============================================================================= 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. HIS 23 0.900 74.089 -33.503 62.033 -99.200 -91.000 PHE 27 1.000 64.163 -28.794 63.976 -99.200 -91.000 TYR 31 0.840 58.531 -27.948 67.259 -99.200 -91.000 TYR 32 0.840 58.155 -31.851 70.492 -99.200 -91.000 PHE 35 1.000 55.974 -26.200 72.298 -99.200 -91.000 HIS 43 0.900 61.836 -34.184 72.943 -99.200 -91.000 TYR 60 0.840 63.970 -35.430 59.780 -99.200 -91.000 PHE 69 1.000 62.088 -23.698 66.892 -99.200 -91.000 TRP 75 1.040 65.719 -12.914 60.185 -99.200 -91.000 TRP6 75 1.020 63.553 -11.962 60.181 -99.200 -91.000 TRP 87 1.040 63.659 -13.829 66.963 -99.200 -91.000 TRP6 87 1.020 62.066 -15.456 67.599 -99.200 -91.000 PHE 93 1.000 53.577 -16.904 51.061 -99.200 -91.000 PHE 105 1.000 56.495 -16.992 36.239 -99.200 -91.000 HIS 107 0.900 54.576 -22.677 45.132 -99.200 -91.000 HIS 111 0.900 58.938 -14.642 48.828 -99.200 -91.000 TYR 114 0.840 52.623 -11.895 52.771 -99.200 -91.000 PHE 128 1.000 60.404 -22.892 45.415 -99.200 -91.000 HIS 136 0.900 66.729 -36.737 41.134 -99.200 -91.000 PHE 138 1.000 62.277 -28.748 42.978 -99.200 -91.000 TRP 141 1.040 70.640 -22.123 38.025 -99.200 -91.000 TRP6 141 1.020 72.075 -22.683 36.228 -99.200 -91.000 TYR 148 0.840 66.890 -2.037 38.034 -99.200 -91.000 TYR 151 0.840 72.182 -5.193 28.822 -99.200 -91.000 PHE 160 1.000 71.301 -14.519 36.417 -99.200 -91.000 TRP 169 1.040 66.107 -11.886 29.064 -99.200 -91.000 TRP6 169 1.020 67.724 -10.226 29.517 -99.200 -91.000 TYR 173 0.840 71.661 -4.448 23.922 -99.200 -91.000 PHE 176 1.000 67.618 2.787 35.967 -99.200 -91.000 PHE 193 1.000 59.686 -20.205 33.931 -99.200 -91.000 TRP 210 1.040 67.838 -0.384 43.787 -99.200 -91.000 TRP6 210 1.020 69.628 -0.593 42.262 -99.200 -91.000 TYR 211 0.840 66.241 -4.133 42.846 -99.200 -91.000 PHE 228 1.000 63.932 -27.867 53.633 -99.200 -91.000 PHE 233 1.000 66.943 -14.810 52.997 -99.200 -91.000 TRP 236 1.040 62.332 -3.137 56.542 -99.200 -91.000 TRP6 236 1.020 60.676 -4.358 57.697 -99.200 -91.000 TYR 237 0.840 66.404 -1.985 48.940 -99.200 -91.000 HIS 245 0.900 62.203 13.418 49.487 -99.200 -91.000 PHE 247 1.000 63.409 3.019 48.540 -99.200 -91.000 HIS 257 0.900 66.372 6.767 64.117 -99.200 -91.000 HIS 258 0.900 56.773 4.626 61.511 -99.200 -91.000 PHE 264 1.000 62.197 -4.626 70.249 -99.200 -91.000 HIS 267 0.900 60.578 -10.380 67.971 -99.200 -91.000 PHE 275 1.000 74.645 -20.137 59.775 -99.200 -91.000 TYR 276 0.840 67.740 -18.726 56.565 -99.200 -91.000 TYR 277 0.840 75.486 -23.814 56.570 -99.200 -91.000 TYR 278 0.840 76.513 -16.170 52.182 -99.200 -91.000 TRP 283 1.040 77.530 -19.238 36.810 -99.200 -91.000 TRP6 283 1.020 76.086 -17.929 38.143 -99.200 -91.000 HIS 286 0.900 72.671 -28.068 35.413 -99.200 -91.000 TRP 288 1.040 74.824 -26.605 31.074 -99.200 -91.000 TRP6 288 1.020 72.908 -25.231 30.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2orsA1 MET 114 HA 0.00 -0.08 0.18 -0.75 4.52 3.87 2orsA1 MET 114 HB2 0.00 -0.01 0.01 -0.04 2.15 2.11 2orsA1 MET 114 HB3 0.00 -0.02 0.01 -0.04 2.03 1.98 2orsA1 MET 114 HG2 0.00 -0.00 0.03 -0.04 2.63 2.62 2orsA1 MET 114 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 2orsA1 MET 114 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 2orsA1 ASN 115 H 0.00 0.06 -0.03 -0.55 8.53 8.02 2orsA1 ASN 115 HA 0.00 0.21 0.73 -0.75 4.76 4.94 2orsA1 ASN 115 HB2 0.00 0.01 0.14 -0.04 2.88 2.99 2orsA1 ASN 115 HB3 0.00 0.02 -0.08 -0.04 2.79 2.69 2orsA1 ASN 115 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 2orsA1 ASN 115 HD22 -0.00 0.01 0.04 -0.04 7.74 7.75 2orsA1 PRO 116 HA -0.00 0.04 0.53 -0.51 4.44 4.50 2orsA1 PRO 116 HB2 0.01 0.05 -0.07 -0.04 2.28 2.24 2orsA1 PRO 116 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 2orsA1 PRO 116 HG2 0.01 0.03 -0.00 -0.04 2.03 2.03 2orsA1 PRO 116 HG3 0.01 0.00 0.02 -0.04 2.03 2.02 2orsA1 PRO 116 HD2 0.01 0.15 -0.07 -0.04 3.68 3.73 2orsA1 PRO 116 HD3 0.00 -0.04 -0.27 -0.04 3.65 3.30 2orsA1 LYS 117 H -0.01 0.09 0.16 -0.55 8.42 8.11 2orsA1 LYS 117 HA 0.01 0.16 0.84 -0.75 4.32 4.57 2orsA1 LYS 117 HB2 -0.05 -0.03 0.07 -0.04 1.87 1.82 2orsA1 LYS 117 HB3 0.00 0.07 0.09 -0.04 1.79 1.92 2orsA1 LYS 117 HG2 -0.03 0.00 -0.01 -0.04 1.46 1.39 2orsA1 LYS 117 HG3 -0.05 0.02 0.04 -0.04 1.46 1.43 2orsA1 LYS 117 HD2 -0.00 0.05 -0.00 -0.04 1.69 1.69 2orsA1 LYS 117 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.64 2orsA1 LYS 117 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 2orsA1 LYS 117 HE3 0.01 0.01 0.06 -0.04 2.99 3.02 2orsA1 SER 118 H 0.04 0.13 0.14 -0.55 8.46 8.22 2orsA1 SER 118 HA 0.06 0.04 0.67 -0.75 4.49 4.52 2orsA1 SER 118 HB2 0.03 0.02 0.14 -0.04 3.95 4.09 2orsA1 SER 118 HB3 0.05 0.08 0.16 -0.04 3.93 4.18 2orsA1 LEU 119 H 0.14 0.12 0.17 -0.55 8.37 8.25 2orsA1 LEU 119 HA 0.31 0.22 0.68 -0.75 4.35 4.81 2orsA1 LEU 119 HB2 0.22 -0.04 0.09 -0.04 1.64 1.87 2orsA1 LEU 119 HB3 0.42 -0.01 0.20 -0.04 1.64 2.21 2orsA1 LEU 119 HG 0.13 0.06 0.02 -0.04 1.64 1.81 2orsA1 LEU 119 HD13 0.16 -0.01 0.04 -0.04 0.93 1.08 2orsA1 LEU 119 HD23 0.22 0.03 -0.00 -0.04 0.89 1.09 2orsA1 THR 120 H 0.18 0.02 -0.25 -0.55 8.28 7.68 2orsA1 THR 120 HA 0.26 0.27 0.87 -0.75 4.39 5.04 2orsA1 THR 120 HB 0.06 -0.05 -0.03 -0.04 4.32 4.26 2orsA1 THR 120 HG23 0.03 0.00 -0.40 -0.04 1.22 0.81 2orsA1 ARG 121 H 0.07 0.74 0.20 -0.55 8.46 8.92 2orsA1 ARG 121 HA -0.16 0.08 0.83 -0.75 4.34 4.33 2orsA1 ARG 121 HB2 -0.82 0.01 -0.14 -0.04 1.90 0.91 2orsA1 ARG 121 HB3 -0.16 0.02 0.07 -0.04 1.80 1.69 2orsA1 ARG 121 HG2 -0.27 -0.05 -0.12 -0.04 1.67 1.19 2orsA1 ARG 121 HG3 -0.15 0.13 -0.24 -0.04 1.67 1.36 2orsA1 ARG 121 HD2 -0.19 -0.01 -0.08 -0.04 3.22 2.89 2orsA1 ARG 121 HD3 -0.22 -0.03 0.02 -0.04 3.22 2.95 2orsA1 GLY 122 H -0.08 0.10 0.04 -0.55 8.43 7.94 2orsA1 GLY 122 HA2 -0.05 0.03 0.37 -0.51 4.01 3.85 2orsA1 GLY 122 HA3 -0.05 0.02 0.30 -0.51 4.01 3.78 2orsA1 PRO 123 HA -0.04 0.07 0.51 -0.51 4.44 4.47 2orsA1 PRO 123 HB2 -0.04 0.13 0.02 -0.04 2.28 2.36 2orsA1 PRO 123 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 2orsA1 PRO 123 HG2 -0.04 0.02 -0.00 -0.04 2.03 1.96 2orsA1 PRO 123 HG3 -0.06 0.05 0.03 -0.04 2.03 2.01 2orsA1 PRO 123 HD2 -0.05 0.05 0.18 -0.04 3.68 3.81 2orsA1 PRO 123 HD3 -0.07 0.08 0.17 -0.04 3.65 3.79 2orsA1 ARG 124 H -0.02 0.18 0.23 -0.55 8.46 8.29 2orsA1 ARG 124 HA -0.02 0.14 0.73 -0.75 4.34 4.43 2orsA1 ARG 124 HB2 -0.02 -0.06 -0.06 -0.04 1.90 1.72 2orsA1 ARG 124 HB3 -0.01 0.03 0.12 -0.04 1.80 1.89 2orsA1 ARG 124 HG2 -0.03 0.00 -0.04 -0.04 1.67 1.56 2orsA1 ARG 124 HG3 -0.04 0.02 -0.34 -0.04 1.67 1.28 2orsA1 ARG 124 HD2 -0.03 -0.05 -0.11 -0.04 3.22 2.99 2orsA1 ARG 124 HD3 -0.02 0.08 -0.06 -0.04 3.22 3.18 2orsA1 ASP 125 H -0.01 0.07 0.18 -0.55 8.40 8.09 2orsA1 ASP 125 HA -0.00 0.20 0.82 -0.75 4.63 4.89 2orsA1 ASP 125 HB2 -0.01 -0.02 0.13 -0.04 2.71 2.78 2orsA1 ASP 125 HB3 -0.01 0.03 -0.02 -0.04 2.70 2.65 2orsA1 LYS 126 H -0.00 0.02 0.17 -0.55 8.42 8.05 2orsA1 LYS 126 HA 0.01 0.15 0.83 -0.75 4.32 4.55 2orsA1 LYS 126 HB2 0.00 -0.06 0.04 -0.04 1.87 1.80 2orsA1 LYS 126 HB3 0.00 0.08 0.10 -0.04 1.79 1.93 2orsA1 LYS 126 HG2 0.01 0.06 0.03 -0.04 1.46 1.52 2orsA1 LYS 126 HG3 0.00 -0.11 -0.44 -0.04 1.46 0.88 2orsA1 LYS 126 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2orsA1 LYS 126 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.59 2orsA1 LYS 126 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 2orsA1 LYS 126 HE3 -0.00 0.05 -0.01 -0.04 2.99 2.98 2orsA1 PRO 127 HA -0.01 0.23 0.54 -0.51 4.44 4.69 2orsA1 PRO 127 HB2 0.00 0.02 -0.04 -0.04 2.28 2.23 2orsA1 PRO 127 HB3 -0.00 0.09 0.07 -0.04 2.02 2.14 2orsA1 PRO 127 HG2 0.00 0.03 0.06 -0.04 2.03 2.07 2orsA1 PRO 127 HG3 0.00 -0.04 -0.01 -0.04 2.03 1.94 2orsA1 PRO 127 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2orsA1 PRO 127 HD3 0.01 0.12 0.25 -0.04 3.65 3.99 2orsA1 THR 128 H -0.01 0.15 0.18 -0.55 8.28 8.05 2orsA1 THR 128 HA 0.00 0.08 0.51 -0.75 4.39 4.23 2orsA1 THR 128 HB 0.02 -0.01 0.13 -0.04 4.32 4.42 2orsA1 THR 128 HG23 0.04 0.01 -0.05 -0.04 1.22 1.19 2orsA1 PRO 129 HA 0.02 0.11 0.50 -0.51 4.44 4.56 2orsA1 PRO 129 HB2 0.01 -0.14 0.05 -0.04 2.28 2.17 2orsA1 PRO 129 HB3 0.01 0.10 0.14 -0.04 2.02 2.24 2orsA1 PRO 129 HG2 0.02 -0.08 0.13 -0.04 2.03 2.06 2orsA1 PRO 129 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 2orsA1 PRO 129 HD2 0.02 0.07 0.24 -0.04 3.68 3.97 2orsA1 PRO 129 HD3 0.01 0.26 0.24 -0.04 3.65 4.12 2orsA1 LEU 130 H 0.02 0.20 0.21 -0.55 8.37 8.26 2orsA1 LEU 130 HA 0.03 0.13 0.32 -0.75 4.35 4.08 2orsA1 LEU 130 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 2orsA1 LEU 130 HB3 0.02 0.01 0.05 -0.04 1.64 1.67 2orsA1 LEU 130 HG 0.02 -0.04 0.15 -0.04 1.64 1.72 2orsA1 LEU 130 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2orsA1 LEU 130 HD23 0.03 0.01 0.06 -0.04 0.89 0.95 2orsA1 GLU 131 H 0.01 0.06 -0.29 -0.55 8.60 7.84 2orsA1 GLU 131 HA -0.00 0.10 0.48 -0.75 4.29 4.11 2orsA1 GLU 131 HB2 -0.00 0.05 0.00 -0.04 2.09 2.10 2orsA1 GLU 131 HB3 -0.00 0.01 