============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 11 1.040 20.208 30.882 57.860 -99.200 -91.000 TRP6 11 1.020 21.571 32.670 57.145 -99.200 -91.000 PHE 34 1.000 31.416 20.416 55.533 -99.200 -91.000 HIS 36 0.900 37.655 18.836 55.355 -99.200 -91.000 PHE 38 1.000 36.916 27.250 52.244 -99.200 -91.000 TRP 45 1.040 35.844 33.732 49.890 -99.200 -91.000 TRP6 45 1.020 34.986 31.542 50.187 -99.200 -91.000 PHE 51 1.000 26.628 44.411 45.231 -99.200 -91.000 TYR 60 0.840 16.034 41.153 61.431 -99.200 -91.000 PHE 74 1.000 25.744 42.543 64.026 -99.200 -91.000 PHE 75 1.000 32.234 42.595 69.197 -99.200 -91.000 TRP 86 1.040 29.373 61.679 65.450 -99.200 -91.000 TRP6 86 1.020 27.115 61.897 66.064 -99.200 -91.000 PHE 98 1.000 38.940 45.054 61.973 -99.200 -91.000 PHE 110 1.000 26.105 45.523 59.096 -99.200 -91.000 PHE 136 1.000 37.861 48.158 57.072 -99.200 -91.000 TRP 160 1.040 28.055 54.704 42.802 -99.200 -91.000 TRP6 160 1.020 26.038 53.501 43.075 -99.200 -91.000 PHE 170 1.000 34.604 44.576 52.724 -99.200 -91.000 TYR 175 0.840 21.259 43.657 43.891 -99.200 -91.000 HIS 182 0.900 3.843 34.420 46.984 -99.200 -91.000 PHE 188 1.000 2.108 46.252 52.772 -99.200 -91.000 HIS 191 0.900 7.432 46.650 58.831 -99.200 -91.000 PHE 204 1.000 -2.452 41.156 56.343 -99.200 -91.000 TYR 214 0.840 5.627 50.947 46.999 -99.200 -91.000 HIS 239 0.900 -22.356 65.414 63.252 -99.200 -91.000 PHE 240 1.000 -17.101 60.726 68.386 -99.200 -91.000 HIS 253 0.900 -19.341 43.526 80.314 -99.200 -91.000 TRP 274 1.040 -10.843 65.081 70.230 -99.200 -91.000 TRP6 274 1.020 -9.562 65.476 72.170 -99.200 -91.000 HIS 306 0.900 20.546 57.072 36.919 -99.200 -91.000 PHE 314 1.000 30.267 47.348 42.992 -99.200 -91.000 PHE 318 1.000 34.732 48.202 40.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xwiA1 ALA 123 HA 0.03 -0.06 0.20 -0.75 4.34 3.76 1xwiA1 ALA 123 HB3 0.02 -0.02 0.02 -0.04 1.41 1.39 1xwiA1 ILE 124 H 0.05 0.27 0.10 -0.55 8.25 8.12 1xwiA1 ILE 124 HA 0.07 0.11 0.84 -0.75 4.18 4.45 1xwiA1 ILE 124 HB 0.08 -0.05 0.04 -0.04 1.89 1.92 1xwiA1 ILE 124 HG12 0.07 0.02 -0.05 -0.04 1.49 1.48 1xwiA1 ILE 124 HG13 0.06 -0.04 -0.29 -0.04 1.21 0.90 1xwiA1 ILE 124 HG23 0.15 0.01 -0.24 -0.04 0.93 0.81 1xwiA1 ILE 124 HD13 0.05 0.02 -0.13 -0.04 0.88 0.77 1xwiA1 VAL 125 H 0.07 0.64 0.34 -0.55 8.24 8.75 1xwiA1 VAL 125 HA 0.03 0.11 0.55 -0.75 4.13 4.07 1xwiA1 VAL 125 HB 0.09 -0.07 0.07 -0.04 2.12 2.17 1xwiA1 VAL 125 HG13 0.05 0.01 -0.09 -0.04 0.97 0.90 1xwiA1 VAL 125 HG23 0.07 0.00 -0.07 -0.04 0.95 0.91 1xwiA1 ILE 126 H -0.03 0.16 0.24 -0.55 8.25 8.08 1xwiA1 ILE 126 HA -0.39 0.27 0.99 -0.75 4.18 4.29 1xwiA1 ILE 126 HB -0.10 -0.06 0.15 -0.04 1.89 1.84 1xwiA1 ILE 126 HG12 -0.11 0.06 -0.14 -0.04 1.49 1.26 1xwiA1 ILE 126 HG13 -0.00 0.01 -0.24 -0.04 1.21 0.94 1xwiA1 ILE 126 HG23 -0.38 0.01 -0.09 -0.04 0.93 0.43 1xwiA1 ILE 126 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.86 1xwiA1 GLU 127 H -0.21 0.57 0.36 -0.55 8.60 8.78 1xwiA1 GLU 127 HA -0.06 0.13 0.87 -0.75 4.29 4.48 1xwiA1 GLU 127 HB2 0.16 0.09 0.03 -0.04 2.09 2.33 1xwiA1 GLU 127 HB3 -0.03 -0.01 -0.07 -0.04 1.99 1.85 1xwiA1 GLU 127 HG2 -0.04 -0.05 -0.03 -0.04 2.34 2.17 1xwiA1 GLU 127 HG3 -0.01 0.12 -0.07 -0.04 2.34 2.35 1xwiA1 ARG 128 H -0.06 0.12 -0.00 -0.55 8.46 7.97 1xwiA1 ARG 128 HA -0.05 0.31 0.72 -0.75 4.34 4.56 1xwiA1 ARG 128 HB2 -0.05 -0.12 0.12 -0.04 1.90 1.81 1xwiA1 ARG 128 HB3 -0.05 0.06 0.11 -0.04 1.80 1.88 1xwiA1 ARG 128 HG2 -0.04 0.13 0.02 -0.04 1.67 1.73 1xwiA1 ARG 128 HG3 -0.06 0.14 0.00 -0.04 1.67 1.71 1xwiA1 ARG 128 HD2 -0.04 0.05 -0.05 -0.04 3.22 3.15 1xwiA1 ARG 128 HD3 -0.06 -0.08 -0.15 -0.04 3.22 2.89 1xwiA1 PRO 129 HA -0.14 -0.06 0.22 -0.51 4.44 3.95 1xwiA1 PRO 129 HB2 -0.27 0.11 -0.04 -0.04 2.28 2.04 1xwiA1 PRO 129 HB3 -0.32 -0.08 0.04 -0.04 2.02 1.62 1xwiA1 PRO 129 HG2 -0.35 0.07 0.01 -0.04 2.03 1.71 1xwiA1 PRO 129 HG3 -0.31 -0.05 -0.02 -0.04 2.03 1.61 1xwiA1 PRO 129 HD2 -0.08 0.36 -0.00 -0.04 3.68 3.92 1xwiA1 PRO 129 HD3 -0.03 0.12 -0.26 -0.04 3.65 3.45 1xwiA1 ASN 130 H -0.12 0.06 0.09 -0.55 8.53 8.02 1xwiA1 ASN 130 HA -0.14 0.41 0.79 -0.75 4.76 5.07 1xwiA1 ASN 130 HB2 -0.08 0.11 0.01 -0.04 2.88 2.89 1xwiA1 ASN 130 HB3 -0.07 -0.07 0.16 -0.04 2.79 2.76 1xwiA1 ASN 130 HD21 -0.06 -0.03 0.03 -0.04 7.03 6.94 1xwiA1 ASN 130 HD22 -0.05 -0.04 0.06 -0.04 7.74 7.67 1xwiA1 VAL 131 H -0.24 0.10 -0.26 -0.55 8.24 7.30 1xwiA1 VAL 131 HA -0.16 0.05 0.54 -0.75 4.13 3.80 1xwiA1 VAL 131 HB -0.44 0.01 -0.20 -0.04 2.12 1.45 1xwiA1 VAL 131 HG13 -0.65 0.03 -0.25 -0.04 0.97 0.05 1xwiA1 VAL 131 HG23 -0.27 -0.02 -0.05 -0.04 0.95 0.56 1xwiA1 LYS 132 H -0.13 0.10 0.13 -0.55 8.42 7.97 1xwiA1 LYS 132 HA -0.29 0.23 0.57 -0.75 4.32 4.08 1xwiA1 LYS 132 HB2 -0.06 -0.02 0.07 -0.04 1.87 1.83 1xwiA1 LYS 132 HB3 -0.03 -0.14 -0.01 -0.04 1.79 1.57 1xwiA1 LYS 132 HG2 -0.11 0.12 -0.12 -0.04 1.46 1.30 1xwiA1 LYS 132 HG3 -0.05 0.01 -0.01 -0.04 1.46 1.37 1xwiA1 LYS 132 HD2 -0.03 -0.06 0.00 -0.04 1.69 1.56 1xwiA1 LYS 132 HD3 -0.14 -0.00 0.01 -0.04 1.68 1.51 1xwiA1 LYS 132 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.88 1xwiA1 LYS 132 HE3 -0.10 0.09 -0.08 -0.04 2.99 2.86 1xwiA1 TRP 133 H -0.26 0.21 0.11 -0.55 7.97 7.49 1xwiA1 TRP 133 HA -0.07 0.09 0.29 -0.75 4.62 4.18 1xwiA1 TRP 133 HB2 -0.03 -0.06 0.10 -0.04 3.23 3.20 1xwiA1 TRP 133 HB3 -0.03 0.02 -0.02 -0.04 3.23 3.15 1xwiA1 TRP 133 HD1 -0.02 -0.01 0.03 -0.04 7.22 7.17 1xwiA1 TRP 133 HE1 -0.02 0.05 0.00 -0.04 10.20 10.19 1xwiA1 TRP 133 HE3 -0.06 -0.02 -0.02 -0.04 7.59 7.45 1xwiA1 TRP 133 HZ2 -0.02 0.03 -0.08 -0.04 7.44 7.33 1xwiA1 TRP 133 HZ3 -0.05 -0.01 -0.10 -0.04 7.13 6.93 1xwiA1 TRP 133 HH2 -0.02 -0.01 -0.13 -0.04 7.19 6.98 1xwiA1 SER 134 H 0.15 0.06 -0.27 -0.55 8.46 7.85 1xwiA1 SER 134 HA 0.10 0.16 0.32 -0.75 4.49 4.31 1xwiA1 SER 134 HB2 0.05 0.01 0.09 -0.04 3.95 4.05 1xwiA1 SER 134 HB3 0.09 -0.02 0.04 -0.04 3.93 4.00 1xwiA1 ASP 135 H 0.03 0.46 -0.50 -0.55 8.40 7.84 1xwiA1 ASP 135 HA 0.04 0.12 0.75 -0.75 4.63 4.79 1xwiA1 ASP 135 HB2 0.01 0.06 -0.01 -0.04 2.71 2.73 1xwiA1 ASP 135 HB3 0.10 -0.03 0.17 -0.04 2.70 2.90 1xwiA1 VAL 136 H 0.09 0.43 -0.49 -0.55 8.24 7.72 1xwiA1 VAL 136 HA 0.20 0.04 0.75 -0.75 4.13 4.36 1xwiA1 VAL 136 HB 0.13 0.18 0.13 -0.04 2.12 2.53 1xwiA1 VAL 136 HG13 0.10 -0.01 -0.18 -0.04 0.97 0.84 1xwiA1 VAL 136 HG23 -0.04 -0.01 -0.25 -0.04 0.95 0.61 1xwiA1 ALA 137 H 0.06 0.10 -0.03 -0.55 8.40 7.98 1xwiA1 ALA 137 HA 0.03 0.06 0.31 -0.75 4.34 3.99 1xwiA1 ALA 137 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 1xwiA1 GLY 138 H 0.03 0.10 0.19 -0.55 8.43 8.21 1xwiA1 GLY 138 HA2 0.02 -0.05 0.37 -0.51 4.01 3.84 1xwiA1 GLY 138 HA3 0.02 -0.03 0.43 -0.51 4.01 3.92 1xwiA1 LEU 139 H -0.00 0.07 0.19 -0.55 8.37 8.09 1xwiA1 LEU 139 HA -0.03 -0.01 0.36 -0.75 4.35 3.92 1xwiA1 LEU 139 HB2 0.01 0.32 0.06 -0.04 1.64 1.99 1xwiA1 LEU 139 HB3 -0.02 -0.12 0.19 -0.04 1.64 1.64 1xwiA1 LEU 139 HG -0.00 0.04 -0.18 -0.04 1.64 1.45 1xwiA1 LEU 139 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 1xwiA1 LEU 139 HD23 -0.06 0.01 0.03 -0.04 0.89 0.83 1xwiA1 GLU 140 H -0.02 0.04 -0.15 -0.55 8.60 7.92 1xwiA1 GLU 140 HA -0.08 0.17 0.34 -0.75 4.29 3.97 1xwiA1 GLU 140 HB2 -0.05 0.07 0.01 -0.04 2.09 2.08 1xwiA1 GLU 140 HB3 -0.04 0.07 0.06 -0.04 1.99 2.04 1xwiA1 GLU 140 HG2 -0.03 -0.08 0.09 -0.04 2.34 2.28 1xwiA1 GLU 140 HG3 -0.02 0.08 0.03 -0.04 2.34 2.38 1xwiA1 GLY 141 H -0.04 0.03 -0.24 -0.55 8.43 7.64 1xwiA1 GLY 141 HA2 -0.05 0.13 0.28 -0.51 4.01 3.85 1xwiA1 GLY 141 HA3 -0.03 0.08 0.28 -0.51 4.01 3.83 1xwiA1 ALA 142 H -0.06 0.02 -0.16 -0.55 8.40 7.66 1xwiA1 ALA 142 HA -0.05 0.10 0.48 -0.75 4.34 4.11 1xwiA1 ALA 142 HB3 -0.05 0.06 0.07 -0.04 1.41 1.45 1xwiA1 LYS 143 H -0.13 0.63 -0.09 -0.55 8.42 8.28 1xwiA1 LYS 143 HA -0.37 0.06 0.55 -0.75 4.32 3.81 1xwiA1 LYS 143 HB2 -0.29 0.07 0.08 -0.04 1.87 1.68 1xwiA1 LYS 143 HB3 -0.82 -0.04 -0.03 -0.04 1.79 0.87 1xwiA1 LYS 143 HG2 -0.06 -0.04 0.01 -0.04 1.46 1.33 1xwiA1 LYS 143 HG3 -0.07 0.11 0.03 -0.04 1.46 1.49 1xwiA1 LYS 143 HD2 -0.13 -0.09 -0.10 -0.04 1.69 1.33 1xwiA1 LYS 143 HD3 0.05 -0.08 -0.04 -0.04 1.68 1.57 1xwiA1 LYS 143 HE2 0.11 -0.07 -0.03 -0.04 2.99 2.96 1xwiA1 LYS 143 HE3 0.01 0.03 -0.19 -0.04 2.99 2.79 1xwiA1 GLU 144 H -0.19 0.41 -0.26 -0.55 8.60 8.03 1xwiA1 GLU 144 HA -0.22 0.03 0.48 -0.75 4.29 3.83 1xwiA1 GLU 144 HB2 -0.11 0.13 0.22 -0.04 2.09 2.29 1xwiA1 GLU 144 HB3 -0.08 0.03 -0.02 -0.04 1.99 1.87 1xwiA1 GLU 144 HG2 -0.10 -0.02 0.06 -0.04 2.34 2.24 1xwiA1 GLU 144 HG3 -0.12 -0.01 0.04 -0.04 2.34 2.22 1xwiA1 ALA 145 H -0.10 0.37 -0.15 -0.55 8.40 7.97 1xwiA1 ALA 145 HA -0.07 0.05 0.37 -0.75 4.34 3.93 1xwiA1 ALA 145 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 1xwiA1 LEU 146 H -0.10 0.54 -0.21 -0.55 8.37 8.04 1xwiA1 LEU 146 HA 0.01 0.06 0.44 -0.75 4.35 4.10 1xwiA1 LEU 146 HB2 -0.02 0.06 0.14 -0.04 1.64 1.78 1xwiA1 LEU 146 HB3 0.23 -0.02 -0.03 -0.04 1.64 1.78 1xwiA1 LEU 146 HG 0.02 0.05 -0.01 -0.04 1.64 1.67 1xwiA1 LEU 146 HD13 0.15 -0.02 -0.14 -0.04 0.93 0.88 1xwiA1 LEU 146 HD23 0.10 -0.00 -0.09 -0.04 0.89 0.85 1xwiA1 LYS 147 H -0.21 0.65 -0.09 -0.55 8.42 8.22 1xwiA1 LYS 147 HA 0.11 -0.01 0.42 -0.75 4.32 4.09 1xwiA1 LYS 147 HB2 -0.17 0.15 0.20 -0.04 1.87 2.01 1xwiA1 LYS 147 HB3 -0.05 -0.04 0.02 -0.04 1.79 1.69 1xwiA1 LYS 147 HG2 -0.08 -0.04 0.05 -0.04 1.46 1.35 1xwiA1 LYS 147 HG3 -0.80 0.14 0.09 -0.04 1.46 0.84 1xwiA1 LYS 147 HD2 -0.37 -0.01 -0.05 -0.04 1.69 1.22 1xwiA1 LYS 147 HD3 -0.19 -0.02 -0.01 -0.04 1.68 1.42 1xwiA1 LYS 147 HE2 -0.83 -0.01 -0.02 -0.04 2.99 2.10 1xwiA1 LYS 147 HE3 -1.67 -0.01 -0.07 -0.04 2.99 1.21 1xwiA1 GLU 148 H -0.05 0.43 -0.36 -0.55 8.60 8.08 1xwiA1 GLU 148 HA 0.07 -0.00 0.46 -0.75 4.29 4.06 1xwiA1 GLU 148 HB2 -0.05 0.13 0.14 -0.04 2.09 2.26 1xwiA1 GLU 148 HB3 -0.03 -0.00 -0.03 -0.04 1.99 1.89 1xwiA1 GLU 148 HG2 0.05 -0.03 0.02 -0.04 2.34 2.34 1xwiA1 GLU 148 HG3 -0.00 -0.03 0.00 -0.04 2.34 2.27 1xwiA1 ALA 149 H -0.06 0.38 -0.07 -0.55 8.40 8.11 1xwiA1 ALA 149 HA -0.43 0.08 0.61 -0.75 4.34 3.85 1xwiA1 ALA 149 HB3 -0.16 -0.02 0.07 -0.04 1.41 1.25 1xwiA1 VAL 150 H 0.08 0.30 -0.25 -0.55 8.24 7.82 1xwiA1 VAL 150 HA 0.13 0.23 0.88 -0.75 4.13 4.61 1xwiA1 VAL 150 HB 0.15 0.10 0.06 -0.04 2.12 2.39 1xwiA1 VAL 150 HG13 0.11 -0.01 -0.17 -0.04 0.97 0.86 1xwiA1 VAL 150 HG23 0.12 -0.02 -0.20 -0.04 0.95 0.80 1xwiA1 ILE 151 H 0.13 0.26 0.22 -0.55 8.25 8.30 1xwiA1 ILE 151 HA 0.08 0.10 0.45 -0.75 4.18 4.07 1xwiA1 ILE 151 HB 0.12 0.09 0.21 -0.04 1.89 2.27 1xwiA1 ILE 151 HG12 0.28 -0.03 0.07 -0.04 1.49 1.76 1xwiA1 ILE 151 HG13 0.36 -0.05 0.00 -0.04 1.21 1.48 1xwiA1 ILE 151 HG23 0.08 -0.01 -0.01 -0.04 0.93 0.96 1xwiA1 ILE 151 HD13 0.14 0.04 -0.26 -0.04 0.88 0.76 1xwiA1 LEU 152 H 0.13 0.44 0.04 -0.55 8.37 8.43 1xwiA1 LEU 152 HA 0.14 -0.03 0.30 -0.75 4.35 4.01 1xwiA1 LEU 152 HB2 0.19 -0.05 0.10 -0.04 1.64 1.84 1xwiA1 LEU 152 HB3 0.28 0.22 0.10 -0.04 1.64 2.20 1xwiA1 LEU 152 HG 0.52 -0.07 0.01 -0.04 1.64 2.06 1xwiA1 LEU 152 HD13 0.21 -0.02 -0.01 -0.04 0.93 1.08 1xwiA1 LEU 152 HD23 0.45 0.02 -0.19 -0.04 0.89 1.13 1xwiA1 PRO 153 HA 0.22 0.05 0.19 -0.51 4.44 4.39 1xwiA1 PRO 153 HB2 -0.15 0.08 -0.11 -0.04 2.28 2.07 1xwiA1 PRO 153 HB3 -0.86 -0.01 0.01 -0.04 2.02 1.12 1xwiA1 PRO 153 HG2 0.13 0.22 -0.04 -0.04 2.03 2.30 1xwiA1 PRO 153 HG3 0.01 0.01 -0.04 -0.04 2.03 1.96 1xwiA1 PRO 153 HD2 0.12 0.16 -0.84 -0.04 3.68 3.08 1xwiA1 PRO 153 HD3 0.24 0.16 -0.21 -0.04 3.65 3.80 1xwiA1 ILE 154 H 0.04 0.29 -0.51 -0.55 8.25 7.52 1xwiA1 ILE 154 HA 0.01 0.04 0.49 -0.75 4.18 3.97 1xwiA1 ILE 154 HB 0.02 0.08 0.20 -0.04 1.89 2.14 1xwiA1 ILE 154 HG12 0.01 -0.05 -0.00 -0.04 1.49 1.41 1xwiA1 ILE 154 HG13 0.02 0.04 0.01 -0.04 1.21 1.24 1xwiA1 ILE 154 HG23 -0.00 -0.02 -0.13 -0.04 0.93 0.73 1xwiA1 ILE 154 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.79 1xwiA1 LYS 155 H -0.06 0.66 0.04 -0.55 8.42 8.51 1xwiA1 LYS 155 HA -0.18 0.01 0.39 -0.75 4.32 3.78 1xwiA1 LYS 155 HB2 -0.23 0.02 0.10 -0.04 1.87 1.72 1xwiA1 LYS 155 HB3 -0.80 0.01 0.06 -0.04 1.79 1.02 1xwiA1 LYS 155 HG2 -0.73 -0.01 0.03 -0.04 1.46 0.70 1xwiA1 LYS 155 HG3 -0.27 -0.02 0.07 -0.04 1.46 1.20 1xwiA1 LYS 155 HD2 -0.23 -0.02 -0.02 -0.04 1.69 1.38 1xwiA1 LYS 155 HD3 -0.93 -0.02 -0.05 -0.04 1.68 0.65 1xwiA1 LYS 155 HE2 -0.10 -0.02 -0.00 -0.04 2.99 2.83 1xwiA1 LYS 155 HE3 -0.10 0.01 0.01 -0.04 2.99 2.87 1xwiA1 PHE 156 H 0.05 0.56 -0.28 -0.55 8.34 8.12 1xwiA1 PHE 156 HA 0.15 0.14 0.88 -0.75 4.62 5.04 1xwiA1 PHE 156 HB2 0.08 0.08 0.13 -0.04 3.15 3.40 1xwiA1 PHE 156 HB3 -0.07 -0.14 0.12 -0.04 3.06 2.93 1xwiA1 PHE 156 HD2 0.14 0.04 -0.00 -0.04 7.28 7.42 1xwiA1 PHE 156 HE2 0.08 -0.03 -0.03 -0.04 7.38 7.36 1xwiA1 PHE 156 HZ 0.07 -0.04 -0.04 -0.04 7.32 7.27 1xwiA1 PRO 157 HA 0.20 0.17 0.41 -0.51 4.44 4.71 1xwiA1 PRO 157 HB2 0.10 -0.06 -0.01 -0.04 2.28 2.27 1xwiA1 PRO 157 HB3 0.08 0.11 0.15 -0.04 2.02 2.31 1xwiA1 