============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 4 0.840 19.781 12.063 20.553 -99.200 -91.000 TYR 8 0.840 19.841 21.902 24.666 -99.200 -91.000 PHE 22 1.000 -12.357 7.658 19.273 -99.200 -91.000 HIS 23 0.900 -17.225 13.952 15.924 -99.200 -91.000 PHE 45 1.000 6.940 10.523 29.288 -99.200 -91.000 TYR 50 0.840 10.437 14.811 28.798 -99.200 -91.000 HIS 75 0.900 9.586 22.703 20.568 -99.200 -91.000 PHE 81 1.000 7.060 17.228 20.519 -99.200 -91.000 HIS 88 0.900 -11.006 3.108 18.887 -99.200 -91.000 PHE 95 1.000 -9.512 5.567 12.835 -99.200 -91.000 PHE 109 1.000 2.263 19.798 10.931 -99.200 -91.000 PHE 110 1.000 6.490 18.055 16.145 -99.200 -91.000 PHE 125 1.000 6.389 12.318 17.058 -99.200 -91.000 HIS 148 0.900 26.466 20.583 3.463 -99.200 -91.000 PHE 156 1.000 11.091 12.763 13.399 -99.200 -91.000 TYR 158 0.840 7.867 7.235 14.291 -99.200 -91.000 TYR 160 0.840 4.787 2.658 15.477 -99.200 -91.000 TYR 166 0.840 0.010 -9.506 14.535 -99.200 -91.000 TYR 167 0.840 -7.688 -5.940 19.345 -99.200 -91.000 TRP 169 1.040 -4.917 -7.752 23.169 -99.200 -91.000 TRP6 169 1.020 -7.016 -8.687 23.724 -99.200 -91.000 TRP 177 1.040 -2.902 -6.013 27.846 -99.200 -91.000 TRP6 177 1.020 -2.654 -7.981 26.560 -99.200 -91.000 PHE 178 1.000 3.910 0.900 24.279 -99.200 -91.000 TYR 189 0.840 14.664 -1.388 35.210 -99.200 -91.000 PHE 195 1.000 12.772 5.947 25.420 -99.200 -91.000 HIS 197 0.900 20.511 -1.320 26.552 -99.200 -91.000 PHE 210 1.000 0.298 -6.594 30.654 -99.200 -91.000 PHE 213 1.000 -10.869 -16.262 31.212 -99.200 -91.000 PHE 215 1.000 -16.830 -15.394 30.341 -99.200 -91.000 PHE 219 1.000 -11.107 -9.532 22.195 -99.200 -91.000 HIS 220 0.900 -8.969 -17.885 26.613 -99.200 -91.000 TYR 237 0.840 22.427 6.804 28.860 -99.200 -91.000 PHE 238 1.000 13.771 9.467 29.022 -99.200 -91.000 TYR 239 0.840 20.977 8.624 33.974 -99.200 -91.000 HIS 240 0.900 21.215 16.762 33.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nmsA1 ASP 34 HA -0.02 -0.03 0.17 -0.75 4.63 4.00 1nmsA1 ASP 34 HB2 -0.02 0.02 0.11 -0.04 2.71 2.78 1nmsA1 ASP 34 HB3 -0.02 -0.21 0.22 -0.04 2.70 2.66 1nmsA1 ASN 35 H -0.02 0.08 0.12 -0.55 8.53 8.17 1nmsA1 ASN 35 HA -0.05 0.25 0.67 -0.75 4.76 4.88 1nmsA1 ASN 35 HB2 0.00 -0.01 0.07 -0.04 2.88 2.90 1nmsA1 ASN 35 HB3 -0.01 -0.05 0.17 -0.04 2.79 2.85 1nmsA1 ASN 35 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 1nmsA1 ASN 35 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 1nmsA1 SER 36 H -0.03 0.18 -0.09 -0.55 8.46 7.97 1nmsA1 SER 36 HA -0.08 0.12 1.02 -0.75 4.49 4.79 1nmsA1 SER 36 HB2 0.19 0.08 0.01 -0.04 3.95 4.18 1nmsA1 SER 36 HB3 0.17 -0.12 -0.14 -0.04 3.93 3.81 1nmsA1 TYR 37 H 0.02 0.53 0.23 -0.55 8.29 8.51 1nmsA1 TYR 37 HA 0.02 0.07 0.48 -0.75 4.56 4.38 1nmsA1 TYR 37 HB2 -0.03 -0.09 0.12 -0.04 3.06 3.01 1nmsA1 TYR 37 HB3 0.00 0.20 0.02 -0.04 2.98 3.16 1nmsA1 TYR 37 HD2 -0.02 0.08 -0.02 -0.04 7.15 7.15 1nmsA1 TYR 37 HE2 0.00 0.04 -0.07 -0.04 6.85 6.79 1nmsA1 LYS 38 H 0.18 0.17 0.20 -0.55 8.42 8.42 1nmsA1 LYS 38 HA 0.02 -0.01 0.56 -0.75 4.32 4.13 1nmsA1 LYS 38 HB2 0.02 0.03 0.15 -0.04 1.87 2.04 1nmsA1 LYS 38 HB3 0.18 0.09 0.23 -0.04 1.79 2.25 1nmsA1 LYS 38 HG2 -0.23 -0.08 -0.20 -0.04 1.46 0.91 1nmsA1 LYS 38 HG3 -0.16 -0.05 -0.01 -0.04 1.46 1.20 1nmsA1 LYS 38 HD2 -0.16 -0.01 0.01 -0.04 1.69 1.49 1nmsA1 LYS 38 HD3 -0.21 0.08 0.01 -0.04 1.68 1.52 1nmsA1 LYS 38 HE2 -0.55 0.01 -0.04 -0.04 2.99 2.37 1nmsA1 LYS 38 HE3 -1.34 0.01 -0.13 -0.04 2.99 1.49 1nmsA1 MET 39 H -0.01 0.15 0.15 -0.55 8.47 8.20 1nmsA1 MET 39 HA 0.08 0.26 0.95 -0.75 4.52 5.06 1nmsA1 MET 39 HB2 0.03 0.02 0.00 -0.04 2.15 2.16 1nmsA1 MET 39 HB3 0.04 0.03 0.13 -0.04 2.03 2.19 1nmsA1 MET 39 HG2 0.06 0.08 -0.34 -0.04 2.63 2.39 1nmsA1 MET 39 HG3 -0.03 0.17 0.03 -0.04 2.56 2.70 1nmsA1 MET 39 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.00 1nmsA1 ASP 40 H -0.15 0.05 -0.19 -0.55 8.40 7.56 1nmsA1 ASP 40 HA -0.49 0.31 0.87 -0.75 4.63 4.56 1nmsA1 ASP 40 HB2 -0.45 0.02 0.14 -0.04 2.71 2.37 1nmsA1 ASP 40 HB3 -0.72 -0.06 -0.04 -0.04 2.70 1.84 1nmsA1 TYR 41 H 0.12 0.08 -0.32 -0.55 8.29 7.62 1nmsA1 TYR 41 HA -0.05 0.03 0.50 -0.75 4.56 4.29 1nmsA1 TYR 41 HB2 -0.04 0.03 -0.16 -0.04 3.06 2.85 1nmsA1 TYR 41 HB3 -0.03 0.16 -0.19 -0.04 2.98 2.89 1nmsA1 TYR 41 HD2 -0.02 -0.03 -0.03 -0.04 7.15 7.02 1nmsA1 TYR 41 HE2 -0.00 -0.01 0.04 -0.04 6.85 6.84 1nmsA1 PRO 42 HA 0.02 0.03 0.37 -0.51 4.44 4.35 1nmsA1 PRO 42 HB2 0.04 0.03 0.07 -0.04 2.28 2.38 1nmsA1 PRO 42 HB3 0.02 -0.06 0.12 -0.04 2.02 2.06 1nmsA1 PRO 42 HG2 0.05 -0.04 0.11 -0.04 2.03 2.12 1nmsA1 PRO 42 HG3 0.03 -0.00 0.10 -0.04 2.03 2.11 1nmsA1 PRO 42 HD2 0.20 0.22 0.26 -0.04 3.68 4.31 1nmsA1 PRO 42 HD3 0.09 0.07 0.22 -0.04 3.65 3.98 1nmsA1 GLU 43 H 0.06 0.50 -0.14 -0.55 8.60 8.48 1nmsA1 GLU 43 HA -0.01 0.18 0.94 -0.75 4.29 4.64 1nmsA1 GLU 43 HB2 -0.01 0.05 -0.07 -0.04 2.09 2.03 1nmsA1 GLU 43 HB3 -0.02 -0.13 0.03 -0.04 1.99 1.83 1nmsA1 GLU 43 HG2 -0.00 0.05 -0.10 -0.04 2.34 2.25 1nmsA1 GLU 43 HG3 0.01 -0.04 -0.35 -0.04 2.34 1.91 1nmsA1 MET 44 H -0.13 0.29 0.21 -0.55 8.47 8.30 1nmsA1 MET 44 HA -0.14 0.12 0.64 -0.75 4.52 4.38 1nmsA1 MET 44 HB2 -0.58 0.15 0.01 -0.04 2.15 1.70 1nmsA1 MET 44 HB3 -1.11 -0.08 -0.09 -0.04 2.03 0.71 1nmsA1 MET 44 HG2 -0.10 -0.06 0.08 -0.04 2.63 2.51 1nmsA1 MET 44 HG3 -0.20 0.34 0.10 -0.04 2.56 2.76 1nmsA1 MET 44 HE3 0.19 -0.03 0.07 -0.04 2.10 2.30 1nmsA1 GLY 45 H -0.14 0.08 0.04 -0.55 8.43 7.86 1nmsA1 GLY 45 HA2 0.04 -0.01 0.26 -0.51 4.01 3.80 1nmsA1 GLY 45 HA3 0.07 0.48 0.87 -0.51 4.01 4.92 1nmsA1 LEU 46 H 0.23 0.22 0.21 -0.55 8.37 8.48 1nmsA1 LEU 46 HA 0.09 0.20 0.72 -0.75 4.35 4.61 1nmsA1 LEU 46 HB2 0.33 -0.02 0.08 -0.04 1.64 1.98 1nmsA1 LEU 46 HB3 0.11 -0.00 0.01 -0.04 1.64 1.72 1nmsA1 LEU 46 HG 0.22 0.02 0.05 -0.04 1.64 1.89 1nmsA1 LEU 46 HD13 0.22 0.00 -0.02 -0.04 0.93 1.09 1nmsA1 LEU 46 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 1nmsA1 CYS 47 H -0.03 0.64 0.09 -0.55 8.50 8.66 1nmsA1 CYS 47 HA -0.52 0.27 0.78 -0.75 4.58 4.35 1nmsA1 CYS 47 HB2 -0.48 0.07 -0.21 -0.04 2.97 2.31 1nmsA1 CYS 47 HB3 -0.17 -0.05 -0.11 -0.04 2.97 2.61 1nmsA1 ILE 48 H -0.43 0.66 0.25 -0.55 8.25 8.17 1nmsA1 ILE 48 HA -0.08 0.19 0.80 -0.75 4.18 4.34 1nmsA1 ILE 48 HB -0.11 -0.05 0.21 -0.04 1.89 1.90 1nmsA1 ILE 48 HG12 0.01 0.05 -0.03 -0.04 1.49 1.48 1nmsA1 ILE 48 HG13 0.24 0.01 -0.03 -0.04 1.21 1.39 1nmsA1 ILE 48 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 1nmsA1 ILE 48 HD13 0.07 0.01 -0.08 -0.04 0.88 0.83 1nmsA1 ILE 49 H -0.07 0.74 0.35 -0.55 8.25 8.73 1nmsA1 ILE 49 HA -0.11 0.18 1.03 -0.75 4.18 4.53 1nmsA1 ILE 49 HB -0.05 -0.05 0.16 -0.04 1.89 1.90 1nmsA1 ILE 49 HG12 -0.17 -0.01 -0.18 -0.04 1.49 1.09 1nmsA1 ILE 49 HG13 -0.18 0.05 -0.43 -0.04 1.21 0.61 1nmsA1 ILE 49 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.65 1nmsA1 ILE 49 HD13 -0.06 0.01 -0.18 -0.04 0.88 0.61 1nmsA1 ILE 50 H -0.02 0.81 0.34 -0.55 8.25 8.83 1nmsA1 ILE 50 HA 0.00 0.16 0.91 -0.75 4.18 4.50 1nmsA1 ILE 50 HB 0.04 -0.01 0.24 -0.04 1.89 2.11 1nmsA1 ILE 50 HG12 0.03 0.01 -0.10 -0.04 1.49 1.38 1nmsA1 ILE 50 HG13 0.02 0.05 -0.18 -0.04 1.21 1.07 1nmsA1 ILE 50 HG23 0.03 -0.03 -0.13 -0.04 0.93 0.76 1nmsA1 ILE 50 HD13 0.08 -0.01 -0.07 -0.04 0.88 0.84 1nmsA1 ASN 51 H -0.01 0.82 0.34 -0.55 8.53 9.15 1nmsA1 ASN 51 HA 0.01 0.18 0.91 -0.75 4.76 5.10 1nmsA1 ASN 51 HB2 -0.00 0.03 -0.05 -0.04 2.88 2.81 1nmsA1 ASN 51 HB3 -0.01 0.02 0.24 -0.04 2.79 3.00 1nmsA1 ASN 51 HD21 0.01 -0.09 -0.19 -0.04 7.03 6.72 1nmsA1 ASN 51 HD22 -0.00 0.04 -0.04 -0.04 7.74 7.70 1nmsA1 ASN 52 H 0.03 0.85 0.31 -0.55 8.53 9.18 1nmsA1 ASN 52 HA -0.13 -0.15 1.00 -0.75 4.76 4.73 1nmsA1 ASN 52 HB2 0.10 0.22 0.31 -0.04 2.88 3.46 1nmsA1 ASN 52 HB3 -0.21 0.00 0.01 -0.04 2.79 2.55 1nmsA1 ASN 52 HD21 0.01 0.07 0.11 -0.04 7.03 7.19 1nmsA1 ASN 52 HD22 0.12 0.41 0.13 -0.04 7.74 8.35 1nmsA1 LYS 53 H -0.13 0.06 0.24 -0.55 8.42 8.03 1nmsA1 LYS 53 HA 0.08 0.21 0.92 -0.75 4.32 4.77 1nmsA1 LYS 53 HB2 0.00 0.02 -0.06 -0.04 1.87 1.78 1nmsA1 LYS 53 HB3 -0.02 0.02 0.09 -0.04 1.79 1.84 1nmsA1 LYS 53 HG2 0.05 0.00 -0.25 -0.04 1.46 1.22 1nmsA1 LYS 53 HG3 0.05 0.00 -0.07 -0.04 1.46 1.41 1nmsA1 LYS 53 HD2 0.03 -0.01 -0.09 -0.04 1.69 1.58 1nmsA1 LYS 53 HD3 0.02 -0.10 -0.05 -0.04 1.68 1.52 1nmsA1 LYS 53 HE2 0.00 0.02 -0.03 -0.04 2.99 2.95 1nmsA1 LYS 53 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 1nmsA1 ASN 54 H -0.19 0.06 0.19 -0.55 8.53 8.04 1nmsA1 ASN 54 HA 0.12 0.18 0.90 -0.75 4.76 5.21 1nmsA1 ASN 54 HB2 -0.05 -0.02 0.08 -0.04 2.88 2.85 1nmsA1 ASN 54 HB3 0.02 0.10 -0.04 -0.04 2.79 2.83 1nmsA1 ASN 54 HD21 0.00 0.04 -0.04 -0.04 7.03 6.99 1nmsA1 ASN 54 HD22 -0.02 0.00 0.03 -0.04 7.74 7.70 1nmsA1 PHE 55 H 0.30 0.24 0.07 -0.55 8.34 8.39 1nmsA1 PHE 55 HA 0.08 0.09 0.83 -0.75 4.62 4.86 1nmsA1 PHE 55 HB2 0.05 0.18 -0.11 -0.04 3.15 3.23 1nmsA1 PHE 55 HB3 0.03 0.07 -0.00 -0.04 3.06 3.12 1nmsA1 PHE 55 HD2 0.08 0.07 -0.22 -0.04 7.28 7.16 1nmsA1 PHE 55 HE2 0.06 0.11 -0.30 -0.04 7.38 7.20 1nmsA1 PHE 55 HZ -0.03 -0.00 -0.05 -0.04 7.32 7.20 1nmsA1 HIS 56 H 0.20 0.63 0.26 -0.55 8.41 8.96 1nmsA1 HIS 56 HA 0.05 0.04 0.43 -0.75 4.63 4.39 1nmsA1 HIS 56 HB2 0.08 0.07 0.17 -0.04 3.26 3.54 1nmsA1 HIS 56 HB3 0.05 -0.10 0.05 -0.04 3.20 3.15 1nmsA1 HIS 56 HD2 0.00 0.01 -0.10 -0.04 6.97 6.84 1nmsA1 HIS 56 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 1nmsA1 LYS 57 H 0.06 0.14 0.20 -0.55 8.42 8.27 1nmsA1 LYS 57 HA 0.06 0.14 0.39 -0.75 4.32 4.16 1nmsA1 LYS 57 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 1nmsA1 LYS 57 HB3 0.02 0.06 0.03 -0.04 1.79 1.85 1nmsA1 LYS 57 