============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 5 1.000 52.028 71.059 117.405 -99.200 -91.000 TYR 39 0.840 87.344 65.044 111.066 -99.200 -91.000 HIS 45 0.900 87.909 52.257 119.623 -99.200 -91.000 TYR 46 0.840 82.447 54.094 120.365 -99.200 -91.000 TYR 54 0.840 76.942 46.722 110.305 -99.200 -91.000 PHE 58 1.000 77.270 43.947 104.624 -99.200 -91.000 TRP 64 1.040 88.254 50.333 100.810 -99.200 -91.000 TRP6 64 1.020 88.817 51.956 102.435 -99.200 -91.000 PHE 95 1.000 63.693 38.051 93.026 -99.200 -91.000 PHE 98 1.000 61.309 46.505 98.041 -99.200 -91.000 HIS 100 0.900 59.130 46.098 88.087 -99.200 -91.000 HIS 114 0.900 70.241 45.184 77.749 -99.200 -91.000 TRP 120 1.040 55.600 40.200 90.959 -99.200 -91.000 TRP6 120 1.020 54.974 42.017 92.340 -99.200 -91.000 PHE 124 1.000 64.598 36.095 87.407 -99.200 -91.000 TYR 166 0.840 79.626 33.594 80.944 -99.200 -91.000 PHE 170 1.000 76.068 37.954 92.321 -99.200 -91.000 TYR 171 0.840 73.513 45.983 94.586 -99.200 -91.000 TRP 188 1.040 77.022 32.101 98.688 -99.200 -91.000 TRP6 188 1.020 74.884 32.712 99.499 -99.200 -91.000 HIS 233 0.900 93.130 64.289 97.837 -99.200 -91.000 TYR 242 0.840 78.390 62.217 85.555 -99.200 -91.000 TYR 245 0.840 74.724 62.333 101.801 -99.200 -91.000 PHE 246 1.000 73.167 58.824 97.764 -99.200 -91.000 TYR 254 0.840 83.608 61.006 107.305 -99.200 -91.000 TRP 255 1.040 82.825 55.774 106.779 -99.200 -91.000 TRP6 255 1.020 81.871 54.660 108.632 -99.200 -91.000 HIS 262 0.900 81.012 62.440 101.227 -99.200 -91.000 HIS 263 0.900 78.906 61.587 105.579 -99.200 -91.000 PHE 271 1.000 77.168 57.061 119.601 -99.200 -91.000 TYR 287 0.840 74.333 29.293 118.037 -99.200 -91.000 HIS 292 0.900 65.762 36.362 111.784 -99.200 -91.000 HIS 295 0.900 60.728 31.858 116.908 -99.200 -91.000 PHE 311 1.000 52.398 35.588 95.879 -99.200 -91.000 HIS 316 0.900 64.317 28.420 95.713 -99.200 -91.000 PHE 343 1.000 43.061 40.997 118.836 -99.200 -91.000 PHE 351 1.000 52.019 49.272 99.863 -99.200 -91.000 HIS 355 0.900 45.770 47.302 98.505 -99.200 -91.000 TRP 359 1.040 45.766 40.414 105.168 -99.200 -91.000 TRP6 359 1.020 44.137 38.723 105.432 -99.200 -91.000 TYR 366 0.840 62.934 42.804 121.111 -99.200 -91.000 TYR 386 0.840 34.234 41.475 115.744 -99.200 -91.000 PHE 389 1.000 38.547 32.186 106.743 -99.200 -91.000 TRP 401 1.040 51.470 25.656 122.450 -99.200 -91.000 TRP6 401 1.020 49.395 26.777 122.653 -99.200 -91.000 HIS 403 0.900 58.043 24.541 113.724 -99.200 -91.000 TYR 404 0.840 57.192 27.945 118.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nnkL1 ASP 2 HA 0.05 -0.04 0.21 -0.75 4.63 4.10 3nnkL1 ILE 3 H 0.06 0.15 0.11 -0.55 8.25 8.02 3nnkL1 ILE 3 HA 0.29 0.21 0.74 -0.75 4.18 4.66 3nnkL1 ILE 3 HB -0.04 0.02 0.10 -0.04 1.89 1.93 3nnkL1 ILE 3 HG12 -0.00 0.02 0.03 -0.04 1.49 1.49 3nnkL1 ILE 3 HG13 -0.03 0.01 0.21 -0.04 1.21 1.36 3nnkL1 ILE 3 HG23 0.02 0.00 -0.01 -0.04 0.93 0.89 3nnkL1 ILE 3 HD13 -0.21 0.00 0.03 -0.04 0.88 0.66 3nnkL1 THR 4 H 0.09 0.04 -0.19 -0.55 8.28 7.67 3nnkL1 THR 4 HA 0.07 0.15 0.39 -0.75 4.39 4.25 3nnkL1 THR 4 HB 0.03 0.04 0.09 -0.04 4.32 4.44 3nnkL1 THR 4 HG23 0.03 -0.01 0.03 -0.04 1.22 1.22 3nnkL1 GLN 5 H 0.13 0.18 -0.74 -0.55 8.47 7.49 3nnkL1 GLN 5 HA -0.03 0.17 0.73 -0.75 4.36 4.48 3nnkL1 GLN 5 HB2 -0.14 -0.02 0.15 -0.04 2.15 2.10 3nnkL1 GLN 5 HB3 -0.04 -0.03 -0.01 -0.04 2.02 1.90 3nnkL1 GLN 5 HG2 0.07 0.18 -0.06 -0.04 2.40 2.54 3nnkL1 GLN 5 HG3 -0.24 -0.02 -0.06 -0.04 2.39 2.02 3nnkL1 GLN 5 HE21 0.00 -0.06 0.01 -0.04 6.97 6.88 3nnkL1 GLN 5 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 3nnkL1 PHE 6 H 0.22 0.42 -0.43 -0.55 8.34 8.00 3nnkL1 PHE 6 HA 0.00 0.11 0.76 -0.75 4.62 4.74 3nnkL1 PHE 6 HB2 0.00 0.15 0.23 -0.04 3.15 3.49 3nnkL1 PHE 6 HB3 0.00 -0.01 0.05 -0.04 3.06 3.06 3nnkL1 PHE 6 HD2 0.00 -0.04 -0.03 -0.04 7.28 7.17 3nnkL1 PHE 6 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 3nnkL1 PHE 6 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 3nnkL1 SER 7 H 0.02 0.14 -0.07 -0.55 8.46 8.01 3nnkL1 SER 7 HA 0.05 0.13 0.66 -0.75 4.49 4.59 3nnkL1 SER 7 HB2 0.02 -0.07 0.10 -0.04 3.95 3.96 3nnkL1 SER 7 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 3nnkL1 GLN 8 H 0.03 0.06 0.10 -0.55 8.47 8.10 3nnkL1 GLN 8 HA 0.03 0.01 0.36 -0.75 4.36 4.01 3nnkL1 GLN 8 HB2 0.02 0.01 0.09 -0.04 2.15 2.23 3nnkL1 GLN 8 HB3 0.02 -0.03 0.12 -0.04 2.02 2.09 3nnkL1 GLN 8 HG2 0.02 -0.08 -0.00 -0.04 2.40 2.29 3nnkL1 GLN 8 HG3 0.02 0.16 -0.35 -0.04 2.39 2.18 3nnkL1 GLN 8 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 3nnkL1 GLN 8 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 3nnkL1 LEU 9 H 0.03 0.04 0.14 -0.55 8.37 8.03 3nnkL1 LEU 9 HA 0.03 0.04 0.41 -0.75 4.35 4.07 3nnkL1 LEU 9 HB2 0.02 -0.03 0.16 -0.04 1.64 1.75 3nnkL1 LEU 9 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 3nnkL1 LEU 9 HG 0.02 -0.02 0.01 -0.04 1.64 1.61 3nnkL1 LEU 9 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 3nnkL1 LEU 9 HD23 0.03 0.00 0.01 -0.04 0.89 0.90 3nnkL1 ASN 10 H 0.02 0.11 0.02 -0.55 8.53 8.12 3nnkL1 ASN 10 HA 0.01 0.14 0.63 -0.75 4.76 4.79 3nnkL1 ASN 10 HB2 0.01 0.07 -0.25 -0.04 2.88 2.67 3nnkL1 ASN 10 HB3 0.01 -0.01 0.07 -0.04 2.79 2.81 3nnkL1 ASN 10 HD21 0.01 -0.05 -0.10 -0.04 7.03 6.84 3nnkL1 ASN 10 HD22 0.01 0.07 -0.02 -0.04 7.74 7.75 3nnkL1 PRO 11 HA 0.01 0.13 0.61 -0.51 4.44 4.68 3nnkL1 PRO 11 HB2 0.02 0.12 -0.04 -0.04 2.28 2.34 3nnkL1 PRO 11 HB3 0.02 -0.04 0.06 -0.04 2.02 2.02 3nnkL1 PRO 11 HG2 0.02 0.04 0.01 -0.04 2.03 2.06 3nnkL1 PRO 11 HG3 0.02 -0.01 0.00 -0.04 2.03 2.00 3nnkL1 PRO 11 HD2 0.01 0.12 0.06 -0.04 3.68 3.83 3nnkL1 PRO 11 HD3 0.02 0.04 -0.13 -0.04 3.65 3.53 3nnkL1 PRO 12 HA 0.01 0.01 0.40 -0.51 4.44 4.35 3nnkL1 PRO 12 HB2 0.01 0.14 -0.08 -0.04 2.28 2.31 3nnkL1 PRO 12 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 3nnkL1 PRO 12 HG2 0.02 0.00 0.02 -0.04 2.03 2.02 3nnkL1 PRO 12 HG3 0.01 0.02 0.05 -0.04 2.03 2.08 3nnkL1 PRO 12 HD2 0.02 0.01 0.22 -0.04 3.68 3.89 3nnkL1 PRO 12 HD3 0.01 0.19 0.22 -0.04 3.65 4.03 3nnkL1 SER 13 H 0.01 0.07 0.15 -0.55 8.46 8.14 3nnkL1 SER 13 HA 0.02 0.02 0.51 -0.75 4.49 4.29 3nnkL1 SER 13 HB2 0.01 -0.01 0.14 -0.04 3.95 4.04 3nnkL1 SER 13 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 3nnkL1 ARG 14 H 0.03 0.17 0.23 -0.55 8.46 8.33 3nnkL1 ARG 14 HA 0.02 0.38 0.90 -0.75 4.34 4.89 3nnkL1 ARG 14 HB2 0.03 -0.08 0.01 -0.04 1.90 1.82 3nnkL1 ARG 14 HB3 0.03 -0.06 -0.13 -0.04 1.80 1.59 3nnkL1 ARG 14 HG2 0.02 0.10 -0.72 -0.04 1.67 1.04 3nnkL1 ARG 14 HG3 0.03 -0.08 -0.15 -0.04 1.67 1.42 3nnkL1 ARG 14 HD2 0.03 -0.11 -0.16 -0.04 3.22 2.93 3nnkL1 ARG 14 HD3 0.02 0.15 -0.05 -0.04 3.22 3.30 3nnkL1 LEU 15 H 0.02 0.87 0.34 -0.55 8.37 9.05 3nnkL1 LEU 15 HA 0.02 0.08 0.91 -0.75 4.35 4.61 3nnkL1 LEU 15 HB2 0.00 0.04 0.06 -0.04 1.64 1.70 3nnkL1 LEU 15 HB3 -0.00 -0.01 0.20 -0.04 1.64 1.79 3nnkL1 LEU 15 HG -0.02 0.01 -0.17 -0.04 1.64 1.42 3nnkL1 LEU 15 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 3nnkL1 LEU 15 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 3nnkL1 LEU 16 H 0.03 0.15 0.05 -0.55 8.37 8.06 3nnkL1 LEU 16 HA 0.02 0.06 0.64 -0.75 4.35 4.33 3nnkL1 LEU 16 HB2 0.04 -0.29 0.31 -0.04 1.64 1.66 3nnkL1 LEU 16 HB3 0.04 0.15 0.15 -0.04 1.64 1.94 3nnkL1 LEU 16 HG 0.04 0.03 -0.08 -0.04 1.64 1.60 3nnkL1 LEU 16 HD13 0.04 0.04 -0.23 -0.04 0.93 0.74 3nnkL1 LEU 16 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 3nnkL1 MET 17 H 0.00 0.49 0.35 -0.55 8.47 8.77 3nnkL1 MET 17 HA 0.01 0.26 0.96 -0.75 4.52 4.99 3nnkL1 MET 17 HB2 -0.03 0.02 0.12 -0.04 2.15 2.22 3nnkL1 MET 17 HB3 -0.02 0.04 0.23 -0.04 2.03 2.23 3nnkL1 MET 17 HG2 -0.02 -0.06 -0.38 -0.04 2.63 2.13 3nnkL1 MET 17 HG3 -0.05 -0.03 -0.05 -0.04 2.56 2.39 3nnkL1 MET 17 HE3 -0.04 0.04 -0.08 -0.04 2.10 1.98 3nnkL1 GLY 18 H 0.03 0.03 -0.21 -0.55 8.43 7.73 3nnkL1 GLY 18 HA2 0.03 0.21 0.89 -0.51 4.01 4.64 3nnkL1 GLY 18 HA3 0.04 -0.01 0.28 -0.51 4.01 3.81 3nnkL1 PRO 19 HA 0.07 0.11 0.48 -0.51 4.44 4.59 3nnkL1 PRO 19 HB2 0.12 -0.07 -0.05 -0.04 2.28 2.24 3nnkL1 PRO 19 HB3 0.08 0.03 0.04 -0.04 2.02 2.13 3nnkL1 PRO 19 HG2 0.10 0.15 0.07 -0.04 2.03 2.30 3nnkL1 PRO 19 HG3 0.06 0.06 0.07 -0.04 2.03 2.18 3nnkL1 PRO 19 HD2 0.06 0.08 0.21 -0.04 3.68 3.99 3nnkL1 PRO 19 HD3 0.05 0.18 0.23 -0.04 3.65 4.06 3nnkL1 GLY 20 H 0.07 0.07 -0.34 -0.55 8.43 7.68 3nnkL1 GLY 20 HA2 0.06 0.03 -0.04 -0.51 4.01 3.54 3nnkL1 GLY 20 HA3 0.06 0.13 0.61 -0.51 4.01 4.29 3nnkL1 PRO 21 HA 0.05 0.29 0.41 -0.51 4.44 4.68 3nnkL1 PRO 21 HB2 0.05 0.17 0.03 -0.04 2.28 2.48 3nnkL1 PRO 21 HB3 0.05 -0.15 0.16 -0.04 2.02 2.04 3nnkL1 PRO 21 HG2 0.05 0.07 0.03 -0.04 2.03 2.14 3nnkL1 PRO 21 HG3 0.05 -0.03 0.10 -0.04 2.03 2.11 3nnkL1 PRO 21 HD2 0.07 0.13 0.35 -0.04 3.68 4.19 3nnkL1 PRO 21 HD3 0.07 0.01 0.20 -0.04 3.65 3.88 3nnkL1 ILE 22 H 0.05 0.38 0.17 -0.55 8.25 8.31 3nnkL1 ILE 22 HA 0.05 0.15 0.92 -0.75 4.18 4.55 3nnkL1 ILE 22 HB 0.06 0.15 0.17 -0.04 1.89 2.23 3nnkL1 ILE 22 HG12 0.08 -0.03 -0.18 -0.04 1.49 1.32 3nnkL1 ILE 22 HG13 0.07 -0.04 -0.25 -0.04 1.21 0.95 3nnkL1 ILE 22 HG23 0.06 0.00 -0.17 -0.04 0.93 0.78 3nnkL1 ILE 22 HD13 0.10 -0.03 -0.01 -0.04 0.88 0.89 3nnkL1 ASN 23 H 0.07 0.14 0.17 -0.55 8.53 8.37 3nnkL1 ASN 23 HA 0.06 0.01 0.39 -0.75 4.76 4.46 3nnkL1 ASN 23 HB2 0.16 -0.03 0.10 -0.04 2.88 3.06 3nnkL1 ASN 23 HB3 0.15 0.11 -0.03 -0.04 2.79 2.98 3nnkL1 ASN 23 HD21 0.05 0.26 0.14 -0.04 7.03 7.44 3nnkL1 ASN 23 HD22 0.05 -0.04 0.09 -0.04 7.74 7.80 3nnkL1 ALA 24 H 0.02 0.09 0.08 -0.55 8.40 8.04 3nnkL1 ALA 24 HA 0.01 0.01 0.34 -0.75 4.34 3.95 3nnkL1 ALA 24 HB3 -0.01 0.01 -0.17 -0.04 1.41 1.20 3nnkL1 ASP 25 H -0.07 0.40 0.18 -0.55 8.40 8.36 3nnkL1 ASP 25 HA -0.88 0.12 0.57 -0.75 4.63 3.68 3nnkL1 ASP 25 HB2 -0.06 0.14 0.25 -0.04 2.71 3.00 3nnkL1 ASP 25 HB3 -0.10 -0.14 0.20 -0.04 2.70 2.62 3nnkL1 PRO 26 HA -0.13 0.09 0.41 -0.51 4.44 4.29 3nnkL1 PRO 26 HB2 -0.11 0.00 0.06 -0.04 2.28 2.18 3nnkL1 PRO 26 HB3 -0.09 0.05 0.08 -0.04 2.02 2.03 3nnkL1 PRO 26 HG2 -0.16 0.05 0.10 -0.04 2.03 1.98 3nnkL1 PRO 26 HG3 -0.20 0.10 0.10 -0.04 2.03 1.99 3nnkL1 PRO 26 HD2 -0.73 0.08 0.25 -0.04 3.68 3.24 3nnkL1 PRO 26 HD3 -1.23 0.27 0.28 -0.04 3.65 2.92 3nnkL1 ARG 27 H -0.12 0.17 -0.17 -0.55 8.46 7.78 3nnkL1 ARG 27 HA -0.04 0.07 0.44 -0.75 4.34 4.05 3nnkL1 ARG 27 HB2 -0.05 0.03 0.02 -0.04 1.90 1.87 3nnkL1 ARG 27 HB3 -0.03 0.03 0.00 -0.04 1.80 1.76 3nnkL1 ARG 27 HG2 -0.03 0.04 0.02 -0.04 1.67 1.67 3nnkL1 ARG 27 HG3 -0.04 -0.03 0.02 -0.04 1.67 1.58 3nnkL1 ARG 27 HD2 -0.04 -0.02 0.04 -0.04 3.22 3.16 3nnkL1 ARG 27 HD3 -0.04 0.01 0.03 -0.04 3.22 3.18 3nnkL1 VAL 28 H -0.07 0.20 -0.25 -0.55 8.24 7.58 3nnkL1 VAL 28 HA -0.01 0.04 0.45 -0.75 4.13 3.86 3nnkL1 VAL 28 HB -0.03 0.20 0.21 -0.04 2.12 2.45 3nnkL1 VAL 28 HG13 0.02 -0.02 0.04 -0.04 0.97 0.97 3nnkL1 VAL 28 HG23 -0.01 -0.00 -0.04 -0.04 0.95 0.85 3nnkL1 LEU 29 H -0.05 0.36 -0.24 -0.55 8.37 7.89 3nnkL1 LEU 29 HA -0.00 0.02 0.43 -0.75 4.35 4.04 3nnkL1 LEU 29 HB2 -0.04 0.15 0.13 -0.04 1.64 1.84 3nnkL1 LEU 29 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.52 3nnkL1 LEU 29 HG -0.05 0.08 -0.19 -0.04 1.64 1.43 3nnkL1 LEU 29 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 3nnkL1 LEU 29 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.77 3nnkL1 ARG 30 H -0.03 0.52 -0.10 -0.55 8.46 8.31 3nnkL1 ARG 30 HA -0.00 0.05 0.45 -0.75 4.34 4.08 3nnkL1 ARG 30 HB2 -0.02 0.06 0.16 -0.04 1.90 2.05 3nnkL1 ARG 30 HB3 -0.01 -0.03 0.00 -0.04 1.80 1.71 3nnkL1 ARG 30 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 3nnkL1 ARG 30 HG3 -0.03 0.20 0.05 -0.04 1.67 1.85 3nnkL1 ARG 30 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.13 3nnkL1 ARG 30 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 3nnkL1 ALA 31 H -0.01 0.58 -0.10 -0.55 8.40 8.33 3nnkL1 ALA 31 HA -0.03 -0.01 0.36 -0.75 4.34 3.91 3nnkL1 ALA 31 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 3nnkL1 MET 32 H 0.04 0.31 -0.62 -0.55 8.47 7.66 3nnkL1 MET 32 HA 0.14 0.02 0.50 -0.75 4.52 4.43 3nnkL1 MET 32 HB2 0.04 0.27 0.11 -0.04 2.15 2.52 3nnkL1 MET 32 HB3 0.04 -0.08 0.01 -0.04 2.03 1.95 3nnkL1 MET 32 HG2 0.06 0.02 0.00 -0.04 2.63 2.67 3nnkL1 MET 32 HG3 0.05 0.17 0.04 -0.04 2.56 2.79 3nnkL1 MET 32 HE3 0.02 0.02 -0.04 -0.04 2.10 2.05 3nnkL1 SER 33 H 0.04 0.53 -0.25 -0.55 8.46 8.23 3nnkL1 SER 33 HA 0.04 0.05 0.57 -0.75 4.49 4.40 3nnkL1 SER 33 HB2 0.02 -0.08 0.13 -0.04 3.95 3.98 3nnkL1 SER 33 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 3nnkL1 SER 34 H 0.12 0.23 -0.56 -0.55 8.46 7.70 3nnkL1 SER 34 HA 0.05 -0.04 0.37 -0.75 4.49 4.12 3nnkL1 SER 34 HB2 -0.03 -0.07 0.09 -0.04 3.95 3.90 3nnkL1 SER 34 HB3 0.17 0.24 0.11 -0.04 3.93 4.41 3nnkL1 GLN 35 H 0.07 0.04 0.15 -0.55 8.47 8.18 3nnkL1 GLN 35 HA 0.08 0.05 0.52 -0.75 4.36 4.26 3nnkL1 GLN 35 HB2 0.06 -0.05 0.14 -0.04 2.15 2.26 3nnkL1 GLN 35 HB3 0.06 0.08 0.03 -0.04 2.02 2.16 3nnkL1 GLN 35 HG2 0.04 -0.00 0.08 -0.04 2.40 2.47 3nnkL1 GLN 35 HG3 0.04 0.03 0.08 -0.04 2.39 2.50 3nnkL1 GLN 35 HE21 0.02 -0.02 0.02 -0.04 6.97 6.95 3nnkL1 GLN 35 HE22 0.02 0.03 0.03 -0.04 7.69 7.73 3nnkL1 LEU 36 H 0.07 0.06 0.17 -0.55 8.37 8.12 3nnkL1 LEU 36 HA 0.15 0.13 0.53 -0.75 4.35 4.41 3nnkL1 LEU 36 HB2 0.02 -0.02 0.03 -0.04 1.64 1.63 3nnkL1 LEU 36 HB3 -0.02 -0.00 0.15 -0.04 1.64 1.73 3nnkL1 LEU 36 HG 0.02 0.02 0.09 -0.04 1.64 1.74 3nnkL1 LEU 36 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.89 3nnkL1 LEU 36 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.73 3nnkL1 ILE 37 H 0.08 0.18 0.18 -0.55 8.25 8.14 3nnkL1 ILE 37 HA 0.06 0.18 0.70 -0.75 4.18 4.37 3nnkL1 ILE 37 HB 0.07 -0.14 0.18 -0.04 1.89 1.96 3nnkL1 ILE 37 HG12 0.08 0.17 -0.20 -0.04 1.49 1.50 3nnkL1 ILE 37 HG13 0.13 -0.15 -0.04 -0.04 1.21 1.11 3nnkL1 ILE 37 HG23 0.13 0.03 -0.14 -0.04 0.93 0.90 3nnkL1 ILE 37 HD13 0.32 -0.00 -0.03 -0.04 0.88 1.12 3nnkL1 GLY 38 H 0.03 0.09 0.16 -0.55 8.43 8.17 3nnkL1 GLY 38 HA2 0.00 0.13 0.53 -0.51 4.01 4.16 3nnkL1 GLY 38 HA3 0.02 0.02 0.36 -0.51 4.01 3.90 3nnkL1 GLN 39 H -0.04 0.15 0.19 -0.55 8.47 8.23 3nnkL1 GLN 39 HA -0.16 0.12 0.34 -0.75 4.36 3.90 3nnkL1 GLN 39 HB2 -0.13 -0.02 0.19 -0.04 2.15 2.15 3nnkL1 GLN 39 HB3 -0.36 0.04 0.08 -0.04 2.02 1.73 3nnkL1 GLN 39 HG2 -0.43 0.08 0.09 -0.04 2.40 2.10 3nnkL1 GLN 39 HG3 -0.18 -0.06 0.14 -0.04 2.39 2.25 3nnkL1 GLN 39 HE21 -0.21 -0.03 -0.15 -0.04 6.97 6.54 3nnkL1 GLN 39 HE22 -0.06 -0.03 0.18 -0.04 7.69 7.74 3nnkL1 TYR 40 H 0.05 0.00 -0.16 -0.55 8.29 7.63 3nnkL1 TYR 40 HA -0.04 0.30 0.86 -0.75 4.56 4.92 3nnkL1 TYR 40 HB2 -0.00 -0.06 0.04 -0.04 3.06 2.99 3nnkL1 TYR 40 HB3 -0.01 0.06 0.15 -0.04 2.98 3.13 3nnkL1 TYR 40 HD2 -0.02 -0.03 0.00 -0.04 7.15 7.07 3nnkL1 TYR 40 HE2 0.03 0.11 0.02 -0.04 6.85 6.96 3nnkL1 ASP 41 H 0.03 0.21 -0.37 -0.55 8.40 7.72 3nnkL1 ASP 41 HA 0.04 0.16 0.56 -0.75 4.63 4.63 3nnkL1 ASP 41 HB2 0.03 -0.08 0.15 -0.04 2.71 2.78 3nnkL1 ASP 41 HB3 0.03 -0.05 0.12 -0.04 2.70 2.77 3nnkL1 PRO 42 HA 0.01 0.13 0.36 -0.51 4.44 4.43 3nnkL1 PRO 42 HB2 -0.03 -0.00 0.02 -0.04 2.28 2.22 3nnkL1 PRO 42 HB3 -0.02 0.08 0.10 -0.04 2.02 2.13 3nnkL1 PRO 42 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 3nnkL1 PRO 42 HG3 0.00 0.12 0.12 -0.04 2.03 2.23 3nnkL1 PRO 42 HD2 0.01 0.04 0.24 -0.04 3.68 3.93 3nnkL1 PRO 42 HD3 0.02 0.23 0.29 -0.04 3.65 4.16 3nnkL1 