============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 3 1.000 19.167 11.575 33.008 -99.200 -91.000 TRP 16 1.040 7.885 32.932 52.562 -99.200 -91.000 TRP6 16 1.020 9.104 31.521 51.091 -99.200 -91.000 HIS 17 0.900 1.325 27.763 49.963 -99.200 -91.000 TYR 19 0.840 4.325 21.282 50.148 -99.200 -91.000 TYR 40 0.840 16.726 15.222 53.334 -99.200 -91.000 PHE 50 1.000 6.756 16.446 55.717 -99.200 -91.000 TYR 51 0.840 13.084 11.932 51.199 -99.200 -91.000 HIS 63 0.900 16.271 -0.126 73.033 -99.200 -91.000 HIS 69 0.900 25.369 10.880 72.855 -99.200 -91.000 TYR 74 0.840 22.451 0.882 67.562 -99.200 -91.000 TRP 80 1.040 7.258 10.933 57.322 -99.200 -91.000 TRP6 80 1.020 9.493 11.454 57.903 -99.200 -91.000 TYR 89 0.840 3.472 -0.138 63.106 -99.200 -91.000 TRP 98 1.040 27.219 8.188 61.165 -99.200 -91.000 TRP6 98 1.020 28.693 9.716 60.093 -99.200 -91.000 HIS 104 0.900 12.816 11.143 40.399 -99.200 -91.000 TRP 126 1.040 22.089 3.033 48.953 -99.200 -91.000 TRP6 126 1.020 20.923 0.992 49.211 -99.200 -91.000 TYR 127 0.840 20.231 6.684 39.173 -99.200 -91.000 TRP 138 1.040 37.798 14.257 51.552 -99.200 -91.000 TRP6 138 1.020 35.688 13.542 50.738 -99.200 -91.000 HIS 153 0.900 20.356 21.717 33.619 -99.200 -91.000 PHE 161 1.000 29.660 13.649 49.450 -99.200 -91.000 TYR 175 0.840 33.231 13.313 45.370 -99.200 -91.000 TYR 176 0.840 30.354 19.138 39.607 -99.200 -91.000 PHE 177 1.000 27.904 11.590 43.586 -99.200 -91.000 TRP 185 1.040 37.226 14.051 43.375 -99.200 -91.000 TRP6 185 1.020 38.677 15.491 44.555 -99.200 -91.000 HIS 194 0.900 34.054 24.534 58.657 -99.200 -91.000 TYR 201 0.840 17.806 28.645 45.219 -99.200 -91.000 TRP 215 1.040 37.604 28.324 62.070 -99.200 -91.000 TRP6 215 1.020 39.069 28.692 60.259 -99.200 -91.000 HIS 232 0.900 33.253 24.896 43.380 -99.200 -91.000 TYR 236 0.840 31.873 33.648 54.301 -99.200 -91.000 TYR 260 0.840 29.866 41.045 61.420 -99.200 -91.000 PHE 271 1.000 15.260 28.596 53.809 -99.200 -91.000 TYR 273 0.840 14.221 29.395 47.928 -99.200 -91.000 TRP 280 1.040 11.071 36.815 50.284 -99.200 -91.000 TRP6 280 1.020 9.622 37.353 52.092 -99.200 -91.000 TYR 293 0.840 13.613 29.632 60.193 -99.200 -91.000 TRP 321 1.040 12.153 24.693 72.667 -99.200 -91.000 TRP6 321 1.020 13.977 26.039 73.378 -99.200 -91.000 TYR 324 0.840 20.638 21.025 61.465 -99.200 -91.000 PHE 328 1.000 10.079 21.442 49.983 -99.200 -91.000 TYR 331 0.840 13.810 21.758 41.487 -99.200 -91.000 TRP 332 1.040 9.919 16.423 38.061 -99.200 -91.000 TRP6 332 1.020 11.340 16.432 39.953 -99.200 -91.000 TYR 338 0.840 12.036 25.269 38.296 -99.200 -91.000 PHE 342 1.000 10.290 28.383 54.818 -99.200 -91.000 TYR 343 0.840 14.087 21.109 55.838 -99.200 -91.000 TRP 357 1.040 16.236 10.638 81.111 -99.200 -91.000 TRP6 357 1.020 18.455 11.042 81.815 -99.200 -91.000 TRP 358 1.040 11.805 11.833 74.612 -99.200 -91.000 TRP6 358 1.020 10.953 13.717 73.446 -99.200 -91.000 PHE 372 1.000 2.260 41.619 48.641 -99.200 -91.000 TRP 376 1.040 -2.172 30.976 63.371 -99.200 -91.000 TRP6 376 1.020 -3.477 29.013 63.115 -99.200 -91.000 TRP 378 1.040 2.270 27.802 60.454 -99.200 -91.000 TRP6 378 1.020 0.243 26.611 60.209 -99.200 -91.000 TYR 386 0.840 -0.495 16.572 77.989 -99.200 -91.000 PHE 387 1.000 5.939 13.136 74.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nncA1 ARG 82 HA -0.01 -0.06 0.19 -0.75 4.34 3.71 1nncA1 ARG 82 HB2 0.05 -0.00 0.14 -0.04 1.90 2.04 1nncA1 ARG 82 HB3 0.03 -0.03 0.05 -0.04 1.80 1.80 1nncA1 ARG 82 HG2 0.01 0.01 0.05 -0.04 1.67 1.71 1nncA1 ARG 82 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 1nncA1 ARG 82 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 1nncA1 ARG 82 HD3 0.00 0.00 0.03 -0.04 3.22 3.21 1nncA1 ASP 83 H 0.06 0.12 0.07 -0.55 8.40 8.10 1nncA1 ASP 83 HA -0.14 0.16 0.84 -0.75 4.63 4.74 1nncA1 ASP 83 HB2 0.02 -0.04 -0.01 -0.04 2.71 2.64 1nncA1 ASP 83 HB3 0.06 0.09 -0.03 -0.04 2.70 2.78 1nncA1 PHE 84 H -0.07 0.09 0.09 -0.55 8.34 7.89 1nncA1 PHE 84 HA 0.15 0.11 0.54 -0.75 4.62 4.67 1nncA1 PHE 84 HB2 0.04 -0.00 0.07 -0.04 3.15 3.21 1nncA1 PHE 84 HB3 0.05 -0.13 0.03 -0.04 3.06 2.97 1nncA1 PHE 84 HD2 0.08 0.04 -0.05 -0.04 7.28 7.32 1nncA1 PHE 84 HE2 0.10 -0.02 -0.02 -0.04 7.38 7.40 1nncA1 PHE 84 HZ 0.07 0.02 -0.02 -0.04 7.32 7.35 1nncA1 ASN 85 H 0.39 0.52 0.32 -0.55 8.53 9.22 1nncA1 ASN 85 HA 0.18 0.12 0.59 -0.75 4.76 4.90 1nncA1 ASN 85 HB2 0.52 0.01 -0.01 -0.04 2.88 3.37 1nncA1 ASN 85 HB3 0.19 -0.03 -0.08 -0.04 2.79 2.83 1nncA1 ASN 85 HD21 -0.35 0.01 -0.16 -0.04 7.03 6.49 1nncA1 ASN 85 HD22 -0.34 0.00 -0.19 -0.04 7.74 7.17 1nncA1 ASN 86 H 0.04 0.27 0.23 -0.55 8.53 8.53 1nncA1 ASN 86 HA -0.19 0.02 0.93 -0.75 4.76 4.77 1nncA1 ASN 86 HB2 0.04 0.02 0.08 -0.04 2.88 2.98 1nncA1 ASN 86 HB3 0.01 0.02 -0.03 -0.04 2.79 2.75 1nncA1 ASN 86 HD21 0.02 0.03 -0.04 -0.04 7.03 7.01 1nncA1 ASN 86 HD22 0.03 -0.01 -0.00 -0.04 7.74 7.72 1nncA1 LEU 87 H 0.64 0.17 0.10 -0.55 8.37 8.73 1nncA1 LEU 87 HA 0.32 0.15 0.57 -0.75 4.35 4.64 1nncA1 LEU 87 HB2 0.13 -0.11 0.19 -0.04 1.64 1.81 1nncA1 LEU 87 HB3 0.22 -0.01 -0.08 -0.04 1.64 1.73 1nncA1 LEU 87 HG 0.12 0.06 0.02 -0.04 1.64 1.80 1nncA1 LEU 87 HD13 -0.03 0.00 -0.19 -0.04 0.93 0.68 1nncA1 LEU 87 HD23 -0.28 0.03 -0.11 -0.04 0.89 0.49 1nncA1 THR 88 H 0.18 0.42 0.15 -0.55 8.28 8.49 1nncA1 THR 88 HA 0.08 0.17 0.84 -0.75 4.39 4.73 1nncA1 THR 88 HB 0.03 0.01 0.12 -0.04 4.32 4.44 1nncA1 THR 88 HG23 0.09 -0.00 -0.12 -0.04 1.22 1.14 1nncA1 LYS 89 H -0.19 0.04 0.01 -0.55 8.42 7.72 1nncA1 LYS 89 HA -0.18 0.27 0.95 -0.75 4.32 4.60 1nncA1 LYS 89 HB2 -1.67 -0.06 -0.01 -0.04 1.87 0.09 1nncA1 LYS 89 HB3 -0.47 0.11 0.16 -0.04 1.79 1.55 1nncA1 LYS 89 HG2 -0.21 0.07 -0.13 -0.04 1.46 1.15 1nncA1 LYS 89 HG3 -0.32 -0.13 -0.05 -0.04 1.46 0.91 1nncA1 LYS 89 HD2 -0.52 -0.06 -0.33 -0.04 1.69 0.74 1nncA1 LYS 89 HD3 -0.23 0.03 -0.62 -0.04 1.68 0.82 1nncA1 LYS 89 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.86 1nncA1 LYS 89 HE3 -0.02 -0.08 -0.05 -0.04 2.99 2.80 1nncA1 GLY 90 H -0.15 0.22 0.24 -0.55 8.43 8.19 1nncA1 GLY 90 HA2 0.03 0.12 0.83 -0.51 4.01 4.48 1nncA1 GLY 90 HA3 -0.02 0.08 0.36 -0.51 4.01 3.92 1nncA1 LEU 91 H 0.06 0.11 0.13 -0.55 8.37 8.13 1nncA1 LEU 91 HA 0.03 0.14 0.63 -0.75 4.35 4.39 1nncA1 LEU 91 HB2 0.04 -0.03 0.09 -0.04 1.64 1.69 1nncA1 LEU 91 HB3 -0.06 0.12 0.09 -0.04 1.64 1.75 1nncA1 LEU 91 HG 0.20 -0.06 0.01 -0.04 1.64 1.75 1nncA1 LEU 91 HD13 0.10 0.00 -0.05 -0.04 0.93 0.93 1nncA1 LEU 91 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.87 1nncA1 CYS 92 H -0.09 0.55 0.19 -0.55 8.50 8.60 1nncA1 CYS 92 HA -0.08 0.04 0.44 -0.75 4.58 4.23 1nncA1 CYS 92 HB2 -0.17 -0.03 -0.09 -0.04 2.97 2.64 1nncA1 CYS 92 HB3 -0.13 0.00 -0.02 -0.04 2.97 2.78 1nncA1 THR 93 H -0.09 0.07 0.09 -0.55 8.28 7.80 1nncA1 THR 93 HA -0.06 0.08 0.47 -0.75 4.39 4.14 1nncA1 THR 93 HB -0.09 -0.04 0.11 -0.04 4.32 4.26 1nncA1 THR 93 HG23 -0.03 0.01 -0.15 -0.04 1.22 1.01 1nncA1 ILE 94 H -0.07 0.17 0.10 -0.55 8.25 7.90 1nncA1 ILE 94 HA -0.54 0.14 0.77 -0.75 4.18 3.79 1nncA1 ILE 94 HB -0.25 -0.00 0.10 -0.04 1.89 1.69 1nncA1 ILE 94 HG12 -0.77 -0.07 -0.04 -0.04 1.49 0.57 1nncA1 ILE 94 HG13 -0.32 0.14 -0.08 -0.04 1.21 0.91 1nncA1 ILE 94 HG23 -1.83 0.00 -0.17 -0.04 0.93 -1.10 1nncA1 ILE 94 HD13 -0.20 0.01 -0.02 -0.04 0.88 0.62 1nncA1 ASN 95 H -0.43 0.66 0.31 -0.55 8.53 8.53 1nncA1 ASN 95 HA -0.09 0.14 0.84 -0.75 4.76 4.89 1nncA1 ASN 95 HB2 -0.65 0.07 -0.33 -0.04 2.88 1.92 1nncA1 ASN 95 HB3 -1.85 -0.08 -0.19 -0.04 2.79 0.64 1nncA1 ASN 95 HD21 -0.13 -0.11 -0.05 -0.04 7.03 6.70 1nncA1 ASN 95 HD22 -0.38 0.57 0.03 -0.04 7.74 7.91 1nncA1 SER 96 H -0.62 0.27 0.26 -0.55 8.46 7.83 1nncA1 SER 96 HA -0.27 0.09 0.28 -0.75 4.49 3.83 1nncA1 SER 96 HB2 0.07 0.03 0.17 -0.04 3.95 4.18 1nncA1 SER 96 HB3 0.04 0.20 0.13 -0.04 3.93 4.26 1nncA1 TRP 97 H 0.14 0.30 0.12 -0.55 7.97 7.97 1nncA1 TRP 97 HA -0.18 0.23 0.95 -0.75 4.62 4.86 1nncA1 TRP 97 HB2 0.05 -0.01 -0.05 -0.04 3.23 3.18 1nncA1 TRP 97 HB3 -0.05 0.04 -0.15 -0.04 3.23 3.03 1nncA1 TRP 97 HD1 -0.28 0.00 -0.23 -0.04 7.22 6.67 1nncA1 TRP 97 HE1 -1.85 0.01 -0.30 -0.04 10.20 8.01 1nncA1 TRP 97 HE3 -0.16 0.01 -0.60 -0.04 7.59 6.80 1nncA1 TRP 97 HZ2 -0.49 -0.01 -0.20 -0.04 7.44 6.70 1nncA1 TRP 97 HZ3 -0.18 0.10 -0.47 -0.04 7.13 6.54 1nncA1 TRP 97 HH2 -0.34 -0.03 -0.19 -0.04 7.19 6.59 1nncA1 HIS 98 H -0.17 0.73 0.28 -0.55 8.41 8.70 1nncA1 HIS 98 HA 0.15 0.18 0.90 -0.75 4.63 5.10 1nncA1 HIS 98 HB2 0.07 0.00 0.06 -0.04 3.26 3.36 1nncA1 HIS 98 HB3 0.02 -0.07 -0.08 -0.04 3.20 3.02 1nncA1 HIS 98 HD2 -0.07 -0.05 -0.27 -0.04 6.97 6.53 1nncA1 HIS 98 HE1 0.15 -0.03 -0.08 -0.04 7.75 7.75 1nncA1 ILE 99 H 0.23 0.11 0.12 -0.55 8.25 8.17 1nncA1 ILE 99 HA -0.24 0.08 0.48 -0.75 4.18 3.75 1nncA1 ILE 99 HB -0.35 0.01 0.08 -0.04 1.89 1.59 1nncA1 ILE 99 HG12 -0.81 -0.01 -0.10 -0.04 1.49 0.53 1nncA1 ILE 99 HG13 -0.34 0.02 -0.28 -0.04 1.21 0.57 1nncA1 ILE 99 HG23 0.14 -0.00 0.03 -0.04 0.93 1.07 1nncA1 ILE 99 HD13 -1.46 0.03 -0.01 -0.04 0.88 -0.60 1nncA1 TYR 100 H -0.05 0.61 0.46 -0.55 8.29 8.76 1nncA1 TYR 100 HA 0.07 0.15 0.86 -0.75 4.56 4.89 1nncA1 TYR 100 HB2 -0.09 -0.03 -0.13 -0.04 3.06 2.77 1nncA1 TYR 100 HB3 -0.03 -0.02 -0.24 -0.04 2.98 2.65 1nncA1 TYR 100 HD2 0.17 0.00 -0.12 -0.04 7.15 7.17 1nncA1 TYR 100 HE2 0.12 -0.02 -0.12 -0.04 6.85 6.79 1nncA1 GLY 101 H 0.08 0.36 0.29 -0.55 8.43 8.62 1nncA1 GLY 101 HA2 -0.11 0.22 0.72 -0.51 4.01 4.33 1nncA1 GLY 101 HA3 0.03 -0.03 0.22 -0.51 4.01 3.72 1nncA1 LYS 102 H 0.04 0.38 0.15 -0.55 8.42 8.44 1nncA1 LYS 102 HA 0.12 0.27 0.77 -0.75 4.32 4.73 1nncA1 LYS 102 HB2 -0.09 0.01 -0.10 -0.04 1.87 1.65 1nncA1 LYS 102 HB3 0.06 0.02 0.06 -0.04 1.79 1.90 1nncA1 LYS 102 HG2 0.13 -0.19 -0.00 -0.04 1.46 1.36 1nncA1 LYS 102 HG3 0.10 0.10 0.20 -0.04 1.46 1.81 1nncA1 LYS 102 HD2 0.32 -0.01 -0.02 -0.04 1.69 1.94 1nncA1 LYS 102 HD3 0.25 -0.01 -0.04 -0.04 1.68 1.83 1nncA1 LYS 102 HE2 0.29 0.01 -0.10 -0.04 2.99 3.15 1nncA1 LYS 102 HE3 0.33 -0.00 -0.05 -0.04 2.99 3.23 1nncA1 ASP 103 H 0.22 0.22 0.26 -0.55 8.40 8.55 1nncA1 ASP 103 HA 0.17 0.57 1.00 -0.75 4.63 5.62 1nncA1 ASP 103 HB2 0.30 0.10 -0.44 -0.04 2.71 2.63 1nncA1 ASP 103 HB3 0.59 -0.03 -0.18 -0.04 2.70 3.04 1nncA1 ASN 104 H 0.13 0.11 0.11 -0.55 8.53 8.33 1nncA1 ASN 104 HA 0.11 0.09 0.36 -0.75 4.76 4.56 1nncA1 ASN 104 HB2 0.09 0.24 -0.07 -0.04 2.88 3.09 1nncA1 ASN 104 HB3 0.09 -0.09 0.19 -0.04 2.79 2.93 1nncA1 ASN 104 HD21 0.12 0.02 -0.12 -0.04 7.03 7.01 1nncA1 ASN 104 HD22 0.09 0.11 -0.26 -0.04 7.74 7.64 1nncA1 ALA 105 H 0.09 -0.01 -0.18 -0.55 8.40 7.75 1nncA1 ALA 105 HA 0.01 0.14 0.23 -0.75 4.34 3.98 1nncA1 ALA 105 HB3 -0.01 0.05 0.10 -0.04 1.41 1.50 1nncA1 VAL 106 H 0.06 0.06 -0.20 -0.55 8.24 7.60 1nncA1 VAL 106 HA -0.00 0.14 0.36 -0.75 4.13 3.88 1nncA1 VAL 106 HB 0.12 -0.06 -0.09 -0.04 2.12 2.04 1nncA1 VAL 106 HG13 0.05 0.01 -0.18 -0.04 0.97 0.81 1nncA1 VAL 106 HG23 0.01 0.02 -0.20 -0.04 0.95 0.74 1nncA1 ARG 107 H 0.12 0.11 -0.27 -0.55 8.46 7.86 1nncA1 ARG 107 HA 0.20 -0.00 0.31 -0.75 4.34 4.08 1nncA1 ARG 107 HB2 0.10 0.13 0.11 -0.04 1.90 2.19 1nncA1 ARG 107 HB3 0.10 0.04 -0.07 -0.04 1.80 1.82 1nncA1 ARG 107 HG2 0.13 0.07 -0.19 -0.04 1.67 1.64 1nncA1 ARG 107 HG3 0.13 -0.16 -0.32 -0.04 1.67 1.28 1nncA1 ARG 107 HD2 0.08 -0.02 0.00 -0.04 3.22 3.25 1nncA1 ARG 107 HD3 0.09 0.01 0.04 -0.04 3.22 3.32 1nncA1 ILE 108 H 0.06 0.49 -0.14 -0.55 8.25 8.12 1nncA1 ILE 108 HA 0.02 0.06 0.36 -0.75 4.18 3.87 1nncA1 ILE 108 HB 0.02 0.08 0.06 -0.04 1.89 2.01 1nncA1 ILE 108 HG12 0.03 -0.04 -0.01 -0.04 1.49 1.43 1nncA1 ILE 108 HG13 0.05 -0.01 0.05 -0.04 1.21 1.26 1nncA1 ILE 108 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1nncA1 ILE 108 HD13 0.04 0.03 -0.01 -0.04 0.88 0.91 1nncA1 GLY 109 H 0.03 0.54 -0.21 -0.55 8.43 8.24 1nncA1 GLY 109 HA2 -0.04 -0.05 0.30 -0.51 4.01 3.71 1nncA1 GLY 109 HA3 -0.04 0.05 0.32 -0.51 4.01 3.83 1nncA1 GLU 110 H 0.06 0.37 -0.68 -0.55 8.60 7.81 1nncA1 GLU 110 HA -0.20 0.01 0.49 -0.75 4.29 3.84 1nncA1 GLU 110 HB2 -0.18 0.00 0.09 -0.04 2.09 1.96 1nncA1 GLU 110 HB3 -0.12 0.10 0.07 -0.04 1.99 2.00 1nncA1 GLU 110 HG2 -0.93 0.01 0.04 -0.04 2.34 1.43 1nncA1 GLU 110 HG3 -0.50 -0.09 -0.03 -0.04 2.34 1.67 1nncA1 ASP 111 H -0.04 0.44 -0.22 -0.55 8.40 8.04 1nncA1 ASP 111 HA -0.06 0.13 0.72 -0.75 4.63 4.66 1nncA1 ASP 111 HB2 -0.09 0.02 -0.20 -0.04 2.71 2.40 1nncA1 ASP 111 HB3 -0.05 0.02 0.07 -0.04 2.70 2.70 1nncA1 SER 112 H -0.04 0.38 0.02 -0.55 8.46 8.28 1nncA1 SER 112 HA -0.01 0.11 0.62 -0.75 4.49 4.46 1nncA1 SER 112 HB2 -0.03 0.05 -0.27 -0.04 3.95 3.66 1nncA1 SER 112 HB3 -0.02 -0.11 -0.09 -0.04 3.93 3.67 1nncA1 ASP 113 H -0.00 0.17 0.07 -0.55 8.40 8.09 1nncA1 ASP 113 HA -0.09 0.14 0.57 -0.75 4.63 4.50 1nncA1 ASP 113 HB2 -0.14 -0.04 0.23 -0.04 2.71 2.72 1nncA1 ASP 113 HB3 -0.24 -0.01 0.14 -0.04 2.70 2.55 1nncA1 VAL 114 H -0.12 0.54 0.18 -0.55 8.24 8.28 1nncA1 VAL 114 HA -0.23 0.12 0.71 -0.75 4.13 3.98 1nncA1 VAL 114 HB -0.14 -0.03 0.13 -0.04 2.12 2.04 1nncA1 VAL 114 HG13 -0.21 0.07 -0.15 -0.04 0.97 0.64 1nncA1 VAL 114 HG23 -0.10 -0.01 -0.28 -0.04 0.95 0.51 1nncA1 LEU 115 H -0.29 0.69 0.30 -0.55 8.37 8.52 1nncA1 LEU 115 HA -0.18 0.07 0.53 -0.75 4.35 4.02 1nncA1 LEU 115 HB2 -0.31 0.06 -0.01 -0.04 1.64 1.34 1nncA1 LEU 115 HB3 -0.18 0.03 -0.01 -0.04 1.64 1.44 1nncA1 LEU 115 HG -0.25 -0.10 -0.23 -0.04 1.64 1.01 1nncA1 LEU 115 HD13 -0.21 0.01 -0.22 -0.04 0.93 0.47 1nncA1 LEU 115 HD23 -0.15 -0.02 -0.17 -0.04 0.89 0.51 1nncA1 VAL 116 H -0.13 0.62 0.33 -0.55 8.24 8.51 1nncA1 VAL 116 HA -0.18 0.01 0.62 -0.75 4.13 3.82 1nncA1 VAL 116 HB -0.06 -0.05 0.07 -0.04 2.12 2.03 1nncA1 VAL 116 HG13 -0.01 0.00 0.02 -0.04 0.97 0.94 1nncA1 VAL 116 HG23 -0.20 -0.04 -0.28 -0.04 0.95 0.40 1nncA1 THR 117 H -0.08 0.07 0.29 -0.55 8.28 8.01 1nncA1 THR 117 HA -0.02 0.32 0.79 -0.75 4.39 4.73 1nncA1 THR 117 HB 0.02 -0.03 -0.00 -0.04 4.32 4.26 1nncA1 THR 117 HG23 -0.18 0.01 -0.42 -0.04 1.22 0.59 1nncA1 ARG 118 H 0.03 0.49 0.25 -0.55 8.46 8.68 1nncA1 ARG 118 HA 0.00 -0.04 0.17 -0.75 4.34 3.72 1nncA1 ARG 118 HB2 -0.00 0.12 -0.12 -0.04 1.90 1.86 1nncA1 ARG 118 HB3 -0.05 -0.02 0.09 -0.04 1.80 1.77 1nncA1 ARG 118 HG2 -0.03 -0.14 0.03 -0.04 1.67 1.50 1nncA1 ARG 118 HG3 -0.01 0.19 0.04 -0.04 1.67 1.85 1nncA1 ARG 118 HD2 -0.07 0.02 0.03 -0.04 3.22 3.16 1nncA1 ARG 118 HD3 -0.07 0.10 0.02 -0.04 3.22 3.23 1nncA1 GLU 119 H -0.07 0.10 0.15 -0.55 8.60 8.23 1nncA1 GLU 119 HA 0.12 0.05 0.40 -0.75 4.29 4.11 1nncA1 GLU 119 HB2 0.12 0.08 -0.00 -0.04 2.09 2.25 1nncA1 GLU 119 HB3 0.20 0.02 0.23 -0.04 1.99 2.40 1nncA1 GLU 119 HG2 0.15 0.02 0.06 -0.04 2.34 2.53 1nncA1 GLU 119 HG3 -0.09 -0.01 0.11 -0.04 2.34 2.31 1nncA1 PRO 120 HA -0.00 0.18 0.66 -0.51 4.44 4.77 1nncA1 PRO 120 HB2 -0.22 0.01 -0.00 -0.04 2.28 2.02 1nncA1 PRO 120 HB3 0.05 -0.05 -0.05 -0.04 2.02 1.93 1nncA1 PRO 120 HG2 0.02 0.04 -0.19 -0.04 2.03 1.85 1nncA1 PRO 120 HG3 0.04 -0.00 -0.10 -0.04 2.03 1.93 1nncA1 PRO 120 HD2 0.15 0.06 0.13 -0.04 3.68 3.98 1nncA1 PRO 120 HD3 0.06 -0.03 -0.08 -0.04 3.65 3.55 1nncA1 