PRO 157 HG2 0.14 -0.11 0.03 -0.04 2.03 2.05 1xwiA1 PRO 157 HG3 0.08 0.06 0.06 -0.04 2.03 2.18 1xwiA1 PRO 157 HD2 0.15 0.10 -0.09 -0.04 3.68 3.80 1xwiA1 PRO 157 HD3 0.07 0.60 -0.20 -0.04 3.65 4.09 1xwiA1 HIS 158 H 0.29 0.10 -0.42 -0.55 8.41 7.84 1xwiA1 HIS 158 HA 0.06 0.09 0.39 -0.75 4.63 4.42 1xwiA1 HIS 158 HB2 0.03 -0.02 0.07 -0.04 3.26 3.30 1xwiA1 HIS 158 HB3 0.07 0.00 0.04 -0.04 3.20 3.27 1xwiA1 HIS 158 HD2 -0.01 -0.03 -0.19 -0.04 6.97 6.70 1xwiA1 HIS 158 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.66 1xwiA1 LEU 159 H -0.27 0.56 -0.30 -0.55 8.37 7.82 1xwiA1 LEU 159 HA -0.37 0.01 0.50 -0.75 4.35 3.73 1xwiA1 LEU 159 HB2 -0.20 0.17 -0.00 -0.04 1.64 1.57 1xwiA1 LEU 159 HB3 -0.55 -0.05 0.04 -0.04 1.64 1.04 1xwiA1 LEU 159 HG -0.45 0.00 0.04 -0.04 1.64 1.19 1xwiA1 LEU 159 HD13 -0.08 -0.00 -0.03 -0.04 0.93 0.78 1xwiA1 LEU 159 HD23 -0.33 -0.02 -0.02 -0.04 0.89 0.48 1xwiA1 PHE 160 H 0.08 0.41 -0.57 -0.55 8.34 7.72 1xwiA1 PHE 160 HA -0.10 0.12 0.76 -0.75 4.62 4.65 1xwiA1 PHE 160 HB2 -0.07 0.10 0.10 -0.04 3.15 3.25 1xwiA1 PHE 160 HB3 -0.15 -0.05 -0.03 -0.04 3.06 2.79 1xwiA1 PHE 160 HD2 -0.19 0.05 -0.24 -0.04 7.28 6.86 1xwiA1 PHE 160 HE2 -0.24 -0.01 -0.16 -0.04 7.38 6.93 1xwiA1 PHE 160 HZ 0.36 -0.01 -0.08 -0.04 7.32 7.54 1xwiA1 THR 161 H -0.03 0.11 -0.16 -0.55 8.28 7.65 1xwiA1 THR 161 HA 0.03 0.25 0.84 -0.75 4.39 4.75 1xwiA1 THR 161 HB 0.02 -0.13 0.16 -0.04 4.32 4.33 1xwiA1 THR 161 HG23 0.06 0.02 -0.13 -0.04 1.22 1.13 1xwiA1 GLY 162 H 0.00 0.07 0.14 -0.55 8.43 8.09 1xwiA1 GLY 162 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.86 1xwiA1 GLY 162 HA3 -0.01 -0.08 0.39 -0.51 4.01 3.80 1xwiA1 LYS 163 H -0.02 -0.00 0.22 -0.55 8.42 8.07 1xwiA1 LYS 163 HA -0.02 0.10 0.56 -0.75 4.32 4.21 1xwiA1 LYS 163 HB2 -0.02 -0.02 0.13 -0.04 1.87 1.91 1xwiA1 LYS 163 HB3 -0.02 0.01 0.11 -0.04 1.79 1.85 1xwiA1 LYS 163 HG2 -0.01 0.03 0.02 -0.04 1.46 1.47 1xwiA1 LYS 163 HG3 -0.01 -0.07 0.09 -0.04 1.46 1.43 1xwiA1 LYS 163 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 1xwiA1 LYS 163 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.66 1xwiA1 LYS 163 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1xwiA1 LYS 163 HE3 -0.01 0.05 0.04 -0.04 2.99 3.03 1xwiA1 ARG 164 H -0.04 0.25 -0.01 -0.55 8.46 8.11 1xwiA1 ARG 164 HA -0.05 0.09 0.84 -0.75 4.34 4.46 1xwiA1 ARG 164 HB2 -0.11 0.02 0.13 -0.04 1.90 1.90 1xwiA1 ARG 164 HB3 -0.07 0.01 0.04 -0.04 1.80 1.74 1xwiA1 ARG 164 HG2 -0.09 0.00 0.06 -0.04 1.67 1.59 1xwiA1 ARG 164 HG3 -0.08 -0.12 -0.03 -0.04 1.67 1.40 1xwiA1 ARG 164 HD2 -0.38 0.36 0.16 -0.04 3.22 3.32 1xwiA1 ARG 164 HD3 -0.20 -0.08 0.04 -0.04 3.22 2.94 1xwiA1 THR 165 H -0.10 0.24 0.17 -0.55 8.28 8.03 1xwiA1 THR 165 HA -0.03 0.24 0.30 -0.75 4.39 4.14 1xwiA1 THR 165 HB -0.16 0.08 0.04 -0.04 4.32 4.25 1xwiA1 THR 165 HG23 -0.05 0.03 0.05 -0.04 1.22 1.22 1xwiA1 PRO 166 HA -1.20 0.05 0.46 -0.51 4.44 3.25 1xwiA1 PRO 166 HB2 -0.17 0.04 -0.08 -0.04 2.28 2.03 1xwiA1 PRO 166 HB3 -0.30 0.04 0.12 -0.04 2.02 1.84 1xwiA1 PRO 166 HG2 -0.14 -0.00 0.06 -0.04 2.03 1.91 1xwiA1 PRO 166 HG3 -0.31 0.06 0.06 -0.04 2.03 1.80 1xwiA1 PRO 166 HD2 -0.14 0.07 0.20 -0.04 3.68 3.76 1xwiA1 PRO 166 HD3 -0.10 0.29 0.19 -0.04 3.65 3.99 1xwiA1 TRP 167 H 0.25 0.24 0.17 -0.55 7.97 8.09 1xwiA1 TRP 167 HA -0.01 0.13 0.87 -0.75 4.62 4.85 1xwiA1 TRP 167 HB2 0.01 0.06 0.19 -0.04 3.23 3.45 1xwiA1 TRP 167 HB3 0.03 -0.06 0.08 -0.04 3.23 3.24 1xwiA1 TRP 167 HD1 0.05 -0.05 -0.03 -0.04 7.22 7.15 1xwiA1 TRP 167 HE1 0.08 -0.01 -0.02 -0.04 10.20 10.22 1xwiA1 TRP 167 HE3 -0.12 0.16 0.21 -0.04 7.59 7.80 1xwiA1 TRP 167 HZ2 0.17 -0.04 -0.00 -0.04 7.44 7.53 1xwiA1 TRP 167 HZ3 -0.09 0.03 0.04 -0.04 7.13 7.07 1xwiA1 TRP 167 HH2 0.38 -0.04 -0.01 -0.04 7.19 7.47 1xwiA1 ARG 168 H 0.04 0.21 0.16 -0.55 8.46 8.32 1xwiA1 ARG 168 HA 0.04 0.15 0.56 -0.75 4.34 4.33 1xwiA1 ARG 168 HB2 -0.03 0.00 0.18 -0.04 1.90 2.01 1xwiA1 ARG 168 HB3 -0.03 -0.01 0.06 -0.04 1.80 1.78 1xwiA1 ARG 168 HG2 -0.04 -0.02 0.01 -0.04 1.67 1.57 1xwiA1 ARG 168 HG3 -0.05 0.10 0.06 -0.04 1.67 1.74 1xwiA1 ARG 168 HD2 -0.01 -0.01 0.06 -0.04 3.22 3.21 1xwiA1 ARG 168 HD3 -0.00 0.11 0.16 -0.04 3.22 3.45 1xwiA1 GLY 169 H 0.10 0.04 -0.01 -0.55 8.43 8.01 1xwiA1 GLY 169 HA2 0.05 0.26 1.07 -0.51 4.01 4.88 1xwiA1 GLY 169 HA3 -0.30 0.14 0.38 -0.51 4.01 3.72 1xwiA1 ILE 170 H 0.39 0.87 0.45 -0.55 8.25 9.41 1xwiA1 ILE 170 HA 0.28 0.24 1.08 -0.75 4.18 5.03 1xwiA1 ILE 170 HB 0.21 -0.01 0.14 -0.04 1.89 2.19 1xwiA1 ILE 170 HG12 0.09 -0.04 -0.05 -0.04 1.49 1.45 1xwiA1 ILE 170 HG13 0.20 -0.00 -0.61 -0.04 1.21 0.75 1xwiA1 ILE 170 HG23 0.13 -0.04 -0.22 -0.04 0.93 0.76 1xwiA1 ILE 170 HD13 0.14 0.02 -0.14 -0.04 0.88 0.85 1xwiA1 LEU 171 H 0.23 0.74 0.30 -0.55 8.37 9.09 1xwiA1 LEU 171 HA -0.19 0.15 0.91 -0.75 4.35 4.46 1xwiA1 LEU 171 HB2 -0.25 0.04 0.01 -0.04 1.64 1.40 1xwiA1 LEU 171 HB3 0.07 0.01 0.18 -0.04 1.64 1.86 1xwiA1 LEU 171 HG -0.01 -0.06 -0.42 -0.04 1.64 1.11 1xwiA1 LEU 171 HD13 -0.46 0.02 -0.21 -0.04 0.93 0.24 1xwiA1 LEU 171 HD23 -0.24 -0.00 -0.13 -0.04 0.89 0.48 1xwiA1 LEU 172 H 0.04 0.69 0.31 -0.55 8.37 8.86 1xwiA1 LEU 172 HA 0.09 0.26 0.89 -0.75 4.35 4.84 1xwiA1 LEU 172 HB2 0.12 -0.13 0.14 -0.04 1.64 1.73 1xwiA1 LEU 172 HB3 0.06 -0.05 -0.00 -0.04 1.64 1.61 1xwiA1 LEU 172 HG 0.16 0.09 -0.10 -0.04 1.64 1.74 1xwiA1 LEU 172 HD13 0.19 -0.02 -0.13 -0.04 0.93 0.92 1xwiA1 LEU 172 HD23 0.09 0.02 -0.15 -0.04 0.89 0.81 1xwiA1 PHE 173 H -0.02 0.68 0.25 -0.55 8.34 8.70 1xwiA1 PHE 173 HA -0.11 0.27 1.07 -0.75 4.62 5.09 1xwiA1 PHE 173 HB2 -0.19 -0.04 0.01 -0.04 3.15 2.88 1xwiA1 PHE 173 HB3 -0.16 -0.03 -0.30 -0.04 3.06 2.53 1xwiA1 PHE 173 HD2 0.06 0.03 -0.25 -0.04 7.28 7.07 1xwiA1 PHE 173 HE2 0.26 0.07 -0.38 -0.04 7.38 7.29 1xwiA1 PHE 173 HZ 0.27 0.03 -0.12 -0.04 7.32 7.47 1xwiA1 GLY 174 H 0.04 0.41 0.34 -0.55 8.43 8.67 1xwiA1 GLY 174 HA2 0.16 0.00 0.34 -0.51 4.01 4.00 1xwiA1 GLY 174 HA3 -0.40 0.26 0.65 -0.51 4.01 4.01 1xwiA1 PRO 175 HA 0.06 0.11 0.51 -0.51 4.44 4.62 1xwiA1 PRO 175 HB2 0.03 0.05 0.05 -0.04 2.28 2.37 1xwiA1 PRO 175 HB3 0.09 -0.01 0.12 -0.04 2.02 2.17 1xwiA1 PRO 175 HG2 -0.03 0.05 0.04 -0.04 2.03 2.05 1xwiA1 PRO 175 HG3 0.06 -0.05 0.11 -0.04 2.03 2.11 1xwiA1 PRO 175 HD2 -0.22 0.37 0.29 -0.04 3.68 4.09 1xwiA1 PRO 175 HD3 0.22 0.10 0.19 -0.04 3.65 4.11 1xwiA1 PRO 176 HA -0.02 -0.01 0.38 -0.51 4.44 4.28 1xwiA1 PRO 176 HB2 -0.01 0.01 0.05 -0.04 2.28 2.29 1xwiA1 PRO 176 HB3 -0.01 0.02 0.15 -0.04 2.02 2.13 1xwiA1 PRO 176 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 1xwiA1 PRO 176 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 1xwiA1 PRO 176 HD2 0.03 0.08 0.23 -0.04 3.68 3.99 1xwiA1 PRO 176 HD3 0.03 0.18 0.24 -0.04 3.65 4.06 1xwiA1 GLY 177 H -0.01 0.10 0.19 -0.55 8.43 8.16 1xwiA1 GLY 177 HA2 -0.01 0.05 0.38 -0.51 4.01 3.92 1xwiA1 GLY 177 HA3 -0.01 0.07 0.30 -0.51 4.01 3.86 1xwiA1 THR 178 H -0.02 0.19 -0.24 -0.55 8.28 7.67 1xwiA1 THR 178 HA -0.01 0.09 0.85 -0.75 4.39 4.57 1xwiA1 THR 178 HB -0.04 0.07 -0.01 -0.04 4.32 4.30 1xwiA1 THR 178 HG23 -0.05 0.07 -0.22 -0.04 1.22 0.97 1xwiA1 GLY 179 H 0.01 -0.06 -0.17 -0.55 8.43 7.66 1xwiA1 GLY 179 HA2 0.03 -0.03 0.27 -0.51 4.01 3.77 1xwiA1 GLY 179 HA3 0.03 0.19 0.32 -0.51 4.01 4.05 1xwiA1 LYS 180 H 0.05 0.03 -0.07 -0.55 8.42 7.88 1xwiA1 LYS 180 HA 0.03 0.20 0.22 -0.75 4.32 4.01 1xwiA1 LYS 180 HB2 0.12 -0.13 0.04 -0.04 1.87 1.85 1xwiA1 LYS 180 HB3 0.21 0.09 -0.12 -0.04 1.79 1.93 1xwiA1 LYS 180 HG2 0.03 0.09 -0.13 -0.04 1.46 1.42 1xwiA1 LYS 180 HG3 -0.01 -0.00 -0.18 -0.04 1.46 1.23 1xwiA1 LYS 180 HD2 0.03 -0.05 -0.11 -0.04 1.69 1.52 1xwiA1 LYS 180 HD3 -0.04 0.11 -0.34 -0.04 1.68 1.37 1xwiA1 LYS 180 HE2 -0.02 -0.08 -0.18 -0.04 2.99 2.67 1xwiA1 LYS 180 HE3 0.01 -0.16 -0.13 -0.04 2.99 2.66 1xwiA1 SER 181 H 0.09 0.00 -0.17 -0.55 8.46 7.84 1xwiA1 SER 181 HA -0.82 0.13 0.29 -0.75 4.49 3.34 1xwiA1 SER 181 HB2 0.12 0.04 0.01 -0.04 3.95 4.08 1xwiA1 SER 181 HB3 0.06 -0.10 0.03 -0.04 3.93 3.88 1xwiA1 TYR 182 H 0.07 0.02 -0.41 -0.55 8.29 7.42 1xwiA1 TYR 182 HA -0.21 0.05 0.23 -0.75 4.56 3.88 1xwiA1 TYR 182 HB2 -0.08 -0.11 0.05 -0.04 3.06 2.88 1xwiA1 TYR 182 HB3 -0.07 0.17 0.09 -0.04 2.98 3.12 1xwiA1 TYR 182 HD2 -0.10 -0.03 -0.06 -0.04 7.15 6.92 1xwiA1 TYR 182 HE2 -0.09 0.23 0.02 -0.04 6.85 6.98 1xwiA1 LEU 183 H 0.01 0.39 -0.16 -0.55 8.37 8.07 1xwiA1 LEU 183 HA -0.11 0.04 0.46 -0.75 4.35 3.99 1xwiA1 LEU 183 HB2 0.03 0.02 0.04 -0.04 1.64 1.68 1xwiA1 LEU 183 HB3 -0.00 0.14 0.10 -0.04 1.64 1.84 1xwiA1 LEU 183 HG 0.07 0.02 -0.35 -0.04 1.64 1.34 1xwiA1 LEU 183 HD13 0.19 -0.01 -0.05 -0.04 0.93 1.02 1xwiA1 LEU 183 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.76 1xwiA1 ALA 184 H -0.20 0.49 -0.21 -0.55 8.40 7.93 1xwiA1 ALA 184 HA -0.03 0.01 0.30 -0.75 4.34 3.87 1xwiA1 ALA 184 HB3 -0.28 0.01 0.03 -0.04 1.41 1.13 1xwiA1 LYS 185 H -0.52 0.52 -0.17 -0.55 8.42 7.70 1xwiA1 LYS 185 HA -0.70 0.04 0.38 -0.75 4.32 3.28 1xwiA1 LYS 185 HB2 -0.61 0.19 0.11 -0.04 1.87 1.52 1xwiA1 LYS 185 HB3 -0.54 -0.09 -0.04 -0.04 1.79 1.08 1xwiA1 LYS 185 HG2 -1.04 0.01 -0.03 -0.04 1.46 0.36 1xwiA1 LYS 185 HG3 -1.32 -0.00 -0.06 -0.04 1.46 0.04 1xwiA1 LYS 185 HD2 -0.27 -0.04 -0.11 -0.04 1.69 1.24 1xwiA1 LYS 185 HD3 -0.30 -0.03 -0.04 -0.04 1.68 1.27 1xwiA1 LYS 185 HE2 -0.10 -0.01 -0.07 -0.04 2.99 2.76 1xwiA1 LYS 185 HE3 -0.29 0.03 -0.08 -0.04 2.99 2.60 1xwiA1 ALA 186 H -0.45 0.38 -0.25 -0.55 8.40 7.53 1xwiA1 ALA 186 HA -0.52 0.28 0.39 -0.75 4.34 3.74 1xwiA1 ALA 186 HB3 -0.43 -0.00 -0.08 -0.04 1.41 0.86 1xwiA1 VAL 187 H -0.24 0.44 -0.26 -0.55 8.24 7.63 1xwiA1 VAL 187 HA -0.32 -0.05 0.29 -0.75 4.13 3.30 1xwiA1 VAL 187 HB 0.02 0.17 0.10 -0.04 2.12 2.37 1xwiA1 VAL 187 HG13 0.11 -0.01 -0.19 -0.04 0.97 0.84 1xwiA1 VAL 187 HG23 0.20 0.01 -0.06 -0.04 0.95 1.06 1xwiA1 ALA 188 H -0.10 0.60 -0.05 -0.55 8.40 8.30 1xwiA1 ALA 188 HA 0.01 0.02 0.30 -0.75 4.34 3.92 1xwiA1 ALA 188 HB3 0.04 0.05 -0.03 -0.04 1.41 1.44 1xwiA1 THR 189 H -0.29 0.54 -0.34 -0.55 8.28 7.64 1xwiA1 THR 189 HA -0.16 0.09 0.22 -0.75 4.39 3.79 1xwiA1 THR 189 HB -0.39 0.16 0.09 -0.04 4.32 4.14 1xwiA1 THR 189 HG23 -0.19 -0.03 -0.22 -0.04 1.22 0.73 1xwiA1 GLU 190 H -0.40 0.48 -0.17 -0.55 8.60 7.96 1xwiA1 GLU 190 HA -0.18 0.03 0.53 -0.75 4.29 3.91 1xwiA1 GLU 190 HB2 -0.31 0.06 0.03 -0.04 2.09 1.82 1xwiA1 GLU 190 HB3 -0.09 -0.09 0.10 -0.04 1.99 1.87 1xwiA1 GLU 190 HG2 -0.85 0.20 0.08 -0.04 2.34 1.73 1xwiA1 GLU 190 HG3 -2.45 -0.08 -0.00 -0.04 2.34 -0.24 1xwiA1 ALA 191 H -0.11 0.69 -0.18 -0.55 8.40 8.25 1xwiA1 ALA 191 HA 0.01 0.04 0.66 -0.75 4.34 4.29 1xwiA1 ALA 191 HB3 0.02 -0.01 0.04 -0.04 1.41 1.41 1xwiA1 ASN 192 H -0.03 0.40 -0.52 -0.55 8.53 7.83 1xwiA1 ASN 192 HA -0.02 -0.05 0.26 -0.75 4.76 4.19 1xwiA1 ASN 192 HB2 -0.00 0.15 -0.33 -0.04 2.88 2.66 1xwiA1 ASN 192 HB3 -0.01 -0.00 0.16 -0.04 2.79 2.90 1xwiA1 ASN 192 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 1xwiA1 ASN 192 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 1xwiA1 ASN 193 H -0.06 0.29 -0.18 -0.55 8.53 8.03 1xwiA1 ASN 193 HA -0.07 0.04 0.28 -0.75 4.76 4.26 1xwiA1 ASN 193 HB2 -0.03 0.02 -0.11 -0.04 2.88 2.71 1xwiA1 ASN 193 HB3 -0.04 -0.03 0.17 -0.04 2.79 2.85 1xwiA1 ASN 193 HD21 -0.08 -0.13 0.03 -0.04 7.03 6.81 1xwiA1 ASN 193 HD22 -0.08 0.11 0.03 -0.04 7.74 7.76 1xwiA1 SER 194 H -0.02 0.35 -0.23 -0.55 8.46 8.02 1xwiA1 SER 194 HA 0.03 0.23 0.39 -0.75 4.49 4.38 1xwiA1 SER 194 HB2 0.04 -0.13 -0.03 -0.04 3.95 3.79 1xwiA1 SER 194 HB3 0.07 -0.12 -0.19 -0.04 3.93 3.65 1xwiA1 THR 195 H 0.09 0.60 0.45 -0.55 8.28 8.87 1xwiA1 THR 195 HA -0.01 0.12 0.83 -0.75 4.39 4.58 1xwiA1 THR 195 HB 0.23 0.09 0.25 -0.04 4.32 4.86 1xwiA1 THR 195 HG23 -0.38 -0.02 -0.00 -0.04 1.22 0.77 1xwiA1 PHE 196 H -0.02 0.56 0.35 -0.55 8.34 8.68 1xwiA1 PHE 196 HA 0.04 0.21 0.78 -0.75 4.62 4.90 1xwiA1 PHE 196 HB2 -0.09 0.08 -0.04 -0.04 3.15 3.05 1xwiA1 PHE 196 HB3 -0.12 -0.14 0.13 -0.04 3.06 2.89 1xwiA1 PHE 196 HD2 -0.05 0.02 -0.19 -0.04 7.28 7.02 1xwiA1 PHE 196 HE2 -0.10 -0.06 -0.24 -0.04 7.38 6.94 1xwiA1 PHE 196 HZ -0.61 -0.12 -0.12 -0.04 7.32 6.42 1xwiA1 PHE 197 H -0.11 0.74 0.48 -0.55 8.34 8.90 1xwiA1 PHE 197 HA -0.10 0.40 1.31 -0.75 4.62 5.47 1xwiA1 PHE 197 HB2 -0.19 -0.01 0.18 -0.04 3.15 3.09 1xwiA1 PHE 197 HB3 -0.12 -0.05 -0.01 -0.04 3.06 2.85 1xwiA1 PHE 197 HD2 -0.07 0.06 -0.11 -0.04 7.28 7.13 1xwiA1 PHE 197 HE2 -0.02 0.05 -0.10 -0.04 7.38 7.27 1xwiA1 PHE 197 HZ -0.01 0.08 -0.10 -0.04 7.32 7.24 1xwiA1 SER 198 H 0.04 0.56 0.39 -0.55 8.46 8.90 1xwiA1 SER 198 HA -0.01 0.22 0.87 -0.75 4.49 4.82 1xwiA1 SER 198 HB2 0.15 -0.09 0.16 -0.04 3.95 4.13 1xwiA1 SER 198 HB3 0.03 0.03 -0.05 -0.04 3.93 3.90 1xwiA1 ILE 199 H 0.02 0.36 0.36 -0.55 8.25 8.45 1xwiA1 ILE 199 HA 0.07 0.17 0.78 -0.75 4.18 4.44 1xwiA1 ILE 199 HB 0.05 0.04 -0.01 -0.04 1.89 1.93 1xwiA1 ILE 199 HG12 0.00 0.04 0.01 -0.04 1.49 1.50 1xwiA1 ILE 199 HG13 -0.01 -0.10 0.11 -0.04 1.21 1.17 1xwiA1 ILE 