============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TRP 4 1.040 -8.710 24.660 -6.610 -99.200 -91.000 TRP6 4 1.020 -7.009 25.623 -7.894 -99.200 -91.000 TYR 6 0.840 -13.047 26.690 -1.296 -99.200 -91.000 PHE 16 1.000 -7.396 45.108 12.613 -99.200 -91.000 HIS 25 0.900 13.636 54.193 1.181 -99.200 -91.000 PHE 27 1.000 17.890 49.131 7.953 -99.200 -91.000 PHE 43 1.000 -0.030 44.197 -3.992 -99.200 -91.000 HIS 53 0.900 6.405 44.999 2.063 -99.200 -91.000 PHE 54 1.000 3.224 40.437 -4.419 -99.200 -91.000 HIS 58 0.900 8.980 55.715 -9.503 -99.200 -91.000 TYR 59 0.840 14.748 47.827 -12.972 -99.200 -91.000 TYR 66 0.840 20.069 56.014 -12.659 -99.200 -91.000 TYR 67 0.840 18.025 59.901 -4.801 -99.200 -91.000 HIS 79 0.900 10.451 46.266 -14.539 -99.200 -91.000 PHE 96 1.000 13.787 44.383 -9.819 -99.200 -91.000 HIS 97 0.900 7.170 38.742 -8.715 -99.200 -91.000 TRP 101 1.040 2.272 52.229 -16.396 -99.200 -91.000 TRP6 101 1.020 -0.096 52.300 -16.414 -99.200 -91.000 HIS 107 0.900 -0.480 30.622 -3.015 -99.200 -91.000 TRP 112 1.040 2.812 33.387 -4.662 -99.200 -91.000 TRP6 112 1.020 1.776 34.981 -3.307 -99.200 -91.000 TYR 114 0.840 3.743 36.644 -9.065 -99.200 -91.000 TYR 130 0.840 -1.592 29.869 -11.896 -99.200 -91.000 TYR 134 0.840 5.805 37.313 -18.286 -99.200 -91.000 TYR 138 0.840 -10.307 43.071 -20.060 -99.200 -91.000 HIS 139 0.900 -6.717 43.676 -26.281 -99.200 -91.000 TYR 141 0.840 -12.838 49.091 -19.434 -99.200 -91.000 TYR 161 0.840 -14.486 36.047 -8.601 -99.200 -91.000 PHE 177 1.000 -14.777 43.894 -9.068 -99.200 -91.000 PHE 190 1.000 -18.797 44.303 -19.260 -99.200 -91.000 HIS 197 0.900 -13.518 58.065 -10.764 -99.200 -91.000 PHE 205 1.000 -12.992 35.523 -1.161 -99.200 -91.000 TYR 220 0.840 -18.308 62.017 -11.081 -99.200 -91.000 PHE 226 1.000 -18.987 47.833 1.119 -99.200 -91.000 TYR 246 0.840 -19.195 62.081 4.925 -99.200 -91.000 PHE 276 1.000 -14.118 46.314 3.225 -99.200 -91.000 HIS 278 0.900 -14.807 41.830 4.153 -99.200 -91.000 TRP 288 1.040 -12.104 45.012 12.161 -99.200 -91.000 TRP6 288 1.020 -11.468 46.039 14.184 -99.200 -91.000 TYR 289 0.840 -15.294 50.080 6.567 -99.200 -91.000 TYR 304 0.840 -12.795 56.036 12.229 -99.200 -91.000 TYR 307 0.840 -17.772 43.980 15.363 -99.200 -91.000 TRP 312 1.040 -23.993 49.132 -1.150 -99.200 -91.000 TRP6 312 1.020 -24.991 47.567 -2.553 -99.200 -91.000 HIS 320 0.900 -10.558 56.758 16.853 -99.200 -91.000 TRP 332 1.040 1.418 59.801 1.622 -99.200 -91.000 TRP6 332 1.020 1.906 60.594 -0.543 -99.200 -91.000 TYR 333 0.840 -2.550 54.852 -2.985 -99.200 -91.000 PHE 335 1.000 -1.261 47.188 2.243 -99.200 -91.000 PHE 337 1.000 -1.555 42.055 5.408 -99.200 -91.000 HIS 355 0.900 10.112 57.365 4.197 -99.200 -91.000 TRP 362 1.040 15.528 60.013 -0.777 -99.200 -91.000 TRP6 362 1.020 14.060 58.887 0.687 -99.200 -91.000 HIS 363 0.900 6.965 60.627 -3.561 -99.200 -91.000 TYR 370 0.840 -0.993 49.582 13.848 -99.200 -91.000 TRP 380 1.040 3.472 52.934 21.873 -99.200 -91.000 TRP6 380 1.020 5.667 52.123 21.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nscA1 GLU 76 HA -0.07 -0.06 0.13 -0.75 4.29 3.53 1nscA1 GLU 76 HB2 -0.11 -0.01 0.08 -0.04 2.09 2.01 1nscA1 GLU 76 HB3 -0.08 -0.06 0.05 -0.04 1.99 1.85 1nscA1 GLU 76 HG2 -0.28 0.13 -0.13 -0.04 2.34 2.02 1nscA1 GLU 76 HG3 -0.15 -0.06 -0.02 -0.04 2.34 2.07 1nscA1 PRO 77 HA -0.08 -0.02 0.33 -0.51 4.44 4.16 1nscA1 PRO 77 HB2 -0.11 0.12 -0.04 -0.04 2.28 2.21 1nscA1 PRO 77 HB3 -0.05 -0.01 0.15 -0.04 2.02 2.07 1nscA1 PRO 77 HG2 -0.05 0.04 0.14 -0.04 2.03 2.12 1nscA1 PRO 77 HG3 -0.05 -0.01 0.08 -0.04 2.03 2.01 1nscA1 PRO 77 HD2 -0.16 0.05 0.13 -0.04 3.68 3.65 1nscA1 PRO 77 HD3 -0.09 0.05 0.18 -0.04 3.65 3.76 1nscA1 GLU 78 H -0.06 0.05 0.16 -0.55 8.60 8.20 1nscA1 GLU 78 HA -0.15 0.11 0.63 -0.75 4.29 4.11 1nscA1 GLU 78 HB2 0.01 -0.05 0.14 -0.04 2.09 2.15 1nscA1 GLU 78 HB3 0.07 0.13 0.04 -0.04 1.99 2.20 1nscA1 GLU 78 HG2 -0.04 0.05 0.06 -0.04 2.34 2.38 1nscA1 GLU 78 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 1nscA1 TRP 79 H 0.05 0.09 0.15 -0.55 7.97 7.71 1nscA1 TRP 79 HE1 -0.00 0.00 -0.02 -0.04 10.20 10.13 1nscA1 TRP 79 HA -0.05 0.11 0.65 -0.75 4.62 4.58 1nscA1 TRP 79 HB2 -0.01 -0.01 0.11 -0.04 3.23 3.27 1nscA1 TRP 79 HB3 -0.19 -0.09 0.10 -0.04 3.23 3.02 1nscA1 TRP 79 HD1 0.04 -0.02 0.01 -0.04 7.22 7.21 1nscA1 TRP 79 HE3 -0.07 0.20 0.00 -0.04 7.59 7.68 1nscA1 TRP 79 HZ2 -0.02 0.02 -0.02 -0.04 7.44 7.37 1nscA1 TRP 79 HZ3 -0.00 -0.17 -0.02 -0.04 7.13 6.90 1nscA1 TRP 79 HH2 -0.02 -0.03 -0.01 -0.04 7.19 7.10 1nscA1 THR 80 H 0.19 0.46 0.22 -0.55 8.28 8.60 1nscA1 THR 80 HA 0.10 0.08 0.64 -0.75 4.39 4.45 1nscA1 THR 80 HB 0.06 -0.04 -0.31 -0.04 4.32 3.99 1nscA1 THR 80 HG23 0.00 0.04 -0.15 -0.04 1.22 1.07 1nscA1 TYR 81 H 0.14 0.27 0.17 -0.55 8.29 8.32 1nscA1 TYR 81 HA -0.19 0.10 0.75 -0.75 4.56 4.46 1nscA1 TYR 81 HB2 -0.06 -0.00 0.02 -0.04 3.06 2.97 1nscA1 TYR 81 HB3 -0.13 0.10 0.07 -0.04 2.98 2.98 1nscA1 TYR 81 HD2 -0.04 0.05 -0.09 -0.04 7.15 7.03 1nscA1 TYR 81 HE2 0.04 0.02 -0.04 -0.04 6.85 6.82 1nscA1 PRO 82 HA -0.06 0.05 0.60 -0.51 4.44 4.52 1nscA1 PRO 82 HB2 -0.07 0.08 -0.14 -0.04 2.28 2.11 1nscA1 PRO 82 HB3 -0.17 -0.00 0.07 -0.04 2.02 1.87 1nscA1 PRO 82 HG2 -0.21 -0.05 -0.08 -0.04 2.03 1.65 1nscA1 PRO 82 HG3 -0.67 0.10 -0.12 -0.04 2.03 1.29 1nscA1 PRO 82 HD2 -0.37 0.05 0.24 -0.04 3.68 3.55 1nscA1 PRO 82 HD3 -1.23 0.19 0.10 -0.04 3.65 2.67 1nscA1 ARG 83 H 0.00 0.12 0.14 -0.55 8.46 8.17 1nscA1 ARG 83 HA -0.01 0.15 0.79 -0.75 4.34 4.52 1nscA1 ARG 83 HB2 0.01 -0.05 0.00 -0.04 1.90 1.82 1nscA1 ARG 83 HB3 0.00 0.02 0.16 -0.04 1.80 1.94 1nscA1 ARG 83 HG2 0.01 -0.00 -0.09 -0.04 1.67 1.54 1nscA1 ARG 83 HG3 0.02 0.07 -0.28 -0.04 1.67 1.43 1nscA1 ARG 83 HD2 0.01 0.08 -0.12 -0.04 3.22 3.15 1nscA1 ARG 83 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.11 1nscA1 LEU 84 H 0.00 0.11 0.16 -0.55 8.37 8.09 1nscA1 LEU 84 HA 0.03 0.08 0.60 -0.75 4.35 4.30 1nscA1 LEU 84 HB2 0.01 -0.03 0.16 -0.04 1.64 1.74 1nscA1 LEU 84 HB3 0.02 0.13 0.14 -0.04 1.64 1.89 1nscA1 LEU 84 HG 0.00 -0.04 0.05 -0.04 1.64 1.61 1nscA1 LEU 84 HD13 0.01 -0.02 0.02 -0.04 0.93 0.89 1nscA1 LEU 84 HD23 0.02 -0.02 -0.28 -0.04 0.89 0.57 1nscA1 SER 85 H 0.05 0.50 0.39 -0.55 8.46 8.85 1nscA1 SER 85 HA 0.02 0.08 0.83 -0.75 4.49 4.67 1nscA1 SER 85 HB2 0.07 0.00 0.09 -0.04 3.95 4.07 1nscA1 SER 85 HB3 0.02 0.12 0.25 -0.04 3.93 4.28 1nscA1 CYS 86 H -0.02 0.59 0.24 -0.55 8.50 8.77 1nscA1 CYS 86 HA -0.00 -0.01 0.46 -0.75 4.58 4.27 1nscA1 CYS 86 HB2 -0.05 0.07 0.01 -0.04 2.97 2.96 1nscA1 CYS 86 HB3 -0.03 -0.02 0.05 -0.04 2.97 2.93 1nscA1 GLN 87 H -0.00 0.02 0.14 -0.55 8.47 8.09 1nscA1 GLN 87 HE21 -0.00 0.01 0.02 -0.04 6.97 6.95 1nscA1 GLN 87 HE22 0.00 0.00 0.07 -0.04 7.69 7.72 1nscA1 GLN 87 HA 0.03 0.08 0.41 -0.75 4.36 4.12 1nscA1 GLN 87 HB2 0.02 -0.01 0.07 -0.04 2.15 2.18 1nscA1 GLN 87 HB3 0.01 -0.00 0.13 -0.04 2.02 2.12 1nscA1 GLN 87 HG2 -0.00 -0.01 -0.02 -0.04 2.40 2.32 1nscA1 GLN 87 HG3 0.01 -0.02 -0.15 -0.04 2.39 2.19 1nscA1 GLY 88 H 0.05 0.25 0.18 -0.55 8.43 8.37 1nscA1 GLY 88 HA2 0.03 -0.06 0.22 -0.51 4.01 3.70 1nscA1 GLY 88 HA3 0.00 0.13 0.42 -0.51 4.01 4.05 1nscA1 SER 89 H 0.10 0.66 0.22 -0.55 8.46 8.89 1nscA1 SER 89 HA 0.34 0.15 0.67 -0.75 4.49 4.90 1nscA1 SER 89 HB2 0.19 0.01 0.16 -0.04 3.95 4.26 1nscA1 SER 89 HB3 0.13 0.01 -0.07 -0.04 3.93 3.96 1nscA1 THR 90 H 0.12 0.34 0.15 -0.55 8.28 8.34 1nscA1 THR 90 HA 0.43 0.14 0.65 -0.75 4.39 4.85 1nscA1 THR 90 HB 0.18 0.10 -0.42 -0.04 4.32 4.14 1nscA1 THR 90 HG23 0.08 0.02 -0.63 -0.04 1.22 0.65 1nscA1 PHE 91 H 0.25 0.17 0.06 -0.55 8.34 8.27 1nscA1 PHE 91 HA -0.19 0.22 0.66 -0.75 4.62 4.55 1nscA1 PHE 91 HB2 -0.12 0.00 -0.05 -0.04 3.15 2.93 1nscA1 PHE 91 HB3 0.00 -0.00 -0.22 -0.04 3.06 2.80 1nscA1 PHE 91 HD2 -0.73 -0.06 -0.43 -0.04 7.28 6.02 1nscA1 PHE 91 HE2 -1.25 -0.02 -0.26 -0.04 7.38 5.81 1nscA1 PHE 91 HZ -0.61 -0.01 -0.34 -0.04 7.32 6.32 1nscA1 GLN 92 H -0.02 0.66 0.28 -0.55 8.47 8.85 1nscA1 GLN 92 HE21 0.06 0.38 0.06 -0.04 6.97 7.43 1nscA1 GLN 92 HE22 0.05 0.06 -0.20 -0.04 7.69 7.56 1nscA1 GLN 92 HA 0.17 0.05 0.71 -0.75 4.36 4.53 1nscA1 GLN 92 HB2 -0.04 0.04 -0.02 -0.04 2.15 2.09 1nscA1 GLN 92 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 1nscA1 GLN 92 HG2 0.03 0.07 -0.51 -0.04 2.40 1.94 1nscA1 GLN 92 HG3 0.00 -0.00 -0.07 -0.04 2.39 2.28 1nscA1 LYS 93 H 0.01 0.06 0.18 -0.55 8.42 8.11 1nscA1 LYS 93 HA -1.44 0.04 0.53 -0.75 4.32 2.70 1nscA1 LYS 93 HB2 -0.03 0.16 0.11 -0.04 1.87 2.07 1nscA1 LYS 93 HB3 0.00 -0.04 0.12 -0.04 1.79 1.83 1nscA1 LYS 93 HG2 -0.13 0.01 -0.32 -0.04 1.46 0.98 1nscA1 LYS 93 HG3 -0.33 -0.01 -0.10 -0.04 1.46 0.98 1nscA1 LYS 93 HD2 0.14 0.13 -0.31 -0.04 1.69 1.61 1nscA1 LYS 93 HD3 0.22 -0.06 -0.10 -0.04 1.68 1.71 1nscA1 LYS 93 HE2 0.03 -0.03 -0.12 -0.04 2.99 2.83 1nscA1 LYS 93 HE3 0.01 -0.07 -0.12 -0.04 2.99 2.77 1nscA1 ALA 94 H -0.45 0.52 0.46 -0.55 8.40 8.39 1nscA1 ALA 94 HA -0.10 0.23 1.04 -0.75 4.34 4.76 1nscA1 ALA 94 HB3 -0.08 -0.01 -0.04 -0.04 1.41 1.23 1nscA1 LEU 95 H -0.09 0.40 0.32 -0.55 8.37 8.45 1nscA1 LEU 95 HA -0.00 0.17 0.83 -0.75 4.35 4.59 1nscA1 LEU 95 HB2 0.00 0.12 -0.39 -0.04 1.64 1.34 1nscA1 LEU 95 HB3 0.02 -0.06 -0.14 -0.04 1.64 1.41 1nscA1 LEU 95 HG 0.02 -0.03 -0.45 -0.04 1.64 1.14 1nscA1 LEU 95 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1nscA1 LEU 95 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.70 1nscA1 LEU 96 H 0.03 0.33 0.15 -0.55 8.37 8.34 1nscA1 LEU 96 HA 0.05 0.20 1.01 -0.75 4.35 4.86 1nscA1 LEU 96 HB2 0.03 -0.00 -0.02 -0.04 1.64 1.60 1nscA1 LEU 96 HB3 0.03 -0.01 0.12 -0.04 1.64 1.74 1nscA1 LEU 96 HG 0.05 -0.08 -0.45 -0.04 1.64 1.11 1nscA1 LEU 96 HD13 0.06 0.02 -0.15 -0.04 0.93 0.83 1nscA1 LEU 96 HD23 0.02 0.02 -0.01 -0.04 0.89 0.87 1nscA1 ILE 97 H 0.07 0.82 0.29 -0.55 8.25 8.88 1nscA1 ILE 97 HA 0.09 0.13 0.78 -0.75 4.18 4.42 1nscA1 ILE 97 HB 0.18 -0.00 0.20 -0.04 1.89 2.23 1nscA1 ILE 97 HG12 0.02 -0.03 -0.21 -0.04 1.49 1.24 1nscA1 ILE 97 HG13 0.06 -0.02 -0.05 -0.04 1.21 1.16 1nscA1 ILE 97 HG23 0.15 0.01 -0.09 -0.04 0.93 0.96 1nscA1 ILE 97 HD13 0.06 0.04 -0.11 -0.04 0.88 0.83 1nscA1 SER 98 H 0.08 0.24 -0.08 -0.55 8.46 8.15 1nscA1 SER 98 HA 0.11 0.18 0.99 -0.75 4.49 5.01 1nscA1 SER 98 HB2 0.04 0.02 -0.10 -0.04 3.95 3.87 1nscA1 SER 98 HB3 -0.03 0.01 0.17 -0.04 3.93 4.04 1nscA1 PRO 99 HA 0.09 0.06 0.20 -0.51 4.44 4.28 1nscA1 PRO 99 HB2 -0.49 0.10 -0.02 -0.04 2.28 1.84 1nscA1 PRO 99 HB3 -0.13 0.01 0.01 -0.04 2.02 1.87 1nscA1 PRO 99 HG2 -0.06 0.17 0.06 -0.04 2.03 2.17 1nscA1 PRO 99 HG3 -0.01 -0.01 -0.02 -0.04 2.03 1.95 1nscA1 PRO 99 HD2 0.11 0.18 0.17 -0.04 3.68 4.09 1nscA1 PRO 99 HD3 0.09 0.29 -0.04 -0.04 3.65 3.95 1nscA1 HIS 100 H -0.02 0.14 -0.38 -0.55 8.41 7.60 1nscA1 HIS 100 HA -0.19 0.16 0.40 -0.75 4.63 4.24 1nscA1 HIS 100 HB2 -0.21 -0.00 -0.08 -0.04 3.26 2.94 1nscA1 HIS 100 HB3 -0.36 0.03 -0.00 -0.04 3.20 2.83 1nscA1 HIS 100 HD2 0.22 0.03 -0.15 -0.04 6.97 7.02 1nscA1 HIS 100 HE1 -0.21 0.07 -0.40 -0.04 7.75 7.16 1nscA1 ARG 101 H -0.24 0.44 -0.49 -0.55 8.46 7.62 1nscA1 ARG 101 HA -0.25 0.04 0.45 -0.75 4.34 3.83 1nscA1 ARG 101 HB2 -0.87 0.15 0.05 -0.04 1.90 1.19 1nscA1 ARG 101 HB3 -0.74 -0.03 0.05 -0.04 1.80 1.04 1nscA1 ARG 101 HG2 -0.15 -0.05 -0.02 -0.04 1.67 1.40 1nscA1 ARG 101 HG3 -0.21 -0.01 0.05 -0.04 1.67 1.46 1nscA1 ARG 101 HD2 -0.15 -0.04 -0.04 -0.04 3.22 2.95 1nscA1 ARG 101 HD3 -0.09 0.03 -0.02 -0.04 3.22 3.10 1nscA1 PHE 102 H -0.22 0.39 -0.42 -0.55 8.34 7.54 1nscA1 PHE 102 HA -0.04 0.15 0.88 -0.75 4.62 4.86 1nscA1 PHE 102 HB2 -0.10 0.14 0.05 -0.04 3.15 3.19 1nscA1 PHE 102 HB3 -0.06 -0.08 0.15 -0.04 3.06 3.03 1nscA1 PHE 102 HD2 -0.06 0.04 -0.00 -0.04 7.28 7.22 1nscA1 PHE 102 HE2 -0.02 -0.02 -0.06 -0.04 7.38 7.24 1nscA1 PHE 102 HZ -0.01 0.00 -0.04 -0.04 7.32 7.23 1nscA1 GLY 103 H -0.08 0.37 -0.30 -0.55 8.43 7.87 1nscA1 GLY 103 HA2 -0.06 0.34 0.48 -0.51 4.01 4.26 1nscA1 GLY 103 HA3 -0.15 -0.03 0.20 -0.51 4.01 3.51 1nscA1 GLU 104 H -0.01 0.04 -0.50 -0.55 8.60 7.58 1nscA1 GLU 104 HA 0.00 0.09 0.29 -0.75 4.29 3.92 1nscA1 GLU 104 HB2 0.01 -0.01 -0.01 -0.04 2.09 2.04 1nscA1 GLU 104 HB3 0.01 -0.11 0.05 -0.04 1.99 1.90 1nscA1 GLU 104 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 1nscA1 GLU 104 HG3 -0.01 0.05 -0.00 -0.04 2.34 2.33 1nscA1 ALA 105 H 0.03 0.04 0.21 -0.55 8.40 8.13 1nscA1 ALA 105 HA 0.01 0.18 0.44 -0.75 4.34 4.22 1nscA1 ALA 105 HB3 0.03 0.00 0.14 -0.04 1.41 1.54 1nscA1 ARG 106 H 0.02 -0.06 -0.25 -0.55 8.46 7.61 1nscA1 ARG 106 HA 0.01 0.20 0.80 -0.75 4.34 4.59 1nscA1 ARG 106 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 1nscA1 ARG 106 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 1nscA1 ARG 106 HG2 0.02 0.03 -0.28 -0.04 1.67 1.40 1nscA1 ARG 106 HG3 0.01 0.01 -0.12 -0.04 1.67 1.53 1nscA1 ARG 106 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 1nscA1 ARG 106 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 1nscA1 GLY 107 H 0.01 0.53 -0.42 -0.55 8.43 8.00 1nscA1 GLY 107 HA2 0.02 0.09 0.74 -0.51 4.01 4.35 1nscA1 GLY 107 HA3 0.03 -0.03 0.30 -0.51 4.01 3.81 1nscA1 ASN 108 H 0.01 0.07 0.11 -0.55 8.53 8.18 1nscA1 ASN 108 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.95 1nscA1 ASN 108 HD22 -0.01 -0.04 -0.02 -0.04 7.74 7.63 1nscA1 ASN 108 HA -0.01 0.28 0.82 -0.75 4.76 5.10 1nscA1 ASN 108 HB2 -0.01 -0.05 0.07 -0.04 2.88 2.85 1nscA1 ASN 108 HB3 -0.02 -0.02 0.19 -0.04 2.79 2.90 1nscA1 SER 109 H 0.00 0.28 0.03 -0.55 8.46 8.22 1nscA1 SER 109 HA -0.04 0.14 0.95 -0.75 4.49 4.78 1nscA1 SER 109 HB2 0.03 0.34 0.15 -0.04 3.95 4.43 1nscA1 SER 109 HB3 -0.05 -0.12 0.11 -0.04 3.93 3.83 1nscA1 ALA 110 H -0.05 0.02 0.05 -0.55 8.40 7.89 1nscA1 ALA 110 HA -0.03 0.45 0.72 -0.75 4.34 4.74 1nscA1 ALA 110 HB3 -0.01 -0.03 0.06 -0.04 1.41 1.38 1nscA1 PRO 111 HA -0.12 0.07 0.61 -0.51 4.44 4.50 1nscA1 PRO 111 HB2 -0.55 0.03 -0.19 -0.04 2.28 1.53 1nscA1 PRO 111 HB3 -0.18 0.01 -0.02 -0.04 2.02 1.78 1nscA1 PRO 111 HG2 -0.18 -0.02 -0.01 -0.04 2.03 1.78 1nscA1 PRO 111 HG3 -0.19 -0.01 -0.20 -0.04 2.03 1.59 1nscA1 PRO 111 HD2 -0.06 0.57 -0.06 -0.04 3.68 4.09 1nscA1 PRO 111 HD3 -0.03 0.01 -0.15 -0.04 3.65 3.43 1nscA1 LEU 112 H -0.10 0.58 0.33 -0.55 8.37 8.63 1nscA1 LEU 112 HA 0.02 0.11 0.63 -0.75 4.35 4.36 1nscA1 LEU 112 HB2 -0.09 0.06 -0.02 -0.04 1.64 1.54 1nscA1 LEU 112 HB3 -0.03 0.01 -0.11 -0.04 1.64 1.47 1nscA1 LEU 112 HG -0.05 -0.11 -0.37 -0.04 1.64 1.07 1nscA1 LEU 112 HD13 -0.21 0.01 -0.24 -0.04 0.93 0.45 1nscA1 LEU 112 HD23 0.05 -0.01 -0.17 -0.04 0.89 0.71 1nscA1 ILE 113 H 0.11 0.65 0.31 -0.55 8.25 8.77 1nscA1 ILE 113 HA 0.19 0.03 0.67 -0.75 4.18 4.32 1nscA1 ILE 113 HB 0.20 -0.00 0.04 -0.04 1.89 2.08 1nscA1 ILE 113 HG12 0.05 -0.02 -0.20 -0.04 1.49 1.28 1nscA1 ILE 113 HG13 0.10 -0.01 -0.34 -0.04 1.21 0.92 1nscA1 ILE 113 HG23 0.21 0.03 -0.08 -0.04 0.93 1.06 1nscA1 ILE 113 HD13 0.16 -0.02 -0.30 -0.04 0.88 0.68 1nscA1 ILE 114 H 0.15 0.18 0.34 -0.55 8.25 8.36 1nscA1 ILE 114 HA 0.09 0.26 0.97 -0.75 4.18 4.75 1nscA1 