TYR 121 H -0.45 0.63 0.32 -0.55 8.29 8.24 1nncA1 TYR 121 HA -1.95 0.04 0.28 -0.75 4.56 2.18 1nncA1 TYR 121 HB2 -0.28 -0.12 0.18 -0.04 3.06 2.80 1nncA1 TYR 121 HB3 -0.32 0.39 0.11 -0.04 2.98 3.12 1nncA1 TYR 121 HD2 -0.16 0.17 -0.43 -0.04 7.15 6.69 1nncA1 TYR 121 HE2 -0.21 0.01 -0.31 -0.04 6.85 6.30 1nncA1 VAL 122 H -0.24 0.25 0.13 -0.55 8.24 7.83 1nncA1 VAL 122 HA -0.24 0.29 1.01 -0.75 4.13 4.43 1nncA1 VAL 122 HB -1.87 -0.02 -0.05 -0.04 2.12 0.14 1nncA1 VAL 122 HG13 -0.44 0.00 -0.16 -0.04 0.97 0.33 1nncA1 VAL 122 HG23 -0.42 -0.01 -0.24 -0.04 0.95 0.24 1nncA1 SER 123 H 0.02 0.62 0.24 -0.55 8.46 8.80 1nncA1 SER 123 HA 0.09 0.11 0.67 -0.75 4.49 4.61 1nncA1 SER 123 HB2 -0.20 0.06 -0.16 -0.04 3.95 3.61 1nncA1 SER 123 HB3 -0.48 -0.03 -0.10 -0.04 3.93 3.28 1nncA1 CYS 124 H 0.30 0.19 0.21 -0.55 8.50 8.64 1nncA1 CYS 124 HA 0.12 0.18 1.25 -0.75 4.58 5.38 1nncA1 CYS 124 HB2 0.52 -0.03 0.15 -0.04 2.97 3.56 1nncA1 CYS 124 HB3 0.29 0.19 0.04 -0.04 2.97 3.44 1nncA1 ASP 125 H -0.08 0.85 0.42 -0.55 8.40 9.05 1nncA1 ASP 125 HA -0.78 0.09 0.71 -0.75 4.63 3.90 1nncA1 ASP 125 HB2 -0.20 0.03 0.12 -0.04 2.71 2.62 1nncA1 ASP 125 HB3 -0.44 0.02 0.09 -0.04 2.70 2.33 1nncA1 PRO 126 HA -0.87 0.05 0.30 -0.51 4.44 3.40 1nncA1 PRO 126 HB2 -0.42 0.05 -0.01 -0.04 2.28 1.86 1nncA1 PRO 126 HB3 -0.57 0.07 0.10 -0.04 2.02 1.58 1nncA1 PRO 126 HG2 -0.62 0.27 0.02 -0.04 2.03 1.66 1nncA1 PRO 126 HG3 -1.80 -0.03 0.02 -0.04 2.03 0.17 1nncA1 PRO 126 HD2 -0.89 0.13 0.11 -0.04 3.68 2.99 1nncA1 PRO 126 HD3 -2.36 0.01 0.12 -0.04 3.65 1.38 1nncA1 ASP 127 H -0.29 -0.02 -0.40 -0.55 8.40 7.13 1nncA1 ASP 127 HA -0.05 0.30 1.02 -0.75 4.63 5.14 1nncA1 ASP 127 HB2 -0.06 0.01 0.11 -0.04 2.71 2.73 1nncA1 ASP 127 HB3 -0.09 0.04 -0.09 -0.04 2.70 2.51 1nncA1 GLU 128 H -0.12 0.21 -0.08 -0.55 8.60 8.06 1nncA1 GLU 128 HA -0.02 0.12 0.60 -0.75 4.29 4.24 1nncA1 GLU 128 HB2 -0.06 0.17 -0.21 -0.04 2.09 1.96 1nncA1 GLU 128 HB3 -0.07 -0.10 -0.16 -0.04 1.99 1.61 1nncA1 GLU 128 HG2 -0.07 0.02 -0.45 -0.04 2.34 1.80 1nncA1 GLU 128 HG3 -0.07 0.03 0.04 -0.04 2.34 2.29 1nncA1 CYS 129 H -0.00 0.24 0.17 -0.55 8.50 8.37 1nncA1 CYS 129 HA 0.07 0.12 0.97 -0.75 4.58 4.99 1nncA1 CYS 129 HB2 0.15 0.00 0.06 -0.04 2.97 3.15 1nncA1 CYS 129 HB3 0.16 0.04 -0.08 -0.04 2.97 3.04 1nncA1 ARG 130 H 0.04 0.65 0.29 -0.55 8.46 8.88 1nncA1 ARG 130 HA -0.30 0.09 0.92 -0.75 4.34 4.29 1nncA1 ARG 130 HB2 -0.20 -0.01 -0.02 -0.04 1.90 1.63 1nncA1 ARG 130 HB3 -0.48 0.16 0.07 -0.04 1.80 1.52 1nncA1 ARG 130 HG2 -0.19 0.00 -0.20 -0.04 1.67 1.24 1nncA1 ARG 130 HG3 -0.11 -0.12 -0.59 -0.04 1.67 0.81 1nncA1 ARG 130 HD2 -0.09 -0.02 -0.19 -0.04 3.22 2.88 1nncA1 ARG 130 HD3 -0.09 -0.02 -0.18 -0.04 3.22 2.89 1nncA1 PHE 131 H -0.69 0.55 0.18 -0.55 8.34 7.83 1nncA1 PHE 131 HA -0.64 0.16 0.85 -0.75 4.62 4.24 1nncA1 PHE 131 HB2 -1.96 0.10 -0.02 -0.04 3.15 1.22 1nncA1 PHE 131 HB3 -1.83 0.05 -0.07 -0.04 3.06 1.17 1nncA1 PHE 131 HD2 -0.14 0.13 -0.15 -0.04 7.28 7.08 1nncA1 PHE 131 HE2 -0.03 0.00 -0.18 -0.04 7.38 7.13 1nncA1 PHE 131 HZ -0.06 -0.04 -0.33 -0.04 7.32 6.85 1nncA1 TYR 132 H -0.59 0.67 0.38 -0.55 8.29 8.19 1nncA1 TYR 132 HA -0.46 0.33 1.01 -0.75 4.56 4.69 1nncA1 TYR 132 HB2 -1.37 -0.05 -0.17 -0.04 3.06 1.43 1nncA1 TYR 132 HB3 -0.93 0.02 -0.10 -0.04 2.98 1.93 1nncA1 TYR 132 HD2 -0.37 0.03 -0.32 -0.04 7.15 6.45 1nncA1 TYR 132 HE2 -0.14 0.03 -0.15 -0.04 6.85 6.55 1nncA1 ALA 133 H 0.07 0.54 0.33 -0.55 8.40 8.79 1nncA1 ALA 133 HA 0.07 0.24 0.35 -0.75 4.34 4.25 1nncA1 ALA 133 HB3 0.30 0.02 -0.16 -0.04 1.41 1.52 1nncA1 LEU 134 H 0.11 0.56 0.15 -0.55 8.37 8.64 1nncA1 LEU 134 HA 0.08 0.17 0.83 -0.75 4.35 4.67 1nncA1 LEU 134 HB2 0.11 0.12 0.17 -0.04 1.64 2.00 1nncA1 LEU 134 HB3 0.10 0.06 0.06 -0.04 1.64 1.82 1nncA1 LEU 134 HG 0.13 0.11 -0.09 -0.04 1.64 1.75 1nncA1 LEU 134 HD13 0.11 -0.04 -0.31 -0.04 0.93 0.65 1nncA1 LEU 134 HD23 0.17 -0.01 -0.25 -0.04 0.89 0.76 1nncA1 SER 135 H 0.03 0.60 0.35 -0.55 8.46 8.89 1nncA1 SER 135 HA -0.03 0.19 0.66 -0.75 4.49 4.56 1nncA1 SER 135 HB2 -0.06 -0.00 0.07 -0.04 3.95 3.92 1nncA1 SER 135 HB3 -0.01 0.01 0.16 -0.04 3.93 4.05 1nncA1 GLN 136 H -0.02 0.48 0.28 -0.55 8.47 8.66 1nncA1 GLN 136 HA 0.07 0.15 0.64 -0.75 4.36 4.48 1nncA1 GLN 136 HB2 0.01 -0.06 0.01 -0.04 2.15 2.07 1nncA1 GLN 136 HB3 0.06 -0.02 0.03 -0.04 2.02 2.06 1nncA1 GLN 136 HG2 0.03 0.01 -0.32 -0.04 2.40 2.08 1nncA1 GLN 136 HG3 0.04 0.05 -0.09 -0.04 2.39 2.36 1nncA1 GLN 136 HE21 0.07 0.36 -0.04 -0.04 6.97 7.31 1nncA1 GLN 136 HE22 0.05 0.07 -0.05 -0.04 7.69 7.72 1nncA1 GLY 137 H -0.01 -0.04 -0.02 -0.55 8.43 7.81 1nncA1 GLY 137 HA2 -0.03 -0.06 0.27 -0.51 4.01 3.68 1nncA1 GLY 137 HA3 0.03 0.20 0.38 -0.51 4.01 4.11 1nncA1 THR 138 H -0.06 0.21 0.05 -0.55 8.28 7.92 1nncA1 THR 138 HA -0.07 0.03 0.46 -0.75 4.39 4.06 1nncA1 THR 138 HB -0.02 0.20 -0.23 -0.04 4.32 4.23 1nncA1 THR 138 HG23 0.01 0.05 -0.47 -0.04 1.22 0.77 1nncA1 THR 139 H -0.06 0.06 0.10 -0.55 8.28 7.84 1nncA1 THR 139 HA -0.15 0.26 0.76 -0.75 4.39 4.52 1nncA1 THR 139 HB -0.11 0.06 0.15 -0.04 4.32 4.37 1nncA1 THR 139 HG23 -0.13 0.00 -0.19 -0.04 1.22 0.85 1nncA1 ILE 140 H -0.19 0.50 0.24 -0.55 8.25 8.24 1nncA1 ILE 140 HA -0.42 0.07 0.35 -0.75 4.18 3.42 1nncA1 ILE 140 HB -0.22 0.13 0.09 -0.04 1.89 1.84 1nncA1 ILE 140 HG12 -0.47 -0.04 -0.08 -0.04 1.49 0.85 1nncA1 ILE 140 HG13 -0.27 0.19 -0.04 -0.04 1.21 1.04 1nncA1 ILE 140 HG23 -1.23 -0.01 -0.11 -0.04 0.93 -0.46 1nncA1 ILE 140 HD13 -0.29 -0.02 -0.10 -0.04 0.88 0.43 1nncA1 ARG 141 H -0.09 0.08 -0.01 -0.55 8.46 7.89 1nncA1 ARG 141 HA 0.05 0.16 0.52 -0.75 4.34 4.33 1nncA1 ARG 141 HB2 -0.02 0.06 0.12 -0.04 1.90 2.02 1nncA1 ARG 141 HB3 -0.01 -0.07 -0.04 -0.04 1.80 1.63 1nncA1 ARG 141 HG2 -0.01 0.02 0.06 -0.04 1.67 1.69 1nncA1 ARG 141 HG3 0.04 -0.04 0.11 -0.04 1.67 1.75 1nncA1 ARG 141 HD2 0.13 -0.10 -0.05 -0.04 3.22 3.16 1nncA1 ARG 141 HD3 -0.05 0.28 0.14 -0.04 3.22 3.55 1nncA1 GLY 142 H -0.04 0.02 -0.59 -0.55 8.43 7.27 1nncA1 GLY 142 HA2 0.01 0.07 0.46 -0.51 4.01 4.04 1nncA1 GLY 142 HA3 0.02 -0.08 0.27 -0.51 4.01 3.70 1nncA1 LYS 143 H -0.02 0.13 0.18 -0.55 8.42 8.15 1nncA1 LYS 143 HA -0.02 0.16 0.39 -0.75 4.32 4.10 1nncA1 LYS 143 HB2 -0.22 -0.03 0.11 -0.04 1.87 1.69 1nncA1 LYS 143 HB3 -0.17 0.03 0.10 -0.04 1.79 1.72 1nncA1 LYS 143 HG2 -0.04 0.07 0.07 -0.04 1.46 1.53 1nncA1 LYS 143 HG3 -0.04 -0.03 0.13 -0.04 1.46 1.48 1nncA1 LYS 143 HD2 -0.10 -0.02 0.05 -0.04 1.69 1.58 1nncA1 LYS 143 HD3 -0.09 0.01 0.04 -0.04 1.68 1.61 1nncA1 LYS 143 HE2 -0.03 0.03 0.03 -0.04 2.99 2.98 1nncA1 LYS 143 HE3 -0.03 -0.01 0.04 -0.04 2.99 2.96 1nncA1 HIS 144 H 0.04 0.01 -0.28 -0.55 8.41 7.64 1nncA1 HIS 144 HA -0.02 0.16 0.54 -0.75 4.63 4.55 1nncA1 HIS 144 HB2 -0.05 -0.04 -0.01 -0.04 3.26 3.12 1nncA1 HIS 144 HB3 -0.06 0.11 0.09 -0.04 3.20 3.29 1nncA1 HIS 144 HD2 -0.05 -0.09 0.04 -0.04 6.97 6.82 1nncA1 HIS 144 HE1 -0.08 -0.00 -0.00 -0.04 7.75 7.62 1nncA1 SER 145 H 0.07 0.46 -0.51 -0.55 8.46 7.93 1nncA1 SER 145 HA 0.08 0.05 0.37 -0.75 4.49 4.24 1nncA1 SER 145 HB2 0.05 -0.19 0.07 -0.04 3.95 3.84 1nncA1 SER 145 HB3 -0.03 0.20 0.09 -0.04 3.93 4.15 1nncA1 ASN 146 H 0.09 0.28 -0.44 -0.55 8.53 7.91 1nncA1 ASN 146 HA 0.26 -0.01 0.35 -0.75 4.76 4.61 1nncA1 ASN 146 HB2 -0.01 0.03 0.13 -0.04 2.88 2.99 1nncA1 ASN 146 HB3 -0.03 0.03 0.16 -0.04 2.79 2.91 1nncA1 ASN 146 HD21 -0.82 -0.03 0.01 -0.04 7.03 6.15 1nncA1 ASN 146 HD22 -0.35 0.01 0.04 -0.04 7.74 7.40 1nncA1 GLY 147 H 0.22 0.51 0.35 -0.55 8.43 8.96 1nncA1 GLY 147 HA2 0.11 -0.04 0.39 -0.51 4.01 3.95 1nncA1 GLY 147 HA3 0.15 0.17 0.76 -0.51 4.01 4.58 1nncA1 THR 148 H 0.15 0.43 0.04 -0.55 8.28 8.35 1nncA1 THR 148 HA 0.10 0.13 0.33 -0.75 4.39 4.20 1nncA1 THR 148 HB 0.08 0.10 0.20 -0.04 4.32 4.66 1nncA1 THR 148 HG23 0.09 0.01 -0.04 -0.04 1.22 1.23 1nncA1 ILE 149 H -0.05 -0.00 -0.67 -0.55 8.25 6.97 1nncA1 ILE 149 HA -0.06 0.13 0.49 -0.75 4.18 3.99 1nncA1 ILE 149 HB -0.12 -0.04 -0.07 -0.04 1.89 1.62 1nncA1 ILE 149 HG12 -0.12 0.00 -0.06 -0.04 1.49 1.27 1nncA1 ILE 149 HG13 -0.12 0.11 -0.14 -0.04 1.21 1.02 1nncA1 ILE 149 HG23 -0.39 -0.01 -0.14 -0.04 0.93 0.34 1nncA1 ILE 149 HD13 -0.14 -0.03 -0.11 -0.04 0.88 0.56 1nncA1 HIS 150 H -0.15 0.33 -0.10 -0.55 8.41 7.95 1nncA1 HIS 150 HA -0.02 -0.04 0.43 -0.75 4.63 4.25 1nncA1 HIS 150 HB2 0.03 0.14 0.09 -0.04 3.26 3.47 1nncA1 HIS 150 HB3 -0.02 -0.07 0.00 -0.04 3.20 3.07 1nncA1 HIS 150 HD2 0.05 0.10 0.13 -0.04 6.97 7.20 1nncA1 HIS 150 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 1nncA1 ASP 151 H 0.05 0.03 0.17 -0.55 8.40 8.10 1nncA1 ASP 151 HA 0.02 0.24 0.56 -0.75 4.63 4.69 1nncA1 ASP 151 HB2 -0.09 -0.10 0.13 -0.04 2.71 2.61 1nncA1 ASP 151 HB3 -0.07 0.03 -0.02 -0.04 2.70 2.60 1nncA1 ARG 152 H -0.14 0.07 0.02 -0.55 8.46 7.87 1nncA1 ARG 152 HA -0.14 0.23 1.01 -0.75 4.34 4.70 1nncA1 ARG 152 HB2 -0.53 -0.07 0.10 -0.04 1.90 1.36 1nncA1 ARG 152 HB3 -1.09 0.01 -0.06 -0.04 1.80 0.62 1nncA1 ARG 152 HG2 -2.13 0.06 -0.06 -0.04 1.67 -0.50 1nncA1 ARG 152 HG3 -0.61 -0.02 -0.34 -0.04 1.67 0.67 1nncA1 ARG 152 HD2 -0.97 -0.07 -0.05 -0.04 3.22 2.10 1nncA1 ARG 152 HD3 -2.05 0.02 -0.09 -0.04 3.22 1.06 1nncA1 SER 153 H 0.14 0.42 0.21 -0.55 8.46 8.68 1nncA1 SER 153 HA -0.09 0.12 0.62 -0.75 4.49 4.39 1nncA1 SER 153 HB2 -0.11 -0.03 0.10 -0.04 3.95 3.87 1nncA1 SER 153 HB3 0.02 0.15 -0.36 -0.04 3.93 3.70 1nncA1 GLN 154 H -0.51 0.19 0.13 -0.55 8.47 7.72 1nncA1 GLN 154 HA -0.09 0.11 0.46 -0.75 4.36 4.08 1nncA1 GLN 154 HB2 -0.73 0.02 0.07 -0.04 2.15 1.47 1nncA1 GLN 154 HB3 -0.19 0.04 0.12 -0.04 2.02 1.95 1nncA1 GLN 154 HG2 -0.08 0.02 0.02 -0.04 2.40 2.32 1nncA1 GLN 154 HG3 -0.07 -0.02 -0.03 -0.04 2.39 2.23 1nncA1 GLN 154 HE21 -0.04 0.01 0.00 -0.04 6.97 6.91 1nncA1 GLN 154 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.61 1nncA1 TYR 155 H -0.39 0.01 -0.46 -0.55 8.29 6.89 1nncA1 TYR 155 HA 0.01 0.18 0.63 -0.75 4.56 4.63 1nncA1 TYR 155 HB2 0.02 0.15 -0.08 -0.04 3.06 3.11 1nncA1 TYR 155 HB3 -0.02 0.04 0.06 -0.04 2.98 3.02 1nncA1 TYR 155 HD2 0.01 0.11 -0.13 -0.04 7.15 7.10 1nncA1 TYR 155 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 1nncA1 ARG 156 H 0.06 0.13 -0.31 -0.55 8.46 7.78 1nncA1 ARG 156 HA 0.07 0.30 0.57 -0.75 4.34 4.53 1nncA1 ARG 156 HB2 0.16 -0.08 -0.07 -0.04 1.90 1.86 1nncA1 ARG 156 HB3 0.11 0.08 0.11 -0.04 1.80 2.06 1nncA1 ARG 156 HG2 0.11 0.01 -0.12 -0.04 1.67 1.63 1nncA1 ARG 156 HG3 0.13 -0.22 -0.06 -0.04 1.67 1.48 1nncA1 ARG 156 HD2 0.11 0.02 -0.16 -0.04 3.22 3.15 1nncA1 ARG 156 HD3 0.20 -0.02 0.10 -0.04 3.22 3.46 1nncA1 ALA 157 H 0.03 0.32 0.29 -0.55 8.40 8.50 1nncA1 ALA 157 HA -0.02 -0.10 0.82 -0.75 4.34 4.29 1nncA1 ALA 157 HB3 -0.03 0.03 -0.10 -0.04 1.41 1.27 1nncA1 LEU 158 H -0.05 0.46 0.26 -0.55 8.37 8.49 1nncA1 LEU 158 HA 0.05 0.27 0.78 -0.75 4.35 4.69 1nncA1 LEU 158 HB2 0.03 0.02 -0.03 -0.04 1.64 1.62 1nncA1 LEU 158 HB3 -0.06 -0.09 0.12 -0.04 1.64 1.57 1nncA1 LEU 158 HG 0.06 -0.05 -0.26 -0.04 1.64 1.35 1nncA1 LEU 158 HD13 0.11 0.04 -0.10 -0.04 0.93 0.94 1nncA1 LEU 158 HD23 0.05 -0.02 -0.16 -0.04 0.89 0.72 1nncA1 ILE 159 H 0.07 0.69 0.43 -0.55 8.25 8.89 1nncA1 ILE 159 HA -0.03 0.22 0.98 -0.75 4.18 4.61 1nncA1 ILE 159 HB 0.05 0.02 -0.06 -0.04 1.89 1.85 1nncA1 ILE 159 HG12 0.06 0.09 -0.00 -0.04 1.49 1.59 1nncA1 ILE 159 HG13 0.33 -0.07 -0.16 -0.04 1.21 1.27 1nncA1 ILE 159 HG23 -0.04 -0.01 -0.27 -0.04 0.93 0.57 1nncA1 ILE 159 HD13 -0.21 -0.01 -0.19 -0.04 0.88 0.42 1nncA1 SER 160 H -0.05 0.64 0.35 -0.55 8.46 8.84 1nncA1 SER 160 HA -0.53 0.33 0.96 -0.75 4.49 4.49 1nncA1 SER 160 HB2 -1.15 0.03 0.04 -0.04 3.95 2.83 1nncA1 SER 160 HB3 -1.01 -0.06 -0.10 -0.04 3.93 2.72 1nncA1 TRP 161 H -0.63 0.61 0.30 -0.55 7.97 7.71 1nncA1 TRP 161 HA -0.16 0.20 0.62 -0.75 4.62 4.52 1nncA1 TRP 161 HB2 -0.10 0.08 0.00 -0.04 3.23 3.17 1nncA1 TRP 161 HB3 -0.13 -0.01 -0.28 -0.04 3.23 2.78 1nncA1 TRP 161 HD1 -0.07 0.10 -0.41 -0.04 7.22 6.80 1nncA1 TRP 161 HE1 0.21 0.24 -0.13 -0.04 10.20 10.49 1nncA1 TRP 161 HE3 -0.17 -0.09 -0.63 -0.04 7.59 6.66 1nncA1 TRP 161 HZ2 -0.01 -0.06 -0.16 -0.04 7.44 7.17 1nncA1 TRP 161 HZ3 -0.14 0.04 -0.37 -0.04 7.13 6.61 1nncA1 TRP 161 HH2 -0.12 0.03 -0.37 -0.04 7.19 6.69 1nncA1 PRO 162 HA -0.19 0.02 0.51 -0.51 4.44 4.27 1nncA1 PRO 162 HB2 -0.03 0.01 0.02 -0.04 2.28 2.24 1nncA1 PRO 162 HB3 -0.08 0.04 0.10 -0.04 2.02 2.04 1nncA1 PRO 162 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1nncA1 PRO 162 HG3 -0.03 0.04 0.09 -0.04 2.03 2.08 1nncA1 PRO 162 HD2 0.18 0.09 0.16 -0.04 3.68 4.06 1nncA1 PRO 162 HD3 0.08 0.29 0.26 -0.04 3.65 4.24 1nncA1 LEU 163 H -0.32 0.21 0.27 -0.55 8.37 7.99 1nncA1 LEU 163 HA -1.25 -0.06 0.34 -0.75 4.35 2.63 1nncA1 LEU 163 HB2 -0.35 0.22 0.13 -0.04 1.64 1.59 1nncA1 LEU 163 HB3 -0.32 -0.00 0.15 -0.04 1.64 1.42 1nncA1 LEU 163 HG -0.53 0.02 -0.25 -0.04 1.64 0.83 1nncA1 LEU 163 HD13 -0.38 -0.03 -0.18 -0.04 0.93 0.30 1nncA1 LEU 163 HD23 -0.45 0.01 -0.06 -0.04 0.89 0.34 1nncA1 SER 164 H -1.73 0.07 0.09 -0.55 8.46 6.34 1nncA1 SER 164 HA -0.05 -0.11 0.10 -0.75 4.49 3.67 1nncA1 SER 164 HB2 -0.19 0.24 0.03 -0.04 3.95 3.99 1nncA1 SER 164 HB3 -0.06 0.11 0.19 -0.04 3.93 4.14 1nncA1 SER 165 H -0.07 0.39 -0.53 -0.55 8.46 7.70 1nncA1 SER 165 HA 0.06 0.10 0.62 -0.75 4.49 4.51 1nncA1 SER 165 HB2 0.22 0.13 -0.02 -0.04 3.95 4.24 1nncA1 SER 165 HB3 0.11 0.04 0.02 -0.04 3.93 4.06 1nncA1 PRO 166 HA 0.05 0.10 0.64 -0.51 4.44 4.72 1nncA1 PRO 166 HB2 -0.14 0.01 -0.11 -0.04 2.28 2.00 1nncA1 PRO 166 HB3 -0.01 0.07 -0.03 -0.04 2.02 2.01 1nncA1 PRO 166 HG2 -0.07 -0.07 -0.06 -0.04 2.03 1.79 1nncA1 PRO 166 HG3 -0.02 0.04 -0.02 -0.04 2.03 1.99 1nncA1 PRO 166 HD2 0.02 0.04 0.19 -0.04 3.68 3.88 1nncA1 PRO 166 HD3 0.04 0.24 0.15 -0.04 3.65 4.04 1nncA1 PRO 167 HA -1.44 0.11 0.45 -0.51 4.44 3.05 1nncA1 PRO 167 HB2 -0.97 0.02 -0.01 -0.04 2.28 1.27 1nncA1 PRO 167 HB3 -3.15 0.04 -0.09 -0.04 2.02 -1.22 1nncA1 PRO 167 HG2 -0.50 0.05 0.11 -0.04 2.03 1.65 1nncA1 PRO 167 HG3 -0.58 0.06 -0.01 -0.04 2.03 1.45 1nncA1 PRO 167 HD2 -0.26 0.01 0.14 -0.04 3.68 3.53 1nncA1 PRO 167 HD3 -0.34 0.14 0.07 -0.04 3.65 3.48 1nncA1 THR 168 H -0.35 0.29 0.08 -0.55 8.28 7.76 1nncA1 THR 168 HA -0.29 0.19 1.00 -0.75 4.39 4.54 1nncA1 THR 168 HB -0.19 0.04 0.09 -0.04 4.32 4.21 1nncA1 THR 168 HG23 -0.13 0.10 -0.19 -0.04 1.22 0.96 1nncA1 VAL 169 H -0.45 0.58 0.28 -0.55 8.24 8.10 1nncA1 VAL 169 HA -0.28 0.10 0.34 -0.75 4.13 3.53 1nncA1 VAL 169 HB -1.13 -0.04 0.14 -0.04 2.12 1.05 1nncA1 VAL 169 HG13 -0.25 0.01 -0.06 -0.04 0.97 0.63 1nncA1 VAL 169 HG23 -0.29 0.04 -0.06 -0.04 0.95 0.61 1nncA1 TYR 69 H -0.53 0.01 -0.17 -0.55 8.29 7.05 1nncA1 TYR 69 HA -0.05 0.23 0.56 -0.75 4.56 4.54 1nncA1 TYR 69 HB2 -0.04 -0.00 -0.01 -0.04 3.06 2.96 1nncA1 TYR 69 HB3 -0.04 0.05 0.07 -0.04 2.98 3.02 1nncA1 TYR 69 HD2 -0.04 0.06 -0.04 -0.04 7.15 7.08 1nncA1 TYR 69 HE2 -0.04 0.00 0.00 -0.04 6.85 6.77 1nncA1 ASN 170 H -0.06 0.04 -0.21 -0.55 8.53 7.76 1nncA1 ASN 170 HA 0.02 0.26 0.96 -0.75 4.76 5.25 1nncA1 ASN 170 HB2 0.03 0.01 0.15 -0.04 2.88 3.03 1nncA1 ASN 170 HB3 0.03 -0.06 -0.03 -0.04 