199 HG23 0.05 0.02 -0.17 -0.04 0.93 0.79 1xwiA1 ILE 199 HD13 0.04 0.01 -0.10 -0.04 0.88 0.78 1xwiA1 SER 200 H 0.06 0.25 0.13 -0.55 8.46 8.35 1xwiA1 SER 200 HA -0.03 0.36 1.83 -0.75 4.49 5.90 1xwiA1 SER 200 HB2 -0.03 -0.11 -0.00 -0.04 3.95 3.77 1xwiA1 SER 200 HB3 0.03 -0.03 -0.08 -0.04 3.93 3.81 1xwiA1 SER 201 H -0.09 0.26 0.09 -0.55 8.46 8.17 1xwiA1 SER 201 HA -0.06 0.08 0.13 -0.75 4.49 3.88 1xwiA1 SER 201 HB2 -0.12 0.13 0.12 -0.04 3.95 4.03 1xwiA1 SER 201 HB3 -0.11 -0.08 0.09 -0.04 3.93 3.79 1xwiA1 SER 202 H -0.13 -0.10 -0.21 -0.55 8.46 7.47 1xwiA1 SER 202 HA -0.26 -0.17 0.36 -0.75 4.49 3.67 1xwiA1 SER 202 HB2 -0.22 0.43 0.54 -0.04 3.95 4.65 1xwiA1 SER 202 HB3 -0.44 0.00 0.07 -0.04 3.93 3.53 1xwiA1 ASP 203 H -0.22 -0.01 0.04 -0.55 8.40 7.65 1xwiA1 ASP 203 HA -0.11 0.23 0.75 -0.75 4.63 4.74 1xwiA1 ASP 203 HB2 -0.11 -0.04 0.03 -0.04 2.71 2.55 1xwiA1 ASP 203 HB3 -0.10 -0.21 0.26 -0.04 2.70 2.60 1xwiA1 LEU 204 H -0.09 0.07 0.12 -0.55 8.37 7.92 1xwiA1 LEU 204 HA -0.06 0.14 0.44 -0.75 4.35 4.11 1xwiA1 LEU 204 HB2 -0.06 -0.05 0.16 -0.04 1.64 1.65 1xwiA1 LEU 204 HB3 -0.06 0.02 0.02 -0.04 1.64 1.58 1xwiA1 LEU 204 HG -0.02 0.02 0.06 -0.04 1.64 1.66 1xwiA1 LEU 204 HD13 -0.02 0.01 0.03 -0.04 0.93 0.90 1xwiA1 LEU 204 HD23 -0.02 0.00 0.01 -0.04 0.89 0.85 1xwiA1 VAL 205 H -0.27 -0.05 -0.23 -0.55 8.24 7.14 1xwiA1 VAL 205 HA -0.05 0.03 0.36 -0.75 4.13 3.72 1xwiA1 VAL 205 HB 0.12 0.10 -0.17 -0.04 2.12 2.12 1xwiA1 VAL 205 HG13 -0.17 -0.02 -0.01 -0.04 0.97 0.73 1xwiA1 VAL 205 HG23 -1.63 -0.02 -0.02 -0.04 0.95 -0.76 1xwiA1 SER 206 H 0.06 0.08 0.19 -0.55 8.46 8.24 1xwiA1 SER 206 HA 0.05 0.19 0.66 -0.75 4.49 4.64 1xwiA1 SER 206 HB2 0.06 -0.06 0.13 -0.04 3.95 4.04 1xwiA1 SER 206 HB3 0.05 -0.01 0.03 -0.04 3.93 3.96 1xwiA1 LYS 207 H 0.17 0.04 0.07 -0.55 8.42 8.15 1xwiA1 LYS 207 HA 0.13 0.00 0.47 -0.75 4.32 4.16 1xwiA1 LYS 207 HB2 0.14 -0.04 0.19 -0.04 1.87 2.12 1xwiA1 LYS 207 HB3 0.07 0.05 0.07 -0.04 1.79 1.94 1xwiA1 LYS 207 HG2 0.06 -0.01 0.06 -0.04 1.46 1.52 1xwiA1 LYS 207 HG3 0.04 0.03 0.04 -0.04 1.46 1.52 1xwiA1 LYS 207 HD2 0.04 0.02 0.03 -0.04 1.69 1.74 1xwiA1 LYS 207 HD3 0.09 0.00 -0.10 -0.04 1.68 1.62 1xwiA1 LYS 207 HE2 0.05 -0.03 -0.07 -0.04 2.99 2.90 1xwiA1 LYS 207 HE3 0.04 0.01 -0.00 -0.04 2.99 2.99 1xwiA1 TRP 208 H 0.18 0.13 0.29 -0.55 7.97 8.02 1xwiA1 TRP 208 HA 0.00 0.11 0.60 -0.75 4.62 4.58 1xwiA1 TRP 208 HB2 -0.00 -0.02 -1.29 -0.04 3.23 1.87 1xwiA1 TRP 208 HB3 -0.00 0.07 -0.13 -0.04 3.23 3.12 1xwiA1 TRP 208 HD1 0.00 0.17 0.23 -0.04 7.22 7.58 1xwiA1 TRP 208 HE1 0.00 0.04 0.02 -0.04 10.20 10.23 1xwiA1 TRP 208 HE3 0.00 0.36 -0.07 -0.04 7.59 7.85 1xwiA1 TRP 208 HZ2 0.01 0.00 0.01 -0.04 7.44 7.41 1xwiA1 TRP 208 HZ3 0.00 -0.06 0.00 -0.04 7.13 7.03 1xwiA1 TRP 208 HH2 0.00 -0.03 0.00 -0.04 7.19 7.13 1xwiA1 LEU 209 H 1.49 0.22 0.02 -0.55 8.37 9.56 1xwiA1 LEU 209 HA 0.09 0.07 1.11 -0.75 4.35 4.86 1xwiA1 LEU 209 HB2 0.72 0.02 0.13 -0.04 1.64 2.47 1xwiA1 LEU 209 HB3 0.18 0.03 0.03 -0.04 1.64 1.84 1xwiA1 LEU 209 HG -0.52 -0.10 -0.50 -0.04 1.64 0.49 1xwiA1 LEU 209 HD13 -0.23 0.01 -0.03 -0.04 0.93 0.64 1xwiA1 LEU 209 HD23 -0.07 0.00 -0.04 -0.04 0.89 0.74 1xwiA1 GLY 210 H 0.09 0.40 0.18 -0.55 8.43 8.57 1xwiA1 GLY 210 HA2 0.08 0.04 0.27 -0.51 4.01 3.89 1xwiA1 GLY 210 HA3 0.06 -0.02 0.40 -0.51 4.01 3.93 1xwiA1 GLU 211 H 0.03 0.11 0.14 -0.55 8.60 8.33 1xwiA1 GLU 211 HA 0.03 0.04 0.55 -0.75 4.29 4.16 1xwiA1 GLU 211 HB2 0.02 0.01 -0.18 -0.04 2.09 1.89 1xwiA1 GLU 211 HB3 0.02 -0.05 0.07 -0.04 1.99 1.99 1xwiA1 GLU 211 HG2 0.02 -0.05 0.11 -0.04 2.34 2.38 1xwiA1 GLU 211 HG3 0.02 0.05 0.07 -0.04 2.34 2.43 1xwiA1 SER 212 H 0.03 -0.04 0.07 -0.55 8.46 7.98 1xwiA1 SER 212 HA 0.05 0.15 -0.47 -0.75 4.49 3.48 1xwiA1 SER 212 HB2 0.06 0.80 -0.02 -0.04 3.95 4.74 1xwiA1 SER 212 HB3 0.05 -0.11 0.14 -0.04 3.93 3.96 1xwiA1 GLU 213 H 0.03 0.07 0.23 -0.55 8.60 8.38 1xwiA1 GLU 213 HA 0.05 0.14 0.40 -0.75 4.29 4.12 1xwiA1 GLU 213 HB2 0.03 0.04 0.07 -0.04 2.09 2.18 1xwiA1 GLU 213 HB3 0.02 -0.05 0.15 -0.04 1.99 2.08 1xwiA1 GLU 213 HG2 0.02 0.00 -0.28 -0.04 2.34 2.04 1xwiA1 GLU 213 HG3 0.03 0.02 -0.05 -0.04 2.34 2.30 1xwiA1 LYS 214 H 0.03 0.11 -0.03 -0.55 8.42 7.97 1xwiA1 LYS 214 HA 0.03 0.10 0.38 -0.75 4.32 4.07 1xwiA1 LYS 214 HB2 0.02 0.08 -0.08 -0.04 1.87 1.85 1xwiA1 LYS 214 HB3 0.02 0.07 0.09 -0.04 1.79 1.92 1xwiA1 LYS 214 HG2 0.02 -0.04 0.02 -0.04 1.46 1.42 1xwiA1 LYS 214 HG3 0.01 0.08 0.00 -0.04 1.46 1.52 1xwiA1 LYS 214 HD2 0.02 -0.16 0.02 -0.04 1.69 1.53 1xwiA1 LYS 214 HD3 0.01 0.06 -0.00 -0.04 1.68 1.71 1xwiA1 LYS 214 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1xwiA1 LYS 214 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 1xwiA1 LEU 215 H 0.05 0.19 -0.58 -0.55 8.37 7.48 1xwiA1 LEU 215 HA 0.05 0.10 0.50 -0.75 4.35 4.25 1xwiA1 LEU 215 HB2 0.06 0.01 0.02 -0.04 1.64 1.68 1xwiA1 LEU 215 HB3 0.07 0.07 0.00 -0.04 1.64 1.74 1xwiA1 LEU 215 HG 0.06 -0.04 -0.02 -0.04 1.64 1.59 1xwiA1 LEU 215 HD13 0.04 0.00 -0.09 -0.04 0.93 0.85 1xwiA1 LEU 215 HD23 0.08 0.04 -0.05 -0.04 0.89 0.91 1xwiA1 VAL 216 H 0.08 0.26 -0.07 -0.55 8.24 7.96 1xwiA1 VAL 216 HA 0.18 0.07 0.41 -0.75 4.13 4.03 1xwiA1 VAL 216 HB 0.11 0.13 0.17 -0.04 2.12 2.50 1xwiA1 VAL 216 HG13 0.23 -0.00 -0.20 -0.04 0.97 0.96 1xwiA1 VAL 216 HG23 0.18 0.01 0.03 -0.04 0.95 1.12 1xwiA1 LYS 217 H 0.07 0.22 -0.24 -0.55 8.42 7.91 1xwiA1 LYS 217 HA 0.05 0.07 0.29 -0.75 4.32 3.98 1xwiA1 LYS 217 HB2 0.03 -0.05 0.12 -0.04 1.87 1.93 1xwiA1 LYS 217 HB3 0.02 0.03 -0.05 -0.04 1.79 1.75 1xwiA1 LYS 217 HG2 -0.02 0.04 0.00 -0.04 1.46 1.44 1xwiA1 LYS 217 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.40 1xwiA1 LYS 217 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.62 1xwiA1 LYS 217 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 1xwiA1 LYS 217 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 1xwiA1 LYS 217 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1xwiA1 ASN 218 H 0.05 0.45 -0.27 -0.55 8.53 8.22 1xwiA1 ASN 218 HA 0.02 0.02 0.37 -0.75 4.76 4.41 1xwiA1 ASN 218 HB2 0.04 0.08 0.18 -0.04 2.88 3.13 1xwiA1 ASN 218 HB3 0.03 -0.01 -0.04 -0.04 2.79 2.73 1xwiA1 ASN 218 HD21 0.02 -0.07 -0.02 -0.04 7.03 6.91 1xwiA1 ASN 218 HD22 0.03 0.30 0.10 -0.04 7.74 8.12 1xwiA1 LEU 219 H 0.05 0.55 -0.24 -0.55 8.37 8.19 1xwiA1 LEU 219 HA -0.07 0.03 0.43 -0.75 4.35 3.98 1xwiA1 LEU 219 HB2 0.02 0.03 0.06 -0.04 1.64 1.71 1xwiA1 LEU 219 HB3 0.04 0.16 0.17 -0.04 1.64 1.97 1xwiA1 LEU 219 HG -0.34 0.02 -0.25 -0.04 1.64 1.04 1xwiA1 LEU 219 HD13 -0.06 -0.00 -0.12 -0.04 0.93 0.71 1xwiA1 LEU 219 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.71 1xwiA1 PHE 220 H 0.21 0.53 -0.09 -0.55 8.34 8.44 1xwiA1 PHE 220 HA -0.15 0.07 0.37 -0.75 4.62 4.15 1xwiA1 PHE 220 HB2 -0.08 0.07 0.09 -0.04 3.15 3.18 1xwiA1 PHE 220 HB3 -0.10 0.01 -0.04 -0.04 3.06 2.89 1xwiA1 PHE 220 HD2 -0.09 0.10 -0.02 -0.04 7.28 7.22 1xwiA1 PHE 220 HE2 -0.16 0.01 -0.11 -0.04 7.38 7.08 1xwiA1 PHE 220 HZ -0.48 -0.01 -0.11 -0.04 7.32 6.68 1xwiA1 GLN 221 H 0.03 0.35 -0.35 -0.55 8.47 7.96 1xwiA1 GLN 221 HA -0.00 0.07 0.49 -0.75 4.36 4.16 1xwiA1 GLN 221 HB2 0.00 0.07 0.14 -0.04 2.15 2.32 1xwiA1 GLN 221 HB3 -0.01 -0.03 -0.03 -0.04 2.02 1.91 1xwiA1 GLN 221 HG2 -0.00 -0.04 0.01 -0.04 2.40 2.33 1xwiA1 GLN 221 HG3 0.02 0.07 0.02 -0.04 2.39 2.45 1xwiA1 GLN 221 HE21 0.00 -0.07 -0.06 -0.04 6.97 6.80 1xwiA1 GLN 221 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.60 1xwiA1 LEU 222 H -0.10 0.54 -0.10 -0.55 8.37 8.17 1xwiA1 LEU 222 HA -0.05 -0.00 0.34 -0.75 4.35 3.89 1xwiA1 LEU 222 HB2 -0.17 0.17 0.16 -0.04 1.64 1.76 1xwiA1 LEU 222 HB3 -0.14 0.00 -0.09 -0.04 1.64 1.37 1xwiA1 LEU 222 HG 0.02 -0.06 0.03 -0.04 1.64 1.58 1xwiA1 LEU 222 HD13 0.08 0.01 -0.06 -0.04 0.93 0.91 1xwiA1 LEU 222 HD23 0.14 -0.01 -0.01 -0.04 0.89 0.97 1xwiA1 ALA 223 H -0.38 0.25 -0.50 -0.55 8.40 7.22 1xwiA1 ALA 223 HA -0.64 0.10 0.37 -0.75 4.34 3.41 1xwiA1 ALA 223 HB3 -0.41 0.02 -0.04 -0.04 1.41 0.94 1xwiA1 ARG 224 H -0.10 0.44 -0.17 -0.55 8.46 8.07 1xwiA1 ARG 224 HA -0.03 0.06 0.34 -0.75 4.34 3.95 1xwiA1 ARG 224 HB2 -0.02 0.06 0.22 -0.04 1.90 2.12 1xwiA1 ARG 224 HB3 -0.02 -0.08 0.03 -0.04 1.80 1.69 1xwiA1 ARG 224 HG2 -0.00 0.02 0.02 -0.04 1.67 1.67 1xwiA1 ARG 224 HG3 0.02 0.23 0.10 -0.04 1.67 1.98 1xwiA1 ARG 224 HD2 -0.01 -0.12 -0.00 -0.04 3.22 3.05 1xwiA1 ARG 224 HD3 -0.01 0.08 -0.02 -0.04 3.22 3.23 1xwiA1 GLU 225 H -0.05 0.39 -0.34 -0.55 8.60 8.05 1xwiA1 GLU 225 HA -0.00 0.03 0.48 -0.75 4.29 4.05 1xwiA1 GLU 225 HB2 -0.00 0.05 0.06 -0.04 2.09 2.15 1xwiA1 GLU 225 HB3 0.02 -0.06 0.05 -0.04 1.99 1.96 1xwiA1 GLU 225 HG2 0.00 -0.06 0.02 -0.04 2.34 2.26 1xwiA1 GLU 225 HG3 -0.01 -0.01 -0.06 -0.04 2.34 2.22 1xwiA1 ASN 226 H -0.01 0.38 -0.55 -0.55 8.53 7.80 1xwiA1 ASN 226 HA 0.06 0.15 0.95 -0.75 4.76 5.17 1xwiA1 ASN 226 HB2 0.28 0.05 0.13 -0.04 2.88 3.30 1xwiA1 ASN 226 HB3 0.19 -0.03 0.16 -0.04 2.79 3.06 1xwiA1 ASN 226 HD21 0.14 -0.16 -0.07 -0.04 7.03 6.90 1xwiA1 ASN 226 HD22 0.18 0.58 0.06 -0.04 7.74 8.51 1xwiA1 LYS 227 H 0.02 0.12 -0.21 -0.55 8.42 7.79 1xwiA1 LYS 227 HA 0.03 -0.01 0.41 -0.75 4.32 3.99 1xwiA1 LYS 227 HB2 0.01 -0.08 0.09 -0.04 1.87 1.85 1xwiA1 LYS 227 HB3 0.01 -0.04 0.18 -0.04 1.79 1.90 1xwiA1 LYS 227 HG2 -0.00 0.05 -0.05 -0.04 1.46 1.41 1xwiA1 LYS 227 HG3 -0.00 0.23 0.07 -0.04 1.46 1.72 1xwiA1 LYS 227 HD2 0.00 -0.12 0.07 -0.04 1.69 1.60 1xwiA1 LYS 227 HD3 0.00 0.00 0.10 -0.04 1.68 1.74 1xwiA1 LYS 227 HE2 -0.01 -0.06 0.03 -0.04 2.99 2.91 1xwiA1 LYS 227 HE3 -0.00 -0.07 0.07 -0.04 2.99 2.95 1xwiA1 PRO 228 HA 0.02 0.17 0.56 -0.51 4.44 4.69 1xwiA1 PRO 228 HB2 0.03 0.03 0.04 -0.04 2.28 2.33 1xwiA1 PRO 228 HB3 0.02 -0.07 0.14 -0.04 2.02 2.06 1xwiA1 PRO 228 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 1xwiA1 PRO 228 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1xwiA1 PRO 228 HD2 0.02 0.12 0.40 -0.04 3.68 4.18 1xwiA1 PRO 228 HD3 0.02 -0.02 0.19 -0.04 3.65 3.80 1xwiA1 SER 229 H 0.03 0.66 0.44 -0.55 8.46 9.04 1xwiA1 SER 229 HA 0.11 0.08 0.78 -0.75 4.49 4.71 1xwiA1 SER 229 HB2 0.25 -0.06 0.13 -0.04 3.95 4.22 1xwiA1 SER 229 HB3 0.22 0.35 0.03 -0.04 3.93 4.48 1xwiA1 ILE 230 H 0.15 0.76 0.38 -0.55 8.25 9.00 1xwiA1 ILE 230 HA 0.04 0.17 1.07 -0.75 4.18 4.71 1xwiA1 ILE 230 HB 0.15 -0.07 0.07 -0.04 1.89 2.00 1xwiA1 ILE 230 HG12 0.09 0.00 -0.34 -0.04 1.49 1.21 1xwiA1 ILE 230 HG13 0.14 -0.07 -0.12 -0.04 1.21 1.11 1xwiA1 ILE 230 HG23 0.13 -0.03 -0.22 -0.04 0.93 0.77 1xwiA1 ILE 230 HD13 0.08 0.01 -0.17 -0.04 0.88 0.76 1xwiA1 ILE 231 H -0.05 0.84 0.44 -0.55 8.25 8.94 1xwiA1 ILE 231 HA -0.12 0.24 1.04 -0.75 4.18 4.58 1xwiA1 ILE 231 HB -0.20 0.02 0.21 -0.04 1.89 1.88 1xwiA1 ILE 231 HG12 -0.42 -0.00 -0.08 -0.04 1.49 0.95 1xwiA1 ILE 231 HG13 -0.30 0.01 -0.18 -0.04 1.21 0.70 1xwiA1 ILE 231 HG23 -0.21 -0.04 -0.21 -0.04 0.93 0.43 1xwiA1 ILE 231 HD13 -0.98 -0.00 -0.12 -0.04 0.88 -0.27 1xwiA1 PHE 232 H -0.13 0.81 0.40 -0.55 8.34 8.88 1xwiA1 PHE 232 HA -0.03 0.43 1.13 -0.75 4.62 5.40 1xwiA1 PHE 232 HB2 -0.28 0.03 -0.09 -0.04 3.15 2.78 1xwiA1 PHE 232 HB3 -0.37 -0.02 0.08 -0.04 3.06 2.71 1xwiA1 PHE 232 HD2 0.11 0.08 -0.05 -0.04 7.28 7.37 1xwiA1 PHE 232 HE2 0.08 -0.05 -0.18 -0.04 7.38 7.19 1xwiA1 PHE 232 HZ 0.05 -0.20 -0.21 -0.04 7.32 6.93 1xwiA1 ILE 233 H -0.43 0.60 0.29 -0.55 8.25 8.16 1xwiA1 ILE 233 HA -0.25 0.18 1.18 -0.75 4.18 4.53 1xwiA1 ILE 233 HB -0.13 -0.05 0.17 -0.04 1.89 1.83 1xwiA1 ILE 233 HG12 -0.00 0.03 -0.13 -0.04 1.49 1.35 1xwiA1 ILE 233 HG13 -0.04 -0.10 -0.70 -0.04 1.21 0.33 1xwiA1 ILE 233 HG23 -0.15 0.01 -0.04 -0.04 0.93 0.71 1xwiA1 ILE 233 HD13 0.31 0.02 -0.13 -0.04 0.88 1.03 1xwiA1 ASP 234 H -0.31 0.26 0.19 -0.55 8.40 8.00 1xwiA1 ASP 234 HA -0.40 0.04 0.68 -0.75 4.63 4.19 1xwiA1 ASP 234 HB2 -0.03 0.11 0.15 -0.04 2.71 2.90 1xwiA1 ASP 234 HB3 -0.07 -0.03 -0.02 -0.04 2.70 2.54 1xwiA1 GLU 235 H -0.14 0.10 0.19 -0.55 8.60 8.20 1xwiA1 GLU 235 HA -0.15 -0.08 0.44 -0.75 4.29 3.74 1xwiA1 GLU 235 HB2 -0.10 -0.04 -0.09 -0.04 2.09 1.81 1xwiA1 GLU 235 HB3 -0.12 0.10 -0.10 -0.04 1.99 1.83 1xwiA1 GLU 235 HG2 -0.13 0.00 0.07 -0.04 2.34 2.25 1xwiA1 GLU 235 HG3 -0.13 -0.05 0.06 -0.04 2.34 2.18 1xwiA1 ILE 236 H -0.24 0.57 -0.10 -0.55 8.25 7.93 1xwiA1 ILE 236 HA -0.21 0.12 0.22 -0.75 4.18 3.56 1xwiA1 ILE 236 HB -0.27 0.10 0.07 -0.04 1.89 1.75 1xwiA1 ILE 236 HG12 -0.29 -0.04 0.08 -0.04 1.49 1.20 1xwiA1 ILE 236 HG13 -0.27 0.02 0.02 -0.04 1.21 0.94 1xwiA1 ILE 236 HG23 -0.34 0.00 -0.28 -0.04 0.93 0.27 1xwiA1 ILE 236 HD13 -0.20 0.02 -0.09 -0.04 0.88 0.56 1xwiA1 ASP 237 H -0.22 -0.05 -0.56 -0.55 8.40 7.01 1xwiA1 ASP 237 HA -0.20 0.06 0.26 -0.75 4.63 4.00 1xwiA1 ASP 237 HB2 -0.24 0.07 -0.16 -0.04 2.71 2.34 1xwiA1 ASP 237 HB3 -0.29 -0.08 -0.10 -0.04 2.70 2.19 1xwiA1 SER 238 H -0.15 0.71 -0.26 -0.55 8.46 8.21 1xwiA1 SER 238 HA -0.10 0.11 0.11 -0.75 4.49 3.86 1xwiA1 SER 238 HB2 -0.10 0.13 0.03 -0.04 3.95 3.97 1xwiA1 SER 238 HB3 -0.12 -0.19 -0.01 -0.04 3.93 3.57 1xwiA1 LEU 239 H -0.14 0.15 -0.82 -0.55 8.37 7.01 1xwiA1 LEU 239 HA -0.09 -0.30 -0.83 -0.75 4.35 2.38 1xwiA1 LEU 239 HB2 -0.18 0.08 0.19 -0.04 1.64 1.68 1xwiA1 LEU 239 HB3 -0.15 -0.11 -0.04 -0.04 1.64 1.31 1xwiA1 LEU 239 HG -0.17 -0.05 0.09 -0.04 1.64 1.47 1xwiA1 LEU 239 HD13 -0.31 -0.01 0.01 -0.04 0.93 0.58 1xwiA1 LEU 239 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.66 1xwiA1 CYS 240 H -0.11 0.16 -0.16 -0.55 8.50 7.83 1xwiA1 CYS 240 HA -0.05 -0.09 0.36 -0.75 4.58 4.04 1xwiA1 CYS 240 HB2 -0.08 -0.23 0.13 -0.04 2.97 2.74 1xwiA1 CYS 240 HB3 -0.08 0.11 -0.06 -0.04 2.97 2.90 1xwiA1 GLY 241 H -0.07 -0.03 -3.29 -0.55 8.43 4.50 1xwiA1 GLY 241 HA2 -0.04 -0.02 0.35 -0.51 4.01 3.79 1xwiA1 GLY 241 HA3 -0.03 -0.02 0.48 -0.51 4.01 3.94 1xwiA1 SER 242 H -0.03 0.57 -0.02 -0.55 8.46 8.44 1xwiA1 SER 242 HA -0.03 0.10 0.60 -0.75 4.49 4.40 1xwiA1 SER 242 HB2 -0.01 -0.06 -0.27 -0.04 3.95 3.56 1xwiA1 SER 242 HB3 -0.01 0.01 -0.30 -0.04 3.93 3.59 1xwiA1 ARG 243 H -0.01 0.20 0.05 -0.55 8.46 8.15 1xwiA1 ARG 243 HA 0.01 0.19 0.92 -0.75 4.34 4.71 1xwiA1 ARG 243 HB2 0.00 -0.02 0.03 -0.04 1.90 1.87 1xwiA1 ARG 243 HB3 0.02 0.01 0.07 -0.04 1.80 1.86 1xwiA1 ARG 243 HG2 0.04 0.01 0.04 -0.04 1.67 1.73 1xwiA1 ARG 243 HG3 0.05 0.03 0.00 -0.04 1.67 1.71 1xwiA1 ARG 243 HD2 0.10 -0.04 -0.03 -0.04 3.22 3.20 1xwiA1 ARG 243 HD3 0.05 -0.00 -0.05 -0.04 3.22 3.18 1xwiA1 SER 244 H 0.02 0.23 0.08 -0.55 8.46 8.24 1xwiA1 SER 244 HA 0.01 0.07 0.31 -0.75 4.49 4.13 1xwiA1 SER 244 HB2 0.01 0.00 0.18 -0.04 3.95 4.11 1xwiA1 SER 244 HB3 0.02 -0.03 -0.00 -0.04 3.93 3.88 1xwiA1 GLU 245 H 0.00 0.07 -0.33 -0.55 8.60 7.80 1xwiA1 GLU 245 HA 0.00 0.09 0.42 -0.75 4.29 4.05 1xwiA1 GLU 245 HB2 -0.00 -0.02 -0.19 -0.04 2.09 1.84 1xwiA1 GLU 245 HB3 -0.00 -0.07 0.04 -0.04 1.99 1.92 1xwiA1 GLU 245 HG2 0.00 0.12 -0.11 -0.04 2.34 2.31 1xwiA1 GLU 245 HG3 -0.00 0.21 -0.57 -0.04 2.34 1.94 1xwiA1 ASN 246 H 0.00 0.07 -0.03 -0.55 8.53 8.02 1xwiA1 ASN 246 HA 0.01 0.28 1.06 -0.75 4.76 5.35 1xwiA1 ASN 246 HB2 0.01 -0.06 0.19 -0.04 2.88 2.97 1xwiA1 ASN 246 HB3 0.01 -0.08 0.17 -0.04 2.79 2.85 1xwiA1 ASN 246 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 1xwiA1 ASN 246 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.63 1xwiA1 GLU 247 H 0.00 -0.02 0.21 -0.55 8.60 8.25 1xwiA1 GLU 247 HA 0.00 -0.44 0.72 -0.75 4.29 3.81 1xwiA1 GLU 247 HB2 -0.00 -0.35 -0.97 -0.04 2.09 0.73 1xwiA1 GLU 247 HB3 -0.00 0.58 0.84 -0.04 1.99 3.36 1xwiA1 GLU 247 HG2 -0.01 0.20 0.01 -0.04 2.34 2.50 1xwiA1 GLU 247 HG3 -0.01 -0.18 -0.43 -0.04 2.34 1.68 1xwiA1 SER 248 HA 0.00 0.60 0.84 -0.75 4.49 5.17 1xwiA1 SER 248 HB2 0.00 0.00 -1.39 -0.04 3.95 2.53 1xwiA1 SER 248 HB3 0.01 0.05 -0.13 -0.04 3.93 3.82 1xwiA1 GLU 249 H 0.01 0.04 -0.35 -0.55 8.60 7.75 1xwiA1 GLU 249 HA 0.01 0.21 0.69 -0.75 4.29 4.45 1xwiA1 GLU 249 HB2 0.01 -0.00 0.20 -0.04 2.09 2.25 1xwiA1 GLU 249 HB3 0.01 -0.06 0.17 -0.04 1.99 2.06 1xwiA1 GLU 249 HG2 0.01 0.05 0.03 -0.04 2.34 2.38 1xwiA1 GLU 249 HG3 0.01 0.02 -0.00 -0.04 2.34 2.33 1xwiA1 ALA 250 H 0.01 0.15 0.14 -0.55 8.40 8.16 1xwiA1 ALA 250 HA 0.01 0.05 0.63 -0.75 4.34 4.28 1xwiA1 ALA 250 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1xwiA1 ALA 251 H 0.01 0.05 -0.12 -0.55 8.40 7.79 1xwiA1 ALA 251 HA 0.00 0.05 0.48 -0.75 4.34 4.12 1xwiA1 ALA 251 HB3 -0.00 0.48 0.37 -0.04 1.41 2.22 1xwiA1 ARG 252 H 0.01 0.26 -0.47 -0.55 8.46 7.70 1xwiA1 ARG 252 HA 0.01 0.04 0.49 -0.75 4.34 4.13 1xwiA1 ARG 252 HB2 0.01 0.20 0.07 -0.04 1.90 2.14 1xwiA1 ARG 252 HB3 0.01 0.00 0.06 -0.04 1.80 1.83 1xwiA1 ARG 252 HG2 0.01 -0.01 0.00 -0.04 1.67 1.62 1xwiA1 ARG 252 HG3 0.01 -0.07 0.01 -0.04 1.67 1.58 1xwiA1 ARG 252 HD2 0.01 0.09 0.06 -0.04 3.22 3.34 1xwiA1 ARG 252 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 1xwiA1 ARG 253 H 0.01 0.22 -0.05 -0.55 8.46 8.09 1xwiA1 ARG 253 HA 0.01 0.04 0.37 -0.75 4.34 4.01 1xwiA1 ARG 253 HB2 0.02 -0.00 0.18 -0.04 1.90 2.05 1xwiA1 ARG 253 HB3 0.01 -0.03 0.08 -0.04 1.80 1.82 1xwiA1 ARG 253 HG2 0.01 0.17 0.14 -0.04 1.67 1.95 1xwiA1 ARG 253 HG3 0.01 -0.08 0.05 -0.04 1.67 1.61 1xwiA1 ARG 253 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 1xwiA1 ARG 253 HD3 0.01 -0.00 0.03 -0.04 3.22 3.21 1xwiA1 ILE 254 H 0.02 0.84 -0.18 -0.55 8.25 8.39 1xwiA1 ILE 254 HA 0.05 -0.05 0.49 -0.75 4.18 3.92 1xwiA1 ILE 254 HB 0.02 0.16 0.15 -0.04 1.89 2.17 1xwiA1 ILE 254 HG12 0.04 -0.12 -0.03 -0.04 1.49 1.34 1xwiA1 ILE 254 HG13 0.03 0.05 0.02 -0.04 1.21 1.27 1xwiA1 ILE 254 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 1xwiA1 ILE 254 HD13 0.02 0.00 -0.08 -0.04 0.88 0.78 1xwiA1 LYS 255 H 0.02 0.62 -0.01 -0.55 8.42 8.49 1xwiA1 LYS 255 HA 0.05 -0.03 0.35 -0.75 4.32 3.94 1xwiA1 LYS 255 HB2 0.01 0.26 0.20 -0.04 1.87 2.31 1xwiA1 LYS 255 HB3 0.02 0.02 0.15 -0.04 1.79 1.94 1xwiA1 LYS 255 HG2 0.03 -0.03 -0.11 -0.04 1.46 1.32 1xwiA1 LYS 255 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 1xwiA1 LYS 255 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1xwiA1 LYS 255 HD3 0.01 -0.12 -0.02 -0.04 1.68 1.51 1xwiA1 LYS 255 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1xwiA1 LYS 255 HE3 -0.00 0.14 -0.07 -0.04 2.99 3.01 1xwiA1 THR 256 H 0.03 0.51 -0.19 -0.55 8.28 8.08 1xwiA1 THR 256 HA 0.02 0.02 0.35 -0.75 4.39 4.03 1xwiA1 THR 256 HB -0.00 0.00 -0.05 -0.04 4.32 4.23 1xwiA1 THR 256 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 1xwiA1 GLU 257 H 0.03 0.40 -0.21 -0.55 8.60 8.27 1xwiA1 GLU 257 HA -0.03 -0.02 0.39 -0.75 4.29 3.88 1xwiA1 GLU 257 HB2 0.02 0.13 0.22 -0.04 2.09 2.43 1xwiA1 GLU 257 HB3 0.06 0.02 0.25 -0.04 1.99 2.28 1xwiA1 GLU 257 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 1xwiA1 GLU 257 HG3 -0.00 -0.02 -0.16 -0.04 2.34 2.12 1xwiA1 PHE 258 H 0.18 0.58 0.03 -0.55 8.34 8.57 1xwiA1 PHE 258 HA -0.10 -0.02 0.40 -0.75 4.62 4.14 1xwiA1 PHE 258 HB2 0.03 -0.04 0.07 -0.04 3.15 3.17 1xwiA1 PHE 258 HB3 0.00 0.13 0.09 -0.04 3.06 3.24 1xwiA1 PHE 258 HD2 0.11 -0.00 -0.13 -0.04 7.28 7.23 1xwiA1 PHE 258 HE2 0.15 0.02 -0.10 -0.04 7.38 7.42 1xwiA1 PHE 258 HZ 0.28 0.00 -0.11 -0.04 7.32 7.45 1xwiA1 LEU 259 H 0.12 0.60 -0.16 -0.55 8.37 8.38 1xwiA1 LEU 259 HA -0.05 0.01 0.35 -0.75 4.35 3.92 1xwiA1 LEU 259 HB2 0.02 0.08 0.14 -0.04 1.64 1.84 1xwiA1 LEU 259 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.53 1xwiA1 LEU 259 HG 0.17 -0.05 -0.05 -0.04 1.64 1.67 1xwiA1 LEU 259 HD13 0.05 0.03 -0.25 -0.04 0.93 0.72 1xwiA1 LEU 259 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.77 1xwiA1 VAL 260 H -0.10 0.63 -0.23 -0.55 8.24 7.98 1xwiA1 VAL 260 HA -0.12 -0.00 0.41 -0.75 4.13 3.66 1xwiA1 VAL 260 HB -0.11 0.15 0.22 -0.04 2.12 2.33 1xwiA1 VAL 260 HG13 -0.11 -0.03 -0.11 -0.04 0.97 0.68 1xwiA1 VAL 260 HG23 -0.05 0.02 -0.01 -0.04 0.95 0.86 1xwiA1 GLN 261 H -0.44 0.48 -0.07 -0.55 8.47 7.88 1xwiA1 GLN 261 HA -0.42 -0.02 0.40 -0.75 4.36 3.56 1xwiA1 GLN 261 HB2 -1.99 0.07 0.01 -0.04 2.15 0.20 1xwiA1 GLN 261 HB3 -1.64 -0.02 0.02 -0.04 2.02 0.34 1xwiA1 GLN 261 HG2 -0.45 0.20 0.01 -0.04 2.40 2.11 1xwiA1 GLN 261 HG3 -0.70 -0.07 -0.12 -0.04 2.39 1.46 1xwiA1 GLN 261 HE21 -0.08 -0.02 -0.03 -0.04 6.97 6.80 1xwiA1 GLN 261 HE22 -0.11 -0.07 -0.10 -0.04 7.69 7.37 1xwiA1 MET 262 H -0.53 0.43 -0.20 -0.55 8.47 7.62 1xwiA1 MET 262 HA -0.28 0.04 0.47 -0.75 4.52 4.00 1xwiA1 MET 262 HB2 -0.26 0.07 0.13 -0.04 2.15 2.05 1xwiA1 MET 262 HB3 -0.23 -0.00 0.00 -0.04 2.03 1.76 1xwiA1 MET 262 HG2 -0.95 0.06 -0.01 -0.04 2.63 1.69 1xwiA1 MET 262 HG3 -0.45 -0.08 -0.09 -0.04 2.56 1.89 1xwiA1 MET 262 HE3 -0.13 0.03 -0.04 -0.04 2.10 1.92 1xwiA1 GLN 263 H -0.19 0.44 -0.12 -0.55 8.47 8.05 1xwiA1 GLN 263 HA -0.09 0.01 0.47 -0.75 4.36 3.99 1xwiA1 GLN 263 HB2 -0.07 -0.09 0.08 -0.04 2.15 2.03 1xwiA1 GLN 263 HB3 -0.11 0.15 0.17 -0.04 2.02 2.19 1xwiA1 GLN 263 HG2 -0.06 -0.13 -0.04 -0.04 2.40 2.13 1xwiA1 GLN 263 HG3 -0.08 0.16 -0.25 -0.04 2.39 2.18 1xwiA1 GLN 263 HE21 -0.04 -0.10 -0.01 -0.04 6.97 6.78 1xwiA1 GLN 263 HE22 -0.05 0.12 -0.04 -0.04 7.69 7.68 1xwiA1 GLY 264 H -0.16 0.33 -0.21 -0.55 8.43 7.84 1xwiA1 GLY 264 HA2 -0.11 -0.01 0.31 -0.51 4.01 3.70 1xwiA1 GLY 264 HA3 -0.08 0.13 0.67 -0.51 4.01 4.23 1xwiA1 VAL 265 H -0.09 0.09 0.09 -0.55 8.24 7.78 1xwiA1 VAL 265 HA -0.06 0.12 0.55 -0.75 4.13 3.99 1xwiA1 VAL 265 HB -0.05 -0.22 0.24 -0.04 2.12 2.05 1xwiA1 VAL 265 HG13 -0.04 0.00 -0.04 -0.04 0.97 0.86 1xwiA1 VAL 265 HG23 -0.08 0.02 0.01 -0.04 0.95 0.86 1xwiA1 GLY 266 H -0.04 -0.21 0.18 -0.55 8.43 7.82 1xwiA1 GLY 266 HA2 -0.03 0.22 0.54 -0.51 4.01 4.24 1xwiA1 GLY 266 HA3 -0.02 -0.03 0.28 -0.51 4.01 3.73 1xwiA1 VAL 267 H -0.03 -0.21 0.15 -0.55 8.24 7.60 1xwiA1 VAL 267 HA -0.02 0.09 0.71 -0.75 4.13 4.15 1xwiA1 VAL 267 HB -0.02 0.22 -0.02 -0.04 2.12 2.25 1xwiA1 VAL 267 HG13 -0.02 0.00 0.06 -0.04 0.97 0.97 1xwiA1 VAL 267 HG23 -0.05 -0.06 0.13 -0.04 0.95 0.93 1xwiA1 ASP 268 H -0.02 0.14 0.15 -0.55 8.40 8.12 1xwiA1 ASP 268 HA -0.03 0.18 0.67 -0.75 4.63 4.69 1xwiA1 ASP 268 HB2 -0.02 -0.02 0.14 -0.04 2.71 2.76 1xwiA1 ASP 268 HB3 -0.02 0.06 0.09 -0.04 2.70 2.79 1xwiA1 ASN 269 H -0.03 0.20 0.08 -0.55 8.53 8.23 1xwiA1 ASN 269 HA -0.00 0.22 0.70 -0.75 4.76 4.92 1xwiA1 ASN 269 HB2 -0.02 0.06 0.07 -0.04 2.88 2.95 1xwiA1 ASN 269 HB3 0.02 -0.01 0.13 -0.04 2.79 2.90 1xwiA1 ASN 269 HD21 -0.13 0.04 0.05 -0.04 7.03 6.95 1xwiA1 ASN 269 HD22 -0.06 0.06 0.03 -0.04 7.74 7.72 1xwiA1 ASP 270 H -0.02 -0.02 -0.21 -0.55 8.40 7.61 1xwiA1 ASP 270 HA -0.02 0.06 0.63 -0.75 4.63 4.56 1xwiA1 ASP 270 HB2 -0.02 0.01 0.12 -0.04 2.71 2.79 1xwiA1 ASP 270 HB3 -0.01 -0.04 0.11 -0.04 2.70 2.72 1xwiA1 GLY 271 H -0.00 0.19 0.24 -0.55 8.43 8.31 1xwiA1 GLY 271 HA2 0.01 -0.00 0.30 -0.51 4.01 3.81 1xwiA1 GLY 271 HA3 0.00 0.12 0.64 -0.51 4.01 4.27 1xwiA1 ILE 272 H 0.00 0.43 0.14 -0.55 8.25 8.27 1xwiA1 ILE 272 HA -0.01 0.28 0.94 -0.75 4.18 4.64 1xwiA1 ILE 272 HB 0.01 0.07 0.02 -0.04 1.89 1.95 1xwiA1 ILE 272 HG12 -0.07 -0.10 -0.20 -0.04 1.49 1.08 1xwiA1 ILE 272 HG13 -0.06 0.08 -0.11 -0.04 1.21 1.08 1xwiA1 ILE 272 HG23 -0.01 -0.03 -0.22 -0.04 0.93 0.63 1xwiA1 ILE 272 HD13 -0.02 -0.00 -0.47 -0.04 0.88 0.35 1xwiA1 LEU 273 H 0.02 0.52 0.44 -0.55 8.37 8.80 1xwiA1 LEU 273 HA 0.05 0.30 1.03 -0.75 4.35 4.98 1xwiA1 LEU 273 HB2 0.06 0.03 0.08 -0.04 1.64 1.78 1xwiA1 LEU 273 HB3 0.10 -0.09 -0.08 -0.04 1.64 1.52 1xwiA1 LEU 273 HG 0.06 0.16 0.13 -0.04 1.64 1.95 1xwiA1 LEU 273 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.83 1xwiA1 LEU 273 HD23 0.13 0.01 -0.04 -0.04 0.89 0.94 1xwiA1 VAL 274 H 0.09 0.79 0.40 -0.55 8.24 8.97 1xwiA1 VAL 274 HA 0.07 0.20 1.16 -0.75 4.13 4.81 1xwiA1 VAL 274 HB 0.08 0.01 0.19 -0.04 2.12 2.37 1xwiA1 VAL 274 HG13 0.31 -0.04 -0.13 -0.04 0.97 1.07 1xwiA1 VAL 274 HG23 0.04 0.02 -0.12 -0.04 0.95 0.85 1xwiA1 LEU 275 H 0.18 0.87 0.35 -0.55 8.37 9.23 1xwiA1 LEU 275 HA 0.28 0.40 1.13 -0.75 4.35 5.41 1xwiA1 LEU 275 HB2 0.46 -0.07 0.19 -0.04 1.64 2.18 1xwiA1 LEU 275 HB3 0.33 -0.06 0.01 -0.04 1.64 1.88 1xwiA1 LEU 275 HG 0.21 0.04 -0.11 -0.04 1.64 1.75 1xwiA1 LEU 275 HD13 0.19 -0.03 -0.06 -0.04 0.93 0.98 1xwiA1 LEU 275 HD23 0.18 0.02 -0.18 -0.04 0.89 0.86 1xwiA1 GLY 276 H 0.11 0.57 0.28 -0.55 8.43 8.85 1xwiA1 GLY 276 HA2 -0.25 0.13 1.00 -0.51 4.01 4.39 1xwiA1 GLY 276 HA3 -0.32 0.02 0.32 -0.51 4.01 3.53 1xwiA1 ALA 277 H -0.35 0.59 0.38 -0.55 8.40 8.48 1xwiA1 ALA 277 HA -0.04 0.50 1.03 -0.75 4.34 5.06 1xwiA1 ALA 277 HB3 0.01 -0.05 0.02 -0.04 1.41 1.35 1xwiA1 THR 278 H -0.08 0.79 0.37 -0.55 8.28 8.82 1xwiA1 THR 278 HA -0.17 -0.06 0.61 -0.75 4.39 4.01 1xwiA1 THR 278 HB -0.26 0.02 -0.19 -0.04 4.32 3.85 1xwiA1 THR 278 HG23 -0.29 0.07 -0.22 -0.04 1.22 0.73 1xwiA1 ASN 279 H -0.19 0.08 0.16 -0.55 8.53 8.04 1xwiA1 ASN 279 HA -0.07 0.57 0.80 -0.75 4.76 5.31 1xwiA1 ASN 279 HB2 -0.12 -0.04 0.10 -0.04 2.88 2.78 1xwiA1 ASN 279 HB3 -0.05 0.04 0.12 -0.04 2.79 2.86 1xwiA1 ASN 279 HD21 -0.03 -0.12 0.04 -0.04 7.03 6.87 1xwiA1 ASN 279 HD22 -0.05 0.06 0.04 -0.04 7.74 7.75 1xwiA1 ILE 280 H -0.42 -0.07 -0.14 -0.55 8.25 7.07 1xwiA1 ILE 280 HA -1.86 0.25 0.73 -0.75 4.18 2.54 1xwiA1 ILE 280 HB -1.20 0.02 0.08 -0.04 1.89 0.75 1xwiA1 ILE 280 HG12 -0.40 -0.17 0.03 -0.04 1.49 0.92 1xwiA1 ILE 280 HG13 -0.51 0.01 0.06 -0.04 1.21 0.73 1xwiA1 ILE 280 HG23 -0.16 0.01 -0.23 -0.04 0.93 0.50 1xwiA1 ILE 280 HD13 -0.17 0.03 -0.06 -0.04 0.88 0.64 1xwiA1 PRO 281 HA -0.60 0.02 0.11 -0.51 4.44 3.46 1xwiA1 PRO 281 HB2 -2.55 0.16 -0.12 -0.04 2.28 -0.26 1xwiA1 PRO 281 HB3 -0.96 0.03 -0.07 -0.04 2.02 0.98 1xwiA1 PRO 281 HG2 -0.60 0.06 -0.09 -0.04 2.03 1.36 1xwiA1 PRO 281 HG3 -0.63 0.10 -0.11 -0.04 2.03 1.35 1xwiA1 PRO 281 HD2 -0.65 0.19 -0.05 -0.04 3.68 3.13 1xwiA1 PRO 281 HD3 -0.35 0.11 -0.34 -0.04 3.65 3.02 1xwiA1 TRP 282 H -0.98 -0.00 -0.58 -0.55 7.97 5.86 1xwiA1 TRP 282 HA 0.17 0.21 0.43 -0.75 4.62 4.68 1xwiA1 TRP 282 HB2 0.13 0.05 -0.03 -0.04 3.23 3.33 1xwiA1 TRP 282 HB3 0.19 0.03 -0.01 -0.04 