0.06 -0.04 1.99 2.02 2orsA1 GLU 131 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.22 2orsA1 GLU 131 HG3 0.00 0.05 -0.03 -0.04 2.34 2.32 2orsA1 GLU 132 H 0.03 0.36 -0.32 -0.55 8.60 8.13 2orsA1 GLU 132 HA 0.01 0.14 0.75 -0.75 4.29 4.44 2orsA1 GLU 132 HB2 0.04 -0.07 0.05 -0.04 2.09 2.07 2orsA1 GLU 132 HB3 0.07 0.13 0.10 -0.04 1.99 2.25 2orsA1 GLU 132 HG2 0.25 0.00 -0.17 -0.04 2.34 2.38 2orsA1 GLU 132 HG3 0.14 -0.01 0.02 -0.04 2.34 2.45 2orsA1 LEU 133 H 0.07 0.47 -0.00 -0.55 8.37 8.36 2orsA1 LEU 133 HA 0.19 0.04 0.29 -0.75 4.35 4.12 2orsA1 LEU 133 HB2 0.09 0.07 -0.02 -0.04 1.64 1.74 2orsA1 LEU 133 HB3 0.08 -0.00 0.04 -0.04 1.64 1.71 2orsA1 LEU 133 HG 0.19 -0.07 -0.21 -0.04 1.64 1.51 2orsA1 LEU 133 HD13 0.18 0.00 -0.02 -0.04 0.93 1.05 2orsA1 LEU 133 HD23 0.16 -0.00 -0.03 -0.04 0.89 0.97 2orsA1 LEU 134 H 0.03 0.48 -0.17 -0.55 8.37 8.16 2orsA1 LEU 134 HA -0.01 -0.02 0.21 -0.75 4.35 3.78 2orsA1 LEU 134 HB2 -0.00 0.32 0.16 -0.04 1.64 2.07 2orsA1 LEU 134 HB3 -0.02 -0.01 -0.04 -0.04 1.64 1.53 2orsA1 LEU 134 HG -0.01 0.00 0.01 -0.04 1.64 1.60 2orsA1 LEU 134 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2orsA1 LEU 134 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.77 2orsA1 PRO 135 HA -0.04 0.00 0.40 -0.51 4.44 4.29 2orsA1 PRO 135 HB2 -0.29 0.08 -0.03 -0.04 2.28 2.00 2orsA1 PRO 135 HB3 -0.10 -0.01 0.05 -0.04 2.02 1.92 2orsA1 PRO 135 HG2 -0.11 0.15 0.07 -0.04 2.03 2.10 2orsA1 PRO 135 HG3 -0.06 -0.04 0.04 -0.04 2.03 1.93 2orsA1 PRO 135 HD2 -0.06 0.34 -0.58 -0.04 3.68 3.34 2orsA1 PRO 135 HD3 -0.03 0.05 -0.08 -0.04 3.65 3.56 2orsA1 HIS 136 H -0.07 0.41 -0.31 -0.55 8.41 7.90 2orsA1 HIS 136 HA 0.07 0.03 0.40 -0.75 4.63 4.38 2orsA1 HIS 136 HB2 0.07 0.23 -0.07 -0.04 3.26 3.46 2orsA1 HIS 136 HB3 0.08 -0.22 -0.31 -0.04 3.20 2.71 2orsA1 HIS 136 HD2 0.05 -0.03 -0.06 -0.04 6.97 6.89 2orsA1 HIS 136 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 2orsA1 ALA 137 H 0.14 0.66 -0.08 -0.55 8.40 8.58 2orsA1 ALA 137 HA 0.26 -0.01 0.53 -0.75 4.34 4.36 2orsA1 ALA 137 HB3 -0.18 0.03 0.06 -0.04 1.41 1.28 2orsA1 ILE 138 H 0.03 0.64 -0.08 -0.55 8.25 8.29 2orsA1 ILE 138 HA 0.05 -0.04 0.37 -0.75 4.18 3.81 2orsA1 ILE 138 HB 0.02 0.15 0.13 -0.04 1.89 2.16 2orsA1 ILE 138 HG12 -0.00 -0.07 0.04 -0.04 1.49 1.41 2orsA1 ILE 138 HG13 -0.01 0.21 0.06 -0.04 1.21 1.42 2orsA1 ILE 138 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.76 2orsA1 ILE 138 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 2orsA1 GLU 139 H 0.10 0.48 -0.29 -0.55 8.60 8.36 2orsA1 GLU 139 HA 0.09 0.01 0.41 -0.75 4.29 4.04 2orsA1 GLU 139 HB2 0.08 0.05 0.11 -0.04 2.09 2.29 2orsA1 GLU 139 HB3 0.16 0.09 0.14 -0.04 1.99 2.33 2orsA1 GLU 139 HG2 0.10 0.03 -0.01 -0.04 2.34 2.42 2orsA1 GLU 139 HG3 0.13 0.00 -0.14 -0.04 2.34 2.29 2orsA1 PHE 140 H 0.29 0.51 -0.14 -0.55 8.34 8.44 2orsA1 PHE 140 HA 0.12 0.08 0.53 -0.75 4.62 4.60 2orsA1 PHE 140 HB2 0.13 -0.10 0.14 -0.04 3.15 3.28 2orsA1 PHE 140 HB3 0.14 0.16 0.22 -0.04 3.06 3.54 2orsA1 PHE 140 HD2 0.16 0.06 -0.04 -0.04 7.28 7.43 2orsA1 PHE 140 HE2 0.20 -0.02 -0.08 -0.04 7.38 7.44 2orsA1 PHE 140 HZ 0.12 0.09 -0.04 -0.04 7.32 7.45 2orsA1 ILE 141 H 0.11 0.68 -0.03 -0.55 8.25 8.46 2orsA1 ILE 141 HA -0.25 -0.05 0.40 -0.75 4.18 3.53 2orsA1 ILE 141 HB 0.09 0.16 0.11 -0.04 1.89 2.21 2orsA1 ILE 141 HG12 0.11 0.33 0.05 -0.04 1.49 1.94 2orsA1 ILE 141 HG13 0.05 -0.04 -0.09 -0.04 1.21 1.09 2orsA1 ILE 141 HG23 0.17 -0.04 -0.09 -0.04 0.93 0.94 2orsA1 ILE 141 HD13 0.09 -0.03 -0.03 -0.04 0.88 0.86 2orsA1 ASN 142 H 0.04 0.46 -0.36 -0.55 8.53 8.13 2orsA1 ASN 142 HA -0.11 -0.03 0.44 -0.75 4.76 4.32 2orsA1 ASN 142 HB2 0.14 0.01 0.10 -0.04 2.88 3.09 2orsA1 ASN 142 HB3 0.07 0.22 0.17 -0.04 2.79 3.20 2orsA1 ASN 142 HD21 0.06 -0.04 -0.05 -0.04 7.03 6.96 2orsA1 ASN 142 HD22 0.06 0.06 -0.03 -0.04 7.74 7.79 2orsA1 GLN 143 H -0.01 0.48 -0.06 -0.55 8.47 8.33 2orsA1 GLN 143 HA 0.00 0.01 0.43 -0.75 4.36 4.06 2orsA1 GLN 143 HB2 0.10 0.05 0.18 -0.04 2.15 2.44 2orsA1 GLN 143 HB3 0.10 0.07 0.22 -0.04 2.02 2.37 2orsA1 GLN 143 HG2 0.40 -0.03 -0.15 -0.04 2.40 2.58 2orsA1 GLN 143 HG3 0.13 -0.04 0.09 -0.04 2.39 2.53 2orsA1 GLN 143 HE21 0.01 0.12 0.15 -0.04 6.97 7.20 2orsA1 GLN 143 HE22 0.05 -0.06 0.13 -0.04 7.69 7.78 2orsA1 TYR 144 H -0.32 0.58 -0.17 -0.55 8.29 7.83 2orsA1 TYR 144 HA -1.23 0.05 0.39 -0.75 4.56 3.01 2orsA1 TYR 144 HB2 -0.97 0.01 0.07 -0.04 3.06 2.12 2orsA1 TYR 144 HB3 -0.65 0.09 0.17 -0.04 2.98 2.54 2orsA1 TYR 144 HD2 -1.13 0.05 -0.04 -0.04 7.15 5.99 2orsA1 TYR 144 HE2 -0.40 0.02 -0.14 -0.04 6.85 6.29 2orsA1 TYR 145 H -0.16 0.59 -0.01 -0.55 8.29 8.16 2orsA1 TYR 145 HA -0.05 0.02 0.39 -0.75 4.56 4.17 2orsA1 TYR 145 HB2 -0.72 0.14 0.14 -0.04 3.06 2.58 2orsA1 TYR 145 HB3 -0.19 -0.00 0.03 -0.04 2.98 2.78 2orsA1 TYR 145 HD2 -0.19 0.17 0.06 -0.04 7.15 7.15 2orsA1 TYR 145 HE2 -0.02 -0.05 -0.04 -0.04 6.85 6.69 2orsA1 GLY 146 H -0.12 0.57 -0.34 -0.55 8.43 7.99 2orsA1 GLY 146 HA2 0.02 0.02 0.57 -0.51 4.01 4.11 2orsA1 GLY 146 HA3 -0.03 0.10 0.34 -0.51 4.01 3.91 2orsA1 SER 147 H -0.35 0.49 -0.40 -0.55 8.46 7.64 2orsA1 SER 147 HA -0.18 0.06 0.54 -0.75 4.49 4.16 2orsA1 SER 147 HB2 -0.29 -0.06 0.19 -0.04 3.95 3.75 2orsA1 SER 147 HB3 -0.32 0.07 0.16 -0.04 3.93 3.81 2orsA1 PHE 148 H -0.06 0.31 -0.80 -0.55 8.34 7.24 2orsA1 PHE 148 HA -0.08 0.15 0.80 -0.75 4.62 4.74 2orsA1 PHE 148 HB2 -0.06 0.33 0.02 -0.04 3.15 3.39 2orsA1 PHE 148 HB3 -0.05 -0.21 0.07 -0.04 3.06 2.83 2orsA1 PHE 148 HD2 -0.23 0.02 0.03 -0.04 7.28 7.06 2orsA1 PHE 148 HE2 -0.64 -0.04 -0.08 -0.04 7.38 6.59 2orsA1 PHE 148 HZ -0.30 -0.06 -0.06 -0.04 7.32 6.86 2orsA1 LYS 149 H 0.01 0.42 -0.11 -0.55 8.42 8.19 2orsA1 LYS 149 HA 0.03 0.10 0.43 -0.75 4.32 4.12 2orsA1 LYS 149 HB2 0.01 0.07 -0.12 -0.04 1.87 1.80 2orsA1 LYS 149 HB3 0.03 -0.10 0.06 -0.04 1.79 1.75 2orsA1 LYS 149 HG2 0.02 -0.06 0.03 -0.04 1.46 1.40 2orsA1 LYS 149 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 2orsA1 LYS 149 HD2 0.00 0.06 -0.00 -0.04 1.69 1.71 2orsA1 LYS 149 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 2orsA1 LYS 149 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 2orsA1 LYS 149 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 2orsA1 GLU 150 H 0.04 0.16 0.32 -0.55 8.60 8.57 2orsA1 GLU 150 HA 0.03 0.11 0.53 -0.75 4.29 4.20 2orsA1 GLU 150 HB2 0.01 -0.05 0.11 -0.04 2.09 2.12 2orsA1 GLU 150 HB3 0.02 -0.01 0.10 -0.04 1.99 2.06 2orsA1 GLU 150 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 2orsA1 GLU 150 HG3 0.03 0.03 0.21 -0.04 2.34 2.57 2orsA1 ALA 151 H 0.07 0.58 -0.14 -0.55 8.40 8.37 2orsA1 ALA 151 HA 0.00 0.03 0.68 -0.75 4.34 4.29 2orsA1 ALA 151 HB3 0.02 0.02 0.09 -0.04 1.41 1.49 2orsA1 LYS 152 H -0.04 0.10 0.19 -0.55 8.42 8.12 2orsA1 LYS 152 HA -0.07 -0.08 0.37 -0.75 4.32 3.79 2orsA1 LYS 152 HB2 -0.08 0.41 -0.31 -0.04 1.87 1.85 2orsA1 LYS 152 HB3 -0.03 -0.13 0.19 -0.04 1.79 1.78 2orsA1 LYS 152 HG2 -0.16 -0.05 0.03 -0.04 1.46 1.23 2orsA1 LYS 152 HG3 -0.28 0.02 -0.16 -0.04 1.46 0.99 2orsA1 LYS 152 HD2 -1.33 0.11 -0.07 -0.04 1.69 0.37 2orsA1 LYS 152 HD3 -0.21 -0.06 -0.02 -0.04 1.68 1.34 2orsA1 LYS 152 HE2 -0.21 -0.05 -0.01 -0.04 2.99 2.69 2orsA1 LYS 152 HE3 -0.44 0.04 -0.02 -0.04 2.99 2.54 2orsA1 ILE 153 H -0.02 0.17 -0.05 -0.55 8.25 7.80 2orsA1 ILE 153 HA -0.00 0.20 0.43 -0.75 4.18 4.06 2orsA1 ILE 153 HB -0.03 -0.06 0.09 -0.04 1.89 1.84 2orsA1 ILE 153 HG12 0.01 0.07 -0.14 -0.04 1.49 1.39 2orsA1 ILE 153 HG13 -0.01 0.02 0.00 -0.04 1.21 1.18 2orsA1 ILE 153 HG23 -0.06 0.01 -0.09 -0.04 0.93 0.74 2orsA1 ILE 153 HD13 0.03 0.03 -0.04 -0.04 0.88 0.85 2orsA1 GLU 154 H -0.06 0.07 -0.10 -0.55 8.60 7.96 2orsA1 GLU 154 HA -0.08 0.15 0.48 -0.75 4.29 4.09 2orsA1 GLU 154 HB2 -0.05 0.03 0.07 -0.04 2.09 2.11 2orsA1 GLU 154 HB3 -0.05 -0.01 0.03 -0.04 1.99 1.92 2orsA1 GLU 154 HG2 -0.04 0.01 -0.08 -0.04 2.34 2.18 2orsA1 GLU 154 HG3 -0.05 0.02 0.07 -0.04 2.34 2.34 2orsA1 GLU 155 H -0.10 0.04 -0.27 -0.55 8.60 7.73 2orsA1 GLU 155 HA -0.07 0.09 0.57 -0.75 4.29 4.12 2orsA1 GLU 155 HB2 -0.08 0.10 0.12 -0.04 2.09 2.19 2orsA1 GLU 155 HB3 0.03 0.04 -0.01 -0.04 1.99 2.01 2orsA1 GLU 155 HG2 -0.01 0.06 0.02 -0.04 2.34 2.37 2orsA1 GLU 155 HG3 -0.03 0.00 0.00 -0.04 2.34 2.27 2orsA1 HIS 156 H -0.33 0.55 -0.12 -0.55 8.41 7.96 2orsA1 HIS 156 HA -1.51 0.03 0.43 -0.75 4.63 2.82 2orsA1 HIS 156 HB2 -0.53 0.15 0.15 -0.04 3.26 2.99 2orsA1 HIS 156 HB3 -0.28 0.14 0.18 -0.04 3.20 3.19 2orsA1 HIS 156 HD2 -0.03 0.06 -0.05 -0.04 6.97 6.91 2orsA1 HIS 156 HE1 0.00 0.00 -0.13 -0.04 7.75 7.58 2orsA1 LEU 157 H -0.17 0.39 -0.23 -0.55 8.37 7.81 2orsA1 LEU 157 HA -0.17 0.05 0.38 -0.75 4.35 3.85 2orsA1 LEU 157 HB2 -0.11 0.04 0.14 -0.04 1.64 1.68 2orsA1 LEU 157 HB3 -0.10 -0.03 0.01 -0.04 1.64 1.48 2orsA1 LEU 157 HG -0.23 0.15 0.10 -0.04 1.64 1.62 2orsA1 LEU 157 HD13 -0.10 -0.02 -0.02 -0.04 0.93 0.74 2orsA1 LEU 157 HD23 -0.19 -0.01 0.00 -0.04 0.89 0.66 2orsA1 ALA 158 H -0.09 0.42 -0.24 -0.55 8.40 7.94 2orsA1 ALA 158 HA -0.04 0.02 0.50 -0.75 4.34 4.08 2orsA1 ALA 158 HB3 -0.03 0.03 0.14 -0.04 1.41 1.50 2orsA1 ARG 159 H -0.06 0.54 -0.23 -0.55 8.46 8.16 2orsA1 ARG 159 HA 0.05 0.01 0.51 -0.75 4.34 4.15 2orsA1 ARG 159 HB2 0.15 0.01 0.10 -0.04 1.90 2.12 2orsA1 ARG 159 HB3 0.08 0.16 0.15 -0.04 1.80 2.15 2orsA1 ARG 159 HG2 0.30 -0.01 -0.00 -0.04 1.67 1.92 2orsA1 ARG 159 HG3 0.13 -0.00 -0.15 -0.04 1.67 1.61 2orsA1 ARG 159 HD2 0.08 -0.05 0.10 -0.04 3.22 3.31 2orsA1 ARG 159 HD3 0.12 -0.01 0.03 -0.04 3.22 3.32 2orsA1 LEU 160 H 0.01 0.54 -0.07 -0.55 8.37 8.31 2orsA1 LEU 160 HA 0.02 0.02 0.44 -0.75 4.35 4.07 2orsA1 LEU 160 HB2 -0.04 0.13 0.17 -0.04 1.64 1.87 2orsA1 LEU 160 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 2orsA1 LEU 160 HG 0.17 0.16 0.04 -0.04 1.64 1.96 2orsA1 LEU 160 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.71 2orsA1 LEU 160 HD23 0.09 -0.00 0.02 -0.04 0.89 0.95 2orsA1 GLU 161 H -0.02 0.42 -0.28 -0.55 8.60 8.16 2orsA1 GLU 161 HA -0.02 0.03 0.41 -0.75 4.29 3.96 2orsA1 GLU 161 HB2 -0.03 0.05 0.12 -0.04 2.09 2.19 2orsA1 GLU 161 HB3 -0.02 0.12 0.16 -0.04 1.99 2.22 2orsA1 GLU 161 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 2orsA1 GLU 161 HG3 -0.01 -0.03 -0.15 -0.04 2.34 2.10 2orsA1 ALA 162 H 0.00 0.46 -0.11 -0.55 8.40 8.20 2orsA1 ALA 162 HA 0.01 0.02 0.47 -0.75 4.34 4.09 2orsA1 ALA 162 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 2orsA1 VAL 163 H -0.01 0.62 -0.13 -0.55 8.24 8.17 2orsA1 VAL 163 HA -0.01 0.02 0.47 -0.75 4.13 3.85 2orsA1 VAL 163 HB -0.09 0.11 0.12 -0.04 2.12 2.22 2orsA1 VAL 163 HG13 -0.52 -0.02 -0.17 -0.04 0.97 0.22 2orsA1 VAL 163 HG23 -0.00 0.02 0.02 -0.04 0.95 0.95 2orsA1 THR 164 H -0.04 0.45 -0.25 -0.55 8.28 7.89 2orsA1 THR 164 HA -0.05 0.03 0.38 -0.75 4.39 4.00 2orsA1 THR 164 HB -0.02 0.09 0.15 -0.04 4.32 4.50 2orsA1 THR 164 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.08 2orsA1 LYS 165 H -0.01 0.48 -0.08 -0.55 8.42 8.26 2orsA1 LYS 165 HA 0.00 0.02 0.40 -0.75 4.32 3.99 2orsA1 LYS 165 HB2 0.01 0.09 0.14 -0.04 1.87 2.06 2orsA1 LYS 165 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 2orsA1 LYS 165 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.41 2orsA1 LYS 165 HG3 -0.00 0.19 0.14 -0.04 1.46 1.74 2orsA1 LYS 165 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 2orsA1 LYS 165 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 2orsA1 LYS 165 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2orsA1 LYS 165 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 2orsA1 GLU 166 H 0.02 0.45 -0.29 -0.55 8.60 8.24 2orsA1 GLU 166 HA 0.04 -0.01 0.48 -0.75 4.29 4.04 2orsA1 GLU 166 HB2 0.06 0.04 0.18 -0.04 2.09 2.33 2orsA1 GLU 166 HB3 0.08 0.13 0.23 -0.04 1.99 2.39 2orsA1 GLU 166 HG2 0.12 0.30 0.06 -0.04 2.34 2.78 2orsA1 GLU 166 HG3 0.06 -0.06 0.09 -0.04 2.34 2.39 2orsA1 ILE 167 H 0.02 0.52 -0.09 -0.55 8.25 8.15 2orsA1 ILE 167 HA 0.08 0.13 0.38 -0.75 4.18 4.02 2orsA1 ILE 167 HB -0.00 0.08 0.13 -0.04 1.89 2.05 2orsA1 ILE 167 HG12 0.18 -0.10 -0.29 -0.04 1.49 1.24 2orsA1 ILE 167 HG13 -0.00 0.19 -0.04 -0.04 1.21 1.31 2orsA1 ILE 167 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.71 2orsA1 ILE 167 HD13 -0.15 -0.03 -0.16 -0.04 0.88 0.50 2orsA1 GLU 168 H 0.01 0.55 -0.18 -0.55 8.60 8.44 2orsA1 GLU 168 HA 0.01 0.02 0.41 -0.75 4.29 3.98 2orsA1 GLU 168 HB2 0.00 0.19 0.15 -0.04 2.09 2.40 2orsA1 GLU 168 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.91 2orsA1 GLU 168 HG2 0.00 -0.04 0.04 -0.04 2.34 2.31 2orsA1 GLU 168 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 2orsA1 THR 169 H 0.02 0.33 -0.28 -0.55 8.28 7.80 2orsA1 THR 169 HA 0.01 0.15 0.89 -0.75 4.39 4.69 2orsA1 THR 169 HB 0.01 -0.08 0.08 -0.04 4.32 4.29 2orsA1 THR 169 HG23 0.01 0.03 0.01 -0.04 1.22 1.23 2orsA1 THR 170 H 0.03 0.51 0.12 -0.55 8.28 8.38 2orsA1 THR 170 HA 0.01 0.18 0.93 -0.75 4.39 4.77 2orsA1 THR 170 HB 0.02 -0.06 0.09 -0.04 4.32 4.33 2orsA1 THR 170 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 2orsA1 GLY 171 H 0.03 0.34 0.02 -0.55 8.43 8.28 2orsA1 GLY 171 HA2 0.03 0.05 0.40 -0.51 4.01 3.98 2orsA1 GLY 171 HA3 0.02 0.09 0.69 -0.51 4.01 4.30 2orsA1 THR 172 H 0.05 0.15 -0.24 -0.55 8.28 7.69 2orsA1 THR 172 HA 0.12 0.12 0.52 -0.75 4.39 4.39 2orsA1 THR 172 HB 0.00 0.11 -0.18 -0.04 4.32 4.22 2orsA1 THR 172 HG23 -0.01 0.00 -0.22 -0.04 1.22 0.96 2orsA1 TYR 173 H -0.02 0.29 0.15 -0.55 8.29 8.16 2orsA1 TYR 173 HA 0.02 0.09 0.38 -0.75 4.56 4.30 2orsA1 TYR 173 HB2 0.04 -0.03 0.12 -0.04 3.06 3.14 2orsA1 TYR 173 HB3 0.03 0.11 -0.20 -0.04 2.98 2.88 2orsA1 TYR 173 HD2 0.05 0.01 -0.21 -0.04 7.15 6.96 2orsA1 TYR 173 HE2 0.10 0.04 -0.09 -0.04 6.85 6.86 2orsA1 GLN 174 H 0.13 0.17 0.11 -0.55 8.47 8.34 2orsA1 GLN 174 HA -0.10 0.17 0.92 -0.75 4.36 4.60 2orsA1 GLN 174 HB2 0.04 -0.04 0.06 -0.04 2.15 2.17 2orsA1 GLN 174 HB3 0.02 0.09 -0.01 -0.04 2.02 2.07 2orsA1 GLN 174 HG2 0.00 -0.06 -0.22 -0.04 2.40 2.08 2orsA1 GLN 174 HG3 0.01 0.00 -0.05 -0.04 2.39 2.31 2orsA1 GLN 174 HE21 -0.04 0.03 -0.03 -0.04 6.97 6.88 2orsA1 GLN 174 HE22 -0.03 -0.01 -0.12 -0.04 7.69 7.49 2orsA1 LEU 175 H -0.02 0.14 0.10 -0.55 8.37 8.05 2orsA1 LEU 175 HA 0.13 0.07 0.55 -0.75 4.35 4.35 2orsA1 LEU 175 HB2 0.03 -0.01 -0.00 -0.04 1.64 1.62 2orsA1 LEU 175 HB3 0.06 -0.03 -0.01 -0.04 1.64 1.61 2orsA1 LEU 175 HG -0.05 0.02 -0.03 -0.04 1.64 1.54 2orsA1 LEU 175 HD13 -0.04 0.02 -0.14 -0.04 0.93 0.73 2orsA1 LEU 175 HD23 0.19 0.01 -0.13 -0.04 0.89 0.92 2orsA1 THR 176 H 0.03 0.10 0.15 -0.55 8.28 8.00 2orsA1 THR 176 HA 0.02 0.21 0.67 -0.75 4.39 4.54 2orsA1 THR 176 HB 0.01 -0.03 0.15 -0.04 4.32 4.41 2orsA1 THR 176 HG23 0.03 0.05 0.06 -0.04 1.22 1.32 2orsA1 LEU 177 H 0.01 0.21 0.14 -0.55 8.37 8.18 2orsA1 LEU 177 HA -0.02 0.12 0.37 -0.75 4.35 4.08 2orsA1 LEU 177 HB2 -0.00 0.01 0.17 -0.04 1.64 1.78 2orsA1 LEU 177 HB3 0.00 0.04 0.02 -0.04 1.64 1.66 2orsA1 LEU 177 HG -0.02 0.02 0.04 -0.04 1.64 1.64 2orsA1 LEU 177 HD13 -0.02 0.02 0.00 -0.04 0.93 0.89 2orsA1 LEU 177 HD23 -0.05 0.00 0.02 -0.04 0.89 0.82 2orsA1 ASP 178 H 0.02 0.08 -0.10 -0.55 8.40 7.85 2orsA1 ASP 178 HA 0.08 0.15 0.42 -0.75 4.63 4.53 2orsA1 ASP 178 HB2 0.08 -0.08 0.05 -0.04 2.71 2.72 2orsA1 ASP 178 HB3 0.23 0.10 -0.06 -0.04 2.70 2.93 2orsA1 GLU 179 H -0.08 -0.02 -0.37 -0.55 8.60 7.59 2orsA1 GLU 179 HA -0.24 0.12 0.45 -0.75 4.29 3.87 2orsA1 GLU 179 HB2 -0.05 -0.02 0.13 -0.04 2.09 2.12 2orsA1 GLU 179 HB3 0.17 0.06 -0.04 -0.04 1.99 2.14 2orsA1 GLU 179 HG2 -1.11 0.09 0.01 -0.04 2.34 1.28 2orsA1 GLU 179 HG3 -0.83 -0.06 -0.00 -0.04 2.34 1.41 2orsA1 LEU 180 H 0.01 0.50 -0.19 -0.55 8.37 8.14 2orsA1 LEU 180 HA -0.04 0.04 0.37 -0.75 4.35 3.97 2orsA1 LEU 180 HB2 -0.07 -0.01 -0.00 -0.04 1.64 1.52 2orsA1 LEU 180 HB3 -0.05 0.07 0.09 -0.04 1.64 1.71 2orsA1 LEU 180 HG -0.15 0.02 -0.30 -0.04 1.64 1.17 2orsA1 LEU 180 HD13 -0.40 -0.00 -0.05 -0.04 0.93 0.44 2orsA1 LEU 180 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.59 2orsA1 ILE 181 H 0.04 0.55 -0.12 -0.55 8.25 8.17 2orsA1 ILE 181 HA 0.01 0.03 0.38 -0.75 4.18 3.84 2orsA1 ILE 181 HB 0.10 0.03 0.15 -0.04 1.89 2.14 2orsA1 ILE 181 HG12 -0.03 -0.02 0.03 -0.04 1.49 1.43 2orsA1 ILE 181 HG13 -0.01 0.08 0.08 -0.04 1.21 1.31 2orsA1 ILE 181 HG23 0.08 0.01 -0.10 -0.04 0.93 0.89 2orsA1 ILE 181 HD13 -0.00 -0.03 -0.04 -0.04 0.88 0.78 2orsA1 PHE 182 H 0.29 0.51 -0.15 -0.55 8.34 8.45 2orsA1 PHE 182 HA 0.10 0.05 0.43 -0.75 4.62 4.45 2orsA1 PHE 182 HB2 0.22 0.01 0.12 -0.04 3.15 3.47 2orsA1 PHE 182 HB3 0.24 0.06 0.17 -0.04 3.06 3.48 2orsA1 PHE 182 HD2 0.19 0.00 -0.05 -0.04 7.28 7.39 2orsA1 PHE 182 HE2 -0.01 0.00 -0.05 -0.04 7.38 7.28 2orsA1 PHE 182 HZ -0.08 0.06 -0.08 -0.04 7.32 7.18 2orsA1 ALA 183 H 0.20 0.48 -0.29 -0.55 8.40 8.24 2orsA1 ALA 183 HA -0.08 0.01 0.37 -0.75 4.34 3.88 2orsA1 ALA 183 HB3 -0.10 0.01 0.05 -0.04 1.41 1.33 2orsA1 THR 184 H -0.05 0.58 -0.12 -0.55 8.28 8.13 2orsA1 THR 184 HA -0.09 -0.00 0.30 -0.75 4.39 3.84 2orsA1 THR 184 HB 0.02 -0.03 -0.07 -0.04 4.32 4.21 2orsA1 THR 184 HG23 -0.10 0.04 -0.06 -0.04 1.22 1.07 2orsA1 LYS 185 H -0.02 0.42 -0.29 -0.55 8.42 7.97 2orsA1 LYS 185 HA 0.29 0.09 0.48 -0.75 4.32 4.42 2orsA1 LYS 185 HB2 0.04 0.06 0.12 -0.04 1.87 2.04 2orsA1 LYS 185 HB3 0.37 -0.03 -0.05 -0.04 1.79 2.04 2orsA1 LYS 185 HG2 0.36 0.17 0.02 -0.04 1.46 1.97 2orsA1 LYS 185 HG3 0.17 -0.02 -0.00 -0.04 1.46 1.56 2orsA1 LYS 185 HD2 0.21 -0.06 -0.09 -0.04 1.69 1.72 2orsA1 LYS 185 HD3 0.38 -0.04 0.00 -0.04 1.68 1.98 2orsA1 LYS 185 HE2 0.18 0.06 0.06 -0.04 2.99 3.25 2orsA1 LYS 185 HE3 0.12 -0.06 0.01 -0.04 2.99 3.02 2orsA1 MET 186 H -0.38 0.54 -0.09 -0.55 8.47 7.99 2orsA1 MET 186 HA -0.58 0.05 0.49 -0.75 4.52 3.72 2orsA1 MET 186 HB2 -0.45 0.03 0.08 -0.04 2.15 1.78 2orsA1 MET 186 HB3 -0.37 0.01 -0.20 -0.04 2.03 1.43 2orsA1 MET 186 HG2 -1.34 0.19 0.07 -0.04 2.63 1.51 2orsA1 MET 186 HG3 -1.39 -0.06 -0.02 -0.04 2.56 1.04 2orsA1 MET 186 HE3 -1.04 -0.02 -0.13 -0.04 2.10 0.86 2orsA1 ALA 187 H -0.27 0.55 -0.23 -0.55 8.40 7.90 2orsA1 ALA 187 HA -0.28 0.25 0.17 -0.75 4.34 3.73 2orsA1 ALA 187 HB3 -0.85 -0.03 -0.17 -0.04 1.41 0.32 2orsA1 TRP 188 H 0.10 0.38 -0.40 -0.55 7.97 7.51 2orsA1 TRP 188 HA -0.03 -0.03 0.44 -0.75 4.62 4.25 2orsA1 TRP 188 HB2 -0.02 