ALA 43 H -0.01 0.04 -0.42 -0.55 8.40 7.47 3nnkL1 ALA 43 HA -0.13 0.13 0.51 -0.75 4.34 4.09 3nnkL1 ALA 43 HB3 -0.02 0.01 0.01 -0.04 1.41 1.38 3nnkL1 MET 44 H 0.03 0.20 -0.14 -0.55 8.47 8.01 3nnkL1 MET 44 HA 0.20 0.03 0.42 -0.75 4.52 4.41 3nnkL1 MET 44 HB2 0.04 -0.03 0.06 -0.04 2.15 2.18 3nnkL1 MET 44 HB3 -0.03 0.14 0.06 -0.04 2.03 2.16 3nnkL1 MET 44 HG2 -0.12 0.07 0.04 -0.04 2.63 2.58 3nnkL1 MET 44 HG3 -0.15 0.02 -0.20 -0.04 2.56 2.20 3nnkL1 MET 44 HE3 -0.13 -0.01 -0.08 -0.04 2.10 1.84 3nnkL1 THR 45 H -0.02 0.40 -0.16 -0.55 8.28 7.95 3nnkL1 THR 45 HA -0.14 0.07 0.41 -0.75 4.39 3.98 3nnkL1 THR 45 HB -0.04 0.04 0.03 -0.04 4.32 4.31 3nnkL1 THR 45 HG23 -0.06 0.03 -0.00 -0.04 1.22 1.14 3nnkL1 HIS 46 H 0.03 0.26 -0.47 -0.55 8.41 7.69 3nnkL1 HIS 46 HA -0.05 0.07 0.61 -0.75 4.63 4.50 3nnkL1 HIS 46 HB2 -0.12 0.11 0.16 -0.04 3.26 3.37 3nnkL1 HIS 46 HB3 -0.30 0.11 0.18 -0.04 3.20 3.15 3nnkL1 HIS 46 HD2 -0.05 0.01 0.04 -0.04 6.97 6.93 3nnkL1 HIS 46 HE1 -0.08 -0.01 -0.04 -0.04 7.75 7.58 3nnkL1 TYR 47 H -0.02 0.50 -0.09 -0.55 8.29 8.14 3nnkL1 TYR 47 HA -0.07 0.01 0.51 -0.75 4.56 4.26 3nnkL1 TYR 47 HB2 0.10 0.14 0.16 -0.04 3.06 3.42 3nnkL1 TYR 47 HB3 0.12 -0.05 -0.01 -0.04 2.98 2.99 3nnkL1 TYR 47 HD2 0.07 -0.03 -0.03 -0.04 7.15 7.11 3nnkL1 TYR 47 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 3nnkL1 MET 48 H 0.03 0.47 -0.17 -0.55 8.47 8.25 3nnkL1 MET 48 HA 0.18 -0.02 0.51 -0.75 4.52 4.43 3nnkL1 MET 48 HB2 -0.19 0.11 0.18 -0.04 2.15 2.21 3nnkL1 MET 48 HB3 -0.37 0.03 0.04 -0.04 2.03 1.69 3nnkL1 MET 48 HG2 -0.99 -0.10 0.02 -0.04 2.63 1.53 3nnkL1 MET 48 HG3 -0.26 0.06 0.02 -0.04 2.56 2.34 3nnkL1 MET 48 HE3 -1.69 0.03 0.01 -0.04 2.10 0.41 3nnkL1 ASN 49 H 0.02 0.46 -0.18 -0.55 8.53 8.28 3nnkL1 ASN 49 HA 0.13 0.08 0.54 -0.75 4.76 4.76 3nnkL1 ASN 49 HB2 -0.06 0.16 0.21 -0.04 2.88 3.15 3nnkL1 ASN 49 HB3 0.00 -0.08 0.04 -0.04 2.79 2.71 3nnkL1 ASN 49 HD21 0.03 -0.03 -0.00 -0.04 7.03 6.99 3nnkL1 ASN 49 HD22 0.04 -0.07 0.06 -0.04 7.74 7.73 3nnkL1 GLU 50 H -0.03 0.42 -0.20 -0.55 8.60 8.24 3nnkL1 GLU 50 HA 0.00 0.01 0.42 -0.75 4.29 3.97 3nnkL1 GLU 50 HB2 0.08 0.10 0.17 -0.04 2.09 2.39 3nnkL1 GLU 50 HB3 0.04 -0.05 0.01 -0.04 1.99 1.95 3nnkL1 GLU 50 HG2 -0.15 -0.05 0.03 -0.04 2.34 2.13 3nnkL1 GLU 50 HG3 -0.51 0.25 0.05 -0.04 2.34 2.09 3nnkL1 VAL 51 H 0.20 0.54 -0.19 -0.55 8.24 8.24 3nnkL1 VAL 51 HA 0.23 -0.02 0.43 -0.75 4.13 4.02 3nnkL1 VAL 51 HB 0.46 0.19 0.17 -0.04 2.12 2.90 3nnkL1 VAL 51 HG13 0.33 -0.03 -0.20 -0.04 0.97 1.03 3nnkL1 VAL 51 HG23 0.28 0.03 0.02 -0.04 0.95 1.24 3nnkL1 MET 52 H 0.26 0.46 -0.17 -0.55 8.47 8.46 3nnkL1 MET 52 HA 0.13 0.07 0.39 -0.75 4.52 4.36 3nnkL1 MET 52 HB2 0.12 0.08 0.26 -0.04 2.15 2.56 3nnkL1 MET 52 HB3 0.08 0.01 0.15 -0.04 2.03 2.23 3nnkL1 MET 52 HG2 0.16 0.12 0.25 -0.04 2.63 3.11 3nnkL1 MET 52 HG3 0.41 0.28 0.24 -0.04 2.56 3.45 3nnkL1 MET 52 HE3 0.19 -0.02 0.04 -0.04 2.10 2.27 3nnkL1 ALA 53 H 0.08 0.60 -0.01 -0.55 8.40 8.53 3nnkL1 ALA 53 HA 0.03 0.01 0.38 -0.75 4.34 4.01 3nnkL1 ALA 53 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 3nnkL1 LEU 54 H 0.06 0.73 -0.14 -0.55 8.37 8.47 3nnkL1 LEU 54 HA -0.04 0.01 0.46 -0.75 4.35 4.02 3nnkL1 LEU 54 HB2 -0.02 0.10 0.16 -0.04 1.64 1.84 3nnkL1 LEU 54 HB3 -0.19 -0.11 -0.06 -0.04 1.64 1.23 3nnkL1 LEU 54 HG 0.00 0.12 0.04 -0.04 1.64 1.76 3nnkL1 LEU 54 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 3nnkL1 LEU 54 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 3nnkL1 TYR 55 H 0.18 0.76 -0.09 -0.55 8.29 8.59 3nnkL1 TYR 55 HA -0.05 -0.04 0.56 -0.75 4.56 4.27 3nnkL1 TYR 55 HB2 0.07 0.27 0.06 -0.04 3.06 3.42 3nnkL1 TYR 55 HB3 0.17 -0.07 -0.01 -0.04 2.98 3.03 3nnkL1 TYR 55 HD2 -0.19 0.09 -0.01 -0.04 7.15 7.00 3nnkL1 TYR 55 HE2 -0.07 0.00 -0.14 -0.04 6.85 6.61 3nnkL1 ARG 56 H 0.11 0.49 -0.36 -0.55 8.46 8.15 3nnkL1 ARG 56 HA 0.15 -0.04 0.51 -0.75 4.34 4.20 3nnkL1 ARG 56 HB2 0.03 0.20 0.13 -0.04 1.90 2.22 3nnkL1 ARG 56 HB3 0.03 0.14 0.02 -0.04 1.80 1.95 3nnkL1 ARG 56 HG2 0.05 -0.09 -0.14 -0.04 1.67 1.45 3nnkL1 ARG 56 HG3 0.06 0.34 -0.06 -0.04 1.67 1.97 3nnkL1 ARG 56 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 3nnkL1 ARG 56 HD3 -0.02 -0.11 -0.24 -0.04 3.22 2.81 3nnkL1 GLY 57 H 0.00 0.39 -0.16 -0.55 8.43 8.12 3nnkL1 GLY 57 HA2 -0.02 0.03 0.52 -0.51 4.01 4.04 3nnkL1 GLY 57 HA3 -0.04 0.09 0.33 -0.51 4.01 3.89 3nnkL1 VAL 58 H -0.09 0.30 -0.11 -0.55 8.24 7.79 3nnkL1 VAL 58 HA -0.12 0.06 0.53 -0.75 4.13 3.84 3nnkL1 VAL 58 HB -0.27 0.03 0.11 -0.04 2.12 1.94 3nnkL1 VAL 58 HG13 -0.23 -0.01 -0.11 -0.04 0.97 0.58 3nnkL1 VAL 58 HG23 -0.33 0.06 0.05 -0.04 0.95 0.69 3nnkL1 PHE 59 H 0.04 0.56 -0.12 -0.55 8.34 8.27 3nnkL1 PHE 59 HA -0.04 0.03 0.47 -0.75 4.62 4.32 3nnkL1 PHE 59 HB2 0.00 0.19 0.07 -0.04 3.15 3.37 3nnkL1 PHE 59 HB3 -0.04 -0.14 -0.08 -0.04 3.06 2.77 3nnkL1 PHE 59 HD2 0.02 0.09 -0.09 -0.04 7.28 7.25 3nnkL1 PHE 59 HE2 -0.06 -0.02 -0.30 -0.04 7.38 6.96 3nnkL1 PHE 59 HZ -0.07 0.19 -0.58 -0.04 7.32 6.81 3nnkL1 ARG 60 H 0.02 0.11 -0.85 -0.55 8.46 7.20 3nnkL1 ARG 60 HA -0.03 0.09 0.35 -0.75 4.34 3.99 3nnkL1 ARG 60 HB2 -0.12 0.25 0.27 -0.04 1.90 2.26 3nnkL1 ARG 60 HB3 -0.12 -0.19 0.31 -0.04 1.80 1.76 3nnkL1 ARG 60 HG2 -0.08 0.26 0.01 -0.04 1.67 1.82 3nnkL1 ARG 60 HG3 -0.14 -0.04 0.00 -0.04 1.67 1.46 3nnkL1 ARG 60 HD2 -0.09 -0.08 0.07 -0.04 3.22 3.07 3nnkL1 ARG 60 HD3 -0.07 0.06 0.08 -0.04 3.22 3.25 3nnkL1 THR 61 H 0.03 0.95 0.21 -0.55 8.28 8.93 3nnkL1 THR 61 HA -0.02 0.03 0.80 -0.75 4.39 4.45 3nnkL1 THR 61 HB -0.00 0.05 -0.32 -0.04 4.32 4.01 3nnkL1 THR 61 HG23 0.05 0.05 -0.15 -0.04 1.22 1.12 3nnkL1 GLU 62 H -0.02 0.05 0.12 -0.55 8.60 8.21 3nnkL1 GLU 62 HA -0.02 0.28 0.75 -0.75 4.29 4.55 3nnkL1 GLU 62 HB2 -0.02 -0.05 0.02 -0.04 2.09 2.00 3nnkL1 GLU 62 HB3 -0.03 0.02 0.10 -0.04 1.99 2.04 3nnkL1 GLU 62 HG2 -0.02 0.12 -0.06 -0.04 2.34 2.34 3nnkL1 GLU 62 HG3 -0.02 -0.06 -0.23 -0.04 2.34 1.99 3nnkL1 ASN 63 H -0.02 -0.06 -0.02 -0.55 8.53 7.88 3nnkL1 ASN 63 HA -0.04 -0.06 0.37 -0.75 4.76 4.28 3nnkL1 ASN 63 HB2 -0.04 0.00 -0.10 -0.04 2.88 2.70 3nnkL1 ASN 63 HB3 -0.01 0.17 -0.16 -0.04 2.79 2.75 3nnkL1 ASN 63 HD21 -0.04 0.11 -0.28 -0.04 7.03 6.78 3nnkL1 ASN 63 HD22 -0.09 -0.03 -0.44 -0.04 7.74 7.14 3nnkL1 ARG 64 H -0.15 0.06 0.20 -0.55 8.46 8.02 3nnkL1 ARG 64 HA -0.28 0.13 0.46 -0.75 4.34 3.89 3nnkL1 ARG 64 HB2 -0.32 0.02 0.17 -0.04 1.90 1.72 3nnkL1 ARG 64 HB3 -0.64 -0.07 0.14 -0.04 1.80 1.19 3nnkL1 ARG 64 HG2 -1.76 0.01 -0.15 -0.04 1.67 -0.27 3nnkL1 ARG 64 HG3 -0.60 0.03 0.07 -0.04 1.67 1.13 3nnkL1 ARG 64 HD2 -0.31 0.01 0.03 -0.04 3.22 2.91 3nnkL1 ARG 64 HD3 -0.39 -0.03 0.02 -0.04 3.22 2.78 3nnkL1 TRP 65 H -0.06 0.06 -0.25 -0.55 7.97 7.17 3nnkL1 TRP 65 HA -0.03 0.23 0.59 -0.75 4.62 4.66 3nnkL1 TRP 65 HB2 -0.04 0.00 0.13 -0.04 3.23 3.28 3nnkL1 TRP 65 HB3 -0.06 0.01 0.01 -0.04 3.23 3.15 3nnkL1 TRP 65 HD1 -0.01 -0.03 -0.04 -0.04 7.22 7.10 3nnkL1 TRP 65 HE1 0.01 0.01 -0.04 -0.04 10.20 10.14 3nnkL1 TRP 65 HE3 0.02 0.04 -0.09 -0.04 7.59 7.51 3nnkL1 TRP 65 HZ2 0.04 -0.01 -0.04 -0.04 7.44 7.39 3nnkL1 TRP 65 HZ3 0.12 0.02 -0.14 -0.04 7.13 7.10 3nnkL1 TRP 65 HH2 0.07 -0.08 0.04 -0.04 7.19 7.17 3nnkL1 THR 66 H 0.03 0.51 -0.01 -0.55 8.28 8.26 3nnkL1 THR 66 HA -0.05 0.15 0.92 -0.75 4.39 4.66 3nnkL1 THR 66 HB 0.06 0.07 0.07 -0.04 4.32 4.48 3nnkL1 THR 66 HG23 0.21 0.00 -0.20 -0.04 1.22 1.19 3nnkL1 MET 67 H -0.17 0.49 0.20 -0.55 8.47 8.44 3nnkL1 MET 67 HA -0.61 0.14 0.64 -0.75 4.52 3.93 3nnkL1 MET 67 HB2 -2.02 -0.07 0.09 -0.04 2.15 0.11 3nnkL1 MET 67 HB3 -0.57 0.12 -0.29 -0.04 2.03 1.25 3nnkL1 MET 67 HG2 -0.26 -0.05 -0.28 -0.04 2.63 2.00 3nnkL1 MET 67 HG3 -0.48 0.05 -0.31 -0.04 2.56 1.78 3nnkL1 MET 67 HE3 -0.14 0.00 -0.21 -0.04 2.10 1.71 3nnkL1 LEU 68 H -1.44 0.20 0.12 -0.55 8.37 6.70 3nnkL1 LEU 68 HA -0.21 0.21 0.95 -0.75 4.35 4.54 3nnkL1 LEU 68 HB2 0.26 -0.01 -0.02 -0.04 1.64 1.82 3nnkL1 LEU 68 HB3 0.06 -0.02 -0.14 -0.04 1.64 1.50 3nnkL1 LEU 68 HG -0.11 -0.00 -0.17 -0.04 1.64 1.31 3nnkL1 LEU 68 HD13 0.34 0.01 -0.10 -0.04 0.93 1.13 3nnkL1 LEU 68 HD23 -0.24 0.02 -0.19 -0.04 0.89 0.43 3nnkL1 VAL 69 H -0.03 0.73 0.26 -0.55 8.24 8.65 3nnkL1 VAL 69 HA 0.05 0.17 0.78 -0.75 4.13 4.38 3nnkL1 VAL 69 HB 0.04 -0.02 0.10 -0.04 2.12 2.21 3nnkL1 VAL 69 HG13 0.19 0.01 -0.39 -0.04 0.97 0.74 3nnkL1 VAL 69 HG23 0.00 0.02 -0.13 -0.04 0.95 0.80 3nnkL1 ASP 70 H 0.02 0.23 -0.00 -0.55 8.40 8.10 3nnkL1 ASP 70 HA 0.12 0.08 0.62 -0.75 4.63 4.70 3nnkL1 ASP 70 HB2 -0.01 0.04 0.19 -0.04 2.71 2.88 3nnkL1 ASP 70 HB3 0.12 0.03 0.10 -0.04 2.70 2.90 3nnkL1 GLY 71 H 0.10 0.37 0.28 -0.55 8.43 8.63 3nnkL1 GLY 71 HA2 0.10 0.03 0.31 -0.51 4.01 3.93 3nnkL1 GLY 71 HA3 0.18 0.05 0.32 -0.51 4.01 4.05 3nnkL1 THR 72 H 0.08 0.16 0.05 -0.55 8.28 8.01 3nnkL1 THR 72 HA 0.05 -0.09 0.37 -0.75 4.39 3.97 3nnkL1 THR 72 HB 0.05 -0.04 0.15 -0.04 4.32 4.44 3nnkL1 THR 72 HG23 0.05 0.04 0.02 -0.04 1.22 1.29 3nnkL1 SER 73 H 0.03 0.10 0.17 -0.55 8.46 8.23 3nnkL1 SER 73 HA 0.02 0.30 0.33 -0.75 4.49 4.39 3nnkL1 SER 73 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.93 3nnkL1 SER 73 HB3 -0.01 0.02 -0.06 -0.04 3.93 3.83 3nnkL1 ARG 74 H 0.04 0.10 -0.21 -0.55 8.46 7.83 3nnkL1 ARG 74 HA 0.01 0.05 0.42 -0.75 4.34 4.07 3nnkL1 ARG 74 HB2 0.03 0.05 0.05 -0.04 1.90 1.99 3nnkL1 ARG 74 HB3 0.06 -0.01 0.02 -0.04 1.80 1.83 3nnkL1 ARG 74 HG2 0.04 0.00 -0.21 -0.04 1.67 1.46 3nnkL1 ARG 74 HG3 0.03 0.08 -0.11 -0.04 1.67 1.63 3nnkL1 ARG 74 HD2 0.07 -0.11 -0.03 -0.04 3.22 3.11 3nnkL1 ARG 74 HD3 0.06 0.05 -0.07 -0.04 3.22 3.22 3nnkL1 ALA 75 H 0.04 0.38 -0.39 -0.55 8.40 7.88 3nnkL1 ALA 75 HA -0.13 0.07 0.49 -0.75 4.34 4.01 3nnkL1 ALA 75 HB3 0.28 0.06 -0.16 -0.04 1.41 1.54 3nnkL1 GLY 76 H 0.01 0.36 -0.28 -0.55 8.43 7.98 3nnkL1 GLY 76 HA2 -0.01 0.07 0.39 -0.51 4.01 3.94 3nnkL1 GLY 76 HA3 0.01 0.11 0.24 -0.51 4.01 3.86 3nnkL1 ILE 77 H -0.03 0.20 -0.17 -0.55 8.25 7.70 3nnkL1 ILE 77 HA -0.01 0.06 0.42 -0.75 4.18 3.89 3nnkL1 ILE 77 HB -0.04 0.11 0.08 -0.04 1.89 2.01 3nnkL1 ILE 77 HG12 0.17 -0.01 -0.04 -0.04 1.49 1.56 3nnkL1 ILE 77 HG13 0.04 0.12 0.01 -0.04 1.21 1.34 3nnkL1 ILE 77 HG23 -0.04 0.00 -0.16 -0.04 0.93 0.70 3nnkL1 ILE 77 HD13 0.06 -0.03 -0.08 -0.04 0.88 0.79 3nnkL1 GLU 78 H -0.21 0.58 -0.17 -0.55 8.60 8.25 3nnkL1 GLU 78 HA -0.21 0.03 0.27 -0.75 4.29 3.63 3nnkL1 GLU 78 HB2 -0.27 0.06 0.10 -0.04 2.09 1.94 3nnkL1 GLU 78 HB3 -0.86 0.04 0.04 -0.04 1.99 1.17 3nnkL1 GLU 78 HG2 -0.23 0.02 -0.10 -0.04 2.34 1.98 3nnkL1 GLU 78 HG3 -0.14 0.00 -0.02 -0.04 2.34 2.14 3nnkL1 ALA 79 H -0.49 0.56 -0.25 -0.55 8.40 7.67 3nnkL1 ALA 79 HA -0.13 0.04 0.33 -0.75 4.34 3.83 3nnkL1 ALA 79 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 3nnkL1 ILE 80 H -0.13 0.41 -0.28 -0.55 8.25 7.69 3nnkL1 ILE 80 HA -0.08 0.02 0.43 -0.75 4.18 3.80 3nnkL1 ILE 80 HB -0.17 0.10 0.07 -0.04 1.89 1.84 3nnkL1 ILE 80 HG12 -0.04 -0.03 -0.07 -0.04 1.49 1.31 3nnkL1 ILE 80 HG13 -0.05 0.02 -0.04 -0.04 1.21 1.10 3nnkL1 ILE 80 HG23 -0.12 -0.02 -0.19 -0.04 0.93 0.56 3nnkL1 ILE 80 HD13 0.08 -0.03 -0.18 -0.04 0.88 0.70 3nnkL1 LEU 81 H -0.21 0.51 -0.19 -0.55 8.37 7.94 3nnkL1 LEU 81 HA -0.17 0.02 0.36 -0.75 4.35 3.80 3nnkL1 LEU 81 HB2 -0.16 0.01 0.01 -0.04 1.64 1.46 3nnkL1 LEU 81 HB3 -0.12 0.02 -0.15 -0.04 1.64 1.35 3nnkL1 LEU 81 HG -0.31 0.11 -0.13 -0.04 1.64 1.27 3nnkL1 LEU 81 HD13 -0.13 -0.04 -0.14 -0.04 0.93 0.58 3nnkL1 LEU 81 HD23 -0.47 -0.03 -0.18 -0.04 0.89 0.17 3nnkL1 VAL 82 H -0.10 0.80 -0.00 -0.55 8.24 8.38 3nnkL1 VAL 82 HA -0.00 0.16 0.47 -0.75 4.13 4.00 3nnkL1 VAL 82 HB 0.04 -0.01 -0.16 -0.04 2.12 1.95 3nnkL1 VAL 82 HG13 0.09 -0.00 -0.03 -0.04 0.97 0.99 3nnkL1 VAL 82 HG23 -0.04 0.13 -0.07 -0.04 0.95 0.92 3nnkL1 SER 83 H -0.05 0.21 -0.51 -0.55 8.46 7.56 3nnkL1 SER 83 HA -0.03 0.08 0.57 -0.75 4.49 4.37 3nnkL1 SER 83 HB2 -0.05 0.10 0.11 -0.04 3.95 4.06 3nnkL1 SER 83 HB3 -0.05 -0.12 0.04 -0.04 3.93 3.75 3nnkL1 ALA 84 H -0.05 0.28 -0.17 -0.55 8.40 7.91 3nnkL1 ALA 84 HA -0.02 0.09 0.58 -0.75 4.34 4.23 3nnkL1 ALA 84 HB3 -0.04 -0.04 0.01 -0.04 1.41 1.29 3nnkL1 ILE 85 H -0.02 0.36 -0.17 -0.55 8.25 7.88 3nnkL1 ILE 85 HA 0.00 0.05 0.65 -0.75 4.18 4.13 3nnkL1 ILE 85 HB -0.01 0.11 0.09 -0.04 1.89 2.04 3nnkL1 ILE 85 HG12 -0.01 -0.02 -0.16 -0.04 1.49 1.26 3nnkL1 ILE 85 HG13 -0.04 -0.12 -0.13 -0.04 1.21 0.87 3nnkL1 ILE 85 HG23 0.01 -0.00 -0.29 -0.04 0.93 0.61 3nnkL1 ILE 85 HD13 -0.05 -0.03 -0.10 -0.04 0.88 0.66 3nnkL1 ARG 86 H 0.02 0.09 0.13 -0.55 8.46 8.16 3nnkL1 ARG 86 HA 0.09 0.19 0.72 -0.75 4.34 4.59 3nnkL1 ARG 86 HB2 0.03 -0.06 0.06 -0.04 1.90 1.89 3nnkL1 ARG 86 HB3 0.06 0.02 0.08 -0.04 1.80 1.91 3nnkL1 ARG 86 HG2 0.03 -0.08 -0.01 -0.04 1.67 1.57 3nnkL1 ARG 86 HG3 0.03 0.10 -0.13 -0.04 1.67 1.63 3nnkL1 ARG 86 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 3nnkL1 ARG 86 HD3 0.01 0.10 -0.09 -0.04 3.22 3.20 3nnkL1 PRO 87 HA -0.00 0.28 0.53 -0.51 4.44 4.74 3nnkL1 PRO 87 HB2 0.01 -0.06 0.10 -0.04 2.28 2.29 3nnkL1 PRO 87 HB3 -0.05 -0.01 0.14 -0.04 2.02 2.05 3nnkL1 PRO 87 HG2 0.03 -0.04 0.11 -0.04 2.03 2.09 3nnkL1 PRO 87 HG3 -0.12 0.07 0.11 -0.04 2.03 2.04 3nnkL1 PRO 87 HD2 0.18 0.02 0.22 -0.04 3.68 4.06 3nnkL1 PRO 87 HD3 0.22 0.23 0.23 -0.04 3.65 4.29 3nnkL1 GLY 88 H -0.00 0.88 0.45 -0.55 8.43 9.21 3nnkL1 GLY 88 HA2 0.00 -0.06 0.38 -0.51 4.01 3.82 3nnkL1 GLY 88 HA3 0.01 0.06 0.55 -0.51 4.01 4.12 3nnkL1 ASP 89 H 0.02 0.49 -0.15 -0.55 8.40 8.21 3nnkL1 ASP 89 HA 0.02 0.03 0.53 -0.75 4.63 4.46 3nnkL1 ASP 89 HB2 0.02 0.10 0.10 -0.04 2.71 2.89 3nnkL1 ASP 89 HB3 0.02 -0.01 0.01 -0.04 2.70 2.68 3nnkL1 LYS 90 H 0.03 0.12 0.26 -0.55 8.42 8.28 3nnkL1 LYS 90 HA 0.11 0.26 0.79 -0.75 4.32 4.73 3nnkL1 LYS 90 HB2 0.01 -0.01 0.21 -0.04 1.87 2.04 3nnkL1 LYS 90 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 3nnkL1 LYS 90 HG2 0.17 -0.02 0.04 -0.04 1.46 1.60 3nnkL1 LYS 90 HG3 0.05 -0.00 0.09 -0.04 1.46 1.56 3nnkL1 LYS 90 HD2 -0.14 0.07 -0.02 -0.04 1.69 1.56 3nnkL1 LYS 90 HD3 0.02 -0.09 0.03 -0.04 1.68 1.60 3nnkL1 LYS 90 HE2 -0.00 -0.12 0.07 -0.04 2.99 2.90 3nnkL1 LYS 90 HE3 -0.03 0.10 0.10 -0.04 2.99 3.12 3nnkL1 VAL 91 H 0.17 0.52 0.32 -0.55 8.24 8.70 3nnkL1 VAL 91 HA 0.04 0.07 0.97 -0.75 4.13 4.46 3nnkL1 VAL 91 HB 0.03 0.10 -0.15 -0.04 2.12 2.06 3nnkL1 VAL 91 HG13 0.02 -0.03 -0.24 -0.04 0.97 0.68 3nnkL1 VAL 91 HG23 0.01 0.01 -0.20 -0.04 0.95 0.73 3nnkL1 LEU 92 H 0.03 0.66 0.33 -0.55 8.37 8.84 3nnkL1 LEU 92 HA 0.05 0.30 1.02 -0.75 4.35 4.97 3nnkL1 LEU 92 HB2 -0.03 0.02 -0.05 -0.04 1.64 1.54 3nnkL1 LEU 92 HB3 -0.01 0.02 0.16 -0.04 1.64 1.77 3nnkL1 LEU 92 HG -0.06 -0.07 -0.31 -0.04 1.64 1.17 3nnkL1 LEU 92 HD13 -0.01 0.02 -0.26 -0.04 0.93 0.63 3nnkL1 LEU 92 HD23 -0.08 0.00 -0.18 -0.04 0.89 0.59 3nnkL1 VAL 93 H 0.02 0.64 0.31 -0.55 8.24 8.66 3nnkL1 VAL 93 HA 0.01 0.41 1.01 -0.75 4.13 4.81 3nnkL1 VAL 93 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 3nnkL1 VAL 93 HG13 0.00 0.01 -0.16 -0.04 0.97 0.79 3nnkL1 VAL 93 HG23 0.03 -0.00 -0.30 -0.04 0.95 0.63 3nnkL1 PRO 94 HA -0.36 0.12 0.82 -0.51 4.44 4.51 3nnkL1 PRO 94 HB2 -0.57 -0.04 0.09 -0.04 2.28 1.72 3nnkL1 PRO 94 HB3 -1.24 -0.01 0.01 -0.04 2.02 0.74 3nnkL1 PRO 94 HG2 -0.13 0.02 -0.00 -0.04 2.03 1.87 3nnkL1 PRO 94 HG3 -0.23 0.04 -0.07 -0.04 2.03 1.73 3nnkL1 PRO 94 HD2 0.01 0.13 0.24 -0.04 3.68 4.02 3nnkL1 PRO 94 HD3 -0.03 0.23 0.02 -0.04 3.65 3.83 3nnkL1 VAL 95 H 0.16 0.68 