3.23 3.39 1xwiA1 TRP 282 HD1 0.02 0.07 -0.23 -0.04 7.22 7.05 1xwiA1 TRP 282 HE1 0.00 0.01 -0.05 -0.04 10.20 10.12 1xwiA1 TRP 282 HE3 0.01 0.05 -0.10 -0.04 7.59 7.50 1xwiA1 TRP 282 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.37 1xwiA1 TRP 282 HZ3 0.02 0.02 -0.13 -0.04 7.13 7.00 1xwiA1 TRP 282 HH2 -0.01 0.04 0.04 -0.04 7.19 7.22 1xwiA1 VAL 283 H -0.91 0.14 -0.10 -0.55 8.24 6.82 1xwiA1 VAL 283 HA 0.03 0.05 0.41 -0.75 4.13 3.87 1xwiA1 VAL 283 HB -0.30 -0.00 -0.06 -0.04 2.12 1.71 1xwiA1 VAL 283 HG13 -0.08 -0.01 -0.14 -0.04 0.97 0.70 1xwiA1 VAL 283 HG23 -0.27 -0.03 0.00 -0.04 0.95 0.62 1xwiA1 LEU 284 H -0.24 0.14 -0.74 -0.55 8.37 6.99 1xwiA1 LEU 284 HA -0.14 -0.09 0.17 -0.75 4.35 3.53 1xwiA1 LEU 284 HB2 -0.26 -0.00 -0.00 -0.04 1.64 1.33 1xwiA1 LEU 284 HB3 -0.13 0.08 -0.07 -0.04 1.64 1.48 1xwiA1 LEU 284 HG -0.12 -0.01 -0.13 -0.04 1.64 1.34 1xwiA1 LEU 284 HD13 -0.24 -0.04 -0.25 -0.04 0.93 0.36 1xwiA1 LEU 284 HD23 -0.21 0.00 -0.17 -0.04 0.89 0.47 1xwiA1 ASP 285 H -0.07 0.04 0.18 -0.55 8.40 8.01 1xwiA1 ASP 285 HA -0.01 0.15 0.53 -0.75 4.63 4.55 1xwiA1 ASP 285 HB2 -0.02 0.14 0.20 -0.04 2.71 2.99 1xwiA1 ASP 285 HB3 -0.02 -0.08 0.18 -0.04 2.70 2.74 1xwiA1 SER 286 H 0.01 0.18 0.20 -0.55 8.46 8.32 1xwiA1 SER 286 HA -0.04 0.13 0.23 -0.75 4.49 4.06 1xwiA1 SER 286 HB2 0.05 0.07 0.14 -0.04 3.95 4.18 1xwiA1 SER 286 HB3 0.04 -0.07 0.14 -0.04 3.93 3.99 1xwiA1 ALA 287 H 0.02 0.00 -0.33 -0.55 8.40 7.54 1xwiA1 ALA 287 HA 0.04 0.11 0.40 -0.75 4.34 4.13 1xwiA1 ALA 287 HB3 0.03 -0.00 0.00 -0.04 1.41 1.40 1xwiA1 ILE 288 H 0.04 0.08 -0.10 -0.55 8.25 7.72 1xwiA1 ILE 288 HA 0.17 0.06 0.47 -0.75 4.18 4.13 1xwiA1 ILE 288 HB 0.01 0.04 0.07 -0.04 1.89 1.97 1xwiA1 ILE 288 HG12 -0.00 -0.06 0.05 -0.04 1.49 1.44 1xwiA1 ILE 288 HG13 -0.09 -0.02 -0.00 -0.04 1.21 1.06 1xwiA1 ILE 288 HG23 0.10 0.00 -0.20 -0.04 0.93 0.79 1xwiA1 ILE 288 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 1xwiA1 ARG 289 H 0.03 0.37 -0.28 -0.55 8.46 8.03 1xwiA1 ARG 289 HA 0.15 -0.06 0.16 -0.75 4.34 3.83 1xwiA1 ARG 289 HB2 -0.08 -0.05 -0.11 -0.04 1.90 1.62 1xwiA1 ARG 289 HB3 -0.06 0.13 0.01 -0.04 1.80 1.83 1xwiA1 ARG 289 HG2 -0.05 0.14 -0.36 -0.04 1.67 1.36 1xwiA1 ARG 289 HG3 -0.00 -0.07 -0.10 -0.04 1.67 1.46 1xwiA1 ARG 289 HD2 -0.54 0.01 -0.09 -0.04 3.22 2.56 1xwiA1 ARG 289 HD3 -0.28 -0.05 -0.09 -0.04 3.22 2.76 1xwiA1 ARG 290 H 0.05 0.46 -0.21 -0.55 8.46 8.21 1xwiA1 ARG 290 HA 0.07 0.05 0.25 -0.75 4.34 3.95 1xwiA1 ARG 290 HB2 0.04 0.04 0.01 -0.04 1.90 1.95 1xwiA1 ARG 290 HB3 0.05 -0.05 0.02 -0.04 1.80 1.78 1xwiA1 ARG 290 HG2 0.04 0.09 0.00 -0.04 1.67 1.77 1xwiA1 ARG 290 HG3 0.03 0.46 0.11 -0.04 1.67 2.24 1xwiA1 ARG 290 HD2 0.04 -0.08 -0.07 -0.04 3.22 3.07 1xwiA1 ARG 290 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.17 1xwiA1 ARG 291 H 0.08 0.39 -0.34 -0.55 8.46 8.04 1xwiA1 ARG 291 HA -0.03 0.04 0.52 -0.75 4.34 4.11 1xwiA1 ARG 291 HB2 -0.14 0.01 -0.03 -0.04 1.90 1.70 1xwiA1 ARG 291 HB3 -0.16 -0.07 0.10 -0.04 1.80 1.64 1xwiA1 ARG 291 HG2 0.06 0.29 0.15 -0.04 1.67 2.13 1xwiA1 ARG 291 HG3 0.09 -0.15 0.03 -0.04 1.67 1.60 1xwiA1 ARG 291 HD2 0.00 -0.08 -0.01 -0.04 3.22 3.09 1xwiA1 ARG 291 HD3 -0.06 -0.01 0.00 -0.04 3.22 3.11 1xwiA1 PHE 292 H 0.22 0.80 -0.45 -0.55 8.34 8.36 1xwiA1 PHE 292 HA 0.11 0.05 0.87 -0.75 4.62 4.89 1xwiA1 PHE 292 HB2 0.05 0.15 0.09 -0.04 3.15 3.40 1xwiA1 PHE 292 HB3 0.08 -0.10 -0.08 -0.04 3.06 2.92 1xwiA1 PHE 292 HD2 0.08 0.06 -0.50 -0.04 7.28 6.89 1xwiA1 PHE 292 HE2 0.13 -0.01 -0.19 -0.04 7.38 7.27 1xwiA1 PHE 292 HZ 0.25 -0.05 -0.16 -0.04 7.32 7.32 1xwiA1 GLU 293 H 0.16 0.21 0.16 -0.55 8.60 8.59 1xwiA1 GLU 293 HA 0.18 0.08 0.42 -0.75 4.29 4.21 1xwiA1 GLU 293 HB2 0.55 -0.04 0.13 -0.04 2.09 2.70 1xwiA1 GLU 293 HB3 0.38 -0.01 0.12 -0.04 1.99 2.45 1xwiA1 GLU 293 HG2 0.14 0.02 0.08 -0.04 2.34 2.53 1xwiA1 GLU 293 HG3 0.11 0.11 -0.03 -0.04 2.34 2.49 1xwiA1 LYS 294 H 0.18 0.38 0.13 -0.55 8.42 8.56 1xwiA1 LYS 294 HA -0.03 0.16 0.98 -0.75 4.32 4.68 1xwiA1 LYS 294 HB2 -0.01 0.04 0.18 -0.04 1.87 2.04 1xwiA1 LYS 294 HB3 -0.11 -0.05 -0.01 -0.04 1.79 1.57 1xwiA1 LYS 294 HG2 -0.75 0.01 -0.21 -0.04 1.46 0.47 1xwiA1 LYS 294 HG3 -0.81 0.05 0.02 -0.04 1.46 0.68 1xwiA1 LYS 294 HD2 -0.61 -0.03 0.00 -0.04 1.69 1.01 1xwiA1 LYS 294 HD3 -0.33 -0.03 0.07 -0.04 1.68 1.35 1xwiA1 LYS 294 HE2 -0.46 0.05 0.01 -0.04 2.99 2.55 1xwiA1 LYS 294 HE3 -2.56 0.04 -0.01 -0.04 2.99 0.42 1xwiA1 ARG 295 H 0.09 0.21 0.09 -0.55 8.46 8.31 1xwiA1 ARG 295 HA 0.22 0.22 1.12 -0.75 4.34 5.15 1xwiA1 ARG 295 HB2 0.20 0.02 0.09 -0.04 1.90 2.17 1xwiA1 ARG 295 HB3 0.22 -0.05 -0.07 -0.04 1.80 1.87 1xwiA1 ARG 295 HG2 0.11 -0.06 -0.10 -0.04 1.67 1.58 1xwiA1 ARG 295 HG3 0.15 -0.03 -0.58 -0.04 1.67 1.17 1xwiA1 ARG 295 HD2 0.07 0.11 0.14 -0.04 3.22 3.50 1xwiA1 ARG 295 HD3 0.06 -0.05 -0.05 -0.04 3.22 3.14 1xwiA1 ILE 296 H 0.26 0.74 0.24 -0.55 8.25 8.94 1xwiA1 ILE 296 HA 0.12 0.08 0.76 -0.75 4.18 4.39 1xwiA1 ILE 296 HB 0.06 0.01 0.06 -0.04 1.89 1.98 1xwiA1 ILE 296 HG12 0.01 -0.01 -0.11 -0.04 1.49 1.33 1xwiA1 ILE 296 HG13 0.06 -0.07 -0.48 -0.04 1.21 0.67 1xwiA1 ILE 296 HG23 -0.02 0.00 -0.15 -0.04 0.93 0.72 1xwiA1 ILE 296 HD13 0.00 0.02 -0.21 -0.04 0.88 0.65 1xwiA1 TYR 297 H 0.02 0.15 0.19 -0.55 8.29 8.10 1xwiA1 TYR 297 HA -1.13 0.28 0.66 -0.75 4.56 3.62 1xwiA1 TYR 297 HB2 -0.46 0.04 0.07 -0.04 3.06 2.67 1xwiA1 TYR 297 HB3 -0.19 -0.05 0.12 -0.04 2.98 2.81 1xwiA1 TYR 297 HD2 -0.49 -0.01 -0.13 -0.04 7.15 6.49 1xwiA1 TYR 297 HE2 -0.03 -0.08 -0.03 -0.04 6.85 6.67 1xwiA1 ILE 298 H -0.88 0.75 0.34 -0.55 8.25 7.91 1xwiA1 ILE 298 HA -0.31 0.12 0.87 -0.75 4.18 4.10 1xwiA1 ILE 298 HB -0.28 -0.06 -0.01 -0.04 1.89 1.50 1xwiA1 ILE 298 HG12 -0.24 0.15 -0.09 -0.04 1.49 1.26 1xwiA1 ILE 298 HG13 -0.10 -0.12 -0.14 -0.04 1.21 0.81 1xwiA1 ILE 298 HG23 -0.12 -0.01 -0.15 -0.04 0.93 0.61 1xwiA1 ILE 298 HD13 -0.08 0.04 -0.23 -0.04 0.88 0.57 1xwiA1 PRO 299 HA -0.26 0.04 0.49 -0.51 4.44 4.20 1xwiA1 PRO 299 HB2 0.04 0.21 0.06 -0.04 2.28 2.56 1xwiA1 PRO 299 HB3 0.22 -0.01 0.07 -0.04 2.02 2.27 1xwiA1 PRO 299 HG2 -0.03 -0.01 0.06 -0.04 2.03 2.01 1xwiA1 PRO 299 HG3 0.03 -0.01 0.06 -0.04 2.03 2.07 1xwiA1 PRO 299 HD2 -0.13 0.00 0.20 -0.04 3.68 3.71 1xwiA1 PRO 299 HD3 -0.16 0.27 0.06 -0.04 3.65 3.77 1xwiA1 LEU 300 H 0.01 0.05 0.15 -0.55 8.37 8.04 1xwiA1 LEU 300 HA -0.01 0.03 0.56 -0.75 4.35 4.19 1xwiA1 LEU 300 HB2 0.05 -0.06 0.02 -0.04 1.64 1.61 1xwiA1 LEU 300 HB3 0.04 0.17 -0.03 -0.04 1.64 1.78 1xwiA1 LEU 300 HG 0.03 -0.06 0.10 -0.04 1.64 1.67 1xwiA1 LEU 300 HD13 0.03 0.00 -0.01 -0.04 0.93 0.92 1xwiA1 LEU 300 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 1xwiA1 PRO 301 HA 0.02 0.02 0.48 -0.51 4.44 4.45 1xwiA1 PRO 301 HB2 0.05 0.03 -0.11 -0.04 2.28 2.22 1xwiA1 PRO 301 HB3 0.03 0.05 0.04 -0.04 2.02 2.09 1xwiA1 PRO 301 HG2 0.07 0.17 0.02 -0.04 2.03 2.25 1xwiA1 PRO 301 HG3 0.04 -0.09 0.03 -0.04 2.03 1.96 1xwiA1 PRO 301 HD2 0.05 0.32 0.21 -0.04 3.68 4.22 1xwiA1 PRO 301 HD3 0.02 -0.01 0.27 -0.04 3.65 3.89 1xwiA1 GLU 302 H 0.03 -0.00 0.18 -0.55 8.60 8.27 1xwiA1 GLU 302 HA 0.04 0.23 0.62 -0.75 4.29 4.42 1xwiA1 GLU 302 HB2 0.01 -0.14 0.13 -0.04 2.09 2.06 1xwiA1 GLU 302 HB3 -0.01 0.03 0.13 -0.04 1.99 2.11 1xwiA1 GLU 302 HG2 0.01 0.02 0.06 -0.04 2.34 2.39 1xwiA1 GLU 302 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.35 1xwiA1 PRO 303 HA 0.11 0.20 0.20 -0.51 4.44 4.44 1xwiA1 PRO 303 HB2 0.15 -0.03 0.09 -0.04 2.28 2.45 1xwiA1 PRO 303 HB3 0.10 0.15 -0.08 -0.04 2.02 2.15 1xwiA1 PRO 303 HG2 0.03 0.08 0.10 -0.04 2.03 2.19 1xwiA1 PRO 303 HG3 0.05 0.12 0.09 -0.04 2.03 2.25 1xwiA1 PRO 303 HD2 -0.02 0.07 0.19 -0.04 3.68 3.87 1xwiA1 PRO 303 HD3 0.03 0.17 0.25 -0.04 3.65 4.06 1xwiA1 HIS 304 H 0.13 0.15 -0.05 -0.55 8.41 8.10 1xwiA1 HIS 304 HA 0.04 0.09 0.39 -0.75 4.63 4.39 1xwiA1 HIS 304 HB2 0.02 -0.04 0.08 -0.04 3.26 3.28 1xwiA1 HIS 304 HB3 0.02 0.05 0.03 -0.04 3.20 3.26 1xwiA1 HIS 304 HD2 0.03 -0.08 -0.06 -0.04 6.97 6.81 1xwiA1 HIS 304 HE1 0.01 0.04 0.01 -0.04 7.75 7.76 1xwiA1 ALA 305 H 0.11 0.07 -0.34 -0.55 8.40 7.70 1xwiA1 ALA 305 HA 0.06 0.04 0.36 -0.75 4.34 4.04 1xwiA1 ALA 305 HB3 0.05 0.02 -0.02 -0.04 1.41 1.42 1xwiA1 ARG 306 H 0.11 0.51 -0.20 -0.55 8.46 8.33 1xwiA1 ARG 306 HA 0.09 0.00 0.40 -0.75 4.34 4.08 1xwiA1 ARG 306 HB2 0.16 0.10 0.07 -0.04 1.90 2.19 1xwiA1 ARG 306 HB3 0.24 0.00 -0.10 -0.04 1.80 1.91 1xwiA1 ARG 306 HG2 0.10 -0.05 -0.12 -0.04 1.67 1.56 1xwiA1 ARG 306 HG3 0.10 0.05 -0.30 -0.04 1.67 1.49 1xwiA1 ARG 306 HD2 0.15 0.05 -0.10 -0.04 3.22 3.27 1xwiA1 ARG 306 HD3 0.16 0.09 -0.06 -0.04 3.22 3.37 1xwiA1 ALA 307 H 0.14 0.58 -0.05 -0.55 8.40 8.52 1xwiA1 ALA 307 HA 0.22 0.07 0.43 -0.75 4.34 4.31 1xwiA1 ALA 307 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 1xwiA1 ALA 308 H 0.07 0.42 -0.30 -0.55 8.40 8.03 1xwiA1 ALA 308 HA -0.06 0.01 0.31 -0.75 4.34 3.85 1xwiA1 ALA 308 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 1xwiA1 MET 309 H 0.05 0.47 -0.11 -0.55 8.47 8.33 1xwiA1 MET 309 HA -0.08 -0.01 0.44 -0.75 4.52 4.12 1xwiA1 MET 309 HB2 0.00 0.10 0.12 -0.04 2.15 2.34 1xwiA1 MET 309 HB3 0.02 -0.04 -0.02 -0.04 2.03 1.94 1xwiA1 MET 309 HG2 -0.04 -0.05 0.04 -0.04 2.63 2.54 1xwiA1 MET 309 HG3 -0.01 0.05 0.05 -0.04 2.56 2.61 1xwiA1 MET 309 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.03 1xwiA1 PHE 310 H 0.25 0.55 -0.23 -0.55 8.34 8.36 1xwiA1 PHE 310 HA 0.14 0.01 0.39 -0.75 4.62 4.41 1xwiA1 PHE 310 HB2 0.17 0.14 0.13 -0.04 3.15 3.55 1xwiA1 PHE 310 HB3 0.31 -0.05 -0.09 -0.04 3.06 3.19 1xwiA1 PHE 310 HD2 0.08 0.11 -0.13 -0.04 7.28 7.30 1xwiA1 PHE 310 HE2 -0.03 0.03 -0.15 -0.04 7.38 7.19 1xwiA1 PHE 310 HZ -0.12 0.04 -0.09 -0.04 7.32 7.11 1xwiA1 LYS 311 H 0.01 0.42 -0.14 -0.55 8.42 8.17 1xwiA1 LYS 311 HA -0.40 -0.01 0.30 -0.75 4.32 3.46 1xwiA1 LYS 311 HB2 -0.71 0.01 0.10 -0.04 1.87 1.23 1xwiA1 LYS 311 HB3 -0.27 0.07 0.12 -0.04 1.79 1.66 1xwiA1 LYS 311 HG2 -0.31 0.03 -0.11 -0.04 1.46 1.02 1xwiA1 LYS 311 HG3 -0.79 0.00 0.01 -0.04 1.46 0.64 1xwiA1 LYS 311 HD2 -0.76 -0.06 -0.03 -0.04 1.69 0.79 1xwiA1 LYS 311 HD3 -0.31 -0.01 -0.03 -0.04 1.68 1.29 1xwiA1 LYS 311 HE2 -0.21 0.06 -0.04 -0.04 2.99 2.77 1xwiA1 LYS 311 HE3 -0.23 -0.04 -0.04 -0.04 2.99 2.64 1xwiA1 LEU 312 H -0.10 0.55 -0.10 -0.55 8.37 8.17 1xwiA1 LEU 312 HA -0.11 -0.01 0.45 -0.75 4.35 3.93 1xwiA1 LEU 312 HB2 -0.13 0.09 0.14 -0.04 1.64 1.70 1xwiA1 LEU 312 HB3 -0.25 -0.03 0.24 -0.04 1.64 1.55 1xwiA1 LEU 312 HG -0.14 -0.01 0.01 -0.04 1.64 1.46 1xwiA1 LEU 312 HD13 -0.13 -0.02 -0.02 -0.04 0.93 0.72 1xwiA1 LEU 312 HD23 -0.37 -0.00 -0.10 -0.04 0.89 0.37 1xwiA1 HIS 313 H -0.25 0.37 0.06 -0.55 8.41 8.05 1xwiA1 HIS 313 HA -0.04 -0.08 0.21 -0.75 4.63 3.96 1xwiA1 HIS 313 HB2 -0.06 0.12 0.06 -0.04 3.26 3.34 1xwiA1 HIS 313 HB3 -0.04 -0.04 -0.03 -0.04 3.20 3.04 1xwiA1 HIS 313 HD2 -0.07 0.01 0.03 -0.04 6.97 6.89 1xwiA1 HIS 313 HE1 -0.11 -0.05 -0.01 -0.04 7.75 7.53 1xwiA1 LEU 314 H 0.12 0.48 -0.50 -0.55 8.37 7.92 1xwiA1 LEU 314 HA 0.11 -0.05 0.54 -0.75 4.35 4.19 1xwiA1 LEU 314 HB2 0.25 0.02 0.04 -0.04 1.64 1.90 1xwiA1 LEU 314 HB3 0.14 0.16 0.07 -0.04 1.64 1.98 1xwiA1 LEU 314 HG 0.12 0.10 -0.13 -0.04 1.64 1.69 1xwiA1 LEU 314 HD13 0.10 -0.03 -0.01 -0.04 0.93 0.94 1xwiA1 LEU 314 HD23 0.25 -0.05 -0.12 -0.04 0.89 0.94 1xwiA1 GLY 315 H 0.01 0.74 0.26 -0.55 8.43 8.89 1xwiA1 GLY 315 HA2 -0.02 -0.00 0.37 -0.51 4.01 3.84 1xwiA1 GLY 315 HA3 0.00 -0.06 0.38 -0.51 4.01 3.82 1xwiA1 THR 316 H 0.01 0.11 0.15 -0.55 8.28 8.00 1xwiA1 THR 316 HA 0.02 0.24 0.86 -0.75 4.39 4.75 1xwiA1 THR 316 HB 0.01 -0.01 0.19 -0.04 4.32 4.47 1xwiA1 THR 316 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.07 1xwiA1 THR 317 H 0.03 0.41 -0.22 -0.55 8.28 7.95 1xwiA1 THR 317 HA 0.02 -0.03 0.61 -0.75 4.39 4.24 1xwiA1 THR 317 HB 0.05 -0.04 0.06 -0.04 4.32 4.35 1xwiA1 THR 317 HG23 0.02 -0.01 0.07 -0.04 1.22 1.26 1xwiA1 GLN 318 H 0.02 0.09 0.20 -0.55 8.47 8.23 1xwiA1 GLN 318 HA 0.03 0.04 0.36 -0.75 4.36 4.03 1xwiA1 GLN 318 HB2 0.01 -0.04 0.19 -0.04 2.15 2.28 1xwiA1 GLN 318 HB3 0.01 -0.00 -0.04 -0.04 2.02 1.95 1xwiA1 GLN 318 HG2 0.02 -0.00 0.06 -0.04 2.40 2.44 1xwiA1 GLN 318 HG3 0.02 0.05 0.12 -0.04 2.39 2.53 1xwiA1 GLN 318 HE21 0.01 0.03 0.00 -0.04 6.97 6.98 1xwiA1 GLN 318 HE22 0.01 -0.02 0.01 -0.04 7.69 7.66 1xwiA1 ASN 319 H 0.03 0.27 0.28 -0.55 8.53 8.57 1xwiA1 ASN 319 HA 0.01 0.15 0.67 -0.75 4.76 4.83 1xwiA1 ASN 319 HB2 0.00 -0.07 0.05 -0.04 2.88 2.82 1xwiA1 ASN 319 HB3 0.04 0.14 -0.38 -0.04 2.79 2.55 1xwiA1 ASN 319 HD21 0.15 -0.03 -0.08 -0.04 7.03 7.04 1xwiA1 ASN 319 HD22 0.08 0.55 -0.13 -0.04 7.74 8.21 1xwiA1 SER 320 H -0.03 0.38 0.15 -0.55 8.46 8.41 1xwiA1 SER 320 HA -0.01 0.23 0.81 -0.75 4.49 4.77 1xwiA1 SER 320 HB2 -0.03 -0.03 0.19 -0.04 3.95 4.04 1xwiA1 SER 320 HB3 -0.01 0.08 -0.05 -0.04 3.93 3.90 1xwiA1 LEU 321 H -0.06 0.23 -0.10 -0.55 8.37 7.89 1xwiA1 LEU 321 HA -0.20 0.01 0.79 -0.75 4.35 4.19 1xwiA1 LEU 321 HB2 -0.64 0.08 -0.03 -0.04 1.64 1.01 1xwiA1 LEU 321 HB3 -0.75 -0.05 0.00 -0.04 1.64 0.81 1xwiA1 LEU 321 HG -0.19 0.11 -0.12 -0.04 1.64 1.40 1xwiA1 LEU 321 HD13 -0.68 0.01 -0.14 -0.04 0.93 0.07 1xwiA1 LEU 321 HD23 -0.16 -0.03 -0.36 -0.04 0.89 0.30 1xwiA1 THR 322 H -0.15 0.04 0.20 -0.55 8.28 7.82 1xwiA1 THR 322 HA 0.00 0.25 0.61 -0.75 4.39 4.50 1xwiA1 THR 322 HB -0.02 0.00 0.18 -0.04 4.32 4.44 1xwiA1 THR 322 HG23 -0.05 0.06 0.05 -0.04 1.22 1.25 1xwiA1 GLU 323 H 0.06 0.23 0.16 -0.55 8.60 8.50 1xwiA1 GLU 323 HA 0.36 0.15 0.46 -0.75 4.29 4.51 1xwiA1 GLU 323 HB2 0.08 0.07 0.14 -0.04 2.09 2.34 1xwiA1 GLU 323 HB3 0.05 0.01 0.06 -0.04 1.99 2.07 1xwiA1 GLU 323 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 1xwiA1 GLU 323 HG3 0.06 -0.05 0.04 -0.04 2.34 2.35 1xwiA1 ALA 324 H 0.00 0.09 -0.12 -0.55 8.40 7.83 1xwiA1 ALA 324 HA -0.01 0.11 0.46 -0.75 4.34 4.14 1xwiA1 ALA 324 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 1xwiA1 ASP 325 H -0.11 0.05 -0.31 -0.55 8.40 7.48 1xwiA1 ASP 325 HA -0.16 0.08 0.46 -0.75 4.63 4.26 1xwiA1 ASP 325 HB2 -0.44 0.30 0.14 -0.04 2.71 2.67 1xwiA1 ASP 325 HB3 -0.38 0.04 0.02 -0.04 2.70 2.34 1xwiA1 PHE 326 H -0.14 0.36 -0.23 -0.55 8.34 7.77 1xwiA1 PHE 326 HA -0.16 0.07 0.42 -0.75 4.62 4.19 1xwiA1 PHE 326 HB2 -0.04 0.08 0.10 -0.04 3.15 3.24 1xwiA1 PHE 326 HB3 -0.02 0.05 0.00 -0.04 3.06 3.05 1xwiA1 PHE 326 HD2 -0.01 -0.05 -0.07 -0.04 7.28 7.11 1xwiA1 PHE 326 HE2 0.03 0.08 -0.21 -0.04 7.38 7.23 1xwiA1 PHE 326 HZ 0.01 0.09 -0.09 -0.04 7.32 7.30 1xwiA1 ARG 327 H 0.07 0.58 -0.05 -0.55 8.46 8.51 1xwiA1 ARG 327 HA 0.00 -0.01 0.47 -0.75 4.34 4.06 1xwiA1 ARG 327 HB2 -0.01 0.03 0.13 -0.04 1.90 2.01 1xwiA1 ARG 327 HB3 -0.01 0.08 0.17 -0.04 1.80 1.99 1xwiA1 ARG 327 HG2 -0.01 -0.02 -0.06 -0.04 1.67 1.55 1xwiA1 ARG 327 HG3 -0.07 -0.04 0.04 -0.04 1.67 1.56 1xwiA1 ARG 327 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.16 1xwiA1 ARG 327 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1xwiA1 GLU 328 H -0.06 0.54 -0.35 -0.55 8.60 8.18 1xwiA1 GLU 328 HA -0.04 -0.02 0.20 -0.75 4.29 3.67 1xwiA1 GLU 328 HB2 -0.08 0.10 0.12 -0.04 2.09 2.19 1xwiA1 GLU 328 HB3 -0.12 0.08 0.08 -0.04 1.99 1.99 1xwiA1 GLU 328 HG2 -0.07 -0.03 -0.03 -0.04 2.34 2.17 1xwiA1 GLU 328 HG3 -0.07 0.02 -0.08 -0.04 2.34 2.16 1xwiA1 LEU 329 H -0.19 0.61 -0.02 -0.55 8.37 8.23 1xwiA1 LEU 329 HA -0.29 0.04 0.37 -0.75 4.35 3.71 1xwiA1 LEU 329 HB2 -0.55 0.04 0.12 -0.04 1.64 1.21 1xwiA1 LEU 329 HB3 -1.51 -0.01 -0.05 -0.04 1.64 0.04 1xwiA1 LEU 329 HG -0.37 0.08 0.04 -0.04 1.64 1.35 1xwiA1 LEU 329 HD13 -0.57 -0.03 -0.10 -0.04 0.93 0.19 1xwiA1 LEU 329 HD23 -0.42 -0.01 -0.08 -0.04 0.89 0.34 1xwiA1 GLY 330 H -0.04 0.58 -0.32 -0.55 8.43 8.10 1xwiA1 GLY 330 HA2 0.13 -0.03 0.33 -0.51 4.01 3.93 1xwiA1 GLY 330 HA3 0.08 0.00 0.29 -0.51 4.01 3.87 1xwiA1 ARG 331 H 0.00 0.57 -0.04 -0.55 8.46 8.44 1xwiA1 ARG 331 HA 0.05 -0.09 0.21 -0.75 4.34 3.75 1xwiA1 ARG 331 HB2 -0.01 0.16 0.11 -0.04 1.90 2.11 1xwiA1 ARG 331 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 1xwiA1 ARG 331 HG2 0.05 -0.07 0.03 -0.04 1.67 1.63 1xwiA1 ARG 331 HG3 0.04 0.08 0.02 -0.04 1.67 1.77 1xwiA1 ARG 331 HD2 -0.00 0.00 -0.10 -0.04 3.22 3.08 1xwiA1 ARG 331 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1xwiA1 LYS 332 H -0.03 0.35 -0.75 -0.55 8.42 7.42 1xwiA1 LYS 332 HA -0.00 0.09 0.68 -0.75 4.32 4.33 1xwiA1 LYS 332 HB2 -0.09 0.15 0.07 -0.04 1.87 1.95 1xwiA1 LYS 332 HB3 -0.08 -0.02 0.11 -0.04 1.79 1.76 1xwiA1 LYS 332 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.40 1xwiA1 LYS 332 HG3 -0.03 -0.05 -0.10 -0.04 1.46 1.25 1xwiA1 LYS 332 HD2 -0.08 0.02 -0.16 -0.04 1.69 1.43 1xwiA1 LYS 332 HD3 -0.09 -0.01 -0.05 -0.04 1.68 1.50 1xwiA1 LYS 332 HE2 -0.04 -0.04 -0.05 -0.04 2.99 2.82 1xwiA1 LYS 332 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.81 1xwiA1 THR 333 H 0.04 0.39 -0.25 -0.55 8.28 7.91 1xwiA1 THR 333 HA -0.10 0.29 0.98 -0.75 4.39 4.80 1xwiA1 THR 333 HB -0.05 -0.15 0.13 -0.04 4.32 4.21 1xwiA1 THR 333 HG23 -0.21 0.01 -0.20 -0.04 1.22 0.78 1xwiA1 ASP 334 H 0.10 0.17 -0.11 -0.55 8.40 8.01 1xwiA1 ASP 334 HA 0.11 -0.02 0.51 -0.75 4.63 4.47 1xwiA1 ASP 334 HB2 0.10 0.04 0.10 -0.04 2.71 2.90 1xwiA1 ASP 334 HB3 0.08 -0.01 0.01 -0.04 2.70 2.74 1xwiA1 GLY 335 H 0.12 0.19 0.28 -0.55 8.43 8.47 1xwiA1 GLY 335 HA2 0.06 -0.06 0.31 -0.51 4.01 3.81 1xwiA1 GLY 335 HA3 0.05 0.10 0.29 -0.51 4.01 3.94 1xwiA1 TYR 336 H 0.36 0.74 -0.11 -0.55 8.29 8.72 1xwiA1 TYR 336 HA 0.02 -0.06 0.79 -0.75 4.56 4.56 1xwiA1 TYR 336 HB2 0.06 0.18 0.13 -0.04 3.06 3.39 1xwiA1 TYR 336 HB3 0.01 -0.05 -0.03 -0.04 2.98 2.87 1xwiA1 TYR 336 HD2 0.03 -0.00 -0.25 -0.04 7.15 6.89 1xwiA1 TYR 336 HE2 0.04 0.07 -0.12 -0.04 6.85 6.79 1xwiA1 SER 337 H 0.02 -0.01 0.23 -0.55 8.46 8.15 1xwiA1 SER 337 HA 0.03 0.23 0.80 -0.75 4.49 4.80 1xwiA1 SER 337 HB2 -0.00 0.08 0.06 -0.04 3.95 4.05 1xwiA1 SER 337 HB3 -0.01 0.09 0.13 -0.04 3.93 4.10 1xwiA1 GLY 338 H 0.01 0.24 0.21 -0.55 8.43 8.34 1xwiA1 GLY 338 HA2 0.00 0.09 0.48 -0.51 4.01 4.07 1xwiA1 GLY 338 HA3 0.02 0.09 0.37 -0.51 4.01 3.98 1xwiA1 ALA 339 H -0.01 0.58 0.11 -0.55 8.40 8.54 1xwiA1 ALA 339 HA -0.05 0.09 0.48 -0.75 4.34 4.11 1xwiA1 ALA 339 HB3 -0.02 -0.03 0.12 -0.04 1.41 1.44 1xwiA1 ASP 340 H -0.01 -0.01 -0.21 -0.55 8.40 7.62 1xwiA1 ASP 340 HA 0.01 0.07 0.39 -0.75 4.63 4.34 1xwiA1 ASP 340 HB2 0.10 0.17 0.21 -0.04 2.71 3.15 1xwiA1 ASP 340 HB3 0.25 0.15 -0.01 -0.04 2.70 3.05 1xwiA1 ILE 341 H -0.07 0.43 -0.30 -0.55 8.25 7.76 1xwiA1 ILE 341 HA -0.24 0.05 0.17 -0.75 4.18 3.41 1xwiA1 ILE 341 HB -0.19 0.08 0.11 -0.04 1.89 1.85 1xwiA1 ILE 341 HG12 -0.50 0.01 -0.08 -0.04 1.49 0.89 1xwiA1 ILE 341 HG13 -0.05 0.02 -0.10 -0.04 1.21 1.04 1xwiA1 ILE 341 HG23 -0.85 -0.01 -0.24 -0.04 0.93 -0.21 1xwiA1 ILE 341 HD13 -0.08 -0.00 -0.12 -0.04 0.88 0.63 1xwiA1 SER 342 H -0.26 0.38 -0.26 -0.55 8.46 7.77 1xwiA1 SER 342 HA -0.73 0.04 0.38 -0.75 4.49 3.43 1xwiA1 SER 342 HB2 -0.96 -0.02 0.10 -0.04 3.95 3.02 1xwiA1 SER 342 HB3 -0.27 0.13 0.22 -0.04 3.93 3.97 1xwiA1 ILE 343 H -0.12 0.43 -0.09 -0.55 8.25 7.91 1xwiA1 ILE 343 HA -0.06 -0.02 0.40 -0.75 4.18 3.75 1xwiA1 ILE 343 HB -0.03 0.21 0.17 -0.04 1.89 2.20 1xwiA1 ILE 343 HG12 -0.03 -0.02 0.03 -0.04 1.49 1.43 1xwiA1 ILE 343 HG13 -0.05 -0.02 0.04 -0.04 1.21 1.14 1xwiA1 ILE 343 HG23 0.00 0.00 -0.16 -0.04 0.93 0.73 1xwiA1 ILE 343 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 1xwiA1 ILE 344 H -0.05 0.42 -0.27 -0.55 8.25 7.81 1xwiA1 ILE 344 HA 0.03 0.04 0.28 -0.75 4.18 3.77 1xwiA1 ILE 344 HB -0.02 0.11 0.12 -0.04 1.89 2.05 1xwiA1 ILE 344 HG12 0.09 0.09 -0.19 -0.04 1.49 1.44 1xwiA1 ILE 344 HG13 0.08 -0.01 -0.05 -0.04 1.21 1.19 1xwiA1 ILE 344 HG23 0.18 -0.04 -0.20 -0.04 0.93 0.84 1xwiA1 ILE 344 HD13 0.12 -0.02 -0.15 -0.04 0.88 0.79 1xwiA1 VAL 345 H -0.09 0.63 -0.09 -0.55 8.24 8.14 1xwiA1 VAL 345 HA 0.07 -0.03 0.45 -0.75 4.13 3.86 1xwiA1 VAL 345 HB -0.10 0.08 0.12 -0.04 2.12 2.18 1xwiA1 VAL 345 HG13 0.08 -0.02 -0.27 -0.04 0.97 0.73 1xwiA1 VAL 345 HG23 0.06 0.03 -0.02 -0.04 0.95 0.97 1xwiA1 ARG 346 H -0.06 0.66 -0.05 -0.55 8.46 8.45 1xwiA1 ARG 346 HA -0.01 0.02 0.31 -0.75 4.34 3.91 1xwiA1 ARG 346 HB2 -0.05 0.09 0.14 -0.04 1.90 2.04 1xwiA1 ARG 346 HB3 -0.02 -0.03 -0.08 -0.04 1.80 1.63 1xwiA1 ARG 346 HG2 -0.02 -0.01 0.04 -0.04 1.67 1.64 1xwiA1 ARG 346 HG3 -0.06 0.03 0.01 -0.04 1.67 1.62 1xwiA1 ARG 346 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.12 1xwiA1 ARG 346 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1xwiA1 ASP 347 H -0.01 0.56 -0.17 -0.55 8.40 8.23 1xwiA1 ASP 347 HA -0.00 -0.00 0.47 -0.75 4.63 4.34 1xwiA1 ASP 347 HB2 0.00 0.01 0.10 -0.04 2.71 2.78 1xwiA1 ASP 347 HB3 0.01 0.17 0.15 -0.04 2.70 2.99 1xwiA1 ALA 348 H 0.02 0.51 -0.14 -0.55 8.40 8.24 1xwiA1 ALA 348 HA 0.01 -0.02 0.38 -0.75 4.34 3.95 1xwiA1 ALA 348 HB3 0.04 0.00 0.01 -0.04 1.41 1.42 1xwiA1 LEU 349 H 0.02 0.71 -0.14 -0.55 8.37 8.40 1xwiA1 LEU 349 HA 0.01 -0.04 0.41 -0.75 4.35 3.97 1xwiA1 LEU 349 HB2 0.00 0.24 0.16 -0.04 1.64 2.00 1xwiA1 LEU 349 HB3 0.00 -0.09 0.07 -0.04 1.64 1.59 1xwiA1 LEU 349 HG 0.03 0.13 -0.04 -0.04 1.64 1.71 1xwiA1 LEU 349 HD13 0.02 -0.00 0.04 -0.04 0.93 0.94 1xwiA1 LEU 349 HD23 0.04 -0.03 0.03 -0.04 0.89 0.88 1xwiA1 MET 350 H -0.00 0.50 -0.55 -0.55 8.47 7.87 1xwiA1 MET 350 HA -0.02 0.07 0.57 -0.75 4.52 4.39 1xwiA1 MET 350 HB2 -0.01 0.17 0.14 -0.04 2.15 2.41 1xwiA1 MET 350 HB3 -0.01 -0.03 0.11 -0.04 2.03 2.06 1xwiA1 MET 350 HG2 -0.02 -0.01 0.03 -0.04 2.63 2.59 1xwiA1 MET 350 HG3 -0.03 -0.08 0.09 -0.04 2.56 2.50 1xwiA1 MET 350 HE3 -0.01 0.01 -0.08 -0.04 2.10 1.98 1xwiA1 GLN 351 H -0.01 0.49 -0.34 -0.55 8.47 8.07 1xwiA1 GLN 351 HA -0.01 0.02 0.31 -0.75 4.36 3.92 1xwiA1 GLN 351 HB2 -0.01 0.11 0.15 -0.04 2.15 2.36 1xwiA1 GLN 351 HB3 -0.01 -0.08 -0.01 -0.04 2.02 1.87 1xwiA1 GLN 351 HG2 -0.00 0.12 0.01 -0.04 2.40 2.48 1xwiA1 GLN 351 HG3 -0.01 -0.06 0.08 -0.04 2.39 2.36 1xwiA1 GLN 351 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.88 1xwiA1 GLN 351 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 1xwiA1 PRO 352 HA -0.01 0.05 0.48 -0.51 4.44 4.45 1xwiA1 PRO 352 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.28 1xwiA1 PRO 352 HB3 -0.00 0.15 0.07 -0.04 2.02 2.20 1xwiA1 PRO 352 HG2 -0.00 0.06 0.08 -0.04 2.03 2.12 1xwiA1 PRO 352 HG3 -0.00 0.07 -0.13 -0.04 2.03 1.93 1xwiA1 PRO 352 HD2 -0.01 0.31 -0.03 -0.04 3.68 3.90 1xwiA1 PRO 352 HD3 -0.01 0.04 0.06 -0.04 3.65 3.70 1xwiA1 VAL 353 H -0.03 0.22 -0.34 -0.55 8.24 7.54 1xwiA1 VAL 353 HA -0.07 0.03 0.23 -0.75 4.13 3.57 1xwiA1 VAL 353 HB -0.05 0.12 0.12 -0.04 2.12 2.26 1xwiA1 VAL 353 HG13 -0.11 -0.00 -0.14 -0.04 0.97 0.67 1xwiA1 VAL 353 HG23 -0.07 -0.00 0.02 -0.04 0.95 0.86 1xwiA1 ARG 354 H -0.03 0.51 0.01 -0.55 8.46 8.40 1xwiA1 ARG 354 HA -0.03 -0.00 0.50 -0.75 4.34 4.05 1xwiA1 ARG 354 HB2 -0.02 0.07 0.20 -0.04 1.90 2.11 1xwiA1 ARG 354 HB3 -0.01 -0.05 -0.03 -0.04 1.80 1.67 1xwiA1 ARG 354 HG2 -0.02 -0.06 0.05 -0.04 1.67 1.60 1xwiA1 ARG 354 HG3 -0.02 0.24 0.07 -0.04 1.67 1.92 1xwiA1 ARG 354 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1xwiA1 ARG 354 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.11 1xwiA1 LYS 355 H -0.02 0.88 -0.02 -0.55 8.42 8.71 1xwiA1 LYS 355 HA -0.01 -0.03 0.40 -0.75 4.32 3.92 1xwiA1 LYS 355 HB2 -0.02 0.11 0.18 -0.04 1.87 2.09 1xwiA1 LYS 355 HB3 -0.04 -0.05 0.04 -0.04 1.79 1.70 1xwiA1 LYS 355 HG2 -0.02 -0.06 -0.01 -0.04 1.46 1.33 1xwiA1 LYS 355 HG3 -0.02 0.13 0.03 -0.04 1.46 1.56 1xwiA1 LYS 355 HD2 -0.02 0.02 -0.11 -0.04 1.69 1.54 1xwiA1 LYS 355 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 1xwiA1 LYS 355 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.85 1xwiA1 LYS 355 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 1xwiA1 VAL 356 H -0.01 0.65 -0.09 -0.55 8.24 8.24 1xwiA1 VAL 356 HA 0.07 -0.00 0.38 -0.75 4.13 3.82 1xwiA1 VAL 356 HB -0.04 0.07 0.16 -0.04 2.12 2.27 1xwiA1 VAL 356 HG13 0.10 -0.03 -0.12 -0.04 0.97 0.89 1xwiA1 VAL 356 HG23 0.06 0.03 0.05 -0.04 0.95 1.05 1xwiA1 GLN 357 H -0.05 0.61 -0.07 -0.55 8.47 8.42 1xwiA1 GLN 357 HA 0.07 0.01 0.57 -0.75 4.36 4.26 1xwiA1 GLN 357 HB2 -0.05 -0.10 0.15 -0.04 2.15 2.11 1xwiA1 GLN 357 HB3 -0.32 -0.01 0.12 -0.04 2.02 1.77 1xwiA1 GLN 357 HG2 -0.01 0.24 0.17 -0.04 2.40 2.75 1xwiA1 GLN 357 HG3 0.04 -0.07 -0.11 -0.04 2.39 2.21 1xwiA1 GLN 357 HE21 -0.05 -0.06 -0.06 -0.04 6.97 6.76 1xwiA1 GLN 357 HE22 -0.02 0.00 0.02 -0.04 7.69 7.66 1xwiA1 SER 358 H 0.06 0.43 -0.19 -0.55 8.46 8.21 1xwiA1 SER 358 HA 0.13 0.20 1.04 -0.75 4.49 5.10 1xwiA1 SER 358 HB2 0.05 -0.09 0.13 -0.04 3.95 4.00 1xwiA1 SER 358 HB3 0.06 -0.06 -0.01 -0.04 3.93 3.88 1xwiA1 ALA 359 H 0.06 0.32 -0.11 -0.55 8.40 8.12 1xwiA1 ALA 359 HA -0.04 -0.06 0.60 -0.75 4.34 4.09 1xwiA1 ALA 359 HB3 -0.33 0.06 0.14 -0.04 1.41 1.24 1xwiA1 THR 360 H 0.06 0.07 0.27 -0.55 8.28 8.13 1xwiA1 THR 360 HA 0.02 0.18 0.89 -0.75 4.39 4.73 1xwiA1 THR 360 HB -0.06 -0.06 0.13 -0.04 4.32 4.28 1xwiA1 THR 360 HG23 0.05 0.02 -0.01 -0.04 1.22 1.24 1xwiA1 HIS 361 H 0.06 0.09 0.20 -0.55 8.41 8.22 1xwiA1 HIS 361 HA 0.13 0.06 1.00 -0.75 4.63 5.07 1xwiA1 HIS 361 HB2 -0.02 0.13 -0.07 -0.04 3.26 3.26 1xwiA1 HIS 361 HB3 0.03 0.12 -0.19 -0.04 3.20 3.11 1xwiA1 HIS 361 HD2 0.03 0.06 -0.37 -0.04 6.97 6.65 1xwiA1 HIS 361 HE1 0.01 -0.07 -0.05 -0.04 7.75 7.60 1xwiA1 PHE 362 H 0.32 0.62 0.26 -0.55 8.34 8.99 1xwiA1 PHE 362 HA 0.06 0.20 0.79 -0.75 4.62 4.91 1xwiA1 PHE 362 HB2 0.04 -0.03 -0.16 -0.04 3.15 2.96 1xwiA1 PHE 362 HB3 0.04 -0.09 -0.21 -0.04 3.06 2.76 1xwiA1 PHE 362 HD2 0.04 -0.01 -0.69 -0.04 7.28 6.57 1xwiA1 PHE 362 HE2 0.08 -0.00 -0.26 -0.04 7.38 7.16 1xwiA1 PHE 362 HZ 0.16 0.08 -0.07 -0.04 7.32 7.45 1xwiA1 LYS 363 H 0.15 0.61 0.21 -0.55 8.42 8.83 1xwiA1 LYS 363 HA 0.09 0.22 0.91 -0.75 4.32 4.78 1xwiA1 LYS 363 HB2 0.04 -0.05 -0.26 -0.04 1.87 1.56 1xwiA1 LYS 363 HB3 0.05 -0.00 -0.04 -0.04 1.79 1.75 1xwiA1 LYS 363 HG2 