 2o1sA1 LYS 101 HB3 -0.05 -0.04 0.19 -0.04 1.79 1.85 2o1sA1 LYS 101 HG2 -0.05 0.02 -0.18 -0.04 1.46 1.20 2o1sA1 LYS 101 HG3 -0.06 0.12 0.07 -0.04 1.46 1.56 2o1sA1 LYS 101 HD2 -0.03 -0.04 0.05 -0.04 1.69 1.64 2o1sA1 LYS 101 HD3 -0.03 -0.05 0.03 -0.04 1.68 1.59 2o1sA1 LYS 101 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2o1sA1 LYS 101 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.95 2o1sA1 GLY 102 H -0.12 0.17 0.18 -0.55 8.43 8.12 2o1sA1 GLY 102 HA2 -0.08 -0.01 0.35 -0.51 4.01 3.75 2o1sA1 GLY 102 HA3 -0.06 0.07 0.52 -0.51 4.01 4.03 2o1sA1 GLY 103 H -0.12 0.41 -0.53 -0.55 8.43 7.64 2o1sA1 GLY 103 HA2 -0.08 0.08 0.58 -0.51 4.01 4.08 2o1sA1 GLY 103 HA3 -0.10 0.27 0.22 -0.51 4.01 3.89 2o1sA1 LEU 104 H -0.10 0.06 -0.17 -0.55 8.37 7.62 2o1sA1 LEU 104 HA -0.05 0.05 0.37 -0.75 4.35 3.97 2o1sA1 LEU 104 HB2 -0.13 -0.07 -0.03 -0.04 1.64 1.37 2o1sA1 LEU 104 HB3 -0.06 0.05 -0.01 -0.04 1.64 1.58 2o1sA1 LEU 104 HG -0.07 0.02 -0.04 -0.04 1.64 1.50 2o1sA1 LEU 104 HD13 -0.10 -0.03 -0.22 -0.04 0.93 0.54 2o1sA1 LEU 104 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.80 2o1sA1 HIS 105 H 0.09 0.06 0.14 -0.55 8.41 8.15 2o1sA1 HIS 105 HA -0.24 0.10 0.45 -0.75 4.63 4.18 2o1sA1 HIS 105 HB2 -0.02 -0.04 0.14 -0.04 3.26 3.30 2o1sA1 HIS 105 HB3 -0.06 0.06 0.06 -0.04 3.20 3.21 2o1sA1 HIS 105 HD2 -0.55 0.00 0.07 -0.04 6.97 6.44 2o1sA1 HIS 105 HE1 -0.90 0.03 -0.00 -0.04 7.75 6.83 2o1sA1 PRO 106 HA -0.23 0.03 0.42 -0.51 4.44 4.15 2o1sA1 PRO 106 HB2 -1.34 -0.03 0.01 -0.04 2.28 0.88 2o1sA1 PRO 106 HB3 -0.39 0.07 0.12 -0.04 2.02 1.78 2o1sA1 PRO 106 HG2 -0.61 -0.01 0.11 -0.04 2.03 1.48 2o1sA1 PRO 106 HG3 -0.32 0.21 0.03 -0.04 2.03 1.91 2o1sA1 PRO 106 HD2 -0.20 0.01 0.25 -0.04 3.68 3.70 2o1sA1 PRO 106 HD3 -0.31 0.17 0.20 -0.04 3.65 3.67 2o1sA1 PHE 107 H -0.03 0.14 -0.19 -0.55 8.34 7.70 2o1sA1 PHE 107 HA 0.15 0.21 0.67 -0.75 4.62 4.89 2o1sA1 PHE 107 HB2 0.22 0.17 0.02 -0.04 3.15 3.53 2o1sA1 PHE 107 HB3 0.16 -0.04 0.11 -0.04 3.06 3.24 2o1sA1 PHE 107 HD2 0.18 0.02 -0.17 -0.04 7.28 7.27 2o1sA1 PHE 107 HE2 0.06 0.00 0.00 -0.04 7.38 7.41 2o1sA1 PHE 107 HZ -0.15 -0.08 0.00 -0.04 7.32 7.05 2o1sA1 PRO 108 HA 0.24 0.02 0.38 -0.51 4.44 4.57 2o1sA1 PRO 108 HB2 0.21 0.09 0.14 -0.04 2.28 2.68 2o1sA1 PRO 108 HB3 0.23 0.03 0.06 -0.04 2.02 2.30 2o1sA1 PRO 108 HG2 0.15 -0.04 0.09 -0.04 2.03 2.19 2o1sA1 PRO 108 HG3 0.11 0.07 0.06 -0.04 2.03 2.24 2o1sA1 PRO 108 HD2 0.27 0.06 0.19 -0.04 3.68 4.16 2o1sA1 PRO 108 HD3 0.20 0.26 0.23 -0.04 3.65 4.29 2o1sA1 TRP 109 H 0.27 0.19 0.12 -0.55 7.97 8.00 2o1sA1 TRP 109 HA -0.05 0.06 0.83 -0.75 4.62 4.71 2o1sA1 TRP 109 HB2 -0.28 0.18 -0.08 -0.04 3.23 3.01 2o1sA1 TRP 109 HB3 -0.24 -0.03 0.18 -0.04 3.23 3.10 2o1sA1 TRP 109 HD1 -0.20 -0.09 -0.09 -0.04 7.22 6.80 2o1sA1 TRP 109 HE1 -0.08 0.08 -0.04 -0.04 10.20 10.12 2o1sA1 TRP 109 HE3 -0.05 0.11 0.04 -0.04 7.59 7.65 2o1sA1 TRP 109 HZ2 0.04 0.04 -0.00 -0.04 7.44 7.48 2o1sA1 TRP 109 HZ3 0.04 -0.03 -0.01 -0.04 7.13 7.08 2o1sA1 TRP 109 HH2 0.01 0.01 -0.01 -0.04 7.19 7.16 2o1sA1 ARG 110 H -0.38 0.12 -0.03 -0.55 8.46 7.62 2o1sA1 ARG 110 HA -0.06 0.39 0.31 -0.75 4.34 4.23 2o1sA1 ARG 110 HB2 -0.40 -0.11 0.06 -0.04 1.90 1.41 2o1sA1 ARG 110 HB3 -0.16 0.09 -0.01 -0.04 1.80 1.68 2o1sA1 ARG 110 HG2 -0.10 0.24 -0.44 -0.04 1.67 1.33 2o1sA1 ARG 110 HG3 -0.23 -0.26 -0.12 -0.04 1.67 1.01 2o1sA1 ARG 110 HD2 -0.13 -0.02 0.11 -0.04 3.22 3.14 2o1sA1 ARG 110 HD3 -0.20 -0.08 0.03 -0.04 3.22 2.92 2o1sA1 GLY 111 H -0.57 -0.00 -0.25 -0.55 8.43 7.06 2o1sA1 GLY 111 HA2 0.02 0.15 0.48 -0.51 4.01 4.14 2o1sA1 GLY 111 HA3 0.11 -0.02 0.27 -0.51 4.01 3.87 2o1sA1 GLU 112 H 0.31 0.45 -0.21 -0.55 8.60 8.61 2o1sA1 GLU 112 HA 0.19 0.11 0.61 -0.75 4.29 4.44 2o1sA1 GLU 112 HB2 0.27 -0.09 0.10 -0.04 2.09 2.33 2o1sA1 GLU 112 HB3 0.25 0.09 0.19 -0.04 1.99 2.47 2o1sA1 GLU 112 HG2 0.11 0.04 -0.13 -0.04 2.34 2.31 2o1sA1 GLU 112 HG3 0.11 0.03 0.09 -0.04 2.34 2.52 2o1sA1 SER 113 H 0.12 0.39 -0.06 -0.55 8.46 8.37 2o1sA1 SER 113 HA 0.11 0.14 0.58 -0.75 4.49 4.56 2o1sA1 SER 113 HB2 0.10 0.21 -0.04 -0.04 3.95 4.18 2o1sA1 SER 113 HB3 0.15 -0.07 -0.12 -0.04 3.93 3.85 2o1sA1 GLU 114 H 0.12 0.18 0.14 -0.55 8.60 8.50 2o1sA1 GLU 114 HA 0.02 0.21 0.48 -0.75 4.29 4.25 2o1sA1 GLU 114 HB2 -0.05 0.06 0.13 -0.04 2.09 2.19 2o1sA1 GLU 114 HB3 0.01 -0.01 0.11 -0.04 1.99 2.07 2o1sA1 GLU 114 HG2 0.05 -0.06 0.05 -0.04 2.34 2.33 2o1sA1 GLU 114 HG3 -0.37 0.04 -0.22 -0.04 2.34 1.75 2o1sA1 TYR 115 H 0.31 -0.01 -0.39 -0.55 8.29 7.64 2o1sA1 TYR 115 HA 0.12 0.19 0.60 -0.75 4.56 4.72 2o1sA1 TYR 115 HB2 0.03 0.01 -0.02 -0.04 3.06 3.04 2o1sA1 TYR 115 HB3 0.16 0.00 0.03 -0.04 2.98 3.13 2o1sA1 TYR 115 HD2 0.06 -0.02 -0.01 -0.04 7.15 7.14 2o1sA1 TYR 115 HE2 0.01 0.03 -0.10 -0.04 6.85 6.74 2o1sA1 ASP 116 H 0.18 0.41 -0.45 -0.55 8.40 7.99 2o1sA1 ASP 116 HA 0.27 0.09 0.75 -0.75 4.63 4.99 2o1sA1 ASP 116 HB2 0.14 0.23 -0.11 -0.04 2.71 2.93 2o1sA1 ASP 116 HB3 0.15 -0.11 -0.35 -0.04 2.70 2.34 2o1sA1 VAL 117 H 0.10 0.26 0.09 -0.55 8.24 8.14 2o1sA1 VAL 117 HA -0.01 0.18 0.47 -0.75 4.13 4.02 2o1sA1 VAL 117 HB -0.02 -0.02 0.02 -0.04 2.12 2.06 2o1sA1 VAL 117 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.72 2o1sA1 VAL 117 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 2o1sA1 LEU 118 H 0.03 0.13 -0.04 -0.55 8.37 7.94 2o1sA1 LEU 118 HA -0.07 0.20 0.86 -0.75 4.35 4.58 2o1sA1 LEU 118 HB2 -0.03 -0.00 -0.20 -0.04 1.64 1.37 2o1sA1 LEU 118 HB3 0.00 -0.06 -0.12 -0.04 1.64 1.43 2o1sA1 LEU 118 HG -0.04 0.05 -0.08 -0.04 1.64 1.52 2o1sA1 LEU 118 HD13 -0.02 -0.02 -0.20 -0.04 0.93 0.65 2o1sA1 LEU 118 HD23 -0.06 0.06 -0.01 -0.04 0.89 0.84 2o1sA1 SER 119 H -0.15 0.17 0.10 -0.55 8.46 8.03 2o1sA1 SER 119 HA 0.04 0.31 0.61 -0.75 4.49 4.69 2o1sA1 SER 119 HB2 -0.33 0.02 0.18 -0.04 3.95 3.78 2o1sA1 SER 119 HB3 -0.20 0.08 0.10 -0.04 3.93 3.88 2o1sA1 VAL 120 H 0.20 0.44 0.22 -0.55 8.24 8.55 2o1sA1 VAL 120 HA 0.05 0.16 1.00 -0.75 4.13 4.59 2o1sA1 VAL 120 HB 0.05 -0.20 0.04 -0.04 2.12 1.97 2o1sA1 VAL 120 HG13 0.06 0.08 -0.22 -0.04 0.97 0.85 2o1sA1 VAL 120 HG23 0.17 0.09 -0.24 -0.04 0.95 0.92 2o1sA1 GLY 121 H 0.02 0.23 0.16 -0.55 8.43 8.29 2o1sA1 GLY 121 HA2 -0.60 0.13 0.47 -0.51 4.01 3.50 2o1sA1 GLY 121 HA3 0.14 0.02 0.36 -0.51 4.01 4.01 2o1sA1 HIS 122 H 0.11 0.16 0.20 -0.55 8.41 8.33 2o1sA1 HIS 122 HA 0.01 0.10 0.66 -0.75 4.63 4.65 2o1sA1 HIS 122 HB2 0.03 -0.01 0.16 -0.04 3.26 3.40 2o1sA1 HIS 122 HB3 0.03 0.05 0.14 -0.04 3.20 3.37 2o1sA1 HIS 122 HD2 -0.05 -0.08 -0.12 -0.04 6.97 6.67 2o1sA1 HIS 122 HE1 0.08 0.19 0.07 -0.04 7.75 8.05 2o1sA1 SER 123 H -0.09 0.15 0.22 -0.55 8.46 8.20 2o1sA1 SER 123 HA -0.01 0.02 0.79 -0.75 4.49 4.54 2o1sA1 SER 123 HB2 -0.04 -0.14 0.23 -0.04 3.95 3.96 2o1sA1 SER 123 HB3 -0.09 0.05 0.13 -0.04 3.93 3.98 2o1sA1 SER 124 H -0.01 0.02 0.21 -0.55 8.46 8.14 2o1sA1 SER 124 HA -0.00 -0.03 0.35 -0.75 4.49 4.05 2o1sA1 SER 124 HB2 0.01 0.14 0.13 -0.04 3.95 4.18 2o1sA1 SER 124 HB3 0.01 0.15 0.24 -0.04 3.93 4.29 2o1sA1 THR 125 H 0.01 0.04 -0.31 -0.55 8.28 7.47 2o1sA1 THR 125 HA 0.01 0.23 0.63 -0.75 4.39 4.50 2o1sA1 THR 125 HB -0.00 0.03 0.06 -0.04 4.32 4.37 2o1sA1 THR 125 HG23 0.03 0.04 -0.12 -0.04 1.22 1.13 2o1sA1 SER 126 H -0.01 -0.05 -0.14 -0.55 8.46 7.71 2o1sA1 SER 126 HA -0.03 0.11 0.21 -0.75 4.49 4.03 2o1sA1 SER 126 HB2 -0.09 0.12 -0.19 -0.04 3.95 3.74 2o1sA1 SER 126 HB3 -0.03 -0.04 -0.18 -0.04 3.93 3.64 2o1sA1 ILE 127 H -0.03 0.09 -0.22 -0.55 8.25 7.54 2o1sA1 ILE 127 HA -0.04 0.13 0.27 -0.75 4.18 3.79 2o1sA1 ILE 127 HB 0.01 0.03 0.03 -0.04 1.89 1.92 2o1sA1 ILE 127 HG12 -0.09 0.03 -0.07 -0.04 1.49 1.31 2o1sA1 ILE 127 HG13 -0.05 -0.18 -0.02 -0.04 1.21 0.91 2o1sA1 ILE 127 HG23 0.05 0.05 -0.09 -0.04 0.93 0.89 2o1sA1 ILE 127 HD13 -0.05 0.04 -0.05 -0.04 0.88 0.78 2o1sA1 SER 128 H 0.00 0.13 -0.26 -0.55 8.46 7.79 2o1sA1 SER 128 HA 0.04 0.09 0.37 -0.75 4.49 4.24 2o1sA1 SER 128 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 2o1sA1 SER 128 HB3 0.01 0.02 -0.04 -0.04 3.93 3.89 2o1sA1 ALA 129 H -0.01 0.47 -0.04 -0.55 8.40 8.27 2o1sA1 ALA 129 HA -0.02 0.02 0.39 -0.75 4.34 3.98 2o1sA1 ALA 129 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 2o1sA1 GLY 130 H -0.03 0.52 -0.38 -0.55 8.43 7.98 2o1sA1 GLY 130 HA2 -0.06 -0.02 0.26 -0.51 4.01 3.68 2o1sA1 GLY 130 HA3 -0.05 0.10 0.20 -0.51 4.01 3.75 2o1sA1 ILE 131 H -0.00 0.55 -0.14 -0.55 8.25 8.11 2o1sA1 ILE 131 HA -0.03 0.06 0.38 -0.75 4.18 3.83 2o1sA1 ILE 131 HB 0.04 0.08 0.14 -0.04 1.89 2.11 2o1sA1 ILE 131 HG12 -0.00 0.00 0.00 -0.04 1.49 1.45 2o1sA1 ILE 131 HG13 0.03 0.22 0.07 -0.04 1.21 1.49 2o1sA1 ILE 131 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.66 2o1sA1 ILE 131 HD13 0.05 -0.05 0.02 -0.04 0.88 0.86 2o1sA1 GLY 132 H -0.00 0.43 -0.18 -0.55 8.43 8.13 2o1sA1 GLY 132 HA2 -0.00 0.00 0.41 -0.51 4.01 3.91 2o1sA1 GLY 132 HA3 -0.01 0.02 0.31 -0.51 4.01 3.82 2o1sA1 ILE 133 H -0.04 0.58 -0.18 -0.55 8.25 8.06 2o1sA1 ILE 133 HA -0.05 -0.01 0.46 -0.75 4.18 3.82 2o1sA1 ILE 133 HB -0.06 0.12 0.11 -0.04 1.89 2.02 2o1sA1 ILE 133 HG12 -0.06 -0.03 -0.03 -0.04 1.49 1.33 2o1sA1 ILE 133 HG13 -0.05 0.04 -0.03 -0.04 1.21 1.14 2o1sA1 ILE 133 HG23 -0.08 -0.01 -0.15 -0.04 0.93 0.65 2o1sA1 ILE 133 HD13 -0.06 -0.03 -0.20 -0.04 0.88 0.54 2o1sA1 ALA 134 H -0.05 0.65 -0.06 -0.55 8.40 8.39 2o1sA1 ALA 134 HA -0.06 0.06 0.43 -0.75 4.34 4.01 2o1sA1 ALA 134 HB3 -0.05 0.03 0.04 -0.04 1.41 1.39 2o1sA1 VAL 135 H -0.04 0.56 -0.21 -0.55 8.24 8.00 2o1sA1 VAL 135 HA -0.04 0.04 0.47 -0.75 4.13 3.85 2o1sA1 VAL 135 HB -0.02 0.10 0.17 -0.04 2.12 2.33 2o1sA1 VAL 135 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 2o1sA1 VAL 135 HG23 -0.04 0.04 0.02 -0.04 0.95 0.92 2o1sA1 ALA 136 H -0.03 0.49 -0.15 -0.55 8.40 8.16 2o1sA1 ALA 136 HA -0.02 -0.01 0.41 -0.75 4.34 3.96 2o1sA1 ALA 136 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 2o1sA1 ALA 137 H -0.05 0.54 -0.23 -0.55 8.40 8.11 2o1sA1 ALA 137 HA -0.06 -0.05 0.45 -0.75 4.34 3.93 2o1sA1 ALA 137 HB3 -0.08 0.05 0.09 -0.04 1.41 1.43 2o1sA1 GLU 138 H -0.03 0.58 -0.15 -0.55 8.60 8.45 2o1sA1 GLU 138 HA -0.02 -0.02 0.51 -0.75 4.29 4.01 2o1sA1 GLU 138 HB2 -0.03 0.06 0.20 -0.04 2.09 2.28 2o1sA1 GLU 138 HB3 -0.03 0.14 0.21 -0.04 1.99 2.26 2o1sA1 GLU 138 HG2 -0.02 -0.05 0.11 -0.04 2.34 2.33 2o1sA1 GLU 138 HG3 -0.03 0.02 0.06 -0.04 2.34 2.35 2o1sA1 LYS 139 H -0.02 0.45 -0.17 -0.55 8.42 8.12 2o1sA1 LYS 139 HA -0.01 0.04 0.52 -0.75 4.32 4.11 2o1sA1 LYS 139 HB2 -0.02 0.10 0.14 -0.04 1.87 2.05 2o1sA1 LYS 139 HB3 -0.01 -0.08 0.05 -0.04 1.79 1.71 2o1sA1 LYS 139 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.38 2o1sA1 LYS 139 HG3 -0.02 0.15 0.06 -0.04 1.46 1.62 2o1sA1 LYS 139 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 2o1sA1 LYS 139 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.57 2o1sA1 LYS 139 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.94 2o1sA1 LYS 139 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 2o1sA1 GLU 140 H -0.01 0.34 -0.29 -0.55 8.60 8.09 2o1sA1 GLU 140 HA 0.00 -0.00 0.46 -0.75 4.29 3.99 2o1sA1 GLU 140 HB2 -0.01 0.13 0.15 -0.04 2.09 2.31 2o1sA1 GLU 140 HB3 -0.00 0.06 0.21 -0.04 1.99 2.21 2o1sA1 GLU 140 HG2 0.04 -0.04 -0.10 -0.04 2.34 2.20 2o1sA1 GLU 140 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 2o1sA1 GLY 141 H 0.00 0.39 -0.18 -0.55 8.43 8.09 2o1sA1 GLY 141 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 2o1sA1 GLY 141 HA3 0.01 0.08 0.40 -0.51 4.01 3.99 2o1sA1 LYS 142 H 0.05 0.13 -0.09 -0.55 8.42 7.97 2o1sA1 LYS 142 HA 0.06 0.25 0.92 -0.75 4.32 4.80 2o1sA1 LYS 142 HB2 0.23 -0.03 -0.00 -0.04 1.87 2.03 2o1sA1 LYS 142 HB3 0.19 -0.01 0.13 -0.04 1.79 2.05 2o1sA1 LYS 142 HG2 0.06 0.11 -0.30 -0.04 1.46 1.29 2o1sA1 LYS 142 HG3 0.10 -0.05 -0.05 -0.04 1.46 1.43 2o1sA1 LYS 142 HD2 0.03 0.22 -0.18 -0.04 1.69 1.73 2o1sA1 LYS 142 HD3 0.03 -0.00 -0.08 -0.04 1.68 1.59 2o1sA1 LYS 142 HE2 0.02 -0.05 0.00 -0.04 2.99 2.92 2o1sA1 LYS 142 HE3 0.02 -0.00 0.05 -0.04 2.99 3.01 2o1sA1 ASN 143 H 0.05 0.09 -0.12 -0.55 8.53 8.01 2o1sA1 ASN 143 HA 0.04 0.07 0.24 -0.75 4.76 4.35 2o1sA1 ASN 143 HB2 0.04 -0.05 -0.21 -0.04 2.88 2.61 2o1sA1 ASN 143 HB3 0.09 0.18 0.09 -0.04 2.79 3.11 2o1sA1 ASN 143 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 2o1sA1 ASN 143 HD22 0.04 -0.02 0.05 -0.04 7.74 7.77 2o1sA1 ARG 144 H 0.04 -0.06 -0.22 -0.55 8.46 7.66 2o1sA1 ARG 144 HA -0.12 0.04 0.40 -0.75 4.34 3.90 2o1sA1 ARG 144 HB2 -0.38 -0.04 0.01 -0.04 1.90 1.45 2o1sA1 ARG 144 HB3 -0.18 -0.06 0.07 -0.04 1.80 1.59 2o1sA1 ARG 144 HG2 -0.32 0.08 -0.18 -0.04 1.67 1.21 2o1sA1 ARG 144 HG3 -1.03 0.05 -0.11 -0.04 1.67 0.54 2o1sA1 ARG 144 HD2 -0.28 -0.10 -0.02 -0.04 3.22 2.78 2o1sA1 ARG 144 HD3 -0.23 -0.03 -0.06 -0.04 3.22 2.86 2o1sA1 ARG 145 H -0.03 0.03 0.20 -0.55 8.46 8.10 2o1sA1 ARG 145 HA 0.01 0.24 0.77 -0.75 4.34 4.60 2o1sA1 ARG 145 HB2 0.17 -0.18 0.04 -0.04 1.90 1.89 2o1sA1 ARG 145 HB3 0.16 0.13 0.02 -0.04 1.80 2.07 2o1sA1 ARG 145 HG2 0.04 0.10 0.00 -0.04 1.67 1.77 2o1sA1 ARG 145 HG3 -0.04 -0.07 0.02 -0.04 1.67 1.53 2o1sA1 ARG 145 HD2 -0.03 -0.05 -0.03 -0.04 3.22 3.07 2o1sA1 ARG 145 HD3 -0.03 0.21 0.02 -0.04 3.22 3.38 2o1sA1 THR 146 H 0.03 0.35 0.19 -0.55 8.28 8.30 2o1sA1 THR 146 HA -0.08 0.19 1.05 -0.75 4.39 4.79 2o1sA1 THR 146 HB -0.05 0.13 0.17 -0.04 4.32 4.53 2o1sA1 THR 146 HG23 -0.09 0.01 -0.05 -0.04 1.22 1.05 2o1sA1 VAL 147 H -0.21 0.54 0.35 -0.55 8.24 8.38 2o1sA1 VAL 147 HA -0.19 0.52 0.88 -0.75 4.13 4.58 2o1sA1 VAL 147 HB -0.47 0.15 -0.15 -0.04 2.12 1.61 2o1sA1 VAL 147 HG13 -0.81 -0.05 -0.13 -0.04 0.97 -0.06 2o1sA1 VAL 147 HG23 -0.43 -0.04 -0.15 -0.04 0.95 0.28 2o1sA1 CYS 148 H -0.25 0.75 0.41 -0.55 8.50 8.86 2o1sA1 CYS 148 HA -0.33 0.17 1.08 -0.75 4.58 4.75 2o1sA1 CYS 148 HB2 -0.20 -0.02 0.03 -0.04 2.97 2.75 2o1sA1 CYS 148 HB3 -0.18 -0.17 -0.14 -0.04 2.97 2.44 2o1sA1 VAL 149 H -0.39 0.64 0.38 -0.55 8.24 8.32 2o1sA1 VAL 149 HA -0.31 0.31 1.08 -0.75 4.13 4.46 2o1sA1 VAL 149 HB -0.62 -0.09 0.24 -0.04 2.12 1.61 2o1sA1 VAL 149 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 2o1sA1 VAL 149 HG23 -0.83 0.02 -0.14 -0.04 0.95 -0.04 2o1sA1 ILE 150 H -0.20 0.91 0.38 -0.55 8.25 8.79 2o1sA1 ILE 150 HA -0.03 -0.00 1.07 -0.75 4.18 4.47 2o1sA1 ILE 150 HB -0.11 -0.05 -0.15 -0.04 1.89 1.54 2o1sA1 ILE 150 HG12 -0.04 0.20 -0.14 -0.04 1.49 1.47 2o1sA1 ILE 150 HG13 -0.02 -0.22 0.11 -0.04 1.21 1.04 2o1sA1 ILE 150 HG23 -0.21 0.06 -0.10 -0.04 0.93 0.64 2o1sA1 ILE 150 HD13 -0.03 0.01 -0.15 -0.04 0.88 0.67 2o1sA1 GLY 151 H 0.02 0.03 0.21 -0.55 8.43 8.15 2o1sA1 GLY 151 HA2 0.02 0.37 0.66 -0.51 4.01 4.54 2o1sA1 GLY 151 HA3 0.06 -0.03 0.42 -0.51 4.01 3.96 2o1sA1 ASP 152 H 0.04 0.36 0.20 -0.55 8.40 8.45 2o1sA1 ASP 152 HA 0.03 0.16 0.33 -0.75 4.63 4.40 2o1sA1 ASP 152 HB2 0.06 0.09 0.03 -0.04 2.71 2.85 2o1sA1 ASP 152 HB3 0.06 0.04 0.11 -0.04 2.70 2.86 2o1sA1 GLY 153 H 0.04 0.02 -0.16 -0.55 8.43 7.78 2o1sA1 GLY 153 HA2 0.01 0.17 0.47 -0.51 4.01 4.16 2o1sA1 GLY 153 HA3 0.01 0.04 0.29 -0.51 4.01 3.84 2o1sA1 ALA 154 H 0.01 -0.01 -0.13 -0.55 8.40 7.73 2o1sA1 ALA 154 HA -0.03 0.09 0.48 -0.75 4.34 4.13 2o1sA1 ALA 154 HB3 -0.00 -0.05 0.17 -0.04 1.41 1.49 2o1sA1 ILE 155 H 0.01 0.48 -0.31 -0.55 8.25 7.88 2o1sA1 ILE 155 HA 0.03 0.04 0.40 -0.75 4.18 3.89 2o1sA1 ILE 155 HB 0.01 -0.04 -0.03 -0.04 1.89 1.79 2o1sA1 ILE 155 HG12 0.18 0.06 0.04 -0.04 1.49 1.73 2o1sA1 ILE 155 HG13 0.07 -0.02 0.01 -0.04 1.21 1.22 2o1sA1 ILE 155 HG23 0.10 0.04 -0.12 -0.04 0.93 0.90 2o1sA1 ILE 155 HD13 0.07 -0.00 -0.10 -0.04 0.88 0.80 2o1sA1 THR 156 H 0.01 0.05 -1.14 -0.55 8.28 