ILE 114 HB 0.00 0.04 -0.11 -0.04 1.89 1.77 1nscA1 ILE 114 HG12 0.06 0.12 -0.02 -0.04 1.49 1.60 1nscA1 ILE 114 HG13 0.08 -0.17 0.05 -0.04 1.21 1.13 1nscA1 ILE 114 HG23 -0.05 -0.01 -0.47 -0.04 0.93 0.35 1nscA1 ILE 114 HD13 -0.00 0.03 -0.16 -0.04 0.88 0.71 1nscA1 ARG 115 H 0.06 0.65 0.33 -0.55 8.46 8.95 1nscA1 ARG 115 HA -0.01 0.03 0.23 -0.75 4.34 3.84 1nscA1 ARG 115 HB2 0.12 0.10 0.00 -0.04 1.90 2.09 1nscA1 ARG 115 HB3 0.02 -0.06 0.12 -0.04 1.80 1.85 1nscA1 ARG 115 HG2 -0.16 -0.08 0.12 -0.04 1.67 1.51 1nscA1 ARG 115 HG3 0.01 0.16 0.01 -0.04 1.67 1.80 1nscA1 ARG 115 HD2 -0.16 -0.03 -0.01 -0.04 3.22 2.98 1nscA1 ARG 115 HD3 0.17 0.07 -0.01 -0.04 3.22 3.40 1nscA1 GLU 116 H -0.01 0.09 0.14 -0.55 8.60 8.27 1nscA1 GLU 116 HA 0.16 0.06 0.38 -0.75 4.29 4.14 1nscA1 GLU 116 HB2 0.16 0.03 0.12 -0.04 2.09 2.36 1nscA1 GLU 116 HB3 0.25 0.04 0.22 -0.04 1.99 2.46 1nscA1 GLU 116 HG2 0.24 0.01 0.05 -0.04 2.34 2.60 1nscA1 GLU 116 HG3 0.06 0.01 0.12 -0.04 2.34 2.49 1nscA1 PRO 117 HA 0.02 0.33 0.85 -0.51 4.44 5.12 1nscA1 PRO 117 HB2 0.30 0.00 -0.11 -0.04 2.28 2.43 1nscA1 PRO 117 HB3 0.14 -0.01 -0.03 -0.04 2.02 2.09 1nscA1 PRO 117 HG2 0.38 0.03 -0.11 -0.04 2.03 2.28 1nscA1 PRO 117 HG3 0.21 0.03 -0.11 -0.04 2.03 2.12 1nscA1 PRO 117 HD2 0.17 0.00 0.13 -0.04 3.68 3.94 1nscA1 PRO 117 HD3 0.09 0.02 -0.17 -0.04 3.65 3.55 1nscA1 PHE 118 H -0.25 0.61 0.27 -0.55 8.34 8.42 1nscA1 PHE 118 HA -2.13 0.08 0.35 -0.75 4.62 2.17 1nscA1 PHE 118 HB2 -0.54 -0.11 0.17 -0.04 3.15 2.62 1nscA1 PHE 118 HB3 -0.42 0.43 -0.16 -0.04 3.06 2.87 1nscA1 PHE 118 HD2 -0.05 0.17 -0.44 -0.04 7.28 6.93 1nscA1 PHE 118 HE2 -0.23 -0.01 -0.30 -0.04 7.38 6.80 1nscA1 PHE 118 HZ -0.48 -0.04 -0.42 -0.04 7.32 6.34 1nscA1 ILE 119 H -0.21 0.27 0.19 -0.55 8.25 7.94 1nscA1 ILE 119 HA -0.07 0.32 1.13 -0.75 4.18 4.80 1nscA1 ILE 119 HB -1.21 -0.02 -0.03 -0.04 1.89 0.58 1nscA1 ILE 119 HG12 -0.32 0.01 -0.10 -0.04 1.49 1.04 1nscA1 ILE 119 HG13 -0.20 -0.07 -0.66 -0.04 1.21 0.24 1nscA1 ILE 119 HG23 -0.39 0.02 -0.18 -0.04 0.93 0.34 1nscA1 ILE 119 HD13 -0.21 -0.01 -0.19 -0.04 0.88 0.43 1nscA1 ALA 120 H 0.22 0.58 0.36 -0.55 8.40 9.01 1nscA1 ALA 120 HA 0.32 0.15 0.86 -0.75 4.34 4.92 1nscA1 ALA 120 HB3 0.57 0.00 0.00 -0.04 1.41 1.94 1nscA1 CYS 121 H 0.28 0.24 0.29 -0.55 8.50 8.77 1nscA1 CYS 121 HA 0.31 0.11 1.32 -0.75 4.58 5.57 1nscA1 CYS 121 HB2 0.18 0.17 0.22 -0.04 2.97 3.50 1nscA1 CYS 121 HB3 0.13 0.12 0.08 -0.04 2.97 3.26 1nscA1 GLY 122 H 0.05 0.68 0.38 -0.55 8.43 9.00 1nscA1 GLY 122 HA2 -0.32 0.15 0.77 -0.51 4.01 4.10 1nscA1 GLY 122 HA3 -0.79 -0.02 0.36 -0.51 4.01 3.05 1nscA1 PRO 123 HA -0.02 0.13 0.40 -0.51 4.44 4.44 1nscA1 PRO 123 HB2 -0.02 0.05 0.00 -0.04 2.28 2.26 1nscA1 PRO 123 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 1nscA1 PRO 123 HG2 -0.08 0.02 0.10 -0.04 2.03 2.03 1nscA1 PRO 123 HG3 0.01 0.15 0.10 -0.04 2.03 2.25 1nscA1 PRO 123 HD2 -0.38 0.00 0.19 -0.04 3.68 3.45 1nscA1 PRO 123 HD3 -0.03 0.17 0.06 -0.04 3.65 3.80 1nscA1 LYS 124 H -0.08 -0.01 -0.22 -0.55 8.42 7.56 1nscA1 LYS 124 HA 0.00 0.34 1.12 -0.75 4.32 5.02 1nscA1 LYS 124 HB2 0.00 -0.03 -0.06 -0.04 1.87 1.75 1nscA1 LYS 124 HB3 0.01 0.00 0.07 -0.04 1.79 1.83 1nscA1 LYS 124 HG2 -0.02 -0.07 -0.15 -0.04 1.46 1.18 1nscA1 LYS 124 HG3 0.00 -0.00 -0.04 -0.04 1.46 1.38 1nscA1 LYS 124 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1nscA1 LYS 124 HD3 -0.00 0.14 -0.11 -0.04 1.68 1.67 1nscA1 LYS 124 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 1nscA1 LYS 124 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1nscA1 GLU 125 H 0.01 0.19 -0.03 -0.55 8.60 8.23 1nscA1 GLU 125 HA 0.06 0.20 0.91 -0.75 4.29 4.70 1nscA1 GLU 125 HB2 0.06 0.06 -0.33 -0.04 2.09 1.84 1nscA1 GLU 125 HB3 0.13 -0.08 -0.08 -0.04 1.99 1.92 1nscA1 GLU 125 HG2 0.06 0.06 0.09 -0.04 2.34 2.51 1nscA1 GLU 125 HG3 0.04 0.04 0.02 -0.04 2.34 2.39 1nscA1 CYS 126 H 0.08 0.24 0.23 -0.55 8.50 8.50 1nscA1 CYS 126 HA 0.25 0.18 1.17 -0.75 4.58 5.42 1nscA1 CYS 126 HB2 0.07 -0.04 0.06 -0.04 2.97 3.02 1nscA1 CYS 126 HB3 0.08 0.08 -0.03 -0.04 2.97 3.05 1nscA1 LYS 127 H 0.18 0.71 0.39 -0.55 8.42 9.14 1nscA1 LYS 127 HA -0.22 0.18 1.07 -0.75 4.32 4.59 1nscA1 LYS 127 HB2 -0.63 -0.02 0.03 -0.04 1.87 1.21 1nscA1 LYS 127 HB3 -1.19 0.04 -0.15 -0.04 1.79 0.45 1nscA1 LYS 127 HG2 -0.42 0.04 -0.21 -0.04 1.46 0.83 1nscA1 LYS 127 HG3 -0.27 -0.06 -0.31 -0.04 1.46 0.77 1nscA1 LYS 127 HD2 -2.06 -0.04 -0.16 -0.04 1.69 -0.61 1nscA1 LYS 127 HD3 -0.93 0.03 -0.18 -0.04 1.68 0.57 1nscA1 LYS 127 HE2 -0.33 0.04 -0.18 -0.04 2.99 2.48 1nscA1 LYS 127 HE3 -0.29 -0.02 -0.17 -0.04 2.99 2.47 1nscA1 HIS 128 H -0.29 0.76 0.24 -0.55 8.41 8.57 1nscA1 HIS 128 HA -0.26 0.17 0.87 -0.75 4.63 4.65 1nscA1 HIS 128 HB2 -0.15 -0.12 -0.05 -0.04 3.26 2.90 1nscA1 HIS 128 HB3 -0.21 0.01 0.09 -0.04 3.20 3.05 1nscA1 HIS 128 HD2 -0.16 0.24 -0.02 -0.04 6.97 6.98 1nscA1 HIS 128 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 1nscA1 PHE 129 H -0.23 0.62 0.34 -0.55 8.34 8.52 1nscA1 PHE 129 HA -0.34 0.30 1.01 -0.75 4.62 4.83 1nscA1 PHE 129 HB2 -1.91 -0.02 -0.04 -0.04 3.15 1.14 1nscA1 PHE 129 HB3 -0.63 0.03 0.03 -0.04 3.06 2.45 1nscA1 PHE 129 HD2 -0.34 0.09 -0.17 -0.04 7.28 6.81 1nscA1 PHE 129 HE2 -0.17 -0.01 -0.15 -0.04 7.38 7.00 1nscA1 PHE 129 HZ -0.72 -0.04 -0.16 -0.04 7.32 6.35 1nscA1 ALA 130 H -0.09 0.54 0.39 -0.55 8.40 8.70 1nscA1 ALA 130 HA -0.02 0.29 0.26 -0.75 4.34 4.11 1nscA1 ALA 130 HB3 -0.10 0.01 -0.12 -0.04 1.41 1.16 1nscA1 LEU 131 H 0.05 0.60 0.17 -0.55 8.37 8.64 1nscA1 LEU 131 HA 0.03 0.27 1.03 -0.75 4.35 4.92 1nscA1 LEU 131 HB2 0.08 0.03 0.14 -0.04 1.64 1.85 1nscA1 LEU 131 HB3 0.07 0.07 -0.01 -0.04 1.64 1.73 1nscA1 LEU 131 HG 0.15 0.00 -0.16 -0.04 1.64 1.58 1nscA1 LEU 131 HD13 0.17 -0.04 -0.25 -0.04 0.93 0.77 1nscA1 LEU 131 HD23 0.11 0.02 -0.32 -0.04 0.89 0.65 1nscA1 THR 132 H -0.03 0.60 0.34 -0.55 8.28 8.64 1nscA1 THR 132 HA 0.03 0.27 0.94 -0.75 4.39 4.87 1nscA1 THR 132 HB -0.15 0.00 -0.02 -0.04 4.32 4.11 1nscA1 THR 132 HG23 -0.16 0.05 -0.01 -0.04 1.22 1.06 1nscA1 HIS 133 H 0.19 0.67 0.29 -0.55 8.41 9.02 1nscA1 HIS 133 HA 0.18 0.11 0.58 -0.75 4.63 4.74 1nscA1 HIS 133 HB2 0.15 0.01 0.03 -0.04 3.26 3.41 1nscA1 HIS 133 HB3 0.16 -0.00 0.02 -0.04 3.20 3.33 1nscA1 HIS 133 HD2 0.12 -0.11 -0.10 -0.04 6.97 6.83 1nscA1 HIS 133 HE1 0.11 0.06 -0.07 -0.04 7.75 7.80 1nscA1 TYR 134 H 0.16 0.02 -0.28 -0.55 8.29 7.63 1nscA1 TYR 134 HA 0.17 -0.02 0.23 -0.75 4.56 4.19 1nscA1 TYR 134 HB2 0.11 0.13 -0.50 -0.04 3.06 2.75 1nscA1 TYR 134 HB3 0.02 0.03 0.09 -0.04 2.98 3.09 1nscA1 TYR 134 HD2 -0.07 0.16 -0.02 -0.04 7.15 7.18 1nscA1 TYR 134 HE2 -0.70 -0.02 -0.05 -0.04 6.85 6.03 1nscA1 ALA 135 H 0.18 0.18 0.02 -0.55 8.40 8.24 1nscA1 ALA 135 HA 0.21 0.10 0.60 -0.75 4.34 4.49 1nscA1 ALA 135 HB3 0.27 0.02 -0.15 -0.04 1.41 1.51 1nscA1 ALA 136 H 0.18 0.12 0.09 -0.55 8.40 8.25 1nscA1 ALA 136 HA 0.08 0.21 0.83 -0.75 4.34 4.71 1nscA1 ALA 136 HB3 0.05 0.01 -0.11 -0.04 1.41 1.32 1nscA1 GLN 137 H -0.02 0.56 0.07 -0.55 8.47 8.54 1nscA1 GLN 137 HE21 -0.29 -0.07 -0.14 -0.04 6.97 6.42 1nscA1 GLN 137 HE22 -0.33 0.08 -0.09 -0.04 7.69 7.31 1nscA1 GLN 137 HA 0.06 -0.02 0.64 -0.75 4.36 4.30 1nscA1 GLN 137 HB2 -0.57 -0.07 -0.10 -0.04 2.15 1.37 1nscA1 GLN 137 HB3 -0.27 -0.01 0.03 -0.04 2.02 1.73 1nscA1 GLN 137 HG2 -0.27 0.29 -0.11 -0.04 2.40 2.27 1nscA1 GLN 137 HG3 -0.77 -0.09 0.01 -0.04 2.39 1.50 1nscA1 PRO 138 HA 0.10 -0.01 0.38 -0.51 4.44 4.40 1nscA1 PRO 138 HB2 0.01 -0.01 0.02 -0.04 2.28 2.27 1nscA1 PRO 138 HB3 0.02 -0.01 0.07 -0.04 2.02 2.07 1nscA1 PRO 138 HG2 -0.00 -0.04 0.05 -0.04 2.03 1.99 1nscA1 PRO 138 HG3 -0.00 0.13 0.05 -0.04 2.03 2.18 1nscA1 PRO 138 HD2 -0.02 0.32 0.51 -0.04 3.68 4.45 1nscA1 PRO 138 HD3 -0.03 0.21 -0.19 -0.04 3.65 3.60 1nscA1 GLY 139 H -0.00 0.26 0.23 -0.55 8.43 8.37 1nscA1 GLY 139 HA2 -0.06 0.11 0.44 -0.51 4.01 4.00 1nscA1 GLY 139 HA3 0.01 0.13 0.37 -0.51 4.01 4.02 1nscA1 GLY 140 H -0.23 0.17 0.18 -0.55 8.43 8.00 1nscA1 GLY 140 HA2 -0.44 0.20 0.84 -0.51 4.01 4.11 1nscA1 GLY 140 HA3 -0.47 0.06 0.34 -0.51 4.01 3.43 1nscA1 TYR 141 H -0.09 0.12 -0.06 -0.55 8.29 7.71 1nscA1 TYR 141 HA 0.00 0.24 0.91 -0.75 4.56 4.97 1nscA1 TYR 141 HB2 0.09 -0.03 0.12 -0.04 3.06 3.19 1nscA1 TYR 141 HB3 0.08 0.12 0.15 -0.04 2.98 3.29 1nscA1 TYR 141 HD2 0.03 -0.01 0.03 -0.04 7.15 7.16 1nscA1 TYR 141 HE2 -0.00 0.00 -0.00 -0.04 6.85 6.81 1nscA1 TYR 142 H -0.10 0.15 -0.33 -0.55 8.29 7.47 1nscA1 TYR 142 HA 0.14 0.11 0.31 -0.75 4.56 4.36 1nscA1 TYR 142 HB2 0.09 0.05 -0.14 -0.04 3.06 3.02 1nscA1 TYR 142 HB3 0.15 0.02 -0.35 -0.04 2.98 2.75 1nscA1 TYR 142 HD2 0.15 0.03 -0.16 -0.04 7.15 7.12 1nscA1 TYR 142 HE2 0.10 0.13 0.00 -0.04 6.85 7.04 1nscA1 ASN 143 H 0.14 0.06 -0.25 -0.55 8.53 7.93 1nscA1 ASN 143 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.95 1nscA1 ASN 143 HD22 0.05 0.00 -0.07 -0.04 7.74 7.68 1nscA1 ASN 143 HA 0.08 0.09 0.38 -0.75 4.76 4.56 1nscA1 ASN 143 HB2 0.06 0.01 0.07 -0.04 2.88 2.98 1nscA1 ASN 143 HB3 0.07 0.02 0.08 -0.04 2.79 2.93 1nscA1 GLY 144 H 0.02 0.17 0.23 -0.55 8.43 8.29 1nscA1 GLY 144 HA2 -0.00 -0.04 0.34 -0.51 4.01 3.79 1nscA1 GLY 144 HA3 0.04 0.21 0.65 -0.51 4.01 4.40 1nscA1 THR 145 H -0.03 0.49 -0.10 -0.55 8.28 8.10 1nscA1 THR 145 HA -1.07 0.17 0.50 -0.75 4.39 3.24 1nscA1 THR 145 HB -0.10 0.04 0.18 -0.04 4.32 4.39 1nscA1 THR 145 HG23 0.08 -0.00 -0.09 -0.04 1.22 1.18 1nscA1 ARG 146 H -0.13 -0.06 -0.45 -0.55 8.46 7.27 1nscA1 ARG 146 HA -0.35 0.25 0.81 -0.75 4.34 4.29 1nscA1 ARG 146 HB2 -0.22 0.04 -0.07 -0.04 1.90 1.61 1nscA1 ARG 146 HB3 -0.17 -0.05 -0.05 -0.04 1.80 1.49 1nscA1 ARG 146 HG2 -0.39 0.01 0.09 -0.04 1.67 1.34 1nscA1 ARG 146 HG3 -1.55 0.06 0.01 -0.04 1.67 0.15 1nscA1 ARG 146 HD2 -0.21 0.09 -0.39 -0.04 3.22 2.66 1nscA1 ARG 146 HD3 -0.15 -0.04 -0.08 -0.04 3.22 2.91 1nscA1 GLU 147 H -0.07 0.36 -0.29 -0.55 8.60 8.06 1nscA1 GLU 147 HA 0.00 0.07 0.80 -0.75 4.29 4.41 1nscA1 GLU 147 HB2 0.00 -0.08 0.07 -0.04 2.09 2.05 1nscA1 GLU 147 HB3 0.06 0.27 0.12 -0.04 1.99 2.40 1nscA1 GLU 147 HG2 0.05 0.12 -0.16 -0.04 2.34 2.30 1nscA1 GLU 147 HG3 -0.01 -0.26 0.14 -0.04 2.34 2.17 1nscA1 ASP 148 H 0.00 0.03 0.15 -0.55 8.40 8.04 1nscA1 ASP 148 HA 0.12 0.23 0.51 -0.75 4.63 4.74 1nscA1 ASP 148 HB2 -0.07 -0.07 0.10 -0.04 2.71 2.64 1nscA1 ASP 148 HB3 0.02 0.06 0.05 -0.04 2.70 2.79 1nscA1 ARG 149 H -0.12 0.04 0.09 -0.55 8.46 7.92 1nscA1 ARG 149 HA -0.22 0.26 1.03 -0.75 4.34 4.65 1nscA1 ARG 149 HB2 -0.56 -0.08 0.09 -0.04 1.90 1.32 1nscA1 ARG 149 HB3 -1.52 0.02 0.06 -0.04 1.80 0.32 1nscA1 ARG 149 HG2 -0.97 0.20 -0.16 -0.04 1.67 0.71 1nscA1 ARG 149 HG3 -0.46 -0.13 -0.28 -0.04 1.67 0.76 1nscA1 ARG 149 HD2 -2.50 0.00 -0.06 -0.04 3.22 0.63 1nscA1 ARG 149 HD3 -0.93 0.06 -0.07 -0.04 3.22 2.24 1nscA1 ASN 150 H 0.12 0.39 0.24 -0.55 8.53 8.74 1nscA1 ASN 150 HD21 0.40 0.10 -0.13 -0.04 7.03 7.35 1nscA1 ASN 150 HD22 0.21 0.06 -0.14 -0.04 7.74 7.83 1nscA1 ASN 150 HA 0.05 0.08 0.31 -0.75 4.76 4.45 1nscA1 ASN 150 HB2 0.09 -0.10 0.20 -0.04 2.88 3.02 1nscA1 ASN 150 HB3 0.08 0.22 0.08 -0.04 2.79 3.13 1nscA1 LYS 151 H 0.10 0.19 0.13 -0.55 8.42 8.29 1nscA1 LYS 151 HA 0.15 0.13 0.39 -0.75 4.32 4.23 1nscA1 LYS 151 HB2 0.06 0.01 0.05 -0.04 1.87 1.95 1nscA1 LYS 151 HB3 0.06 0.05 0.10 -0.04 1.79 1.96 1nscA1 LYS 151 HG2 0.08 0.02 -0.02 -0.04 1.46 1.50 1nscA1 LYS 151 HG3 0.08 -0.08 -0.03 -0.04 1.46 1.39 1nscA1 LYS 151 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 1nscA1 LYS 151 HD3 0.03 0.03 0.00 -0.04 1.68 1.70 1nscA1 LYS 151 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.95 1nscA1 LYS 151 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.96 1nscA1 LEU 152 H 0.14 -0.04 -0.34 -0.55 8.37 7.59 1nscA1 LEU 152 HA 0.16 0.21 0.85 -0.75 4.35 4.81 1nscA1 LEU 152 HB2 0.13 -0.01 -0.02 -0.04 1.64 1.70 1nscA1 LEU 152 HB3 0.11 0.10 -0.07 -0.04 1.64 1.74 1nscA1 LEU 152 HG 0.01 -0.14 -0.18 -0.04 1.64 1.29 1nscA1 LEU 152 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.86 1nscA1 LEU 152 HD23 -0.20 0.02 -0.01 -0.04 0.89 0.66 1nscA1 ARG 153 H 0.20 -0.04 -0.16 -0.55 8.46 7.90 1nscA1 ARG 153 HA 0.17 0.26 0.34 -0.75 4.34 4.37 1nscA1 ARG 153 HB2 0.21 -0.12 0.06 -0.04 1.90 2.00 1nscA1 ARG 153 HB3 0.08 0.09 0.12 -0.04 1.80 2.05 1nscA1 ARG 153 HG2 -0.31 0.05 -0.06 -0.04 1.67 1.31 1nscA1 ARG 153 HG3 0.03 -0.23 -0.05 -0.04 1.67 1.38 1nscA1 ARG 153 HD2 -0.14 0.01 -0.18 -0.04 3.22 2.87 1nscA1 ARG 153 HD3 0.08 0.04 0.12 -0.04 3.22 3.41 1nscA1 HIS 154 H 0.20 0.41 0.38 -0.55 8.41 8.85 1nscA1 HIS 154 HA 0.11 0.03 1.05 -0.75 4.63 5.07 1nscA1 HIS 154 HB2 0.14 -0.07 0.03 -0.04 3.26 3.32 1nscA1 HIS 154 HB3 0.11 0.00 -0.03 -0.04 3.20 3.24 1nscA1 HIS 154 HD2 0.25 -0.08 -0.33 -0.04 6.97 6.77 1nscA1 HIS 154 HE1 0.14 0.00 -0.05 -0.04 7.75 7.80 1nscA1 LEU 155 H 0.07 0.56 0.29 -0.55 8.37 8.75 1nscA1 LEU 155 HA 0.06 0.24 0.89 -0.75 4.35 4.79 1nscA1 LEU 155 HB2 0.08 0.00 0.05 -0.04 1.64 1.73 1nscA1 LEU 155 HB3 0.10 -0.08 0.16 -0.04 1.64 1.78 1nscA1 LEU 155 HG 0.24 0.02 -0.23 -0.04 1.64 1.63 1nscA1 LEU 155 HD13 0.13 0.02 -0.05 -0.04 0.93 0.98 1nscA1 LEU 155 HD23 0.06 0.01 -0.08 -0.04 0.89 0.84 1nscA1 ILE 156 H -0.05 0.65 0.45 -0.55 8.25 8.75 1nscA1 ILE 156 HA -0.26 0.27 1.11 -0.75 4.18 4.56 1nscA1 ILE 156 HB -0.54 -0.00 0.02 -0.04 1.89 1.33 1nscA1 ILE 156 HG12 -0.34 -0.05 -0.13 -0.04 1.49 0.93 1nscA1 ILE 156 HG13 -0.22 0.10 0.03 -0.04 1.21 1.08 1nscA1 ILE 156 HG23 -1.05 -0.02 -0.26 -0.04 0.93 -0.45 1nscA1 ILE 156 HD13 -0.31 -0.00 -0.30 -0.04 0.88 0.22 1nscA1 SER 157 H -0.32 0.46 0.36 -0.55 8.46 8.42 1nscA1 SER 157 HA -0.44 0.35 0.69 -0.75 4.49 4.35 1nscA1 SER 157 HB2 -0.96 -0.04 -0.08 -0.04 3.95 2.83 1nscA1 SER 157 HB3 -0.96 0.01 -0.21 -0.04 3.93 2.73 1nscA1 VAL 158 H -0.38 0.54 0.28 -0.55 8.24 8.13 1nscA1 VAL 158 HA -0.21 0.23 0.62 -0.75 4.13 4.02 1nscA1 VAL 158 HB -0.13 -0.03 -0.07 -0.04 2.12 1.85 1nscA1 VAL 158 HG13 -0.18 0.05 -0.42 -0.04 0.97 0.37 1nscA1 VAL 158 HG23 -0.18 0.04 -0.24 -0.04 0.95 0.54 1nscA1 LYS 159 H -0.12 0.17 0.09 -0.55 8.42 8.01 1nscA1 LYS 159 HA -0.11 0.12 0.55 -0.75 4.32 4.13 1nscA1 LYS 159 HB2 -0.05 0.00 0.10 -0.04 1.87 1.88 1nscA1 LYS 159 HB3 -0.06 -0.03 0.11 -0.04 1.79 1.77 1nscA1 LYS 159 HG2 -0.02 0.17 -0.27 -0.04 1.46 1.30 1nscA1 LYS 159 HG3 -0.01 0.00 0.11 -0.04 1.46 1.53 1nscA1 LYS 159 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1nscA1 LYS 159 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.57 1nscA1 LYS 159 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.99 1nscA1 LYS 159 HE3 0.01 -0.02 0.06 -0.04 2.99 2.99 1nscA1 LEU 160 H -0.04 0.65 0.31 -0.55 8.37 8.74 1nscA1 LEU 160 HA 0.01 0.03 0.38 -0.75 4.35 4.01 1nscA1 LEU 160 HB2 -0.03 -0.03 -0.17 -0.04 1.64 1.37 1nscA1 LEU 160 HB3 0.01 -0.02 0.06 -0.04 1.64 1.65 1nscA1 LEU 160 HG 0.00 0.04 -0.28 -0.04 1.64 1.36 1nscA1 LEU 160 HD13 -0.13 -0.01 -0.11 -0.04 0.93 0.64 1nscA1 LEU 160 HD23 0.06 -0.00 -0.15 -0.04 0.89 0.75 1nscA1 GLY 161 H 0.03 0.15 0.13 -0.55 8.43 8.20 1nscA1 GLY 161 HA2 0.02 -0.02 0.28 -0.51 4.01 