0.07 0.07 -0.04 3.23 3.31 2orsA1 TRP 188 HB3 -0.03 0.18 0.12 -0.04 3.23 3.47 2orsA1 TRP 188 HD1 -0.13 -0.03 0.07 -0.04 7.22 7.10 2orsA1 TRP 188 HE1 -0.13 -0.21 -0.23 -0.04 10.20 9.58 2orsA1 TRP 188 HE3 0.05 0.11 -0.07 -0.04 7.59 7.63 2orsA1 TRP 188 HZ2 -0.22 -0.16 -0.22 -0.04 7.44 6.80 2orsA1 TRP 188 HZ3 -0.01 0.11 -0.42 -0.04 7.13 6.78 2orsA1 TRP 188 HH2 -0.16 0.03 -0.08 -0.04 7.19 6.95 2orsA1 ARG 189 H -0.16 0.50 -0.18 -0.55 8.46 8.07 2orsA1 ARG 189 HA -0.33 0.03 0.44 -0.75 4.34 3.72 2orsA1 ARG 189 HB2 -0.96 0.07 0.18 -0.04 1.90 1.15 2orsA1 ARG 189 HB3 -0.51 0.12 0.14 -0.04 1.80 1.51 2orsA1 ARG 189 HG2 -0.33 -0.01 0.04 -0.04 1.67 1.32 2orsA1 ARG 189 HG3 -0.75 -0.01 0.08 -0.04 1.67 0.95 2orsA1 ARG 189 HD2 -0.85 0.01 0.12 -0.04 3.22 2.46 2orsA1 ARG 189 HD3 -0.37 -0.03 0.04 -0.04 3.22 2.82 2orsA1 ASN 190 H -0.14 0.33 -0.54 -0.55 8.53 7.64 2orsA1 ASN 190 HA -0.05 0.04 0.48 -0.75 4.76 4.48 2orsA1 ASN 190 HB2 -0.05 0.09 0.12 -0.04 2.88 3.00 2orsA1 ASN 190 HB3 0.16 -0.14 0.15 -0.04 2.79 2.92 2orsA1 ASN 190 HD21 -0.07 -0.08 -0.17 -0.04 7.03 6.68 2orsA1 ASN 190 HD22 -0.02 0.45 -0.15 -0.04 7.74 7.98 2orsA1 ALA 191 H -0.02 0.45 -0.57 -0.55 8.40 7.71 2orsA1 ALA 191 HA -0.14 0.08 0.67 -0.75 4.34 4.19 2orsA1 ALA 191 HB3 0.04 -0.00 0.15 -0.04 1.41 1.55 2orsA1 PRO 192 HA 0.03 0.12 0.23 -0.51 4.44 4.31 2orsA1 PRO 192 HB2 0.07 -0.07 0.09 -0.04 2.28 2.34 2orsA1 PRO 192 HB3 0.06 0.01 0.09 -0.04 2.02 2.13 2orsA1 PRO 192 HG2 0.18 -0.02 0.14 -0.04 2.03 2.28 2orsA1 PRO 192 HG3 0.15 0.12 0.14 -0.04 2.03 2.39 2orsA1 PRO 192 HD2 0.03 -0.02 0.25 -0.04 3.68 3.90 2orsA1 PRO 192 HD3 0.08 0.49 0.54 -0.04 3.65 4.72 2orsA1 ARG 193 H 0.04 0.09 -0.10 -0.55 8.46 7.94 2orsA1 ARG 193 HA 0.04 0.20 0.61 -0.75 4.34 4.43 2orsA1 ARG 193 HB2 0.06 -0.00 0.03 -0.04 1.90 1.95 2orsA1 ARG 193 HB3 0.05 -0.04 0.10 -0.04 1.80 1.87 2orsA1 ARG 193 HG2 0.04 0.03 -0.03 -0.04 1.67 1.67 2orsA1 ARG 193 HG3 0.06 -0.02 -0.06 -0.04 1.67 1.62 2orsA1 ARG 193 HD2 0.06 -0.03 0.01 -0.04 3.22 3.22 2orsA1 ARG 193 HD3 0.05 -0.00 -0.00 -0.04 3.22 3.22 2orsA1 CYS 194 H 0.05 0.32 -0.36 -0.55 8.50 7.96 2orsA1 CYS 194 HA 0.06 -0.01 0.55 -0.75 4.58 4.43 2orsA1 CYS 194 HB2 0.10 -0.00 0.06 -0.04 2.97 3.08 2orsA1 CYS 194 HB3 0.17 0.21 0.14 -0.04 2.97 3.46 2orsA1 ILE 195 H 0.04 0.17 0.26 -0.55 8.25 8.17 2orsA1 ILE 195 HA 0.01 0.17 0.48 -0.75 4.18 4.09 2orsA1 ILE 195 HB 0.03 -0.04 0.12 -0.04 1.89 1.95 2orsA1 ILE 195 HG12 0.02 0.04 0.05 -0.04 1.49 1.55 2orsA1 ILE 195 HG13 0.03 0.12 0.14 -0.04 1.21 1.45 2orsA1 ILE 195 HG23 0.02 -0.00 -0.01 -0.04 0.93 0.90 2orsA1 ILE 195 HD13 0.02 -0.02 0.06 -0.04 0.88 0.90 2orsA1 GLY 196 H 0.08 0.05 -0.15 -0.55 8.43 7.87 2orsA1 GLY 196 HA2 0.00 0.08 0.38 -0.51 4.01 3.97 2orsA1 GLY 196 HA3 0.16 0.05 0.25 -0.51 4.01 3.95 2orsA1 ARG 197 H -0.01 0.34 -0.64 -0.55 8.46 7.61 2orsA1 ARG 197 HA -1.41 0.03 0.04 -0.75 4.34 2.25 2orsA1 ARG 197 HB2 -0.41 0.02 -0.00 -0.04 1.90 1.47 2orsA1 ARG 197 HB3 -0.10 -0.02 0.05 -0.04 1.80 1.68 2orsA1 ARG 197 HG2 -0.07 0.07 -0.02 -0.04 1.67 1.62 2orsA1 ARG 197 HG3 -0.11 -0.10 -0.29 -0.04 1.67 1.13 2orsA1 ARG 197 HD2 -0.08 0.20 0.03 -0.04 3.22 3.33 2orsA1 ARG 197 HD3 -0.02 0.15 0.09 -0.04 3.22 3.40 2orsA1 ILE 198 H -0.14 0.23 -0.55 -0.55 8.25 7.24 2orsA1 ILE 198 HA -0.06 0.08 0.47 -0.75 4.18 3.92 2orsA1 ILE 198 HB -0.02 0.01 0.01 -0.04 1.89 1.85 2orsA1 ILE 198 HG12 -0.02 -0.01 0.03 -0.04 1.49 1.46 2orsA1 ILE 198 HG13 -0.04 0.11 0.05 -0.04 1.21 1.28 2orsA1 ILE 198 HG23 0.11 -0.02 0.02 -0.04 0.93 1.00 2orsA1 ILE 198 HD13 -0.03 -0.02 0.04 -0.04 0.88 0.82 2orsA1 GLN 199 H -0.40 0.46 -0.28 -0.55 8.47 7.70 2orsA1 GLN 199 HA -1.36 0.18 0.92 -0.75 4.36 3.35 2orsA1 GLN 199 HB2 -0.16 -0.04 0.20 -0.04 2.15 2.11 2orsA1 GLN 199 HB3 -0.13 -0.00 -0.08 -0.04 2.02 1.77 2orsA1 GLN 199 HG2 0.06 -0.08 -0.07 -0.04 2.40 2.28 2orsA1 GLN 199 HG3 -0.17 0.26 0.09 -0.04 2.39 2.53 2orsA1 GLN 199 HE21 -0.10 -0.03 0.02 -0.04 6.97 6.82 2orsA1 GLN 199 HE22 0.00 0.09 0.08 -0.04 7.69 7.82 2orsA1 TRP 200 H -0.91 0.37 -0.29 -0.55 7.97 6.59 2orsA1 TRP 200 HA -1.85 0.06 0.05 -0.75 4.62 2.12 2orsA1 TRP 200 HB2 -0.37 0.04 0.08 -0.04 3.23 2.93 2orsA1 TRP 200 HB3 -0.92 0.10 0.05 -0.04 3.23 2.42 2orsA1 TRP 200 HD1 -0.37 0.34 0.09 -0.04 7.22 7.23 2orsA1 TRP 200 HE1 -0.03 -0.02 0.01 -0.04 10.20 10.13 2orsA1 TRP 200 HE3 -0.04 -0.02 -0.42 -0.04 7.59 7.07 2orsA1 TRP 200 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.37 2orsA1 TRP 200 HZ3 -0.01 -0.03 -0.07 -0.04 7.13 6.98 2orsA1 TRP 200 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.10 2orsA1 SER 201 H -0.54 0.06 -0.50 -0.55 8.46 6.93 2orsA1 SER 201 HA 0.04 0.11 0.51 -0.75 4.49 4.40 2orsA1 SER 201 HB2 -0.32 -0.01 0.11 -0.04 3.95 3.70 2orsA1 SER 201 HB3 -1.02 -0.01 0.05 -0.04 3.93 2.91 2orsA1 ASN 202 H -0.01 0.45 -0.17 -0.55 8.53 8.25 2orsA1 ASN 202 HA 0.09 0.08 0.65 -0.75 4.76 4.84 2orsA1 ASN 202 HB2 0.18 0.11 0.23 -0.04 2.88 3.36 2orsA1 ASN 202 HB3 0.19 -0.05 0.13 -0.04 2.79 3.02 2orsA1 ASN 202 HD21 0.06 0.11 0.12 -0.04 7.03 7.28 2orsA1 ASN 202 HD22 0.13 -0.03 0.11 -0.04 7.74 7.91 2orsA1 LEU 203 H 0.15 0.42 -0.11 -0.55 8.37 8.29 2orsA1 LEU 203 HA 0.13 0.18 0.70 -0.75 4.35 4.61 2orsA1 LEU 203 HB2 0.47 0.08 -0.31 -0.04 1.64 1.84 2orsA1 LEU 203 HB3 0.24 0.00 -0.08 -0.04 1.64 1.76 2orsA1 LEU 203 HG 0.00 -0.06 -0.53 -0.04 1.64 1.01 2orsA1 LEU 203 HD13 -0.22 0.00 -0.29 -0.04 0.93 0.38 2orsA1 LEU 203 HD23 0.09 -0.02 -0.26 -0.04 0.89 0.66 2orsA1 GLN 204 H 0.04 0.62 0.20 -0.55 8.47 8.78 2orsA1 GLN 204 HA -0.14 0.09 0.85 -0.75 4.36 4.40 2orsA1 GLN 204 HB2 0.02 0.03 0.04 -0.04 2.15 2.21 2orsA1 GLN 204 HB3 -0.13 0.02 0.13 -0.04 2.02 2.00 2orsA1 GLN 204 HG2 -1.11 -0.01 -0.08 -0.04 2.40 1.16 2orsA1 GLN 204 HG3 -1.06 -0.01 -0.26 -0.04 2.39 1.03 2orsA1 GLN 204 HE21 -0.09 -0.03 0.00 -0.04 6.97 6.81 2orsA1 GLN 204 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.64 2orsA1 VAL 205 H -0.27 0.17 0.18 -0.55 8.24 7.76 2orsA1 VAL 205 HA -0.18 0.27 0.96 -0.75 4.13 4.44 2orsA1 VAL 205 HB -0.14 -0.06 0.10 -0.04 2.12 1.98 2orsA1 VAL 205 HG13 -0.12 -0.03 -0.23 -0.04 0.97 0.55 2orsA1 VAL 205 HG23 -0.06 0.03 -0.15 -0.04 0.95 0.73 2orsA1 PHE 206 H -0.05 0.84 0.39 -0.55 8.34 8.98 2orsA1 PHE 206 HA -0.15 0.13 0.93 -0.75 4.62 4.77 2orsA1 PHE 206 HB2 -0.19 0.01 0.16 -0.04 3.15 3.08 2orsA1 PHE 206 HB3 -0.14 -0.02 -0.05 -0.04 3.06 2.80 2orsA1 PHE 206 HD2 -0.24 0.01 -0.11 -0.04 7.28 6.90 2orsA1 PHE 206 HE2 -0.35 0.01 -0.11 -0.04 7.38 6.89 2orsA1 PHE 206 HZ -0.77 0.02 -0.10 -0.04 7.32 6.43 2orsA1 ASP 207 H -0.04 0.20 0.07 -0.55 8.40 8.08 2orsA1 ASP 207 HA -0.15 0.12 0.64 -0.75 4.63 4.49 2orsA1 ASP 207 HB2 -0.08 0.03 0.04 -0.04 2.71 2.67 2orsA1 ASP 207 HB3 -0.05 0.01 0.20 -0.04 2.70 2.82 2orsA1 ALA 208 H -0.31 0.67 0.30 -0.55 8.40 8.52 2orsA1 ALA 208 HA -0.31 0.13 0.89 -0.75 4.34 4.30 2orsA1 ALA 208 HB3 -1.02 0.02 -0.07 -0.04 1.41 0.29 2orsA1 ARG 209 H -0.11 0.09 -0.17 -0.55 8.46 7.72 2orsA1 ARG 209 HA -0.07 0.11 0.09 -0.75 4.34 3.71 2orsA1 ARG 209 HB2 -0.02 -0.03 -0.01 -0.04 1.90 1.79 2orsA1 ARG 209 HB3 0.02 0.01 0.06 -0.04 1.80 1.84 2orsA1 ARG 209 HG2 0.13 0.16 -0.20 -0.04 1.67 1.72 2orsA1 ARG 209 HG3 -0.07 -0.02 -0.05 -0.04 1.67 1.48 2orsA1 ARG 209 HD2 0.11 -0.02 -0.01 -0.04 3.22 3.26 2orsA1 ARG 209 HD3 0.03 0.02 -0.05 -0.04 3.22 3.18 2orsA1 ASN 210 H -0.04 0.03 -0.55 -0.55 8.53 7.42 2orsA1 ASN 210 HA 0.00 0.24 0.80 -0.75 4.76 5.05 2orsA1 ASN 210 HB2 0.03 0.01 0.11 -0.04 2.88 2.98 2orsA1 ASN 210 HB3 0.01 -0.03 -0.03 -0.04 2.79 2.70 2orsA1 ASN 210 HD21 0.06 -0.00 -0.05 -0.04 7.03 6.99 2orsA1 ASN 210 HD22 0.04 -0.00 -0.02 -0.04 7.74 7.71 2orsA1 CYS 211 H -0.04 0.45 -0.21 -0.55 8.50 8.15 2orsA1 CYS 211 HA 0.16 -0.06 0.43 -0.75 4.58 4.35 2orsA1 CYS 211 HB2 0.10 0.08 0.13 -0.04 2.97 3.24 2orsA1 CYS 211 HB3 0.01 0.07 0.09 -0.04 2.97 3.10 2orsA1 SER 212 H 0.19 -0.09 0.22 -0.55 8.46 8.23 2orsA1 SER 212 HA 0.39 0.31 1.01 -0.75 4.49 5.45 2orsA1 SER 212 HB2 0.13 0.00 0.05 -0.04 3.95 4.09 2orsA1 SER 212 HB3 0.13 0.13 -0.08 -0.04 3.93 4.07 2orsA1 THR 213 H 0.18 -0.03 0.19 -0.55 8.28 8.08 2orsA1 THR 213 HA 0.07 0.41 1.10 -0.75 4.39 5.21 2orsA1 THR 213 HB 0.06 -0.03 0.15 -0.04 4.32 4.46 2orsA1 THR 213 HG23 0.07 0.05 -0.11 -0.04 1.22 1.19 2orsA1 ALA 214 H 0.04 0.28 0.15 -0.55 8.40 8.32 2orsA1 ALA 214 HA -0.00 0.11 0.37 -0.75 4.34 4.07 2orsA1 ALA 214 HB3 0.13 0.06 0.06 -0.04 1.41 1.61 2orsA1 GLN 215 H 0.10 0.11 -0.08 -0.55 8.47 8.05 2orsA1 GLN 215 HA -0.11 0.14 0.45 -0.75 4.36 4.08 2orsA1 GLN 215 HB2 0.08 -0.06 0.05 -0.04 2.15 2.18 2orsA1 GLN 215 HB3 0.08 0.06 -0.01 -0.04 2.02 2.11 2orsA1 GLN 215 HG2 0.21 -0.04 0.04 -0.04 2.40 2.58 2orsA1 GLN 215 HG3 0.10 0.04 0.03 -0.04 2.39 2.52 2orsA1 GLN 215 HE21 0.09 0.04 0.01 -0.04 6.97 7.07 2orsA1 GLN 215 HE22 0.10 0.01 0.00 -0.04 7.69 7.76 2orsA1 GLU 216 H 0.07 0.01 -0.36 -0.55 8.60 7.78 2orsA1 GLU 216 HA 0.04 0.09 0.50 -0.75 4.29 4.16 2orsA1 GLU 216 HB2 0.16 0.05 0.17 -0.04 2.09 2.43 2orsA1 GLU 216 HB3 0.17 0.05 0.04 -0.04 1.99 2.21 2orsA1 GLU 216 HG2 0.06 0.08 0.02 -0.04 2.34 2.46 2orsA1 GLU 