HG2 0.03 0.05 0.09 -0.04 1.46 1.59 1nmsA1 LYS 57 HG3 0.01 -0.03 0.12 -0.04 1.46 1.52 1nmsA1 LYS 57 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 1nmsA1 LYS 57 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1nmsA1 LYS 57 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1nmsA1 LYS 57 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1nmsA1 SER 58 H 0.09 0.04 -0.16 -0.55 8.46 7.88 1nmsA1 SER 58 HA 0.04 0.09 0.38 -0.75 4.49 4.25 1nmsA1 SER 58 HB2 0.06 0.06 0.02 -0.04 3.95 4.06 1nmsA1 SER 58 HB3 0.06 -0.01 0.09 -0.04 3.93 4.03 1nmsA1 THR 59 H 0.10 0.42 -0.50 -0.55 8.28 7.76 1nmsA1 THR 59 HA 0.04 0.17 0.58 -0.75 4.39 4.42 1nmsA1 THR 59 HB -0.01 -0.03 -0.01 -0.04 4.32 4.23 1nmsA1 THR 59 HG23 0.13 0.00 -0.15 -0.04 1.22 1.16 1nmsA1 GLY 60 H 0.02 0.41 -0.18 -0.55 8.43 8.13 1nmsA1 GLY 60 HA2 -0.03 0.04 0.28 -0.51 4.01 3.79 1nmsA1 GLY 60 HA3 -0.07 0.07 0.41 -0.51 4.01 3.92 1nmsA1 MET 61 H -0.10 0.00 -0.52 -0.55 8.47 7.30 1nmsA1 MET 61 HA -0.42 0.06 0.36 -0.75 4.52 3.77 1nmsA1 MET 61 HB2 -0.31 -0.05 -0.06 -0.04 2.15 1.69 1nmsA1 MET 61 HB3 -1.01 0.03 -0.06 -0.04 2.03 0.95 1nmsA1 MET 61 HG2 -0.40 0.03 -0.13 -0.04 2.63 2.08 1nmsA1 MET 61 HG3 -0.95 -0.06 -0.09 -0.04 2.56 1.43 1nmsA1 MET 61 HE3 -0.99 -0.02 -0.09 -0.04 2.10 0.96 1nmsA1 THR 62 H -0.30 0.07 0.15 -0.55 8.28 7.66 1nmsA1 THR 62 HA 0.02 0.11 0.50 -0.75 4.39 4.27 1nmsA1 THR 62 HB 0.02 -0.01 0.13 -0.04 4.32 4.41 1nmsA1 THR 62 HG23 -0.07 0.02 0.05 -0.04 1.22 1.17 1nmsA1 SER 63 H 0.09 0.08 0.19 -0.55 8.46 8.28 1nmsA1 SER 63 HA 0.25 0.28 0.62 -0.75 4.49 4.88 1nmsA1 SER 63 HB2 0.10 0.02 0.17 -0.04 3.95 4.19 1nmsA1 SER 63 HB3 0.08 -0.04 0.15 -0.04 3.93 4.07 1nmsA1 ARG 64 H 0.16 0.51 0.26 -0.55 8.46 8.84 1nmsA1 ARG 64 HA 0.01 0.17 0.55 -0.75 4.34 4.32 1nmsA1 ARG 64 HB2 0.06 -0.01 0.29 -0.04 1.90 2.20 1nmsA1 ARG 64 HB3 -0.05 -0.06 0.08 -0.04 1.80 1.73 1nmsA1 ARG 64 HG2 -0.43 0.01 -0.10 -0.04 1.67 1.10 1nmsA1 ARG 64 HG3 -0.06 0.13 -0.01 -0.04 1.67 1.68 1nmsA1 ARG 64 HD2 -1.10 -0.14 -0.16 -0.04 3.22 1.79 1nmsA1 ARG 64 HD3 0.03 0.31 0.04 -0.04 3.22 3.57 1nmsA1 SER 65 H 0.05 0.39 -0.10 -0.55 8.46 8.25 1nmsA1 SER 65 HA 0.05 -0.04 0.39 -0.75 4.49 4.13 1nmsA1 SER 65 HB2 0.06 0.00 0.08 -0.04 3.95 4.05 1nmsA1 SER 65 HB3 0.05 0.01 0.06 -0.04 3.93 4.02 1nmsA1 GLY 66 H 0.04 0.09 0.23 -0.55 8.43 8.24 1nmsA1 GLY 66 HA2 0.06 0.22 0.42 -0.51 4.01 4.20 1nmsA1 GLY 66 HA3 0.07 0.30 0.75 -0.51 4.01 4.61 1nmsA1 THR 67 H 0.03 0.64 -0.10 -0.55 8.28 8.30 1nmsA1 THR 67 HA 0.03 0.01 0.42 -0.75 4.39 4.10 1nmsA1 THR 67 HB 0.01 0.16 0.07 -0.04 4.32 4.53 1nmsA1 THR 67 HG23 0.02 0.01 -0.15 -0.04 1.22 1.06 1nmsA1 ASP 68 H 0.03 0.08 -0.19 -0.55 8.40 7.77 1nmsA1 ASP 68 HA 0.02 0.08 0.44 -0.75 4.63 4.42 1nmsA1 ASP 68 HB2 0.02 -0.01 0.03 -0.04 2.71 2.72 1nmsA1 ASP 68 HB3 0.02 0.08 0.00 -0.04 2.70 2.76 1nmsA1 VAL 69 H 0.04 0.17 -0.35 -0.55 8.24 7.54 1nmsA1 VAL 69 HA 0.03 0.09 0.44 -0.75 4.13 3.94 1nmsA1 VAL 69 HB 0.05 0.11 -0.03 -0.04 2.12 2.21 1nmsA1 VAL 69 HG13 0.05 0.01 -0.21 -0.04 0.97 0.78 1nmsA1 VAL 69 HG23 0.04 0.03 -0.02 -0.04 0.95 0.96 1nmsA1 ASP 70 H 0.04 0.30 -0.06 -0.55 8.40 8.13 1nmsA1 ASP 70 HA 0.03 0.07 0.48 -0.75 4.63 4.46 1nmsA1 ASP 70 HB2 0.03 0.17 0.20 -0.04 2.71 3.07 1nmsA1 ASP 70 HB3 0.03 0.01 -0.04 -0.04 2.70 2.66 1nmsA1 ALA 71 H 0.02 0.57 -0.15 -0.55 8.40 8.30 1nmsA1 ALA 71 HA 0.01 0.01 0.21 -0.75 4.34 3.82 1nmsA1 ALA 71 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1nmsA1 ALA 72 H 0.02 0.50 -0.26 -0.55 8.40 8.11 1nmsA1 ALA 72 HA 0.01 0.02 0.39 -0.75 4.34 4.00 1nmsA1 ALA 72 HB3 0.01 0.02 0.09 -0.04 1.41 1.50 1nmsA1 ASN 73 H 0.02 0.53 -0.15 -0.55 8.53 8.38 1nmsA1 ASN 73 HA 0.00 0.02 0.44 -0.75 4.76 4.48 1nmsA1 ASN 73 HB2 0.02 0.19 0.17 -0.04 2.88 3.22 1nmsA1 ASN 73 HB3 0.01 0.01 0.11 -0.04 2.79 2.88 1nmsA1 ASN 73 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 1nmsA1 ASN 73 HD22 0.02 -0.05 -0.06 -0.04 7.74 7.61 1nmsA1 LEU 74 H 0.03 0.74 -0.10 -0.55 8.37 8.49 1nmsA1 LEU 74 HA 0.10 0.01 0.39 -0.75 4.35 4.10 1nmsA1 LEU 74 HB2 0.02 0.10 0.05 -0.04 1.64 1.78 1nmsA1 LEU 74 HB3 0.06 -0.03 -0.10 -0.04 1.64 1.53 1nmsA1 LEU 74 HG 0.03 0.01 -0.01 -0.04 1.64 1.63 1nmsA1 LEU 74 HD13 0.00 -0.04 -0.19 -0.04 0.93 0.67 1nmsA1 LEU 74 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.87 1nmsA1 ARG 75 H 0.03 0.47 -0.26 -0.55 8.46 8.14 1nmsA1 ARG 75 HA 0.04 0.00 0.30 -0.75 4.34 3.93 1nmsA1 ARG 75 HB2 0.01 0.04 0.10 -0.04 1.90 2.01 1nmsA1 ARG 75 HB3 0.01 0.09 0.15 -0.04 1.80 2.01 1nmsA1 ARG 75 HG2 0.02 0.02 -0.13 -0.04 1.67 1.53 1nmsA1 ARG 75 HG3 0.01 -0.04 -0.00 -0.04 1.67 1.60 1nmsA1 ARG 75 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.10 1nmsA1 ARG 75 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1nmsA1 GLU 76 H 0.02 0.47 -0.20 -0.55 8.60 8.34 1nmsA1 GLU 76 HA 0.01 0.04 0.43 -0.75 4.29 4.01 1nmsA1 GLU 76 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 1nmsA1 GLU 76 HB3 -0.01 0.09 0.16 -0.04 1.99 2.19 1nmsA1 GLU 76 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.24 1nmsA1 GLU 76 HG3 -0.03 0.02 -0.23 -0.04 2.34 2.06 1nmsA1 THR 77 H -0.02 0.56 -0.08 -0.55 8.28 8.19 1nmsA1 THR 77 HA -0.13 0.04 0.42 -0.75 4.39 3.96 1nmsA1 THR 77 HB -0.11 0.02 0.15 -0.04 4.32 4.34 1nmsA1 THR 77 HG23 -0.41 -0.02 -0.11 -0.04 1.22 0.64 1nmsA1 PHE 78 H 0.12 0.66 -0.16 -0.55 8.34 8.41 1nmsA1 PHE 78 HA -0.11 0.08 0.55 -0.75 4.62 4.38 1nmsA1 PHE 78 HB2 -0.13 0.14 0.03 -0.04 3.15 3.15 1nmsA1 PHE 78 HB3 -0.14 -0.03 -0.08 -0.04 3.06 2.77 1nmsA1 PHE 78 HD2 -0.53 0.11 -0.05 -0.04 7.28 6.77 1nmsA1 PHE 78 HE2 -0.43 -0.02 -0.12 -0.04 7.38 6.76 1nmsA1 PHE 78 HZ -0.26 -0.04 -0.13 -0.04 7.32 6.85 1nmsA1 ARG 79 H 0.07 0.51 -0.16 -0.55 8.46 8.33 1nmsA1 ARG 79 HA 0.08 0.13 0.58 -0.75 4.34 4.38 1nmsA1 ARG 79 HB2 0.04 0.09 0.21 -0.04 1.90 2.19 1nmsA1 ARG 79 HB3 0.02 0.08 0.20 -0.04 1.80 2.06 1nmsA1 ARG 79 HG2 0.02 0.00 -0.14 -0.04 1.67 1.51 1nmsA1 ARG 79 HG3 0.03 -0.02 0.08 -0.04 1.67 1.71 1nmsA1 ARG 79 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 1nmsA1 ARG 79 HD3 0.01 -0.04 0.00 -0.04 3.22 3.16 1nmsA1 ASN 80 H -0.02 0.51 -0.23 -0.55 8.53 8.24 1nmsA1 ASN 80 HA -0.01 0.03 0.49 -0.75 4.76 4.52 1nmsA1 ASN 80 HB2 -0.07 0.14 0.13 -0.04 2.88 3.03 1nmsA1 ASN 80 HB3 -0.05 -0.03 0.05 -0.04 2.79 2.72 1nmsA1 ASN 80 HD21 -0.03 -0.10 -0.02 -0.04 7.03 6.84 1nmsA1 ASN 80 HD22 -0.05 -0.01 -0.05 -0.04 7.74 7.59 1nmsA1 LEU 81 H -0.02 0.20 -0.43 -0.55 8.37 7.58 1nmsA1 LEU 81 HA 0.02 0.13 0.71 -0.75 4.35 4.45 1nmsA1 LEU 81 HB2 0.08 -0.01 0.08 -0.04 1.64 1.75 1nmsA1 LEU 81 HB3 0.06 -0.01 0.13 -0.04 1.64 1.78 1nmsA1 LEU 81 HG -0.28 0.19 -0.04 -0.04 1.64 1.47 1nmsA1 LEU 81 HD13 -0.95 -0.05 -0.07 -0.04 0.93 -0.18 1nmsA1 LEU 81 HD23 -0.09 0.01 -0.08 -0.04 0.89 0.69 1nmsA1 LYS 82 H 0.05 0.38 -0.53 -0.55 8.42 7.77 1nmsA1 LYS 82 HA 0.03 0.08 0.33 -0.75 4.32 4.00 1nmsA1 LYS 82 HB2 -0.04 0.10 0.25 -0.04 1.87 2.15 1nmsA1 LYS 82 HB3 -0.01 -0.10 0.19 -0.04 1.79 1.83 1nmsA1 LYS 82 HG2 0.03 -0.02 -0.75 -0.04 1.46 0.68 1nmsA1 LYS 82 HG3 0.03 -0.04 -0.09 -0.04 1.46 1.32 1nmsA1 LYS 82 HD2 0.01 -0.08 0.01 -0.04 1.69 1.59 1nmsA1 LYS 82 HD3 0.02 0.14 -0.01 -0.04 1.68 1.78 1nmsA1 LYS 82 HE2 0.01 0.13 -0.02 -0.04 2.99 3.08 1nmsA1 LYS 82 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.89 1nmsA1 TYR 83 H 0.26 0.50 -0.06 -0.55 8.29 8.44 1nmsA1 TYR 83 HA 0.03 0.16 0.83 -0.75 4.56 4.83 1nmsA1 TYR 83 HB2 0.11 -0.03 -0.16 -0.04 3.06 2.94 1nmsA1 TYR 83 HB3 -0.03 -0.07 -0.39 -0.04 2.98 2.45 1nmsA1 TYR 83 HD2 0.02 0.03 -0.50 -0.04 7.15 6.65 1nmsA1 TYR 83 HE2 0.02 0.00 -0.26 -0.04 6.85 6.57 1nmsA1 GLU 84 H 0.08 0.65 0.23 -0.55 8.60 9.01 1nmsA1 GLU 84 HA 0.04 0.07 0.50 -0.75 4.29 4.14 1nmsA1 GLU 84 HB2 0.02 0.03 0.05 -0.04 2.09 2.15 1nmsA1 GLU 84 HB3 0.05 -0.05 0.11 -0.04 1.99 2.05 1nmsA1 GLU 84 HG2 0.02 -0.01 -0.21 -0.04 2.34 2.10 1nmsA1 GLU 84 HG3 0.02 0.02 -0.02 -0.04 2.34 2.32 1nmsA1 VAL 85 H 0.04 0.22 0.20 -0.55 8.24 8.16 1nmsA1 VAL 85 HA -0.03 0.20 0.60 -0.75 4.13 4.14 1nmsA1 VAL 85 HB 0.02 -0.03 0.13 -0.04 2.12 2.19 1nmsA1 VAL 85 HG13 -0.03 -0.04 -0.15 -0.04 0.97 0.71 1nmsA1 VAL 85 HG23 0.05 0.09 -0.09 -0.04 0.95 0.97 1nmsA1 ARG 86 H -0.05 0.64 0.35 -0.55 8.46 8.85 1nmsA1 ARG 86 HA -0.00 0.15 0.85 -0.75 4.34 4.58 1nmsA1 ARG 86 HB2 -0.00 -0.07 0.11 -0.04 1.90 1.90 1nmsA1 ARG 86 HB3 0.00 0.01 -0.03 -0.04 1.80 1.74 1nmsA1 ARG 86 HG2 0.01 0.06 -0.09 -0.04 1.67 1.61 1nmsA1 ARG 86 HG3 0.01 0.05 -0.36 -0.04 1.67 1.33 1nmsA1 ARG 86 HD2 0.04 -0.04 -0.06 -0.04 3.22 3.12 1nmsA1 ARG 86 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 1nmsA1 ASN 87 H -0.01 0.18 0.12 -0.55 8.53 8.27 1nmsA1 ASN 87 HA -0.02 0.19 0.82 -0.75 4.76 4.99 1nmsA1 ASN 87 HB2 -0.01 0.00 0.12 -0.04 2.88 2.96 1nmsA1 ASN 87 HB3 -0.01 -0.03 -0.01 -0.04 2.79 2.71 1nmsA1 ASN 87 HD21 -0.01 0.10 -0.05 -0.04 7.03 7.03 1nmsA1 ASN 87 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.61 1nmsA1 LYS 88 H -0.01 0.74 0.45 -0.55 8.42 9.05 1nmsA1 LYS 88 HA -0.00 0.15 0.79 -0.75 4.32 4.50 1nmsA1 LYS 88 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 1nmsA1 LYS 88 HB3 0.00 -0.04 -0.01 -0.04 1.79 1.70 1nmsA1 LYS 88 HG2 0.00 0.03 -0.51 -0.04 1.46 0.94 1nmsA1 LYS 88 HG3 0.01 -0.01 -0.12 -0.04 1.46 1.30 1nmsA1 LYS 88 HD2 0.00 -0.07 0.02 -0.04 1.69 1.60 1nmsA1 LYS 88 HD3 0.00 0.13 0.09 -0.04 1.68 1.87 1nmsA1 LYS 88 HE2 0.01 0.04 -0.05 -0.04 2.99 2.94 1nmsA1 LYS 88 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.89 1nmsA1 ASN 89 H -0.01 0.24 0.12 -0.55 8.53 8.33 1nmsA1 ASN 89 HA -0.02 0.29 1.20 -0.75 4.76 5.48 1nmsA1 ASN 89 HB2 -0.01 0.02 0.10 -0.04 2.88 2.95 1nmsA1 ASN 89 HB3 -0.02 -0.02 0.07 -0.04 2.79 2.77 1nmsA1 ASN 89 HD21 -0.00 0.03 -0.10 -0.04 7.03 6.91 1nmsA1 ASN 89 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 1nmsA1 ASP 90 H -0.06 0.48 0.30 -0.55 8.40 8.57 1nmsA1 ASP 90 HA -0.16 -0.04 0.45 -0.75 4.63 4.13 1nmsA1 ASP 90 HB2 -0.04 0.14 -0.20 -0.04 2.71 2.57 1nmsA1 ASP 90 HB3 -0.07 0.03 0.21 -0.04 2.70 2.83 1nmsA1 LEU 91 H -0.05 0.10 -0.07 -0.55 8.37 7.81 1nmsA1 LEU 91 HA -0.01 0.21 0.84 -0.75 4.35 4.63 1nmsA1 LEU 91 HB2 0.01 -0.02 -0.03 -0.04 1.64 1.56 1nmsA1 LEU 91 HB3 0.01 -0.02 -0.11 -0.04 1.64 1.48 1nmsA1 LEU 91 HG -0.00 -0.07 -0.36 -0.04 1.64 1.17 1nmsA1 LEU 91 HD13 0.02 0.02 -0.18 -0.04 0.93 0.75 1nmsA1 LEU 91 HD23 -0.00 0.05 -0.18 -0.04 0.89 0.72 1nmsA1 THR 92 H -0.00 0.22 0.19 -0.55 8.28 8.13 1nmsA1 THR 92 HA -0.07 -0.09 0.62 -0.75 4.39 4.09 1nmsA1 THR 92 HB -0.02 -0.02 0.16 -0.04 4.32 4.40 1nmsA1 THR 92 HG23 0.01 0.07 0.08 -0.04 1.22 1.33 1nmsA1 ARG 93 H -0.00 0.15 0.14 -0.55 8.46 8.20 1nmsA1 ARG 93 HA 0.03 0.14 0.41 -0.75 4.34 4.17 1nmsA1 ARG 93 HB2 0.01 0.08 -0.05 -0.04 1.90 1.90 1nmsA1 ARG 93 HB3 0.02 0.12 0.00 -0.04 1.80 1.90 1nmsA1 ARG 93 HG2 0.01 -0.19 0.03 -0.04 1.67 1.48 1nmsA1 ARG 93 HG3 0.02 0.05 -0.14 -0.04 1.67 1.56 1nmsA1 ARG 93 HD2 -0.01 0.31 -0.20 -0.04 3.22 3.28 1nmsA1 ARG 93 HD3 0.02 -0.09 -0.39 -0.04 3.22 2.72 1nmsA1 GLU 94 H 0.02 0.07 -0.15 -0.55 8.60 7.99 1nmsA1 GLU 94 HA 0.03 0.15 0.45 -0.75 4.29 4.17 1nmsA1 GLU 94 HB2 0.02 -0.07 0.03 -0.04 2.09 2.03 1nmsA1 GLU 94 HB3 0.02 0.10 -0.03 -0.04 1.99 2.03 1nmsA1 GLU 94 HG2 0.02 0.09 0.00 -0.04 2.34 2.41 1nmsA1 GLU 94 HG3 0.02 0.06 0.01 -0.04 2.34 2.39 1nmsA1 GLU 95 H 0.02 0.00 -0.35 -0.55 8.60 7.72 1nmsA1 GLU 95 HA 0.01 0.13 0.43 -0.75 4.29 4.11 1nmsA1 GLU 95 HB2 0.01 -0.08 0.11 -0.04 2.09 2.10 1nmsA1 GLU 95 HB3 0.01 0.08 -0.04 -0.04 1.99 2.01 1nmsA1 GLU 95 HG2 0.01 0.11 0.02 -0.04 2.34 2.44 1nmsA1 GLU 95 HG3 0.02 -0.07 0.01 -0.04 2.34 2.25 1nmsA1 ILE 96 H 0.03 0.48 -0.22 -0.55 8.25 7.99 1nmsA1 ILE 96 HA 0.05 0.05 0.44 -0.75 4.18 3.96 1nmsA1 ILE 96 HB 0.06 0.09 0.11 -0.04 1.89 2.11 1nmsA1 ILE 96 HG12 0.05 -0.01 -0.07 -0.04 1.49 1.43 1nmsA1 ILE 96 HG13 0.04 -0.01 -0.14 -0.04 1.21 1.06 1nmsA1 ILE 96 HG23 0.10 0.01 -0.21 -0.04 0.93 0.79 1nmsA1 ILE 96 HD13 0.07 -0.02 -0.18 -0.04 0.88 0.71 1nmsA1 VAL 97 H 0.06 0.47 -0.18 -0.55 8.24 8.04 1nmsA1 VAL 97 HA 0.17 0.05 0.30 -0.75 4.13 3.89 1nmsA1 VAL 97 HB 0.08 0.06 0.13 -0.04 2.12 2.34 1nmsA1 VAL 97 HG13 0.25 0.01 -0.13 -0.04 0.97 1.06 1nmsA1 VAL 97 HG23 0.11 0.02 -0.02 -0.04 0.95 1.02 1nmsA1 GLU 98 H 0.01 0.46 -0.19 -0.55 8.60 8.33 1nmsA1 GLU 98 HA -0.09 0.05 0.40 -0.75 4.29 3.90 1nmsA1 GLU 98 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 1nmsA1 GLU 98 HB3 -0.01 0.00 0.16 -0.04 1.99 2.10 1nmsA1 GLU 98 HG2 -0.03 0.03 -0.33 -0.04 2.34 1.97 1nmsA1 GLU 98 HG3 -0.03 0.00 -0.01 -0.04 2.34 2.26 1nmsA1 LEU 99 H -0.01 0.55 -0.23 -0.55 8.37 8.14 1nmsA1 LEU 99 HA -0.02 0.02 0.45 -0.75 4.35 4.05 1nmsA1 LEU 99 HB2 0.02 -0.02 0.10 -0.04 1.64 1.69 1nmsA1 LEU 99 HB3 0.04 0.10 0.18 -0.04 1.64 1.91 1nmsA1 LEU 99 HG 0.07 0.03 -0.40 -0.04 1.64 1.31 1nmsA1 LEU 99 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 1nmsA1 LEU 99 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.78 1nmsA1 MET 100 H 0.01 0.58 -0.09 -0.55 8.47 8.42 1nmsA1 MET 100 HA 0.17 0.01 0.41 -0.75 4.52 4.36 1nmsA1 MET 100 HB2 0.06 0.05 0.12 -0.04 2.15 2.34 1nmsA1 MET 100 HB3 0.35 0.09 0.00 -0.04 2.03 2.43 1nmsA1 MET 100 HG2 0.17 0.09 0.03 -0.04 2.63 2.88 1nmsA1 MET 100 HG3 0.30 -0.11 -0.04 -0.04 2.56 2.66 1nmsA1 MET 100 HE3 0.20 -0.02 -0.12 -0.04 2.10 2.12 1nmsA1 ARG 101 H -0.59 0.61 -0.11 -0.55 8.46 7.82 1nmsA1 ARG 101 HA -1.29 0.06 0.46 -0.75 4.34 2.82 1nmsA1 ARG 101 HB2 -0.95 -0.00 0.11 -0.04 1.90 1.01 1nmsA1 ARG 101 HB3 -0.35 0.03 0.16 -0.04 1.80 1.60 1nmsA1 ARG 101 HG2 -0.22 0.03 -0.20 -0.04 1.67 1.23 1nmsA1 ARG 101 HG3 -0.19 -0.00 0.02 -0.04 1.67 1.46 1nmsA1 ARG 101 HD2 -0.08 -0.01 -0.05 -0.04 3.22 3.04 1nmsA1 ARG 101 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 1nmsA1 ASP 102 H -0.19 0.59 -0.15 -0.55 8.40 8.10 1nmsA1 ASP 102 HA -0.11 0.01 0.30 -0.75 4.63 4.08 1nmsA1 ASP 102 HB2 -0.05 0.09 0.18 -0.04 2.71 2.89 1nmsA1 ASP 102 HB3 -0.05 -0.06 -0.02 -0.04 2.70 2.54 1nmsA1 VAL 103 H -0.04 0.58 -0.12 -0.55 8.24 8.10 1nmsA1 VAL 103 HA 0.04 -0.03 0.40 -0.75 4.13 3.79 1nmsA1 VAL 103 HB 0.18 0.07 0.12 -0.04 2.12 2.46 1nmsA1 VAL 103 HG13 0.29 -0.01 -0.14 -0.04 0.97 1.07 1nmsA1 VAL 103 HG23 0.11 -0.01 0.00 -0.04 0.95 1.01 1nmsA1 SER 104 H -0.22 0.54 -0.27 -0.55 8.46 7.96 1nmsA1 SER 104 HA -0.23 0.01 0.36 -0.75 4.49 3.88 1nmsA1 SER 104 HB2 -0.67 0.13 0.04 -0.04 3.95 3.40 1nmsA1 SER 104 HB3 -1.19 -0.06 0.00 -0.04 3.93 2.64 1nmsA1 LYS 105 H -0.11 0.28 -0.46 -0.55 8.42 7.58 1nmsA1 LYS 105 HA -0.04 0.13 0.82 -0.75 4.32 4.47 1nmsA1 LYS 105 HB2 -0.07 0.05 0.11 -0.04 1.87 1.92 1nmsA1 LYS 105 HB3 -0.04 -0.12 0.13 -0.04 1.79 1.71 1nmsA1 LYS 105 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.36 1nmsA1 LYS 105 HG3 -0.08 0.07 -0.11 -0.04 1.46 1.30 1nmsA1 LYS 105 HD2 -0.07 -0.04 -0.04 -0.04 1.69 1.49 1nmsA1 LYS 105 HD3 -0.09 -0.00 -0.11 -0.04 1.68 1.44 1nmsA1 LYS 105 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1nmsA1 LYS 105 HE3 -0.02 0.00 0.01 -0.04 2.99 2.93 1nmsA1 GLU 106 H -0.01 0.35 -0.29 -0.55 8.60 8.11 1nmsA1 GLU 106 HA -0.08 -0.01 0.59 -0.75 4.29 4.04 1nmsA1 GLU 106 HB2 -0.37 0.15 -0.01 -0.04 2.09 1.82 1nmsA1 GLU 106 HB3 -0.27 -0.06 -0.02 -0.04 1.99 1.59 1nmsA1 GLU 106 HG2 -0.08 -0.07 0.03 -0.04 2.34 2.19 1nmsA1 GLU 106 HG3 -0.05 0.15 0.11 -0.04 2.34 2.51 1nmsA1 ASP 107 H -0.11 0.10 0.12 -0.55 8.40 7.97 1nmsA1 ASP 107 HA -0.01 0.14 0.79 -0.75 4.63 4.80 1nmsA1 ASP 107 HB2 -0.03 0.07 0.11 -0.04 2.71 2.81 1nmsA1 ASP 107 HB3 -0.05 -0.01 0.22 -0.04 2.70 2.82 1nmsA1 HIS 108 H 0.13 0.25 0.05 -0.55 8.41 8.29 1nmsA1 HIS 108 HA -0.03 0.11 0.70 -0.75 4.63 4.66 1nmsA1 HIS 108 HB2 -0.06 0.07 -0.19 -0.04 3.26 3.03 1nmsA1 HIS 108 HB3 -0.06 0.07 0.06 -0.04 3.20 3.23 1nmsA1 HIS 108 HD2 -0.06 0.19 -0.13 -0.04 6.97 6.93 1nmsA1 HIS 108 HE1 0.04 -0.11 -0.05 -0.04 7.75 7.58 1nmsA1 SER 109 H 0.00 0.00 -0.30 -0.55 8.46 7.62 1nmsA1 SER 109 HA -0.03 0.24 0.33 -0.75 4.49 4.28 1nmsA1 SER 109 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 1nmsA1 SER 109 HB3 0.03 0.03 0.01 -0.04 3.93 3.96 1nmsA1 LYS 110 H -0.01 0.03 -0.30 -0.55 8.42 7.60 1nmsA1 LYS 110 HA 0.13 0.19 0.68 -0.75 4.32 4.56 1nmsA1 LYS 110 HB2 0.01 -0.00 0.00 -0.04 1.87 1.84 1nmsA1 LYS 110 HB3 0.05 -0.03 0.15 -0.04 1.79 1.91 1nmsA1 LYS 110 HG2 0.06 0.06 -0.05 -0.04 1.46 1.49 1nmsA1 LYS 110 HG3 0.02 -0.07 -0.05 -0.04 1.46 1.32 1nmsA1 LYS 110 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1nmsA1 LYS 110 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1nmsA1 LYS 110 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1nmsA1 LYS 110 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1nmsA1 ARG 111 H -0.13 0.61 -0.42 -0.55 8.46 7.97 1nmsA1 ARG 111 HA -0.04 0.16 0.75 -0.75 4.34 4.46 1nmsA1 ARG 111 HB2 0.03 0.17 0.06 -0.04 1.90 2.12 1nmsA1 ARG 111 HB3 0.02 0.01 -0.08 -0.04 1.80 1.70 1nmsA1 ARG 111 HG2 0.00 -0.06 -0.17 -0.04 1.67 1.40 1nmsA1 ARG 111 HG3 -0.01 -0.14 -0.26 -0.04 1.67 1.22 1nmsA1 ARG 111 HD2 0.06 0.03 0.00 -0.04 3.22 3.28 1nmsA1 ARG 111 HD3 0.13 -0.13 0.02 -0.04 3.22 3.20 1nmsA1 SER 112 H -0.06 0.41 0.10 -0.55 8.46 8.37 1nmsA1 SER 112 HA -0.26 0.06 0.48 -0.75 4.49 4.01 1nmsA1 SER 112 HB2 -0.02 0.10 0.27 -0.04 3.95 4.25 1nmsA1 SER 112 HB3 0.05 -0.02 0.17 -0.04 3.93 4.09 1nmsA1 SER 113 H -0.04 0.26 0.07 -0.55 8.46 8.20 1nmsA1 SER 113 HA -0.11 0.21 0.73 -0.75 4.49 4.56 1nmsA1 SER 113 HB2 -0.05 -0.05 0.11 -0.04 3.95 3.92 1nmsA1 SER 113 HB3 -0.06 0.01 -0.29 -0.04 3.93 3.55 1nmsA1 PHE 114 H -0.06 0.53 0.34 -0.55 8.34 8.59 1nmsA1 PHE 114 HA -0.08 0.10 0.81 -0.75 4.62 4.70 1nmsA1 PHE 114 HB2 -0.25 0.08 -0.07 -0.04 3.15 2.88 1nmsA1 PHE 114 HB3 -0.36 0.00 0.12 -0.04 3.06 2.78 1nmsA1 PHE 114 HD2 -0.44 -0.05 -0.05 -0.04 7.28 6.70 1nmsA1 PHE 114 HE2 -0.57 -0.07 -0.14 -0.04 7.38 6.56 1nmsA1 PHE 114 HZ -0.21 -0.09 -0.12 -0.04 7.32 6.86 1nmsA1 VAL 115 H -0.89 0.66 0.29 -0.55 8.24 7.75 1nmsA1 VAL 115 HA -0.79 0.23 1.09 -0.75 4.13 3.92 1nmsA1 VAL 115 HB -0.83 0.00 0.13 -0.04 2.12 1.38 1nmsA1 VAL 115 HG13 -0.88 -0.04 -0.23 -0.04 0.97 -0.22 1nmsA1 VAL 115 HG23 -0.57 0.00 -0.22 -0.04 0.95 0.12 1nmsA1 CYS 116 H -0.86 0.74 0.37 -0.55 8.50 8.20 1nmsA1 CYS 116 HA -0.51 0.20 1.01 -0.75 4.58 4.53 1nmsA1 CYS 116 HB2 -0.48 0.04 -0.08 -0.04 2.97 2.41 1nmsA1 CYS 116 HB3 -0.75 -0.01 0.11 -0.04 2.97 2.28 1nmsA1 VAL 117 H -0.24 0.86 0.37 -0.55 8.24 8.68 1nmsA1 VAL 117 HA -0.09 0.25 1.17 -0.75 4.13 4.70 1nmsA1 VAL 117 HB -0.13 -0.09 0.14 -0.04 2.12 1.99 1nmsA1 VAL 117 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 1nmsA1 VAL 117 HG23 -0.35 0.01 -0.18 -0.04 0.95 0.39 1nmsA1 LEU 118 H 0.04 0.68 0.35 -0.55 8.37 8.90 1nmsA1 LEU 118 HA 0.04 0.15 1.00 -0.75 4.35 4.78 1nmsA1 LEU 118 HB2 0.09 -0.05 0.12 -0.04 1.64 1.76 1nmsA1 LEU 118 HB3 0.09 -0.01 -0.03 -0.04 1.64 1.65 1nmsA1 LEU 118 HG 0.11 0.01 -0.28 -0.04 1.64 1.44 1nmsA1 LEU 118 HD13 0.14 -0.01 -0.13 -0.04 0.93 0.90 1nmsA1 LEU 118 HD23 0.10 0.03 -0.13 -0.04 0.89 0.84 1nmsA1 LEU 119 H 0.04 0.73 0.31 -0.55 8.37 8.90 1nmsA1 LEU 119 HA 0.05 0.23 1.07 -0.75 4.35 4.95 1nmsA1 LEU 119 HB2 0.03 -0.12 0.38 -0.04 1.64 1.89 1nmsA1 LEU 119 HB3 0.03 -0.04 0.14 -0.04 1.64 1.73 1nmsA1 LEU 119 HG 0.02 0.06 -0.21 -0.04 1.64 1.47 