3.79 1nscA1 GLY 161 HA3 0.01 0.17 0.68 -0.51 4.01 4.36 1nscA1 LYS 162 H -0.01 0.50 -0.21 -0.55 8.42 8.15 1nscA1 LYS 162 HA -0.03 0.26 1.19 -0.75 4.32 4.99 1nscA1 LYS 162 HB2 -0.07 -0.02 -0.18 -0.04 1.87 1.56 1nscA1 LYS 162 HB3 -0.06 -0.08 -0.02 -0.04 1.79 1.58 1nscA1 LYS 162 HG2 -0.04 0.07 -0.15 -0.04 1.46 1.30 1nscA1 LYS 162 HG3 -0.06 -0.07 -0.00 -0.04 1.46 1.29 1nscA1 LYS 162 HD2 -0.04 0.06 -0.06 -0.04 1.69 1.62 1nscA1 LYS 162 HD3 -0.03 -0.00 -0.06 -0.04 1.68 1.54 1nscA1 LYS 162 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 1nscA1 LYS 162 HE3 -0.06 -0.05 0.04 -0.04 2.99 2.88 1nscA1 ILE 163 H -0.07 0.10 0.10 -0.55 8.25 7.83 1nscA1 ILE 163 HA -0.01 0.28 -0.14 -0.75 4.18 3.56 1nscA1 ILE 163 HB -0.10 -0.05 0.08 -0.04 1.89 1.78 1nscA1 ILE 163 HG12 -0.04 -0.02 -0.05 -0.04 1.49 1.35 1nscA1 ILE 163 HG13 -0.12 0.02 -0.02 -0.04 1.21 1.04 1nscA1 ILE 163 HG23 0.01 0.00 -0.18 -0.04 0.93 0.72 1nscA1 ILE 163 HD13 0.15 0.02 -0.15 -0.04 0.88 0.85 1nscA1 PRO 164 HA -0.16 0.08 0.38 -0.51 4.44 4.23 1nscA1 PRO 164 HB2 -0.19 -0.02 0.13 -0.04 2.28 2.16 1nscA1 PRO 164 HB3 -0.27 0.05 -0.05 -0.04 2.02 1.72 1nscA1 PRO 164 HG2 -0.25 0.04 0.01 -0.04 2.03 1.79 1nscA1 PRO 164 HG3 -0.32 0.08 -0.00 -0.04 2.03 1.75 1nscA1 PRO 164 HD2 -0.09 0.02 0.08 -0.04 3.68 3.65 1nscA1 PRO 164 HD3 -0.04 0.15 0.20 -0.04 3.65 3.92 1nscA1 THR 165 H -0.10 0.32 0.26 -0.55 8.28 8.21 1nscA1 THR 165 HA -0.08 0.21 0.92 -0.75 4.39 4.69 1nscA1 THR 165 HB -0.06 -0.01 0.05 -0.04 4.32 4.25 1nscA1 THR 165 HG23 -0.09 0.03 -0.22 -0.04 1.22 0.90 1nscA1 VAL 166 H -0.03 0.50 0.19 -0.55 8.24 8.35 1nscA1 VAL 166 HA 0.05 0.07 0.33 -0.75 4.13 3.83 1nscA1 VAL 166 HB -0.01 -0.09 0.12 -0.04 2.12 2.11 1nscA1 VAL 166 HG13 0.00 0.02 -0.14 -0.04 0.97 0.81 1nscA1 VAL 166 HG23 0.02 0.06 -0.00 -0.04 0.95 0.99 1nscA1 GLU 167 H -0.03 0.02 -0.10 -0.55 8.60 7.95 1nscA1 GLU 167 HA -0.02 0.21 0.47 -0.75 4.29 4.19 1nscA1 GLU 167 HB2 -0.04 -0.07 0.04 -0.04 2.09 1.98 1nscA1 GLU 167 HB3 -0.04 0.04 -0.02 -0.04 1.99 1.93 1nscA1 GLU 167 HG2 -0.03 0.06 -0.01 -0.04 2.34 2.32 1nscA1 GLU 167 HG3 -0.03 -0.08 -0.03 -0.04 2.34 2.16 1nscA1 ASN 168 H -0.06 -0.07 -0.18 -0.55 8.53 7.68 1nscA1 ASN 168 HD21 -0.08 -0.04 0.07 -0.04 7.03 6.93 1nscA1 ASN 168 HD22 -0.09 0.35 0.14 -0.04 7.74 8.10 1nscA1 ASN 168 HA -0.07 0.10 0.53 -0.75 4.76 4.57 1nscA1 ASN 168 HB2 -0.09 -0.15 0.22 -0.04 2.88 2.81 1nscA1 ASN 168 HB3 -0.10 -0.01 -0.04 -0.04 2.79 2.60 1nscA1 SER 169 H -0.08 0.30 -0.25 -0.55 8.46 7.88 1nscA1 SER 169 HA -0.20 0.17 0.40 -0.75 4.49 4.11 1nscA1 SER 169 HB2 -0.17 0.07 -0.03 -0.04 3.95 3.78 1nscA1 SER 169 HB3 -0.39 -0.06 -0.01 -0.04 3.93 3.43 1nscA1 ILE 170 H -0.28 0.47 0.35 -0.55 8.25 8.24 1nscA1 ILE 170 HA -0.08 0.15 0.67 -0.75 4.18 4.17 1nscA1 ILE 170 HB -0.37 -0.04 0.09 -0.04 1.89 1.52 1nscA1 ILE 170 HG12 -0.11 0.03 0.05 -0.04 1.49 1.43 1nscA1 ILE 170 HG13 -0.14 0.11 -0.20 -0.04 1.21 0.95 1nscA1 ILE 170 HG23 -0.42 -0.01 -0.23 -0.04 0.93 0.22 1nscA1 ILE 170 HD13 -0.10 -0.03 -0.05 -0.04 0.88 0.66 1nscA1 PHE 171 H 0.09 0.21 0.05 -0.55 8.34 8.14 1nscA1 PHE 171 HA -0.18 0.14 0.67 -0.75 4.62 4.50 1nscA1 PHE 171 HB2 -0.12 0.00 0.10 -0.04 3.15 3.09 1nscA1 PHE 171 HB3 -0.03 0.01 -0.07 -0.04 3.06 2.93 1nscA1 PHE 171 HD2 -0.35 0.00 -0.15 -0.04 7.28 6.74 1nscA1 PHE 171 HE2 -0.79 0.07 -0.09 -0.04 7.38 6.53 1nscA1 PHE 171 HZ -0.44 -0.05 -0.10 -0.04 7.32 6.69 1nscA1 HIS 172 H -0.05 0.69 0.36 -0.55 8.41 8.86 1nscA1 HIS 172 HA -0.11 0.12 0.58 -0.75 4.63 4.46 1nscA1 HIS 172 HB2 -0.11 0.07 0.04 -0.04 3.26 3.22 1nscA1 HIS 172 HB3 -0.32 -0.04 -0.13 -0.04 3.20 2.67 1nscA1 HIS 172 HD2 -0.09 0.01 -0.36 -0.04 6.97 6.48 1nscA1 HIS 172 HE1 -0.33 -0.04 -0.16 -0.04 7.75 7.18 1nscA1 MET 173 H 0.17 0.30 0.17 -0.55 8.47 8.56 1nscA1 MET 173 HA 0.18 0.09 0.35 -0.75 4.52 4.39 1nscA1 MET 173 HB2 0.16 -0.00 0.06 -0.04 2.15 2.33 1nscA1 MET 173 HB3 0.24 0.19 -0.20 -0.04 2.03 2.22 1nscA1 MET 173 HG2 0.09 -0.09 -0.28 -0.04 2.63 2.31 1nscA1 MET 173 HG3 0.02 0.04 -0.49 -0.04 2.56 2.09 1nscA1 MET 173 HE3 0.13 0.03 -0.33 -0.04 2.10 1.89 1nscA1 ALA 174 H -0.11 0.13 0.10 -0.55 8.40 7.97 1nscA1 ALA 174 HA -1.05 0.22 0.68 -0.75 4.34 3.44 1nscA1 ALA 174 HB3 -0.22 0.00 0.07 -0.04 1.41 1.23 1nscA1 ALA 175 H -0.13 0.75 0.16 -0.55 8.40 8.63 1nscA1 ALA 175 HA -0.27 0.15 0.45 -0.75 4.34 3.92 1nscA1 ALA 175 HB3 -0.05 -0.01 -0.12 -0.04 1.41 1.19 1nscA1 TRP 176 H -0.46 0.72 0.40 -0.55 7.97 8.08 1nscA1 TRP 176 HE1 0.01 0.11 0.01 -0.04 10.20 10.29 1nscA1 TRP 176 HA 0.01 0.23 0.89 -0.75 4.62 5.00 1nscA1 TRP 176 HB2 0.03 0.16 0.33 -0.04 3.23 3.71 1nscA1 TRP 176 HB3 0.01 -0.05 0.20 -0.04 3.23 3.35 1nscA1 TRP 176 HD1 0.02 0.18 0.12 -0.04 7.22 7.50 1nscA1 TRP 176 HE3 0.03 0.03 -0.45 -0.04 7.59 7.16 1nscA1 TRP 176 HZ2 0.01 0.10 -0.33 -0.04 7.44 7.17 1nscA1 TRP 176 HZ3 0.01 0.08 -0.07 -0.04 7.13 7.11 1nscA1 TRP 176 HH2 0.00 -0.04 -0.09 -0.04 7.19 7.02 1nscA1 SER 177 H 0.01 0.21 0.21 -0.55 8.46 8.34 1nscA1 SER 177 HA 0.21 0.14 0.45 -0.75 4.49 4.54 1nscA1 SER 177 HB2 0.47 0.19 0.02 -0.04 3.95 4.59 1nscA1 SER 177 HB3 0.09 -0.04 0.07 -0.04 3.93 4.01 1nscA1 GLY 178 H 0.09 0.22 0.14 -0.55 8.43 8.34 1nscA1 GLY 178 HA2 0.01 0.30 0.91 -0.51 4.01 4.72 1nscA1 GLY 178 HA3 0.11 0.07 0.26 -0.51 4.01 3.94 1nscA1 SER 179 H 0.01 0.66 0.38 -0.55 8.46 8.96 1nscA1 SER 179 HA -0.61 0.14 0.34 -0.75 4.49 3.61 1nscA1 SER 179 HB2 -0.21 -0.01 0.10 -0.04 3.95 3.79 1nscA1 SER 179 HB3 -0.12 -0.07 -0.08 -0.04 3.93 3.62 1nscA1 ALA 180 H -0.18 0.32 0.18 -0.55 8.40 8.17 1nscA1 ALA 180 HA -0.07 0.21 0.54 -0.75 4.34 4.27 1nscA1 ALA 180 HB3 -0.53 0.02 0.01 -0.04 1.41 0.87 1nscA1 CYS 181 H 0.09 0.56 0.32 -0.55 8.50 8.92 1nscA1 CYS 181 HA 0.24 0.11 0.43 -0.75 4.58 4.60 1nscA1 CYS 181 HB2 0.05 0.05 -0.07 -0.04 2.97 2.96 1nscA1 CYS 181 HB3 0.07 0.31 0.09 -0.04 2.97 3.40 1nscA1 HIS 182 H -0.06 0.33 0.18 -0.55 8.41 8.32 1nscA1 HIS 182 HA -0.54 0.25 1.00 -0.75 4.63 4.59 1nscA1 HIS 182 HB2 -1.78 -0.01 -0.15 -0.04 3.26 1.28 1nscA1 HIS 182 HB3 -0.51 0.15 0.12 -0.04 3.20 2.92 1nscA1 HIS 182 HD2 -2.97 -0.01 -0.25 -0.04 6.97 3.69 1nscA1 HIS 182 HE1 -0.18 0.26 -0.53 -0.04 7.75 7.26 1nscA1 ASP 183 H -0.42 0.53 0.26 -0.55 8.40 8.22 1nscA1 ASP 183 HA -0.02 0.32 0.95 -0.75 4.63 5.13 1nscA1 ASP 183 HB2 0.01 -0.03 0.13 -0.04 2.71 2.78 1nscA1 ASP 183 HB3 -0.04 0.06 -0.07 -0.04 2.70 2.61 1nscA1 GLY 184 H -0.20 0.10 -0.14 -0.55 8.43 7.64 1nscA1 GLY 184 HA2 0.16 0.03 0.30 -0.51 4.01 3.99 1nscA1 GLY 184 HA3 0.13 0.22 0.86 -0.51 4.01 4.72 1nscA1 ARG 185 H 0.01 -0.05 -0.37 -0.55 8.46 7.50 1nscA1 ARG 185 HA -0.06 0.30 0.99 -0.75 4.34 4.81 1nscA1 ARG 185 HB2 0.04 -0.10 0.01 -0.04 1.90 1.81 1nscA1 ARG 185 HB3 -0.11 0.02 -0.02 -0.04 1.80 1.65 1nscA1 ARG 185 HG2 -0.30 0.11 -0.24 -0.04 1.67 1.20 1nscA1 ARG 185 HG3 -0.46 -0.04 -0.42 -0.04 1.67 0.71 1nscA1 ARG 185 HD2 -1.04 -0.08 -0.09 -0.04 3.22 1.97 1nscA1 ARG 185 HD3 -0.38 -0.03 -0.07 -0.04 3.22 2.70 1nscA1 GLU 186 H -0.32 0.03 0.17 -0.55 8.60 7.94 1nscA1 GLU 186 HA -0.25 0.20 0.75 -0.75 4.29 4.24 1nscA1 GLU 186 HB2 -0.27 0.12 -0.32 -0.04 2.09 1.58 1nscA1 GLU 186 HB3 -0.70 -0.04 -0.08 -0.04 1.99 1.12 1nscA1 GLU 186 HG2 -0.81 0.05 -0.14 -0.04 2.34 1.40 1nscA1 GLU 186 HG3 -0.66 0.16 0.04 -0.04 2.34 1.84 1nscA1 TRP 187 H -0.03 0.18 0.16 -0.55 7.97 7.74 1nscA1 TRP 187 HE1 0.11 0.02 -0.12 -0.04 10.20 10.17 1nscA1 TRP 187 HA -0.21 0.19 0.88 -0.75 4.62 4.72 1nscA1 TRP 187 HB2 -0.22 -0.03 0.10 -0.04 3.23 3.04 1nscA1 TRP 187 HB3 -0.89 0.11 -0.14 -0.04 3.23 2.26 1nscA1 TRP 187 HD1 0.13 0.00 -0.03 -0.04 7.22 7.29 1nscA1 TRP 187 HE3 -0.06 0.08 -0.19 -0.04 7.59 7.38 1nscA1 TRP 187 HZ2 0.01 0.02 -0.16 -0.04 7.44 7.27 1nscA1 TRP 187 HZ3 0.26 -0.02 -0.28 -0.04 7.13 7.05 1nscA1 TRP 187 HH2 0.15 0.14 -0.29 -0.04 7.19 7.15 1nscA1 THR 188 H -0.05 0.69 0.34 -0.55 8.28 8.71 1nscA1 THR 188 HA 0.04 0.31 0.99 -0.75 4.39 4.98 1nscA1 THR 188 HB 0.01 -0.05 0.05 -0.04 4.32 4.28 1nscA1 THR 188 HG23 0.03 0.01 -0.23 -0.04 1.22 0.99 1nscA1 TYR 189 H 0.08 0.72 0.32 -0.55 8.29 8.86 1nscA1 TYR 189 HA -0.06 0.17 1.07 -0.75 4.56 4.99 1nscA1 TYR 189 HB2 -0.03 0.00 0.02 -0.04 3.06 3.01 1nscA1 TYR 189 HB3 -0.09 0.04 -0.04 -0.04 2.98 2.85 1nscA1 TYR 189 HD2 -0.16 0.05 -0.14 -0.04 7.15 6.85 1nscA1 TYR 189 HE2 -0.16 0.01 -0.13 -0.04 6.85 6.54 1nscA1 ILE 190 H 0.04 0.68 0.33 -0.55 8.25 8.75 1nscA1 ILE 190 HA 0.04 0.36 1.10 -0.75 4.18 4.93 1nscA1 ILE 190 HB -0.04 -0.08 -0.01 -0.04 1.89 1.71 1nscA1 ILE 190 HG12 -0.04 -0.01 -0.23 -0.04 1.49 1.18 1nscA1 ILE 190 HG13 0.01 0.10 -0.37 -0.04 1.21 0.91 1nscA1 ILE 190 HG23 -0.04 0.00 -0.22 -0.04 0.93 0.63 1nscA1 ILE 190 HD13 -0.04 -0.01 -0.39 -0.04 0.88 0.40 1nscA1 GLY 191 H 0.00 0.63 0.38 -0.55 8.43 8.90 1nscA1 GLY 191 HA2 -0.04 0.28 1.07 -0.51 4.01 4.82 1nscA1 GLY 191 HA3 -0.03 0.04 0.28 -0.51 4.01 3.79 1nscA1 VAL 192 H -0.22 0.42 0.40 -0.55 8.24 8.29 1nscA1 VAL 192 HA -0.29 0.48 1.27 -0.75 4.13 4.83 1nscA1 VAL 192 HB -0.60 -0.09 0.09 -0.04 2.12 1.48 1nscA1 VAL 192 HG13 -0.55 0.07 -0.27 -0.04 0.97 0.19 1nscA1 VAL 192 HG23 -0.12 -0.03 -0.30 -0.04 0.95 0.47 1nscA1 ASP 193 H -0.42 0.52 0.32 -0.55 8.40 8.28 1nscA1 ASP 193 HA -1.83 0.10 0.26 -0.75 4.63 2.41 1nscA1 ASP 193 HB2 -0.21 -0.08 0.15 -0.04 2.71 2.53 1nscA1 ASP 193 HB3 -0.42 0.06 -0.11 -0.04 2.70 2.19 1nscA1 GLY 194 H 0.09 0.13 0.10 -0.55 8.43 8.20 1nscA1 GLY 194 HA2 0.07 0.03 0.32 -0.51 4.01 3.92 1nscA1 GLY 194 HA3 0.05 0.25 0.89 -0.51 4.01 4.69 1nscA1 PRO 195 HA 0.13 0.06 0.50 -0.51 4.44 4.62 1nscA1 PRO 195 HB2 0.05 -0.07 -0.03 -0.04 2.28 2.19 1nscA1 PRO 195 HB3 0.06 0.07 0.08 -0.04 2.02 2.18 1nscA1 PRO 195 HG2 0.05 0.01 -0.02 -0.04 2.03 2.03 1nscA1 PRO 195 HG3 0.04 0.08 0.04 -0.04 2.03 2.15 1nscA1 PRO 195 HD2 0.06 0.37 0.18 -0.04 3.68 4.25 1nscA1 PRO 195 HD3 0.06 0.12 0.15 -0.04 3.65 3.94 1nscA1 ASP 196 H 0.05 0.19 0.11 -0.55 8.40 8.21 1nscA1 ASP 196 HA 0.10 0.12 0.34 -0.75 4.63 4.43 1nscA1 ASP 196 HB2 -0.01 -0.02 0.13 -0.04 2.71 2.76 1nscA1 ASP 196 HB3 -0.03 0.02 0.00 -0.04 2.70 2.66 1nscA1 SER 197 H 0.03 0.10 -0.23 -0.55 8.46 7.81 1nscA1 SER 197 HA 0.02 0.25 0.22 -0.75 4.49 4.22 1nscA1 SER 197 HB2 0.01 0.06 0.12 -0.04 3.95 4.10 1nscA1 SER 197 HB3 0.01 0.00 0.07 -0.04 3.93 3.97 1nscA1 ASN 198 H 0.07 0.47 -0.71 -0.55 8.53 7.82 1nscA1 ASN 198 HD21 -0.05 -0.00 0.02 -0.04 7.03 6.96 1nscA1 ASN 198 HD22 -0.02 -0.04 0.01 -0.04 7.74 7.65 1nscA1 ASN 198 HA 0.02 0.02 0.63 -0.75 4.76 4.69 1nscA1 ASN 198 HB2 0.01 0.01 -0.46 -0.04 2.88 2.40 1nscA1 ASN 198 HB3 0.02 -0.04 0.08 -0.04 2.79 2.81 1nscA1 ALA 199 H 0.09 -0.06 -0.02 -0.55 8.40 7.86 1nscA1 ALA 199 HA 0.08 0.16 0.57 -0.75 4.34 4.39 1nscA1 ALA 199 HB3 0.17 -0.03 -0.06 -0.04 1.41 1.45 1nscA1 LEU 200 H -0.14 0.47 0.28 -0.55 8.37 8.44 1nscA1 LEU 200 HA 0.04 0.14 0.97 -0.75 4.35 4.75 1nscA1 LEU 200 HB2 -0.01 -0.00 -0.33 -0.04 1.64 1.26 1nscA1 LEU 200 HB3 -0.05 -0.03 0.05 -0.04 1.64 1.57 1nscA1 LEU 200 HG 0.03 -0.03 -0.08 -0.04 1.64 1.52 1nscA1 LEU 200 HD13 0.01 -0.00 -0.13 -0.04 0.93 0.77 1nscA1 LEU 200 HD23 0.16 0.01 -0.04 -0.04 0.89 0.97 1nscA1 ILE 201 H 0.07 0.51 0.29 -0.55 8.25 8.58 1nscA1 ILE 201 HA -0.05 0.14 0.67 -0.75 4.18 4.18 1nscA1 ILE 201 HB 0.13 -0.09 0.17 -0.04 1.89 2.06 1nscA1 ILE 201 HG12 0.05 -0.05 -0.12 -0.04 1.49 1.33 1nscA1 ILE 201 HG13 0.06 -0.01 -0.12 -0.04 1.21 1.10 1nscA1 ILE 201 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.60 1nscA1 ILE 201 HD13 -0.05 0.02 -0.21 -0.04 0.88 0.59 1nscA1 LYS 202 H -0.03 0.67 0.43 -0.55 8.42 8.94 1nscA1 LYS 202 HA 0.05 0.24 1.09 -0.75 4.32 4.95 1nscA1 LYS 202 HB2 0.05 -0.02 0.08 -0.04 1.87 1.94 1nscA1 LYS 202 HB3 0.10 0.00 0.08 -0.04 1.79 1.93 1nscA1 LYS 202 HG2 0.00 0.00 -0.13 -0.04 1.46 1.29 1nscA1 LYS 202 HG3 -0.05 0.06 -0.28 -0.04 1.46 1.16 1nscA1 LYS 202 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.55 1nscA1 LYS 202 HD3 -0.06 -0.05 -0.08 -0.04 1.68 1.45 1nscA1 LYS 202 HE2 -0.12 -0.02 -0.13 -0.04 2.99 2.68 1nscA1 LYS 202 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.84 1nscA1 ILE 203 H 0.09 0.58 0.37 -0.55 8.25 8.74 1nscA1 ILE 203 HA 0.07 0.30 1.01 -0.75 4.18 4.80 1nscA1 ILE 203 HB 0.05 0.00 0.05 -0.04 1.89 1.95 1nscA1 ILE 203 HG12 0.00 0.01 -0.25 -0.04 1.49 1.21 1nscA1 ILE 203 HG13 0.02 -0.09 -0.58 -0.04 1.21 0.52 1nscA1 ILE 203 HG23 0.04 -0.02 -0.23 -0.04 0.93 0.67 1nscA1 ILE 203 HD13 -0.02 -0.02 -0.32 -0.04 0.88 0.48 1nscA1 LYS 204 H 0.12 0.61 0.39 -0.55 8.42 8.98 1nscA1 LYS 204 HA 0.01 0.24 0.99 -0.75 4.32 4.81 1nscA1 LYS 204 HB2 -0.01 -0.04 -0.16 -0.04 1.87 1.61 1nscA1 LYS 204 HB3 0.20 -0.10 0.02 -0.04 1.79 1.87 1nscA1 LYS 204 HG2 -0.13 0.11 -0.49 -0.04 1.46 0.91 1nscA1 LYS 204 HG3 -0.81 -0.06 -0.52 -0.04 1.46 0.03 1nscA1 LYS 204 HD2 -0.33 -0.02 -0.12 -0.04 1.69 1.18 1nscA1 LYS 204 HD3 -0.14 -0.09 -0.13 -0.04 1.68 1.28 1nscA1 LYS 204 HE2 -0.22 0.02 -0.11 -0.04 2.99 2.64 1nscA1 LYS 204 HE3 -0.83 -0.02 -0.12 -0.04 2.99 1.98 1nscA1 TYR 205 H 0.13 0.71 0.15 -0.55 8.29 8.73 1nscA1 TYR 205 HA 0.02 0.15 0.88 -0.75 4.56 4.85 1nscA1 TYR 205 HB2 0.01 -0.04 -0.18 -0.04 3.06 2.82 1nscA1 TYR 205 HB3 0.03 0.03 0.07 -0.04 2.98 3.07 1nscA1 TYR 205 HD2 0.00 0.04 -0.11 -0.04 7.15 7.04 1nscA1 TYR 205 HE2 0.00 0.01 -0.13 -0.04 6.85 6.70 1nscA1 GLY 206 H -0.10 0.65 0.17 -0.55 8.43 8.61 1nscA1 GLY 206 HA2 0.13 -0.02 0.36 -0.51 4.01 3.97 1nscA1 GLY 206 HA3 -0.03 -0.01 0.61 -0.51 4.01 4.07 1nscA1 GLU 207 H 0.03 0.11 0.22 -0.55 8.60 8.42 1nscA1 GLU 207 HA -0.01 0.18 0.59 -0.75 4.29 4.30 1nscA1 GLU 207 HB2 0.03 -0.01 0.08 -0.04 2.09 2.14 1nscA1 GLU 207 HB3 0.02 0.02 0.09 -0.04 1.99 2.07 1nscA1 GLU 207 HG2 0.04 -0.07 0.01 -0.04 2.34 2.28 1nscA1 GLU 207 HG3 0.03 0.00 0.02 -0.04 2.34 2.35 1nscA1 ALA 208 H 0.02 0.37 -0.09 -0.55 8.40 8.14 1nscA1 ALA 208 HA -0.01 0.19 0.77 -0.75 4.34 4.54 1nscA1 ALA 208 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 1nscA1 TYR 209 H 0.17 0.14 0.21 -0.55 8.29 8.26 1nscA1 TYR 209 HA 0.08 0.14 0.82 -0.75 4.56 4.85 1nscA1 TYR 209 HB2 0.05 -0.03 0.18 -0.04 3.06 3.21 1nscA1 TYR 209 HB3 0.04 0.01 0.07 -0.04 2.98 3.07 1nscA1 TYR 209 HD2 0.05 -0.02 0.02 -0.04 7.15 7.16 1nscA1 TYR 209 HE2 0.04 -0.01 0.01 -0.04 6.85 6.84 1nscA1 THR 210 H 0.12 0.58 0.41 -0.55 8.28 8.84 1nscA1 THR 210 HA 0.08 0.16 0.93 -0.75 4.39 4.81 1nscA1 THR 210 HB 0.03 0.00 -0.08 -0.04 4.32 4.23 1nscA1 THR 210 HG23 0.10 0.01 -0.20 -0.04 1.22 1.09 1nscA1 ASP 211 H 0.09 0.27 0.34 -0.55 8.40 8.55 1nscA1 ASP 211 HA 0.04 0.11 0.64 -0.75 4.63 4.67 1nscA1 ASP 211 HB2 0.02 0.17 -0.34 -0.04 2.71 2.51 1nscA1 ASP 211 HB3 0.02 -0.05 -0.07 -0.04 2.70 2.57 1nscA1 THR 212 H 0.03 0.30 0.26 -0.55 8.28 8.32 1nscA1 THR 212 HA 0.06 0.29 0.84 -0.75 4.39 4.83 1nscA1 THR 212 HB 0.07 0.09 0.13 -0.04 4.32 4.57 1nscA1 THR 212 HG23 0.05 -0.03 -0.16 -0.04 1.22 1.05 1nscA1 TYR 213 H 0.12 0.51 0.30 -0.55 8.29 8.67 1nscA1 TYR 213 HA -0.15 0.14 0.83 -0.75 4.56 4.62 1nscA1 TYR 213 HB2 -0.05 -0.00 -0.20 -0.04 3.06 2.77 1nscA1 TYR 213 HB3 -0.02 -0.06 0.02 -0.04 2.98 2.88 1nscA1 TYR 213 