216 HG3 0.08 -0.07 0.04 -0.04 2.34 2.35 2orsA1 MET 217 H 0.09 0.46 -0.08 -0.55 8.47 8.40 2orsA1 MET 217 HA 0.36 0.04 0.42 -0.75 4.52 4.59 2orsA1 MET 217 HB2 -0.08 0.10 0.11 -0.04 2.15 2.24 2orsA1 MET 217 HB3 -0.20 0.00 -0.09 -0.04 2.03 1.70 2orsA1 MET 217 HG2 -0.45 0.01 -0.06 -0.04 2.63 2.10 2orsA1 MET 217 HG3 0.11 0.08 -0.11 -0.04 2.56 2.60 2orsA1 MET 217 HE3 -0.39 -0.02 -0.14 -0.04 2.10 1.51 2orsA1 PHE 218 H -0.09 0.56 -0.24 -0.55 8.34 8.02 2orsA1 PHE 218 HA -0.23 0.01 0.34 -0.75 4.62 3.99 2orsA1 PHE 218 HB2 -1.19 0.02 0.08 -0.04 3.15 2.01 2orsA1 PHE 218 HB3 -0.47 0.20 0.18 -0.04 3.06 2.93 2orsA1 PHE 218 HD2 -0.18 0.00 -0.05 -0.04 7.28 7.02 2orsA1 PHE 218 HE2 0.02 0.04 -0.08 -0.04 7.38 7.32 2orsA1 PHE 218 HZ 0.04 0.04 0.03 -0.04 7.32 7.39 2orsA1 GLN 219 H -0.00 0.39 -0.18 -0.55 8.47 8.12 2orsA1 GLN 219 HA -0.30 0.02 0.41 -0.75 4.36 3.73 2orsA1 GLN 219 HB2 -0.14 0.08 0.13 -0.04 2.15 2.19 2orsA1 GLN 219 HB3 -0.15 -0.03 0.02 -0.04 2.02 1.82 2orsA1 GLN 219 HG2 0.08 0.18 0.08 -0.04 2.40 2.69 2orsA1 GLN 219 HG3 -0.00 -0.04 0.01 -0.04 2.39 2.31 2orsA1 GLN 219 HE21 0.23 0.00 -0.02 -0.04 6.97 7.13 2orsA1 GLN 219 HE22 0.29 0.01 -0.02 -0.04 7.69 7.94 2orsA1 HIS 220 H 0.02 0.48 -0.21 -0.55 8.41 8.15 2orsA1 HIS 220 HA -0.10 0.01 0.48 -0.75 4.63 4.26 2orsA1 HIS 220 HB2 0.24 0.15 0.17 -0.04 3.26 3.78 2orsA1 HIS 220 HB3 -0.04 -0.03 -0.07 -0.04 3.20 3.02 2orsA1 HIS 220 HD2 0.20 -0.01 -0.17 -0.04 6.97 6.93 2orsA1 HIS 220 HE1 -0.03 0.03 -0.05 -0.04 7.75 7.66 2orsA1 ILE 221 H 0.04 0.59 -0.12 -0.55 8.25 8.21 2orsA1 ILE 221 HA -0.00 0.02 0.43 -0.75 4.18 3.87 2orsA1 ILE 221 HB -0.12 0.11 0.11 -0.04 1.89 1.95 2orsA1 ILE 221 HG12 0.08 -0.02 -0.03 -0.04 1.49 1.48 2orsA1 ILE 221 HG13 0.24 0.06 -0.00 -0.04 1.21 1.46 2orsA1 ILE 221 HG23 -0.11 -0.01 -0.12 -0.04 0.93 0.64 2orsA1 ILE 221 HD13 0.00 -0.02 -0.12 -0.04 0.88 0.70 2orsA1 CYS 222 H -0.34 0.57 -0.10 -0.55 8.50 8.09 2orsA1 CYS 222 HA -0.21 0.02 0.49 -0.75 4.58 4.13 2orsA1 CYS 222 HB2 -0.33 0.11 0.15 -0.04 2.97 2.86 2orsA1 CYS 222 HB3 -0.21 -0.05 -0.01 -0.04 2.97 2.66 2orsA1 ARG 223 H -0.17 0.47 -0.26 -0.55 8.46 7.94 2orsA1 ARG 223 HA -0.12 -0.00 0.41 -0.75 4.34 3.87 2orsA1 ARG 223 HB2 -0.17 0.01 0.11 -0.04 1.90 1.81 2orsA1 ARG 223 HB3 -0.24 0.20 0.18 -0.04 1.80 1.90 2orsA1 ARG 223 HG2 -0.68 0.01 -0.22 -0.04 1.67 0.74 2orsA1 ARG 223 HG3 -0.18 -0.05 0.00 -0.04 1.67 1.41 2orsA1 ARG 223 HD2 -0.16 0.00 -0.02 -0.04 3.22 3.00 2orsA1 ARG 223 HD3 -0.08 -0.02 -0.04 -0.04 3.22 3.04 2orsA1 HIS 224 H -0.13 0.52 -0.13 -0.55 8.41 8.13 2orsA1 HIS 224 HA -0.34 0.00 0.34 -0.75 4.63 3.88 2orsA1 HIS 224 HB2 -0.21 0.03 0.04 -0.04 3.26 3.09 2orsA1 HIS 224 HB3 -0.11 0.10 0.11 -0.04 3.20 3.26 2orsA1 HIS 224 HD2 0.03 -0.03 -0.48 -0.04 6.97 6.44 2orsA1 HIS 224 HE1 0.02 0.19 -0.28 -0.04 7.75 7.64 2orsA1 ILE 225 H 0.00 0.66 -0.13 -0.55 8.25 8.24 2orsA1 ILE 225 HA 0.08 -0.01 0.27 -0.75 4.18 3.77 2orsA1 ILE 225 HB -0.05 0.08 0.13 -0.04 1.89 2.00 2orsA1 ILE 225 HG12 -0.09 -0.08 -0.04 -0.04 1.49 1.24 2orsA1 ILE 225 HG13 -0.10 0.18 0.06 -0.04 1.21 1.31 2orsA1 ILE 225 HG23 -0.02 -0.03 -0.10 -0.04 0.93 0.75 2orsA1 ILE 225 HD13 -0.10 -0.03 -0.12 -0.04 0.88 0.60 2orsA1 LEU 226 H -0.01 0.54 -0.25 -0.55 8.37 8.10 2orsA1 LEU 226 HA 0.01 -0.01 0.45 -0.75 4.35 4.04 2orsA1 LEU 226 HB2 -0.02 0.15 0.22 -0.04 1.64 1.94 2orsA1 LEU 226 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.53 2orsA1 LEU 226 HG -0.03 0.02 0.04 -0.04 1.64 1.62 2orsA1 LEU 226 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.76 2orsA1 LEU 226 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83 2orsA1 TYR 227 H 0.12 0.62 -0.03 -0.55 8.29 8.45 2orsA1 TYR 227 HA 0.05 -0.02 0.37 -0.75 4.56 4.20 2orsA1 TYR 227 HB2 0.10 -0.07 0.07 -0.04 3.06 3.12 2orsA1 TYR 227 HB3 0.02 0.09 0.11 -0.04 2.98 3.16 2orsA1 TYR 227 HD2 0.13 -0.00 -0.16 -0.04 7.15 7.09 2orsA1 TYR 227 HE2 0.05 0.03 -0.16 -0.04 6.85 6.73 2orsA1 ALA 228 H 0.19 0.61 -0.14 -0.55 8.40 8.50 2orsA1 ALA 228 HA -0.01 0.09 0.36 -0.75 4.34 4.02 2orsA1 ALA 228 HB3 0.21 -0.02 0.02 -0.04 1.41 1.57 2orsA1 THR 229 H 0.04 0.49 -0.19 -0.55 8.28 8.07 2orsA1 THR 229 HA 0.06 0.03 0.41 -0.75 4.39 4.14 2orsA1 THR 229 HB 0.02 0.04 0.17 -0.04 4.32 4.51 2orsA1 THR 229 HG23 0.03 -0.07 -0.11 -0.04 1.22 1.03 2orsA1 ASN 230 H -0.02 0.52 -0.02 -0.55 8.53 8.46 2orsA1 ASN 230 HA -0.04 0.01 0.31 -0.75 4.76 4.29 2orsA1 ASN 230 HB2 -0.17 0.29 -0.14 -0.04 2.88 2.81 2orsA1 ASN 230 HB3 -0.06 0.25 -0.38 -0.04 2.79 2.56 2orsA1 ASN 230 HD21 -0.04 -0.08 0.01 -0.04 7.03 6.88 2orsA1 ASN 230 HD22 -0.05 -0.01 0.04 -0.04 7.74 7.68 2orsA1 ASN 231 H -0.00 0.08 -0.19 -0.55 8.53 7.87 2orsA1 ASN 231 HA -0.00 -0.02 0.26 -0.75 4.76 4.24 2orsA1 ASN 231 HB2 -0.01 0.18 -0.22 -0.04 2.88 2.80 2orsA1 ASN 231 HB3 -0.01 -0.01 0.16 -0.04 2.79 2.89 2orsA1 ASN 231 HD21 -0.00 -0.03 -0.07 -0.04 7.03 6.89 2orsA1 ASN 231 HD22 -0.01 0.08 -0.21 -0.04 7.74 7.56 2orsA1 GLY 232 H 0.00 0.59 -0.80 -0.55 8.43 7.68 2orsA1 GLY 232 HA2 0.02 -0.14 0.31 -0.51 4.01 3.70 2orsA1 GLY 232 HA3 -0.01 0.31 0.96 -0.51 4.01 4.76 2orsA1 ASN 233 H -0.02 0.50 -0.02 -0.55 8.53 8.45 2orsA1 ASN 233 HA -0.04 -0.04 0.68 -0.75 4.76 4.61 2orsA1 ASN 233 HB2 -0.03 -0.03 0.12 -0.04 2.88 2.90 2orsA1 ASN 233 HB3 -0.03 0.08 0.25 -0.04 2.79 3.05 2orsA1 ASN 233 HD21 -0.02 -0.06 -0.01 -0.04 7.03 6.90 2orsA1 ASN 233 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.70 2orsA1 ILE 234 H 0.00 0.06 0.17 -0.55 8.25 7.93 2orsA1 ILE 234 HA 0.07 0.34 0.11 -0.75 4.18 3.94 2orsA1 ILE 234 HB 0.25 -0.16 0.07 -0.04 1.89 2.01 2orsA1 ILE 234 HG12 0.10 0.03 0.20 -0.04 1.49 1.78 2orsA1 ILE 234 HG13 0.25 0.01 0.13 -0.04 1.21 1.55 2orsA1 ILE 234 HG23 0.29 0.02 -0.17 -0.04 0.93 1.02 2orsA1 ILE 234 HD13 0.13 0.01 -0.02 -0.04 0.88 0.96 2orsA1 ARG 235 H 0.05 0.59 0.27 -0.55 8.46 8.82 2orsA1 ARG 235 HA 0.25 0.08 0.87 -0.75 4.34 4.78 2orsA1 ARG 235 HB2 -0.29 0.03 0.01 -0.04 1.90 1.61 2orsA1 ARG 235 HB3 0.07 -0.04 -0.01 -0.04 1.80 1.77 2orsA1 ARG 235 HG2 0.01 -0.04 -0.06 -0.04 1.67 1.54 2orsA1 ARG 235 HG3 -0.10 0.24 -0.19 -0.04 1.67 1.58 2orsA1 ARG 235 HD2 -0.13 -0.08 -0.04 -0.04 3.22 2.92 2orsA1 ARG 235 HD3 -0.11 -0.07 -0.03 -0.04 3.22 2.98 2orsA1 SER 236 H 0.24 0.12 0.10 -0.55 8.46 8.38 2orsA1 SER 236 HA 0.04 0.19 0.66 -0.75 4.49 4.63 2orsA1 SER 236 HB2 0.08 0.16 0.25 -0.04 3.95 4.40 2orsA1 SER 236 HB3 -0.24 0.01 0.13 -0.04 3.93 3.79 2orsA1 ALA 237 H 0.05 0.27 0.36 -0.55 8.40 8.53 2orsA1 ALA 237 HA -0.02 0.19 0.86 -0.75 4.34 4.62 2orsA1 ALA 237 HB3 0.01 -0.01 -0.11 -0.04 1.41 1.26 2orsA1 ILE 238 H -0.06 0.67 0.38 -0.55 8.25 8.68 2orsA1 ILE 238 HA 0.22 0.31 0.81 -0.75 4.18 4.77 2orsA1 ILE 238 HB -0.05 0.01 -0.07 -0.04 1.89 1.75 2orsA1 ILE 238 HG12 -0.00 -0.12 -0.39 -0.04 1.49 0.94 2orsA1 ILE 238 HG13 0.10 0.28 -0.25 -0.04 1.21 1.30 2orsA1 ILE 238 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.72 2orsA1 ILE 238 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.66 2orsA1 THR 239 H 0.17 0.68 0.15 -0.55 8.28 8.72 2orsA1 THR 239 HA -0.03 0.17 1.08 -0.75 4.39 4.85 2orsA1 THR 239 HB 0.04 0.02 0.08 -0.04 4.32 4.42 2orsA1 THR 239 HG23 -0.62 -0.02 -0.27 -0.04 1.22 0.27 2orsA1 VAL 240 H -0.24 0.53 0.25 -0.55 8.24 8.24 2orsA1 VAL 240 HA -0.15 0.24 0.87 -0.75 4.13 4.34 2orsA1 VAL 240 HB -0.25 -0.16 0.14 -0.04 2.12 1.82 2orsA1 VAL 240 HG13 -0.49 0.04 -0.12 -0.04 0.97 0.36 2orsA1 VAL 240 HG23 -0.21 0.01 -0.17 -0.04 0.95 0.55 2orsA1 PHE 241 H 0.08 0.63 0.27 -0.55 8.34 8.77 2orsA1 PHE 241 HA -0.19 0.11 0.52 -0.75 4.62 4.30 2orsA1 PHE 241 HB2 -0.02 0.14 0.12 -0.04 3.15 3.35 2orsA1 PHE 241 HB3 -0.33 0.01 0.13 -0.04 3.06 2.83 2orsA1 PHE 241 HD2 -0.11 0.09 -0.11 -0.04 7.28 7.11 2orsA1 PHE 241 HE2 -0.01 -0.03 -0.08 -0.04 7.38 7.22 2orsA1 PHE 241 HZ 0.02 0.01 -0.06 -0.04 7.32 7.25 2orsA1 PRO 242 HA -0.00 -0.05 0.44 -0.51 4.44 4.32 2orsA1 PRO 242 HB2 -0.24 -0.01 0.07 -0.04 2.28 2.06 2orsA1 PRO 242 HB3 -0.11 0.07 0.16 -0.04 2.02 2.11 2orsA1 PRO 242 HG2 -0.86 0.14 0.10 -0.04 2.03 1.37 2orsA1 PRO 242 HG3 -0.24 0.08 0.01 -0.04 2.03 1.83 2orsA1 PRO 242 HD2 -1.23 0.02 0.17 -0.04 3.68 2.60 2orsA1 PRO 242 HD3 -0.23 0.16 0.24 -0.04 3.65 3.78 2orsA1 GLN 243 H -0.10 0.02 0.20 -0.55 8.47 8.04 2orsA1 GLN 243 HA -0.53 0.11 0.62 -0.75 4.36 3.81 2orsA1 GLN 243 HB2 -0.80 0.04 0.15 -0.04 2.15 1.50 2orsA1 GLN 243 HB3 -1.26 -0.07 0.12 -0.04 2.02 0.77 2orsA1 GLN 243 HG2 -0.19 -0.11 0.06 -0.04 2.40 2.12 2orsA1 GLN 243 HG3 -0.25 0.18 -0.19 -0.04 2.39 2.10 2orsA1 GLN 243 HE21 -0.24 0.32 0.12 -0.04 6.97 7.13 2orsA1 GLN 243 HE22 -0.19 0.03 0.02 -0.04 7.69 7.51 2orsA1 ARG 244 H -0.24 0.71 0.41 -0.55 8.46 8.79 2orsA1 ARG 244 HA 0.01 -0.07 0.47 -0.75 4.34 4.00 2orsA1 ARG 244 HB2 -0.04 0.04 0.11 -0.04 1.90 1.97 2orsA1 ARG 244 HB3 -0.10 0.02 0.18 -0.04 1.80 1.85 2orsA1 ARG 244 HG2 -0.03 0.10 -0.40 -0.04 1.67 1.30 2orsA1 ARG 244 HG3 0.01 -0.23 -0.06 -0.04 1.67 1.34 2orsA1 ARG 244 HD2 -0.04 0.05 -0.06 -0.04 3.22 3.12 2orsA1 ARG 244 HD3 -0.02 0.01 -0.13 -0.04 3.22 3.04 2orsA1 SER 245 H 0.02 -0.07 0.07 -0.55 8.46 7.94 2orsA1 SER 245 HA -0.04 0.27 0.86 -0.75 4.49 4.82 2orsA1 SER 245 HB2 -0.05 0.07 0.08 -0.04 3.95 4.01 2orsA1 SER 245 HB3 -0.04 0.13 0.04 -0.04 3.93 4.02 2orsA1 ASP 246 H 0.03 0.07 0.11 -0.55 8.40 8.06 2orsA1 ASP 246 HA 0.01 0.25 0.53 -0.75 4.63 4.67 2orsA1 ASP 246 HB2 0.04 0.15 0.02 -0.04 2.71 2.88 2orsA1 ASP 246 HB3 0.02 0.06 0.03 -0.04 2.70 2.77 2orsA1 GLY 247 H 0.05 -0.10 -0.18 -0.55 8.43 7.65 2orsA1 GLY 247 HA2 0.02 -0.02 0.23 -0.51 4.01 3.74 2orsA1 GLY 247 HA3 0.01 0.33 0.46 -0.51 4.01 4.30 2orsA1 LYS 248 H 0.13 -0.05 -0.34 -0.55 8.42 7.60 2orsA1 LYS 248 HA -0.04 0.29 0.79 -0.75 4.32 4.61 2orsA1 LYS 248 HB2 0.10 -0.07 -0.03 -0.04 1.87 1.83 2orsA1 LYS 248 HB3 -0.12 0.05 0.12 -0.04 1.79 1.80 2orsA1 LYS 248 HG2 -0.01 0.08 -0.08 -0.04 1.46 1.40 2orsA1 LYS 248 HG3 0.04 0.06 -0.19 -0.04 1.46 1.34 2orsA1 LYS 248 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.64 2orsA1 LYS 248 HD3 0.00 0.05 0.04 -0.04 1.68 1.74 2orsA1 LYS 248 HE2 0.07 0.03 0.00 -0.04 2.99 3.05 2orsA1 LYS 248 HE3 0.09 -0.04 -0.01 -0.04 2.99 2.99 2orsA1 HIS 249 H 0.17 -0.15 -0.19 -0.55 8.41 7.69 2orsA1 HIS 249 HA -0.03 0.47 0.42 -0.75 4.63 4.74 2orsA1 HIS 249 HB2 0.04 -0.17 0.03 -0.04 3.26 3.13 2orsA1 HIS 249 HB3 0.02 0.02 0.12 -0.04 3.20 3.32 2orsA1 HIS 249 HD2 0.00 0.04 0.05 -0.04 6.97 7.01 2orsA1 HIS 249 HE1 0.00 0.01 -0.06 -0.04 7.75 7.66 2orsA1 ASP 250 H 0.04 0.20 -0.38 -0.55 8.40 7.71 2orsA1 ASP 250 HA 0.14 0.00 0.20 -0.75 4.63 4.22 2orsA1 ASP 250 HB2 0.04 0.04 -0.09 -0.04 2.71 2.65 2orsA1 ASP 250 HB3 0.07 0.16 -0.23 -0.04 2.70 2.66 2orsA1 PHE 251 H 0.41 0.20 0.13 -0.55 8.34 8.52 2orsA1 PHE 251 HA -0.01 0.18 0.78 -0.75 4.62 4.82 2orsA1 PHE 251 HB2 0.05 0.07 0.12 -0.04 3.15 3.35 2orsA1 PHE 251 HB3 -0.13 0.01 0.00 -0.04 3.06 2.90 2orsA1 PHE 251 HD2 -0.08 0.03 -0.00 -0.04 7.28 7.19 2orsA1 PHE 251 HE2 0.04 -0.04 -0.16 -0.04 7.38 7.18 2orsA1 PHE 251 HZ 0.06 0.10 -0.02 -0.04 7.32 7.41 2orsA1 ARG 252 H 0.06 0.52 0.19 -0.55 8.46 8.67 2orsA1 ARG 252 HA 0.11 0.26 0.65 -0.75 4.34 4.60 2orsA1 ARG 252 HB2 0.31 -0.10 -0.12 -0.04 1.90 1.96 2orsA1 ARG 252 HB3 0.13 0.11 -0.10 -0.04 1.80 1.90 2orsA1 ARG 252 HG2 0.09 -0.14 -1.03 -0.04 1.67 0.55 2orsA1 ARG 252 HG3 0.06 -0.03 -0.25 -0.04 1.67 1.41 2orsA1 ARG 252 HD2 0.06 0.25 -0.01 -0.04 3.22 3.48 2orsA1 ARG 252 HD3 0.02 -0.10 -0.11 -0.04 3.22 2.98 2orsA1 LEU 253 H 0.09 0.32 0.19 -0.55 8.37 8.43 2orsA1 LEU 253 HA 0.14 0.08 0.97 -0.75 4.35 4.79 2orsA1 LEU 253 HB2 0.04 0.33 0.20 -0.04 1.64 2.18 2orsA1 LEU 253 HB3 0.05 -0.09 -0.00 -0.04 1.64 1.55 2orsA1 LEU 253 HG -0.01 -0.06 -0.00 -0.04 1.64 1.52 2orsA1 LEU 253 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 2orsA1 LEU 253 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.83 2orsA1 TRP 254 H 0.43 0.58 0.27 -0.55 7.97 8.71 2orsA1 TRP 254 HA 0.16 0.12 0.47 -0.75 4.62 4.61 2orsA1 TRP 254 HB2 0.26 0.04 0.11 -0.04 3.23 3.60 2orsA1 TRP 254 HB3 0.53 -0.07 0.01 -0.04 3.23 3.66 2orsA1 TRP 254 HD1 0.01 -0.06 -0.44 -0.04 7.22 6.70 2orsA1 TRP 254 HE1 -0.16 0.04 -0.15 -0.04 10.20 9.88 2orsA1 TRP 254 HE3 0.32 -0.02 -0.08 -0.04 7.59 7.77 2orsA1 TRP 254 HZ2 -0.82 0.07 -0.14 -0.04 7.44 6.51 2orsA1 TRP 254 HZ3 0.39 0.02 -0.06 -0.04 7.13 7.44 2orsA1 TRP 254 HH2 -0.46 0.05 -0.10 -0.04 7.19 6.64 2orsA1 ASN 255 H 0.19 -0.02 -0.05 -0.55 8.53 8.10 2orsA1 ASN 255 HA -0.70 0.00 0.48 -0.75 4.76 3.78 2orsA1 ASN 255 HB2 -0.09 -0.03 -0.18 -0.04 2.88 2.54 2orsA1 ASN 255 HB3 -0.26 0.15 0.04 -0.04 2.79 2.69 2orsA1 ASN 255 HD21 0.08 0.47 0.16 -0.04 7.03 7.69 2orsA1 ASN 255 HD22 -0.15 0.01 -0.01 -0.04 7.74 7.55 2orsA1 SER 256 H -0.31 0.06 0.16 -0.55 8.46 7.82 2orsA1 SER 256 HA -0.07 0.21 0.81 -0.75 4.49 4.68 2orsA1 SER 256 HB2 -0.03 -0.01 0.08 -0.04 3.95 3.95 2orsA1 SER 256 HB3 -0.03 0.04 0.11 -0.04 3.93 4.00 2orsA1 GLN 257 H -0.19 0.11 0.06 -0.55 8.47 7.90 2orsA1 GLN 257 HA -0.18 0.25 0.87 -0.75 4.36 4.55 2orsA1 GLN 257 HB2 -0.15 -0.01 -0.07 -0.04 2.15 1.87 2orsA1 GLN 257 HB3 -0.13 0.00 0.14 -0.04 2.02 1.99 2orsA1 GLN 257 HG2 -0.07 0.05 -0.06 -0.04 2.40 2.28 2orsA1 GLN 257 HG3 -0.05 -0.12 -0.32 -0.04 2.39 1.86 2orsA1 GLN 257 HE21 0.22 -0.02 -0.01 -0.04 6.97 7.12 2orsA1 GLN 257 HE22 0.07 -0.02 -0.06 -0.04 7.69 7.64 2orsA1 LEU 258 H -0.20 0.38 0.10 -0.55 8.37 8.10 2orsA1 LEU 258 HA -0.15 0.04 0.37 -0.75 4.35 3.85 2orsA1 LEU 258 HB2 -0.19 -0.02 0.07 -0.04 1.64 1.46 2orsA1 LEU 258 HB3 -0.17 0.01 -0.06 -0.04 1.64 1.39 2orsA1 LEU 258 HG -0.25 0.02 -0.16 -0.04 1.64 1.22 2orsA1 LEU 258 HD13 -0.37 0.01 -0.13 -0.04 0.93 0.40 2orsA1 LEU 258 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.62 2orsA1 ILE 259 H -0.27 0.12 -0.03 -0.55 8.25 7.52 2orsA1 ILE 259 HA -0.36 0.22 0.86 -0.75 4.18 4.14 2orsA1 ILE 259 HB -0.62 0.08 0.12 -0.04 1.89 1.43 2orsA1 ILE 259 HG12 -0.19 -0.07 -0.09 -0.04 1.49 1.09 2orsA1 ILE 259 HG13 -0.14 -0.00 -0.01 -0.04 1.21 1.01 2orsA1 ILE 259 HG23 -0.73 -0.02 -0.13 -0.04 0.93 0.01 2orsA1 ILE 259 HD13 -0.15 0.06 -0.20 -0.04 0.88 0.54 2orsA1 ARG 260 H -0.44 0.35 0.13 -0.55 8.46 7.95 2orsA1 ARG 260 HA -0.75 0.05 0.42 -0.75 4.34 3.31 2orsA1 ARG 260 HB2 -0.25 0.06 -0.29 -0.04 1.90 1.38 2orsA1 ARG 260 HB3 -0.21 0.00 -0.09 -0.04 1.80 1.46 2orsA1 ARG 260 HG2 -0.03 0.11 -0.03 -0.04 1.67 1.68 2orsA1 ARG 260 HG3 -0.00 -0.06 0.14 -0.04 1.67 1.71 2orsA1 ARG 260 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 2orsA1 ARG 260 HD3 -0.07 -0.06 -0.03 -0.04 3.22 3.03 2orsA1 TYR 261 H -0.17 0.10 0.11 -0.55 8.29 7.78 2orsA1 TYR 261 HA -0.04 0.28 0.66 -0.75 4.56 4.70 2orsA1 TYR 261 HB2 0.02 -0.06 0.07 -0.04 3.06 3.05 2orsA1 TYR 261 HB3 0.05 0.05 -0.04 -0.04 2.98 2.99 2orsA1 TYR 261 HD2 -0.13 0.02 -0.36 -0.04 7.15 6.63 2orsA1 TYR 261 HE2 -0.28 0.05 -0.07 -0.04 6.85 6.51 2orsA1 ALA 262 H 0.16 0.72 0.29 -0.55 8.40 9.02 2orsA1 ALA 262 HA -0.06 0.04 0.50 -0.75 4.34 4.06 2orsA1 ALA 262 HB3 -0.03 -0.00 -0.01 -0.04 1.41 1.33 2orsA1 GLY 263 H -0.21 0.17 0.08 -0.55 8.43 7.93 2orsA1 GLY 263 HA2 -0.09 0.14 0.86 -0.51 4.01 4.41 2orsA1 GLY 263 HA3 -0.05 0.37 0.27 -0.51 4.01 4.09 2orsA1 TYR 264 H 0.12 0.84 0.15 -0.55 8.29 8.85 2orsA1 TYR 264 HA 0.08 0.16 0.76 -0.75 4.56 4.80 2orsA1 TYR 264 HB2 0.13 0.11 0.10 -0.04 3.06 3.36 2orsA1 TYR 264 HB3 0.17 -0.04 0.06 -0.04 2.98 3.13 2orsA1 TYR 264 HD2 0.06 0.19 -0.06 -0.04 7.15 7.29 2orsA1 TYR 264 HE2 -0.07 -0.03 -0.14 -0.04 6.85 6.57 2orsA1 ARG 272 HA 0.05 -0.13 0.30 -0.75 4.34 3.80 2orsA1 ARG 272 HB2 0.08 -0.03 -0.19 -0.04 1.90 1.72 2orsA1 ARG 272 HB3 0.23 -0.04 -0.15 -0.04 1.80 1.80 2orsA1 ARG 272 HG2 0.07 0.07 -0.11 -0.04 1.67 1.66 2orsA1 ARG 272 HG3 0.12 0.07 -0.51 -0.04 1.67 1.32 2orsA1 ARG 272 HD2 0.01 -0.09 -0.06 -0.04 3.22 3.05 2orsA1 ARG 272 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.15 2orsA1 GLY 273 H -0.02 0.06 0.20 -0.55 8.43 8.12 2orsA1 GLY 273 HA2 -0.07 0.00 0.48 -0.51 4.01 3.91 2orsA1 GLY 273 HA3 0.07 0.28 1.02 -0.51 4.01 4.87 2orsA1 ASP 274 H 0.07 0.58 0.03 -0.55 8.40 8.53 2orsA1 ASP 274 HA 0.16 0.09 0.68 -0.75 4.63 4.81 2orsA1 ASP 274 HB2 0.27 0.02 0.03 -0.04 2.71 2.99 2orsA1 ASP 274 HB3 0.13 0.14 -0.09 -0.04 2.70 2.84 2orsA1 ALA 275 H 0.10 0.20 0.16 -0.55 8.40 8.32 2orsA1 ALA 275 HA 0.06 0.15 0.18 -0.75 4.34 3.97 2orsA1 ALA 275 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 2orsA1 ALA 276 H 0.10 0.07 -0.31 -0.55 8.40 7.72 2orsA1 ALA 276 HA 0.07 0.18 0.51 -0.75 4.34 4.34 2orsA1 ALA 276 HB3 0.09 0.02 0.07 -0.04 1.41 1.55 2orsA1 THR 277 H 0.05 0.37 -0.43 -0.55 8.28 7.72 2orsA1 THR 277 HA 0.06 0.20 0.97 -0.75 4.39 4.87 2orsA1 THR 277 HB 0.06 -0.10 0.19 -0.04 4.32 4.42 2orsA1 THR 277 HG23 0.02 0.00 -0.14 -0.04 1.22 1.06 2orsA1 LEU 278 H 0.03 0.30 -0.12 -0.55 8.37 8.04 2orsA1 LEU 278 HA -0.02 0.37 0.43 -0.75 4.35 4.37 2orsA1 LEU 278 HB2 0.03 -0.04 0.09 -0.04 1.64 1.68 2orsA1 LEU 278 HB3 0.03 0.01 0.01 -0.04 1.64 1.64 2orsA1 LEU 278 HG 0.04 0.18 0.06 -0.04 1.64 1.88 2orsA1 LEU 278 HD13 0.04 -0.01 0.01 -0.04 0.93 0.94 2orsA1 LEU 278 HD23 0.04 0.07 -0.31 -0.04 0.89 0.65 2orsA1 GLU 279 H 0.02 0.11 -0.25 -0.55 8.60 7.94 2orsA1 GLU 279 HA -0.05 0.11 0.38 -0.75 4.29 3.98 2orsA1 GLU 279 HB2 0.04 0.02 0.06 -0.04 2.09 2.18 2orsA1 GLU 279 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 2orsA1 GLU 279 HG2 -0.26 0.01 -0.18 -0.04 2.34 1.86 2orsA1 GLU 279 HG3 -0.03 0.02 0.01 -0.04 2.34 2.30 2orsA1 PHE 280 H 0.04 0.09 -0.16 -0.55 8.34 7.76 2orsA1 PHE 280 HA -0.48 0.08 0.38 -0.75 4.62 3.85 2orsA1 PHE 280 HB2 -0.21 -0.00 0.10 -0.04 3.15 3.00 2orsA1 PHE 280 HB3 -0.14 0.05 0.11 -0.04 3.06 3.03 2orsA1 PHE 280 HD2 -0.31 0.01 -0.10 -0.04 7.28 6.84 2orsA1 PHE 280 HE2 0.03 0.07 -0.17 -0.04 7.38 7.26 2orsA1 PHE 280 HZ -0.01 -0.04 -0.08 -0.04 7.32 7.15 2orsA1 THR 281 H -0.03 0.68 -0.09 -0.55 8.28 8.29 2orsA1 THR 281 HA -0.21 0.01 0.45 -0.75 4.39 3.88 2orsA1 THR 281 HB -0.09 0.20 0.21 -0.04 4.32 4.59 2orsA1 THR 281 HG23 -0.09 -0.00 -0.12 -0.04 1.22 0.96 2orsA1 GLN 282 H -0.07 0.55 -0.10 -0.55 8.47 8.30 2orsA1 GLN 282 HA 0.02 0.02 0.43 -0.75 4.36 4.07 2orsA1 GLN 282 HB2 -0.01 0.07 0.18 -0.04 2.15 2.36 2orsA1 GLN 282 HB3 -0.07 0.11 0.17 -0.04 