1nmsA1 LEU 119 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 1nmsA1 LEU 119 HD23 0.05 0.02 -0.13 -0.04 0.89 0.79 1nmsA1 SER 120 H 0.04 0.71 0.34 -0.55 8.46 9.01 1nmsA1 SER 120 HA 0.10 0.14 0.49 -0.75 4.49 4.47 1nmsA1 SER 120 HB2 0.15 0.00 -0.18 -0.04 3.95 3.89 1nmsA1 SER 120 HB3 0.18 0.00 0.05 -0.04 3.93 4.12 1nmsA1 HIS 121 H 0.00 0.13 0.17 -0.55 8.41 8.17 1nmsA1 HIS 121 HA -0.10 0.08 0.86 -0.75 4.63 4.72 1nmsA1 HIS 121 HB2 -0.43 -0.03 0.06 -0.04 3.26 2.82 1nmsA1 HIS 121 HB3 -0.43 0.05 0.05 -0.04 3.20 2.83 1nmsA1 HIS 121 HD2 -2.28 -0.02 -0.08 -0.04 6.97 4.54 1nmsA1 HIS 121 HE1 -0.22 -0.00 -0.03 -0.04 7.75 7.45 1nmsA1 GLY 122 H 0.13 0.21 0.26 -0.55 8.43 8.48 1nmsA1 GLY 122 HA2 0.36 0.00 0.46 -0.51 4.01 4.32 1nmsA1 GLY 122 HA3 0.15 0.21 0.34 -0.51 4.01 4.20 1nmsA1 GLU 123 H 0.09 0.42 0.17 -0.55 8.60 8.72 1nmsA1 GLU 123 HA 0.05 0.01 0.30 -0.75 4.29 3.90 1nmsA1 GLU 123 HB2 0.04 -0.00 -0.15 -0.04 2.09 1.94 1nmsA1 GLU 123 HB3 0.03 -0.03 0.01 -0.04 1.99 1.96 1nmsA1 GLU 123 HG2 0.09 0.02 -0.04 -0.04 2.34 2.37 1nmsA1 GLU 123 HG3 0.31 -0.05 -0.53 -0.04 2.34 2.03 1nmsA1 GLU 124 H -0.01 0.15 -0.13 -0.55 8.60 8.07 1nmsA1 GLU 124 HA -0.04 0.01 0.44 -0.75 4.29 3.95 1nmsA1 GLU 124 HB2 -0.04 0.18 0.22 -0.04 2.09 2.41 1nmsA1 GLU 124 HB3 -0.03 -0.02 0.14 -0.04 1.99 2.04 1nmsA1 GLU 124 HG2 -0.06 0.02 0.02 -0.04 2.34 2.28 1nmsA1 GLU 124 HG3 -0.07 0.01 -0.22 -0.04 2.34 2.02 1nmsA1 GLY 125 H -0.03 0.15 0.25 -0.55 8.43 8.26 1nmsA1 GLY 125 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.85 1nmsA1 GLY 125 HA3 -0.04 0.10 0.56 -0.51 4.01 4.13 1nmsA1 ILE 126 H 0.00 0.69 -0.10 -0.55 8.25 8.30 1nmsA1 ILE 126 HA -0.06 0.14 1.01 -0.75 4.18 4.51 1nmsA1 ILE 126 HB -0.07 -0.07 -0.20 -0.04 1.89 1.51 1nmsA1 ILE 126 HG12 -0.12 -0.04 -0.29 -0.04 1.49 1.01 1nmsA1 ILE 126 HG13 -0.06 -0.02 -0.70 -0.04 1.21 0.38 1nmsA1 ILE 126 HG23 -0.41 -0.02 -0.30 -0.04 0.93 0.16 1nmsA1 ILE 126 HD13 -0.07 0.01 -0.17 -0.04 0.88 0.61 1nmsA1 ILE 127 H -0.07 0.57 0.31 -0.55 8.25 8.52 1nmsA1 ILE 127 HA 0.10 0.26 0.81 -0.75 4.18 4.60 1nmsA1 ILE 127 HB 0.08 -0.01 -0.10 -0.04 1.89 1.82 1nmsA1 ILE 127 HG12 0.10 -0.05 -0.12 -0.04 1.49 1.38 1nmsA1 ILE 127 HG13 0.14 0.07 -0.09 -0.04 1.21 1.29 1nmsA1 ILE 127 HG23 0.05 -0.00 -0.12 -0.04 0.93 0.82 1nmsA1 ILE 127 HD13 0.12 0.02 -0.13 -0.04 0.88 0.85 1nmsA1 PHE 128 H 0.36 0.61 0.18 -0.55 8.34 8.94 1nmsA1 PHE 128 HA 0.09 0.09 1.04 -0.75 4.62 5.08 1nmsA1 PHE 128 HB2 0.17 -0.05 0.07 -0.04 3.15 3.30 1nmsA1 PHE 128 HB3 0.24 0.20 -0.12 -0.04 3.06 3.33 1nmsA1 PHE 128 HD2 0.05 0.05 -0.53 -0.04 7.28 6.81 1nmsA1 PHE 128 HE2 -0.02 0.02 -0.26 -0.04 7.38 7.08 1nmsA1 PHE 128 HZ -0.04 0.03 -0.16 -0.04 7.32 7.11 1nmsA1 GLY 129 H 0.11 0.50 0.28 -0.55 8.43 8.79 1nmsA1 GLY 129 HA2 0.09 0.26 0.63 -0.51 4.01 4.48 1nmsA1 GLY 129 HA3 0.06 -0.21 0.27 -0.51 4.01 3.62 1nmsA1 THR 130 H -0.07 0.46 0.13 -0.55 8.28 8.26 1nmsA1 THR 130 HA -0.19 0.15 0.31 -0.75 4.39 3.90 1nmsA1 THR 130 HB -0.19 -0.03 0.12 -0.04 4.32 4.17 1nmsA1 THR 130 HG23 -0.30 0.09 -0.12 -0.04 1.22 0.85 1nmsA1 ASN 131 H -0.10 -0.12 -0.29 -0.55 8.53 7.47 1nmsA1 ASN 131 HA -0.17 0.20 0.85 -0.75 4.76 4.89 1nmsA1 ASN 131 HB2 -0.04 0.10 0.15 -0.04 2.88 3.05 1nmsA1 ASN 131 HB3 -0.57 -0.01 -0.00 -0.04 2.79 2.17 1nmsA1 ASN 131 HD21 0.01 -0.09 0.01 -0.04 7.03 6.93 1nmsA1 ASN 131 HD22 0.03 0.12 0.02 -0.04 7.74 7.86 1nmsA1 GLY 132 H 0.19 0.32 -0.21 -0.55 8.43 8.19 1nmsA1 GLY 132 HA2 0.29 0.09 0.28 -0.51 4.01 4.16 1nmsA1 GLY 132 HA3 0.10 0.22 0.69 -0.51 4.01 4.51 1nmsA1 PRO 133 HA -0.64 0.13 0.45 -0.51 4.44 3.87 1nmsA1 PRO 133 HB2 -0.37 0.03 -0.11 -0.04 2.28 1.79 1nmsA1 PRO 133 HB3 -0.96 0.02 -0.05 -0.04 2.02 0.99 1nmsA1 PRO 133 HG2 -0.09 0.03 0.05 -0.04 2.03 1.97 1nmsA1 PRO 133 HG3 -0.06 0.08 0.02 -0.04 2.03 2.03 1nmsA1 PRO 133 HD2 0.03 0.14 0.19 -0.04 3.68 3.99 1nmsA1 PRO 133 HD3 0.17 0.16 0.17 -0.04 3.65 4.10 1nmsA1 VAL 134 H -0.21 0.72 0.37 -0.55 8.24 8.56 1nmsA1 VAL 134 HA -0.07 0.14 0.52 -0.75 4.13 3.97 1nmsA1 VAL 134 HB -0.01 0.00 0.05 -0.04 2.12 2.12 1nmsA1 VAL 134 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 1nmsA1 VAL 134 HG23 0.02 0.04 -0.03 -0.04 0.95 0.93 1nmsA1 ASP 135 H -0.04 0.15 0.11 -0.55 8.40 8.07 1nmsA1 ASP 135 HA -0.05 0.24 0.73 -0.75 4.63 4.79 1nmsA1 ASP 135 HB2 -0.04 -0.05 0.16 -0.04 2.71 2.75 1nmsA1 ASP 135 HB3 -0.04 -0.09 0.07 -0.04 2.70 2.59 1nmsA1 LEU 136 H -0.01 0.74 0.34 -0.55 8.37 8.90 1nmsA1 LEU 136 HA 0.03 0.05 0.30 -0.75 4.35 3.98 1nmsA1 LEU 136 HB2 0.03 0.04 0.05 -0.04 1.64 1.72 1nmsA1 LEU 136 HB3 0.07 0.02 -0.06 -0.04 1.64 1.63 1nmsA1 LEU 136 HG 0.05 -0.04 -0.20 -0.04 1.64 1.41 1nmsA1 LEU 136 HD13 0.17 -0.00 -0.19 -0.04 0.93 0.86 1nmsA1 LEU 136 HD23 0.09 0.01 -0.11 -0.04 0.89 0.84 1nmsA1 LYS 137 H -0.03 0.13 -0.25 -0.55 8.42 7.71 1nmsA1 LYS 137 HA -0.06 0.09 0.27 -0.75 4.32 3.86 1nmsA1 LYS 137 HB2 -0.06 0.01 0.07 -0.04 1.87 1.84 1nmsA1 LYS 137 HB3 -0.07 0.01 -0.04 -0.04 1.79 1.66 1nmsA1 LYS 137 HG2 -0.08 0.03 -0.04 -0.04 1.46 1.34 1nmsA1 LYS 137 HG3 -0.09 0.01 -0.04 -0.04 1.46 1.30 1nmsA1 LYS 137 HD2 -0.10 -0.01 -0.02 -0.04 1.69 1.51 1nmsA1 LYS 137 HD3 -0.09 -0.00 -0.02 -0.04 1.68 1.53 1nmsA1 LYS 137 HE2 -0.09 0.01 -0.03 -0.04 2.99 2.84 1nmsA1 LYS 137 HE3 -0.10 0.01 -0.04 -0.04 2.99 2.82 1nmsA1 LYS 138 H -0.04 0.24 -0.38 -0.55 8.42 7.69 1nmsA1 LYS 138 HA -0.15 0.09 0.39 -0.75 4.32 3.90 1nmsA1 LYS 138 HB2 -0.04 -0.07 0.09 -0.04 1.87 1.80 1nmsA1 LYS 138 HB3 0.01 0.09 0.06 -0.04 1.79 1.91 1nmsA1 LYS 138 HG2 0.05 0.03 -0.19 -0.04 1.46 1.31 1nmsA1 LYS 138 HG3 -0.11 0.03 0.02 -0.04 1.46 1.36 1nmsA1 LYS 138 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1nmsA1 LYS 138 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.62 1nmsA1 LYS 138 HE2 0.10 0.01 -0.04 -0.04 2.99 3.02 1nmsA1 LYS 138 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1nmsA1 ILE 139 H 0.05 0.22 -0.23 -0.55 8.25 7.74 1nmsA1 ILE 139 HA 0.38 0.05 0.39 -0.75 4.18 4.25 1nmsA1 ILE 139 HB 0.09 0.12 0.09 -0.04 1.89 2.16 1nmsA1 ILE 139 HG12 0.19 0.00 -0.13 -0.04 1.49 1.51 1nmsA1 ILE 139 HG13 0.13 -0.05 -0.09 -0.04 1.21 1.16 1nmsA1 ILE 139 HG23 0.28 0.00 -0.23 -0.04 0.93 0.94 1nmsA1 ILE 139 HD13 0.10 -0.02 -0.13 -0.04 0.88 0.79 1nmsA1 THR 140 H -0.02 0.44 -0.11 -0.55 8.28 8.05 1nmsA1 THR 140 HA 0.11 0.12 0.30 -0.75 4.39 4.17 1nmsA1 THR 140 HB -0.21 0.03 -0.04 -0.04 4.32 4.06 1nmsA1 THR 140 HG23 -0.71 0.02 -0.08 -0.04 1.22 0.40 1nmsA1 ASN 141 H -0.07 0.48 -0.30 -0.55 8.53 8.09 1nmsA1 ASN 141 HA -0.04 0.00 0.35 -0.75 4.76 4.32 1nmsA1 ASN 141 HB2 -0.27 0.14 0.10 -0.04 2.88 2.81 1nmsA1 ASN 141 HB3 -0.22 -0.03 -0.05 -0.04 2.79 2.45 1nmsA1 ASN 141 HD21 -0.11 -0.09 -0.07 -0.04 7.03 6.72 1nmsA1 ASN 141 HD22 -0.16 -0.01 -0.07 -0.04 7.74 7.46 1nmsA1 PHE 142 H -0.04 0.29 -0.47 -0.55 8.34 7.58 1nmsA1 PHE 142 HA -0.14 0.02 0.36 -0.75 4.62 4.11 1nmsA1 PHE 142 HB2 -0.39 0.10 -0.09 -0.04 3.15 2.73 1nmsA1 PHE 142 HB3 -0.53 0.06 -0.04 -0.04 3.06 2.51 1nmsA1 PHE 142 HD2 -0.03 0.10 0.03 -0.04 7.28 7.34 1nmsA1 PHE 142 HE2 -0.01 -0.09 -0.03 -0.04 7.38 7.21 1nmsA1 PHE 142 HZ -0.01 -0.10 -0.04 -0.04 7.32 7.13 1nmsA1 PHE 143 H 0.36 0.40 -0.53 -0.55 8.34 8.03 1nmsA1 PHE 143 HA 0.02 0.21 0.75 -0.75 4.62 4.85 1nmsA1 PHE 143 HB2 0.36 0.05 0.01 -0.04 3.15 3.53 1nmsA1 PHE 143 HB3 -0.07 0.02 0.07 -0.04 3.06 3.04 1nmsA1 PHE 143 HD2 -0.08 0.06 -0.05 -0.04 7.28 7.17 1nmsA1 PHE 143 HE2 -0.35 -0.01 -0.14 -0.04 7.38 6.84 1nmsA1 PHE 143 HZ -0.13 -0.08 -0.08 -0.04 7.32 6.99 1nmsA1 ARG 144 H 0.19 0.32 -0.30 -0.55 8.46 8.12 1nmsA1 ARG 144 HA 0.45 0.18 0.40 -0.75 4.34 4.61 1nmsA1 ARG 144 HB2 0.06 0.14 0.09 -0.04 1.90 2.14 1nmsA1 ARG 144 HB3 0.08 -0.24 0.03 -0.04 1.80 1.62 1nmsA1 ARG 144 HG2 0.01 -0.03 -0.05 -0.04 1.67 1.56 1nmsA1 ARG 144 HG3 0.02 0.03 0.05 -0.04 1.67 1.73 1nmsA1 ARG 144 HD2 -0.06 -0.07 -0.01 -0.04 3.22 3.03 1nmsA1 ARG 144 HD3 -0.05 0.12 0.07 -0.04 3.22 3.33 1nmsA1 GLY 145 H 0.19 0.52 0.37 -0.55 8.43 8.96 1nmsA1 GLY 145 HA2 0.06 0.19 0.25 -0.51 4.01 4.00 1nmsA1 GLY 145 HA3 0.08 0.03 0.37 -0.51 4.01 3.98 1nmsA1 ASP 146 H 0.05 -0.01 -0.26 -0.55 8.40 7.63 1nmsA1 ASP 146 HA 0.01 0.22 0.73 -0.75 4.63 4.84 1nmsA1 ASP 146 HB2 0.00 0.02 0.09 -0.04 2.71 2.79 1nmsA1 ASP 146 HB3 0.01 -0.03 0.03 -0.04 2.70 2.67 1nmsA1 ARG 147 H 0.03 0.37 -0.41 -0.55 8.46 7.90 1nmsA1 ARG 147 HA -0.00 0.14 0.87 -0.75 4.34 4.59 1nmsA1 ARG 147 HB2 0.01 0.07 -0.08 -0.04 1.90 1.85 1nmsA1 ARG 147 HB3 -0.01 0.03 0.04 -0.04 1.80 1.82 1nmsA1 ARG 147 HG2 -0.01 0.01 -0.10 -0.04 1.67 1.52 1nmsA1 ARG 147 HG3 -0.00 -0.18 -0.20 -0.04 1.67 1.25 1nmsA1 ARG 147 HD2 -0.06 0.32 -0.01 -0.04 3.22 3.43 1nmsA1 ARG 147 HD3 -0.06 -0.04 -0.06 -0.04 3.22 3.03 1nmsA1 CYS 148 H 0.00 0.49 -0.17 -0.55 8.50 8.27 1nmsA1 CYS 148 HA -0.05 0.20 0.80 -0.75 4.58 4.77 1nmsA1 CYS 148 HB2 -0.18 0.24 0.12 -0.04 2.97 3.11 1nmsA1 CYS 148 HB3 -0.05 0.05 0.15 -0.04 2.97 3.08 1nmsA1 ARG 149 H -0.01 0.21 -0.07 -0.55 8.46 8.04 1nmsA1 ARG 149 HA -0.00 0.19 0.27 -0.75 4.34 4.04 1nmsA1 ARG 149 HB2 0.00 -0.02 0.07 -0.04 1.90 1.91 1nmsA1 ARG 149 HB3 0.00 0.01 0.05 -0.04 1.80 1.82 1nmsA1 ARG 149 HG2 -0.00 0.03 -0.12 -0.04 1.67 1.53 1nmsA1 ARG 149 HG3 0.00 -0.03 0.00 -0.04 1.67 1.60 1nmsA1 ARG 149 HD2 0.00 0.13 0.05 -0.04 3.22 3.36 1nmsA1 ARG 149 HD3 0.00 0.02 0.01 -0.04 3.22 3.22 1nmsA1 SER 150 H 0.00 0.13 -0.19 -0.55 8.46 7.86 1nmsA1 SER 150 HA -0.00 0.19 0.54 -0.75 4.49 4.46 1nmsA1 SER 150 HB2 0.03 -0.03 -0.03 -0.04 3.95 3.88 1nmsA1 SER 150 HB3 0.02 -0.01 0.08 -0.04 3.93 3.98 1nmsA1 LEU 151 H -0.05 0.35 -0.43 -0.55 8.37 7.69 1nmsA1 LEU 151 HA -0.12 0.27 0.77 -0.75 4.35 4.51 1nmsA1 LEU 151 HB2 -0.14 0.08 0.01 -0.04 1.64 1.55 1nmsA1 LEU 151 HB3 -0.16 0.02 0.03 -0.04 1.64 1.48 1nmsA1 LEU 151 HG -0.42 -0.12 -0.31 -0.04 1.64 0.75 1nmsA1 LEU 151 HD13 -0.56 -0.02 -0.08 -0.04 0.93 0.23 1nmsA1 LEU 151 HD23 -0.15 0.04 -0.15 -0.04 0.89 0.59 1nmsA1 THR 152 H -0.02 0.18 -0.13 -0.55 8.28 7.75 1nmsA1 THR 152 HA 0.00 -0.03 0.43 -0.75 4.39 4.04 1nmsA1 THR 152 HB 0.01 0.04 0.14 -0.04 4.32 4.47 1nmsA1 THR 152 HG23 0.02 -0.04 -0.01 -0.04 1.22 1.15 1nmsA1 GLY 153 H 0.04 0.09 0.17 -0.55 8.43 8.18 1nmsA1 GLY 153 HA2 0.10 -0.11 0.32 -0.51 4.01 3.81 1nmsA1 GLY 153 HA3 0.07 0.08 0.51 -0.51 4.01 4.16 1nmsA1 LYS 154 H -0.05 0.59 -0.25 -0.55 8.42 8.16 1nmsA1 LYS 154 HA -0.13 0.12 0.93 -0.75 4.32 4.48 1nmsA1 LYS 154 HB2 -0.14 0.03 0.01 -0.04 1.87 1.72 1nmsA1 LYS 154 HB3 -0.17 0.17 0.07 -0.04 1.79 1.82 1nmsA1 LYS 154 HG2 -0.09 -0.02 -0.03 -0.04 1.46 1.28 1nmsA1 LYS 154 HG3 -0.06 -0.01 -0.35 -0.04 1.46 0.99 1nmsA1 LYS 154 HD2 -0.17 -0.08 0.00 -0.04 1.69 1.41 1nmsA1 LYS 154 HD3 -0.29 0.10 -0.12 -0.04 1.68 1.34 1nmsA1 LYS 154 HE2 -0.74 -0.12 0.02 -0.04 2.99 2.11 1nmsA1 LYS 154 HE3 -0.16 -0.10 -0.07 -0.04 2.99 2.62 1nmsA1 PRO 155 HA -0.36 0.15 0.50 -0.51 4.44 4.22 1nmsA1 PRO 155 HB2 -0.31 -0.06 -0.06 -0.04 2.28 1.81 1nmsA1 PRO 155 HB3 -0.78 -0.10 0.05 -0.04 2.02 1.15 1nmsA1 PRO 155 HG2 -0.32 0.02 0.11 -0.04 2.03 1.80 1nmsA1 PRO 155 HG3 -0.73 -0.05 0.07 -0.04 2.03 1.28 1nmsA1 PRO 155 HD2 -0.31 0.50 0.40 -0.04 3.68 4.23 1nmsA1 PRO 155 HD3 -0.89 0.08 0.29 -0.04 3.65 3.09 1nmsA1 LYS 156 H -0.25 0.53 0.38 -0.55 8.42 8.53 1nmsA1 LYS 156 HA -0.21 0.18 0.93 -0.75 4.32 4.47 1nmsA1 LYS 156 HB2 -0.76 -0.04 0.24 -0.04 1.87 1.27 1nmsA1 LYS 156 HB3 -0.28 -0.10 0.02 -0.04 1.79 1.39 1nmsA1 LYS 156 HG2 -0.22 -0.06 -0.07 -0.04 1.46 1.08 1nmsA1 LYS 156 HG3 -0.29 0.24 -0.25 -0.04 1.46 1.11 1nmsA1 LYS 156 HD2 -0.68 -0.16 -0.05 -0.04 1.69 0.75 1nmsA1 LYS 156 HD3 -0.18 0.03 -0.03 -0.04 1.68 1.47 1nmsA1 LYS 156 HE2 -0.68 -0.03 -0.13 -0.04 2.99 2.11 1nmsA1 LYS 156 HE3 -0.30 -0.05 -0.07 -0.04 2.99 2.54 1nmsA1 LEU 157 H -0.40 0.83 0.38 -0.55 8.37 8.63 1nmsA1 LEU 157 HA -0.09 0.19 1.00 -0.75 4.35 4.70 1nmsA1 LEU 157 HB2 -0.30 -0.05 0.19 -0.04 1.64 1.44 1nmsA1 LEU 157 HB3 -0.00 -0.07 -0.02 -0.04 1.64 1.51 1nmsA1 LEU 157 HG -0.17 0.18 -0.10 -0.04 1.64 1.51 1nmsA1 LEU 157 HD13 -0.13 -0.01 -0.11 -0.04 0.93 0.64 1nmsA1 LEU 157 HD23 0.02 -0.02 -0.28 -0.04 0.89 0.56 1nmsA1 PHE 158 H -0.03 0.74 0.45 -0.55 8.34 8.95 1nmsA1 PHE 158 HA -0.19 0.31 1.08 -0.75 4.62 5.07 1nmsA1 PHE 158 HB2 -0.49 -0.03 0.17 -0.04 3.15 2.76 1nmsA1 PHE 158 HB3 -0.13 -0.06 -0.01 -0.04 3.06 2.82 1nmsA1 PHE 158 HD2 -0.16 0.01 -0.13 -0.04 7.28 6.96 1nmsA1 PHE 158 HE2 -0.03 0.04 -0.17 -0.04 7.38 7.18 1nmsA1 PHE 158 HZ -0.37 0.08 -0.13 -0.04 7.32 6.85 1nmsA1 ILE 159 H -0.08 0.75 0.38 -0.55 8.25 8.75 1nmsA1 ILE 159 HA 0.12 0.16 0.92 -0.75 4.18 4.62 1nmsA1 ILE 159 HB -0.05 -0.01 0.16 -0.04 1.89 1.95 1nmsA1 ILE 159 HG12 0.18 0.00 -0.09 -0.04 1.49 1.54 1nmsA1 ILE 159 HG13 -0.00 -0.05 -0.36 -0.04 1.21 0.76 1nmsA1 ILE 159 HG23 0.21 -0.01 -0.15 -0.04 0.93 0.94 1nmsA1 ILE 159 HD13 0.02 0.01 -0.14 -0.04 0.88 0.72 1nmsA1 ILE 160 H 0.09 0.68 0.28 -0.55 8.25 8.75 1nmsA1 ILE 160 HA 0.09 0.21 1.04 -0.75 4.18 4.76 1nmsA1 ILE 160 HB -0.01 -0.07 0.17 -0.04 1.89 1.93 1nmsA1 ILE 160 HG12 -0.11 0.04 -0.38 -0.04 1.49 1.00 1nmsA1 ILE 160 HG13 -0.11 -0.01 -0.16 -0.04 1.21 0.89 1nmsA1 ILE 160 HG23 0.13 -0.01 -0.21 -0.04 0.93 0.80 1nmsA1 ILE 160 HD13 0.11 0.05 -0.36 -0.04 0.88 0.64 1nmsA1 GLN 161 H 0.11 0.74 0.32 -0.55 8.47 9.09 1nmsA1 GLN 161 HA 0.09 0.03 0.88 -0.75 4.36 4.61 1nmsA1 GLN 161 HB2 0.26 -0.05 0.06 -0.04 2.15 2.38 1nmsA1 GLN 161 HB3 0.10 0.07 0.30 -0.04 2.02 2.45 1nmsA1 GLN 161 HG2 0.09 -0.12 0.04 -0.04 2.40 2.37 1nmsA1 GLN 161 HG3 0.03 0.04 -0.05 -0.04 2.39 2.37 1nmsA1 GLN 161 HE21 -0.10 -0.01 -0.28 -0.04 6.97 6.54 1nmsA1 GLN 161 HE22 -0.07 0.04 -0.25 -0.04 7.69 7.37 1nmsA1 ALA 162 H 0.01 0.35 0.11 -0.55 8.40 8.32 1nmsA1 ALA 162 HA -0.02 0.19 0.46 -0.75 4.34 4.22 1nmsA1 ALA 162 HB3 0.08 -0.00 -0.23 -0.04 1.41 1.22 1nmsA1 CYS 163 H -0.04 0.04 0.18 -0.55 8.50 8.13 1nmsA1 CYS 163 HA -0.08 0.13 0.54 -0.75 4.58 4.41 1nmsA1 CYS 163 HB2 -0.02 0.13 0.17 -0.04 2.97 3.20 1nmsA1 CYS 163 HB3 -0.02 0.18 0.15 -0.04 2.97 3.24 1nmsA1 ARG 164 H 0.00 0.84 0.12 -0.55 8.46 8.88 1nmsA1 ARG 164 HA 0.00 0.13 0.33 -0.75 4.34 4.05 1nmsA1 ARG 164 HB2 -0.01 0.19 0.05 -0.04 1.90 2.09 1nmsA1 ARG 164 HB3 -0.06 -0.25 0.19 -0.04 1.80 1.63 1nmsA1 ARG 164 HG2 -0.02 -0.02 -0.17 -0.04 1.67 1.42 1nmsA1 ARG 164 HG3 -0.00 0.10 -0.37 -0.04 1.67 1.36 1nmsA1 ARG 164 HD2 -0.16 -0.05 -0.06 -0.04 3.22 2.91 1nmsA1 ARG 164 HD3 -0.15 0.24 -0.35 -0.04 3.22 2.93 1nmsA1 GLY 165 H 0.01 0.28 -0.21 -0.55 8.43 7.97 1nmsA1 GLY 165 HA2 -0.01 -0.00 0.31 -0.51 4.01 3.80 1nmsA1 GLY 165 HA3 -0.04 0.23 0.48 -0.51 4.01 4.17 1nmsA1 THR 166 H -0.08 0.17 0.17 -0.55 8.28 7.99 1nmsA1 THR 166 HA 0.03 0.19 0.73 -0.75 4.39 4.59 1nmsA1 THR 166 HB -0.08 0.02 0.13 -0.04 4.32 4.35 1nmsA1 THR 166 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.07 1nmsA1 GLU 167 H -0.24 0.36 0.15 -0.55 8.60 8.32 1nmsA1 GLU 167 HA -0.22 0.07 0.50 -0.75 4.29 3.88 1nmsA1 GLU 167 HB2 -1.45 0.01 -0.08 -0.04 2.09 0.53 1nmsA1 GLU 167 HB3 -0.77 0.06 -0.02 -0.04 1.99 1.21 1nmsA1 GLU 167 HG2 -0.28 -0.05 0.14 -0.04 2.34 2.11 1nmsA1 GLU 167 HG3 -0.38 0.03 0.02 -0.04 2.34 1.97 1nmsA1 LEU 168 H -0.08 0.19 0.23 -0.55 8.37 8.17 1nmsA1 LEU 168 HA 0.20 0.11 0.85 -0.75 4.35 4.76 1nmsA1 LEU 168 HB2 0.06 0.00 0.09 -0.04 1.64 1.75 1nmsA1 LEU 168 HB3 0.15 0.05 -0.05 -0.04 1.64 1.76 1nmsA1 LEU 168 HG -0.13 0.05 -0.04 -0.04 1.64 1.48 1nmsA1 LEU 168 HD13 0.06 -0.01 0.04 -0.04 0.93 0.98 1nmsA1 LEU 168 HD23 -0.24 -0.01 -0.06 -0.04 0.89 0.55 1nmsA1 ASP 169 H 0.35 0.27 0.17 -0.55 8.40 8.63 1nmsA1 ASP 169 HA 0.26 0.07 0.74 -0.75 4.63 4.95 1nmsA1 ASP 169 HB2 0.10 -0.01 0.05 -0.04 2.71 2.82 1nmsA1 ASP 169 HB3 0.16 0.26 0.15 -0.04 2.70 3.22 1nmsA1 CYS 170 H 0.11 0.18 0.17 -0.55 8.50 8.40 1nmsA1 CYS 170 HA 0.06 0.15 0.54 -0.75 4.58 4.57 1nmsA1 CYS 170 HB2 0.05 -0.00 0.09 -0.04 2.97 3.07 1nmsA1 CYS 170 HB3 0.04 0.05 0.11 -0.04 2.97 3.13 1nmsA1 GLY 171 H 0.05 -0.12 -0.25 -0.55 8.43 7.56 1nmsA1 GLY 171 HA2 0.02 -0.03 0.24 -0.51 4.01 3.73 1nmsA1 GLY 171 HA3 0.02 0.18 0.31 -0.51 4.01 4.01 1nmsA1 ILE 172 H 0.01 0.28 0.13 -0.55 8.25 8.11 1nmsA1 ILE 172 HA 0.01 0.11 0.68 -0.75 4.18 4.23 1nmsA1 ILE 172 HB 0.01 0.01 -0.13 -0.04 1.89 1.75 1nmsA1 ILE 172 HG12 0.01 -0.05 -0.02 -0.04 1.49 1.39 1nmsA1 ILE 172 HG13 0.01 0.24 -0.08 -0.04 1.21 1.33 1nmsA1 ILE 172 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.81 1nmsA1 ILE 172 HD13 0.01 -0.02 0.09 -0.04 0.88 0.92 1nmsA1 GLU 173 H 0.01 0.11 0.11 -0.55 8.60 8.28 1nmsA1 GLU 173 HA -0.00 0.09 0.51 -0.75 4.29 4.12 1nmsA1 GLU 173 HB2 0.00 -0.03 0.15 -0.04 2.09 2.17 1nmsA1 GLU 173 HB3 0.00 0.03 -0.01 -0.04 1.99 1.96 1nmsA1 GLU 173 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 1nmsA1 GLU 173 HG3 -0.00 0.04 0.01 -0.04 2.34 2.35 1nmsA1 THR 174 H -0.01 0.17 0.11 -0.55 8.28 8.00 1nmsA1 THR 174 HA -0.00 0.23 0.61 -0.75 4.39 4.47 1nmsA1 THR 174 HB -0.01 -0.01 0.07 -0.04 4.32 4.34 1nmsA1 THR 174 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.19 1nmsA1 ASP 179 HA 0.00 -0.09 0.19 -0.75 4.63 3.98 1nmsA1 ASP 179 HB2 0.00 -0.00 0.03 -0.04 2.71 2.70 1nmsA1 ASP 179 HB3 0.00 -0.01 -0.00 -0.04 2.70 2.65 1nmsA1 ASP 180 H 0.00 0.22 0.05 -0.55 8.40 8.13 1nmsA1 ASP 180 HA -0.00 0.13 0.75 -0.75 4.63 4.75 1nmsA1 ASP 180 HB2 -0.00 0.07 -0.01 -0.04 2.71 2.72 1nmsA1 ASP 180 HB3 0.00 -0.04 0.13 -0.04 2.70 2.76 1nmsA1 ASP 181 H -0.00 0.23 0.03 -0.55 8.40 8.11 1nmsA1 ASP 181 HA 0.01 0.07 0.74 -0.75 4.63 4.70 1nmsA1 ASP 181 HB2 0.00 0.03 0.01 -0.04 2.71 2.71 1nmsA1 ASP 181 HB3 -0.00 0.04 0.19 -0.04 2.70 2.88 1nmsA1 MET 182 H 0.02 0.22 0.17 -0.55 8.47 8.33 1nmsA1 MET 182 HA 0.01 0.27 0.80 -0.75 4.52 4.84 1nmsA1 MET 182 HB2 0.05 0.00 0.05 -0.04 2.15 2.20 1nmsA1 MET 182 HB3 0.09 -0.04 0.17 -0.04 2.03 2.20 1nmsA1 MET 182 HG2 -0.00 -0.05 -0.46 -0.04 2.63 2.07 1nmsA1 MET 182 HG3 0.01 -0.01 -0.08 -0.04 2.56 2.44 1nmsA1 MET 182 HE3 -0.32 -0.01 0.00 -0.04 2.10 1.73 1nmsA1 ALA 183 H 0.03 0.03 -0.03 -0.55 8.40 7.88 1nmsA1 ALA 183 HA 0.04 -0.01 0.42 -0.75 4.34 4.03 1nmsA1 ALA 183 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1nmsA1 CYS 184 H 0.04 0.09 0.23 -0.55 8.50 8.32 1nmsA1 CYS 184 HA 0.04 0.11 0.30 -0.75 4.58 4.28 1nmsA1 CYS 184 HB2 0.03 0.02 -0.19 -0.04 2.97 2.79 1nmsA1 CYS 184 HB3 0.03 0.04 0.15 -0.04 2.97 3.15 1nmsA1 HIS 185 H 0.14 0.40 -0.18 -0.55 8.41 8.22 1nmsA1 HIS 185 HA 0.01 0.08 0.62 -0.75 4.63 4.59 1nmsA1 HIS 185 HB2 0.01 0.00 0.06 -0.04 3.26 3.29 1nmsA1 HIS 185 HB3 0.01 0.04 0.18 -0.04 3.20 3.39 1nmsA1 HIS 185 HD2 0.01 0.02 0.04 -0.04 6.97 7.00 1nmsA1 HIS 185 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.64 1nmsA1 LYS 186 H 0.01 0.12 0.12 -0.55 8.42 8.11 1nmsA1 LYS 186 HA -0.13 0.26 0.87 -0.75 4.32 4.58 1nmsA1 LYS 186 HB2 -0.10 -0.08 -0.04 -0.04 1.87 1.62 1nmsA1 LYS 186 HB3 -0.10 0.08 0.01 -0.04 1.79 1.74 1nmsA1 LYS 186 HG2 -0.41 0.15 -0.13 -0.04 1.46 1.03 1nmsA1 LYS 186 HG3 -1.06 -0.08 -0.31 -0.04 1.46 -0.03 1nmsA1 LYS 186 HD2 -0.11 0.02 -0.03 -0.04 1.69 1.52 1nmsA1 LYS 186 HD3 -0.19 0.00 -0.05 -0.04 1.68 1.40 1nmsA1 LYS 186 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1nmsA1 LYS 186 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.83 1nmsA1 ILE 187 H -0.02 0.22 0.13 -0.55 8.25 8.02 1nmsA1 ILE 187 HA 0.02 