HD2 0.00 -0.00 -0.13 -0.04 7.15 6.98 1nscA1 TYR 213 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.79 1nscA1 HIS 214 H -0.67 0.15 0.12 -0.55 8.41 7.46 1nscA1 HIS 214 HA -0.03 0.18 0.67 -0.75 4.63 4.70 1nscA1 HIS 214 HB2 -0.16 0.01 -0.03 -0.04 3.26 3.04 1nscA1 HIS 214 HB3 -0.05 0.07 0.06 -0.04 3.20 3.23 1nscA1 HIS 214 HD2 -0.04 0.02 -0.24 -0.04 6.97 6.67 1nscA1 HIS 214 HE1 -0.04 0.00 -0.02 -0.04 7.75 7.65 1nscA1 SER 215 H 0.08 0.29 0.19 -0.55 8.46 8.48 1nscA1 SER 215 HA 0.01 0.00 0.45 -0.75 4.49 4.20 1nscA1 SER 215 HB2 0.03 0.16 0.13 -0.04 3.95 4.22 1nscA1 SER 215 HB3 0.01 0.11 0.14 -0.04 3.93 4.15 1nscA1 TYR 216 H -0.33 0.04 0.17 -0.55 8.29 7.62 1nscA1 TYR 216 HA 0.04 0.28 0.92 -0.75 4.56 5.04 1nscA1 TYR 216 HB2 0.08 0.03 0.04 -0.04 3.06 3.17 1nscA1 TYR 216 HB3 0.06 0.06 -0.06 -0.04 2.98 3.00 1nscA1 TYR 216 HD2 0.14 0.07 -0.16 -0.04 7.15 7.16 1nscA1 TYR 216 HE2 0.04 0.07 -0.10 -0.04 6.85 6.81 1nscA1 ALA 217 H -0.32 -0.15 0.05 -0.55 8.40 7.43 1nscA1 ALA 217 HA 0.03 0.30 0.70 -0.75 4.34 4.63 1nscA1 ALA 217 HB3 -0.09 -0.00 -0.13 -0.04 1.41 1.15 1nscA1 ASN 218 H -0.07 -0.11 -0.11 -0.55 8.53 7.70 1nscA1 ASN 218 HD21 0.00 -0.03 0.03 -0.04 7.03 7.00 1nscA1 ASN 218 HD22 0.00 0.44 0.29 -0.04 7.74 8.43 1nscA1 ASN 218 HA -0.01 0.01 0.21 -0.75 4.76 4.22 1nscA1 ASN 218 HB2 0.00 0.09 -0.12 -0.04 2.88 2.81 1nscA1 ASN 218 HB3 0.00 0.04 0.29 -0.04 2.79 3.08 1nscA1 ASN 219 H -0.05 -0.08 -0.40 -0.55 8.53 7.45 1nscA1 ASN 219 HD21 -0.01 -0.06 -0.07 -0.04 7.03 6.85 1nscA1 ASN 219 HD22 -0.01 0.02 -0.11 -0.04 7.74 7.60 1nscA1 ASN 219 HA -0.00 0.14 0.60 -0.75 4.76 4.74 1nscA1 ASN 219 HB2 -0.02 0.19 -0.37 -0.04 2.88 2.64 1nscA1 ASN 219 HB3 -0.03 -0.18 -0.06 -0.04 2.79 2.48 1nscA1 ILE 220 H 0.04 0.62 0.08 -0.55 8.25 8.43 1nscA1 ILE 220 HA 0.19 0.05 0.40 -0.75 4.18 4.06 1nscA1 ILE 220 HB 0.00 0.15 0.04 -0.04 1.89 2.04 1nscA1 ILE 220 HG12 -0.11 -0.04 0.03 -0.04 1.49 1.33 1nscA1 ILE 220 HG13 -0.03 -0.11 -0.16 -0.04 1.21 0.87 1nscA1 ILE 220 HG23 -0.07 0.01 -0.07 -0.04 0.93 0.76 1nscA1 ILE 220 HD13 -0.08 0.00 -0.05 -0.04 0.88 0.71 1nscA1 LEU 221 H 0.11 -0.04 -0.01 -0.55 8.37 7.89 1nscA1 LEU 221 HA -0.03 0.26 0.69 -0.75 4.35 4.51 1nscA1 LEU 221 HB2 -0.02 -0.18 0.03 -0.04 1.64 1.43 1nscA1 LEU 221 HB3 0.06 -0.07 -0.08 -0.04 1.64 1.52 1nscA1 LEU 221 HG 0.03 0.05 -0.33 -0.04 1.64 1.34 1nscA1 LEU 221 HD13 0.04 0.03 -0.09 -0.04 0.93 0.88 1nscA1 LEU 221 HD23 0.10 -0.02 -0.40 -0.04 0.89 0.53 1nscA1 ARG 222 H 0.03 0.52 0.37 -0.55 8.46 8.82 1nscA1 ARG 222 HA 0.13 0.04 0.55 -0.75 4.34 4.30 1nscA1 ARG 222 HB2 0.19 -0.05 0.05 -0.04 1.90 2.06 1nscA1 ARG 222 HB3 0.28 0.12 -0.50 -0.04 1.80 1.66 1nscA1 ARG 222 HG2 0.04 0.10 -0.06 -0.04 1.67 1.71 1nscA1 ARG 222 HG3 0.05 -0.07 -0.16 -0.04 1.67 1.45 1nscA1 ARG 222 HD2 0.09 -0.05 -0.07 -0.04 3.22 3.14 1nscA1 ARG 222 HD3 0.07 0.19 -0.06 -0.04 3.22 3.38 1nscA1 THR 223 H 0.07 0.15 0.08 -0.55 8.28 8.03 1nscA1 THR 223 HA -0.06 0.21 0.75 -0.75 4.39 4.53 1nscA1 THR 223 HB -0.05 -0.01 -0.39 -0.04 4.32 3.82 1nscA1 THR 223 HG23 -0.04 0.01 -0.31 -0.04 1.22 0.84 1nscA1 GLN 224 H -0.10 0.16 0.16 -0.55 8.47 8.14 1nscA1 GLN 224 HE21 -0.04 0.17 0.08 -0.04 6.97 7.14 1nscA1 GLN 224 HE22 -0.10 0.03 -0.12 -0.04 7.69 7.47 1nscA1 GLN 224 HA -0.05 -0.03 0.13 -0.75 4.36 3.66 1nscA1 GLN 224 HB2 -0.16 0.01 0.20 -0.04 2.15 2.15 1nscA1 GLN 224 HB3 -0.09 0.23 0.03 -0.04 2.02 2.15 1nscA1 GLN 224 HG2 -0.08 -0.02 0.06 -0.04 2.40 2.32 1nscA1 GLN 224 HG3 -0.13 0.07 0.18 -0.04 2.39 2.47 1nscA1 GLU 225 H -0.09 0.30 0.12 -0.55 8.60 8.37 1nscA1 GLU 225 HA -0.02 0.01 0.34 -0.75 4.29 3.86 1nscA1 GLU 225 HB2 0.16 0.19 0.33 -0.04 2.09 2.72 1nscA1 GLU 225 HB3 0.26 -0.04 0.21 -0.04 1.99 2.38 1nscA1 GLU 225 HG2 0.12 0.11 -0.36 -0.04 2.34 2.17 1nscA1 GLU 225 HG3 0.33 -0.03 0.02 -0.04 2.34 2.62 1nscA1 SER 226 H -0.45 0.16 -0.02 -0.55 8.46 7.61 1nscA1 SER 226 HA -0.78 0.05 0.33 -0.75 4.49 3.33 1nscA1 SER 226 HB2 0.03 -0.08 0.30 -0.04 3.95 4.16 1nscA1 SER 226 HB3 0.05 0.16 0.13 -0.04 3.93 4.23 1nscA1 ALA 227 H -0.07 0.18 0.25 -0.55 8.40 8.21 1nscA1 ALA 227 HA -0.13 0.01 0.52 -0.75 4.34 3.98 1nscA1 ALA 227 HB3 0.17 0.05 0.36 -0.04 1.41 1.94 1nscA1 CYS 228 H -0.04 0.19 0.18 -0.55 8.50 8.28 1nscA1 CYS 228 HA -0.02 0.17 0.82 -0.75 4.58 4.79 1nscA1 CYS 228 HB2 0.01 -0.07 -0.02 -0.04 2.97 2.85 1nscA1 CYS 228 HB3 -0.04 -0.01 0.04 -0.04 2.97 2.92 1nscA1 ASN 229 H 0.05 0.40 0.22 -0.55 8.53 8.65 1nscA1 ASN 229 HD21 -0.02 0.47 -0.20 -0.04 7.03 7.24 1nscA1 ASN 229 HD22 -0.05 -0.10 -0.22 -0.04 7.74 7.34 1nscA1 ASN 229 HA 0.11 0.16 0.97 -0.75 4.76 5.24 1nscA1 ASN 229 HB2 -0.20 -0.02 0.02 -0.04 2.88 2.64 1nscA1 ASN 229 HB3 -0.51 -0.00 -0.11 -0.04 2.79 2.13 1nscA1 CYS 230 H 0.21 0.22 0.14 -0.55 8.50 8.51 1nscA1 CYS 230 HA 0.13 0.43 1.11 -0.75 4.58 5.50 1nscA1 CYS 230 HB2 0.00 0.08 -0.01 -0.04 2.97 3.00 1nscA1 CYS 230 HB3 -0.09 -0.06 -0.26 -0.04 2.97 2.52 1nscA1 ILE 231 H 0.00 0.73 0.21 -0.55 8.25 8.64 1nscA1 ILE 231 HA -0.42 0.25 0.80 -0.75 4.18 4.06 1nscA1 ILE 231 HB -0.38 0.01 -0.10 -0.04 1.89 1.39 1nscA1 ILE 231 HG12 -0.14 -0.00 -0.08 -0.04 1.49 1.23 1nscA1 ILE 231 HG13 -0.34 -0.01 0.18 -0.04 1.21 1.00 1nscA1 ILE 231 HG23 0.19 0.01 0.04 -0.04 0.93 1.14 1nscA1 ILE 231 HD13 -0.07 -0.01 0.06 -0.04 0.88 0.82 1nscA1 GLY 232 H -0.88 0.71 0.20 -0.55 8.43 7.91 1nscA1 GLY 232 HA2 -0.43 0.04 0.31 -0.51 4.01 3.42 1nscA1 GLY 232 HA3 -0.35 0.05 0.28 -0.51 4.01 3.48 1nscA1 GLY 233 H -0.57 0.11 -0.34 -0.55 8.43 7.08 1nscA1 GLY 233 HA2 -1.45 -0.07 0.33 -0.51 4.01 2.31 1nscA1 GLY 233 HA3 -2.08 0.19 0.66 -0.51 4.01 2.27 1nscA1 ASP 234 H -0.40 0.51 -0.30 -0.55 8.40 7.66 1nscA1 ASP 234 HA -0.32 0.18 0.85 -0.75 4.63 4.59 1nscA1 ASP 234 HB2 -0.04 0.08 0.18 -0.04 2.71 2.88 1nscA1 ASP 234 HB3 -0.33 -0.03 -0.03 -0.04 2.70 2.27 1nscA1 CYS 235 H -0.25 0.82 0.37 -0.55 8.50 8.89 1nscA1 CYS 235 HA 0.03 0.41 1.08 -0.75 4.58 5.34 1nscA1 CYS 235 HB2 -0.10 -0.04 -0.15 -0.04 2.97 2.64 1nscA1 CYS 235 HB3 -0.03 -0.08 -0.33 -0.04 2.97 2.50 1nscA1 TYR 236 H 0.07 0.05 0.14 -0.55 8.29 8.00 1nscA1 TYR 236 HA -0.01 0.42 0.15 -0.75 4.56 4.37 1nscA1 TYR 236 HB2 -0.04 0.03 0.07 -0.04 3.06 3.07 1nscA1 TYR 236 HB3 0.07 -0.02 -0.17 -0.04 2.98 2.81 1nscA1 TYR 236 HD2 0.01 0.09 -0.15 -0.04 7.15 7.05 1nscA1 TYR 236 HE2 -0.02 0.03 -0.13 -0.04 6.85 6.69 1nscA1 LEU 237 H 0.13 0.49 0.29 -0.55 8.37 8.74 1nscA1 LEU 237 HA -0.00 0.14 0.98 -0.75 4.35 4.71 1nscA1 LEU 237 HB2 -0.05 -0.02 -0.29 -0.04 1.64 1.24 1nscA1 LEU 237 HB3 -0.09 -0.01 -0.00 -0.04 1.64 1.49 1nscA1 LEU 237 HG -0.16 0.21 -0.41 -0.04 1.64 1.24 1nscA1 LEU 237 HD13 -0.10 -0.03 -0.01 -0.04 0.93 0.75 1nscA1 LEU 237 HD23 -0.11 -0.02 -0.22 -0.04 0.89 0.50 1nscA1 MET 238 H -0.19 0.17 0.16 -0.55 8.47 8.05 1nscA1 MET 238 HA -1.19 0.22 0.88 -0.75 4.52 3.68 1nscA1 MET 238 HB2 -0.64 -0.01 0.00 -0.04 2.15 1.45 1nscA1 MET 238 HB3 -0.28 -0.05 0.05 -0.04 2.03 1.71 1nscA1 MET 238 HG2 -0.47 0.24 -0.01 -0.04 2.63 2.35 1nscA1 MET 238 HG3 -0.55 -0.02 -0.12 -0.04 2.56 1.83 1nscA1 MET 238 HE3 -0.10 -0.05 -0.45 -0.04 2.10 1.46 1nscA1 ILE 239 H -0.39 0.76 0.42 -0.55 8.25 8.49 1nscA1 ILE 239 HA -0.12 0.22 0.84 -0.75 4.18 4.36 1nscA1 ILE 239 HB -0.03 0.01 0.08 -0.04 1.89 1.91 1nscA1 ILE 239 HG12 -0.28 -0.00 -0.17 -0.04 1.49 1.00 1nscA1 ILE 239 HG13 -0.09 -0.03 -0.13 -0.04 1.21 0.92 1nscA1 ILE 239 HG23 -0.17 -0.02 -0.26 -0.04 0.93 0.44 1nscA1 ILE 239 HD13 -0.19 -0.02 -0.16 -0.04 0.88 0.47 1nscA1 THR 240 H -0.02 0.56 0.37 -0.55 8.28 8.63 1nscA1 THR 240 HA 0.08 0.16 0.58 -0.75 4.39 4.46 1nscA1 THR 240 HB -0.06 -0.06 -0.31 -0.04 4.32 3.84 1nscA1 THR 240 HG23 -0.04 -0.01 -0.18 -0.04 1.22 0.94 1nscA1 ASP 241 H -0.06 0.44 0.07 -0.55 8.40 8.31 1nscA1 ASP 241 HA -0.13 0.28 0.54 -0.75 4.63 4.57 1nscA1 ASP 241 HB2 -0.67 0.04 -0.36 -0.04 2.71 1.68 1nscA1 ASP 241 HB3 -0.98 0.07 -0.05 -0.04 2.70 1.70 1nscA1 GLY 242 H -0.08 0.61 0.14 -0.55 8.43 8.56 1nscA1 GLY 242 HA2 -0.04 -0.04 0.33 -0.51 4.01 3.76 1nscA1 GLY 242 HA3 -0.05 0.29 0.99 -0.51 4.01 4.73 1nscA1 SER 243 H -0.00 0.32 0.18 -0.55 8.46 8.41 1nscA1 SER 243 HA -0.00 0.02 0.34 -0.75 4.49 4.09 1nscA1 SER 243 HB2 0.01 0.06 0.08 -0.04 3.95 4.07 1nscA1 SER 243 HB3 0.02 -0.05 0.03 -0.04 3.93 3.90 1nscA1 ALA 244 H 0.01 0.16 0.14 -0.55 8.40 8.16 1nscA1 ALA 244 HA 0.15 0.15 0.33 -0.75 4.34 4.21 1nscA1 ALA 244 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1nscA1 SER 245 H 0.00 -0.06 -0.49 -0.55 8.46 7.37 1nscA1 SER 245 HA -0.11 0.29 0.69 -0.75 4.49 4.60 1nscA1 SER 245 HB2 -0.03 -0.07 -0.03 -0.04 3.95 3.78 1nscA1 SER 245 HB3 -0.05 0.02 0.11 -0.04 3.93 3.97 1nscA1 GLY 246 H 0.03 0.42 -0.53 -0.55 8.43 7.80 1nscA1 GLY 246 HA2 -0.09 0.17 0.69 -0.51 4.01 4.27 1nscA1 GLY 246 HA3 0.04 -0.11 0.26 -0.51 4.01 3.69 1nscA1 ILE 247 H 0.10 0.03 0.15 -0.55 8.25 7.98 1nscA1 ILE 247 HA 0.22 0.44 0.65 -0.75 4.18 4.74 1nscA1 ILE 247 HB 0.09 -0.08 0.21 -0.04 1.89 2.06 1nscA1 ILE 247 HG12 0.17 0.07 0.02 -0.04 1.49 1.71 1nscA1 ILE 247 HG13 0.22 -0.11 -0.01 -0.04 1.21 1.27 1nscA1 ILE 247 HG23 0.08 0.01 -0.04 -0.04 0.93 0.95 1nscA1 ILE 247 HD13 0.08 -0.01 0.02 -0.04 0.88 0.93 1nscA1 SER 248 H 0.01 0.67 0.22 -0.55 8.46 8.82 1nscA1 SER 248 HA -0.06 0.20 0.60 -0.75 4.49 4.48 1nscA1 SER 248 HB2 -0.79 -0.09 0.04 -0.04 3.95 3.06 1nscA1 SER 248 HB3 -0.24 -0.03 -0.18 -0.04 3.93 3.44 1nscA1 LYS 249 H 0.07 0.18 0.10 -0.55 8.42 8.21 1nscA1 LYS 249 HA 0.05 0.25 0.79 -0.75 4.32 4.66 1nscA1 LYS 249 HB2 0.15 -0.06 0.13 -0.04 1.87 2.05 1nscA1 LYS 249 HB3 0.08 0.09 0.02 -0.04 1.79 1.94 1nscA1 LYS 249 HG2 0.07 0.23 -0.06 -0.04 1.46 1.66 1nscA1 LYS 249 HG3 0.08 -0.11 -0.04 -0.04 1.46 1.35 1nscA1 LYS 249 HD2 0.11 -0.02 -0.01 -0.04 1.69 1.72 1nscA1 LYS 249 HD3 0.09 0.03 -0.03 -0.04 1.68 1.73 1nscA1 LYS 249 HE2 0.06 -0.03 -0.13 -0.04 2.99 2.85 1nscA1 LYS 249 HE3 0.07 -0.03 -0.05 -0.04 2.99 2.94 1nscA1 CYS 250 H 0.04 0.10 0.19 -0.55 8.50 8.27 1nscA1 CYS 250 HA 0.03 0.09 0.77 -0.75 4.58 4.72 1nscA1 CYS 250 HB2 -0.14 0.15 0.18 -0.04 2.97 3.12 1nscA1 CYS 250 HB3 -0.03 0.13 0.07 -0.04 2.97 3.11 1nscA1 ARG 251 H -0.15 0.63 0.40 -0.55 8.46 8.78 1nscA1 ARG 251 HA -0.16 0.23 0.76 -0.75 4.34 4.42 1nscA1 ARG 251 HB2 -0.32 -0.10 -0.07 -0.04 1.90 1.37 1nscA1 ARG 251 HB3 -0.47 0.01 0.04 -0.04 1.80 1.34 1nscA1 ARG 251 HG2 -0.75 0.08 -0.04 -0.04 1.67 0.91 1nscA1 ARG 251 HG3 -0.52 0.02 -0.37 -0.04 1.67 0.76 1nscA1 ARG 251 HD2 -0.72 -0.05 -0.12 -0.04 3.22 2.29 1nscA1 ARG 251 HD3 -1.03 -0.03 -0.11 -0.04 3.22 2.01 1nscA1 PHE 252 H 0.03 0.65 0.31 -0.55 8.34 8.79 1nscA1 PHE 252 HA -0.09 0.31 1.05 -0.75 4.62 5.14 1nscA1 PHE 252 HB2 -0.01 -0.01 -0.03 -0.04 3.15 3.06 1nscA1 PHE 252 HB3 0.04 0.01 -0.16 -0.04 3.06 2.91 1nscA1 PHE 252 HD2 -0.00 -0.02 -0.37 -0.04 7.28 6.85 1nscA1 PHE 252 HE2 -0.03 0.01 -0.26 -0.04 7.38 7.05 1nscA1 PHE 252 HZ -0.03 0.00 -0.23 -0.04 7.32 7.02 1nscA1 LEU 253 H -0.07 0.66 0.32 -0.55 8.37 8.73 1nscA1 LEU 253 HA -0.13 0.23 0.99 -0.75 4.35 4.68 1nscA1 LEU 253 HB2 -0.17 -0.03 0.03 -0.04 1.64 1.42 1nscA1 LEU 253 HB3 -0.18 0.01 -0.06 -0.04 1.64 1.36 1nscA1 LEU 253 HG -0.39 0.00 -0.21 -0.04 1.64 0.99 1nscA1 LEU 253 HD13 -0.40 -0.01 -0.17 -0.04 0.93 0.31 1nscA1 LEU 253 HD23 -0.67 0.02 -0.09 -0.04 0.89 0.11 1nscA1 LYS 254 H -0.12 0.70 0.29 -0.55 8.42 8.73 1nscA1 LYS 254 HA -0.54 0.19 0.68 -0.75 4.32 3.90 1nscA1 LYS 254 HB2 -0.21 0.01 -0.11 -0.04 1.87 1.52 1nscA1 LYS 254 HB3 -0.17 -0.08 0.11 -0.04 1.79 1.61 1nscA1 LYS 254 HG2 -0.36 -0.03 -0.24 -0.04 1.46 0.79 1nscA1 LYS 254 HG3 -1.01 0.01 -0.11 -0.04 1.46 0.32 1nscA1 LYS 254 HD2 -0.07 0.01 -0.12 -0.04 1.69 1.47 1nscA1 LYS 254 HD3 -0.11 0.00 -0.15 -0.04 1.68 1.38 1nscA1 LYS 254 HE2 -0.16 -0.03 -0.11 -0.04 2.99 2.65 1nscA1 LYS 254 HE3 -0.11 0.01 -0.08 -0.04 2.99 2.77 1nscA1 ILE 255 H -0.32 0.60 0.25 -0.55 8.25 8.23 1nscA1 ILE 255 HA -0.15 0.23 0.67 -0.75 4.18 4.18 1nscA1 ILE 255 HB -0.14 0.01 -0.08 -0.04 1.89 1.64 1nscA1 ILE 255 HG12 -0.10 -0.00 -0.41 -0.04 1.49 0.94 1nscA1 ILE 255 HG13 -0.14 -0.04 -0.57 -0.04 1.21 0.42 1nscA1 ILE 255 HG23 -0.10 -0.04 -0.47 -0.04 0.93 0.27 1nscA1 ILE 255 HD13 -0.08 -0.01 -0.29 -0.04 0.88 0.46 1nscA1 ARG 256 H -0.17 0.80 0.22 -0.55 8.46 8.75 1nscA1 ARG 256 HA -0.28 0.27 0.97 -0.75 4.34 4.55 1nscA1 ARG 256 HB2 -0.21 -0.01 -0.13 -0.04 1.90 1.50 1nscA1 ARG 256 HB3 -0.16 0.03 0.09 -0.04 1.80 1.71 1nscA1 ARG 256 HG2 -0.19 -0.03 -0.11 -0.04 1.67 1.30 1nscA1 ARG 256 HG3 -0.36 0.18 0.04 -0.04 1.67 1.49 1nscA1 ARG 256 HD2 -0.21 0.00 -0.09 -0.04 3.22 2.88 1nscA1 ARG 256 HD3 -0.12 -0.01 -0.05 -0.04 3.22 2.99 1nscA1 GLU 257 H -0.35 0.25 0.10 -0.55 8.60 8.06 1nscA1 GLU 257 HA -1.48 -0.01 0.25 -0.75 4.29 2.29 1nscA1 GLU 257 HB2 -0.21 0.13 -0.15 -0.04 2.09 1.82 1nscA1 GLU 257 HB3 -0.35 0.02 0.16 -0.04 1.99 1.78 1nscA1 GLU 257 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 1nscA1 GLU 257 HG3 -0.07 -0.02 -0.04 -0.04 2.34 2.17 1nscA1 GLY 258 H -0.39 0.03 -0.39 -0.55 8.43 7.12 1nscA1 GLY 258 HA2 -0.04 -0.03 0.07 -0.51 4.01 3.49 1nscA1 GLY 258 HA3 -0.07 0.16 0.48 -0.51 4.01 4.06 1nscA1 ARG 259 H -0.16 0.48 -0.39 -0.55 8.46 7.83 1nscA1 ARG 259 HA -0.04 0.17 0.85 -0.75 4.34 4.57 1nscA1 ARG 259 HB2 -0.08 0.07 -0.02 -0.04 1.90 1.83 1nscA1 ARG 259 HB3 -0.04 0.04 -0.07 -0.04 1.80 1.69 1nscA1 ARG 259 HG2 -0.01 0.12 -0.13 -0.04 1.67 1.61 1nscA1 ARG 259 HG3 -0.05 -0.02 -0.47 -0.04 1.67 1.09 1nscA1 ARG 259 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.08 1nscA1 ARG 259 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1nscA1 ILE 260 H -0.02 0.17 0.08 -0.55 8.25 7.92 1nscA1 ILE 260 HA -0.08 0.11 0.52 -0.75 4.18 3.98 1nscA1 ILE 260 HB 0.02 0.02 0.12 -0.04 1.89 2.01 1nscA1 ILE 260 HG12 -0.07 -0.00 -0.17 -0.04 1.49 1.21 1nscA1 ILE 260 HG13 -0.02 -0.05 -0.11 -0.04 1.21 0.98 1nscA1 ILE 260 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.73 1nscA1 ILE 260 HD13 0.09 0.02 -0.19 -0.04 0.88 0.76 1nscA1 ILE 261 H -0.10 0.70 0.46 -0.55 8.25 8.76 1nscA1 ILE 261 HA -0.04 0.21 0.98 -0.75 4.18 4.58 1nscA1 ILE 261 HB -0.06 -0.02 0.08 -0.04 1.89 1.85 1nscA1 ILE 261 HG12 -0.15 -0.00 -0.17 -0.04 1.49 1.13 1nscA1 ILE 261 HG13 -0.12 0.03 -0.25 -0.04 1.21 0.83 1nscA1 ILE 261 HG23 -0.08 0.02 -0.15 -0.04 0.93 0.69 1nscA1 ILE 261 HD13 -0.13 -0.01 -0.13 -0.04 0.88 0.57 1nscA1 LYS 262 H -0.06 0.25 0.20 -0.55 8.42 8.25 1nscA1 LYS 262 HA 0.01 0.09 0.41 -0.75 4.32 4.08 1nscA1 LYS 262 HB2 -0.03 0.08 -0.25 -0.04 1.87 1.63 1nscA1 LYS 262 HB3 -0.03 -0.09 -0.08 -0.04 1.79 1.55 1nscA1 LYS 262 HG2 0.05 0.08 -0.10 -0.04 1.46 1.45 1nscA1 LYS 262 HG3 0.03 -0.00 0.15 -0.04 1.46 1.60 1nscA1 LYS 262 HD2 0.01 0.00 -0.02 -0.04 1.69 1.65 1nscA1 LYS 262 HD3 0.03 -0.04 -0.08 -0.04 1.68 1.56 1nscA1 LYS 262 HE2 0.05 0.07 0.03 -0.04 2.99 3.10 1nscA1 LYS 262 HE3 0.03 -0.04 0.03 -0.04 2.99 2.97 1nscA1 GLU 263 H 0.08 0.23 0.14 -0.55 8.60 8.50 1nscA1 GLU 263 HA -0.05 0.21 0.96 -0.75 4.29 4.66 1nscA1 GLU 263 HB2 0.27 -0.00 0.07 -0.04 2.09 2.39 1nscA1 GLU 263 HB3 -0.04 0.04 -0.01 -0.04 1.99 1.94 1nscA1 GLU 