============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TRP 7 1.040 -72.621 -9.219 64.603 -99.200 -91.000 TRP6 7 1.020 -74.746 -8.701 63.712 -99.200 -91.000 PHE 8 1.000 -78.023 -12.009 64.464 -99.200 -91.000 PHE 11 1.000 -80.179 -22.311 70.129 -99.200 -91.000 TRP 22 1.040 -79.968 -14.204 51.607 -99.200 -91.000 TRP6 22 1.020 -82.315 -14.094 51.393 -99.200 -91.000 TRP 28 1.040 -86.401 -11.313 64.238 -99.200 -91.000 TRP6 28 1.020 -88.688 -10.705 64.235 -99.200 -91.000 TYR 32 0.840 -79.727 -5.949 68.423 -99.200 -91.000 TYR 40 0.840 -65.913 -4.250 63.463 -99.200 -91.000 TYR 41 0.840 -69.856 -1.262 62.740 -99.200 -91.000 PHE 53 1.000 -85.249 13.215 48.676 -99.200 -91.000 TYR 58 0.840 -96.084 14.298 52.987 -99.200 -91.000 HIS 61 0.900 -99.204 18.593 58.916 -99.200 -91.000 TYR 62 0.840 -96.258 13.204 58.709 -99.200 -91.000 PHE 66 1.000 -86.352 11.297 59.737 -99.200 -91.000 HIS 73 0.900 -85.248 6.821 69.944 -99.200 -91.000 PHE 74 1.000 -79.274 6.921 61.676 -99.200 -91.000 HIS 78 0.900 -70.819 4.097 66.504 -99.200 -91.000 PHE 82 1.000 -79.770 13.201 61.743 -99.200 -91.000 TYR 83 0.840 -75.903 13.211 53.645 -99.200 -91.000 PHE 103 1.000 -79.374 20.012 61.447 -99.200 -91.000 PHE 106 1.000 -77.065 19.033 49.835 -99.200 -91.000 HIS 122 0.900 -77.488 15.776 46.749 -99.200 -91.000 HIS 126 0.900 -73.176 15.448 49.255 -99.200 -91.000 HIS 129 0.900 -65.816 10.665 47.289 -99.200 -91.000 PHE 133 1.000 -71.733 0.650 56.914 -99.200 -91.000 PHE 135 1.000 -79.457 2.058 57.665 -99.200 -91.000 PHE 143 1.000 -85.036 6.789 63.455 -99.200 -91.000 PHE 147 1.000 -82.644 1.813 61.948 -99.200 -91.000 TRP 162 1.040 -101.280 -6.143 56.347 -99.200 -91.000 TRP6 162 1.020 -102.696 -5.567 58.140 -99.200 -91.000 TRP 163 1.040 -97.916 -7.469 53.264 -99.200 -91.000 TRP6 163 1.020 -99.970 -8.385 52.546 -99.200 -91.000 TYR 164 0.840 -92.576 -12.422 61.218 -99.200 -91.000 PHE 171 1.000 -94.641 -12.225 51.080 -99.200 -91.000 TYR 173 0.840 -93.116 -10.260 46.297 -99.200 -91.000 TYR 182 0.840 -94.028 -11.166 36.676 -99.200 -91.000 PHE 185 1.000 -99.457 -14.671 42.142 -99.200 -91.000 PHE 190 1.000 -87.262 -13.181 54.513 -99.200 -91.000 TYR 191 0.840 -94.492 -6.202 50.169 -99.200 -91.000 TYR 192 0.840 -86.837 -7.972 51.542 -99.200 -91.000 PHE 197 1.000 -84.079 2.526 50.001 -99.200 -91.000 PHE 212 1.000 -84.018 7.437 36.850 -99.200 -91.000 TRP 227 1.040 -98.969 -2.324 47.124 -99.200 -91.000 TRP6 227 1.020 -100.631 -1.015 48.170 -99.200 -91.000 HIS 228 0.900 -97.294 4.442 43.310 -99.200 -91.000 HIS 232 0.900 -90.612 -0.318 40.019 -99.200 -91.000 TYR 236 0.840 -81.351 -3.827 44.218 -99.200 -91.000 PHE 237 1.000 -83.524 -4.573 49.261 -99.200 -91.000 TYR 250 0.840 -84.328 -2.569 63.962 -99.200 -91.000 TYR 253 0.840 -95.354 5.127 57.453 -99.200 -91.000 HIS 254 0.900 -101.173 0.383 59.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vxmD1 LYS 82 HA 0.04 -0.07 0.18 -0.75 4.32 3.71 2vxmD1 LYS 82 HB2 0.03 0.01 0.02 -0.04 1.87 1.89 2vxmD1 LYS 82 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 2vxmD1 LYS 82 HG2 0.01 -0.02 -0.58 -0.04 1.46 0.82 2vxmD1 LYS 82 HG3 0.03 0.02 -0.11 -0.04 1.46 1.37 2vxmD1 LYS 82 HD2 0.03 0.03 -0.05 -0.04 1.69 1.65 2vxmD1 LYS 82 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.55 2vxmD1 LYS 82 HE2 0.03 -0.10 -0.16 -0.04 2.99 2.72 2vxmD1 LYS 82 HE3 0.04 0.05 -0.08 -0.04 2.99 2.96 2vxmD1 LEU 83 H -0.10 0.14 -0.01 -0.55 8.37 7.85 2vxmD1 LEU 83 HA -0.25 0.14 0.70 -0.75 4.35 4.19 2vxmD1 LEU 83 HB2 -1.49 0.03 0.03 -0.04 1.64 0.17 2vxmD1 LEU 83 HB3 -0.44 -0.03 0.15 -0.04 1.64 1.29 2vxmD1 LEU 83 HG -0.06 0.04 -0.16 -0.04 1.64 1.41 2vxmD1 LEU 83 HD13 -0.26 -0.01 -0.08 -0.04 0.93 0.54 2vxmD1 LEU 83 HD23 -0.73 -0.01 -0.04 -0.04 0.89 0.07 2vxmD1 LYS 84 H -0.02 0.28 0.01 -0.55 8.42 8.13 2vxmD1 LYS 84 HA 0.04 0.03 0.32 -0.75 4.32 3.95 2vxmD1 LYS 84 HB2 0.01 0.08 0.10 -0.04 1.87 2.02 2vxmD1 LYS 84 HB3 0.02 -0.10 -0.12 -0.04 1.79 1.54 2vxmD1 LYS 84 HG2 0.00 -0.00 0.00 -0.04 1.46 1.43 2vxmD1 LYS 84 HG3 0.02 -0.03 0.06 -0.04 1.46 1.46 2vxmD1 LYS 84 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 2vxmD1 LYS 84 HD3 0.00 0.06 0.02 -0.04 1.68 1.72 2vxmD1 LYS 84 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 2vxmD1 LYS 84 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2vxmD1 LEU 85 H 0.07 0.13 0.18 -0.55 8.37 8.21 2vxmD1 LEU 85 HA 0.38 0.15 0.42 -0.75 4.35 4.54 2vxmD1 LEU 85 HB2 0.09 0.07 0.19 -0.04 1.64 1.95 2vxmD1 LEU 85 HB3 -0.02 -0.07 0.18 -0.04 1.64 1.69 2vxmD1 LEU 85 HG -0.10 0.08 0.04 -0.04 1.64 1.61 2vxmD1 LEU 85 HD13 -0.28 -0.01 -0.30 -0.04 0.93 0.30 2vxmD1 LEU 85 HD23 -0.14 -0.00 0.08 -0.04 0.89 0.79 2vxmD1 SER 86 H -0.04 0.10 -0.15 -0.55 8.46 7.83 2vxmD1 SER 86 HA -0.17 0.10 0.65 -0.75 4.49 4.33 2vxmD1 SER 86 HB2 -0.05 -0.02 0.09 -0.04 3.95 3.93 2vxmD1 SER 86 HB3 -0.07 0.07 0.24 -0.04 3.93 4.13 2vxmD1 ASP 87 H 0.10 0.51 -0.74 -0.55 8.40 7.73 2vxmD1 ASP 87 HA 0.05 0.11 0.67 -0.75 4.63 4.71 2vxmD1 ASP 87 HB2 0.22 0.19 -0.03 -0.04 2.71 3.04 2vxmD1 ASP 87 HB3 0.08 -0.06 0.05 -0.04 2.70 2.74 2vxmD1 TRP 88 H -0.09 0.26 0.06 -0.55 7.97 7.64 2vxmD1 TRP 88 HA 0.02 0.10 0.74 -0.75 4.62 4.73 2vxmD1 TRP 88 HB2 0.05 -0.23 0.18 -0.04 3.23 3.19 2vxmD1 TRP 88 HB3 0.02 0.06 -0.13 -0.04 3.23 3.13 2vxmD1 TRP 88 HD1 -0.01 -0.05 -0.05 -0.04 7.22 7.07 2vxmD1 TRP 88 HE1 0.07 -0.02 0.05 -0.04 10.20 10.25 2vxmD1 TRP 88 HE3 -0.02 -0.24 0.06 -0.04 7.59 7.35 2vxmD1 TRP 88 HZ2 0.19 0.01 0.04 -0.04 7.44 7.64 2vxmD1 TRP 88 HZ3 -0.09 -0.02 0.02 -0.04 7.13 7.00 2vxmD1 TRP 88 HH2 0.29 0.04 0.02 -0.04 7.19 7.50 2vxmD1 PHE 89 H -0.23 0.07 0.07 -0.55 8.34 7.71 2vxmD1 PHE 89 HA -0.28 0.47 1.30 -0.75 4.62 5.35 2vxmD1 PHE 89 HB2 -1.24 0.07 0.02 -0.04 3.15 1.97 2vxmD1 PHE 89 HB3 -0.46 -0.06 -0.01 -0.04 3.06 2.49 2vxmD1 PHE 89 HD2 -1.18 -0.04 -0.08 -0.04 7.28 5.94 2vxmD1 PHE 89 HE2 0.01 0.02 -0.07 -0.04 7.38 7.29 2vxmD1 PHE 89 HZ 0.10 -0.01 -0.47 -0.04 7.32 6.90 2vxmD1 ASN 90 H 0.03 0.82 0.19 -0.55 8.53 9.02 2vxmD1 ASN 90 HA 0.01 0.13 0.73 -0.75 4.76 4.88 2vxmD1 ASN 90 HB2 -0.02 0.03 -0.19 -0.04 2.88 2.66 2vxmD1 ASN 90 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.78 2vxmD1 ASN 90 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 2vxmD1 ASN 90 HD22 -0.02 0.03 -0.06 -0.04 7.74 7.65 2vxmD1 PRO 91 HA 0.22 0.15 0.56 -0.51 4.44 4.87 2vxmD1 PRO 91 HB2 0.11 0.08 -0.01 -0.04 2.28 2.42 2vxmD1 PRO 91 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 2vxmD1 PRO 91 HG2 0.05 -0.16 0.14 -0.04 2.03 2.02 2vxmD1 PRO 91 HG3 -0.06 0.08 0.05 -0.04 2.03 2.06 2vxmD1 PRO 91 HD2 -0.05 0.11 0.16 -0.04 3.68 3.87 2vxmD1 PRO 91 HD3 0.01 0.16 -0.02 -0.04 3.65 3.75 2vxmD1 PHE 92 H 0.25 0.11 -0.03 -0.55 8.34 8.11 2vxmD1 PHE 92 HA -0.02 0.04 0.24 -0.75 4.62 4.12 2vxmD1 PHE 92 HB2 -0.01 -0.05 0.03 -0.04 3.15 3.07 2vxmD1 PHE 92 HB3 -0.02 0.05 -0.10 -0.04 3.06 2.95 2vxmD1 PHE 92 HD2 -0.02 -0.01 0.01 -0.04 7.28 7.21 2vxmD1 PHE 92 HE2 -0.02 0.00 0.00 -0.04 7.38 7.32 2vxmD1 PHE 92 HZ -0.02 -0.00 0.01 -0.04 7.32 7.26 2vxmD1 LYS 93 H 0.12 0.04 -0.64 -0.55 8.42 7.38 2vxmD1 LYS 93 HA 0.03 -0.06 0.36 -0.75 4.32 3.88 2vxmD1 LYS 93 HB2 0.02 0.20 0.19 -0.04 1.87 2.23 2vxmD1 LYS 93 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 2vxmD1 LYS 93 HG2 0.02 -0.07 -0.00 -0.04 1.46 1.37 2vxmD1 LYS 93 HG3 0.03 -0.08 -0.04 -0.04 1.46 1.34 2vxmD1 LYS 93 HD2 -0.05 0.00 -0.14 -0.04 1.69 1.46 2vxmD1 LYS 93 HD3 -0.04 0.00 -0.04 -0.04 1.68 1.56 2vxmD1 LYS 93 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 2vxmD1 LYS 93 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.83 2vxmD1 ARG 94 H 0.02 0.38 -0.03 -0.55 8.46 8.28 2vxmD1 ARG 94 HA -0.10 0.07 0.82 -0.75 4.34 4.38 2vxmD1 ARG 94 HB2 -0.00 0.04 0.13 -0.04 1.90 2.03 2vxmD1 ARG 94 HB3 -0.29 -0.09 0.10 -0.04 1.80 1.48 2vxmD1 ARG 94 HG2 -0.04 0.07 -0.03 -0.04 1.67 1.63 2vxmD1 ARG 94 HG3 0.04 -0.01 -0.05 -0.04 1.67 1.61 2vxmD1 ARG 94 HD2 -0.09 -0.04 -0.00 -0.04 3.22 3.05 2vxmD1 ARG 94 HD3 -0.34 -0.08 -0.05 -0.04 3.22 2.71 2vxmD1 PRO 95 HA -0.07 0.09 0.54 -0.51 4.44 4.50 2vxmD1 PRO 95 HB2 -0.14 -0.06 0.01 -0.04 2.28 2.04 2vxmD1 PRO 95 HB3 -0.16 0.10 0.11 -0.04 2.02 2.03 2vxmD1 PRO 95 HG2 -0.11 -0.15 0.14 -0.04 2.03 1.87 2vxmD1 PRO 95 HG3 -0.11 0.02 0.10 -0.04 2.03 1.99 2vxmD1 PRO 95 HD2 -0.10 0.00 0.23 -0.04 3.68 3.77 2vxmD1 PRO 95 HD3 -0.06 0.51 -0.26 -0.04 3.65 3.79 2vxmD1 GLU 96 H -0.13 0.16 -0.03 -0.55 8.60 8.06 2vxmD1 GLU 96 HA -0.09 0.10 0.44 -0.75 4.29 3.98 2vxmD1 GLU 96 HB2 -0.11 0.01 0.13 -0.04 2.09 2.07 2vxmD1 GLU 96 HB3 -0.09 -0.00 0.22 -0.04 1.99 2.08 2vxmD1 GLU 96 HG2 -0.07 -0.01 0.05 -0.04 2.34 2.27 2vxmD1 GLU 96 HG3 -0.07 0.01 0.03 -0.04 2.34 2.27 2vxmD1 VAL 97 H -0.17 0.66 -0.81 -0.55 8.24 7.37 2vxmD1 VAL 97 HA -0.07 0.04 0.54 -0.75 4.13 3.88 2vxmD1 VAL 97 HB -1.32 -0.03 -0.06 -0.04 2.12 0.67 2vxmD1 VAL 97 HG13 -0.78 -0.04 -0.30 -0.04 0.97 -0.18 2vxmD1 VAL 97 HG23 -1.01 -0.03 -0.28 -0.04 0.95 -0.40 2vxmD1 VAL 98 H 0.31 0.12 0.08 -0.55 8.24 8.20 2vxmD1 VAL 98 HA 0.14 0.05 0.49 -0.75 4.13 4.06 2vxmD1 VAL 98 HB 0.56 -0.00 0.20 -0.04 2.12 2.83 2vxmD1 VAL 98 HG13 0.31 -0.01 -0.02 -0.04 0.97 1.21 2vxmD1 VAL 98 HG23 0.24 0.01 0.07 -0.04 0.95 1.22 2vxmD1 THR 99 H 0.09 0.28 0.34 -0.55 8.28 8.44 2vxmD1 THR 99 HA 0.44 0.26 0.62 -0.75 4.39 4.96 2vxmD1 THR 99 HB 0.24 -0.09 0.21 -0.04 4.32 4.64 2vxmD1 THR 99 HG23 0.03 0.10 0.09 -0.04 1.22 1.40 2vxmD1 MET 100 H 0.08 0.20 -0.35 -0.55 8.47 7.87 2vxmD1 MET 100 HA -0.13 0.17 0.57 -0.75 4.52 4.38 2vxmD1 MET 100 HB2 -0.18 0.11 -0.22 -0.04 2.15 1.82 2vxmD1 MET 100 HB3 -0.08 -0.06 -0.14 -0.04 2.03 1.71 2vxmD1 MET 100 HG2 -0.12 -0.01 -0.13 -0.04 2.63 2.33 2vxmD1 MET 100 HG3 -0.19 -0.06 0.00 -0.04 2.56 2.27 2vxmD1 MET 100 HE3 -0.14 -0.02 -0.06 -0.04 2.10 1.84 2vxmD1 THR 101 H -0.32 0.38 0.18 -0.55 8.28 7.97 2vxmD1 THR 101 HA -0.17 0.24 0.77 -0.75 4.39 4.46 2vxmD1 THR 101 HB -1.99 -0.01 0.10 -0.04 4.32 2.38 2vxmD1 THR 101 HG23 -0.50 0.09 -0.10 -0.04 1.22 0.67 2vxmD1 LYS 102 H -0.21 0.22 0.17 -0.55 8.42 8.05 2vxmD1 LYS 102 HA -0.01 0.09 0.39 -0.75 4.32 4.04 2vxmD1 LYS 102 HB2 0.07 0.03 0.14 -0.04 1.87 2.07 2vxmD1 LYS 102 HB3 0.14 0.00 0.17 -0.04 1.79 2.06 2vxmD1 LYS 102 HG2 0.34 0.03 -0.37 -0.04 1.46 1.42 2vxmD1 LYS 102 HG3 0.15 -0.01 0.05 -0.04 1.46 1.61 2vxmD1 LYS 102 HD2 0.18 0.00 -0.01 -0.04 1.69 1.82 2vxmD1 LYS 102 HD3 0.14 0.01 0.03 -0.04 1.68 1.81 2vxmD1 LYS 102 HE2 0.36 -0.03 0.04 -0.04 2.99 3.32 2vxmD1 LYS 102 HE3 0.59 0.01 -0.03 -0.04 2.99 3.52 2vxmD1 TRP 103 H -0.52 -0.06 -0.67 -0.55 7.97 6.17 2vxmD1 TRP 103 HA 0.05 0.26 0.93 -0.75 4.62 5.11 2vxmD1 TRP 103 HB2 0.05 0.04 0.14 -0.04 3.23 3.41 2vxmD1 TRP 103 HB3 0.07 0.01 -0.07 -0.04 3.23 3.20 2vxmD1 TRP 103 HD1 0.05 0.02 -0.19 -0.04 7.22 7.06 2vxmD1 TRP 103 HE1 0.04 0.40 -0.08 -0.04 10.20 10.52 2vxmD1 TRP 103 HE3 0.12 -0.03 -0.06 -0.04 7.59 7.59 2vxmD1 TRP 103 HZ2 0.14 0.07 -0.03 -0.04 7.44 7.58 2vxmD1 TRP 103 HZ3 0.23 -0.00 0.02 -0.04 7.13 7.33 2vxmD1 TRP 103 HH2 0.63 -0.03 -0.02 -0.04 7.19 7.72 2vxmD1 LYS 104 H -0.14 0.48 -0.16 -0.55 8.42 8.05 2vxmD1 LYS 104 HA -0.09 0.02 0.26 -0.75 4.32 3.77 2vxmD1 LYS 104 HB2 0.12 0.40 0.16 -0.04 1.87 2.51 2vxmD1 LYS 104 HB3 0.03 -0.06 0.23 -0.04 1.79 1.96 2vxmD1 LYS 104 HG2 0.04 -0.02 -0.28 -0.04 1.46 1.16 2vxmD1 LYS 104 HG3 0.06 -0.00 -0.11 -0.04 1.46 1.37 2vxmD1 LYS 104 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2vxmD1 LYS 104 HD3 -0.03 0.01 0.00 -0.04 1.68 1.62 2vxmD1 LYS 104 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2vxmD1 LYS 104 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2vxmD1 ALA 105 H -0.50 -0.09 -0.11 -0.55 8.40 7.15 2vxmD1 ALA 105 HA 0.03 0.35 0.87 -0.75 4.34 4.84 2vxmD1 ALA 105 HB3 0.01 -0.01 -0.16 -0.04 1.41 1.21 2vxmD1 PRO 106 HA -0.29 0.09 0.57 -0.51 4.44 4.30 2vxmD1 PRO 106 HB2 0.46 -0.01 0.04 -0.04 2.28 2.72 2vxmD1 PRO 106 HB3 -0.34 0.00 0.12 -0.04 2.02 1.76 2vxmD1 PRO 106 HG2 0.32 -0.03 0.25 -0.04 2.03 2.53 2vxmD1 PRO 106 HG3 0.46 0.02 0.16 -0.04 2.03 2.62 2vxmD1 PRO 106 HD2 0.13 0.45 0.45 -0.04 3.68 4.67 2vxmD1 PRO 106 HD3 0.05 0.15 0.28 -0.04 3.65 4.08 2vxmD1 VAL 107 H -0.01 0.41 -0.01 -0.55 8.24 8.08 2vxmD1 VAL 107 HA 0.03 0.32 0.97 -0.75 4.13 4.69 2vxmD1 VAL 107 HB 0.24 -0.03 0.04 -0.04 2.12 2.33 2vxmD1 VAL 107 HG13 -0.08 -0.02 -0.20 -0.04 0.97 0.63 2vxmD1 VAL 107 HG23 -0.09 -0.01 -0.25 -0.04 0.95 0.56 2vxmD1 VAL 108 H 0.24 0.29 -0.10 -0.55 8.24 8.13 2vxmD1 VAL 108 HA 0.40 -0.02 0.33 -0.75 4.13 4.08 2vxmD1 VAL 108 HB 0.05 -0.04 0.10 -0.04 2.12 2.19 2vxmD1 VAL 108 HG13 0.02 -0.04 -0.22 -0.04 0.97 0.69 2vxmD1 VAL 108 HG23 0.40 0.09 -0.02 -0.04 0.95 1.38 2vxmD1 TRP 109 H 0.48 0.19 0.20 -0.55 7.97 8.29 2vxmD1 TRP 109 HA 0.12 0.04 0.80 -0.75 4.62 4.83 2vxmD1 TRP 109 HB2 0.10 0.06 0.01 -0.04 3.23 3.37 2vxmD1 TRP 109 HB3 0.04 -0.01 0.02 -0.04 3.23 3.24 2vxmD1 TRP 109 HD1 0.15 0.24 -0.01 -0.04 7.22 7.56 2vxmD1 TRP 109 HE1 0.10 0.31 -0.22 -0.04 10.20 10.34 2vxmD1 TRP 109 HE3 -0.03 -0.06 0.05 -0.04 7.59 7.51 2vxmD1 TRP 109 HZ2 -0.11 -0.01 -0.00 -0.04 7.44 7.28 2vxmD1 TRP 109 HZ3 -0.16 -0.01 0.02 -0.04 7.13 6.93 2vxmD1 TRP 109 HH2 -0.99 -0.01 0.03 -0.04 7.19 6.18 2vxmD1 GLU 110 H 0.31 0.09 0.08 -0.55 8.60 8.54 2vxmD1 GLU 110 HA 0.17 -0.06 0.33 -0.75 4.29 3.98 2vxmD1 GLU 110 HB2 0.03 -0.00 0.10 -0.04 2.09 2.18 2vxmD1 GLU 110 HB3 0.10 0.03 0.12 -0.04 1.99 2.20 2vxmD1 GLU 110 HG2 0.01 0.02 -0.02 -0.04 2.34 2.30 2vxmD1 GLU 110 HG3 -0.01 0.06 -0.27 -0.04 2.34 2.08 2vxmD1 GLY 111 H -0.37 0.02 0.20 -0.55 8.43 7.74 2vxmD1 GLY 111 HA2 -0.40 -0.03 0.46 -0.51 4.01 3.52 2vxmD1 GLY 111 HA3 -0.15 0.07 0.44 -0.51 4.01 3.86 2vxmD1 THR 112 H -0.69 -0.53 0.30 -0.55 8.28 6.82 2vxmD1 THR 112 HA -0.09 0.24 0.61 -0.75 4.39 4.39 2vxmD1 THR 112 HB 0.13 -0.01 0.08 -0.04 4.32 4.48 2vxmD1 THR 112 HG23 0.15 0.02 -0.44 -0.04 1.22 0.91 2vxmD1 TYR 113 H -0.82 -0.35 0.33 -0.55 8.29 6.90 2vxmD1 TYR 113 HA -0.19 0.84 1.09 -0.75 4.56 5.55 2vxmD1 TYR 113 HB2 0.32 -0.03 0.06 -0.04 3.06 3.38 2vxmD1 TYR 113 HB3 -0.10 0.11 0.02 -0.04 2.98 2.97 2vxmD1 TYR 113 HD2 -0.00 -0.01 -0.14 -0.04 7.15 6.96 2vxmD1 TYR 113 HE2 0.04 0.06 -0.16 -0.04 6.85 6.75 2vxmD1 ASN 114 H 0.31 0.40 0.19 -0.55 8.53 8.89 2vxmD1 ASN 114 HA 0.07 0.17 0.98 -0.75 4.76 5.22 2vxmD1 ASN 114 HB2 0.08 0.10 -0.04 -0.04 2.88 2.96 2vxmD1 ASN 114 HB3 0.15 0.04 0.29 -0.04 2.79 3.23 2vxmD1 ASN 114 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 2vxmD1 ASN 114 HD22 0.02 0.06 -0.09 -0.04 7.74 7.69 2vxmD1 ARG 115 H 0.24 0.29 0.02 -0.55 8.46 8.46 2vxmD1 ARG 115 HA 0.17 0.04 0.32 -0.75 4.34 4.11 2vxmD1 ARG 115 HB2 0.26 0.03 0.10 -0.04 1.90 2.26 2vxmD1 ARG 115 HB3 0.13 0.03 0.09 -0.04 1.80 2.02 2vxmD1 ARG 115 HG2 0.10 0.07 -0.13 -0.04 1.67 1.67 2vxmD1 ARG 115 HG3 0.09 -0.09 0.02 -0.04 1.67 1.65 2vxmD1 ARG 115 HD2 0.10 0.07 -0.01 -0.04 3.22 3.34 2vxmD1 ARG 115 HD3 0.07 0.05 0.00 -0.04 3.22 3.30 2vxmD1 ALA 116 H 0.09 0.10 -0.16 -0.55 8.40 7.88 2vxmD1 ALA 116 HA 0.06 0.08 0.34 -0.75 4.34 4.06 2vxmD1 ALA 116 HB3 0.05 0.02 0.05 -0.04 1.41 1.48 2vxmD1 VAL 117 H 0.09 0.11 -0.25 -0.55 8.24 7.64 2vxmD1 VAL 117 HA 0.07 0.04 0.43 -0.75 4.13 3.91 2vxmD1 VAL 117 HB 0.14 0.09 0.22 -0.04 2.12 2.53 2vxmD1 VAL 117 HG13 0.07 0.07 -0.01 -0.04 0.97 1.05 2vxmD1 VAL 117 HG23 0.07 -0.02 0.09 -0.04 0.95 1.04 2vxmD1 LEU 118 H 0.12 0.43 0.01 -0.55 8.37 8.39 2vxmD1 LEU 118 HA 0.01 0.03 0.35 -0.75 4.35 3.99 2vxmD1 LEU 118 HB2 0.10 -0.08 0.09 -0.04 1.64 1.70 2vxmD1 LEU 118 HB3 0.09 0.00 -0.13 -0.04 1.64 1.57 2vxmD1 LEU 118 HG 0.13 0.01 -0.03 -0.04 1.64 1.71 2vxmD1 LEU 118 HD13 -0.21 0.01 -0.14 -0.04 0.93 0.55 2vxmD1 LEU 118 HD23 -0.58 0.02 -0.04 -0.04 0.89 0.25 2vxmD1 ASP 119 H 0.13 0.98 0.00 -0.55 8.40 8.97 2vxmD1 ASP 119 HA 0.35 -0.04 0.33 -0.75 4.63 4.52 2vxmD1 ASP 119 HB2 0.09 0.12 0.12 -0.04 2.71 2.99 2vxmD1 ASP 119 HB3 0.05 0.02 -0.05 -0.04 2.70 2.69 2vxmD1 ASN 120 H 0.09 0.44 -0.16 -0.55 8.53 8.35 2vxmD1 ASN 120 HA 0.05 -0.02 0.40 -0.75 4.76 4.45 2vxmD1 ASN 120 HB2 0.05 -0.04 0.15 -0.04 2.88 3.00 2vxmD1 ASN 120 HB3 0.07 0.23 0.23 -0.04 2.79 3.28 2vxmD1 ASN 120 HD21 0.05 -0.04 -0.05 -0.04 7.03 6.95 2vxmD1 ASN 120 HD22 0.06 0.05 -0.00 -0.04 7.74 7.81 2vxmD1 TYR 121 H 0.13 0.46 -0.09 -0.55 8.29 8.24 2vxmD1 TYR 121 HA -0.08 -0.02 0.34 -0.75 4.56 4.06 2vxmD1 TYR 121 HB2 -0.15 -0.02 0.10 -0.04 3.06 2.95 2vxmD1 TYR 121 HB3 -0.35 0.15 0.23 -0.04 2.98 2.97 2vxmD1 TYR 121 HD2 -0.67 -0.00 -0.02 -0.04 7.15 6.42 2vxmD1 TYR 121 HE2 -0.26 0.02 -0.06 -0.04 6.85 6.50 2vxmD1 TYR 122 H -0.05 0.55 0.00 -0.55 8.29 8.24 2vxmD1 TYR 122 HA -0.40 0.01 0.51 -0.75 4.56 3.93 2vxmD1 TYR 122 HB2 -0.14 0.09 0.10 -0.04 3.06 3.06 2vxmD1 TYR 122 HB3 -0.28 -0.03 -0.01 -0.04 2.98 2.61 2vxmD1 TYR 122 HD2 -0.17 -0.02 -0.06 -0.04 7.15 6.86 2vxmD1 TYR 122 HE2 -0.14 0.03 -0.04 -0.04 6.85 6.66 2vxmD1 ALA 123 H 0.20 0.73 -0.00 -0.55 8.40 8.78 2vxmD1 ALA 123 HA 0.15 0.01 0.44 -0.75 4.34 4.19 2vxmD1 ALA 123 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 2vxmD1 LYS 124 H -0.01 0.49 -0.26 -0.55 8.42 8.08 2vxmD1 LYS 124 HA -0.01 -0.02 0.42 -0.75 4.32 3.96 2vxmD1 LYS 124 HB2 -0.07 0.26 0.16 -0.04 1.87 2.17 2vxmD1 LYS 124 HB3 -0.01 -0.09 0.04 -0.04 1.79 1.68 2vxmD1 LYS 124 HG2 0.02 -0.11 0.03 -0.04 1.46 1.36 2vxmD1 LYS 124 HG3 0.01 0.07 0.10 -0.04 1.46 1.61 2vxmD1 LYS 124 HD2 0.05 -0.13 -0.10 -0.04 1.69 1.47 2vxmD1 LYS 124 HD3 0.06 0.06 -0.18 -0.04 1.68 1.58 2vxmD1 LYS 124 HE2 0.05 0.06 0.01 -0.04 2.99 3.07 2vxmD1 LYS 124 HE3 0.05 -0.06 -0.01 -0.04 2.99 2.92 2vxmD1 GLN 125 H -0.14 0.22 -0.19 -0.55 8.47 7.81 2vxmD1 GLN 125 HA -0.08 -0.01 0.43 -0.75 4.36 3.94 2vxmD1 GLN 125 HB2 -0.24 -0.00 0.27 -0.04 2.15 2.13 2vxmD1 GLN 125 HB3 -0.01 -0.09 -0.07 -0.04 2.02 1.81 2vxmD1 GLN 125 HG2 -0.07 -0.08 -0.01 -0.04 2.40 2.21 2vxmD1 GLN 125 HG3 -0.07 -0.00 0.05 -0.04 2.39 2.33 2vxmD1 GLN 125 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.86 2vxmD1 GLN 125 HE22 -0.03 -0.04 -0.01 -0.04 7.69 7.57 2vxmD1 LYS 126 H 0.02 0.47 -0.16 -0.55 8.42 8.19 2vxmD1 LYS 126 HA 0.04 0.03 0.34 -0.75 4.32 3.97 2vxmD1 LYS 126 HB2 0.01 0.19 0.33 -0.04 1.87 2.35 2vxmD1 LYS 126 HB3 0.01 -0.11 0.19 -0.04 1.79 1.84 2vxmD1 LYS 126 HG2 0.01 -0.05 0.01 -0.04 1.46 1.38 2vxmD1 LYS 126 HG3 0.00 0.18 -0.55 -0.04 1.46 1.05 2vxmD1 LYS 126 HD2 0.00 0.03 -0.05 -0.04 1.69 1.63 2vxmD1 LYS 126 HD3 0.00 -0.11 0.01 -0.04 1.68 1.54 2vxmD1 LYS 126 HE2 -0.00 0.15 0.04 -0.04 2.99 3.14 2vxmD1 LYS 126 HE3 0.00 -0.12 0.02 -0.04 2.99 2.84 2vxmD1 ILE 127 H 0.04 0.11 -0.01 -0.55 8.25 7.85 2vxmD1 ILE 127 HA 0.03 0.16 0.59 -0.75 4.18 4.21 2vxmD1 ILE 127 HB 0.13 -0.07 0.05 -0.04 1.89 1.96 2vxmD1 ILE 127 HG12 -0.09 0.03 -0.52 -0.04 1.49 0.87 2vxmD1 ILE 127 HG13 -0.29 -0.06 -0.12 -0.04 1.21 0.70 2vxmD1 ILE 127 HG23 0.17 0.03 -0.05 -0.04 0.93 1.03 2vxmD1 ILE 127 HD13 -0.20 -0.01 -0.05 -0.04 0.88 0.58 2vxmD1 THR 128 H 0.03 0.07 0.24 -0.55 8.28 8.08 2vxmD1 THR 128 HA 0.01 0.35 0.95 -0.75 4.39 4.95 2vxmD1 THR 128 HB 0.04 -0.10 0.20 -0.04 4.32 4.41 2vxmD1 THR 128 HG23 0.00 0.00 -0.14 -0.04 1.22 1.05 2vxmD1 VAL 129 H 0.01 0.79 0.33 -0.55 8.24 8.82 2vxmD1 VAL 129 HA 0.18 0.11 1.20 -0.75 4.13 4.86 2vxmD1 VAL 129 HB 0.00 0.06 0.02 -0.04 2.12 2.16 2vxmD1 VAL 129 HG13 0.40 0.00 -0.13 -0.04 0.97 1.21 2vxmD1 VAL 129 HG23 -0.10 -0.02 -0.17 -0.04 0.95 0.62 2vxmD1 GLY 130 H 0.25 0.95 0.55 -0.55 8.43 9.63 2vxmD1 GLY 130 HA2 0.20 0.28 1.07 -0.51 4.01 5.05 2vxmD1 GLY 130 HA3 0.40 -0.08 0.36 -0.51 4.01 4.18 2vxmD1 LEU 131 H 0.31 0.45 0.31 -0.55 8.37 8.89 2vxmD1 LEU 131 HA 0.19 0.24 0.94 -0.75 4.35 4.97 2vxmD1 LEU 131 HB2 -0.36 0.06 -0.20 -0.04 1.64 1.10 2vxmD1 LEU 131 HB3 0.15 -0.04 0.09 -0.04 1.64 1.79 2vxmD1 LEU 131 HG -0.06 0.09 -0.04 -0.04 1.64 1.59 2vxmD1 LEU 131 HD13 -0.84 -0.01 -0.11 -0.04 0.93 -0.07 2vxmD1 LEU 131 HD23 0.40 -0.02 -0.39 -0.04 0.89 0.83 2vxmD1 THR 132 H 0.14 0.43 0.30 -0.55 8.28 8.60 2vxmD1 THR 132 HA 0.27 0.22 0.95 -0.75 4.39 5.08 2vxmD1 THR 132 HB 0.21 -0.00 0.04 -0.04 4.32 4.52 2vxmD1 THR 132 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 2vxmD1 VAL 133 H 0.11 0.64 0.39 -0.55 8.24 8.83 2vxmD1 VAL 133 HA 0.05 0.21 0.75 -0.75 4.13 4.39 2vxmD1 VAL 133 HB 0.02 0.11 -0.27 -0.04 2.12 1.94 2vxmD1 VAL 133 HG13 0.19 -0.01 -0.09 -0.04 0.97 1.03 2vxmD1 VAL 133 HG23 -0.45 -0.00 -0.23 -0.04 0.95 0.23 2vxmD1 PHE 134 H 0.22 0.24 0.20 -0.55 8.34 8.44 2vxmD1 PHE 134 HA -0.02 0.34 1.05 -0.75 4.62 5.24 2vxmD1 PHE 134 HB2 -0.09 -0.03 0.15 -0.04 3.15 3.14 2vxmD1 PHE 134 HB3 -0.06 -0.03 -0.05 -0.04 3.06 2.88 2vxmD1 PHE 134 HD2 -0.02 -0.05 -0.15 -0.04 7.28 7.03 2vxmD1 PHE 134 HE2 0.00 0.01 -0.10 -0.04 7.38 7.25 2vxmD1 PHE 134 HZ 0.01 -0.02 -0.09 -0.04 7.32 7.18 2vxmD1 ALA 135 H -0.00 0.77 0.24 -0.55 8.40 8.86 2vxmD1 ALA 135 HA 0.05 0.09 0.79 -0.75 4.34 4.52 2vxmD1 ALA 135 HB3 0.06 -0.00 -0.09 -0.04 1.41 1.34 2vxmD1 VAL 136 H 0.05 0.21 0.08 -0.55 8.24 8.03 2vxmD1 VAL 136 HA 0.08 0.16 1.07 -0.75 4.13 4.68 2vxmD1 VAL 136 HB 0.06 0.01 0.03 -0.04 2.12 2.18 2vxmD1 VAL 136 HG13 0.07 0.02 0.01 -0.04 0.97 1.02 2vxmD1 VAL 136 HG23 0.07 0.03 -0.16 -0.04 0.95 0.84 2vxmD1 GLY 137 H 0.08 0.14 0.20 -0.55 8.43 8.30 2vxmD1 GLY 137 HA2 0.07 0.09 0.41 -0.51 4.01 4.07 2vxmD1 GLY 137 HA3 0.10 0.07 0.43 -0.51 4.01 4.11 2vxmD1 ARG 138 H 0.12 0.19 0.26 -0.55 8.46 8.48 2vxmD1 ARG 138 HA 0.06 0.14 0.78 -0.75 4.34 4.56 2vxmD1 ARG 138 HB2 0.02 -0.01 0.15 -0.04 1.90 2.02 2vxmD1 ARG 138 HB3 0.07 0.09 0.14 -0.04 1.80 2.06 2vxmD1 ARG 138 HG2 0.03 -0.11 -0.03 -0.04 1.67 1.52 2vxmD1 ARG 138 HG3 0.03 0.16 0.06 -0.04 1.67 1.88 2vxmD1 ARG 138 HD2 0.05 0.11 0.11 -0.04 3.22 3.46 2vxmD1 ARG 138 HD3 0.00 -0.10 0.10 -0.04 3.22 3.19 2vxmD1 TYR 139 H 0.32 0.55 -0.17 -0.55 8.29 8.43 2vxmD1 