0.19 0.77 -0.75 4.18 4.41 1nmsA1 ILE 187 HB 0.05 0.03 0.13 -0.04 1.89 2.05 1nmsA1 ILE 187 HG12 0.02 -0.01 0.01 -0.04 1.49 1.47 1nmsA1 ILE 187 HG13 0.04 0.00 -0.20 -0.04 1.21 1.01 1nmsA1 ILE 187 HG23 0.03 0.01 -0.06 -0.04 0.93 0.87 1nmsA1 ILE 187 HD13 0.06 0.01 -0.01 -0.04 0.88 0.89 1nmsA1 PRO 188 HA 0.03 0.07 0.52 -0.51 4.44 4.54 1nmsA1 PRO 188 HB2 0.07 -0.10 0.04 -0.04 2.28 2.25 1nmsA1 PRO 188 HB3 0.04 0.03 0.11 -0.04 2.02 2.15 1nmsA1 PRO 188 HG2 0.05 0.08 0.08 -0.04 2.03 2.20 1nmsA1 PRO 188 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 1nmsA1 PRO 188 HD2 0.06 0.12 0.22 -0.04 3.68 4.03 1nmsA1 PRO 188 HD3 0.04 0.18 0.22 -0.04 3.65 4.05 1nmsA1 VAL 189 H 0.03 0.15 0.21 -0.55 8.24 8.08 1nmsA1 VAL 189 HA 0.08 0.14 0.47 -0.75 4.13 4.07 1nmsA1 VAL 189 HB 0.05 -0.13 0.16 -0.04 2.12 2.17 1nmsA1 VAL 189 HG13 0.02 0.04 0.07 -0.04 0.97 1.05 1nmsA1 VAL 189 HG23 0.01 0.02 -0.02 -0.04 0.95 0.91 1nmsA1 ASP 190 H 0.05 -0.01 -0.23 -0.55 8.40 7.66 1nmsA1 ASP 190 HA 0.03 0.23 0.79 -0.75 4.63 4.92 1nmsA1 ASP 190 HB2 0.01 -0.04 0.01 -0.04 2.71 2.65 1nmsA1 ASP 190 HB3 -0.03 0.02 0.09 -0.04 2.70 2.74 1nmsA1 ALA 191 H 0.14 0.22 -0.39 -0.55 8.40 7.82 1nmsA1 ALA 191 HA 0.17 0.11 0.64 -0.75 4.34 4.50 1nmsA1 ALA 191 HB3 0.11 0.00 0.07 -0.04 1.41 1.55 1nmsA1 ASP 192 H 0.20 0.56 0.29 -0.55 8.40 8.89 1nmsA1 ASP 192 HA 0.19 -0.16 0.27 -0.75 4.63 4.17 1nmsA1 ASP 192 HB2 0.01 0.27 0.06 -0.04 2.71 3.01 1nmsA1 ASP 192 HB3 -0.03 0.01 -0.12 -0.04 2.70 2.52 1nmsA1 PHE 193 H 0.39 0.18 -0.20 -0.55 8.34 8.15 1nmsA1 PHE 193 HA 0.06 0.38 1.01 -0.75 4.62 5.31 1nmsA1 PHE 193 HB2 0.16 -0.01 0.02 -0.04 3.15 3.28 1nmsA1 PHE 193 HB3 0.00 -0.07 -0.12 -0.04 3.06 2.84 1nmsA1 PHE 193 HD2 0.00 0.02 -0.29 -0.04 7.28 6.98 1nmsA1 PHE 193 HE2 0.09 0.03 -0.05 -0.04 7.38 7.40 1nmsA1 PHE 193 HZ 0.16 -0.07 -0.55 -0.04 7.32 6.82 1nmsA1 LEU 194 H 0.09 0.73 0.38 -0.55 8.37 9.02 1nmsA1 LEU 194 HA 0.22 0.15 1.00 -0.75 4.35 4.97 1nmsA1 LEU 194 HB2 0.16 -0.03 -0.09 -0.04 1.64 1.63 1nmsA1 LEU 194 HB3 0.15 0.01 0.04 -0.04 1.64 1.80 1nmsA1 LEU 194 HG 0.16 0.16 0.03 -0.04 1.64 1.95 1nmsA1 LEU 194 HD13 0.08 -0.04 -0.10 -0.04 0.93 0.83 1nmsA1 LEU 194 HD23 0.21 -0.02 -0.38 -0.04 0.89 0.65 1nmsA1 TYR 195 H 0.37 0.75 0.39 -0.55 8.29 9.25 1nmsA1 TYR 195 HA 0.05 0.33 1.18 -0.75 4.56 5.36 1nmsA1 TYR 195 HB2 0.06 -0.06 0.21 -0.04 3.06 3.23 1nmsA1 TYR 195 HB3 -0.65 -0.02 -0.01 -0.04 2.98 2.26 1nmsA1 TYR 195 HD2 -0.06 0.04 -0.07 -0.04 7.15 7.02 1nmsA1 TYR 195 HE2 -0.08 -0.00 -0.12 -0.04 6.85 6.61 1nmsA1 ALA 196 H 0.05 0.73 0.30 -0.55 8.40 8.94 1nmsA1 ALA 196 HA 0.14 0.14 0.91 -0.75 4.34 4.77 1nmsA1 ALA 196 HB3 0.28 -0.01 0.05 -0.04 1.41 1.69 1nmsA1 TYR 197 H 0.18 0.60 0.19 -0.55 8.29 8.71 1nmsA1 TYR 197 HA -0.07 0.10 0.91 -0.75 4.56 4.74 1nmsA1 TYR 197 HB2 -0.07 0.17 0.24 -0.04 3.06 3.36 1nmsA1 TYR 197 HB3 -0.11 -0.02 0.12 -0.04 2.98 2.92 1nmsA1 TYR 197 HD2 0.01 0.12 0.02 -0.04 7.15 7.26 1nmsA1 TYR 197 HE2 -0.08 -0.03 -0.04 -0.04 6.85 6.67 1nmsA1 SER 198 H -0.24 0.49 0.36 -0.55 8.46 8.52 1nmsA1 SER 198 HA -2.06 0.03 0.37 -0.75 4.49 2.07 1nmsA1 SER 198 HB2 -0.16 -0.15 0.14 -0.04 3.95 3.73 1nmsA1 SER 198 HB3 -0.27 0.05 0.24 -0.04 3.93 3.91 1nmsA1 THR 199 H -0.10 0.14 -0.27 -0.55 8.28 7.50 1nmsA1 THR 199 HA -0.04 0.33 0.73 -0.75 4.39 4.66 1nmsA1 THR 199 HB -0.04 -0.13 -0.47 -0.04 4.32 3.64 1nmsA1 THR 199 HG23 -0.00 0.05 -0.25 -0.04 1.22 0.98 1nmsA1 ALA 200 H -0.04 0.12 0.16 -0.55 8.40 8.10 1nmsA1 ALA 200 HA -0.08 0.08 0.35 -0.75 4.34 3.94 1nmsA1 ALA 200 HB3 -0.18 0.01 0.06 -0.04 1.41 1.26 1nmsA1 PRO 201 HA -0.10 -0.02 0.45 -0.51 4.44 4.26 1nmsA1 PRO 201 HB2 -0.02 0.03 0.07 -0.04 2.28 2.32 1nmsA1 PRO 201 HB3 -0.09 0.00 0.11 -0.04 2.02 2.01 1nmsA1 PRO 201 HG2 -0.07 0.05 0.09 -0.04 2.03 2.06 1nmsA1 PRO 201 HG3 -0.15 0.04 0.10 -0.04 2.03 1.98 1nmsA1 PRO 201 HD2 -0.06 0.11 0.18 -0.04 3.68 3.87 1nmsA1 PRO 201 HD3 -0.10 0.15 0.20 -0.04 3.65 3.87 1nmsA1 GLY 202 H -0.01 0.19 0.27 -0.55 8.43 8.33 1nmsA1 GLY 202 HA2 -0.02 0.08 0.45 -0.51 4.01 4.01 1nmsA1 GLY 202 HA3 0.02 0.07 0.48 -0.51 4.01 4.07 1nmsA1 TYR 203 H 0.18 0.44 -0.32 -0.55 8.29 8.03 1nmsA1 TYR 203 HA 0.03 0.07 0.56 -0.75 4.56 4.47 1nmsA1 TYR 203 HB2 0.01 0.09 -0.06 -0.04 3.06 3.05 1nmsA1 TYR 203 HB3 0.06 0.12 -0.02 -0.04 2.98 3.10 1nmsA1 TYR 203 HD2 0.04 0.12 -0.27 -0.04 7.15 7.00 1nmsA1 TYR 203 HE2 0.03 0.02 -0.34 -0.04 6.85 6.52 1nmsA1 TYR 204 H 0.16 0.74 0.11 -0.55 8.29 8.76 1nmsA1 TYR 204 HA -0.12 0.08 0.53 -0.75 4.56 4.29 1nmsA1 TYR 204 HB2 -0.12 0.16 -0.07 -0.04 3.06 2.99 1nmsA1 TYR 204 HB3 -0.13 -0.04 -0.06 -0.04 2.98 2.71 1nmsA1 TYR 204 HD2 -0.85 0.01 -0.06 -0.04 7.15 6.21 1nmsA1 TYR 204 HE2 -1.17 -0.03 -0.01 -0.04 6.85 5.60 1nmsA1 SER 205 H -0.82 0.19 0.14 -0.55 8.46 7.42 1nmsA1 SER 205 HA -0.16 0.17 0.75 -0.75 4.49 4.49 1nmsA1 SER 205 HB2 -0.12 0.14 -0.28 -0.04 3.95 3.64 1nmsA1 SER 205 HB3 -0.24 -0.10 -0.20 -0.04 3.93 3.35 1nmsA1 TRP 206 H -0.25 0.16 0.08 -0.55 7.97 7.41 1nmsA1 TRP 206 HA -0.60 0.14 0.44 -0.75 4.62 3.85 1nmsA1 TRP 206 HB2 -2.24 -0.02 0.05 -0.04 3.23 0.99 1nmsA1 TRP 206 HB3 -2.14 0.03 -0.10 -0.04 3.23 0.97 1nmsA1 TRP 206 HD1 -0.47 0.03 -0.18 -0.04 7.22 6.56 1nmsA1 TRP 206 HE1 -0.03 0.05 -0.13 -0.04 10.20 10.04 1nmsA1 TRP 206 HE3 -0.27 -0.01 -0.02 -0.04 7.59 7.24 1nmsA1 TRP 206 HZ2 -0.46 0.04 -0.06 -0.04 7.44 6.91 1nmsA1 TRP 206 HZ3 -0.32 -0.01 0.02 -0.04 7.13 6.77 1nmsA1 TRP 206 HH2 -1.87 0.16 0.05 -0.04 7.19 5.49 1nmsA1 ARG 207 H -0.10 0.38 0.23 -0.55 8.46 8.41 1nmsA1 ARG 207 HA 0.04 0.02 0.68 -0.75 4.34 4.33 1nmsA1 ARG 207 HB2 -0.06 -0.01 -0.23 -0.04 1.90 1.56 1nmsA1 ARG 207 HB3 -0.09 0.03 -0.07 -0.04 1.80 1.63 1nmsA1 ARG 207 HG2 0.04 0.08 -0.47 -0.04 1.67 1.28 1nmsA1 ARG 207 HG3 0.05 -0.11 -0.31 -0.04 1.67 1.26 1nmsA1 ARG 207 HD2 0.01 0.07 -0.37 -0.04 3.22 2.89 1nmsA1 ARG 207 HD3 -0.02 -0.07 -0.19 -0.04 3.22 2.90 1nmsA1 ASN 208 H 0.19 0.60 0.10 -0.55 8.53 8.87 1nmsA1 ASN 208 HA 0.19 0.14 0.77 -0.75 4.76 5.10 1nmsA1 ASN 208 HB2 0.27 0.06 0.12 -0.04 2.88 3.29 1nmsA1 ASN 208 HB3 0.39 0.04 -0.18 -0.04 2.79 3.00 1nmsA1 ASN 208 HD21 0.19 0.04 -0.02 -0.04 7.03 7.20 1nmsA1 ASN 208 HD22 0.33 0.08 -0.03 -0.04 7.74 8.08 1nmsA1 SER 209 H 0.12 0.20 0.11 -0.55 8.46 8.35 1nmsA1 SER 209 HA 0.08 0.11 0.03 -0.75 4.49 3.96 1nmsA1 SER 209 HB2 0.07 0.04 -0.07 -0.04 3.95 3.96 1nmsA1 SER 209 HB3 0.07 -0.01 0.01 -0.04 3.93 3.96 1nmsA1 LYS 210 H 0.11 0.04 -0.16 -0.55 8.42 7.85 1nmsA1 LYS 210 HA 0.06 0.18 0.61 -0.75 4.32 4.42 1nmsA1 LYS 210 HB2 0.06 0.05 0.05 -0.04 1.87 1.99 1nmsA1 LYS 210 HB3 0.08 -0.07 0.10 -0.04 1.79 1.87 1nmsA1 LYS 210 HG2 0.08 -0.04 -0.11 -0.04 1.46 1.36 1nmsA1 LYS 210 HG3 0.06 0.05 -0.28 -0.04 1.46 1.25 1nmsA1 LYS 210 HD2 0.04 0.00 -0.02 -0.04 1.69 1.68 1nmsA1 LYS 210 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 1nmsA1 LYS 210 HE2 0.03 0.02 -0.07 -0.04 2.99 2.93 1nmsA1 LYS 210 HE3 0.03 0.02 -0.03 -0.04 2.99 2.96 1nmsA1 ASP 211 H 0.13 -0.01 -0.11 -0.55 8.40 7.86 1nmsA1 ASP 211 HA 0.08 0.30 0.88 -0.75 4.63 5.14 1nmsA1 ASP 211 HB2 0.18 -0.00 -0.03 -0.04 2.71 2.81 1nmsA1 ASP 211 HB3 0.14 0.04 0.02 -0.04 2.70 2.86 1nmsA1 GLY 212 H 0.12 0.26 -0.06 -0.55 8.43 8.21 1nmsA1 GLY 212 HA2 0.09 0.08 0.28 -0.51 4.01 3.95 1nmsA1 GLY 212 HA3 0.09 0.10 0.66 -0.51 4.01 4.35 1nmsA1 SER 213 H 0.09 0.07 0.14 -0.55 8.46 8.22 1nmsA1 SER 213 HA 0.12 0.13 0.82 -0.75 4.49 4.81 1nmsA1 SER 213 HB2 0.07 0.16 0.15 -0.04 3.95 4.28 1nmsA1 SER 213 HB3 0.05 0.05 0.08 -0.04 3.93 4.07 1nmsA1 TRP 214 H 0.17 0.46 0.17 -0.55 7.97 8.21 1nmsA1 TRP 214 HA -0.53 0.11 0.34 -0.75 4.62 3.79 1nmsA1 TRP 214 HB2 -0.19 -0.05 0.12 -0.04 3.23 3.07 1nmsA1 TRP 214 HB3 -1.02 0.10 -0.01 -0.04 3.23 2.26 1nmsA1 TRP 214 HD1 0.04 -0.03 -0.15 -0.04 7.22 7.04 1nmsA1 TRP 214 HE1 0.17 -0.01 -0.16 -0.04 10.20 10.15 1nmsA1 TRP 214 HE3 -0.12 0.04 -0.06 -0.04 7.59 7.41 1nmsA1 TRP 214 HZ2 -0.58 -0.03 -0.21 -0.04 7.44 6.58 1nmsA1 TRP 214 HZ3 -0.24 0.01 -0.22 -0.04 7.13 6.64 1nmsA1 TRP 214 HH2 -0.92 0.12 -0.20 -0.04 7.19 6.15 1nmsA1 PHE 215 H 0.27 0.10 -0.12 -0.55 8.34 8.04 1nmsA1 PHE 215 HA 0.03 0.17 0.44 -0.75 4.62 4.50 1nmsA1 PHE 215 HB2 0.06 0.17 0.12 -0.04 3.15 3.46 1nmsA1 PHE 215 HB3 0.04 -0.10 0.10 -0.04 3.06 3.06 1nmsA1 PHE 215 HD2 0.06 -0.02 -0.10 -0.04 7.28 7.18 1nmsA1 PHE 215 HE2 0.06 0.01 -0.21 -0.04 7.38 7.20 1nmsA1 PHE 215 HZ 0.07 -0.01 -0.25 -0.04 7.32 7.08 1nmsA1 ILE 216 H 0.13 0.04 -0.14 -0.55 8.25 7.73 1nmsA1 ILE 216 HA -0.27 0.08 0.38 -0.75 4.18 3.62 1nmsA1 ILE 216 HB 0.05 -0.07 0.09 -0.04 1.89 1.92 1nmsA1 ILE 216 HG12 0.17 -0.08 0.03 -0.04 1.49 1.56 1nmsA1 ILE 216 HG13 0.07 0.02 -0.00 -0.04 1.21 1.25 1nmsA1 ILE 216 HG23 -0.00 0.02 -0.11 -0.04 0.93 0.80 1nmsA1 ILE 216 HD13 -0.01 0.03 -0.14 -0.04 0.88 0.73 1nmsA1 GLN 217 H 0.07 0.50 -0.23 -0.55 8.47 8.26 1nmsA1 GLN 217 HA 0.05 0.03 0.40 -0.75 4.36 4.08 1nmsA1 GLN 217 HB2 0.15 0.12 0.05 -0.04 2.15 2.43 1nmsA1 GLN 217 HB3 0.17 -0.03 -0.09 -0.04 2.02 2.04 1nmsA1 GLN 217 HG2 0.13 0.10 -0.00 -0.04 2.40 2.58 1nmsA1 GLN 217 HG3 0.16 0.11 -0.20 -0.04 2.39 2.42 1nmsA1 GLN 217 HE21 0.27 -0.04 -0.10 -0.04 6.97 7.06 1nmsA1 GLN 217 HE22 0.20 0.01 -0.09 -0.04 7.69 7.77 1nmsA1 SER 218 H 0.03 0.46 -0.26 -0.55 8.46 8.14 1nmsA1 SER 218 HA 0.08 0.04 0.46 -0.75 4.49 4.32 1nmsA1 SER 218 HB2 0.05 0.05 0.17 -0.04 3.95 4.19 1nmsA1 SER 218 HB3 0.10 -0.04 0.06 -0.04 3.93 4.00 1nmsA1 LEU 219 H -0.22 0.69 -0.02 -0.55 8.37 8.27 1nmsA1 LEU 219 HA -0.09 0.00 0.33 -0.75 4.35 3.84 1nmsA1 LEU 219 HB2 -0.71 0.01 0.03 -0.04 1.64 0.93 1nmsA1 LEU 219 HB3 -0.35 0.03 0.13 -0.04 1.64 1.41 1nmsA1 LEU 219 HG -0.08 0.03 -0.35 -0.04 1.64 1.19 1nmsA1 LEU 219 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.86 1nmsA1 LEU 219 HD23 -0.16 -0.01 -0.11 -0.04 0.89 0.57 1nmsA1 CYS 220 H -0.08 0.58 -0.19 -0.55 8.50 8.26 1nmsA1 CYS 220 HA -0.12 0.02 0.36 -0.75 4.58 4.09 1nmsA1 CYS 220 HB2 -0.03 0.15 0.11 -0.04 2.97 3.16 1nmsA1 CYS 220 HB3 -0.05 -0.01 -0.07 -0.04 2.97 2.80 1nmsA1 ALA 221 H -0.02 0.49 -0.17 -0.55 8.40 8.15 1nmsA1 ALA 221 HA -0.03 0.02 0.47 -0.75 4.34 4.05 1nmsA1 ALA 221 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 1nmsA1 MET 222 H 0.02 0.61 -0.15 -0.55 8.47 8.40 1nmsA1 MET 222 HA 0.12 0.04 0.47 -0.75 4.52 4.40 1nmsA1 MET 222 HB2 0.09 0.07 0.05 -0.04 2.15 2.31 1nmsA1 MET 222 HB3 0.21 -0.05 -0.00 -0.04 2.03 2.15 1nmsA1 MET 222 HG2 0.09 0.16 0.01 -0.04 2.63 2.85 1nmsA1 MET 222 HG3 0.11 -0.08 -0.26 -0.04 2.56 2.29 1nmsA1 MET 222 HE3 0.07 -0.01 -0.17 -0.04 2.10 1.94 1nmsA1 LEU 223 H -0.02 0.60 -0.16 -0.55 8.37 8.24 1nmsA1 LEU 223 HA 0.03 -0.02 0.53 -0.75 4.35 4.14 1nmsA1 LEU 223 HB2 -0.21 0.07 0.12 -0.04 1.64 1.57 1nmsA1 LEU 223 HB3 -0.31 0.01 -0.04 -0.04 1.64 1.26 1nmsA1 LEU 223 HG -0.01 0.07 -0.01 -0.04 1.64 1.65 1nmsA1 LEU 223 HD13 -0.42 -0.02 -0.14 -0.04 0.93 0.31 1nmsA1 LEU 223 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.66 1nmsA1 LYS 224 H -0.08 0.65 -0.11 -0.55 8.42 8.32 1nmsA1 LYS 224 HA -0.09 0.04 0.39 -0.75 4.32 3.90 1nmsA1 LYS 224 HB2 -0.08 -0.02 0.11 -0.04 1.87 1.84 1nmsA1 LYS 224 HB3 -0.07 0.09 0.19 -0.04 1.79 1.96 1nmsA1 LYS 224 HG2 -0.08 0.01 -0.22 -0.04 1.46 1.14 1nmsA1 LYS 224 HG3 -0.07 -0.02 0.04 -0.04 1.46 1.37 1nmsA1 LYS 224 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 1nmsA1 LYS 224 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.53 1nmsA1 LYS 224 HE2 -0.06 0.02 -0.01 -0.04 2.99 2.90 1nmsA1 LYS 224 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1nmsA1 GLN 225 H -0.10 0.39 -0.30 -0.55 8.47 7.92 1nmsA1 GLN 225 HA -0.20 0.10 0.37 -0.75 4.36 3.87 1nmsA1 GLN 225 HB2 -0.25 -0.02 0.07 -0.04 2.15 1.91 1nmsA1 GLN 225 HB3 -0.40 0.03 0.15 -0.04 2.02 1.75 1nmsA1 GLN 225 HG2 -1.78 -0.02 -0.20 -0.04 2.40 0.36 1nmsA1 GLN 225 HG3 -0.48 -0.02 0.05 -0.04 2.39 1.90 1nmsA1 GLN 225 HE21 -0.09 -0.03 -0.02 -0.04 6.97 6.79 1nmsA1 GLN 225 HE22 -0.28 -0.00 -0.02 -0.04 7.69 7.34 1nmsA1 TYR 226 H 0.05 0.44 -0.13 -0.55 8.29 8.10 1nmsA1 TYR 226 HA 0.04 0.18 0.75 -0.75 4.56 4.78 1nmsA1 TYR 226 HB2 0.08 0.22 0.09 -0.04 3.06 3.40 1nmsA1 TYR 226 HB3 0.11 -0.14 0.07 -0.04 2.98 2.98 1nmsA1 TYR 226 HD2 0.05 0.02 -0.01 -0.04 7.15 7.17 1nmsA1 TYR 226 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 1nmsA1 ALA 227 H 0.08 0.63 0.05 -0.55 8.40 8.62 1nmsA1 ALA 227 HA 0.32 0.02 0.39 -0.75 4.34 4.31 1nmsA1 ALA 227 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 1nmsA1 ASP 228 H 0.06 0.17 -0.34 -0.55 8.40 7.74 1nmsA1 ASP 228 HA -0.01 0.17 0.82 -0.75 4.63 4.86 1nmsA1 ASP 228 HB2 -0.17 -0.01 0.15 -0.04 2.71 2.64 1nmsA1 ASP 228 HB3 -0.03 0.03 0.03 -0.04 2.70 2.68 1nmsA1 LYS 229 H 0.18 0.37 -0.34 -0.55 8.42 8.08 1nmsA1 LYS 229 HA -0.13 0.20 0.88 -0.75 4.32 4.52 1nmsA1 LYS 229 HB2 0.19 0.01 -0.00 -0.04 1.87 2.02 1nmsA1 LYS 229 HB3 0.11 -0.06 -0.02 -0.04 1.79 1.77 1nmsA1 LYS 229 HG2 -0.06 0.09 -0.09 -0.04 1.46 1.35 1nmsA1 LYS 229 HG3 -0.01 -0.05 -0.40 -0.04 1.46 0.95 1nmsA1 LYS 229 HD2 0.12 -0.01 -0.04 -0.04 1.69 1.71 1nmsA1 LYS 229 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.61 1nmsA1 LYS 229 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 1nmsA1 LYS 229 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 1nmsA1 LEU 230 H 0.31 0.56 0.25 -0.55 8.37 8.95 1nmsA1 LEU 230 HA 0.27 0.15 0.88 -0.75 4.35 4.90 1nmsA1 LEU 230 HB2 0.20 0.06 0.05 -0.04 1.64 1.91 1nmsA1 LEU 230 HB3 0.15 -0.01 -0.07 -0.04 1.64 1.66 1nmsA1 LEU 230 HG 0.07 0.01 -0.08 -0.04 1.64 1.61 1nmsA1 LEU 230 HD13 -0.40 -0.01 -0.14 -0.04 0.93 0.34 1nmsA1 LEU 230 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 1nmsA1 GLU 231 H 0.15 0.10 0.16 -0.55 8.60 8.47 1nmsA1 GLU 231 HA -0.65 0.26 0.60 -0.75 4.29 3.75 1nmsA1 GLU 231 HB2 -0.25 0.10 0.13 -0.04 2.09 2.03 1nmsA1 GLU 231 HB3 -0.41 -0.13 0.10 -0.04 1.99 1.51 1nmsA1 GLU 231 HG2 -1.02 0.17 0.06 -0.04 2.34 1.51 1nmsA1 GLU 231 HG3 -0.46 0.07 0.06 -0.04 2.34 1.97 1nmsA1 PHE 232 H -0.14 0.59 0.37 -0.55 8.34 8.61 1nmsA1 PHE 232 HA 0.07 0.09 0.26 -0.75 4.62 4.28 1nmsA1 PHE 232 HB2 -0.24 0.19 0.14 -0.04 3.15 3.20 1nmsA1 PHE 232 HB3 -0.11 -0.06 0.15 -0.04 3.06 3.00 1nmsA1 PHE 232 HD2 0.15 0.00 -0.02 -0.04 7.28 7.37 1nmsA1 PHE 232 HE2 0.13 0.01 -0.10 -0.04 7.38 7.37 1nmsA1 PHE 232 HZ 0.15 -0.01 -0.12 -0.04 7.32 7.31 1nmsA1 MET 233 H -0.09 0.12 -0.08 -0.55 8.47 7.88 1nmsA1 MET 233 HA -0.18 0.08 0.38 -0.75 4.52 4.04 1nmsA1 MET 233 HB2 -0.09 0.01 0.00 -0.04 2.15 2.04 1nmsA1 MET 233 HB3 0.00 0.04 0.02 -0.04 2.03 2.05 1nmsA1 MET 233 HG2 -0.04 -0.07 0.06 -0.04 2.63 2.54 1nmsA1 MET 233 HG3 -0.03 0.08 -0.00 -0.04 2.56 2.57 1nmsA1 MET 233 HE3 -0.11 -0.03 -0.16 -0.04 2.10 1.76 1nmsA1 HIS 234 H -0.06 0.14 -0.35 -0.55 8.41 7.60 1nmsA1 HIS 234 HA -0.03 0.07 0.58 -0.75 4.63 4.49 1nmsA1 HIS 234 HB2 0.00 0.12 0.10 -0.04 3.26 3.45 1nmsA1 HIS 234 HB3 -0.04 0.02 0.02 -0.04 3.20 3.16 1nmsA1 HIS 234 HD2 -0.02 -0.02 -0.27 -0.04 6.97 6.62 1nmsA1 HIS 234 HE1 0.02 0.04 0.00 -0.04 7.75 7.77 1nmsA1 ILE 235 H 0.12 0.44 -0.18 -0.55 8.25 8.08 1nmsA1 ILE 235 HA 0.06 0.06 0.47 -0.75 4.18 4.02 1nmsA1 ILE 235 HB 0.29 0.09 0.10 -0.04 1.89 2.33 1nmsA1 ILE 235 HG12 0.25 -0.02 -0.13 -0.04 1.49 1.54 1nmsA1 ILE 235 HG13 0.22 0.08 -0.24 -0.04 1.21 1.23 1nmsA1 ILE 235 HG23 0.22 -0.01 -0.25 -0.04 0.93 0.85 1nmsA1 ILE 235 HD13 0.41 0.02 -0.15 -0.04 0.88 1.12 1nmsA1 LEU 236 H -0.10 0.65 -0.11 -0.55 8.37 8.26 1nmsA1 LEU 236 HA 0.00 -0.00 0.25 -0.75 4.35 3.85 1nmsA1 LEU 236 HB2 -0.18 0.09 0.09 -0.04 1.64 1.60 1nmsA1 LEU 236 HB3 -0.06 -0.06 -0.03 -0.04 1.64 1.46 1nmsA1 LEU 236 HG -0.85 0.15 0.01 -0.04 1.64 0.91 1nmsA1 LEU 236 HD13 -0.58 -0.02 -0.12 -0.04 0.93 0.17 1nmsA1 LEU 236 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 1nmsA1 THR 237 H 0.01 0.40 -0.38 -0.55 8.28 7.77 1nmsA1 THR 237 HA 0.03 0.02 0.56 -0.75 4.39 4.24 1nmsA1 THR 237 HB -0.00 0.12 0.14 -0.04 4.32 4.54 1nmsA1 THR 237 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.13 1nmsA1 ARG 238 H 0.00 0.49 -0.18 -0.55 8.46 8.22 1nmsA1 ARG 238 HA 0.01 0.02 0.55 -0.75 4.34 4.16 1nmsA1 ARG 238 HB2 0.04 0.13 0.12 -0.04 1.90 2.14 1nmsA1 ARG 238 HB3 0.04 -0.05 0.06 -0.04 1.80 1.81 1nmsA1 ARG 238 HG2 -0.08 0.05 0.12 -0.04 1.67 1.71 1nmsA1 ARG 238 HG3 -0.24 -0.00 0.05 -0.04 1.67 1.44 1nmsA1 ARG 238 HD2 -0.11 -0.02 0.01 -0.04 3.22 3.07 1nmsA1 ARG 238 HD3 -0.09 -0.04 -0.01 -0.04 3.22 3.04 1nmsA1 VAL 239 H 0.06 0.43 -0.25 -0.55 8.24 7.94 1nmsA1 VAL 239 HA 0.09 0.03 0.43 -0.75 4.13 3.93 1nmsA1 VAL 239 HB 0.11 0.15 0.10 -0.04 2.12 2.43 1nmsA1 VAL 239 HG13 0.11 -0.03 -0.18 -0.04 0.97 0.83 1nmsA1 VAL 239 HG23 0.04 0.07 -0.12 -0.04 0.95 0.90 1nmsA1 ASN 240 H 0.08 0.57 -0.12 -0.55 8.53 8.52 1nmsA1 ASN 240 HA 0.12 -0.01 0.41 -0.75 4.76 4.52 1nmsA1 ASN 240 HB2 0.05 0.17 0.23 -0.04 2.88 3.29 1nmsA1 ASN 240 HB3 0.05 -0.03 0.00 -0.04 2.79 2.77 1nmsA1 ASN 240 HD21 0.04 -0.12 -0.07 -0.04 7.03 6.85 1nmsA1 ASN 240 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 1nmsA1 ARG 241 H 0.05 0.47 -0.23 -0.55 8.46 8.20 1nmsA1 ARG 241 HA 0.04 0.02 0.41 -0.75 4.34 4.05 1nmsA1 ARG 241 HB2 0.02 0.02 0.11 -0.04 1.90 2.01 1nmsA1 ARG 241 HB3 0.03 0.08 0.13 -0.04 1.80 2.00 1nmsA1 ARG 241 HG2 0.02 -0.01 -0.14 -0.04 1.67 1.50 1nmsA1 ARG 241 HG3 0.01 -0.03 0.06 -0.04 1.67 1.68 1nmsA1 ARG 241 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.15 1nmsA1 ARG 241 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 1nmsA1 LYS 242 H 0.08 0.59 -0.13 -0.55 8.42 8.40 1nmsA1 LYS 242 HA 0.07 -0.00 0.46 -0.75 4.32 4.09 1nmsA1 LYS 242 HB2 0.09 0.10 0.15 -0.04 1.87 2.17 1nmsA1 LYS 242 HB3 0.13 0.03 0.17 -0.04 1.79 2.08 1nmsA1 LYS 242 HG2 0.23 -0.03 -0.14 -0.04 1.46 1.48 1nmsA1 LYS 242 HG3 0.07 -0.02 0.04 -0.04 1.46 1.50 1nmsA1 LYS 242 HD2 0.08 0.01 -0.02 -0.04 1.69 1.72 1nmsA1 LYS 242 HD3 0.11 -0.01 0.04 -0.04 1.68 1.77 1nmsA1 LYS 242 HE2 0.07 0.01 -0.04 -0.04 2.99 2.98 1nmsA1 LYS 242 HE3 0.18 -0.03 -0.09 -0.04 2.99 3.01 1nmsA1 VAL 243 H 0.15 0.63 -0.04 -0.55 8.24 8.43 1nmsA1 VAL 243 HA 0.23 -0.05 0.43 -0.75 4.13 3.99 1nmsA1 VAL 243 HB 0.16 0.11 0.14 -0.04 2.12 2.50 1nmsA1 VAL 243 HG13 0.20 0.04 -0.16 -0.04 0.97 1.01 1nmsA1 VAL 243 HG23 0.16 0.01 -0.05 -0.04 0.95 1.02 1nmsA1 ALA 244 H 0.10 0.58 -0.06 -0.55 8.40 8.47 1nmsA1 ALA 244 HA 0.08 0.13 0.50 -0.75 4.34 4.30 1nmsA1 ALA 244 HB3 0.04 -0.04 0.17 -0.04 1.41 1.54 1nmsA1 THR 245 H 0.05 0.45 -0.20 -0.55 8.28 8.03 1nmsA1 THR 245 HA -0.02 0.16 0.74 -0.75 4.39 4.52 1nmsA1 THR 245 HB -0.03 -0.07 0.04 -0.04 4.32 4.22 1nmsA1 THR 245 HG23 0.00 -0.00 0.01 -0.04 1.22 1.19 1nmsA1 GLU 246 H -0.00 0.54 0.12 -0.55 8.60 8.72 1nmsA1 GLU 246 HA -0.20 0.12 0.51 -0.75 4.29 3.97 1nmsA1 GLU 246 HB2 -0.30 0.10 0.12 -0.04 2.09 1.98 1nmsA1 GLU 246 HB3 -0.44 -0.09 0.11 -0.04 1.99 1.54 1nmsA1 GLU 246 HG2 -0.13 -0.02 -0.02 -0.04 2.34 2.13 1nmsA1 GLU 246 HG3 -0.06 0.01 0.07 -0.04 2.34 2.32 1nmsA1 PHE 247 H -0.06 0.35 -0.13 -0.55 8.34 7.95 1nmsA1 PHE 247 HA -0.63 0.12 0.88 -0.75 4.62 4.24 1nmsA1 PHE 247 HB2 -0.85 0.21 0.14 -0.04 3.15 2.60 1nmsA1 PHE 247 HB3 -2.86 -0.11 -0.05 -0.04 3.06 0.00 1nmsA1 PHE 247 HD2 -0.95 0.09 0.02 -0.04 7.28 6.40 1nmsA1 PHE 247 HE2 -0.13 -0.03 -0.13 -0.04 7.38 7.04 1nmsA1 PHE 247 HZ -0.06 -0.02 -0.08 -0.04 7.32 7.13 