2.02 2.19 2orsA1 GLN 282 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.34 2orsA1 GLN 282 HG3 -0.04 -0.01 -0.12 -0.04 2.39 2.17 2orsA1 GLN 282 HE21 0.02 0.02 0.03 -0.04 6.97 6.99 2orsA1 GLN 282 HE22 -0.01 -0.03 0.04 -0.04 7.69 7.64 2orsA1 LEU 283 H -0.24 0.42 -0.27 -0.55 8.37 7.73 2orsA1 LEU 283 HA -0.15 0.01 0.42 -0.75 4.35 3.88 2orsA1 LEU 283 HB2 -0.40 -0.00 0.09 -0.04 1.64 1.29 2orsA1 LEU 283 HB3 -0.57 0.14 0.19 -0.04 1.64 1.36 2orsA1 LEU 283 HG -0.27 0.01 -0.33 -0.04 1.64 1.01 2orsA1 LEU 283 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.97 2orsA1 LEU 283 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.68 2orsA1 CYS 284 H -0.43 0.58 -0.09 -0.55 8.50 8.01 2orsA1 CYS 284 HA -0.25 0.00 0.39 -0.75 4.58 3.97 2orsA1 CYS 284 HB2 -0.26 0.15 0.14 -0.04 2.97 2.96 2orsA1 CYS 284 HB3 -0.40 -0.08 -0.03 -0.04 2.97 2.42 2orsA1 ILE 285 H 0.08 0.54 -0.20 -0.55 8.25 8.11 2orsA1 ILE 285 HA 0.16 0.23 0.54 -0.75 4.18 4.35 2orsA1 ILE 285 HB 0.05 0.18 0.25 -0.04 1.89 2.33 2orsA1 ILE 285 HG12 0.11 0.07 0.06 -0.04 1.49 1.70 2orsA1 ILE 285 HG13 0.32 0.11 0.05 -0.04 1.21 1.65 2orsA1 ILE 285 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 2orsA1 ILE 285 HD13 0.15 -0.04 -0.02 -0.04 0.88 0.93 2orsA1 ASP 286 H -0.04 0.66 0.02 -0.55 8.40 8.49 2orsA1 ASP 286 HA -0.05 -0.02 0.41 -0.75 4.63 4.21 2orsA1 ASP 286 HB2 -0.09 0.14 0.15 -0.04 2.71 2.87 2orsA1 ASP 286 HB3 -0.12 -0.06 0.06 -0.04 2.70 2.54 2orsA1 LEU 287 H -0.05 0.32 -0.64 -0.55 8.37 7.46 2orsA1 LEU 287 HA -0.08 0.08 0.63 -0.75 4.35 4.23 2orsA1 LEU 287 HB2 -0.07 0.07 0.08 -0.04 1.64 1.68 2orsA1 LEU 287 HB3 -0.06 -0.10 0.10 -0.04 1.64 1.54 2orsA1 LEU 287 HG -0.04 0.15 -0.06 -0.04 1.64 1.65 2orsA1 LEU 287 HD13 -0.08 -0.04 -0.15 -0.04 0.93 0.63 2orsA1 LEU 287 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 2orsA1 GLY 288 H 0.00 0.62 -0.29 -0.55 8.43 8.21 2orsA1 GLY 288 HA2 -0.02 0.01 0.24 -0.51 4.01 3.72 2orsA1 GLY 288 HA3 -0.02 0.06 0.55 -0.51 4.01 4.08 2orsA1 TRP 289 H 0.18 0.54 0.06 -0.55 7.97 8.20 2orsA1 TRP 289 HA -0.08 0.02 0.64 -0.75 4.62 4.46 2orsA1 TRP 289 HB2 -0.10 -0.01 -0.07 -0.04 3.23 3.00 2orsA1 TRP 289 HB3 -0.10 -0.03 -0.39 -0.04 3.23 2.67 2orsA1 TRP 289 HD1 -0.05 -0.03 -0.04 -0.04 7.22 7.05 2orsA1 TRP 289 HE1 -0.01 -0.02 -0.04 -0.04 10.20 10.08 2orsA1 TRP 289 HE3 -0.08 0.00 -0.25 -0.04 7.59 7.22 2orsA1 TRP 289 HZ2 0.02 0.00 -0.12 -0.04 7.44 7.31 2orsA1 TRP 289 HZ3 -0.04 -0.00 -0.09 -0.04 7.13 6.96 2orsA1 TRP 289 HH2 0.04 -0.07 -0.11 -0.04 7.19 7.01 2orsA1 LYS 290 H -0.46 0.10 0.11 -0.55 8.42 7.61 2orsA1 LYS 290 HA -0.35 0.18 0.56 -0.75 4.32 3.95 2orsA1 LYS 290 HB2 -0.36 -0.07 0.14 -0.04 1.87 1.55 2orsA1 LYS 290 HB3 -0.31 0.01 -0.08 -0.04 1.79 1.37 2orsA1 LYS 290 HG2 -0.16 0.05 -0.03 -0.04 1.46 1.28 2orsA1 LYS 290 HG3 -0.15 0.06 0.01 -0.04 1.46 1.34 2orsA1 LYS 290 HD2 -0.11 -0.04 0.01 -0.04 1.69 1.51 2orsA1 LYS 290 HD3 -0.13 -0.01 -0.03 -0.04 1.68 1.46 2orsA1 LYS 290 HE2 -0.08 0.02 -0.02 -0.04 2.99 2.87 2orsA1 LYS 290 HE3 -0.08 0.02 -0.00 -0.04 2.99 2.89 2orsA1 PRO 291 HA -1.18 -0.03 0.52 -0.51 4.44 3.24 2orsA1 PRO 291 HB2 -0.69 0.14 0.04 -0.04 2.28 1.73 2orsA1 PRO 291 HB3 -0.12 -0.01 0.05 -0.04 2.02 1.89 2orsA1 PRO 291 HG2 -0.18 -0.02 0.15 -0.04 2.03 1.94 2orsA1 PRO 291 HG3 -0.07 0.02 0.10 -0.04 2.03 2.03 2orsA1 PRO 291 HD2 -0.25 0.02 0.23 -0.04 3.68 3.64 2orsA1 PRO 291 HD3 -0.26 0.46 0.33 -0.04 3.65 4.15 2orsA1 ARG 292 H -0.48 0.10 0.15 -0.55 8.46 7.67 2orsA1 ARG 292 HA -0.24 0.13 0.62 -0.75 4.34 4.09 2orsA1 ARG 292 HB2 -0.04 -0.03 0.05 -0.04 1.90 1.84 2orsA1 ARG 292 HB3 -0.07 -0.17 0.16 -0.04 1.80 1.68 2orsA1 ARG 292 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.63 2orsA1 ARG 292 HG3 -0.11 0.05 0.03 -0.04 1.67 1.59 2orsA1 ARG 292 HD2 -0.35 0.16 0.01 -0.04 3.22 3.00 2orsA1 ARG 292 HD3 -0.05 -0.05 0.07 -0.04 3.22 3.15 2orsA1 TYR 293 H -0.07 0.05 0.04 -0.55 8.29 7.75 2orsA1 TYR 293 HA -0.75 0.24 0.56 -0.75 4.56 3.86 2orsA1 TYR 293 HB2 -0.20 -0.06 -0.02 -0.04 3.06 2.75 2orsA1 TYR 293 HB3 -0.26 0.01 0.14 -0.04 2.98 2.84 2orsA1 TYR 293 HD2 -0.40 -0.07 -0.13 -0.04 7.15 6.51 2orsA1 TYR 293 HE2 -0.17 -0.03 -0.03 -0.04 6.85 6.58 2orsA1 GLY 294 H 0.01 -0.03 -0.00 -0.55 8.43 7.87 2orsA1 GLY 294 HA2 0.02 0.22 0.71 -0.51 4.01 4.44 2orsA1 GLY 294 HA3 0.05 -0.03 0.30 -0.51 4.01 3.82 2orsA1 ARG 295 H -0.11 0.18 0.09 -0.55 8.46 8.06 2orsA1 ARG 295 HA -0.07 0.29 0.83 -0.75 4.34 4.64 2orsA1 ARG 295 HB2 -0.40 0.02 0.25 -0.04 1.90 1.73 2orsA1 ARG 295 HB3 -0.15 0.03 0.08 -0.04 1.80 1.71 2orsA1 ARG 295 HG2 -0.31 -0.08 0.08 -0.04 1.67 1.32 2orsA1 ARG 295 HG3 -1.22 0.05 -0.04 -0.04 1.67 0.43 2orsA1 ARG 295 HD2 -0.16 0.00 0.07 -0.04 3.22 3.09 2orsA1 ARG 295 HD3 -0.09 0.00 0.04 -0.04 3.22 3.13 2orsA1 PHE 296 H -0.04 0.01 -0.21 -0.55 8.34 7.55 2orsA1 PHE 296 HA -0.81 0.21 0.62 -0.75 4.62 3.89 2orsA1 PHE 296 HB2 -0.15 -0.02 0.06 -0.04 3.15 3.00 2orsA1 PHE 296 HB3 -0.52 0.02 0.09 -0.04 3.06 2.60 2orsA1 PHE 296 HD2 -0.60 -0.04 -0.01 -0.04 7.28 6.59 2orsA1 PHE 296 HE2 0.09 0.16 0.09 -0.04 7.38 7.68 2orsA1 PHE 296 HZ 0.06 0.01 0.16 -0.04 7.32 7.52 2orsA1 ASP 297 H 0.14 0.22 -0.20 -0.55 8.40 8.02 2orsA1 ASP 297 HA 0.23 0.15 0.74 -0.75 4.63 4.99 2orsA1 ASP 297 HB2 0.33 -0.00 0.03 -0.04 2.71 3.03 2orsA1 ASP 297 HB3 0.37 0.12 -0.08 -0.04 2.70 3.08 2orsA1 VAL 298 H 0.22 0.17 0.12 -0.55 8.24 8.20 2orsA1 VAL 298 HA 0.05 0.10 0.53 -0.75 4.13 4.06 2orsA1 VAL 298 HB 0.09 -0.02 0.14 -0.04 2.12 2.28 2orsA1 VAL 298 HG13 -0.10 0.05 -0.07 -0.04 0.97 0.81 2orsA1 VAL 298 HG23 0.07 -0.00 -0.06 -0.04 0.95 0.92 2orsA1 LEU 299 H -0.09 0.55 0.34 -0.55 8.37 8.62 2orsA1 LEU 299 HA -0.47 0.01 0.35 -0.75 4.35 3.49 2orsA1 LEU 299 HB2 -0.12 -0.00 0.05 -0.04 1.64 1.52 2orsA1 LEU 299 HB3 -0.11 0.09 0.02 -0.04 1.64 1.60 2orsA1 LEU 299 HG -0.08 -0.02 -0.24 -0.04 1.64 1.26 2orsA1 LEU 299 HD13 0.05 -0.02 -0.19 -0.04 0.93 0.72 2orsA1 LEU 299 HD23 -0.37 -0.02 -0.04 -0.04 0.89 0.42 2orsA1 PRO 300 HA -0.07 0.04 0.65 -0.51 4.44 4.55 2orsA1 PRO 300 HB2 -0.17 0.03 -0.19 -0.04 2.28 1.91 2orsA1 PRO 300 HB3 -0.22 -0.03 -0.09 -0.04 2.02 1.63 2orsA1 PRO 300 HG2 -0.56 0.01 -0.10 -0.04 2.03 1.34 2orsA1 PRO 300 HG3 -1.35 0.03 -0.05 -0.04 2.03 0.62 2orsA1 PRO 300 HD2 -0.99 0.04 0.16 -0.04 3.68 2.85 2orsA1 PRO 300 HD3 -1.87 0.14 0.11 -0.04 3.65 1.99 2orsA1 LEU 301 H 0.08 0.64 0.30 -0.55 8.37 8.84 2orsA1 LEU 301 HA 0.06 0.09 0.74 -0.75 4.35 4.48 2orsA1 LEU 301 HB2 0.24 0.00 0.16 -0.04 1.64 2.00 2orsA1 LEU 301 HB3 0.11 -0.05 -0.02 -0.04 1.64 1.64 2orsA1 LEU 301 HG 0.07 0.04 0.03 -0.04 1.64 1.73 2orsA1 LEU 301 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.96 2orsA1 LEU 301 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 2orsA1 VAL 302 H 0.15 0.12 0.12 -0.55 8.24 8.07 2orsA1 VAL 302 HA -0.04 0.33 0.90 -0.75 4.13 4.57 2orsA1 VAL 302 HB 0.33 -0.14 0.13 -0.04 2.12 2.40 2orsA1 VAL 302 HG13 -0.36 0.01 -0.21 -0.04 0.97 0.37 2orsA1 VAL 302 HG23 -0.11 0.04 -0.23 -0.04 0.95 0.62 2orsA1 LEU 303 H -0.01 0.66 0.23 -0.55 8.37 8.70 2orsA1 LEU 303 HA -0.03 0.21 0.83 -0.75 4.35 4.60 2orsA1 LEU 303 HB2 0.12 -0.02 0.08 -0.04 1.64 1.77 2orsA1 LEU 303 HB3 -0.05 0.01 -0.08 -0.04 1.64 1.48 2orsA1 LEU 303 HG 0.12 -0.04 -0.33 -0.04 1.64 1.36 2orsA1 LEU 303 HD13 -0.16 -0.01 -0.14 -0.04 0.93 0.58 2orsA1 LEU 303 HD23 -0.01 0.03 -0.16 -0.04 0.89 0.71 2orsA1 GLN 304 H -0.06 0.77 0.38 -0.55 8.47 9.02 2orsA1 GLN 304 HA -0.22 0.16 0.78 -0.75 4.36 4.32 2orsA1 GLN 304 HB2 -0.20 -0.01 -0.08 -0.04 2.15 1.82 2orsA1 GLN 304 HB3 0.12 0.01 0.15 -0.04 2.02 2.26 2orsA1 GLN 304 HG2 -0.10 -0.07 -0.39 -0.04 2.40 1.79 2orsA1 GLN 304 HG3 -0.13 0.46 -0.19 -0.04 2.39 2.49 2orsA1 GLN 304 HE21 0.09 -0.04 -0.18 -0.04 6.97 6.80 2orsA1 GLN 304 HE22 0.00 0.04 -0.18 -0.04 7.69 7.51 2orsA1 ALA 305 H -0.22 0.30 0.10 -0.55 8.40 8.03 2orsA1 ALA 305 HA -1.00 0.16 0.90 -0.75 4.34 3.64 2orsA1 ALA 305 HB3 -0.20 0.02 -0.19 -0.04 1.41 1.00 2orsA1 ASP 306 H -1.87 0.19 -0.03 -0.55 8.40 6.15 2orsA1 ASP 306 HA -0.19 0.24 0.29 -0.75 4.63 4.22 2orsA1 ASP 306 HB2 -0.14 0.05 -0.08 -0.04 2.71 2.49 2orsA1 ASP 306 HB3 -0.12 0.06 -0.06 -0.04 2.70 2.54 2orsA1 GLY 307 H -0.25 0.30 -0.74 -0.55 8.43 7.20 2orsA1 GLY 307 HA2 -0.05 0.00 0.09 -0.51 4.01 3.54 2orsA1 GLY 307 HA3 -0.13 0.21 0.41 -0.51 4.01 3.99 2orsA1 GLN 308 H -0.15 0.42 -0.32 -0.55 8.47 7.88 2orsA1 GLN 308 HA -0.04 0.05 0.44 -0.75 4.36 4.06 2orsA1 GLN 308 HB2 -0.10 -0.02 0.06 -0.04 2.15 2.05 2orsA1 GLN 308 HB3 -0.05 -0.10 0.16 -0.04 2.02 1.98 2orsA1 GLN 308 HG2 -0.11 0.27 0.06 -0.04 2.40 2.57 2orsA1 GLN 308 HG3 -0.06 -0.13 0.05 -0.04 2.39 2.22 2orsA1 GLN 308 HE21 -0.03 -0.05 0.02 -0.04 6.97 6.87 2orsA1 GLN 308 HE22 -0.03 0.01 0.03 -0.04 7.69 7.66 2orsA1 ASP 309 H -0.01 0.01 0.16 -0.55 8.40 8.01 2orsA1 ASP 309 HA -0.39 0.11 0.49 -0.75 4.63 4.09 2orsA1 ASP 309 HB2 0.03 -0.05 0.11 -0.04 2.71 2.75 2orsA1 ASP 309 HB3 0.09 0.13 0.07 -0.04 2.70 2.95 2orsA1 PRO 310 HA -0.40 0.20 0.34 -0.51 4.44 4.06 2orsA1 PRO 310 HB2 -0.77 -0.03 -0.24 -0.04 2.28 1.20 2orsA1 PRO 310 HB3 -1.51 0.00 -0.22 -0.04 2.02 0.26 