TYR 139 HA 0.29 0.20 0.49 -0.75 4.56 4.78 2vxmD1 TYR 139 HB2 0.07 -0.07 0.12 -0.04 3.06 3.14 2vxmD1 TYR 139 HB3 0.11 -0.03 0.06 -0.04 2.98 3.08 2vxmD1 TYR 139 HD2 -0.03 0.07 0.08 -0.04 7.15 7.23 2vxmD1 TYR 139 HE2 -0.10 0.02 0.02 -0.04 6.85 6.75 2vxmD1 ILE 140 H 0.16 0.20 -0.50 -0.55 8.25 7.56 2vxmD1 ILE 140 HA 0.11 -0.00 0.35 -0.75 4.18 3.89 2vxmD1 ILE 140 HB 0.04 0.07 0.02 -0.04 1.89 1.99 2vxmD1 ILE 140 HG12 0.07 0.00 -0.11 -0.04 1.49 1.41 2vxmD1 ILE 140 HG13 0.10 -0.09 -0.41 -0.04 1.21 0.77 2vxmD1 ILE 140 HG23 0.01 0.02 -0.22 -0.04 0.93 0.70 2vxmD1 ILE 140 HD13 0.03 -0.00 0.08 -0.04 0.88 0.94 2vxmD1 GLU 141 H 0.02 0.18 -0.22 -0.55 8.60 8.04 2vxmD1 GLU 141 HA -0.05 0.11 0.58 -0.75 4.29 4.18 2vxmD1 GLU 141 HB2 -0.17 0.07 0.25 -0.04 2.09 2.20 2vxmD1 GLU 141 HB3 -0.10 0.05 0.10 -0.04 1.99 2.00 2vxmD1 GLU 141 HG2 -0.05 0.03 0.05 -0.04 2.34 2.34 2vxmD1 GLU 141 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.25 2vxmD1 HIS 142 H 0.02 0.09 -0.17 -0.55 8.41 7.80 2vxmD1 HIS 142 HA -0.21 0.05 0.31 -0.75 4.63 4.02 2vxmD1 HIS 142 HB2 -0.14 0.19 -0.42 -0.04 3.26 2.85 2vxmD1 HIS 142 HB3 -0.58 -0.07 -0.07 -0.04 3.20 2.43 2vxmD1 HIS 142 HD2 -0.25 -0.06 0.10 -0.04 6.97 6.72 2vxmD1 HIS 142 HE1 -0.09 0.08 0.09 -0.04 7.75 7.78 2vxmD1 TYR 143 H 0.16 0.18 0.15 -0.55 8.29 8.23 2vxmD1 TYR 143 HA 0.11 0.19 0.78 -0.75 4.56 4.88 2vxmD1 TYR 143 HB2 0.13 -0.01 -0.03 -0.04 3.06 3.11 2vxmD1 TYR 143 HB3 0.10 0.18 -0.16 -0.04 2.98 3.05 2vxmD1 TYR 143 HD2 0.10 -0.02 -0.03 -0.04 7.15 7.15 2vxmD1 TYR 143 HE2 -0.14 0.01 -0.01 -0.04 6.85 6.66 2vxmD1 LEU 144 H 0.21 0.37 0.34 -0.55 8.37 8.73 2vxmD1 LEU 144 HA 0.20 0.05 0.34 -0.75 4.35 4.19 2vxmD1 LEU 144 HB2 0.11 -0.08 0.12 -0.04 1.64 1.74 2vxmD1 LEU 144 HB3 0.08 0.20 0.21 -0.04 1.64 2.10 2vxmD1 LEU 144 HG 0.05 0.08 -0.19 -0.04 1.64 1.55 2vxmD1 LEU 144 HD13 0.14 -0.01 0.00 -0.04 0.93 1.01 2vxmD1 LEU 144 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.77 2vxmD1 GLU 145 H 0.08 0.07 -0.23 -0.55 8.60 7.98 2vxmD1 GLU 145 HA 0.03 0.20 0.68 -0.75 4.29 4.45 2vxmD1 GLU 145 HB2 0.01 0.05 0.07 -0.04 2.09 2.19 2vxmD1 GLU 145 HB3 0.02 -0.03 0.02 -0.04 1.99 1.96 2vxmD1 GLU 145 HG2 0.01 -0.05 -0.19 -0.04 2.34 2.07 2vxmD1 GLU 145 HG3 0.00 0.09 -0.03 -0.04 2.34 2.36 2vxmD1 GLU 146 H 0.10 0.14 -0.08 -0.55 8.60 8.22 2vxmD1 GLU 146 HA 0.05 0.06 0.47 -0.75 4.29 4.12 2vxmD1 GLU 146 HB2 0.07 -0.01 0.05 -0.04 2.09 2.16 2vxmD1 GLU 146 HB3 0.14 0.09 0.08 -0.04 1.99 2.26 2vxmD1 GLU 146 HG2 0.17 0.05 -0.24 -0.04 2.34 2.28 2vxmD1 GLU 146 HG3 0.10 -0.06 0.07 -0.04 2.34 2.41 2vxmD1 PHE 147 H 0.26 0.50 -0.19 -0.55 8.34 8.36 2vxmD1 PHE 147 HA 0.13 0.11 0.54 -0.75 4.62 4.64 2vxmD1 PHE 147 HB2 0.09 0.28 0.18 -0.04 3.15 3.66 2vxmD1 PHE 147 HB3 0.04 -0.04 0.10 -0.04 3.06 3.12 2vxmD1 PHE 147 HD2 0.02 0.07 -0.03 -0.04 7.28 7.30 2vxmD1 PHE 147 HE2 -0.01 -0.02 -0.16 -0.04 7.38 7.14 2vxmD1 PHE 147 HZ -0.04 0.02 -0.20 -0.04 7.32 7.07 2vxmD1 LEU 148 H 0.01 0.37 -0.18 -0.55 8.37 8.02 2vxmD1 LEU 148 HA -0.80 0.03 0.36 -0.75 4.35 3.17 2vxmD1 LEU 148 HB2 -0.08 0.12 0.15 -0.04 1.64 1.79 2vxmD1 LEU 148 HB3 -0.22 -0.05 -0.03 -0.04 1.64 1.31 2vxmD1 LEU 148 HG 0.10 0.17 0.15 -0.04 1.64 2.02 2vxmD1 LEU 148 HD13 0.00 -0.02 0.00 -0.04 0.93 0.87 2vxmD1 LEU 148 HD23 -0.30 -0.03 -0.07 -0.04 0.89 0.45 2vxmD1 THR 149 H -0.09 0.49 -0.21 -0.55 8.28 7.92 2vxmD1 THR 149 HA -0.10 0.05 0.35 -0.75 4.39 3.94 2vxmD1 THR 149 HB -0.02 0.05 0.08 -0.04 4.32 4.39 2vxmD1 THR 149 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.08 2vxmD1 SER 150 H -0.07 0.49 -0.21 -0.55 8.46 8.13 2vxmD1 SER 150 HA -0.10 0.07 0.48 -0.75 4.49 4.18 2vxmD1 SER 150 HB2 0.35 -0.08 0.15 -0.04 3.95 4.33 2vxmD1 SER 150 HB3 0.15 0.08 0.18 -0.04 3.93 4.30 2vxmD1 ALA 151 H -0.43 0.67 -0.07 -0.55 8.40 8.02 2vxmD1 ALA 151 HA -1.38 -0.09 0.43 -0.75 4.34 2.55 2vxmD1 ALA 151 HB3 -0.81 0.02 0.03 -0.04 1.41 0.61 2vxmD1 ASN 152 H -0.29 0.42 -0.46 -0.55 8.53 7.66 2vxmD1 ASN 152 HA 0.12 0.06 0.40 -0.75 4.76 4.58 2vxmD1 ASN 152 HB2 -0.08 -0.01 0.04 -0.04 2.88 2.79 2vxmD1 ASN 152 HB3 -0.12 0.18 0.13 -0.04 2.79 2.94 2vxmD1 ASN 152 HD21 -0.05 -0.04 -0.01 -0.04 7.03 6.88 2vxmD1 ASN 152 HD22 -0.07 0.04 -0.04 -0.04 7.74 7.63 2vxmD1 LYS 153 H -0.26 0.18 -0.43 -0.55 8.42 7.36 2vxmD1 LYS 153 HA -0.20 0.07 0.49 -0.75 4.32 3.93 2vxmD1 LYS 153 HB2 -0.28 0.09 0.11 -0.04 1.87 1.75 2vxmD1 LYS 153 HB3 -0.76 0.05 0.16 -0.04 1.79 1.21 2vxmD1 LYS 153 HG2 -0.82 -0.04 -0.22 -0.04 1.46 0.34 2vxmD1 LYS 153 HG3 -0.23 -0.03 0.01 -0.04 1.46 1.16 2vxmD1 LYS 153 HD2 -0.13 -0.00 -0.04 -0.04 1.69 1.48 2vxmD1 LYS 153 HD3 -0.18 0.02 -0.06 -0.04 1.68 1.42 2vxmD1 LYS 153 HE2 0.09 -0.02 -0.06 -0.04 2.99 2.97 2vxmD1 LYS 153 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2vxmD1 HIS 154 H -0.33 0.52 0.02 -0.55 8.41 8.07 2vxmD1 HIS 154 HA 0.00 0.19 0.88 -0.75 4.63 4.95 2vxmD1 HIS 154 HB2 0.04 0.01 -0.06 -0.04 3.26 3.21 2vxmD1 HIS 154 HB3 0.13 -0.21 -0.27 -0.04 3.20 2.81 2vxmD1 HIS 154 HD2 0.04 -0.02 -0.32 -0.04 6.97 6.62 2vxmD1 HIS 154 HE1 0.08 0.07 -0.18 -0.04 7.75 7.68 2vxmD1 PHE 155 H -0.22 0.24 -0.01 -0.55 8.34 7.79 2vxmD1 PHE 155 HA -0.03 -0.03 0.46 -0.75 4.62 4.27 2vxmD1 PHE 155 HB2 -0.81 -0.19 0.16 -0.04 3.15 2.27 2vxmD1 PHE 155 HB3 -0.18 0.43 0.20 -0.04 3.06 3.47 2vxmD1 PHE 155 HD2 -0.11 -0.01 -0.10 -0.04 7.28 7.02 2vxmD1 PHE 155 HE2 -0.23 -0.01 -0.22 -0.04 7.38 6.88 2vxmD1 PHE 155 HZ 0.19 0.04 -0.25 -0.04 7.32 7.26 2vxmD1 MET 156 H -0.23 0.51 0.25 -0.55 8.47 8.45 2vxmD1 MET 156 HA -0.17 -0.18 0.32 -0.75 4.52 3.73 2vxmD1 MET 156 HB2 -0.60 0.20 -0.16 -0.04 2.15 1.56 2vxmD1 MET 156 HB3 -0.29 -0.04 0.03 -0.04 2.03 1.69 2vxmD1 MET 156 HG2 -1.54 -0.00 -0.14 -0.04 2.63 0.90 2vxmD1 MET 156 HG3 -0.98 0.01 -0.18 -0.04 2.56 1.37 2vxmD1 MET 156 HE3 -0.01 0.01 -0.22 -0.04 2.10 1.83 2vxmD1 VAL 157 H -0.04 0.04 -0.29 -0.55 8.24 7.40 2vxmD1 VAL 157 HA -0.06 0.23 0.31 -0.75 4.13 3.85 2vxmD1 VAL 157 HB -0.01 -0.14 -0.03 -0.04 2.12 1.90 2vxmD1 VAL 157 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.85 2vxmD1 VAL 157 HG23 -0.01 0.06 -0.20 -0.04 0.95 0.75 2vxmD1 GLY 158 H -0.08 0.22 0.13 -0.55 8.43 8.15 2vxmD1 GLY 158 HA2 -0.14 -0.03 0.32 -0.51 4.01 3.65 2vxmD1 GLY 158 HA3 -0.22 0.01 0.46 -0.51 4.01 3.75 2vxmD1 HIS 159 H -0.05 0.43 -0.32 -0.55 8.41 7.93 2vxmD1 HIS 159 HA -0.06 0.15 0.87 -0.75 4.63 4.84 2vxmD1 HIS 159 HB2 -0.14 0.08 -0.08 -0.04 3.26 3.08 2vxmD1 HIS 159 HB3 -0.09 0.08 -0.02 -0.04 3.20 3.13 2vxmD1 HIS 159 HD2 -0.10 -0.01 -0.19 -0.04 6.97 6.62 2vxmD1 HIS 159 HE1 0.06 0.01 0.02 -0.04 7.75 7.80 2vxmD1 PRO 160 HA -0.06 0.17 0.61 -0.51 4.44 4.64 2vxmD1 PRO 160 HB2 -0.01 -0.03 0.19 -0.04 2.28 2.39 2vxmD1 PRO 160 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.00 2vxmD1 PRO 160 HG2 0.01 0.06 0.06 -0.04 2.03 2.11 2vxmD1 PRO 160 HG3 -0.02 -0.03 0.07 -0.04 2.03 2.01 2vxmD1 PRO 160 HD2 0.07 0.29 0.28 -0.04 3.68 4.29 2vxmD1 PRO 160 HD3 0.03 0.10 0.21 -0.04 3.65 3.95 2vxmD1 VAL 161 H -0.15 0.68 0.44 -0.55 8.24 8.66 2vxmD1 VAL 161 HA -0.07 0.39 1.07 -0.75 4.13 4.76 2vxmD1 VAL 161 HB -0.25 0.05 0.16 -0.04 2.12 2.04 2vxmD1 VAL 161 HG13 -0.44 -0.05 -0.26 -0.04 0.97 0.19 2vxmD1 VAL 161 HG23 -0.11 0.06 -0.20 -0.04 0.95 0.66 2vxmD1 ILE 162 H -0.13 0.48 0.34 -0.55 8.25 8.39 2vxmD1 ILE 162 HA -0.34 0.42 1.01 -0.75 4.18 4.52 2vxmD1 ILE 162 HB -0.18 -0.09 0.05 -0.04 1.89 1.63 2vxmD1 ILE 162 HG12 -0.17 0.05 -0.10 -0.04 1.49 1.24 2vxmD1 ILE 162 HG13 -0.11 -0.01 -0.34 -0.04 1.21 0.71 2vxmD1 ILE 162 HG23 -0.70 -0.01 -0.27 -0.04 0.93 -0.09 2vxmD1 ILE 162 HD13 0.00 -0.01 -0.16 -0.04 0.88 0.67 2vxmD1 PHE 163 H -0.20 0.47 0.28 -0.55 8.34 8.33 2vxmD1 PHE 163 HA -0.02 0.22 0.90 -0.75 4.62 4.97 2vxmD1 PHE 163 HB2 0.08 -0.12 0.12 -0.04 3.15 3.19 2vxmD1 PHE 163 HB3 0.08 -0.01 -0.06 -0.04 3.06 3.04 2vxmD1 PHE 163 HD2 -0.13 -0.02 -0.11 -0.04 7.28 6.98 2vxmD1 PHE 163 HE2 -0.25 -0.01 -0.15 -0.04 7.38 6.93 2vxmD1 PHE 163 HZ -0.12 0.17 -0.41 -0.04 7.32 6.93 2vxmD1 TYR 164 H 0.33 0.71 0.26 -0.55 8.29 9.03 2vxmD1 TYR 164 HA 0.08 0.26 0.95 -0.75 4.56 5.10 2vxmD1 TYR 164 HB2 0.10 -0.10 0.17 -0.04 3.06 3.18 2vxmD1 TYR 164 HB3 0.11 0.00 -0.00 -0.04 2.98 3.05 2vxmD1 TYR 164 HD2 0.24 -0.00 -0.15 -0.04 7.15 7.19 2vxmD1 TYR 164 HE2 0.17 0.00 -0.10 -0.04 6.85 6.88 2vxmD1 ILE 165 H 0.03 0.43 0.17 -0.55 8.25 8.34 2vxmD1 ILE 165 HA 0.01 0.25 0.94 -0.75 4.18 4.62 2vxmD1 ILE 165 HB -0.07 -0.06 0.11 -0.04 1.89 1.83 2vxmD1 ILE 165 HG12 0.09 0.05 -0.15 -0.04 1.49 1.44 2vxmD1 ILE 165 HG13 0.12 -0.02 -0.28 -0.04 1.21 0.99 2vxmD1 ILE 165 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.66 2vxmD1 ILE 165 HD13 -0.03 -0.00 -0.08 -0.04 0.88 0.72 2vxmD1 MET 166 H -0.27 0.87 0.40 -0.55 8.47 8.93 2vxmD1 MET 166 HA -0.19 0.28 0.99 -0.75 4.52 4.83 2vxmD1 MET 166 HB2 -1.68 0.00 0.07 -0.04 2.15 0.51 2vxmD1 MET 166 HB3 -1.14 -0.07 0.03 -0.04 2.03 0.81 2vxmD1 MET 166 HG2 -1.07 -0.05 -0.11 -0.04 2.63 1.36 2vxmD1 MET 166 HG3 -0.32 0.05 -0.12 -0.04 2.56 2.13 2vxmD1 MET 166 HE3 -0.06 -0.02 -0.14 -0.04 2.10 1.84 2vxmD1 VAL 167 H -0.07 0.49 0.27 -0.55 8.24 8.38 2vxmD1 VAL 167 HA -0.02 0.35 1.03 -0.75 4.13 4.73 2vxmD1 VAL 167 HB -0.01 -0.16 0.10 -0.04 2.12 2.01 2vxmD1 VAL 167 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.80 2vxmD1 VAL 167 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.74 2vxmD1 ASP 168 H 0.02 0.11 0.31 -0.55 8.40 8.30 2vxmD1 ASP 168 HA 0.03 0.44 1.04 -0.75 4.63 5.39 2vxmD1 ASP 168 HB2 0.04 0.12 0.24 -0.04 2.71 3.07 2vxmD1 ASP 168 HB3 0.05 -0.06 0.15 -0.04 2.70 2.80 2vxmD1 ASP 169 H 0.01 0.09 0.13 -0.55 8.40 8.09 2vxmD1 ASP 169 HA 0.01 0.21 0.83 -0.75 4.63 4.92 2vxmD1 ASP 169 HB2 0.02 0.09 -0.02 -0.04 2.71 2.76 2vxmD1 ASP 169 HB3 0.01 -0.03 0.23 -0.04 2.70 2.87 2vxmD1 VAL 170 H -0.00 0.27 0.04 -0.55 8.24 7.99 2vxmD1 VAL 170 HA -0.04 0.10 0.43 -0.75 4.13 3.87 2vxmD1 VAL 170 HB -0.02 0.04 0.00 -0.04 2.12 2.10 2vxmD1 VAL 170 HG13 -0.06 0.03 0.05 -0.04 0.97 0.95 2vxmD1 VAL 170 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.79 2vxmD1 SER 171 H -0.01 -0.05 -0.49 -0.55 8.46 7.36 2vxmD1 SER 171 HA -0.03 0.22 0.64 -0.75 4.49 4.57 2vxmD1 SER 171 HB2 -0.02 0.08 -0.03 -0.04 3.95 3.94 2vxmD1 SER 171 HB3 -0.01 0.03 0.03 -0.04 3.93 3.93 2vxmD1 ARG 172 H -0.01 0.02 -0.03 -0.55 8.46 7.89 2vxmD1 ARG 172 HA -0.02 0.08 0.29 -0.75 4.34 3.94 2vxmD1 ARG 172 HB2 -0.00 0.02 0.09 -0.04 1.90 1.97 2vxmD1 ARG 172 HB3 -0.01 -0.02 -0.01 -0.04 1.80 1.72 2vxmD1 ARG 172 HG2 -0.01 0.05 0.05 -0.04 1.67 1.72 2vxmD1 ARG 172 HG3 -0.01 -0.06 0.07 -0.04 1.67 1.63 2vxmD1 ARG 172 HD2 0.01 -0.09 0.10 -0.04 3.22 3.20 2vxmD1 ARG 172 HD3 0.02 0.06 0.08 -0.04 3.22 3.33 2vxmD1 MET 173 H -0.03 -0.04 -0.78 -0.55 8.47 7.07 2vxmD1 MET 173 HA -0.05 -0.03 0.20 -0.75 4.52 3.88 2vxmD1 MET 173 HB2 -0.07 -0.14 -0.00 -0.04 2.15 1.90 2vxmD1 MET 173 HB3 -0.07 0.34 -0.05 -0.04 2.03 2.20 2vxmD1 MET 