1nmsA1 GLU 248 H -0.43 0.21 0.16 -0.55 8.60 8.00 1nmsA1 GLU 248 HA -0.17 0.36 0.57 -0.75 4.29 4.29 1nmsA1 GLU 248 HB2 -0.14 0.14 -0.17 -0.04 2.09 1.87 1nmsA1 GLU 248 HB3 -0.14 -0.09 -0.03 -0.04 1.99 1.69 1nmsA1 GLU 248 HG2 -0.15 0.03 -0.17 -0.04 2.34 2.01 1nmsA1 GLU 248 HG3 -0.11 0.14 -0.19 -0.04 2.34 2.13 1nmsA1 SER 249 H -0.21 0.51 0.20 -0.55 8.46 8.41 1nmsA1 SER 249 HA -0.08 0.05 0.36 -0.75 4.49 4.06 1nmsA1 SER 249 HB2 -0.66 0.03 0.09 -0.04 3.95 3.36 1nmsA1 SER 249 HB3 -1.64 0.02 0.07 -0.04 3.93 2.33 1nmsA1 PHE 250 H 0.15 0.20 0.23 -0.55 8.34 8.37 1nmsA1 PHE 250 HA 0.26 0.12 0.86 -0.75 4.62 5.11 1nmsA1 PHE 250 HB2 0.05 0.11 0.03 -0.04 3.15 3.30 1nmsA1 PHE 250 HB3 0.03 -0.04 0.16 -0.04 3.06 3.17 1nmsA1 PHE 250 HD2 0.11 0.01 -0.06 -0.04 7.28 7.29 1nmsA1 PHE 250 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.30 1nmsA1 PHE 250 HZ 0.16 0.00 -0.07 -0.04 7.32 7.37 1nmsA1 SER 251 H -0.10 0.28 0.09 -0.55 8.46 8.18 1nmsA1 SER 251 HA -0.28 0.14 0.84 -0.75 4.49 4.44 1nmsA1 SER 251 HB2 0.24 0.13 -0.38 -0.04 3.95 3.90 1nmsA1 SER 251 HB3 0.17 0.15 -0.30 -0.04 3.93 3.91 1nmsA1 PHE 252 H -0.40 0.16 0.12 -0.55 8.34 7.67 1nmsA1 PHE 252 HA -0.20 0.15 0.54 -0.75 4.62 4.36 1nmsA1 PHE 252 HB2 -0.00 -0.02 0.05 -0.04 3.15 3.14 1nmsA1 PHE 252 HB3 -0.03 0.04 0.08 -0.04 3.06 3.11 1nmsA1 PHE 252 HD2 -0.02 0.02 -0.02 -0.04 7.28 7.22 1nmsA1 PHE 252 HE2 0.19 0.02 -0.02 -0.04 7.38 7.53 1nmsA1 PHE 252 HZ 0.15 0.02 -0.01 -0.04 7.32 7.44 1nmsA1 ASP 253 H 0.09 0.03 -0.25 -0.55 8.40 7.72 1nmsA1 ASP 253 HA 0.06 0.09 0.56 -0.75 4.63 4.59 1nmsA1 ASP 253 HB2 0.05 0.05 0.06 -0.04 2.71 2.83 1nmsA1 ASP 253 HB3 0.12 -0.01 0.10 -0.04 2.70 2.88 1nmsA1 ALA 254 H 0.05 0.23 0.15 -0.55 8.40 8.28 1nmsA1 ALA 254 HA 0.09 0.15 0.34 -0.75 4.34 4.16 1nmsA1 ALA 254 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 1nmsA1 THR 255 H 0.08 0.01 -0.32 -0.55 8.28 7.51 1nmsA1 THR 255 HA 0.08 0.16 0.44 -0.75 4.39 4.33 1nmsA1 THR 255 HB 0.04 0.05 0.10 -0.04 4.32 4.47 1nmsA1 THR 255 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 1nmsA1 PHE 256 H 0.26 0.45 -0.52 -0.55 8.34 7.98 1nmsA1 PHE 256 HA 0.14 0.17 0.64 -0.75 4.62 4.81 1nmsA1 PHE 256 HB2 0.06 -0.11 -0.07 -0.04 3.15 2.98 1nmsA1 PHE 256 HB3 0.13 -0.01 -0.06 -0.04 3.06 3.09 1nmsA1 PHE 256 HD2 0.05 0.02 -0.02 -0.04 7.28 7.30 1nmsA1 PHE 256 HE2 -0.30 0.00 0.01 -0.04 7.38 7.05 1nmsA1 PHE 256 HZ -0.25 -0.01 0.01 -0.04 7.32 7.04 1nmsA1 HIS 257 H 0.22 0.32 -0.29 -0.55 8.41 8.12 1nmsA1 HIS 257 HA -0.03 -0.02 0.48 -0.75 4.63 4.31 1nmsA1 HIS 257 HB2 -0.05 0.10 -0.05 -0.04 3.26 3.22 1nmsA1 HIS 257 HB3 0.01 0.09 0.09 -0.04 3.20 3.34 1nmsA1 HIS 257 HD2 0.01 0.01 -0.09 -0.04 6.97 6.85 1nmsA1 HIS 257 HE1 0.27 -0.00 0.08 -0.04 7.75 8.05 1nmsA1 ALA 258 H -0.49 0.37 0.09 -0.55 8.40 7.82 1nmsA1 ALA 258 HA -0.34 0.16 0.37 -0.75 4.34 3.78 1nmsA1 ALA 258 HB3 -0.36 0.03 0.06 -0.04 1.41 1.10 1nmsA1 LYS 259 H -0.21 -0.07 -0.16 -0.55 8.42 7.42 1nmsA1 LYS 259 HA 0.02 0.33 0.70 -0.75 4.32 4.61 1nmsA1 LYS 259 HB2 -0.10 -0.12 -0.06 -0.04 1.87 1.55 1nmsA1 LYS 259 HB3 0.24 -0.02 0.03 -0.04 1.79 2.01 1nmsA1 LYS 259 HG2 0.05 -0.05 -0.68 -0.04 1.46 0.74 1nmsA1 LYS 259 HG3 0.24 -0.05 -0.19 -0.04 1.46 1.41 1nmsA1 LYS 259 HD2 0.12 -0.09 -0.36 -0.04 1.69 1.31 1nmsA1 LYS 259 HD3 0.04 0.16 -0.40 -0.04 1.68 1.43 1nmsA1 LYS 259 HE2 0.10 -0.02 -0.32 -0.04 2.99 2.71 1nmsA1 LYS 259 HE3 0.11 0.00 -0.11 -0.04 2.99 2.95 1nmsA1 LYS 260 H 0.14 0.53 0.33 -0.55 8.42 8.85 1nmsA1 LYS 260 HA 0.17 0.26 0.85 -0.75 4.32 4.84 1nmsA1 LYS 260 HB2 0.08 -0.14 -0.11 -0.04 1.87 1.66 1nmsA1 LYS 260 HB3 0.08 0.07 0.07 -0.04 1.79 1.97 1nmsA1 LYS 260 HG2 0.01 0.06 -0.43 -0.04 1.46 1.06 1nmsA1 LYS 260 HG3 0.02 -0.13 -0.13 -0.04 1.46 1.18 1nmsA1 LYS 260 HD2 -0.02 0.13 0.02 -0.04 1.69 1.77 1nmsA1 LYS 260 HD3 -0.04 -0.05 -0.11 -0.04 1.68 1.44 1nmsA1 LYS 260 HE2 -0.01 -0.16 0.05 -0.04 2.99 2.84 1nmsA1 LYS 260 HE3 0.02 -0.04 0.14 -0.04 2.99 3.08 1nmsA1 GLN 261 H 0.23 0.46 0.16 -0.55 8.47 8.78 1nmsA1 GLN 261 HA 0.18 0.06 0.81 -0.75 4.36 4.65 1nmsA1 GLN 261 HB2 0.38 -0.03 -0.29 -0.04 2.15 2.17 1nmsA1 GLN 261 HB3 0.51 0.03 -0.02 -0.04 2.02 2.50 1nmsA1 GLN 261 HG2 0.16 0.10 -0.22 -0.04 2.40 2.39 1nmsA1 GLN 261 HG3 0.16 0.04 0.07 -0.04 2.39 2.61 1nmsA1 GLN 261 HE21 0.04 -0.24 0.03 -0.04 6.97 6.76 1nmsA1 GLN 261 HE22 0.06 0.60 0.03 -0.04 7.69 8.34 1nmsA1 ILE 262 H 0.03 0.13 0.18 -0.55 8.25 8.04 1nmsA1 ILE 262 HA 0.07 0.23 0.81 -0.75 4.18 4.54 1nmsA1 ILE 262 HB 0.00 -0.00 0.03 -0.04 1.89 1.88 1nmsA1 ILE 262 HG12 -0.01 -0.08 0.02 -0.04 1.49 1.38 1nmsA1 ILE 262 HG13 0.01 0.37 -0.07 -0.04 1.21 1.48 1nmsA1 ILE 262 HG23 -0.08 -0.03 0.07 -0.04 0.93 0.85 1nmsA1 ILE 262 HD13 0.04 -0.00 0.09 -0.04 0.88 0.96 1nmsA1 PRO 263 HA -0.09 0.07 -0.04 -0.51 4.44 3.86 1nmsA1 PRO 263 HB2 0.11 -0.05 -0.12 -0.04 2.28 2.18 1nmsA1 PRO 263 HB3 -0.23 0.06 0.04 -0.04 2.02 1.85 1nmsA1 PRO 263 HG2 0.27 0.02 -0.10 -0.04 2.03 2.17 1nmsA1 PRO 263 HG3 0.18 0.06 -0.01 -0.04 2.03 2.22 1nmsA1 PRO 263 HD2 0.09 0.06 0.22 -0.04 3.68 4.01 1nmsA1 PRO 263 HD3 0.11 0.20 0.12 -0.04 3.65 4.04 1nmsA1 CYS 264 H -0.04 0.61 0.02 -0.55 8.50 8.54 1nmsA1 CYS 264 HA 0.02 0.13 0.81 -0.75 4.58 4.79 1nmsA1 CYS 264 HB2 -0.04 0.02 -0.48 -0.04 2.97 2.43 1nmsA1 CYS 264 HB3 0.01 0.01 0.02 -0.04 2.97 2.96 1nmsA1 ILE 265 H 0.06 0.19 0.13 -0.55 8.25 8.08 1nmsA1 ILE 265 HA 0.12 0.15 0.76 -0.75 4.18 4.46 1nmsA1 ILE 265 HB 0.04 0.00 0.14 -0.04 1.89 2.03 1nmsA1 ILE 265 HG12 0.03 -0.00 -0.08 -0.04 1.49 1.39 1nmsA1 ILE 265 HG13 0.06 -0.04 -0.10 -0.04 1.21 1.08 1nmsA1 ILE 265 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1nmsA1 ILE 265 HD13 0.01 0.03 -0.17 -0.04 0.88 0.71 1nmsA1 VAL 266 H 0.21 0.80 0.40 -0.55 8.24 9.10 1nmsA1 VAL 266 HA 0.12 0.18 1.00 -0.75 4.13 4.67 1nmsA1 VAL 266 HB 0.31 -0.07 0.23 -0.04 2.12 2.55 1nmsA1 VAL 266 HG13 0.08 0.00 -0.11 -0.04 0.97 0.90 1nmsA1 VAL 266 HG23 0.16 0.02 -0.19 -0.04 0.95 0.91 1nmsA1 SER 267 H 0.10 0.26 0.13 -0.55 8.46 8.40 1nmsA1 SER 267 HA 0.18 0.19 1.22 -0.75 4.49 5.32 1nmsA1 SER 267 HB2 0.08 -0.03 -0.02 -0.04 3.95 3.94 1nmsA1 SER 267 HB3 0.08 0.05 0.16 -0.04 3.93 4.17 1nmsA1 MET 268 H 0.22 0.68 0.38 -0.55 8.47 9.20 1nmsA1 MET 268 HA 0.12 0.15 0.69 -0.75 4.52 4.73 1nmsA1 MET 268 HB2 0.25 0.09 0.19 -0.04 2.15 2.64 1nmsA1 MET 268 HB3 0.16 -0.02 0.22 -0.04 2.03 2.35 1nmsA1 MET 268 HG2 0.09 0.04 0.02 -0.04 2.63 2.74 1nmsA1 MET 268 HG3 0.15 -0.10 -0.36 -0.04 2.56 2.21 1nmsA1 MET 268 HE3 0.12 -0.01 -0.11 -0.04 2.10 2.06 1nmsA1 LEU 269 H 0.15 -0.03 -0.06 -0.55 8.37 7.88 1nmsA1 LEU 269 HA 0.23 0.02 0.54 -0.75 4.35 4.39 1nmsA1 LEU 269 HB2 0.15 -0.02 0.00 -0.04 1.64 1.73 1nmsA1 LEU 269 HB3 0.32 0.05 0.07 -0.04 1.64 2.04 1nmsA1 LEU 269 HG 0.17 -0.07 -0.06 -0.04 1.64 1.64 1nmsA1 LEU 269 HD13 0.22 0.01 -0.05 -0.04 0.93 1.06 1nmsA1 LEU 269 HD23 0.11 0.00 -0.33 -0.04 0.89 0.63 1nmsA1 THR 270 H 0.23 0.14 0.18 -0.55 8.28 8.27 1nmsA1 THR 270 HA 0.02 0.23 0.93 -0.75 4.39 4.81 1nmsA1 THR 270 HB -0.01 0.02 0.15 -0.04 4.32 4.44 1nmsA1 THR 270 HG23 0.08 -0.01 -0.05 -0.04 1.22 1.20 1nmsA1 LYS 271 H -0.22 0.07 0.08 -0.55 8.42 7.79 1nmsA1 LYS 271 HA -0.21 0.23 0.73 -0.75 4.32 4.31 1nmsA1 LYS 271 HB2 -1.75 -0.06 -0.10 -0.04 1.87 -0.09 1nmsA1 LYS 271 HB3 -0.45 -0.01 -0.14 -0.04 1.79 1.15 1nmsA1 LYS 271 HG2 -0.24 0.12 -0.12 -0.04 1.46 1.18 1nmsA1 LYS 271 HG3 -0.39 -0.12 -0.55 -0.04 1.46 0.36 1nmsA1 LYS 271 HD2 -0.50 -0.04 -0.20 -0.04 1.69 0.91 1nmsA1 LYS 271 HD3 -0.23 0.09 -0.58 -0.04 1.68 0.92 1nmsA1 LYS 271 HE2 -0.09 0.16 -0.05 -0.04 2.99 2.96 1nmsA1 LYS 271 HE3 -0.10 -0.08 -0.08 -0.04 2.99 2.69 1nmsA1 GLU 272 H -0.11 0.77 0.41 -0.55 8.60 9.12 1nmsA1 GLU 272 HA -0.10 -0.03 0.65 -0.75 4.29 4.05 1nmsA1 GLU 272 HB2 0.08 0.10 0.13 -0.04 2.09 2.36 1nmsA1 GLU 272 HB3 -0.17 -0.07 0.04 -0.04 1.99 1.76 1nmsA1 GLU 272 HG2 -0.10 -0.09 0.06 -0.04 2.34 2.17 1nmsA1 GLU 272 HG3 -0.04 0.06 0.09 -0.04 2.34 2.41 1nmsA1 LEU 273 H -0.22 0.02 0.22 -0.55 8.37 7.85 1nmsA1 LEU 273 HA -0.00 0.25 0.93 -0.75 4.35 4.77 1nmsA1 LEU 273 HB2 0.13 0.06 -0.04 -0.04 1.64 1.74 1nmsA1 LEU 273 HB3 -0.07 -0.20 0.18 -0.04 1.64 1.51 1nmsA1 LEU 273 HG -0.18 0.15 -0.02 -0.04 1.64 1.54 1nmsA1 LEU 273 HD13 -0.21 -0.01 -0.08 -0.04 0.93 0.59 1nmsA1 LEU 273 HD23 -0.95 0.02 -0.40 -0.04 0.89 -0.48 1nmsA1 TYR 274 H -0.04 0.37 0.14 -0.55 8.29 8.20 1nmsA1 TYR 274 HA -0.18 0.11 0.86 -0.75 4.56 4.61 1nmsA1 TYR 274 HB2 -0.41 0.15 0.09 -0.04 3.06 2.86 1nmsA1 TYR 274 HB3 -0.96 0.03 -0.01 -0.04 2.98 2.00 1nmsA1 TYR 274 HD2 -0.04 0.10 -0.24 -0.04 7.15 6.93 1nmsA1 TYR 274 HE2 0.01 -0.01 -0.12 -0.04 6.85 6.68 1nmsA1 PHE 275 H 0.18 0.22 0.16 -0.55 8.34 8.35 1nmsA1 PHE 275 HA 0.07 0.13 0.54 -0.75 4.62 4.61 1nmsA1 PHE 275 HB2 0.13 0.10 0.12 -0.04 3.15 3.46 1nmsA1 PHE 275 HB3 0.10 0.07 0.13 -0.04 3.06 3.32 1nmsA1 PHE 275 HD2 0.10 0.09 0.03 -0.04 7.28 7.46 1nmsA1 PHE 275 HE2 -0.23 -0.03 -0.07 -0.04 7.38 7.01 1nmsA1 PHE 275 HZ -1.25 -0.07 -0.09 -0.04 7.32 5.88 1nmsA1 TYR 276 H -0.01 -0.05 -0.33 -0.55 8.29 7.34 1nmsA1 TYR 276 HA 0.11 0.23 0.83 -0.75 4.56 4.98 1nmsA1 TYR 276 HB2 0.00 0.04 0.08 -0.04 3.06 3.13 1nmsA1 TYR 276 HB3 0.09 0.01 -0.02 -0.04 2.98 3.02 1nmsA1 TYR 276 HD2 0.10 0.18 -0.09 -0.04 7.15 7.30 1nmsA1 TYR 276 HE2 0.12 -0.05 -0.28 -0.04 6.85 6.59 1nmsA1 HIS 277 H -0.12 0.19 0.01 -0.55 8.41 7.95 1nmsA1 HIS 277 HA -0.07 0.21 0.40 -0.75 4.63 4.42 1nmsA1 HIS 277 HB2 -0.00 -0.03 0.03 -0.04 3.26 3.21 1nmsA1 HIS 277 HB3 -0.02 0.08 -0.12 -0.04 3.20 3.10 1nmsA1 HIS 277 HD2 0.01 -0.04 0.01 -0.04 6.97 6.90 1nmsA1 HIS 277 HE1 0.03 0.08 0.00 -0.04 7.75 7.82