0.35 -0.55 8.24 8.88 3nnkL1 VAL 95 HA 0.01 -0.05 0.67 -0.75 4.13 4.01 3nnkL1 VAL 95 HB 0.06 0.09 0.14 -0.04 2.12 2.38 3nnkL1 VAL 95 HG13 -0.33 -0.05 -0.11 -0.04 0.97 0.43 3nnkL1 VAL 95 HG23 -0.10 0.06 -0.16 -0.04 0.95 0.71 3nnkL1 PHE 96 H -0.33 0.01 0.23 -0.55 8.34 7.70 3nnkL1 PHE 96 HA 0.05 0.34 0.72 -0.75 4.62 4.97 3nnkL1 PHE 96 HB2 -0.08 0.22 0.18 -0.04 3.15 3.43 3nnkL1 PHE 96 HB3 -0.03 -0.00 -0.09 -0.04 3.06 2.89 3nnkL1 PHE 96 HD2 0.21 0.03 -0.16 -0.04 7.28 7.32 3nnkL1 PHE 96 HE2 0.06 0.06 -0.01 -0.04 7.38 7.44 3nnkL1 PHE 96 HZ 0.05 0.24 -0.17 -0.04 7.32 7.40 3nnkL1 GLY 97 H -0.33 0.10 0.18 -0.55 8.43 7.83 3nnkL1 GLY 97 HA2 -1.66 0.23 0.39 -0.51 4.01 2.46 3nnkL1 GLY 97 HA3 -0.73 -0.02 0.36 -0.51 4.01 3.11 3nnkL1 ARG 98 H -0.70 0.22 0.13 -0.55 8.46 7.55 3nnkL1 ARG 98 HA 0.23 0.16 0.39 -0.75 4.34 4.36 3nnkL1 ARG 98 HB2 0.04 0.13 0.13 -0.04 1.90 2.16 3nnkL1 ARG 98 HB3 -0.43 -0.10 0.13 -0.04 1.80 1.36 3nnkL1 ARG 98 HG2 -0.13 0.02 0.01 -0.04 1.67 1.53 3nnkL1 ARG 98 HG3 -0.11 0.08 -0.01 -0.04 1.67 1.58 3nnkL1 ARG 98 HD2 -1.28 0.00 -0.09 -0.04 3.22 1.81 3nnkL1 ARG 98 HD3 -1.14 -0.07 -0.52 -0.04 3.22 1.45 3nnkL1 PHE 99 H -0.12 0.04 -0.19 -0.55 8.34 7.52 3nnkL1 PHE 99 HA -0.00 0.13 0.46 -0.75 4.62 4.45 3nnkL1 PHE 99 HB2 -0.13 -0.02 0.02 -0.04 3.15 2.98 3nnkL1 PHE 99 HB3 -0.04 0.06 0.06 -0.04 3.06 3.10 3nnkL1 PHE 99 HD2 -0.04 -0.08 0.03 -0.04 7.28 7.15 3nnkL1 PHE 99 HE2 0.02 0.02 -0.03 -0.04 7.38 7.36 3nnkL1 PHE 99 HZ 0.06 0.12 -0.05 -0.04 7.32 7.40 3nnkL1 GLY 100 H -0.14 0.20 -0.32 -0.55 8.43 7.62 3nnkL1 GLY 100 HA2 -0.06 0.14 0.54 -0.51 4.01 4.12 3nnkL1 GLY 100 HA3 -0.18 0.02 0.29 -0.51 4.01 3.64 3nnkL1 HIS 101 H 0.02 0.28 -0.15 -0.55 8.41 8.01 3nnkL1 HIS 101 HA 0.04 0.12 0.46 -0.75 4.63 4.49 3nnkL1 HIS 101 HB2 0.02 0.18 0.13 -0.04 3.26 3.55 3nnkL1 HIS 101 HB3 0.03 0.02 0.01 -0.04 3.20 3.21 3nnkL1 HIS 101 HD2 0.19 -0.05 -0.10 -0.04 6.97 6.96 3nnkL1 HIS 101 HE1 0.10 0.05 -0.06 -0.04 7.75 7.80 3nnkL1 LEU 102 H 0.09 0.17 -0.26 -0.55 8.37 7.82 3nnkL1 LEU 102 HA 0.06 0.08 0.44 -0.75 4.35 4.17 3nnkL1 LEU 102 HB2 0.10 0.00 0.07 -0.04 1.64 1.77 3nnkL1 LEU 102 HB3 0.17 0.15 0.12 -0.04 1.64 2.04 3nnkL1 LEU 102 HG 0.09 0.03 -0.29 -0.04 1.64 1.43 3nnkL1 LEU 102 HD13 0.07 -0.00 -0.01 -0.04 0.93 0.94 3nnkL1 LEU 102 HD23 0.26 -0.02 -0.04 -0.04 0.89 1.05 3nnkL1 LEU 103 H 0.06 0.33 -0.32 -0.55 8.37 7.89 3nnkL1 LEU 103 HA 0.02 -0.00 0.36 -0.75 4.35 3.98 3nnkL1 LEU 103 HB2 0.03 0.17 -0.02 -0.04 1.64 1.78 3nnkL1 LEU 103 HB3 0.05 0.02 -0.09 -0.04 1.64 1.58 3nnkL1 LEU 103 HG 0.08 0.19 0.06 -0.04 1.64 1.93 3nnkL1 LEU 103 HD13 0.13 0.00 -0.36 -0.04 0.93 0.66 3nnkL1 LEU 103 HD23 0.14 -0.04 -0.12 -0.04 0.89 0.83 3nnkL1 CYS 104 H 0.02 0.30 -0.34 -0.55 8.50 7.94 3nnkL1 CYS 104 HA 0.01 0.08 0.38 -0.75 4.58 4.30 3nnkL1 CYS 104 HB2 0.06 0.12 0.09 -0.04 2.97 3.20 3nnkL1 CYS 104 HB3 0.03 0.00 -0.03 -0.04 2.97 2.93 3nnkL1 GLU 105 H 0.04 0.36 -0.29 -0.55 8.60 8.16 3nnkL1 GLU 105 HA 0.01 0.08 0.51 -0.75 4.29 4.14 3nnkL1 GLU 105 HB2 0.03 0.06 0.17 -0.04 2.09 2.31 3nnkL1 GLU 105 HB3 0.01 -0.02 -0.07 -0.04 1.99 1.86 3nnkL1 GLU 105 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 3nnkL1 GLU 105 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.24 3nnkL1 ILE 106 H 0.00 0.54 -0.03 -0.55 8.25 8.21 3nnkL1 ILE 106 HA -0.02 0.02 0.36 -0.75 4.18 3.79 3nnkL1 ILE 106 HB -0.04 0.04 0.04 -0.04 1.89 1.89 3nnkL1 ILE 106 HG12 -0.04 -0.03 -0.03 -0.04 1.49 1.36 3nnkL1 ILE 106 HG13 -0.00 0.08 0.05 -0.04 1.21 1.29 3nnkL1 ILE 106 HG23 -0.09 -0.00 -0.21 -0.04 0.93 0.58 3nnkL1 ILE 106 HD13 -0.01 -0.05 -0.13 -0.04 0.88 0.64 3nnkL1 ALA 107 H -0.02 0.50 -0.23 -0.55 8.40 8.10 3nnkL1 ALA 107 HA -0.03 0.05 0.26 -0.75 4.34 3.87 3nnkL1 ALA 107 HB3 -0.02 0.02 -0.05 -0.04 1.41 1.32 3nnkL1 ARG 108 H -0.01 0.43 -0.33 -0.55 8.46 8.00 3nnkL1 ARG 108 HA -0.02 0.10 0.48 -0.75 4.34 4.15 3nnkL1 ARG 108 HB2 -0.01 0.06 0.17 -0.04 1.90 2.09 3nnkL1 ARG 108 HB3 -0.01 0.11 0.24 -0.04 1.80 2.10 3nnkL1 ARG 108 HG2 -0.01 -0.03 -0.13 -0.04 1.67 1.46 3nnkL1 ARG 108 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.65 3nnkL1 ARG 108 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 3nnkL1 ARG 108 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 3nnkL1 ARG 109 H -0.01 0.55 -0.16 -0.55 8.46 8.29 3nnkL1 ARG 109 HA -0.02 0.04 0.47 -0.75 4.34 4.08 3nnkL1 ARG 109 HB2 -0.01 0.03 0.06 -0.04 1.90 1.94 3nnkL1 ARG 109 HB3 -0.00 -0.06 0.14 -0.04 1.80 1.83 3nnkL1 ARG 109 HG2 -0.01 -0.06 -0.02 -0.04 1.67 1.54 3nnkL1 ARG 109 HG3 -0.01 0.30 0.04 -0.04 1.67 1.96 3nnkL1 ARG 109 HD2 0.00 -0.06 -0.04 -0.04 3.22 3.08 3nnkL1 ARG 109 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 3nnkL1 CYS 110 H -0.02 0.33 -0.61 -0.55 8.50 7.66 3nnkL1 CYS 110 HA 0.01 0.10 0.74 -0.75 4.58 4.67 3nnkL1 CYS 110 HB2 -0.02 0.09 -0.02 -0.04 2.97 2.98 3nnkL1 CYS 110 HB3 0.00 0.10 0.05 -0.04 2.97 3.08 3nnkL1 ARG 111 H -0.03 0.29 -0.32 -0.55 8.46 7.85 3nnkL1 ARG 111 HA -0.03 0.09 0.35 -0.75 4.34 3.99 3nnkL1 ARG 111 HB2 -0.07 0.18 -0.05 -0.04 1.90 1.92 3nnkL1 ARG 111 HB3 -0.05 -0.13 0.26 -0.04 1.80 1.84 3nnkL1 ARG 111 HG2 -0.06 -0.01 0.04 -0.04 1.67 1.60 3nnkL1 ARG 111 HG3 -0.09 0.04 -0.13 -0.04 1.67 1.45 3nnkL1 ARG 111 HD2 -0.11 -0.04 0.03 -0.04 3.22 3.06 3nnkL1 ARG 111 HD3 -0.11 -0.05 0.00 -0.04 3.22 3.02 3nnkL1 ALA 112 H -0.02 0.35 -0.03 -0.55 8.40 8.16 3nnkL1 ALA 112 HA 0.00 0.08 0.83 -0.75 4.34 4.50 3nnkL1 ALA 112 HB3 -0.00 0.02 -0.21 -0.04 1.41 1.19 3nnkL1 GLU 113 H 0.01 0.43 -0.03 -0.55 8.60 8.47 3nnkL1 GLU 113 HA -0.05 0.02 0.67 -0.75 4.29 4.18 3nnkL1 GLU 113 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 3nnkL1 GLU 113 HB3 0.07 0.02 0.04 -0.04 1.99 2.08 3nnkL1 GLU 113 HG2 -0.20 -0.02 -0.26 -0.04 2.34 1.82 3nnkL1 GLU 113 HG3 -0.09 -0.02 -0.02 -0.04 2.34 2.16 3nnkL1 VAL 114 H -0.08 0.17 0.13 -0.55 8.24 7.91 3nnkL1 VAL 114 HA 0.01 0.14 0.65 -0.75 4.13 4.17 3nnkL1 VAL 114 HB -0.04 -0.05 0.12 -0.04 2.12 2.10 3nnkL1 VAL 114 HG13 -0.00 -0.03 -0.15 -0.04 0.97 0.75 3nnkL1 VAL 114 HG23 -0.01 0.10 -0.13 -0.04 0.95 0.86 3nnkL1 HIS 115 H 0.12 0.96 0.48 -0.55 8.41 9.43 3nnkL1 HIS 115 HA 0.00 0.12 0.92 -0.75 4.63 4.92 3nnkL1 HIS 115 HB2 -0.01 0.03 0.05 -0.04 3.26 3.29 3nnkL1 HIS 115 HB3 -0.01 -0.03 0.02 -0.04 3.20 3.13 3nnkL1 HIS 115 HD2 -0.01 -0.01 -0.08 -0.04 6.97 6.82 3nnkL1 HIS 115 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 3nnkL1 THR 116 H 0.08 0.24 0.19 -0.55 8.28 8.24 3nnkL1 THR 116 HA 0.02 0.18 1.04 -0.75 4.39 4.87 3nnkL1 THR 116 HB 0.04 0.04 0.05 -0.04 4.32 4.41 3nnkL1 THR 116 HG23 0.01 -0.00 -0.22 -0.04 1.22 0.97 3nnkL1 ILE 117 H -0.01 0.29 0.23 -0.55 8.25 8.20 3nnkL1 ILE 117 HA 0.11 0.20 0.68 -0.75 4.18 4.42 3nnkL1 ILE 117 HB 0.25 0.01 -0.03 -0.04 1.89 2.08 3nnkL1 ILE 117 HG12 -0.12 0.02 -0.10 -0.04 1.49 1.24 3nnkL1 ILE 117 HG13 -0.37 -0.11 0.04 -0.04 1.21 0.73 3nnkL1 ILE 117 HG23 0.04 0.03 -0.02 -0.04 0.93 0.94 3nnkL1 ILE 117 HD13 -0.20 0.01 -0.16 -0.04 0.88 0.49 3nnkL1 GLU 118 H 0.21 0.23 0.12 -0.55 8.60 8.62 3nnkL1 GLU 118 HA 0.40 0.31 1.10 -0.75 4.29 5.36 3nnkL1 GLU 118 HB2 0.13 -0.02 0.02 -0.04 2.09 2.18 3nnkL1 GLU 118 HB3 0.16 0.06 -0.08 -0.04 1.99 2.09 3nnkL1 GLU 118 HG2 0.15 0.03 -0.10 -0.04 2.34 2.38 3nnkL1 GLU 118 HG3 0.13 -0.07 -0.41 -0.04 2.34 1.95 3nnkL1 VAL 119 H 0.01 0.45 0.23 -0.55 8.24 8.38 3nnkL1 VAL 119 HA -0.08 0.17 0.58 -0.75 4.13 4.05 3nnkL1 VAL 119 HB -0.26 0.05 -0.01 -0.04 2.12 1.87 3nnkL1 VAL 119 HG13 -0.57 -0.01 -0.18 -0.04 0.97 0.17 3nnkL1 VAL 119 HG23 -0.76 -0.00 -0.31 -0.04 0.95 -0.16 3nnkL1 PRO 120 HA 0.26 0.08 0.54 -0.51 4.44 4.81 3nnkL1 PRO 120 HB2 0.11 0.18 -0.06 -0.04 2.28 2.47 3nnkL1 PRO 120 HB3 0.07 0.02 0.04 -0.04 2.02 2.11 3nnkL1 PRO 120 HG2 0.02 0.01 -0.06 -0.04 2.03 1.95 3nnkL1 PRO 120 HG3 0.02 0.06 0.01 -0.04 2.03 2.07 3nnkL1 PRO 120 HD2 -0.05 0.07 0.14 -0.04 3.68 3.80 3nnkL1 PRO 120 HD3 0.00 0.15 0.09 -0.04 3.65 3.85 3nnkL1 TRP 121 H 0.64 0.09 0.13 -0.55 7.97 8.29 3nnkL1 TRP 121 HA 0.16 0.09 0.71 -0.75 4.62 4.83 3nnkL1 TRP 121 HB2 0.24 0.01 0.10 -0.04 3.23 3.54 3nnkL1 TRP 121 HB3 0.40 0.04 0.06 -0.04 3.23 3.68 3nnkL1 TRP 121 HD1 0.11 -0.02 -0.04 -0.04 7.22 7.23 3nnkL1 TRP 121 HE1 0.15 0.01 -0.20 -0.04 10.20 10.12 3nnkL1 TRP 121 HE3 0.03 0.12 -0.05 -0.04 7.59 7.65 3nnkL1 TRP 121 HZ2 0.11 0.01 -0.18 -0.04 7.44 7.34 3nnkL1 TRP 121 HZ3 -0.01 0.12 0.02 -0.04 7.13 7.22 3nnkL1 TRP 121 HH2 -0.01 0.00 0.02 -0.04 7.19 7.17 3nnkL1 GLY 122 H -0.30 0.11 -0.02 -0.55 8.43 7.68 3nnkL1 GLY 122 HA2 0.17 0.07 0.56 -0.51 4.01 4.30 3nnkL1 GLY 122 HA3 -0.09 0.11 0.36 -0.51 4.01 3.88 3nnkL1 GLU 123 H 0.03 0.66 0.32 -0.55 8.60 9.07 3nnkL1 GLU 123 HA -0.10 0.10 0.87 -0.75 4.29 4.41 3nnkL1 GLU 123 HB2 -0.09 0.10 0.02 -0.04 2.09 2.08 3nnkL1 GLU 123 HB3 -0.14 -0.03 0.14 -0.04 1.99 1.92 3nnkL1 GLU 123 HG2 -0.08 0.00 -0.06 -0.04 2.34 2.16 3nnkL1 GLU 123 HG3 -0.05 -0.01 -0.32 -0.04 2.34 1.92 3nnkL1 VAL 124 H -0.23 0.19 0.17 -0.55 8.24 7.82 3nnkL1 VAL 124 HA -0.49 0.13 0.82 -0.75 4.13 3.84 3nnkL1 VAL 124 HB -0.32 -0.04 -0.11 -0.04 2.12 1.61 3nnkL1 VAL 124 HG13 -0.67 0.07 -0.07 -0.04 0.97 0.26 3nnkL1 VAL 124 HG23 -0.49 0.04 -0.08 -0.04 0.95 0.38 3nnkL1 PHE 125 H -0.18 0.11 0.09 -0.55 8.34 7.80 3nnkL1 PHE 125 HA -0.11 0.11 0.50 -0.75 4.62 4.37 3nnkL1 PHE 125 HB2 -0.15 0.03 0.01 -0.04 3.15 3.00 3nnkL1 PHE 125 HB3 -0.08 -0.01 -0.00 -0.04 3.06 2.93 3nnkL1 PHE 125 HD2 -0.08 -0.03 -0.11 -0.04 7.28 7.03 3nnkL1 PHE 125 HE2 0.23 -0.05 -0.68 -0.04 7.38 6.83 3nnkL1 PHE 125 HZ 0.11 0.25 -0.21 -0.04 7.32 7.42 3nnkL1 THR 126 H 0.12 0.11 0.17 -0.55 8.28 8.13 3nnkL1 THR 126 HA -0.05 0.29 0.82 -0.75 4.39 4.71 3nnkL1 THR 126 HB 0.01 -0.04 0.15 -0.04 4.32 4.40 3nnkL1 THR 126 HG23 -0.01 -0.06 -0.01 -0.04 1.22 1.10 3nnkL1 PRO 127 HA -0.06 0.10 0.39 -0.51 4.44 4.36 3nnkL1 PRO 127 HB2 -0.04 0.02 0.04 -0.04 2.28 2.26 3nnkL1 PRO 127 HB3 -0.06 0.09 -0.01 -0.04 2.02 2.00 3nnkL1 PRO 127 HG2 -0.05 0.08 0.07 -0.04 2.03 2.09 3nnkL1 PRO 127 HG3 -0.07 0.02 0.01 -0.04 2.03 1.95 3nnkL1 PRO 127 HD2 -0.04 0.11 0.23 -0.04 3.68 3.94 3nnkL1 PRO 127 HD3 -0.06 0.27 0.16 -0.04 3.65 3.98 3nnkL1 ASP 128 H -0.02 0.14 -0.16 -0.55 8.40 7.82 3nnkL1 ASP 128 HA -0.01 0.11 0.43 -0.75 4.63 4.41 3nnkL1 ASP 128 HB2 -0.01 -0.03 0.05 -0.04 2.71 2.68 3nnkL1 ASP 128 HB3 -0.01 0.06 -0.04 -0.04 2.70 2.68 3nnkL1 GLN 129 H 0.01 0.07 -0.30 -0.55 8.47 7.71 3nnkL1 GLN 129 HA 0.02 0.09 0.38 -0.75 4.36 4.09 3nnkL1 GLN 129 HB2 0.13 0.01 0.21 -0.04 2.15 2.45 3nnkL1 GLN 129 HB3 0.18 0.04 -0.02 -0.04 2.02 2.18 3nnkL1 GLN 129 HG2 0.05 0.07 0.03 -0.04 2.40 2.51 3nnkL1 GLN 129 HG3 0.03 -0.06 0.05 -0.04 2.39 2.37 3nnkL1 GLN 129 HE21 -0.05 0.06 0.01 -0.04 6.97 6.95 3nnkL1 GLN 129 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 3nnkL1 VAL 130 H -0.02 0.40 -0.13 -0.55 8.24 7.95 3nnkL1 VAL 130 HA -0.09 0.07 0.44 -0.75 4.13 3.79 3nnkL1 VAL 130 HB -0.14 0.02 0.01 -0.04 2.12 1.97 3nnkL1 VAL 130 HG13 -0.16 0.02 -0.06 -0.04 0.97 0.73 3nnkL1 VAL 130 HG23 -0.10 0.05 -0.07 -0.04 0.95 0.78 3nnkL1 GLU 131 H -0.05 0.37 -0.20 -0.55 8.60 8.17 3nnkL1 GLU 131 HA -0.12 0.08 0.49 -0.75 4.29 3.97 3nnkL1 GLU 131 HB2 -0.01 0.03 0.10 -0.04 2.09 2.16 3nnkL1 GLU 131 HB3 -0.03 0.03 0.14 -0.04 1.99 2.10 3nnkL1 GLU 131 HG2 -0.04 0.01 -0.20 -0.04 2.34 2.06 3nnkL1 GLU 131 HG3 -0.04 0.02 0.02 -0.04 2.34 2.30 3nnkL1 ASP 132 H -0.05 0.60 -0.04 -0.55 8.40 8.37 3nnkL1 ASP 132 HA -0.07 0.03 0.42 -0.75 4.63 4.25 3nnkL1 ASP 132 HB2 -0.02 0.12 0.13 -0.04 2.71 2.90 3nnkL1 ASP 132 HB3 -0.03 -0.02 0.00 -0.04 2.70 2.62 3nnkL1 ALA 133 H -0.06 0.29 -0.40 -0.55 8.40 7.68 3nnkL1 ALA 133 HA -0.06 0.05 0.50 -0.75 4.34 4.08 3nnkL1 ALA 133 HB3 -0.06 0.02 0.03 -0.04 1.41 1.37 3nnkL1 VAL 134 H -0.14 0.59 -0.03 -0.55 8.24 8.10 3nnkL1 VAL 134 HA -0.15 -0.01 0.37 -0.75 4.13 3.59 3nnkL1 VAL 134 HB -0.26 0.00 0.21 -0.04 2.12 2.03 3nnkL1 VAL 134 HG13 -0.32 0.02 -0.18 -0.04 0.97 0.45 3nnkL1 VAL 134 HG23 -0.11 0.02 -0.04 -0.04 0.95 0.77 3nnkL1 LYS 135 H -0.29 0.74 -0.07 -0.55 8.42 8.25 3nnkL1 LYS 135 HA -0.31 0.05 0.44 -0.75 4.32 3.74 3nnkL1 LYS 135 HB2 -0.16 0.06 0.11 -0.04 1.87 1.84 3nnkL1 LYS 135 HB3 -0.12 -0.03 -0.05 -0.04 1.79 1.55 3nnkL1 LYS 135 HG2 -0.22 -0.01 0.01 -0.04 1.46 1.20 3nnkL1 LYS 135 HG3 -0.59 0.00 0.00 -0.04 1.46 0.84 3nnkL1 LYS 135 HD2 -0.09 -0.06 -0.14 -0.04 1.69 1.36 3nnkL1 LYS 135 HD3 -0.06 -0.01 -0.04 -0.04 1.68 1.53 3nnkL1 LYS 135 HE2 0.06 0.01 -0.03 -0.04 2.99 2.99 3nnkL1 LYS 135 HE3 0.21 0.01 -0.04 -0.04 2.99 3.13 3nnkL1 ARG 136 H -0.12 0.29 -0.37 -0.55 8.46 7.70 3nnkL1 ARG 136 HA -0.07 -0.02 0.36 -0.75 4.34 3.86 3nnkL1 ARG 136 HB2 -0.07 0.09 0.29 -0.04 1.90 2.17 3nnkL1 ARG 136 HB3 -0.06 -0.05 -0.02 -0.04 1.80 1.63 3nnkL1 ARG 136 HG2 -0.04 -0.05 0.05 -0.04 1.67 1.59 3nnkL1 ARG 136 HG3 -0.04 0.05 0.06 -0.04 1.67 1.70 3nnkL1 ARG 136 HD2 -0.01 -0.07 -0.01 -0.04 3.22 3.08 3nnkL1 ARG 136 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 3nnkL1 ILE 137 H -0.14 0.46 -0.03 -0.55 8.25 7.99 3nnkL1 ILE 137 HA -0.15 0.22 0.91 -0.75 4.18 4.40 3nnkL1 ILE 137 HB -0.57 -0.02 0.04 -0.04 1.89 1.30 3nnkL1 ILE 137 HG12 -0.28 0.06 -0.50 -0.04 1.49 0.73 3nnkL1 ILE 137 HG13 -0.67 -0.09 -0.16 -0.04 1.21 0.25 3nnkL1 ILE 137 HG23 -0.15 -0.01 -0.11 -0.04 0.93 0.62 3nnkL1 ILE 137 HD13 -0.13 0.05 -0.13 -0.04 0.88 0.63 3nnkL1 ARG 138 H -0.14 0.37 -0.14 -0.55 8.46 8.00 3nnkL1 ARG 138 HA -0.10 0.15 0.38 -0.75 4.34 4.02 3nnkL1 ARG 138 HB2 -0.06 -0.04 -0.28 -0.04 1.90 1.47 3nnkL1 ARG 138 HB3 -0.04 -0.04 0.19 -0.04 1.80 1.87 3nnkL1 ARG 138 HG2 -0.01 -0.09 0.01 -0.04 1.67 1.53 3nnkL1 ARG 138 HG3 -0.02 0.07 0.02 -0.04 1.67 1.70 3nnkL1 ARG 138 HD2 -0.12 0.21 0.11 -0.04 3.22 3.38 3nnkL1 ARG 138 HD3 -0.06 0.01 0.01 -0.04 3.22 3.14 3nnkL1 PRO 139 HA -0.04 0.07 0.32 -0.51 4.44 4.28 3nnkL1 PRO 139 HB2 -0.00 0.05 -0.10 -0.04 2.28 2.18 3nnkL1 PRO 139 HB3 -0.04 -0.05 -0.17 -0.04 2.02 1.72 3nnkL1 PRO 139 HG2 -0.03 0.02 -0.19 -0.04 2.03 1.79 3nnkL1 PRO 139 HG3 -0.06 -0.06 -0.09 -0.04 2.03 1.78 3nnkL1 PRO 139 HD2 -0.10 0.15 0.14 -0.04 3.68 3.83 3nnkL1 PRO 139 HD3 -0.12 0.04 -0.02 -0.04 3.65 3.51 3nnkL1 ARG 140 H 0.01 0.40 0.25 -0.55 8.46 8.57 3nnkL1 ARG 140 HA 0.02 0.21 0.81 -0.75 4.34 4.62 3nnkL1 ARG 140 HB2 0.02 -0.03 0.23 -0.04 1.90 2.07 3nnkL1 ARG 140 HB3 0.02 0.06 0.18 -0.04 1.80 2.01 3nnkL1 ARG 140 HG2 0.02 -0.07 0.02 -0.04 1.67 1.60 3nnkL1 ARG 140 HG3 0.02 0.04 0.15 -0.04 1.67 1.84 3nnkL1 ARG 140 HD2 0.02 -0.03 0.09 -0.04 3.22 3.26 3nnkL1 ARG 140 HD3 0.02 0.03 0.05 -0.04 3.22 3.27 3nnkL1 LEU 141 H 0.03 0.21 0.19 -0.55 8.37 8.25 3nnkL1 LEU 141 HA 0.07 0.26 0.98 -0.75 4.35 4.90 3nnkL1 LEU 141 HB2 0.03 -0.01 0.10 -0.04 1.64 1.71 3nnkL1 LEU 141 HB3 0.05 -0.04 -0.17 -0.04 1.64 1.44 3nnkL1 LEU 141 HG -0.01 -0.02 -0.15 -0.04 1.64 1.42 3nnkL1 LEU 141 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.78 3nnkL1 LEU 141 HD23 0.02 0.06 -0.29 -0.04 0.89 0.64 3nnkL1 LEU 142 H 0.13 0.78 0.21 -0.55 8.37 8.95 3nnkL1 LEU 142 HA 0.06 0.22 0.93 -0.75 4.35 4.80 3nnkL1 LEU 142 HB2 0.00 0.02 -0.01 -0.04 1.64 1.61 3nnkL1 LEU 142 HB3 0.15 -0.03 0.14 -0.04 1.64 1.86 3nnkL1 LEU 142 HG 0.14 -0.01 -0.25 -0.04 1.64 1.49 3nnkL1 LEU 142 HD13 -0.05 0.02 -0.07 -0.04 0.93 0.79 3nnkL1 LEU 142 HD23 -0.26 -0.02 -0.09 -0.04 0.89 0.48 3nnkL1 LEU 143 H 0.09 0.84 0.21 -0.55 