6.66 2o1sA1 THR 156 HA 0.01 0.13 0.56 -0.75 4.39 4.34 2o1sA1 THR 156 HB -0.01 0.38 0.23 -0.04 4.32 4.88 2o1sA1 THR 156 HG23 -0.02 -0.08 -0.18 -0.04 1.22 0.90 2o1sA1 ALA 157 H 0.00 0.25 0.04 -0.55 8.40 8.15 2o1sA1 ALA 157 HA -0.00 0.10 0.51 -0.75 4.34 4.20 2o1sA1 ALA 157 HB3 -0.00 -0.02 0.19 -0.04 1.41 1.53 2o1sA1 GLY 158 H 0.03 0.05 0.18 -0.55 8.43 8.14 2o1sA1 GLY 158 HA2 0.08 0.14 0.28 -0.51 4.01 4.00 2o1sA1 GLY 158 HA3 0.06 0.02 0.31 -0.51 4.01 3.88 2o1sA1 ALA 160 HA 0.05 -0.16 0.33 -0.75 4.34 3.80 2o1sA1 ALA 160 HB3 0.06 0.03 -0.01 -0.04 1.41 1.46 2o1sA1 PHE 161 H 0.22 0.35 -0.97 -0.55 8.34 7.39 2o1sA1 PHE 161 HA 0.05 0.05 0.45 -0.75 4.62 4.42 2o1sA1 PHE 161 HB2 0.01 -0.01 0.04 -0.04 3.15 3.15 2o1sA1 PHE 161 HB3 0.01 0.09 0.19 -0.04 3.06 3.31 2o1sA1 PHE 161 HD2 0.01 -0.02 -0.02 -0.04 7.28 7.21 2o1sA1 PHE 161 HE2 -0.00 -0.03 -0.03 -0.04 7.38 7.28 2o1sA1 PHE 161 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.23 2o1sA1 GLU 162 H 0.14 0.61 0.26 -0.55 8.60 9.06 2o1sA1 GLU 162 HA -0.18 0.04 0.36 -0.75 4.29 3.75 2o1sA1 GLU 162 HB2 0.02 -0.07 -0.05 -0.04 2.09 1.95 2o1sA1 GLU 162 HB3 -0.02 -0.02 -0.02 -0.04 1.99 1.89 2o1sA1 GLU 162 HG2 0.10 -0.01 0.05 -0.04 2.34 2.44 2o1sA1 GLU 162 HG3 0.13 0.26 0.13 -0.04 2.34 2.82 2o1sA1 ALA 163 H 0.03 0.07 -0.46 -0.55 8.40 7.49 2o1sA1 ALA 163 HA 0.08 0.00 0.19 -0.75 4.34 3.86 2o1sA1 ALA 163 HB3 0.05 0.04 -0.06 -0.04 1.41 1.39 2o1sA1 ASN 165 HA -0.08 0.02 0.39 -0.75 4.76 4.34 2o1sA1 ASN 165 HB2 -0.79 0.03 0.12 -0.04 2.88 2.20 2o1sA1 ASN 165 HB3 -0.31 0.02 0.05 -0.04 2.79 2.50 2o1sA1 ASN 165 HD21 -0.07 -0.04 -0.05 -0.04 7.03 6.83 2o1sA1 ASN 165 HD22 -0.14 -0.01 -0.08 -0.04 7.74 7.47 2o1sA1 HIS 166 H 0.05 0.64 -0.85 -0.55 8.41 7.70 2o1sA1 HIS 166 HA -0.04 -0.04 0.48 -0.75 4.63 4.27 2o1sA1 HIS 166 HB2 -0.04 0.03 0.11 -0.04 3.26 3.32 2o1sA1 HIS 166 HB3 -0.02 0.11 0.19 -0.04 3.20 3.44 2o1sA1 HIS 166 HD2 -0.03 -0.01 0.09 -0.04 6.97 6.97 2o1sA1 HIS 166 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.61 2o1sA1 ALA 167 H 0.06 0.84 0.33 -0.55 8.40 9.07 2o1sA1 ALA 167 HA -0.19 -0.04 0.39 -0.75 4.34 3.74 2o1sA1 ALA 167 HB3 0.09 0.00 -0.03 -0.04 1.41 1.44 2o1sA1 GLY 168 H 0.04 0.16 -0.44 -0.55 8.43 7.65 2o1sA1 GLY 168 HA2 -0.11 0.01 0.39 -0.51 4.01 3.79 2o1sA1 GLY 168 HA3 0.01 0.35 0.42 -0.51 4.01 4.29 2o1sA1 ASP 169 H -0.04 0.36 -0.41 -0.55 8.40 7.76 2o1sA1 ASP 169 HA -0.03 0.11 0.76 -0.75 4.63 4.71 2o1sA1 ASP 169 HB2 0.05 0.07 0.24 -0.04 2.71 3.04 2o1sA1 ASP 169 HB3 0.02 -0.12 0.01 -0.04 2.70 2.57 2o1sA1 ILE 170 H -0.17 0.46 0.16 -0.55 8.25 8.14 2o1sA1 ILE 170 HA -0.07 0.09 0.66 -0.75 4.18 4.11 2o1sA1 ILE 170 HB -0.10 -0.04 0.07 -0.04 1.89 1.77 2o1sA1 ILE 170 HG12 -0.49 0.17 0.01 -0.04 1.49 1.14 2o1sA1 ILE 170 HG13 -0.23 0.06 -0.27 -0.04 1.21 0.73 2o1sA1 ILE 170 HG23 -0.03 -0.02 0.00 -0.04 0.93 0.84 2o1sA1 ILE 170 HD13 -0.33 -0.04 -0.08 -0.04 0.88 0.40 2o1sA1 ARG 171 H -0.14 0.39 -0.28 -0.55 8.46 7.87 2o1sA1 ARG 171 HA -0.18 0.19 0.37 -0.75 4.34 3.98 2o1sA1 ARG 171 HB2 -0.08 0.02 0.01 -0.04 1.90 1.81 2o1sA1 ARG 171 HB3 -0.10 -0.09 0.10 -0.04 1.80 1.66 2o1sA1 ARG 171 HG2 -0.09 0.12 -0.37 -0.04 1.67 1.29 2o1sA1 ARG 171 HG3 -0.06 -0.10 -0.13 -0.04 1.67 1.34 2o1sA1 ARG 171 HD2 -0.12 0.12 0.07 -0.04 3.22 3.25 2o1sA1 ARG 171 HD3 -0.06 0.00 0.06 -0.04 3.22 3.17 2o1sA1 PRO 172 HA -0.08 0.12 0.60 -0.51 4.44 4.58 2o1sA1 PRO 172 HB2 -0.08 0.03 -0.12 -0.04 2.28 2.07 2o1sA1 PRO 172 HB3 -0.08 -0.00 -0.06 -0.04 2.02 1.84 2o1sA1 PRO 172 HG2 -0.12 -0.04 -0.00 -0.04 2.03 1.82 2o1sA1 PRO 172 HG3 -0.16 0.02 -0.13 -0.04 2.03 1.72 2o1sA1 PRO 172 HD2 -0.18 0.05 0.14 -0.04 3.68 3.65 2o1sA1 PRO 172 HD3 -0.19 0.18 0.17 -0.04 3.65 3.78 2o1sA1 ASP 173 H -0.05 0.14 0.06 -0.55 8.40 8.00 2o1sA1 ASP 173 HA -0.05 0.23 0.34 -0.75 4.63 4.39 2o1sA1 ASP 173 HB2 -0.03 -0.03 0.14 -0.04 2.71 2.74 2o1sA1 ASP 173 HB3 -0.02 0.19 0.10 -0.04 2.70 2.92 2o1sA1 LEU 175 HA 0.03 -0.02 0.35 -0.75 4.35 3.95 2o1sA1 LEU 175 HB2 0.04 0.09 0.06 -0.04 1.64 1.80 2o1sA1 LEU 175 HB3 -0.03 -0.02 0.17 -0.04 1.64 1.72 2o1sA1 LEU 175 HG -0.15 -0.13 -0.48 -0.04 1.64 0.85 2o1sA1 LEU 175 HD13 -0.04 0.01 -0.20 -0.04 0.93 0.66 2o1sA1 LEU 175 HD23 0.00 0.01 -0.08 -0.04 0.89 0.77 2o1sA1 VAL 176 H -0.05 0.75 0.32 -0.55 8.24 8.71 2o1sA1 VAL 176 HA -0.26 0.07 0.98 -0.75 4.13 4.16 2o1sA1 VAL 176 HB -0.55 0.02 0.17 -0.04 2.12 1.71 2o1sA1 VAL 176 HG13 -0.54 -0.05 -0.18 -0.04 0.97 0.16 2o1sA1 VAL 176 HG23 0.03 0.02 -0.10 -0.04 0.95 0.85 2o1sA1 ILE 177 H -0.36 0.84 0.37 -0.55 8.25 8.55 2o1sA1 ILE 177 HA -0.40 0.29 1.10 -0.75 4.18 4.41 2o1sA1 ILE 177 HB -0.30 -0.04 0.21 -0.04 1.89 1.71 2o1sA1 ILE 177 HG12 -0.19 0.02 -0.12 -0.04 1.49 1.16 2o1sA1 ILE 177 HG13 -0.26 0.06 -0.25 -0.04 1.21 0.72 2o1sA1 ILE 177 HG23 -0.17 -0.03 -0.21 -0.04 0.93 0.49 2o1sA1 ILE 177 HD13 -0.21 -0.01 -0.12 -0.04 0.88 0.50 2o1sA1 LEU 178 H -0.45 0.73 0.32 -0.55 8.37 8.42 2o1sA1 LEU 178 HA -0.27 0.20 0.73 -0.75 4.35 4.25 2o1sA1 LEU 178 HB2 -0.45 0.07 0.03 -0.04 1.64 1.26 2o1sA1 LEU 178 HB3 -0.22 -0.12 0.25 -0.04 1.64 1.50 2o1sA1 LEU 178 HG -0.12 0.04 -0.11 -0.04 1.64 1.41 2o1sA1 LEU 178 HD13 -0.48 -0.01 -0.09 -0.04 0.93 0.32 2o1sA1 LEU 178 HD23 -0.08 0.02 -0.32 -0.04 0.89 0.48 2o1sA1 ASN 179 H -0.08 0.74 0.24 -0.55 8.53 8.87 2o1sA1 ASN 179 HA -0.00 0.14 0.60 -0.75 4.76 4.75 2o1sA1 ASN 179 HB2 -0.00 0.02 -0.05 -0.04 2.88 2.80 2o1sA1 ASN 179 HB3 0.02 -0.16 0.02 -0.04 2.79 2.63 2o1sA1 ASN 179 HD21 0.04 0.08 -0.12 -0.04 7.03 6.99 2o1sA1 ASN 179 HD22 0.06 -0.11 -0.06 -0.04 7.74 7.59 2o1sA1 ASP 180 H 0.10 0.69 0.18 -0.55 8.40 8.82 2o1sA1 ASP 180 HA 0.08 -0.19 0.73 -0.75 4.63 4.50 2o1sA1 ASP 180 HB2 0.22 -0.03 0.06 -0.04 2.71 2.93 2o1sA1 ASP 180 HB3 0.28 0.20 0.25 -0.04 2.70 3.39 2o1sA1 ASN 181 H 0.08 -0.01 0.20 -0.55 8.53 8.25 2o1sA1 ASN 181 HA 0.08 0.53 1.05 -0.75 4.76 5.67 2o1sA1 ASN 181 HB2 0.08 -0.05 -0.06 -0.04 2.88 2.82 2o1sA1 ASN 181 HB3 0.07 0.03 -0.21 -0.04 2.79 2.63 2o1sA1 ASN 181 HD21 0.13 -0.08 0.01 -0.04 7.03 7.04 2o1sA1 ASN 181 HD22 0.09 0.10 -0.06 -0.04 7.74 7.83 2o1sA1 GLU 182 H 0.08 0.12 -0.15 -0.55 8.60 8.11 2o1sA1 GLU 182 HA 0.05 0.29 0.83 -0.75 4.29 4.70 2o1sA1 GLU 182 HB2 0.06 -0.08 -0.04 -0.04 2.09 1.98 2o1sA1 GLU 182 HB3 0.06 0.02 0.06 -0.04 1.99 2.10 2o1sA1 GLU 182 HG2 0.04 0.01 0.01 -0.04 2.34 2.35 2o1sA1 GLU 182 HG3 0.04 0.03 0.04 -0.04 2.34 2.41 2o1sA1 PRO 239 HA -0.07 0.02 0.27 -0.51 4.44 4.15 2o1sA1 PRO 239 HB2 0.26 0.03 -0.06 -0.04 2.28 2.47 2o1sA1 PRO 239 HB3 0.10 0.03 0.35 -0.04 2.02 2.46 2o1sA1 PRO 239 HG2 -0.02 -0.22 0.14 -0.04 2.03 1.90 2o1sA1 PRO 239 HG3 0.07 0.07 0.11 -0.04 2.03 2.24 2o1sA1 PRO 239 HD2 -0.05 0.01 0.08 -0.04 3.68 3.68 2o1sA1 PRO 239 HD3 -0.01 0.06 0.08 -0.04 3.65 3.73 2o1sA1 GLY 240 H -0.29 0.22 0.08 -0.55 8.43 7.90 2o1sA1 GLY 240 HA2 -0.50 0.12 0.44 -0.51 4.01 3.56 2o1sA1 GLY 240 HA3 -1.72 0.13 0.25 -0.51 4.01 2.15 2o1sA1 THR 241 H -0.28 0.14 -0.23 -0.55 8.28 7.36 2o1sA1 THR 241 HA -0.17 0.10 0.36 -0.75 4.39 3.93 2o1sA1 THR 241 HB -0.17 0.01 -0.00 -0.04 4.32 4.11 2o1sA1 THR 241 HG23 -0.09 0.02 -0.06 -0.04 1.22 1.05 2o1sA1 LEU 242 H -0.40 0.18 -0.29 -0.55 8.37 7.31 2o1sA1 LEU 242 HA -0.22 0.08 0.38 -0.75 4.35 3.84 2o1sA1 LEU 242 HB2 -0.37 -0.02 0.06 -0.04 1.64 1.26 2o1sA1 LEU 242 HB3 -0.96 0.07 0.06 -0.04 1.64 0.77 2o1sA1 LEU 242 HG -0.33 0.04 -0.29 -0.04 1.64 1.02 2o1sA1 LEU 242 HD13 -0.12 -0.00 0.00 -0.04 0.93 0.78 2o1sA1 LEU 242 HD23 -0.34 0.01 -0.05 -0.04 0.89 0.46 2o1sA1 PHE 243 H -0.80 0.13 -0.24 -0.55 8.34 6.87 2o1sA1 PHE 243 HA -0.20 0.10 0.37 -0.75 4.62 4.13 2o1sA1 PHE 243 HB2 -0.41 0.07 0.01 -0.04 3.15 2.78 2o1sA1 PHE 243 HB3 -0.83 0.03 -0.06 -0.04 3.06 2.16 2o1sA1 PHE 243 HD2 -0.37 0.00 -0.07 -0.04 7.28 6.80 2o1sA1 PHE 243 HE2 -0.08 -0.00 -0.12 -0.04 7.38 7.13 2o1sA1 PHE 243 HZ -0.05 -0.02 -0.08 -0.04 7.32 7.13 2o1sA1 GLU 244 H -0.08 0.39 -0.22 -0.55 8.60 8.15 2o1sA1 GLU 244 HA 0.13 0.40 0.58 -0.75 4.29 4.65 2o1sA1 GLU 244 HB2 -0.04 -0.00 0.15 -0.04 2.09 2.16 2o1sA1 GLU 244 HB3 0.02 -0.02 -0.00 -0.04 1.99 1.95 2o1sA1 GLU 244 HG2 0.12 0.12 0.14 -0.04 2.34 2.68 2o1sA1 GLU 244 HG3 0.10 -0.03 0.02 -0.04 2.34 2.39 2o1sA1 GLU 245 H -0.05 0.48 -0.10 -0.55 8.60 8.39 2o1sA1 GLU 245 HA 0.01 -0.00 0.42 -0.75 4.29 3.96 2o1sA1 GLU 245 HB2 -0.04 0.13 0.20 -0.04 2.09 2.34 2o1sA1 GLU 245 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.92 2o1sA1 GLU 245 HG2 -0.06 0.14 0.09 -0.04 2.34 2.48 2o1sA1 GLU 245 HG3 -0.06 -0.11 -0.02 -0.04 2.34 2.11 2o1sA1 LEU 246 H 0.05 0.36 -0.29 -0.55 8.37 7.94 2o1sA1 LEU 246 HA 0.08 0.03 0.44 -0.75 4.35 4.14 2o1sA1 LEU 246 HB2 0.19 0.05 0.06 -0.04 1.64 1.90 2o1sA1 LEU 246 HB3 0.17 0.02 0.08 -0.04 1.64 1.87 2o1sA1 LEU 246 HG 0.05 0.21 0.06 -0.04 1.64 1.92 2o1sA1 LEU 246 HD13 0.16 -0.04 -0.08 -0.04 0.93 0.93 2o1sA1 LEU 246 HD23 0.16 0.00 0.02 -0.04 0.89 1.04 2o1sA1 GLY 247 H 0.12 0.32 -0.69 -0.55 8.43 7.63 2o1sA1 GLY 247 HA2 0.04 0.00 0.27 -0.51 4.01 3.81 2o1sA1 GLY 247 HA3 0.03 0.16 0.91 -0.51 4.01 4.60 2o1sA1 PHE 248 H 0.39 0.40 0.09 -0.55 8.34 8.66 2o1sA1 PHE 248 HA 0.07 0.31 0.71 -0.75 4.62 4.96 2o1sA1 PHE 248 HB2 0.13 0.07 -0.14 -0.04 3.15 3.16 2o1sA1 PHE 248 HB3 0.21 -0.03 -0.36 -0.04 3.06 2.84 2o1sA1 PHE 248 HD2 0.15 0.00 -0.57 -0.04 7.28 6.82 2o1sA1 PHE 248 HE2 0.05 0.02 -0.21 -0.04 7.38 7.20 2o1sA1 PHE 248 HZ 0.03 -0.05 -0.16 -0.04 7.32 7.10 2o1sA1 ASN 249 H 0.15 0.65 0.25 -0.55 8.53 9.03 2o1sA1 ASN 249 HA 0.13 0.04 0.66 -0.75 4.76 4.84 2o1sA1 ASN 249 HB2 0.05 0.07 0.09 -0.04 2.88 3.05 2o1sA1 ASN 249 HB3 0.09 0.02 0.21 -0.04 2.79 3.07 2o1sA1 ASN 249 HD21 0.05 -0.06 -0.10 -0.04 7.03 6.88 2o1sA1 ASN 249 HD22 0.05 0.02 -0.08 -0.04 7.74 7.70 2o1sA1 TYR 250 H 0.26 0.15 0.11 -0.55 8.29 8.25 2o1sA1 TYR 250 HA 0.20 0.30 0.91 -0.75 4.56 5.23 2o1sA1 TYR 250 HB2 0.08 0.02 -0.11 -0.04 3.06 3.01 2o1sA1 TYR 250 HB3 0.08 -0.04 0.07 -0.04 2.98 3.05 2o1sA1 TYR 250 HD2 -0.04 0.01 -0.22 -0.04 7.15 6.86 2o1sA1 TYR 250 HE2 0.19 0.12 -0.21 -0.04 6.85 6.91 2o1sA1 ILE 251 H -0.36 0.69 0.41 -0.55 8.25 8.44 2o1sA1 ILE 251 HA -0.03 0.13 0.87 -0.75 4.18 4.41 2o1sA1 ILE 251 HB -0.06 0.06 0.06 -0.04 1.89 1.91 2o1sA1 ILE 251 HG12 0.01 0.00 -0.06 -0.04 1.49 1.40 2o1sA1 ILE 251 HG13 0.02 -0.02 0.05 -0.04 1.21 1.22 2o1sA1 ILE 251 HG23 -0.04 -0.04 -0.17 -0.04 0.93 0.64 2o1sA1 ILE 251 HD13 0.05 0.07 -0.54 -0.04 0.88 0.41 2o1sA1 GLY 252 H -0.02 0.19 0.15 -0.55 8.43 8.20 2o1sA1 GLY 252 HA2 -0.04 0.05 0.09 -0.51 4.01 3.60 2o1sA1 GLY 252 HA3 -0.12 0.21 1.03 -0.51 4.01 4.61 2o1sA1 PRO 253 HA -0.18 0.35 0.52 -0.51 4.44 4.62 2o1sA1 PRO 253 HB2 -0.19 0.03 -0.04 -0.04 2.28 2.05 2o1sA1 PRO 253 HB3 -0.62 0.02 0.07 -0.04 2.02 1.45 2o1sA1 PRO 253 HG2 -0.04 -0.01 0.10 -0.04 2.03 2.04 2o1sA1 PRO 253 HG3 -0.07 0.02 0.09 -0.04 2.03 2.03 2o1sA1 PRO 253 HD2 0.07 0.12 0.51 -0.04 3.68 4.34 2o1sA1 PRO 253 HD3 0.10 0.03 0.10 -0.04 3.65 3.83 2o1sA1 VAL 254 H -0.07 0.51 0.45 -0.55 8.24 8.58 2o1sA1 VAL 254 HA -0.02 0.17 0.96 -0.75 4.13 4.48 2o1sA1 VAL 254 HB -0.03 0.08 0.00 -0.04 2.12 2.13 2o1sA1 VAL 254 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.71 2o1sA1 VAL 254 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.73 2o1sA1 ASP 255 H -0.00 0.15 0.14 -0.55 8.40 8.14 2o1sA1 ASP 255 HA 0.01 0.11 0.56 -0.75 4.63 4.56 2o1sA1 ASP 255 HB2 0.02 0.09 0.13 -0.04 2.71 2.91 2o1sA1 ASP 255 HB3 0.02 -0.00 0.19 -0.04 2.70 2.86 2o1sA1 GLY 256 H -0.05 0.28 0.30 -0.55 8.43 8.41 2o1sA1 GLY 256 HA2 -0.08 0.14 0.45 -0.51 4.01 4.01 2o1sA1 GLY 256 HA3 -0.18 0.16 0.40 -0.51 4.01 3.89 2o1sA1 HIS 257 H 0.03 0.06 -0.35 -0.55 8.41 7.60 2o1sA1 HIS 257 HA 0.03 0.20 0.90 -0.75 4.63 5.01 2o1sA1 HIS 257 HB2 0.02 -0.00 0.05 -0.04 3.26 3.30 2o1sA1 HIS 257 HB3 0.03 0.01 0.19 -0.04 3.20 3.39 2o1sA1 HIS 257 HD2 0.03 0.03 0.02 -0.04 6.97 7.00 2o1sA1 HIS 257 HE1 0.04 0.10 0.10 -0.04 7.75 7.94 2o1sA1 ASP 258 H 0.03 0.35 -0.36 -0.55 8.40 7.87 2o1sA1 ASP 258 HA 0.05 0.17 0.77 -0.75 4.63 4.86 2o1sA1 ASP 258 HB2 0.04 0.03 0.02 -0.04 2.71 2.76 2o1sA1 ASP 258 HB3 0.02 0.15 0.18 -0.04 2.70 3.01 2o1sA1 VAL 259 H 0.04 0.27 -0.10 -0.55 8.24 7.91 2o1sA1 VAL 259 HA 0.02 0.13 0.20 -0.75 4.13 3.74 2o1sA1 VAL 259 HB 0.03 0.01 0.04 -0.04 2.12 2.16 2o1sA1 VAL 259 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.86 2o1sA1 VAL 259 HG23 -0.01 0.06 -0.13 -0.04 0.95 0.83 2o1sA1 LEU 260 H -0.00 0.09 -0.13 -0.55 8.37 7.78 2o1sA1 LEU 260 HA -0.03 0.14 0.41 -0.75 4.35 4.12 2o1sA1 LEU 260 HB2 -0.00 -0.04 0.04 -0.04 1.64 1.59 2o1sA1 LEU 260 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.64 2o1sA1 LEU 260 HG -0.02 -0.06 0.01 -0.04 1.64 1.53 2o1sA1 LEU 260 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 2o1sA1 LEU 260 HD23 -0.07 0.06 -0.10 -0.04 0.89 0.74 2o1sA1 GLY 261 H 0.01 0.04 -0.33 -0.55 8.43 7.60 2o1sA1 GLY 261 HA2 0.01 0.07 0.42 -0.51 4.01 4.00 2o1sA1 GLY 261 HA3 0.01 0.02 0.28 -0.51 4.01 3.81 2o1sA1 LEU 262 H 0.01 0.47 -0.17 -0.55 8.37 8.14 2o1sA1 LEU 262 HA 0.01 0.05 0.43 -0.75 4.35 4.08 2o1sA1 LEU 262 HB2 0.02 0.07 0.04 -0.04 1.64 1.73 2o1sA1 LEU 262 HB3 0.02 0.02 -0.08 -0.04 1.64 1.55 2o1sA1 LEU 262 HG 0.00 0.05 -0.07 -0.04 1.64 1.58 2o1sA1 LEU 262 HD13 -0.01 -0.03 -0.26 -0.04 0.93 0.59 2o1sA1 LEU 262 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.71 2o1sA1 ILE 263 H 0.02 0.45 -0.14 -0.55 8.25 8.03 2o1sA1 ILE 263 HA 0.08 0.10 0.36 -0.75 4.18 3.97 2o1sA1 ILE 263 HB 0.01 0.02 0.17 -0.04 1.89 2.05 2o1sA1 ILE 263 HG12 0.10 0.10 0.04 -0.04 1.49 1.70 2o1sA1 ILE 263 HG13 0.01 0.10 0.07 -0.04 1.21 1.36 2o1sA1 ILE 263 HG23 0.14 0.01 -0.18 -0.04 0.93 0.86 2o1sA1 ILE 263 HD13 -0.25 -0.03 -0.10 -0.04 0.88 0.45 2o1sA1 THR 264 H 0.02 0.37 -0.12 -0.55 8.28 8.01 2o1sA1 THR 264 HA 0.03 0.08 0.40 -0.75 4.39 4.15 2o1sA1 THR 264 HB 0.02 -0.03 0.08 -0.04 4.32 4.35 2o1sA1 THR 264 HG23 0.01 0.08 0.12 -0.04 1.22 1.40 2o1sA1 THR 265 H 0.02 0.26 -0.42 -0.55 8.28 7.59 2o1sA1 THR 265 HA 0.01 0.02 0.44 -0.75 4.39 4.11 2o1sA1 THR 265 HB 0.01 0.04 0.13 -0.04 4.32 4.46 2o1sA1 THR 265 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 2o1sA1 LEU 266 H 0.03 0.87 0.05 -0.55 8.37 8.77 2o1sA1 LEU 266 HA 0.04 0.01 0.37 -0.75 4.35 4.02 2o1sA1 LEU 266 HB2 0.07 0.05 0.10 -0.04 1.64 1.82 2o1sA1 LEU 266 HB3 0.15 0.01 -0.09 -0.04 1.64 1.67 2o1sA1 LEU 266 HG 0.03 -0.03 -0.01 -0.04 1.64 1.58 2o1sA1 LEU 266 HD13 0.06 -0.04 -0.24 -0.04 0.93 0.67 2o1sA1 LEU 266 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 2o1sA1 LYS 267 H 0.02 0.50 -0.26 -0.55 8.42 8.12 2o1sA1 LYS 267 HA -0.07 0.05 0.33 -0.75 4.32 3.87 2o1sA1 LYS 267 HB2 0.02 0.09 0.10 -0.04 1.87 2.04 2o1sA1 LYS 267 HB3 0.01 0.01 0.06 -0.04 1.79 1.82 2o1sA1 LYS 267 HG2 -0.02 -0.03 -0.13 -0.04 1.46 1.24 2o1sA1 LYS 267 HG3 -0.04 0.05 0.03 -0.04 1.46 1.46 2o1sA1 LYS 267 HD2 0.02 -0.08 -0.04 -0.04 1.69 1.56 2o1sA1 LYS 267 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 2o1sA1 LYS 267 HE2 0.03 0.09 -0.01 -0.04 2.99 3.06 2o1sA1 LYS 267 HE3 0.07 0.07 -0.08 -0.04 2.99 3.01 2o1sA1 ASN 268 H -0.00 0.30 -0.36 -0.55 8.53 7.92 2o1sA1 ASN 268 HA -0.01 -0.00 0.30 -0.75 4.76 4.30 2o1sA1 ASN 268 HB2 0.00 0.17 0.17 -0.04 2.88 3.18 2o1sA1 ASN 268 HB3 0.00 -0.10 0.11 -0.04 2.79 2.76 2o1sA1 ASN 268 HD21 0.01 -0.12 -0.00 -0.04 7.03 6.87 2o1sA1 ASN 268 HD22 0.01 -0.06 0.02 -0.04 7.74 7.67 2o1sA1 ARG 270 HA 0.02 -0.06 0.25 -0.75 4.34 3.79 2o1sA1 ARG 270 HB2 -0.42 -0.06 0.02 -0.04 1.90 1.40 2o1sA1 ARG 270 HB3 -0.22 0.09 -0.01 -0.04 1.80 1.61 2o1sA1 ARG 270 HG2 -0.25 0.01 -0.23 -0.04 1.67 1.15 2o1sA1 ARG 270 HG3 -0.31 -0.04 -0.01 -0.04 1.67 1.27 2o1sA1 ARG 270 HD2 -2.67 -0.08 -0.13 -0.04 3.22 0.30 2o1sA1 ARG 270 HD3 -0.71 0.07 -0.17 -0.04 3.22 2.37 2o1sA1 ASP 271 H -0.05 0.36 -1.05 -0.55 8.40 7.12 2o1sA1 ASP 271 HA -0.04 0.09 0.70 -0.75 4.63 4.63 2o1sA1 ASP 271 HB2 -0.03 0.14 0.13 -0.04 2.71 2.91 2o1sA1 ASP 271 HB3 -0.03 -0.15 0.10 -0.04 2.70 2.57 2o1sA1 LEU 272 H -0.01 0.19 0.06 -0.55 8.37 8.06 2o1sA1 LEU 272 HA -0.01 -0.04 0.50 -0.75 4.35 4.05 2o1sA1 LEU 272 HB2 0.00 0.04 -0.06 -0.04 1.64 1.58 2o1sA1 LEU 272 HB3 -0.00 0.00 0.06 -0.04 1.64 1.66 2o1sA1 LEU 272 HG -0.00 0.29 0.05 -0.04 1.64 1.94 2o1sA1 LEU 272 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 2o1sA1 LEU 272 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 2o1sA1 LYS 273 H -0.01 -0.01 0.15 -0.55 8.42 7.99 2o1sA1 LYS 273 HA -0.03 0.18 0.72 -0.75 4.32 4.44 2o1sA1 LYS 273 HB2 -0.02 -0.05 0.03 -0.04 1.87 1.79 2o1sA1 LYS 273 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.79 2o1sA1 LYS 273 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.43 2o1sA1 LYS 273 HG3 -0.02 -0.06 0.03 -0.04 1.46 1.37 2o1sA1 LYS 273 HD2 -0.02 -0.04 0.03 -0.04 1.69 1.62 2o1sA1 LYS 273 HD3 -0.02 0.16 -0.10 -0.04 1.68 1.68 2o1sA1 LYS 273 HE2 -0.01 0.05 0.00 -0.04 2.99 2.99 2o1sA1 LYS 273 HE3 -0.01 -0.09 0.01 -0.04 2.99 2.86 2o1sA1 GLY 274 H -0.05 0.03 0.01 -0.55 8.43 7.87 2o1sA1 GLY 274 HA2 -0.10 0.10 0.05 -0.51 4.01 3.56 2o1sA1 GLY 274 HA3 -0.08 0.04 0.29 -0.51 4.01 3.75 2o1sA1 PRO 275 HA -0.23 0.03 0.48 -0.51 4.44 4.21 2o1sA1 PRO 275 HB2 -1.13 -0.00 0.00 -0.04 2.28 1.11 2o1sA1 PRO 275 HB3 -1.66 -0.07 -0.08 -0.04 2.02 0.18 2o1sA1 PRO 275 HG2 -0.44 0.15 -0.07 -0.04 2.03 1.63 2o1sA1 PRO 275 HG3 -0.35 0.06 0.05 -0.04 2.03 1.76 2o1sA1 PRO 275 HD2 -0.23 0.14 0.18 -0.04 3.68 3.74 2o1sA1 PRO 275 HD3 -0.18 0.01 0.07 -0.04 3.65 3.51 2o1sA1 GLN 276 H 0.05 0.22 0.29 -0.55 8.47 8.48 2o1sA1 GLN 276 HA 0.15 0.15 0.92 -0.75 4.36 4.82 2o1sA1 GLN 276 HB2 0.05 0.01 0.13 -0.04 2.15 2.30 2o1sA1 GLN 276 HB3 0.06 -0.08 -0.03 -0.04 2.02 1.93 2o1sA1 GLN 276 HG2 0.00 0.33 -0.22 -0.04 2.40 2.47 2o1sA1 GLN 276 HG3 0.02 -0.01 -0.15 -0.04 2.39 2.21 2o1sA1 GLN 276 HE21 0.01 -0.17 -0.09 -0.04 6.97 6.68 2o1sA1 GLN 276 HE22 -0.01 0.51 -0.30 -0.04 7.69 7.86 2o1sA1 PHE 277 H 0.26 0.60 0.22 -0.55 8.34 8.87 2o1sA1 PHE 277 HA -0.04 0.30 1.04 -0.75 4.62 5.17 2o1sA1 PHE 277 HB2 0.18 0.02 -0.32 -0.04 3.15 2.99 2o1sA1 PHE 277 HB3 0.11 -0.06 -0.03 -0.04 3.06 3.05 2o1sA1 PHE 277 HD2 -0.62 0.01 -0.32 -0.04 7.28 6.30 2o1sA1 PHE 277 HE2 -0.67 -0.04 -0.15 -0.04 7.38 6.48 2o1sA1 PHE 277 HZ -1.28 -0.05 -0.13 -0.04 7.32 5.82 2o1sA1 LEU 278 H -0.28 0.59 0.29 -0.55 8.37 8.42 2o1sA1 LEU 278 HA -0.10 0.23 0.99 -0.75 4.35 4.71 2o1sA1 LEU 278 HB2 -0.07 0.08 -0.04 -0.04 1.64 1.56 2o1sA1 LEU 278 HB3 -0.14 -0.03 0.11 -0.04 1.64 1.53 2o1sA1 LEU 278 HG -0.07 -0.09 -0.44 -0.04 1.64 0.99 2o1sA1 LEU 278 HD13 -0.06 0.02 -0.12 -0.04 0.93 0.74 2o1sA1 LEU 278 HD23 -0.05 -0.00 -0.15 -0.04 0.89 0.66 2o1sA1 HIS 279 H -0.09 0.69 0.36 -0.55 8.41 8.84 2o1sA1 HIS 279 HA -0.04 0.10 0.96 -0.75 4.63 4.90 2o1sA1 HIS 279 HB2 0.17 0.03 -0.02 -0.04 3.26 3.40 2o1sA1 HIS 279 HB3 -0.05 -0.05 0.22 -0.04 3.20 3.28 2o1sA1 HIS 279 HD2 0.06 0.28 0.03 -0.04 6.97 7.29 2o1sA1 HIS 279 HE1 0.20 -0.03 -0.23 -0.04 7.75 7.64 2o1sA1 ILE 280 H 0.14 0.62 0.28 -0.55 8.25 8.74 2o1sA1 ILE 280 HA -0.00 0.11 0.94 -0.75 4.18 4.48 2o1sA1 ILE 280 HB -0.03 -0.03 -0.02 -0.04 1.89 1.77 2o1sA1 ILE 280 HG12 -0.02 0.19 0.03 -0.04 1.49 1.65 2o1sA1 ILE 280 HG13 0.00 0.02 0.01 -0.04 1.21 1.20 2o1sA1 ILE 280 HG23 -0.04 0.01 -0.27 -0.04 0.93 0.59 2o1sA1 ILE 280 HD13 -0.05 -0.02 -0.05 -0.04 0.88 0.72 2o1sA1 THR 282 HA -0.11 -0.20 0.26 -0.75 4.39 3.58 2o1sA1 THR 282 HB 0.03 0.07 0.06 -0.04 4.32 4.44 2o1sA1 THR 282 HG23 -0.24 -0.02 -0.00 -0.04 1.22 0.91 2o1sA1 LYS 283 H 0.70 0.05 0.12 -0.55 8.42 8.73 2o1sA1 LYS 283 HA 0.11 0.09 0.61 -0.75 4.32 4.37 2o1sA1 LYS 283 HB2 0.07 0.01 0.10 -0.04 1.87 2.02 2o1sA1 LYS 283 HB3 0.05 -0.07 0.06 -0.04 1.79 1.79 2o1sA1 LYS 283 HG2 0.09 0.05 0.02 -0.04 1.46 1.58 2o1sA1 LYS 283 HG3 0.05 -0.03 0.07 -0.04 1.46 1.50 2o1sA1 LYS 283 HD2 -0.08 0.00 0.02 -0.04 1.69 1.59 2o1sA1 LYS 283 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 2o1sA1 LYS 283 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 2o1sA1 LYS 283 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2o1sA1 LYS 284 H 0.07 0.14 0.26 -0.55 8.42 8.33 2o1sA1 LYS 284 HA 0.08 0.09 0.56 -0.75 4.32 4.30 2o1sA1 LYS 284 HB2 0.07 0.36 0.25 -0.04 1.87 2.51 2o1sA1 LYS 284 HB3 0.05 -0.04 0.20 -0.04 1.79 1.96 2o1sA1 LYS 284 HG2 0.04 0.11 -0.20 -0.04 1.46 1.37 2o1sA1 LYS 284 HG3 0.08 -0.10 0.07 -0.04 1.46 1.47 2o1sA1 LYS 284 HD2 0.04 0.01 0.05 -0.04 1.69 1.74 2o1sA1 LYS 284 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.60 2o1sA1 LYS 284 HE2 0.09 -0.08 0.01 -0.04 2.99 2.96 2o1sA1 LYS 284 HE3 0.07 0.35 0.01 -0.04 2.99 3.37 2o1sA1 GLY 285 H 0.05 -0.02 -0.03 -0.55 8.43 7.88 2o1sA1 GLY 285 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 2o1sA1 GLY 285 HA3 0.03 0.12 0.48 -0.51 4.01 4.13 2o1sA1 ARG 286 H 0.02 0.14 0.16 -0.55 8.46 8.24 2o1sA1 ARG 286 HA 0.02 0.12 0.55 -0.75 4.34 4.27 2o1sA1 ARG 286 HB2 0.03 0.07 0.08 -0.04 1.90 2.04 2o1sA1 ARG 286 HB3 0.03 0.01 0.15 -0.04 1.80 1.95 2o1sA1 ARG 286 HG2 0.03 -0.08 0.06 -0.04 1.67 1.65 2o1sA1 ARG 286 HG3 0.04 0.02 0.04 -0.04 1.67 1.73 2o1sA1 ARG 286 HD2 0.02 0.03 0.02 -0.04 3.22 3.24 2o1sA1 ARG 286 HD3 0.02 0.01 -0.13 -0.04 3.22 3.08 2o1sA1 GLY 287 H 0.03 0.13 -0.37 -0.55 8.43 7.68 2o1sA1 GLY 287 HA2 0.05 0.03 0.25 -0.51 4.01 3.83 2o1sA1 GLY 287 HA3 -0.05 0.12 0.50 -0.51 4.01 4.07 2o1sA1 TYR 288 H -0.43 0.23 0.16 -0.55 8.29 7.71 2o1sA1 TYR 288 HA -0.02 0.14 0.72 -0.75 4.56 4.65 2o1sA1 TYR 288 HB2 0.03 -0.02 -0.06 -0.04 3.06 2.97 2o1sA1 TYR 288 HB3 -0.06 0.05 -0.20 -0.04 2.98 2.73 2o1sA1 TYR 288 HD2 0.10 0.18 -0.25 -0.04 7.15 7.14 2o1sA1 TYR 288 HE2 0.10 -0.02 -0.05 -0.04 6.85 6.85 2o1sA1 GLU 289 H 0.15 0.08 0.12 -0.55 8.60 8.40 2o1sA1 GLU 289 HA 0.04 0.10 0.51 -0.75 4.29 4.18 2o1sA1 GLU 289 HB2 0.09 -0.06 0.15 -0.04 2.09 2.22 2o1sA1 GLU 289 HB3 0.09 0.13 -0.00 -0.04 1.99 2.17 2o1sA1 GLU 289 HG2 0.06 -0.03 0.03 -0.04 2.34 2.36 2o1sA1 GLU 289 HG3 0.06 -0.01 0.05 -0.04 2.34 2.40 2o1sA1 PRO 290 HA 0.21 0.04 0.51 -0.51 4.44 4.69 2o1sA1 PRO 290 HB2 0.18 0.05 0.05 -0.04 2.28 2.52 2o1sA1 PRO 290 HB3 0.06 0.00 0.15 -0.04 2.02 2.19 2o1sA1 PRO 290 HG2 0.13 0.08 0.04 -0.04 2.03 2.24 2o1sA1 PRO 290 HG3 0.09 -0.03 -0.02 -0.04 2.03 2.03 2o1sA1 PRO 290 HD2 0.06 0.06 0.25 -0.04 3.68 4.00 2o1sA1 PRO 290 HD3 -0.01 0.20 0.24 -0.04 3.65 4.04 2o1sA1 ALA 291 H 0.30 0.05 0.08 -0.55 8.40 8.29 2o1sA1 ALA 291 HA 0.26 0.16 0.25 -0.75 4.34 4.26 2o1sA1 ALA 291 HB3 0.50 0.02 0.09 -0.04 1.41 1.98 2o1sA1 LEU 318 HA -0.05 -0.05 0.20 -0.75 4.35 3.70 2o1sA1 LEU 318 HB2 -0.02 -0.04 0.08 -0.04 1.64 1.61 2o1sA1 LEU 318 HB3 -0.04 -0.06 -0.06 -0.04 1.64 1.44 2o1sA1 LEU 318 HG -0.04 -0.08 -0.33 -0.04 1.64 1.15 2o1sA1 LEU 318 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.85 2o1sA1 LEU 318 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.83 2o1sA1 PRO 319 HA -0.03 0.10 0.74 -0.51 4.44 4.74 2o1sA1 PRO 319 HB2 -0.04 0.03 0.06 -0.04 2.28 2.28 2o1sA1 PRO 319 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 2o1sA1 PRO 319 HG2 -0.13 -0.04 0.06 -0.04 2.03 1.88 2o1sA1 PRO 319 HG3 -0.06 0.07 0.05 -0.04 2.03 2.05 2o1sA1 PRO 319 HD2 -0.09 -0.03 0.19 -0.04 3.68 3.72 2o1sA1 PRO 319 HD3 -0.05 0.20 0.13 -0.04 3.65 3.90 2o1sA1 SER 320 H -0.01 0.10 0.39 -0.55 8.46 8.40 2o1sA1 SER 320 HA -0.02 0.29 0.25 -0.75 4.49 4.25 2o1sA1 SER 320 HB2 0.09 -0.01 0.08 -0.04 3.95 4.07 2o1sA1 SER 320 HB3 0.05 0.07 1.87 -0.04 3.93 5.88 2o1sA1 TYR 321 H 0.23 0.52 0.22 -0.55 8.29 8.71 2o1sA1 TYR 321 HA -0.11 0.06 0.50 -0.75 4.56 4.26 2o1sA1 TYR 321 HB2 0.08 0.15 0.10 -0.04 3.06 3.35 2o1sA1 TYR 321 HB3 -0.51 0.03 0.01 -0.04 2.98 2.47 2o1sA1 TYR 321 HD2 -0.10 0.11 -0.10 -0.04 7.15 7.02 2o1sA1 TYR 321 HE2 -0.03 0.07 -0.40 -0.04 6.85 6.45 2o1sA1 SER 322 H 0.17 0.05 -0.13 -0.55 8.46 8.00 2o1sA1 SER 322 HA 0.29 0.17 0.34 -0.75 4.49 4.54 2o1sA1 SER 322 HB2 0.15 -0.11 0.06 -0.04 3.95 4.01 2o1sA1 SER 322 HB3 0.22 0.13 -0.19 -0.04 3.93 4.05 2o1sA1 LYS 323 H 0.07 0.05 -0.33 -0.55 8.42 7.65 2o1sA1 LYS 323 HA 0.09 0.16 0.52 -0.75 4.32 4.34 2o1sA1 LYS 323 HB2 0.05 -0.07 0.14 -0.04 1.87 1.94 2o1sA1 LYS 323 HB3 0.01 0.08 0.07 -0.04 1.79 1.91 2o1sA1 LYS 323 HG2 0.03 0.01 -0.03 -0.04 1.46 1.43 2o1sA1 LYS 323 HG3 0.04 0.02 0.07 -0.04 1.46 1.56 2o1sA1 LYS 323 HD2 0.02 -0.04 0.05 -0.04 1.69 1.69 2o1sA1 LYS 323 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 2o1sA1 LYS 323 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 2o1sA1 LYS 323 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 2o1sA1 ILE 324 H -0.00 0.31 -0.23 -0.55 8.25 7.78 2o1sA1 ILE 324 HA 0.01 0.00 0.39 -0.75 4.18 3.83 2o1sA1 ILE 324 HB -0.09 0.14 0.20 -0.04 1.89 2.10 2o1sA1 ILE 324 HG12 -0.16 0.21 -0.00 -0.04 1.49 1.49 2o1sA1 ILE 324 HG13 -0.26 -0.11 0.03 -0.04 1.21 0.82 2o1sA1 ILE 324 HG23 -0.04 0.01 -0.12 -0.04 0.93 0.74 2o1sA1 ILE 324 HD13 -0.08 -0.01 0.00 -0.04 0.88 0.76 2o1sA1 PHE 325 H 0.13 0.60 -0.14 -0.55 8.34 8.37 2o1sA1 PHE 325 HA 0.07 0.03 0.35 -0.75 4.62 4.33 2o1sA1 PHE 325 HB2 -0.12 -0.03 0.08 -0.04 3.15 3.04 2o1sA1 PHE 325 HB3 0.08 0.14 0.19 -0.04 3.06 3.43 2o1sA1 PHE 325 HD2 0.14 0.18 0.05 -0.04 7.28 7.61 2o1sA1 PHE 325 HE2 0.21 0.00 -0.05 -0.04 7.38 7.51 2o1sA1 PHE 325 HZ 0.11 0.02 -0.08 -0.04 7.32 7.33 2o1sA1 GLY 326 H 0.16 0.51 -0.08 -0.55 8.43 8.48 2o1sA1 GLY 326 HA2 -0.23 -0.00 0.40 -0.51 4.01 3.67 2o1sA1 GLY 326 HA3 0.03 0.21 0.43 -0.51 4.01 4.16 2o1sA1 ASP 327 H 0.05 0.71 -0.10 -0.55 8.40 8.51 2o1sA1 ASP 327 HA 0.03 -0.05 0.42 -0.75 4.63 4.28 2o1sA1 ASP 327 HB2 0.06 0.13 0.20 -0.04 2.71 3.06 2o1sA1 ASP 327 HB3 0.05 -0.06 -0.01 -0.04 2.70 2.63 2o1sA1 TRP 328 H 0.20 0.66 -0.05 -0.55 7.97 8.23 2o1sA1 TRP 328 HA -0.05 -0.06 0.39 -0.75 4.62 4.15 2o1sA1 TRP 328 HB2 -0.02 -0.06 0.11 -0.04 3.23 3.21 2o1sA1 TRP 328 HB3 -0.07 0.16 0.17 -0.04 3.23 3.44 2o1sA1 TRP 328 HD1 0.01 -0.09 0.00 -0.04 7.22 7.11 2o1sA1 TRP 328 HE1 0.19 -0.03 -0.08 -0.04 10.20 10.25 2o1sA1 TRP 328 HE3 -0.18 0.07 -0.09 -0.04 7.59 7.35 2o1sA1 TRP 328 HZ2 -0.12 0.04 -0.21 -0.04 7.44 7.11 2o1sA1 TRP 328 HZ3 0.04 -0.01 -0.08 -0.04 7.13 7.04 2o1sA1 TRP 328 HH2 -0.11 0.08 -0.10 -0.04 7.19 7.02 2o1sA1 LEU 329 H -0.11 0.68 -0.19 -0.55 8.37 8.21 2o1sA1 LEU 329 HA -0.85 0.03 0.37 -0.75 4.35 3.14 2o1sA1 LEU 329 HB2 -0.66 0.18 0.12 -0.04 1.64 1.24 2o1sA1 LEU 329 HB3 -0.46 -0.01 0.08 -0.04 1.64 1.22 2o1sA1 LEU 329 HG -1.27 0.02 -0.08 -0.04 1.64 0.26 2o1sA1 LEU 329 HD13 -0.45 -0.00 -0.02 -0.04 0.93 0.42 2o1sA1 LEU 329 HD23 -1.01 -0.03 -0.10 -0.04 0.89 -0.28 2o1sA1 CYS 330 H -0.08 0.54 -0.06 -0.55 8.50 8.35 2o1sA1 CYS 330 HA 0.10 0.04 0.37 -0.75 4.58 4.33 2o1sA1 CYS 330 HB2 0.05 0.11 0.15 -0.04 2.97 3.24 2o1sA1 CYS 330 HB3 0.18 -0.06 -0.04 -0.04 2.97 3.01 2o1sA1 GLU 331 H -0.14 0.54 -0.10 -0.55 8.60 8.35 2o1sA1 GLU 331 HA -0.05 0.02 0.46 -0.75 4.29 3.95 2o1sA1 GLU 331 HB2 -0.05 -0.07 0.06 -0.04 2.09 1.99 2o1sA1 GLU 331 HB3 -0.04 -0.02 0.09 -0.04 1.99 1.98 2o1sA1 GLU 331 HG2 -0.20 0.18 0.21 -0.04 2.34 2.49 2o1sA1 GLU 331 HG3 -0.20 0.02 -0.14 -0.04 2.34 1.98 2o1sA1 THR 332 H -0.57 0.65 -0.12 -0.55 8.28 7.68 2o1sA1 THR 332 HA -0.32 -0.01 0.50 -0.75 4.39 3.81 2o1sA1 THR 332 HB -1.15 0.13 0.15 -0.04 4.32 3.41 2o1sA1 THR 332 HG23 -0.86 -0.01 -0.08 -0.04 1.22 0.23 2o1sA1 ALA 333 H -0.48 0.62 -0.07 -0.55 8.40 7.92 2o1sA1 ALA 333 HA -0.32 0.10 0.44 -0.75 4.34 3.81 2o1sA1 ALA 333 HB3 -0.91 0.02 0.06 -0.04 1.41 0.53 2o1sA1 ALA 334 H -0.22 0.26 -0.57 -0.55 8.40 7.32 2o1sA1 ALA 334 HA 0.11 0.06 0.53 -0.75 4.34 4.29 2o1sA1 ALA 334 HB3 0.10 0.00 0.07 -0.04 1.41 1.55 2o1sA1 LYS 335 H -0.10 0.35 -0.32 -0.55 8.42 7.80 2o1sA1 LYS 335 HA 0.01 0.02 0.66 -0.75 4.32 4.26 2o1sA1 LYS 335 HB2 -0.03 0.18 0.20 -0.04 1.87 2.18 2o1sA1 LYS 335 HB3 0.04 -0.10 0.05 -0.04 1.79 1.74 2o1sA1 LYS 335 HG2 0.01 -0.11 0.02 -0.04 1.46 1.34 2o1sA1 LYS 335 HG3 -0.04 0.28 0.10 -0.04 1.46 1.76 2o1sA1 LYS 335 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 2o1sA1 LYS 335 HD3 0.07 -0.07 0.00 -0.04 1.68 1.65 2o1sA1 LYS 335 HE2 0.02 -0.08 -0.03 -0.04 2.99 2.86 2o1sA1 LYS 335 HE3 -0.03 0.08 -0.11 -0.04 2.99 2.89 2o1sA1 ASP 336 H -0.05 0.48 0.02 -0.55 8.40 8.30 2o1sA1 ASP 336 HA 0.04 0.08 0.69 -0.75 4.63 4.68 2o1sA1 ASP 336 HB2 0.06 -0.04 0.10 -0.04 2.71 2.79 2o1sA1 ASP 336 HB3 0.08 0.03 -0.25 -0.04 2.70 2.52 2o1sA1 ASN 337 H 0.05 0.12 0.11 -0.55 8.53 8.26 2o1sA1 ASN 337 HA 0.08 0.20 0.42 -0.75 4.76 4.71 2o1sA1 ASN 337 HB2 0.12 0.02 0.16 -0.04 2.88 3.14 2o1sA1 ASN 337 HB3 0.07 -0.03 0.12 -0.04 2.79 2.90 2o1sA1 ASN 337 HD21 0.07 -0.01 -0.05 -0.04 7.03 7.00 2o1sA1 ASN 337 HD22 0.14 -0.01 0.00 -0.04 7.74 7.84 2o1sA1 LYS 338 H 0.09 0.03 -0.50 -0.55 8.42 7.47 2o1sA1 LYS 338 HA 0.27 0.21 0.79 -0.75 4.32 4.83 2o1sA1 LYS 338 HB2 0.04 0.00 0.02 -0.04 1.87 1.88 2o1sA1 LYS 338 HB3 -0.06 0.02 0.14 -0.04 1.79 1.85 2o1sA1 LYS 338 HG2 -0.30 0.05 -0.05 -0.04 1.46 1.11 2o1sA1 LYS 338 HG3 -0.05 -0.16 -0.07 -0.04 1.46 1.14 2o1sA1 LYS 338 HD2 -0.21 0.26 0.06 -0.04 1.69 1.77 2o1sA1 LYS 338 HD3 -0.15 -0.08 0.01 -0.04 1.68 1.42 2o1sA1 LYS 338 HE2 -0.03 -0.10 -0.00 -0.04 2.99 2.81 2o1sA1 LYS 338 HE3 -0.05 0.04 -0.02 -0.04 2.99 2.92 2o1sA1 LEU 339 H 0.12 0.20 -0.15 -0.55 8.37 8.00 2o1sA1 LEU 339 HA 0.23 0.31 0.40 -0.75 4.35 4.55 2o1sA1 LEU 339 HB2 -0.08 -0.04 0.03 -0.04 1.64 1.51 2o1sA1 LEU 339 HB3 -0.05 0.03 0.10 -0.04 1.64 1.67 2o1sA1 LEU 339 HG -0.35 -0.07 -0.03 -0.04 1.64 1.14 2o1sA1 LEU 339 HD13 -0.01 0.01 -0.19 -0.04 0.93 0.69 2o1sA1 LEU 339 HD23 -0.45 0.01 0.01 -0.04 0.89 0.42 2o1sA1 ALA 341 HA 0.13 0.01 0.51 -0.75 4.34 4.23 2o1sA1 ALA 341 HB3 -0.07 -0.04 0.03 -0.04 1.41 1.29 2o1sA1 ILE 342 H 0.15 0.64 0.47 -0.55 8.25 8.96 2o1sA1 ILE 342 HA 0.13 0.26 1.15 -0.75 4.18 4.96 2o1sA1 ILE 342 HB 0.10 -0.07 0.09 -0.04 1.89 1.97 2o1sA1 ILE 342 HG12 0.27 -0.02 -0.12 -0.04 1.49 1.57 2o1sA1 ILE 342 HG13 0.18 0.05 -0.48 -0.04 1.21 0.92 2o1sA1 ILE 342 HG23 0.08 -0.03 -0.07 -0.04 0.93 0.87 2o1sA1 ILE 342 HD13 0.03 0.02 -0.14 -0.04 0.88 0.74 2o1sA1 THR 343 H 0.01 0.61 0.48 -0.55 8.28 8.82 2o1sA1 THR 343 HA 0.11 0.42 1.00 -0.75 4.39 5.17 2o1sA1 THR 343 HB 0.22 0.08 -0.04 -0.04 4.32 4.55 2o1sA1 THR 343 HG23 0.12 -0.03 0.07 -0.04 1.22 1.34 2o1sA1 PRO 344 HA -0.01 0.19 0.79 -0.51 4.44 4.91 2o1sA1 PRO 344 HB2 -0.08 -0.06 0.22 -0.04 2.28 2.32 2o1sA1 PRO 344 HB3 -0.01 -0.09 -0.10 -0.04 2.02 1.77 2o1sA1 PRO 344 HG2 0.05 -0.04 0.05 -0.04 2.03 2.04 2o1sA1 PRO 344 HG3 0.05 0.08 -0.10 -0.04 2.03 2.02 2o1sA1 PRO 344 HD2 0.03 -0.01 0.20 -0.04 3.68 3.85 2o1sA1 PRO 344 HD3 0.08 0.55 0.30 -0.04 3.65 4.54 2o1sA1 ALA 345 H 0.00 0.25 -0.14 -0.55 8.40 7.96 2o1sA1 ALA 345 HA 0.01 0.07 0.14 -0.75 4.34 3.81 2o1sA1 ALA 345 HB3 -0.06 0.00 -0.21 -0.04 1.41 1.10 2o1sA1 ARG 347 HA 0.26 0.07 0.19 -0.75 4.34 4.11 2o1sA1 ARG 347 HB2 0.31 0.01 0.01 -0.04 1.90 2.19 2o1sA1 ARG 347 HB3 0.12 -0.09 0.04 -0.04 1.80 1.84 2o1sA1 ARG 347 HG2 0.07 0.04 -0.33 -0.04 1.67 1.40 2o1sA1 ARG 347 HG3 0.08 0.05 -0.07 -0.04 1.67 1.69 2o1sA1 ARG 347 HD2 -0.18 0.04 -0.03 -0.04 3.22 3.00 2o1sA1 ARG 347 HD3 -0.02 0.02 -0.05 -0.04 3.22 3.12 2o1sA1 GLU 348 H 0.09 0.15 0.19 -0.55 8.60 8.49 2o1sA1 GLU 348 HA 0.10 0.15 0.54 -0.75 4.29 4.32 2o1sA1 GLU 348 HB2 0.04 0.03 0.14 -0.04 2.09 