173 HG2 -0.15 -0.02 -0.03 -0.04 2.63 2.39 2vxmD1 MET 173 HG3 -0.16 -0.02 -0.22 -0.04 2.56 2.12 2vxmD1 MET 173 HE3 -0.21 0.00 -0.45 -0.04 2.10 1.39 2vxmD1 PRO 174 HA -0.05 0.13 0.63 -0.51 4.44 4.64 2vxmD1 PRO 174 HB2 -0.02 -0.01 0.04 -0.04 2.28 2.25 2vxmD1 PRO 174 HB3 -0.03 0.07 0.08 -0.04 2.02 2.10 2vxmD1 PRO 174 HG2 -0.02 -0.00 0.06 -0.04 2.03 2.03 2vxmD1 PRO 174 HG3 -0.00 -0.03 0.00 -0.04 2.03 1.96 2vxmD1 PRO 174 HD2 -0.03 -0.04 0.03 -0.04 3.68 3.60 2vxmD1 PRO 174 HD3 -0.02 0.19 -0.07 -0.04 3.65 3.71 2vxmD1 LEU 175 H -0.08 0.26 0.15 -0.55 8.37 8.15 2vxmD1 LEU 175 HA -0.18 0.03 0.52 -0.75 4.35 3.96 2vxmD1 LEU 175 HB2 -0.07 -0.01 0.11 -0.04 1.64 1.63 2vxmD1 LEU 175 HB3 -0.06 0.06 -0.02 -0.04 1.64 1.58 2vxmD1 LEU 175 HG -0.20 0.10 -0.05 -0.04 1.64 1.44 2vxmD1 LEU 175 HD13 -0.14 -0.00 0.00 -0.04 0.93 0.75 2vxmD1 LEU 175 HD23 -0.81 -0.01 -0.07 -0.04 0.89 -0.04 2vxmD1 ILE 176 H 0.15 0.13 0.17 -0.55 8.25 8.15 2vxmD1 ILE 176 HA 0.04 0.19 0.85 -0.75 4.18 4.51 2vxmD1 ILE 176 HB 0.02 -0.01 0.05 -0.04 1.89 1.90 2vxmD1 ILE 176 HG12 0.16 -0.06 -0.09 -0.04 1.49 1.46 2vxmD1 ILE 176 HG13 0.09 0.02 -0.77 -0.04 1.21 0.51 2vxmD1 ILE 176 HG23 0.01 0.04 -0.10 -0.04 0.93 0.84 2vxmD1 ILE 176 HD13 -0.05 0.02 -0.30 -0.04 0.88 0.51 2vxmD1 GLU 177 H 0.03 0.13 0.08 -0.55 8.60 8.30 2vxmD1 GLU 177 HA 0.05 0.09 0.69 -0.75 4.29 4.37 2vxmD1 GLU 177 HB2 0.00 -0.04 0.15 -0.04 2.09 2.16 2vxmD1 GLU 177 HB3 -0.01 0.11 -0.03 -0.04 1.99 2.01 2vxmD1 GLU 177 HG2 0.02 0.03 -0.03 -0.04 2.34 2.33 2vxmD1 GLU 177 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.26 2vxmD1 LEU 178 H -0.07 0.14 0.18 -0.55 8.37 8.07 2vxmD1 LEU 178 HA -0.05 0.07 0.53 -0.75 4.35 4.15 2vxmD1 LEU 178 HB2 -0.28 0.04 0.01 -0.04 1.64 1.37 2vxmD1 LEU 178 HB3 -0.16 0.04 -0.06 -0.04 1.64 1.41 2vxmD1 LEU 178 HG -0.59 0.06 -0.02 -0.04 1.64 1.05 2vxmD1 LEU 178 HD13 -1.03 -0.01 -0.17 -0.04 0.93 -0.32 2vxmD1 LEU 178 HD23 0.06 0.00 -0.17 -0.04 0.89 0.75 2vxmD1 GLY 179 H -0.05 0.11 0.07 -0.55 8.43 8.02 2vxmD1 GLY 179 HA2 -0.05 0.08 0.46 -0.51 4.01 3.98 2vxmD1 GLY 179 HA3 -0.05 0.09 0.34 -0.51 4.01 3.87 2vxmD1 PRO 180 HA -0.06 0.01 0.52 -0.51 4.44 4.39 2vxmD1 PRO 180 HB2 -0.06 0.03 0.06 -0.04 2.28 2.27 2vxmD1 PRO 180 HB3 -0.05 0.01 0.08 -0.04 2.02 2.02 2vxmD1 PRO 180 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 2vxmD1 PRO 180 HG3 -0.04 0.03 0.06 -0.04 2.03 2.04 2vxmD1 PRO 180 HD2 -0.05 0.12 0.19 -0.04 3.68 3.90 2vxmD1 PRO 180 HD3 -0.05 0.09 0.20 -0.04 3.65 3.85 2vxmD1 LEU 181 H -0.07 0.10 0.19 -0.55 8.37 8.04 2vxmD1 LEU 181 HA -0.08 -0.01 0.31 -0.75 4.35 3.83 2vxmD1 LEU 181 HB2 -0.08 0.30 -0.04 -0.04 1.64 1.78 2vxmD1 LEU 181 HB3 -0.07 -0.06 -0.07 -0.04 1.64 1.41 2vxmD1 LEU 181 HG -0.06 -0.14 -0.32 -0.04 1.64 1.08 2vxmD1 LEU 181 HD13 -0.07 -0.01 -0.29 -0.04 0.93 0.52 2vxmD1 LEU 181 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.79 2vxmD1 ARG 182 H -0.13 0.25 -0.06 -0.55 8.46 7.98 2vxmD1 ARG 182 HA -0.26 0.39 1.01 -0.75 4.34 4.72 2vxmD1 ARG 182 HB2 -0.13 0.07 -0.13 -0.04 1.90 1.67 2vxmD1 ARG 182 HB3 -0.19 -0.12 -0.06 -0.04 1.80 1.39 2vxmD1 ARG 182 HG2 0.02 -0.10 -0.06 -0.04 1.67 1.49 2vxmD1 ARG 182 HG3 -0.23 0.12 -0.02 -0.04 1.67 1.49 2vxmD1 ARG 182 HD2 -0.09 -0.05 -0.80 -0.04 3.22 2.23 2vxmD1 ARG 182 HD3 -0.05 -0.06 -0.15 -0.04 3.22 2.92 2vxmD1 SER 183 H -0.37 0.44 0.24 -0.55 8.46 8.22 2vxmD1 SER 183 HA -0.41 -0.01 0.52 -0.75 4.49 3.84 2vxmD1 SER 183 HB2 -0.12 0.02 0.11 -0.04 3.95 3.91 2vxmD1 SER 183 HB3 -0.15 0.13 0.00 -0.04 3.93 3.87 2vxmD1 PHE 184 H -0.34 0.10 0.17 -0.55 8.34 7.72 2vxmD1 PHE 184 HA -0.07 0.15 1.20 -0.75 4.62 5.14 2vxmD1 PHE 184 HB2 -0.05 -0.08 0.07 -0.04 3.15 3.06 2vxmD1 PHE 184 HB3 0.11 0.02 0.13 -0.04 3.06 3.27 2vxmD1 PHE 184 HD2 -0.00 0.01 0.00 -0.04 7.28 7.25 2vxmD1 PHE 184 HE2 -0.02 -0.01 0.02 -0.04 7.38 7.33 2vxmD1 PHE 184 HZ -0.01 0.23 0.09 -0.04 7.32 7.59 2vxmD1 LYS 185 H 0.02 0.38 0.23 -0.55 8.42 8.49 2vxmD1 LYS 185 HA -0.20 0.06 0.61 -0.75 4.32 4.04 2vxmD1 LYS 185 HB2 -0.20 0.09 -0.28 -0.04 1.87 1.44 2vxmD1 LYS 185 HB3 -0.19 -0.07 0.09 -0.04 1.79 1.57 2vxmD1 LYS 185 HG2 -0.84 0.00 -0.12 -0.04 1.46 0.46 2vxmD1 LYS 185 HG3 -0.26 0.03 0.05 -0.04 1.46 1.24 2vxmD1 LYS 185 HD2 -0.08 0.06 -0.09 -0.04 1.69 1.53 2vxmD1 LYS 185 HD3 0.12 -0.06 -0.10 -0.04 1.68 1.59 2vxmD1 LYS 185 HE2 0.35 -0.03 -0.08 -0.04 2.99 3.19 2vxmD1 LYS 185 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 2vxmD1 VAL 186 H -0.30 0.16 0.15 -0.55 8.24 7.70 2vxmD1 VAL 186 HA -0.21 0.22 0.93 -0.75 4.13 4.32 2vxmD1 VAL 186 HB -0.20 -0.00 0.12 -0.04 2.12 2.00 2vxmD1 VAL 186 HG13 -0.10 -0.00 -0.14 -0.04 0.97 0.68 2vxmD1 VAL 186 HG23 -0.23 -0.00 -0.02 -0.04 0.95 0.65 2vxmD1 PHE 187 H -0.04 0.65 0.42 -0.55 8.34 8.82 2vxmD1 PHE 187 HA 0.01 0.12 0.79 -0.75 4.62 4.79 2vxmD1 PHE 187 HB2 -0.12 -0.01 -0.02 -0.04 3.15 2.96 2vxmD1 PHE 187 HB3 0.05 0.03 -0.03 -0.04 3.06 3.07 2vxmD1 PHE 187 HD2 -0.03 -0.03 -0.06 -0.04 7.28 7.13 2vxmD1 PHE 187 HE2 0.20 -0.01 -0.08 -0.04 7.38 7.44 2vxmD1 PHE 187 HZ -0.09 0.01 -0.09 -0.04 7.32 7.11 2vxmD1 LYS 188 H 0.18 0.16 0.13 -0.55 8.42 8.34 2vxmD1 LYS 188 HA 0.04 0.24 0.83 -0.75 4.32 4.67 2vxmD1 LYS 188 HB2 0.05 -0.06 0.01 -0.04 1.87 1.82 2vxmD1 LYS 188 HB3 0.06 0.00 0.09 -0.04 1.79 1.91 2vxmD1 LYS 188 HG2 0.03 0.17 -0.11 -0.04 1.46 1.51 2vxmD1 LYS 188 HG3 0.02 -0.17 -0.19 -0.04 1.46 1.09 2vxmD1 LYS 188 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.61 2vxmD1 LYS 188 HD3 0.03 0.01 -0.06 -0.04 1.68 1.62 2vxmD1 LYS 188 HE2 0.02 -0.02 0.03 -0.04 2.99 2.97 2vxmD1 LYS 188 HE3 0.02 0.22 0.09 -0.04 2.99 3.28 2vxmD1 ILE 189 H 0.03 0.67 0.40 -0.55 8.25 8.80 2vxmD1 ILE 189 HA 0.07 0.17 0.93 -0.75 4.18 4.59 2vxmD1 ILE 189 HB 0.12 0.01 -0.09 -0.04 1.89 1.88 2vxmD1 ILE 189 HG12 0.02 0.36 -0.23 -0.04 1.49 1.60 2vxmD1 ILE 189 HG13 0.08 -0.09 -0.45 -0.04 1.21 0.71 2vxmD1 ILE 189 HG23 0.04 0.01 -0.25 -0.04 0.93 0.69 2vxmD1 ILE 189 HD13 0.11 -0.03 -0.28 -0.04 0.88 0.65 2vxmD1 LYS 190 H 0.06 0.16 0.11 -0.55 8.42 8.19 2vxmD1 LYS 190 HA 0.04 0.16 0.78 -0.75 4.32 4.55 2vxmD1 LYS 190 HB2 0.03 0.04 0.07 -0.04 1.87 1.97 2vxmD1 LYS 190 HB3 0.03 -0.02 0.08 -0.04 1.79 1.84 2vxmD1 LYS 190 HG2 0.04 -0.06 0.16 -0.04 1.46 1.55 2vxmD1 LYS 190 HG3 0.04 0.09 0.07 -0.04 1.46 1.61 2vxmD1 LYS 190 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 2vxmD1 LYS 190 HD3 0.02 -0.01 0.04 -0.04 1.68 1.68 2vxmD1 LYS 190 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2vxmD1 LYS 190 HE3 0.03 -0.03 0.03 -0.04 2.99 2.97 2vxmD1 PRO 191 HA 0.06 0.06 0.14 -0.51 4.44 4.20 2vxmD1 PRO 191 HB2 0.04 0.05 0.08 -0.04 2.28 2.41 2vxmD1 PRO 191 HB3 0.05 -0.09 0.10 -0.04 2.02 2.04 2vxmD1 PRO 191 HG2 0.04 0.07 0.05 -0.04 2.03 2.15 2vxmD1 PRO 191 HG3 0.04 0.00 0.10 -0.04 2.03 2.14 2vxmD1 PRO 191 HD2 0.04 0.11 0.26 -0.04 3.68 4.04 2vxmD1 PRO 191 HD3 0.04 0.18 0.30 -0.04 3.65 4.13 2vxmD1 ILE 198 HA -0.00 0.06 0.37 -0.75 4.18 3.85 2vxmD1 ILE 198 HB -0.03 -0.05 0.16 -0.04 1.89 1.93 2vxmD1 ILE 198 HG12 -0.00 -0.01 0.26 -0.04 1.49 1.70 2vxmD1 ILE 198 HG13 -0.00 0.06 0.02 -0.04 1.21 1.24 2vxmD1 ILE 198 HG23 -0.07 0.01 -0.13 -0.04 0.93 0.70 2vxmD1 ILE 198 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 2vxmD1 SER 199 H -0.03 0.24 0.15 -0.55 8.46 8.27 2vxmD1 SER 199 HA -0.08 0.06 0.37 -0.75 4.49 4.08 2vxmD1 SER 199 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 2vxmD1 SER 199 HB3 -0.01 0.02 0.09 -0.04 3.93 3.99 2vxmD1 MET 200 H 0.00 0.19 -0.33 -0.55 8.47 7.79 2vxmD1 MET 200 HA 0.09 0.09 0.43 -0.75 4.52 4.36 2vxmD1 MET 200 HB2 -0.05 -0.01 0.04 -0.04 2.15 2.09 2vxmD1 MET 200 HB3 0.03 0.07 -0.01 -0.04 2.03 2.07 2vxmD1 MET 200 HG2 0.09 -0.00 -0.07 -0.04 2.63 2.60 2vxmD1 MET 200 HG3 -0.42 0.06 0.07 -0.04 2.56 2.23 2vxmD1 MET 200 HE3 -0.03 0.00 -0.02 -0.04 2.10 2.02 2vxmD1 MET 201 H 0.03 0.31 -0.27 -0.55 8.47 8.00 2vxmD1 MET 201 HA 0.08 0.12 0.64 -0.75 4.52 4.61 2vxmD1 MET 201 HB2 0.03 0.07 -0.03 -0.04 2.15 2.19 2vxmD1 MET 201 HB3 0.05 -0.01 0.00 -0.04 2.03 2.04 2vxmD1 MET 201 HG2 0.05 -0.03 -0.05 -0.04 2.63 2.57 2vxmD1 MET 201 HG3 0.04 0.06 -0.06 -0.04 2.56 2.57 2vxmD1 MET 201 HE3 0.13 -0.01 -0.11 -0.04 2.10 2.06 2vxmD1 ARG 202 H -0.07 0.51 -0.09 -0.55 8.46 8.26 2vxmD1 ARG 202 HA -0.19 0.10 0.56 -0.75 4.34 4.06 2vxmD1 ARG 202 HB2 -0.28 0.02 0.05 -0.04 1.90 1.64 2vxmD1 ARG 202 HB3 -0.85 -0.01 -0.04 -0.04 1.80 0.86 2vxmD1 ARG 202 HG2 -0.40 0.01 -0.09 -0.04 1.67 1.15 2vxmD1 ARG 202 HG3 -0.16 0.07 -0.14 -0.04 1.67 1.40 2vxmD1 ARG 202 HD2 -0.30 -0.02 -0.10 -0.04 3.22 2.77 2vxmD1 ARG 202 HD3 -0.77 0.00 -0.05 -0.04 3.22 2.36 2vxmD1 MET 203 H -0.04 0.47 -0.17 -0.55 8.47 8.18 2vxmD1 MET 203 HA -0.04 0.05 0.43 -0.75 4.52 4.21 2vxmD1 MET 203 HB2 0.12 0.09 0.09 -0.04 2.15 2.41 2vxmD1 MET 203 HB3 0.02 0.04 -0.02 -0.04 2.03 2.03 2vxmD1 MET 203 HG2 -0.04 0.08 0.10 -0.04 2.63 2.73 2vxmD1 MET 203 HG3 -0.00 -0.05 -0.09 -0.04 2.56 2.38 2vxmD1 MET 203 HE3 0.04 -0.01 -0.10 -0.04 2.10 1.99 2vxmD1 LYS 204 H -0.03 0.27 -0.33 -0.55 8.42 7.78 2vxmD1 LYS 204 HA -0.33 0.06 0.37 -0.75 4.32 3.66 2vxmD1 LYS 204 HB2 -0.46 0.11 0.13 -0.04 1.87 1.61 2vxmD1 LYS 204 HB3 -0.10 0.07 0.11 -0.04 1.79 1.83 2vxmD1 LYS 204 HG2 -0.18 -0.04 -0.22 -0.04 1.46 0.98 2vxmD1 LYS 204 HG3 -0.42 -0.01 0.02 -0.04 1.46 1.00 2vxmD1 LYS 204 HD2 -0.15 0.02 -0.01 -0.04 1.69 1.50 2vxmD1 LYS 204 HD3 -0.07 0.01 -0.03 -0.04 1.68 1.55 2vxmD1 LYS 204 HE2 -0.12 -0.02 -0.05 -0.04 2.99 2.76 2vxmD1 LYS 204 HE3 -0.17 0.00 -0.02 -0.04 2.99 2.76 2vxmD1 THR 205 H 0.00 0.36 -0.40 -0.55 8.28 7.69 2vxmD1 THR 205 HA 0.03 0.04 0.36 -0.75 4.39 4.06 2vxmD1 THR 205 HB 0.32 0.07 0.10 -0.04 4.32 4.78 2vxmD1 THR 205 HG23 0.33 -0.02 -0.16 -0.04 1.22 1.33 2vxmD1 ILE 206 H 0.04 0.40 -0.37 -0.55 8.25 7.78 2vxmD1 ILE 206 HA 0.08 0.02 0.37 -0.75 4.18 3.90 2vxmD1 ILE 206 HB -0.00 0.14 0.09 -0.04 1.89 2.07 2vxmD1 ILE 206 HG12 0.17 -0.07 -0.03 -0.04 1.49 1.52 2vxmD1 ILE 206 HG13 0.08 0.22 0.08 -0.04 1.21 1.55 2vxmD1 ILE 206 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.66 2vxmD1 ILE 206 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.72 2vxmD1 GLY 207 H -0.07 0.44 -0.22 -0.55 8.43 8.04 2vxmD1 GLY 207 HA2 -0.09 0.03 0.41 -0.51 4.01 3.85 2vxmD1 GLY 207 HA3 -0.11 0.10 0.27 -0.51 4.01 3.76 2vxmD1 GLU 208 H -0.11 0.46 -0.28 -0.55 8.60 8.12 2vxmD1 GLU 208 HA -0.17 0.05 0.45 -0.75 4.29 3.86 2vxmD1 GLU 208 HB2 -0.15 0.12 0.21 -0.04 2.09 2.23 2vxmD1 GLU 208 HB3 -0.34 -0.03 -0.02 -0.04 1.99 1.56 2vxmD1 GLU 208 HG2 -0.17 -0.03 0.03 -0.04 2.34 2.13 2vxmD1 GLU 208 HG3 -0.16 0.02 0.01 -0.04 2.34 2.17 2vxmD1 HIS 209 H -0.10 0.54 -0.16 -0.55 8.41 8.15 2vxmD1 HIS 209 HA -0.44 0.04 0.48 -0.75 4.63 3.95 2vxmD1 HIS 209 HB2 -0.24 0.15 0.11 -0.04 3.26 3.24 2vxmD1 HIS 209 HB3 -0.52 -0.10 -0.01 -0.04 3.20 2.53 2vxmD1 HIS 209 HD2 -0.11 0.25 -0.00 -0.04 6.97 7.06 2vxmD1 HIS 209 HE1 -1.40 0.01 -0.06 -0.04 7.75 6.26 2vxmD1 ILE 210 H -0.14 0.46 -0.26 -0.55 8.25 7.77 2vxmD1 ILE 210 HA -0.19 -0.09 0.41 -0.75 4.18 3.56 2vxmD1 ILE 210 HB -0.12 0.08 0.07 -0.04 1.89 1.89 2vxmD1 ILE 210 HG12 -0.13 -0.09 -0.07 -0.04 1.49 1.15 2vxmD1 ILE 210 HG13 -0.12 0.27 0.01 -0.04 1.21 1.33 2vxmD1 ILE 210 HG23 -0.12 0.02 -0.23 -0.04 0.93 0.56 2vxmD1 ILE 210 HD13 -0.08 0.03 -0.17 -0.04 0.88 0.62 2vxmD1 VAL 211 H -0.16 0.34 -0.43 -0.55 8.24 7.44 2vxmD1 VAL 211 HA -0.11 0.09 0.51 -0.75 4.13 3.87 2vxmD1 VAL 211 HB -0.11 0.10 0.10 -0.04 2.12 2.16 2vxmD1 VAL 211 HG13 -0.04 -0.01 -0.06 -0.04 0.97 0.82 2vxmD1 VAL 211 HG23 -0.09 0.05 0.01 -0.04 0.95 0.88 2vxmD1 ALA 212 H -0.19 0.34 -0.03 -0.55 8.40 7.97 2vxmD1 ALA 212 HA -0.03 0.05 0.42 -0.75 4.34 4.03 2vxmD1 ALA 212 HB3 -0.19 -0.03 0.09 -0.04 1.41 1.24 2vxmD1 HIS 213 H -0.32 0.50 -0.07 -0.55 8.41 7.97 2vxmD1 HIS 213 HA 0.17 0.20 0.62 -0.75 4.63 4.86 2vxmD1 HIS 213 HB2 0.16 0.01 -0.10 -0.04 3.26 3.29 2vxmD1 HIS 213 HB3 0.12 0.10 -0.26 -0.04 3.20 3.12 2vxmD1 HIS 213 HD2 0.10 0.01 -0.12 -0.04 6.97 6.91 2vxmD1 HIS 213 HE1 0.24 -0.02 -0.08 -0.04 7.75 7.85 2vxmD1 ILE 214 H -0.38 0.38 0.13 -0.55 8.25 7.84 2vxmD1 ILE 214 HA 0.23 0.04 0.23 -0.75 4.18 3.92 2vxmD1 ILE 214 HB -0.22 -0.02 -0.08 -0.04 1.89 1.53 2vxmD1 ILE 214 HG12 -0.86 0.03 -0.05 -0.04 1.49 0.57 2vxmD1 ILE 214 HG13 -0.43 0.02 -0.08 -0.04 1.21 0.67 2vxmD1 ILE 214 HG23 -0.13 -0.00 -0.15 -0.04 0.93 0.60 2vxmD1 ILE 214 HD13 -0.75 -0.00 -0.11 -0.04 0.88 -0.02 2vxmD1 GLN 215 H -0.15 0.35 -0.38 -0.55 8.47 7.74 2vxmD1 GLN 215 HA -0.14 -0.00 0.51 -0.75 4.36 3.98 2vxmD1 GLN 215 HB2 -0.27 -0.10 0.07 -0.04 2.15 1.80 2vxmD1 GLN 215 HB3 -0.21 0.01 0.08 -0.04 2.02 1.86 2vxmD1 GLN 215 HG2 -0.36 0.06 -0.09 -0.04 2.40 1.97 2vxmD1 GLN 215 HG3 -1.35 -0.01 -0.26 -0.04 2.39 0.72 2vxmD1 GLN 215 HE21 -0.06 -0.13 0.04 -0.04 6.97 6.78 2vxmD1 GLN 215 HE22 -0.07 0.42 0.09 -0.04 7.69 8.08 2vxmD1 HIS 216 H -0.02 0.69 -0.15 -0.55 8.41 8.38 2vxmD1 HIS 216 HA 0.01 0.14 0.78 -0.75 4.63 4.81 2vxmD1 HIS 216 HB2 0.06 0.06 0.07 -0.04 3.26 3.42 2vxmD1 HIS 216 HB3 0.03 -0.05 0.17 -0.04 3.20 3.31 2vxmD1 HIS 216 HD2 0.03 0.12 -0.10 -0.04 6.97 6.97 2vxmD1 HIS 216 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.61 2vxmD1 GLU 217 H 0.09 0.21 -0.42 -0.55 8.60 7.93 2vxmD1 GLU 217 HA 0.10 0.22 0.93 -0.75 4.29 4.79 2vxmD1 GLU 217 HB2 0.28 -0.04 -0.08 -0.04 2.09 2.21 2vxmD1 GLU 217 HB3 0.16 -0.03 -0.05 -0.04 1.99 2.03 2vxmD1 GLU 217 HG2 0.16 0.09 -0.29 -0.04 2.34 2.26 2vxmD1 GLU 217 HG3 0.25 0.26 -0.50 -0.04 2.34 2.31 2vxmD1 VAL 218 H 0.05 0.36 0.13 -0.55 8.24 8.23 2vxmD1 VAL 218 HA 0.04 0.20 0.85 -0.75 4.13 4.47 2vxmD1 VAL 218 HB 0.10 0.12 -0.03 -0.04 2.12 2.27 2vxmD1 VAL 218 HG13 0.21 -0.01 -0.37 -0.04 0.97 0.76 2vxmD1 VAL 218 HG23 0.06 0.00 -0.26 -0.04 0.95 0.71 2vxmD1 ASP 219 H -0.00 0.69 0.44 -0.55 8.40 8.98 2vxmD1 ASP 219 HA -0.25 0.16 0.88 -0.75 4.63 4.66 2vxmD1 ASP 219 HB2 -0.06 -0.01 0.11 -0.04 2.71 2.71 2vxmD1 ASP 219 HB3 -0.38 -0.03 0.14 -0.04 2.70 2.39 2vxmD1 PHE 220 H 0.05 0.32 0.31 -0.55 8.34 8.46 2vxmD1 PHE 220 HA -0.08 0.22 0.94 -0.75 4.62 4.95 2vxmD1 PHE 220 HB2 -0.04 -0.03 0.07 -0.04 3.15 3.11 2vxmD1 PHE 220 HB3 -0.09 0.04 -0.01 -0.04 3.06 2.95 2vxmD1 PHE 220 HD2 -0.14 0.01 -0.16 -0.04 7.28 6.95 2vxmD1 PHE 220 HE2 -0.05 0.00 -0.14 -0.04 7.38 7.15 2vxmD1 PHE 220 HZ 0.04 -0.01 -0.11 -0.04 7.32 7.20 2vxmD1 LEU 221 H -0.03 0.74 0.35 -0.55 8.37 8.89 2vxmD1 LEU 221 HA 0.15 0.20 0.92 -0.75 4.35 4.86 2vxmD1 LEU 221 HB2 -0.02 0.01 -0.11 -0.04 1.64 1.48 2vxmD1 LEU 221 HB3 -0.06 -0.01 -0.05 -0.04 1.64 1.47 2vxmD1 LEU 221 HG -0.02 -0.02 -0.23 -0.04 1.64 1.33 2vxmD1 LEU 221 HD13 0.03 0.01 -0.16 -0.04 0.93 0.78 2vxmD1 LEU 221 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.61 2vxmD1 PHE 222 H 0.21 0.33 0.14 -0.55 8.34 8.47 2vxmD1 PHE 222 HA -0.03 0.12 0.87 -0.75 4.62 4.82 2vxmD1 PHE 222 HB2 0.16 0.14 0.10 -0.04 3.15 3.51 2vxmD1 PHE 222 HB3 -0.01 -0.01 -0.07 -0.04 3.06 2.93 2vxmD1 PHE 222 HD2 0.20 0.04 -0.25 -0.04 7.28 7.22 2vxmD1 PHE 222 HE2 0.13 -0.04 -0.26 -0.04 7.38 7.16 2vxmD1 PHE 222 HZ 0.08 0.23 -0.26 -0.04 7.32 7.33 2vxmD1 CYS 223 H -0.34 0.64 0.34 -0.55 8.50 8.59 2vxmD1 CYS 223 HA -0.09 0.05 0.88 -0.75 4.58 4.67 2vxmD1 CYS 223 HB2 -1.53 0.06 0.12 -0.04 2.97 1.58 2vxmD1 CYS 223 HB3 -0.33 -0.01 -0.01 -0.04 2.97 2.58 2vxmD1 MET 224 H -0.04 0.52 0.30 -0.55 8.47 8.71 2vxmD1 MET 224 HA -0.05 0.32 0.97 -0.75 4.52 5.00 2vxmD1 MET 224 HB2 -0.00 0.04 -0.05 -0.04 2.15 2.09 2vxmD1 MET 224 HB3 -0.13 0.09 -0.04 -0.04 2.03 1.91 2vxmD1 MET 224 HG2 -0.08 0.08 0.11 -0.04 2.63 2.70 2vxmD1 MET 224 HG3 -0.06 -0.05 -0.44 -0.04 2.56 1.96 2vxmD1 MET 224 HE3 -0.59 -0.01 -0.14 -0.04 2.10 1.32 2vxmD1 ASP 225 H -0.07 0.43 0.26 -0.55 8.40 8.46 2vxmD1 ASP 225 HA -0.17 0.02 0.69 -0.75 4.63 4.42 2vxmD1 ASP 225 HB2 -0.01 0.10 0.17 -0.04 2.71 2.92 2vxmD1 ASP 225 HB3 -0.19 -0.08 -0.07 -0.04 2.70 2.32 2vxmD1 VAL 226 H -0.27 0.12 0.22 -0.55 8.24 7.76 2vxmD1 VAL 226 HA -0.73 0.19 0.50 -0.75 4.13 3.34 2vxmD1 VAL 226 HB -0.21 0.11 0.04 -0.04 2.12 2.02 2vxmD1 VAL 226 HG13 -0.09 -0.03 0.06 -0.04 0.97 0.87 2vxmD1 VAL 226 HG23 0.00 -0.02 -0.17 -0.04 0.95 0.72 2vxmD1 ASP 227 H -0.36 0.01 -0.01 -0.55 8.40 7.49 2vxmD1 ASP 227 HA -0.75 0.12 0.34 -0.75 4.63 3.58 2vxmD1 ASP 227 HB2 -0.92 0.09 0.21 -0.04 2.71 2.06 2vxmD1 ASP 227 HB3 -0.94 -0.04 0.13 -0.04 2.70 1.81 2vxmD1 GLN 228 H -0.01 0.58 -0.77 -0.55 8.47 7.72 2vxmD1 GLN 228 HA 0.24 0.18 0.79 -0.75 4.36 4.81 2vxmD1 GLN 228 HB2 0.12 -0.03 0.06 -0.04 2.15 2.27 2vxmD1 GLN 228 HB3 0.52 -0.10 -0.30 -0.04 2.02 2.10 2vxmD1 GLN 228 HG2 -0.01 0.29 -0.13 -0.04 2.40 2.51 2vxmD1 GLN 228 HG3 -0.02 -0.02 -0.38 -0.04 2.39 1.92 2vxmD1 GLN 228 HE21 -0.01 0.11 -0.09 -0.04 6.97 6.94 2vxmD1 GLN 228 HE22 -0.08 0.10 0.07 -0.04 7.69 7.75 2vxmD1 VAL 229 H 0.08 0.21 0.13 -0.55 8.24 8.11 2vxmD1 VAL 229 HA 0.26 0.17 0.93 -0.75 4.13 4.73 2vxmD1 VAL 229 HB 0.14 -0.03 -0.06 -0.04 2.12 2.14 2vxmD1 VAL 229 HG13 0.19 0.03 -0.16 -0.04 0.97 0.99 2vxmD1 VAL 229 HG23 0.21 -0.01 -0.38 -0.04 0.95 0.73 2vxmD1 PHE 230 H 0.52 0.15 0.11 -0.55 8.34 8.56 2vxmD1 PHE 230 HA 0.13 0.00 0.53 -0.75 4.62 4.52 2vxmD1 PHE 230 HB2 0.31 -0.00 -0.04 -0.04 3.15 3.37 2vxmD1 PHE 230 HB3 0.27 0.11 -0.05 -0.04 3.06 3.35 2vxmD1 PHE 230 HD2 0.12 0.02 -0.04 -0.04 7.28 7.34 2vxmD1 PHE 230 HE2 -0.38 0.03 -0.06 -0.04 7.38 6.93 2vxmD1 PHE 230 HZ -0.44 0.04 -0.08 -0.04 7.32 6.80 2vxmD1 GLN 231 H 0.09 -0.01 0.25 -0.55 8.47 8.26 2vxmD1 GLN 231 HA 0.06 0.20 0.83 -0.75 4.36 4.70 2vxmD1 GLN 231 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.18 2vxmD1 GLN 231 HB3 0.00 0.01 0.05 -0.04 2.02 2.03 2vxmD1 GLN 231 HG2 0.04 0.04 -0.02 -0.04 2.40 2.42 2vxmD1 GLN 231 HG3 0.02 0.03 0.01 -0.04 2.39 2.40 2vxmD1 GLN 231 HE21 0.07 -0.02 -0.08 -0.04 6.97 6.90 2vxmD1 GLN 231 HE22 0.05 0.02 -0.06 -0.04 7.69 7.65 2vxmD1 ASP 232 H -0.07 -0.00 0.15 -0.55 8.40 7.93 2vxmD1 ASP 232 HA -0.39 0.23 0.75 -0.75 4.63 4.47 2vxmD1 ASP 232 HB2 -0.08 -0.01 -0.11 -0.04 2.71 2.47 2vxmD1 ASP 232 HB3 -0.07 0.07 -0.04 -0.04 2.70 2.62 2vxmD1 LYS 233 H -0.00 0.11 0.11 -0.55 8.42 8.09 2vxmD1 LYS 233 HA 0.22 0.11 0.43 -0.75 4.32 4.33 2vxmD1 LYS 233 HB2 0.09 -0.06 0.17 -0.04 1.87 2.02 2vxmD1 LYS 233 HB3 0.11 -0.04 -0.01 -0.04 1.79 1.80 2vxmD1 LYS 233 HG2 0.13 -0.01 0.07 -0.04 1.46 1.61 2vxmD1 LYS 233 HG3 0.09 -0.03 0.05 -0.04 1.46 1.53 2vxmD1 LYS 233 HD2 0.08 -0.06 0.04 -0.04 1.69 1.71 2vxmD1 LYS 233 HD3 0.18 0.06 0.14 -0.04 1.68 2.02 2vxmD1 LYS 233 HE2 0.07 -0.08 0.01 -0.04 2.99 2.95 2vxmD1 LYS 233 HE3 0.06 0.16 0.06 -0.04 2.99 3.22 2vxmD1 PHE 234 H 0.35 0.39 -0.09 -0.55 8.34 8.44 2vxmD1 PHE 234 HA 0.29 0.11 0.68 -0.75 4.62 4.95 2vxmD1 PHE 234 HB2 0.59 0.02 -0.02 -0.04 3.15 3.70 2vxmD1 PHE 234 HB3 0.38 -0.04 0.14 -0.04 3.06 3.50 2vxmD1 PHE 234 HD2 0.10 -0.02 -0.09 -0.04 7.28 7.22 2vxmD1 PHE 234 HE2 -0.61 0.02 -0.16 -0.04 7.38 6.58 2vxmD1 PHE 234 HZ -0.37 -0.00 -0.17 -0.04 7.32 6.73 2vxmD1 GLY 235 H 0.02 0.17 -0.24 -0.55 8.43 7.83 2vxmD1 GLY 235 HA2 -0.04 0.17 0.52 -0.51 4.01 4.15 2vxmD1 GLY 235 HA3 -0.02 -0.02 0.32 -0.51 4.01 3.78 2vxmD1 VAL 236 H -0.07 0.22 0.09 -0.55 8.24 7.93 2vxmD1 VAL 236 HA -0.31 0.17 0.40 -0.75 4.13 3.63 2vxmD1 VAL 236 HB -0.47 0.04 0.09 -0.04 2.12 1.74 2vxmD1 VAL 236 HG13 -0.57 0.04 -0.04 -0.04 0.97 0.35 2vxmD1 VAL 236 HG23 0.09 0.00 -0.13 -0.04 0.95 0.87 2vxmD1 GLU 237 H -0.22 0.03 -0.70 -0.55 8.60 7.16 2vxmD1 GLU 237 HA -0.37 0.17 0.51 -0.75 4.29 3.85 2vxmD1 GLU 237 HB2 -0.21 0.05 0.05 -0.04 2.09 1.94 2vxmD1 GLU 237 HB3 -0.25 -0.12 -0.04 -0.04 1.99 1.54 2vxmD1 GLU 237 HG2 -0.50 0.13 -0.46 -0.04 2.34 1.47 2vxmD1 GLU 237 HG3 -2.00 -0.02 -0.12 -0.04 2.34 0.16 2vxmD1 THR 238 H -0.27 0.23 -0.44 -0.55 8.28 7.25 2vxmD1 THR 238 HA -0.20 0.19 0.62 -0.75 4.39 4.25 2vxmD1 THR 238 HB -0.25 -0.03 -0.05 -0.04 4.32 3.95 2vxmD1 THR 238 HG23 -0.98 -0.04 -0.16 -0.04 1.22 -0.00 2vxmD1 LEU 239 H -0.30 0.16 -0.39 -0.55 8.37 7.30 2vxmD1 LEU 239 HA -0.27 0.05 0.37 -0.75 4.35 3.75 2vxmD1 LEU 239 HB2 -0.64 0.08 -0.01 -0.04 1.64 1.04 2vxmD1 LEU 239 HB3 -1.45 -0.00 -0.05 -0.04 1.64 0.09 2vxmD1 LEU 239 HG -0.56 -0.11 -0.02 -0.04 1.64 0.91 2vxmD1 LEU 239 HD13 -1.48 0.01 -0.07 -0.04 0.93 -0.65 2vxmD1 LEU 239 HD23 -0.56 0.01 -0.12 -0.04 0.89 0.18 2vxmD1 GLY 240 H -0.16 0.27 0.10 -0.55 8.43 8.09 2vxmD1 GLY 240 HA2 0.07 0.08 0.26 -0.51 4.01 3.92 2vxmD1 GLY 240 HA3 0.04 0.11 0.21 -0.51 4.01 3.87 2vxmD1 GLU 241 H 0.13 0.21 0.11 -0.55 8.60 8.50 2vxmD1 GLU 241 HA 0.13 0.04 0.53 -0.75 4.29 4.23 2vxmD1 GLU 241 HB2 0.10 -0.00 0.23 -0.04 2.09 2.38 2vxmD1 GLU 241 HB3 0.09 0.05 0.05 -0.04 1.99 2.13 2vxmD1 GLU 241 HG2 0.11 0.00 0.10 -0.04 2.34 2.51 2vxmD1 GLU 241 HG3 0.09 0.06 0.08 -0.04 2.34 2.52 2vxmD1 SER 242 H 0.08 0.10 -0.07 -0.55 8.46 8.02 2vxmD1 SER 242 HA 0.08 0.30 0.92 -0.75 4.49 5.03 2vxmD1 SER 242 HB2 0.24 0.11 0.04 -0.04 3.95 4.31 2vxmD1 SER 242 HB3 0.15 0.01 -0.06 -0.04 3.93 3.99 2vxmD1 VAL 243 H 0.02 0.63 0.04 -0.55 8.24 8.38 2vxmD1 VAL 243 HA -0.02 0.31 0.82 -0.75 4.13 4.48 2vxmD1 VAL 243 HB 0.07 -0.16 -0.10 -0.04 2.12 1.89 2vxmD1 VAL 243 HG13 0.17 -0.00 -0.27 -0.04 0.97 0.83 2vxmD1 VAL 243 HG23 0.02 0.05 -0.26 -0.04 0.95 0.73 2vxmD1 ALA 244 H -0.13 0.46 0.32 -0.55 8.40 8.50 2vxmD1 ALA 244 HA -0.00 0.13 0.93 -0.75 4.34 4.65 2vxmD1 ALA 244 HB3 -1.08 0.02 0.01 -0.04 1.41 0.31 2vxmD1 GLN 245 H 0.17 0.31 0.23 -0.55 8.47 8.64 2vxmD1 GLN 245 HA 0.04 0.13 0.76 -0.75 4.36 4.54 2vxmD1 GLN 245 HB2 0.16 0.01 -0.02 -0.04 2.15 2.26 2vxmD1 GLN 245 HB3 0.18 0.05 0.19 -0.04 2.02 2.40 2vxmD1 GLN 245 HG2 0.12 -0.11 -0.12 -0.04 2.40 2.25 2vxmD1 GLN 245 HG3 0.10 0.01 -0.36 -0.04 2.39 2.10 2vxmD1 GLN 245 HE21 0.00 -0.04 -0.10 -0.04 6.97 6.79 2vxmD1 GLN 245 HE22 0.10 -0.06 -0.13 -0.04 7.69 7.56 2vxmD1 LEU 246 H 0.00 0.57 0.11 -0.55 8.37 8.51 2vxmD1 LEU 246 HA 