2.79 2.69 1nncA1 ASN 170 HD21 -0.01 0.34 0.02 -0.04 7.03 7.34 1nncA1 ASN 170 HD22 0.05 -0.03 0.02 -0.04 7.74 7.73 1nncA1 SER 171 H -0.07 0.21 -0.18 -0.55 8.46 7.87 1nncA1 SER 171 HA 0.06 0.21 0.82 -0.75 4.49 4.83 1nncA1 SER 171 HB2 -0.12 0.06 -0.00 -0.04 3.95 3.84 1nncA1 SER 171 HB3 -0.06 -0.05 -0.14 -0.04 3.93 3.64 1nncA1 ARG 172 H 0.01 0.70 0.34 -0.55 8.46 8.96 1nncA1 ARG 172 HA -0.04 0.14 0.80 -0.75 4.34 4.50 1nncA1 ARG 172 HB2 -0.04 0.03 -0.06 -0.04 1.90 1.80 1nncA1 ARG 172 HB3 -0.07 -0.07 0.08 -0.04 1.80 1.70 1nncA1 ARG 172 HG2 -0.06 0.13 -0.26 -0.04 1.67 1.44 1nncA1 ARG 172 HG3 -0.04 0.01 -0.05 -0.04 1.67 1.55 1nncA1 ARG 172 HD2 -0.07 -0.07 -0.17 -0.04 3.22 2.87 1nncA1 ARG 172 HD3 -0.05 0.02 -0.13 -0.04 3.22 3.02 1nncA1 VAL 173 H -0.06 0.17 0.10 -0.55 8.24 7.89 1nncA1 VAL 173 HA -0.08 0.17 0.76 -0.75 4.13 4.22 1nncA1 VAL 173 HB -0.09 -0.01 0.07 -0.04 2.12 2.05 1nncA1 VAL 173 HG13 -0.12 0.00 -0.18 -0.04 0.97 0.63 1nncA1 VAL 173 HG23 -0.05 0.01 -0.08 -0.04 0.95 0.78 1nncA1 GLU 174 H -0.13 0.71 0.28 -0.55 8.60 8.91 1nncA1 GLU 174 HA -0.26 0.11 0.65 -0.75 4.29 4.04 1nncA1 GLU 174 HB2 -0.12 -0.00 -0.05 -0.04 2.09 1.88 1nncA1 GLU 174 HB3 -0.15 -0.08 -0.10 -0.04 1.99 1.63 1nncA1 GLU 174 HG2 -0.07 0.08 -0.24 -0.04 2.34 2.07 1nncA1 GLU 174 HG3 0.12 -0.03 -0.25 -0.04 2.34 2.14 1nncA1 CYS 175 H -0.27 0.37 0.20 -0.55 8.50 8.25 1nncA1 CYS 175 HA -0.66 0.10 0.23 -0.75 4.58 3.50 1nncA1 CYS 175 HB2 -0.28 0.00 0.06 -0.04 2.97 2.71 1nncA1 CYS 175 HB3 -1.66 0.19 0.12 -0.04 2.97 1.58 1nncA1 ILE 176 H -0.05 0.18 0.10 -0.55 8.25 7.93 1nncA1 ILE 176 HA -0.06 0.16 0.93 -0.75 4.18 4.46 1nncA1 ILE 176 HB 0.01 -0.04 0.13 -0.04 1.89 1.95 1nncA1 ILE 176 HG12 -0.00 -0.09 -0.05 -0.04 1.49 1.31 1nncA1 ILE 176 HG13 0.02 0.02 -0.02 -0.04 1.21 1.20 1nncA1 ILE 176 HG23 -0.01 0.04 -0.04 -0.04 0.93 0.87 1nncA1 ILE 176 HD13 -0.03 0.04 -0.15 -0.04 0.88 0.69 1nncA1 GLY 177 H -0.05 0.42 0.11 -0.55 8.43 8.36 1nncA1 GLY 177 HA2 -0.31 0.02 0.29 -0.51 4.01 3.50 1nncA1 GLY 177 HA3 -0.23 -0.01 0.32 -0.51 4.01 3.58 1nncA1 TRP 178 H -0.77 0.62 0.38 -0.55 7.97 7.65 1nncA1 TRP 178 HA 0.02 0.23 0.95 -0.75 4.62 5.07 1nncA1 TRP 178 HB2 0.01 0.13 0.29 -0.04 3.23 3.62 1nncA1 TRP 178 HB3 -0.00 -0.03 0.19 -0.04 3.23 3.35 1nncA1 TRP 178 HD1 -0.04 0.09 0.05 -0.04 7.22 7.28 1nncA1 TRP 178 HE1 -0.04 0.04 0.07 -0.04 10.20 10.23 1nncA1 TRP 178 HE3 0.02 0.02 -0.39 -0.04 7.59 7.19 1nncA1 TRP 178 HZ2 -0.04 0.02 -0.40 -0.04 7.44 6.98 1nncA1 TRP 178 HZ3 -0.01 0.13 -0.10 -0.04 7.13 7.11 1nncA1 TRP 178 HH2 -0.05 -0.11 -0.16 -0.04 7.19 6.83 1nncA1 SER 179 H -0.06 0.23 0.07 -0.55 8.46 8.16 1nncA1 SER 179 HA 0.19 0.16 0.61 -0.75 4.49 4.70 1nncA1 SER 179 HB2 0.50 0.18 -0.09 -0.04 3.95 4.50 1nncA1 SER 179 HB3 0.02 -0.05 0.04 -0.04 3.93 3.90 1nncA1 SER 180 H 0.07 0.26 0.17 -0.55 8.46 8.41 1nncA1 SER 180 HA 0.00 0.17 0.64 -0.75 4.49 4.55 1nncA1 SER 180 HB2 0.06 0.14 0.19 -0.04 3.95 4.30 1nncA1 SER 180 HB3 0.05 -0.02 -0.36 -0.04 3.93 3.55 1nncA1 THR 181 H -0.00 0.60 0.38 -0.55 8.28 8.71 1nncA1 THR 181 HA -0.22 0.21 0.45 -0.75 4.39 4.07 1nncA1 THR 181 HB -0.17 -0.08 0.09 -0.04 4.32 4.13 1nncA1 THR 181 HG23 -0.13 -0.01 -0.15 -0.04 1.22 0.89 1nncA1 SER 182 H -0.06 0.27 0.17 -0.55 8.46 8.29 1nncA1 SER 182 HA -0.01 0.28 0.67 -0.75 4.49 4.68 1nncA1 SER 182 HB2 0.01 0.10 -0.16 -0.04 3.95 3.86 1nncA1 SER 182 HB3 -0.12 -0.04 -0.17 -0.04 3.93 3.55 1nncA1 CYS 183 H 0.03 0.64 0.34 -0.55 8.50 8.96 1nncA1 CYS 183 HA 0.10 0.10 0.47 -0.75 4.58 4.50 1nncA1 CYS 183 HB2 0.15 0.06 -0.05 -0.04 2.97 3.09 1nncA1 CYS 183 HB3 0.08 0.21 0.06 -0.04 2.97 3.29 1nncA1 HIS 184 H 0.33 0.27 0.20 -0.55 8.41 8.66 1nncA1 HIS 184 HA 0.08 0.14 0.86 -0.75 4.63 4.95 1nncA1 HIS 184 HB2 -0.03 0.09 0.09 -0.04 3.26 3.37 1nncA1 HIS 184 HB3 -0.01 0.06 0.13 -0.04 3.20 3.34 1nncA1 HIS 184 HD2 -0.12 0.02 -0.12 -0.04 6.97 6.70 1nncA1 HIS 184 HE1 -0.11 0.28 -0.94 -0.04 7.75 6.93 1nncA1 ASP 185 H -0.02 0.59 0.27 -0.55 8.40 8.69 1nncA1 ASP 185 HA 0.31 0.26 0.89 -0.75 4.63 5.35 1nncA1 ASP 185 HB2 0.17 -0.07 0.13 -0.04 2.71 2.90 1nncA1 ASP 185 HB3 0.18 0.07 -0.06 -0.04 2.70 2.85 1nncA1 GLY 186 H 0.90 0.10 -0.28 -0.55 8.43 8.61 1nncA1 GLY 186 HA2 0.51 0.04 0.29 -0.51 4.01 4.35 1nncA1 GLY 186 HA3 0.49 0.15 0.90 -0.51 4.01 5.05 1nncA1 LYS 187 H 0.29 -0.09 -0.36 -0.55 8.42 7.70 1nncA1 LYS 187 HA 0.07 0.38 0.65 -0.75 4.32 4.66 1nncA1 LYS 187 HB2 0.17 -0.16 0.02 -0.04 1.87 1.85 1nncA1 LYS 187 HB3 0.00 0.04 -0.08 -0.04 1.79 1.70 1nncA1 LYS 187 HG2 -0.15 0.35 -0.28 -0.04 1.46 1.32 1nncA1 LYS 187 HG3 -0.24 -0.11 -0.52 -0.04 1.46 0.54 1nncA1 LYS 187 HD2 -1.58 -0.09 -0.08 -0.04 1.69 -0.09 1nncA1 LYS 187 HD3 -0.19 -0.02 -0.06 -0.04 1.68 1.37 1nncA1 LYS 187 HE2 -0.35 -0.04 -0.01 -0.04 2.99 2.54 1nncA1 LYS 187 HE3 -0.24 0.17 0.02 -0.04 2.99 2.90 1nncA1 THR 188 H -0.10 0.05 0.15 -0.55 8.28 7.83 1nncA1 THR 188 HA -0.39 0.19 0.48 -0.75 4.39 3.91 1nncA1 THR 188 HB -0.20 0.20 -0.19 -0.04 4.32 4.09 1nncA1 THR 188 HG23 -0.80 0.00 -0.13 -0.04 1.22 0.26 1nncA1 ARG 189 H -0.32 0.19 0.17 -0.55 8.46 7.94 1nncA1 ARG 189 HA -0.20 0.21 1.15 -0.75 4.34 4.74 1nncA1 ARG 189 HB2 0.00 -0.03 -0.07 -0.04 1.90 1.76 1nncA1 ARG 189 HB3 -0.06 -0.02 0.06 -0.04 1.80 1.74 1nncA1 ARG 189 HG2 0.02 -0.02 -0.45 -0.04 1.67 1.17 1nncA1 ARG 189 HG3 0.03 0.09 -0.21 -0.04 1.67 1.54 1nncA1 ARG 189 HD2 0.10 0.01 -0.18 -0.04 3.22 3.10 1nncA1 ARG 189 HD3 0.11 0.02 -0.23 -0.04 3.22 3.08 1nncA1 MET 190 H 0.04 0.73 0.40 -0.55 8.47 9.09 1nncA1 MET 190 HA 0.16 0.35 1.07 -0.75 4.52 5.35 1nncA1 MET 190 HB2 0.29 -0.09 0.03 -0.04 2.15 2.34 1nncA1 MET 190 HB3 0.09 -0.02 0.14 -0.04 2.03 2.20 1nncA1 MET 190 HG2 -0.04 -0.04 -0.39 -0.04 2.63 2.11 1nncA1 MET 190 HG3 0.01 0.17 -0.03 -0.04 2.56 2.67 1nncA1 MET 190 HE3 0.00 0.02 -0.17 -0.04 2.10 1.90 1nncA1 SER 191 H 0.14 0.59 0.28 -0.55 8.46 8.92 1nncA1 SER 191 HA 0.01 0.19 1.00 -0.75 4.49 4.94 1nncA1 SER 191 HB2 -0.05 0.02 -0.02 -0.04 3.95 3.86 1nncA1 SER 191 HB3 -0.07 0.04 -0.07 -0.04 3.93 3.79 1nncA1 ILE 192 H 0.00 0.64 0.29 -0.55 8.25 8.64 1nncA1 ILE 192 HA 0.10 0.34 1.09 -0.75 4.18 4.95 1nncA1 ILE 192 HB -0.01 -0.10 0.03 -0.04 1.89 1.77 1nncA1 ILE 192 HG12 -0.13 0.04 -0.16 -0.04 1.49 1.20 1nncA1 ILE 192 HG13 -0.09 -0.08 -0.44 -0.04 1.21 0.56 1nncA1 ILE 192 HG23 0.15 0.01 -0.26 -0.04 0.93 0.79 1nncA1 ILE 192 HD13 -0.21 -0.00 -0.19 -0.04 0.88 0.44 1nncA1 CYS 193 H 0.08 0.51 0.28 -0.55 8.50 8.82 1nncA1 CYS 193 HA -0.06 0.29 0.98 -0.75 4.58 5.04 1nncA1 CYS 193 HB2 -0.02 -0.02 -0.03 -0.04 2.97 2.86 1nncA1 CYS 193 HB3 -0.11 0.15 -0.41 -0.04 2.97 2.56 1nncA1 ILE 194 H -0.25 0.50 0.29 -0.55 8.25 8.24 1nncA1 ILE 194 HA -0.30 0.35 1.05 -0.75 4.18 4.53 1nncA1 ILE 194 HB -0.49 -0.04 0.06 -0.04 1.89 1.37 1nncA1 ILE 194 HG12 -0.06 -0.02 -0.28 -0.04 1.49 1.09 1nncA1 ILE 194 HG13 -0.03 -0.07 -0.39 -0.04 1.21 0.68 1nncA1 ILE 194 HG23 -0.54 0.05 -0.25 -0.04 0.93 0.15 1nncA1 ILE 194 HD13 0.16 -0.03 -0.42 -0.04 0.88 0.55 1nncA1 SER 195 H -0.42 0.56 0.40 -0.55 8.46 8.46 1nncA1 SER 195 HA -1.48 0.09 0.76 -0.75 4.49 3.11 1nncA1 SER 195 HB2 -0.19 -0.04 0.09 -0.04 3.95 3.77 1nncA1 SER 195 HB3 -0.31 0.14 -0.14 -0.04 3.93 3.57 1nncA1 GLY 196 H 0.34 0.16 0.11 -0.55 8.43 8.50 1nncA1 GLY 196 HA2 0.11 0.05 0.28 -0.51 4.01 3.94 1nncA1 GLY 196 HA3 0.13 0.22 0.89 -0.51 4.01 4.74 1nncA1 PRO 197 HA 0.03 0.13 0.56 -0.51 4.44 4.65 1nncA1 PRO 197 HB2 0.02 -0.14 -0.18 -0.04 2.28 1.94 1nncA1 PRO 197 HB3 0.01 0.08 0.07 -0.04 2.02 2.13 1nncA1 PRO 197 HG2 0.02 0.09 0.01 -0.04 2.03 2.11 1nncA1 PRO 197 HG3 0.03 0.07 0.03 -0.04 2.03 2.12 1nncA1 PRO 197 HD2 0.06 0.19 -0.07 -0.04 3.68 3.82 1nncA1 PRO 197 HD3 0.06 0.15 0.14 -0.04 3.65 3.97 1nncA1 ASN 198 H -0.04 0.19 0.11 -0.55 8.53 8.24 1nncA1 ASN 198 HA -0.05 0.07 0.21 -0.75 4.76 4.24 1nncA1 ASN 198 HB2 -0.06 0.00 0.14 -0.04 2.88 2.92 1nncA1 ASN 198 HB3 -0.07 0.03 0.04 -0.04 2.79 2.75 1nncA1 ASN 198 HD21 -0.14 0.05 0.03 -0.04 7.03 6.92 1nncA1 ASN 198 HD22 -0.09 0.02 0.03 -0.04 7.74 7.65 1nncA1 ASN 199 H -0.01 0.06 -0.28 -0.55 8.53 7.75 1nncA1 ASN 199 HA -0.02 0.28 0.62 -0.75 4.76 4.88 1nncA1 ASN 199 HB2 -0.01 0.06 0.19 -0.04 2.88 3.07 1nncA1 ASN 199 HB3 -0.02 0.02 0.05 -0.04 2.79 2.79 1nncA1 ASN 199 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.95 1nncA1 ASN 199 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 1nncA1 ASN 200 H 0.03 0.45 -0.40 -0.55 8.53 8.06 1nncA1 ASN 200 HA -0.00 0.14 0.62 -0.75 4.76 4.76 1nncA1 ASN 200 HB2 0.01 -0.12 -0.28 -0.04 2.88 2.45 1nncA1 ASN 200 HB3 0.02 -0.01 0.17 -0.04 2.79 2.93 1nncA1 ASN 200 HD21 0.00 0.00 0.01 -0.04 7.03 7.01 1nncA1 ASN 200 HD22 0.01 -0.05 -0.02 -0.04 7.74 7.64 1nncA1 ALA 201 H 0.02 -0.00 -0.00 -0.55 8.40 7.86 1nncA1 ALA 201 HA 0.05 0.23 0.72 -0.75 4.34 4.58 1nncA1 ALA 201 HB3 0.15 -0.02 -0.04 -0.04 1.41 1.46 1nncA1 SER 202 H -0.14 0.62 0.41 -0.55 8.46 8.81 1nncA1 SER 202 HA -0.11 0.11 0.75 -0.75 4.49 4.49 1nncA1 SER 202 HB2 -0.06 0.04 -0.03 -0.04 3.95 3.87 1nncA1 SER 202 HB3 -0.05 0.01 -0.08 -0.04 3.93 3.77 1nncA1 ALA 203 H -0.12 0.65 0.31 -0.55 8.40 8.69 1nncA1 ALA 203 HA -0.09 0.30 0.98 -0.75 4.34 4.78 1nncA1 ALA 203 HB3 -0.08 -0.02 -0.07 -0.04 1.41 1.20 1nncA1 VAL 204 H 0.02 0.58 0.31 -0.55 8.24 8.61 1nncA1 VAL 204 HA -0.02 0.24 1.03 -0.75 4.13 4.63 1nncA1 VAL 204 HB -0.04 0.01 0.13 -0.04 2.12 2.17 1nncA1 VAL 204 HG13 0.08 0.00 0.01 -0.04 0.97 1.02 1nncA1 VAL 204 HG23 -0.13 -0.00 -0.07 -0.04 0.95 0.71 1nncA1 ILE 205 H -0.03 0.84 0.32 -0.55 8.25 8.83 1nncA1 ILE 205 HA 0.07 0.15 0.96 -0.75 4.18 4.61 1nncA1 ILE 205 HB -0.06 -0.04 0.25 -0.04 1.89 2.00 1nncA1 ILE 205 HG12 -0.57 0.00 -0.14 -0.04 1.49 0.74 1nncA1 ILE 205 HG13 -0.21 -0.02 -0.12 -0.04 1.21 0.82 1nncA1 ILE 205 HG23 -0.22 -0.01 -0.14 -0.04 0.93 0.52 1nncA1 ILE 205 HD13 0.01 -0.05 -0.36 -0.04 0.88 0.44 1nncA1 TRP 206 H 0.37 0.82 0.41 -0.55 7.97 9.02 1nncA1 TRP 206 HA 0.02 0.28 0.93 -0.75 4.62 5.09 1nncA1 TRP 206 HB2 -0.01 -0.03 0.14 -0.04 3.23 3.29 1nncA1 TRP 206 HB3 0.00 -0.08 -0.14 -0.04 3.23 2.97 1nncA1 TRP 206 HD1 -0.03 0.14 -0.23 -0.04 7.22 7.05 1nncA1 TRP 206 HE1 -0.03 -0.03 -0.03 -0.04 10.20 10.06 1nncA1 TRP 206 HE3 -0.00 -0.18 -0.64 -0.04 7.59 6.73 1nncA1 TRP 206 HZ2 -0.02 -0.06 -0.02 -0.04 7.44 7.30 1nncA1 TRP 206 HZ3 -0.00 0.17 -0.10 -0.04 7.13 7.15 1nncA1 TRP 206 HH2 -0.01 -0.02 -0.04 -0.04 7.19 7.07 1nncA1 TYR 207 H 0.20 0.80 0.24 -0.55 8.29 8.98 1nncA1 TYR 207 HA 0.07 0.19 0.87 -0.75 4.56 4.93 1nncA1 TYR 207 HB2 0.02 -0.04 -0.32 -0.04 3.06 2.67 1nncA1 TYR 207 HB3 0.03 0.11 -0.05 -0.04 2.98 3.03 1nncA1 TYR 207 HD2 0.03 0.06 -0.17 -0.04 7.15 7.03 1nncA1 TYR 207 HE2 0.06 0.02 -0.10 -0.04 6.85 6.79 1nncA1 ASN 208 H -0.35 0.45 0.20 -0.55 8.53 8.27 1nncA1 ASN 208 HA -0.18 -0.04 0.37 -0.75 4.76 4.15 1nncA1 ASN 208 HB2 -0.33 -0.08 -0.18 -0.04 2.88 2.25 1nncA1 ASN 208 HB3 -0.03 0.22 0.06 -0.04 2.79 3.00 1nncA1 ASN 208 HD21 -0.02 -0.00 0.02 -0.04 7.03 6.99 1nncA1 ASN 208 HD22 0.00 0.02 0.00 -0.04 7.74 7.73 1nncA1 ARG 209 H 0.08 0.04 -0.24 -0.55 8.46 7.79 1nncA1 ARG 209 HA 0.32 0.01 0.15 -0.75 4.34 4.06 1nncA1 ARG 209 HB2 0.08 0.15 -0.04 -0.04 1.90 2.05 1nncA1 ARG 209 HB3 0.14 0.03 0.17 -0.04 1.80 2.11 1nncA1 ARG 209 HG2 0.03 -0.02 -0.03 -0.04 1.67 1.62 1nncA1 ARG 209 HG3 0.01 0.00 -0.22 -0.04 1.67 1.42 1nncA1 ARG 209 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 1nncA1 ARG 209 HD3 -0.01 0.08 -0.02 -0.04 3.22 3.22 1nncA1 ARG 210 H 0.21 0.21 -0.32 -0.55 8.46 8.00 1nncA1 ARG 210 HA -0.06 0.18 0.83 -0.75 4.34 4.53 1nncA1 ARG 210 HB2 0.02 0.05 0.00 -0.04 1.90 1.93 1nncA1 ARG 210 HB3 -0.08 0.06 0.02 -0.04 1.80 1.76 1nncA1 ARG 210 HG2 0.03 0.01 -0.04 -0.04 1.67 1.62 1nncA1 ARG 210 HG3 0.06 0.14 -0.32 -0.04 1.67 1.50 1nncA1 ARG 210 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.17 1nncA1 ARG 210 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1nncA1 PRO 211 HA -0.88 0.11 0.68 -0.51 4.44 3.84 1nncA1 PRO 211 HB2 -0.52 0.03 -0.04 -0.04 2.28 1.71 1nncA1 PRO 211 HB3 -1.36 -0.00 0.04 -0.04 2.02 0.66 1nncA1 PRO 211 HG2 -0.37 0.04 0.11 -0.04 2.03 1.76 1nncA1 PRO 211 HG3 -0.55 0.02 0.06 -0.04 2.03 1.52 1nncA1 PRO 211 HD2 -0.38 0.10 0.24 -0.04 3.68 3.60 1nncA1 PRO 211 HD3 -1.21 0.14 0.14 -0.04 3.65 2.68 1nncA1 VAL 212 H -0.21 0.60 0.44 -0.55 8.24 8.52 1nncA1 VAL 212 HA -0.09 0.18 0.98 -0.75 4.13 4.44 1nncA1 VAL 212 HB -0.02 -0.01 0.09 -0.04 2.12 2.14 1nncA1 VAL 212 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 1nncA1 VAL 212 HG23 0.03 0.03 -0.19 -0.04 0.95 0.79 1nncA1 THR 213 H -0.07 0.29 0.38 -0.55 8.28 8.33 1nncA1 THR 213 HA -0.01 0.20 1.01 -0.75 4.39 4.83 1nncA1 THR 213 HB 0.06 -0.02 0.11 -0.04 4.32 4.43 1nncA1 THR 213 HG23 0.10 -0.02 -0.02 -0.04 1.22 1.24 1nncA1 GLU 214 H -0.01 0.26 0.23 -0.55 8.60 8.54 1nncA1 GLU 214 HA -0.04 0.31 1.02 -0.75 4.29 4.83 1nncA1 GLU 214 HB2 -0.03 -0.03 0.04 -0.04 2.09 2.03 1nncA1 GLU 214 HB3 -0.04 0.04 0.03 -0.04 1.99 1.99 1nncA1 GLU 214 HG2 -0.06 0.01 -0.08 -0.04 2.34 2.17 1nncA1 GLU 214 HG3 -0.08 0.05 -0.16 -0.04 2.34 2.11 1nncA1 ILE 215 H -0.06 0.70 0.29 -0.55 8.25 8.62 1nncA1 ILE 215 HA -0.02 0.15 0.91 -0.75 4.18 4.47 1nncA1 ILE 215 HB -0.22 -0.10 0.05 -0.04 1.89 1.58 1nncA1 ILE 215 HG12 -0.09 0.08 -0.16 -0.04 1.49 1.28 1nncA1 ILE 215 HG13 -0.06 -0.10 -0.58 -0.04 1.21 0.43 1nncA1 ILE 215 HG23 -0.08 0.04 -0.12 -0.04 0.93 0.73 1nncA1 ILE 215 HD13 -0.52 -0.01 -0.17 -0.04 0.88 0.14 1nncA1 ASN 216 H 0.02 0.15 0.11 -0.55 8.53 8.27 1nncA1 ASN 216 HA -0.04 0.15 0.88 -0.75 4.76 4.99 1nncA1 ASN 216 HB2 0.01 -0.04 0.06 -0.04 2.88 2.87 1nncA1 ASN 216 HB3 0.03 0.04 0.04 -0.04 2.79 2.87 1nncA1 ASN 216 HD21 0.00 -0.03 0.01 -0.04 7.03 6.98 1nncA1 ASN 216 HD22 0.02 0.04 -0.02 -0.04 7.74 7.74 1nncA1 THR 217 H -0.07 0.52 0.24 -0.55 8.28 8.42 1nncA1 THR 217 HA -0.38 -0.04 0.37 -0.75 4.39 3.59 1nncA1 THR 217 HB -0.14 0.08 0.11 -0.04 4.32 4.33 1nncA1 THR 217 HG23 -0.04 0.05 -0.04 -0.04 1.22 1.15 1nncA1 TRP 218 H -0.70 0.04 0.17 -0.55 7.97 6.92 1nncA1 TRP 218 HA -0.04 0.32 1.03 -0.75 4.62 5.18 1nncA1 TRP 218 HB2 -0.07 0.03 0.05 -0.04 3.23 3.20 1nncA1 TRP 218 HB3 -0.12 0.08 0.01 -0.04 3.23 3.16 1nncA1 TRP 218 HD1 -0.05 0.02 -0.17 -0.04 7.22 6.98 1nncA1 TRP 218 HE1 -0.05 0.32 -0.03 -0.04 10.20 10.40 1nncA1 TRP 218 HE3 -0.22 0.21 -0.08 -0.04 7.59 7.46 1nncA1 TRP 218 HZ2 0.01 0.04 -0.24 -0.04 7.44 7.20 1nncA1 TRP 218 HZ3 -0.55 -0.01 -0.17 -0.04 7.13 6.37 1nncA1 TRP 218 HH2 -0.46 -0.02 -0.16 -0.04 7.19 6.51 1nncA1 ALA 219 H -0.38 -0.09 0.05 -0.55 8.40 7.44 1nncA1 ALA 219 HA 0.05 0.32 0.87 -0.75 4.34 4.83 1nncA1 ALA 219 HB3 -0.02 -0.01 -0.14 -0.04 1.41 1.20 1nncA1 ARG 220 H -0.12 -0.05 -0.21 -0.55 8.46 7.52 1nncA1 ARG 220 HA -0.07 -0.04 0.17 -0.75 4.34 3.65 1nncA1 ARG 220 HB2 -0.02 0.03 0.18 -0.04 1.90 2.05 1nncA1 ARG 220 HB3 -0.02 0.21 0.13 -0.04 1.80 2.08 1nncA1 ARG 220 HG2 -0.01 -0.23 -0.81 -0.04 1.67 0.59 1nncA1 ARG 220 HG3 0.00 0.05 -0.27 -0.04 1.67 1.41 1nncA1 ARG 220 HD2 0.00 0.02 -0.14 -0.04 3.22 3.05 1nncA1 ARG 220 HD3 0.02 