263 HG2 0.16 0.01 -0.05 -0.04 2.34 2.42 1nscA1 GLU 263 HG3 0.11 -0.09 -0.20 -0.04 2.34 2.12 1nscA1 ILE 264 H -0.03 0.67 0.26 -0.55 8.25 8.59 1nscA1 ILE 264 HA 0.18 0.19 0.88 -0.75 4.18 4.67 1nscA1 ILE 264 HB 0.16 -0.09 -0.01 -0.04 1.89 1.91 1nscA1 ILE 264 HG12 0.10 0.25 -0.21 -0.04 1.49 1.59 1nscA1 ILE 264 HG13 0.09 -0.13 -0.65 -0.04 1.21 0.48 1nscA1 ILE 264 HG23 0.07 0.02 -0.39 -0.04 0.93 0.59 1nscA1 ILE 264 HD13 0.19 -0.03 -0.33 -0.04 0.88 0.68 1nscA1 PHE 265 H 0.37 0.23 0.11 -0.55 8.34 8.50 1nscA1 PHE 265 HA 0.02 0.19 0.79 -0.75 4.62 4.86 1nscA1 PHE 265 HB2 0.01 -0.03 0.19 -0.04 3.15 3.27 1nscA1 PHE 265 HB3 0.00 0.08 0.06 -0.04 3.06 3.16 1nscA1 PHE 265 HD2 -0.02 0.03 -0.10 -0.04 7.28 7.15 1nscA1 PHE 265 HE2 -0.05 -0.01 -0.09 -0.04 7.38 7.20 1nscA1 PHE 265 HZ -0.04 -0.02 -0.06 -0.04 7.32 7.16 1nscA1 PRO 266 HA 0.09 0.17 0.52 -0.51 4.44 4.71 1nscA1 PRO 266 HB2 0.10 0.02 -0.21 -0.04 2.28 2.15 1nscA1 PRO 266 HB3 0.10 -0.06 -0.25 -0.04 2.02 1.77 1nscA1 PRO 266 HG2 0.20 0.03 -0.21 -0.04 2.03 2.02 1nscA1 PRO 266 HG3 0.23 -0.04 -0.22 -0.04 2.03 1.96 1nscA1 PRO 266 HD2 0.06 0.25 0.20 -0.04 3.68 4.14 1nscA1 PRO 266 HD3 0.04 0.26 0.32 -0.04 3.65 4.23 1nscA1 THR 267 H 0.07 0.47 0.40 -0.55 8.28 8.67 1nscA1 THR 267 HA 0.04 0.19 0.80 -0.75 4.39 4.67 1nscA1 THR 267 HB 0.02 -0.07 -0.03 -0.04 4.32 4.20 1nscA1 THR 267 HG23 0.01 -0.02 0.10 -0.04 1.22 1.27 1nscA1 GLY 268 H -0.01 0.19 0.16 -0.55 8.43 8.23 1nscA1 GLY 268 HA2 -0.08 0.01 0.34 -0.51 4.01 3.76 1nscA1 GLY 268 HA3 -0.11 0.20 0.80 -0.51 4.01 4.39 1nscA1 ARG 269 H -0.14 0.87 0.30 -0.55 8.46 8.94 1nscA1 ARG 269 HA -0.06 0.04 0.66 -0.75 4.34 4.23 1nscA1 ARG 269 HB2 -0.15 -0.01 0.15 -0.04 1.90 1.85 1nscA1 ARG 269 HB3 -0.10 -0.00 0.05 -0.04 1.80 1.71 1nscA1 ARG 269 HG2 -0.07 -0.01 0.03 -0.04 1.67 1.57 1nscA1 ARG 269 HG3 -0.08 0.04 0.01 -0.04 1.67 1.60 1nscA1 ARG 269 HD2 -0.01 0.02 -0.14 -0.04 3.22 3.04 1nscA1 ARG 269 HD3 -0.00 -0.16 -0.34 -0.04 3.22 2.67 1nscA1 VAL 270 H -0.01 0.30 0.02 -0.55 8.24 8.00 1nscA1 VAL 270 HA 0.05 0.24 0.64 -0.75 4.13 4.31 1nscA1 VAL 270 HB 0.06 0.00 0.02 -0.04 2.12 2.16 1nscA1 VAL 270 HG13 0.04 0.04 -0.55 -0.04 0.97 0.46 1nscA1 VAL 270 HG23 0.03 0.03 -0.12 -0.04 0.95 0.85 1nscA1 GLU 271 H 0.02 0.08 -0.13 -0.55 8.60 8.02 1nscA1 GLU 271 HA 0.08 0.02 0.11 -0.75 4.29 3.75 1nscA1 GLU 271 HB2 0.12 0.08 -0.14 -0.04 2.09 2.11 1nscA1 GLU 271 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.95 1nscA1 GLU 271 HG2 -0.08 -0.03 0.04 -0.04 2.34 2.23 1nscA1 GLU 271 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.22 1nscA1 HIS 272 H 0.18 0.10 -0.41 -0.55 8.41 7.73 1nscA1 HIS 272 HA 0.09 0.23 0.61 -0.75 4.63 4.80 1nscA1 HIS 272 HB2 0.23 0.12 -0.24 -0.04 3.26 3.33 1nscA1 HIS 272 HB3 0.16 -0.12 0.07 -0.04 3.20 3.27 1nscA1 HIS 272 HD2 0.02 0.14 -0.30 -0.04 6.97 6.79 1nscA1 HIS 272 HE1 -0.06 0.06 -0.14 -0.04 7.75 7.56 1nscA1 THR 273 H -0.05 0.63 0.19 -0.55 8.28 8.50 1nscA1 THR 273 HA 0.13 0.23 0.73 -0.75 4.39 4.73 1nscA1 THR 273 HB 0.04 -0.07 0.07 -0.04 4.32 4.32 1nscA1 THR 273 HG23 0.08 -0.01 -0.16 -0.04 1.22 1.09 1nscA1 GLU 274 H 0.10 0.66 0.25 -0.55 8.60 9.06 1nscA1 GLU 274 HA -0.02 0.11 0.30 -0.75 4.29 3.92 1nscA1 GLU 274 HB2 0.02 -0.07 0.04 -0.04 2.09 2.04 1nscA1 GLU 274 HB3 -0.03 0.08 -0.17 -0.04 1.99 1.83 1nscA1 GLU 274 HG2 0.21 0.10 -0.17 -0.04 2.34 2.44 1nscA1 GLU 274 HG3 0.07 0.01 -0.30 -0.04 2.34 2.08 1nscA1 GLU 275 H -0.00 0.17 -0.02 -0.55 8.60 8.20 1nscA1 GLU 275 HA -0.01 0.14 0.30 -0.75 4.29 3.97 1nscA1 GLU 275 HB2 -0.04 -0.02 -0.28 -0.04 2.09 1.72 1nscA1 GLU 275 HB3 -0.09 0.06 0.20 -0.04 1.99 2.12 1nscA1 GLU 275 HG2 0.04 0.15 0.04 -0.04 2.34 2.52 1nscA1 GLU 275 HG3 0.04 -0.10 -0.05 -0.04 2.34 2.19 1nscA1 CYS 276 H -0.03 -0.06 -0.29 -0.55 8.50 7.57 1nscA1 CYS 276 HA 0.03 0.13 0.23 -0.75 4.58 4.21 1nscA1 CYS 276 HB2 -0.02 -0.10 -0.05 -0.04 2.97 2.77 1nscA1 CYS 276 HB3 0.08 0.00 -0.23 -0.04 2.97 2.78 1nscA1 THR 277 H 0.08 0.66 0.34 -0.55 8.28 8.81 1nscA1 THR 277 HA 0.10 0.10 0.90 -0.75 4.39 4.73 1nscA1 THR 277 HB 0.22 0.00 0.41 -0.04 4.32 4.91 1nscA1 THR 277 HG23 0.23 -0.03 0.28 -0.04 1.22 1.65 1nscA1 CYS 278 H 0.09 0.27 0.14 -0.55 8.50 8.45 1nscA1 CYS 278 HA 0.17 0.34 1.25 -0.75 4.58 5.58 1nscA1 CYS 278 HB2 0.03 0.04 -0.03 -0.04 2.97 2.96 1nscA1 CYS 278 HB3 -0.01 -0.03 -0.11 -0.04 2.97 2.77 1nscA1 GLY 279 H 0.07 0.67 0.39 -0.55 8.43 9.01 1nscA1 GLY 279 HA2 -0.09 0.12 0.61 -0.51 4.01 4.14 1nscA1 GLY 279 HA3 0.07 0.03 0.30 -0.51 4.01 3.90 1nscA1 PHE 280 H 0.04 0.16 0.16 -0.55 8.34 8.15 1nscA1 PHE 280 HA -0.18 0.15 0.86 -0.75 4.62 4.69 1nscA1 PHE 280 HB2 -0.08 -0.03 0.15 -0.04 3.15 3.15 1nscA1 PHE 280 HB3 -0.10 0.08 -0.00 -0.04 3.06 3.00 1nscA1 PHE 280 HD2 -0.06 0.05 -0.03 -0.04 7.28 7.20 1nscA1 PHE 280 HE2 -0.06 -0.01 -0.14 -0.04 7.38 7.13 1nscA1 PHE 280 HZ -0.02 -0.01 -0.60 -0.04 7.32 6.66 1nscA1 ALA 281 H -0.20 0.57 0.41 -0.55 8.40 8.64 1nscA1 ALA 281 HA -0.48 0.10 0.68 -0.75 4.34 3.89 1nscA1 ALA 281 HB3 -0.04 -0.02 0.01 -0.04 1.41 1.33 1nscA1 SER 282 H 0.03 0.44 0.18 -0.55 8.46 8.56 1nscA1 SER 282 HA 0.00 0.20 0.37 -0.75 4.49 4.31 1nscA1 SER 282 HB2 0.00 -0.03 0.15 -0.04 3.95 4.02 1nscA1 SER 282 HB3 0.00 0.24 -0.10 -0.04 3.93 4.03 1nscA1 ASN 283 H -0.01 0.21 0.11 -0.55 8.53 8.29 1nscA1 ASN 283 HD21 -0.04 0.00 0.03 -0.04 7.03 6.97 1nscA1 ASN 283 HA -0.07 0.16 0.51 -0.75 4.76 4.61 1nscA1 ASN 283 HB2 -0.01 -0.02 0.11 -0.04 2.88 2.91 1nscA1 ASN 283 HB3 0.01 0.03 0.08 -0.04 2.79 2.87 1nscA1 ASN 283 HD22 -0.05 0.00 0.03 -0.04 7.74 7.68 1nscA1 LYS 284 H 0.01 -0.02 -0.40 -0.55 8.42 7.46 1nscA1 LYS 284 HA 0.01 0.19 0.79 -0.75 4.32 4.55 1nscA1 LYS 284 HB2 -0.00 0.03 -0.03 -0.04 1.87 1.83 1nscA1 LYS 284 HB3 -0.01 0.02 0.01 -0.04 1.79 1.77 1nscA1 LYS 284 HG2 -0.02 -0.06 -0.04 -0.04 1.46 1.30 1nscA1 LYS 284 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 1nscA1 LYS 284 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.65 1nscA1 LYS 284 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.59 1nscA1 LYS 284 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.93 1nscA1 LYS 284 HE3 -0.01 -0.07 -0.03 -0.04 2.99 2.84 1nscA1 THR 285 H 0.03 0.15 -0.14 -0.55 8.28 7.77 1nscA1 THR 285 HA -0.08 0.36 1.15 -0.75 4.39 5.06 1nscA1 THR 285 HB -0.04 -0.08 -0.03 -0.04 4.32 4.14 1nscA1 THR 285 HG23 -0.08 0.03 -0.23 -0.04 1.22 0.90 1nscA1 ILE 286 H -0.19 0.70 0.37 -0.55 8.25 8.58 1nscA1 ILE 286 HA -0.31 0.19 0.92 -0.75 4.18 4.22 1nscA1 ILE 286 HB -0.39 -0.03 0.06 -0.04 1.89 1.49 1nscA1 ILE 286 HG12 -1.14 0.01 -0.17 -0.04 1.49 0.15 1nscA1 ILE 286 HG13 -0.37 -0.06 -0.22 -0.04 1.21 0.52 1nscA1 ILE 286 HG23 -0.27 0.00 -0.24 -0.04 0.93 0.38 1nscA1 ILE 286 HD13 -0.57 0.01 -0.15 -0.04 0.88 0.13 1nscA1 GLU 287 H -0.07 0.71 0.39 -0.55 8.60 9.08 1nscA1 GLU 287 HA -0.16 0.42 1.11 -0.75 4.29 4.90 1nscA1 GLU 287 HB2 0.48 -0.03 -0.00 -0.04 2.09 2.51 1nscA1 GLU 287 HB3 -0.33 0.06 0.04 -0.04 1.99 1.73 1nscA1 GLU 287 HG2 0.04 0.03 -0.02 -0.04 2.34 2.35 1nscA1 GLU 287 HG3 0.04 -0.15 -0.28 -0.04 2.34 1.91 1nscA1 CYS 288 H -0.46 0.48 0.31 -0.55 8.50 8.28 1nscA1 CYS 288 HA 0.11 0.44 1.14 -0.75 4.58 5.52 1nscA1 CYS 288 HB2 0.01 -0.11 -0.08 -0.04 2.97 2.75 1nscA1 CYS 288 HB3 0.06 0.04 -0.25 -0.04 2.97 2.77 1nscA1 ALA 289 H -0.05 0.59 0.33 -0.55 8.40 8.72 1nscA1 ALA 289 HA -0.11 0.15 0.89 -0.75 4.34 4.52 1nscA1 ALA 289 HB3 -0.17 0.01 0.10 -0.04 1.41 1.31 1nscA1 CYS 290 H 0.04 0.58 0.19 -0.55 8.50 8.76 1nscA1 CYS 290 HA 0.03 0.23 0.73 -0.75 4.58 4.81 1nscA1 CYS 290 HB2 0.07 0.03 -0.04 -0.04 2.97 2.98 1nscA1 CYS 290 HB3 0.05 0.06 0.01 -0.04 2.97 3.05 1nscA1 ARG 291 H 0.04 0.60 0.24 -0.55 8.46 8.79 1nscA1 ARG 291 HA 0.02 0.21 0.88 -0.75 4.34 4.69 1nscA1 ARG 291 HB2 -0.02 0.15 -0.15 -0.04 1.90 1.83 1nscA1 ARG 291 HB3 0.01 -0.04 -0.10 -0.04 1.80 1.63 1nscA1 ARG 291 HG2 0.01 -0.09 -0.47 -0.04 1.67 1.08 1nscA1 ARG 291 HG3 -0.02 0.04 -0.13 -0.04 1.67 1.52 1nscA1 ARG 291 HD2 -0.07 -0.07 -0.53 -0.04 3.22 2.52 1nscA1 ARG 291 HD3 0.00 -0.07 -0.28 -0.04 3.22 2.83 1nscA1 ASP 292 H -0.00 0.39 0.12 -0.55 8.40 8.36 1nscA1 ASP 292 HA 0.07 0.07 0.71 -0.75 4.63 4.72 1nscA1 ASP 292 HB2 0.06 0.06 0.09 -0.04 2.71 2.87 1nscA1 ASP 292 HB3 -0.02 0.25 0.23 -0.04 2.70 3.11 1nscA1 ASN 293 H -0.53 0.12 -0.11 -0.55 8.53 7.46 1nscA1 ASN 293 HD21 -0.02 -0.09 0.02 -0.04 7.03 6.90 1nscA1 ASN 293 HD22 -0.03 0.27 0.03 -0.04 7.74 7.97 1nscA1 ASN 293 HA -0.15 0.40 0.27 -0.75 4.76 4.53 1nscA1 ASN 293 HB2 0.03 -0.10 -0.04 -0.04 2.88 2.73 1nscA1 ASN 293 HB3 -0.15 0.27 0.01 -0.04 2.79 2.88 1nscA1 SER 294 H -0.65 -0.13 -0.38 -0.55 8.46 6.75 1nscA1 SER 294 HA -0.33 0.14 0.85 -0.75 4.49 4.40 1nscA1 SER 294 HB2 -0.46 0.06 -0.37 -0.04 3.95 3.13 1nscA1 SER 294 HB3 -0.91 -0.06 -0.05 -0.04 3.93 2.87 1nscA1 TYR 295 H -0.28 -0.02 -0.03 -0.55 8.29 7.41 1nscA1 TYR 295 HA -0.07 0.18 0.55 -0.75 4.56 4.46 1nscA1 TYR 295 HB2 -0.05 0.02 -0.03 -0.04 3.06 2.96 1nscA1 TYR 295 HB3 -0.04 -0.02 -0.00 -0.04 2.98 2.87 1nscA1 TYR 295 HD2 -0.01 0.02 -0.12 -0.04 7.15 7.00 1nscA1 TYR 295 HE2 0.05 0.04 -0.21 -0.04 6.85 6.69 1nscA1 THR 296 H -0.03 0.21 0.06 -0.55 8.28 7.97 1nscA1 THR 296 HA -0.05 0.17 0.63 -0.75 4.39 4.39 1nscA1 THR 296 HB 0.00 -0.08 -0.32 -0.04 4.32 3.89 1nscA1 THR 296 HG23 0.01 0.03 -0.04 -0.04 1.22 1.19 1nscA1 ALA 297 H -0.13 0.19 0.10 -0.55 8.40 8.01 1nscA1 ALA 297 HA -0.05 0.28 0.74 -0.75 4.34 4.56 1nscA1 ALA 297 HB3 -0.11 0.05 0.08 -0.04 1.41 1.39 1nscA1 LYS 298 H -0.09 0.04 0.07 -0.55 8.42 7.89 1nscA1 LYS 298 HA 0.06 0.02 0.68 -0.75 4.32 4.33 1nscA1 LYS 298 HB2 -0.02 -0.09 0.02 -0.04 1.87 1.74 1nscA1 LYS 298 HB3 0.03 0.14 0.06 -0.04 1.79 1.98 1nscA1 LYS 298 HG2 0.09 0.02 -0.01 -0.04 1.46 1.51 1nscA1 LYS 298 HG3 -0.18 -0.10 0.03 -0.04 1.46 1.17 1nscA1 LYS 298 HD2 -0.05 0.00 -0.03 -0.04 1.69 1.57 1nscA1 LYS 298 HD3 0.01 0.19 -0.02 -0.04 1.68 1.82 1nscA1 LYS 298 HE2 0.11 -0.02 -0.09 -0.04 2.99 2.96 1nscA1 LYS 298 HE3 -0.11 -0.15 -0.10 -0.04 2.99 2.59 1nscA1 ARG 299 H 0.02 0.07 0.14 -0.55 8.46 8.14 1nscA1 ARG 299 HA 0.03 0.25 0.77 -0.75 4.34 4.65 1nscA1 ARG 299 HB2 0.05 -0.15 0.14 -0.04 1.90 1.90 1nscA1 ARG 299 HB3 0.06 0.07 0.09 -0.04 1.80 1.98 1nscA1 ARG 299 HG2 0.02 0.11 0.00 -0.04 1.67 1.76 1nscA1 ARG 299 HG3 0.01 -0.17 -0.01 -0.04 1.67 1.46 1nscA1 ARG 299 HD2 0.05 -0.11 -0.01 -0.04 3.22 3.10 1nscA1 ARG 299 HD3 0.04 0.09 -0.09 -0.04 3.22 3.22 1nscA1 PRO 300 HA 0.11 0.03 0.39 -0.51 4.44 4.45 1nscA1 PRO 300 HB2 0.09 -0.09 -0.05 -0.04 2.28 2.20 1nscA1 PRO 300 HB3 0.09 0.03 -0.06 -0.04 2.02 2.04 1nscA1 PRO 300 HG2 0.11 0.18 -0.06 -0.04 2.03 2.22 1nscA1 PRO 300 HG3 0.08 0.01 -0.04 -0.04 2.03 2.04 1nscA1 PRO 300 HD2 0.06 0.09 -0.32 -0.04 3.68 3.47 1nscA1 PRO 300 HD3 0.05 0.35 0.10 -0.04 3.65 4.11 1nscA1 PHE 301 H 0.31 0.55 0.22 -0.55 8.34 8.87 1nscA1 PHE 301 HA 0.08 0.38 1.06 -0.75 4.62 5.39 1nscA1 PHE 301 HB2 0.13 0.05 -0.05 -0.04 3.15 3.24 1nscA1 PHE 301 HB3 0.51 -0.00 0.10 -0.04 3.06 3.63 1nscA1 PHE 301 HD2 -0.09 -0.02 -0.17 -0.04 7.28 6.97 1nscA1 PHE 301 HE2 -0.32 -0.03 -0.12 -0.04 7.38 6.87 1nscA1 PHE 301 HZ 0.13 -0.03 -0.10 -0.04 7.32 7.27 1nscA1 VAL 302 H -0.22 0.62 0.30 -0.55 8.24 8.39 1nscA1 VAL 302 HA 0.23 0.22 0.74 -0.75 4.13 4.57 1nscA1 VAL 302 HB -0.03 -0.08 0.00 -0.04 2.12 1.97 1nscA1 VAL 302 HG13 -0.20 -0.01 -0.38 -0.04 0.97 0.34 1nscA1 VAL 302 HG23 0.19 0.02 -0.21 -0.04 0.95 0.91 1nscA1 LYS 303 H 0.24 0.64 0.34 -0.55 8.42 9.09 1nscA1 LYS 303 HA -0.09 0.22 0.96 -0.75 4.32 4.65 1nscA1 LYS 303 HB2 -0.01 -0.03 0.17 -0.04 1.87 1.97 1nscA1 LYS 303 HB3 -0.12 -0.04 0.00 -0.04 1.79 1.59 1nscA1 LYS 303 HG2 -0.11 0.04 -0.07 -0.04 1.46 1.29 1nscA1 LYS 303 HG3 -0.24 0.04 -0.29 -0.04 1.46 0.92 1nscA1 LYS 303 HD2 -1.17 -0.02 -0.05 -0.04 1.69 0.41 1nscA1 LYS 303 HD3 -0.42 -0.02 -0.06 -0.04 1.68 1.15 1nscA1 LYS 303 HE2 -0.55 0.03 -0.06 -0.04 2.99 2.37 1nscA1 LYS 303 HE3 -2.25 0.04 -0.09 -0.04 2.99 0.65 1nscA1 LEU 304 H -0.17 0.77 0.29 -0.55 8.37 8.71 1nscA1 LEU 304 HA -0.18 0.19 1.01 -0.75 4.35 4.62 1nscA1 LEU 304 HB2 -0.51 -0.01 -0.15 -0.04 1.64 0.94 1nscA1 LEU 304 HB3 -0.39 -0.10 0.05 -0.04 1.64 1.16 1nscA1 LEU 304 HG -0.49 -0.01 -0.24 -0.04 1.64 0.86 1nscA1 LEU 304 HD13 -0.62 -0.01 -0.24 -0.04 0.93 0.02 1nscA1 LEU 304 HD23 -0.24 0.03 -0.37 -0.04 0.89 0.28 1nscA1 ASN 305 H -0.09 0.74 0.30 -0.55 8.53 8.94 1nscA1 ASN 305 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.99 1nscA1 ASN 305 HD22 -0.00 0.05 -0.02 -0.04 7.74 7.72 1nscA1 ASN 305 HA -0.08 0.25 0.84 -0.75 4.76 5.01 1nscA1 ASN 305 HB2 -0.02 0.05 0.05 -0.04 2.88 2.92 1nscA1 ASN 305 HB3 -0.02 -0.03 0.20 -0.04 2.79 2.89 1nscA1 VAL 306 H -0.09 0.75 0.36 -0.55 8.24 8.71 1nscA1 VAL 306 HA -0.13 0.06 0.38 -0.75 4.13 3.69 1nscA1 VAL 306 HB -0.06 0.12 -0.05 -0.04 2.12 2.09 1nscA1 VAL 306 HG13 0.04 0.02 -0.10 -0.04 0.97 0.89 1nscA1 VAL 306 HG23 -0.49 0.00 -0.14 -0.04 0.95 0.28 1nscA1 GLU 307 H -0.01 0.07 -0.08 -0.55 8.60 8.03 1nscA1 GLU 307 HA 0.03 0.20 0.63 -0.75 4.29 4.40 1nscA1 GLU 307 HB2 0.01 -0.06 0.02 -0.04 2.09 2.01 1nscA1 GLU 307 HB3 0.01 0.04 0.02 -0.04 1.99 2.03 1nscA1 GLU 307 HG2 0.02 0.08 -0.01 -0.04 2.34 2.39 1nscA1 GLU 307 HG3 0.00 -0.05 0.10 -0.04 2.34 2.36 1nscA1 THR 308 H 0.00 -0.00 -0.18 -0.55 8.28 7.55 1nscA1 THR 308 HA 0.02 0.23 0.82 -0.75 4.39 4.71 1nscA1 THR 308 HB 0.02 0.04 0.02 -0.04 4.32 4.36 1nscA1 THR 308 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.07 1nscA1 ASP 309 H 0.02 0.12 -0.28 -0.55 8.40 7.71 1nscA1 ASP 309 HA 0.05 0.05 0.26 -0.75 4.63 4.24 1nscA1 ASP 309 HB2 0.06 0.12 -0.31 -0.04 2.71 2.54 1nscA1 ASP 309 HB3 0.08 -0.05 0.09 -0.04 2.70 2.78 1nscA1 THR 310 H -0.01 0.27 0.07 -0.55 8.28 8.06 1nscA1 THR 310 HA 0.04 0.24 0.78 -0.75 4.39 4.69 1nscA1 THR 310 HB 0.03 0.00 0.02 -0.04 4.32 4.34 1nscA1 THR 310 HG23 0.03 0.08 -0.19 -0.04 1.22 1.10 1nscA1 ALA 311 H 0.03 0.32 0.14 -0.55 8.40 8.35 1nscA1 ALA 311 HA -0.03 0.26 0.98 -0.75 4.34 4.80 1nscA1 ALA 311 HB3 -0.12 0.00 -0.18 -0.04 1.41 1.07 1nscA1 GLU 312 H 0.13 0.60 0.33 -0.55 8.60 9.11 1nscA1 GLU 312 HA 0.09 0.18 0.91 -0.75 4.29 4.72 1nscA1 GLU 312 HB2 0.17 -0.03 -0.15 -0.04 2.09 2.03 1nscA1 GLU 312 HB3 0.50 -0.01 0.06 -0.04 1.99 2.50 1nscA1 GLU 312 HG2 -0.13 0.08 -0.15 -0.04 2.34 2.11 1nscA1 GLU 312 HG3 0.01 -0.03 -0.15 -0.04 2.34 2.12 1nscA1 ILE 313 H -0.01 0.57 0.34 -0.55 8.25 8.60 1nscA1 ILE 313 HA 0.25 0.30 1.06 -0.75 4.18 5.04 1nscA1 ILE 313 HB 0.02 0.08 -0.08 -0.04 1.89 1.87 1nscA1 ILE 313 HG12 0.15 -0.01 -0.30 -0.04 1.49 1.29 1nscA1 ILE 313 HG13 0.10 -0.10 -0.39 -0.04 1.21 0.78 1nscA1 ILE 313 HG23 0.09 -0.02 -0.22 -0.04 0.93 0.74 1nscA1 ILE 313 HD13 0.13 0.00 -0.20 -0.04 0.88 0.77 1nscA1 ARG 314 H -0.01 0.65 0.32 -0.55 8.46 8.87 1nscA1 ARG 314 HA -0.37 0.05 0.61 -0.75 4.34 3.89 1nscA1 ARG 314 HB2 -2.28 0.01 -0.02 -0.04 1.90 -0.43 1nscA1 ARG 314 HB3 -0.64 0.06 0.09 -0.04 1.80 1.27 1nscA1 ARG 314 HG2 -1.83 -0.06 -0.36 -0.04 1.67 -0.63 1nscA1 ARG 314 HG3 -1.38 -0.03 -0.06 -0.04 1.67 0.15 1nscA1 ARG 314 HD2 -0.39 