8.37 8.96 3nnkL1 LEU 143 HA 0.32 0.09 0.84 -0.75 4.35 4.85 3nnkL1 LEU 143 HB2 0.08 0.02 0.04 -0.04 1.64 1.73 3nnkL1 LEU 143 HB3 0.15 -0.08 -0.09 -0.04 1.64 1.58 3nnkL1 LEU 143 HG 0.05 0.04 -0.24 -0.04 1.64 1.45 3nnkL1 LEU 143 HD13 -0.04 0.00 -0.15 -0.04 0.93 0.70 3nnkL1 LEU 143 HD23 -0.05 0.01 -0.21 -0.04 0.89 0.60 3nnkL1 THR 144 H 0.17 0.48 0.22 -0.55 8.28 8.61 3nnkL1 THR 144 HA 0.12 0.21 1.03 -0.75 4.39 5.00 3nnkL1 THR 144 HB 0.17 0.07 0.02 -0.04 4.32 4.54 3nnkL1 THR 144 HG23 0.22 0.01 -0.22 -0.04 1.22 1.19 3nnkL1 VAL 145 H 0.17 0.26 0.19 -0.55 8.24 8.31 3nnkL1 VAL 145 HA 0.01 0.03 0.88 -0.75 4.13 4.29 3nnkL1 VAL 145 HB -0.16 0.02 -0.02 -0.04 2.12 1.92 3nnkL1 VAL 145 HG13 -0.02 -0.05 -0.31 -0.04 0.97 0.55 3nnkL1 VAL 145 HG23 -0.02 -0.03 -0.25 -0.04 0.95 0.61 3nnkL1 GLN 146 H 0.03 0.60 0.21 -0.55 8.47 8.77 3nnkL1 GLN 146 HA 0.14 0.24 0.80 -0.75 4.36 4.78 3nnkL1 GLN 146 HB2 0.04 -0.01 -0.00 -0.04 2.15 2.13 3nnkL1 GLN 146 HB3 0.06 -0.17 0.18 -0.04 2.02 2.05 3nnkL1 GLN 146 HG2 0.12 0.04 -0.08 -0.04 2.40 2.44 3nnkL1 GLN 146 HG3 0.14 0.04 -0.00 -0.04 2.39 2.52 3nnkL1 GLN 146 HE21 0.23 0.29 0.02 -0.04 6.97 7.47 3nnkL1 GLN 146 HE22 0.34 -0.04 -0.01 -0.04 7.69 7.94 3nnkL1 GLY 147 H 0.05 0.07 0.12 -0.55 8.43 8.13 3nnkL1 GLY 147 HA2 0.15 0.46 0.94 -0.51 4.01 5.05 3nnkL1 GLY 147 HA3 0.06 0.02 0.19 -0.51 4.01 3.78 3nnkL1 ASP 148 H 0.23 0.62 0.05 -0.55 8.40 8.75 3nnkL1 ASP 148 HA 0.05 0.05 0.77 -0.75 4.63 4.75 3nnkL1 ASP 148 HB2 -0.31 0.10 -0.06 -0.04 2.71 2.40 3nnkL1 ASP 148 HB3 -0.07 0.08 0.10 -0.04 2.70 2.77 3nnkL1 THR 149 H 0.11 0.21 0.10 -0.55 8.28 8.15 3nnkL1 THR 149 HA 0.09 0.14 0.21 -0.75 4.39 4.08 3nnkL1 THR 149 HB 0.11 0.10 0.03 -0.04 4.32 4.53 3nnkL1 THR 149 HG23 0.02 0.06 -0.04 -0.04 1.22 1.22 3nnkL1 SER 150 H 0.14 -0.09 -0.29 -0.55 8.46 7.68 3nnkL1 SER 150 HA 0.04 0.21 0.47 -0.75 4.49 4.45 3nnkL1 SER 150 HB2 -0.09 0.14 0.14 -0.04 3.95 4.10 3nnkL1 SER 150 HB3 -0.11 -0.01 0.11 -0.04 3.93 3.88 3nnkL1 THR 151 H -0.01 0.18 -0.27 -0.55 8.28 7.63 3nnkL1 THR 151 HA 0.28 0.27 0.89 -0.75 4.39 5.08 3nnkL1 THR 151 HB 0.24 0.00 0.16 -0.04 4.32 4.68 3nnkL1 THR 151 HG23 -0.41 0.02 0.00 -0.04 1.22 0.79 3nnkL1 THR 152 H 0.10 0.06 -0.09 -0.55 8.28 7.81 3nnkL1 THR 152 HA 0.10 -0.03 0.15 -0.75 4.39 3.86 3nnkL1 THR 152 HB 0.10 0.10 -0.05 -0.04 4.32 4.43 3nnkL1 THR 152 HG23 0.13 -0.05 -0.47 -0.04 1.22 0.79 3nnkL1 MET 153 H 0.14 -0.05 -0.41 -0.55 8.47 7.60 3nnkL1 MET 153 HA 0.08 0.31 0.57 -0.75 4.52 4.72 3nnkL1 MET 153 HB2 0.24 -0.14 -0.06 -0.04 2.15 2.14 3nnkL1 MET 153 HB3 0.01 0.04 -0.22 -0.04 2.03 1.82 3nnkL1 MET 153 HG2 0.09 0.03 -0.19 -0.04 2.63 2.52 3nnkL1 MET 153 HG3 0.02 -0.04 -0.48 -0.04 2.56 2.02 3nnkL1 MET 153 HE3 0.00 -0.01 -0.08 -0.04 2.10 1.97 3nnkL1 LEU 154 H 0.07 0.91 0.25 -0.55 8.37 9.05 3nnkL1 LEU 154 HA 0.11 0.14 0.90 -0.75 4.35 4.75 3nnkL1 LEU 154 HB2 0.08 -0.07 -0.26 -0.04 1.64 1.34 3nnkL1 LEU 154 HB3 0.08 0.10 -0.06 -0.04 1.64 1.73 3nnkL1 LEU 154 HG 0.07 -0.07 -0.12 -0.04 1.64 1.48 3nnkL1 LEU 154 HD13 0.10 0.01 -0.18 -0.04 0.93 0.81 3nnkL1 LEU 154 HD23 0.09 0.01 -0.26 -0.04 0.89 0.69 3nnkL1 GLN 155 H 0.06 0.79 0.27 -0.55 8.47 9.04 3nnkL1 GLN 155 HA -0.25 0.06 0.59 -0.75 4.36 4.01 3nnkL1 GLN 155 HB2 -0.64 -0.10 0.12 -0.04 2.15 1.48 3nnkL1 GLN 155 HB3 0.05 0.12 0.29 -0.04 2.02 2.44 3nnkL1 GLN 155 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.32 3nnkL1 GLN 155 HG3 -0.04 0.09 -0.35 -0.04 2.39 2.06 3nnkL1 GLN 155 HE21 -0.08 0.03 -0.12 -0.04 6.97 6.76 3nnkL1 GLN 155 HE22 -0.08 0.44 -0.00 -0.04 7.69 8.00 3nnkL1 PRO 156 HA -0.12 0.03 0.61 -0.51 4.44 4.45 3nnkL1 PRO 156 HB2 -0.12 -0.06 0.05 -0.04 2.28 2.11 3nnkL1 PRO 156 HB3 -0.08 -0.00 0.11 -0.04 2.02 2.01 3nnkL1 PRO 156 HG2 -0.08 0.03 0.11 -0.04 2.03 2.04 3nnkL1 PRO 156 HG3 0.20 0.13 0.11 -0.04 2.03 2.42 3nnkL1 PRO 156 HD2 -0.21 0.06 0.25 -0.04 3.68 3.74 3nnkL1 PRO 156 HD3 -0.18 0.37 0.39 -0.04 3.65 4.19 3nnkL1 LEU 157 H -0.52 0.08 0.20 -0.55 8.37 7.58 3nnkL1 LEU 157 HA -0.03 0.22 0.80 -0.75 4.35 4.58 3nnkL1 LEU 157 HB2 -0.02 0.03 0.03 -0.04 1.64 1.64 3nnkL1 LEU 157 HB3 0.17 0.02 -0.08 -0.04 1.64 1.71 3nnkL1 LEU 157 HG 0.34 0.01 -0.11 -0.04 1.64 1.84 3nnkL1 LEU 157 HD13 0.10 0.10 -0.30 -0.04 0.93 0.78 3nnkL1 LEU 157 HD23 0.10 -0.00 -0.13 -0.04 0.89 0.81 3nnkL1 ALA 158 H -1.02 0.05 0.11 -0.55 8.40 6.98 3nnkL1 ALA 158 HA -1.24 0.13 0.36 -0.75 4.34 2.83 3nnkL1 ALA 158 HB3 -0.82 0.02 0.09 -0.04 1.41 0.66 3nnkL1 GLU 159 H -0.27 0.09 -0.14 -0.55 8.60 7.73 3nnkL1 GLU 159 HA -0.11 0.14 0.44 -0.75 4.29 4.00 3nnkL1 GLU 159 HB2 -0.12 -0.00 0.01 -0.04 2.09 1.94 3nnkL1 GLU 159 HB3 -0.08 0.01 0.05 -0.04 1.99 1.92 3nnkL1 GLU 159 HG2 -0.06 0.05 0.02 -0.04 2.34 2.31 3nnkL1 GLU 159 HG3 -0.11 -0.04 -0.02 -0.04 2.34 2.12 3nnkL1 LEU 160 H -0.17 0.22 -0.59 -0.55 8.37 7.28 3nnkL1 LEU 160 HA -0.19 0.05 0.53 -0.75 4.35 3.98 3nnkL1 LEU 160 HB2 -0.10 0.10 0.09 -0.04 1.64 1.69 3nnkL1 LEU 160 HB3 -0.60 0.04 -0.07 -0.04 1.64 0.97 3nnkL1 LEU 160 HG -0.19 -0.01 -0.02 -0.04 1.64 1.37 3nnkL1 LEU 160 HD13 -0.10 -0.01 -0.15 -0.04 0.93 0.62 3nnkL1 LEU 160 HD23 0.00 0.03 -0.04 -0.04 0.89 0.84 3nnkL1 GLY 161 H -0.07 0.38 -0.07 -0.55 8.43 8.12 3nnkL1 GLY 161 HA2 -0.18 0.03 0.43 -0.51 4.01 3.78 3nnkL1 GLY 161 HA3 0.13 0.50 0.36 -0.51 4.01 4.49 3nnkL1 GLU 162 H -0.06 0.18 -0.30 -0.55 8.60 7.88 3nnkL1 GLU 162 HA -0.02 0.12 0.60 -0.75 4.29 4.24 3nnkL1 GLU 162 HB2 -0.04 0.04 0.08 -0.04 2.09 2.12 3nnkL1 GLU 162 HB3 -0.04 0.01 -0.07 -0.04 1.99 1.85 3nnkL1 GLU 162 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 3nnkL1 GLU 162 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.28 3nnkL1 ILE 163 H -0.10 0.22 -0.27 -0.55 8.25 7.56 3nnkL1 ILE 163 HA 0.02 0.06 0.52 -0.75 4.18 4.03 3nnkL1 ILE 163 HB -0.10 0.15 0.12 -0.04 1.89 2.01 3nnkL1 ILE 163 HG12 0.01 -0.04 0.01 -0.04 1.49 1.44 3nnkL1 ILE 163 HG13 -0.06 0.12 0.12 -0.04 1.21 1.36 3nnkL1 ILE 163 HG23 0.12 -0.01 -0.07 -0.04 0.93 0.93 3nnkL1 ILE 163 HD13 -0.07 -0.05 -0.01 -0.04 0.88 0.71 3nnkL1 CYS 164 H -0.15 0.39 -0.17 -0.55 8.50 8.02 3nnkL1 CYS 164 HA 0.01 0.04 0.44 -0.75 4.58 4.31 3nnkL1 CYS 164 HB2 -0.15 0.09 0.12 -0.04 2.97 2.99 3nnkL1 CYS 164 HB3 -0.01 0.36 0.04 -0.04 2.97 3.32 3nnkL1 ARG 165 H -0.04 0.27 -0.32 -0.55 8.46 7.82 3nnkL1 ARG 165 HA -0.00 0.07 0.56 -0.75 4.34 4.21 3nnkL1 ARG 165 HB2 -0.02 0.08 0.23 -0.04 1.90 2.16 3nnkL1 ARG 165 HB3 -0.03 -0.01 -0.04 -0.04 1.80 1.68 3nnkL1 ARG 165 HG2 0.01 -0.04 0.08 -0.04 1.67 1.68 3nnkL1 ARG 165 HG3 0.03 0.05 0.07 -0.04 1.67 1.78 3nnkL1 ARG 165 HD2 0.02 -0.05 0.01 -0.04 3.22 3.16 3nnkL1 ARG 165 HD3 0.02 0.01 -0.01 -0.04 3.22 3.21 3nnkL1 ARG 166 H -0.12 0.32 -0.28 -0.55 8.46 7.83 3nnkL1 ARG 166 HA -0.21 0.04 0.48 -0.75 4.34 3.89 3nnkL1 ARG 166 HB2 -0.34 0.09 0.20 -0.04 1.90 1.81 3nnkL1 ARG 166 HB3 -1.05 -0.01 -0.05 -0.04 1.80 0.65 3nnkL1 ARG 166 HG2 -0.23 -0.02 0.06 -0.04 1.67 1.44 3nnkL1 ARG 166 HG3 -0.16 0.03 0.04 -0.04 1.67 1.53 3nnkL1 ARG 166 HD2 -0.35 0.01 -0.01 -0.04 3.22 2.83 3nnkL1 ARG 166 HD3 -0.14 -0.05 -0.00 -0.04 3.22 2.99 3nnkL1 TYR 167 H -0.03 0.24 -0.31 -0.55 8.29 7.64 3nnkL1 TYR 167 HA -0.02 0.18 0.72 -0.75 4.56 4.68 3nnkL1 TYR 167 HB2 -0.04 0.01 0.00 -0.04 3.06 2.99 3nnkL1 TYR 167 HB3 -0.03 0.04 0.06 -0.04 2.98 3.01 3nnkL1 TYR 167 HD2 -0.04 0.19 -0.00 -0.04 7.15 7.26 3nnkL1 TYR 167 HE2 -0.04 -0.06 -0.02 -0.04 6.85 6.69 3nnkL1 ASP 168 H 0.00 0.16 -0.44 -0.55 8.40 7.58 3nnkL1 ASP 168 HA 0.02 0.01 0.29 -0.75 4.63 4.19 3nnkL1 ASP 168 HB2 0.02 -0.03 -0.16 -0.04 2.71 2.49 3nnkL1 ASP 168 HB3 0.03 0.12 0.10 -0.04 2.70 2.91 3nnkL1 ALA 169 H 0.05 0.43 -0.02 -0.55 8.40 8.32 3nnkL1 ALA 169 HA 0.04 0.30 0.85 -0.75 4.34 4.78 3nnkL1 ALA 169 HB3 0.03 -0.03 -0.16 -0.04 1.41 1.21 3nnkL1 LEU 170 H 0.06 0.75 0.31 -0.55 8.37 8.94 3nnkL1 LEU 170 HA 0.11 0.01 0.61 -0.75 4.35 4.33 3nnkL1 LEU 170 HB2 0.07 0.06 0.19 -0.04 1.64 1.91 3nnkL1 LEU 170 HB3 0.08 -0.12 -0.00 -0.04 1.64 1.56 3nnkL1 LEU 170 HG 0.05 0.12 0.05 -0.04 1.64 1.82 3nnkL1 LEU 170 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 3nnkL1 LEU 170 HD23 0.05 -0.03 -0.06 -0.04 0.89 0.81 3nnkL1 PHE 171 H 0.22 0.11 0.25 -0.55 8.34 8.38 3nnkL1 PHE 171 HA 0.06 0.25 0.90 -0.75 4.62 5.08 3nnkL1 PHE 171 HB2 0.04 0.12 0.03 -0.04 3.15 3.31 3nnkL1 PHE 171 HB3 0.05 -0.07 0.29 -0.04 3.06 3.29 3nnkL1 PHE 171 HD2 0.05 0.16 -0.06 -0.04 7.28 7.40 3nnkL1 PHE 171 HE2 0.03 0.04 -0.10 -0.04 7.38 7.31 3nnkL1 PHE 171 HZ -0.01 -0.07 -0.08 -0.04 7.32 7.11 3nnkL1 TYR 172 H 0.29 0.72 0.40 -0.55 8.29 9.15 3nnkL1 TYR 172 HA -0.15 0.27 1.11 -0.75 4.56 5.03 3nnkL1 TYR 172 HB2 -0.03 -0.01 -0.05 -0.04 3.06 2.93 3nnkL1 TYR 172 HB3 0.01 0.05 0.05 -0.04 2.98 3.04 3nnkL1 TYR 172 HD2 -0.04 -0.08 -0.17 -0.04 7.15 6.82 3nnkL1 TYR 172 HE2 -0.04 -0.05 -0.18 -0.04 6.85 6.53 3nnkL1 THR 173 H -0.82 0.50 0.37 -0.55 8.28 7.78 3nnkL1 THR 173 HA -0.49 0.30 0.67 -0.75 4.39 4.12 3nnkL1 THR 173 HB -0.42 0.07 -0.19 -0.04 4.32 3.74 3nnkL1 THR 173 HG23 -0.22 -0.01 -0.16 -0.04 1.22 0.79 3nnkL1 ASP 174 H -0.22 0.60 0.35 -0.55 8.40 8.58 3nnkL1 ASP 174 HA -0.15 0.14 0.91 -0.75 4.63 4.78 3nnkL1 ASP 174 HB2 0.08 0.11 0.09 -0.04 2.71 2.95 3nnkL1 ASP 174 HB3 -0.02 -0.10 0.29 -0.04 2.70 2.83 3nnkL1 ALA 175 H -0.05 0.71 0.30 -0.55 8.40 8.81 3nnkL1 ALA 175 HA -0.02 0.04 1.00 -0.75 4.34 4.60 3nnkL1 ALA 175 HB3 0.02 0.06 0.03 -0.04 1.41 1.47 3nnkL1 THR 176 H -0.06 0.11 -0.00 -0.55 8.28 7.78 3nnkL1 THR 176 HA -0.02 -0.01 0.51 -0.75 4.39 4.11 3nnkL1 THR 176 HB -0.03 -0.02 -0.08 -0.04 4.32 4.14 3nnkL1 THR 176 HG23 -0.05 -0.01 -0.12 -0.04 1.22 1.00 3nnkL1 ALA 177 H -0.08 -0.05 -0.24 -0.55 8.40 7.49 3nnkL1 ALA 177 HA -0.04 0.26 0.58 -0.75 4.34 4.39 3nnkL1 ALA 177 HB3 -0.08 0.02 0.02 -0.04 1.41 1.33 3nnkL1 SER 178 H -0.03 -0.08 -0.19 -0.55 8.46 7.61 3nnkL1 SER 178 HA -0.03 0.23 0.66 -0.75 4.49 4.60 3nnkL1 SER 178 HB2 0.03 0.08 -0.08 -0.04 3.95 3.93 3nnkL1 SER 178 HB3 0.03 -0.05 -0.08 -0.04 3.93 3.79 3nnkL1 LEU 179 H -0.03 0.36 0.10 -0.55 8.37 8.25 3nnkL1 LEU 179 HA -0.06 0.07 0.43 -0.75 4.35 4.04 3nnkL1 LEU 179 HB2 -0.02 -0.06 0.13 -0.04 1.64 1.65 3nnkL1 LEU 179 HB3 -0.06 0.03 0.12 -0.04 1.64 1.68 3nnkL1 LEU 179 HG -0.14 0.05 -0.22 -0.04 1.64 1.29 3nnkL1 LEU 179 HD13 -0.12 0.01 -0.07 -0.04 0.93 0.70 3nnkL1 LEU 179 HD23 -0.34 -0.02 -0.13 -0.04 0.89 0.36 3nnkL1 GLY 180 H -0.09 0.19 0.19 -0.55 8.43 8.18 3nnkL1 GLY 180 HA2 -0.06 -0.01 0.35 -0.51 4.01 3.77 3nnkL1 GLY 180 HA3 -0.07 0.16 0.48 -0.51 4.01 4.07 3nnkL1 GLY 181 H -0.18 0.38 -0.39 -0.55 8.43 7.69 3nnkL1 GLY 181 HA2 -0.86 0.20 0.84 -0.51 4.01 3.68 3nnkL1 GLY 181 HA3 -0.67 -0.01 0.27 -0.51 4.01 3.09 3nnkL1 ASN 182 H -0.09 0.26 0.23 -0.55 8.53 8.37 3nnkL1 ASN 182 HA 0.00 0.17 0.74 -0.75 4.76 4.92 3nnkL1 ASN 182 HB2 0.02 -0.07 -0.05 -0.04 2.88 2.73 3nnkL1 ASN 182 HB3 0.06 0.05 0.05 -0.04 2.79 2.91 3nnkL1 ASN 182 HD21 -0.02 -0.07 -0.10 -0.04 7.03 6.80 3nnkL1 ASN 182 HD22 -0.05 0.14 0.03 -0.04 7.74 7.82 3nnkL1 PRO 183 HA -0.06 0.03 0.44 -0.51 4.44 4.34 3nnkL1 PRO 183 HB2 0.27 -0.03 0.03 -0.04 2.28 2.51 3nnkL1 PRO 183 HB3 0.03 0.01 0.05 -0.04 2.02 2.07 3nnkL1 PRO 183 HG2 0.11 0.05 0.07 -0.04 2.03 2.22 3nnkL1 PRO 183 HG3 0.04 0.06 0.04 -0.04 2.03 2.13 3nnkL1 PRO 183 HD2 0.10 0.10 0.19 -0.04 3.68 4.03 3nnkL1 PRO 183 HD3 0.04 0.20 0.17 -0.04 3.65 4.02 3nnkL1 LEU 184 H -0.24 0.23 0.07 -0.55 8.37 7.89 3nnkL1 LEU 184 HA -0.54 0.02 0.42 -0.75 4.35 3.50 3nnkL1 LEU 184 HB2 -0.02 0.08 -0.12 -0.04 1.64 1.54 3nnkL1 LEU 184 HB3 -0.09 0.06 0.11 -0.04 1.64 1.68 3nnkL1 LEU 184 HG -0.09 0.00 -0.26 -0.04 1.64 1.25 3nnkL1 LEU 184 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.90 3nnkL1 LEU 184 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 3nnkL1 GLU 185 H -2.21 0.14 -0.04 -0.55 8.60 5.95 3nnkL1 GLU 185 HA -0.45 0.30 0.90 -0.75 4.29 4.28 3nnkL1 GLU 185 HB2 -1.70 -0.06 0.18 -0.04 2.09 0.48 3nnkL1 GLU 185 HB3 -0.50 -0.01 0.12 -0.04 1.99 1.56 3nnkL1 GLU 185 HG2 -1.29 -0.06 -0.06 -0.04 2.34 0.89 3nnkL1 GLU 185 HG3 -0.48 0.04 -0.00 -0.04 2.34 1.86 3nnkL1 THR 186 H -0.16 0.67 0.12 -0.55 8.28 8.35 3nnkL1 THR 186 HA -0.05 -0.03 0.17 -0.75 4.39 3.73 3nnkL1 THR 186 HB -0.04 0.04 -0.11 -0.04 4.32 4.18 3nnkL1 THR 186 HG23 -0.09 -0.02 -0.23 -0.04 1.22 0.83 3nnkL1 ASP 187 H -0.06 0.35 0.01 -0.55 8.40 8.15 3nnkL1 ASP 187 HA 0.02 0.15 0.54 -0.75 4.63 4.59 3nnkL1 ASP 187 HB2 -0.03 0.07 0.14 -0.04 2.71 2.85 3nnkL1 ASP 187 HB3 0.00 0.05 0.00 -0.04 2.70 2.71 3nnkL1 VAL 188 H -0.06 0.09 -0.05 -0.55 8.24 7.66 3nnkL1 VAL 188 HA 0.07 0.09 0.43 -0.75 4.13 3.97 3nnkL1 TRP 189 H 0.12 0.57 -0.24 -0.55 7.97 7.87 3nnkL1 TRP 189 HA 0.07 0.13 0.60 -0.75 4.62 4.66 3nnkL1 TRP 189 HB2 0.05 0.17 -0.03 -0.04 3.23 3.38 3nnkL1 TRP 189 HB3 0.14 -0.03 -0.01 -0.04 3.23 3.29 3nnkL1 TRP 189 HD1 0.04 0.10 -0.31 -0.04 7.22 7.01 3nnkL1 TRP 189 HE1 0.02 0.05 -0.03 -0.04 10.20 10.21 3nnkL1 TRP 189 HE3 0.02 0.10 -0.13 -0.04 7.59 7.54 3nnkL1 TRP 189 HZ2 0.02 0.07 -0.03 -0.04 7.44 7.45 3nnkL1 TRP 189 HZ3 0.01 0.16 -0.01 -0.04 7.13 7.25 3nnkL1 TRP 189 HH2 0.02 0.18 -0.11 -0.04 7.19 7.24 3nnkL1 GLY 190 H 0.18 0.26 -0.57 -0.55 8.43 7.76 3nnkL1 GLY 190 HA2 0.13 0.05 0.28 -0.51 4.01 3.96 3nnkL1 GLY 190 HA3 0.18 0.03 0.28 -0.51 4.01 4.00 3nnkL1 LEU 191 H 0.15 0.33 -0.12 -0.55 8.37 8.18 3nnkL1 LEU 191 HA 0.04 0.05 0.51 -0.75 4.35 4.20 3nnkL1 LEU 191 HB2 -0.03 0.07 0.09 -0.04 1.64 1.72 3nnkL1 LEU 191 HB3 -0.17 -0.04 -0.15 -0.04 1.64 1.25 3nnkL1 LEU 191 HG -0.18 0.05 -0.19 -0.04 1.64 1.28 3nnkL1 LEU 191 HD13 -0.00 -0.02 -0.18 -0.04 0.93 0.68 3nnkL1 LEU 191 HD23 -0.97 0.01 -0.25 -0.04 0.89 -0.36 3nnkL1 ASP 192 H 0.06 0.55 0.46 -0.55 8.40 8.93 3nnkL1 ASP 192 HA 0.04 0.00 0.73 -0.75 4.63 4.64 3nnkL1 ASP 192 HB2 0.10 0.07 0.19 -0.04 2.71 3.02 3nnkL1 ASP 192 HB3 0.06 -0.08 0.09 -0.04 2.70 2.72 3nnkL1 ALA 193 H -0.03 0.45 0.26 -0.55 8.40 8.53 3nnkL1 ALA 193 HA -0.05 0.37 0.91 -0.75 4.34 4.81 3nnkL1 ALA 193 HB3 0.12 -0.01 -0.03 -0.04 1.41 1.45 3nnkL1 VAL 194 H -0.19 0.55 0.33 -0.55 8.24 8.38 3nnkL1 VAL 194 HA -0.27 0.22 0.96 -0.75 4.13 4.29 3nnkL1 VAL 194 HB -0.50 -0.03 0.03 -0.04 2.12 1.58 3nnkL1 VAL 194 HG13 0.04 0.02 -0.08 -0.04 0.97 0.91 3nnkL1 VAL 194 HG23 -0.18 -0.00 -0.24 -0.04 0.95 0.49 3nnkL1 SER 195 H -0.08 0.34 0.31 -0.55 8.46 8.49 3nnkL1 SER 195 HA 0.05 0.33 0.96 -0.75 4.49 5.09 3nnkL1 SER 195 HB2 0.06 0.00 -0.04 -0.04 3.95 3.94 3nnkL1 SER 195 HB3 0.14 0.10 -0.17 -0.04 3.93 3.95 3nnkL1 ALA 196 H 0.09 0.46 0.21 -0.55 8.40 8.62 3nnkL1 ALA 196 HA 0.03 -0.12 0.56 -0.75 4.34 4.05 3nnkL1 ALA 196 HB3 0.06 0.05 -0.04 -0.04 1.41 1.44 3nnkL1 GLY 197 H -0.00 0.42 0.30 -0.55 8.43 8.61 3nnkL1 GLY 197 HA2 0.01 0.31 0.88 -0.51 4.01 4.70 3nnkL1 GLY 197 HA3 0.00 -0.12 0.40 -0.51 4.01 3.78 3nnkL1 MET 198 H 0.03 0.06 0.22 -0.55 8.47 8.23 3nnkL1 MET 198 HA 0.04 0.20 0.58 -0.75 4.52 4.59 3nnkL1 MET 198 HB2 0.04 0.18 -0.17 -0.04 2.15 2.16 3nnkL1 MET 198 HB3 0.05 -0.03 -0.02 -0.04 2.03 1.99 3nnkL1 MET 198 HG2 0.04 -0.07 0.16 -0.04 2.63 2.71 3nnkL1 MET 198 HG3 0.05 0.08 -0.02 -0.04 2.56 2.63 3nnkL1 MET 198 HE3 0.13 0.02 -0.06 -0.04 2.10 2.16 3nnkL1 GLN 199 H 0.03 -0.08 -0.10 -0.55 8.47 7.78 3nnkL1 GLN 199 HA 0.04 0.56 0.06 -0.75 4.36 4.27 3nnkL1 GLN 199 HB2 0.04 0.02 0.17 -0.04 2.15 2.34 3nnkL1 GLN 199 HB3 0.04 -0.13 -0.07 -0.04 2.02 1.81 3nnkL1 GLN 199 