0.02 -0.13 -0.04 3.22 3.08 1nncA1 ASN 221 H -0.13 -0.08 -0.40 -0.55 8.53 7.37 1nncA1 ASN 221 HA -0.05 0.17 0.68 -0.75 4.76 4.80 1nncA1 ASN 221 HB2 -0.04 0.18 -0.32 -0.04 2.88 2.66 1nncA1 ASN 221 HB3 -0.06 -0.20 0.01 -0.04 2.79 2.50 1nncA1 ASN 221 HD21 -0.04 -0.04 -0.18 -0.04 7.03 6.74 1nncA1 ASN 221 HD22 -0.03 -0.16 -0.43 -0.04 7.74 7.07 1nncA1 ILE 222 H -0.03 0.66 0.16 -0.55 8.25 8.48 1nncA1 ILE 222 HA 0.08 0.02 0.35 -0.75 4.18 3.88 1nncA1 ILE 222 HB -0.04 0.12 -0.10 -0.04 1.89 1.84 1nncA1 ILE 222 HG12 -0.17 -0.03 0.03 -0.04 1.49 1.28 1nncA1 ILE 222 HG13 -0.08 -0.09 -0.10 -0.04 1.21 0.90 1nncA1 ILE 222 HG23 -0.14 0.01 -0.10 -0.04 0.93 0.66 1nncA1 ILE 222 HD13 -0.13 0.01 -0.05 -0.04 0.88 0.67 1nncA1 LEU 223 H 0.01 -0.03 -0.01 -0.55 8.37 7.80 1nncA1 LEU 223 HA -0.27 0.14 0.59 -0.75 4.35 4.06 1nncA1 LEU 223 HB2 -0.37 -0.15 0.03 -0.04 1.64 1.11 1nncA1 LEU 223 HB3 -0.10 -0.04 -0.02 -0.04 1.64 1.44 1nncA1 LEU 223 HG -0.15 0.02 -0.34 -0.04 1.64 1.13 1nncA1 LEU 223 HD13 -0.83 0.02 -0.09 -0.04 0.93 -0.01 1nncA1 LEU 223 HD23 -0.34 -0.03 -0.29 -0.04 0.89 0.19 1nncA1 ARG 224 H 0.03 0.63 0.46 -0.55 8.46 9.03 1nncA1 ARG 224 HA 0.20 0.06 0.70 -0.75 4.34 4.54 1nncA1 ARG 224 HB2 0.15 -0.01 0.11 -0.04 1.90 2.11 1nncA1 ARG 224 HB3 0.23 0.06 -0.12 -0.04 1.80 1.93 1nncA1 ARG 224 HG2 0.06 0.24 0.20 -0.04 1.67 2.13 1nncA1 ARG 224 HG3 0.08 -0.13 0.02 -0.04 1.67 1.60 1nncA1 ARG 224 HD2 0.09 -0.06 -0.02 -0.04 3.22 3.20 1nncA1 ARG 224 HD3 0.06 0.10 -0.01 -0.04 3.22 3.33 1nncA1 THR 225 H 0.10 0.13 0.10 -0.55 8.28 8.05 1nncA1 THR 225 HA -0.05 0.28 0.93 -0.75 4.39 4.79 1nncA1 THR 225 HB -0.15 0.02 -0.25 -0.04 4.32 3.89 1nncA1 THR 225 HG23 -0.05 0.02 -0.28 -0.04 1.22 0.87 1nncA1 GLN 226 H -0.18 0.12 0.16 -0.55 8.47 8.03 1nncA1 GLN 226 HA -0.06 -0.11 0.49 -0.75 4.36 3.92 1nncA1 GLN 226 HB2 -0.17 -0.02 0.25 -0.04 2.15 2.17 1nncA1 GLN 226 HB3 -0.12 0.29 0.10 -0.04 2.02 2.25 1nncA1 GLN 226 HG2 -0.10 -0.10 0.14 -0.04 2.40 2.30 1nncA1 GLN 226 HG3 -0.18 -0.00 0.21 -0.04 2.39 2.37 1nncA1 GLN 226 HE21 -0.07 0.01 -0.04 -0.04 6.97 6.84 1nncA1 GLN 226 HE22 -0.11 0.15 -0.07 -0.04 7.69 7.61 1nncA1 GLU 227 H -0.12 0.49 0.23 -0.55 8.60 8.65 1nncA1 GLU 227 HA -0.04 -0.02 0.37 -0.75 4.29 3.85 1nncA1 GLU 227 HB2 0.11 0.19 0.36 -0.04 2.09 2.70 1nncA1 GLU 227 HB3 0.20 -0.03 0.24 -0.04 1.99 2.36 1nncA1 GLU 227 HG2 0.09 0.12 -0.39 -0.04 2.34 2.12 1nncA1 GLU 227 HG3 0.25 -0.02 0.04 -0.04 2.34 2.56 1nncA1 SER 228 H -0.38 0.16 -0.01 -0.55 8.46 7.69 1nncA1 SER 228 HA -1.16 0.04 0.28 -0.75 4.49 2.90 1nncA1 SER 228 HB2 0.09 -0.08 0.25 -0.04 3.95 4.16 1nncA1 SER 228 HB3 0.07 0.19 0.03 -0.04 3.93 4.18 1nncA1 GLU 229 H -0.07 0.18 0.24 -0.55 8.60 8.40 1nncA1 GLU 229 HA -0.13 -0.11 0.66 -0.75 4.29 3.95 1nncA1 GLU 229 HB2 0.07 0.12 0.43 -0.04 2.09 2.67 1nncA1 GLU 229 HB3 0.10 -0.04 0.29 -0.04 1.99 2.31 1nncA1 GLU 229 HG2 0.20 0.12 0.35 -0.04 2.34 2.96 1nncA1 GLU 229 HG3 0.15 0.13 -0.05 -0.04 2.34 2.53 1nncA1 CYS 230 H -0.01 0.13 0.12 -0.55 8.50 8.20 1nncA1 CYS 230 HA -0.02 0.17 0.75 -0.75 4.58 4.73 1nncA1 CYS 230 HB2 0.01 0.08 0.05 -0.04 2.97 3.08 1nncA1 CYS 230 HB3 -0.04 -0.00 0.07 -0.04 2.97 2.96 1nncA1 VAL 231 H 0.01 0.38 0.15 -0.55 8.24 8.23 1nncA1 VAL 231 HA -0.01 0.13 0.82 -0.75 4.13 4.31 1nncA1 VAL 231 HB -0.04 0.00 -0.12 -0.04 2.12 1.92 1nncA1 VAL 231 HG13 -0.29 0.01 -0.08 -0.04 0.97 0.57 1nncA1 VAL 231 HG23 0.06 -0.01 -0.45 -0.04 0.95 0.51 1nncA1 CYS 232 H -0.08 0.18 0.13 -0.55 8.50 8.19 1nncA1 CYS 232 HA 0.04 0.46 1.08 -0.75 4.58 5.40 1nncA1 CYS 232 HB2 0.09 -0.01 -0.08 -0.04 2.97 2.93 1nncA1 CYS 232 HB3 0.03 -0.05 -0.31 -0.04 2.97 2.60 1nncA1 HIS 233 H 0.06 0.62 0.12 -0.55 8.41 8.66 1nncA1 HIS 233 HA -0.02 0.14 0.85 -0.75 4.63 4.85 1nncA1 HIS 233 HB2 -0.03 0.01 -0.18 -0.04 3.26 3.02 1nncA1 HIS 233 HB3 -0.00 0.07 0.08 -0.04 3.20 3.30 1nncA1 HIS 233 HD2 0.01 0.06 -0.19 -0.04 6.97 6.80 1nncA1 HIS 233 HE1 0.03 0.05 -0.05 -0.04 7.75 7.73 1nncA1 ASN 234 H -0.23 0.66 0.17 -0.55 8.53 8.59 1nncA1 ASN 234 HA -0.02 0.05 0.24 -0.75 4.76 4.27 1nncA1 ASN 234 HB2 -0.36 -0.05 -0.07 -0.04 2.88 2.36 1nncA1 ASN 234 HB3 -0.13 0.14 -0.05 -0.04 2.79 2.71 1nncA1 ASN 234 HD21 0.04 -0.01 0.05 -0.04 7.03 7.07 1nncA1 ASN 234 HD22 0.00 0.03 0.06 -0.04 7.74 7.79 1nncA1 GLY 235 H -0.25 0.11 -0.24 -0.55 8.43 7.51 1nncA1 GLY 235 HA2 -1.12 -0.08 0.33 -0.51 4.01 2.63 1nncA1 GLY 235 HA3 -1.29 0.17 0.57 -0.51 4.01 2.95 1nncA1 VAL 236 H -0.12 0.53 -0.37 -0.55 8.24 7.73 1nncA1 VAL 236 HA -0.00 0.32 0.86 -0.75 4.13 4.55 1nncA1 VAL 236 HB 0.07 0.03 0.18 -0.04 2.12 2.35 1nncA1 VAL 236 HG13 0.16 -0.00 -0.14 -0.04 0.97 0.95 1nncA1 VAL 236 HG23 -0.02 0.04 -0.02 -0.04 0.95 0.90 1nncA1 CYS 237 H 0.12 0.75 0.27 -0.55 8.50 9.09 1nncA1 CYS 237 HA 0.07 0.38 1.02 -0.75 4.58 5.29 1nncA1 CYS 237 HB2 0.16 -0.08 0.08 -0.04 2.97 3.08 1nncA1 CYS 237 HB3 0.09 0.01 -0.16 -0.04 2.97 2.86 1nncA1 PRO 238 HA -0.17 0.39 0.85 -0.51 4.44 5.01 1nncA1 PRO 238 HB2 -0.12 -0.04 -0.11 -0.04 2.28 1.97 1nncA1 PRO 238 HB3 -0.47 0.03 -0.08 -0.04 2.02 1.45 1nncA1 PRO 238 HG2 0.05 -0.02 -0.07 -0.04 2.03 1.96 1nncA1 PRO 238 HG3 0.18 0.03 -0.08 -0.04 2.03 2.11 1nncA1 PRO 238 HD2 0.02 0.18 0.26 -0.04 3.68 4.10 1nncA1 PRO 238 HD3 0.08 0.24 0.07 -0.04 3.65 4.00 1nncA1 VAL 239 H -0.05 0.59 0.33 -0.55 8.24 8.56 1nncA1 VAL 239 HA -0.09 0.11 0.77 -0.75 4.13 4.17 1nncA1 VAL 239 HB 0.31 -0.02 -0.01 -0.04 2.12 2.36 1nncA1 VAL 239 HG13 -0.52 -0.00 -0.17 -0.04 0.97 0.24 1nncA1 VAL 239 HG23 0.10 0.03 -0.31 -0.04 0.95 0.72 1nncA1 VAL 240 H -0.17 0.16 0.12 -0.55 8.24 7.80 1nncA1 VAL 240 HA -0.02 0.29 0.96 -0.75 4.13 4.61 1nncA1 VAL 240 HB -0.09 -0.08 0.05 -0.04 2.12 1.96 1nncA1 VAL 240 HG13 -0.02 0.02 -0.24 -0.04 0.97 0.70 1nncA1 VAL 240 HG23 -0.10 0.00 -0.14 -0.04 0.95 0.67 1nncA1 PHE 241 H 0.30 0.65 0.37 -0.55 8.34 9.12 1nncA1 PHE 241 HA 0.09 0.24 0.99 -0.75 4.62 5.19 1nncA1 PHE 241 HB2 0.47 -0.02 0.03 -0.04 3.15 3.59 1nncA1 PHE 241 HB3 0.32 0.01 -0.07 -0.04 3.06 3.29 1nncA1 PHE 241 HD2 0.15 0.08 -0.19 -0.04 7.28 7.28 1nncA1 PHE 241 HE2 0.08 -0.02 -0.21 -0.04 7.38 7.19 1nncA1 PHE 241 HZ 0.05 -0.02 -0.21 -0.04 7.32 7.10 1nncA1 THR 242 H 0.20 0.64 0.36 -0.55 8.28 8.93 1nncA1 THR 242 HA 0.21 0.17 0.90 -0.75 4.39 4.92 1nncA1 THR 242 HB 0.04 -0.04 0.07 -0.04 4.32 4.35 1nncA1 THR 242 HG23 -0.05 0.01 -0.16 -0.04 1.22 0.98 1nncA1 ASP 243 H 0.10 0.62 0.21 -0.55 8.40 8.78 1nncA1 ASP 243 HA -0.22 0.27 0.56 -0.75 4.63 4.49 1nncA1 ASP 243 HB2 -1.36 0.03 -0.06 -0.04 2.71 1.28 1nncA1 ASP 243 HB3 -1.03 0.04 0.12 -0.04 2.70 1.78 1nncA1 GLY 244 H -0.09 0.78 0.17 -0.55 8.43 8.74 1nncA1 GLY 244 HA2 -0.04 0.02 0.29 -0.51 4.01 3.76 1nncA1 GLY 244 HA3 -0.01 0.10 0.96 -0.51 4.01 4.54 1nncA1 SER 245 H -0.02 0.16 0.13 -0.55 8.46 8.17 1nncA1 SER 245 HA -0.02 -0.01 0.33 -0.75 4.49 4.02 1nncA1 SER 245 HB2 -0.08 0.03 0.07 -0.04 3.95 3.93 1nncA1 SER 245 HB3 -0.10 0.25 -0.06 -0.04 3.93 3.98 1nncA1 ALA 246 H -0.01 0.09 0.15 -0.55 8.40 8.09 1nncA1 ALA 246 HA 0.25 0.19 0.68 -0.75 4.34 4.70 1nncA1 ALA 246 HB3 0.05 0.02 0.02 -0.04 1.41 1.47 1nncA1 THR 247 H -0.11 -0.03 -0.08 -0.55 8.28 7.50 1nncA1 THR 247 HA -0.08 0.25 0.82 -0.75 4.39 4.62 1nncA1 THR 247 HB -0.02 0.04 0.17 -0.04 4.32 4.47 1nncA1 THR 247 HG23 -0.00 0.00 -0.15 -0.04 1.22 1.03 1nncA1 GLY 248 H -0.39 0.29 -0.31 -0.55 8.43 7.47 1nncA1 GLY 248 HA2 -2.08 0.13 0.41 -0.51 4.01 1.96 1nncA1 GLY 248 HA3 -0.66 0.03 0.29 -0.51 4.01 3.16 1nncA1 PRO 249 HA 0.04 0.12 0.56 -0.51 4.44 4.65 1nncA1 PRO 249 HB2 -0.00 0.05 0.04 -0.04 2.28 2.32 1nncA1 PRO 249 HB3 0.05 0.06 0.15 -0.04 2.02 2.24 1nncA1 PRO 249 HG2 -0.17 -0.01 0.12 -0.04 2.03 1.93 1nncA1 PRO 249 HG3 -0.11 0.04 0.09 -0.04 2.03 2.01 1nncA1 PRO 249 HD2 -0.70 0.07 0.23 -0.04 3.68 3.23 1nncA1 PRO 249 HD3 -1.34 0.14 0.13 -0.04 3.65 2.54 1nncA1 ALA 250 H 0.10 0.17 0.25 -0.55 8.40 8.38 1nncA1 ALA 250 HA 0.03 0.10 0.84 -0.75 4.34 4.56 1nncA1 ALA 250 HB3 0.01 0.08 -0.13 -0.04 1.41 1.32 1nncA1 GLU 251 H 0.11 0.67 0.29 -0.55 8.60 9.12 1nncA1 GLU 251 HA 0.16 0.19 1.05 -0.75 4.29 4.93 1nncA1 GLU 251 HB2 0.46 -0.02 0.23 -0.04 2.09 2.73 1nncA1 GLU 251 HB3 0.30 0.00 0.02 -0.04 1.99 2.27 1nncA1 GLU 251 HG2 0.15 0.05 -0.08 -0.04 2.34 2.42 1nncA1 GLU 251 HG3 0.14 -0.04 -0.06 -0.04 2.34 2.34 1nncA1 THR 252 H 0.13 0.23 0.17 -0.55 8.28 8.27 1nncA1 THR 252 HA 0.24 0.28 1.02 -0.75 4.39 5.18 1nncA1 THR 252 HB 0.08 -0.04 0.10 -0.04 4.32 4.41 1nncA1 THR 252 HG23 0.06 0.03 -0.16 -0.04 1.22 1.10 1nncA1 ARG 253 H 0.28 0.55 0.31 -0.55 8.46 9.04 1nncA1 ARG 253 HA 0.05 0.31 0.95 -0.75 4.34 4.89 1nncA1 ARG 253 HB2 -0.08 -0.07 -0.04 -0.04 1.90 1.66 1nncA1 ARG 253 HB3 -0.39 0.00 -0.14 -0.04 1.80 1.23 1nncA1 ARG 253 HG2 -0.46 0.05 -0.24 -0.04 1.67 0.98 1nncA1 ARG 253 HG3 -0.44 -0.04 -0.51 -0.04 1.67 0.64 1nncA1 ARG 253 HD2 -2.85 -0.05 -0.16 -0.04 3.22 0.12 1nncA1 ARG 253 HD3 -2.49 -0.00 -0.17 -0.04 3.22 0.51 1nncA1 ILE 254 H 0.01 0.68 0.23 -0.55 8.25 8.62 1nncA1 ILE 254 HA -0.05 0.22 0.97 -0.75 4.18 4.56 1nncA1 ILE 254 HB -0.18 -0.03 0.04 -0.04 1.89 1.68 1nncA1 ILE 254 HG12 -0.28 0.00 -0.27 -0.04 1.49 0.89 1nncA1 ILE 254 HG13 -0.91 0.01 -0.20 -0.04 1.21 0.07 1nncA1 ILE 254 HG23 -0.49 -0.00 -0.26 -0.04 0.93 0.13 1nncA1 ILE 254 HD13 -0.24 0.00 -0.21 -0.04 0.88 0.39 1nncA1 TYR 255 H 0.16 0.63 0.27 -0.55 8.29 8.80 1nncA1 TYR 255 HA -0.07 0.21 1.01 -0.75 4.56 4.95 1nncA1 TYR 255 HB2 0.10 0.01 0.08 -0.04 3.06 3.21 1nncA1 TYR 255 HB3 -0.97 0.00 -0.12 -0.04 2.98 1.86 1nncA1 TYR 255 HD2 -0.07 0.02 -0.18 -0.04 7.15 6.87 1nncA1 TYR 255 HE2 -0.61 0.00 -0.14 -0.04 6.85 6.06 1nncA1 TYR 256 H 0.01 0.70 0.27 -0.55 8.29 8.73 1nncA1 TYR 256 HA -0.01 0.11 0.71 -0.75 4.56 4.61 1nncA1 TYR 256 HB2 -0.07 -0.05 0.17 -0.04 3.06 3.07 1nncA1 TYR 256 HB3 -0.03 0.05 -0.04 -0.04 2.98 2.92 1nncA1 TYR 256 HD2 -0.04 0.03 -0.23 -0.04 7.15 6.88 1nncA1 TYR 256 HE2 -0.01 -0.01 -0.23 -0.04 6.85 6.56 1nncA1 PHE 257 H 0.21 0.50 0.05 -0.55 8.34 8.56 1nncA1 PHE 257 HA 0.09 0.34 0.95 -0.75 4.62 5.25 1nncA1 PHE 257 HB2 0.05 0.02 0.00 -0.04 3.15 3.19 1nncA1 PHE 257 HB3 0.02 -0.13 -0.16 -0.04 3.06 2.75 1nncA1 PHE 257 HD2 0.08 0.16 -0.35 -0.04 7.28 7.12 1nncA1 PHE 257 HE2 0.13 -0.01 -0.19 -0.04 7.38 7.28 1nncA1 PHE 257 HZ 0.03 -0.01 -0.19 -0.04 7.32 7.11 1nncA1 LYS 258 H 0.13 0.71 0.14 -0.55 8.42 8.84 1nncA1 LYS 258 HA -0.06 0.35 0.73 -0.75 4.32 4.59 1nncA1 LYS 258 HB2 -0.03 0.04 -0.14 -0.04 1.87 1.70 1nncA1 LYS 258 HB3 -0.01 0.00 0.02 -0.04 1.79 1.77 1nncA1 LYS 258 HG2 -0.05 -0.04 -0.18 -0.04 1.46 1.16 1nncA1 LYS 258 HG3 -0.22 0.05 0.03 -0.04 1.46 1.28 1nncA1 LYS 258 HD2 -0.14 0.04 -0.13 -0.04 1.69 1.42 1nncA1 LYS 258 HD3 -0.04 -0.01 -0.06 -0.04 1.68 1.54 1nncA1 LYS 258 HE2 0.07 -0.03 -0.03 -0.04 2.99 2.95 1nncA1 LYS 258 HE3 -0.34 -0.08 0.00 -0.04 2.99 2.53 1nncA1 GLU 259 H -0.23 0.22 0.11 -0.55 8.60 8.15 1nncA1 GLU 259 HA -1.53 -0.01 0.28 -0.75 4.29 2.28 1nncA1 GLU 259 HB2 -0.13 0.17 -0.09 -0.04 2.09 2.00 1nncA1 GLU 259 HB3 -0.27 0.03 0.19 -0.04 1.99 1.90 1nncA1 GLU 259 HG2 0.13 -0.02 0.02 -0.04 2.34 2.42 1nncA1 GLU 259 HG3 0.09 -0.04 -0.06 -0.04 2.34 2.29 1nncA1 GLY 260 H -0.24 0.03 -0.33 -0.55 8.43 7.35 1nncA1 GLY 260 HA2 -0.09 -0.03 0.14 -0.51 4.01 3.52 1nncA1 GLY 260 HA3 -0.09 0.13 0.30 -0.51 4.01 3.83 1nncA1 LYS 261 H -0.01 0.45 -0.58 -0.55 8.42 7.73 1nncA1 LYS 261 HA 0.12 0.14 0.75 -0.75 4.32 4.57 1nncA1 LYS 261 HB2 0.05 0.02 -0.16 -0.04 1.87 1.73 1nncA1 LYS 261 HB3 0.05 -0.01 0.02 -0.04 1.79 1.82 1nncA1 LYS 261 HG2 -0.03 0.13 -0.05 -0.04 1.46 1.48 1nncA1 LYS 261 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.37 1nncA1 LYS 261 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.61 1nncA1 LYS 261 HD3 0.01 -0.01 -0.23 -0.04 1.68 1.40 1nncA1 LYS 261 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.89 1nncA1 LYS 261 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1nncA1 ILE 262 H 0.14 0.15 0.09 -0.55 8.25 8.08 1nncA1 ILE 262 HA 0.01 0.11 0.54 -0.75 4.18 4.09 1nncA1 ILE 262 HB 0.13 0.01 0.09 -0.04 1.89 2.08 1nncA1 ILE 262 HG12 0.09 -0.00 -0.14 -0.04 1.49 1.40 1nncA1 ILE 262 HG13 0.29 -0.04 -0.11 -0.04 1.21 1.31 1nncA1 ILE 262 HG23 0.16 0.02 -0.25 -0.04 0.93 0.82 1nncA1 ILE 262 HD13 0.20 0.00 -0.07 -0.04 0.88 0.97 1nncA1 LEU 263 H 0.02 0.74 0.42 -0.55 8.37 9.01 1nncA1 LEU 263 HA 0.01 0.12 0.78 -0.75 4.35 4.50 1nncA1 LEU 263 HB2 0.03 0.04 0.11 -0.04 1.64 1.79 1nncA1 LEU 263 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 1nncA1 LEU 263 HG 0.04 -0.01 -0.16 -0.04 1.64 1.48 1nncA1 LEU 263 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.74 1nncA1 LEU 263 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 1nncA1 LYS 264 H 0.04 0.26 0.27 -0.55 8.42 8.44 1nncA1 LYS 264 HA -0.09 0.08 0.53 -0.75 4.32 4.09 1nncA1 LYS 264 HB2 -0.12 0.18 -0.18 -0.04 1.87 1.71 1nncA1 LYS 264 HB3 -0.09 -0.07 -0.18 -0.04 1.79 1.41 1nncA1 LYS 264 HG2 -0.06 -0.00 -0.23 -0.04 1.46 1.13 1nncA1 LYS 264 HG3 -0.20 0.00 0.07 -0.04 1.46 1.29 1nncA1 LYS 264 HD2 -0.21 -0.02 -0.04 -0.04 1.69 1.38 1nncA1 LYS 264 HD3 -0.42 -0.00 -0.06 -0.04 1.68 1.16 1nncA1 LYS 264 HE2 -0.14 -0.03 -0.04 -0.04 2.99 2.74 1nncA1 LYS 264 HE3 -0.18 -0.07 0.01 -0.04 2.99 2.72 1nncA1 TRP 265 H -0.32 0.34 0.22 -0.55 7.97 7.66 1nncA1 TRP 265 HA -0.28 0.31 0.68 -0.75 4.62 4.58 1nncA1 TRP 265 HB2 -1.26 0.01 -0.01 -0.04 3.23 1.93 1nncA1 TRP 265 HB3 -1.27 -0.04 -0.03 -0.04 3.23 1.85 1nncA1 TRP 265 HD1 -0.28 -0.02 -0.13 -0.04 7.22 6.75 1nncA1 TRP 265 HE1 -0.16 0.00 -0.06 -0.04 10.20 9.95 1nncA1 TRP 265 HE3 -0.37 0.05 -0.58 -0.04 7.59 6.65 1nncA1 TRP 265 HZ2 -0.19 -0.00 -0.06 -0.04 7.44 7.15 1nncA1 TRP 265 HZ3 -0.23 0.01 -0.22 -0.04 7.13 6.65 1nncA1 TRP 265 HH2 -0.21 0.00 -0.07 -0.04 7.19 6.87 1nncA1 GLU 266 H 0.16 0.49 0.29 -0.55 8.60 8.99 1nncA1 GLU 266 HA -0.11 0.21 0.93 -0.75 4.29 4.56 1nncA1 GLU 266 HB2 0.20 -0.11 -0.07 -0.04 2.09 2.07 1nncA1 GLU 266 HB3 0.16 0.14 0.02 -0.04 1.99 2.27 1nncA1 GLU 266 HG2 0.02 0.05 -0.07 -0.04 2.34 2.29 1nncA1 GLU 266 HG3 0.29 -0.06 -0.22 -0.04 2.34 2.31 1nncA1 PRO 267 HA 0.18 0.21 0.80 -0.51 4.44 5.12 1nncA1 PRO 267 HB2 0.12 0.13 0.07 -0.04 2.28 2.55 1nncA1 PRO 267 HB3 0.21 -0.02 0.13 -0.04 2.02 2.29 1nncA1 PRO 267 HG2 0.06 0.05 0.05 -0.04 2.03 2.15 1nncA1 PRO 267 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 1nncA1 PRO 267 HD2 -0.05 0.09 0.26 -0.04 3.68 3.95 1nncA1 PRO 267 HD3 -0.09 0.12 0.13 -0.04 3.65 3.77 1nncA1 LEU 268 H 0.13 0.39 0.22 -0.55 8.37 8.56 1nncA1 LEU 268 HA 0.26 -0.04 0.29 -0.75 4.35 4.10 1nncA1 LEU 268 HB2 0.09 -0.06 -0.01 -0.04 1.64 1.62 1nncA1 LEU 268 HB3 0.11 -0.01 0.10 -0.04 1.64 1.80 1nncA1 LEU 268 HG 0.12 0.11 -0.37 -0.04 1.64 1.46 1nncA1 LEU 268 HD13 0.10 -0.05 -0.12 -0.04 0.93 0.82 1nncA1 LEU 268 HD23 0.08 -0.01 -0.22 -0.04 0.89 0.70 1nncA1 ALA 269 H 0.56 0.12 0.12 -0.55 8.40 8.65 1nncA1 ALA 269 HA 0.04 0.19 0.80 -0.75 4.34 4.62 1nncA1 ALA 269 HB3 -0.25 0.01 0.04 -0.04 1.41 1.17 1nncA1 GLY 270 H -0.01 0.14 0.20 -0.55 8.43 8.21 1nncA1 GLY 270 HA2 -0.01 0.03 0.45 -0.51 