0.15 0.06 0.66 -0.75 4.35 4.46 2vxmD1 LEU 246 HB2 -0.12 0.14 0.19 -0.04 1.64 1.80 2vxmD1 LEU 246 HB3 0.03 -0.02 -0.06 -0.04 1.64 1.56 2vxmD1 LEU 246 HG -0.11 0.01 -0.15 -0.04 1.64 1.35 2vxmD1 LEU 246 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 2vxmD1 LEU 246 HD23 0.03 0.00 -0.10 -0.04 0.89 0.78 2vxmD1 GLN 247 H 0.21 0.41 0.33 -0.55 8.47 8.87 2vxmD1 GLN 247 HA 0.16 0.03 0.42 -0.75 4.36 4.23 2vxmD1 GLN 247 HB2 0.33 -0.05 -0.09 -0.04 2.15 2.30 2vxmD1 GLN 247 HB3 0.52 0.12 -0.02 -0.04 2.02 2.60 2vxmD1 GLN 247 HG2 0.31 -0.17 -0.24 -0.04 2.40 2.26 2vxmD1 GLN 247 HG3 0.20 -0.01 0.06 -0.04 2.39 2.60 2vxmD1 GLN 247 HE21 0.10 0.02 -0.03 -0.04 6.97 7.02 2vxmD1 GLN 247 HE22 0.13 -0.01 -0.00 -0.04 7.69 7.77 2vxmD1 ALA 248 H 0.13 0.17 0.23 -0.55 8.40 8.38 2vxmD1 ALA 248 HA 0.13 0.11 0.51 -0.75 4.34 4.33 2vxmD1 ALA 248 HB3 0.09 0.04 0.15 -0.04 1.41 1.65 2vxmD1 TRP 249 H 0.24 0.10 0.02 -0.55 7.97 7.77 2vxmD1 TRP 249 HA -0.23 0.08 0.26 -0.75 4.62 3.97 2vxmD1 TRP 249 HB2 -0.24 -0.02 0.10 -0.04 3.23 3.03 2vxmD1 TRP 249 HB3 -0.74 -0.01 -0.07 -0.04 3.23 2.37 2vxmD1 TRP 249 HD1 -3.02 -0.00 -0.16 -0.04 7.22 4.00 2vxmD1 TRP 249 HE1 -0.74 0.01 -0.01 -0.04 10.20 9.42 2vxmD1 TRP 249 HE3 -0.16 -0.02 0.02 -0.04 7.59 7.38 2vxmD1 TRP 249 HZ2 -0.21 0.00 0.00 -0.04 7.44 7.20 2vxmD1 TRP 249 HZ3 -0.22 0.02 0.00 -0.04 7.13 6.89 2vxmD1 TRP 249 HH2 -0.17 0.00 0.00 -0.04 7.19 6.98 2vxmD1 TRP 250 H 0.22 0.10 -0.92 -0.55 7.97 6.83 2vxmD1 TRP 250 HA 0.00 0.21 0.89 -0.75 4.62 4.97 2vxmD1 TRP 250 HB2 -0.04 0.06 -0.09 -0.04 3.23 3.12 2vxmD1 TRP 250 HB3 0.15 -0.03 0.00 -0.04 3.23 3.31 2vxmD1 TRP 250 HD1 -0.12 -0.00 -0.19 -0.04 7.22 6.88 2vxmD1 TRP 250 HE1 -0.36 -0.02 -0.10 -0.04 10.20 9.68 2vxmD1 TRP 250 HE3 0.13 -0.04 -0.10 -0.04 7.59 7.54 2vxmD1 TRP 250 HZ2 -0.02 -0.03 -0.04 -0.04 7.44 7.31 2vxmD1 TRP 250 HZ3 0.13 -0.01 -0.04 -0.04 7.13 7.16 2vxmD1 TRP 250 HH2 0.19 -0.00 -0.02 -0.04 7.19 7.32 2vxmD1 TYR 251 H 0.30 0.52 0.11 -0.55 8.29 8.67 2vxmD1 TYR 251 HA 0.24 0.03 0.36 -0.75 4.56 4.44 2vxmD1 TYR 251 HB2 0.16 0.02 0.22 -0.04 3.06 3.43 2vxmD1 TYR 251 HB3 0.11 -0.06 0.18 -0.04 2.98 3.17 2vxmD1 TYR 251 HD2 0.23 0.00 0.01 -0.04 7.15 7.36 2vxmD1 TYR 251 HE2 0.32 0.02 0.02 -0.04 6.85 7.17 2vxmD1 LYS 252 H -0.13 0.08 -0.03 -0.55 8.42 7.79 2vxmD1 LYS 252 HA -0.29 0.16 0.55 -0.75 4.32 3.98 2vxmD1 LYS 252 HB2 -0.71 -0.05 0.14 -0.04 1.87 1.21 2vxmD1 LYS 252 HB3 -0.19 -0.01 0.20 -0.04 1.79 1.74 2vxmD1 LYS 252 HG2 -0.21 -0.02 0.06 -0.04 1.46 1.25 2vxmD1 LYS 252 HG3 -0.16 0.01 0.08 -0.04 1.46 1.35 2vxmD1 LYS 252 HD2 -0.31 0.12 0.03 -0.04 1.69 1.49 2vxmD1 LYS 252 HD3 -0.63 -0.05 0.02 -0.04 1.68 0.97 2vxmD1 LYS 252 HE2 -0.09 -0.01 -0.00 -0.04 2.99 2.84 2vxmD1 LYS 252 HE3 -0.09 0.01 -0.00 -0.04 2.99 2.87 2vxmD1 ALA 253 H 0.23 0.70 -0.18 -0.55 8.40 8.59 2vxmD1 ALA 253 HA 0.03 0.15 0.91 -0.75 4.34 4.67 2vxmD1 ALA 253 HB3 0.38 -0.02 -0.02 -0.04 1.41 1.71 2vxmD1 ASP 254 H -0.07 0.10 0.15 -0.55 8.40 8.03 2vxmD1 ASP 254 HA -0.22 0.28 0.69 -0.75 4.63 4.63 2vxmD1 ASP 254 HB2 -0.12 -0.11 0.21 -0.04 2.71 2.65 2vxmD1 ASP 254 HB3 -0.13 0.05 0.07 -0.04 2.70 2.65 2vxmD1 PRO 255 HA -1.93 0.01 0.20 -0.51 4.44 2.20 2vxmD1 PRO 255 HB2 -0.15 0.03 -0.03 -0.04 2.28 2.09 2vxmD1 PRO 255 HB3 -0.07 0.07 -0.03 -0.04 2.02 1.95 2vxmD1 PRO 255 HG2 -0.12 0.11 0.04 -0.04 2.03 2.01 2vxmD1 PRO 255 HG3 -0.19 0.07 -0.09 -0.04 2.03 1.78 2vxmD1 PRO 255 HD2 -0.21 0.05 0.19 -0.04 3.68 3.67 2vxmD1 PRO 255 HD3 -0.28 0.42 0.37 -0.04 3.65 4.11 2vxmD1 ASN 256 H -0.34 0.10 -1.05 -0.55 8.53 6.69 2vxmD1 ASN 256 HA 0.06 0.22 0.88 -0.75 4.76 5.17 2vxmD1 ASN 256 HB2 -0.00 -0.02 -0.06 -0.04 2.88 2.76 2vxmD1 ASN 256 HB3 0.24 -0.00 0.05 -0.04 2.79 3.04 2vxmD1 ASN 256 HD21 -0.03 0.06 -0.11 -0.04 7.03 6.91 2vxmD1 ASN 256 HD22 -0.05 -0.03 -0.10 -0.04 7.74 7.51 2vxmD1 ASP 257 H -0.26 0.66 0.31 -0.55 8.40 8.56 2vxmD1 ASP 257 HA 0.04 0.11 0.63 -0.75 4.63 4.65 2vxmD1 ASP 257 HB2 0.01 0.03 0.15 -0.04 2.71 2.86 2vxmD1 ASP 257 HB3 0.22 -0.01 0.11 -0.04 2.70 2.98 2vxmD1 PHE 258 H -0.42 0.05 -0.33 -0.55 8.34 7.08 2vxmD1 PHE 258 HA -1.24 0.01 0.28 -0.75 4.62 2.91 2vxmD1 PHE 258 HB2 -0.88 0.13 -0.19 -0.04 3.15 2.16 2vxmD1 PHE 258 HB3 -1.03 -0.05 -0.18 -0.04 3.06 1.76 2vxmD1 PHE 258 HD2 -0.50 0.03 -0.20 -0.04 7.28 6.58 2vxmD1 PHE 258 HE2 0.06 0.09 -0.33 -0.04 7.38 7.16 2vxmD1 PHE 258 HZ 0.03 0.20 -0.14 -0.04 7.32 7.37 2vxmD1 THR 259 H -1.28 0.08 0.01 -0.55 8.28 6.54 2vxmD1 THR 259 HA -0.06 0.25 0.67 -0.75 4.39 4.50 2vxmD1 THR 259 HB 0.66 -0.06 0.15 -0.04 4.32 5.03 2vxmD1 THR 259 HG23 0.12 0.03 -0.03 -0.04 1.22 1.30 2vxmD1 TYR 260 H -0.08 0.33 -0.60 -0.55 8.29 7.40 2vxmD1 TYR 260 HA 0.17 0.02 0.38 -0.75 4.56 4.37 2vxmD1 TYR 260 HB2 -0.10 0.10 -0.15 -0.04 3.06 2.87 2vxmD1 TYR 260 HB3 -0.06 0.03 0.01 -0.04 2.98 2.92 2vxmD1 TYR 260 HD2 0.03 0.04 -0.12 -0.04 7.15 7.07 2vxmD1 TYR 260 HE2 0.01 0.08 0.00 -0.04 6.85 6.91 2vxmD1 GLU 261 H 0.09 0.28 0.07 -0.55 8.60 8.49 2vxmD1 GLU 261 HA 0.05 -0.01 0.59 -0.75 4.29 4.16 2vxmD1 GLU 261 HB2 -0.04 -0.18 0.03 -0.04 2.09 1.85 2vxmD1 GLU 261 HB3 -0.02 0.29 -0.27 -0.04 1.99 1.95 2vxmD1 GLU 261 HG2 -0.05 -0.12 -0.14 -0.04 2.34 1.99 2vxmD1 GLU 261 HG3 0.06 0.17 -0.41 -0.04 2.34 2.12 2vxmD1 ARG 262 H 0.06 0.13 0.13 -0.55 8.46 8.23 2vxmD1 ARG 262 HA 0.18 0.30 0.65 -0.75 4.34 4.71 2vxmD1 ARG 262 HB2 0.12 -0.05 0.05 -0.04 1.90 1.97 2vxmD1 ARG 262 HB3 0.19 -0.01 0.04 -0.04 1.80 1.98 2vxmD1 ARG 262 HG2 0.01 0.12 -0.10 -0.04 1.67 1.66 2vxmD1 ARG 262 HG3 0.13 0.01 -0.02 -0.04 1.67 1.75 2vxmD1 ARG 262 HD2 -1.06 -0.07 -0.05 -0.04 3.22 1.99 2vxmD1 ARG 262 HD3 -0.24 0.09 -0.33 -0.04 3.22 2.70 2vxmD1 ARG 263 H 0.04 0.01 -0.05 -0.55 8.46 7.91 2vxmD1 ARG 263 HA -0.03 0.11 0.47 -0.75 4.34 4.13 2vxmD1 ARG 263 HB2 -0.02 -0.08 0.14 -0.04 1.90 1.90 2vxmD1 ARG 263 HB3 -0.04 0.05 0.05 -0.04 1.80 1.81 2vxmD1 ARG 263 HG2 -0.00 0.07 0.02 -0.04 1.67 1.72 2vxmD1 ARG 263 HG3 -0.00 -0.06 0.08 -0.04 1.67 1.65 2vxmD1 ARG 263 HD2 -0.03 0.01 0.02 -0.04 3.22 3.18 2vxmD1 ARG 263 HD3 -0.02 0.05 0.02 -0.04 3.22 3.23 2vxmD1 LYS 264 H -0.30 0.24 0.21 -0.55 8.42 8.01 2vxmD1 LYS 264 HA -0.77 0.11 0.20 -0.75 4.32 3.11 2vxmD1 LYS 264 HB2 -1.08 0.03 0.12 -0.04 1.87 0.90 2vxmD1 LYS 264 HB3 -1.40 0.07 0.10 -0.04 1.79 0.52 2vxmD1 LYS 264 HG2 -0.26 -0.05 0.02 -0.04 1.46 1.13 2vxmD1 LYS 264 HG3 -0.25 0.01 -0.10 -0.04 1.46 1.08 2vxmD1 LYS 264 HD2 -0.22 0.02 0.02 -0.04 1.69 1.46 2vxmD1 LYS 264 HD3 -0.22 0.01 0.03 -0.04 1.68 1.46 2vxmD1 LYS 264 HE2 -0.09 -0.02 -0.01 -0.04 2.99 2.83 2vxmD1 LYS 264 HE3 -0.09 0.00 -0.02 -0.04 2.99 2.84 2vxmD1 GLU 265 H -0.10 0.26 -0.78 -0.55 8.60 7.44 2vxmD1 GLU 265 HA -0.07 0.20 0.75 -0.75 4.29 4.41 2vxmD1 GLU 265 HB2 -0.05 -0.06 -0.03 -0.04 2.09 1.91 2vxmD1 GLU 265 HB3 -0.04 0.06 -0.02 -0.04 1.99 1.95 2vxmD1 GLU 265 HG2 -0.05 0.03 -0.06 -0.04 2.34 2.22 2vxmD1 GLU 265 HG3 -0.06 0.06 -0.09 -0.04 2.34 2.21 2vxmD1 SER 266 H -0.01 0.25 0.08 -0.55 8.46 8.23 2vxmD1 SER 266 HA 0.02 0.19 0.65 -0.75 4.49 4.59 2vxmD1 SER 266 HB2 0.03 -0.18 -0.01 -0.04 3.95 3.75 2vxmD1 SER 266 HB3 -0.00 0.04 -0.07 -0.04 3.93 3.86 2vxmD1 ALA 267 H 0.09 0.16 0.13 -0.55 8.40 8.23 2vxmD1 ALA 267 HA 0.06 0.18 0.37 -0.75 4.34 4.20 2vxmD1 ALA 267 HB3 0.07 0.00 0.08 -0.04 1.41 1.52 2vxmD1 ALA 268 H 0.08 -0.08 -0.38 -0.55 8.40 7.47 2vxmD1 ALA 268 HA -0.04 0.11 0.25 -0.75 4.34 3.91 2vxmD1 ALA 268 HB3 -0.65 -0.05 -0.13 -0.04 1.41 0.54 2vxmD1 TYR 269 H 0.12 0.41 -0.84 -0.55 8.29 7.43 2vxmD1 TYR 269 HA -0.06 0.23 0.31 -0.75 4.56 4.29 2vxmD1 TYR 269 HB2 -0.03 -0.07 -0.24 -0.04 3.06 2.68 2vxmD1 TYR 269 HB3 -0.03 0.16 -0.07 -0.04 2.98 3.00 2vxmD1 TYR 269 HD2 -0.03 0.02 -0.26 -0.04 7.15 6.84 2vxmD1 TYR 269 HE2 -0.01 -0.01 -0.09 -0.04 6.85 6.71 2vxmD1 ILE 270 H -0.39 0.48 0.16 -0.55 8.25 7.95 2vxmD1 ILE 270 HA -0.55 0.14 0.71 -0.75 4.18 3.72 2vxmD1 ILE 270 HB -0.35 -0.12 0.04 -0.04 1.89 1.42 2vxmD1 ILE 270 HG12 -0.33 0.03 -0.01 -0.04 1.49 1.14 2vxmD1 ILE 270 HG13 -0.33 0.09 -0.42 -0.04 1.21 0.51 2vxmD1 ILE 270 HG23 -0.26 0.04 -0.17 -0.04 0.93 0.50 2vxmD1 ILE 270 HD13 -0.76 -0.04 -0.19 -0.04 0.88 -0.14 2vxmD1 PRO 271 HA -0.07 0.06 0.46 -0.51 4.44 4.37 2vxmD1 PRO 271 HB2 -0.01 0.00 -0.10 -0.04 2.28 2.13 2vxmD1 PRO 271 HB3 0.14 0.01 0.09 -0.04 2.02 2.22 2vxmD1 PRO 271 HG2 -0.05 0.03 0.02 -0.04 2.03 1.99 2vxmD1 PRO 271 HG3 -0.14 0.04 -0.02 -0.04 2.03 1.87 2vxmD1 PRO 271 HD2 -0.24 0.06 0.12 -0.04 3.68 3.58 2vxmD1 PRO 271 HD3 -0.55 0.22 0.12 -0.04 3.65 3.39 2vxmD1 PHE 272 H 0.25 0.08 0.16 -0.55 8.34 8.28 2vxmD1 PHE 272 HA 0.04 0.18 0.62 -0.75 4.62 4.71 2vxmD1 PHE 272 HB2 0.04 -0.06 0.21 -0.04 3.15 3.30 2vxmD1 PHE 272 HB3 0.01 0.00 0.03 -0.04 3.06 3.07 2vxmD1 PHE 272 HD2 0.03 -0.05 0.10 -0.04 7.28 7.33 2vxmD1 PHE 272 HE2 0.03 0.15 0.08 -0.04 7.38 7.59 2vxmD1 PHE 272 HZ 0.04 -0.03 0.02 -0.04 7.32 7.30 2vxmD1 GLY 273 H 0.08 0.39 0.05 -0.55 8.43 8.40 2vxmD1 GLY 273 HA2 0.06 -0.05 0.30 -0.51 4.01 3.81 2vxmD1 GLY 273 HA3 0.06 0.10 0.73 -0.51 4.01 4.39 2vxmD1 GLU 274 H 0.01 0.10 -0.20 -0.55 8.60 7.97 2vxmD1 GLU 274 HA 0.03 0.03 0.40 -0.75 4.29 3.99 2vxmD1 GLU 274 HB2 -0.06 0.06 0.00 -0.04 2.09 2.05 2vxmD1 GLU 274 HB3 -0.03 -0.02 0.09 -0.04 1.99 1.99 2vxmD1 GLU 274 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.27 2vxmD1 GLU 274 HG3 -0.04 -0.02 -0.02 -0.04 2.34 2.22 2vxmD1 GLY 275 H 0.07 0.05 0.11 -0.55 8.43 8.12 2vxmD1 GLY 275 HA2 0.22 -0.05 0.39 -0.51 4.01 4.05 2vxmD1 GLY 275 HA3 0.35 0.27 0.92 -0.51 4.01 5.05 2vxmD1 ASP 276 H 0.28 0.08 0.20 -0.55 8.40 8.41 2vxmD1 ASP 276 HA -0.06 0.21 0.96 -0.75 4.63 4.99 2vxmD1 ASP 276 HB2 0.66 0.01 0.11 -0.04 2.71 3.45 2vxmD1 ASP 276 HB3 0.19 -0.05 0.07 -0.04 2.70 2.87 2vxmD1 PHE 277 H 0.24 0.19 0.24 -0.55 8.34 8.46 2vxmD1 PHE 277 HA 0.14 0.25 0.62 -0.75 4.62 4.88 2vxmD1 PHE 277 HB2 -0.66 -0.04 -0.18 -0.04 3.15 2.23 2vxmD1 PHE 277 HB3 -0.09 0.01 0.01 -0.04 3.06 2.95 2vxmD1 PHE 277 HD2 0.30 -0.00 -0.09 -0.04 7.28 7.45 2vxmD1 PHE 277 HE2 0.13 -0.03 -0.05 -0.04 7.38 7.40 2vxmD1 PHE 277 HZ -0.07 -0.06 -0.06 -0.04 7.32 7.09 2vxmD1 TYR 278 H -0.21 0.28 0.03 -0.55 8.29 7.84 2vxmD1 TYR 278 HA -0.26 0.17 0.85 -0.75 4.56 4.55 2vxmD1 TYR 278 HB2 -1.71 0.01 -0.06 -0.04 3.06 1.25 2vxmD1 TYR 278 HB3 -0.43 -0.01 0.09 -0.04 2.98 2.58 2vxmD1 TYR 278 HD2 -0.24 -0.05 -0.22 -0.04 7.15 6.60 2vxmD1 TYR 278 HE2 0.03 -0.02 -0.29 -0.04 6.85 6.53 2vxmD1 TYR 279 H -0.25 0.18 0.03 -0.55 8.29 7.70 2vxmD1 TYR 279 HA 0.09 0.10 0.89 -0.75 4.56 4.87 2vxmD1 TYR 279 HB2 0.16 -0.06 -0.06 -0.04 3.06 3.06 2vxmD1 TYR 279 HB3 0.10 0.18 0.13 -0.04 2.98 3.36 2vxmD1 TYR 279 HD2 0.09 -0.00 -0.21 -0.04 7.15 6.98 2vxmD1 TYR 279 HE2 0.07 0.05 -0.15 -0.04 6.85 6.78 2vxmD1 ARG 280 H 0.22 0.43 0.18 -0.55 8.46 8.74 2vxmD1 ARG 280 HA 0.17 0.09 0.63 -0.75 4.34 4.47 2vxmD1 ARG 280 HB2 0.18 0.00 0.02 -0.04 1.90 2.05 2vxmD1 ARG 280 HB3 0.16 0.06 -0.00 -0.04 1.80 