0.03 0.13 -0.28 -0.04 1.46 1.31 1xwiA1 LYS 363 HG3 0.03 0.01 -0.05 -0.04 1.46 1.41 1xwiA1 LYS 363 HD2 0.01 -0.03 -0.16 -0.04 1.69 1.47 1xwiA1 LYS 363 HD3 0.01 -0.07 -0.11 -0.04 1.68 1.47 1xwiA1 LYS 363 HE2 0.01 0.05 0.02 -0.04 2.99 3.03 1xwiA1 LYS 363 HE3 0.01 -0.08 0.01 -0.04 2.99 2.89 1xwiA1 LYS 364 H 0.06 0.13 0.18 -0.55 8.42 8.23 1xwiA1 LYS 364 HA 0.05 0.33 0.69 -0.75 4.32 4.64 1xwiA1 LYS 364 HB2 0.03 -0.07 0.19 -0.04 1.87 1.97 1xwiA1 LYS 364 HB3 0.02 0.02 0.03 -0.04 1.79 1.82 1xwiA1 LYS 364 HG2 0.03 0.11 0.02 -0.04 1.46 1.58 1xwiA1 LYS 364 HG3 0.03 -0.05 0.07 -0.04 1.46 1.48 1xwiA1 LYS 364 HD2 0.02 -0.06 0.03 -0.04 1.69 1.64 1xwiA1 LYS 364 HD3 0.02 0.03 0.04 -0.04 1.68 1.72 1xwiA1 LYS 364 HE2 0.01 0.06 -0.01 -0.04 2.99 3.01 1xwiA1 LYS 364 HE3 0.01 -0.03 0.00 -0.04 2.99 2.94 1xwiA1 VAL 365 H 0.04 0.65 0.27 -0.55 8.24 8.65 1xwiA1 VAL 365 HA 0.02 0.09 0.56 -0.75 4.13 4.05 1xwiA1 VAL 365 HB 0.02 -0.04 0.07 -0.04 2.12 2.12 1xwiA1 VAL 365 HG13 0.03 0.02 -0.30 -0.04 0.97 0.68 1xwiA1 VAL 365 HG23 0.03 -0.00 -0.37 -0.04 0.95 0.57 1xwiA1 ARG 366 H 0.01 0.17 0.15 -0.55 8.46 8.23 1xwiA1 ARG 366 HA -0.00 0.14 0.79 -0.75 4.34 4.51 1xwiA1 ARG 366 HB2 -0.01 0.04 0.04 -0.04 1.90 1.92 1xwiA1 ARG 366 HB3 -0.01 -0.06 0.09 -0.04 1.80 1.78 1xwiA1 ARG 366 HG2 -0.02 -0.06 -0.07 -0.04 1.67 1.48 1xwiA1 ARG 366 HG3 -0.03 0.06 -0.36 -0.04 1.67 1.30 1xwiA1 ARG 366 HD2 -0.05 0.01 -0.21 -0.04 3.22 2.93 1xwiA1 ARG 366 HD3 -0.02 -0.00 -0.07 -0.04 3.22 3.09 1xwiA1 GLY 367 H -0.01 0.50 0.28 -0.55 8.43 8.66 1xwiA1 GLY 367 HA2 -0.01 0.06 0.52 -0.51 4.01 4.07 1xwiA1 GLY 367 HA3 0.00 0.08 0.25 -0.51 4.01 3.83 1xwiA1 PRO 368 HA -0.01 0.07 0.30 -0.51 4.44 4.29 1xwiA1 PRO 368 HB2 0.01 0.08 0.03 -0.04 2.28 2.36 1xwiA1 PRO 368 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 1xwiA1 PRO 368 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1xwiA1 PRO 368 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 1xwiA1 PRO 368 HD2 0.01 0.14 0.13 -0.04 3.68 3.92 1xwiA1 PRO 368 HD3 0.00 0.09 0.22 -0.04 3.65 3.93 1xwiA1 SER 369 H 0.03 0.68 0.39 -0.55 8.46 9.02 1xwiA1 SER 369 HA 0.06 0.05 0.59 -0.75 4.49 4.43 1xwiA1 SER 369 HB2 0.23 0.01 0.14 -0.04 3.95 4.28 1xwiA1 SER 369 HB3 0.13 0.45 0.28 -0.04 3.93 4.76 1xwiA1 ARG 370 H 0.04 0.16 0.18 -0.55 8.46 8.29 1xwiA1 ARG 370 HA 0.02 0.18 0.49 -0.75 4.34 4.28 1xwiA1 ARG 370 HB2 0.02 -0.05 0.08 -0.04 1.90 1.91 1xwiA1 ARG 370 HB3 0.02 0.00 0.09 -0.04 1.80 1.87 1xwiA1 ARG 370 HG2 0.02 0.06 0.03 -0.04 1.67 1.73 1xwiA1 ARG 370 HG3 0.03 0.01 0.08 -0.04 1.67 1.75 1xwiA1 ARG 370 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 1xwiA1 ARG 370 HD3 0.02 0.07 0.03 -0.04 3.22 3.30 1xwiA1 ALA 371 H 0.04 -0.05 -0.28 -0.55 8.40 7.56 1xwiA1 ALA 371 HA 0.01 0.14 0.27 -0.75 4.34 4.00 1xwiA1 ALA 371 HB3 0.01 -0.00 0.04 -0.04 1.41 1.41 1xwiA1 ASP 372 H 0.05 0.11 -0.29 -0.55 8.40 7.72 1xwiA1 ASP 372 HA 0.02 0.21 0.76 -0.75 4.63 4.87 1xwiA1 ASP 372 HB2 0.01 0.06 -0.27 -0.04 2.71 2.47 1xwiA1 ASP 372 HB3 0.06 -0.05 0.12 -0.04 2.70 2.79 1xwiA1 PRO 373 HA 0.03 0.17 0.39 -0.51 4.44 4.52 1xwiA1 PRO 373 HB2 0.02 0.02 0.06 -0.04 2.28 2.33 1xwiA1 PRO 373 HB3 0.02 0.10 0.06 -0.04 2.02 2.16 1xwiA1 PRO 373 HG2 0.02 0.00 -0.04 -0.04 2.03 1.96 1xwiA1 PRO 373 HG3 0.01 0.07 0.03 -0.04 2.03 2.10 1xwiA1 PRO 373 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 1xwiA1 PRO 373 HD3 0.02 0.25 0.06 -0.04 3.65 3.94 1xwiA1 ASN 374 H 0.04 0.04 -0.36 -0.55 8.53 7.71 1xwiA1 ASN 374 HA 0.03 0.13 0.66 -0.75 4.76 4.81 1xwiA1 ASN 374 HB2 0.04 -0.02 -0.01 -0.04 2.88 2.85 1xwiA1 ASN 374 HB3 0.04 0.00 0.04 -0.04 2.79 2.83 1xwiA1 ASN 374 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 1xwiA1 ASN 374 HD22 0.02 0.00 0.00 -0.04 7.74 7.72 1xwiA1 HIS 375 H 0.12 0.55 -0.24 -0.55 8.41 8.29 1xwiA1 HIS 375 HA 0.00 0.14 0.81 -0.75 4.63 4.83 1xwiA1 HIS 375 HB2 0.00 -0.05 -0.05 -0.04 3.26 3.12 1xwiA1 HIS 375 HB3 0.00 0.04 0.17 -0.04 3.20 3.38 1xwiA1 HIS 375 HD2 0.01 -0.10 -0.15 -0.04 6.97 6.68 1xwiA1 HIS 375 HE1 0.00 -0.03 0.00 -0.04 7.75 7.69 1xwiA1 LEU 376 H -0.30 0.16 0.13 -0.55 8.37 7.80 1xwiA1 LEU 376 HA -0.13 0.14 0.72 -0.75 4.35 4.32 1xwiA1 LEU 376 HB2 -0.12 -0.04 0.07 -0.04 1.64 1.51 1xwiA1 LEU 376 HB3 -0.09 0.06 -0.06 -0.04 1.64 1.51 1xwiA1 LEU 376 HG -0.05 0.03 -0.24 -0.04 1.64 1.33 1xwiA1 LEU 376 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.76 1xwiA1 LEU 376 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.71 1xwiA1 VAL 377 H -0.08 0.65 0.29 -0.55 8.24 8.56 1xwiA1 VAL 377 HA -0.07 0.10 0.80 -0.75 4.13 4.21 1xwiA1 VAL 377 HB 0.01 0.11 0.06 -0.04 2.12 2.26 1xwiA1 VAL 377 HG13 0.03 -0.04 -0.03 -0.04 0.97 0.90 1xwiA1 VAL 377 HG23 0.10 0.01 0.01 -0.04 0.95 1.02 1xwiA1 ASP 378 H 0.00 0.12 0.14 -0.55 8.40 8.11 1xwiA1 ASP 378 HA -0.02 0.18 0.19 -0.75 4.63 4.23 1xwiA1 ASP 378 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.72 1xwiA1 ASP 378 HB3 -0.00 0.03 0.03 -0.04 2.70 2.72 1xwiA1 ASP 379 H 0.01 0.02 -0.12 -0.55 8.40 7.77 1xwiA1 ASP 379 HA 0.01 0.20 0.76 -0.75 4.63 4.86 1xwiA1 ASP 379 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 1xwiA1 ASP 379 HB3 0.01 0.05 -0.23 -0.04 2.70 2.49 1xwiA1 LEU 380 H 0.02 0.14 0.12 -0.55 8.37 8.09 1xwiA1 LEU 380 HA 0.02 0.13 0.68 -0.75 4.35 4.43 1xwiA1 LEU 380 HB2 0.03 -0.00 -0.10 -0.04 1.64 1.53 1xwiA1 LEU 380 HB3 0.04 0.13 -0.02 -0.04 1.64 1.75 1xwiA1 LEU 380 HG 0.01 -0.17 -0.04 -0.04 1.64 1.40 1xwiA1 LEU 380 HD13 0.02 0.02 -0.22 -0.04 0.93 0.70 1xwiA1 LEU 380 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1xwiA1 LEU 381 H 0.05 0.66 0.18 -0.55 8.37 8.71 1xwiA1 LEU 381 HA 0.11 0.28 0.78 -0.75 4.35 4.76 1xwiA1 LEU 381 HB2 -0.04 -0.06 -0.08 -0.04 1.64 1.41 1xwiA1 LEU 381 HB3 0.05 -0.03 -0.20 -0.04 1.64 1.42 1xwiA1 LEU 381 HG 0.02 0.14 -0.40 -0.04 1.64 1.35 1xwiA1 LEU 381 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.69 1xwiA1 LEU 381 HD23 0.05 -0.02 -0.25 -0.04 0.89 0.63 1xwiA1 THR 382 H 0.24 0.31 0.13 -0.55 8.28 8.42 1xwiA1 THR 382 HA 0.21 0.25 0.85 -0.75 4.39 4.95 1xwiA1 THR 382 HB 0.09 -0.08 -0.21 -0.04 4.32 4.07 1xwiA1 THR 382 HG23 0.03 0.04 -0.12 -0.04 1.22 1.13 1xwiA1 PRO 383 HA -0.95 0.21 0.66 -0.51 4.44 3.85 1xwiA1 PRO 383 HB2 -0.16 -0.06 0.03 -0.04 2.28 2.04 1xwiA1 PRO 383 HB3 -0.37 0.07 0.09 -0.04 2.02 1.77 1xwiA1 PRO 383 HG2 -0.05 -0.02 0.03 -0.04 2.03 1.95 1xwiA1 PRO 383 HG3 -0.15 0.05 0.05 -0.04 2.03 1.94 1xwiA1 PRO 383 HD2 0.01 0.14 0.28 -0.04 3.68 4.07 1xwiA1 PRO 383 HD3 0.19 0.15 0.18 -0.04 3.65 4.13 1xwiA1 CYS 384 H -0.20 0.65 0.26 -0.55 8.50 8.66 1xwiA1 CYS 384 HA -0.07 0.02 0.26 -0.75 4.58 4.04 1xwiA1 CYS 384 HB2 -0.03 -0.09 0.01 -0.04 2.97 2.82 1xwiA1 CYS 384 HB3 -0.02 0.10 -0.20 -0.04 2.97 2.80 1xwiA1 SER 385 H -0.04 0.07 0.04 -0.55 8.46 7.98 1xwiA1 SER 385 HA -0.05 0.07 0.30 -0.75 4.49 4.06 1xwiA1 SER 385 HB2 -0.05 0.01 -0.02 -0.04 3.95 3.85 1xwiA1 SER 385 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.91 1xwiA1 PRO 386 HA -0.80 0.09 0.14 -0.51 4.44 3.36 1xwiA1 PRO 386 HB2 -0.14 -0.05 0.11 -0.04 2.28 2.16 1xwiA1 PRO 386 HB3 -0.25 0.03 0.05 -0.04 2.02 1.81 1xwiA1 PRO 386 HG2 -0.03 0.02 0.09 -0.04 2.03 2.06 1xwiA1 PRO 386 HG3 -0.00 0.05 0.11 -0.04 2.03 2.14 1xwiA1 PRO 386 HD2 -0.06 0.08 0.12 -0.04 3.68 3.78 1xwiA1 PRO 386 HD3 -0.04 0.10 0.22 -0.04 3.65 3.89 1xwiA1 GLY 387 H -0.12 0.06 -0.02 -0.55 8.43 7.81 1xwiA1 GLY 387 HA2 -0.11 0.16 0.91 -0.51 4.01 4.46 1xwiA1 GLY 387 HA3 -0.07 -0.06 0.32 -0.51 4.01 3.68 1xwiA1 ASP 388 H -0.05 0.30 0.20 -0.55 8.40 8.31 1xwiA1 ASP 388 HA -0.03 0.07 0.45 -0.75 4.63 4.37 1xwiA1 ASP 388 HB2 -0.03 0.07 -0.33 -0.04 2.71 2.38 1xwiA1 ASP 388 HB3 -0.02 0.07 -0.18 -0.04 2.70 2.54 1xwiA1 PRO 389 HA -0.00 0.01 0.53 -0.51 4.44 4.48 1xwiA1 PRO 389 HB2 0.00 0.06 0.17 -0.04 2.28 2.47 1xwiA1 PRO 389 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 1xwiA1 PRO 389 HG2 -0.01 0.05 0.10 -0.04 2.03 2.13 1xwiA1 PRO 389 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 1xwiA1 PRO 389 HD2 -0.01 0.14 0.17 -0.04 3.68 3.94 1xwiA1 PRO 389 HD3 -0.01 0.11 0.15 -0.04 3.65 3.86 1xwiA1 GLY 390 H 0.01 0.17 0.31 -0.55 8.43 8.37 1xwiA1 GLY 390 HA2 0.02 -0.03 0.30 -0.51 4.01 3.80 1xwiA1 GLY 390 HA3 0.02 0.15 0.44 -0.51 4.01 4.12 1xwiA1 ALA 391 H 0.01 0.38 -0.27 -0.55 8.40 7.98 1xwiA1 ALA 391 HA 0.06 0.10 0.20 -0.75 4.34 3.95 1xwiA1 ALA 391 HB3 -0.03 -0.02 -0.04 -0.04 1.41 1.28 1xwiA1 ILE 392 H 0.10 0.46 0.50 -0.55 8.25 8.77 1xwiA1 ILE 392 HA 0.11 -0.00 0.76 -0.75 4.18 4.29 1xwiA1 ILE 392 HB 0.09 0.11 0.20 -0.04 1.89 2.24 1xwiA1 ILE 392 HG12 0.05 0.03 0.02 -0.04 1.49 1.55 1xwiA1 ILE 392 HG13 0.04 -0.04 0.04 -0.04 1.21 1.21 1xwiA1 ILE 392 HG23 0.05 -0.04 -0.18 -0.04 0.93 0.72 1xwiA1 ILE 392 HD13 0.04 -0.01 0.05 -0.04 0.88 0.92 1xwiA1 GLU 393 H 0.08 0.09 0.19 -0.55 8.60 8.41 1xwiA1 GLU 393 HA -0.31 0.19 0.88 -0.75 4.29 4.30 1xwiA1 GLU 393 HB2 0.01 0.02 0.08 -0.04 2.09 2.15 1xwiA1 GLU 393 HB3 -0.01 -0.09 0.20 -0.04 1.99 2.05 1xwiA1 GLU 393 HG2 -0.16 -0.05 -0.27 -0.04 2.34 1.82 1xwiA1 GLU 393 HG3 -0.61 0.23 0.05 -0.04 2.34 1.97 1xwiA1 MET 394 H -0.08 0.68 0.31 -0.55 8.47 8.83 1xwiA1 MET 394 HA -0.05 -0.02 0.50 -0.75 4.52 4.19 1xwiA1 MET 394 HB2 -0.08 -0.02 -0.05 -0.04 2.15 1.96 1xwiA1 MET 394 HB3 -0.03 0.10 -0.14 -0.04 2.03 1.92 1xwiA1 MET 394 HG2 0.15 -0.04 -0.40 -0.04 2.63 2.30 1xwiA1 MET 394 HG3 -0.02 0.02 -0.46 -0.04 2.56 2.06 1xwiA1 MET 394 HE3 -0.15 -0.01 -0.27 -0.04 2.10 1.64 1xwiA1 THR 395 H -0.08 0.05 0.07 -0.55 8.28 7.77 1xwiA1 THR 395 HA 0.28 0.43 0.76 -0.75 4.39 5.11 1xwiA1 THR 395 HB -0.04 0.07 0.19 -0.04 4.32 4.50 1xwiA1 THR 395 HG23 -0.04 0.04 -0.05 -0.04 1.22 1.13 1xwiA1 TRP 396 H 0.30 0.34 0.13 -0.55 7.97 8.20 1xwiA1 TRP 396 HA -0.18 0.08 0.27 -0.75 4.62 4.04 1xwiA1 TRP 396 HB2 0.03 -0.01 0.06 -0.04 3.23 3.27 1xwiA1 TRP 396 HB3 0.16 0.24 0.09 -0.04 3.23 3.68 1xwiA1 TRP 396 HD1 0.08 0.24 0.21 -0.04 7.22 7.71 1xwiA1 TRP 396 HE1 0.03 0.05 0.09 -0.04 10.20 10.34 1xwiA1 TRP 396 HE3 -0.01 0.03 -0.27 -0.04 7.59 7.30 1xwiA1 TRP 396 HZ2 0.01 -0.01 0.00 -0.04 7.44 7.41 1xwiA1 TRP 396 HZ3 -0.00 -0.01 -0.06 -0.04 7.13 7.02 1xwiA1 TRP 396 HH2 0.00 -0.02 -0.02 -0.04 7.19 7.11 1xwiA1 MET 397 H -0.91 0.05 -0.32 -0.55 8.47 6.74 1xwiA1 MET 397 HA -0.57 0.09 0.35 -0.75 4.52 3.65 1xwiA1 MET 397 HB2 -0.42 -0.00 -0.09 -0.04 2.15 1.60 1xwiA1 MET 397 HB3 -0.47 0.01 0.08 -0.04 2.03 1.61 1xwiA1 MET 397 HG2 -2.10 -0.03 0.03 -0.04 2.63 0.49 1xwiA1 MET 397 HG3 -0.71 0.00 0.01 -0.04 2.56 1.82 1xwiA1 MET 397 HE3 -0.39 0.00 0.02 -0.04 2.10 1.69 1xwiA1 ASP 398 H -0.21 0.54 -0.45 -0.55 8.40 7.73 1xwiA1 ASP 398 HA -0.12 0.14 0.80 -0.75 4.63 4.69 1xwiA1 ASP 398 HB2 -0.13 0.06 -0.09 -0.04 2.71 2.50 1xwiA1 ASP 398 HB3 -0.10 -0.03 0.09 -0.04 2.70 2.63 1xwiA1 VAL 399 H -0.13 0.34 -0.19 -0.55 8.24 7.70 1xwiA1 VAL 399 HA -0.15 0.17 0.84 -0.75 4.13 4.23 1xwiA1 VAL 399 HB -0.12 0.03 0.10 -0.04 2.12 2.08 1xwiA1 VAL 399 HG13 -0.11 0.03 -0.16 -0.04 0.97 0.67 1xwiA1 VAL 399 HG23 -0.86 0.03 -0.25 -0.04 0.95 -0.18 1xwiA1 PRO 400 HA -0.00 0.05 0.44 -0.51 4.44 4.42 1xwiA1 PRO 400 HB2 -0.01 -0.07 -0.08 -0.04 2.28 2.08 1xwiA1 PRO 400 HB3 -0.01 -0.00 0.05 -0.04 2.02 2.02 1xwiA1 PRO 400 HG2 -0.02 0.05 0.03 -0.04 2.03 2.04 1xwiA1 PRO 400 HG3 -0.03 0.06 0.02 -0.04 2.03 2.05 1xwiA1 PRO 400 HD2 -0.05 0.06 0.14 -0.04 3.68 3.79 1xwiA1 PRO 400 HD3 -0.07 0.44 0.19 -0.04 3.65 4.17 1xwiA1 GLY 401 H 0.02 0.13 0.15 -0.55 8.43 8.19 1xwiA1 GLY 401 HA2 0.04 0.13 0.37 -0.51 4.01 4.04 1xwiA1 GLY 401 HA3 0.02 0.02 0.37 -0.51 4.01 3.91 1xwiA1 ASP 402 H 0.01 0.04 -0.14 -0.55 8.40 7.76 1xwiA1 ASP 402 HA 0.02 0.14 0.45 -0.75 4.63 4.49 1xwiA1 ASP 402 HB2 0.02 0.00 0.14 -0.04 2.71 2.83 1xwiA1 ASP 402 HB3 0.01 -0.04 0.08 -0.04 2.70 2.71 1xwiA1 LYS 403 H 0.01 0.65 -0.59 -0.55 8.42 7.93 1xwiA1 LYS 403 HA 0.02 0.30 1.35 -0.75 4.32 5.23 1xwiA1 LYS 403 HB2 -0.02 0.05 -0.01 -0.04 1.87 1.85 1xwiA1 LYS 403 HB3 0.00 -0.01 0.10 -0.04 1.79 1.85 1xwiA1 LYS 403 HG2 -0.00 -0.14 -0.19 -0.04 1.46 1.09 1xwiA1 LYS 403 HG3 -0.00 0.06 -0.04 -0.04 1.46 1.43 1xwiA1 LYS 403 HD2 0.02 0.01 -0.12 -0.04 1.69 1.56 1xwiA1 LYS 403 HD3 0.01 0.01 -0.40 -0.04 1.68 1.27 1xwiA1 LYS 403 HE2 0.01 -0.06 -0.09 -0.04 2.99 2.81 1xwiA1 LYS 403 HE3 0.01 0.07 -0.06 -0.04 2.99 2.97 1xwiA1 LEU 404 H 0.02 0.24 0.02 -0.55 8.37 8.10 1xwiA1 LEU 404 HA 0.06 0.12 0.42 -0.75 4.35 4.20 1xwiA1 LEU 404 HB2 0.04 0.03 0.08 -0.04 1.64 1.75 1xwiA1 LEU 404 HB3 0.04 0.01 0.13 -0.04 1.64 1.78 1xwiA1 LEU 404 HG 0.08 -0.10 -0.32 -0.04 1.64 1.25 1xwiA1 LEU 404 HD13 0.20 0.03 -0.03 -0.04 0.93 1.08 1xwiA1 LEU 404 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.84 1xwiA1 LEU 405 H 0.12 0.81 0.29 -0.55 8.37 9.04 1xwiA1 LEU 405 HA 0.05 0.12 0.71 -0.75 4.35 4.48 1xwiA1 LEU 405 HB2 0.05 -0.00 -0.09 -0.04 1.64 1.55 1xwiA1 LEU 405 HB3 0.07 -0.04 -0.03 -0.04 1.64 1.60 1xwiA1 LEU 405 HG 0.03 0.08 -0.23 -0.04 1.64 1.48 1xwiA1 LEU 405 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1xwiA1 LEU 405 HD23 0.03 -0.03 -0.16 -0.04 0.89 0.68 1xwiA1 GLU 406 H 0.05 0.11 -0.06 -0.55 8.60 8.15 1xwiA1 GLU 406 HA 0.05 0.10 0.70 -0.75 4.29 4.39 1xwiA1 GLU 406 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 1xwiA1 GLU 406 HB3 0.03 -0.05 0.06 -0.04 1.99 1.99 1xwiA1 GLU 406 HG2 0.01 0.16 -0.21 -0.04 2.34 2.26 1xwiA1 GLU 406 HG3 0.01 -0.07 -0.02 -0.04 2.34 2.22 1xwiA1 PRO 407 HA 0.00 0.07 0.45 -0.51 4.44 4.45 1xwiA1 PRO 407 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.26 1xwiA1 PRO 407 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1xwiA1 PRO 407 HG2 -0.01 -0.04 0.00 -0.04 2.03 1.94 1xwiA1 PRO 407 HG3 -0.02 0.03 0.05 -0.04 2.03 2.06 1xwiA1 PRO 407 HD2 0.01 0.06 0.28 -0.04 3.68 3.99 1xwiA1 PRO 407 HD3 0.00 0.22 0.25 -0.04 3.65 4.08 1xwiA1 VAL 408 H -0.00 0.07 0.10 -0.55 8.24 7.86 1xwiA1 VAL 408 HA 0.00 0.24 0.82 -0.75 4.13 4.44 1xwiA1 VAL 408 HB 0.01 0.17 -0.22 -0.04 2.12 2.04 1xwiA1 VAL 408 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 1xwiA1 VAL 408 HG23 -0.01 0.00 -0.21 -0.04 0.95 0.70 1xwiA1 VAL 409 H 0.00 0.32 0.19 -0.55 8.24 8.21 1xwiA1 VAL 409 HA -0.01 -0.00 0.48 -0.75 4.13 3.84 1xwiA1 VAL 409 HB 0.02 0.08 0.09 -0.04 2.12 2.27 1xwiA1 VAL 409 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.74 1xwiA1 VAL 409 HG23 0.01 0.04 0.07 -0.04 0.95 1.02 1xwiA1 SER 410 H -0.02 0.10 0.24 -0.55 8.46 8.23 1xwiA1 SER 410 HA -0.05 0.19 0.95 -0.75 4.49 4.83 1xwiA1 SER 410 HB2 -0.04 -0.06 0.15 -0.04 3.95 3.96 1xwiA1 SER 410 HB3 -0.03 0.27 0.01 -0.04 3.93 4.14 1xwiA1 MET 411 H -0.09 0.25 0.11 -0.55 8.47 8.20 1xwiA1 MET 411 HA -0.14 0.10 0.48 -0.75 4.52 4.20 1xwiA1 MET 411 HB2 -0.17 -0.02 0.14 -0.04 2.15 2.07 1xwiA1 MET 411 HB3 -0.10 0.04 0.12 -0.04 2.03 2.04 1xwiA1 MET 411 HG2 -0.12 0.03 -0.01 -0.04 2.63 2.50 1xwiA1 MET 411 HG3 -0.11 -0.00 -0.14 -0.04 2.56 2.27 1xwiA1 MET 411 HE3 -0.19 -0.01 0.10 -0.04 2.10 1.96 1xwiA1 SER 412 H -0.06 0.08 -0.19 -0.55 8.46 7.75 1xwiA1 SER 412 HA -0.05 0.15 0.49 -0.75 4.49 4.33 1xwiA1 SER 412 HB2 -0.03 0.07 0.06 -0.04 3.95 4.00 1xwiA1 SER 412 HB3 -0.04 -0.00 0.04 -0.04 3.93 3.88 1xwiA1 ASP 413 H -0.03 -0.02 -0.18 -0.55 8.40 7.62 1xwiA1 ASP 413 HA -0.02 0.07 0.52 -0.75 4.63 4.45 1xwiA1 ASP 413 HB2 -0.02 0.13 0.21 -0.04 2.71 2.99 1xwiA1 ASP 413 HB3 -0.01 0.11 0.09 -0.04 2.70 2.85 1xwiA1 MET 414 H -0.05 0.30 -0.25 -0.55 8.47 7.92 1xwiA1 MET 414 HA 0.02 0.07 0.24 -0.75 4.52 4.10 1xwiA1 MET 414 HB2 -0.12 -0.02 0.11 -0.04 2.15 2.08 1xwiA1 MET 414 HB3 -0.04 0.01 -0.02 -0.04 2.03 1.93 1xwiA1 MET 414 HG2 -0.02 0.02 -0.06 -0.04 2.63 2.53 1xwiA1 MET 414 HG3 -0.08 -0.06 -0.09 -0.04 2.56 2.29 1xwiA1 MET 414 HE3 0.20 -0.01 -0.14 -0.04 2.10 2.11 1xwiA1 LEU 415 H -0.07 0.49 0.01 -0.55 8.37 8.25 1xwiA1 LEU 415 HA -0.05 0.01 0.46 -0.75 4.35 4.02 1xwiA1 LEU 415 HB2 -0.05 0.06 0.15 -0.04 1.64 1.76 1xwiA1 LEU 415 HB3 -0.04 -0.02 0.01 -0.04 1.64 1.56 1xwiA1 LEU 415 HG -0.10 -0.02 0.11 -0.04 1.64 1.59 1xwiA1 LEU 415 HD13 -0.08 -0.02 -0.05 -0.04 0.93 0.74 1xwiA1 LEU 415 HD23 -0.09 -0.00 -0.01 -0.04 0.89 0.75 1xwiA1 ARG 416 H -0.02 0.56 -0.26 -0.55 8.46 8.19 1xwiA1 ARG 416 HA -0.00 0.01 0.45 -0.75 4.34 4.04 1xwiA1 ARG 416 HB2 -0.01 0.08 0.10 -0.04 1.90 2.03 1xwiA1 ARG 416 HB3 -0.00 0.06 0.09 -0.04 1.80 1.91 1xwiA1 ARG 416 HG2 0.00 -0.00 -0.02 -0.04 1.67 1.60 1xwiA1 ARG 416 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.57 1xwiA1 ARG 416 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1xwiA1 ARG 416 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1xwiA1 SER 417 H 0.01 0.48 -0.02 -0.55 8.46 8.38 1xwiA1 SER 417 HA 0.02 0.01 0.38 -0.75 4.49 4.15 1xwiA1 SER 417 HB2 0.04 0.11 0.15 -0.04 3.95 4.22 1xwiA1 SER 417 HB3 0.04 -0.06 0.06 -0.04 3.93 3.93 1xwiA1 LEU 418 H 0.02 0.54 -0.17 -0.55 8.37 8.21 1xwiA1 LEU 418 HA 0.04 -0.00 0.36 -0.75 4.35 4.00 1xwiA1 LEU 418 HB2 -0.01 -0.05 0.04 -0.04 1.64 1.58 1xwiA1 LEU 418 HB3 -0.02 0.06 0.19 -0.04 1.64 1.81 1xwiA1 LEU 418 HG -0.04 0.02 -0.15 -0.04 1.64 1.42 1xwiA1 LEU 418 HD13 -0.22 0.02 0.04 -0.04 0.93 0.72 1xwiA1 LEU 418 HD23 -0.12 -0.00 -0.04 -0.04 0.89 0.68 1xwiA1 SER 419 H 0.01 0.66 -0.05 -0.55 8.46 8.54 1xwiA1 SER 419 HA 0.04 0.00 0.37 -0.75 4.49 4.15 1xwiA1 SER 419 HB2 0.01 -0.11 0.11 -0.04 3.95 3.92 1xwiA1 SER 419 HB3 0.00 0.05 0.15 -0.04 3.93 4.09 1xwiA1 ASN 420 H 0.03 0.36 -0.56 -0.55 8.53 7.82 1xwiA1 ASN 420 HA 0.03 0.11 0.89 -0.75 4.76 5.04 1xwiA1 ASN 420 HB2 0.02 0.04 0.09 -0.04 2.88 2.99 1xwiA1 ASN 420 HB3 0.02 -0.11 0.18 -0.04 2.79 2.84 1xwiA1 ASN 420 HD21 0.01 -0.09 -0.07 -0.04 7.03 6.84 1xwiA1 ASN 420 HD22 0.01 -0.04 -0.10 -0.04 7.74 7.57 1xwiA1 THR 421 H 0.09 0.64 -0.33 -0.55 8.28 8.13 1xwiA1 THR 421 HA 0.06 0.04 0.96 -0.75 4.39 4.70 1xwiA1 THR 421 HB 0.16 0.04 0.08 -0.04 4.32 4.56 1xwiA1 THR 421 HG23 0.10 -0.03 -0.14 -0.04 1.22 1.12 1xwiA1 LYS 422 H 0.03 0.09 0.12 -0.55 8.42 8.11 1xwiA1 LYS 422 HA 0.04 0.21 0.79 -0.75 4.32 4.61 1xwiA1 LYS 422 HB2 -0.01 -0.06 0.09 -0.04 1.87 1.85 1xwiA1 LYS 422 HB3 -0.04 0.05 0.05 -0.04 1.79 1.82 1xwiA1 LYS 422 HG2 0.03 0.01 0.00 -0.04 1.46 1.46 1xwiA1 LYS 422 HG3 0.04 0.03 -0.22 -0.04 1.46 1.27 1xwiA1 LYS 422 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 1xwiA1 LYS 422 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 1xwiA1 LYS 422 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.91 1xwiA1 LYS 422 HE3 0.03 0.06 -0.03 -0.04 2.99 3.00 1xwiA1 PRO 423 HA -0.51 -0.06 0.54 -0.51 4.44 3.90 1xwiA1 PRO 423 HB2 -0.26 0.07 0.02 -0.04 2.28 2.07 1xwiA1 PRO 423 HB3 -0.78 0.06 -0.02 -0.04 2.02 1.24 1xwiA1 PRO 423 HG2 -0.17 -0.03 0.03 -0.04 2.03 1.82 1xwiA1 PRO 423 HG3 -0.25 0.11 0.03 -0.04 2.03 1.87 1xwiA1 PRO 423 HD2 -0.12 0.06 0.23 -0.04 3.68 3.81 1xwiA1 PRO 423 HD3 -0.48 0.23 0.16 -0.04 3.65 3.52 1xwiA1 THR 424 H -0.13 -0.02 0.24 -0.55 8.28 7.83 1xwiA1 THR 424 HA -0.05 0.21 0.57 -0.75 4.39 4.36 1xwiA1 THR 424 HB -0.04 -0.09 0.17 -0.04 4.32 4.31 1xwiA1 THR 424 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 1xwiA1 VAL 425 H -0.06 0.08 0.06 -0.55 8.24 7.77 1xwiA1 VAL 425 HA 0.01 0.08 0.70 -0.75 4.13 4.17 1xwiA1 VAL 425 HB -0.01 0.09 0.16 -0.04 2.12 2.33 1xwiA1 VAL 425 HG13 0.04 0.01 -0.02 -0.04 0.97 0.97 1xwiA1 VAL 425 HG23 0.00 -0.02 0.02 -0.04 0.95 0.91 1xwiA1 ASN 426 H 0.03 0.07 0.20 -0.55 8.53 8.29 1xwiA1 ASN 426 HA 0.00 0.36 0.96 -0.75 4.76 5.34 1xwiA1 ASN 426 HB2 0.03 -0.10 0.20 -0.04 2.88 2.96 1xwiA1 ASN 426 HB3 0.01 0.19 0.00 -0.04 2.79 2.96 1xwiA1 ASN 426 HD21 0.06 0.02 0.03 -0.04 7.03 7.10 1xwiA1 ASN 426 HD22 0.02 0.14 0.02 -0.04 7.74 7.88 1xwiA1 GLU 427 H 0.03 0.25 0.17 -0.55 8.60 8.50 1xwiA1 GLU 427 HA 0.02 0.10 0.36 -0.75 4.29 4.03 1xwiA1 GLU 427 HB2 0.03 0.07 0.17 -0.04 2.09 2.31 1xwiA1 GLU 427 HB3 0.04 0.01 0.08 -0.04 1.99 2.08 1xwiA1 GLU 427 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.27 1xwiA1 GLU 427 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1xwiA1 HIS 428 H 0.12 0.13 -0.09 -0.55 8.41 8.02 1xwiA1 HIS 428 HA -0.03 0.11 0.46 -0.75 4.63 4.42 1xwiA1 HIS 428 HB2 -0.02 0.04 0.10 -0.04 3.26 3.34 1xwiA1 HIS 428 HB3 -0.01 -0.00 0.05 -0.04 3.20 3.19 1xwiA1 HIS 428 HD2 -0.03 0.00 -0.11 -0.04 6.97 6.79 1xwiA1 HIS 428 HE1 -0.09 0.04 0.01 -0.04 7.75 7.67 1xwiA1 ASP 429 H 0.04 0.13 -0.32 -0.55 8.40 7.70 1xwiA1 ASP 429 HA -0.08 0.09 0.52 -0.75 4.63 4.40 1xwiA1 ASP 429 HB2 0.05 0.20 0.20 -0.04 2.71 3.12 1xwiA1 ASP 429 HB3 0.09 0.02 0.06 -0.04 2.70 2.84 1xwiA1 LEU 430 H 0.02 0.38 -0.04 -0.55 8.37 8.17 1xwiA1 LEU 430 HA 0.08 0.04 0.32 -0.75 4.35 4.04 1xwiA1 LEU 430 HB2 0.03 0.05 0.10 -0.04 1.64 1.78 1xwiA1 LEU 430 HB3 0.05 0.00 0.06 -0.04 1.64 1.71 1xwiA1 LEU 430 HG 0.06 -0.06 0.01 -0.04 1.64 1.61 1xwiA1 LEU 430 HD13 0.04 0.01 -0.17 -0.04 0.93 0.76 1xwiA1 LEU 430 HD23 0.12 -0.00 0.02 -0.04 0.89 0.99 1xwiA1 LEU 431 H -0.05 0.53 -0.19 -0.55 8.37 8.11 1xwiA1 LEU 431 HA -0.04 0.04 0.53 -0.75 4.35 4.12 1xwiA1 LEU 431 HB2 -0.08 0.06 0.17 -0.04 1.64 1.75 1xwiA1 LEU 431 HB3 -0.07 -0.00 -0.00 -0.04 1.64 1.52 1xwiA1 LEU 431 HG -0.01 0.04 0.03 -0.04 1.64 1.66 1xwiA1 LEU 431 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1xwiA1 LEU 431 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 1xwiA1 LYS 432 H -0.30 0.55 -0.07 -0.55 8.42 8.05 1xwiA1 LYS 432 HA -0.32 -0.00 0.42 -0.75 4.32 3.67 1xwiA1 LYS 432 HB2 -0.68 0.10 0.20 -0.04 1.87 1.45 1xwiA1 LYS 432 HB3 -0.55 0.06 0.15 -0.04 1.79 1.41 1xwiA1 LYS 432 HG2 -2.25 -0.05 -0.03 -0.04 1.46 -0.91 1xwiA1 LYS 432 HG3 -0.86 -0.03 0.10 -0.04 1.46 0.63 1xwiA1 LYS 432 HD2 -0.68 0.00 0.01 -0.04 1.69 0.98 1xwiA1 LYS 432 HD3 -0.52 0.01 0.04 -0.04 1.68 1.17 1xwiA1 LYS 432 HE2 -0.76 -0.03 -0.02 -0.04 2.99 2.14 1xwiA1 LYS 432 HE3 -0.25 0.01 -0.01 -0.04 2.99 2.70 1xwiA1 LEU 433 H 0.03 0.48 -0.28 -0.55 8.37 8.04 1xwiA1 LEU 433 HA 0.42 -0.01 0.53 -0.75 4.35 4.54 1xwiA1 LEU 433 HB2 0.17 0.12 0.11 -0.04 1.64 2.01 1xwiA1 LEU 433 HB3 0.28 -0.03 -0.05 -0.04 1.64 1.79 1xwiA1 LEU 433 HG 0.55 -0.00 -0.01 -0.04 1.64 2.13 1xwiA1 LEU 433 HD13 0.28 0.00 -0.12 -0.04 0.93 1.05 1xwiA1 LEU 433 HD23 0.45 0.01 -0.09 -0.04 0.89 1.22 1xwiA1 LYS 434 H 0.01 0.44 -0.06 -0.55 8.42 8.26 1xwiA1 LYS 434 HA 0.00 0.02 0.47 -0.75 4.32 4.05 1xwiA1 LYS 434 HB2 -0.04 0.01 0.15 -0.04 1.87 1.96 1xwiA1 LYS 434 HB3 -0.02 0.04 0.15 -0.04 1.79 1.92 1xwiA1 LYS 434 HG2 -0.01 -0.01 -0.11 -0.04 1.46 1.29 1xwiA1 LYS 434 HG3 -0.03 -0.02 0.07 -0.04 1.46 1.45 1xwiA1 LYS 434 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 1xwiA1 LYS 434 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 1xwiA1 LYS 434 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1xwiA1 LYS 434 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1xwiA1 LYS 435 H 0.01 0.52 -0.13 -0.55 8.42 8.26 1xwiA1 LYS 435 HA -0.00 -0.03 0.35 -0.75 4.32 3.89 1xwiA1 LYS 435 HB2 -0.06 0.04 0.11 -0.04 1.87 1.92 1xwiA1 LYS 435 HB3 -0.01 0.16 0.12 -0.04 1.79 2.03 1xwiA1 LYS 435 HG2 -0.06 -0.00 -0.01 -0.04 1.46 1.34 1xwiA1 LYS 435 HG3 -0.03 -0.02 -0.03 -0.04 1.46 1.33 1xwiA1 LYS 435 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.60 1xwiA1 LYS 435 HD3 -0.05 -0.00 0.00 -0.04 1.68 1.58 1xwiA1 LYS 435 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1xwiA1 LYS 435 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1xwiA1 PHE 436 H 0.31 0.33 -0.19 -0.55 8.34 8.23 1xwiA1 PHE 436 HA 0.25 0.05 0.27 -0.75 4.62 4.43 1xwiA1 PHE 436 HB2 0.38 -0.07 -0.01 -0.04 3.15 3.41 1xwiA1 PHE 436 HB3 0.26 0.09 0.04 -0.04 3.06 3.40 1xwiA1 PHE 436 HD2 -0.00 -0.00 -0.33 -0.04 7.28 6.91 1xwiA1 PHE 436 HE2 -0.66 0.08 -0.17 -0.04 7.38 6.59 1xwiA1 PHE 436 HZ -0.37 0.03 -0.13 -0.04 7.32 6.81 1xwiA1 THR 437 H 0.32 0.40 -0.24 -0.55 8.28 8.21 1xwiA1 THR 437 HA 0.19 0.04 0.33 -0.75 4.39 4.19 1xwiA1 THR 437 HB 0.10 0.09 0.10 -0.04 4.32 4.57 1xwiA1 THR 437 HG23 0.19 -0.02 -0.01 -0.04 1.22 1.34 1xwiA1 GLU 438 H 0.03 0.49 -0.17 -0.55 8.60 8.41 1xwiA1 GLU 438 HA -0.02 0.03 0.57 -0.75 4.29 4.11 1xwiA1 GLU 438 HB2 -0.02 0.12 0.20 -0.04 2.09 2.35 1xwiA1 GLU 438 HB3 -0.05 -0.03 0.09 -0.04 1.99 1.96 1xwiA1 GLU 438 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.26 1xwiA1 GLU 438 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 1xwiA1 ASP 439 H -0.10 0.53 0.13 -0.55 8.40 8.40 1xwiA1 ASP 439 HA -0.22 0.06 0.12 -0.75 4.63 3.84 1xwiA1 ASP 439 HB2 -0.30 -0.02 0.14 -0.04 2.71 2.48 1xwiA1 ASP 439 HB3 -0.16 -0.08 0.09 -0.04 2.70 2.51 1xwiA1 PHE 440 H -0.16 0.24 -0.82 -0.55 8.34 7.05 1xwiA1 PHE 440 HA -0.15 -0.03 0.36 -0.75 4.62 4.05 1xwiA1 PHE 440 HB2 -0.83 0.19 -0.03 -0.04 3.15 2.44 1xwiA1 PHE 440 HB3 -0.36 -0.04 -0.10 -0.04 3.06 2.52 1xwiA1 PHE 440 HD2 -0.38 -0.13 -0.04 -0.04 7.28 6.68 1xwiA1 PHE 440 HE2 0.04 -0.09 -0.01 -0.04 7.38 7.27 1xwiA1 PHE 440 HZ 0.04 -0.07 0.01 -0.04 7.32 7.26 1xwiA1 GLY 441 H -0.08 0.21 0.03 -0.55 8.43 8.04 1xwiA1 GLY 441 HA2 0.02 0.12 0.45 -0.51 4.01 4.09 1xwiA1 GLY 441 HA3 0.01 0.01 0.54 -0.51 4.01 4.07 1xwiA1 GLN 442 H 0.05 0.08 0.20 -0.55 8.47 8.25 1xwiA1 GLN 442 HA 0.07 0.10 0.78 -0.75 4.36 4.56 1xwiA1 GLN 442 HB2 0.06 -0.06 0.19 -0.04 2.15 2.29 1xwiA1 GLN 442 HB3 0.08 0.23 0.11 -0.04 2.02 2.39 1xwiA1 GLN 442 HG2 0.03 -0.02 0.18 -0.04 2.40 2.55 1xwiA1 GLN 442 HG3 0.10 -0.02 0.14 -0.04 2.39 2.56 1xwiA1 GLN 442 HE21 0.07 -0.07 0.06 -0.04 6.97 6.99 1xwiA1 GLN 442 HE22 0.06 -0.06 0.06 -0.04 7.69 7.70 1xwiA1 GLU 443 H 0.10 0.21 0.08 -0.55 8.60 8.43 1xwiA1 GLU 443 HA 0.09 0.08 0.32 -0.75 4.29 4.03 1xwiA1 GLU 443 HB2 0.09 0.13 0.27 -0.04 2.09 2.53 1xwiA1 GLU 443 HB3 0.08 -0.05 0.18 -0.04 1.99 2.16 1xwiA1 GLU 443 HG2 0.13 0.01 0.08 -0.04 2.34 2.52 1xwiA1 GLU 443 HG3 0.14 0.08 0.02 -0.04 2.34 2.53 1xwiA1 GLY 444 H 0.07 0.14 -0.19 -0.55 8.43 7.90 1xwiA1 GLY 444 HA2 0.10 0.17 0.62 -0.51 4.01 4.39 1xwiA1 GLY 444 HA3 0.18 0.33 0.06 -0.51 4.01 4.07