2.25 2o1sA1 GLU 348 HB3 0.05 -0.03 0.19 -0.04 1.99 2.16 2o1sA1 GLU 348 HG2 0.07 0.01 -0.18 -0.04 2.34 2.20 2o1sA1 GLU 348 HG3 0.06 -0.00 0.05 -0.04 2.34 2.42 2o1sA1 GLY 349 H 0.14 0.12 -0.00 -0.55 8.43 8.14 2o1sA1 GLY 349 HA2 0.23 0.09 0.36 -0.51 4.01 4.18 2o1sA1 GLY 349 HA3 0.31 0.04 0.24 -0.51 4.01 4.09 2o1sA1 SER 350 H 0.26 0.13 -0.41 -0.55 8.46 7.90 2o1sA1 SER 350 HA 0.34 0.04 0.47 -0.75 4.49 4.59 2o1sA1 SER 350 HB2 0.32 0.08 -0.05 -0.04 3.95 4.25 2o1sA1 SER 350 HB3 0.38 0.06 0.10 -0.04 3.93 4.43 2o1sA1 GLY 351 H 0.21 0.37 -0.89 -0.55 8.43 7.57 2o1sA1 GLY 351 HA2 0.15 0.04 0.16 -0.51 4.01 3.84 2o1sA1 GLY 351 HA3 0.20 0.07 0.13 -0.51 4.01 3.90 2o1sA1 VAL 353 HA -0.04 -0.01 0.18 -0.75 4.13 3.51 2o1sA1 VAL 353 HB 0.03 -0.06 0.02 -0.04 2.12 2.07 2o1sA1 VAL 353 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 2o1sA1 VAL 353 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 2o1sA1 GLU 354 H 0.04 0.20 0.13 -0.55 8.60 8.42 2o1sA1 GLU 354 HA -0.02 0.03 0.37 -0.75 4.29 3.92 2o1sA1 GLU 354 HB2 0.02 -0.02 0.12 -0.04 2.09 2.16 2o1sA1 GLU 354 HB3 0.06 0.05 0.13 -0.04 1.99 2.19 2o1sA1 GLU 354 HG2 0.04 0.05 -0.23 -0.04 2.34 2.15 2o1sA1 GLU 354 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 2o1sA1 PHE 355 H 0.17 0.20 -0.16 -0.55 8.34 8.00 2o1sA1 PHE 355 HA 0.11 0.07 0.33 -0.75 4.62 4.38 2o1sA1 PHE 355 HB2 -0.03 0.06 0.02 -0.04 3.15 3.16 2o1sA1 PHE 355 HB3 -0.02 -0.01 -0.10 -0.04 3.06 2.88 2o1sA1 PHE 355 HD2 0.01 -0.08 -0.28 -0.04 7.28 6.88 2o1sA1 PHE 355 HE2 -0.01 0.07 -0.18 -0.04 7.38 7.23 2o1sA1 PHE 355 HZ 0.05 0.26 -0.23 -0.04 7.32 7.35 2o1sA1 SER 356 H -0.08 0.14 -0.33 -0.55 8.46 7.65 2o1sA1 SER 356 HA -0.54 0.13 0.21 -0.75 4.49 3.54 2o1sA1 SER 356 HB2 -1.12 -0.02 -0.02 -0.04 3.95 2.75 2o1sA1 SER 356 HB3 -1.18 -0.02 -0.01 -0.04 3.93 2.67 2o1sA1 ARG 357 H -0.18 0.35 -0.42 -0.55 8.46 7.65 2o1sA1 ARG 357 HA -0.17 0.06 0.53 -0.75 4.34 4.02 2o1sA1 ARG 357 HB2 -0.11 0.10 0.10 -0.04 1.90 1.95 2o1sA1 ARG 357 HB3 -0.12 -0.06 -0.01 -0.04 1.80 1.57 2o1sA1 ARG 357 HG2 -0.09 -0.05 -0.03 -0.04 1.67 1.46 2o1sA1 ARG 357 HG3 -0.12 0.08 -0.06 -0.04 1.67 1.53 2o1sA1 ARG 357 HD2 -0.06 -0.02 -0.16 -0.04 3.22 2.94 2o1sA1 ARG 357 HD3 -0.06 -0.03 -0.05 -0.04 3.22 3.04 2o1sA1 LYS 358 H -0.23 0.43 -0.05 -0.55 8.42 8.02 2o1sA1 LYS 358 HA -0.38 0.05 0.64 -0.75 4.32 3.88 2o1sA1 LYS 358 HB2 -0.30 0.07 0.07 -0.04 1.87 1.66 2o1sA1 LYS 358 HB3 -0.79 -0.02 0.05 -0.04 1.79 0.99 2o1sA1 LYS 358 HG2 -0.20 -0.06 -0.01 -0.04 1.46 1.15 2o1sA1 LYS 358 HG3 -0.12 0.12 0.05 -0.04 1.46 1.46 2o1sA1 LYS 358 HD2 0.02 0.02 -0.05 -0.04 1.69 1.65 2o1sA1 LYS 358 HD3 -0.12 -0.01 -0.01 -0.04 1.68 1.50 2o1sA1 LYS 358 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.86 2o1sA1 LYS 358 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2o1sA1 PHE 359 H -0.37 0.41 -0.29 -0.55 8.34 7.54 2o1sA1 PHE 359 HA -0.20 0.14 0.80 -0.75 4.62 4.61 2o1sA1 PHE 359 HB2 -1.00 0.08 0.05 -0.04 3.15 2.24 2o1sA1 PHE 359 HB3 -0.27 -0.02 0.09 -0.04 3.06 2.82 2o1sA1 PHE 359 HD2 -0.24 -0.00 -0.06 -0.04 7.28 6.94 2o1sA1 PHE 359 HE2 -0.05 -0.04 -0.09 -0.04 7.38 7.16 2o1sA1 PHE 359 HZ -0.05 -0.04 -0.10 -0.04 7.32 7.09 2o1sA1 PRO 360 HA -0.08 0.12 0.46 -0.51 4.44 4.43 2o1sA1 PRO 360 HB2 -0.08 -0.03 -0.02 -0.04 2.28 2.10 2o1sA1 PRO 360 HB3 -0.08 -0.03 0.12 -0.04 2.02 1.99 2o1sA1 PRO 360 HG2 -0.12 -0.04 0.03 -0.04 2.03 1.86 2o1sA1 PRO 360 HG3 -0.15 0.16 0.07 -0.04 2.03 2.08 2o1sA1 PRO 360 HD2 -0.14 0.03 -0.03 -0.04 3.68 3.50 2o1sA1 PRO 360 HD3 -0.26 0.16 -0.74 -0.04 3.65 2.77 2o1sA1 ASP 361 H -0.04 0.10 -0.44 -0.55 8.40 7.47 2o1sA1 ASP 361 HA -0.08 0.12 0.60 -0.75 4.63 4.52 2o1sA1 ASP 361 HB2 0.02 0.03 0.13 -0.04 2.71 2.85 2o1sA1 ASP 361 HB3 -0.01 -0.08 0.04 -0.04 2.70 2.61 2o1sA1 ARG 362 H 0.01 0.53 -0.26 -0.55 8.46 8.18 2o1sA1 ARG 362 HA 0.23 0.19 0.87 -0.75 4.34 4.88 2o1sA1 ARG 362 HB2 0.20 -0.04 0.01 -0.04 1.90 2.03 2o1sA1 ARG 362 HB3 0.24 0.27 0.29 -0.04 1.80 2.56 2o1sA1 ARG 362 HG2 0.15 -0.25 -0.20 -0.04 1.67 1.33 2o1sA1 ARG 362 HG3 0.06 -0.03 -0.03 -0.04 1.67 1.63 2o1sA1 ARG 362 HD2 0.14 0.28 -0.02 -0.04 3.22 3.58 2o1sA1 ARG 362 HD3 0.12 -0.03 -0.29 -0.04 3.22 2.97 2o1sA1 TYR 363 H -0.03 0.10 -0.11 -0.55 8.29 7.70 2o1sA1 TYR 363 HA 0.33 0.42 1.03 -0.75 4.56 5.58 2o1sA1 TYR 363 HB2 -0.01 0.02 -0.10 -0.04 3.06 2.93 2o1sA1 TYR 363 HB3 -0.12 0.02 0.14 -0.04 2.98 2.98 2o1sA1 TYR 363 HD2 0.21 0.09 -0.11 -0.04 7.15 7.30 2o1sA1 TYR 363 HE2 0.11 -0.05 -0.10 -0.04 6.85 6.78 2o1sA1 PHE 364 H -0.25 0.47 0.32 -0.55 8.34 8.33 2o1sA1 PHE 364 HA -0.26 0.11 0.88 -0.75 4.62 4.60 2o1sA1 PHE 364 HB2 0.00 0.02 0.09 -0.04 3.15 3.22 2o1sA1 PHE 364 HB3 -0.20 -0.11 -0.06 -0.04 3.06 2.64 2o1sA1 PHE 364 HD2 0.00 0.09 -0.22 -0.04 7.28 7.10 2o1sA1 PHE 364 HE2 0.10 0.02 -0.20 -0.04 7.38 7.26 2o1sA1 PHE 364 HZ 0.08 0.00 -0.12 -0.04 7.32 7.24 2o1sA1 ASP 365 H -0.20 0.28 0.12 -0.55 8.40 8.06 2o1sA1 ASP 365 HA -0.11 0.27 1.05 -0.75 4.63 5.09 2o1sA1 ASP 365 HB2 -0.03 0.07 0.05 -0.04 2.71 2.75 2o1sA1 ASP 365 HB3 -0.01 0.04 0.23 -0.04 2.70 2.92 2o1sA1 VAL 366 H -0.03 0.41 0.20 -0.55 8.24 8.27 2o1sA1 VAL 366 HA -0.03 0.19 0.63 -0.75 4.13 4.17 2o1sA1 VAL 366 HB 0.15 -0.03 0.10 -0.04 2.12 2.30 2o1sA1 VAL 366 HG13 -0.17 0.03 -0.14 -0.04 0.97 0.64 2o1sA1 VAL 366 HG23 0.01 0.02 -0.09 -0.04 0.95 0.84 2o1sA1 ALA 367 H -0.02 -0.02 -0.40 -0.55 8.40 7.42 2o1sA1 ALA 367 HA -0.02 0.01 0.22 -0.75 4.34 3.80 2o1sA1 ALA 367 HB3 -0.02 0.10 0.11 -0.04 1.41 1.56 2o1sA1 ILE 368 H -0.04 0.22 0.01 -0.55 8.25 7.89 2o1sA1 ILE 368 HA -0.10 0.15 0.36 -0.75 4.18 3.83 2o1sA1 ILE 368 HB -0.06 0.02 0.20 -0.04 1.89 2.01 2o1sA1 ILE 368 HG12 -0.12 0.08 -0.05 -0.04 1.49 1.36 2o1sA1 ILE 368 HG13 -0.06 0.01 0.03 -0.04 1.21 1.15 2o1sA1 ILE 368 HG23 -0.17 -0.02 0.07 -0.04 0.93 0.77 2o1sA1 ILE 368 HD13 -0.08 -0.00 -0.29 -0.04 0.88 0.47 2o1sA1 ALA 369 H -0.02 0.58 -0.26 -0.55 8.40 8.15 2o1sA1 ALA 369 HA 0.00 0.09 0.87 -0.75 4.34 4.55 2o1sA1 ALA 369 HB3 0.04 0.05 -0.04 -0.04 1.41 1.42 2o1sA1 GLU 370 H -0.01 0.21 -0.05 -0.55 8.60 8.20 2o1sA1 GLU 370 HA 0.04 0.10 0.30 -0.75 4.29 3.98 2o1sA1 GLU 370 HB2 0.03 -0.02 0.02 -0.04 2.09 2.07 2o1sA1 GLU 370 HB3 0.07 0.05 -0.10 -0.04 1.99 1.97 2o1sA1 GLU 370 HG2 0.07 0.16 -0.07 -0.04 2.34 2.46 2o1sA1 GLU 370 HG3 0.03 0.02 0.00 -0.04 2.34 2.35 2o1sA1 GLN 371 H 0.05 0.06 -0.26 -0.55 8.47 7.78 2o1sA1 GLN 371 HA 0.07 0.06 0.43 -0.75 4.36 4.17 2o1sA1 GLN 371 HB2 0.07 -0.05 0.09 -0.04 2.15 2.22 2o1sA1 GLN 371 HB3 0.06 0.05 0.03 -0.04 2.02 2.12 2o1sA1 GLN 371 HG2 0.05 0.15 0.11 -0.04 2.40 2.67 2o1sA1 GLN 371 HG3 0.04 -0.10 0.07 -0.04 2.39 2.36 2o1sA1 GLN 371 HE21 0.03 -0.02 0.05 -0.04 6.97 6.99 2o1sA1 GLN 371 HE22 0.04 0.35 0.17 -0.04 7.69 8.21 2o1sA1 HIS 372 H 0.14 0.10 -0.12 -0.55 8.41 7.98 2o1sA1 HIS 372 HA 0.05 0.06 0.39 -0.75 4.63 4.37 2o1sA1 HIS 372 HB2 -0.01 -0.02 0.08 -0.04 3.26 3.27 2o1sA1 HIS 372 HB3 -0.02 0.09 0.08 -0.04 3.20 3.30 2o1sA1 HIS 372 HD2 0.04 -0.01 0.00 -0.04 6.97 6.95 2o1sA1 HIS 372 HE1 -0.41 0.04 -0.06 -0.04 7.75 7.27 2o1sA1 ALA 373 H 0.03 0.42 -0.31 -0.55 8.40 8.00 2o1sA1 ALA 373 HA -0.09 0.05 0.29 -0.75 4.34 3.83 2o1sA1 ALA 373 HB3 0.04 0.03 -0.06 -0.04 1.41 1.38 2o1sA1 VAL 374 H 0.07 0.38 -0.20 -0.55 8.24 7.95 2o1sA1 VAL 374 HA 0.10 0.11 0.40 -0.75 4.13 3.99 2o1sA1 VAL 374 HB 0.12 0.02 0.10 -0.04 2.12 2.32 2o1sA1 VAL 374 HG13 0.25 0.01 -0.34 -0.04 0.97 0.85 2o1sA1 VAL 374 HG23 0.27 0.03 -0.02 -0.04 0.95 1.19 2o1sA1 THR 375 H 0.05 0.38 -0.05 -0.55 8.28 8.12 2o1sA1 THR 375 HA 0.04 0.13 0.43 -0.75 4.39 4.24 2o1sA1 THR 375 HB 0.09 0.02 0.04 -0.04 4.32 4.42 2o1sA1 THR 375 HG23 0.07 0.01 0.02 -0.04 1.22 1.27 2o1sA1 PHE 376 H -0.03 0.49 -0.39 -0.55 8.34 7.85 2o1sA1 PHE 376 HA -0.15 -0.00 0.45 -0.75 4.62 4.16 2o1sA1 PHE 376 HB2 -0.88 -0.03 0.06 -0.04 3.15 2.26 2o1sA1 PHE 376 HB3 -0.39 0.15 0.10 -0.04 3.06 2.88 2o1sA1 PHE 376 HD2 -0.18 0.00 -0.07 -0.04 7.28 6.99 2o1sA1 PHE 376 HE2 -0.62 0.03 -0.10 -0.04 7.38 6.65 2o1sA1 PHE 376 HZ -1.07 0.05 -0.10 -0.04 7.32 6.16 2o1sA1 ALA 377 H -0.06 0.32 -0.35 -0.55 8.40 7.75 2o1sA1 ALA 377 HA -0.34 0.04 0.35 -0.75 4.34 3.64 2o1sA1 ALA 377 HB3 -0.11 0.07 0.01 -0.04 1.41 1.33 2o1sA1 ALA 378 H -0.07 0.24 -0.34 -0.55 8.40 7.69 2o1sA1 ALA 378 HA -0.05 0.09 0.35 -0.75 4.34 3.97 2o1sA1 ALA 378 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 2o1sA1 GLY 379 H -0.13 0.41 -0.22 -0.55 8.43 7.94 2o1sA1 GLY 379 HA2 -0.07 -0.00 0.37 -0.51 4.01 3.80 2o1sA1 GLY 379 HA3 -0.12 0.01 0.29 -0.51 4.01 3.68 2o1sA1 LEU 380 H -0.40 0.48 -0.21 -0.55 8.37 7.70 2o1sA1 LEU 380 HA -0.19 -0.03 0.33 -0.75 4.35 3.70 2o1sA1 LEU 380 HB2 -0.34 0.12 0.09 -0.04 1.64 1.48 2o1sA1 LEU 380 HB3 -0.18 0.00 -0.13 -0.04 1.64 1.30 2o1sA1 LEU 380 HG -1.22 0.06 -0.01 -0.04 1.64 0.43 2o1sA1 LEU 380 HD13 -0.58 -0.01 -0.14 -0.04 0.93 0.15 2o1sA1 LEU 380 HD23 -0.43 -0.02 -0.06 -0.04 0.89 0.34 2o1sA1 ALA 381 H -0.13 0.62 -0.22 -0.55 8.40 8.13 2o1sA1 ALA 381 HA -0.04 0.35 0.39 -0.75 4.34 4.29 2o1sA1 ALA 381 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 2o1sA1 ILE 382 H -0.06 0.67 -0.10 -0.55 8.25 8.22 2o1sA1 ILE 382 HA -0.03 0.02 0.43 -0.75 4.18 3.84 2o1sA1 ILE 382 HB -0.04 0.10 0.22 -0.04 1.89 2.13 2o1sA1 ILE 382 HG12 -0.03 -0.03 0.05 -0.04 1.49 1.44 2o1sA1 ILE 382 HG13 -0.04 0.24 0.07 -0.04 1.21 1.44 2o1sA1 ILE 382 HG23 -0.02 -0.05 -0.09 -0.04 0.93 0.74 2o1sA1 ILE 382 HD13 -0.02 -0.05 -0.04 -0.04 0.88 0.73 2o1sA1 GLY 383 H -0.02 0.59 -0.19 -0.55 8.43 8.27 2o1sA1 GLY 383 HA2 0.03 -0.06 0.42 -0.51 4.01 3.89 2o1sA1 GLY 383 HA3 0.06 -0.07 0.35 -0.51 4.01 3.84 2o1sA1 GLY 384 H -0.01 0.53 -0.82 -0.55 8.43 7.58 2o1sA1 GLY 384 HA2 -0.08 0.02 0.34 -0.51 4.01 3.77 2o1sA1 GLY 384 HA3 -0.12 -0.04 0.59 -0.51 4.01 3.93 2o1sA1 TYR 385 H 0.16 0.43 -0.13 -0.55 8.29 8.20 2o1sA1 TYR 385 HA -0.03 0.08 0.81 -0.75 4.56 4.67 2o1sA1 TYR 385 HB2 -0.07 -0.03 -0.06 -0.04 3.06 2.86 2o1sA1 TYR 385 HB3 -0.02 0.10 0.08 -0.04 2.98 3.10 2o1sA1 TYR 385 HD2 -0.00 0.09 -0.04 -0.04 7.15 7.15 2o1sA1 TYR 385 HE2 0.02 0.03 0.00 -0.04 6.85 6.86 2o1sA1 LYS 386 H 0.14 0.71 0.19 -0.55 8.42 8.91 2o1sA1 LYS 386 HA -0.04 0.28 0.89 -0.75 4.32 4.70 2o1sA1 LYS 386 HB2 0.09 -0.12 -0.01 -0.04 1.87 1.79 2o1sA1 LYS 386 HB3 -0.23 0.08 0.06 -0.04 1.79 1.66 2o1sA1 LYS 386 HG2 -0.22 0.14 -0.09 -0.04 1.46 1.25 2o1sA1 LYS 386 HG3 -0.12 -0.06 -0.27 -0.04 1.46 0.96 2o1sA1 LYS 386 HD2 -0.19 -0.07 -0.05 -0.04 1.69 1.33 2o1sA1 LYS 386 HD3 -0.20 -0.15 -0.09 -0.04 1.68 1.20 2o1sA1 LYS 386 HE2 -0.72 -0.17 -0.04 -0.04 2.99 2.02 2o1sA1 LYS 386 HE3 -1.83 0.06 0.02 -0.04 2.99 1.20 2o1sA1 PRO 387 HA 0.04 0.09 0.60 -0.51 4.44 4.66 2o1sA1 PRO 387 HB2 -0.11 -0.10 -0.06 -0.04 2.28 1.97 2o1sA1 PRO 387 HB3 -0.14 -0.01 0.01 -0.04 2.02 1.84 2o1sA1 PRO 387 HG2 -0.10 -0.07 0.03 -0.04 2.03 1.86 2o1sA1 PRO 387 HG3 -0.11 0.28 0.02 -0.04 2.03 2.18 2o1sA1 PRO 387 HD2 -0.04 0.28 0.13 -0.04 3.68 4.01 2o1sA1 PRO 387 HD3 -0.02 0.11 -0.43 -0.04 3.65 3.27 2o1sA1 ILE 388 H 0.07 0.24 0.24 -0.55 8.25 8.25 2o1sA1 ILE 388 HA 0.03 0.35 1.01 -0.75 4.18 4.81 2o1sA1 ILE 388 HB 0.15 -0.01 0.23 -0.04 1.89 2.21 2o1sA1 ILE 388 HG12 0.31 0.04 -0.03 -0.04 1.49 1.76 2o1sA1 ILE 388 HG13 0.25 0.12 -0.34 -0.04 1.21 1.19 2o1sA1 ILE 388 HG23 0.38 -0.03 -0.17 -0.04 0.93 1.06 2o1sA1 ILE 388 HD13 0.30 -0.02 -0.03 -0.04 0.88 1.09 2o1sA1 VAL 389 H -0.18 0.67 0.27 -0.55 8.24 8.45 2o1sA1 VAL 389 HA 0.06 0.13 0.92 -0.75 4.13 4.48 2o1sA1 VAL 389 HB -0.20 0.01 0.11 -0.04 2.12 2.00 2o1sA1 VAL 389 HG13 0.17 -0.04 -0.30 -0.04 0.97 0.76 2o1sA1 VAL 389 HG23 -0.12 0.02 -0.15 -0.04 0.95 0.65 2o1sA1 ALA 390 H 0.15 0.86 0.38 -0.55 8.40 9.25 2o1sA1 ALA 390 HA 0.02 0.20 0.86 -0.75 4.34 4.67 2o1sA1 ALA 390 HB3 0.29 -0.01 0.15 -0.04 1.41 1.79 2o1sA1 ILE 391 H 0.09 0.57 0.23 -0.55 8.25 8.58 2o1sA1 ILE 391 HA 0.18 0.03 0.74 -0.75 4.18 4.38 2o1sA1 ILE 391 HB 0.16 0.07 -0.37 -0.04 1.89 1.71 2o1sA1 ILE 391 HG12 0.19 0.08 -0.18 -0.04 1.49 1.54 2o1sA1 ILE 391 HG13 0.16 -0.08 0.04 -0.04 1.21 1.30 2o1sA1 ILE 391 HG23 0.20 0.04 -0.20 -0.04 0.93 0.93 2o1sA1 ILE 391 HD13 0.14 0.01 -0.18 -0.04 0.88 0.80 2o1sA1 TYR 392 H 0.35 0.08 0.13 -0.55 8.29 8.30 2o1sA1 TYR 392 HA -0.06 0.24 0.53 -0.75 4.56 4.52 2o1sA1 TYR 392 HB2 -0.06 -0.12 0.13 -0.04 3.06 2.97 2o1sA1 TYR 392 HB3 -0.26 -0.01 0.04 -0.04 2.98 2.71 2o1sA1 TYR 392 HD2 -0.02 -0.04 -0.10 -0.04 7.15 6.94 2o1sA1 TYR 392 HE2 0.18 -0.02 -0.14 -0.04 6.85 6.82 2o1sA1 SER 393 H -0.08 0.64 0.16 -0.55 8.46 8.63 2o1sA1 SER 393 HA 0.05 0.10 0.34 -0.75 4.49 4.23 2o1sA1 SER 393 HB2 -0.11 0.12 0.08 -0.04 3.95 4.00 2o1sA1 SER 393 HB3 -0.09 0.14 0.22 -0.04 3.93 4.16 2o1sA1 THR 394 H -0.09 0.17 -0.18 -0.55 8.28 7.63 2o1sA1 THR 394 HA 0.11 0.09 0.39 -0.75 4.39 4.23 2o1sA1 THR 394 HB -0.06 0.19 -0.34 -0.04 4.32 4.07 2o1sA1 THR 394 HG23 -1.01 -0.04 -0.03 -0.04 1.22 0.10 2o1sA1 PHE 395 H -0.28 0.09 -0.22 -0.55 8.34 7.37 2o1sA1 PHE 395 HA -0.25 0.12 0.63 -0.75 4.62 4.36 2o1sA1 PHE 395 HB2 -0.06 0.02 0.09 -0.04 3.15 3.15 2o1sA1 PHE 395 HB3 -0.15 -0.03 0.12 -0.04 3.06 2.95 2o1sA1 PHE 395 HD2 -0.64 -0.01 0.03 -0.04 7.28 6.62 2o1sA1 PHE 395 HE2 -0.47 0.02 0.01 -0.04 7.38 6.90 2o1sA1 PHE 395 HZ -0.13 0.02 0.02 -0.04 7.32 7.18 2o1sA1 LEU 396 H 0.13 0.64 -0.22 -0.55 8.37 8.37 2o1sA1 LEU 396 HA 0.12 -0.00 0.30 -0.75 4.35 4.02 2o1sA1 LEU 396 HB2 0.14 0.06 -0.12 -0.04 1.64 1.68 2o1sA1 LEU 396 HB3 0.19 0.12 -0.02 -0.04 1.64 1.89 2o1sA1 LEU 396 HG 0.16 -0.04 -0.18 -0.04 1.64 1.54 2o1sA1 LEU 396 HD13 0.07 -0.02 -0.06 -0.04 0.93 0.88 2o1sA1 LEU 396 HD23 0.04 0.02 -0.12 -0.04 0.89 0.79 2o1sA1 GLN 397 H 0.08 0.25 -0.79 -0.55 8.47 7.46 2o1sA1 GLN 397 HA -0.40 0.05 0.34 -0.75 4.36 3.60 2o1sA1 GLN 397 HB2 0.12 0.17 0.10 -0.04 2.15 2.51 2o1sA1 GLN 397 HB3 -0.05 -0.05 0.01 -0.04 2.02 1.89 2o1sA1 GLN 397 HG2 -0.10 -0.07 0.02 -0.04 2.40 2.21 2o1sA1 GLN 397 HG3 0.13 0.09 0.06 -0.04 2.39 2.62 2o1sA1 GLN 397 HE21 0.35 0.04 0.06 -0.04 6.97 7.38 2o1sA1 GLN 397 HE22 0.36 -0.12 0.01 -0.04 7.69 7.90 2o1sA1 ARG 398 H 0.06 0.52 -0.30 -0.55 8.46 8.19 2o1sA1 ARG 398 HA 0.03 0.14 0.57 -0.75 4.34 4.32 2o1sA1 ARG 398 HB2 0.07 0.01 0.12 -0.04 1.90 2.06 2o1sA1 ARG 398 HB3 0.04 0.04 0.09 -0.04 1.80 1.93 2o1sA1 ARG 398 HG2 0.04 -0.09 0.09 -0.04 1.67 1.67 2o1sA1 ARG 398 HG3 0.04 0.05 0.13 -0.04 1.67 1.85 2o1sA1 ARG 398 HD2 0.00 -0.07 0.06 -0.04 3.22 3.17 2o1sA1 ARG 398 HD3 0.02 -0.02 0.06 -0.04 3.22 3.24 2o1sA1 ALA 399 H 0.05 0.50 -0.45 -0.55 8.40 7.95 2o1sA1 ALA 399 HA 0.06 0.12 0.84 -0.75 4.34 4.61 2o1sA1 ALA 399 HB3 0.09 0.00 -0.11 -0.04 1.41 1.35 2o1sA1 TYR 400 H 0.10 0.32 -0.31 -0.55 8.29 7.85 2o1sA1 TYR 400 HA -0.08 0.12 0.31 -0.75 4.56 4.16 2o1sA1 TYR 400 HB2 -0.20 0.18 0.14 -0.04 3.06 3.14 2o1sA1 TYR 400 HB3 -0.08 -0.07 0.07 -0.04 2.98 2.86 2o1sA1 TYR 400 HD2 -0.09 -0.03 -0.06 -0.04 7.15 6.93 2o1sA1 TYR 400 HE2 0.11 0.08 -0.15 -0.04 6.85 6.86 2o1sA1 ASP 401 H 0.07 0.14 -0.17 -0.55 8.40 7.89 2o1sA1 ASP 401 HA -0.10 0.10 0.39 -0.75 4.63 4.27 2o1sA1 ASP 401 HB2 0.02 0.03 0.07 -0.04 2.71 2.79 2o1sA1 ASP 401 HB3 0.01 0.00 -0.01 -0.04 2.70 2.66 2o1sA1 GLN 402 H 0.03 0.16 -0.33 -0.55 8.47 7.78 2o1sA1 GLN 402 HA 0.08 0.04 0.53 -0.75 4.36 4.26 2o1sA1 GLN 402 HB2 0.07 0.10 0.12 -0.04 2.15 2.41 2o1sA1 GLN 402 HB3 0.08 0.00 -0.04 -0.04 2.02 2.03 2o1sA1 GLN 402 HG2 0.07 0.19 0.08 -0.04 2.40 2.71 2o1sA1 GLN 402 HG3 0.07 0.01 -0.01 -0.04 2.39 2.42 2o1sA1 GLN 402 HE21 0.03 0.01 -0.01 -0.04 6.97 6.97 2o1sA1 GLN 402 HE22 0.04 0.06 -0.06 -0.04 7.69 7.68 2o1sA1 VAL 403 H -0.01 0.47 -0.11 -0.55 8.24 8.04 2o1sA1 VAL 403 