4.01 3.98 1nncA1 GLY 270 HA3 0.00 -0.04 0.91 -0.51 4.01 4.37 1nncA1 THR 271 H 0.03 0.44 0.18 -0.55 8.28 8.39 1nncA1 THR 271 HA 0.07 0.24 0.75 -0.75 4.39 4.69 1nncA1 THR 271 HB 0.13 0.19 0.19 -0.04 4.32 4.79 1nncA1 THR 271 HG23 0.05 -0.03 0.03 -0.04 1.22 1.23 1nncA1 ALA 272 H -0.00 0.04 -0.34 -0.55 8.40 7.55 1nncA1 ALA 272 HA -0.23 0.04 0.31 -0.75 4.34 3.70 1nncA1 ALA 272 HB3 -0.14 0.02 -0.10 -0.04 1.41 1.15 1nncA1 LYS 273 H 0.30 0.07 0.10 -0.55 8.42 8.33 1nncA1 LYS 273 HA 0.23 0.23 0.63 -0.75 4.32 4.67 1nncA1 LYS 273 HB2 0.20 -0.08 -0.02 -0.04 1.87 1.93 1nncA1 LYS 273 HB3 0.26 -0.01 0.02 -0.04 1.79 2.02 1nncA1 LYS 273 HG2 0.20 0.18 -0.10 -0.04 1.46 1.69 1nncA1 LYS 273 HG3 0.11 -0.04 0.02 -0.04 1.46 1.52 1nncA1 LYS 273 HD2 -0.08 -0.05 -0.02 -0.04 1.69 1.50 1nncA1 LYS 273 HD3 0.09 0.02 -0.02 -0.04 1.68 1.73 1nncA1 LYS 273 HE2 0.00 0.10 0.06 -0.04 2.99 3.11 1nncA1 LYS 273 HE3 -0.14 -0.03 0.03 -0.04 2.99 2.81 1nncA1 HIS 274 H 0.26 0.17 0.00 -0.55 8.41 8.30 1nncA1 HIS 274 HA 0.20 0.15 0.52 -0.75 4.63 4.74 1nncA1 HIS 274 HB2 0.50 0.04 -0.26 -0.04 3.26 3.50 1nncA1 HIS 274 HB3 0.26 -0.17 0.04 -0.04 3.20 3.28 1nncA1 HIS 274 HD2 0.12 0.09 0.02 -0.04 6.97 7.15 1nncA1 HIS 274 HE1 0.08 0.01 -0.02 -0.04 7.75 7.78 1nncA1 ILE 275 H -0.26 0.24 0.05 -0.55 8.25 7.73 1nncA1 ILE 275 HA 0.02 0.22 0.86 -0.75 4.18 4.53 1nncA1 ILE 275 HB -0.02 -0.02 -0.06 -0.04 1.89 1.74 1nncA1 ILE 275 HG12 0.01 -0.09 -0.67 -0.04 1.49 0.69 1nncA1 ILE 275 HG13 0.00 0.01 -0.24 -0.04 1.21 0.94 1nncA1 ILE 275 HG23 -0.02 -0.01 -0.32 -0.04 0.93 0.54 1nncA1 ILE 275 HD13 -0.04 0.02 -0.19 -0.04 0.88 0.63 1nncA1 GLU 276 H 0.03 0.26 0.23 -0.55 8.60 8.57 1nncA1 GLU 276 HA 0.01 0.08 0.45 -0.75 4.29 4.08 1nncA1 GLU 276 HB2 0.10 0.06 -0.04 -0.04 2.09 2.17 1nncA1 GLU 276 HB3 0.07 0.02 0.01 -0.04 1.99 2.05 1nncA1 GLU 276 HG2 0.04 0.07 0.05 -0.04 2.34 2.46 1nncA1 GLU 276 HG3 0.10 -0.10 -0.44 -0.04 2.34 1.86 1nncA1 GLU 277 H 0.02 0.19 0.01 -0.55 8.60 8.27 1nncA1 GLU 277 HA -0.02 0.11 0.44 -0.75 4.29 4.06 1nncA1 GLU 277 HB2 -0.07 -0.04 -0.06 -0.04 2.09 1.88 1nncA1 GLU 277 HB3 -0.08 0.16 0.22 -0.04 1.99 2.25 1nncA1 GLU 277 HG2 0.06 0.13 0.07 -0.04 2.34 2.57 1nncA1 GLU 277 HG3 0.04 -0.15 -0.02 -0.04 2.34 2.17 1nncA1 CYS 278 H -0.04 -0.05 -0.09 -0.55 8.50 7.77 1nncA1 CYS 278 HA -0.02 0.21 0.51 -0.75 4.58 4.52 1nncA1 CYS 278 HB2 -0.06 -0.08 0.03 -0.04 2.97 2.81 1nncA1 CYS 278 HB3 -0.04 -0.01 -0.17 -0.04 2.97 2.70 1nncA1 SER 279 H 0.00 0.70 0.44 -0.55 8.46 9.06 1nncA1 SER 279 HA 0.02 0.10 0.95 -0.75 4.49 4.80 1nncA1 SER 279 HB2 0.09 0.11 0.59 -0.04 3.95 4.70 1nncA1 SER 279 HB3 0.08 -0.32 0.28 -0.04 3.93 3.93 1nncA1 CYS 280 H 0.03 0.31 0.23 -0.55 8.50 8.52 1nncA1 CYS 280 HA -0.01 0.39 1.31 -0.75 4.58 5.51 1nncA1 CYS 280 HB2 0.00 0.06 -0.03 -0.04 2.97 2.96 1nncA1 CYS 280 HB3 -0.06 -0.01 -0.05 -0.04 2.97 2.81 1nncA1 TYR 281 H -0.23 0.59 0.43 -0.55 8.29 8.53 1nncA1 TYR 281 HA 0.18 0.08 0.51 -0.75 4.56 4.58 1nncA1 TYR 281 HB2 0.24 -0.05 0.11 -0.04 3.06 3.31 1nncA1 TYR 281 HB3 0.08 0.07 -0.07 -0.04 2.98 3.02 1nncA1 TYR 281 HD2 0.02 0.05 -0.17 -0.04 7.15 7.01 1nncA1 TYR 281 HE2 0.03 0.07 -0.01 -0.04 6.85 6.90 1nncA1 GLY 282 H 0.43 0.19 0.19 -0.55 8.43 8.70 1nncA1 GLY 282 HA2 -0.01 0.31 1.15 -0.51 4.01 4.94 1nncA1 GLY 282 HA3 0.03 -0.02 0.31 -0.51 4.01 3.82 1nncA1 GLU 283 H 0.12 0.75 0.33 -0.55 8.60 9.25 1nncA1 GLU 283 HA 0.43 0.06 0.45 -0.75 4.29 4.47 1nncA1 GLU 283 HB2 0.21 -0.01 0.19 -0.04 2.09 2.45 1nncA1 GLU 283 HB3 0.44 0.08 0.08 -0.04 1.99 2.55 1nncA1 GLU 283 HG2 0.41 -0.03 -0.12 -0.04 2.34 2.56 1nncA1 GLU 283 HG3 0.33 -0.05 -0.21 -0.04 2.34 2.37 1nncA1 ARG 284 H 0.13 0.49 0.02 -0.55 8.46 8.55 1nncA1 ARG 284 HA 0.05 0.12 0.29 -0.75 4.34 4.04 1nncA1 ARG 284 HB2 0.05 0.01 -0.17 -0.04 1.90 1.75 1nncA1 ARG 284 HB3 0.02 0.00 0.10 -0.04 1.80 1.89 1nncA1 ARG 284 HG2 0.01 0.11 -0.23 -0.04 1.67 1.52 1nncA1 ARG 284 HG3 0.04 -0.03 -0.26 -0.04 1.67 1.37 1nncA1 ARG 284 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 1nncA1 ARG 284 HD3 0.01 0.03 -0.03 -0.04 3.22 3.19 1nncA1 ALA 285 H 0.04 0.38 0.04 -0.55 8.40 8.31 1nncA1 ALA 285 HA -0.34 -0.10 0.30 -0.75 4.34 3.45 1nncA1 ALA 285 HB3 -0.18 0.01 0.03 -0.04 1.41 1.24 1nncA1 GLU 286 H -0.02 0.37 -0.19 -0.55 8.60 8.21 1nncA1 GLU 286 HA -0.06 0.19 1.00 -0.75 4.29 4.67 1nncA1 GLU 286 HB2 -0.02 0.04 -0.06 -0.04 2.09 2.00 1nncA1 GLU 286 HB3 -0.00 0.07 0.05 -0.04 1.99 2.07 1nncA1 GLU 286 HG2 -0.04 -0.05 -0.24 -0.04 2.34 1.97 1nncA1 GLU 286 HG3 -0.02 0.09 0.05 -0.04 2.34 2.41 1nncA1 ILE 287 H -0.04 0.72 0.38 -0.55 8.25 8.76 1nncA1 ILE 287 HA -0.13 0.22 1.17 -0.75 4.18 4.69 1nncA1 ILE 287 HB -0.04 -0.04 0.12 -0.04 1.89 1.89 1nncA1 ILE 287 HG12 -0.05 -0.02 -0.20 -0.04 1.49 1.18 1nncA1 ILE 287 HG13 -0.04 -0.09 -0.37 -0.04 1.21 0.67 1nncA1 ILE 287 HG23 -0.08 0.01 -0.19 -0.04 0.93 0.64 1nncA1 ILE 287 HD13 0.00 -0.00 -0.16 -0.04 0.88 0.67 1nncA1 THR 288 H -0.47 0.61 0.41 -0.55 8.28 8.29 1nncA1 THR 288 HA -0.14 0.25 1.22 -0.75 4.39 4.96 1nncA1 THR 288 HB -0.92 -0.03 0.15 -0.04 4.32 3.48 1nncA1 THR 288 HG23 -0.04 -0.01 -0.13 -0.04 1.22 1.01 1nncA1 CYS 289 H -0.08 0.67 0.40 -0.55 8.50 8.94 1nncA1 CYS 289 HA -0.05 0.39 1.06 -0.75 4.58 5.23 1nncA1 CYS 289 HB2 -0.05 -0.07 0.08 -0.04 2.97 2.89 1nncA1 CYS 289 HB3 -0.04 -0.02 -0.17 -0.04 2.97 2.69 1nncA1 THR 290 H 0.02 0.73 0.45 -0.55 8.28 8.92 1nncA1 THR 290 HA -0.01 0.19 0.97 -0.75 4.39 4.79 1nncA1 THR 290 HB 0.04 -0.03 0.36 -0.04 4.32 4.64 1nncA1 THR 290 HG23 -0.02 0.04 -0.13 -0.04 1.22 1.07 1nncA1 CYS 291 H -0.02 0.63 0.18 -0.55 8.50 8.74 1nncA1 CYS 291 HA -0.01 0.33 1.00 -0.75 4.58 5.14 1nncA1 CYS 291 HB2 -0.02 -0.01 -0.07 -0.04 2.97 2.84 1nncA1 CYS 291 HB3 -0.01 0.06 0.02 -0.04 2.97 3.00 1nncA1 ARG 292 H 0.02 0.37 0.24 -0.55 8.46 8.54 1nncA1 ARG 292 HA 0.05 0.19 0.91 -0.75 4.34 4.74 1nncA1 ARG 292 HB2 -0.01 0.15 -0.11 -0.04 1.90 1.89 1nncA1 ARG 292 HB3 0.02 0.05 -0.04 -0.04 1.80 1.79 1nncA1 ARG 292 HG2 0.11 -0.13 -0.57 -0.04 1.67 1.04 1nncA1 ARG 292 HG3 0.06 0.07 -0.22 -0.04 1.67 1.54 1nncA1 ARG 292 HD2 -0.03 -0.02 -0.48 -0.04 3.22 2.66 1nncA1 ARG 292 HD3 0.04 -0.07 -0.26 -0.04 3.22 2.89 1nncA1 ASP 293 H 0.12 0.33 0.11 -0.55 8.40 8.42 1nncA1 ASP 293 HA 0.30 0.12 0.61 -0.75 4.63 4.91 1nncA1 ASP 293 HB2 0.25 0.05 0.17 -0.04 2.71 3.14 1nncA1 ASP 293 HB3 0.21 0.22 0.30 -0.04 2.70 3.39 1nncA1 ASN 294 H 0.45 0.17 -0.15 -0.55 8.53 8.45 1nncA1 ASN 294 HA 0.11 0.29 0.21 -0.75 4.76 4.61 1nncA1 ASN 294 HB2 0.19 -0.05 -0.12 -0.04 2.88 2.86 1nncA1 ASN 294 HB3 0.06 0.13 -0.00 -0.04 2.79 2.93 1nncA1 ASN 294 HD21 0.06 -0.01 -0.28 -0.04 7.03 6.76 1nncA1 ASN 294 HD22 0.03 0.42 -0.14 -0.04 7.74 8.01 1nncA1 TRP 295 H -0.04 -0.07 -0.24 -0.55 7.97 7.07 1nncA1 TRP 295 HA -0.16 0.09 0.44 -0.75 4.62 4.23 1nncA1 TRP 295 HB2 -0.57 0.06 -0.21 -0.04 3.23 2.47 1nncA1 TRP 295 HB3 -0.16 -0.11 -0.06 -0.04 3.23 2.86 1nncA1 TRP 295 HD1 -0.06 -0.02 -0.05 -0.04 7.22 7.04 1nncA1 TRP 295 HE1 -0.02 -0.01 -0.05 -0.04 10.20 10.08 1nncA1 TRP 295 HE3 0.11 0.04 -0.29 -0.04 7.59 7.41 1nncA1 TRP 295 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 1nncA1 TRP 295 HZ3 0.09 0.07 -0.04 -0.04 7.13 7.20 1nncA1 TRP 295 HH2 0.04 -0.01 -0.01 -0.04 7.19 7.17 1nncA1 GLN 296 H -0.04 -0.13 -0.07 -0.55 8.47 7.69 1nncA1 GLN 296 HA -0.12 0.33 0.96 -0.75 4.36 4.78 1nncA1 GLN 296 HB2 -0.37 -0.00 -0.08 -0.04 2.15 1.66 1nncA1 GLN 296 HB3 -0.59 0.06 -0.20 -0.04 2.02 1.25 1nncA1 GLN 296 HG2 -1.07 -0.14 -0.17 -0.04 2.40 0.97 1nncA1 GLN 296 HG3 -0.50 -0.01 -0.12 -0.04 2.39 1.72 1nncA1 GLN 296 HE21 -1.00 0.01 -0.06 -0.04 6.97 5.88 1nncA1 GLN 296 HE22 -0.96 -0.04 -0.08 -0.04 7.69 6.57 1nncA1 GLY 297 H 0.01 -0.13 0.09 -0.55 8.43 7.86 1nncA1 GLY 297 HA2 -0.07 0.07 0.63 -0.51 4.01 4.13 1nncA1 GLY 297 HA3 0.05 -0.04 0.44 -0.51 4.01 3.95 1nncA1 SER 298 H 0.05 0.18 0.40 -0.55 8.46 8.53 1nncA1 SER 298 HA 0.05 0.21 0.79 -0.75 4.49 4.78 1nncA1 SER 298 HB2 0.14 0.04 0.09 -0.04 3.95 4.18 1nncA1 SER 298 HB3 0.04 -0.04 0.07 -0.04 3.93 3.96 1nncA1 ASN 299 H 0.05 -0.16 0.26 -0.55 8.53 8.14 1nncA1 ASN 299 HA 0.02 0.10 0.79 -0.75 4.76 4.92 1nncA1 ASN 299 HB2 0.07 0.18 0.18 -0.04 2.88 3.27 1nncA1 ASN 299 HB3 -0.01 0.08 0.15 -0.04 2.79 2.97 1nncA1 ASN 299 HD21 -0.38 0.28 0.11 -0.04 7.03 7.00 1nncA1 ASN 299 HD22 0.01 0.41 0.09 -0.04 7.74 8.21 1nncA1 ARG 300 H 0.07 0.14 0.15 -0.55 8.46 8.27 1nncA1 ARG 300 HA 0.12 0.22 0.91 -0.75 4.34 4.83 1nncA1 ARG 300 HB2 0.01 -0.12 0.09 -0.04 1.90 1.84 1nncA1 ARG 300 HB3 0.01 0.21 0.07 -0.04 1.80 2.05 1nncA1 ARG 300 HG2 0.03 0.05 -0.09 -0.04 1.67 1.62 1nncA1 ARG 300 HG3 0.01 -0.12 -0.16 -0.04 1.67 1.36 1nncA1 ARG 300 HD2 -0.04 -0.09 -0.10 -0.04 3.22 2.94 1nncA1 ARG 300 HD3 -0.01 0.18 -0.09 -0.04 3.22 3.26 1nncA1 PRO 301 HA -0.42 0.26 0.92 -0.51 4.44 4.69 1nncA1 PRO 301 HB2 -0.21 -0.01 -0.07 -0.04 2.28 1.95 1nncA1 PRO 301 HB3 -0.66 -0.06 0.06 -0.04 2.02 1.32 1nncA1 PRO 301 HG2 -0.03 -0.11 -0.21 -0.04 2.03 1.63 1nncA1 PRO 301 HG3 -0.00 0.21 -0.06 -0.04 2.03 2.14 1nncA1 PRO 301 HD2 0.07 0.17 0.15 -0.04 3.68 4.03 1nncA1 PRO 301 HD3 0.18 0.14 0.12 -0.04 3.65 4.06 1nncA1 VAL 302 H -0.15 0.68 0.37 -0.55 8.24 8.59 1nncA1 VAL 302 HA -0.04 0.33 1.07 -0.75 4.13 4.74 1nncA1 VAL 302 HB -0.02 -0.07 -0.07 -0.04 2.12 1.93 1nncA1 VAL 302 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.74 1nncA1 VAL 302 HG23 0.00 0.01 -0.25 -0.04 0.95 0.67 1nncA1 ILE 303 H -0.03 0.61 0.32 -0.55 8.25 8.60 1nncA1 ILE 303 HA 0.03 0.32 1.15 -0.75 4.18 4.93 1nncA1 ILE 303 HB -0.03 -0.07 0.09 -0.04 1.89 1.83 1nncA1 ILE 303 HG12 0.03 0.08 -0.10 -0.04 1.49 1.45 1nncA1 ILE 303 HG13 -0.03 -0.07 -0.36 -0.04 1.21 0.71 1nncA1 ILE 303 HG23 0.03 0.01 -0.17 -0.04 0.93 0.76 1nncA1 ILE 303 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.60 1nncA1 ARG 304 H 0.04 0.44 0.26 -0.55 8.46 8.64 1nncA1 ARG 304 HA -0.03 0.28 1.16 -0.75 4.34 4.99 1nncA1 ARG 304 HB2 0.01 -0.04 0.07 -0.04 1.90 1.91 1nncA1 ARG 304 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.71 1nncA1 ARG 304 HG2 -0.00 -0.02 -0.05 -0.04 1.67 1.55 1nncA1 ARG 304 HG3 -0.03 0.08 0.02 -0.04 1.67 1.70 1nncA1 ARG 304 HD2 0.00 -0.01 -0.07 -0.04 3.22 3.09 1nncA1 ARG 304 HD3 -0.01 -0.01 -0.24 -0.04 3.22 2.91 1nncA1 ILE 305 H -0.01 0.87 0.39 -0.55 8.25 8.94 1nncA1 ILE 305 HA 0.11 0.27 1.20 -0.75 4.18 5.01 1nncA1 ILE 305 HB 0.02 -0.06 0.02 -0.04 1.89 1.83 1nncA1 ILE 305 HG12 0.02 0.03 -0.25 -0.04 1.49 1.25 1nncA1 ILE 305 HG13 -0.00 -0.05 -0.42 -0.04 1.21 0.69 1nncA1 ILE 305 HG23 0.18 0.01 -0.25 -0.04 0.93 0.83 1nncA1 ILE 305 HD13 -0.09 -0.01 -0.21 -0.04 0.88 0.53 1nncA1 ASP 306 H 0.09 0.72 0.27 -0.55 8.40 8.93 1nncA1 ASP 306 HA -0.02 0.27 0.92 -0.75 4.63 5.05 1nncA1 ASP 306 HB2 -0.00 0.08 0.05 -0.04 2.71 2.79 1nncA1 ASP 306 HB3 0.01 -0.07 0.22 -0.04 2.70 2.82 1nncA1 PRO 307 HA 0.14 0.11 0.42 -0.51 4.44 4.61 1nncA1 PRO 307 HB2 0.12 0.10 0.02 -0.04 2.28 2.48 1nncA1 PRO 307 HB3 0.08 0.05 -0.01 -0.04 2.02 2.10 1nncA1 PRO 307 HG2 -0.18 0.01 -0.03 -0.04 2.03 1.80 1nncA1 PRO 307 HG3 -0.13 -0.02 -0.12 -0.04 2.03 1.72 1nncA1 PRO 307 HD2 -0.09 0.36 0.34 -0.04 3.68 4.24 1nncA1 PRO 307 HD3 -0.02 0.18 -0.01 -0.04 3.65 3.75 1nncA1 VAL 308 H -0.03 0.06 -0.23 -0.55 8.24 7.50 1nncA1 VAL 308 HA 0.03 0.22 0.73 -0.75 4.13 4.36 1nncA1 VAL 308 HB -0.02 -0.06 0.09 -0.04 2.12 2.10 1nncA1 VAL 308 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 1nncA1 VAL 308 HG23 0.04 0.01 -0.00 -0.04 0.95 0.96 1nncA1 ALA 309 H -0.04 0.00 -0.04 -0.55 8.40 7.78 1nncA1 ALA 309 HA -0.07 0.14 0.50 -0.75 4.34 4.16 1nncA1 ALA 309 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.35 1nncA1 MET 310 H -0.11 0.05 -0.42 -0.55 8.47 7.45 1nncA1 MET 310 HA -0.45 0.04 0.27 -0.75 4.52 3.63 1nncA1 MET 310 HB2 -0.40 0.20 -0.10 -0.04 2.15 1.82 1nncA1 MET 310 HB3 -1.21 -0.08 0.09 -0.04 2.03 0.79 1nncA1 MET 310 HG2 -0.45 -0.03 -0.10 -0.04 2.63 2.01 1nncA1 MET 310 HG3 -0.23 0.12 -0.42 -0.04 2.56 1.99 1nncA1 MET 310 HE3 -0.09 0.02 -0.07 -0.04 2.10 1.91 1nncA1 THR 311 H -0.01 0.20 0.10 -0.55 8.28 8.02 1nncA1 THR 311 HA 0.07 0.22 0.73 -0.75 4.39 4.66 1nncA1 THR 311 HB -0.03 -0.00 0.08 -0.04 4.32 4.33 1nncA1 THR 311 HG23 -0.06 0.06 -0.14 -0.04 1.22 1.03 1nncA1 HIS 312 H -0.05 0.31 0.21 -0.55 8.41 8.34 1nncA1 HIS 312 HA 0.02 0.20 0.76 -0.75 4.63 4.86 1nncA1 HIS 312 HB2 0.03 0.10 0.06 -0.04 3.26 3.40 1nncA1 HIS 312 HB3 0.09 -0.02 -0.39 -0.04 3.20 2.84 1nncA1 HIS 312 HD2 0.01 0.09 -0.26 -0.04 6.97 6.77 1nncA1 HIS 312 HE1 0.05 0.32 -0.14 -0.04 7.75 7.94 1nncA1 THR 313 H 0.10 0.52 0.40 -0.55 8.28 8.75 1nncA1 THR 313 HA -0.18 0.11 0.59 -0.75 4.39 4.15 1nncA1 THR 313 HB -0.06 0.03 -0.17 -0.04 4.32 4.08 1nncA1 THR 313 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 1nncA1 SER 314 H -0.00 0.16 0.31 -0.55 8.46 8.39 1nncA1 SER 314 HA 0.01 0.34 1.00 -0.75 4.49 5.08 1nncA1 SER 314 HB2 -0.04 0.05 0.17 -0.04 3.95 4.10 1nncA1 SER 314 HB3 0.08 0.01 -0.05 -0.04 3.93 3.92 1nncA1 GLN 315 H -0.08 0.58 0.43 -0.55 8.47 8.86 1nncA1 GLN 315 HA 0.02 -0.01 0.43 -0.75 4.36 4.05 1nncA1 GLN 315 HB2 0.06 0.15 0.30 -0.04 2.15 2.63 1nncA1 GLN 315 HB3 0.02 -0.02 -0.04 -0.04 2.02 1.95 1nncA1 GLN 315 HG2 0.01 -0.14 -0.15 -0.04 2.40 2.07 1nncA1 GLN 315 HG3 0.03 0.20 -0.23 -0.04 2.39 2.35 1nncA1 GLN 315 HE21 0.04 -0.10 0.09 -0.04 6.97 6.96 1nncA1 GLN 315 HE22 0.06 0.46 0.25 -0.04 7.69 8.42 1nncA1 TYR 316 H 0.20 0.68 0.28 -0.55 8.29 8.89 1nncA1 TYR 316 HA 0.02 0.13 0.96 -0.75 4.56 4.92 1nncA1 TYR 316 HB2 0.02 0.03 -0.22 -0.04 3.06 2.85 1nncA1 TYR 316 HB3 0.02 0.12 -0.07 -0.04 2.98 3.00 1nncA1 TYR 316 HD2 0.02 0.00 -0.59 -0.04 7.15 6.54 1nncA1 TYR 316 HE2 0.03 0.15 -0.16 -0.04 6.85 6.83 1nncA1 ILE 317 H 0.13 0.52 0.21 -0.55 8.25 8.55 1nncA1 ILE 317 HA 0.05 -0.03 0.63 -0.75 4.18 4.08 1nncA1 ILE 317 HB 0.04 -0.04 0.17 -0.04 1.89 2.02 1nncA1 ILE 317 HG12 0.02 -0.11 -0.06 -0.04 1.49 1.30 1nncA1 ILE 317 HG13 0.03 0.15 -0.01 -0.04 1.21 1.34 1nncA1 ILE 317 HG23 -0.00 -0.04 -0.26 -0.04 0.93 0.59 1nncA1 ILE 317 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 1nncA1 CYS 318 H 0.03 0.26 0.16 -0.55 8.50 8.41 1nncA1 CYS 318 HA 0.03 0.08 -0.06 -0.75 4.58 3.87 1nncA1 CYS 318 HB2 0.01 0.05 -0.59 -0.04 2.97 2.40 1nncA1 CYS 318 HB3 0.01 -0.18 -0.66 -0.04 2.97 2.09 1nncA1 SER 319 H -0.01 0.30 -0.13 -0.55 8.46 8.07 1nncA1 SER 319 HA -0.04 0.08 0.35 -0.75 4.49 4.12 1nncA1 SER 319 HB2 -0.03 -0.09 0.12 -0.04 3.95 3.90 1nncA1 SER 319 HB3 -0.04 -0.01 -0.02 -0.04 3.93 3.82 1nncA1 PRO 320 HA -0.20 0.07 0.41 -0.51 4.44 4.21 1nncA1 PRO 320 HB2 -0.11 0.23 -0.28 -0.04 2.28 2.08 1nncA1 PRO 320 HB3 -0.11 -0.13 -0.60 -0.04 2.02 1.15 1nncA1 PRO 320 HG2 -0.07 0.11 -0.21 -0.04 2.03 1.81 1nncA1 PRO 320 HG3 -0.06 0.12 -0.32 -0.04 2.03 1.73 1nncA1 PRO 320 HD2 -0.05 0.14 -0.02 -0.04 3.68 3.71 1nncA1 PRO 320 HD3 -0.05 0.13 -0.37 -0.04 3.65 3.31 1nncA1 VAL 321 H -0.09 0.07 -0.44 -0.55 8.24 7.24 1nncA1 VAL 321 HA -0.09 0.07 0.58 -0.75 4.13 3.94 1nncA1 VAL 321 HB -0.08 -0.08 0.03 -0.04 2.12 1.96 1nncA1 