0.00 0.04 -0.04 3.22 2.83 1nscA1 ARG 314 HD3 -0.42 0.04 0.26 -0.04 3.22 3.05 1nscA1 LEU 315 H -0.16 0.07 0.08 -0.55 8.37 7.81 1nscA1 LEU 315 HA 0.05 0.05 0.39 -0.75 4.35 4.08 1nscA1 LEU 315 HB2 -0.04 0.06 -0.06 -0.04 1.64 1.56 1nscA1 LEU 315 HB3 0.00 0.16 -0.11 -0.04 1.64 1.65 1nscA1 LEU 315 HG -0.05 -0.15 -0.02 -0.04 1.64 1.37 1nscA1 LEU 315 HD13 -0.03 0.02 -0.14 -0.04 0.93 0.73 1nscA1 LEU 315 HD23 0.02 -0.02 -0.24 -0.04 0.89 0.61 1nscA1 MET 316 H 0.09 0.56 0.19 -0.55 8.47 8.76 1nscA1 MET 316 HA 0.04 0.05 0.49 -0.75 4.52 4.35 1nscA1 MET 316 HB2 -0.02 -0.09 0.17 -0.04 2.15 2.17 1nscA1 MET 316 HB3 -0.12 -0.08 0.06 -0.04 2.03 1.85 1nscA1 MET 316 HG2 -0.11 -0.09 0.02 -0.04 2.63 2.41 1nscA1 MET 316 HG3 0.15 0.30 0.09 -0.04 2.56 3.06 1nscA1 MET 316 HE3 -0.54 -0.02 -0.01 -0.04 2.10 1.48 1nscA1 CYS 317 H -0.00 0.58 0.29 -0.55 8.50 8.81 1nscA1 CYS 317 HA 0.02 0.22 0.57 -0.75 4.58 4.63 1nscA1 CYS 317 HB2 0.02 0.23 -0.19 -0.04 2.97 3.00 1nscA1 CYS 317 HB3 -0.01 0.04 -0.55 -0.04 2.97 2.42 1nscA1 THR 318 H -0.09 -0.03 -0.11 -0.55 8.28 7.49 1nscA1 THR 318 HA -0.10 0.04 0.18 -0.75 4.39 3.76 1nscA1 THR 318 HB -0.17 -0.00 0.02 -0.04 4.32 4.13 1nscA1 THR 318 HG23 -0.25 -0.00 -0.13 -0.04 1.22 0.79 1nscA1 GLU 319 H -0.15 0.45 0.05 -0.55 8.60 8.40 1nscA1 GLU 319 HA -0.37 0.18 0.57 -0.75 4.29 3.91 1nscA1 GLU 319 HB2 -0.24 -0.20 0.18 -0.04 2.09 1.79 1nscA1 GLU 319 HB3 -0.12 0.14 0.18 -0.04 1.99 2.15 1nscA1 GLU 319 HG2 -0.13 0.18 -0.03 -0.04 2.34 2.32 1nscA1 GLU 319 HG3 -0.21 -0.07 -0.12 -0.04 2.34 1.89 1nscA1 THR 320 H -0.31 0.06 -0.31 -0.55 8.28 7.17 1nscA1 THR 320 HA -0.40 0.07 0.55 -0.75 4.39 3.86 1nscA1 THR 320 HB -0.39 0.04 0.12 -0.04 4.32 4.05 1nscA1 THR 320 HG23 -0.70 0.04 -0.07 -0.04 1.22 0.45 1nscA1 TYR 321 H -0.77 0.21 0.00 -0.55 8.29 7.18 1nscA1 TYR 321 HA -0.12 -0.01 0.25 -0.75 4.56 3.93 1nscA1 TYR 321 HB2 -0.07 0.04 0.02 -0.04 3.06 3.02 1nscA1 TYR 321 HB3 -0.07 0.15 -0.12 -0.04 2.98 2.91 1nscA1 TYR 321 HD2 -0.06 0.11 -0.14 -0.04 7.15 7.01 1nscA1 TYR 321 HE2 -0.05 0.15 -0.04 -0.04 6.85 6.88 1nscA1 LEU 322 H -0.00 0.03 0.24 -0.55 8.37 8.09 1nscA1 LEU 322 HA -0.07 0.19 0.73 -0.75 4.35 4.46 1nscA1 LEU 322 HB2 -0.05 -0.06 0.12 -0.04 1.64 1.61 1nscA1 LEU 322 HB3 -0.02 0.05 0.12 -0.04 1.64 1.76 1nscA1 LEU 322 HG -0.25 0.14 -0.00 -0.04 1.64 1.48 1nscA1 LEU 322 HD13 -0.39 -0.03 -0.02 -0.04 0.93 0.45 1nscA1 LEU 322 HD23 -0.23 -0.00 -0.23 -0.04 0.89 0.39 1nscA1 ASP 323 H 0.02 0.27 -0.04 -0.55 8.40 8.10 1nscA1 ASP 323 HA 0.00 0.08 0.61 -0.75 4.63 4.56 1nscA1 ASP 323 HB2 -0.01 -0.02 -0.00 -0.04 2.71 2.64 1nscA1 ASP 323 HB3 -0.02 0.15 0.06 -0.04 2.70 2.86 1nscA1 THR 324 H -0.02 0.11 0.04 -0.55 8.28 7.86 1nscA1 THR 324 HA -0.02 0.17 0.37 -0.75 4.39 4.15 1nscA1 THR 324 HB -0.05 -0.09 -0.09 -0.04 4.32 4.06 1nscA1 THR 324 HG23 -0.06 0.01 -0.51 -0.04 1.22 0.62 1nscA1 PRO 325 HA -0.03 0.28 0.39 -0.51 4.44 4.57 1nscA1 PRO 325 HB2 -0.03 -0.04 0.03 -0.04 2.28 2.20 1nscA1 PRO 325 HB3 -0.04 -0.08 0.17 -0.04 2.02 2.03 1nscA1 PRO 325 HG2 -0.05 0.26 -0.08 -0.04 2.03 2.11 1nscA1 PRO 325 HG3 -0.05 -0.11 0.08 -0.04 2.03 1.92 1nscA1 PRO 325 HD2 -0.05 0.11 -0.02 -0.04 3.68 3.68 1nscA1 PRO 325 HD3 -0.06 -0.05 0.20 -0.04 3.65 3.70 1nscA1 ARG 326 H -0.01 0.46 0.28 -0.55 8.46 8.63 1nscA1 ARG 326 HA -0.04 0.20 0.58 -0.75 4.34 4.33 1nscA1 ARG 326 HB2 0.10 -0.05 0.05 -0.04 1.90 1.96 1nscA1 ARG 326 HB3 0.03 0.18 -0.19 -0.04 1.80 1.77 1nscA1 ARG 326 HG2 0.02 0.01 0.07 -0.04 1.67 1.72 1nscA1 ARG 326 HG3 0.04 -0.12 -0.07 -0.04 1.67 1.49 1nscA1 ARG 326 HD2 0.08 -0.11 -0.03 -0.04 3.22 3.12 1nscA1 ARG 326 HD3 0.03 0.29 -0.11 -0.04 3.22 3.39 1nscA1 PRO 327 HA 0.01 0.02 0.61 -0.51 4.44 4.57 1nscA1 PRO 327 HB2 0.00 -0.05 0.07 -0.04 2.28 2.27 1nscA1 PRO 327 HB3 -0.04 -0.05 0.01 -0.04 2.02 1.89 1nscA1 PRO 327 HG2 -0.13 0.07 -0.11 -0.04 2.03 1.81 1nscA1 PRO 327 HG3 -0.23 -0.04 0.01 -0.04 2.03 1.73 1nscA1 PRO 327 HD2 -0.13 0.12 0.16 -0.04 3.68 3.79 1nscA1 PRO 327 HD3 -0.11 0.40 0.07 -0.04 3.65 3.97 1nscA1 ASP 328 H 0.04 0.03 0.11 -0.55 8.40 8.03 1nscA1 ASP 328 HA 0.05 0.11 0.45 -0.75 4.63 4.48 1nscA1 ASP 328 HB2 0.04 -0.02 0.05 -0.04 2.71 2.74 1nscA1 ASP 328 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 1nscA1 ASP 329 H -0.00 0.05 0.18 -0.55 8.40 8.08 1nscA1 ASP 329 HA -0.33 0.22 0.46 -0.75 4.63 4.23 1nscA1 ASP 329 HB2 -0.08 -0.08 0.16 -0.04 2.71 2.67 1nscA1 ASP 329 HB3 -0.20 -0.02 -0.00 -0.04 2.70 2.43 1nscA1 GLY 330 H -0.47 0.51 0.33 -0.55 8.43 8.25 1nscA1 GLY 330 HA2 -0.02 0.05 0.39 -0.51 4.01 3.92 1nscA1 GLY 330 HA3 -0.03 0.02 0.32 -0.51 4.01 3.81 1nscA1 SER 331 H 0.23 0.51 -0.46 -0.55 8.46 8.19 1nscA1 SER 331 HA 0.05 0.08 0.32 -0.75 4.49 4.19 1nscA1 SER 331 HB2 0.03 -0.10 0.09 -0.04 3.95 3.93 1nscA1 SER 331 HB3 0.06 -0.02 -0.02 -0.04 3.93 3.91 1nscA1 ILE 332 H 0.22 0.14 -0.33 -0.55 8.25 7.73 1nscA1 ILE 332 HA -0.04 -0.02 0.66 -0.75 4.18 4.02 1nscA1 ILE 332 HB -0.07 0.06 0.04 -0.04 1.89 1.88 1nscA1 ILE 332 HG12 -0.22 -0.24 0.03 -0.04 1.49 1.02 1nscA1 ILE 332 HG13 -0.35 -0.08 -0.06 -0.04 1.21 0.68 1nscA1 ILE 332 HG23 -0.08 0.04 -0.32 -0.04 0.93 0.52 1nscA1 ILE 332 HD13 -0.83 0.08 -0.07 -0.04 0.88 0.02 1nscA1 THR 333 H -0.01 0.15 0.16 -0.55 8.28 8.04 1nscA1 THR 333 HA 0.01 0.18 0.62 -0.75 4.39 4.45 1nscA1 THR 333 HB -0.01 -0.05 -0.06 -0.04 4.32 4.16 1nscA1 THR 333 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 1nscA1 GLY 334 H 0.00 0.18 0.18 -0.55 8.43 8.24 1nscA1 GLY 334 HA2 -0.01 -0.06 0.29 -0.51 4.01 3.72 1nscA1 GLY 334 HA3 -0.01 0.19 0.88 -0.51 4.01 4.55 1nscA1 PRO 335 HA -0.01 0.10 0.54 -0.51 4.44 4.56 1nscA1 PRO 335 HB2 -0.02 -0.05 0.04 -0.04 2.28 2.21 1nscA1 PRO 335 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 1nscA1 PRO 335 HG2 -0.03 -0.02 -0.00 -0.04 2.03 1.93 1nscA1 PRO 335 HG3 -0.02 0.06 0.05 -0.04 2.03 2.07 1nscA1 PRO 335 HD2 -0.02 0.14 0.25 -0.04 3.68 4.01 1nscA1 PRO 335 HD3 -0.01 0.11 0.16 -0.04 3.65 3.87 1nscA1 CYS 336 H -0.01 0.09 0.15 -0.55 8.50 8.18 1nscA1 CYS 336 HA 0.00 0.20 0.20 -0.75 4.58 4.23 1nscA1 CYS 336 HB2 -0.02 -0.14 0.12 -0.04 2.97 2.90 1nscA1 CYS 336 HB3 -0.00 0.18 0.03 -0.04 2.97 3.14 1nscA1 GLU 337 H -0.04 -0.09 -0.43 -0.55 8.60 7.50 1nscA1 GLU 337 HA -0.06 0.16 0.41 -0.75 4.29 4.05 1nscA1 GLU 337 HB2 -0.07 -0.03 0.06 -0.04 2.09 2.01 1nscA1 GLU 337 HB3 -0.07 -0.05 0.02 -0.04 1.99 1.85 1nscA1 GLU 337 HG2 -0.04 -0.03 -0.16 -0.04 2.34 2.07 1nscA1 GLU 337 HG3 -0.05 -0.00 -0.29 -0.04 2.34 1.95 1nscA1 SER 338 H -0.03 0.58 -0.30 -0.55 8.46 8.16 1nscA1 SER 338 HA -0.05 -0.12 0.44 -0.75 4.49 4.01 1nscA1 SER 338 HB2 -0.04 0.12 -0.15 -0.04 3.95 3.85 1nscA1 SER 338 HB3 -0.04 -0.10 0.05 -0.04 3.93 3.80 1nscA1 ASN 339 H -0.05 0.03 0.21 -0.55 8.53 8.17 1nscA1 ASN 339 HD21 -0.16 -0.08 -0.01 -0.04 7.03 6.74 1nscA1 ASN 339 HD22 -0.08 -0.01 0.04 -0.04 7.74 7.65 1nscA1 ASN 339 HA -0.06 0.12 0.48 -0.75 4.76 4.55 1nscA1 ASN 339 HB2 -0.04 -0.13 0.18 -0.04 2.88 2.85 1nscA1 ASN 339 HB3 -0.01 0.37 0.05 -0.04 2.79 3.16 1nscA1 GLY 340 H -0.06 -0.06 -0.02 -0.55 8.43 7.75 1nscA1 GLY 340 HA2 -0.08 -0.04 0.32 -0.51 4.01 3.70 1nscA1 GLY 340 HA3 -0.14 0.12 0.45 -0.51 4.01 3.93 1nscA1 ASP 341 H -0.12 0.13 0.15 -0.55 8.40 8.01 1nscA1 ASP 341 HA -0.05 0.11 0.51 -0.75 4.63 4.45 1nscA1 ASP 341 HB2 -0.05 -0.02 0.03 -0.04 2.71 2.63 1nscA1 ASP 341 HB3 -0.06 0.04 0.03 -0.04 2.70 2.67 1nscA1 LYS 342 H -0.04 0.07 0.10 -0.55 8.42 7.98 1nscA1 LYS 342 HA -0.05 -0.02 0.21 -0.75 4.32 3.71 1nscA1 LYS 342 HB2 -0.06 0.07 -0.43 -0.04 1.87 1.42 1nscA1 LYS 342 HB3 -0.04 0.11 -0.10 -0.04 1.79 1.71 1nscA1 LYS 342 HG2 -0.03 0.04 -0.08 -0.04 1.46 1.35 1nscA1 LYS 342 HG3 -0.03 -0.08 -0.01 -0.04 1.46 1.30 1nscA1 LYS 342 HD2 -0.02 -0.05 -0.07 -0.04 1.69 1.50 1nscA1 LYS 342 HD3 -0.03 -0.05 -0.22 -0.04 1.68 1.33 1nscA1 LYS 342 HE2 -0.01 -0.11 -0.04 -0.04 2.99 2.79 1nscA1 LYS 342 HE3 -0.02 0.21 -0.35 -0.04 2.99 2.79 1nscA1 GLY 343 H -0.05 -0.03 -0.31 -0.55 8.43 7.50 1nscA1 GLY 343 HA2 -0.07 0.07 -0.37 -0.51 4.01 3.14 1nscA1 GLY 343 HA3 -0.05 0.06 -0.57 -0.51 4.01 2.95 1nscA1 ARG 344 H -0.06 -0.20 -0.25 -0.55 8.46 7.39 1nscA1 ARG 344 HA -0.13 0.20 0.38 -0.75 4.34 4.04 1nscA1 ARG 344 HB2 -0.07 -0.00 0.10 -0.04 1.90 1.89 1nscA1 ARG 344 HB3 -0.06 -0.12 0.04 -0.04 1.80 1.62 1nscA1 ARG 344 HG2 -0.06 -0.12 -0.00 -0.04 1.67 1.45 1nscA1 ARG 344 HG3 -0.07 0.02 -0.15 -0.04 1.67 1.44 1nscA1 ARG 344 HD2 -0.12 0.25 0.22 -0.04 3.22 3.53 1nscA1 ARG 344 HD3 -0.11 0.00 0.11 -0.04 3.22 3.19 1nscA1 GLY 345 H -0.11 0.56 0.30 -0.55 8.43 8.64 1nscA1 GLY 345 HA2 -0.06 -0.12 0.41 -0.51 4.01 3.73 1nscA1 GLY 345 HA3 -0.06 0.08 0.77 -0.51 4.01 4.30 1nscA1 GLY 346 H -0.04 0.14 0.29 -0.55 8.43 8.28 1nscA1 GLY 346 HA2 -0.04 0.16 0.24 -0.51 4.01 3.86 1nscA1 GLY 346 HA3 -0.04 -0.02 0.39 -0.51 4.01 3.83 1nscA1 ILE 347 H -0.03 0.28 0.20 -0.55 8.25 8.15 1nscA1 ILE 347 HA 0.01 -0.02 0.62 -0.75 4.18 4.04 1nscA1 ILE 347 HB -0.01 0.13 -0.23 -0.04 1.89 1.74 1nscA1 ILE 347 HG12 0.14 0.13 -0.04 -0.04 1.49 1.68 1nscA1 ILE 347 HG13 0.21 -0.10 0.10 -0.04 1.21 1.38 1nscA1 ILE 347 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.76 1nscA1 ILE 347 HD13 0.04 -0.05 -0.04 -0.04 0.88 0.79 1nscA1 LYS 348 H -0.66 0.03 0.14 -0.55 8.42 7.37 1nscA1 LYS 348 HA -0.15 0.13 0.69 -0.75 4.32 4.23 1nscA1 LYS 348 HB2 -0.69 -0.06 0.19 -0.04 1.87 1.26 1nscA1 LYS 348 HB3 -0.76 -0.17 0.21 -0.04 1.79 1.03 1nscA1 LYS 348 HG2 0.02 0.19 -0.07 -0.04 1.46 1.56 1nscA1 LYS 348 HG3 -0.06 0.25 0.16 -0.04 1.46 1.77 1nscA1 LYS 348 HD2 -0.04 -0.01 0.09 -0.04 1.69 1.69 1nscA1 LYS 348 HD3 0.11 -0.15 0.03 -0.04 1.68 1.63 1nscA1 LYS 348 HE2 0.11 0.09 -0.24 -0.04 2.99 2.91 1nscA1 LYS 348 HE3 0.20 -0.01 0.03 -0.04 2.99 3.17 1nscA1 GLY 349 H 0.02 0.22 0.23 -0.55 8.43 8.36 1nscA1 GLY 349 HA2 0.09 0.11 0.92 -0.51 4.01 4.61 1nscA1 GLY 349 HA3 0.08 0.11 0.28 -0.51 4.01 3.97 1nscA1 GLY 350 H 0.13 0.14 0.13 -0.55 8.43 8.29 1nscA1 GLY 350 HA2 0.17 0.03 0.30 -0.51 4.01 4.00 1nscA1 GLY 350 HA3 0.11 -0.04 0.16 -0.51 4.01 3.72 1nscA1 PHE 351 H 0.18 0.18 0.09 -0.55 8.34 8.23 1nscA1 PHE 351 HA -0.13 0.38 0.79 -0.75 4.62 4.91 1nscA1 PHE 351 HB2 0.10 0.13 -0.11 -0.04 3.15 3.23 1nscA1 PHE 351 HB3 0.03 0.01 0.05 -0.04 3.06 3.11 1nscA1 PHE 351 HD2 -0.42 0.18 -0.01 -0.04 7.28 7.00 1nscA1 PHE 351 HE2 -0.19 0.01 -0.28 -0.04 7.38 6.87 1nscA1 PHE 351 HZ 0.07 -0.07 -0.18 -0.04 7.32 7.11 1nscA1 VAL 352 H -0.33 0.62 0.30 -0.55 8.24 8.27 1nscA1 VAL 352 HA -0.35 0.10 0.56 -0.75 4.13 3.68 1nscA1 VAL 352 HB -0.03 0.06 -0.02 -0.04 2.12 2.09 1nscA1 VAL 352 HG13 0.07 -0.01 -0.26 -0.04 0.97 0.73 1nscA1 VAL 352 HG23 -0.03 0.01 0.17 -0.04 0.95 1.06 1nscA1 HIS 353 H -0.03 0.16 0.17 -0.55 8.41 8.16 1nscA1 HIS 353 HA -0.04 0.26 0.93 -0.75 4.63 5.03 1nscA1 HIS 353 HB2 -0.02 0.02 0.07 -0.04 3.26 3.29 1nscA1 HIS 353 HB3 0.01 0.01 -0.01 -0.04 3.20 3.17 1nscA1 HIS 353 HD2 0.04 0.01 -0.05 -0.04 6.97 6.93 1nscA1 HIS 353 HE1 -0.11 0.12 -0.15 -0.04 7.75 7.57 1nscA1 GLN 354 H 0.23 0.71 0.32 -0.55 8.47 9.19 1nscA1 GLN 354 HE21 0.32 0.24 0.05 -0.04 6.97 7.53 1nscA1 GLN 354 HE22 0.19 0.01 -0.03 -0.04 7.69 7.83 1nscA1 GLN 354 HA 0.16 0.13 0.80 -0.75 4.36 4.69 1nscA1 GLN 354 HB2 0.46 0.04 -0.01 -0.04 2.15 2.60 1nscA1 GLN 354 HB3 0.43 -0.11 0.25 -0.04 2.02 2.56 1nscA1 GLN 354 HG2 0.25 -0.05 -0.21 -0.04 2.40 2.35 1nscA1 GLN 354 HG3 0.19 0.09 0.00 -0.04 2.39 2.63 1nscA1 ARG 355 H 0.11 0.19 0.13 -0.55 8.46 8.34 1nscA1 ARG 355 HA 0.11 0.14 0.86 -0.75 4.34 4.70 1nscA1 ARG 355 HB2 0.06 -0.04 0.25 -0.04 1.90 2.12 1nscA1 ARG 355 HB3 0.05 0.05 0.05 -0.04 1.80 1.91 1nscA1 ARG 355 HG2 0.05 0.15 -0.04 -0.04 1.67 1.79 1nscA1 ARG 355 HG3 0.09 -0.09 -0.13 -0.04 1.67 1.51 1nscA1 ARG 355 HD2 0.02 -0.09 -0.30 -0.04 3.22 2.80 1nscA1 ARG 355 HD3 0.01 0.16 -0.38 -0.04 3.22 2.97 1nscA1 MET 356 H 0.10 0.65 0.47 -0.55 8.47 9.15 1nscA1 MET 356 HA 0.06 0.20 0.96 -0.75 4.52 4.99 1nscA1 MET 356 HB2 0.07 0.06 0.15 -0.04 2.15 2.39 1nscA1 MET 356 HB3 0.04 -0.15 0.17 -0.04 2.03 2.05 1nscA1 MET 356 HG2 0.08 0.06 -0.03 -0.04 2.63 2.70 1nscA1 MET 356 HG3 0.14 -0.00 -0.32 -0.04 2.56 2.33 1nscA1 MET 356 HE3 0.30 0.04 -0.13 -0.04 2.10 2.27 1nscA1 ALA 357 H 0.03 0.14 0.18 -0.55 8.40 8.21 1nscA1 ALA 357 HA 0.02 0.11 0.32 -0.75 4.34 4.03 1nscA1 ALA 357 HB3 0.01 0.00 0.13 -0.04 1.41 1.52 1nscA1 SER 358 H 0.02 0.00 -0.06 -0.55 8.46 7.87 1nscA1 SER 358 HA 0.01 0.24 0.87 -0.75 4.49 4.86 1nscA1 SER 358 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 1nscA1 SER 358 HB3 0.01 0.01 0.00 -0.04 3.93 3.91 1nscA1 LYS 359 H 0.05 0.16 -0.15 -0.55 8.42 7.92 1nscA1 LYS 359 HA 0.06 0.19 0.86 -0.75 4.32 4.67 1nscA1 LYS 359 HB2 0.09 -0.03 0.04 -0.04 1.87 1.94 1nscA1 LYS 359 HB3 0.03 0.08 -0.24 -0.04 1.79 1.61 1nscA1 LYS 359 HG2 0.02 -0.16 -0.04 -0.04 1.46 1.24 1nscA1 LYS 359 HG3 0.07 0.05 -0.20 -0.04 1.46 1.34 1nscA1 LYS 359 HD2 -0.04 0.01 -0.09 -0.04 1.69 1.52 1nscA1 LYS 359 HD3 -0.11 0.01 -0.06 -0.04 1.68 1.48 1nscA1 LYS 359 HE2 0.01 -0.00 -0.10 -0.04 2.99 2.86 1nscA1 LYS 359 HE3 -0.06 0.02 -0.06 -0.04 2.99 2.85 1nscA1 ILE 360 H 0.13 0.12 0.22 -0.55 8.25 8.17 1nscA1 ILE 360 HA 0.15 0.31 1.12 -0.75 4.18 5.00 1nscA1 ILE 360 HB 0.10 0.07 -0.03 -0.04 1.89 1.98 1nscA1 ILE 360 HG12 0.17 -0.03 -0.05 -0.04 1.49 1.53 1nscA1 ILE 360 HG13 0.15 0.04 -0.39 -0.04 1.21 0.97 1nscA1 ILE 360 HG23 0.08 -0.03 0.13 -0.04 0.93 1.07 1nscA1 ILE 360 HD13 0.23 0.05 0.00 -0.04 0.88 1.13 1nscA1 GLY 361 H 0.20 0.75 0.42 -0.55 8.43 9.25 1nscA1 GLY 361 HA2 -0.45 0.15 0.96 -0.51 4.01 4.16 1nscA1 GLY 361 HA3 -0.13 0.01 0.39 -0.51 4.01 3.77 1nscA1 ARG 362 H -0.32 0.73 0.33 -0.55 8.46 8.65 1nscA1 ARG 362 HA -0.19 0.17 0.90 -0.75 4.34 4.47 1nscA1 ARG 362 HB2 0.04 0.04 0.19 -0.04 1.90 2.13 1nscA1 ARG 362 HB3 -0.07 0.03 0.00 -0.04 1.80 1.72 1nscA1 ARG 362 HG2 0.11 0.01 -0.05 -0.04 1.67 1.70 1nscA1 ARG 362 HG3 0.09 -0.04 -0.28 -0.04 1.67 1.40 1nscA1 ARG 362 HD2 0.13 0.03 -0.07 -0.04 3.22 3.27 1nscA1 ARG 362 HD3 0.43 0.01 -0.07 -0.04 3.22 3.54 1nscA1 TRP 363 H -0.08 0.63 0.24 -0.55 7.97 8.21 1nscA1 TRP 363 HE1 0.11 -0.02 -0.14 -0.04 10.20 10.11 1nscA1 TRP 363 HA -0.18 0.27 0.96 -0.75 4.62 4.91 1nscA1 TRP 363 HB2 -0.22 0.02 0.05 -0.04 3.23 3.04 1nscA1 TRP 363 HB3 -0.46 0.01 -0.07 -0.04 3.23 2.67 1nscA1 TRP 363 HD1 -0.06 0.07 -0.27 -0.04 7.22 6.92 1nscA1 TRP 363 HE3 -0.50 0.06 -0.15 -0.04 7.59 6.96 1nscA1 TRP 363 HZ2 0.22 0.01 -0.24 -0.04 7.44 7.40 1nscA1 TRP 363 HZ3 -0.14 0.01 -0.12 -0.04 7.13 6.85 1nscA1 TRP 363 HH2 0.14 0.17 -0.14 -0.04 7.19 7.32 1nscA1 TYR 364 H 0.22 0.68 0.35 -0.55 8.29 8.99 1nscA1 TYR 364 HA 0.19 0.30 0.89 -0.75 4.56 5.19 1nscA1 TYR 364 HB2 0.08 -0.10 -0.07 -0.04 3.06 2.93 1nscA1 TYR 364 HB3 0.07 0.16 0.03 -0.04 2.98 3.20 1nscA1 TYR 364 HD2 0.03 0.07 -0.14 -0.04 7.15 7.08 1nscA1 TYR 364 HE2 -0.13 -0.01 -0.10 -0.04 6.85 6.57 1nscA1 SER 365 H 0.21 0.45 0.21 -0.55 8.46 8.78 1nscA1 SER 365 HA 0.15 0.31 1.00 -0.75 4.49 5.19 1nscA1 SER 365 HB2 0.05 0.03 0.01 -0.04 3.95 3.99 1nscA1 SER 365 HB3 0.02 -0.07 -0.09 -0.04 