HA 0.07 0.08 0.37 -0.75 4.13 3.89 2o1sA1 VAL 403 HB -0.14 0.10 0.15 -0.04 2.12 2.20 2o1sA1 VAL 403 HG13 -0.24 0.02 -0.18 -0.04 0.97 0.53 2o1sA1 VAL 403 HG23 -0.13 0.04 -0.05 -0.04 0.95 0.77 2o1sA1 LEU 404 H -0.18 0.48 -0.05 -0.55 8.37 8.08 2o1sA1 LEU 404 HA -0.09 0.16 0.53 -0.75 4.35 4.19 2o1sA1 LEU 404 HB2 -0.45 0.06 0.10 -0.04 1.64 1.31 2o1sA1 LEU 404 HB3 -0.20 -0.09 0.14 -0.04 1.64 1.45 2o1sA1 LEU 404 HG -0.12 0.07 0.02 -0.04 1.64 1.58 2o1sA1 LEU 404 HD13 -0.24 -0.00 -0.04 -0.04 0.93 0.60 2o1sA1 LEU 404 HD23 -0.03 -0.02 -0.19 -0.04 0.89 0.61 2o1sA1 HIS 405 H 0.05 0.49 0.06 -0.55 8.41 8.46 2o1sA1 HIS 405 HA -0.03 0.09 0.56 -0.75 4.63 4.49 2o1sA1 HIS 405 HB2 -0.04 -0.08 0.13 -0.04 3.26 3.23 2o1sA1 HIS 405 HB3 -0.02 0.19 0.19 -0.04 3.20 3.51 2o1sA1 HIS 405 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.92 2o1sA1 HIS 405 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 2o1sA1 ASP 406 H 0.09 0.24 -0.01 -0.55 8.40 8.17 2o1sA1 ASP 406 HA -0.04 0.16 0.78 -0.75 4.63 4.78 2o1sA1 ASP 406 HB2 0.08 0.14 0.13 -0.04 2.71 3.01 2o1sA1 ASP 406 HB3 0.05 -0.01 0.09 -0.04 2.70 2.79 2o1sA1 VAL 407 H 0.03 0.13 -0.29 -0.55 8.24 7.56 2o1sA1 VAL 407 HA 0.03 0.18 1.01 -0.75 4.13 4.60 2o1sA1 VAL 407 HB 0.14 0.18 0.24 -0.04 2.12 2.64 2o1sA1 VAL 407 HG13 0.19 0.01 -0.07 -0.04 0.97 1.06 2o1sA1 VAL 407 HG23 0.15 -0.03 -0.19 -0.04 0.95 0.84 2o1sA1 ALA 408 H 0.02 0.57 0.23 -0.55 8.40 8.67 2o1sA1 ALA 408 HA 0.03 0.12 0.47 -0.75 4.34 4.22 2o1sA1 ALA 408 HB3 -0.01 0.10 0.21 -0.04 1.41 1.67 2o1sA1 ILE 409 H -0.05 0.45 0.05 -0.55 8.25 8.15 2o1sA1 ILE 409 HA -0.03 0.03 0.39 -0.75 4.18 3.81 2o1sA1 ILE 409 HB -0.16 0.15 0.07 -0.04 1.89 1.91 2o1sA1 ILE 409 HG12 -0.04 -0.05 0.06 -0.04 1.49 1.42 2o1sA1 ILE 409 HG13 -0.06 0.34 0.19 -0.04 1.21 1.64 2o1sA1 ILE 409 HG23 -0.08 -0.03 -0.04 -0.04 0.93 0.73 2o1sA1 ILE 409 HD13 -0.12 -0.03 0.06 -0.04 0.88 0.75 2o1sA1 GLN 410 H -0.05 0.10 -0.68 -0.55 8.47 7.29 2o1sA1 GLN 410 HA -0.04 0.09 0.63 -0.75 4.36 4.29 2o1sA1 GLN 410 HB2 -0.03 0.11 -0.07 -0.04 2.15 2.12 2o1sA1 GLN 410 HB3 -0.03 -0.03 0.09 -0.04 2.02 2.01 2o1sA1 GLN 410 HG2 -0.07 -0.06 -0.10 -0.04 2.40 2.13 2o1sA1 GLN 410 HG3 -0.09 0.02 -0.13 -0.04 2.39 2.14 2o1sA1 GLN 410 HE21 -0.02 -0.13 0.05 -0.04 6.97 6.83 2o1sA1 GLN 410 HE22 -0.04 0.23 0.10 -0.04 7.69 7.93 2o1sA1 LYS 411 H -0.01 0.49 -0.37 -0.55 8.42 7.97 2o1sA1 LYS 411 HA 0.02 0.07 0.37 -0.75 4.32 4.03 2o1sA1 LYS 411 HB2 -0.02 0.06 0.07 -0.04 1.87 1.94 2o1sA1 LYS 411 HB3 -0.01 0.19 0.21 -0.04 1.79 2.14 2o1sA1 LYS 411 HG2 -0.01 -0.00 -0.32 -0.04 1.46 1.08 2o1sA1 LYS 411 HG3 -0.01 -0.13 -0.05 -0.04 1.46 1.23 2o1sA1 LYS 411 HD2 0.01 0.09 0.11 -0.04 1.69 1.86 2o1sA1 LYS 411 HD3 0.01 0.17 0.08 -0.04 1.68 1.90 2o1sA1 LYS 411 HE2 0.01 -0.09 -0.00 -0.04 2.99 2.87 2o1sA1 LYS 411 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 2o1sA1 LEU 412 H 0.01 0.29 -0.28 -0.55 8.37 7.84 2o1sA1 LEU 412 HA -0.02 0.16 0.44 -0.75 4.35 4.17 2o1sA1 LEU 412 HB2 0.01 -0.09 0.15 -0.04 1.64 1.67 2o1sA1 LEU 412 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.52 2o1sA1 LEU 412 HG -0.02 -0.01 -0.14 -0.04 1.64 1.44 2o1sA1 LEU 412 HD13 -0.02 0.02 0.11 -0.04 0.93 1.01 2o1sA1 LEU 412 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.75 2o1sA1 PRO 413 HA 0.05 0.34 0.06 -0.51 4.44 4.38 2o1sA1 PRO 413 HB2 -0.06 0.08 0.22 -0.04 2.28 2.49 2o1sA1 PRO 413 HB3 -0.09 -0.10 0.07 -0.04 2.02 1.85 2o1sA1 PRO 413 HG2 -0.07 0.01 0.09 -0.04 2.03 2.02 2o1sA1 PRO 413 HG3 -0.08 -0.00 0.13 -0.04 2.03 2.03 2o1sA1 PRO 413 HD2 -0.04 -0.02 0.15 -0.04 3.68 3.72 2o1sA1 PRO 413 HD3 -0.05 0.34 0.21 -0.04 3.65 4.10 2o1sA1 VAL 414 H 0.04 0.47 -0.02 -0.55 8.24 8.19 2o1sA1 VAL 414 HA -0.09 0.21 0.66 -0.75 4.13 4.15 2o1sA1 VAL 414 HB -0.03 -0.01 0.03 -0.04 2.12 2.07 2o1sA1 VAL 414 HG13 -0.75 -0.04 -0.29 -0.04 0.97 -0.16 2o1sA1 VAL 414 HG23 -0.08 -0.01 -0.25 -0.04 0.95 0.57 2o1sA1 LEU 415 H -0.09 0.58 0.31 -0.55 8.37 8.62 2o1sA1 LEU 415 HA 0.06 0.26 0.92 -0.75 4.35 4.85 2o1sA1 LEU 415 HB2 0.14 0.19 -0.05 -0.04 1.64 1.87 2o1sA1 LEU 415 HB3 0.14 -0.12 0.14 -0.04 1.64 1.76 2o1sA1 LEU 415 HG 0.13 -0.00 -0.26 -0.04 1.64 1.47 2o1sA1 LEU 415 HD13 0.29 -0.02 -0.09 -0.04 0.93 1.06 2o1sA1 LEU 415 HD23 0.08 -0.05 -0.31 -0.04 0.89 0.58 2o1sA1 PHE 416 H 0.24 0.75 0.40 -0.55 8.34 9.18 2o1sA1 PHE 416 HA 0.05 0.19 1.08 -0.75 4.62 5.19 2o1sA1 PHE 416 HB2 0.01 0.02 0.23 -0.04 3.15 3.37 2o1sA1 PHE 416 HB3 0.02 -0.10 -0.00 -0.04 3.06 2.93 2o1sA1 PHE 416 HD2 0.05 0.14 -0.05 -0.04 7.28 7.38 2o1sA1 PHE 416 HE2 0.05 -0.00 -0.09 -0.04 7.38 7.30 2o1sA1 PHE 416 HZ 0.03 -0.02 -0.09 -0.04 7.32 7.20 2o1sA1 ALA 417 H 0.04 0.54 0.20 -0.55 8.40 8.63 2o1sA1 ALA 417 HA -0.05 0.22 0.87 -0.75 4.34 4.62 2o1sA1 ALA 417 HB3 -0.43 -0.01 0.09 -0.04 1.41 1.02 2o1sA1 ILE 418 H -0.19 0.67 0.24 -0.55 8.25 8.42 2o1sA1 ILE 418 HA -0.14 0.42 0.87 -0.75 4.18 4.57 2o1sA1 ILE 418 HB -0.22 -0.08 0.20 -0.04 1.89 1.75 2o1sA1 ILE 418 HG12 0.04 0.02 -0.17 -0.04 1.49 1.33 2o1sA1 ILE 418 HG13 -0.00 0.13 -0.20 -0.04 1.21 1.10 2o1sA1 ILE 418 HG23 -0.10 -0.01 -0.12 -0.04 0.93 0.66 2o1sA1 ILE 418 HD13 -0.06 -0.01 -0.11 -0.04 0.88 0.66 2o1sA1 ASP 419 H -0.22 0.24 0.15 -0.55 8.40 8.03 2o1sA1 ASP 419 HA -0.82 0.20 0.59 -0.75 4.63 3.84 2o1sA1 ASP 419 HB2 -0.11 0.12 0.01 -0.04 2.71 2.69 2o1sA1 ASP 419 HB3 -0.37 -0.09 -0.08 -0.04 2.70 2.12 2o1sA1 ARG 420 H -0.29 0.16 0.04 -0.55 8.46 7.82 2o1sA1 ARG 420 HA -0.22 -0.04 0.35 -0.75 4.34 3.68 2o1sA1 ARG 420 HB2 -0.72 -0.04 -0.21 -0.04 1.90 0.89 2o1sA1 ARG 420 HB3 -0.24 0.01 0.30 -0.04 1.80 1.83 2o1sA1 ARG 420 HG2 -0.40 -0.04 0.04 -0.04 1.67 1.22 2o1sA1 ARG 420 HG3 -0.18 0.01 0.11 -0.04 1.67 1.57 2o1sA1 ARG 420 HD2 -0.33 -0.02 0.10 -0.04 3.22 2.94 2o1sA1 ARG 420 HD3 -1.29 -0.04 -0.10 -0.04 3.22 1.75 2o1sA1 ALA 421 H -0.25 0.65 -0.09 -0.55 8.40 8.17 2o1sA1 ALA 421 HA -0.17 -0.00 0.70 -0.75 4.34 4.11 2o1sA1 ALA 421 HB3 -0.21 -0.00 -0.18 -0.04 1.41 0.98 2o1sA1 GLY 422 H -0.15 0.61 0.34 -0.55 8.43 8.68 2o1sA1 GLY 422 HA2 -0.13 0.22 0.33 -0.51 4.01 3.91 2o1sA1 GLY 422 HA3 -0.11 0.10 0.68 -0.51 4.01 4.17 2o1sA1 ILE 423 H -0.08 0.18 0.14 -0.55 8.25 7.94 2o1sA1 ILE 423 HA -0.05 0.00 0.61 -0.75 4.18 3.99 2o1sA1 ILE 423 HB -0.03 0.03 0.05 -0.04 1.89 1.90 2o1sA1 ILE 423 HG12 -0.03 0.18 0.05 -0.04 1.49 1.65 2o1sA1 ILE 423 HG13 -0.03 -0.03 0.05 -0.04 1.21 1.16 2o1sA1 ILE 423 HG23 -0.07 0.02 0.04 -0.04 0.93 0.88 2o1sA1 ILE 423 HD13 -0.01 -0.08 -0.25 -0.04 0.88 0.49 2o1sA1 VAL 424 H -0.00 0.11 0.13 -0.55 8.24 7.93 2o1sA1 VAL 424 HA -0.02 0.21 0.76 -0.75 4.13 4.34 2o1sA1 VAL 424 HB 0.04 -0.06 0.10 -0.04 2.12 2.15 2o1sA1 VAL 424 HG13 -0.03 0.01 -0.00 -0.04 0.97 0.91 2o1sA1 VAL 424 HG23 0.09 -0.02 -0.24 -0.04 0.95 0.73 2o1sA1 GLY 425 H 0.00 0.10 -0.08 -0.55 8.43 7.90 2o1sA1 GLY 425 HA2 -0.01 0.21 0.16 -0.51 4.01 3.86 2o1sA1 GLY 425 HA3 -0.00 0.07 0.86 -0.51 4.01 4.43 2o1sA1 ALA 426 H -0.02 0.16 0.24 -0.55 8.40 8.23 2o1sA1 ALA 426 HA -0.07 0.02 0.45 -0.75 4.34 3.99 2o1sA1 ALA 426 HB3 -0.05 0.01 0.13 -0.04 1.41 1.47 2o1sA1 ASP 427 H -0.00 0.08 -0.31 -0.55 8.40 7.63 2o1sA1 ASP 427 HA -0.10 0.09 0.40 -0.75 4.63 4.26 2o1sA1 ASP 427 HB2 0.05 -0.02 -0.07 -0.04 2.71 2.63 2o1sA1 ASP 427 HB3 -0.32 -0.01 -0.01 -0.04 2.70 2.32 2o1sA1 GLY 428 H 0.01 0.41 -0.38 -0.55 8.43 7.91 2o1sA1 GLY 428 HA2 0.01 0.18 0.15 -0.51 4.01 3.83 2o1sA1 GLY 428 HA3 -0.02 0.02 0.34 -0.51 4.01 3.84 2o1sA1 GLN 429 H 0.06 0.13 0.12 -0.55 8.47 8.23 2o1sA1 GLN 429 HA 0.24 0.07 0.32 -0.75 4.36 4.23 2o1sA1 GLN 429 HB2 0.27 -0.04 0.10 -0.04 2.15 2.44 2o1sA1 GLN 429 HB3 0.27 0.01 -0.08 -0.04 2.02 2.18 2o1sA1 GLN 429 HG2 0.40 0.00 -0.08 -0.04 2.40 2.68 2o1sA1 GLN 429 HG3 0.30 0.01 -0.38 -0.04 2.39 2.28 2o1sA1 GLN 429 HE21 -0.24 -0.04 0.02 -0.04 6.97 6.67 2o1sA1 GLN 429 HE22 0.06 0.07 -0.08 -0.04 7.69 7.70 2o1sA1 THR 430 H 0.36 0.16 -0.16 -0.55 8.28 8.09 2o1sA1 THR 430 HA 0.10 0.09 0.39 -0.75 4.39 4.22 2o1sA1 THR 430 HB 0.17 -0.16 0.04 -0.04 4.32 4.33 2o1sA1 THR 430 HG23 0.33 0.05 -0.15 -0.04 1.22 1.40 2o1sA1 HIS 431 H 0.37 0.60 -0.39 -0.55 8.41 8.45 2o1sA1 HIS 431 HA 0.15 0.21 1.03 -0.75 4.63 5.26 2o1sA1 HIS 431 HB2 0.20 0.03 -0.16 -0.04 3.26 3.29 2o1sA1 HIS 431 HB3 0.12 -0.09 0.08 -0.04 3.20 3.26 2o1sA1 HIS 431 HD2 0.32 -0.09 0.00 -0.04 6.97 7.16 2o1sA1 HIS 431 HE1 -0.24 0.05 -0.01 -0.04 7.75 7.50 2o1sA1 GLN 432 H 0.18 0.31 -0.04 -0.55 8.47 8.38 2o1sA1 GLN 432 HA 0.03 -0.02 0.50 -0.75 4.36 4.12 2o1sA1 GLN 432 HB2 0.03 -0.02 0.11 -0.04 2.15 2.23 2o1sA1 GLN 432 HB3 -0.06 0.02 0.01 -0.04 2.02 1.96 2o1sA1 GLN 432 HG2 0.14 0.20 -0.08 -0.04 2.40 2.62 2o1sA1 GLN 432 HG3 0.11 -0.06 0.03 -0.04 2.39 2.42 2o1sA1 GLN 432 HE21 0.03 -0.01 -0.13 -0.04 6.97 6.82 2o1sA1 GLN 432 HE22 0.07 0.46 -0.22 -0.04 7.69 7.96 2o1sA1 GLY 433 H -0.07 0.56 0.24 -0.55 8.43 8.61 2o1sA1 GLY 433 HA2 -0.04 0.01 0.71 -0.51 4.01 4.18 2o1sA1 GLY 433 HA3 -0.11 0.22 0.64 -0.51 4.01 4.25 2o1sA1 ALA 434 H -0.26 0.46 -0.50 -0.55 8.40 7.56 2o1sA1 ALA 434 HA -0.35 0.21 0.74 -0.75 4.34 4.19 2o1sA1 ALA 434 HB3 -0.77 0.03 -0.01 -0.04 1.41 0.61 2o1sA1 PHE 435 H -0.09 0.09 -0.09 -0.55 8.34 7.69 2o1sA1 PHE 435 HA -0.09 0.25 1.16 -0.75 4.62 5.19 2o1sA1 PHE 435 HB2 0.26 0.07 -0.01 -0.04 3.15 3.43 2o1sA1 PHE 435 HB3 0.13 0.02 0.10 -0.04 3.06 3.26 2o1sA1 PHE 435 HD2 0.04 0.04 -0.03 -0.04 7.28 7.29 2o1sA1 PHE 435 HE2 0.06 0.06 -0.05 -0.04 7.38 7.40 2o1sA1 PHE 435 HZ -0.18 0.01 -0.10 -0.04 7.32 7.01 2o1sA1 ASP 436 H -0.19 0.10 -0.02 -0.55 8.40 7.75 2o1sA1 ASP 436 HA -2.01 0.09 0.33 -0.75 4.63 2.28 2o1sA1 ASP 436 HB2 -0.33 0.13 -0.00 -0.04 2.71 2.46 2o1sA1 ASP 436 HB3 -0.19 0.02 0.08 -0.04 2.70 2.57 2o1sA1 LEU 437 H -0.25 0.06 -0.34 -0.55 8.37 7.29 2o1sA1 LEU 437 HA -0.21 0.19 0.40 -0.75 4.35 3.98 2o1sA1 LEU 437 HB2 -0.18 -0.06 -0.07 -0.04 1.64 1.30 2o1sA1 LEU 437 HB3 -0.20 0.01 0.03 -0.04 1.64 1.44 2o1sA1 LEU 437 HG -0.18 -0.07 -0.08 -0.04 1.64 1.28 2o1sA1 LEU 437 HD13 -0.17 -0.00 -0.09 -0.04 0.93 0.64 2o1sA1 LEU 437 HD23 -0.16 0.04 -0.12 -0.04 0.89 0.61 2o1sA1 SER 438 H -0.22 0.28 -0.53 -0.55 8.46 7.44 2o1sA1 SER 438 HA -0.08 0.50 0.73 -0.75 4.49 4.89 2o1sA1 SER 438 HB2 0.04 -0.02 0.11 -0.04 3.95 4.04 2o1sA1 SER 438 HB3 0.00 0.03 -0.13 -0.04 3.93 3.80 2o1sA1 TYR 439 H -0.11 0.40 0.13 -0.55 8.29 8.16 2o1sA1 TYR 439 HA -0.02 0.10 0.32 -0.75 4.56 4.21 2o1sA1 TYR 439 HB2 -0.58 0.01 0.04 -0.04 3.06 2.50 2o1sA1 TYR 439 HB3 -0.23 -0.03 0.06 -0.04 2.98 2.74 2o1sA1 TYR 439 HD2 0.10 0.04 -0.29 -0.04 7.15 6.96 2o1sA1 TYR 439 HE2 0.07 -0.02 -0.17 -0.04 6.85 6.68 2o1sA1 LEU 440 H -0.24 0.21 -0.42 -0.55 8.37 7.37 2o1sA1 LEU 440 HA 0.20 0.09 0.50 -0.75 4.35 4.38 2o1sA1 LEU 440 HB2 -0.25 0.40 0.13 -0.04 1.64 1.89 2o1sA1 LEU 440 HB3 -0.08 0.06 -0.18 -0.04 1.64 1.40 2o1sA1 LEU 440 HG -0.07 0.12 -0.10 -0.04 1.64 1.55 2o1sA1 LEU 440 HD13 0.17 -0.03 -0.11 -0.04 0.93 0.92 2o1sA1 LEU 440 HD23 -0.15 -0.04 -0.09 -0.04 0.89 0.56 2o1sA1 ARG 441 H -0.04 0.14 -0.46 -0.55 8.46 7.55 2o1sA1 ARG 441 HA -0.02 0.08 0.27 -0.75 4.34 3.92 2o1sA1 ARG 441 HB2 -0.08 0.17 0.05 -0.04 1.90 1.99 2o1sA1 ARG 441 HB3 -0.03 0.07 0.02 -0.04 1.80 1.82 2o1sA1 ARG 441 HG2 -0.04 -0.05 -0.05 -0.04 1.67 1.49 2o1sA1 ARG 441 HG3 -0.05 -0.06 -0.04 -0.04 1.67 1.48 2o1sA1 ARG 441 HD2 -0.10 -0.05 -0.04 -0.04 3.22 2.98 2o1sA1 ARG 441 HD3 -0.13 -0.01 -0.08 -0.04 3.22 2.95 2o1sA1 CYS 442 H 0.06 0.20 -0.33 -0.55 8.50 7.88 2o1sA1 CYS 442 HA 0.02 0.09 0.46 -0.75 4.58 4.40 2o1sA1 CYS 442 HB2 0.05 -0.06 0.08 -0.04 2.97 2.99 2o1sA1 CYS 442 HB3 0.04 -0.01 0.02 -0.04 2.97 2.99 2o1sA1 ILE 443 H 0.04 0.32 -0.67 -0.55 8.25 7.39 2o1sA1 ILE 443 HA 0.00 0.04 0.60 -0.75 4.18 4.07 2o1sA1 ILE 443 HB 0.01 0.22 0.09 -0.04 1.89 2.16 2o1sA1 ILE 443 HG12 -0.07 -0.10 -0.05 -0.04 1.49 1.23 2o1sA1 ILE 443 HG13 0.10 0.03 -0.03 -0.04 1.21 1.26 2o1sA1 ILE 443 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.72 2o1sA1 ILE 443 HD13 -0.07 -0.04 -0.04 -0.04 0.88 0.68 2o1sA1 PRO 444 HA 0.02 0.01 0.40 -0.51 4.44 4.35 2o1sA1 PRO 444 HB2 0.01 0.03 0.00 -0.04 2.28 2.28 2o1sA1 PRO 444 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 2o1sA1 PRO 444 HG2 0.00 -0.04 0.08 -0.04 2.03 2.03 2o1sA1 PRO 444 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2o1sA1 PRO 444 HD2 -0.01 0.02 0.19 -0.04 3.68 3.85 2o1sA1 PRO 444 HD3 0.00 0.30 0.38 -0.04 3.65 4.29 2o1sA1 GLU 445 H 0.03 0.05 0.08 -0.55 8.60 8.22 2o1sA1 GLU 445 HA 0.06 -0.03 0.22 -0.75 4.29 3.78 2o1sA1 GLU 445 HB2 0.04 0.22 0.37 -0.04 2.09 2.68 2o1sA1 GLU 445 HB3 0.06 0.04 0.16 -0.04 1.99 2.21 2o1sA1 GLU 445 HG2 0.02 -0.08 -0.60 -0.04 2.34 1.63 2o1sA1 GLU 445 HG3 0.02 0.11 -0.04 -0.04 2.34 2.39 2o1sA1 VAL 447 HA 0.02 0.04 0.21 -0.75 4.13 3.65 2o1sA1 VAL 447 HB -0.11 -0.01 0.29 -0.04 2.12 2.25 2o1sA1 VAL 447 HG13 0.02 -0.03 -0.02 -0.04 0.97 0.90 2o1sA1 VAL 447 HG23 -0.33 0.02 -0.13 -0.04 0.95 0.46 2o1sA1 ILE 448 H 0.05 0.53 0.26 -0.55 8.25 8.53 2o1sA1 ILE 448 HA -0.04 0.27 0.93 -0.75 4.18 4.58 2o1sA1 ILE 448 HB -0.04 -0.16 0.09 -0.04 1.89 1.73 2o1sA1 ILE 448 HG12 -0.05 0.01 -0.22 -0.04 1.49 1.18 2o1sA1 ILE 448 HG13 -0.01 0.11 -0.34 -0.04 1.21 0.93 2o1sA1 ILE 448 HG23 -0.10 -0.02 -0.04 -0.04 0.93 0.73 2o1sA1 ILE 448 HD13 -0.06 0.02 -0.32 -0.04 0.88 0.48 2o1sA1 THR 450 HA -0.09 -0.01 0.38 -0.75 4.39 3.92 2o1sA1 THR 450 HB -0.03 -0.10 -0.11 -0.04 4.32 4.03 2o1sA1 THR 450 HG23 -0.07 -0.02 -0.18 -0.04 1.22 0.90 2o1sA1 PRO 451 HA -0.05 0.05 0.47 -0.51 4.44 4.40 2o1sA1 PRO 451 HB2 0.02 -0.06 -0.04 -0.04 2.28 2.15 2o1sA1 PRO 451 HB3 -0.04 0.16 -0.24 -0.04 2.02 1.85 2o1sA1 PRO 451 HG2 -0.10 -0.08 0.08 -0.04 2.03 1.89 2o1sA1 PRO 451 HG3 -0.01 0.01 -0.01 -0.04 2.03 1.98 2o1sA1 PRO 451 HD2 -0.06 0.36 0.33 -0.04 3.68 4.27 2o1sA1 PRO 451 HD3 -0.07 0.18 0.18 -0.04 3.65 3.90 2o1sA1 SER 452 H -0.01 0.10 0.19 -0.55 8.46 8.19 2o1sA1 SER 452 HA -0.02 0.19 0.34 -0.75 4.49 4.25 2o1sA1 SER 452 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.93 2o1sA1 SER 452 HB3 -0.03 0.11 0.05 -0.04 3.93 4.02 2o1sA1 ASP 453 H 0.05 0.13 0.09 -0.55 8.40 8.13 2o1sA1 ASP 453 HA 0.20 0.20 0.52 -0.75 4.63 4.79 2o1sA1 ASP 453 HB2 0.03 -0.23 0.24 -0.04 2.71 2.70 2o1sA1 ASP 453 HB3 0.04 0.25 -0.01 -0.04 2.70 2.94 2o1sA1 GLU 454 H -0.03 0.04 0.20 -0.55 8.60 8.26 2o1sA1 GLU 454 HA 0.04 0.17 0.38 -0.75 4.29 4.13 2o1sA1 GLU 454 HB2 -0.19 0.11 0.10 -0.04 2.09 2.07 2o1sA1 GLU 454 HB3 -0.38 -0.02 0.16 -0.04 1.99 1.70 2o1sA1 GLU 454 HG2 -0.07 0.08 -0.19 -0.04 2.34 2.12 2o1sA1 GLU 454 HG3 -0.11 0.13 -0.02 -0.04 2.34 2.30 2o1sA1 ASN 455 H -0.01 0.01 -0.21 -0.55 8.53 7.78 2o1sA1 ASN 455 HA -0.02 0.15 0.53 -0.75 4.76 4.66 2o1sA1 ASN 455 HB2 -0.01 0.08 -0.01 -0.04 2.88 2.90 2o1sA1 ASN 455 HB3 -0.01 -0.06 0.06 -0.04 2.79 2.75 2o1sA1 ASN 455 HD21 -0.00 0.05 -0.04 -0.04 7.03 6.99 2o1sA1 ASN 455 HD22 -0.00 -0.01 -0.09 -0.04 7.74 7.60 2o1sA1 GLU 456 H 0.00 -0.03 -0.10 -0.55 8.60 7.93 2o1sA1 GLU 456 HA -0.01 0.12 0.37 -0.75 4.29 4.01 2o1sA1 GLU 456 HB2 0.01 -0.12 0.20 -0.04 2.09 2.13 2o1sA1 GLU 456 HB3 -0.03 0.17 0.06 -0.04 1.99 2.15 2o1sA1 GLU 456 HG2 0.00 -0.09 0.06 -0.04 2.34 2.27 2o1sA1 GLU 456 HG3 -0.01 -0.07 0.09 -0.04 2.34 2.31 2o1sA1 CYS 457 H 0.02 0.19 -0.32 -0.55 8.50 7.84 2o1sA1 CYS 457 HA -0.06 0.10 0.36 -0.75 4.58 4.23 2o1sA1 CYS 457 HB2 0.13 -0.05 0.03 -0.04 2.97 3.03 2o1sA1 CYS 457 HB3 -0.02 0.08 0.10 -0.04 2.97 3.09 2o1sA1 ARG 458 H -0.07 0.29 -0.15 -0.55 8.46 7.98 2o1sA1 ARG 458 HA -0.30 0.01 0.37 -0.75 4.34 3.67 2o1sA1 ARG 458 HB2 -0.03 0.09 0.22 -0.04 1.90 2.14 2o1sA1 ARG 458 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.71 