VAL 321 HG13 -0.09 0.00 -0.15 -0.04 0.97 0.69 1nncA1 VAL 321 HG23 -0.08 0.03 -0.02 -0.04 0.95 0.84 1nncA1 LEU 322 H -0.12 0.23 0.04 -0.55 8.37 7.97 1nncA1 LEU 322 HA -0.08 0.00 0.54 -0.75 4.35 4.06 1nncA1 LEU 322 HB2 -0.08 0.03 0.01 -0.04 1.64 1.55 1nncA1 LEU 322 HB3 -0.06 0.11 -0.03 -0.04 1.64 1.62 1nncA1 LEU 322 HG -0.25 0.16 -0.04 -0.04 1.64 1.47 1nncA1 LEU 322 HD13 -0.23 0.01 -0.12 -0.04 0.93 0.56 1nncA1 LEU 322 HD23 -0.26 -0.03 -0.17 -0.04 0.89 0.39 1nncA1 THR 323 H -0.04 0.08 0.24 -0.55 8.28 8.02 1nncA1 THR 323 HA -0.07 0.28 1.10 -0.75 4.39 4.95 1nncA1 THR 323 HB -0.11 0.14 0.26 -0.04 4.32 4.57 1nncA1 THR 323 HG23 -0.11 -0.00 -0.28 -0.04 1.22 0.78 1nncA1 ASP 324 H -0.00 0.31 0.10 -0.55 8.40 8.26 1nncA1 ASP 324 HA 0.02 0.11 0.70 -0.75 4.63 4.71 1nncA1 ASP 324 HB2 0.04 -0.05 -0.04 -0.04 2.71 2.62 1nncA1 ASP 324 HB3 0.04 0.12 0.04 -0.04 2.70 2.85 1nncA1 ASN 325 H 0.05 0.19 0.02 -0.55 8.53 8.25 1nncA1 ASN 325 HA 0.04 0.04 0.20 -0.75 4.76 4.28 1nncA1 ASN 325 HB2 0.05 0.15 -0.29 -0.04 2.88 2.75 1nncA1 ASN 325 HB3 0.08 -0.10 -0.19 -0.04 2.79 2.54 1nncA1 ASN 325 HD21 0.07 -0.22 -0.53 -0.04 7.03 6.31 1nncA1 ASN 325 HD22 0.04 0.26 -0.10 -0.04 7.74 7.90 1nncA1 PRO 326 HA 0.04 0.19 0.20 -0.51 4.44 4.36 1nncA1 PRO 326 HB2 0.03 0.00 0.02 -0.04 2.28 2.29 1nncA1 PRO 326 HB3 0.04 0.10 0.14 -0.04 2.02 2.26 1nncA1 PRO 326 HG2 0.04 0.02 -0.10 -0.04 2.03 1.94 1nncA1 PRO 326 HG3 0.04 -0.01 0.03 -0.04 2.03 2.04 1nncA1 PRO 326 HD2 0.05 0.07 0.38 -0.04 3.68 4.15 1nncA1 PRO 326 HD3 0.06 0.04 -0.04 -0.04 3.65 3.66 1nncA1 ARG 327 H 0.03 0.63 0.26 -0.55 8.46 8.82 1nncA1 ARG 327 HA 0.03 0.06 0.55 -0.75 4.34 4.23 1nncA1 ARG 327 HB2 0.01 0.01 -0.01 -0.04 1.90 1.87 1nncA1 ARG 327 HB3 0.02 0.03 -0.49 -0.04 1.80 1.32 1nncA1 ARG 327 HG2 0.01 -0.09 -0.07 -0.04 1.67 1.47 1nncA1 ARG 327 HG3 -0.00 0.01 -0.18 -0.04 1.67 1.46 1nncA1 ARG 327 HD2 -0.03 -0.09 -0.19 -0.04 3.22 2.86 1nncA1 ARG 327 HD3 -0.02 0.27 -0.23 -0.04 3.22 3.20 1nncA1 PRO 328 HA 0.03 0.01 0.55 -0.51 4.44 4.52 1nncA1 PRO 328 HB2 0.12 0.21 0.02 -0.04 2.28 2.58 1nncA1 PRO 328 HB3 0.07 -0.07 0.14 -0.04 2.02 2.12 1nncA1 PRO 328 HG2 0.22 0.30 0.12 -0.04 2.03 2.64 1nncA1 PRO 328 HG3 0.06 -0.16 0.06 -0.04 2.03 1.96 1nncA1 PRO 328 HD2 0.08 0.13 0.08 -0.04 3.68 3.92 1nncA1 PRO 328 HD3 0.07 0.07 0.12 -0.04 3.65 3.88 1nncA1 ASN 329 H 0.02 -0.00 0.13 -0.55 8.53 8.13 1nncA1 ASN 329 HA -0.02 0.09 0.51 -0.75 4.76 4.59 1nncA1 ASN 329 HB2 0.00 -0.04 0.08 -0.04 2.88 2.88 1nncA1 ASN 329 HB3 -0.02 0.06 0.08 -0.04 2.79 2.87 1nncA1 ASN 329 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 1nncA1 ASN 329 HD22 0.01 -0.01 0.06 -0.04 7.74 7.76 1nncA1 ASP 330 H -0.05 0.02 0.15 -0.55 8.40 7.98 1nncA1 ASP 330 HA -0.14 0.17 0.52 -0.75 4.63 4.42 1nncA1 ASP 330 HB2 -0.06 -0.15 0.14 -0.04 2.71 2.60 1nncA1 ASP 330 HB3 -0.09 0.20 0.02 -0.04 2.70 2.79 1nncA1 PRO 331 HA -0.03 0.05 0.63 -0.51 4.44 4.58 1nncA1 PRO 331 HB2 -0.04 -0.13 0.21 -0.04 2.28 2.28 1nncA1 PRO 331 HB3 0.04 0.00 0.16 -0.04 2.02 2.18 1nncA1 PRO 331 HG2 -0.35 0.08 -0.05 -0.04 2.03 1.66 1nncA1 PRO 331 HG3 -0.93 0.02 0.11 -0.04 2.03 1.18 1nncA1 PRO 331 HD2 -0.26 0.38 0.28 -0.04 3.68 4.05 1nncA1 PRO 331 HD3 -0.34 0.21 0.26 -0.04 3.65 3.74 1nncA1 THR 332 H -0.02 0.06 0.18 -0.55 8.28 7.95 1nncA1 THR 332 HA -0.04 0.20 0.72 -0.75 4.39 4.51 1nncA1 THR 332 HB -0.01 -0.03 0.07 -0.04 4.32 4.31 1nncA1 THR 332 HG23 -0.02 -0.00 0.04 -0.04 1.22 1.19 1nncA1 VAL 333 H -0.02 0.09 0.10 -0.55 8.24 7.86 1nncA1 VAL 333 HA -0.03 0.36 0.92 -0.75 4.13 4.62 1nncA1 VAL 333 HB -0.01 -0.03 -0.07 -0.04 2.12 1.98 1nncA1 VAL 333 HG13 0.02 -0.04 0.04 -0.04 0.97 0.94 1nncA1 VAL 333 HG23 0.00 0.05 0.02 -0.04 0.95 0.99 1nncA1 GLY 335 H -0.03 0.65 0.23 -0.55 8.43 8.73 1nncA1 GLY 335 HA2 -0.11 0.10 0.77 -0.51 4.01 4.26 1nncA1 GLY 335 HA3 -0.07 0.32 0.13 -0.51 4.01 3.89 1nncA1 LYS 336 H 0.01 0.34 0.11 -0.55 8.42 8.33 1nncA1 LYS 336 HA 0.02 0.06 0.89 -0.75 4.32 4.54 1nncA1 LYS 336 HB2 0.02 0.08 -0.02 -0.04 1.87 1.91 1nncA1 LYS 336 HB3 -0.04 -0.17 -0.05 -0.04 1.79 1.49 1nncA1 LYS 336 HG2 0.02 -0.04 -0.07 -0.04 1.46 1.33 1nncA1 LYS 336 HG3 0.15 0.04 -0.55 -0.04 1.46 1.06 1nncA1 LYS 336 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1nncA1 LYS 336 HD3 -0.04 0.06 -0.29 -0.04 1.68 1.37 1nncA1 LYS 336 HE2 -0.17 0.02 -0.02 -0.04 2.99 2.78 1nncA1 LYS 336 HE3 -0.10 -0.05 -0.10 -0.04 2.99 2.69 1nncA1 CYS 337 H 0.02 0.09 0.12 -0.55 8.50 8.19 1nncA1 CYS 337 HA 0.07 0.29 0.49 -0.75 4.58 4.68 1nncA1 CYS 337 HB2 0.03 -0.06 0.08 -0.04 2.97 2.98 1nncA1 CYS 337 HB3 0.05 0.03 0.04 -0.04 2.97 3.04 1nncA1 ASN 338 H 0.03 0.05 0.03 -0.55 8.53 8.09 1nncA1 ASN 338 HA 0.20 0.17 0.97 -0.75 4.76 5.35 1nncA1 ASN 338 HB2 0.04 -0.00 0.04 -0.04 2.88 2.92 1nncA1 ASN 338 HB3 0.07 0.03 0.20 -0.04 2.79 3.05 1nncA1 ASN 338 HD21 0.05 -0.00 -0.00 -0.04 7.03 7.03 1nncA1 ASN 338 HD22 0.07 -0.02 0.13 -0.04 7.74 7.88 1nncA1 ASP 339 H -0.08 0.18 -0.18 -0.55 8.40 7.77 1nncA1 ASP 339 HA -0.12 0.24 0.72 -0.75 4.63 4.71 1nncA1 ASP 339 HB2 -0.10 -0.13 -0.06 -0.04 2.71 2.39 1nncA1 ASP 339 HB3 -0.17 0.18 -0.01 -0.04 2.70 2.66 1nncA1 PRO 340 HA -0.75 0.04 0.62 -0.51 4.44 3.85 1nncA1 PRO 340 HB2 -0.25 0.17 -0.38 -0.04 2.28 1.77 1nncA1 PRO 340 HB3 -0.23 -0.07 0.04 -0.04 2.02 1.71 1nncA1 PRO 340 HG2 -0.29 0.06 0.00 -0.04 2.03 1.77 1nncA1 PRO 340 HG3 -0.30 0.01 -0.02 -0.04 2.03 1.67 1nncA1 PRO 340 HD2 -0.20 0.12 0.20 -0.04 3.68 3.76 1nncA1 PRO 340 HD3 -0.18 0.11 0.06 -0.04 3.65 3.59 1nncA1 TYR 341 H -0.08 -0.03 0.25 -0.55 8.29 7.88 1nncA1 TYR 341 HA -0.14 0.15 0.70 -0.75 4.56 4.52 1nncA1 TYR 341 HB2 -0.11 0.01 0.17 -0.04 3.06 3.09 1nncA1 TYR 341 HB3 -0.09 -0.14 0.21 -0.04 2.98 2.92 1nncA1 TYR 341 HD2 -0.07 -0.04 -0.06 -0.04 7.15 6.94 1nncA1 TYR 341 HE2 -0.04 0.00 0.04 -0.04 6.85 6.81 1nncA1 PRO 342 HA -0.17 0.24 0.41 -0.51 4.44 4.42 1nncA1 PRO 342 HB2 -0.19 -0.02 0.02 -0.04 2.28 2.05 1nncA1 PRO 342 HB3 -0.23 0.02 0.05 -0.04 2.02 1.82 1nncA1 PRO 342 HG2 -0.50 0.02 0.01 -0.04 2.03 1.52 1nncA1 PRO 342 HG3 -0.33 -0.00 0.05 -0.04 2.03 1.71 1nncA1 PRO 342 HD2 -1.11 0.05 0.24 -0.04 3.68 2.82 1nncA1 PRO 342 HD3 -0.39 0.28 0.23 -0.04 3.65 3.73 1nncA1 GLY 343 H -0.09 0.14 0.00 -0.55 8.43 7.93 1nncA1 GLY 343 HA2 -0.03 -0.06 0.35 -0.51 4.01 3.77 1nncA1 GLY 343 HA3 0.02 0.21 0.74 -0.51 4.01 4.47 1nncA1 ASN 344 H 0.00 0.32 -0.04 -0.55 8.53 8.26 1nncA1 ASN 344 HA 0.01 0.11 0.87 -0.75 4.76 4.99 1nncA1 ASN 344 HB2 0.02 -0.08 -0.28 -0.04 2.88 2.51 1nncA1 ASN 344 HB3 0.03 0.11 -0.12 -0.04 2.79 2.76 1nncA1 ASN 344 HD21 0.03 0.03 -0.09 -0.04 7.03 6.96 1nncA1 ASN 344 HD22 0.02 -0.09 -0.02 -0.04 7.74 7.62 1nncA1 ASN 345 H 0.02 0.13 0.10 -0.55 8.53 8.23 1nncA1 ASN 345 HA 0.01 0.34 1.07 -0.75 4.76 5.43 1nncA1 ASN 345 HB2 0.03 -0.08 0.05 -0.04 2.88 2.85 1nncA1 ASN 345 HB3 0.08 0.03 0.03 -0.04 2.79 2.88 1nncA1 ASN 345 HD21 -0.02 -0.05 -0.06 -0.04 7.03 6.86 1nncA1 ASN 345 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.66 1nncA1 ASN 346 H 0.12 0.60 0.33 -0.55 8.53 9.03 1nncA1 ASN 346 HA 0.09 0.17 0.43 -0.75 4.76 4.69 1nncA1 ASN 346 HB2 0.05 0.06 0.01 -0.04 2.88 2.96 1nncA1 ASN 346 HB3 0.05 -0.09 0.17 -0.04 2.79 2.88 1nncA1 ASN 346 HD21 0.09 -0.01 0.02 -0.04 7.03 7.09 1nncA1 ASN 346 HD22 0.05 -0.02 -0.03 -0.04 7.74 7.70 1nncA1 ASN 347 H 0.06 0.55 0.02 -0.55 8.53 8.62 1nncA1 ASN 347 HA 0.06 -0.05 0.44 -0.75 4.76 4.46 1nncA1 ASN 347 HB2 0.04 0.14 -0.36 -0.04 2.88 2.66 1nncA1 ASN 347 HB3 0.05 0.02 -0.13 -0.04 2.79 2.69 1nncA1 ASN 347 HD21 0.04 -0.08 0.07 -0.04 7.03 7.01 1nncA1 ASN 347 HD22 0.04 -0.02 0.03 -0.04 7.74 7.75 1nncA1 GLY 348 H 0.08 0.23 0.24 -0.55 8.43 8.43 1nncA1 GLY 348 HA2 0.06 0.25 0.30 -0.51 4.01 4.12 1nncA1 GLY 348 HA3 0.07 -0.00 0.47 -0.51 4.01 4.04 1nncA1 VAL 349 H 0.04 0.31 0.19 -0.55 8.24 8.23 1nncA1 VAL 349 HA 0.11 0.02 0.64 -0.75 4.13 4.15 1nncA1 VAL 349 HB 0.13 0.09 -0.23 -0.04 2.12 2.08 1nncA1 VAL 349 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.85 1nncA1 VAL 349 HG23 0.27 0.01 -0.02 -0.04 0.95 1.17 1nncA1 LYS 350 H -0.82 0.04 0.18 -0.55 8.42 7.26 1nncA1 LYS 350 HA -0.20 0.10 0.65 -0.75 4.32 4.12 1nncA1 LYS 350 HB2 -0.77 -0.04 0.20 -0.04 1.87 1.22 1nncA1 LYS 350 HB3 -1.17 -0.18 0.26 -0.04 1.79 0.65 1nncA1 LYS 350 HG2 -0.11 0.20 -0.00 -0.04 1.46 1.50 1nncA1 LYS 350 HG3 -0.13 0.29 0.22 -0.04 1.46 1.80 1nncA1 LYS 350 HD2 -0.06 0.04 0.10 -0.04 1.69 1.72 1nncA1 LYS 350 HD3 0.03 -0.16 0.02 -0.04 1.68 1.53 1nncA1 LYS 350 HE2 0.10 0.11 -0.33 -0.04 2.99 2.82 1nncA1 LYS 350 HE3 0.09 -0.09 -0.09 -0.04 2.99 2.86 1nncA1 GLY 351 H -0.04 0.25 0.27 -0.55 8.43 8.37 1nncA1 GLY 351 HA2 0.11 0.08 0.72 -0.51 4.01 4.41 1nncA1 GLY 351 HA3 0.03 0.08 0.33 -0.51 4.01 3.94 1nncA1 PHE 352 H -0.14 0.31 0.23 -0.55 8.34 8.19 1nncA1 PHE 352 HA -0.05 0.18 0.82 -0.75 4.62 4.81 1nncA1 PHE 352 HB2 -0.12 -0.03 0.13 -0.04 3.15 3.10 1nncA1 PHE 352 HB3 -0.09 0.04 -0.27 -0.04 3.06 2.70 1nncA1 PHE 352 HD2 -0.21 0.02 -0.29 -0.04 7.28 6.76 1nncA1 PHE 352 HE2 -0.18 -0.01 -0.19 -0.04 7.38 6.97 1nncA1 PHE 352 HZ -1.54 -0.03 -0.21 -0.04 7.32 5.49 1nncA1 SER 353 H 0.02 0.34 0.26 -0.55 8.46 8.54 1nncA1 SER 353 HA -0.41 0.12 0.59 -0.75 4.49 4.04 1nncA1 SER 353 HB2 -0.06 0.05 0.09 -0.04 3.95 3.99 1nncA1 SER 353 HB3 -0.16 0.14 -0.13 -0.04 3.93 3.73 1nncA1 TYR 354 H 0.20 0.72 0.27 -0.55 8.29 8.93 1nncA1 TYR 354 HA -0.07 0.14 0.80 -0.75 4.56 4.67 1nncA1 TYR 354 HB2 0.22 -0.01 0.21 -0.04 3.06 3.44 1nncA1 TYR 354 HB3 0.02 0.03 0.08 -0.04 2.98 3.07 1nncA1 TYR 354 HD2 -0.26 -0.00 -0.08 -0.04 7.15 6.77 1nncA1 TYR 354 HE2 -0.23 0.05 -0.05 -0.04 6.85 6.58 1nncA1 LEU 355 H 0.35 0.25 -0.03 -0.55 8.37 8.39 1nncA1 LEU 355 HA 0.15 0.06 0.78 -0.75 4.35 4.59 1nncA1 LEU 355 HB2 0.17 0.05 0.11 -0.04 1.64 1.93 1nncA1 LEU 355 HB3 0.10 -0.08 -0.01 -0.04 1.64 1.61 1nncA1 LEU 355 HG 0.13 -0.01 -0.31 -0.04 1.64 1.42 1nncA1 LEU 355 HD13 0.06 0.02 -0.11 -0.04 0.93 0.86 1nncA1 LEU 355 HD23 0.06 0.01 -0.17 -0.04 0.89 0.75 1nncA1 ASP 356 H 0.15 0.22 -0.23 -0.55 8.40 7.99 1nncA1 ASP 356 HA 0.13 0.18 0.77 -0.75 4.63 4.95 1nncA1 ASP 356 HB2 0.18 0.00 -0.37 -0.04 2.71 2.48 1nncA1 ASP 356 HB3 0.14 0.29 -0.02 -0.04 2.70 3.06 1nncA1 GLY 357 H 0.07 0.16 -0.06 -0.55 8.43 8.05 1nncA1 GLY 357 HA2 0.04 0.06 0.33 -0.51 4.01 3.92 1nncA1 GLY 357 HA3 0.04 0.09 0.47 -0.51 4.01 4.10 1nncA1 VAL 358 H 0.03 0.20 0.23 -0.55 8.24 8.15 1nncA1 VAL 358 HA 0.00 -0.01 0.62 -0.75 4.13 3.98 1nncA1 VAL 358 HB 0.01 0.07 0.13 -0.04 2.12 2.28 1nncA1 VAL 358 HG13 0.01 0.00 0.05 -0.04 0.97 0.99 1nncA1 VAL 358 HG23 0.03 0.02 0.03 -0.04 0.95 0.98 1nncA1 ASN 359 H 0.06 0.34 -0.14 -0.55 8.53 8.25 1nncA1 ASN 359 HA 0.15 0.14 0.42 -0.75 4.76 4.71 1nncA1 ASN 359 HB2 0.07 -0.06 0.10 -0.04 2.88 2.95 1nncA1 ASN 359 HB3 0.09 0.14 0.17 -0.04 2.79 3.15 1nncA1 ASN 359 HD21 -0.03 0.36 0.03 -0.04 7.03 7.35 1nncA1 ASN 359 HD22 0.04 -0.03 -0.02 -0.04 7.74 7.69 1nncA1 THR 360 H 0.04 0.43 -0.70 -0.55 8.28 7.50 1nncA1 THR 360 HA 0.23 0.26 0.96 -0.75 4.39 5.09 1nncA1 THR 360 HB 0.01 0.09 0.03 -0.04 4.32 4.41 1nncA1 THR 360 HG23 0.06 -0.00 -0.06 -0.04 1.22 1.18 1nncA1 TRP 361 H 0.44 0.45 0.32 -0.55 7.97 8.62 1nncA1 TRP 361 HA 0.08 0.30 1.09 -0.75 4.62 5.34 1nncA1 TRP 361 HB2 0.40 -0.06 0.01 -0.04 3.23 3.54 1nncA1 TRP 361 HB3 0.27 0.02 -0.18 -0.04 3.23 3.30 1nncA1 TRP 361 HD1 0.10 -0.04 -0.49 -0.04 7.22 6.75 1nncA1 TRP 361 HE1 -0.02 0.29 -0.06 -0.04 10.20 10.36 1nncA1 TRP 361 HE3 0.29 -0.02 -0.45 -0.04 7.59 7.37 1nncA1 TRP 361 HZ2 0.03 0.12 -0.29 -0.04 7.44 7.25 1nncA1 TRP 361 HZ3 0.30 0.00 -0.42 -0.04 7.13 6.98 1nncA1 TRP 361 HH2 0.20 0.07 -0.30 -0.04 7.19 7.11 1nncA1 LEU 362 H 0.07 0.74 0.37 -0.55 8.37 9.00 1nncA1 LEU 362 HA -0.17 0.09 1.02 -0.75 4.35 4.54 1nncA1 LEU 362 HB2 -0.10 -0.01 0.04 -0.04 1.64 1.53 1nncA1 LEU 362 HB3 -0.14 0.16 0.05 -0.04 1.64 1.67 1nncA1 LEU 362 HG -0.05 -0.06 -0.11 -0.04 1.64 1.38 1nncA1 LEU 362 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.75 1nncA1 LEU 362 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.64 1nncA1 GLY 363 H -0.56 0.39 0.33 -0.55 8.43 8.04 1nncA1 GLY 363 HA2 -0.36 0.26 1.09 -0.51 4.01 4.49 1nncA1 GLY 363 HA3 -0.50 -0.05 0.33 -0.51 4.01 3.28 1nncA1 ARG 364 H -0.87 0.41 0.33 -0.55 8.46 7.78 1nncA1 ARG 364 HA -0.25 0.14 0.48 -0.75 4.34 3.96 1nncA1 ARG 364 HB2 -0.15 0.20 0.08 -0.04 1.90 1.99 1nncA1 ARG 364 HB3 -0.17 0.09 0.10 -0.04 1.80 1.77 1nncA1 ARG 364 HG2 -0.17 -0.07 -0.34 -0.04 1.67 1.05 1nncA1 ARG 364 HG3 -0.27 -0.13 -0.12 -0.04 1.67 1.11 1nncA1 ARG 364 HD2 -0.11 -0.20 -0.16 -0.04 3.22 2.70 1nncA1 ARG 364 HD3 -0.12 0.36 -0.15 -0.04 3.22 3.26 1nncA1 THR 365 H -0.07 0.24 0.07 -0.55 8.28 7.97 1nncA1 THR 365 HA 0.00 0.17 0.49 -0.75 4.39 4.30 1nncA1 THR 365 HB 0.09 -0.02 0.17 -0.04 4.32 4.51 1nncA1 THR 365 HG23 0.18 -0.02 0.01 -0.04 1.22 1.35 1nncA1 ILE 366 H -0.00 0.13 0.01 -0.55 8.25 7.83 1nncA1 ILE 366 HA -0.05 0.10 0.49 -0.75 4.18 3.97 1nncA1 ILE 366 HB -0.01 -0.02 0.17 -0.04 1.89 1.99 1nncA1 ILE 366 HG12 -0.03 0.06 -0.06 -0.04 1.49 1.42 1nncA1 ILE 366 HG13 -0.02 -0.03 -0.12 -0.04 1.21 1.00 1nncA1 ILE 366 HG23 -0.02 -0.03 -0.10 -0.04 0.93 0.74 1nncA1 ILE 366 HD13 0.01 -0.03 0.05 -0.04 0.88 0.87 1nncA1 SER 367 H 0.01 0.40 0.16 -0.55 8.46 8.49 1nncA1 SER 367 HA -0.00 -0.02 0.47 -0.75 4.49 4.19 1nncA1 SER 367 HB2 0.01 0.00 0.13 -0.04 3.95 4.05 1nncA1 SER 367 HB3 0.05 0.23 0.23 -0.04 3.93 4.40 1nncA1 ILE 368 H 0.01 0.04 0.20 -0.55 8.25 7.96 1nncA1 ILE 368 HA 0.01 0.31 0.59 -0.75 4.18 4.34 1nncA1 ILE 368 HB 0.01 0.30 0.06 -0.04 1.89 2.21 1nncA1 ILE 368 HG12 0.01 -0.13 0.06 -0.04 1.49 1.38 1nncA1 ILE 368 HG13 0.02 -0.00 -0.30 -0.04 1.21 0.88 1nncA1 ILE 368 HG23 -0.01 0.00 -0.04 -0.04 0.93 0.84 1nncA1 ILE 368 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 1nncA1 ALA 369 H 0.03 -0.12 -0.06 -0.55 8.40 7.71 1nncA1 ALA 369 HA 0.04 0.24 0.91 -0.75 4.34 4.78 1nncA1 ALA 369 HB3 0.04 -0.01 0.02 -0.04 1.41 1.41 1nncA1 SER 370 H 0.08 0.01 0.01 -0.55 8.46 8.01 1nncA1 SER 370 HA 0.11 0.29 0.70 -0.75 4.49 4.84 1nncA1 SER 370 HB2 0.24 -0.05 0.07 -0.04 3.95 4.16 1nncA1 SER 370 HB3 0.14 0.07 -0.14 -0.04 3.93 3.96 1nncA1 ARG 371 H 0.19 0.17 0.04 -0.55 8.46 8.30 1nncA1 ARG 371 HA 0.18 0.19 0.49 -0.75 4.34 4.45 1nncA1 ARG 371 HB2 0.18 -0.03 0.18 -0.04 1.90 2.19 1nncA1 ARG 371 HB3 0.21 -0.01 -0.02 -0.04 1.80 1.93 1nncA1 ARG 371 HG2 0.17 0.10 -0.06 -0.04 1.67 1.83 1nncA1 ARG 371 HG3 0.13 -0.03 -0.04 -0.04 1.67 1.68 1nncA1 ARG 371 HD2 0.07 -0.02 0.06 -0.04 3.22 3.29 1nncA1 ARG 371 HD3 0.13 -0.07 0.08 -0.04 3.22 3.32 1nncA1 SER 372 H 0.15 0.58 0.12 -0.55 8.46 8.77 1nncA1 SER 372 HA 0.12 0.11 0.93 -0.75 4.49 4.89 1nncA1 SER 372 HB2 0.06 -0.04 -0.30 -0.04 3.95 3.63 1nncA1 SER 372 HB3 0.05 -0.08 -0.02 -0.04 3.93 3.84 1nncA1 GLY 373 H 0.02 0.71 0.17 -0.55 8.43 8.78 1nncA1 GLY 373 HA2 0.05 0.12 -0.11 -0.51 4.01 3.56 1nncA1 GLY 373 HA3 0.02 -0.09 0.40 -0.51 4.01 3.83 1nncA1 TYR 374 H 0.13 0.63 0.30 -0.55 8.29 8.80 1nncA1 TYR 374 HA 0.04 0.34 0.60 -0.75 4.56 4.79 