3.93 3.75 1nscA1 ARG 366 H 0.14 0.49 0.30 -0.55 8.46 8.84 1nscA1 ARG 366 HA 0.07 0.17 0.46 -0.75 4.34 4.29 1nscA1 ARG 366 HB2 0.02 0.16 0.09 -0.04 1.90 2.13 1nscA1 ARG 366 HB3 0.01 0.03 -0.03 -0.04 1.80 1.77 1nscA1 ARG 366 HG2 0.16 -0.17 -0.16 -0.04 1.67 1.46 1nscA1 ARG 366 HG3 0.13 0.12 -0.28 -0.04 1.67 1.60 1nscA1 ARG 366 HD2 -0.04 0.20 -0.07 -0.04 3.22 3.27 1nscA1 ARG 366 HD3 -0.22 -0.02 -0.19 -0.04 3.22 2.75 1nscA1 THR 367 H 0.05 0.23 0.05 -0.55 8.28 8.06 1nscA1 THR 367 HA 0.06 0.18 0.37 -0.75 4.39 4.25 1nscA1 THR 367 HB 0.02 -0.04 0.21 -0.04 4.32 4.47 1nscA1 THR 367 HG23 0.02 0.01 0.06 -0.04 1.22 1.26 1nscA1 MET 368 H 0.05 0.32 0.04 -0.55 8.47 8.33 1nscA1 MET 368 HA 0.08 0.08 0.61 -0.75 4.52 4.54 1nscA1 MET 368 HB2 0.05 -0.10 0.07 -0.04 2.15 2.14 1nscA1 MET 368 HB3 0.04 0.02 0.05 -0.04 2.03 2.10 1nscA1 MET 368 HG2 0.04 -0.01 -0.08 -0.04 2.63 2.54 1nscA1 MET 368 HG3 0.07 0.04 0.04 -0.04 2.56 2.67 1nscA1 MET 368 HE3 0.06 0.05 -0.00 -0.04 2.10 2.17 1nscA1 SER 369 H 0.03 0.45 0.15 -0.55 8.46 8.54 1nscA1 SER 369 HA 0.02 0.01 0.56 -0.75 4.49 4.32 1nscA1 SER 369 HB2 0.01 -0.00 0.12 -0.04 3.95 4.04 1nscA1 SER 369 HB3 0.00 0.21 0.23 -0.04 3.93 4.33 1nscA1 LYS 370 H 0.01 0.04 0.19 -0.55 8.42 8.11 1nscA1 LYS 370 HA 0.01 0.32 0.56 -0.75 4.32 4.46 1nscA1 LYS 370 HB2 0.01 -0.15 0.09 -0.04 1.87 1.78 1nscA1 LYS 370 HB3 0.01 0.26 0.10 -0.04 1.79 2.11 1nscA1 LYS 370 HG2 0.02 0.16 -0.04 -0.04 1.46 1.56 1nscA1 LYS 370 HG3 0.02 -0.05 0.03 -0.04 1.46 1.41 1nscA1 LYS 370 HD2 0.02 0.04 -0.15 -0.04 1.69 1.56 1nscA1 LYS 370 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.57 1nscA1 LYS 370 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1nscA1 LYS 370 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 1nscA1 THR 371 H -0.01 -0.13 -0.10 -0.55 8.28 7.49 1nscA1 THR 371 HA -0.03 0.25 0.94 -0.75 4.39 4.79 1nscA1 THR 371 HB -0.03 0.02 0.04 -0.04 4.32 4.31 1nscA1 THR 371 HG23 -0.01 0.00 -0.14 -0.04 1.22 1.02 1nscA1 GLU 372 H -0.03 0.00 0.00 -0.55 8.60 8.03 1nscA1 GLU 372 HA -0.09 0.23 0.82 -0.75 4.29 4.49 1nscA1 GLU 372 HB2 -0.02 -0.02 -0.05 -0.04 2.09 1.96 1nscA1 GLU 372 HB3 -0.04 0.02 0.02 -0.04 1.99 1.95 1nscA1 GLU 372 HG2 -0.03 0.10 -0.25 -0.04 2.34 2.12 1nscA1 GLU 372 HG3 -0.02 -0.12 -0.07 -0.04 2.34 2.09 1nscA1 ARG 373 H -0.21 0.11 0.07 -0.55 8.46 7.88 1nscA1 ARG 373 HA -0.15 0.26 0.67 -0.75 4.34 4.37 1nscA1 ARG 373 HB2 -0.93 -0.12 0.23 -0.04 1.90 1.04 1nscA1 ARG 373 HB3 -0.92 0.13 0.22 -0.04 1.80 1.18 1nscA1 ARG 373 HG2 -0.36 0.14 -0.03 -0.04 1.67 1.39 1nscA1 ARG 373 HG3 -0.53 -0.06 0.03 -0.04 1.67 1.08 1nscA1 ARG 373 HD2 -1.90 -0.08 0.08 -0.04 3.22 1.27 1nscA1 ARG 373 HD3 -0.99 -0.07 0.12 -0.04 3.22 2.24 1nscA1 MET 374 H -0.01 0.51 0.04 -0.55 8.47 8.47 1nscA1 MET 374 HA 0.10 0.13 1.02 -0.75 4.52 5.01 1nscA1 MET 374 HB2 0.02 -0.14 0.06 -0.04 2.15 2.05 1nscA1 MET 374 HB3 0.04 0.24 0.03 -0.04 2.03 2.30 1nscA1 MET 374 HG2 0.03 -0.17 -0.37 -0.04 2.63 2.08 1nscA1 MET 374 HG3 0.03 -0.02 -0.08 -0.04 2.56 2.46 1nscA1 MET 374 HE3 0.05 0.02 -0.26 -0.04 2.10 1.87 1nscA1 GLY 375 H 0.07 0.63 0.09 -0.55 8.43 8.68 1nscA1 GLY 375 HA2 0.04 0.15 -0.03 -0.51 4.01 3.66 1nscA1 GLY 375 HA3 0.04 -0.10 0.26 -0.51 4.01 3.71 1nscA1 MET 376 H 0.02 0.56 0.26 -0.55 8.47 8.76 1nscA1 MET 376 HA 0.05 0.31 0.52 -0.75 4.52 4.64 1nscA1 MET 376 HB2 0.05 0.09 -0.31 -0.04 2.15 1.94 1nscA1 MET 376 HB3 -0.02 -0.19 -0.02 -0.04 2.03 1.75 1nscA1 MET 376 HG2 0.01 -0.05 -0.17 -0.04 2.63 2.39 1nscA1 MET 376 HG3 -0.01 0.01 -0.18 -0.04 2.56 2.35 1nscA1 MET 376 HE3 0.12 0.04 -0.20 -0.04 2.10 2.01 1nscA1 GLU 377 H 0.05 0.86 0.30 -0.55 8.60 9.27 1nscA1 GLU 377 HA -0.12 0.02 1.11 -0.75 4.29 4.55 1nscA1 GLU 377 HB2 0.12 0.08 -0.10 -0.04 2.09 2.15 1nscA1 GLU 377 HB3 -0.36 -0.02 0.04 -0.04 1.99 1.62 1nscA1 GLU 377 HG2 0.07 -0.12 -0.16 -0.04 2.34 2.09 1nscA1 GLU 377 HG3 0.12 0.15 -0.16 -0.04 2.34 2.42 1nscA1 LEU 378 H -0.38 0.56 0.29 -0.55 8.37 8.29 1nscA1 LEU 378 HA -0.05 0.28 0.73 -0.75 4.35 4.56 1nscA1 LEU 378 HB2 -0.20 0.00 -0.09 -0.04 1.64 1.32 1nscA1 LEU 378 HB3 -0.13 -0.07 -0.20 -0.04 1.64 1.19 1nscA1 LEU 378 HG -0.25 -0.05 -0.18 -0.04 1.64 1.12 1nscA1 LEU 378 HD13 -0.20 -0.00 -0.15 -0.04 0.93 0.53 1nscA1 LEU 378 HD23 -0.21 0.03 -0.11 -0.04 0.89 0.56 1nscA1 TYR 379 H 0.14 0.69 0.39 -0.55 8.29 8.96 1nscA1 TYR 379 HA -0.10 0.18 0.86 -0.75 4.56 4.74 1nscA1 TYR 379 HB2 0.03 0.04 -0.08 -0.04 3.06 3.01 1nscA1 TYR 379 HB3 -0.05 -0.05 -0.15 -0.04 2.98 2.69 1nscA1 TYR 379 HD2 -0.03 0.03 -0.57 -0.04 7.15 6.54 1nscA1 TYR 379 HE2 0.04 0.02 -0.14 -0.04 6.85 6.72 1nscA1 VAL 380 H -0.09 0.59 0.30 -0.55 8.24 8.49 1nscA1 VAL 380 HA -0.42 0.38 0.94 -0.75 4.13 4.27 1nscA1 VAL 380 HB -1.67 0.00 -0.19 -0.04 2.12 0.22 1nscA1 VAL 380 HG13 -0.47 0.02 -0.07 -0.04 0.97 0.40 1nscA1 VAL 380 HG23 -1.73 -0.01 -0.15 -0.04 0.95 -0.97 1nscA1 ARG 381 H -0.40 0.60 0.30 -0.55 8.46 8.42 1nscA1 ARG 381 HA -0.15 0.06 0.66 -0.75 4.34 4.15 1nscA1 ARG 381 HB2 -0.05 -0.00 -0.03 -0.04 1.90 1.78 1nscA1 ARG 381 HB3 0.00 0.01 0.09 -0.04 1.80 1.86 1nscA1 ARG 381 HG2 -0.04 -0.01 -0.13 -0.04 1.67 1.46 1nscA1 ARG 381 HG3 -0.04 0.18 -0.18 -0.04 1.67 1.58 1nscA1 ARG 381 HD2 -0.05 -0.02 0.15 -0.04 3.22 3.26 1nscA1 ARG 381 HD3 -0.06 0.02 -0.09 -0.04 3.22 3.05 1nscA1 TYR 382 H 0.00 0.14 0.15 -0.55 8.29 8.03 1nscA1 TYR 382 HA -0.05 0.26 1.06 -0.75 4.56 5.08 1nscA1 TYR 382 HB2 -0.04 -0.02 0.14 -0.04 3.06 3.10 1nscA1 TYR 382 HB3 -0.02 -0.04 0.04 -0.04 2.98 2.93 1nscA1 TYR 382 HD2 -0.05 -0.01 -0.15 -0.04 7.15 6.91 1nscA1 TYR 382 HE2 -0.03 0.04 -0.05 -0.04 6.85 6.77 1nscA1 ASP 383 H 0.09 0.69 0.37 -0.55 8.40 9.01 1nscA1 ASP 383 HA 0.05 0.06 0.39 -0.75 4.63 4.37 1nscA1 ASP 383 HB2 0.06 0.11 -0.23 -0.04 2.71 2.60 1nscA1 ASP 383 HB3 0.03 -0.14 0.22 -0.04 2.70 2.77 1nscA1 GLY 384 H 0.01 0.03 0.16 -0.55 8.43 8.08 1nscA1 GLY 384 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.81 1nscA1 GLY 384 HA3 -0.02 0.13 0.46 -0.51 4.01 4.07 1nscA1 ASP 385 H -0.04 0.14 0.12 -0.55 8.40 8.08 1nscA1 ASP 385 HA -0.13 0.33 0.93 -0.75 4.63 5.01 1nscA1 ASP 385 HB2 -0.04 0.07 -0.03 -0.04 2.71 2.67 1nscA1 ASP 385 HB3 -0.00 -0.10 0.16 -0.04 2.70 2.72 1nscA1 PRO 386 HA -0.21 0.10 0.36 -0.51 4.44 4.18 1nscA1 PRO 386 HB2 -1.24 0.06 -0.01 -0.04 2.28 1.05 1nscA1 PRO 386 HB3 -0.75 0.08 0.07 -0.04 2.02 1.38 1nscA1 PRO 386 HG2 -0.64 0.06 -0.01 -0.04 2.03 1.40 1nscA1 PRO 386 HG3 -0.25 0.10 -0.03 -0.04 2.03 1.81 1nscA1 PRO 386 HD2 -0.40 0.08 0.12 -0.04 3.68 3.45 1nscA1 PRO 386 HD3 -0.17 0.31 -0.04 -0.04 3.65 3.71 1nscA1 TRP 387 H -0.07 0.00 -0.48 -0.55 7.97 6.87 1nscA1 TRP 387 HE1 0.29 0.44 0.10 -0.04 10.20 10.99 1nscA1 TRP 387 HA -0.09 0.33 0.41 -0.75 4.62 4.51 1nscA1 TRP 387 HB2 -0.03 -0.09 -0.01 -0.04 3.23 3.06 1nscA1 TRP 387 HB3 -0.02 0.01 -0.03 -0.04 3.23 3.15 1nscA1 TRP 387 HD1 -0.06 0.07 -0.35 -0.04 7.22 6.84 1nscA1 TRP 387 HE3 0.02 -0.02 -0.08 -0.04 7.59 7.47 1nscA1 TRP 387 HZ2 0.11 0.20 -0.04 -0.04 7.44 7.66 1nscA1 TRP 387 HZ3 0.03 -0.02 -0.08 -0.04 7.13 7.01 1nscA1 TRP 387 HH2 0.04 -0.04 -0.11 -0.04 7.19 7.05 1nscA1 THR 388 H 0.08 0.22 -0.12 -0.55 8.28 7.91 1nscA1 THR 388 HA 0.06 0.25 0.95 -0.75 4.39 4.90 1nscA1 THR 388 HB 0.04 -0.01 0.08 -0.04 4.32 4.39 1nscA1 THR 388 HG23 0.12 -0.01 -0.11 -0.04 1.22 1.17 1nscA1 ASP 389 H -0.01 0.44 0.05 -0.55 8.40 8.33 1nscA1 ASP 389 HA -0.02 0.02 0.61 -0.75 4.63 4.49 1nscA1 ASP 389 HB2 -0.06 0.08 0.02 -0.04 2.71 2.71 1nscA1 ASP 389 HB3 -0.04 -0.04 -0.05 -0.04 2.70 2.52 1nscA1 SER 390 H -0.02 0.09 0.19 -0.55 8.46 8.18 1nscA1 SER 390 HA -0.04 0.42 0.31 -0.75 4.49 4.44 1nscA1 SER 390 HB2 -0.02 0.02 0.06 -0.04 3.95 3.98 1nscA1 SER 390 HB3 -0.01 0.08 0.03 -0.04 3.93 3.99 1nscA1 ASP 391 H -0.04 -0.07 -0.17 -0.55 8.40 7.57 1nscA1 ASP 391 HA -0.04 -0.01 0.32 -0.75 4.63 4.14 1nscA1 ASP 391 HB2 -0.05 0.03 -0.07 -0.04 2.71 2.59 1nscA1 ASP 391 HB3 -0.03 0.10 0.04 -0.04 2.70 2.76 1nscA1 ALA 392 H -0.05 0.06 0.17 -0.55 8.40 8.03 1nscA1 ALA 392 HA -0.13 -0.04 0.61 -0.75 4.34 4.02 1nscA1 ALA 392 HB3 -0.05 0.03 0.10 -0.04 1.41 1.44 1nscA1 LEU 393 H -0.15 0.05 0.15 -0.55 8.37 7.87 1nscA1 LEU 393 HA -0.05 0.13 0.63 -0.75 4.35 4.31 1nscA1 LEU 393 HB2 -0.18 -0.02 -0.04 -0.04 1.64 1.37 1nscA1 LEU 393 HB3 0.02 0.01 -0.10 -0.04 1.64 1.52 1nscA1 LEU 393 HG -0.26 -0.06 0.01 -0.04 1.64 1.28 1nscA1 LEU 393 HD13 -0.45 0.03 -0.12 -0.04 0.93 0.35 1nscA1 LEU 393 HD23 -0.15 0.01 -0.14 -0.04 0.89 0.56 1nscA1 ALA 394 H 0.00 0.61 0.30 -0.55 8.40 8.76 1nscA1 ALA 394 HA 0.07 0.04 0.59 -0.75 4.34 4.30 1nscA1 ALA 394 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 1nscA1 HIS 395 H 0.16 0.16 0.22 -0.55 8.41 8.41 1nscA1 HIS 395 HA -0.75 0.13 0.63 -0.75 4.63 3.89 1nscA1 HIS 395 HB2 -0.05 0.04 0.14 -0.04 3.26 3.36 1nscA1 HIS 395 HB3 -0.07 -0.04 0.15 -0.04 3.20 3.20 1nscA1 HIS 395 HD2 -0.21 0.06 -0.02 -0.04 6.97 6.76 1nscA1 HIS 395 HE1 -0.08 -0.10 -0.17 -0.04 7.75 7.36 1nscA1 SER 396 H -0.63 0.77 0.42 -0.55 8.46 8.47 1nscA1 SER 396 HA -0.01 0.16 0.89 -0.75 4.49 4.77 1nscA1 SER 396 HB2 -0.02 -0.02 -0.27 -0.04 3.95 3.60 1nscA1 SER 396 HB3 0.20 -0.06 0.09 -0.04 3.93 4.12 1nscA1 GLY 397 H -0.75 0.18 0.12 -0.55 8.43 7.44 1nscA1 GLY 397 HA2 0.10 0.01 0.22 -0.51 4.01 3.84 1nscA1 GLY 397 HA3 0.01 0.21 0.73 -0.51 4.01 4.45 1nscA1 VAL 398 H 0.07 0.21 0.06 -0.55 8.24 8.03 1nscA1 VAL 398 HA -0.02 0.14 0.80 -0.75 4.13 4.29 1nscA1 VAL 398 HB 0.07 0.00 0.06 -0.04 2.12 2.21 1nscA1 VAL 398 HG13 0.03 -0.01 -0.29 -0.04 0.97 0.66 1nscA1 VAL 398 HG23 0.11 0.00 -0.03 -0.04 0.95 0.99 1nscA1 MET 399 H -0.13 0.60 0.35 -0.55 8.47 8.75 1nscA1 MET 399 HA -0.34 0.16 0.66 -0.75 4.52 4.24 1nscA1 MET 399 HB2 -0.27 0.09 -0.05 -0.04 2.15 1.87 1nscA1 MET 399 HB3 -0.73 -0.04 -0.12 -0.04 2.03 1.09 1nscA1 MET 399 HG2 -1.17 -0.01 -0.21 -0.04 2.63 1.20 1nscA1 MET 399 HG3 -0.37 -0.01 -0.25 -0.04 2.56 1.89 1nscA1 MET 399 HE3 -0.13 0.01 -0.35 -0.04 2.10 1.58 1nscA1 VAL 400 H -0.05 0.54 0.25 -0.55 8.24 8.44 1nscA1 VAL 400 HA 0.02 0.14 0.86 -0.75 4.13 4.39 1nscA1 VAL 400 HB 0.02 -0.08 -0.04 -0.04 2.12 1.98 1nscA1 VAL 400 HG13 0.05 0.14 -0.17 -0.04 0.97 0.95 1nscA1 VAL 400 HG23 0.03 0.02 -0.23 -0.04 0.95 0.73 1nscA1 SER 401 H 0.01 0.19 0.11 -0.55 8.46 8.23 1nscA1 SER 401 HA 0.02 0.14 0.45 -0.75 4.49 4.34 1nscA1 SER 401 HB2 0.02 -0.01 0.11 -0.04 3.95 4.02 1nscA1 SER 401 HB3 0.01 0.08 0.06 -0.04 3.93 4.03 1nscA1 MET 402 H 0.02 0.17 0.16 -0.55 8.47 8.28 1nscA1 MET 402 HA 0.03 0.14 0.04 -0.75 4.52 3.98 1nscA1 MET 402 HB2 0.03 -0.00 0.11 -0.04 2.15 2.24 1nscA1 MET 402 HB3 0.02 0.04 -0.04 -0.04 2.03 2.01 1nscA1 MET 402 HG2 0.03 0.02 0.04 -0.04 2.63 2.68 1nscA1 MET 402 HG3 0.03 0.00 -0.11 -0.04 2.56 2.44 1nscA1 MET 402 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 1nscA1 LYS 403 H 0.02 -0.05 -0.53 -0.55 8.42 7.31 1nscA1 LYS 403 HA 0.02 0.14 0.50 -0.75 4.32 4.24 1nscA1 LYS 403 HB2 0.01 -0.03 -0.02 -0.04 1.87 1.79 1nscA1 LYS 403 HB3 0.01 0.02 0.08 -0.04 1.79 1.87 1nscA1 LYS 403 HG2 0.01 0.05 -0.00 -0.04 1.46 1.48 1nscA1 LYS 403 HG3 0.02 -0.09 -0.06 -0.04 1.46 1.28 1nscA1 LYS 403 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1nscA1 LYS 403 HD3 0.00 0.01 -0.02 -0.04 1.68 1.64 1nscA1 LYS 403 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1nscA1 LYS 403 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1nscA1 GLU 404 H 0.04 0.44 -0.29 -0.55 8.60 8.24 1nscA1 GLU 404 HA 0.04 0.15 0.78 -0.75 4.29 4.51 1nscA1 GLU 404 HB2 0.03 0.00 0.09 -0.04 2.09 2.18 1nscA1 GLU 404 HB3 0.04 0.11 0.06 -0.04 1.99 2.15 1nscA1 GLU 404 HG2 0.01 -0.11 -0.19 -0.04 2.34 2.01 1nscA1 GLU 404 HG3 0.00 0.10 0.11 -0.04 2.34 2.51 1nscA1 PRO 405 HA 0.23 0.21 0.66 -0.51 4.44 5.03 1nscA1 PRO 405 HB2 0.06 -0.15 0.08 -0.04 2.28 2.24 1nscA1 PRO 405 HB3 0.15 0.06 0.20 -0.04 2.02 2.40 1nscA1 PRO 405 HG2 -0.02 -0.10 0.05 -0.04 2.03 1.92 1nscA1 PRO 405 HG3 -0.08 0.16 0.00 -0.04 2.03 2.07 1nscA1 PRO 405 HD2 0.04 -0.05 0.27 -0.04 3.68 3.89 1nscA1 PRO 405 HD3 0.05 0.17 0.22 -0.04 3.65 4.05 1nscA1 GLY 406 H 0.32 0.67 -0.03 -0.55 8.43 8.85 1nscA1 GLY 406 HA2 0.20 0.09 0.62 -0.51 4.01 4.41 1nscA1 GLY 406 HA3 0.14 0.22 0.14 -0.51 4.01 4.01 1nscA1 TRP 407 H 0.39 0.60 0.11 -0.55 7.97 8.52 1nscA1 TRP 407 HE1 -0.00 0.06 0.09 -0.04 10.20 10.30 1nscA1 TRP 407 HA 0.12 0.19 0.98 -0.75 4.62 5.16 1nscA1 TRP 407 HB2 0.03 -0.01 0.12 -0.04 3.23 3.34 1nscA1 TRP 407 HB3 0.04 -0.03 0.26 -0.04 3.23 3.45 1nscA1 TRP 407 HD1 0.01 -0.17 -0.37 -0.04 7.22 6.66 1nscA1 TRP 407 HE3 -0.07 0.00 0.08 -0.04 7.59 7.56 1nscA1 TRP 407 HZ2 0.03 -0.03 0.02 -0.04 7.44 7.42 1nscA1 TRP 407 HZ3 0.09 0.03 0.03 -0.04 7.13 7.23 1nscA1 TRP 407 HH2 0.15 -0.02 0.01 -0.04 7.19 7.29 1nscA1 TYR 408 H 0.50 -0.03 0.22 -0.55 8.29 8.43 1nscA1 TYR 408 HA 0.20 0.24 0.38 -0.75 4.56 4.63 1nscA1 TYR 408 HB2 0.30 -0.14 0.20 -0.04 3.06 3.38 1nscA1 TYR 408 HB3 0.29 0.17 0.06 -0.04 2.98 3.47 1nscA1 TYR 408 HD2 0.21 0.04 0.06 -0.04 7.15 7.42 1nscA1 TYR 408 HE2 0.14 0.05 0.09 -0.04 6.85 7.09 1nscA1 SER 409 H 0.23 0.51 0.21 -0.55 8.46 8.86 1nscA1 SER 409 HA 0.10 0.18 0.83 -0.75 4.49 4.85 1nscA1 SER 409 HB2 0.03 -0.06 0.14 -0.04 3.95 4.02 1nscA1 SER 409 HB3 0.08 -0.01 0.06 -0.04 3.93 4.03 1nscA1 PHE 410 H -0.26 0.51 0.37 -0.55 8.34 8.40 1nscA1 PHE 410 HA 0.17 0.23 0.85 -0.75 4.62 5.11 1nscA1 PHE 410 HB2 0.21 0.01 0.18 -0.04 3.15 3.50 1nscA1 PHE 410 HB3 0.20 0.19 -0.19 -0.04 3.06 3.22 1nscA1 PHE 410 HD2 0.32 0.10 -0.27 -0.04 7.28 7.39 1nscA1 PHE 410 HE2 0.08 -0.02 -0.25 -0.04 7.38 7.15 1nscA1 PHE 410 HZ 0.06 -0.03 -0.26 -0.04 7.32 7.05 1nscA1 GLY 411 H 0.32 0.24 0.39 -0.55 8.43 8.83 1nscA1 GLY 411 HA2 0.15 0.22 1.22 -0.51 4.01 5.09 1nscA1 GLY 411 HA3 0.11 0.27 0.50 -0.51 4.01 4.38 1nscA1 PHE 412 H -0.02 0.67 0.47 -0.55 8.34 8.92 1nscA1 PHE 412 HA 0.16 0.12 0.45 -0.75 4.62 4.60 1nscA1 PHE 412 HB2 0.22 -0.09 0.18 -0.04 3.15 3.41 1nscA1 PHE 412 HB3 0.33 0.20 0.15 -0.04 3.06 3.70 1nscA1 PHE 412 HD2 0.26 0.03 -0.39 -0.04 7.28 7.14 1nscA1 PHE 412 HE2 0.10 -0.01 -0.29 -0.04 7.38 7.14 1nscA1 PHE 412 HZ 0.07 -0.02 -0.22 -0.04 7.32 7.11 1nscA1 GLU 413 H 0.33 0.21 0.24 -0.55 8.60 8.84 1nscA1 GLU 413 HA -0.08 0.37 1.12 -0.75 4.29 4.93 1nscA1 GLU 413 HB2 0.12 -0.02 0.09 -0.04 2.09 2.24 1nscA1 GLU 413 HB3 0.04 0.00 -0.06 -0.04 1.99 1.93 1nscA1 GLU 413 HG2 0.00 0.07 -0.10 -0.04 2.34 2.27 1nscA1 GLU 413 HG3 0.09 -0.07 -0.17 -0.04 2.34 2.15 1nscA1 ILE 414 H -0.03 0.76 0.37 -0.55 8.25 8.80 1nscA1 ILE 414 HA 0.14 0.11 0.74 -0.75 4.18 4.41 1nscA1 ILE 414 HB -0.01 -0.02 0.08 -0.04 1.89 1.90 1nscA1 ILE 414 HG12 0.27 -0.01 -0.14 -0.04 1.49 1.55 1nscA1 ILE 414 HG13 0.04 0.01 -0.16 -0.04 1.21 1.06 1nscA1 ILE 414 HG23 0.06 0.02 -0.17 -0.04 0.93 0.81 1nscA1 ILE 414 HD13 0.06 0.00 -0.12 -0.04 0.88 0.78 1nscA1 LYS 415 H 0.06 0.20 0.04 -0.55 8.42 8.17 1nscA1 LYS 415 HA 0.02 0.07 0.75 -0.75 4.32 4.41 1nscA1 LYS 415 HB2 0.02 0.09 0.14 -0.04 1.87 2.07 1nscA1 LYS 415 HB3 0.02 0.11 0.04 -0.04 1.79 1.92 1nscA1 LYS 415 HG2 0.05 -0.06 -0.22 -0.04 1.46 