1.98 2vxmD1 ARG 280 HG2 0.15 -0.47 0.04 -0.04 1.67 1.35 2vxmD1 ARG 280 HG3 0.16 0.04 0.07 -0.04 1.67 1.90 2vxmD1 ARG 280 HD2 0.07 -0.00 -0.01 -0.04 3.22 3.23 2vxmD1 ARG 280 HD3 0.05 0.01 -0.00 -0.04 3.22 3.24 2vxmD1 ALA 281 H 0.13 0.12 0.15 -0.55 8.40 8.25 2vxmD1 ALA 281 HA 0.10 0.25 0.57 -0.75 4.34 4.50 2vxmD1 ALA 281 HB3 0.05 -0.00 0.00 -0.04 1.41 1.42 2vxmD1 ALA 282 H 0.16 0.01 -0.24 -0.55 8.40 7.78 2vxmD1 ALA 282 HA 0.12 0.02 0.35 -0.75 4.34 4.08 2vxmD1 ALA 282 HB3 0.19 0.01 0.01 -0.04 1.41 1.57 2vxmD1 ILE 283 H 0.22 0.23 -0.41 -0.55 8.25 7.75 2vxmD1 ILE 283 HA 0.10 0.34 0.77 -0.75 4.18 4.64 2vxmD1 ILE 283 HB 0.17 -0.06 -0.07 -0.04 1.89 1.88 2vxmD1 ILE 283 HG12 -0.05 0.09 -0.06 -0.04 1.49 1.42 2vxmD1 ILE 283 HG13 0.05 -0.19 -0.70 -0.04 1.21 0.33 2vxmD1 ILE 283 HG23 0.16 0.01 -0.20 -0.04 0.93 0.85 2vxmD1 ILE 283 HD13 0.02 0.01 -0.20 -0.04 0.88 0.67 2vxmD1 PHE 284 H 0.02 0.56 0.24 -0.55 8.34 8.60 2vxmD1 PHE 284 HA 0.21 0.11 0.42 -0.75 4.62 4.60 2vxmD1 PHE 284 HB2 0.26 0.10 0.20 -0.04 3.15 3.67 2vxmD1 PHE 284 HB3 0.18 0.11 -0.10 -0.04 3.06 3.20 2vxmD1 PHE 284 HD2 0.03 0.08 -0.26 -0.04 7.28 7.08 2vxmD1 PHE 284 HE2 -0.07 -0.01 -0.12 -0.04 7.38 7.13 2vxmD1 PHE 284 HZ -0.08 -0.05 -0.10 -0.04 7.32 7.05 2vxmD1 GLY 285 H 0.22 0.60 0.30 -0.55 8.43 9.01 2vxmD1 GLY 285 HA2 -0.12 -0.01 0.41 -0.51 4.01 3.77 2vxmD1 GLY 285 HA3 -0.43 0.14 0.64 -0.51 4.01 3.85 2vxmD1 GLY 286 H -0.34 0.77 0.40 -0.55 8.43 8.72 2vxmD1 GLY 286 HA2 -0.02 0.12 0.26 -0.51 4.01 3.87 2vxmD1 GLY 286 HA3 0.01 0.22 0.78 -0.51 4.01 4.51 2vxmD1 THR 287 H 0.01 0.44 0.41 -0.55 8.28 8.59 2vxmD1 THR 287 HA -0.31 0.39 0.74 -0.75 4.39 4.45 2vxmD1 THR 287 HB -0.21 0.06 0.22 -0.04 4.32 4.36 2vxmD1 THR 287 HG23 -0.20 0.05 0.17 -0.04 1.22 1.21 2vxmD1 PRO 288 HA -0.09 0.00 0.33 -0.51 4.44 4.17 2vxmD1 PRO 288 HB2 -0.13 0.03 0.14 -0.04 2.28 2.27 2vxmD1 PRO 288 HB3 -0.12 -0.01 -0.06 -0.04 2.02 1.79 2vxmD1 PRO 288 HG2 -0.11 0.41 0.02 -0.04 2.03 2.31 2vxmD1 PRO 288 HG3 -0.08 -0.06 -0.16 -0.04 2.03 1.69 2vxmD1 PRO 288 HD2 -0.21 0.18 0.20 -0.04 3.68 3.80 2vxmD1 PRO 288 HD3 -0.22 0.18 -0.20 -0.04 3.65 3.37 2vxmD1 THR 289 H -0.09 0.22 -0.08 -0.55 8.28 7.78 2vxmD1 THR 289 HA -0.07 0.08 0.37 -0.75 4.39 4.01 2vxmD1 THR 289 HB -0.05 -0.01 0.07 -0.04 4.32 4.29 2vxmD1 THR 289 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.04 2vxmD1 GLN 290 H -0.03 0.16 -0.27 -0.55 8.47 7.78 2vxmD1 GLN 290 HA 0.03 0.04 0.46 -0.75 4.36 4.13 2vxmD1 GLN 290 HB2 0.01 0.14 0.25 -0.04 2.15 2.51 2vxmD1 GLN 290 HB3 0.07 0.01 0.02 -0.04 2.02 2.08 2vxmD1 GLN 290 HG2 0.02 -0.09 0.08 -0.04 2.40 2.36 2vxmD1 GLN 290 HG3 0.05 0.12 0.08 -0.04 2.39 2.60 2vxmD1 GLN 290 HE21 0.05 0.02 -0.02 -0.04 6.97 6.98 2vxmD1 GLN 290 HE22 0.03 -0.03 -0.03 -0.04 7.69 7.63 2vxmD1 VAL 291 H -0.03 0.58 -0.13 -0.55 8.24 8.12 2vxmD1 VAL 291 HA 0.03 0.02 0.31 -0.75 4.13 3.73 2vxmD1 VAL 291 HB -0.05 0.10 -0.04 -0.04 2.12 2.10 2vxmD1 VAL 291 HG13 -0.00 -0.03 -0.14 -0.04 0.97 0.76 2vxmD1 VAL 291 HG23 -0.06 0.06 -0.24 -0.04 0.95 0.67 2vxmD1 LEU 292 H -0.04 0.52 -0.45 -0.55 8.37 7.86 2vxmD1 LEU 292 HA -0.06 -0.06 0.30 -0.75 4.35 3.78 2vxmD1 LEU 292 HB2 -0.07 0.02 0.06 -0.04 1.64 1.61 2vxmD1 LEU 292 HB3 -0.05 0.36 0.17 -0.04 1.64 2.08 2vxmD1 LEU 292 HG -0.05 -0.05 -0.10 -0.04 1.64 1.39 2vxmD1 LEU 292 HD13 -0.09 -0.03 0.06 -0.04 0.93 0.83 2vxmD1 LEU 292 HD23 -0.06 0.00 -0.04 -0.04 0.89 0.75 2vxmD1 ASN 293 H -0.02 0.40 -0.30 -0.55 8.53 8.06 2vxmD1 ASN 293 HA 0.00 -0.00 0.51 -0.75 4.76 4.52 2vxmD1 ASN 293 HB2 0.03 0.06 0.16 -0.04 2.88 3.10 2vxmD1 ASN 293 HB3 0.09 0.11 0.15 -0.04 2.79 3.10 2vxmD1 ASN 293 HD21 0.15 -0.02 -0.04 -0.04 7.03 7.09 2vxmD1 ASN 293 HD22 0.44 0.05 -0.13 -0.04 7.74 8.06 2vxmD1 ILE 294 H -0.14 0.63 0.04 -0.55 8.25 8.23 2vxmD1 ILE 294 HA -1.35 0.02 0.33 -0.75 4.18 2.43 2vxmD1 ILE 294 HB -0.13 0.07 0.12 -0.04 1.89 1.92 2vxmD1 ILE 294 HG12 -0.89 0.01 -0.01 -0.04 1.49 0.56 2vxmD1 ILE 294 HG13 -0.15 0.13 -0.00 -0.04 1.21 1.14 2vxmD1 ILE 294 HG23 -0.69 -0.02 -0.19 -0.04 0.93 -0.02 2vxmD1 ILE 294 HD13 0.16 -0.02 -0.06 -0.04 0.88 0.93 2vxmD1 THR 295 H -0.11 0.62 -0.31 -0.55 8.28 7.94 2vxmD1 THR 295 HA -0.11 -0.01 0.47 -0.75 4.39 3.99 2vxmD1 THR 295 HB -0.03 -0.05 0.03 -0.04 4.32 4.22 2vxmD1 THR 295 HG23 0.07 0.07 -0.02 -0.04 1.22 1.30 2vxmD1 GLN 296 H -0.06 0.62 -0.06 -0.55 8.47 8.43 2vxmD1 GLN 296 HA 0.01 -0.03 0.36 -0.75 4.36 3.95 2vxmD1 GLN 296 HB2 -0.01 0.10 0.23 -0.04 2.15 2.43 2vxmD1 GLN 296 HB3 0.01 -0.07 0.01 -0.04 2.02 1.94 2vxmD1 GLN 296 HG2 -0.06 0.35 0.18 -0.04 2.40 2.82 2vxmD1 GLN 296 HG3 -0.05 -0.04 0.03 -0.04 2.39 2.29 2vxmD1 GLN 296 HE21 -0.22 -0.03 -0.01 -0.04 6.97 6.67 2vxmD1 GLN 296 HE22 -0.08 0.02 -0.00 -0.04 7.69 7.59 2vxmD1 GLU 297 H -0.01 0.60 -0.15 -0.55 8.60 8.50 2vxmD1 GLU 297 HA 0.03 0.00 0.40 -0.75 4.29 3.96 2vxmD1 GLU 297 HB2 0.05 0.11 0.13 -0.04 2.09 2.34 2vxmD1 GLU 297 HB3 0.10 -0.05 -0.02 -0.04 1.99 1.99 2vxmD1 GLU 297 HG2 0.14 0.17 0.08 -0.04 2.34 2.68 2vxmD1 GLU 297 HG3 0.27 0.01 0.01 -0.04 2.34 2.59 2vxmD1 CYS 298 H -0.12 0.54 -0.08 -0.55 8.50 8.29 2vxmD1 CYS 298 HA -0.16 -0.09 0.32 -0.75 4.58 3.90 2vxmD1 CYS 298 HB2 -0.15 0.16 0.19 -0.04 2.97 3.13 2vxmD1 CYS 298 HB3 -0.13 -0.14 -0.01 -0.04 2.97 2.65 2vxmD1 PHE 299 H 0.07 0.80 -0.36 -0.55 8.34 8.30 2vxmD1 PHE 299 HA -0.12 -0.09 0.44 -0.75 4.62 4.09 2vxmD1 PHE 299 HB2 -0.08 -0.10 0.02 -0.04 3.15 2.95 2vxmD1 PHE 299 HB3 -0.08 0.23 0.20 -0.04 3.06 3.37 2vxmD1 PHE 299 HD2 -0.06 0.14 0.07 -0.04 7.28 7.39 2vxmD1 PHE 299 HE2 -0.04 -0.01 -0.05 -0.04 7.38 7.24 2vxmD1 PHE 299 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.20 2vxmD1 LYS 300 H 0.07 0.79 0.13 -0.55 8.42 8.86 2vxmD1 LYS 300 HA -0.31 -0.02 0.44 -0.75 4.32 3.68 2vxmD1 LYS 300 HB2 0.08 0.06 0.15 -0.04 1.87 2.12 2vxmD1 LYS 300 HB3 -0.03 0.05 0.17 -0.04 1.79 1.94 2vxmD1 LYS 300 HG2 -0.06 -0.06 -0.07 -0.04 1.46 1.24 2vxmD1 LYS 300 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.43 2vxmD1 LYS 300 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 2vxmD1 LYS 300 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2vxmD1 LYS 300 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2vxmD1 LYS 300 HE3 0.06 0.02 -0.00 -0.04 2.99 3.02 2vxmD1 GLY 301 H -0.18 0.83 -0.07 -0.55 8.43 8.46 2vxmD1 GLY 301 HA2 -0.12 0.00 0.43 -0.51 4.01 3.81 2vxmD1 GLY 301 HA3 -0.30 0.03 0.26 -0.51 4.01 3.49 2vxmD1 ILE 302 H -0.54 0.75 0.00 -0.55 8.25 7.91 2vxmD1 ILE 302 HA -0.20 -0.10 0.41 -0.75 4.18 3.53 2vxmD1 ILE 302 HB -0.27 0.19 0.17 -0.04 1.89 1.93 2vxmD1 ILE 302 HG12 -0.05 -0.16 -0.00 -0.04 1.49 1.24 2vxmD1 ILE 302 HG13 -0.56 0.23 0.14 -0.04 1.21 0.98 2vxmD1 ILE 302 HG23 -0.07 -0.05 -0.07 -0.04 0.93 0.70 2vxmD1 ILE 302 HD13 -0.04 -0.05 -0.11 -0.04 0.88 0.64 2vxmD1 LEU 303 H -0.42 0.60 -0.32 -0.55 8.37 7.68 2vxmD1 LEU 303 HA -0.25 -0.04 0.45 -0.75 4.35 3.76 2vxmD1 LEU 303 HB2 -0.86 0.05 0.13 -0.04 1.64 0.91 2vxmD1 LEU 303 HB3 -0.41 0.15 0.24 -0.04 1.64 1.59 2vxmD1 LEU 303 HG -0.34 -0.03 0.00 -0.04 1.64 1.24 2vxmD1 LEU 303 HD13 -0.12 -0.00 -0.13 -0.04 0.93 0.64 2vxmD1 LEU 303 HD23 -0.14 -0.03 0.05 -0.04 0.89 0.73 2vxmD1 LYS 304 H -0.18 0.77 0.07 -0.55 8.42 8.53 2vxmD1 LYS 304 HA -0.08 -0.01 0.38 -0.75 4.32 3.86 2vxmD1 LYS 304 HB2 -0.07 0.01 0.14 -0.04 1.87 1.92 2vxmD1 LYS 304 HB3 -0.07 0.06 0.29 -0.04 1.79 2.02 2vxmD1 LYS 304 HG2 -0.03 0.01 -0.47 -0.04 1.46 0.94 2vxmD1 LYS 304 HG3 -0.03 -0.00 -0.02 -0.04 1.46 1.37 2vxmD1 LYS 304 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 2vxmD1 LYS 304 HD3 -0.00 -0.15 0.07 -0.04 1.68 1.56 2vxmD1 LYS 304 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2vxmD1 LYS 304 HE3 0.01 0.03 -0.07 -0.04 2.99 2.92 2vxmD1 ASP 305 H -0.05 0.45 -0.04 -0.55 8.40 8.21 2vxmD1 ASP 305 HA -0.02 0.00 0.32 -0.75 4.63 4.18 2vxmD1 ASP 305 HB2 0.01 0.08 0.15 -0.04 2.71 2.91 2vxmD1 ASP 305 HB3 -0.00 0.64 0.02 -0.04 2.70 3.32 2vxmD1 LYS 306 H -0.06 0.38 -0.26 -0.55 8.42 7.93 2vxmD1 LYS 306 HA -0.03 -0.01 0.37 -0.75 4.32 3.89 2vxmD1 LYS 306 HB2 -0.07 0.13 0.24 -0.04 1.87 2.12 2vxmD1 LYS 306 HB3 -0.06 0.03 0.16 -0.04 1.79 1.88 2vxmD1 LYS 306 HG2 -0.03 -0.01 0.00 -0.04 1.46 1.38 2vxmD1 LYS 306 HG3 -0.02 -0.04 0.07 -0.04 1.46 1.42 2vxmD1 LYS 306 HD2 -0.05 0.01 0.03 -0.04 1.69 1.64 2vxmD1 LYS 306 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.60 2vxmD1 LYS 306 HE2 -0.07 0.15 0.02 -0.04 2.99 3.05 2vxmD1 LYS 306 HE3 -0.04 -0.08 0.00 -0.04 2.99 2.84 2vxmD1 LYS 307 H -0.05 0.41 -0.01 -0.55 8.42 8.21 2vxmD1 LYS 307 HA -0.03 0.00 0.46 -0.75 4.32 4.00 2vxmD1 LYS 307 HB2 -0.04 0.12 0.12 -0.04 1.87 2.03 2vxmD1 LYS 307 HB3 -0.03 -0.05 0.10 -0.04 1.79 1.77 2vxmD1 LYS 307 HG2 -0.03 -0.05 0.06 -0.04 1.46 1.40 2vxmD1 LYS 307 HG3 -0.05 0.07 0.10 -0.04 1.46 1.54 2vxmD1 LYS 307 HD2 -0.05 0.02 0.00 -0.04 1.69 1.62 2vxmD1 LYS 307 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 2vxmD1 LYS 307 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.89 2vxmD1 LYS 307 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2vxmD1 ASN 308 H -0.03 0.41 -0.35 -0.55 8.53 8.02 2vxmD1 ASN 308 HA -0.02 0.07 0.66 -0.75 4.76 4.72 2vxmD1 ASN 308 HB2 -0.02 0.02 0.06 -0.04 2.88 2.89 2vxmD1 ASN 308 HB3 -0.02 -0.08 0.16 -0.04 2.79 2.81 2vxmD1 ASN 308 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 2vxmD1 ASN 308 HD22 -0.02 0.04 0.01 -0.04 7.74 7.72 2vxmD1 ASP 309 H -0.02 0.38 -0.60 -0.55 8.40 7.61 2vxmD1 ASP 309 HA -0.02 0.05 0.33 -0.75 4.63 4.24 2vxmD1 ASP 309 HB2 -0.02 0.03 0.02 -0.04 2.71 2.70 2vxmD1 ASP 309 HB3 -0.02 0.01 -0.16 -0.04 2.70 2.50 2vxmD1 ILE 310 H -0.02 0.52 -0.38 -0.55 8.25 7.82 2vxmD1 ILE 310 HA -0.03 0.16 0.91 -0.75 4.18 4.46 2vxmD1 ILE 310 HB -0.03 0.14 -0.06 -0.04 1.89 1.90 2vxmD1 ILE 310 HG12 -0.03 -0.12 -0.31 -0.04 1.49 0.99 2vxmD1 ILE 310 HG13 -0.04 -0.00 0.02 -0.04 1.21 1.15 2vxmD1 ILE 310 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.74 2vxmD1 ILE 310 HD13 -0.03 0.01 -0.16 -0.04 0.88 0.66 2vxmD1 GLU 311 H -0.06 0.21 0.05 -0.55 8.60 8.26 2vxmD1 GLU 311 HA -0.05 0.09 0.89 -0.75 4.29 4.47 2vxmD1 GLU 311 HB2 -0.08 0.02 0.02 -0.04 2.09 2.01 2vxmD1 GLU 311 HB3 -0.15 0.05 -0.07 -0.04 1.99 1.78 2vxmD1 GLU 311 HG2 -0.02 0.00 -0.04 -0.04 2.34 2.24 2vxmD1 GLU 311 HG3 -0.03 0.05 -0.47 -0.04 2.34 1.85 2vxmD1 ALA 312 H -0.07 0.11 0.06 -0.55 8.40 7.96 2vxmD1 ALA 312 HA -0.13 0.02 0.34 -0.75 4.34 3.82 2vxmD1 ALA 312 HB3 -0.24 -0.02 0.07 -0.04 1.41 1.18 2vxmD1 GLN 313 H -0.13 0.08 0.16 -0.55 8.47 8.04 2vxmD1 GLN 313 HA -0.37 0.14 0.39 -0.75 4.36 3.77 2vxmD1 GLN 313 HB2 -0.13 -0.06 0.16 -0.04 2.15 2.07 2vxmD1 GLN 313 HB3 -0.07 0.04 0.02 -0.04 2.02 1.96 2vxmD1 GLN 313 HG2 -1.38 0.01 -0.15 -0.04 2.40 0.84 2vxmD1 GLN 313 HG3 -0.49 -0.01 0.07 -0.04 2.39 1.92 2vxmD1 GLN 313 HE21 0.22 0.04 -0.00 -0.04 6.97 7.19 2vxmD1 GLN 313 HE22 0.20 -0.03 -0.01 -0.04 7.69 7.80 2vxmD1 TRP 