HG2 0.03 0.13 0.05 -0.04 2.40 2.56 3nnkL1 GLN 199 HG3 0.04 0.04 0.05 -0.04 2.39 2.48 3nnkL1 GLN 199 HE21 0.02 -0.21 0.10 -0.04 6.97 6.84 3nnkL1 GLN 199 HE22 0.03 0.12 0.01 -0.04 7.69 7.80 3nnkL1 CYS 201 HA 0.13 -0.21 0.21 -0.75 4.58 3.96 3nnkL1 CYS 201 HB2 -0.06 0.33 -0.04 -0.04 2.97 3.16 3nnkL1 CYS 201 HB3 -0.08 0.01 -0.11 -0.04 2.97 2.76 3nnkL1 LEU 202 H 0.04 0.25 0.24 -0.55 8.37 8.35 3nnkL1 LEU 202 HA 0.04 0.15 0.65 -0.75 4.35 4.43 3nnkL1 LEU 202 HB2 0.04 0.12 0.33 -0.04 1.64 2.08 3nnkL1 LEU 202 HB3 0.05 -0.12 0.03 -0.04 1.64 1.56 3nnkL1 LEU 202 HG 0.01 -0.02 -0.04 -0.04 1.64 1.54 3nnkL1 LEU 202 HD13 -0.02 0.01 -0.17 -0.04 0.93 0.71 3nnkL1 LEU 202 HD23 0.10 0.01 -0.06 -0.04 0.89 0.90 3nnkL1 GLY 203 H 0.05 0.32 0.15 -0.55 8.43 8.41 3nnkL1 GLY 203 HA2 0.05 0.12 0.25 -0.51 4.01 3.92 3nnkL1 GLY 203 HA3 0.06 -0.03 0.22 -0.51 4.01 3.75 3nnkL1 GLY 204 H 0.02 0.08 0.03 -0.55 8.43 8.01 3nnkL1 GLY 204 HA2 0.04 0.06 0.06 -0.51 4.01 3.66 3nnkL1 GLY 204 HA3 0.04 0.03 0.27 -0.51 4.01 3.84 3nnkL1 PRO 205 HA 0.03 0.17 0.83 -0.51 4.44 4.96 3nnkL1 PRO 205 HB2 0.03 0.14 -0.02 -0.04 2.28 2.39 3nnkL1 PRO 205 HB3 0.03 0.06 0.08 -0.04 2.02 2.14 3nnkL1 PRO 205 HG2 0.03 0.02 0.01 -0.04 2.03 2.05 3nnkL1 PRO 205 HG3 0.03 0.10 0.00 -0.04 2.03 2.12 3nnkL1 PRO 205 HD2 0.04 0.10 0.15 -0.04 3.68 3.93 3nnkL1 PRO 205 HD3 0.02 0.11 0.04 -0.04 3.65 3.79 3nnkL1 SER 206 H 0.04 0.17 0.13 -0.55 8.46 8.25 3nnkL1 SER 206 HA 0.04 -0.12 0.54 -0.75 4.49 4.20 3nnkL1 SER 206 HB2 0.04 -0.14 0.17 -0.04 3.95 3.97 3nnkL1 SER 206 HB3 0.04 0.06 0.17 -0.04 3.93 4.15 3nnkL1 GLY 207 H 0.04 -0.03 0.21 -0.55 8.43 8.11 3nnkL1 GLY 207 HA2 0.05 -0.07 0.14 -0.51 4.01 3.61 3nnkL1 GLY 207 HA3 0.04 0.27 0.74 -0.51 4.01 4.55 3nnkL1 THR 208 H 0.04 0.01 0.20 -0.55 8.28 7.99 3nnkL1 THR 208 HA 0.07 0.12 0.97 -0.75 4.39 4.79 3nnkL1 THR 208 HB 0.04 -0.03 -0.03 -0.04 4.32 4.26 3nnkL1 THR 208 HG23 0.05 0.01 -0.15 -0.04 1.22 1.09 3nnkL1 SER 209 H 0.03 0.68 0.30 -0.55 8.46 8.93 3nnkL1 SER 209 HA 0.01 0.25 0.92 -0.75 4.49 4.92 3nnkL1 SER 209 HB2 0.04 -0.00 -0.12 -0.04 3.95 3.83 3nnkL1 SER 209 HB3 0.03 -0.09 0.15 -0.04 3.93 3.98 3nnkL1 PRO 210 HA -0.20 0.25 0.78 -0.51 4.44 4.76 3nnkL1 PRO 210 HB2 -0.06 -0.03 -0.03 -0.04 2.28 2.12 3nnkL1 PRO 210 HB3 -0.78 0.11 0.00 -0.04 2.02 1.31 3nnkL1 PRO 210 HG2 -0.13 0.07 -0.10 -0.04 2.03 1.82 3nnkL1 PRO 210 HG3 -0.41 0.05 -0.10 -0.04 2.03 1.54 3nnkL1 PRO 210 HD2 -0.02 -0.03 -0.29 -0.04 3.68 3.30 3nnkL1 PRO 210 HD3 -0.05 0.11 -0.30 -0.04 3.65 3.37 3nnkL1 ILE 211 H -0.09 0.70 0.39 -0.55 8.25 8.70 3nnkL1 ILE 211 HA -0.08 0.33 1.05 -0.75 4.18 4.73 3nnkL1 ILE 211 HB -0.09 0.02 0.07 -0.04 1.89 1.85 3nnkL1 ILE 211 HG12 -0.13 0.02 -0.18 -0.04 1.49 1.15 3nnkL1 ILE 211 HG13 -0.14 -0.04 -0.26 -0.04 1.21 0.73 3nnkL1 ILE 211 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.70 3nnkL1 ILE 211 HD13 -0.09 -0.01 -0.20 -0.04 0.88 0.55 3nnkL1 THR 212 H -0.36 0.48 0.35 -0.55 8.28 8.20 3nnkL1 THR 212 HA -0.19 0.25 0.68 -0.75 4.39 4.38 3nnkL1 THR 212 HB -0.70 0.10 -0.09 -0.04 4.32 3.59 3nnkL1 THR 212 HG23 -0.83 -0.01 -0.11 -0.04 1.22 0.23 3nnkL1 LEU 213 H -0.02 0.51 0.14 -0.55 8.37 8.45 3nnkL1 LEU 213 HA -0.03 0.28 1.16 -0.75 4.35 5.00 3nnkL1 LEU 213 HB2 0.10 -0.04 0.08 -0.04 1.64 1.73 3nnkL1 LEU 213 HB3 0.02 -0.01 0.03 -0.04 1.64 1.64 3nnkL1 LEU 213 HG -0.03 0.01 -0.24 -0.04 1.64 1.34 3nnkL1 LEU 213 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.69 3nnkL1 LEU 213 HD23 -0.04 0.04 -0.16 -0.04 0.89 0.69 3nnkL1 SER 214 H 0.01 0.95 0.40 -0.55 8.46 9.27 3nnkL1 SER 214 HA 0.02 0.03 0.59 -0.75 4.49 4.37 3nnkL1 SER 214 HB2 0.03 -0.02 0.18 -0.04 3.95 4.10 3nnkL1 SER 214 HB3 0.02 0.28 0.29 -0.04 3.93 4.47 3nnkL1 ALA 215 H 0.04 0.18 0.20 -0.55 8.40 8.28 3nnkL1 ALA 215 HA 0.11 0.07 0.38 -0.75 4.34 4.15 3nnkL1 ALA 215 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 3nnkL1 ARG 216 H 0.05 0.03 -0.36 -0.55 8.46 7.62 3nnkL1 ARG 216 HA 0.04 0.15 0.60 -0.75 4.34 4.37 3nnkL1 ARG 216 HB2 0.04 -0.03 0.07 -0.04 1.90 1.94 3nnkL1 ARG 216 HB3 0.04 0.03 -0.02 -0.04 1.80 1.81 3nnkL1 ARG 216 HG2 0.03 0.01 0.06 -0.04 1.67 1.73 3nnkL1 ARG 216 HG3 0.03 0.01 0.02 -0.04 1.67 1.68 3nnkL1 ARG 216 HD2 0.04 0.02 -0.08 -0.04 3.22 3.16 3nnkL1 ARG 216 HD3 0.03 0.06 -0.03 -0.04 3.22 3.24 3nnkL1 MET 217 H 0.04 0.13 -0.07 -0.55 8.47 8.02 3nnkL1 MET 217 HA 0.02 0.11 0.47 -0.75 4.52 4.37 3nnkL1 MET 217 HB2 0.03 0.06 0.24 -0.04 2.15 2.44 3nnkL1 MET 217 HB3 0.01 -0.00 -0.06 -0.04 2.03 1.93 3nnkL1 MET 217 HG2 0.04 -0.07 -0.02 -0.04 2.63 2.54 3nnkL1 MET 217 HG3 0.02 0.06 -0.14 -0.04 2.56 2.46 3nnkL1 MET 217 HE3 0.02 0.00 -0.14 -0.04 2.10 1.94 3nnkL1 GLU 218 H 0.06 0.42 -0.16 -0.55 8.60 8.37 3nnkL1 GLU 218 HA -0.04 0.04 0.33 -0.75 4.29 3.87 3nnkL1 GLU 218 HB2 -0.04 0.00 0.01 -0.04 2.09 2.02 3nnkL1 GLU 218 HB3 0.14 0.01 -0.01 -0.04 1.99 2.09 3nnkL1 GLU 218 HG2 0.20 -0.07 -0.01 -0.04 2.34 2.43 3nnkL1 GLU 218 HG3 0.11 0.13 -0.14 -0.04 2.34 2.40 3nnkL1 GLU 219 H 0.04 0.25 -0.46 -0.55 8.60 7.88 3nnkL1 GLU 219 HA 0.02 0.03 0.52 -0.75 4.29 4.11 3nnkL1 GLU 219 HB2 0.04 0.12 0.20 -0.04 2.09 2.41 3nnkL1 GLU 219 HB3 0.03 0.18 0.16 -0.04 1.99 2.31 3nnkL1 GLU 219 HG2 0.02 0.00 -0.06 -0.04 2.34 2.26 3nnkL1 GLU 219 HG3 0.03 -0.04 0.06 -0.04 2.34 2.34 3nnkL1 ALA 220 H 0.01 0.41 -0.11 -0.55 8.40 8.17 3nnkL1 ALA 220 HA 0.00 0.02 0.44 -0.75 4.34 4.05 3nnkL1 ALA 220 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 3nnkL1 ILE 221 H -0.02 0.43 -0.15 -0.55 8.25 7.96 3nnkL1 ILE 221 HA -0.04 0.25 0.47 -0.75 4.18 4.11 3nnkL1 ILE 221 HB -0.08 -0.01 0.04 -0.04 1.89 1.80 3nnkL1 ILE 221 HG12 -0.05 0.08 -0.18 -0.04 1.49 1.29 3nnkL1 ILE 221 HG13 -0.04 0.14 -0.07 -0.04 1.21 1.20 3nnkL1 ILE 221 HG23 -0.10 -0.03 -0.17 -0.04 0.93 0.58 3nnkL1 ILE 221 HD13 -0.06 -0.06 -0.21 -0.04 0.88 0.50 3nnkL1 ARG 222 H -0.04 0.54 -0.20 -0.55 8.46 8.22 3nnkL1 ARG 222 HA -0.06 -0.03 0.47 -0.75 4.34 3.97 3nnkL1 ARG 222 HB2 -0.02 0.25 0.24 -0.04 1.90 2.33 3nnkL1 ARG 222 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.74 3nnkL1 ARG 222 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 3nnkL1 ARG 222 HG3 -0.04 -0.05 0.08 -0.04 1.67 1.61 3nnkL1 ARG 222 HD2 -0.14 -0.09 -0.05 -0.04 3.22 2.91 3nnkL1 ARG 222 HD3 -0.10 0.23 0.04 -0.04 3.22 3.35 3nnkL1 ARG 223 H -0.02 0.39 -0.39 -0.55 8.46 7.89 3nnkL1 ARG 223 HA -0.01 -0.02 0.59 -0.75 4.34 4.15 3nnkL1 ARG 223 HB2 -0.01 0.27 0.07 -0.04 1.90 2.19 3nnkL1 ARG 223 HB3 -0.00 -0.15 0.14 -0.04 1.80 1.75 3nnkL1 ARG 223 HG2 0.00 -0.09 0.06 -0.04 1.67 1.60 3nnkL1 ARG 223 HG3 0.00 0.28 0.10 -0.04 1.67 2.01 3nnkL1 ARG 223 HD2 0.00 0.01 0.04 -0.04 3.22 3.23 3nnkL1 ARG 223 HD3 0.01 -0.07 0.03 -0.04 3.22 3.15 3nnkL1 ARG 224 H -0.04 0.33 -0.57 -0.55 8.46 7.64 3nnkL1 ARG 224 HA -0.04 0.37 0.49 -0.75 4.34 4.40 3nnkL1 ARG 224 HB2 -0.06 0.05 0.08 -0.04 1.90 1.93 3nnkL1 ARG 224 HB3 -0.07 -0.10 0.11 -0.04 1.80 1.70 3nnkL1 ARG 224 HG2 -0.03 -0.11 -0.15 -0.04 1.67 1.35 3nnkL1 ARG 224 HG3 -0.04 0.06 0.05 -0.04 1.67 1.70 3nnkL1 ARG 224 HD2 -0.06 0.06 -0.21 -0.04 3.22 2.97 3nnkL1 ARG 224 HD3 -0.02 -0.11 -0.16 -0.04 3.22 2.89 3nnkL1 LYS 225 H -0.04 0.29 -0.45 -0.55 8.42 7.67 3nnkL1 LYS 225 HA -0.06 -0.13 0.24 -0.75 4.32 3.61 3nnkL1 CYS 226 H -0.07 0.06 -0.03 -0.55 8.50 7.91 3nnkL1 CYS 226 HA -0.04 0.01 0.36 -0.75 4.58 4.16 3nnkL1 CYS 226 HB2 -0.06 0.23 0.14 -0.04 2.97 3.23 3nnkL1 CYS 226 HB3 -0.08 -0.05 0.13 -0.04 2.97 2.93 3nnkL1 VAL 227 H -0.05 0.16 0.00 -0.55 8.24 7.80 3nnkL1 VAL 227 HA -0.11 0.05 0.68 -0.75 4.13 4.00 3nnkL1 VAL 227 HB -0.12 0.04 0.03 -0.04 2.12 2.03 3nnkL1 VAL 227 HG13 -0.21 0.06 -0.03 -0.04 0.97 0.75 3nnkL1 VAL 227 HG23 -0.44 -0.02 -0.08 -0.04 0.95 0.37 3nnkL1 GLU 228 H -0.04 0.08 0.17 -0.55 8.60 8.26 3nnkL1 GLU 228 HA -0.01 0.03 0.45 -0.75 4.29 4.02 3nnkL1 GLU 228 HB2 0.02 0.04 0.17 -0.04 2.09 2.29 3nnkL1 GLU 228 HB3 0.01 0.06 0.12 -0.04 1.99 2.15 3nnkL1 GLU 228 HG2 0.01 -0.47 0.00 -0.04 2.34 1.84 3nnkL1 GLU 228 HG3 0.01 0.03 0.10 -0.04 2.34 2.44 3nnkL1 GLU 229 H 0.00 0.07 0.19 -0.55 8.60 8.32 3nnkL1 GLU 229 HA 0.01 0.23 0.52 -0.75 4.29 4.30 3nnkL1 GLY 230 H 0.01 -0.05 -0.25 -0.55 8.43 7.59 3nnkL1 GLY 230 HA2 0.01 0.10 0.33 -0.51 4.01 3.93 3nnkL1 GLY 230 HA3 0.01 -0.03 0.20 -0.51 4.01 3.67 3nnkL1 ARG 232 HA 0.09 -0.20 0.23 -0.75 4.34 3.71 3nnkL1 ARG 232 HB2 0.02 0.16 -0.13 -0.04 1.90 1.91 3nnkL1 ARG 232 HB3 0.03 -0.06 0.11 -0.04 1.80 1.84 3nnkL1 ARG 232 HG2 0.07 0.23 -0.13 -0.04 1.67 1.80 3nnkL1 ARG 232 HG3 0.06 -0.11 -0.04 -0.04 1.67 1.54 3nnkL1 ARG 232 HD2 0.02 0.03 -0.07 -0.04 3.22 3.16 3nnkL1 ARG 232 HD3 0.02 -0.06 -0.03 -0.04 3.22 3.11 3nnkL1 THR 233 H 0.26 0.00 0.09 -0.55 8.28 8.09 3nnkL1 THR 233 HA 0.04 0.22 0.78 -0.75 4.39 4.68 3nnkL1 THR 233 HB -0.03 -0.10 0.20 -0.04 4.32 4.35 3nnkL1 THR 233 HG23 0.05 0.04 0.02 -0.04 1.22 1.28 3nnkL1 ASP 234 H -0.02 0.16 0.13 -0.55 8.40 8.12 3nnkL1 ASP 234 HA 0.00 0.27 0.78 -0.75 4.63 4.93 3nnkL1 ASP 234 HB2 -0.02 -0.03 0.10 -0.04 2.71 2.72 3nnkL1 ASP 234 HB3 -0.01 0.02 0.18 -0.04 2.70 2.85 3nnkL1 ALA 235 H -0.14 -0.01 -0.35 -0.55 8.40 7.36 3nnkL1 ALA 235 HA -0.12 0.20 0.72 -0.75 4.34 4.39 3nnkL1 ALA 235 HB3 -0.27 -0.00 0.05 -0.04 1.41 1.15 3nnkL1 HIS 236 H -0.05 0.23 -0.36 -0.55 8.41 7.69 3nnkL1 HIS 236 HA -0.00 0.18 0.91 -0.75 4.63 4.96 3nnkL1 HIS 236 HB2 -0.00 0.07 0.03 -0.04 3.26 3.32 3nnkL1 HIS 236 HB3 -0.01 0.00 -0.07 -0.04 3.20 3.08 3nnkL1 HIS 236 HD2 0.00 0.07 -0.06 -0.04 6.97 6.94 3nnkL1 HIS 236 HE1 0.01 0.02 -0.05 -0.04 7.75 7.69 3nnkL1 ARG 237 H 0.07 0.24 0.09 -0.55 8.46 8.32 3nnkL1 ARG 237 HA 0.03 0.14 0.78 -0.75 4.34 4.54 3nnkL1 ARG 237 HB2 0.02 0.07 0.01 -0.04 1.90 1.95 3nnkL1 ARG 237 HB3 0.02 0.01 -0.05 -0.04 1.80 1.74 3nnkL1 ARG 237 HG2 0.02 -0.08 0.00 -0.04 1.67 1.58 3nnkL1 ARG 237 HG3 0.02 0.08 -0.05 -0.04 1.67 1.68 3nnkL1 ARG 237 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 3nnkL1 ARG 237 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 3nnkL1 ASP 238 H 0.01 0.06 0.08 -0.55 8.40 8.00 3nnkL1 ASP 238 HA -0.01 0.07 0.16 -0.75 4.63 4.10 3nnkL1 ASP 238 HB2 -0.00 -0.09 0.07 -0.04 2.71 2.65 3nnkL1 ASP 238 HB3 -0.01 0.23 0.11 -0.04 2.70 2.98 3nnkL1 GLY 239 H -0.02 0.52 0.12 -0.55 8.43 8.51 3nnkL1 GLY 239 HA2 -0.00 0.02 0.69 -0.51 4.01 4.21 3nnkL1 GLY 239 HA3 -0.01 0.08 0.24 -0.51 4.01 3.81 3nnkL1 ASP 240 H -0.00 0.04 0.22 -0.55 8.40 8.11 3nnkL1 ASP 240 HA 0.00 0.04 0.41 -0.75 4.63 4.32 3nnkL1 ASP 240 HB2 0.00 -0.02 0.05 -0.04 2.71 2.71 3nnkL1 ASP 240 HB3 0.00 -0.04 0.13 -0.04 2.70 2.75 3nnkL1 GLU 241 H -0.01 0.25 0.01 -0.55 8.60 8.30 3nnkL1 GLU 241 HA 0.00 0.05 0.79 -0.75 4.29 4.38 3nnkL1 GLU 241 HB2 -0.01 0.06 -0.04 -0.04 2.09 2.06 3nnkL1 GLU 241 HB3 -0.00 0.05 -0.01 -0.04 1.99 1.99 3nnkL1 GLU 241 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 3nnkL1 GLU 241 HG3 0.01 -0.05 -0.07 -0.04 2.34 2.19 3nnkL1 GLU 242 H 0.01 0.01 0.12 -0.55 8.60 8.19 3nnkL1 GLU 242 HA -0.03 0.05 0.29 -0.75 4.29 3.84 3nnkL1 GLU 242 HB2 0.00 -0.05 0.15 -0.04 2.09 2.15 3nnkL1 GLU 242 HB3 0.04 -0.04 0.14 -0.04 1.99 2.09 3nnkL1 GLU 242 HG2 0.04 -0.08 0.10 -0.04 2.34 2.36 3nnkL1 GLU 242 HG3 0.06 0.17 -0.07 -0.04 2.34 2.46 3nnkL1 MET 243 H -0.18 -0.03 0.14 -0.55 8.47 7.85 3nnkL1 MET 243 HA -0.15 0.36 0.51 -0.75 4.52 4.50 3nnkL1 MET 243 HB2 -0.18 0.01 0.11 -0.04 2.15 2.04 3nnkL1 MET 243 HB3 -0.14 -0.00 0.11 -0.04 2.03 1.95 3nnkL1 MET 243 HG2 -0.36 -0.07 0.04 -0.04 2.63 2.19 3nnkL1 MET 243 HG3 -0.65 0.02 -0.38 -0.04 2.56 1.51 3nnkL1 MET 243 HE3 -0.00 -0.02 -0.06 -0.04 2.10 1.97 3nnkL1 ILE 244 H -0.15 0.12 0.18 -0.55 8.25 7.84 3nnkL1 ILE 244 HA -0.11 0.25 0.69 -0.75 4.18 4.25 3nnkL1 ILE 244 HB -0.07 -0.08 0.16 -0.04 1.89 1.86 3nnkL1 ILE 244 HG12 -0.04 0.21 0.09 -0.04 1.49 1.70 3nnkL1 ILE 244 HG13 -0.08 0.09 0.05 -0.04 1.21 1.23 3nnkL1 ILE 244 HG23 0.02 0.01 -0.33 -0.04 0.93 0.58 3nnkL1 ILE 244 HD13 -0.07 -0.04 0.07 -0.04 0.88 0.80 3nnkL1 TYR 245 H 0.09 0.32 0.09 -0.55 8.29 8.24 3nnkL1 TYR 245 HA 0.02 0.07 0.42 -0.75 4.56 4.32 3nnkL1 TYR 245 HB2 0.02 0.08 0.20 -0.04 3.06 3.31 3nnkL1 TYR 245 HB3 0.02 -0.06 0.15 -0.04 2.98 3.05 3nnkL1 TYR 245 HD2 0.01 0.02 0.04 -0.04 7.15 7.17 3nnkL1 TYR 245 HE2 0.00 -0.02 0.02 -0.04 6.85 6.81 3nnkL1 SER 246 H 0.03 0.81 -0.13 -0.55 8.46 8.63 3nnkL1 SER 246 HA 0.10 0.01 0.37 -0.75 4.49 4.21 3nnkL1 SER 246 HB2 0.19 0.29 -0.12 -0.04 3.95 4.27 3nnkL1 SER 246 HB3 0.16 0.02 -0.39 -0.04 3.93 3.69 3nnkL1 ASN 247 H 0.06 0.08 0.13 -0.55 8.53 8.27 3nnkL1 ASN 247 HA 0.06 0.27 0.89 -0.75 4.76 5.22 3nnkL1 ASN 247 HB2 0.04 0.06 0.09 -0.04 2.88 3.03 3nnkL1 ASN 247 HB3 0.05 -0.07 0.18 -0.04 2.79 2.90 3nnkL1 ASN 247 HD21 -0.00 0.09 -0.03 -0.04 7.03 7.05 3nnkL1 ASN 247 HD22 0.03 -0.07 -0.04 -0.04 7.74 7.62 3nnkL1 TYR 248 H 0.09 0.05 0.12 -0.55 8.29 8.00 3nnkL1 TYR 248 HA -0.03 0.16 0.33 -0.75 4.56 4.27 3nnkL1 TYR 248 HB2 -0.25 0.00 0.12 -0.04 3.06 2.89 3nnkL1 TYR 248 HB3 -0.58 -0.01 0.04 -0.04 2.98 2.38 3nnkL1 TYR 248 HD2 -0.82 0.00 -0.08 -0.04 7.15 6.21 3nnkL1 TYR 248 HE2 -0.28 0.04 -0.01 -0.04 6.85 6.56 3nnkL1 PHE 249 H 0.11 0.01 -0.36 -0.55 8.34 7.55 3nnkL1 PHE 249 HA -0.02 0.19 0.60 -0.75 4.62 4.64 3nnkL1 PHE 249 HB2 0.06 0.02 -0.11 -0.04 3.15 3.07 3nnkL1 PHE 249 HB3 0.01 0.04 0.03 -0.04 3.06 3.10 3nnkL1 PHE 249 HD2 0.05 0.05 -0.10 -0.04 7.28 7.24 3nnkL1 PHE 249 HE2 0.09 -0.02 -0.12 -0.04 7.38 7.29 3nnkL1 PHE 249 HZ 0.09 -0.07 -0.05 -0.04 7.32 7.25 3nnkL1 ASP 250 H 0.04 0.32 -0.72 -0.55 8.40 7.49 3nnkL1 ASP 250 HA -0.02 0.14 0.55 -0.75 4.63 4.54 3nnkL1 ASP 250 HB2 -0.02 0.31 0.08 -0.04 2.71 3.04 3nnkL1 ASP 250 HB3 -0.13 0.01 0.19 -0.04 2.70 2.73 3nnkL1 LEU 251 H -0.06 0.40 0.12 -0.55 8.37 8.30 3nnkL1 LEU 251 HA -0.11 0.02 0.23 -0.75 4.35 3.73 3nnkL1 LEU 251 HB2 -0.09 0.09 0.01 -0.04 1.64 1.61 3nnkL1 LEU 251 HB3 -0.13 -0.03 -0.07 -0.04 1.64 1.38 3nnkL1 LEU 251 HG -0.03 0.24 -0.14 -0.04 1.64 1.67 3nnkL1 LEU 251 HD13 -0.07 -0.01 -0.21 -0.04 0.93 0.60 3nnkL1 LEU 251 HD23 -0.05 -0.03 -0.19 -0.04 0.89 0.58 3nnkL1 GLY 252 H -0.13 0.18 -0.27 -0.55 8.43 7.66 3nnkL1 GLY 252 HA2 -0.20 0.09 0.42 -0.51 4.01 3.81 3nnkL1 GLY 252 HA3 -0.14 0.13 0.17 -0.51 4.01 3.66 3nnkL1 MET 253 H -0.20 0.28 -0.26 -0.55 8.47 7.74 3nnkL1 MET 253 HA -0.16 0.07 0.48 -0.75 4.52 4.15 3nnkL1 MET 253 HB2 -0.39 0.19 0.11 -0.04 2.15 2.02 3nnkL1 MET 253 HB3 -0.36 -0.01 -0.01 -0.04 2.03 1.61 3nnkL1 MET 253 HG2 -0.13 -0.04 0.00 -0.04 2.63 2.42 3nnkL1 MET 253 HG3 -0.14 0.02 -0.01 -0.04 2.56 2.39 3nnkL1 MET 253 HE3 0.08 0.01 0.04 -0.04 2.10 2.18 3nnkL1 VAL 254 H -0.24 0.29 -0.17 -0.55 8.24 7.57 3nnkL1 VAL 254 HA 0.12 0.08 0.54 -0.75 4.13 4.11 3nnkL1 VAL 254 HB -0.08 -0.00 0.01 -0.04 2.12 2.00 3nnkL1 VAL 254 HG13 0.14 -0.01 -0.12 -0.04 0.97 0.94 3nnkL1 VAL 254 HG23 -0.09 0.06 -0.18 -0.04 0.95 0.70 3nnkL1 MET 255 H -0.21 0.61 -0.22 -0.55 8.47 8.10 3nnkL1 MET 255 HA -0.23 0.04 0.45 -0.75 4.52 4.03 3nnkL1 MET 255 HB2 -0.56 0.17 0.11 -0.04 2.15 1.82 3nnkL1 MET 255 HB3 -1.55 -0.05 -0.03 -0.04 2.03 0.35 3nnkL1 MET 255 HG2 -0.64 -0.06 -0.05 -0.04 2.63 1.84 3nnkL1 MET 255 HG3 -0.38 0.14 -0.00 -0.04 2.56 2.28 3nnkL1 MET 255 HE3 -0.32 0.01 -0.18 -0.04 2.10 1.57 3nnkL1 ASP 256 H -0.11 0.30 -0.36 -0.55 8.40 7.68 3nnkL1 ASP 256 HA 0.02 0.03 0.53 -0.75 4.63 4.46 3nnkL1 ASP 256 HB2 -0.03 0.11 0.03 -0.04 2.71 2.78 