1nncA1 TYR 374 HB2 0.10 0.06 -0.27 -0.04 3.06 2.90 1nncA1 TYR 374 HB3 0.11 -0.19 -0.02 -0.04 2.98 2.85 1nncA1 TYR 374 HD2 0.07 -0.04 -0.14 -0.04 7.15 6.99 1nncA1 TYR 374 HE2 -0.11 0.03 -0.13 -0.04 6.85 6.60 1nncA1 GLU 375 H -0.60 0.79 0.33 -0.55 8.60 8.58 1nncA1 GLU 375 HA 0.07 0.03 1.06 -0.75 4.29 4.69 1nncA1 GLU 375 HB2 0.02 0.03 -0.02 -0.04 2.09 2.07 1nncA1 GLU 375 HB3 -0.01 -0.10 -0.13 -0.04 1.99 1.71 1nncA1 GLU 375 HG2 -0.18 0.12 -0.14 -0.04 2.34 2.10 1nncA1 GLU 375 HG3 -0.14 0.03 -0.31 -0.04 2.34 1.88 1nncA1 MET 376 H 0.12 0.71 0.39 -0.55 8.47 9.14 1nncA1 MET 376 HA -0.05 0.34 0.98 -0.75 4.52 5.03 1nncA1 MET 376 HB2 0.21 -0.04 0.08 -0.04 2.15 2.36 1nncA1 MET 376 HB3 0.40 -0.00 -0.13 -0.04 2.03 2.25 1nncA1 MET 376 HG2 -0.20 -0.06 -0.25 -0.04 2.63 2.08 1nncA1 MET 376 HG3 -1.09 -0.04 -0.20 -0.04 2.56 1.19 1nncA1 MET 376 HE3 -0.38 -0.02 -0.37 -0.04 2.10 1.29 1nncA1 LEU 377 H 0.10 0.75 0.32 -0.55 8.37 9.00 1nncA1 LEU 377 HA -0.04 0.16 1.05 -0.75 4.35 4.76 1nncA1 LEU 377 HB2 -0.08 0.02 0.04 -0.04 1.64 1.58 1nncA1 LEU 377 HB3 -0.11 0.03 -0.01 -0.04 1.64 1.49 1nncA1 LEU 377 HG -0.03 -0.07 -0.49 -0.04 1.64 1.01 1nncA1 LEU 377 HD13 -0.08 0.02 -0.13 -0.04 0.93 0.71 1nncA1 LEU 377 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 1nncA1 LYS 378 H -0.68 0.60 0.25 -0.55 8.42 8.03 1nncA1 LYS 378 HA -1.15 0.23 0.81 -0.75 4.32 3.46 1nncA1 LYS 378 HB2 -2.30 0.00 0.00 -0.04 1.87 -0.47 1nncA1 LYS 378 HB3 -0.69 -0.17 0.24 -0.04 1.79 1.13 1nncA1 LYS 378 HG2 -0.40 -0.02 -0.09 -0.04 1.46 0.91 1nncA1 LYS 378 HG3 -0.81 0.07 0.01 -0.04 1.46 0.69 1nncA1 LYS 378 HD2 -0.14 0.05 -0.03 -0.04 1.69 1.53 1nncA1 LYS 378 HD3 -0.18 -0.05 -0.04 -0.04 1.68 1.36 1nncA1 LYS 378 HE2 -0.07 -0.00 0.04 -0.04 2.99 2.91 1nncA1 LYS 378 HE3 0.01 0.02 0.03 -0.04 2.99 3.00 1nncA1 VAL 379 H -0.24 0.52 0.15 -0.55 8.24 8.11 1nncA1 VAL 379 HA -0.14 0.26 0.73 -0.75 4.13 4.22 1nncA1 VAL 379 HB -0.08 -0.09 0.02 -0.04 2.12 1.93 1nncA1 VAL 379 HG13 -0.07 0.01 -0.35 -0.04 0.97 0.52 1nncA1 VAL 379 HG23 -0.12 0.01 -0.39 -0.04 0.95 0.41 1nncA1 PRO 380 HA -0.04 0.03 0.50 -0.51 4.44 4.43 1nncA1 PRO 380 HB2 -0.04 0.01 0.10 -0.04 2.28 2.32 1nncA1 PRO 380 HB3 -0.03 -0.07 0.15 -0.04 2.02 2.03 1nncA1 PRO 380 HG2 -0.06 0.04 0.09 -0.04 2.03 2.06 1nncA1 PRO 380 HG3 -0.09 0.14 0.12 -0.04 2.03 2.16 1nncA1 PRO 380 HD2 -0.09 0.22 0.16 -0.04 3.68 3.93 1nncA1 PRO 380 HD3 -0.16 0.17 -0.15 -0.04 3.65 3.46 1nncA1 ASN 381 H 0.01 0.64 0.22 -0.55 8.53 8.85 1nncA1 ASN 381 HA 0.02 -0.08 0.34 -0.75 4.76 4.28 1nncA1 ASN 381 HB2 -0.00 0.22 -0.09 -0.04 2.88 2.96 1nncA1 ASN 381 HB3 0.01 -0.10 0.15 -0.04 2.79 2.80 1nncA1 ASN 381 HD21 0.00 -0.01 -0.13 -0.04 7.03 6.85 1nncA1 ASN 381 HD22 -0.00 0.12 -0.24 -0.04 7.74 7.57 1nncA1 ALA 382 H -0.00 0.38 -0.12 -0.55 8.40 8.11 1nncA1 ALA 382 HA -0.02 0.14 0.24 -0.75 4.34 3.95 1nncA1 ALA 382 HB3 -0.02 0.04 0.00 -0.04 1.41 1.39 1nncA1 LEU 383 H 0.03 0.00 -0.28 -0.55 8.37 7.57 1nncA1 LEU 383 HA 0.03 0.06 0.47 -0.75 4.35 4.15 1nncA1 LEU 383 HB2 0.04 -0.01 0.02 -0.04 1.64 1.66 1nncA1 LEU 383 HB3 0.04 -0.09 0.00 -0.04 1.64 1.55 1nncA1 LEU 383 HG 0.03 0.05 -0.25 -0.04 1.64 1.43 1nncA1 LEU 383 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 1nncA1 LEU 383 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 1nncA1 THR 384 H 0.02 0.15 -0.20 -0.55 8.28 7.70 1nncA1 THR 384 HA 0.02 0.28 0.98 -0.75 4.39 4.91 1nncA1 THR 384 HB 0.01 0.01 0.06 -0.04 4.32 4.36 1nncA1 THR 384 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.05 1nncA1 ASP 385 H 0.00 0.57 0.04 -0.55 8.40 8.47 1nncA1 ASP 385 HA -0.00 0.11 0.78 -0.75 4.63 4.77 1nncA1 ASP 385 HB2 -0.00 -0.03 0.05 -0.04 2.71 2.68 1nncA1 ASP 385 HB3 -0.01 0.12 0.13 -0.04 2.70 2.90 1nncA1 ASP 386 H -0.00 0.20 0.05 -0.55 8.40 8.10 1nncA1 ASP 386 HA -0.01 0.31 -0.06 -0.75 4.63 4.11 1nncA1 ASP 386 HB2 -0.00 0.12 0.04 -0.04 2.71 2.82 1nncA1 ASP 386 HB3 0.00 -0.04 -0.08 -0.04 2.70 2.55 1nncA1 LYS 387 H -0.02 -0.05 -0.64 -0.55 8.42 7.16 1nncA1 LYS 387 HA -0.03 0.35 0.90 -0.75 4.32 4.78 1nncA1 LYS 387 HB2 -0.02 -0.09 -0.05 -0.04 1.87 1.67 1nncA1 LYS 387 HB3 -0.02 0.04 0.14 -0.04 1.79 1.91 1nncA1 LYS 387 HG2 -0.02 0.18 -0.01 -0.04 1.46 1.58 1nncA1 LYS 387 HG3 -0.01 -0.14 -0.30 -0.04 1.46 0.97 1nncA1 LYS 387 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.56 1nncA1 LYS 387 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.66 1nncA1 LYS 387 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.92 1nncA1 LYS 387 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 1nncA1 SER 388 H -0.03 0.21 -0.07 -0.55 8.46 8.03 1nncA1 SER 388 HA -0.04 -0.01 0.38 -0.75 4.49 4.07 1nncA1 SER 388 HB2 -0.04 0.06 -0.14 -0.04 3.95 3.79 1nncA1 SER 388 HB3 -0.03 -0.05 0.02 -0.04 3.93 3.84 1nncA1 LYS 389 H -0.05 0.14 0.21 -0.55 8.42 8.17 1nncA1 LYS 389 HA -0.06 0.16 0.77 -0.75 4.32 4.44 1nncA1 LYS 389 HB2 -0.04 -0.06 0.06 -0.04 1.87 1.78 1nncA1 LYS 389 HB3 -0.05 0.02 0.11 -0.04 1.79 1.83 1nncA1 LYS 389 HG2 -0.04 0.20 -0.33 -0.04 1.46 1.25 1nncA1 LYS 389 HG3 -0.04 -0.07 -0.03 -0.04 1.46 1.28 1nncA1 LYS 389 HD2 -0.06 -0.06 -0.00 -0.04 1.69 1.54 1nncA1 LYS 389 HD3 -0.06 0.10 -0.14 -0.04 1.68 1.54 1nncA1 LYS 389 HE2 -0.05 0.06 -0.04 -0.04 2.99 2.92 1nncA1 LYS 389 HE3 -0.04 -0.11 -0.03 -0.04 2.99 2.76 1nncA1 PRO 390 HA -0.13 0.28 0.50 -0.51 4.44 4.58 1nncA1 PRO 390 HB2 -0.07 -0.03 0.03 -0.04 2.28 2.18 1nncA1 PRO 390 HB3 -0.10 0.03 0.09 -0.04 2.02 1.99 1nncA1 PRO 390 HG2 -0.06 0.03 0.03 -0.04 2.03 1.99 1nncA1 PRO 390 HG3 -0.09 0.04 -0.01 -0.04 2.03 1.94 1nncA1 PRO 390 HD2 -0.06 0.09 0.16 -0.04 3.68 3.83 1nncA1 PRO 390 HD3 -0.07 0.15 0.19 -0.04 3.65 3.88 1nncA1 THR 391 H -0.18 0.59 0.48 -0.55 8.28 8.61 1nncA1 THR 391 HA -0.06 0.21 1.07 -0.75 4.39 4.85 1nncA1 THR 391 HB -0.06 -0.06 0.16 -0.04 4.32 4.32 1nncA1 THR 391 HG23 -0.07 0.02 0.02 -0.04 1.22 1.15 1nncA1 GLN 392 H -0.19 0.27 0.36 -0.55 8.47 8.36 1nncA1 GLN 392 HA 0.00 0.10 0.53 -0.75 4.36 4.23 1nncA1 GLN 392 HB2 -0.02 0.08 -0.22 -0.04 2.15 1.95 1nncA1 GLN 392 HB3 -0.24 -0.06 -0.03 -0.04 2.02 1.64 1nncA1 GLN 392 HG2 0.24 -0.04 0.16 -0.04 2.40 2.72 1nncA1 GLN 392 HG3 0.15 0.02 0.17 -0.04 2.39 2.68 1nncA1 GLN 392 HE21 0.52 0.55 0.15 -0.04 6.97 8.15 1nncA1 GLN 392 HE22 0.51 -0.05 0.05 -0.04 7.69 8.16 1nncA1 GLY 394 H 0.15 0.28 0.23 -0.55 8.43 8.55 1nncA1 GLY 394 HA2 0.20 0.16 0.71 -0.51 4.01 4.57 1nncA1 GLY 394 HA3 0.11 0.03 0.40 -0.51 4.01 4.03 1nncA1 GLN 395 H 0.32 0.71 0.30 -0.55 8.47 9.25 1nncA1 GLN 395 HA 0.27 0.07 0.54 -0.75 4.36 4.49 1nncA1 GLN 395 HB2 0.49 0.08 -0.09 -0.04 2.15 2.58 1nncA1 GLN 395 HB3 0.43 -0.07 0.03 -0.04 2.02 2.37 1nncA1 GLN 395 HG2 0.32 0.09 -0.22 -0.04 2.40 2.56 1nncA1 GLN 395 HG3 0.30 -0.02 0.10 -0.04 2.39 2.73 1nncA1 GLN 395 HE21 0.37 0.42 0.10 -0.04 6.97 7.82 1nncA1 GLN 395 HE22 0.39 0.02 -0.03 -0.04 7.69 8.02 1nncA1 THR 396 H 0.19 0.15 0.10 -0.55 8.28 8.17 1nncA1 THR 396 HA 0.13 0.11 0.84 -0.75 4.39 4.72 1nncA1 THR 396 HB 0.13 -0.01 0.04 -0.04 4.32 4.44 1nncA1 THR 396 HG23 0.09 -0.00 -0.26 -0.04 1.22 1.01 1nncA1 ILE 397 H 0.21 0.67 0.43 -0.55 8.25 9.01 1nncA1 ILE 397 HA 0.37 0.21 0.79 -0.75 4.18 4.80 1nncA1 ILE 397 HB 0.41 0.01 -0.08 -0.04 1.89 2.19 1nncA1 ILE 397 HG12 0.27 0.02 -0.15 -0.04 1.49 1.59 1nncA1 ILE 397 HG13 0.42 0.01 -0.23 -0.04 1.21 1.37 1nncA1 ILE 397 HG23 0.32 -0.01 -0.16 -0.04 0.93 1.05 1nncA1 ILE 397 HD13 0.29 0.01 -0.34 -0.04 0.88 0.80 1nncA1 VAL 398 H 0.22 0.56 0.32 -0.55 8.24 8.79 1nncA1 VAL 398 HA 0.11 0.02 0.73 -0.75 4.13 4.23 1nncA1 VAL 398 HB 0.20 -0.07 -0.12 -0.04 2.12 2.09 1nncA1 VAL 398 HG13 0.08 0.07 -0.19 -0.04 0.97 0.89 1nncA1 VAL 398 HG23 0.20 0.06 -0.24 -0.04 0.95 0.93 1nncA1 LEU 399 H 0.00 0.12 0.05 -0.55 8.37 8.00 1nncA1 LEU 399 HA 0.01 0.13 0.53 -0.75 4.35 4.27 1nncA1 LEU 399 HB2 -0.05 -0.01 0.05 -0.04 1.64 1.59 1nncA1 LEU 399 HB3 -0.04 -0.02 0.05 -0.04 1.64 1.59 1nncA1 LEU 399 HG -0.03 -0.02 -0.00 -0.04 1.64 1.54 1nncA1 LEU 399 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.86 1nncA1 LEU 399 HD23 0.02 0.02 -0.05 -0.04 0.89 0.84 1nncA1 ASN 400 H -0.03 0.19 0.17 -0.55 8.53 8.33 1nncA1 ASN 400 HA -0.05 0.10 0.21 -0.75 4.76 4.26 1nncA1 ASN 400 HB2 -0.03 0.02 0.12 -0.04 2.88 2.95 1nncA1 ASN 400 HB3 -0.06 0.01 -0.01 -0.04 2.79 2.70 1nncA1 ASN 400 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.90 1nncA1 ASN 400 HD22 -0.04 0.01 -0.06 -0.04 7.74 7.61 1nncA1 THR 401 H -0.11 -0.03 -0.58 -0.55 8.28 7.01 1nncA1 THR 401 HA -0.24 0.17 0.62 -0.75 4.39 4.18 1nncA1 THR 401 HB -0.15 0.02 0.09 -0.04 4.32 4.24 1nncA1 THR 401 HG23 -0.09 0.00 -0.04 -0.04 1.22 1.05 1nncA1 ASP 402 H -0.19 0.59 -0.20 -0.55 8.40 8.06 1nncA1 ASP 402 HA -0.39 0.15 0.97 -0.75 4.63 4.61 1nncA1 ASP 402 HB2 -0.06 0.04 0.07 -0.04 2.71 2.72 1nncA1 ASP 402 HB3 -0.03 0.04 0.05 -0.04 2.70 2.72 1nncA1 TRP 403 H -0.16 0.05 0.19 -0.55 7.97 7.51 1nncA1 TRP 403 HA 0.04 0.14 0.69 -0.75 4.62 4.73 1nncA1 TRP 403 HB2 0.03 -0.05 0.20 -0.04 3.23 3.37 1nncA1 TRP 403 HB3 0.03 0.19 0.23 -0.04 3.23 3.63 1nncA1 TRP 403 HD1 -0.01 -0.08 0.13 -0.04 7.22 7.22 1nncA1 TRP 403 HE1 -0.04 -0.05 0.01 -0.04 10.20 10.09 1nncA1 TRP 403 HE3 0.02 0.30 -0.03 -0.04 7.59 7.83 1nncA1 TRP 403 HZ2 -0.04 0.00 -0.06 -0.04 7.44 7.31 1nncA1 TRP 403 HZ3 0.00 -0.06 -0.16 -0.04 7.13 6.87 1nncA1 TRP 403 HH2 -0.02 0.01 -0.05 -0.04 7.19 7.08 1nncA1 SER 404 H 0.36 0.62 0.23 -0.55 8.46 9.12 1nncA1 SER 404 HA 0.18 0.10 0.78 -0.75 4.49 4.80 1nncA1 SER 404 HB2 0.20 0.01 0.09 -0.04 3.95 4.21 1nncA1 SER 404 HB3 0.22 -0.11 -0.24 -0.04 3.93 3.76 1nncA1 GLY 405 H 0.20 0.29 0.20 -0.55 8.43 8.58 1nncA1 GLY 405 HA2 0.20 -0.01 0.43 -0.51 4.01 4.11 1nncA1 GLY 405 HA3 0.15 -0.00 0.62 -0.51 4.01 4.26 1nncA1 TYR 406 H 0.29 0.02 0.22 -0.55 8.29 8.27 1nncA1 TYR 406 HA 0.10 0.28 0.58 -0.75 4.56 4.76 1nncA1 TYR 406 HB2 0.17 -0.13 0.19 -0.04 3.06 3.25 1nncA1 TYR 406 HB3 0.18 0.14 0.08 -0.04 2.98 3.33 1nncA1 TYR 406 HD2 0.12 0.03 0.10 -0.04 7.15 7.35 1nncA1 TYR 406 HE2 0.08 0.06 0.11 -0.04 6.85 7.07 1nncA1 SER 407 H 0.03 0.53 0.21 -0.55 8.46 8.69 1nncA1 SER 407 HA -0.50 0.15 0.67 -0.75 4.49 4.06 1nncA1 SER 407 HB2 -0.08 -0.01 0.16 -0.04 3.95 3.97 1nncA1 SER 407 HB3 -0.32 -0.00 0.08 -0.04 3.93 3.65 1nncA1 GLY 408 H -1.29 0.30 0.32 -0.55 8.43 7.21 1nncA1 GLY 408 HA2 -0.11 0.19 0.53 -0.51 4.01 4.11 1nncA1 GLY 408 HA3 -0.10 0.08 0.36 -0.51 4.01 3.84 1nncA1 SER 409 H -0.00 0.16 0.24 -0.55 8.46 8.31 1nncA1 SER 409 HA -0.14 0.23 1.05 -0.75 4.49 4.87 1nncA1 SER 409 HB2 0.04 -0.01 0.07 -0.04 3.95 4.01 1nncA1 SER 409 HB3 -0.19 -0.03 0.02 -0.04 3.93 3.68 1nncA1 PHE 410 H -0.01 0.53 0.29 -0.55 8.34 8.60 1nncA1 PHE 410 HA 0.13 0.13 0.50 -0.75 4.62 4.63 1nncA1 PHE 410 HB2 0.10 -0.04 0.17 -0.04 3.15 3.34 1nncA1 PHE 410 HB3 0.13 0.15 0.02 -0.04 3.06 3.33 1nncA1 PHE 410 HD2 0.06 -0.00 -0.32 -0.04 7.28 6.98 1nncA1 PHE 410 HE2 -0.15 0.04 -0.26 -0.04 7.38 6.97 1nncA1 PHE 410 HZ -0.41 -0.01 -0.17 -0.04 7.32 6.70 1nncA1 MET 411 H 0.06 0.30 0.26 -0.55 8.47 8.55 1nncA1 MET 411 HA -0.50 0.20 0.63 -0.75 4.52 4.09 1nncA1 MET 411 HB2 -1.12 -0.05 -0.01 -0.04 2.15 0.93 1nncA1 MET 411 HB3 -0.59 0.03 -0.03 -0.04 2.03 1.40 1nncA1 MET 411 HG2 -0.25 0.08 0.15 -0.04 2.63 2.57 1nncA1 MET 411 HG3 -0.02 -0.05 -0.27 -0.04 2.56 2.17 1nncA1 MET 411 HE3 0.17 -0.02 -0.02 -0.04 2.10 2.19 1nncA1 ASP 412 H -0.25 0.28 0.10 -0.55 8.40 7.98 1nncA1 ASP 412 HA 0.17 0.12 0.76 -0.75 4.63 4.92 1nncA1 ASP 412 HB2 0.10 0.04 0.07 -0.04 2.71 2.88 1nncA1 ASP 412 HB3 0.01 0.04 0.25 -0.04 2.70 2.95 1nncA1 TYR 12 H -0.25 0.32 0.03 -0.55 8.29 7.84 1nncA1 TYR 12 HA -0.52 0.09 0.42 -0.75 4.56 3.80 1nncA1 TYR 12 HB2 -1.85 0.01 0.01 -0.04 3.06 1.19 1nncA1 TYR 12 HB3 -0.92 0.02 0.08 -0.04 2.98 2.11 1nncA1 TYR 12 HD2 -0.85 0.01 0.07 -0.04 7.15 6.34 1nncA1 TYR 12 HE2 -0.21 0.14 0.12 -0.04 6.85 6.86 1nncA1 TRP 12 H 0.25 -0.05 -0.56 -0.55 7.97 7.06 1nncA1 TRP 12 HA 0.11 0.23 0.82 -0.75 4.62 5.03 1nncA1 TRP 12 HB2 0.04 0.01 -0.04 -0.04 3.23 3.21 1nncA1 TRP 12 HB3 0.04 0.10 0.17 -0.04 3.23 3.50 1nncA1 TRP 12 HD1 0.06 0.06 0.01 -0.04 7.22 7.32 1nncA1 TRP 12 HE1 0.10 0.01 -0.04 -0.04 10.20 10.24 1nncA1 TRP 12 HE3 0.09 0.01 -0.22 -0.04 7.59 7.43 1nncA1 TRP 12 HZ2 0.17 -0.06 -0.25 -0.04 7.44 7.26 1nncA1 TRP 12 HZ3 0.20 0.05 -0.03 -0.04 7.13 7.31 1nncA1 TRP 12 HH2 0.18 0.11 0.04 -0.04 7.19 7.47 1nncA1 ALA 413 H 0.10 0.27 -0.20 -0.55 8.40 8.03 1nncA1 ALA 413 HA 0.12 0.03 0.53 -0.75 4.34 4.27 1nncA1 ALA 413 HB3 0.06 -0.01 0.14 -0.04 1.41 1.56 1nncA1 GLU 414 H 0.06 0.02 0.17 -0.55 8.60 8.31 1nncA1 GLU 414 HA 0.05 0.14 0.54 -0.75 4.29 4.27 1nncA1 GLU 414 HB2 0.03 -0.04 0.08 -0.04 2.09 2.12 1nncA1 GLU 414 HB3 0.03 -0.05 0.11 -0.04 1.99 2.03 1nncA1 GLU 414 HG2 0.04 -0.02 0.05 -0.04 2.34 2.37 1nncA1 GLU 414 HG3 0.05 0.06 0.05 -0.04 2.34 2.45 1nncA1 GLY 415 H 0.01 0.10 0.13 -0.55 8.43 8.13 1nncA1 GLY 415 HA2 -0.01 -0.05 0.36 -0.51 4.01 3.80 1nncA1 GLY 415 HA3 -0.01 0.29 1.02 -0.51 4.01 4.80 1nncA1 GLU 416 H -0.03 0.10 0.17 -0.55 8.60 8.28 1nncA1 GLU 416 HA -0.05 0.15 0.58 -0.75 4.29 4.22 1nncA1 GLU 416 HB2 -0.03 -0.03 0.11 -0.04 2.09 2.10 1nncA1 GLU 416 HB3 -0.05 -0.00 0.05 -0.04 1.99 1.95 1nncA1 GLU 416 HG2 -0.04 0.03 0.11 -0.04 2.34 2.39 1nncA1 GLU 416 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.29 1nncA1 CYS 417 H -0.07 0.11 -0.09 -0.55 8.50 7.91 1nncA1 CYS 417 HA -0.22 0.17 0.79 -0.75 4.58 4.57 1nncA1 CYS 417 HB2 -0.09 0.07 -0.31 -0.04 2.97 2.61 1nncA1 CYS 417 HB3 -0.09 0.03 -0.30 -0.04 2.97 2.57 1nncA1 TYR 418 H -0.13 0.63 0.19 -0.55 8.29 8.42 1nncA1 TYR 418 HA -0.11 0.17 0.66 -0.75 4.56 4.52 1nncA1 TYR 418 HB2 -0.03 -0.03 -0.02 -0.04 3.06 2.94 1nncA1 TYR 418 HB3 -0.15 0.00 -0.12 -0.04 2.98 2.67 1nncA1 TYR 418 HD2 0.02 0.09 -0.05 -0.04 7.15 7.17 1nncA1 TYR 418 HE2 0.06 0.05 0.00 -0.04 6.85 6.92 1nncA1 ARG 419 H -0.05 0.22 0.14 -0.55 8.46 8.22 1nncA1 ARG 419 HA -0.18 0.03 0.66 -0.75 4.34 4.10 1nncA1 ARG 419 HB2 -0.09 0.03 0.08 -0.04 1.90 1.88 1nncA1 ARG 419 HB3 -0.13 -0.04 0.20 -0.04 1.80 1.79 1nncA1 ARG 419 HG2 -0.22 -0.01 -0.09 -0.04 1.67 1.31 1nncA1 ARG 419 HG3 -0.19 0.04 0.04 -0.04 1.67 1.53 1nncA1 ARG 419 HD2 -0.03 -0.07 0.02 -0.04 3.22 3.09 1nncA1 ARG 419 HD3 0.05 0.13 0.00 -0.04 3.22 3.36 1nncA1 ALA 420 H -0.35 0.14 0.19 -0.55 8.40 7.83 1nncA1 ALA 420 HA -0.40 0.08 0.54 -0.75 4.34 3.80 1nncA1 ALA 420 HB3 -1.03 0.02 0.10 -0.04 1.41 0.45 1nncA1 CYS 421 H -0.25 0.35 0.44 -0.55 8.50 8.49 1nncA1 CYS 421 HA -0.13 0.18 1.04 -0.75 4.58 4.91 1nncA1 CYS 421 HB2 -1.88 0.11 0.04 -0.04 2.97 1.20 1nncA1 CYS 421 HB3 -1.01 0.03 0.16 -0.04 2.97 2.10 1nncA1 PHE 422 H -0.41 0.62 0.44 -0.55 8.34 8.44 1nncA1 PHE 422 HA -0.22 0.18 0.74 -0.75 4.62 4.57 1nncA1 PHE 422 HB2 -1.33 0.12 0.13 -0.04 3.15 2.04 1nncA1 PHE 422 HB3 -0.74 0.03 -0.22 -0.04 3.06 2.10 1nncA1 PHE 422 HD2 -0.58 0.07 -0.36 -0.04 7.28 6.37 1nncA1 PHE 422 HE2 -0.99 -0.01 -0.27 -0.04 7.38 6.06 1nncA1 PHE 422 HZ -0.28 -0.01 -0.23 -0.04 7.32 6.75 1nncA1 TYR 423 H -0.39 0.46 0.38 -0.55 8.29 8.20 