314 H 0.06 0.00 -0.20 -0.55 7.97 7.29 2vxmD1 TRP 314 HA 0.12 0.33 0.95 -0.75 4.62 5.27 2vxmD1 TRP 314 HB2 0.14 -0.03 -0.04 -0.04 3.23 3.26 2vxmD1 TRP 314 HB3 0.17 -0.05 0.13 -0.04 3.23 3.44 2vxmD1 TRP 314 HD1 0.13 0.26 -0.04 -0.04 7.22 7.53 2vxmD1 TRP 314 HE1 0.06 0.03 -0.02 -0.04 10.20 10.24 2vxmD1 TRP 314 HE3 0.16 -0.07 0.04 -0.04 7.59 7.68 2vxmD1 TRP 314 HZ2 0.12 0.02 -0.02 -0.04 7.44 7.51 2vxmD1 TRP 314 HZ3 0.09 -0.02 0.01 -0.04 7.13 7.17 2vxmD1 TRP 314 HH2 0.06 0.00 -0.01 -0.04 7.19 7.21 2vxmD1 HIS 315 H -0.23 0.39 -0.34 -0.55 8.41 7.69 2vxmD1 HIS 315 HA 0.07 0.09 0.29 -0.75 4.63 4.33 2vxmD1 HIS 315 HB2 0.12 0.23 0.14 -0.04 3.26 3.70 2vxmD1 HIS 315 HB3 0.06 -0.14 0.24 -0.04 3.20 3.32 2vxmD1 HIS 315 HD2 0.13 0.01 -0.29 -0.04 6.97 6.78 2vxmD1 HIS 315 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.70 2vxmD1 ASP 316 H 0.23 0.20 0.20 -0.55 8.40 8.48 2vxmD1 ASP 316 HA 0.18 0.04 0.37 -0.75 4.63 4.46 2vxmD1 ASP 316 HB2 -0.01 0.08 0.06 -0.04 2.71 2.80 2vxmD1 ASP 316 HB3 0.04 -0.02 0.14 -0.04 2.70 2.82 2vxmD1 GLU 317 H 0.18 0.35 -0.42 -0.55 8.60 8.17 2vxmD1 GLU 317 HA 0.02 0.10 0.45 -0.75 4.29 4.10 2vxmD1 GLU 317 HB2 0.15 -0.05 0.08 -0.04 2.09 2.23 2vxmD1 GLU 317 HB3 0.26 0.12 -0.01 -0.04 1.99 2.32 2vxmD1 GLU 317 HG2 0.04 0.07 -0.09 -0.04 2.34 2.32 2vxmD1 GLU 317 HG3 0.03 -0.00 0.11 -0.04 2.34 2.44 2vxmD1 SER 318 H 0.11 0.49 -0.41 -0.55 8.46 8.09 2vxmD1 SER 318 HA 0.09 0.17 0.50 -0.75 4.49 4.49 2vxmD1 SER 318 HB2 -0.12 0.15 0.06 -0.04 3.95 4.00 2vxmD1 SER 318 HB3 -0.13 0.03 -0.04 -0.04 3.93 3.75 2vxmD1 HIS 319 H -0.05 0.24 -0.11 -0.55 8.41 7.94 2vxmD1 HIS 319 HA -0.05 0.09 0.41 -0.75 4.63 4.32 2vxmD1 HIS 319 HB2 -0.08 0.08 0.10 -0.04 3.26 3.33 2vxmD1 HIS 319 HB3 -0.08 0.02 0.01 -0.04 3.20 3.11 2vxmD1 HIS 319 HD2 -0.04 0.09 -0.14 -0.04 6.97 6.84 2vxmD1 HIS 319 HE1 -0.04 0.00 -0.07 -0.04 7.75 7.59 2vxmD1 LEU 320 H -0.05 0.38 -0.30 -0.55 8.37 7.84 2vxmD1 LEU 320 HA -0.36 0.05 0.40 -0.75 4.35 3.68 2vxmD1 LEU 320 HB2 -0.21 0.14 0.14 -0.04 1.64 1.68 2vxmD1 LEU 320 HB3 -0.12 0.10 -0.03 -0.04 1.64 1.55 2vxmD1 LEU 320 HG -0.64 0.01 -0.05 -0.04 1.64 0.92 2vxmD1 LEU 320 HD13 -0.98 -0.01 -0.03 -0.04 0.93 -0.13 2vxmD1 LEU 320 HD23 -0.20 0.01 -0.11 -0.04 0.89 0.54 2vxmD1 ASN 321 H -0.07 0.34 -0.29 -0.55 8.53 7.97 2vxmD1 ASN 321 HA 0.25 0.04 0.36 -0.75 4.76 4.65 2vxmD1 ASN 321 HB2 -0.12 0.10 0.13 -0.04 2.88 2.95 2vxmD1 ASN 321 HB3 -0.16 0.01 0.04 -0.04 2.79 2.64 2vxmD1 ASN 321 HD21 -0.73 0.17 0.08 -0.04 7.03 6.51 2vxmD1 ASN 321 HD22 -0.26 0.24 0.17 -0.04 7.74 7.85 2vxmD1 LYS 322 H -0.08 0.20 -0.47 -0.55 8.42 7.52 2vxmD1 LYS 322 HA -0.18 0.09 0.40 -0.75 4.32 3.88 2vxmD1 LYS 322 HB2 -0.11 0.11 0.07 -0.04 1.87 1.90 2vxmD1 LYS 322 HB3 -0.02 0.05 0.17 -0.04 1.79 1.94 2vxmD1 LYS 322 HG2 0.00 0.03 -0.12 -0.04 1.46 1.33 2vxmD1 LYS 322 HG3 -0.04 -0.10 -0.31 -0.04 1.46 0.97 2vxmD1 LYS 322 HD2 -0.14 -0.15 0.00 -0.04 1.69 1.37 2vxmD1 LYS 322 HD3 -0.14 0.15 -0.28 -0.04 1.68 1.37 2vxmD1 LYS 322 HE2 -0.01 0.44 0.13 -0.04 2.99 3.51 2vxmD1 LYS 322 HE3 -0.05 -0.20 -0.01 -0.04 2.99 2.69 2vxmD1 TYR 323 H 0.01 0.63 -0.03 -0.55 8.29 8.36 2vxmD1 TYR 323 HA -0.11 -0.05 0.37 -0.75 4.56 4.01 2vxmD1 TYR 323 HB2 -0.20 -0.07 0.12 -0.04 3.06 2.86 2vxmD1 TYR 323 HB3 -0.43 0.11 0.22 -0.04 2.98 2.85 2vxmD1 TYR 323 HD2 -0.38 0.02 -0.17 -0.04 7.15 6.58 2vxmD1 TYR 323 HE2 0.02 0.03 -0.16 -0.04 6.85 6.70 2vxmD1 PHE 324 H 0.05 0.69 -0.11 -0.55 8.34 8.42 2vxmD1 PHE 324 HA -0.04 0.46 0.25 -0.75 4.62 4.53 2vxmD1 PHE 324 HB2 0.05 -0.02 0.01 -0.04 3.15 3.15 2vxmD1 PHE 324 HB3 -0.19 -0.06 -0.03 -0.04 3.06 2.73 2vxmD1 PHE 324 HD2 -0.09 0.15 -0.10 -0.04 7.28 7.19 2vxmD1 PHE 324 HE2 -0.01 -0.04 -0.04 -0.04 7.38 7.25 2vxmD1 PHE 324 HZ 0.01 0.04 0.00 -0.04 7.32 7.33 2vxmD1 LEU 325 H 0.03 0.21 -0.85 -0.55 8.37 7.21 2vxmD1 LEU 325 HA 0.03 -0.09 0.46 -0.75 4.35 4.00 2vxmD1 LEU 325 HB2 -0.13 0.01 0.14 -0.04 1.64 1.62 2vxmD1 LEU 325 HB3 -0.12 0.21 0.25 -0.04 1.64 1.93 2vxmD1 LEU 325 HG -0.10 0.02 -0.32 -0.04 1.64 1.20 2vxmD1 LEU 325 HD13 -0.03 -0.03 0.04 -0.04 0.93 0.87 2vxmD1 LEU 325 HD23 -0.19 -0.01 -0.02 -0.04 0.89 0.63 2vxmD1 LEU 326 H -0.13 0.50 -0.05 -0.55 8.37 8.13 2vxmD1 LEU 326 HA -0.14 -0.03 0.44 -0.75 4.35 3.87 2vxmD1 LEU 326 HB2 -0.25 0.04 0.26 -0.04 1.64 1.64 2vxmD1 LEU 326 HB3 -0.19 -0.08 0.11 -0.04 1.64 1.44 2vxmD1 LEU 326 HG -0.11 -0.03 0.03 -0.04 1.64 1.49 2vxmD1 LEU 326 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.76 2vxmD1 LEU 326 HD23 -0.09 -0.03 0.01 -0.04 0.89 0.74 2vxmD1 ASN 327 H -0.45 0.09 0.11 -0.55 8.53 7.73 2vxmD1 ASN 327 HA -0.22 -0.05 0.37 -0.75 4.76 4.10 2vxmD1 ASN 327 HB2 -1.24 0.02 0.07 -0.04 2.88 1.69 2vxmD1 ASN 327 HB3 -0.25 -0.02 -0.00 -0.04 2.79 2.48 2vxmD1 ASN 327 HD21 -0.39 -0.06 0.02 -0.04 7.03 6.56 2vxmD1 ASN 327 HD22 -1.83 0.01 0.05 -0.04 7.74 5.93 2vxmD1 LYS 328 H -0.26 0.10 0.25 -0.55 8.42 7.96 2vxmD1 LYS 328 HA -0.22 0.35 0.40 -0.75 4.32 4.10 2vxmD1 LYS 328 HB2 -0.66 -0.12 0.01 -0.04 1.87 1.06 2vxmD1 LYS 328 HB3 -1.35 -0.04 0.07 -0.04 1.79 0.43 2vxmD1 LYS 328 HG2 -0.41 0.25 0.20 -0.04 1.46 1.46 2vxmD1 LYS 328 HG3 -0.77 -0.16 0.07 -0.04 1.46 0.56 2vxmD1 LYS 328 HD2 -1.38 -0.19 0.07 -0.04 1.69 0.15 2vxmD1 LYS 328 HD3 -0.40 0.35 0.10 -0.04 1.68 1.69 2vxmD1 LYS 328 HE2 -0.24 0.20 0.17 -0.04 2.99 3.09 2vxmD1 LYS 328 HE3 -0.35 -0.16 0.06 -0.04 2.99 2.50 2vxmD1 PRO 329 HA -0.00 0.02 0.65 -0.51 4.44 4.60 2vxmD1 PRO 329 HB2 -0.27 0.20 0.05 -0.04 2.28 2.22 2vxmD1 PRO 329 HB3 -0.90 -0.02 -0.06 -0.04 2.02 1.00 2vxmD1 PRO 329 HG2 0.10 -0.03 -0.01 -0.04 2.03 2.05 2vxmD1 PRO 329 HG3 -0.74 -0.04 -0.00 -0.04 2.03 1.20 2vxmD1 PRO 329 HD2 -0.01 0.06 0.20 -0.04 3.68 3.90 2vxmD1 PRO 329 HD3 -0.35 0.19 0.17 -0.04 3.65 3.61 2vxmD1 THR 330 H 0.08 0.08 0.27 -0.55 8.28 8.16 2vxmD1 THR 330 HA 0.23 0.15 0.46 -0.75 4.39 4.47 2vxmD1 THR 330 HB 0.14 0.05 0.19 -0.04 4.32 4.66 2vxmD1 THR 330 HG23 0.10 0.02 0.09 -0.04 1.22 1.39 2vxmD1 LYS 331 H 0.05 0.37 -0.17 -0.55 8.42 8.12 2vxmD1 LYS 331 HA 0.10 0.21 0.65 -0.75 4.32 4.53 2vxmD1 LYS 331 HB2 0.14 0.05 -0.14 -0.04 1.87 1.88 2vxmD1 LYS 331 HB3 0.06 -0.13 -0.21 -0.04 1.79 1.47 2vxmD1 LYS 331 HG2 0.03 -0.11 -0.37 -0.04 1.46 0.97 2vxmD1 LYS 331 HG3 0.16 0.10 0.05 -0.04 1.46 1.73 2vxmD1 LYS 331 HD2 0.01 0.07 -0.50 -0.04 1.69 1.24 2vxmD1 LYS 331 HD3 0.03 -0.04 -0.10 -0.04 1.68 1.53 2vxmD1 LYS 331 HE2 0.53 -0.08 0.01 -0.04 2.99 3.41 2vxmD1 LYS 331 HE3 0.19 -0.08 -0.02 -0.04 2.99 3.05 2vxmD1 ILE 332 H 0.03 0.65 0.23 -0.55 8.25 8.61 2vxmD1 ILE 332 HA -0.08 0.16 1.03 -0.75 4.18 4.54 2vxmD1 ILE 332 HB -0.15 -0.03 -0.06 -0.04 1.89 1.62 2vxmD1 ILE 332 HG12 -0.10 0.01 -0.11 -0.04 1.49 1.25 2vxmD1 ILE 332 HG13 0.01 -0.05 -0.66 -0.04 1.21 0.48 2vxmD1 ILE 332 HG23 -0.16 0.01 -0.27 -0.04 0.93 0.46 2vxmD1 ILE 332 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.66 2vxmD1 LEU 333 H -0.09 0.60 0.31 -0.55 8.37 8.64 2vxmD1 LEU 333 HA -0.17 0.15 0.78 -0.75 4.35 4.35 2vxmD1 LEU 333 HB2 -0.20 -0.06 0.08 -0.04 1.64 1.42 2vxmD1 LEU 333 HB3 -0.73 -0.00 0.06 -0.04 1.64 0.92 2vxmD1 LEU 333 HG -0.13 0.00 -0.12 -0.04 1.64 1.35 2vxmD1 LEU 333 HD13 -0.52 -0.01 -0.14 -0.04 0.93 0.22 2vxmD1 LEU 333 HD23 -0.40 0.02 -0.16 -0.04 0.89 0.31 2vxmD1 SER 334 H -0.17 0.47 0.22 -0.55 8.46 8.44 2vxmD1 SER 334 HA -0.81 0.14 0.45 -0.75 4.49 3.52 2vxmD1 SER 334 HB2 -3.10 0.03 0.12 -0.04 3.95 0.96 2vxmD1 SER 334 HB3 -1.25 0.26 0.09 -0.04 3.93 2.98 2vxmD1 PRO 335 HA -0.06 0.21 0.44 -0.51 4.44 4.52 2vxmD1 PRO 335 HB2 -0.08 -0.01 0.02 -0.04 2.28 2.17 2vxmD1 PRO 335 HB3 -0.02 -0.08 0.13 -0.04 2.02 2.01 2vxmD1 PRO 335 HG2 -0.31 -0.00 0.07 -0.04 2.03 1.75 2vxmD1 PRO 335 HG3 -0.13 0.17 -0.03 -0.04 2.03 1.99 2vxmD1 PRO 335 HD2 -1.09 0.06 0.19 -0.04 3.68 2.79 2vxmD1 PRO 335 HD3 -0.85 0.15 0.23 -0.04 3.65 3.13 2vxmD1 GLU 336 H -0.25 -0.02 -0.51 -0.55 8.60 7.27 2vxmD1 GLU 336 HA -0.05 0.05 0.29 -0.75 4.29 3.82 2vxmD1 GLU 336 HB2 -0.28 -0.01 -0.02 -0.04 2.09 1.75 2vxmD1 GLU 336 HB3 -0.17 -0.02 -0.00 -0.04 1.99 1.75 2vxmD1 GLU 336 HG2 0.09 0.05 0.03 -0.04 2.34 2.47 2vxmD1 GLU 336 HG3 0.04 -0.02 0.03 -0.04 2.34 2.36 2vxmD1 TYR 337 H 0.08 0.35 -0.37 -0.55 8.29 7.80 2vxmD1 TYR 337 HA 0.01 -0.08 0.49 -0.75 4.56 4.23 2vxmD1 TYR 337 HB2 -0.03 0.08 0.04 -0.04 3.06 3.12 2vxmD1 TYR 337 HB3 0.15 -0.05 -0.08 -0.04 2.98 2.96 2vxmD1 TYR 337 HD2 -0.25 0.16 -0.02 -0.04 7.15 7.00 2vxmD1 TYR 337 HE2 -0.36 0.05 0.01 -0.04 6.85 6.51 2vxmD1 CYS 338 H 0.07 -0.03 0.15 -0.55 8.50 8.14 2vxmD1 CYS 338 HA -0.01 0.08 0.28 -0.75 4.58 4.17 2vxmD1 CYS 338 HB2 0.02 0.29 -0.09 -0.04 2.97 3.15 2vxmD1 CYS 338 HB3 -0.07 -0.03 0.04 -0.04 2.97 2.87 2vxmD1 ASP 340 HA -0.74 -0.10 0.22 -0.75 4.63 3.25 2vxmD1 ASP 340 HB2 -0.16 0.06 0.21 -0.04 2.71 2.79 2vxmD1 ASP 340 HB3 -0.64 -0.04 -0.03 -0.04 2.70 1.95 2vxmD1 TYR 341 H -1.18 0.07 0.07 -0.55 8.29 6.69 2vxmD1 TYR 341 HA -0.07 0.15 0.16 -0.75 4.56 4.04 2vxmD1 TYR 341 HB2 -0.08 -0.05 0.24 -0.04 3.06 3.13 2vxmD1 TYR 341 HB3 -0.05 0.10 0.20 -0.04 2.98 3.20 2vxmD1 TYR 341 HD2 -0.08 0.11 0.09 -0.04 7.15 7.23 2vxmD1 TYR 341 HE2 -0.07 -0.05 -0.15 -0.04 6.85 6.54 2vxmD1 HIS 342 H -0.36 0.82 -0.01 -0.55 8.41 8.31 2vxmD1 HIS 342 HA 0.02 0.05 0.84 -0.75 4.63 4.79 2vxmD1 HIS 342 HB2 0.01 0.06 0.27 -0.04 3.26 3.57 2vxmD1 HIS 342 HB3 -0.02 -0.03 0.13 -0.04 3.20 3.24 2vxmD1 HIS 342 HD2 0.03 0.06 0.04 -0.04 6.97 7.05 2vxmD1 HIS 342 HE1 -0.27 -0.04 -0.07 -0.04 7.75 7.33 2vxmD1 ILE 343 H 0.11 0.10 -0.07 -0.55 8.25 7.83 2vxmD1 ILE 343 HA 0.08 0.13 0.63 -0.75 4.18 4.26 2vxmD1 ILE 343 HB 0.07 -0.02 0.05 -0.04 1.89 1.95 2vxmD1 ILE 343 HG12 0.13 -0.01 -0.13 -0.04 1.49 1.44 2vxmD1 ILE 343 HG13 0.12 -0.08 -0.14 -0.04 1.21 1.08 2vxmD1 ILE 343 HG23 0.07 -0.01 -0.24 -0.04 0.93 0.72 2vxmD1 ILE 343 HD13 0.13 0.01 -0.34 -0.04 0.88 0.64 2vxmD1 GLY 344 H 0.09 -0.00 0.20 -0.55 8.43 8.17 2vxmD1 GLY 344 HA2 0.05 -0.02 0.35 -0.51 4.01 3.88 2vxmD1 GLY 344 HA3 0.04 0.25 0.90 -0.51 4.01 4.70 2vxmD1 LEU 345 H 0.01 0.30 0.25 -0.55 8.37 8.38 2vxmD1 LEU 345 HA 0.03 0.15 0.76 -0.75 4.35 4.54 2vxmD1 LEU 345 HB2 0.02 -0.07 0.02 -0.04 1.64 1.57 2vxmD1 LEU 345 HB3 -0.02 0.06 -0.08 -0.04 1.64 1.55 2vxmD1 LEU 345 HG 0.03 -0.05 -0.02 -0.04 1.64 1.56 2vxmD1 LEU 345 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2vxmD1 LEU 345 HD23 0.03 0.02 -0.00 -0.04 0.89 0.90 2vxmD1 PRO 346 HA -0.11 0.13 0.61 -0.51 4.44 4.56 2vxmD1 PRO 346 HB2 -0.45 -0.17 0.25 -0.04 2.28 1.87 2vxmD1 PRO 346 HB3 -0.40 0.08 0.13 -0.04 2.02 1.78 2vxmD1 PRO 346 HG2 -1.24 0.06 0.07 -0.04 2.03 0.87 2vxmD1 PRO 346 HG3 -0.48 0.06 -0.02 -0.04 2.03 1.55 2vxmD1 PRO 346 HD2 -0.25 0.06 0.15 -0.04 3.68 3.59 2vxmD1 PRO 346 HD3 -0.06 0.15 0.14 -0.04 3.65 3.84 2vxmD1 ALA 347 H -0.12 0.21 0.05 -0.55 8.40 7.99 2vxmD1 ALA 347 HA -0.03 -0.06 0.12 -0.75 4.34 3.61 2vxmD1 ALA 347 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53