3nnkL1 ASP 256 HB3 0.03 -0.08 0.05 -0.04 2.70 2.66 3nnkL1 TYR 257 H 0.24 0.19 -0.63 -0.55 8.29 7.54 3nnkL1 TYR 257 HA 0.07 0.13 0.59 -0.75 4.56 4.59 3nnkL1 TYR 257 HB2 0.10 0.10 0.13 -0.04 3.06 3.35 3nnkL1 TYR 257 HB3 0.24 0.10 0.16 -0.04 2.98 3.44 3nnkL1 TYR 257 HD2 0.03 0.21 -0.07 -0.04 7.15 7.28 3nnkL1 TYR 257 HE2 -0.41 -0.07 0.01 -0.04 6.85 6.33 3nnkL1 TRP 258 H 0.45 0.22 -0.12 -0.55 7.97 7.98 3nnkL1 TRP 258 HA -0.11 0.12 0.71 -0.75 4.62 4.59 3nnkL1 TRP 258 HB2 0.19 0.03 0.08 -0.04 3.23 3.49 3nnkL1 TRP 258 HB3 0.16 0.01 0.06 -0.04 3.23 3.41 3nnkL1 TRP 258 HD1 0.22 0.29 0.06 -0.04 7.22 7.75 3nnkL1 TRP 258 HE1 0.32 -0.02 0.01 -0.04 10.20 10.47 3nnkL1 TRP 258 HE3 0.07 0.11 0.04 -0.04 7.59 7.77 3nnkL1 TRP 258 HZ2 0.13 -0.04 -0.00 -0.04 7.44 7.49 3nnkL1 TRP 258 HZ3 0.08 0.14 0.14 -0.04 7.13 7.44 3nnkL1 TRP 258 HH2 0.08 -0.02 -0.01 -0.04 7.19 7.20 3nnkL1 GLY 259 H 0.33 0.11 -0.26 -0.55 8.43 8.06 3nnkL1 GLY 259 HA2 0.40 0.13 0.56 -0.51 4.01 4.59 3nnkL1 GLY 259 HA3 0.54 0.03 0.34 -0.51 4.01 4.41 3nnkL1 PRO 260 HA 0.08 0.10 0.32 -0.51 4.44 4.42 3nnkL1 PRO 260 HB2 0.08 0.04 -0.05 -0.04 2.28 2.30 3nnkL1 PRO 260 HB3 0.06 0.02 0.10 -0.04 2.02 2.17 3nnkL1 PRO 260 HG2 0.15 0.01 0.07 -0.04 2.03 2.22 3nnkL1 PRO 260 HG3 0.10 0.04 0.08 -0.04 2.03 2.21 3nnkL1 PRO 260 HD2 0.33 0.09 0.22 -0.04 3.68 4.28 3nnkL1 PRO 260 HD3 0.12 0.16 0.17 -0.04 3.65 4.06 3nnkL1 GLU 261 H 0.14 0.03 -0.41 -0.55 8.60 7.82 3nnkL1 GLU 261 HA 0.07 0.06 0.37 -0.75 4.29 4.04 3nnkL1 ARG 262 H 0.10 0.31 -0.24 -0.55 8.46 8.07 3nnkL1 ARG 262 HA 0.05 0.23 0.28 -0.75 4.34 4.14 3nnkL1 ARG 262 HB2 0.06 0.10 0.06 -0.04 1.90 2.08 3nnkL1 ARG 262 HB3 0.30 -0.10 0.16 -0.04 1.80 2.12 3nnkL1 ARG 262 HG2 0.05 0.11 -0.41 -0.04 1.67 1.38 3nnkL1 ARG 262 HG3 0.06 -0.10 -0.09 -0.04 1.67 1.50 3nnkL1 ARG 262 HD2 -0.02 -0.15 -0.01 -0.04 3.22 3.00 3nnkL1 ARG 262 HD3 -0.09 0.16 0.02 -0.04 3.22 3.27 3nnkL1 LEU 263 H 0.15 0.40 -0.17 -0.55 8.37 8.20 3nnkL1 LEU 263 HA 0.12 0.00 0.27 -0.75 4.35 3.99 3nnkL1 LEU 263 HB2 0.09 -0.01 -0.05 -0.04 1.64 1.63 3nnkL1 LEU 263 HB3 0.11 -0.01 -0.25 -0.04 1.64 1.46 3nnkL1 LEU 263 HG -0.05 -0.04 -0.10 -0.04 1.64 1.41 3nnkL1 LEU 263 HD13 0.02 -0.03 -0.32 -0.04 0.93 0.57 3nnkL1 LEU 263 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.76 3nnkL1 ASN 264 H 0.13 0.11 0.10 -0.55 8.53 8.33 3nnkL1 ASN 264 HA 0.18 0.04 0.41 -0.75 4.76 4.63 3nnkL1 ASN 264 HB2 0.16 0.04 0.13 -0.04 2.88 3.17 3nnkL1 ASN 264 HB3 0.07 0.02 0.13 -0.04 2.79 2.97 3nnkL1 ASN 264 HD21 0.12 -0.07 -0.06 -0.04 7.03 6.98 3nnkL1 ASN 264 HD22 0.11 0.04 -0.01 -0.04 7.74 7.84 3nnkL1 HIS 265 H -0.33 0.15 0.27 -0.55 8.41 7.95 3nnkL1 HIS 265 HA -0.08 0.16 0.87 -0.75 4.63 4.84 3nnkL1 HIS 265 HB2 -0.05 0.09 -0.11 -0.04 3.26 3.14 3nnkL1 HIS 265 HB3 -0.28 -0.00 0.08 -0.04 3.20 2.96 3nnkL1 HIS 265 HD2 -0.04 -0.04 0.02 -0.04 6.97 6.86 3nnkL1 HIS 265 HE1 -0.35 0.24 0.01 -0.04 7.75 7.60 3nnkL1 HIS 266 H -0.83 0.24 0.21 -0.55 8.41 7.48 3nnkL1 HIS 266 HA -0.25 0.09 0.38 -0.75 4.63 4.10 3nnkL1 HIS 266 HB2 -0.15 -0.02 0.07 -0.04 3.26 3.12 3nnkL1 HIS 266 HB3 -0.58 0.14 -0.18 -0.04 3.20 2.54 3nnkL1 HIS 266 HD2 -0.04 0.20 -0.57 -0.04 6.97 6.52 3nnkL1 HIS 266 HE1 0.29 0.06 -0.03 -0.04 7.75 8.04 3nnkL1 THR 267 H -0.03 0.16 0.08 -0.55 8.28 7.94 3nnkL1 THR 267 HA -0.17 0.08 0.64 -0.75 4.39 4.19 3nnkL1 THR 267 HB -0.01 -0.01 0.17 -0.04 4.32 4.42 3nnkL1 THR 267 HG23 -0.05 0.02 -0.01 -0.04 1.22 1.14 3nnkL1 GLU 268 H -0.13 0.22 0.21 -0.55 8.60 8.35 3nnkL1 GLU 268 HA 0.18 -0.01 0.29 -0.75 4.29 4.00 3nnkL1 GLU 268 HB2 0.05 0.11 0.11 -0.04 2.09 2.31 3nnkL1 GLU 268 HB3 -0.10 -0.00 0.07 -0.04 1.99 1.91 3nnkL1 GLU 268 HG2 -0.24 0.06 -0.08 -0.04 2.34 2.04 3nnkL1 GLU 268 HG3 0.04 -0.02 -0.35 -0.04 2.34 1.98 3nnkL1 ALA 269 H 0.19 0.11 0.11 -0.55 8.40 8.27 3nnkL1 ALA 269 HA 0.01 0.09 0.48 -0.75 4.34 4.16 3nnkL1 ALA 269 HB3 0.07 0.00 0.13 -0.04 1.41 1.57 3nnkL1 THR 270 H -0.09 0.27 0.30 -0.55 8.28 8.21 3nnkL1 THR 270 HA -0.25 0.08 0.21 -0.75 4.39 3.68 3nnkL1 THR 270 HB -0.24 -0.05 0.16 -0.04 4.32 4.15 3nnkL1 THR 270 HG23 -0.46 -0.01 -0.02 -0.04 1.22 0.69 3nnkL1 THR 271 H -0.21 0.10 -0.02 -0.55 8.28 7.61 3nnkL1 THR 271 HA -0.42 0.18 0.44 -0.75 4.39 3.83 3nnkL1 THR 271 HB -0.07 -0.10 0.09 -0.04 4.32 4.20 3nnkL1 THR 271 HG23 0.00 0.03 -0.03 -0.04 1.22 1.18 3nnkL1 ALA 272 H -0.06 0.05 -0.25 -0.55 8.40 7.60 3nnkL1 ALA 272 HA 0.03 0.07 0.41 -0.75 4.34 4.09 3nnkL1 ALA 272 HB3 0.04 0.02 -0.01 -0.04 1.41 1.42 3nnkL1 LEU 273 H -0.04 0.53 -0.31 -0.55 8.37 8.00 3nnkL1 LEU 273 HA 0.16 -0.02 0.41 -0.75 4.35 4.14 3nnkL1 LEU 273 HB2 0.09 0.00 -0.03 -0.04 1.64 1.67 3nnkL1 LEU 273 HB3 -0.02 0.20 0.07 -0.04 1.64 1.85 3nnkL1 LEU 273 HG 0.25 -0.07 -0.04 -0.04 1.64 1.74 3nnkL1 LEU 273 HD13 0.15 -0.01 -0.09 -0.04 0.93 0.94 3nnkL1 LEU 273 HD23 0.26 0.01 -0.27 -0.04 0.89 0.85 3nnkL1 PHE 274 H -0.04 0.46 -0.10 -0.55 8.34 8.11 3nnkL1 PHE 274 HA -0.10 -0.00 0.43 -0.75 4.62 4.19 3nnkL1 PHE 274 HB2 -0.03 0.14 0.10 -0.04 3.15 3.33 3nnkL1 PHE 274 HB3 -0.07 0.02 -0.07 -0.04 3.06 2.89 3nnkL1 PHE 274 HD2 -0.08 0.02 -0.04 -0.04 7.28 7.14 3nnkL1 PHE 274 HE2 -0.02 0.07 -0.15 -0.04 7.38 7.24 3nnkL1 PHE 274 HZ 0.03 -0.08 -0.05 -0.04 7.32 7.18 3nnkL1 GLY 275 H 0.13 0.52 -0.19 -0.55 8.43 8.34 3nnkL1 GLY 275 HA2 0.07 0.08 0.45 -0.51 4.01 4.09 3nnkL1 GLY 275 HA3 0.07 0.04 0.27 -0.51 4.01 3.88 3nnkL1 ALA 276 H 0.12 0.67 -0.10 -0.55 8.40 8.54 3nnkL1 ALA 276 HA 0.16 -0.02 0.39 -0.75 4.34 4.11 3nnkL1 ALA 276 HB3 0.16 -0.00 0.03 -0.04 1.41 1.55 3nnkL1 ARG 277 H 0.16 0.69 -0.18 -0.55 8.46 8.57 3nnkL1 ARG 277 HA 0.14 -0.00 0.44 -0.75 4.34 4.17 3nnkL1 ARG 277 HB2 0.13 0.05 0.08 -0.04 1.90 2.12 3nnkL1 ARG 277 HB3 0.04 0.12 0.14 -0.04 1.80 2.06 3nnkL1 ARG 277 HG2 0.00 -0.04 -0.23 -0.04 1.67 1.36 3nnkL1 ARG 277 HG3 0.07 -0.03 -0.05 -0.04 1.67 1.62 3nnkL1 ARG 277 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 3nnkL1 ARG 277 HD3 -0.21 0.03 -0.03 -0.04 3.22 2.97 3nnkL1 GLU 278 H 0.04 0.52 -0.15 -0.55 8.60 8.47 3nnkL1 GLU 278 HA -0.02 -0.01 0.37 -0.75 4.29 3.87 3nnkL1 GLU 278 HB2 0.01 0.16 0.15 -0.04 2.09 2.37 3nnkL1 GLU 278 HB3 -0.01 -0.09 -0.09 -0.04 1.99 1.75 3nnkL1 GLU 278 HG2 -0.04 0.04 0.04 -0.04 2.34 2.34 3nnkL1 GLU 278 HG3 -0.03 0.01 -0.00 -0.04 2.34 2.29 3nnkL1 CYS 279 H 0.04 0.41 -0.27 -0.55 8.50 8.13 3nnkL1 CYS 279 HA 0.00 0.10 0.47 -0.75 4.58 4.40 3nnkL1 CYS 279 HB2 0.10 0.13 0.14 -0.04 2.97 3.30 3nnkL1 CYS 279 HB3 0.04 -0.02 -0.02 -0.04 2.97 2.93 3nnkL1 ALA 280 H -0.12 0.43 -0.12 -0.55 8.40 8.05 3nnkL1 ALA 280 HA -0.30 0.01 0.38 -0.75 4.34 3.68 3nnkL1 ALA 280 HB3 -0.77 0.03 0.01 -0.04 1.41 0.65 3nnkL1 ARG 281 H -0.08 0.61 -0.11 -0.55 8.46 8.33 3nnkL1 ARG 281 HA -0.06 -0.00 0.39 -0.75 4.34 3.92 3nnkL1 ARG 281 HB2 -0.03 0.15 0.08 -0.04 1.90 2.06 3nnkL1 ARG 281 HB3 -0.03 0.05 0.09 -0.04 1.80 1.87 3nnkL1 ARG 281 HG2 -0.02 -0.02 -0.07 -0.04 1.67 1.52 3nnkL1 ARG 281 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.62 3nnkL1 ARG 281 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.12 3nnkL1 ARG 281 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11 3nnkL1 LEU 282 H -0.04 0.64 -0.16 -0.55 8.37 8.27 3nnkL1 LEU 282 HA -0.01 -0.01 0.47 -0.75 4.35 4.05 3nnkL1 LEU 282 HB2 -0.01 0.21 0.17 -0.04 1.64 1.97 3nnkL1 LEU 282 HB3 0.01 -0.06 0.07 -0.04 1.64 1.61 3nnkL1 LEU 282 HG -0.02 0.25 0.11 -0.04 1.64 1.94 3nnkL1 LEU 282 HD13 -0.02 -0.04 -0.00 -0.04 0.93 0.84 3nnkL1 LEU 282 HD23 -0.01 -0.03 -0.00 -0.04 0.89 0.80 3nnkL1 ILE 283 H -0.05 0.41 -0.20 -0.55 8.25 7.86 3nnkL1 ILE 283 HA 0.01 0.08 0.52 -0.75 4.18 4.04 3nnkL1 ILE 283 HB -0.09 0.07 0.18 -0.04 1.89 2.00 3nnkL1 ILE 283 HG12 0.02 0.01 0.07 -0.04 1.49 1.55 3nnkL1 ILE 283 HG13 -0.01 0.06 0.07 -0.04 1.21 1.29 3nnkL1 ILE 283 HG23 -0.04 -0.03 -0.11 -0.04 0.93 0.71 3nnkL1 ILE 283 HD13 -0.04 -0.02 -0.04 -0.04 0.88 0.75 3nnkL1 LEU 284 H -0.06 0.59 -0.02 -0.55 8.37 8.34 3nnkL1 LEU 284 HA -0.02 -0.06 0.57 -0.75 4.35 4.08 3nnkL1 LEU 284 HB2 -0.04 0.12 0.10 -0.04 1.64 1.78 3nnkL1 LEU 284 HB3 -0.03 -0.04 0.07 -0.04 1.64 1.60 3nnkL1 LEU 284 HG -0.10 0.13 0.07 -0.04 1.64 1.70 3nnkL1 LEU 284 HD13 -0.06 0.01 0.06 -0.04 0.93 0.90 3nnkL1 LEU 284 HD23 -0.06 -0.06 -0.09 -0.04 0.89 0.65 3nnkL1 GLN 285 H -0.01 0.34 -0.31 -0.55 8.47 7.94 3nnkL1 GLN 285 HA 0.00 0.02 0.49 -0.75 4.36 4.12 3nnkL1 GLN 285 HB2 -0.01 0.06 0.23 -0.04 2.15 2.39 3nnkL1 GLN 285 HB3 -0.00 -0.04 -0.03 -0.04 2.02 1.91 3nnkL1 GLN 285 HG2 -0.01 -0.06 0.04 -0.04 2.40 2.34 3nnkL1 GLN 285 HG3 -0.01 0.13 0.06 -0.04 2.39 2.53 3nnkL1 GLN 285 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 3nnkL1 GLN 285 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 3nnkL1 GLU 286 H 0.02 0.48 -0.07 -0.55 8.60 8.47 3nnkL1 GLU 286 HA -0.01 0.01 0.57 -0.75 4.29 4.11 3nnkL1 GLU 286 HB2 0.02 -0.03 0.14 -0.04 2.09 2.18 3nnkL1 GLU 286 HB3 0.05 0.11 0.14 -0.04 1.99 2.24 3nnkL1 GLU 286 HG2 0.10 -0.03 -0.14 -0.04 2.34 2.23 3nnkL1 GLU 286 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 3nnkL1 GLY 287 H 0.05 0.26 -0.44 -0.55 8.43 7.75 3nnkL1 GLY 287 HA2 0.07 0.02 0.42 -0.51 4.01 4.01 3nnkL1 GLY 287 HA3 0.25 0.09 0.77 -0.51 4.01 4.61 3nnkL1 LEU 288 H 0.00 0.15 0.16 -0.55 8.37 8.14 3nnkL1 LEU 288 HA 0.01 0.16 0.35 -0.75 4.35 4.11 3nnkL1 LEU 288 HB2 -0.04 0.08 0.11 -0.04 1.64 1.75 3nnkL1 LEU 288 HB3 -0.05 -0.06 0.17 -0.04 1.64 1.66 3nnkL1 LEU 288 HG -0.05 -0.07 -0.20 -0.04 1.64 1.28 3nnkL1 LEU 288 HD13 -0.06 -0.00 0.06 -0.04 0.93 0.89 3nnkL1 LEU 288 HD23 -0.08 0.03 0.06 -0.04 0.89 0.86 3nnkL1 ASP 289 H -0.08 0.11 -0.01 -0.55 8.40 7.87 3nnkL1 ASP 289 HA -0.05 0.06 0.41 -0.75 4.63 4.29 3nnkL1 ASP 289 HB2 -0.30 0.01 0.06 -0.04 2.71 2.45 3nnkL1 ASP 289 HB3 -0.16 0.05 0.01 -0.04 2.70 2.55 3nnkL1 TYR 290 H -0.11 0.11 -0.29 -0.55 8.29 7.45 3nnkL1 TYR 290 HA 0.02 0.01 0.44 -0.75 4.56 4.28 3nnkL1 TYR 290 HB2 0.01 0.27 -0.02 -0.04 3.06 3.28 3nnkL1 TYR 290 HB3 0.01 -0.01 -0.02 -0.04 2.98 2.93 3nnkL1 TYR 290 HD2 0.00 0.12 0.14 -0.04 7.15 7.37 3nnkL1 TYR 290 HE2 0.00 -0.01 0.04 -0.04 6.85 6.84 3nnkL1 GLY 291 H 0.14 0.55 -0.16 -0.55 8.43 8.42 3nnkL1 GLY 291 HA2 0.13 0.01 0.45 -0.51 4.01 4.10 3nnkL1 GLY 291 HA3 0.13 0.11 0.34 -0.51 4.01 4.08 3nnkL1 ILE 292 H 0.07 0.63 -0.07 -0.55 8.25 8.33 3nnkL1 ILE 292 HA 0.11 0.08 0.35 -0.75 4.18 3.97 3nnkL1 ILE 292 HB 0.01 0.03 0.09 -0.04 1.89 1.98 3nnkL1 ILE 292 HG12 -0.03 -0.11 -0.57 -0.04 1.49 0.74 3nnkL1 ILE 292 HG13 -0.00 0.13 -0.21 -0.04 1.21 1.08 3nnkL1 ILE 292 HG23 0.02 -0.00 -0.21 -0.04 0.93 0.70 3nnkL1 ILE 292 HD13 -0.04 -0.04 -0.29 -0.04 0.88 0.47 3nnkL1 ALA 293 H 0.06 0.71 -0.06 -0.55 8.40 8.56 3nnkL1 ALA 293 HA 0.05 -0.02 0.49 -0.75 4.34 4.10 3nnkL1 ALA 293 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 3nnkL1 ARG 294 H 0.10 0.69 -0.12 -0.55 8.46 8.58 3nnkL1 ARG 294 HA -0.01 -0.06 0.48 -0.75 4.34 4.00 3nnkL1 ARG 294 HB2 0.07 -0.00 0.14 -0.04 1.90 2.07 3nnkL1 ARG 294 HB3 0.06 0.21 0.22 -0.04 1.80 2.25 3nnkL1 ARG 294 HG2 0.06 0.07 -0.12 -0.04 1.67 1.64 3nnkL1 ARG 294 HG3 0.15 -0.14 0.06 -0.04 1.67 1.70 3nnkL1 ARG 294 HD2 0.02 0.04 0.06 -0.04 3.22 3.30 3nnkL1 ARG 294 HD3 0.05 -0.08 0.03 -0.04 3.22 3.17 3nnkL1 HIS 295 H 0.20 0.48 -0.17 -0.55 8.41 8.37 3nnkL1 HIS 295 HA 0.11 0.02 0.50 -0.75 4.63 4.50 3nnkL1 HIS 295 HB2 0.04 0.19 0.32 -0.04 3.26 3.78 3nnkL1 HIS 295 HB3 0.05 -0.09 0.05 -0.04 3.20 3.17 3nnkL1 HIS 295 HD2 0.05 0.13 0.17 -0.04 6.97 7.27 3nnkL1 HIS 295 HE1 0.04 0.06 0.08 -0.04 7.75 7.89 3nnkL1 LYS 296 H 0.11 0.49 -0.04 -0.55 8.42 8.42 3nnkL1 LYS 296 HA 0.06 0.03 0.57 -0.75 4.32 4.23 3nnkL1 LYS 296 HB2 0.05 0.04 0.18 -0.04 1.87 2.11 3nnkL1 LYS 296 HB3 0.04 0.10 0.18 -0.04 1.79 2.07 3nnkL1 LYS 296 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.37 3nnkL1 LYS 296 HG3 0.03 -0.01 0.09 -0.04 1.46 1.52 3nnkL1 LYS 296 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 3nnkL1 LYS 296 HD3 0.02 0.02 -0.01 -0.04 1.68 1.68 3nnkL1 LYS 296 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 3nnkL1 LYS 296 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 3nnkL1 LEU 297 H -0.02 0.54 -0.16 -0.55 8.37 8.19 3nnkL1 LEU 297 HA 0.02 0.00 0.41 -0.75 4.35 4.04 3nnkL1 LEU 297 HB2 -0.09 0.07 0.13 -0.04 1.64 1.71 3nnkL1 LEU 297 HB3 -0.36 0.18 0.17 -0.04 1.64 1.59 3nnkL1 LEU 297 HG -0.22 -0.07 -0.23 -0.04 1.64 1.09 3nnkL1 LEU 297 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.81 3nnkL1 LEU 297 HD23 -0.15 -0.00 -0.02 -0.04 0.89 0.67 3nnkL1 HIS 298 H -0.07 0.48 -0.17 -0.55 8.41 8.10 3nnkL1 HIS 298 HA 0.10 -0.00 0.52 -0.75 4.63 4.49 3nnkL1 HIS 298 HB2 0.01 0.16 0.01 -0.04 3.26 3.40 3nnkL1 HIS 298 HB3 0.05 -0.04 0.01 -0.04 3.20 3.19 3nnkL1 HIS 298 HD2 -0.05 0.24 -0.27 -0.04 6.97 6.85 3nnkL1 HIS 298 HE1 0.01 -0.07 -0.08 -0.04 7.75 7.57 3nnkL1 GLY 299 H 0.08 0.49 -0.08 -0.55 8.43 8.37 3nnkL1 GLY 299 HA2 0.05 -0.01 0.60 -0.51 4.01 4.14 3nnkL1 GLY 299 HA3 0.05 0.38 0.48 -0.51 4.01 4.41 3nnkL1 ASP 300 H -0.04 0.59 -0.10 -0.55 8.40 8.30 3nnkL1 ASP 300 HA -0.12 0.03 0.48 -0.75 4.63 4.27 3nnkL1 ASP 300 HB2 -0.13 0.17 0.15 -0.04 2.71 2.85 3nnkL1 ASP 300 HB3 -0.31 -0.09 0.02 -0.04 2.70 2.29 3nnkL1 ALA 301 H -0.19 0.37 -0.22 -0.55 8.40 7.82 3nnkL1 ALA 301 HA -0.47 0.02 0.51 -0.75 4.34 3.65 3nnkL1 ALA 301 HB3 -0.29 0.03 0.11 -0.04 1.41 1.23 3nnkL1 LEU 302 H -0.05 0.48 -0.31 -0.55 8.37 7.95 3nnkL1 LEU 302 HA -0.03 -0.03 0.47 -0.75 4.35 4.01 3nnkL1 LEU 302 HB2 0.01 0.07 0.13 -0.04 1.64 1.81 3nnkL1 LEU 302 HB3 -0.00 0.25 0.13 -0.04 1.64 1.98 3nnkL1 LEU 302 HG -0.00 -0.07 -0.20 -0.04 1.64 1.33 3nnkL1 LEU 302 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 3nnkL1 LEU 302 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 3nnkL1 VAL 303 H -0.07 0.44 -0.20 -0.55 8.24 7.86 3nnkL1 VAL 303 HA -0.01 0.01 0.35 -0.75 4.13 3.73 3nnkL1 VAL 303 HB -0.08 0.11 0.15 -0.04 2.12 2.26 3nnkL1 VAL 303 HG13 -0.01 -0.03 -0.04 -0.04 0.97 0.85 3nnkL1 VAL 303 HG23 -0.03 0.11 0.10 -0.04 0.95 1.10 3nnkL1 LYS 304 H -0.13 0.55 -0.15 -0.55 8.42 8.14 3nnkL1 LYS 304 HA -0.04 -0.01 0.32 -0.75 4.32 3.83 3nnkL1 LYS 304 HB2 -0.17 0.10 0.08 -0.04 1.87 1.84 3nnkL1 LYS 304 HB3 -0.05 -0.07 -0.07 -0.04 1.79 1.57 3nnkL1 LYS 304 HG2 -0.07 -0.06 0.02 -0.04 1.46 1.31 3nnkL1 LYS 304 HG3 -0.17 0.11 0.07 -0.04 1.46 1.43 3nnkL1 LYS 304 HD2 -0.40 0.02 -0.03 -0.04 1.69 1.24 3nnkL1 LYS 304 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 3nnkL1 LYS 304 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 3nnkL1 LYS 304 HE3 -0.13 0.02 -0.01 -0.04 2.99 2.83 3nnkL1 GLY 305 H -0.05 0.50 -0.26 -0.55 8.43 8.07 3nnkL1 GLY 305 HA2 0.00 0.11 0.62 -0.51 4.01 4.23 3nnkL1 GLY 305 HA3 -0.02 0.05 0.32 -0.51 4.01 3.86 3nnkL1 ILE 306 H -0.01 0.63 -0.08 -0.55 8.25 8.25 3nnkL1 ILE 306 HA 0.03 -0.03 0.42 -0.75 4.18 3.85 3nnkL1 ILE 306 HB 0.02 0.14 0.16 -0.04 1.89 2.17 3nnkL1 ILE 306 HG12 0.00 0.25 0.06 -0.04 1.49 1.76 3nnkL1 ILE 306 HG13 0.03 -0.04 -0.08 -0.04 1.21 1.08 3nnkL1 ILE 306 HG23 0.07 0.00 -0.20 -0.04 0.93 0.76 3nnkL1 ILE 306 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 3nnkL1 GLN 307 H 0.01 0.77 0.01 -0.55 8.47 8.72 3nnkL1 GLN 307 HA 0.04 0.17 0.47 -0.75 4.36 4.29 3nnkL1 GLN 307 HB2 0.01 0.06 0.12 -0.04 2.15 2.29 3nnkL1 GLN 307 HB3 0.02 -0.06 -0.00 -0.04 2.02 1.93 3nnkL1 GLN 307 