1nncA1 TYR 423 HA -0.14 0.21 1.09 -0.75 4.56 4.97 1nncA1 TYR 423 HB2 -0.15 0.03 0.00 -0.04 3.06 2.91 1nncA1 TYR 423 HB3 -0.07 -0.08 -0.11 -0.04 2.98 2.68 1nncA1 TYR 423 HD2 0.03 -0.02 -0.34 -0.04 7.15 6.78 1nncA1 TYR 423 HE2 0.09 0.01 -0.17 -0.04 6.85 6.74 1nncA1 VAL 424 H 0.05 0.64 0.36 -0.55 8.24 8.74 1nncA1 VAL 424 HA -0.16 0.31 0.98 -0.75 4.13 4.51 1nncA1 VAL 424 HB -0.02 -0.09 0.03 -0.04 2.12 2.00 1nncA1 VAL 424 HG13 -0.20 0.06 -0.11 -0.04 0.97 0.68 1nncA1 VAL 424 HG23 -0.18 -0.01 -0.23 -0.04 0.95 0.49 1nncA1 GLU 425 H 0.13 0.91 0.16 -0.55 8.60 9.26 1nncA1 GLU 425 HA 0.12 0.11 0.71 -0.75 4.29 4.47 1nncA1 GLU 425 HB2 0.24 0.06 0.05 -0.04 2.09 2.39 1nncA1 GLU 425 HB3 0.18 -0.07 0.17 -0.04 1.99 2.23 1nncA1 GLU 425 HG2 0.07 0.02 -0.32 -0.04 2.34 2.06 1nncA1 GLU 425 HG3 0.07 0.00 -0.04 -0.04 2.34 2.33 1nncA1 LEU 426 H 0.09 0.53 0.17 -0.55 8.37 8.61 1nncA1 LEU 426 HA 0.15 0.24 0.68 -0.75 4.35 4.66 1nncA1 LEU 426 HB2 0.11 -0.25 0.12 -0.04 1.64 1.58 1nncA1 LEU 426 HB3 0.15 0.02 0.04 -0.04 1.64 1.80 1nncA1 LEU 426 HG 0.09 0.07 -0.35 -0.04 1.64 1.42 1nncA1 LEU 426 HD13 0.12 -0.06 -0.26 -0.04 0.93 0.69 1nncA1 LEU 426 HD23 0.12 0.04 -0.11 -0.04 0.89 0.90 1nncA1 ILE 427 H 0.12 0.57 0.02 -0.55 8.25 8.41 1nncA1 ILE 427 HA 0.05 0.21 0.84 -0.75 4.18 4.52 1nncA1 ILE 427 HB -0.02 0.01 0.19 -0.04 1.89 2.03 1nncA1 ILE 427 HG12 -0.02 -0.00 0.05 -0.04 1.49 1.47 1nncA1 ILE 427 HG13 0.04 -0.06 0.01 -0.04 1.21 1.16 1nncA1 ILE 427 HG23 -0.08 0.03 -0.02 -0.04 0.93 0.81 1nncA1 ILE 427 HD13 -0.04 -0.01 0.16 -0.04 0.88 0.95 1nncA1 ARG 428 H 0.07 0.65 0.35 -0.55 8.46 8.99 1nncA1 ARG 428 HA -0.09 0.11 0.81 -0.75 4.34 4.42 1nncA1 ARG 428 HB2 0.29 -0.03 -0.08 -0.04 1.90 2.03 1nncA1 ARG 428 HB3 0.11 -0.05 0.00 -0.04 1.80 1.81 1nncA1 ARG 428 HG2 0.14 0.11 -0.28 -0.04 1.67 1.59 1nncA1 ARG 428 HG3 0.16 -0.12 -0.12 -0.04 1.67 1.55 1nncA1 ARG 428 HD2 0.21 0.38 -0.12 -0.04 3.22 3.65 1nncA1 ARG 428 HD3 0.20 -0.15 -0.07 -0.04 3.22 3.16 1nncA1 GLY 429 H -0.34 0.03 0.16 -0.55 8.43 7.73 1nncA1 GLY 429 HA2 -0.78 0.03 0.38 -0.51 4.01 3.14 1nncA1 GLY 429 HA3 -0.56 0.24 0.84 -0.51 4.01 4.02 1nncA1 ARG 430 H -0.33 0.61 0.22 -0.55 8.46 8.41 1nncA1 ARG 430 HA -0.32 -0.06 0.14 -0.75 4.34 3.35 1nncA1 ARG 430 HB2 -0.19 -0.01 -0.09 -0.04 1.90 1.58 1nncA1 ARG 430 HB3 -0.21 -0.02 -0.01 -0.04 1.80 1.52 1nncA1 ARG 430 HG2 -0.36 -0.05 -0.18 -0.04 1.67 1.04 1nncA1 ARG 430 HG3 -0.39 0.11 -0.08 -0.04 1.67 1.27 1nncA1 ARG 430 HD2 -0.19 -0.04 -0.05 -0.04 3.22 2.90 1nncA1 ARG 430 HD3 -0.25 -0.06 -0.01 -0.04 3.22 2.86 1nncA1 PRO 431 HA -0.22 0.04 0.29 -0.51 4.44 4.04 1nncA1 PRO 431 HB2 -0.14 0.03 0.01 -0.04 2.28 2.13 1nncA1 PRO 431 HB3 -0.13 0.04 0.06 -0.04 2.02 1.94 1nncA1 PRO 431 HG2 -0.19 -0.01 0.07 -0.04 2.03 1.86 1nncA1 PRO 431 HG3 -0.11 0.07 0.08 -0.04 2.03 2.02 1nncA1 PRO 431 HD2 -0.20 0.09 0.32 -0.04 3.68 3.85 1nncA1 PRO 431 HD3 -0.14 0.15 0.17 -0.04 3.65 3.78 1nncA1 LYS 432 H -0.43 0.23 0.01 -0.55 8.42 7.67 1nncA1 LYS 432 HA -0.28 0.08 0.38 -0.75 4.32 3.75 1nncA1 LYS 432 HB2 -1.26 0.05 0.08 -0.04 1.87 0.70 1nncA1 LYS 432 HB3 -1.02 -0.04 -0.02 -0.04 1.79 0.67 1nncA1 LYS 432 HG2 -0.56 0.03 0.04 -0.04 1.46 0.94 1nncA1 LYS 432 HG3 -1.32 -0.00 -0.00 -0.04 1.46 0.09 1nncA1 LYS 432 HD2 -0.11 -0.01 0.01 -0.04 1.69 1.54 1nncA1 LYS 432 HD3 -0.20 -0.00 -0.09 -0.04 1.68 1.35 1nncA1 LYS 432 HE2 -0.05 0.03 -0.00 -0.04 2.99 2.93 1nncA1 LYS 432 HE3 0.17 -0.05 -0.03 -0.04 2.99 3.03 1nncA1 GLU 433 H -0.46 0.69 -0.09 -0.55 8.60 8.20 1nncA1 GLU 433 HA -0.19 0.12 0.82 -0.75 4.29 4.29 1nncA1 GLU 433 HB2 -0.38 -0.08 0.27 -0.04 2.09 1.85 1nncA1 GLU 433 HB3 -0.23 -0.07 0.12 -0.04 1.99 1.77 1nncA1 GLU 433 HG2 0.03 0.05 -0.02 -0.04 2.34 2.37 1nncA1 GLU 433 HG3 -0.47 0.04 -0.06 -0.04 2.34 1.81 1nncA1 ASP 434 H -0.23 0.29 -0.13 -0.55 8.40 7.78 1nncA1 ASP 434 HA -0.41 0.25 0.52 -0.75 4.63 4.23 1nncA1 ASP 434 HB2 -0.36 0.00 0.14 -0.04 2.71 2.45 1nncA1 ASP 434 HB3 -0.28 0.11 -0.01 -0.04 2.70 2.48 1nncA1 LYS 435 H -0.27 -0.00 -0.41 -0.55 8.42 7.19 1nncA1 LYS 435 HA -0.25 0.12 0.51 -0.75 4.32 3.94 1nncA1 LYS 435 HB2 -0.16 -0.08 -0.03 -0.04 1.87 1.56 1nncA1 LYS 435 HB3 -0.11 0.03 -0.06 -0.04 1.79 1.61 1nncA1 LYS 435 HG2 -0.10 0.05 0.01 -0.04 1.46 1.38 1nncA1 LYS 435 HG3 -0.12 -0.04 -0.04 -0.04 1.46 1.23 1nncA1 LYS 435 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.60 1nncA1 LYS 435 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 1nncA1 LYS 435 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 1nncA1 LYS 435 HE3 -0.06 -0.02 -0.09 -0.04 2.99 2.78 1nncA1 VAL 436 H -0.49 0.15 -0.20 -0.55 8.24 7.15 1nncA1 VAL 436 HA -0.25 0.23 0.79 -0.75 4.13 4.14 1nncA1 VAL 436 HB -1.31 -0.10 0.09 -0.04 2.12 0.76 1nncA1 VAL 436 HG13 -0.30 0.01 -0.10 -0.04 0.97 0.54 1nncA1 VAL 436 HG23 -1.31 0.02 -0.01 -0.04 0.95 -0.39 1nncA1 TRP 437 H 0.05 0.16 0.12 -0.55 7.97 7.75 1nncA1 TRP 437 HA -0.14 0.23 0.75 -0.75 4.62 4.71 1nncA1 TRP 437 HB2 0.04 0.03 0.07 -0.04 3.23 3.33 1nncA1 TRP 437 HB3 0.00 -0.11 0.18 -0.04 3.23 3.27 1nncA1 TRP 437 HD1 -0.01 0.02 0.00 -0.04 7.22 7.20 1nncA1 TRP 437 HE1 -0.02 0.02 -0.03 -0.04 10.20 10.13 1nncA1 TRP 437 HE3 -0.04 -0.06 0.06 -0.04 7.59 7.51 1nncA1 TRP 437 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.35 1nncA1 TRP 437 HZ3 -0.03 -0.02 0.01 -0.04 7.13 7.05 1nncA1 TRP 437 HH2 -0.02 -0.02 -0.00 -0.04 7.19 7.10 1nncA1 TRP 438 H -0.57 0.01 -0.11 -0.55 7.97 6.75 1nncA1 TRP 438 HA 0.02 0.20 0.97 -0.75 4.62 5.05 1nncA1 TRP 438 HB2 -0.03 0.01 0.06 -0.04 3.23 3.24 1nncA1 TRP 438 HB3 0.04 0.11 -0.08 -0.04 3.23 3.25 1nncA1 TRP 438 HD1 0.08 0.02 -0.03 -0.04 7.22 7.25 1nncA1 TRP 438 HE1 0.02 0.09 -0.01 -0.04 10.20 10.26 1nncA1 TRP 438 HE3 -0.13 0.06 -0.57 -0.04 7.59 6.91 1nncA1 TRP 438 HZ2 -1.46 0.02 -0.09 -0.04 7.44 5.87 1nncA1 TRP 438 HZ3 -0.19 -0.02 -0.34 -0.04 7.13 6.54 1nncA1 TRP 438 HH2 -0.54 -0.08 -0.17 -0.04 7.19 6.35 1nncA1 THR 439 H 0.32 0.35 0.11 -0.55 8.28 8.51 1nncA1 THR 439 HA 0.12 0.15 0.90 -0.75 4.39 4.80 1nncA1 THR 439 HB 0.04 0.12 -0.14 -0.04 4.32 4.30 1nncA1 THR 439 HG23 -0.03 0.02 -0.02 -0.04 1.22 1.14 1nncA1 SER 440 H 0.30 0.54 0.32 -0.55 8.46 9.08 1nncA1 SER 440 HA 0.03 0.53 0.77 -0.75 4.49 5.06 1nncA1 SER 440 HB2 -0.14 0.01 -0.15 -0.04 3.95 3.63 1nncA1 SER 440 HB3 -0.12 -0.07 0.03 -0.04 3.93 3.72 1nncA1 ASN 441 H -0.02 0.24 0.23 -0.55 8.53 8.44 1nncA1 ASN 441 HA 0.07 0.23 0.65 -0.75 4.76 4.95 1nncA1 ASN 441 HB2 0.06 -0.05 -0.13 -0.04 2.88 2.72 1nncA1 ASN 441 HB3 0.03 0.09 -0.29 -0.04 2.79 2.58 1nncA1 ASN 441 HD21 0.06 -0.05 -0.31 -0.04 7.03 6.69 1nncA1 ASN 441 HD22 0.05 0.36 -0.20 -0.04 7.74 7.91 1nncA1 SER 442 H 0.08 0.47 0.31 -0.55 8.46 8.77 1nncA1 SER 442 HA 0.07 0.14 0.78 -0.75 4.49 4.73 1nncA1 SER 442 HB2 0.09 -0.25 0.26 -0.04 3.95 4.01 1nncA1 SER 442 HB3 0.07 -0.15 0.03 -0.04 3.93 3.84 1nncA1 ILE 443 H 0.08 0.02 0.25 -0.55 8.25 8.05 1nncA1 ILE 443 HA 0.01 0.41 1.14 -0.75 4.18 4.98 1nncA1 ILE 443 HB -0.32 -0.13 -0.02 -0.04 1.89 1.38 1nncA1 ILE 443 HG12 -0.13 0.12 -0.22 -0.04 1.49 1.21 1nncA1 ILE 443 HG13 0.00 -0.16 -0.44 -0.04 1.21 0.57 1nncA1 ILE 443 HG23 -0.44 0.02 -0.25 -0.04 0.93 0.22 1nncA1 ILE 443 HD13 -0.47 0.02 -0.12 -0.04 0.88 0.27 1nncA1 VAL 444 H 0.01 0.59 0.35 -0.55 8.24 8.64 1nncA1 VAL 444 HA -0.02 0.20 0.95 -0.75 4.13 4.51 1nncA1 VAL 444 HB 0.07 0.02 0.01 -0.04 2.12 2.18 1nncA1 VAL 444 HG13 0.04 0.03 -0.02 -0.04 0.97 0.98 1nncA1 VAL 444 HG23 -0.21 0.01 0.02 -0.04 0.95 0.73 1nncA1 SER 445 H -0.08 0.66 0.43 -0.55 8.46 8.93 1nncA1 SER 445 HA -0.21 0.23 0.96 -0.75 4.49 4.72 1nncA1 SER 445 HB2 0.26 0.18 0.14 -0.04 3.95 4.49 1nncA1 SER 445 HB3 0.10 -0.05 -0.08 -0.04 3.93 3.85 1nncA1 MET 446 H -0.72 0.60 0.36 -0.55 8.47 8.17 1nncA1 MET 446 HA -0.21 0.11 1.00 -0.75 4.52 4.67 1nncA1 MET 446 HB2 -0.57 -0.03 -0.21 -0.04 2.15 1.29 1nncA1 MET 446 HB3 -0.09 0.11 -0.10 -0.04 2.03 1.91 1nncA1 MET 446 HG2 -0.61 -0.14 -0.40 -0.04 2.63 1.44 1nncA1 MET 446 HG3 -0.37 0.01 -0.22 -0.04 2.56 1.93 1nncA1 MET 446 HE3 0.26 -0.01 -0.40 -0.04 2.10 1.91 1nncA1 CYS 447 H -0.46 0.58 0.31 -0.55 8.50 8.37 1nncA1 CYS 447 HA -0.15 0.24 1.08 -0.75 4.58 4.99 1nncA1 CYS 447 HB2 -0.47 -0.01 0.01 -0.04 2.97 2.46 1nncA1 CYS 447 HB3 -0.28 0.04 0.06 -0.04 2.97 2.75 1nncA1 SER 448 H -0.34 0.51 0.25 -0.55 8.46 8.34 1nncA1 SER 448 HA -0.94 0.19 0.76 -0.75 4.49 3.75 1nncA1 SER 448 HB2 -1.01 0.02 0.14 -0.04 3.95 3.06 1nncA1 SER 448 HB3 -1.53 0.00 0.10 -0.04 3.93 2.46 1nncA1 SER 449 H -0.56 0.65 0.38 -0.55 8.46 8.38 1nncA1 SER 449 HA -0.11 0.14 0.79 -0.75 4.49 4.55 1nncA1 SER 449 HB2 0.10 0.07 -0.10 -0.04 3.95 3.97 1nncA1 SER 449 HB3 -0.13 0.04 -0.12 -0.04 3.93 3.68 1nncA1 THR 450 H -0.14 0.14 0.15 -0.55 8.28 7.88 1nncA1 THR 450 HA -0.25 0.21 0.75 -0.75 4.39 4.34 1nncA1 THR 450 HB -0.11 0.00 0.14 -0.04 4.32 4.30 1nncA1 THR 450 HG23 -0.13 0.05 0.04 -0.04 1.22 1.14 1nncA1 GLU 451 H -0.14 -0.07 -0.18 -0.55 8.60 7.66 1nncA1 GLU 451 HA -0.04 0.16 0.55 -0.75 4.29 4.20 1nncA1 GLU 451 HB2 -0.03 -0.03 -0.11 -0.04 2.09 1.88 1nncA1 GLU 451 HB3 0.03 0.03 -0.05 -0.04 1.99 1.96 1nncA1 GLU 451 HG2 -0.04 -0.10 -0.02 -0.04 2.34 2.13 1nncA1 GLU 451 HG3 -0.01 0.04 -0.03 -0.04 2.34 2.30 1nncA1 PHE 452 H 0.24 0.16 -0.03 -0.55 8.34 8.16 1nncA1 PHE 452 HA 0.04 0.26 0.62 -0.75 4.62 4.78 1nncA1 PHE 452 HB2 0.04 -0.07 0.18 -0.04 3.15 3.25 1nncA1 PHE 452 HB3 0.06 0.06 0.08 -0.04 3.06 3.22 1nncA1 PHE 452 HD2 0.06 0.00 0.02 -0.04 7.28 7.33 1nncA1 PHE 452 HE2 0.06 -0.00 0.01 -0.04 7.38 7.41 1nncA1 PHE 452 HZ 0.04 -0.03 -0.02 -0.04 7.32 7.28 1nncA1 LEU 453 H 0.06 0.17 -0.25 -0.55 8.37 7.80 1nncA1 LEU 453 HA 0.10 0.03 0.52 -0.75 4.35 4.26 1nncA1 LEU 453 HB2 0.12 0.07 -0.06 -0.04 1.64 1.74 1nncA1 LEU 453 HB3 0.12 0.06 0.04 -0.04 1.64 1.81 1nncA1 LEU 453 HG 0.02 -0.05 -0.25 -0.04 1.64 1.32 1nncA1 LEU 453 HD13 0.09 0.01 -0.13 -0.04 0.93 0.86 1nncA1 LEU 453 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.75 1nncA1 GLY 454 H 0.09 0.03 0.16 -0.55 8.43 8.17 1nncA1 GLY 454 HA2 0.11 0.07 0.51 -0.51 4.01 4.19 1nncA1 GLY 454 HA3 0.07 0.01 0.34 -0.51 4.01 3.92 1nncA1 GLN 455 H 0.14 0.09 0.21 -0.55 8.47 8.35 1nncA1 GLN 455 HA 0.28 0.24 0.98 -0.75 4.36 5.11 1nncA1 GLN 455 HB2 0.26 0.17 0.12 -0.04 2.15 2.66 1nncA1 GLN 455 HB3 0.24 0.03 0.08 -0.04 2.02 2.33 1nncA1 GLN 455 HG2 0.15 -0.05 0.15 -0.04 2.40 2.60 1nncA1 GLN 455 HG3 0.17 -0.01 -0.15 -0.04 2.39 2.36 1nncA1 GLN 455 HE21 0.11 -0.02 -0.00 -0.04 6.97 7.03 1nncA1 GLN 455 HE22 0.11 -0.00 0.01 -0.04 7.69 7.77 1nncA1 TRP 456 H 0.42 0.36 0.26 -0.55 7.97 8.46 1nncA1 TRP 456 HA -0.09 0.09 0.71 -0.75 4.62 4.58 1nncA1 TRP 456 HB2 -0.06 -0.02 -0.14 -0.04 3.23 2.97 1nncA1 TRP 456 HB3 -0.54 0.03 -0.06 -0.04 3.23 2.61 1nncA1 TRP 456 HD1 -0.15 -0.03 0.18 -0.04 7.22 7.19 1nncA1 TRP 456 HE1 -0.13 -0.04 0.05 -0.04 10.20 10.04 1nncA1 TRP 456 HE3 -0.68 -0.02 -0.04 -0.04 7.59 6.82 1nncA1 TRP 456 HZ2 -0.11 -0.03 0.02 -0.04 7.44 7.28 1nncA1 TRP 456 HZ3 -0.07 -0.01 -0.02 -0.04 7.13 6.99 1nncA1 TRP 456 HH2 -0.07 -0.02 -0.00 -0.04 7.19 7.06 1nncA1 ASP 457 H -0.34 0.11 0.15 -0.55 8.40 7.76 1nncA1 ASP 457 HA -0.00 0.38 0.79 -0.75 4.63 5.04 1nncA1 ASP 457 HB2 -0.06 -0.18 -0.04 -0.04 2.71 2.39 1nncA1 ASP 457 HB3 -0.02 -0.01 -0.12 -0.04 2.70 2.51 1nncA1 TRP 458 H 0.15 0.63 0.28 -0.55 7.97 8.48 1nncA1 TRP 458 HA -0.20 0.18 0.89 -0.75 4.62 4.74 1nncA1 TRP 458 HB2 0.03 0.03 0.16 -0.04 3.23 3.40 1nncA1 TRP 458 HB3 -0.01 -0.02 0.06 -0.04 3.23 3.22 1nncA1 TRP 458 HD1 0.11 0.14 -0.00 -0.04 7.22 7.42 1nncA1 TRP 458 HE1 0.24 -0.01 -0.08 -0.04 10.20 10.31 1nncA1 TRP 458 HE3 -0.05 0.03 -0.03 -0.04 7.59 7.50 1nncA1 TRP 458 HZ2 0.38 -0.03 -0.04 -0.04 7.44 7.71 1nncA1 TRP 458 HZ3 0.09 -0.00 -0.04 -0.04 7.13 7.14 1nncA1 TRP 458 HH2 0.38 -0.01 -0.04 -0.04 7.19 7.48 1nncA1 PRO 459 HA 0.07 0.16 0.58 -0.51 4.44 4.73 1nncA1 PRO 459 HB2 -0.00 -0.10 0.06 -0.04 2.28 2.19 1nncA1 PRO 459 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.00 1nncA1 PRO 459 HG2 -0.09 0.03 -0.09 -0.04 2.03 1.84 1nncA1 PRO 459 HG3 -0.14 0.04 -0.01 -0.04 2.03 1.87 1nncA1 PRO 459 HD2 -0.24 0.16 0.14 -0.04 3.68 3.70 1nncA1 PRO 459 HD3 -0.30 0.14 -0.23 -0.04 3.65 3.22 1nncA1 ASP 460 H 0.09 0.14 0.16 -0.55 8.40 8.24 1nncA1 ASP 460 HA 0.11 0.07 0.36 -0.75 4.63 4.42 1nncA1 ASP 460 HB2 0.13 0.14 0.07 -0.04 2.71 3.01 1nncA1 ASP 460 HB3 0.13 -0.02 0.14 -0.04 2.70 2.91 1nncA1 GLY 461 H 0.07 0.07 -0.05 -0.55 8.43 7.97 1nncA1 GLY 461 HA2 0.03 0.03 0.20 -0.51 4.01 3.77 1nncA1 GLY 461 HA3 0.06 0.21 0.45 -0.51 4.01 4.22 1nncA1 ALA 462 H 0.12 -0.01 -0.27 -0.55 8.40 7.71 1nncA1 ALA 462 HA 0.19 0.19 0.64 -0.75 4.34 4.60 1nncA1 ALA 462 HB3 0.27 -0.00 -0.22 -0.04 1.41 1.42 1nncA1 LYS 463 H 0.16 0.27 0.07 -0.55 8.42 8.36 1nncA1 LYS 463 HA -0.02 0.13 0.77 -0.75 4.32 4.45 1nncA1 LYS 463 HB2 -0.77 0.03 0.18 -0.04 1.87 1.26 1nncA1 LYS 463 HB3 -0.43 -0.04 0.07 -0.04 1.79 1.35 1nncA1 LYS 463 HG2 -0.08 0.04 -0.11 -0.04 1.46 1.26 1nncA1 LYS 463 HG3 -0.07 0.08 -0.04 -0.04 1.46 1.40 1nncA1 LYS 463 HD2 -0.22 0.03 0.00 -0.04 1.69 1.47 1nncA1 LYS 463 HD3 -0.28 -0.03 0.00 -0.04 1.68 1.33 1nncA1 LYS 463 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.85 1nncA1 LYS 463 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 1nncA1 ILE 464 H 0.06 0.25 0.03 -0.55 8.25 8.05 1nncA1 ILE 464 HA 0.29 0.12 0.32 -0.75 4.18 4.15 1nncA1 ILE 464 HB 0.02 0.01 0.12 -0.04 1.89 2.00 1nncA1 ILE 464 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.38 1nncA1 ILE 464 HG13 -0.08 0.01 0.04 -0.04 1.21 1.14 1nncA1 ILE 464 HG23 -0.05 0.01 -0.20 -0.04 0.93 0.66 1nncA1 ILE 464 HD13 -0.43 0.01 -0.01 -0.04 0.88 0.41 1nncA1 GLU 465 H -0.01 0.08 -0.28 -0.55 8.60 7.84 1nncA1 GLU 465 HA 0.07 0.09 0.29 -0.75 4.29 3.99 1nncA1 GLU 465 HB2 -0.05 -0.05 0.05 -0.04 2.09 2.00 1nncA1 GLU 465 HB3 0.00 0.07 -0.09 -0.04 1.99 1.93 1nncA1 GLU 465 HG2 0.04 0.03 0.07 -0.04 2.34 2.44 1nncA1 GLU 465 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1nncA1 TYR 466 H 0.13 0.38 -0.46 -0.55 8.29 7.79 1nncA1 TYR 466 HA 0.02 0.06 0.44 -0.75 4.56 4.32 1nncA1 TYR 466 HB2 0.03 0.18 0.09 -0.04 3.06 3.31 1nncA1 TYR 466 HB3 -0.15 0.03 0.10 -0.04 2.98 2.91 1nncA1 TYR 466 HD2 0.02 0.01 -0.03 -0.04 7.15 7.11 1nncA1 TYR 466 HE2 0.02 0.01 -0.00 -0.04 6.85 6.84 1nncA1 PHE 467 H 0.45 0.54 -0.42 -0.55 8.34 8.35 1nncA1 PHE 467 HA 0.18 0.23 0.87 -0.75 4.62 5.15 1nncA1 PHE 467 HB2 0.25 0.08 0.05 -0.04 3.15 3.49 1nncA1 PHE 467 HB3 0.40 -0.01 0.13 -0.04 3.06 3.53 1nncA1 PHE 467 HD2 0.26 0.03 -0.06 -0.04 7.28 7.47 1nncA1 PHE 467 HE2 0.05 -0.05 -0.19 -0.04 7.38 7.15 1nncA1 PHE 467 HZ 0.05 0.24 -0.10 -0.04 7.32 7.46 1nncA1 LEU 468 H 0.19 0.31 -0.33 -0.55 8.37 8.00 1nncA1 LEU 468 HA 0.15 0.21 0.60 -0.75 4.35 4.55 1nncA1 LEU 468 HB2 0.09 0.04 0.09 -0.04 1.64 1.83 1nncA1 LEU 468 HB3 0.08 0.00 0.06 -0.04 1.64 1.73 1nncA1 LEU 468 HG 0.13 0.03 -0.01 -0.04 1.64 1.74 1nncA1 LEU 468 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.89 1nncA1 LEU 468 HD23 0.05 0.01 -0.28 -0.04 0.89 0.63