2o1sA1 ARG 458 HG2 0.05 0.00 0.04 -0.04 1.67 1.72 2o1sA1 ARG 458 HG3 -0.03 0.03 0.10 -0.04 1.67 1.73 2o1sA1 ARG 458 HD2 0.03 -0.06 0.00 -0.04 3.22 3.15 2o1sA1 ARG 458 HD3 -0.00 -0.06 0.02 -0.04 3.22 3.14 2o1sA1 GLN 459 H -0.04 0.49 -0.14 -0.55 8.47 8.23 2o1sA1 GLN 459 HA 0.06 -0.08 0.22 -0.75 4.36 3.80 2o1sA1 GLN 459 HB2 0.00 0.14 0.14 -0.04 2.15 2.39 2o1sA1 GLN 459 HB3 0.06 0.05 0.13 -0.04 2.02 2.21 2o1sA1 GLN 459 HG2 -0.01 0.21 0.01 -0.04 2.40 2.57 2o1sA1 GLN 459 HG3 0.01 -0.09 -0.07 -0.04 2.39 2.20 2o1sA1 GLN 459 HE21 -0.03 0.28 -0.48 -0.04 6.97 6.70 2o1sA1 GLN 459 HE22 -0.01 -0.13 -0.13 -0.04 7.69 7.37 2o1sA1 LEU 461 HA -0.33 -0.07 0.25 -0.75 4.35 3.45 2o1sA1 LEU 461 HB2 -1.26 0.09 0.12 -0.04 1.64 0.55 2o1sA1 LEU 461 HB3 -2.38 -0.05 -0.07 -0.04 1.64 -0.89 2o1sA1 LEU 461 HG -0.33 0.15 0.05 -0.04 1.64 1.47 2o1sA1 LEU 461 HD13 -0.31 -0.05 -0.10 -0.04 0.93 0.43 2o1sA1 LEU 461 HD23 -0.14 -0.02 -0.01 -0.04 0.89 0.68 2o1sA1 TYR 462 H -0.14 0.73 -0.78 -0.55 8.29 7.55 2o1sA1 TYR 462 HA 0.45 -0.01 0.34 -0.75 4.56 4.58 2o1sA1 TYR 462 HB2 0.21 0.02 0.01 -0.04 3.06 3.26 2o1sA1 TYR 462 HB3 0.11 0.19 0.10 -0.04 2.98 3.34 2o1sA1 TYR 462 HD2 0.35 0.04 -0.24 -0.04 7.15 7.26 2o1sA1 TYR 462 HE2 0.25 -0.09 -0.12 -0.04 6.85 6.85 2o1sA1 THR 463 H 0.19 0.77 0.38 -0.55 8.28 9.06 2o1sA1 THR 463 HA 0.14 -0.05 0.37 -0.75 4.39 4.10 2o1sA1 THR 463 HB 0.10 0.03 -0.01 -0.04 4.32 4.40 2o1sA1 THR 463 HG23 0.20 0.02 -0.09 -0.04 1.22 1.30 2o1sA1 GLY 464 H 0.04 0.13 -0.31 -0.55 8.43 7.75 2o1sA1 GLY 464 HA2 0.11 0.05 0.33 -0.51 4.01 3.99 2o1sA1 GLY 464 HA3 0.06 0.01 0.19 -0.51 4.01 3.77 2o1sA1 TYR 465 H 0.20 0.66 -0.17 -0.55 8.29 8.42 2o1sA1 TYR 465 HA 0.06 0.07 0.36 -0.75 4.56 4.29 2o1sA1 TYR 465 HB2 0.44 -0.02 0.05 -0.04 3.06 3.49 2o1sA1 TYR 465 HB3 -0.04 0.05 0.10 -0.04 2.98 3.05 2o1sA1 TYR 465 HD2 -0.40 0.00 -0.09 -0.04 7.15 6.63 2o1sA1 TYR 465 HE2 -0.07 0.04 -0.04 -0.04 6.85 6.75 2o1sA1 HIS 466 H 0.03 0.37 -0.30 -0.55 8.41 7.97 2o1sA1 HIS 466 HA -0.18 0.16 0.80 -0.75 4.63 4.66 2o1sA1 HIS 466 HB2 -0.13 0.03 0.06 -0.04 3.26 3.19 2o1sA1 HIS 466 HB3 -0.08 -0.12 0.13 -0.04 3.20 3.09 2o1sA1 HIS 466 HD2 -1.32 -0.01 -0.09 -0.04 6.97 5.50 2o1sA1 HIS 466 HE1 0.15 -0.04 -0.06 -0.04 7.75 7.76 2o1sA1 TYR 467 H 0.17 0.41 -0.32 -0.55 8.29 8.00 2o1sA1 TYR 467 HA 0.03 -0.09 0.66 -0.75 4.56 4.39 2o1sA1 TYR 467 HB2 0.07 -0.00 0.06 -0.04 3.06 3.15 2o1sA1 TYR 467 HB3 0.05 0.21 0.21 -0.04 2.98 3.41 2o1sA1 TYR 467 HD2 0.05 0.10 -0.07 -0.04 7.15 7.18 2o1sA1 TYR 467 HE2 0.03 0.07 -0.15 -0.04 6.85 6.76 2o1sA1 ASN 468 H -0.28 0.06 0.17 -0.55 8.53 7.93 2o1sA1 ASN 468 HA -0.19 0.40 0.99 -0.75 4.76 5.21 2o1sA1 ASN 468 HB2 -0.15 -0.10 0.08 -0.04 2.88 2.67 2o1sA1 ASN 468 HB3 -0.13 0.01 0.18 -0.04 2.79 2.82 2o1sA1 ASN 468 HD21 -0.06 -0.02 -0.03 -0.04 7.03 6.88 2o1sA1 ASN 468 HD22 -0.08 -0.11 0.03 -0.04 7.74 7.54 2o1sA1 ASP 469 H -1.08 0.06 -0.08 -0.55 8.40 6.74 2o1sA1 ASP 469 HA -0.19 0.12 0.67 -0.75 4.63 4.47 2o1sA1 ASP 469 HB2 -0.46 0.04 0.02 -0.04 2.71 2.27 2o1sA1 ASP 469 HB3 -0.10 -0.02 0.12 -0.04 2.70 2.66 2o1sA1 GLY 470 H -0.23 0.22 -0.26 -0.55 8.43 7.62 2o1sA1 GLY 470 HA2 0.03 0.16 -0.10 -0.51 4.01 3.59 2o1sA1 GLY 470 HA3 0.12 0.10 0.39 -0.51 4.01 4.11 2o1sA1 PRO 471 HA 0.19 0.16 0.68 -0.51 4.44 4.96 2o1sA1 PRO 471 HB2 0.31 -0.06 -0.06 -0.04 2.28 2.43 2o1sA1 PRO 471 HB3 0.25 -0.04 0.08 -0.04 2.02 2.27 2o1sA1 PRO 471 HG2 0.12 0.09 -0.15 -0.04 2.03 2.05 2o1sA1 PRO 471 HG3 0.10 -0.12 -0.05 -0.04 2.03 1.91 2o1sA1 PRO 471 HD2 0.11 0.17 0.19 -0.04 3.68 4.11 2o1sA1 PRO 471 HD3 0.09 0.08 -0.02 -0.04 3.65 3.76 2o1sA1 SER 472 H 0.23 0.49 0.38 -0.55 8.46 9.01 2o1sA1 SER 472 HA 0.08 0.44 0.98 -0.75 4.49 5.24 2o1sA1 SER 472 HB2 0.02 -0.11 0.09 -0.04 3.95 3.91 2o1sA1 SER 472 HB3 0.10 0.07 -0.06 -0.04 3.93 4.00 2o1sA1 ALA 473 H 0.03 0.67 0.42 -0.55 8.40 8.97 2o1sA1 ALA 473 HA 0.14 0.17 1.09 -0.75 4.34 4.99 2o1sA1 ALA 473 HB3 0.02 -0.04 -0.00 -0.04 1.41 1.35 2o1sA1 VAL 474 H 0.02 0.71 0.41 -0.55 8.24 8.83 2o1sA1 VAL 474 HA -0.07 0.19 0.96 -0.75 4.13 4.46 2o1sA1 VAL 474 HB 0.02 -0.08 0.22 -0.04 2.12 2.24 2o1sA1 VAL 474 HG13 0.02 0.02 -0.03 -0.04 0.97 0.93 2o1sA1 VAL 474 HG23 -0.07 0.04 -0.11 -0.04 0.95 0.76 2o1sA1 ARG 475 H -0.09 0.27 0.22 -0.55 8.46 8.32 2o1sA1 ARG 475 HA -0.36 0.31 1.24 -0.75 4.34 4.77 2o1sA1 ARG 475 HB2 -0.22 -0.04 0.09 -0.04 1.90 1.69 2o1sA1 ARG 475 HB3 -0.16 -0.02 -0.03 -0.04 1.80 1.55 2o1sA1 ARG 475 HG2 -0.13 0.08 0.04 -0.04 1.67 1.62 2o1sA1 ARG 475 HG3 -0.14 0.01 -0.03 -0.04 1.67 1.47 2o1sA1 ARG 475 HD2 -0.17 -0.07 -0.05 -0.04 3.22 2.89 2o1sA1 ARG 475 HD3 -0.16 -0.01 -0.10 -0.04 3.22 2.91 2o1sA1 TYR 476 H -0.74 0.68 0.37 -0.55 8.29 8.05 2o1sA1 TYR 476 HA -0.32 0.17 0.79 -0.75 4.56 4.45 2o1sA1 TYR 476 HB2 -0.61 0.00 0.02 -0.04 3.06 2.43 2o1sA1 TYR 476 HB3 -0.34 0.07 -0.07 -0.04 2.98 2.60 2o1sA1 TYR 476 HD2 -0.10 0.03 -0.31 -0.04 7.15 6.73 2o1sA1 TYR 476 HE2 -0.13 0.01 -0.15 -0.04 6.85 6.53 2o1sA1 PRO 477 HA -0.14 0.20 0.65 -0.51 4.44 4.64 2o1sA1 PRO 477 HB2 -0.06 0.13 0.06 -0.04 2.28 2.38 2o1sA1 PRO 477 HB3 -0.12 0.05 0.13 -0.04 2.02 2.05 2o1sA1 PRO 477 HG2 -0.17 0.00 -0.16 -0.04 2.03 1.66 2o1sA1 PRO 477 HG3 -0.16 0.04 0.02 -0.04 2.03 1.88 2o1sA1 PRO 477 HD2 -0.80 0.07 0.16 -0.04 3.68 3.07 2o1sA1 PRO 477 HD3 -0.28 0.12 0.18 -0.04 3.65 3.63 2o1sA1 ARG 478 H -0.06 0.25 0.20 -0.55 8.46 8.30 2o1sA1 ARG 478 HA 0.03 0.01 0.71 -0.75 4.34 4.33 2o1sA1 ARG 478 HB2 -0.08 -0.06 0.22 -0.04 1.90 1.93 2o1sA1 ARG 478 HB3 -0.02 0.07 0.26 -0.04 1.80 2.07 2o1sA1 ARG 478 HG2 0.03 -0.00 -0.06 -0.04 1.67 1.60 2o1sA1 ARG 478 HG3 0.03 0.00 0.14 -0.04 1.67 1.80 2o1sA1 ARG 478 HD2 0.02 -0.07 0.12 -0.04 3.22 3.24 2o1sA1 ARG 478 HD3 0.02 0.17 0.17 -0.04 3.22 3.54 2o1sA1 GLY 479 H 0.12 0.07 0.24 -0.55 8.43 8.32 2o1sA1 GLY 479 HA2 0.07 -0.01 0.34 -0.51 4.01 3.90 2o1sA1 GLY 479 HA3 0.09 0.28 0.87 -0.51 4.01 4.74 2o1sA1 ASN 480 H 0.06 0.12 0.14 -0.55 8.53 8.30 2o1sA1 ASN 480 HA -0.03 0.04 0.34 -0.75 4.76 4.34 2o1sA1 ASN 480 HB2 0.01 -0.03 0.08 -0.04 2.88 2.90 2o1sA1 ASN 480 HB3 -0.03 0.12 -0.06 -0.04 2.79 2.78 2o1sA1 ASN 480 HD21 0.01 -0.04 0.07 -0.04 7.03 7.03 2o1sA1 ASN 480 HD22 0.00 0.01 0.05 -0.04 7.74 7.76 2o1sA1 ALA 481 H -0.20 0.52 0.09 -0.55 8.40 8.27 2o1sA1 ALA 481 HA -0.41 0.08 0.48 -0.75 4.34 3.74 2o1sA1 ALA 481 HB3 -0.34 -0.05 0.16 -0.04 1.41 1.14 2o1sA1 VAL 482 H -0.05 -0.09 0.25 -0.55 8.24 7.80 2o1sA1 VAL 482 HA -0.00 0.25 0.65 -0.75 4.13 4.27 2o1sA1 VAL 482 HB 0.00 -0.18 0.16 -0.04 2.12 2.06 2o1sA1 VAL 482 HG13 0.00 0.02 -0.01 -0.04 0.97 0.94 2o1sA1 VAL 482 HG23 0.05 0.03 0.10 -0.04 0.95 1.08 2o1sA1 GLY 483 H -0.06 -0.13 0.05 -0.55 8.43 7.74 2o1sA1 GLY 483 HA2 -0.04 0.05 0.29 -0.51 4.01 3.80 2o1sA1 GLY 483 HA3 -0.02 0.23 0.77 -0.51 4.01 4.48 2o1sA1 VAL 484 H -0.03 -0.23 0.10 -0.55 8.24 7.53 2o1sA1 VAL 484 HA -0.01 0.17 0.48 -0.75 4.13 4.01 2o1sA1 VAL 484 HB -0.02 -0.18 0.04 -0.04 2.12 1.92 2o1sA1 VAL 484 HG13 -0.01 0.10 0.09 -0.04 0.97 1.11 2o1sA1 VAL 484 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.90 2o1sA1 GLU 485 H -0.01 0.12 0.14 -0.55 8.60 8.31 2o1sA1 GLU 485 HA -0.01 0.13 0.64 -0.75 4.29 4.29 2o1sA1 GLU 485 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.13 2o1sA1 GLU 485 HB3 -0.01 0.06 -0.11 -0.04 1.99 1.89 2o1sA1 GLU 485 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 2o1sA1 GLU 485 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 2o1sA1 LEU 486 H -0.01 0.17 0.14 -0.55 8.37 8.12 2o1sA1 LEU 486 HA -0.01 0.04 0.73 -0.75 4.35 4.36 2o1sA1 LEU 486 HB2 -0.01 -0.00 0.10 -0.04 1.64 1.69 2o1sA1 LEU 486 HB3 -0.00 0.10 -0.01 -0.04 1.64 1.68 2o1sA1 LEU 486 HG -0.02 0.01 -0.02 -0.04 1.64 1.56 2o1sA1 LEU 486 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 2o1sA1 LEU 486 HD23 -0.03 -0.00 -0.21 -0.04 0.89 0.61 2o1sA1 THR 487 H -0.01 0.13 0.13 -0.55 8.28 7.98 2o1sA1 THR 487 HA -0.01 0.18 0.81 -0.75 4.39 4.62 2o1sA1 THR 487 HB -0.01 0.07 0.05 -0.04 4.32 4.40 2o1sA1 THR 487 HG23 -0.00 -0.00 -0.14 -0.04 1.22 1.03 2o1sA1 PRO 488 HA -0.04 -0.02 0.41 -0.51 4.44 4.29 2o1sA1 PRO 488 HB2 -0.03 0.13 -0.04 -0.04 2.28 2.30 2o1sA1 PRO 488 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 2o1sA1 PRO 488 HG2 -0.01 0.05 0.05 -0.04 2.03 2.08 2o1sA1 PRO 488 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 2o1sA1 PRO 488 HD2 -0.01 0.05 0.19 -0.04 3.68 3.87 2o1sA1 PRO 488 HD3 -0.01 0.12 0.15 -0.04 3.65 3.87 2o1sA1 LEU 489 H -0.12 0.05 0.14 -0.55 8.37 7.89 2o1sA1 LEU 489 HA -0.17 0.02 0.34 -0.75 4.35 3.79 2o1sA1 LEU 489 HB2 -0.64 -0.02 0.07 -0.04 1.64 1.00 2o1sA1 LEU 489 HB3 -1.20 0.05 -0.06 -0.04 1.64 0.39 2o1sA1 LEU 489 HG -0.07 -0.07 0.07 -0.04 1.64 1.53 2o1sA1 LEU 489 HD13 0.20 0.01 -0.03 -0.04 0.93 1.07 2o1sA1 LEU 489 HD23 0.02 0.03 -0.14 -0.04 0.89 0.76 2o1sA1 GLU 490 H -0.05 0.23 0.14 -0.55 8.60 8.38 2o1sA1 GLU 490 HA 0.12 0.06 0.64 -0.75 4.29 4.35 2o1sA1 GLU 490 HB2 0.01 0.07 -0.22 -0.04 2.09 1.91 2o1sA1 GLU 490 HB3 0.04 -0.03 -0.01 -0.04 1.99 1.95 2o1sA1 GLU 490 HG2 0.09 0.20 -0.19 -0.04 2.34 2.39 2o1sA1 GLU 490 HG3 0.08 -0.05 0.04 -0.04 2.34 2.37 2o1sA1 LYS 491 H 0.33 0.10 0.06 -0.55 8.42 8.35 2o1sA1 LYS 491 HA 0.30 0.04 0.40 -0.75 4.32 4.31 2o1sA1 LYS 491 HB2 0.14 -0.05 0.04 -0.04 1.87 1.95 2o1sA1 LYS 491 HB3 0.15 0.10 -0.02 -0.04 1.79 1.99 2o1sA1 LYS 491 HG2 0.17 0.02 -0.07 -0.04 1.46 1.54 2o1sA1 LYS 491 HG3 0.21 -0.07 0.04 -0.04 1.46 1.60 2o1sA1 LYS 491 HD2 0.09 0.10 -0.04 -0.04 1.69 1.79 2o1sA1 LYS 491 HD3 -0.09 0.03 -0.02 -0.04 1.68 1.55 2o1sA1 LYS 491 HE2 0.03 -0.07 -0.00 -0.04 2.99 2.90 2o1sA1 LYS 491 HE3 0.07 -0.03 -0.03 -0.04 2.99 2.96 2o1sA1 LEU 492 H 0.19 0.12 0.20 -0.55 8.37 8.33 2o1sA1 LEU 492 HA 0.12 0.12 0.68 -0.75 4.35 4.51 2o1sA1 LEU 492 HB2 0.29 -0.01 0.04 -0.04 1.64 1.92 2o1sA1 LEU 492 HB3 0.21 0.07 0.04 -0.04 1.64 1.92 2o1sA1 LEU 492 HG 0.13 0.03 0.13 -0.04 1.64 1.89 2o1sA1 LEU 492 HD13 0.06 -0.01 0.01 -0.04 0.93 0.94 2o1sA1 LEU 492 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.89 2o1sA1 PRO 493 HA -0.00 -0.01 0.39 -0.51 4.44 4.31 2o1sA1 PRO 493 HB2 -0.04 0.00 -0.00 -0.04 2.28 2.20 2o1sA1 PRO 493 HB3 -0.03 0.01 0.03 -0.04 2.02 1.99 2o1sA1 PRO 493 HG2 0.01 -0.01 0.05 -0.04 2.03 2.05 2o1sA1 PRO 493 HG3 0.02 0.03 0.04 -0.04 2.03 2.09 2o1sA1 PRO 493 HD2 0.06 0.09 0.17 -0.04 3.68 3.96 2o1sA1 PRO 493 HD3 0.06 0.20 0.23 -0.04 3.65 4.10 2o1sA1 ILE 494 H -0.10 0.06 0.15 -0.55 8.25 7.81 2o1sA1 ILE 494 HA -0.89 0.08 0.43 -0.75 4.18 3.04 2o1sA1 ILE 494 HB -0.13 -0.07 0.11 -0.04 1.89 1.77 2o1sA1 ILE 494 HG12 0.01 -0.05 0.10 -0.04 1.49 1.50 2o1sA1 ILE 494 HG13 0.03 0.00 0.02 -0.04 1.21 1.23 2o1sA1 ILE 494 HG23 -0.24 0.02 -0.10 -0.04 0.93 0.57 2o1sA1 ILE 494 HD13 -0.02 0.04 -0.05 -0.04 0.88 0.81 2o1sA1 GLY 495 H -2.64 0.16 0.12 -0.55 8.43 5.53 2o1sA1 GLY 495 HA2 -0.38 0.24 0.22 -0.51 4.01 3.58 2o1sA1 GLY 495 HA3 -0.29 0.03 0.32 -0.51 4.01 3.56 2o1sA1 LYS 496 H -0.50 0.30 -0.10 -0.55 8.42 7.57 2o1sA1 LYS 496 HA -0.05 0.05 1.04 -0.75 4.32 4.60 2o1sA1 LYS 496 HB2 -0.07 0.15 -0.05 -0.04 1.87 1.85 2o1sA1 LYS 496 HB3 -0.02 0.05 -0.06 -0.04 1.79 1.72 2o1sA1 LYS 496 HG2 -0.12 0.12 -0.52 -0.04 1.46 0.90 2o1sA1 LYS 496 HG3 -0.05 -0.07 -0.13 -0.04 1.46 1.17 2o1sA1 LYS 496 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.61 2o1sA1 LYS 496 HD3 -0.05 0.12 0.05 -0.04 1.68 1.76 2o1sA1 LYS 496 HE2 -0.05 0.06 -0.08 -0.04 2.99 2.88 2o1sA1 LYS 496 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.83 2o1sA1 GLY 497 H 0.01 0.01 0.11 -0.55 8.43 8.02 2o1sA1 GLY 497 HA2 0.05 0.32 0.78 -0.51 4.01 4.66 2o1sA1 GLY 497 HA3 -0.00 -0.05 0.26 -0.51 4.01 3.70 2o1sA1 ILE 498 H -0.03 0.43 0.23 -0.55 8.25 8.33 2o1sA1 ILE 498 HA -0.01 0.07 0.72 -0.75 4.18 4.21 2o1sA1 ILE 498 HB 0.01 0.12 -0.14 -0.04 1.89 1.85 2o1sA1 ILE 498 HG12 -0.01 0.07 -0.34 -0.04 1.49 1.17 2o1sA1 ILE 498 HG13 0.00 -0.03 0.05 -0.04 1.21 1.19 2o1sA1 ILE 498 HG23 -0.00 0.00 0.03 -0.04 0.93 0.92 2o1sA1 ILE 498 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 2o1sA1 VAL 499 H -0.01 0.15 0.13 -0.55 8.24 7.96 2o1sA1 VAL 499 HA -0.03 0.06 0.73 -0.75 4.13 4.14 2o1sA1 VAL 499 HB -0.01 0.07 0.03 -0.04 2.12 2.17 2o1sA1 VAL 499 HG13 -0.01 0.01 0.01 -0.04 0.97 0.93 2o1sA1 VAL 499 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.84 2o1sA1 LYS 500 H -0.03 0.81 0.51 -0.55 8.42 9.16 2o1sA1 LYS 500 HA -0.01 0.16 0.87 -0.75 4.32 4.59 2o1sA1 LYS 500 HB2 -0.03 0.00 -0.03 -0.04 1.87 1.78 2o1sA1 LYS 500 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.70 2o1sA1 LYS 500 HG2 -0.02 0.09 -0.12 -0.04 1.46 1.36 2o1sA1 LYS 500 HG3 -0.02 -0.06 -0.06 -0.04 1.46 1.28 2o1sA1 LYS 500 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 2o1sA1 LYS 500 HD3 -0.01 0.11 -0.06 -0.04 1.68 1.68 2o1sA1 LYS 500 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2o1sA1 LYS 500 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.93 2o1sA1 ARG 501 H -0.01 0.37 0.26 -0.55 8.46 8.53 2o1sA1 ARG 501 HA 0.00 0.11 0.64 -0.75 4.34 4.34 2o1sA1 ARG 501 HB2 -0.00 0.06 -0.24 -0.04 1.90 1.67 2o1sA1 ARG 501 HB3 -0.00 -0.10 0.03 -0.04 1.80 1.69 2o1sA1 ARG 501 HG2 0.01 0.11 -0.31 -0.04 1.67 1.45 2o1sA1 ARG 501 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 2o1sA1 ARG 501 HD2 0.00 -0.07 -0.10 -0.04 3.22 3.01 2o1sA1 ARG 501 HD3 0.01 0.10 -0.21 -0.04 3.22 3.07 2o1sA1 ARG 502 H 0.01 0.20 0.10 -0.55 8.46 8.22 2o1sA1 ARG 502 HA 0.05 0.09 0.84 -0.75 4.34 4.57 2o1sA1 ARG 502 HB2 0.02 -0.02 0.17 -0.04 1.90 2.03 2o1sA1 ARG 502 HB3 0.03 0.09 0.04 -0.04 1.80 1.91 2o1sA1 ARG 502 HG2 0.01 -0.08 -0.13 -0.04 1.67 1.43 2o1sA1 ARG 502 HG3 0.01 -0.00 -0.01 -0.04 1.67 1.63 2o1sA1 ARG 502 HD2 0.03 0.05 -0.01 -0.04 3.22 3.25 2o1sA1 ARG 502 HD3 0.04 0.03 -0.09 -0.04 3.22 3.15 2o1sA1 GLY 503 H 0.11 0.05 -0.04 -0.55 8.43 8.00 2o1sA1 GLY 503 HA2 0.03 0.19 0.76 -0.51 4.01 4.47 2o1sA1 GLY 503 HA3 0.06 0.02 -0.23 -0.51 4.01 3.35 2o1sA1 GLU 504 H 0.05 0.65 0.48 -0.55 8.60 9.24 2o1sA1 GLU 504 HA -0.09 0.13 0.81 -0.75 4.29 4.39 2o1sA1 GLU 504 HB2 -0.03 -0.05 0.11 -0.04 2.09 2.07 2o1sA1 GLU 504 HB3 -0.02 0.04 -0.17 -0.04 1.99 1.80 2o1sA1 GLU 504 HG2 0.01 0.20 0.16 -0.04 2.34 2.67 2o1sA1 GLU 504 HG3 0.01 -0.02 -0.13 -0.04 2.34 2.16 2o1sA1 LYS 505 H -0.11 0.22 0.17 -0.55 8.42 8.16 2o1sA1 LYS 505 HA 0.01 -0.05 0.52 -0.75 4.32 4.04 2o1sA1 LYS 505 HB2 0.01 -0.05 -0.03 -0.04 1.87 1.76 2o1sA1 LYS 505 HB3 0.04 0.33 -0.02 -0.04 1.79 2.09 2o1sA1 LYS 505 HG2 0.06 0.04 -0.17 -0.04 1.46 1.36 2o1sA1 LYS 505 HG3 0.03 -0.06 0.09 -0.04 1.46 1.48 2o1sA1 LYS 505 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 2o1sA1 LYS 505 HD3 0.03 0.06 -0.01 -0.04 1.68 1.71 2o1sA1 LYS 505 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2o1sA1 LYS 505 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 2o1sA1 LEU 506 H 0.15 0.63 -0.31 -0.55 8.37 8.30 2o1sA1 LEU 506 HA 0.15 0.36 1.08 -0.75 4.35 5.19 2o1sA1 LEU 506 HB2 0.09 0.02 0.00 -0.04 1.64 1.72 2o1sA1 LEU 506 HB3 0.08 -0.08 -0.02 -0.04 1.64 1.58 2o1sA1 LEU 506 HG 0.09 -0.00 -0.16 -0.04 1.64 1.52 2o1sA1 LEU 506 HD13 0.18 0.04 -0.05 -0.04 0.93 1.06 2o1sA1 LEU 506 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.83 2o1sA1 ALA 507 H -0.00 0.59 0.27 -0.55 8.40 8.71 2o1sA1 ALA 507 HA -0.15 0.14 0.97 -0.75 4.34 4.55 2o1sA1 ALA 507 HB3 -0.68 0.01 -0.08 -0.04 1.41 0.62 2o1sA1 ILE 508 H -0.07 0.91 0.27 -0.55 8.25 8.82 2o1sA1 ILE 508 HA -0.06 0.20 0.94 -0.75 4.18 4.51 2o1sA1 ILE 508 HB -0.05 -0.05 0.16 -0.04 1.89 1.91 2o1sA1 ILE 508 HG12 -0.02 0.03 -0.16 -0.04 1.49 1.30 2o1sA1 ILE 508 HG13 -0.01 0.01 -0.20 -0.04 1.21 0.96 2o1sA1 ILE 508 HG23 -0.05 -0.02 -0.21 -0.04 0.93 0.61 2o1sA1 ILE 508 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.66 2o1sA1 LEU 509 H -0.08 0.92 0.42 -0.55 8.37 9.08 2o1sA1 LEU 509 HA -0.18 0.08 0.89 -0.75 4.35 4.39 2o1sA1 LEU 509 HB2 -0.09 -0.08 0.17 -0.04 1.64 1.59 2o1sA1 LEU 509 HB3 -0.27 0.02 -0.03 -0.04 1.64 1.33 2o1sA1 LEU 509 HG -0.07 0.03 -0.06 -0.04 1.64 1.50 2o1sA1 LEU 509 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 2o1sA1 LEU 509 HD23 -0.12 -0.01 -0.35 -0.04 0.89 0.37 2o1sA1 ASN 510 H -0.23 0.79 0.39 -0.55 8.53 8.93 2o1sA1 ASN 510 HA -0.13 0.11 1.03 -0.75 4.76 5.01 2o1sA1 ASN 510 HB2 -0.09 -0.09 -0.04 -0.04 2.88 2.62 2o1sA1 ASN 510 HB3 -0.13 0.10 0.18 -0.04 2.79 2.91 2o1sA1 ASN 510 HD21 -0.03 -0.10 -0.16 -0.04 7.03 6.70 2o1sA1 ASN 510 HD22 -0.04 -0.03 -0.09 -0.04 7.74 7.54 2o1sA1 PHE 511 H 0.05 0.68 0.32 -0.55 8.34 8.84 2o1sA1 PHE 511 HA -0.05 0.27 0.94 -0.75 4.62 5.03 2o1sA1 PHE 511 HB2 -0.07 -0.02 0.29 -0.04 3.15 3.31 2o1sA1 PHE 511 HB3 -0.07 -0.02 0.05 -0.04 3.06 2.97 2o1sA1 PHE 511 HD2 -0.05 0.05 -0.17 -0.04 7.28 7.07 2o1sA1 PHE 511 HE2 -0.02 0.12 -0.15 -0.04 7.38 7.29 2o1sA1 PHE 511 HZ -0.01 -0.00 -0.13 -0.04 7.32 7.14 2o1sA1 GLY 512 H -0.01 0.30 -0.01 -0.55 8.43 8.16 2o1sA1 GLY 512 HA2 -0.04 0.27 0.07 -0.51 4.01 3.80 2o1sA1 GLY 512 HA3 -0.02 0.07 0.91 -0.51 4.01 4.46 2o1sA1 THR 513 H -0.08 0.16 0.15 -0.55 8.28 7.95 2o1sA1 THR 513 HA -0.02 0.20 0.49 -0.75 4.39 4.31 2o1sA1 THR 513 HB -0.02 -0.02 0.18 -0.04 4.32 4.42 2o1sA1 THR 513 HG23 -0.23 0.05 -0.04 -0.04 1.22 0.96 2o1sA1 LEU 514 H -0.03 0.18 -0.73 -0.55 8.37 7.25 2o1sA1 LEU 514 HA -0.02 0.17 0.54 -0.75 4.35 4.29 2o1sA1 LEU 514 HB2 -0.03 0.01 -0.12 -0.04 1.64 1.46 2o1sA1 LEU 514 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.53 2o1sA1 LEU 514 HG -0.03 0.09 0.01 -0.04 1.64 1.67 2o1sA1 LEU 514 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.79 2o1sA1 LEU 514 HD23 -0.04 -0.02 -0.18 -0.04 0.89 0.61 2o1sA1 PRO 516 HA -0.00 -0.03 0.33 -0.51 4.44 4.23 2o1sA1 PRO 516 HB2 0.00 -0.01 -0.08 -0.04 2.28 2.15 2o1sA1 PRO 516 HB3 0.00 -0.00 0.04 -0.04 2.02 2.01 2o1sA1 PRO 516 HG2 0.02 0.06 0.06 -0.04 2.03 2.12 2o1sA1 PRO 516 HG3 0.01 -0.02 0.10 -0.04 2.03 2.08 2o1sA1 PRO 516 HD2 0.00 0.09 -0.07 -0.04 3.68 3.66 2o1sA1 PRO 516 HD3 0.00 0.11 0.15 -0.04 3.65 3.87 2o1sA1 GLU 517 H -0.01 0.39 -0.31 -0.55 8.60 8.13 2o1sA1 GLU 517 HA -0.01 0.02 0.61 -0.75 4.29 4.16 2o1sA1 GLU 517 HB2 -0.02 0.25 0.12 -0.04 2.09 2.40 2o1sA1 GLU 517 HB3 -0.01 -0.11 -0.06 -0.04 1.99 1.77 2o1sA1 GLU 517 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 2o1sA1 GLU 517 HG3 -0.01 0.17 0.14 -0.04 2.34 2.61 2o1sA1 ALA 518 H -0.02 0.52 0.12 -0.55 8.40 8.47 2o1sA1 ALA 518 HA -0.02 0.11 0.32 -0.75 4.34 3.99 2o1sA1 ALA 518 HB3 -0.03 0.03 -0.09 -0.04 1.41 1.27 2o1sA1 ALA 519 H -0.02 0.09 -0.56 -0.55 8.40 7.38 2o1sA1 ALA 519 HA -0.01 0.07 0.30 -0.75 4.34 3.93 2o1sA1 ALA 519 HB3 -0.01 0.06 -0.01 -0.04 1.41 1.41 2o1sA1 LYS 520 H -0.01 0.31 -0.30 -0.55 8.42 7.86 2o1sA1 LYS 520 HA -0.00 0.03 0.42 -0.75 4.32 4.02 2o1sA1 LYS 520 HB2 -0.00 0.15 0.22 -0.04 1.87 2.20 2o1sA1 LYS 520 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.73 2o1sA1 LYS 520 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 2o1sA1 LYS 520 HG3 -0.00 0.25 0.15 -0.04 1.46 1.82 2o1sA1 LYS 520 HD2 -0.00 -0.09 0.08 -0.04 1.69 1.64 2o1sA1 LYS 520 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.64 2o1sA1 LYS 520 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2o1sA1 LYS 520 HE3 -0.00 0.04 -0.03 -0.04 2.99 2.96 2o1sA1 VAL 521 H -0.01 0.42 -0.19 -0.55 8.24 7.91 2o1sA1 VAL 521 HA 0.00 0.05 0.40 -0.75 4.13 3.82 2o1sA1 VAL 521 HB -0.01 0.10 0.11 -0.04 2.12 2.28 2o1sA1 VAL 521 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.81 2o1sA1 VAL 521 HG23 -0.01 0.09 0.04 -0.04 0.95 1.03 2o1sA1 ALA 522 H -0.01 0.53 -0.16 -0.55 8.40 8.22 2o1sA1 ALA 522 HA 0.01 -0.00 0.30 -0.75 4.34 3.89 2o1sA1 ALA 522 HB3 -0.01 0.07 -0.07 -0.04 1.41 1.37 2o1sA1 GLU 523 H 0.00 0.51 -0.20 -0.55 8.60 8.37 2o1sA1 GLU 523 HA 0.01 0.04 0.42 -0.75 4.29 4.00 2o1sA1 GLU 523 HB2 0.00 0.10 0.13 -0.04 2.09 2.28 2o1sA1 GLU 523 HB3 0.00 0.06 0.08 -0.04 1.99 2.09 2o1sA1 GLU 523 HG2 0.00 -0.05 0.00 -0.04 2.34 2.25 2o1sA1 GLU 523 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.28 2o1sA1 SER 524 H 0.01 0.50 -0.23 -0.55 8.46 8.19 2o1sA1 SER 524 HA 0.01 0.00 0.49 -0.75 4.49 4.24 2o1sA1 SER 524 HB2 0.01 -0.06 0.10 -0.04 3.95 3.95 2o1sA1 SER 524 HB3 0.01 0.11 0.16 -0.04 3.93 4.16 2o1sA1 LEU 525 H 0.01 0.38 -0.27 -0.55 8.37 7.95 2o1sA1 LEU 525 HA 0.02 0.15 0.86 -0.75 4.35 4.63 2o1sA1 LEU 525 HB2 0.03 0.01 0.02 -0.04 1.64 1.66 2o1sA1 LEU 525 HB3 0.03 -0.04 0.12 -0.04 1.64 1.72 2o1sA1 LEU 525 HG 0.02 0.03 -0.10 -0.04 1.64 1.56 2o1sA1 LEU 525 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 2o1sA1 LEU 525 HD23 0.03 0.02 -0.07 -0.04 0.89 0.82 2o1sA1 ASN 526 H 0.01 0.20 -0.32 -0.55 8.53 7.88 2o1sA1 ASN 526 HA 0.02 0.03 0.36 -0.75 4.76 4.42 2o1sA1 ASN 526 HB2 0.01 -0.01 -0.02 -0.04 2.88 2.82 2o1sA1 ASN 526 HB3 0.02 0.09 -0.03 -0.04 2.79 2.83 2o1sA1 ASN 526 HD21 0.01 -0.03 0.03 -0.04 7.03 6.99 2o1sA1 ASN 526 HD22 0.01 0.01 0.07 -0.04 7.74 7.80 2o1sA1 ALA 527 H 0.02 0.32 -0.08 -0.55 8.40 8.12 2o1sA1 ALA 527 HA 0.07 0.08 0.90 -0.75 4.34 4.64 2o1sA1 ALA 527 HB3 0.04 0.01 -0.06 -0.04 1.41 1.36 2o1sA1 THR 528 H 0.10 0.77 0.39 -0.55 8.28 9.00 2o1sA1 THR 528 HA 0.05 0.10 0.49 -0.75 4.39 4.28 2o1sA1 THR 528 HB -0.09 0.00 0.14 -0.04 4.32 4.33 2o1sA1 THR 528 HG23 -0.02 0.06 -0.05 -0.04 1.22 1.16 2o1sA1 LEU 529 H -0.01 0.48 0.33 -0.55 8.37 8.63 2o1sA1 LEU 529 HA -0.05 0.30 1.05 -0.75 4.35 4.89 2o1sA1 LEU 529 HB2 -0.02 0.05 -0.12 -0.04 1.64 1.51 2o1sA1 LEU 529 HB3 -0.02 -0.10 0.06 -0.04 1.64 1.54 2o1sA1 LEU 529 HG -0.05 -0.00 -0.32 -0.04 1.64 1.23 2o1sA1 LEU 529 HD13 -0.05 0.05 -0.12 -0.04 0.93 0.77 2o1sA1 LEU 529 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.67 2o1sA1 VAL 530 H -0.09 0.77 0.38 -0.55 8.24 8.75 2o1sA1 VAL 530 HA -0.06 0.09 1.11 -0.75 4.13 4.51 2o1sA1 VAL 530 HB -0.13 0.02 0.06 -0.04 2.12 2.03 2o1sA1 VAL 530 HG13 -0.10 -0.01 -0.22 -0.04 0.97 0.60 2o1sA1 VAL 530 HG23 -0.08 -0.00 -0.27 -0.04 0.95 0.56 2o1sA1 ASP 531 H -0.07 0.72 0.29 -0.55 8.40 8.80 2o1sA1 ASP 531 HA -0.13 0.19 0.76 -0.75 4.63 4.70 2o1sA1 ASP 531 HB2 -0.05 -0.07 0.05 -0.04 2.71 2.60 2o1sA1 ASP 531 HB3 -0.04 0.02 0.16 -0.04 2.70 2.79 2o1sA1 ARG 533 HA -0.06 -0.01 0.26 -0.75 4.34 3.78 2o1sA1 ARG 533 HB2 0.22 0.06 0.27 -0.04 1.90 2.41 2o1sA1 ARG 533 HB3 0.02 0.01 -0.07 -0.04 1.80 1.72 2o1sA1 ARG 533 HG2 -0.01 -0.11 -0.05 -0.04 1.67 1.45 2o1sA1 ARG 533 HG3 0.01 0.01 -0.29 -0.04 1.67 1.36 2o1sA1 ARG 533 HD2 0.10 0.11 0.08 -0.04 3.22 3.47 2o1sA1 ARG 533 HD3 0.15 0.04 0.02 -0.04 3.22 3.39 2o1sA1 PHE 534 H 0.32 0.09 0.01 -0.55 8.34 8.21 2o1sA1 PHE 534 HA 0.04 0.36 1.07 -0.75 4.62 5.33 2o1sA1 PHE 534 HB2 0.03 -0.11 -0.02 -0.04 3.15 3.01 2o1sA1 PHE 534 HB3 0.01 0.08 -0.22 -0.04 3.06 2.88 2o1sA1 PHE 534 HD2 -0.03 0.12 -0.09 -0.04 7.28 7.25 2o1sA1 PHE 534 HE2 -0.06 0.07 -0.07 -0.04 7.38 7.28 2o1sA1 PHE 534 HZ -0.02 0.05 -0.19 -0.04 7.32 7.13 2o1sA1 VAL 535 H 0.05 0.75 0.29 -0.55 8.24 8.79 2o1sA1 VAL 535 HA -0.02 0.04 0.62 -0.75 4.13 4.02 2o1sA1 VAL 535 HB -0.08 0.05 0.06 -0.04 2.12 2.12 2o1sA1 VAL 535 HG13 -0.21 -0.02 -0.07 -0.04 0.97 0.62 2o1sA1 VAL 535 HG23 -0.23 -0.02 -0.10 -0.04 0.95 0.56 2o1sA1 LYS 536 H 0.11 0.35 0.00 -0.55 8.42 8.33 2o1sA1 LYS 536 HA 0.05 -0.10 0.36 -0.75 4.32 3.88 2o1sA1 LYS 536 HB2 -0.01 0.10 -0.22 -0.04 1.87 1.70 2o1sA1 LYS 536 HB3 0.01 -0.04 0.00 -0.04 1.79 1.72 2o1sA1 LYS 536 HG2 0.02 0.04 -0.15 -0.04 1.46 1.33 2o1sA1 LYS 536 HG3 0.01 -0.09 0.08 -0.04 1.46 1.42 2o1sA1 LYS 536 HD2 -0.00 0.07 0.04 -0.04 1.69 1.76 2o1sA1 LYS 536 HD3 0.01 0.07 -0.04 -0.04 1.68 1.68 2o1sA1 LYS 536 HE2 0.02 -0.10 -0.03 -0.04 2.99 2.84 2o1sA1 LYS 536 HE3 0.01 -0.13 -0.01 -0.04 2.99 2.82 2o1sA1 PRO 537 HA 0.03 0.07 0.35 -0.51 4.44 4.38 2o1sA1 PRO 537 HB2 -0.01 0.07 -0.01 -0.04 2.28 2.29 2o1sA1 PRO 537 HB3 0.00 0.04 0.06 -0.04 2.02 2.09 2o1sA1 PRO 537 HG2 -0.12 -0.02 -0.09 -0.04 2.03 1.76 2o1sA1 PRO 537 HG3 -0.06 0.05 -0.04 -0.04 2.03 1.93 2o1sA1 PRO 537 HD2 -0.02 0.02 0.30 -0.04 3.68 3.94 2o1sA1 PRO 537 HD3 -0.01 0.18 0.12 -0.04 3.65 3.90 2o1sA1 LEU 538 H 0.04 0.12 0.06 -0.55 8.37 8.04 2o1sA1 LEU 538 HA 0.12 0.22 0.34 -0.75 4.35 4.28 2o1sA1 LEU 538 HB2 0.06 -0.05 0.01 -0.04 1.64 1.62 2o1sA1 LEU 538 HB3 0.09 -0.04 -0.17 -0.04 1.64 1.48 2o1sA1 LEU 538 HG 0.04 0.17 -0.01 -0.04 1.64 1.79 2o1sA1 LEU 538 HD13 0.04 -0.03 -0.20 -0.04 0.93 0.70 2o1sA1 LEU 538 HD23 0.16 0.01 -0.05 -0.04 0.89 0.97 2o1sA1 ASP 539 H 0.08 0.18 -0.02 -0.55 8.40 8.10 2o1sA1 ASP 539 HA -0.01 0.33 0.61 -0.75 4.63 4.80 2o1sA1 ASP 539 HB2 0.02 0.08 0.00 -0.04 2.71 2.77 2o1sA1 ASP 539 HB3 0.02 -0.04 0.17 -0.04 2.70 2.80 2o1sA1 GLU 540 H 0.02 0.61 0.01 -0.55 8.60 8.69 2o1sA1 GLU 540 HA 0.04 0.06 0.27 -0.75 4.29 3.90 2o1sA1 GLU 540 HB2 0.04 -0.02 0.12 -0.04 2.09 2.19 2o1sA1 GLU 540 HB3 0.06 0.03 -0.05 -0.04 1.99 1.99 2o1sA1 GLU 540 HG2 0.09 -0.00 -0.02 -0.04 2.34 2.36 2o1sA1 GLU 540 HG3 0.05 0.14 0.01 -0.04 2.34 2.51 2o1sA1 ALA 541 H -0.01 0.15 -0.10 -0.55 8.40 7.89 2o1sA1 ALA 541 HA -0.06 0.08 0.33 -0.75 4.34 3.94 2o1sA1 ALA 541 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 2o1sA1 LEU 542 H -0.01 0.12 -0.33 -0.55 8.37 7.60 2o1sA1 LEU 542 HA -0.01 0.01 0.35 -0.75 4.35 3.94 2o1sA1 LEU 542 HB2 -0.01 -0.06 0.05 -0.04 1.64 1.58 2o1sA1 LEU 542 HB3 -0.01 0.17 0.04 -0.04 1.64 1.79 2o1sA1 LEU 542 HG -0.02 -0.06 -0.12 -0.04 1.64 1.39 2o1sA1 LEU 542 HD13 -0.04 0.01 -0.24 -0.04 0.93 0.61 2o1sA1 LEU 542 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 2o1sA1 ILE 543 H -0.00 0.38 -0.19 -0.55 8.25 7.89 2o1sA1 ILE 543 HA -0.01 -0.01 0.33 -0.75 4.18 3.74 2o1sA1 ILE 543 HB 0.03 0.08 0.12 -0.04 1.89 2.07 2o1sA1 ILE 543 HG12 0.04 -0.05 -0.07 -0.04 1.49 1.37 2o1sA1 ILE 543 HG13 0.03 0.12 -0.09 -0.04 1.21 1.23 2o1sA1 ILE 543 HG23 0.04 0.01 -0.16 -0.04 0.93 0.77 2o1sA1 ILE 543 HD13 0.09 -0.02 -0.13 -0.04 0.88 0.78 2o1sA1 LEU 544 H -0.03 0.55 -0.06 -0.55 8.37 8.28 2o1sA1 LEU 544 HA -0.02 0.04 0.32 -0.75 4.35 3.94 2o1sA1 LEU 544 HB2 -0.10 0.06 0.10 -0.04 1.64 1.66 2o1sA1 LEU 544 HB3 -0.08 -0.06 -0.09 -0.04 1.64 1.37 2o1sA1 LEU 544 HG -0.19 -0.01 -0.03 -0.04 1.64 1.37 2o1sA1 LEU 544 HD13 -0.03 0.02 -0.11 -0.04 0.93 0.78 2o1sA1 LEU 544 HD23 -0.69 -0.02 -0.12 -0.04 0.89 0.02 2o1sA1 GLU 545 H -0.02 0.41 -0.43 -0.55 8.60 8.02 2o1sA1 GLU 545 HA 0.01 -0.02 0.24 -0.75 4.29 3.76 2o1sA1 GLU 545 HB2 -0.01 -0.00 0.04 -0.04 2.09 2.08 2o1sA1 GLU 545 HB3 -0.00 0.16 0.14 -0.04 1.99 2.24 2o1sA1 GLU 545 HG2 0.03 -0.01 0.06 -0.04 2.34 2.38 2o1sA1 GLU 545 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 2o1sA1 ALA 547 HA 0.06 -0.09 0.21 -0.75 4.34 3.77 2o1sA1 ALA 547 HB3 0.04 0.00 0.02 -0.04 1.41 1.43 2o1sA1 ALA 548 H 0.04 0.52 -0.98 -0.55 8.40 7.43 2o1sA1 ALA 548 HA 0.03 0.05 0.49 -0.75 4.34 4.16 2o1sA1 ALA 548 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 2o1sA1 SER 549 H 0.14 0.32 0.19 -0.55 8.46 8.56 2o1sA1 SER 549 HA -0.01 0.15 0.90 -0.75 4.49 4.78 2o1sA1 SER 549 HB2 -0.06 -0.12 0.13 -0.04 3.95 3.86 2o1sA1 SER 549 HB3 0.03 -0.04 0.02 -0.04 3.93 3.89 2o1sA1 HIS 550 H 0.17 0.43 -0.29 -0.55 8.41 8.17 2o1sA1 HIS 550 HA 0.02 0.01 0.71 -0.75 4.63 4.61 2o1sA1 HIS 550 HB2 0.03 0.09 -0.21 -0.04 3.26 3.13 2o1sA1 HIS 550 HB3 0.03 0.07 -0.21 -0.04 3.20 3.05 2o1sA1 HIS 550 HD2 0.02 -0.09 -0.78 -0.04 6.97 6.08 2o1sA1 HIS 550 HE1 0.00 -0.02 -0.18 -0.04 7.75 7.50 2o1sA1 GLU 551 H 0.10 0.26 0.27 -0.55 8.60 8.68 2o1sA1 GLU 551 HA 0.05 0.11 0.60 -0.75 4.29 4.30 2o1sA1 GLU 551 HB2 0.05 0.10 0.24 -0.04 2.09 2.44 2o1sA1 GLU 551 HB3 0.02 -0.02 0.09 -0.04 1.99 2.05 2o1sA1 GLU 551 HG2 0.01 0.01 0.06 -0.04 2.34 2.37 2o1sA1 GLU 551 HG3 0.01 -0.08 0.10 -0.04 2.34 2.34 2o1sA1 ALA 552 H 0.15 0.32 0.20 -0.55 8.40 8.52 2o1sA1 ALA 552 HA 0.17 0.26 0.69 -0.75 4.34 4.71 2o1sA1 ALA 552 HB3 0.30 -0.00 -0.03 -0.04 1.41 1.63 2o1sA1 LEU 553 H 0.17 0.69 0.34 -0.55 8.37 9.03 2o1sA1 LEU 553 HA 0.01 0.20 0.99 -0.75 4.35 4.79 2o1sA1 LEU 553 HB2 0.05 0.07 0.08 -0.04 1.64 1.81 2o1sA1 LEU 553 HB3 -0.00 -0.09 -0.01 -0.04 1.64 1.50 2o1sA1 LEU 553 HG -0.05 -0.04 -0.02 -0.04 1.64 1.49 2o1sA1 LEU 553 HD13 0.02 0.06 -0.25 -0.04 0.93 0.72 2o1sA1 LEU 553 HD23 0.02 0.04 -0.05 -0.04 0.89 0.86 2o1sA1 VAL 554 H -0.05 0.56 0.39 -0.55 8.24 8.59 2o1sA1 VAL 554 HA -0.19 0.14 0.95 -0.75 4.13 4.27 2o1sA1 VAL 554 HB -0.06 -0.10 0.08 -0.04 2.12 2.00 2o1sA1 VAL 554 HG13 -0.13 0.01 -0.12 -0.04 0.97 0.68 2o1sA1 VAL 554 HG23 -0.04 -0.00 -0.25 -0.04 0.95 0.61 2o1sA1 THR 555 H -0.11 0.61 0.29 -0.55 8.28 8.51 2o1sA1 THR 555 HA 0.01 0.33 1.13 -0.75 4.39 5.11 2o1sA1 THR 555 HB 0.22 0.00 0.03 -0.04 4.32 4.52 2o1sA1 THR 555 HG23 0.08 0.01 -0.10 -0.04 1.22 1.17 2o1sA1 VAL 556 H 0.06 0.67 0.39 -0.55 8.24 8.80 2o1sA1 VAL 556 HA -0.02 0.29 1.07 -0.75 4.13 4.73 2o1sA1 VAL 556 HB -0.03 -0.05 0.07 -0.04 2.12 2.07 2o1sA1 VAL 556 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.70 2o1sA1 VAL 556 HG23 -0.05 0.00 -0.23 -0.04 0.95 0.63 2o1sA1 GLU 557 H -0.02 0.59 0.32 -0.55 8.60 8.94 2o1sA1 GLU 557 HA 0.03 0.34 0.74 -0.75 4.29 4.65 2o1sA1 GLU 557 HB2 -0.07 -0.01 0.07 -0.04 2.09 2.05 2o1sA1 GLU 557 HB3 0.03 0.04 -0.17 -0.04 1.99 1.85 2o1sA1 GLU 557 HG2 -0.06 0.22 0.05 -0.04 2.34 2.51 2o1sA1 GLU 557 HG3 -0.10 -0.14 -0.22 -0.04 2.34 1.84 2o1sA1 GLU 558 H -0.06 0.26 0.08 -0.55 8.60 8.34 2o1sA1 GLU 558 HA -0.09 0.19 0.83 -0.75 4.29 4.47 2o1sA1 GLU 558 HB2 -0.07 0.01 0.06 -0.04 2.09 2.05 2o1sA1 GLU 558 HB3 -0.10 0.01 0.22 -0.04 1.99 2.08 2o1sA1 GLU 558 HG2 -0.10 -0.17 0.13 -0.04 2.34 2.16 2o1sA1 GLU 558 HG3 -0.08 0.09 0.07 -0.04 2.34 2.37 2o1sA1 ASN 559 H -0.12 0.46 -0.13 -0.55 8.53 8.19 2o1sA1 ASN 559 HA -0.20 0.09 0.57 -0.75 4.76 4.46 2o1sA1 ASN 559 HB2 -0.16 0.09 -0.23 -0.04 2.88 2.54 2o1sA1 ASN 559 HB3 -0.15 -0.02 -0.18 -0.04 2.79 2.40 2o1sA1 ASN 559 HD21 -0.09 -0.06 -0.13 -0.04 7.03 6.71 2o1sA1 ASN 559 HD22 -0.12 0.35 -0.24 -0.04 7.74 7.69 2o1sA1 ALA 560 H -0.19 0.52 0.27 -0.55 8.40 8.45 2o1sA1 ALA 560 HA -0.12 0.16 0.49 -0.75 4.34 4.12 2o1sA1 ALA 560 HB3 0.06 0.00 0.11 -0.04 1.41 1.53 2o1sA1 ILE 561 H -0.09 0.55 0.17 -0.55 8.25 8.32 2o1sA1 ILE 561 HA -0.09 0.01 0.21 -0.75 4.18 3.56 2o1sA1 ILE 561 HB -0.07 0.03 0.04 -0.04 1.89 1.85 2o1sA1 ILE 561 HG12 -0.10 -0.04 -0.32 -0.04 1.49 0.99 2o1sA1 ILE 561 HG13 -0.11 0.07 -0.21 -0.04 1.21 0.93 2o1sA1 ILE 561 HG23 -0.07 -0.00 -0.02 -0.04 0.93 0.80 2o1sA1 ILE 561 HD13 -0.09 0.01 -0.10 -0.04 0.88 0.66 2o1sA1 GLY 563 HA2 -0.03 0.01 0.24 -0.51 4.01 3.72 2o1sA1 GLY 563 HA3 -0.02 -0.09 0.18 -0.51 4.01 3.56 2o1sA1 GLY 564 H -0.07 0.30 -1.38 -0.55 8.43 6.73 2o1sA1 GLY 564 HA2 -0.12 0.12 0.03 -0.51 4.01 3.53 2o1sA1 GLY 564 HA3 -0.13 0.04 0.18 -0.51 4.01 3.59 2o1sA1 ALA 565 H -0.27 0.08 0.03 -0.55 8.40 7.70 2o1sA1 ALA 565 HA -0.39 0.22 0.43 -0.75 4.34 3.85 2o1sA1 ALA 565 HB3 -1.15 0.02 0.03 -0.04 1.41 0.26 2o1sA1 GLY 566 H -0.19 0.11 -0.13 -0.55 8.43 7.67 2o1sA1 GLY 566 HA2 0.01 0.08 0.35 -0.51 4.01 3.94 2o1sA1 GLY 566 HA3 -0.05 0.05 0.21 -0.51 4.01 3.71 2o1sA1 SER 567 H -0.09 0.11 -0.48 -0.55 8.46 7.46 2o1sA1 SER 567 HA -0.03 0.00 0.32 -0.75 4.49 4.03 2o1sA1 SER 567 HB2 -0.05 0.13 0.28 -0.04 3.95 4.26 2o1sA1 SER 567 HB3 -0.06 0.31 -0.21 -0.04 3.93 3.93 2o1sA1 GLY 568 H -0.10 0.32 -0.45 -0.55 8.43 7.65 2o1sA1 GLY 568 HA2 -0.03 0.03 0.40 -0.51 4.01 3.90 2o1sA1 GLY 568 HA3 -0.06 0.12 0.29 -0.51 4.01 3.84 2o1sA1 VAL 569 H -0.01 0.40 -0.16 -0.55 8.24 7.91 2o1sA1 VAL 569 HA 0.07 -0.01 0.39 -0.75 4.13 3.82 2o1sA1 VAL 569 HB 0.06 0.13 0.15 -0.04 2.12 2.42 2o1sA1 VAL 569 HG13 0.06 -0.01 -0.17 -0.04 0.97 0.80 2o1sA1 VAL 569 HG23 0.21 0.02 -0.04 -0.04 0.95 1.10 2o1sA1 ASN 570 H 0.01 0.52 -0.15 -0.55 8.53 8.37 2o1sA1 ASN 570 HA 0.04 0.01 0.33 -0.75 4.76 4.37 2o1sA1 ASN 570 HB2 0.00 0.17 0.09 -0.04 2.88 3.11 2o1sA1 ASN 570 HB3 0.02 -0.05 -0.02 -0.04 2.79 2.70 2o1sA1 ASN 570 HD21 -0.02 -0.08 -0.10 -0.04 7.03 6.80 2o1sA1 ASN 570 HD22 -0.00 0.00 -0.03 -0.04 7.74 7.67 2o1sA1 GLU 571 H 0.01 0.45 -0.29 -0.55 8.60 8.22 2o1sA1 GLU 571 HA 0.01 -0.02 0.36 -0.75 4.29 3.88 2o1sA1 GLU 571 HB2 0.00 0.18 0.16 -0.04 2.09 2.39 2o1sA1 GLU 571 HB3 -0.00 -0.07 -0.00 -0.04 1.99 1.87 2o1sA1 GLU 571 HG2 -0.01 -0.09 0.01 -0.04 2.34 2.22 2o1sA1 GLU 571 HG3 -0.01 0.12 0.06 -0.04 2.34 2.47 2o1sA1 VAL 572 H 0.04 0.38 -0.25 -0.55 8.24 7.86 2o1sA1 VAL 572 HA 0.04 -0.02 0.41 -0.75 4.13 3.81 2o1sA1 VAL 572 HB 0.09 0.11 0.11 -0.04 2.12 2.39 2o1sA1 VAL 572 HG13 0.20 -0.05 -0.10 -0.04 0.97 0.98 2o1sA1 VAL 572 HG23 0.06 0.07 0.02 -0.04 0.95 1.06 2o1sA1 LEU 573 H 0.07 0.46 -0.15 -0.55 8.37 8.20 2o1sA1 LEU 573 HA 0.12 -0.02 0.20 -0.75 4.35 3.90 2o1sA1 LEU 573 HB2 0.06 0.15 0.12 -0.04 1.64 1.92 2o1sA1 LEU 573 HB3 0.06 0.03 0.03 -0.04 1.64 1.72 2o1sA1 LEU 573 HG 0.06 0.02 -0.02 -0.04 1.64 1.67 2o1sA1 LEU 573 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 2o1sA1 LEU 573 HD23 0.06 0.04 -0.05 -0.04 0.89 0.90 2o1sA1 ALA 575 HA -0.07 -0.12 0.35 -0.75 4.34 3.75 2o1sA1 ALA 575 HB3 -0.19 0.00 0.09 -0.04 1.41 1.27 2o1sA1 HIS 576 H 0.01 0.57 -0.82 -0.55 8.41 7.63 2o1sA1 HIS 576 HA 0.01 0.03 0.62 -0.75 4.63 4.54 2o1sA1 HIS 576 HB2 0.02 0.10 0.03 -0.04 3.26 3.37 2o1sA1 HIS 576 HB3 0.01 -0.09 0.10 -0.04 3.20 3.18 2o1sA1 HIS 576 HD2 0.01 0.21 -0.10 -0.04 6.97 7.04 2o1sA1 HIS 576 HE1 0.01 -0.07 -0.05 -0.04 7.75 7.59 2o1sA1 ARG 577 H 0.04 0.21 0.02 -0.55 8.46 8.17 2o1sA1 ARG 577 HA 0.03 -0.02 0.23 -0.75 4.34 3.83 2o1sA1 ARG 577 HB2 0.03 -0.01 -0.27 -0.04 1.90 1.61 2o1sA1 ARG 577 HB3 0.04 0.05 0.19 -0.04 1.80 2.04 2o1sA1 ARG 577 HG2 0.02 -0.02 0.10 -0.04 1.67 1.73 2o1sA1 ARG 577 HG3 0.02 -0.00 0.02 -0.04 1.67 1.67 2o1sA1 ARG 577 HD2 0.01 -0.07 0.01 -0.04 3.22 3.13 2o1sA1 ARG 577 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2o1sA1 LYS 578 H 0.08 0.63 -0.16 -0.55 8.42 8.41 2o1sA1 LYS 578 HA 0.04 0.15 0.75 -0.75 4.32 4.51 2o1sA1 LYS 578 HB2 0.07 -0.03 0.11 -0.04 1.87 1.98 2o1sA1 LYS 578 HB3 0.04 0.01 0.05 -0.04 1.79 1.85 2o1sA1 LYS 578 HG2 0.09 0.11 -0.31 -0.04 1.46 1.31 2o1sA1 LYS 578 HG3 0.03 -0.06 -0.06 -0.04 1.46 1.32 2o1sA1 LYS 578 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 2o1sA1 LYS 578 HD3 0.04 0.14 -0.12 -0.04 1.68 1.69 2o1sA1 LYS 578 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.85 2o1sA1 LYS 578 HE3 0.02 -0.08 -0.03 -0.04 2.99 2.86 2o1sA1 PRO 579 HA 0.05 0.03 0.37 -0.51 4.44 4.39 2o1sA1 PRO 579 HB2 0.03 -0.01 0.04 -0.04 2.28 2.30 2o1sA1 PRO 579 HB3 0.03 -0.02 0.02 -0.04 2.02 2.01 2o1sA1 PRO 579 HG2 0.03 0.03 0.09 -0.04 2.03 2.13 2o1sA1 PRO 579 HG3 0.02 -0.03 0.02 -0.04 2.03 2.00 2o1sA1 PRO 579 HD2 0.03 0.22 -0.02 -0.04 3.68 3.86 2o1sA1 PRO 579 HD3 0.03 0.02 -0.42 -0.04 3.65 3.25 2o1sA1 VAL 580 H 0.06 0.26 0.34 -0.55 8.24 8.35 2o1sA1 VAL 580 HA 0.06 0.20 0.90 -0.75 4.13 4.53 2o1sA1 VAL 580 HB 0.07 -0.09 0.10 -0.04 2.12 2.16 2o1sA1 VAL 580 HG13 0.09 0.05 -0.08 -0.04 0.97 0.99 2o1sA1 VAL 580 HG23 0.05 0.05 -0.14 -0.04 0.95 0.87 2o1sA1 PRO 581 HA 0.24 -0.03 0.48 -0.51 4.44 4.62 2o1sA1 PRO 581 HB2 0.14 -0.00 0.01 -0.04 2.28 2.38 2o1sA1 PRO 581 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.08 2o1sA1 PRO 581 HG2 0.11 0.02 0.30 -0.04 2.03 2.42 2o1sA1 PRO 581 HG3 -0.06 -0.00 0.14 -0.04 2.03 2.06 2o1sA1 PRO 581 HD2 0.06 0.28 0.37 -0.04 3.68 4.35 2o1sA1 PRO 581 HD3 0.03 0.07 0.19 -0.04 3.65 3.90 2o1sA1 VAL 582 H 0.32 0.16 0.19 -0.55 8.24 8.37 2o1sA1 VAL 582 HA 0.09 0.32 0.94 -0.75 4.13 4.73 2o1sA1 VAL 582 HB 0.04 -0.06 0.08 -0.04 2.12 2.15 2o1sA1 VAL 582 HG13 -0.03 -0.04 -0.31 -0.04 0.97 0.54 2o1sA1 VAL 582 HG23 0.08 0.10 -0.16 -0.04 0.95 0.93 2o1sA1 LEU 583 H -0.54 0.63 0.27 -0.55 8.37 8.18 2o1sA1 LEU 583 HA -0.96 0.12 0.79 -0.75 4.35 3.54 2o1sA1 LEU 583 HB2 -2.87 0.05 0.02 -0.04 1.64 -1.20 2o1sA1 LEU 583 HB3 -0.82 -0.02 0.21 -0.04 1.64 0.97 2o1sA1 LEU 583 HG -0.46 -0.03 -0.40 -0.04 1.64 0.71 2o1sA1 LEU 583 HD13 -0.80 0.00 -0.05 -0.04 0.93 0.03 2o1sA1 LEU 583 HD23 -0.29 -0.01 -0.18 -0.04 0.89 0.37 2o1sA1 ASN 584 H -0.27 0.23 0.12 -0.55 8.53 8.06 2o1sA1 ASN 584 HA -0.13 0.03 0.71 -0.75 4.76 4.63 2o1sA1 ASN 584 HB2 -0.11 -0.00 0.13 -0.04 2.88 2.86 2o1sA1 ASN 584 HB3 -0.09 -0.05 -0.05 -0.04 2.79 2.56 2o1sA1 ASN 584 HD21 -0.03 0.16 -0.23 -0.04 7.03 6.88 2o1sA1 ASN 584 HD22 -0.06 -0.07 -0.11 -0.04 7.74 7.47 2o1sA1 ILE 585 H -0.11 0.82 0.38 -0.55 8.25 8.79 2o1sA1 ILE 585 HA -0.12 0.12 0.90 -0.75 4.18 4.34 2o1sA1 ILE 585 HB -0.08 0.11 0.28 -0.04 1.89 2.15 2o1sA1 ILE 585 HG12 -0.13 0.01 -0.10 -0.04 1.49 1.23 2o1sA1 ILE 585 HG13 -0.18 0.02 -0.24 -0.04 1.21 0.77 2o1sA1 ILE 585 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.73 2o1sA1 ILE 585 HD13 -0.09 -0.02 -0.11 -0.04 0.88 0.62 2o1sA1 GLY 586 H -0.09 0.31 0.17 -0.55 8.43 8.26 2o1sA1 GLY 586 HA2 -0.08 0.24 0.53 -0.51 4.01 4.18 2o1sA1 GLY 586 HA3 -0.10 0.05 0.43 -0.51 4.01 3.88 2o1sA1 LEU 587 H -0.13 0.58 0.12 -0.55 8.37 8.39 2o1sA1 LEU 587 HA -0.17 0.16 0.62 -0.75 4.35 4.20 2o1sA1 LEU 587 HB2 -0.19 -0.10 -0.21 -0.04 1.64 1.09 2o1sA1 LEU 587 HB3 -0.23 0.10 0.00 -0.04 1.64 1.47 2o1sA1 LEU 587 HG -0.15 -0.06 -0.16 -0.04 1.64 1.22 2o1sA1 LEU 587 HD13 -0.23 -0.02 -0.16 -0.04 0.93 0.48 2o1sA1 LEU 587 HD23 -0.13 0.02 -0.08 -0.04 0.89 0.66 2o1sA1 PRO 588 HA -0.21 0.09 0.41 -0.51 4.44 4.22 2o1sA1 PRO 588 HB2 -1.52 -0.03 -0.04 -0.04 2.28 0.65 2o1sA1 PRO 588 HB3 -0.31 0.04 0.13 -0.04 2.02 1.84 2o1sA1 PRO 588 HG2 -0.46 0.03 0.08 -0.04 2.03 1.63 2o1sA1 PRO 588 HG3 -0.20 0.16 0.15 -0.04 2.03 2.10 2o1sA1 PRO 588 HD2 -0.48 0.07 0.15 -0.04 3.68 3.38 2o1sA1 PRO 588 HD3 -0.23 0.17 0.32 -0.04 3.65 3.87 2o1sA1 ASP 589 H -0.14 0.15 0.08 -0.55 8.40 7.94 2o1sA1 ASP 589 HA -0.12 0.20 0.74 -0.75 4.63 4.70 2o1sA1 ASP 589 HB2 -0.05 0.01 0.09 -0.04 2.71 2.72 2o1sA1 ASP 589 HB3 0.00 -0.00 0.19 -0.04 2.70 2.85 2o1sA1 PHE 590 H -0.43 0.45 -0.42 -0.55 8.34 7.40 2o1sA1 PHE 590 HA -0.10 0.09 0.51 -0.75 4.62 4.37 2o1sA1 PHE 590 HB2 0.08 0.01 0.06 -0.04 3.15 3.26 2o1sA1 PHE 590 HB3 0.02 0.08 -0.06 -0.04 3.06 3.06 2o1sA1 PHE 590 HD2 0.04 0.12 -0.38 -0.04 7.28 7.02 2o1sA1 PHE 590 HE2 0.01 0.00 -0.06 -0.04 7.38 7.29 2o1sA1 PHE 590 HZ 0.00 0.04 -0.03 -0.04 7.32 7.29 2o1sA1 PHE 591 H 0.32 0.11 0.08 -0.55 8.34 8.30 2o1sA1 PHE 591 HA 0.23 0.04 0.51 -0.75 4.62 4.64 2o1sA1 PHE 591 HB2 0.29 -0.02 0.11 -0.04 3.15 3.49 2o1sA1 PHE 591 HB3 0.26 -0.00 0.03 -0.04 3.06 3.30 2o1sA1 PHE 591 HD2 0.26 0.02 0.04 -0.04 7.28 7.55 2o1sA1 PHE 591 HE2 0.10 0.02 -0.02 -0.04 7.38 7.44 2o1sA1 PHE 591 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 2o1sA1 ILE 592 H 0.21 0.07 0.16 -0.55 8.25 8.13 2o1sA1 ILE 592 HA 0.28 0.18 0.44 -0.75 4.18 4.32 2o1sA1 ILE 592 HB 0.06 -0.13 0.07 -0.04 1.89 1.85 2o1sA1 ILE 592 HG12 -0.03 -0.06 0.11 -0.04 1.49 1.47 2o1sA1 ILE 592 HG13 -0.07 -0.05 -0.00 -0.04 1.21 1.04 2o1sA1 ILE 592 HG23 0.05 0.06 -0.11 -0.04 0.93 0.89 2o1sA1 ILE 592 HD13 -0.13 0.04 -0.06 -0.04 0.88 0.69 2o1sA1 PRO 593 HA -0.06 -0.07 0.45 -0.51 4.44 4.26 2o1sA1 PRO 593 HB2 -0.02 0.06 0.00 -0.04 2.28 2.28 2o1sA1 PRO 593 HB3 -0.10 -0.01 0.12 -0.04 2.02 1.99 2o1sA1 PRO 593 HG2 -0.00 0.04 0.06 -0.04 2.03 2.08 2o1sA1 PRO 593 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2o1sA1 PRO 593 HD2 0.18 0.08 0.14 -0.04 3.68 4.04 2o1sA1 PRO 593 HD3 0.34 0.29 0.27 -0.04 3.65 4.51 2o1sA1 GLN 594 H -0.22 0.05 0.15 -0.55 8.47 7.91 2o1sA1 GLN 594 HA -0.08 0.16 0.41 -0.75 4.36 4.10 2o1sA1 GLN 594 HB2 -0.16 0.21 0.08 -0.04 2.15 2.24 2o1sA1 GLN 594 HB3 -0.26 -0.11 0.10 -0.04 2.02 1.72 2o1sA1 GLN 594 HG2 -0.24 -0.18 -0.08 -0.04 2.40 1.87 2o1sA1 GLN 594 HG3 -0.18 0.08 -0.65 -0.04 2.39 1.61 2o1sA1 GLN 594 HE21 -0.30 0.31 -0.55 -0.04 6.97 6.39 2o1sA1 GLN 594 HE22 -0.21 0.36 -0.23 -0.04 7.69 7.57 2o1sA1 GLY 595 H -0.06 0.24 -0.18 -0.55 8.43 7.88 2o1sA1 GLY 595 HA2 -0.06 -0.02 0.23 -0.51 4.01 3.65 2o1sA1 GLY 595 HA3 -0.05 0.16 0.56 -0.51 4.01 4.17 2o1sA1 THR 596 H -0.03 0.10 0.16 -0.55 8.28 7.96 2o1sA1 THR 596 HA -0.02 0.09 0.58 -0.75 4.39 4.29 2o1sA1 THR 596 HB -0.02 0.04 0.20 -0.04 4.32 4.50 2o1sA1 THR 596 HG23 -0.01 -0.25 -0.05 -0.04 1.22 0.87 2o1sA1 GLN 597 H -0.01 0.14 0.19 -0.55 8.47 8.25 2o1sA1 GLN 597 HA -0.01 0.11 0.34 -0.75 4.36 4.05 2o1sA1 GLN 597 HB2 0.00 -0.10 0.18 -0.04 2.15 2.18 2o1sA1 GLN 597 HB3 -0.01 0.09 -0.01 -0.04 2.02 2.05 2o1sA1 GLN 597 HG2 -0.01 0.16 -0.14 -0.04 2.40 2.38 2o1sA1 GLN 597 HG3 -0.00 -0.09 -0.18 -0.04 2.39 2.08 2o1sA1 GLN 597 HE21 0.01 0.21 0.11 -0.04 6.97 7.26 2o1sA1 GLN 597 HE22 -0.01 0.00 0.17 -0.04 7.69 7.82 2o1sA1 GLU 598 H -0.00 0.00 -0.06 -0.55 8.60 7.99 2o1sA1 GLU 598 HA -0.01 0.13 0.40 -0.75 4.29 4.06 2o1sA1 GLU 598 HB2 -0.00 0.03 0.10 -0.04 2.09 2.17 2o1sA1 GLU 598 HB3 -0.00 -0.09 0.06 -0.04 1.99 1.92 2o1sA1 GLU 598 HG2 -0.00 0.00 -0.24 -0.04 2.34 2.06 2o1sA1 GLU 598 HG3 -0.00 0.03 0.01 -0.04 2.34 2.33 2o1sA1 GLU 599 H -0.01 -0.09 -0.34 -0.55 8.60 7.62 2o1sA1 GLU 599 HA -0.01 0.06 0.24 -0.75 4.29 3.83 2o1sA1 GLU 599 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.09 2o1sA1 GLU 599 HB3 -0.02 0.05 0.14 -0.04 1.99 2.12 2o1sA1 GLU 599 HG2 -0.02 0.08 0.10 -0.04 2.34 2.47 2o1sA1 GLU 599 HG3 -0.01 0.03 0.09 -0.04 2.34 2.40 2o1sA1 ARG 601 HA -0.02 -0.05 0.26 -0.75 4.34 3.77 2o1sA1 ARG 601 HB2 -0.01 0.05 0.13 -0.04 1.90 2.02 2o1sA1 ARG 601 HB3 -0.02 -0.03 -0.12 -0.04 1.80 1.59 2o1sA1 ARG 601 HG2 -0.03 -0.05 0.05 -0.04 1.67 1.60 2o1sA1 ARG 601 HG3 -0.02 0.02 0.12 -0.04 1.67 1.75 2o1sA1 ARG 601 HD2 -0.01 -0.02 -0.23 -0.04 3.22 2.92 2o1sA1 ARG 601 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2o1sA1 ALA 602 H -0.01 0.61 -0.67 -0.55 8.40 7.79 2o1sA1 ALA 602 HA -0.00 -0.09 0.44 -0.75 4.34 3.94 2o1sA1 ALA 602 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2o1sA1 GLU 603 H 0.00 0.44 0.31 -0.55 8.60 8.81 2o1sA1 GLU 603 HA 0.01 0.05 0.42 -0.75 4.29 4.02 2o1sA1 GLU 603 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 2o1sA1 GLU 603 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 2o1sA1 GLU 603 HG2 0.05 0.02 -0.13 -0.04 2.34 2.23 2o1sA1 GLU 603 HG3 0.02 -0.02 0.10 -0.04 2.34 2.40 2o1sA1 LEU 604 H 0.01 0.12 -0.49 -0.55 8.37 7.46 2o1sA1 LEU 604 HA 0.04 0.16 0.68 -0.75 4.35 4.47 2o1sA1 LEU 604 HB2 -0.02 0.03 0.01 -0.04 1.64 1.61 2o1sA1 LEU 604 HB3 -0.04 0.04 0.12 -0.04 1.64 1.73 2o1sA1 LEU 604 HG 0.03 -0.04 -0.11 -0.04 1.64 1.48 2o1sA1 LEU 604 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.83 2o1sA1 LEU 604 HD23 0.11 0.02 -0.06 -0.04 0.89 0.91 2o1sA1 GLY 605 H 0.00 0.35 -0.39 -0.55 8.43 7.84 2o1sA1 GLY 605 HA2 -0.00 -0.07 0.39 -0.51 4.01 3.82 2o1sA1 GLY 605 HA3 -0.01 0.13 0.56 -0.51 4.01 4.18 2o1sA1 LEU 606 H -0.02 0.72 0.07 -0.55 8.37 8.60 2o1sA1 LEU 606 HA -0.03 0.23 0.75 -0.75 4.35 4.54 2o1sA1 LEU 606 HB2 -0.03 0.02 0.10 -0.04 1.64 1.69 2o1sA1 LEU 606 HB3 -0.04 -0.08 0.14 -0.04 1.64 1.62 2o1sA1 LEU 606 HG -0.04 0.06 -0.33 -0.04 1.64 1.29 2o1sA1 LEU 606 HD13 -0.06 -0.03 -0.05 -0.04 0.93 0.75 2o1sA1 LEU 606 HD23 -0.06 0.04 -0.12 -0.04 0.89 0.72 2o1sA1 ASP 607 H -0.01 0.07 -0.35 -0.55 8.40 7.57 2o1sA1 ASP 607 HA -0.01 0.21 0.80 -0.75 4.63 4.88 2o1sA1 ASP 607 HB2 -0.01 -0.08 0.10 -0.04 2.71 2.68 2o1sA1 ASP 607 HB3 -0.01 0.09 -0.11 -0.04 2.70 2.64 2o1sA1 ALA 608 H -0.01 0.11 0.10 -0.55 8.40 8.06 2o1sA1 ALA 608 HA -0.01 0.15 0.30 -0.75 4.34 4.03 2o1sA1 ALA 608 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 2o1sA1 ALA 609 H -0.00 -0.02 -0.14 -0.55 8.40 7.69 2o1sA1 ALA 609 HA 0.00 0.09 0.38 -0.75 4.34 4.06 2o1sA1 ALA 609 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 2o1sA1 GLY 610 H -0.00 -0.07 -0.24 -0.55 8.43 7.57 2o1sA1 GLY 610 HA2 0.00 0.01 0.25 -0.51 4.01 3.76 2o1sA1 GLY 610 HA3 -0.00 -0.07 0.24 -0.51 4.01 3.67 2o1sA1 GLU 612 HA 0.02 -0.07 0.30 -0.75 4.29 3.78 2o1sA1 GLU 612 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 2o1sA1 GLU 612 HB3 0.01 0.03 0.06 -0.04 1.99 2.06 2o1sA1 GLU 612 HG2 0.03 -0.05 -0.13 -0.04 2.34 2.15 2o1sA1 GLU 612 HG3 0.02 0.00 0.01 -0.04 2.34 2.34 2o1sA1 ALA 613 H 0.01 0.62 -0.82 -0.55 8.40 7.67 2o1sA1 ALA 613 HA 0.03 -0.03 0.43 -0.75 4.34 4.01 2o1sA1 ALA 613 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 2o1sA1 LYS 614 H 0.02 0.64 0.31 -0.55 8.42 8.84 2o1sA1 LYS 614 HA 0.04 0.00 0.42 -0.75 4.32 4.03 2o1sA1 LYS 614 HB2 -0.02 0.04 0.05 -0.04 1.87 1.90 2o1sA1 LYS 614 HB3 -0.04 -0.02 -0.05 -0.04 1.79 1.64 2o1sA1 LYS 614 HG2 -0.00 -0.07 0.08 -0.04 1.46 1.43 2o1sA1 LYS 614 HG3 -0.00 0.09 0.16 -0.04 1.46 1.67 2o1sA1 LYS 614 HD2 -0.04 0.07 0.06 -0.04 1.69 1.73 2o1sA1 LYS 614 HD3 -0.06 -0.06 0.03 -0.04 1.68 1.55 2o1sA1 LYS 614 HE2 -0.02 -0.09 0.08 -0.04 2.99 2.92 2o1sA1 LYS 614 HE3 -0.01 -0.07 0.15 -0.04 2.99 3.02 2o1sA1 ILE 615 H 0.03 0.18 -0.29 -0.55 8.25 7.62 2o1sA1 ILE 615 HA 0.18 0.02 0.33 -0.75 4.18 3.96 2o1sA1 ILE 615 HB 0.06 0.15 0.07 -0.04 1.89 2.14 2o1sA1 ILE 615 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.38 2o1sA1 ILE 615 HG13 -0.01 -0.04 -0.05 -0.04 1.21 1.08 2o1sA1 ILE 615 HG23 0.16 -0.00 -0.14 -0.04 0.93 0.91 2o1sA1 ILE 615 HD13 0.01 0.01 -0.07 -0.04 0.88 0.78 2o1sA1 LYS 616 H 0.08 0.56 -0.21 -0.55 8.42 8.29 2o1sA1 LYS 616 HA 0.08 0.00 0.41 -0.75 4.32 4.05 2o1sA1 LYS 616 HB2 0.05 0.15 0.26 -0.04 1.87 2.28 2o1sA1 LYS 616 HB3 0.05 -0.07 -0.01 -0.04 1.79 1.72 2o1sA1 LYS 616 HG2 0.03 -0.07 -0.02 -0.04 1.46 1.37 2o1sA1 LYS 616 HG3 0.04 -0.06 0.01 -0.04 1.46 1.41 2o1sA1 LYS 616 HD2 0.06 -0.04 -0.07 -0.04 1.69 1.59 2o1sA1 LYS 616 HD3 0.04 0.20 -0.02 -0.04 1.68 1.87 2o1sA1 LYS 616 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 2o1sA1 LYS 616 HE3 0.03 0.02 -0.04 -0.04 2.99 2.97 2o1sA1 ALA 617 H 0.09 0.71 0.05 -0.55 8.40 8.70 2o1sA1 ALA 617 HA 0.06 -0.06 0.40 -0.75 4.34 4.00 2o1sA1 ALA 617 HB3 0.08 -0.00 0.11 -0.04 1.41 1.55 2o1sA1 TRP 618 H 0.28 0.63 -0.16 -0.55 7.97 8.18 2o1sA1 TRP 618 HA 0.01 -0.01 0.37 -0.75 4.62 4.23 2o1sA1 TRP 618 HB2 0.01 -0.01 0.06 -0.04 3.23 3.25 2o1sA1 TRP 618 HB3 0.01 0.06 0.10 -0.04 3.23 3.36 2o1sA1 TRP 618 HD1 0.01 -0.03 0.01 -0.04 7.22 7.17 2o1sA1 TRP 618 HE1 0.01 -0.03 -0.04 -0.04 10.20 10.10 2o1sA1 TRP 618 HE3 0.01 0.06 -0.08 -0.04 7.59 7.54 2o1sA1 TRP 618 HZ2 0.01 -0.07 -0.24 -0.04 7.44 7.09 2o1sA1 TRP 618 HZ3 0.01 0.01 -0.13 -0.04 7.13 6.98 2o1sA1 TRP 618 HH2 0.01 0.10 -0.52 -0.04 7.19 6.75 2o1sA1 LEU 619 H 0.19 0.52 -0.12 -0.55 8.37 8.41 2o1sA1 LEU 619 HA -0.35 0.01 0.47 -0.75 4.35 3.73 2o1sA1 LEU 619 HB2 0.04 0.07 0.11 -0.04 1.64 1.82 2o1sA1 LEU 619 HB3 -0.04 -0.11 0.04 -0.04 1.64 1.49 2o1sA1 LEU 619 HG 0.30 0.15 0.07 -0.04 1.64 2.12 2o1sA1 LEU 619 HD13 0.10 -0.04 -0.06 -0.04 0.93 0.90 2o1sA1 LEU 619 HD23 -0.12 -0.02 -0.03 -0.04 0.89 0.68 2o1sA1 ALA 620 H 0.01 0.33 -0.46 -0.55 8.40 7.74 2o1sA1 ALA 620 HA -0.03 0.00 0.27 -0.75 4.34 3.82 2o1sA1 ALA 620 HB3 0.01 0.02 0.09 -0.04 1.41 1.49