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 3nnkL1 GLN 307 HG3 0.01 0.17 0.02 -0.04 2.39 2.55 3nnkL1 GLN 307 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 3nnkL1 GLN 307 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 3nnkL1 ALA 308 H 0.02 0.51 -0.23 -0.55 8.40 8.16 3nnkL1 ALA 308 HA 0.03 0.04 0.46 -0.75 4.34 4.12 3nnkL1 ALA 308 HB3 0.04 -0.01 0.02 -0.04 1.41 1.41 3nnkL1 MET 309 H 0.05 0.42 -0.31 -0.55 8.47 8.09 3nnkL1 MET 309 HA 0.07 -0.09 0.53 -0.75 4.52 4.27 3nnkL1 MET 309 HB2 0.05 0.15 0.17 -0.04 2.15 2.48 3nnkL1 MET 309 HB3 0.11 0.08 0.04 -0.04 2.03 2.22 3nnkL1 MET 309 HG2 0.16 0.04 0.06 -0.04 2.63 2.85 3nnkL1 MET 309 HG3 0.07 -0.14 0.07 -0.04 2.56 2.52 3nnkL1 MET 309 HE3 -0.01 -0.00 -0.05 -0.04 2.10 1.99 3nnkL1 GLY 310 H 0.08 0.31 -0.48 -0.55 8.43 7.79 3nnkL1 GLY 310 HA2 0.08 0.02 0.24 -0.51 4.01 3.84 3nnkL1 GLY 310 HA3 0.11 0.09 0.68 -0.51 4.01 4.38 3nnkL1 LEU 311 H 0.11 0.36 0.09 -0.55 8.37 8.38 3nnkL1 LEU 311 HA 0.13 0.14 0.83 -0.75 4.35 4.69 3nnkL1 LEU 311 HB2 0.10 0.01 -0.01 -0.04 1.64 1.70 3nnkL1 LEU 311 HB3 0.11 0.08 -0.01 -0.04 1.64 1.79 3nnkL1 LEU 311 HG 0.21 -0.00 -0.34 -0.04 1.64 1.47 3nnkL1 LEU 311 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.90 3nnkL1 LEU 311 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 3nnkL1 GLU 312 H 0.07 0.17 0.17 -0.55 8.60 8.46 3nnkL1 GLU 312 HA 0.06 0.09 0.67 -0.75 4.29 4.34 3nnkL1 GLU 312 HB2 0.04 -0.02 0.09 -0.04 2.09 2.16 3nnkL1 GLU 312 HB3 0.05 0.05 0.09 -0.04 1.99 2.14 3nnkL1 GLU 312 HG2 0.04 0.00 0.03 -0.04 2.34 2.37 3nnkL1 GLU 312 HG3 0.06 0.04 0.04 -0.04 2.34 2.44 3nnkL1 THR 313 H 0.06 0.14 0.21 -0.55 8.28 8.14 3nnkL1 THR 313 HA 0.11 0.25 1.07 -0.75 4.39 5.07 3nnkL1 THR 313 HB 0.07 0.05 0.11 -0.04 4.32 4.52 3nnkL1 THR 313 HG23 0.05 0.01 -0.09 -0.04 1.22 1.15 3nnkL1 PHE 314 H 0.22 0.56 0.26 -0.55 8.34 8.82 3nnkL1 PHE 314 HA 0.03 0.10 0.77 -0.75 4.62 4.77 3nnkL1 PHE 314 HB2 0.03 -0.00 -0.15 -0.04 3.15 2.99 3nnkL1 PHE 314 HB3 0.05 -0.05 0.06 -0.04 3.06 3.08 3nnkL1 PHE 314 HD2 0.06 0.05 -0.09 -0.04 7.28 7.26 3nnkL1 PHE 314 HE2 0.12 -0.02 -0.03 -0.04 7.38 7.42 3nnkL1 PHE 314 HZ 0.31 -0.11 -0.34 -0.04 7.32 7.13 3nnkL1 GLY 315 H -0.54 0.09 0.19 -0.55 8.43 7.62 3nnkL1 GLY 315 HA2 -0.55 -0.04 0.41 -0.51 4.01 3.31 3nnkL1 GLY 315 HA3 -0.43 0.16 0.47 -0.51 4.01 3.71 3nnkL1 ASP 316 H -0.12 0.38 0.23 -0.55 8.40 8.34 3nnkL1 ASP 316 HA -0.05 0.09 0.75 -0.75 4.63 4.67 3nnkL1 ASP 316 HB2 -0.05 0.06 0.17 -0.04 2.71 2.84 3nnkL1 ASP 316 HB3 0.01 -0.02 0.21 -0.04 2.70 2.86 3nnkL1 LEU 317 H -0.02 0.22 0.17 -0.55 8.37 8.18 3nnkL1 LEU 317 HA -0.00 0.15 0.30 -0.75 4.35 4.05 3nnkL1 LEU 317 HB2 -0.02 -0.03 0.07 -0.04 1.64 1.62 3nnkL1 LEU 317 HB3 -0.01 0.05 0.09 -0.04 1.64 1.73 3nnkL1 LEU 317 HG -0.01 0.06 -0.02 -0.04 1.64 1.63 3nnkL1 LEU 317 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.88 3nnkL1 LEU 317 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 3nnkL1 LYS 318 H -0.03 0.01 -0.24 -0.55 8.42 7.61 3nnkL1 LYS 318 HA -0.12 0.13 0.53 -0.75 4.32 4.10 3nnkL1 LYS 318 HB2 -0.06 -0.04 0.02 -0.04 1.87 1.75 3nnkL1 LYS 318 HB3 -0.27 0.03 0.04 -0.04 1.79 1.54 3nnkL1 LYS 318 HG2 -0.07 0.05 0.04 -0.04 1.46 1.44 3nnkL1 LYS 318 HG3 -0.04 -0.07 0.04 -0.04 1.46 1.36 3nnkL1 LYS 318 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 3nnkL1 LYS 318 HD3 -0.03 0.02 0.02 -0.04 1.68 1.64 3nnkL1 LYS 318 HE2 -0.01 0.00 0.02 -0.04 2.99 2.97 3nnkL1 LYS 318 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 3nnkL1 HIS 319 H 0.04 0.24 -0.28 -0.55 8.41 7.86 3nnkL1 HIS 319 HA -0.02 0.25 0.86 -0.75 4.63 4.97 3nnkL1 HIS 319 HB2 -0.06 -0.05 0.07 -0.04 3.26 3.18 3nnkL1 HIS 319 HB3 -0.06 0.13 0.24 -0.04 3.20 3.47 3nnkL1 HIS 319 HD2 -0.06 -0.07 -0.08 -0.04 6.97 6.72 3nnkL1 HIS 319 HE1 -0.06 -0.05 0.01 -0.04 7.75 7.60 3nnkL1 LYS 320 H 0.01 0.22 -0.32 -0.55 8.42 7.78 3nnkL1 LYS 320 HA 0.06 0.13 0.60 -0.75 4.32 4.36 3nnkL1 LYS 320 HB2 0.02 -0.12 0.12 -0.04 1.87 1.84 3nnkL1 LYS 320 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 3nnkL1 LYS 320 HG2 0.05 0.29 0.10 -0.04 1.46 1.86 3nnkL1 LYS 320 HG3 0.06 -0.08 0.09 -0.04 1.46 1.49 3nnkL1 LYS 320 HD2 0.05 -0.13 0.09 -0.04 1.69 1.66 3nnkL1 LYS 320 HD3 0.02 -0.10 0.03 -0.04 1.68 1.59 3nnkL1 LYS 320 HE2 0.04 0.40 0.10 -0.04 2.99 3.49 3nnkL1 LYS 320 HE3 0.02 -0.12 0.00 -0.04 2.99 2.85 3nnkL1 MET 321 H 0.07 0.68 0.25 -0.55 8.47 8.93 3nnkL1 MET 321 HA 0.05 0.01 0.53 -0.75 4.52 4.36 3nnkL1 MET 321 HB2 0.07 0.09 0.02 -0.04 2.15 2.29 3nnkL1 MET 321 HB3 0.05 -0.18 -0.12 -0.04 2.03 1.74 3nnkL1 MET 321 HG2 0.05 -0.00 -0.11 -0.04 2.63 2.52 3nnkL1 MET 321 HG3 0.08 0.05 -0.34 -0.04 2.56 2.31 3nnkL1 MET 321 HE3 0.08 -0.04 -0.70 -0.04 2.10 1.41 3nnkL1 ASN 322 H 0.04 0.13 0.13 -0.55 8.53 8.29 3nnkL1 ASN 322 HA 0.05 0.09 0.44 -0.75 4.76 4.58 3nnkL1 ASN 322 HB2 0.05 0.10 0.12 -0.04 2.88 3.11 3nnkL1 ASN 322 HB3 0.12 -0.00 -0.27 -0.04 2.79 2.59 3nnkL1 ASN 322 HD21 0.04 -0.12 0.12 -0.04 7.03 7.03 3nnkL1 ASN 322 HD22 0.04 0.56 0.34 -0.04 7.74 8.63 3nnkL1 ASN 323 H 0.06 -0.07 -0.34 -0.55 8.53 7.64 3nnkL1 ASN 323 HA 0.14 0.34 0.62 -0.75 4.76 5.10 3nnkL1 ASN 323 HB2 0.12 -0.07 -0.02 -0.04 2.88 2.87 3nnkL1 ASN 323 HB3 0.22 0.06 0.04 -0.04 2.79 3.07 3nnkL1 ASN 323 HD21 -0.01 0.37 0.05 -0.04 7.03 7.41 3nnkL1 ASN 323 HD22 0.03 -0.06 -0.03 -0.04 7.74 7.64 3nnkL1 VAL 324 H 0.07 0.38 -0.29 -0.55 8.24 7.85 3nnkL1 VAL 324 HA 0.07 0.19 0.69 -0.75 4.13 4.32 3nnkL1 VAL 324 HB 0.08 -0.05 -0.13 -0.04 2.12 1.97 3nnkL1 VAL 324 HG13 0.07 0.00 -0.13 -0.04 0.97 0.88 3nnkL1 VAL 324 HG23 0.06 -0.01 -0.34 -0.04 0.95 0.62 3nnkL1 LEU 325 H 0.07 0.27 0.06 -0.55 8.37 8.23 3nnkL1 LEU 325 HA 0.09 0.14 0.74 -0.75 4.35 4.56 3nnkL1 LEU 325 HB2 0.05 0.08 -0.18 -0.04 1.64 1.55 3nnkL1 LEU 325 HB3 0.06 -0.07 -0.01 -0.04 1.64 1.59 3nnkL1 LEU 325 HG 0.04 0.07 -0.01 -0.04 1.64 1.69 3nnkL1 LEU 325 HD13 0.04 -0.02 -0.19 -0.04 0.93 0.72 3nnkL1 LEU 325 HD23 0.07 0.01 -0.02 -0.04 0.89 0.91 3nnkL1 GLY 326 H 0.15 0.23 0.11 -0.55 8.43 8.37 3nnkL1 GLY 326 HA2 0.12 0.33 0.92 -0.51 4.01 4.87 3nnkL1 GLY 326 HA3 0.21 -0.02 0.31 -0.51 4.01 4.00 3nnkL1 VAL 327 H 0.16 0.77 0.30 -0.55 8.24 8.92 3nnkL1 VAL 327 HA 0.13 0.22 0.98 -0.75 4.13 4.71 3nnkL1 VAL 327 HB 0.37 -0.10 0.08 -0.04 2.12 2.43 3nnkL1 VAL 327 HG13 0.26 0.03 -0.18 -0.04 0.97 1.03 3nnkL1 VAL 327 HG23 0.11 0.01 -0.18 -0.04 0.95 0.85 3nnkL1 VAL 328 H 0.08 0.74 0.18 -0.55 8.24 8.69 3nnkL1 VAL 328 HA -0.10 0.10 0.57 -0.75 4.13 3.94 3nnkL1 VAL 328 HB 0.02 -0.06 0.06 -0.04 2.12 2.10 3nnkL1 VAL 328 HG13 -0.05 0.02 -0.14 -0.04 0.97 0.76 3nnkL1 VAL 328 HG23 0.10 -0.02 -0.30 -0.04 0.95 0.69 3nnkL1 ILE 329 H -0.41 0.62 0.28 -0.55 8.25 8.19 3nnkL1 ILE 329 HA -0.69 0.07 0.43 -0.75 4.18 3.22 3nnkL1 ILE 329 HB -0.56 0.05 0.01 -0.04 1.89 1.35 3nnkL1 ILE 329 HG12 -3.55 0.01 -0.15 -0.04 1.49 -2.24 3nnkL1 ILE 329 HG13 -1.11 0.04 -0.32 -0.04 1.21 -0.22 3nnkL1 ILE 329 HG23 -0.57 -0.00 -0.12 -0.04 0.93 0.20 3nnkL1 ILE 329 HD13 -1.01 -0.07 -0.41 -0.04 0.88 -0.66 3nnkL1 PRO 330 HA -0.08 -0.02 0.47 -0.51 4.44 4.31 3nnkL1 PRO 330 HB2 -0.28 0.03 -0.05 -0.04 2.28 1.94 3nnkL1 PRO 330 HB3 -0.10 0.05 0.08 -0.04 2.02 2.01 3nnkL1 PRO 330 HG2 -1.18 0.02 0.02 -0.04 2.03 0.85 3nnkL1 PRO 330 HG3 -0.42 0.08 0.08 -0.04 2.03 1.73 3nnkL1 PRO 330 HD2 -0.13 0.01 0.14 -0.04 3.68 3.66 3nnkL1 PRO 330 HD3 -0.07 0.24 0.27 -0.04 3.65 4.05 3nnkL1 GLN 331 H -0.02 0.07 0.19 -0.55 8.47 8.17 3nnkL1 GLN 331 HA -0.06 0.04 0.51 -0.75 4.36 4.10 3nnkL1 GLY 332 H -0.03 0.08 0.18 -0.55 8.43 8.12 3nnkL1 GLY 332 HA2 0.00 -0.06 0.32 -0.51 4.01 3.76 3nnkL1 GLY 332 HA3 0.03 0.13 0.57 -0.51 4.01 4.23 3nnkL1 ILE 333 H -0.03 0.25 -0.07 -0.55 8.25 7.85 3nnkL1 ILE 333 HA 0.04 0.14 0.78 -0.75 4.18 4.39 3nnkL1 ASN 334 H 0.05 0.21 0.09 -0.55 8.53 8.33 3nnkL1 ASN 334 HA -0.02 0.10 0.64 -0.75 4.76 4.73 3nnkL1 ASN 334 HB2 0.02 0.11 0.11 -0.04 2.88 3.08 3nnkL1 ASN 334 HB3 0.05 0.01 0.20 -0.04 2.79 3.01 3nnkL1 ASN 334 HD21 -0.01 0.01 0.05 -0.04 7.03 7.05 3nnkL1 ASN 334 HD22 -0.02 0.11 0.08 -0.04 7.74 7.87 3nnkL1 GLY 335 H -0.08 0.27 0.25 -0.55 8.43 8.33 3nnkL1 GLY 335 HA2 0.58 0.16 0.34 -0.51 4.01 4.58 3nnkL1 GLY 335 HA3 -0.12 0.08 0.30 -0.51 4.01 3.76 3nnkL1 ASP 336 H 0.04 0.11 -0.03 -0.55 8.40 7.97 3nnkL1 ASP 336 HA 0.14 0.12 0.53 -0.75 4.63 4.67 3nnkL1 GLN 337 H 0.10 0.08 -0.38 -0.55 8.47 7.72 3nnkL1 GLN 337 HA 0.08 0.08 0.49 -0.75 4.36 4.25 3nnkL1 GLN 337 HB2 0.06 -0.08 0.09 -0.04 2.15 2.19 3nnkL1 GLN 337 HB3 0.09 0.21 0.12 -0.04 2.02 2.40 3nnkL1 GLN 337 HG2 0.09 0.03 -0.11 -0.04 2.40 2.37 3nnkL1 GLN 337 HG3 0.07 -0.02 0.05 -0.04 2.39 2.44 3nnkL1 GLN 337 HE21 0.03 0.04 0.01 -0.04 6.97 7.01 3nnkL1 GLN 337 HE22 0.05 -0.02 0.01 -0.04 7.69 7.68 3nnkL1 ALA 338 H 0.17 0.42 -0.12 -0.55 8.40 8.33 3nnkL1 ALA 338 HA 0.04 0.08 0.46 -0.75 4.34 4.16 3nnkL1 ALA 338 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 3nnkL1 ARG 339 H 0.12 0.36 -0.26 -0.55 8.46 8.13 3nnkL1 ARG 339 HA -0.05 0.04 0.47 -0.75 4.34 4.05 3nnkL1 ARG 339 HB2 0.12 0.04 0.19 -0.04 1.90 2.21 3nnkL1 ARG 339 HB3 0.07 -0.01 0.01 -0.04 1.80 1.83 3nnkL1 ARG 339 HG2 0.04 0.08 -0.05 -0.04 1.67 1.71 3nnkL1 ARG 339 HG3 0.19 0.08 -0.00 -0.04 1.67 1.89 3nnkL1 ARG 339 HD2 0.26 -0.02 -0.21 -0.04 3.22 3.21 3nnkL1 ARG 339 HD3 0.22 -0.08 -0.10 -0.04 3.22 3.22 3nnkL1 LYS 340 H 0.07 0.41 -0.21 -0.55 8.42 8.13 3nnkL1 LYS 340 HA 0.05 0.03 0.50 -0.75 4.32 4.14 3nnkL1 LYS 340 HB2 0.06 0.08 0.18 -0.04 1.87 2.14 3nnkL1 LYS 340 HB3 0.06 0.13 0.14 -0.04 1.79 2.08 3nnkL1 LYS 340 HG2 0.04 -0.03 -0.01 -0.04 1.46 1.42 3nnkL1 LYS 340 HG3 0.05 -0.02 0.07 -0.04 1.46 1.51 3nnkL1 LYS 340 HD2 0.05 -0.02 0.01 -0.04 1.69 1.69 3nnkL1 LYS 340 HD3 0.05 0.02 -0.01 -0.04 1.68 1.71 3nnkL1 LYS 340 HE2 0.04 0.01 -0.00 -0.04 2.99 2.99 3nnkL1 LYS 340 HE3 0.04 -0.01 0.01 -0.04 2.99 2.98 3nnkL1 LEU 341 H 0.06 0.43 -0.20 -0.55 8.37 8.11 3nnkL1 LEU 341 HA 0.07 0.02 0.52 -0.75 4.35 4.20 3nnkL1 LEU 341 HB2 0.07 0.09 0.16 -0.04 1.64 1.92 3nnkL1 LEU 341 HB3 0.12 -0.01 0.01 -0.04 1.64 1.71 3nnkL1 LEU 341 HG 0.11 0.15 0.06 -0.04 1.64 1.92 3nnkL1 LEU 341 HD13 0.25 -0.00 -0.02 -0.04 0.93 1.11 3nnkL1 LEU 341 HD23 0.11 -0.02 -0.02 -0.04 0.89 0.92 3nnkL1 MET 342 H 0.00 0.63 -0.04 -0.55 8.47 8.51 3nnkL1 MET 342 HA 0.06 0.01 0.48 -0.75 4.52 4.31 3nnkL1 MET 342 HB2 -0.07 0.04 0.20 -0.04 2.15 2.28 3nnkL1 MET 342 HB3 -0.09 0.04 0.01 -0.04 2.03 1.95 3nnkL1 MET 342 HG2 -0.17 0.15 0.05 -0.04 2.63 2.62 3nnkL1 MET 342 HG3 -0.28 -0.08 -0.06 -0.04 2.56 2.09 3nnkL1 MET 342 HE3 -0.24 0.02 -0.06 -0.04 2.10 1.77 3nnkL1 LEU 343 H 0.04 0.33 -0.31 -0.55 8.37 7.89 3nnkL1 LEU 343 HA 0.04 0.08 0.42 -0.75 4.35 4.13 3nnkL1 LEU 343 HB2 0.03 0.08 0.13 -0.04 1.64 1.84 3nnkL1 LEU 343 HB3 0.03 0.01 0.18 -0.04 1.64 1.83 3nnkL1 LEU 343 HG 0.03 0.00 -0.18 -0.04 1.64 1.45 3nnkL1 LEU 343 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 3nnkL1 LEU 343 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.83 3nnkL1 GLU 344 H 0.04 0.68 0.12 -0.55 8.60 8.89 3nnkL1 GLU 344 HA 0.01 0.07 0.40 -0.75 4.29 4.02 3nnkL1 GLU 344 HB2 0.03 0.20 0.20 -0.04 2.09 2.47 3nnkL1 GLU 344 HB3 0.00 -0.03 0.01 -0.04 1.99 1.94 3nnkL1 GLU 344 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 3nnkL1 GLU 344 HG3 0.02 -0.05 0.04 -0.04 2.34 2.31 3nnkL1 ASP 345 H 0.04 0.33 -0.14 -0.55 8.40 8.09 3nnkL1 ASP 345 HA -0.13 0.17 0.80 -0.75 4.63 4.73 3nnkL1 ASP 345 HB2 -0.05 0.19 0.10 -0.04 2.71 2.92 3nnkL1 ASP 345 HB3 -0.29 -0.04 0.09 -0.04 2.70 2.41 3nnkL1 PHE 346 H 0.13 0.08 -0.18 -0.55 8.34 7.81 3nnkL1 PHE 346 HA -0.04 0.18 0.95 -0.75 4.62 4.96 3nnkL1 PHE 346 HB2 -0.05 0.18 0.20 -0.04 3.15 3.44 3nnkL1 PHE 346 HB3 -0.05 -0.06 0.09 -0.04 3.06 3.00 3nnkL1 PHE 346 HD2 -0.05 0.06 -0.03 -0.04 7.28 7.21 3nnkL1 PHE 346 HE2 -0.07 -0.03 -0.07 -0.04 7.38 7.17 3nnkL1 PHE 346 HZ -0.07 -0.04 -0.04 -0.04 7.32 7.14 3nnkL1 GLY 347 H 0.07 0.16 -0.04 -0.55 8.43 8.08 3nnkL1 GLY 347 HA2 0.03 0.17 0.39 -0.51 4.01 4.09 3nnkL1 GLY 347 HA3 0.03 0.05 0.52 -0.51 4.01 4.10 3nnkL1 ILE 348 H 0.07 0.59 0.02 -0.55 8.25 8.38 3nnkL1 ILE 348 HA 0.01 0.17 1.00 -0.75 4.18 4.60 3nnkL1 ILE 348 HB -0.04 -0.02 0.00 -0.04 1.89 1.79 3nnkL1 ILE 348 HG12 -0.00 -0.03 -0.11 -0.04 1.49 1.30 3nnkL1 ILE 348 HG13 0.06 0.09 -0.46 -0.04 1.21 0.86 3nnkL1 ILE 348 HG23 -0.06 -0.01 -0.15 -0.04 0.93 0.67 3nnkL1 ILE 348 HD13 -0.04 -0.02 -0.10 -0.04 0.88 0.68 3nnkL1 GLU 349 H 0.00 0.52 0.23 -0.55 8.60 8.81 3nnkL1 GLU 349 HA -0.00 0.18 0.93 -0.75 4.29 4.65 3nnkL1 GLU 349 HB2 0.02 0.03 -0.05 -0.04 2.09 2.06 3nnkL1 GLU 349 HB3 0.02 -0.13 0.14 -0.04 1.99 1.98 3nnkL1 GLU 349 HG2 0.03 -0.01 -0.36 -0.04 2.34 1.96 3nnkL1 GLU 349 HG3 0.03 0.05 -0.01 -0.04 2.34 2.38 3nnkL1 ILE 350 H -0.05 0.19 0.08 -0.55 8.25 7.92 3nnkL1 ILE 350 HA -0.03 0.31 0.75 -0.75 4.18 4.46 3nnkL1 ILE 350 HB -0.11 0.02 0.00 -0.04 1.89 1.76 3nnkL1 ILE 350 HG12 -0.22 0.01 -0.00 -0.04 1.49 1.24 3nnkL1 ILE 350 HG13 -0.13 -0.05 -0.16 -0.04 1.21 0.83 3nnkL1 ILE 350 HG23 -0.16 0.02 -0.10 -0.04 0.93 0.65 3nnkL1 ILE 350 HD13 -0.83 -0.00 -0.13 -0.04 0.88 -0.12 3nnkL1 GLY 351 H 0.04 0.61 0.30 -0.55 8.43 8.83 3nnkL1 GLY 351 HA2 0.04 0.03 0.61 -0.51 4.01 4.18 3nnkL1 GLY 351 HA3 0.04 0.06 0.46 -0.51 4.01 4.06 3nnkL1 THR 352 H 0.00 0.10 0.23 -0.55 8.28 8.07 3nnkL1 THR 352 HA 0.07 0.17 0.88 -0.75 4.39 4.76 3nnkL1 THR 352 HB 0.10 0.01 0.13 -0.04 4.32 4.52 3nnkL1 THR 352 HG23 -0.19 -0.01 -0.07 -0.04 1.22 0.91 3nnkL1 SER 353 H -0.09 0.12 0.24 -0.55 8.46 8.19 3nnkL1 SER 353 HA -0.27 0.15 0.85 -0.75 4.49 4.47 3nnkL1 SER 353 HB2 -0.08 0.02 -0.29 -0.04 3.95 3.56 3nnkL1 SER 353 HB3 -0.03 -0.03 -0.05 -0.04 3.93 3.78 3nnkL1 PHE 354 H -0.05 0.17 0.14 -0.55 8.34 8.05 3nnkL1 PHE 354 HA -0.05 0.21 0.93 -0.75 4.62 4.96 3nnkL1 PHE 354 HB2 0.00 -0.05 0.04 -0.04 3.15 3.10 3nnkL1 PHE 354 HB3 -0.05 0.00 0.09 -0.04 3.06 3.06 3nnkL1 PHE 354 HD2 -0.08 -0.02 -0.02 -0.04 7.28 7.13 3nnkL1 PHE 354 HE2 0.01 0.01 -0.05 -0.04 7.38 7.31 3nnkL1 PHE 354 HZ 0.03 0.03 -0.04 -0.04 7.32 7.30 3nnkL1 GLY 355 H 0.09 0.16 0.17 -0.55 8.43 8.31 3nnkL1 GLY 355 HA2 -0.02 0.09 0.35 -0.51 4.01 3.91 3nnkL1 GLY 355 HA3 0.01 0.14 0.68 -0.51 4.01 4.33 3nnkL1 PRO 356 HA -0.12 0.12 0.31 -0.51 4.44 4.23 3nnkL1 PRO 356 HB2 -0.30 0.08 0.09 -0.04 2.28 2.10 3nnkL1 PRO 356 HB3 -0.25 0.04 0.12 -0.04 2.02 1.89 3nnkL1 PRO 356 HG2 -0.93 0.04 -0.00 -0.04 2.03 1.10 3nnkL1 PRO 356 HG3 -0.68 0.04 0.06 -0.04 2.03 1.42 3nnkL1 PRO 356 HD2 -0.34 0.11 0.25 -0.04 3.68 3.66 3nnkL1 PRO 356 HD3 -0.26 0.12 0.19 -0.04 3.65 3.66 3nnkL1 LEU 357 H -0.04 0.06 -1.01 -0.55 8.37 6.84 3nnkL1 LEU 357 HA -0.13 0.26 0.84 -0.75 4.35 4.57 3nnkL1 LEU 357 HB2 0.04 0.01 -0.08 -0.04 1.64 1.57 3nnkL1 LEU 357 HB3 -0.17 -0.02 0.06 -0.04 1.64 1.47 3nnkL1 LEU 357 HG 0.04 -0.08 -0.22 -0.04 1.64 1.34 3nnkL1 LEU 357 HD13 -0.11 0.00 -0.01 -0.04 0.93 0.77 3nnkL1 LEU 357 HD23 -0.29 0.04 -0.07 -0.04 0.89 0.54 3nnkL1 HIS 358 H 0.05 0.54 -0.10 -0.55 8.41 8.36 3nnkL1 HIS 358 HA -0.12 0.04 0.52 -0.75 4.63 4.32 3nnkL1 HIS 358 HB2 0.01 -0.08 0.11 -0.04 3.26 3.25 3nnkL1 HIS 358 HB3 -0.03 0.03 0.11 -0.04 3.20 3.26 3nnkL1 HIS 358 HD2 -0.00 0.01 -0.04 -0.04 6.97 6.89 3nnkL1 HIS 358 HE1 0.03 -0.03 0.06 -0.04 7.75 7.78 3nnkL1 GLY 359 H -0.59 0.12 0.24 -0.55 8.43 7.66 3nnkL1 GLY 359 HA2 -0.43 -0.10 0.38 -0.51 4.01 3.35 