1.19 1nscA1 LYS 415 HG3 0.02 -0.03 -0.29 -0.04 1.46 1.12 1nscA1 LYS 415 HD2 0.03 0.04 -0.07 -0.04 1.69 1.64 1nscA1 LYS 415 HD3 0.03 -0.00 -0.10 -0.04 1.68 1.57 1nscA1 LYS 415 HE2 0.06 -0.04 -0.10 -0.04 2.99 2.86 1nscA1 LYS 415 HE3 0.04 -0.03 -0.09 -0.04 2.99 2.87 1nscA1 ASP 416 H 0.00 0.40 0.32 -0.55 8.40 8.58 1nscA1 ASP 416 HA 0.00 0.14 0.78 -0.75 4.63 4.79 1nscA1 ASP 416 HB2 -0.01 0.02 0.07 -0.04 2.71 2.75 1nscA1 ASP 416 HB3 -0.01 0.04 0.09 -0.04 2.70 2.78 1nscA1 LYS 417 H -0.00 0.09 0.13 -0.55 8.42 8.09 1nscA1 LYS 417 HA 0.00 0.12 0.31 -0.75 4.32 4.00 1nscA1 LYS 417 HB2 -0.00 -0.09 0.20 -0.04 1.87 1.93 1nscA1 LYS 417 HB3 -0.00 0.04 0.03 -0.04 1.79 1.82 1nscA1 LYS 417 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.47 1nscA1 LYS 417 HG3 -0.00 0.03 0.06 -0.04 1.46 1.51 1nscA1 LYS 417 HD2 0.00 0.09 0.00 -0.04 1.69 1.74 1nscA1 LYS 417 HD3 -0.00 -0.08 0.12 -0.04 1.68 1.67 1nscA1 LYS 417 HE2 0.00 0.03 0.04 -0.04 2.99 3.02 1nscA1 LYS 417 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.96 1nscA1 LYS 418 H -0.00 -0.02 -0.07 -0.55 8.42 7.77 1nscA1 LYS 418 HA 0.00 0.26 0.87 -0.75 4.32 4.69 1nscA1 LYS 418 HB2 -0.00 -0.05 0.01 -0.04 1.87 1.79 1nscA1 LYS 418 HB3 -0.00 0.01 0.11 -0.04 1.79 1.86 1nscA1 LYS 418 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.40 1nscA1 LYS 418 HG3 -0.00 0.02 -0.45 -0.04 1.46 0.99 1nscA1 LYS 418 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 1nscA1 LYS 418 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1nscA1 LYS 418 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.93 1nscA1 LYS 418 HE3 -0.00 0.05 -0.05 -0.04 2.99 2.94 1nscA1 CYS 419 H 0.00 0.15 -0.15 -0.55 8.50 7.96 1nscA1 CYS 419 HA 0.00 0.23 0.71 -0.75 4.58 4.77 1nscA1 CYS 419 HB2 0.00 0.11 -0.33 -0.04 2.97 2.70 1nscA1 CYS 419 HB3 0.00 0.05 -0.32 -0.04 2.97 2.66 1nscA1 ASP 420 H 0.01 0.54 0.23 -0.55 8.40 8.63 1nscA1 ASP 420 HA 0.00 0.23 1.04 -0.75 4.63 5.15 1nscA1 ASP 420 HB2 0.02 0.04 0.05 -0.04 2.71 2.77 1nscA1 ASP 420 HB3 0.02 0.01 -0.00 -0.04 2.70 2.68 1nscA1 VAL 421 H -0.03 0.78 0.37 -0.55 8.24 8.82 1nscA1 VAL 421 HA -0.11 0.18 0.96 -0.75 4.13 4.40 1nscA1 VAL 421 HB -0.08 -0.10 0.20 -0.04 2.12 2.10 1nscA1 VAL 421 HG13 -0.21 0.04 -0.06 -0.04 0.97 0.70 1nscA1 VAL 421 HG23 -0.06 -0.00 -0.06 -0.04 0.95 0.78 1nscA1 PRO 422 HA -0.16 0.16 0.84 -0.51 4.44 4.76 1nscA1 PRO 422 HB2 -0.10 -0.01 -0.10 -0.04 2.28 2.03 1nscA1 PRO 422 HB3 -0.04 0.23 0.13 -0.04 2.02 2.30 1nscA1 PRO 422 HG2 -0.32 -0.06 0.11 -0.04 2.03 1.72 1nscA1 PRO 422 HG3 -0.04 0.03 0.11 -0.04 2.03 2.09 1nscA1 PRO 422 HD2 -0.16 0.11 0.38 -0.04 3.68 3.97 1nscA1 PRO 422 HD3 -0.06 0.21 0.14 -0.04 3.65 3.90 1nscA1 CYS 423 H -0.34 0.68 0.52 -0.55 8.50 8.81 1nscA1 CYS 423 HA -0.39 0.13 1.01 -0.75 4.58 4.57 1nscA1 CYS 423 HB2 -1.76 -0.04 -0.09 -0.04 2.97 1.03 1nscA1 CYS 423 HB3 -0.49 0.07 -0.04 -0.04 2.97 2.47 1nscA1 ILE 424 H 0.08 0.76 0.36 -0.55 8.25 8.91 1nscA1 ILE 424 HA 0.01 0.29 1.03 -0.75 4.18 4.76 1nscA1 ILE 424 HB 0.10 -0.06 0.01 -0.04 1.89 1.90 1nscA1 ILE 424 HG12 0.04 0.04 -0.13 -0.04 1.49 1.39 1nscA1 ILE 424 HG13 0.08 -0.06 -0.44 -0.04 1.21 0.76 1nscA1 ILE 424 HG23 -0.03 -0.00 -0.21 -0.04 0.93 0.65 1nscA1 ILE 424 HD13 -0.07 0.01 -0.42 -0.04 0.88 0.35 1nscA1 GLY 425 H -0.40 0.67 0.34 -0.55 8.43 8.49 1nscA1 GLY 425 HA2 -0.02 0.28 1.06 -0.51 4.01 4.82 1nscA1 GLY 425 HA3 -0.62 -0.03 0.30 -0.51 4.01 3.14 1nscA1 ILE 426 H 0.01 0.59 0.32 -0.55 8.25 8.62 1nscA1 ILE 426 HA 0.04 0.27 1.01 -0.75 4.18 4.75 1nscA1 ILE 426 HB 0.09 -0.13 0.01 -0.04 1.89 1.82 1nscA1 ILE 426 HG12 0.01 0.05 -0.22 -0.04 1.49 1.29 1nscA1 ILE 426 HG13 -0.00 -0.08 -0.66 -0.04 1.21 0.42 1nscA1 ILE 426 HG23 0.10 0.04 -0.25 -0.04 0.93 0.78 1nscA1 ILE 426 HD13 0.00 -0.03 -0.24 -0.04 0.88 0.57 1nscA1 GLU 427 H 0.25 0.94 0.26 -0.55 8.60 9.50 1nscA1 GLU 427 HA 0.18 0.18 0.68 -0.75 4.29 4.57 1nscA1 GLU 427 HB2 0.32 0.10 0.11 -0.04 2.09 2.58 1nscA1 GLU 427 HB3 0.30 -0.11 0.25 -0.04 1.99 2.39 1nscA1 GLU 427 HG2 -0.06 -0.06 -0.25 -0.04 2.34 1.93 1nscA1 GLU 427 HG3 0.04 0.05 -0.02 -0.04 2.34 2.38 1nscA1 MET 428 H -0.01 0.74 0.20 -0.55 8.47 8.85 1nscA1 MET 428 HA 0.00 0.14 0.64 -0.75 4.52 4.55 1nscA1 MET 428 HB2 -0.04 -0.12 0.09 -0.04 2.15 2.03 1nscA1 MET 428 HB3 -0.04 -0.00 0.03 -0.04 2.03 1.97 1nscA1 MET 428 HG2 0.07 0.24 -0.18 -0.04 2.63 2.72 1nscA1 MET 428 HG3 0.07 0.04 -0.50 -0.04 2.56 2.13 1nscA1 MET 428 HE3 0.04 0.04 -0.11 -0.04 2.10 2.03 1nscA1 VAL 429 H -0.62 0.15 -0.02 -0.55 8.24 7.20 1nscA1 VAL 429 HA -0.66 0.16 0.72 -0.75 4.13 3.59 1nscA1 VAL 429 HB -2.79 -0.02 0.10 -0.04 2.12 -0.64 1nscA1 VAL 429 HG13 -1.35 0.02 -0.23 -0.04 0.97 -0.63 1nscA1 VAL 429 HG23 -0.83 -0.00 -0.05 -0.04 0.95 0.03 1nscA1 HIS 430 H -0.56 0.82 0.40 -0.55 8.41 8.52 1nscA1 HIS 430 HA -0.24 0.07 0.73 -0.75 4.63 4.43 1nscA1 HIS 430 HB2 -0.35 -0.06 0.15 -0.04 3.26 2.96 1nscA1 HIS 430 HB3 -0.41 -0.01 -0.01 -0.04 3.20 2.73 1nscA1 HIS 430 HD2 0.12 -0.04 -0.33 -0.04 6.97 6.67 1nscA1 HIS 430 HE1 0.05 -0.06 -0.08 -0.04 7.75 7.61 1nscA1 ASP 431 H -0.16 0.27 0.07 -0.55 8.40 8.03 1nscA1 ASP 431 HA -0.12 0.21 1.08 -0.75 4.63 5.04 1nscA1 ASP 431 HB2 -0.07 0.04 -0.07 -0.04 2.71 2.57 1nscA1 ASP 431 HB3 0.13 0.03 0.15 -0.04 2.70 2.96 1nscA1 GLY 432 H -0.15 0.35 0.12 -0.55 8.43 8.20 1nscA1 GLY 432 HA2 -0.11 0.18 0.80 -0.51 4.01 4.36 1nscA1 GLY 432 HA3 -0.24 0.05 0.28 -0.51 4.01 3.59 1nscA1 GLY 433 H 0.00 0.02 -0.07 -0.55 8.43 7.84 1nscA1 GLY 433 HA2 -0.01 0.06 0.33 -0.51 4.01 3.87 1nscA1 GLY 433 HA3 -0.03 0.11 0.59 -0.51 4.01 4.17 1nscA1 LYS 434 H -0.03 0.15 0.15 -0.55 8.42 8.13 1nscA1 LYS 434 HA -0.06 0.15 0.27 -0.75 4.32 3.92 1nscA1 LYS 434 HB2 -0.03 -0.03 0.13 -0.04 1.87 1.90 1nscA1 LYS 434 HB3 -0.04 0.01 0.11 -0.04 1.79 1.83 1nscA1 LYS 434 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.43 1nscA1 LYS 434 HG3 -0.01 0.06 -0.29 -0.04 1.46 1.18 1nscA1 LYS 434 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1nscA1 LYS 434 HD3 -0.01 0.01 0.01 -0.04 1.68 1.64 1nscA1 LYS 434 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 1nscA1 LYS 434 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 1nscA1 LYS 435 H -0.03 0.08 -0.39 -0.55 8.42 7.52 1nscA1 LYS 435 HA 0.02 0.12 0.63 -0.75 4.32 4.34 1nscA1 LYS 435 HB2 -0.01 0.03 0.02 -0.04 1.87 1.87 1nscA1 LYS 435 HB3 0.01 0.01 0.09 -0.04 1.79 1.85 1nscA1 LYS 435 HG2 0.01 0.03 -0.05 -0.04 1.46 1.41 1nscA1 LYS 435 HG3 -0.01 -0.06 -0.03 -0.04 1.46 1.32 1nscA1 LYS 435 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 1nscA1 LYS 435 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1nscA1 LYS 435 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1nscA1 LYS 435 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1nscA1 THR 436 H -0.05 0.37 -0.45 -0.55 8.28 7.61 1nscA1 THR 436 HA 0.10 0.12 0.54 -0.75 4.39 4.40 1nscA1 THR 436 HB -0.10 -0.01 -0.20 -0.04 4.32 3.98 1nscA1 THR 436 HG23 -0.38 0.09 -0.15 -0.04 1.22 0.75 1nscA1 TRP 437 H -0.33 0.10 0.08 -0.55 7.97 7.27 1nscA1 TRP 437 HE1 -0.15 0.20 -0.00 -0.04 10.20 10.20 1nscA1 TRP 437 HA -0.22 0.10 0.40 -0.75 4.62 4.15 1nscA1 TRP 437 HB2 -0.46 0.02 -0.05 -0.04 3.23 2.70 1nscA1 TRP 437 HB3 -1.69 -0.02 0.04 -0.04 3.23 1.51 1nscA1 TRP 437 HD1 -0.64 -0.02 0.06 -0.04 7.22 6.57 1nscA1 TRP 437 HE3 -0.36 0.02 -0.41 -0.04 7.59 6.80 1nscA1 TRP 437 HZ2 -0.20 0.03 -0.10 -0.04 7.44 7.13 1nscA1 TRP 437 HZ3 -0.49 -0.06 -0.15 -0.04 7.13 6.38 1nscA1 TRP 437 HH2 -0.60 -0.07 -0.16 -0.04 7.19 6.33 1nscA1 HIS 438 H 0.20 0.20 0.08 -0.55 8.41 8.35 1nscA1 HIS 438 HA -0.22 0.24 0.87 -0.75 4.63 4.77 1nscA1 HIS 438 HB2 -0.10 0.01 -0.24 -0.04 3.26 2.89 1nscA1 HIS 438 HB3 -0.06 0.19 -0.03 -0.04 3.20 3.25 1nscA1 HIS 438 HD2 -0.04 0.14 -0.01 -0.04 6.97 7.01 1nscA1 HIS 438 HE1 -0.05 -0.07 -0.01 -0.04 7.75 7.58 1nscA1 SER 439 H -0.20 0.36 0.27 -0.55 8.46 8.34 1nscA1 SER 439 HA -0.00 0.49 0.89 -0.75 4.49 5.11 1nscA1 SER 439 HB2 0.12 -0.00 -0.28 -0.04 3.95 3.75 1nscA1 SER 439 HB3 -0.13 -0.04 -0.06 -0.04 3.93 3.66 1nscA1 ALA 440 H 0.15 0.27 0.23 -0.55 8.40 8.50 1nscA1 ALA 440 HA -0.41 0.15 1.09 -0.75 4.34 4.42 1nscA1 ALA 440 HB3 -0.15 0.00 -0.21 -0.04 1.41 1.01 1nscA1 ALA 441 H -0.22 0.66 0.35 -0.55 8.40 8.64 1nscA1 ALA 441 HA 0.13 0.19 0.96 -0.75 4.34 4.87 1nscA1 ALA 441 HB3 0.10 -0.01 0.13 -0.04 1.41 1.59 1nscA1 THR 442 H 0.13 0.66 0.33 -0.55 8.28 8.85 1nscA1 THR 442 HA 0.16 0.33 0.96 -0.75 4.39 5.09 1nscA1 THR 442 HB 0.09 -0.09 0.10 -0.04 4.32 4.38 1nscA1 THR 442 HG23 0.19 0.01 -0.22 -0.04 1.22 1.15 1nscA1 ALA 443 H 0.12 0.76 0.30 -0.55 8.40 9.03 1nscA1 ALA 443 HA 0.09 0.15 1.03 -0.75 4.34 4.85 1nscA1 ALA 443 HB3 0.16 0.00 -0.01 -0.04 1.41 1.52 1nscA1 ILE 444 H 0.06 0.63 0.35 -0.55 8.25 8.74 1nscA1 ILE 444 HA 0.17 0.28 1.09 -0.75 4.18 4.97 1nscA1 ILE 444 HB 0.07 -0.06 0.10 -0.04 1.89 1.96 1nscA1 ILE 444 HG12 0.31 0.01 -0.18 -0.04 1.49 1.59 1nscA1 ILE 444 HG13 0.13 -0.01 -0.62 -0.04 1.21 0.67 1nscA1 ILE 444 HG23 0.18 -0.00 -0.26 -0.04 0.93 0.80 1nscA1 ILE 444 HD13 0.02 0.01 -0.23 -0.04 0.88 0.63 1nscA1 TYR 445 H 0.23 0.79 0.35 -0.55 8.29 9.12 1nscA1 TYR 445 HA 0.02 0.17 0.94 -0.75 4.56 4.94 1nscA1 TYR 445 HB2 0.12 0.04 0.03 -0.04 3.06 3.21 1nscA1 TYR 445 HB3 0.23 -0.02 -0.16 -0.04 2.98 3.00 1nscA1 TYR 445 HD2 0.07 -0.05 -0.48 -0.04 7.15 6.66 1nscA1 TYR 445 HE2 0.07 0.02 -0.10 -0.04 6.85 6.80 1nscA1 CYS 446 H -0.15 0.53 0.25 -0.55 8.50 8.59 1nscA1 CYS 446 HA -0.69 0.18 1.11 -0.75 4.58 4.42 1nscA1 CYS 446 HB2 -0.26 -0.01 -0.08 -0.04 2.97 2.58 1nscA1 CYS 446 HB3 -0.40 0.14 0.01 -0.04 2.97 2.69 1nscA1 LEU 447 H -1.23 0.63 0.23 -0.55 8.37 7.45 1nscA1 LEU 447 HA -0.76 0.09 0.43 -0.75 4.35 3.35 1nscA1 LEU 447 HB2 -0.79 -0.01 0.05 -0.04 1.64 0.85 1nscA1 LEU 447 HB3 -0.41 -0.02 0.16 -0.04 1.64 1.32 1nscA1 LEU 447 HG -0.13 -0.04 -0.25 -0.04 1.64 1.18 1nscA1 LEU 447 HD13 -0.02 0.01 -0.43 -0.04 0.93 0.45 1nscA1 LEU 447 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 1nscA1 MET 448 H -0.16 0.65 0.31 -0.55 8.47 8.72 1nscA1 MET 448 HA -0.10 -0.01 0.27 -0.75 4.52 3.93 1nscA1 MET 448 HB2 -0.07 -0.07 0.03 -0.04 2.15 2.00 1nscA1 MET 448 HB3 -0.13 0.13 0.09 -0.04 2.03 2.08 1nscA1 MET 448 HG2 -0.14 0.12 -0.17 -0.04 2.63 2.40 1nscA1 MET 448 HG3 -0.06 -0.04 -0.04 -0.04 2.56 2.38 1nscA1 MET 448 HE3 -0.12 0.01 -0.21 -0.04 2.10 1.74 1nscA1 GLY 449 H -0.03 0.16 0.13 -0.55 8.43 8.14 1nscA1 GLY 449 HA2 -0.00 0.01 0.33 -0.51 4.01 3.84 1nscA1 GLY 449 HA3 -0.00 0.11 0.34 -0.51 4.01 3.95 1nscA1 SER 450 H 0.02 0.15 0.17 -0.55 8.46 8.26 1nscA1 SER 450 HA 0.07 0.08 0.71 -0.75 4.49 4.60 1nscA1 SER 450 HB2 0.04 0.00 0.09 -0.04 3.95 4.05 1nscA1 SER 450 HB3 0.04 -0.02 -0.07 -0.04 3.93 3.83 1nscA1 GLY 451 H 0.07 0.14 0.11 -0.55 8.43 8.20 1nscA1 GLY 451 HA2 0.05 -0.01 0.30 -0.51 4.01 3.83 1nscA1 GLY 451 HA3 0.05 0.17 0.84 -0.51 4.01 4.56 1nscA1 GLN 452 H 0.06 0.25 0.19 -0.55 8.47 8.42 1nscA1 GLN 452 HE21 0.04 0.02 -0.08 -0.04 6.97 6.92 1nscA1 GLN 452 HE22 0.04 -0.08 -0.11 -0.04 7.69 7.51 1nscA1 GLN 452 HA 0.10 0.22 0.88 -0.75 4.36 4.81 1nscA1 GLN 452 HB2 0.07 0.11 -0.24 -0.04 2.15 2.05 1nscA1 GLN 452 HB3 0.08 0.01 0.05 -0.04 2.02 2.12 1nscA1 GLN 452 HG2 0.05 -0.10 -0.02 -0.04 2.40 2.29 1nscA1 GLN 452 HG3 0.05 0.02 -0.04 -0.04 2.39 2.38 1nscA1 LEU 453 H 0.12 0.15 0.14 -0.55 8.37 8.23 1nscA1 LEU 453 HA 0.15 0.17 0.53 -0.75 4.35 4.44 1nscA1 LEU 453 HB2 0.14 0.12 0.19 -0.04 1.64 2.05 1nscA1 LEU 453 HB3 0.11 -0.12 0.14 -0.04 1.64 1.73 1nscA1 LEU 453 HG 0.29 -0.08 -0.05 -0.04 1.64 1.77 1nscA1 LEU 453 HD13 0.06 -0.02 -0.21 -0.04 0.93 0.73 1nscA1 LEU 453 HD23 0.19 -0.05 -0.33 -0.04 0.89 0.66 1nscA1 LEU 454 H 0.15 0.09 0.27 -0.55 8.37 8.33 1nscA1 LEU 454 HA 0.11 0.23 0.88 -0.75 4.35 4.81 1nscA1 LEU 454 HB2 0.05 -0.02 0.17 -0.04 1.64 1.79 1nscA1 LEU 454 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.57 1nscA1 LEU 454 HG 0.04 0.23 -0.01 -0.04 1.64 1.86 1nscA1 LEU 454 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.87 1nscA1 LEU 454 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1nscA1 TRP 455 H 0.33 0.13 0.17 -0.55 7.97 8.06 1nscA1 TRP 455 HE1 0.03 -0.02 0.03 -0.04 10.20 10.20 1nscA1 TRP 455 HA 0.07 0.15 0.98 -0.75 4.62 5.07 1nscA1 TRP 455 HB2 0.05 -0.09 -0.07 -0.04 3.23 3.08 1nscA1 TRP 455 HB3 0.06 0.10 -0.01 -0.04 3.23 3.33 1nscA1 TRP 455 HD1 0.05 0.13 0.20 -0.04 7.22 7.55 1nscA1 TRP 455 HE3 0.02 0.01 -0.01 -0.04 7.59 7.56 1nscA1 TRP 455 HZ2 0.02 -0.02 0.00 -0.04 7.44 7.40 1nscA1 TRP 455 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 1nscA1 TRP 455 HH2 0.02 -0.02 -0.00 -0.04 7.19 7.15 1nscA1 ASP 456 H -0.00 0.07 0.14 -0.55 8.40 8.06 1nscA1 ASP 456 HA 0.18 0.32 0.77 -0.75 4.63 5.15 1nscA1 ASP 456 HB2 0.01 -0.07 -0.11 -0.04 2.71 2.50 1nscA1 ASP 456 HB3 0.05 0.05 -0.14 -0.04 2.70 2.62 1nscA1 THR 457 H 0.07 0.58 0.34 -0.55 8.28 8.72 1nscA1 THR 457 HA -0.04 0.14 0.92 -0.75 4.39 4.65 1nscA1 THR 457 HB 0.15 0.03 0.06 -0.04 4.32 4.53 1nscA1 THR 457 HG23 0.07 -0.02 -0.15 -0.04 1.22 1.08 1nscA1 VAL 458 H -0.06 0.27 0.16 -0.55 8.24 8.06 1nscA1 VAL 458 HA -0.01 0.20 0.86 -0.75 4.13 4.43 1nscA1 VAL 458 HB -0.03 -0.09 0.06 -0.04 2.12 2.01 1nscA1 VAL 458 HG13 -0.09 0.01 -0.15 -0.04 0.97 0.70 1nscA1 VAL 458 HG23 -0.09 0.02 -0.08 -0.04 0.95 0.76 1nscA1 THR 459 H 0.03 0.16 0.13 -0.55 8.28 8.05 1nscA1 THR 459 HA 0.05 0.19 0.52 -0.75 4.39 4.40 1nscA1 THR 459 HB 0.25 0.00 0.04 -0.04 4.32 4.58 1nscA1 THR 459 HG23 0.04 0.03 -0.02 -0.04 1.22 1.24 1nscA1 GLY 460 H 0.01 -0.00 -0.11 -0.55 8.43 7.78 1nscA1 GLY 460 HA2 -0.02 0.02 0.20 -0.51 4.01 3.70 1nscA1 GLY 460 HA3 -0.03 0.14 0.36 -0.51 4.01 3.97 1nscA1 VAL 461 H 0.03 0.01 -0.23 -0.55 8.24 7.51 1nscA1 VAL 461 HA -0.04 0.19 0.56 -0.75 4.13 4.08 1nscA1 VAL 461 HB -0.06 -0.05 -0.08 -0.04 2.12 1.89 1nscA1 VAL 461 HG13 -0.13 0.01 -0.40 -0.04 0.97 0.41 1nscA1 VAL 461 HG23 -0.07 0.05 -0.38 -0.04 0.95 0.52 1nscA1 ASP 462 H -0.01 0.27 0.11 -0.55 8.40 8.22 1nscA1 ASP 462 HA -0.00 0.13 0.82 -0.75 4.63 4.83 1nscA1 ASP 462 HB2 0.00 0.08 0.03 -0.04 2.71 2.78 1nscA1 ASP 462 HB3 0.01 0.02 0.18 -0.04 2.70 2.87 1nscA1 MET 463 H -0.02 0.22 0.04 -0.55 8.47 8.16 1nscA1 MET 463 HA 0.24 0.13 0.24 -0.75 4.52 4.37 1nscA1 MET 463 HB2 -0.16 -0.01 0.01 -0.04 2.15 1.95 1nscA1 MET 463 HB3 -0.38 0.06 -0.01 -0.04 2.03 1.66 1nscA1 MET 463 HG2 -0.54 0.02 -0.11 -0.04 2.63 1.96 1nscA1 MET 463 HG3 -0.17 -0.01 -0.08 -0.04 2.56 2.27 1nscA1 MET 463 HE3 -1.39 0.00 -0.17 -0.04 2.10 0.50 1nscA1 ALA 464 H 0.02 -0.03 -0.42 -0.55 8.40 7.42 1nscA1 ALA 464 HA 0.05 0.16 0.55 -0.75 4.34 4.34 1nscA1 ALA 464 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 1nscA1 LEU 465 H 0.08 0.28 -0.37 -0.55 8.37 7.81 1nscA1 LEU 465 HA 0.05 0.14 0.15 -0.75 4.35 3.94 1nscA1 LEU 465 HB2 0.04 0.13 0.09 -0.04 1.64 1.86 1nscA1 LEU 465 HB3 0.03 -0.06 0.07 -0.04 1.64 1.64 1nscA1 LEU 465 HG 0.03 -0.08 -0.02 -0.04 1.64 1.52 1nscA1 LEU 465 HD13 0.01 0.01 0.03 -0.04 0.93 0.93 1nscA1 LEU 465 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81