3nnkL1 GLY 359 HA3 -0.34 0.09 0.47 -0.51 4.01 3.72 3nnkL1 LYS 360 H -0.28 0.20 -0.50 -0.55 8.42 7.29 3nnkL1 LYS 360 HA -0.26 0.21 0.88 -0.75 4.32 4.39 3nnkL1 LYS 360 HB2 -0.19 0.06 -0.04 -0.04 1.87 1.66 3nnkL1 LYS 360 HB3 -0.16 -0.04 -0.00 -0.04 1.79 1.55 3nnkL1 LYS 360 HG2 -0.15 0.09 -0.41 -0.04 1.46 0.96 3nnkL1 LYS 360 HG3 -0.12 0.07 -0.14 -0.04 1.46 1.23 3nnkL1 LYS 360 HD2 -0.10 -0.03 -0.01 -0.04 1.69 1.51 3nnkL1 LYS 360 HD3 -0.13 0.04 -0.07 -0.04 1.68 1.49 3nnkL1 LYS 360 HE2 -0.08 -0.01 -0.06 -0.04 2.99 2.80 3nnkL1 LYS 360 HE3 -0.07 0.02 -0.03 -0.04 2.99 2.87 3nnkL1 VAL 361 H -0.31 0.21 0.21 -0.55 8.24 7.81 3nnkL1 VAL 361 HA -0.29 0.29 1.01 -0.75 4.13 4.38 3nnkL1 VAL 361 HB -0.25 -0.05 0.03 -0.04 2.12 1.80 3nnkL1 VAL 361 HG13 -0.12 0.01 -0.27 -0.04 0.97 0.55 3nnkL1 VAL 361 HG23 -0.37 -0.01 -0.27 -0.04 0.95 0.26 3nnkL1 TRP 362 H -0.05 0.75 0.31 -0.55 7.97 8.43 3nnkL1 TRP 362 HA -0.07 0.18 0.96 -0.75 4.62 4.94 3nnkL1 TRP 362 HB2 -0.04 0.01 0.10 -0.04 3.23 3.26 3nnkL1 TRP 362 HB3 -0.04 0.02 -0.05 -0.04 3.23 3.12 3nnkL1 TRP 362 HD1 -0.06 0.06 -0.07 -0.04 7.22 7.11 3nnkL1 TRP 362 HE1 -0.06 0.15 0.04 -0.04 10.20 10.29 3nnkL1 TRP 362 HE3 -0.07 0.02 -0.17 -0.04 7.59 7.33 3nnkL1 TRP 362 HZ2 -0.08 -0.07 -0.07 -0.04 7.44 7.19 3nnkL1 TRP 362 HZ3 -0.16 0.09 -0.11 -0.04 7.13 6.91 3nnkL1 TRP 362 HH2 -0.16 0.05 -0.09 -0.04 7.19 6.95 3nnkL1 ARG 363 H 0.16 0.73 0.19 -0.55 8.46 8.99 3nnkL1 ARG 363 HA 0.10 0.37 1.03 -0.75 4.34 5.09 3nnkL1 ARG 363 HB2 0.04 -0.07 0.06 -0.04 1.90 1.90 3nnkL1 ARG 363 HB3 0.06 -0.01 -0.08 -0.04 1.80 1.74 3nnkL1 ARG 363 HG2 0.05 0.03 -0.23 -0.04 1.67 1.48 3nnkL1 ARG 363 HG3 0.01 -0.04 -0.45 -0.04 1.67 1.14 3nnkL1 ARG 363 HD2 0.05 0.16 -0.05 -0.04 3.22 3.35 3nnkL1 ARG 363 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 3nnkL1 ILE 364 H 0.08 0.63 0.21 -0.55 8.25 8.62 3nnkL1 ILE 364 HA 0.02 0.26 1.07 -0.75 4.18 4.78 3nnkL1 ILE 364 HB 0.03 -0.02 0.10 -0.04 1.89 1.96 3nnkL1 ILE 364 HG12 -0.07 0.01 -0.07 -0.04 1.49 1.31 3nnkL1 ILE 364 HG13 0.06 -0.14 -0.37 -0.04 1.21 0.71 3nnkL1 ILE 364 HG23 -0.03 0.02 -0.10 -0.04 0.93 0.78 3nnkL1 ILE 364 HD13 -0.06 0.00 -0.10 -0.04 0.88 0.69 3nnkL1 GLY 365 H 0.03 0.57 -0.00 -0.55 8.43 8.48 3nnkL1 GLY 365 HA2 0.05 0.11 0.64 -0.51 4.01 4.30 3nnkL1 GLY 365 HA3 0.05 0.18 0.18 -0.51 4.01 3.92 3nnkL1 THR 366 H 0.07 0.45 0.01 -0.55 8.28 8.26 3nnkL1 THR 366 HA 0.01 0.14 0.71 -0.75 4.39 4.50 3nnkL1 THR 366 HB 0.04 -0.06 0.03 -0.04 4.32 4.28 3nnkL1 THR 366 HG23 0.02 0.02 -0.20 -0.04 1.22 1.01 3nnkL1 MET 367 H 0.05 0.20 -0.12 -0.55 8.47 8.06 3nnkL1 MET 367 HA 0.31 0.25 0.95 -0.75 4.52 5.27 3nnkL1 MET 367 HB2 0.10 -0.06 -0.05 -0.04 2.15 2.09 3nnkL1 MET 367 HB3 0.14 0.07 0.10 -0.04 2.03 2.30 3nnkL1 MET 367 HG2 0.10 0.12 -0.23 -0.04 2.63 2.58 3nnkL1 MET 367 HG3 0.08 -0.06 -0.23 -0.04 2.56 2.30 3nnkL1 MET 367 HE3 0.06 0.02 -0.04 -0.04 2.10 2.09 3nnkL1 GLY 368 H 0.55 0.23 0.14 -0.55 8.43 8.80 3nnkL1 GLY 368 HA2 0.20 0.35 0.31 -0.51 4.01 4.36 3nnkL1 GLY 368 HA3 0.14 -0.09 0.15 -0.51 4.01 3.70 3nnkL1 TYR 369 H 0.19 0.15 0.11 -0.55 8.29 8.19 3nnkL1 TYR 369 HA -0.02 0.09 0.44 -0.75 4.56 4.32 3nnkL1 TYR 369 HB2 0.00 -0.07 0.06 -0.04 3.06 3.01 3nnkL1 TYR 369 HB3 0.00 0.15 -0.06 -0.04 2.98 3.03 3nnkL1 TYR 369 HD2 -0.01 0.02 -0.09 -0.04 7.15 7.03 3nnkL1 TYR 369 HE2 -0.02 -0.01 -0.00 -0.04 6.85 6.78 3nnkL1 ASN 370 H 0.04 0.40 -0.09 -0.55 8.53 8.32 3nnkL1 ASN 370 HA -0.23 0.07 0.58 -0.75 4.76 4.42 3nnkL1 ASN 370 HB2 0.00 0.12 0.13 -0.04 2.88 3.09 3nnkL1 ASN 370 HB3 -0.06 -0.02 0.14 -0.04 2.79 2.81 3nnkL1 ASN 370 HD21 0.04 -0.15 0.08 -0.04 7.03 6.96 3nnkL1 ASN 370 HD22 0.01 0.35 0.04 -0.04 7.74 8.09 3nnkL1 ALA 371 H -0.11 0.37 -0.86 -0.55 8.40 7.25 3nnkL1 ALA 371 HA -0.11 0.06 0.50 -0.75 4.34 4.03 3nnkL1 ALA 371 HB3 -0.30 0.05 -0.12 -0.04 1.41 0.99 3nnkL1 ARG 372 H -0.36 0.44 -0.03 -0.55 8.46 7.97 3nnkL1 ARG 372 HA -0.65 0.22 0.71 -0.75 4.34 3.87 3nnkL1 ARG 372 HB2 -0.31 -0.07 -0.07 -0.04 1.90 1.41 3nnkL1 ARG 372 HB3 -0.29 -0.21 0.08 -0.04 1.80 1.34 3nnkL1 ARG 372 HG2 -0.24 0.13 -0.09 -0.04 1.67 1.43 3nnkL1 ARG 372 HG3 -0.34 0.25 -0.34 -0.04 1.67 1.20 3nnkL1 ARG 372 HD2 -0.22 -0.07 0.01 -0.04 3.22 2.90 3nnkL1 ARG 372 HD3 -0.40 0.09 0.00 -0.04 3.22 2.87 3nnkL1 LYS 373 H -0.36 0.21 0.14 -0.55 8.42 7.86 3nnkL1 LYS 373 HA -0.13 0.15 0.55 -0.75 4.32 4.13 3nnkL1 LYS 373 HB2 -0.27 0.09 0.10 -0.04 1.87 1.75 3nnkL1 LYS 373 HB3 -0.26 -0.02 0.14 -0.04 1.79 1.61 3nnkL1 LYS 373 HG2 -0.44 -0.03 -0.20 -0.04 1.46 0.75 3nnkL1 LYS 373 HG3 -1.33 0.01 0.03 -0.04 1.46 0.13 3nnkL1 LYS 373 HD2 -0.46 0.01 -0.04 -0.04 1.69 1.16 3nnkL1 LYS 373 HD3 -0.78 0.06 -0.01 -0.04 1.68 0.90 3nnkL1 LYS 373 HE2 -0.19 0.01 0.02 -0.04 2.99 2.78 3nnkL1 LYS 373 HE3 -0.20 -0.04 -0.03 -0.04 2.99 2.69 3nnkL1 ASP 374 H -0.22 0.13 -0.03 -0.55 8.40 7.73 3nnkL1 ASP 374 HA -0.17 0.09 0.39 -0.75 4.63 4.20 3nnkL1 ASP 374 HB2 -0.10 0.05 0.06 -0.04 2.71 2.68 3nnkL1 ASP 374 HB3 -0.13 0.02 0.07 -0.04 2.70 2.62 3nnkL1 CYS 375 H -0.20 0.08 -0.37 -0.55 8.50 7.46 3nnkL1 CYS 375 HA -0.10 0.09 0.53 -0.75 4.58 4.34 3nnkL1 CYS 375 HB2 -0.17 0.13 0.14 -0.04 2.97 3.03 3nnkL1 CYS 375 HB3 -0.10 0.06 0.05 -0.04 2.97 2.93 3nnkL1 VAL 376 H -0.12 0.33 -0.13 -0.55 8.24 7.77 3nnkL1 VAL 376 HA -0.04 0.09 0.48 -0.75 4.13 3.90 3nnkL1 VAL 376 HB 0.08 0.06 0.18 -0.04 2.12 2.40 3nnkL1 VAL 376 HG13 0.04 -0.03 -0.16 -0.04 0.97 0.78 3nnkL1 VAL 376 HG23 0.06 0.07 0.11 -0.04 0.95 1.14 3nnkL1 MET 377 H -0.12 0.58 -0.04 -0.55 8.47 8.34 3nnkL1 MET 377 HA -0.18 -0.00 0.38 -0.75 4.52 3.97 3nnkL1 MET 377 HB2 -0.21 0.18 0.15 -0.04 2.15 2.22 3nnkL1 MET 377 HB3 -0.20 0.02 -0.07 -0.04 2.03 1.74 3nnkL1 MET 377 HG2 -0.49 -0.01 -0.03 -0.04 2.63 2.07 3nnkL1 MET 377 HG3 -0.57 -0.04 0.01 -0.04 2.56 1.93 3nnkL1 MET 377 HE3 -1.18 -0.01 -0.07 -0.04 2.10 0.80 3nnkL1 THR 378 H -0.11 0.49 -0.26 -0.55 8.28 7.85 3nnkL1 THR 378 HA -0.07 0.01 0.48 -0.75 4.39 4.06 3nnkL1 THR 378 HB -0.07 0.14 0.21 -0.04 4.32 4.55 3nnkL1 THR 378 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.02 3nnkL1 THR 379 H -0.09 0.48 -0.26 -0.55 8.28 7.85 3nnkL1 THR 379 HA -0.13 0.02 0.37 -0.75 4.39 3.89 3nnkL1 THR 379 HB -0.08 0.07 0.18 -0.04 4.32 4.44 3nnkL1 THR 379 HG23 -0.10 -0.02 -0.10 -0.04 1.22 0.95 3nnkL1 LEU 380 H -0.10 0.73 0.00 -0.55 8.37 8.45 3nnkL1 LEU 380 HA -0.10 0.03 0.38 -0.75 4.35 3.91 3nnkL1 LEU 380 HB2 -0.09 0.06 0.10 -0.04 1.64 1.67 3nnkL1 LEU 380 HB3 -0.06 -0.09 -0.10 -0.04 1.64 1.35 3nnkL1 LEU 380 HG -0.06 0.10 0.04 -0.04 1.64 1.68 3nnkL1 LEU 380 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.79 3nnkL1 LEU 380 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.77 3nnkL1 SER 381 H -0.11 0.50 -0.19 -0.55 8.46 8.11 3nnkL1 SER 381 HA -0.06 -0.05 0.36 -0.75 4.49 3.99 3nnkL1 SER 381 HB2 -0.01 -0.07 0.06 -0.04 3.95 3.89 3nnkL1 SER 381 HB3 -0.07 0.04 0.12 -0.04 3.93 3.99 3nnkL1 ALA 382 H -0.23 0.49 -0.24 -0.55 8.40 7.88 3nnkL1 ALA 382 HA -0.86 0.02 0.54 -0.75 4.34 3.28 3nnkL1 ALA 382 HB3 -0.69 0.04 0.10 -0.04 1.41 0.83 3nnkL1 LEU 383 H -0.26 0.60 -0.09 -0.55 8.37 8.08 3nnkL1 LEU 383 HA -0.29 -0.01 0.39 -0.75 4.35 3.69 3nnkL1 LEU 383 HB2 -0.20 0.24 0.17 -0.04 1.64 1.81 3nnkL1 LEU 383 HB3 -0.14 0.03 0.03 -0.04 1.64 1.51 3nnkL1 LEU 383 HG -0.32 -0.00 -0.03 -0.04 1.64 1.25 3nnkL1 LEU 383 HD13 -0.17 -0.00 -0.08 -0.04 0.93 0.64 3nnkL1 LEU 383 HD23 -0.53 -0.02 -0.01 -0.04 0.89 0.28 3nnkL1 GLU 384 H -0.11 0.60 -0.09 -0.55 8.60 8.45 3nnkL1 GLU 384 HA 0.03 0.06 0.44 -0.75 4.29 4.06 3nnkL1 GLU 384 HB2 -0.01 0.04 0.09 -0.04 2.09 2.18 3nnkL1 GLU 384 HB3 -0.01 0.07 0.09 -0.04 1.99 2.09 3nnkL1 GLU 384 HG2 0.04 -0.00 -0.11 -0.04 2.34 2.22 3nnkL1 GLU 384 HG3 0.05 0.05 0.05 -0.04 2.34 2.45 3nnkL1 ALA 385 H -0.10 0.48 -0.23 -0.55 8.40 8.00 3nnkL1 ALA 385 HA 0.06 -0.02 0.42 -0.75 4.34 4.04 3nnkL1 ALA 385 HB3 0.04 0.03 0.13 -0.04 1.41 1.56 3nnkL1 VAL 386 H -0.12 0.54 -0.20 -0.55 8.24 7.91 3nnkL1 VAL 386 HA 0.13 0.03 0.51 -0.75 4.13 4.04 3nnkL1 VAL 386 HB -0.13 0.12 0.15 -0.04 2.12 2.22 3nnkL1 VAL 386 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.85 3nnkL1 VAL 386 HG23 -0.05 0.02 -0.08 -0.04 0.95 0.80 3nnkL1 LEU 387 H 0.02 0.60 -0.04 -0.55 8.37 8.41 3nnkL1 LEU 387 HA 0.13 -0.01 0.38 -0.75 4.35 4.10 3nnkL1 LEU 387 HB2 0.17 0.06 0.16 -0.04 1.64 1.99 3nnkL1 LEU 387 HB3 0.46 0.06 -0.03 -0.04 1.64 2.09 3nnkL1 LEU 387 HG -0.07 0.04 0.04 -0.04 1.64 1.61 3nnkL1 LEU 387 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.82 3nnkL1 LEU 387 HD23 -0.06 -0.02 -0.04 -0.04 0.89 0.72 3nnkL1 ASN 388 H 0.12 0.53 -0.09 -0.55 8.53 8.55 3nnkL1 ASN 388 HA 0.10 0.15 0.38 -0.75 4.76 4.64 3nnkL1 ASN 388 HB2 0.10 0.08 0.09 -0.04 2.88 3.12 3nnkL1 ASN 388 HB3 0.08 -0.07 -0.01 -0.04 2.79 2.74 3nnkL1 ASN 388 HD21 0.01 -0.13 0.08 -0.04 7.03 6.95 3nnkL1 ASN 388 HD22 0.02 0.08 0.06 -0.04 7.74 7.86 3nnkL1 TYR 389 H 0.24 0.33 -0.35 -0.55 8.29 7.95 3nnkL1 TYR 389 HA 0.05 0.00 0.51 -0.75 4.56 4.36 3nnkL1 TYR 389 HB2 0.07 0.10 0.18 -0.04 3.06 3.37 3nnkL1 TYR 389 HB3 0.07 0.18 0.21 -0.04 2.98 3.39 3nnkL1 TYR 389 HD2 0.05 0.01 0.00 -0.04 7.15 7.17 3nnkL1 TYR 389 HE2 0.03 -0.04 -0.00 -0.04 6.85 6.80 3nnkL1 LEU 390 H 0.17 0.47 -0.19 -0.55 8.37 8.27 3nnkL1 LEU 390 HA -0.05 0.08 0.67 -0.75 4.35 4.29 3nnkL1 LEU 390 HB2 0.13 0.16 0.14 -0.04 1.64 2.02 3nnkL1 LEU 390 HB3 0.09 -0.04 0.20 -0.04 1.64 1.85 3nnkL1 LEU 390 HG 0.06 -0.07 0.06 -0.04 1.64 1.65 3nnkL1 LEU 390 HD13 0.08 0.02 -0.09 -0.04 0.93 0.90 3nnkL1 LEU 390 HD23 0.12 -0.02 -0.10 -0.04 0.89 0.85 3nnkL1 LYS 391 H 0.05 0.30 -0.84 -0.55 8.42 7.38 3nnkL1 LYS 391 HA 0.04 0.04 0.23 -0.75 4.32 3.87 3nnkL1 LYS 391 HB2 0.04 0.20 -0.09 -0.04 1.87 1.98 3nnkL1 LYS 391 HB3 0.03 -0.08 0.19 -0.04 1.79 1.89 3nnkL1 LYS 391 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.37 3nnkL1 LYS 391 HG3 -0.04 0.09 -0.15 -0.04 1.46 1.32 3nnkL1 LYS 391 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 3nnkL1 LYS 391 HD3 -0.01 0.04 -0.09 -0.04 1.68 1.57 3nnkL1 LYS 391 HE2 0.01 0.04 0.03 -0.04 2.99 3.03 3nnkL1 LYS 391 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.91 3nnkL1 PHE 392 H 0.22 0.64 -0.23 -0.55 8.34 8.41 3nnkL1 PHE 392 HA 0.03 0.17 0.83 -0.75 4.62 4.90 3nnkL1 PHE 392 HB2 0.07 0.01 -0.05 -0.04 3.15 3.14 3nnkL1 PHE 392 HB3 0.06 -0.07 -0.00 -0.04 3.06 3.01 3nnkL1 PHE 392 HD2 0.05 -0.05 -0.10 -0.04 7.28 7.14 3nnkL1 PHE 392 HE2 0.05 -0.03 -0.07 -0.04 7.38 7.29 3nnkL1 PHE 392 HZ 0.06 0.07 -0.08 -0.04 7.32 7.33 3nnkL1 PRO 393 HA -0.13 -0.00 0.36 -0.51 4.44 4.17 3nnkL1 PRO 393 HB2 -0.17 -0.02 -0.02 -0.04 2.28 2.04 3nnkL1 PRO 393 HB3 -0.09 -0.02 0.04 -0.04 2.02 1.92 3nnkL1 PRO 393 HG2 -0.11 -0.02 0.09 -0.04 2.03 1.95 3nnkL1 PRO 393 HG3 -0.06 0.07 0.05 -0.04 2.03 2.04 3nnkL1 PRO 393 HD2 -0.42 0.06 0.18 -0.04 3.68 3.46 3nnkL1 PRO 393 HD3 -0.06 0.37 0.37 -0.04 3.65 4.29 3nnkL1 THR 394 H -0.10 0.15 0.22 -0.55 8.28 8.01 3nnkL1 THR 394 HA -0.16 0.25 0.83 -0.75 4.39 4.56 3nnkL1 THR 394 HB 0.01 -0.02 0.12 -0.04 4.32 4.38 3nnkL1 THR 394 HG23 0.02 0.09 -0.12 -0.04 1.22 1.17 3nnkL1 THR 395 H -0.02 0.24 0.13 -0.55 8.28 8.08 3nnkL1 THR 395 HA -0.01 0.06 0.63 -0.75 4.39 4.32 3nnkL1 THR 395 HB 0.01 -0.01 0.13 -0.04 4.32 4.41 3nnkL1 THR 395 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 3nnkL1 GLN 396 H 0.01 0.15 0.20 -0.55 8.47 8.28 3nnkL1 GLN 396 HA 0.03 0.02 0.40 -0.75 4.36 4.05 3nnkL1 GLN 396 HB2 0.02 0.07 0.17 -0.04 2.15 2.36 3nnkL1 GLN 396 HB3 0.02 -0.01 0.17 -0.04 2.02 2.16 3nnkL1 GLN 396 HG2 0.03 -0.01 -0.13 -0.04 2.40 2.25 3nnkL1 GLN 396 HG3 0.03 -0.01 0.05 -0.04 2.39 2.42 3nnkL1 GLN 396 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 3nnkL1 GLN 396 HE22 0.03 0.00 0.01 -0.04 7.69 7.69 3nnkL1 GLY 397 H 0.05 0.16 0.21 -0.55 8.43 8.31 3nnkL1 GLY 397 HA2 0.10 -0.02 0.35 -0.51 4.01 3.93 3nnkL1 GLY 397 HA3 0.06 0.16 0.36 -0.51 4.01 4.08 3nnkL1 ALA 398 H 0.05 0.42 -0.38 -0.55 8.40 7.94 3nnkL1 ALA 398 HA 0.06 0.07 0.33 -0.75 4.34 4.05 3nnkL1 ALA 398 HB3 0.04 0.06 0.02 -0.04 1.41 1.48 3nnkL1 ALA 399 H 0.06 0.15 -0.07 -0.55 8.40 7.99 3nnkL1 ALA 399 HA 0.04 0.16 0.43 -0.75 4.34 4.22 3nnkL1 ALA 399 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 3nnkL1 MET 400 H 0.10 0.06 -0.27 -0.55 8.47 7.81 3nnkL1 MET 400 HA -0.00 0.09 0.50 -0.75 4.52 4.35 3nnkL1 MET 400 HB2 0.29 0.05 0.03 -0.04 2.15 2.49 3nnkL1 MET 400 HB3 0.24 0.02 0.01 -0.04 2.03 2.26 3nnkL1 MET 400 HG2 0.07 -0.05 -0.02 -0.04 2.63 2.59 3nnkL1 MET 400 HG3 0.10 0.05 0.00 -0.04 2.56 2.67 3nnkL1 MET 400 HE3 -0.34 0.02 0.05 -0.04 2.10 1.79 3nnkL1 GLN 401 H 0.19 0.39 -0.21 -0.55 8.47 8.30 3nnkL1 GLN 401 HA 0.34 0.00 0.42 -0.75 4.36 4.37 3nnkL1 GLN 401 HB2 0.12 0.12 0.15 -0.04 2.15 2.50 3nnkL1 GLN 401 HB3 0.11 0.13 0.17 -0.04 2.02 2.38 3nnkL1 GLN 401 HG2 0.06 0.01 -0.03 -0.04 2.40 2.40 3nnkL1 GLN 401 HG3 0.10 -0.03 -0.20 -0.04 2.39 2.22 3nnkL1 GLN 401 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 3nnkL1 GLN 401 HE22 0.06 -0.01 -0.02 -0.04 7.69 7.68 3nnkL1 ALA 402 H 0.11 0.45 -0.23 -0.55 8.40 8.18 3nnkL1 ALA 402 HA 0.09 0.02 0.36 -0.75 4.34 4.05 3nnkL1 ALA 402 HB3 0.04 0.04 -0.01 -0.04 1.41 1.43 3nnkL1 ALA 403 H 0.06 0.34 -0.21 -0.55 8.40 8.04 3nnkL1 ALA 403 HA -0.04 0.06 0.51 -0.75 4.34 4.12 3nnkL1 ALA 403 HB3 -0.02 0.03 0.10 -0.04 1.41 1.47 3nnkL1 TRP 404 H 0.27 0.62 -0.04 -0.55 7.97 8.27 3nnkL1 TRP 404 HA 0.21 -0.02 0.46 -0.75 4.62 4.51 3nnkL1 TRP 404 HB2 0.07 0.16 0.19 -0.04 3.23 3.61 3nnkL1 TRP 404 HB3 0.06 -0.01 -0.03 -0.04 3.23 3.21 3nnkL1 TRP 404 HD1 0.06 -0.02 0.04 -0.04 7.22 7.26 3nnkL1 TRP 404 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.14 3nnkL1 TRP 404 HE3 0.04 0.06 -0.33 -0.04 7.59 7.32 3nnkL1 TRP 404 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.37 3nnkL1 TRP 404 HZ3 0.02 -0.06 -0.06 -0.04 7.13 6.99 3nnkL1 TRP 404 HH2 0.01 -0.00 -0.02 -0.04 7.19 7.13 3nnkL1 ASP 405 H 0.25 0.64 -0.18 -0.55 8.40 8.56 3nnkL1 ASP 405 HA 0.14 0.00 0.48 -0.75 4.63 4.50 3nnkL1 ASP 405 HB2 0.11 0.10 0.12 -0.04 2.71 3.00 3nnkL1 ASP 405 HB3 0.08 -0.05 0.03 -0.04 2.70 2.72 3nnkL1 HIS 406 H 0.15 0.49 -0.17 -0.55 8.41 8.32 3nnkL1 HIS 406 HA -0.03 0.04 0.64 -0.75 4.63 4.53 3nnkL1 HIS 406 HB2 -0.09 0.01 0.12 -0.04 3.26 3.27 3nnkL1 HIS 406 HB3 -0.24 0.09 0.23 -0.04 3.20 3.25 3nnkL1 HIS 406 HD2 -0.07 -0.02 0.01 -0.04 6.97 6.85 3nnkL1 HIS 406 HE1 -0.22 0.27 0.12 -0.04 7.75 7.87 3nnkL1 TYR 407 H 0.08 0.60 0.01 -0.55 8.29 8.43 3nnkL1 TYR 407 HA -0.13 0.04 0.45 -0.75 4.56 4.17 3nnkL1 TYR 407 HB2 0.08 0.08 0.16 -0.04 3.06 3.35 3nnkL1 TYR 407 HB3 0.04 -0.04 -0.01 -0.04 2.98 2.93 3nnkL1 TYR 407 HD2 -0.05 0.01 -0.11 -0.04 7.15 6.97 3nnkL1 TYR 407 HE2 -0.00 -0.02 -0.08 -0.04 6.85 6.70 3nnkL1 ARG 408 H 0.18 0.54 -0.13 -0.55 8.46 8.50 3nnkL1 ARG 408 HA 0.09 0.04 0.51 -0.75 4.34 4.23 3nnkL1 ARG 408 HB2 0.11 0.07 0.15 -0.04 1.90 2.20 3nnkL1 ARG 408 HB3 0.06 -0.03 -0.01 -0.04 1.80 1.78 3nnkL1 SER 409 H 0.01 0.36 -0.29 -0.55 8.46 8.00 3nnkL1 SER 409 HA 0.00 0.04 0.51 -0.75 4.49 4.29 3nnkL1 SER 409 HB2 -0.04 0.09 0.20 -0.04 3.95 4.16 3nnkL1 SER 409 HB3 -0.01 -0.08 0.04 -0.04 3.93 3.84 3nnkL1 GLU 410 H -0.14 0.45 -0.20 -0.55 8.60 8.16 3nnkL1 GLU 410 HA -0.08 0.02 0.38 -0.75 4.29 3.86 3nnkL1 ARG 411 H -0.00 0.27 -0.68 -0.55 8.46 7.50 3nnkL1 ARG 411 HA 0.01 0.12 0.49 -0.75 4.34 4.20