2orsA1 PRO 310 HG2 -0.58 0.03 -0.05 -0.04 2.03 1.39 2orsA1 PRO 310 HG3 -2.47 0.02 -0.06 -0.04 2.03 -0.53 2orsA1 PRO 310 HD2 -0.83 0.04 0.16 -0.04 3.68 3.02 2orsA1 PRO 310 HD3 -1.23 0.18 0.11 -0.04 3.65 2.66 2orsA1 GLU 311 H -0.14 0.48 0.31 -0.55 8.60 8.70 2orsA1 GLU 311 HA -0.19 0.22 0.85 -0.75 4.29 4.42 2orsA1 GLU 311 HB2 0.08 -0.08 0.08 -0.04 2.09 2.14 2orsA1 GLU 311 HB3 -0.39 0.02 0.05 -0.04 1.99 1.63 2orsA1 GLU 311 HG2 -0.11 0.05 0.01 -0.04 2.34 2.25 2orsA1 GLU 311 HG3 -0.08 0.14 -0.29 -0.04 2.34 2.06 2orsA1 VAL 312 H -0.32 0.19 0.14 -0.55 8.24 7.71 2orsA1 VAL 312 HA -0.13 0.28 0.83 -0.75 4.13 4.35 2orsA1 VAL 312 HB -0.15 0.01 0.07 -0.04 2.12 2.00 2orsA1 VAL 312 HG13 -0.09 -0.02 -0.20 -0.04 0.97 0.62 2orsA1 VAL 312 HG23 -0.13 0.02 -0.12 -0.04 0.95 0.67 2orsA1 PHE 313 H 0.07 0.74 0.29 -0.55 8.34 8.88 2orsA1 PHE 313 HA -0.18 0.14 0.97 -0.75 4.62 4.79 2orsA1 PHE 313 HB2 -0.01 -0.05 0.11 -0.04 3.15 3.16 2orsA1 PHE 313 HB3 -0.57 0.08 -0.04 -0.04 3.06 2.49 2orsA1 PHE 313 HD2 -0.47 0.08 -0.11 -0.04 7.28 6.74 2orsA1 PHE 313 HE2 -0.16 -0.03 -0.10 -0.04 7.38 7.05 2orsA1 PHE 313 HZ -0.08 -0.15 -0.24 -0.04 7.32 6.81 2orsA1 GLU 314 H 0.02 0.14 0.10 -0.55 8.60 8.32 2orsA1 GLU 314 HA 0.11 0.05 0.57 -0.75 4.29 4.26 2orsA1 GLU 314 HB2 0.10 -0.02 0.12 -0.04 2.09 2.26 2orsA1 GLU 314 HB3 0.10 -0.02 -0.03 -0.04 1.99 2.00 2orsA1 GLU 314 HG2 0.13 -0.03 -0.02 -0.04 2.34 2.37 2orsA1 GLU 314 HG3 0.14 0.14 -0.00 -0.04 2.34 2.58 2orsA1 ILE 315 H 0.11 0.18 0.17 -0.55 8.25 8.16 2orsA1 ILE 315 HA 0.23 0.13 0.68 -0.75 4.18 4.47 2orsA1 ILE 315 HB 0.04 -0.01 0.06 -0.04 1.89 1.93 2orsA1 ILE 315 HG12 0.07 -0.02 -0.01 -0.04 1.49 1.49 2orsA1 ILE 315 HG13 0.06 -0.05 0.10 -0.04 1.21 1.28 2orsA1 ILE 315 HG23 0.00 0.02 -0.19 -0.04 0.93 0.72 2orsA1 ILE 315 HD13 -0.06 0.02 -0.02 -0.04 0.88 0.77 2orsA1 PRO 316 HA 0.09 0.12 0.50 -0.51 4.44 4.63 2orsA1 PRO 316 HB2 0.04 -0.06 0.07 -0.04 2.28 2.30 2orsA1 PRO 316 HB3 0.07 0.03 0.07 -0.04 2.02 2.15 2orsA1 PRO 316 HG2 0.09 0.02 0.07 -0.04 2.03 2.17 2orsA1 PRO 316 HG3 0.21 0.06 0.06 -0.04 2.03 2.32 2orsA1 PRO 316 HD2 0.06 0.06 0.18 -0.04 3.68 3.94 2orsA1 PRO 316 HD3 0.39 0.31 0.24 -0.04 3.65 4.56 2orsA1 PRO 317 HA 0.05 0.11 0.26 -0.51 4.44 4.35 2orsA1 PRO 317 HB2 0.04 0.01 0.04 -0.04 2.28 2.32 2orsA1 PRO 317 HB3 0.05 0.04 0.11 -0.04 2.02 2.17 2orsA1 PRO 317 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 2orsA1 PRO 317 HG3 0.07 0.10 0.12 -0.04 2.03 2.28 2orsA1 PRO 317 HD2 0.05 0.05 0.19 -0.04 3.68 3.93 2orsA1 PRO 317 HD3 0.07 0.19 0.27 -0.04 3.65 4.14 2orsA1 ASP 318 H 0.03 0.08 -0.29 -0.55 8.40 7.67 2orsA1 ASP 318 HA 0.02 0.13 0.38 -0.75 4.63 4.41 2orsA1 ASP 318 HB2 0.01 0.04 0.03 -0.04 2.71 2.75 2orsA1 ASP 318 HB3 0.02 -0.01 0.04 -0.04 2.70 2.71 2orsA1 LEU 319 H 0.02 0.52 -0.42 -0.55 8.37 7.94 2orsA1 LEU 319 HA -0.00 0.10 0.58 -0.75 4.35 4.27 2orsA1 LEU 319 HB2 -0.01 0.23 0.02 -0.04 1.64 1.85 2orsA1 LEU 319 HB3 -0.03 -0.05 -0.01 -0.04 1.64 1.52 2orsA1 LEU 319 HG -0.01 -0.09 -0.05 -0.04 1.64 1.45 2orsA1 LEU 319 HD13 -0.08 -0.01 0.04 -0.04 0.93 0.84 2orsA1 LEU 319 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 2orsA1 VAL 320 H 0.01 0.41 -0.37 -0.55 8.24 7.74 2orsA1 VAL 320 HA -0.01 0.09 0.72 -0.75 4.13 4.18 2orsA1 VAL 320 HB 0.02 0.11 0.14 -0.04 2.12 2.35 2orsA1 VAL 320 HG13 -0.01 -0.03 -0.23 -0.04 0.97 0.66 2orsA1 VAL 320 HG23 -0.03 -0.00 -0.15 -0.04 0.95 0.73 2orsA1 LEU 321 H 0.02 0.18 0.10 -0.55 8.37 8.14 2orsA1 LEU 321 HA 0.01 0.14 0.65 -0.75 4.35 4.39 2orsA1 LEU 321 HB2 0.01 0.04 -0.01 -0.04 1.64 1.64 2orsA1 LEU 321 HB3 0.04 -0.09 0.11 -0.04 1.64 1.66 2orsA1 LEU 321 HG -0.02 -0.03 -0.32 -0.04 1.64 1.23 2orsA1 LEU 321 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 2orsA1 LEU 321 HD23 0.00 0.01 -0.18 -0.04 0.89 0.68 2orsA1 GLU 322 H -0.01 0.24 0.18 -0.55 8.60 8.47 2orsA1 GLU 322 HA 0.02 0.17 1.00 -0.75 4.29 4.73 2orsA1 GLU 322 HB2 -0.01 -0.00 -0.04 -0.04 2.09 2.00 2orsA1 GLU 322 HB3 0.00 -0.03 -0.16 -0.04 1.99 1.76 2orsA1 GLU 322 HG2 0.10 -0.05 -0.36 -0.04 2.34 1.99 2orsA1 GLU 322 HG3 0.05 0.12 -0.42 -0.04 2.34 2.05 2orsA1 VAL 323 H -0.08 0.76 0.27 -0.55 8.24 8.64 2orsA1 VAL 323 HA -0.19 0.20 0.89 -0.75 4.13 4.28 2orsA1 VAL 323 HB -0.50 -0.06 0.02 -0.04 2.12 1.54 2orsA1 VAL 323 HG13 -0.41 0.01 -0.35 -0.04 0.97 0.17 2orsA1 VAL 323 HG23 -0.93 0.02 -0.16 -0.04 0.95 -0.16 2orsA1 THR 324 H -0.09 0.24 0.10 -0.55 8.28 7.98 2orsA1 THR 324 HA -0.05 0.10 0.86 -0.75 4.39 4.55 2orsA1 THR 324 HB -0.03 -0.01 -0.00 -0.04 4.32 4.24 2orsA1 THR 324 HG23 -0.06 0.00 -0.09 -0.04 1.22 1.04 2orsA1 MET 325 H 0.01 0.48 0.16 -0.55 8.47 8.57 2orsA1 MET 325 HA 0.04 0.13 0.31 -0.75 4.52 4.25 2orsA1 MET 325 HB2 0.05 0.06 -0.07 -0.04 2.15 2.15 2orsA1 MET 325 HB3 0.05 -0.03 -0.01 -0.04 2.03 2.00 2orsA1 MET 325 HG2 0.05 -0.02 -0.16 -0.04 2.63 2.46 2orsA1 MET 325 HG3 0.07 -0.02 -0.26 -0.04 2.56 2.31 2orsA1 MET 325 HE3 0.14 -0.01 -0.21 -0.04 2.10 1.99 2orsA1 LEU 336 HA 0.05 -0.00 0.20 -0.75 4.35 3.84 2orsA1 LEU 336 HB2 0.04 0.01 0.02 -0.04 1.64 1.66 2orsA1 LEU 336 HB3 0.04 -0.09 0.10 -0.04 1.64 1.65 2orsA1 LEU 336 HG 0.07 -0.04 -0.28 -0.04 1.64 1.36 2orsA1 LEU 336 HD13 0.05 0.01 -0.00 -0.04 0.93 0.95 2orsA1 LEU 336 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.76 2orsA1 GLY 337 H 0.05 0.12 0.12 -0.55 8.43 8.17 2orsA1 GLY 337 HA2 0.04 -0.01 0.28 -0.51 4.01 3.81 2orsA1 GLY 337 HA3 0.10 0.05 0.28 -0.51 4.01 3.92 2orsA1 LEU 338 H 0.05 0.07 0.09 -0.55 8.37 8.03 2orsA1 LEU 338 HA 0.20 0.25 0.99 -0.75 4.35 5.04 2orsA1 LEU 338 HB2 0.08 -0.08 0.04 -0.04 1.64 1.64 2orsA1 LEU 338 HB3 0.10 -0.02 -0.06 -0.04 1.64 1.61 2orsA1 LEU 338 HG 0.10 -0.03 -0.07 -0.04 1.64 1.60 2orsA1 LEU 338 HD13 0.27 0.00 0.04 -0.04 0.93 1.20 2orsA1 LEU 338 HD23 0.17 0.07 -0.31 -0.04 0.89 0.78 2orsA1 LYS 339 H -0.23 0.34 0.22 -0.55 8.42 8.19 2orsA1 LYS 339 HA -0.01 0.15 0.74 -0.75 4.32 4.45 2orsA1 LYS 339 HB2 -0.12 0.04 -0.09 -0.04 1.87 1.66 2orsA1 LYS 339 HB3 -0.19 0.00 -0.22 -0.04 1.79 1.34 2orsA1 LYS 339 HG2 -1.13 -0.03 -0.19 -0.04 1.46 0.07 2orsA1 LYS 339 HG3 -0.72 0.00 -0.28 -0.04 1.46 0.42 2orsA1 LYS 339 HD2 -0.15 0.02 -0.19 -0.04 1.69 1.33 2orsA1 LYS 339 HD3 -0.23 -0.01 -0.18 -0.04 1.68 1.22 2orsA1 LYS 339 HE2 -0.38 -0.04 -0.09 -0.04 2.99 2.44 2orsA1 LYS 339 HE3 -0.25 0.00 -0.11 -0.04 2.99 2.59 2orsA1 TRP 340 H 0.13 0.55 0.28 -0.55 7.97 8.39 2orsA1 TRP 340 HA 0.27 0.07 0.58 -0.75 4.62 4.78 2orsA1 TRP 340 HB2 0.03 -0.01 -0.25 -0.04 3.23 2.95 2orsA1 TRP 340 HB3 -0.01 0.04 -0.07 -0.04 3.23 3.15 2orsA1 TRP 340 HD1 -0.45 0.25 -0.04 -0.04 7.22 6.94 2orsA1 TRP 340 HE1 -0.38 0.00 -0.01 -0.04 10.20 9.77 2orsA1 TRP 340 HE3 0.32 0.22 0.18 -0.04 7.59 8.27 2orsA1 TRP 340 HZ2 0.11 -0.01 0.02 -0.04 7.44 7.53 2orsA1 TRP 340 HZ3 0.34 0.02 0.05 -0.04 7.13 7.50 2orsA1 TRP 340 HH2 0.23 -0.05 0.04 -0.04 7.19 7.37 2orsA1 TYR 341 H -1.09 0.09 0.10 -0.55 8.29 6.84 2orsA1 TYR 341 HA -0.03 0.22 0.71 -0.75 4.56 4.70 2orsA1 TYR 341 HB2 -0.12 -0.00 0.03 -0.04 3.06 2.93 2orsA1 TYR 341 HB3 -0.31 -0.01 -0.02 -0.04 2.98 2.60 2orsA1 TYR 341 HD2 -0.78 0.03 -0.18 -0.04 7.15 6.19 2orsA1 TYR 341 HE2 -0.67 -0.07 -0.01 -0.04 6.85 6.06 2orsA1 ALA 342 H 0.18 0.55 0.28 -0.55 8.40 8.87 2orsA1 ALA 342 HA 0.45 0.07 0.35 -0.75 4.34 4.46 2orsA1 ALA 342 HB3 0.11 0.00 -0.01 -0.04 1.41 1.47 2orsA1 LEU 343 H 0.30 0.03 -0.10 -0.55 8.37 8.05 2orsA1 LEU 343 HA 0.17 0.33 0.78 -0.75 4.35 4.87 2orsA1 LEU 343 HB2 0.11 0.02 -0.03 -0.04 1.64 1.70 2orsA1 LEU 343 HB3 0.07 -0.10 0.12 -0.04 1.64 1.70 2orsA1 LEU 343 HG 0.02 -0.07 -0.40 -0.04 1.64 1.14 2orsA1 LEU 343 HD13 0.11 0.05 -0.15 -0.04 0.93 0.89 2orsA1 LEU 343 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.78 2orsA1 PRO 344 HA 0.03 0.06 0.71 -0.51 4.44 4.73 2orsA1 PRO 344 HB2 -0.28 -0.02 -0.04 -0.04 2.28 1.90 2orsA1 PRO 344 HB3 -0.81 0.01 -0.02 -0.04 2.02 1.16 2orsA1 PRO 344 HG2 -0.23 -0.03 -0.21 -0.04 2.03 1.53 2orsA1 PRO 344 HG3 -0.84 -0.07 -0.17 -0.04 2.03 0.91 2orsA1 PRO 344 HD2 0.01 0.30 0.25 -0.04 3.68 4.20 2orsA1 PRO 344 HD3 -0.08 0.42 0.19 -0.04 3.65 4.14 2orsA1 ALA 345 H -0.08 0.18 0.14 -0.55 8.40 8.09 2orsA1 ALA 345 HA -0.20 0.26 1.15 -0.75 4.34 4.79 2orsA1 ALA 345 HB3 -0.19 -0.02 -0.10 -0.04 1.41 1.06 2orsA1 VAL 346 H -0.61 0.37 0.28 -0.55 8.24 7.73 2orsA1 VAL 346 HA -0.30 0.14 0.76 -0.75 4.13 3.98 2orsA1 VAL 346 HB -1.75 0.03 0.17 -0.04 2.12 0.53 2orsA1 VAL 346 HG13 -0.30 -0.02 -0.06 -0.04 0.97 0.55 2orsA1 VAL 346 HG23 -0.20 0.00 -0.01 -0.04 0.95 0.70 2orsA1 ALA 347 H -0.22 0.72 0.23 -0.55 8.40 8.59 2orsA1 ALA 347 HA -0.21 0.09 0.56 -0.75 4.34 4.02 2orsA1 ALA 347 HB3 -0.13 -0.03 -0.44 -0.04 1.41 0.78 2orsA1 ASN 348 H -0.16 0.01 -0.01 -0.55 8.53 7.83 2orsA1 ASN 348 HA -0.02 0.31 0.71 -0.75 4.76 5.00 2orsA1 ASN 348 HB2 -0.04 -0.01 0.15 -0.04 2.88 2.94 2orsA1 ASN 348 HB3 -0.04 0.30 0.03 -0.04 2.79 3.04 2orsA1 ASN 348 HD21 0.01 -0.06 0.06 -0.04 7.03 7.00 2orsA1 ASN 348 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 2orsA1 MET 349 H -0.08 0.03 -0.14 -0.55 8.47 7.74 2orsA1 MET 349 HA 0.01 0.20 0.91 -0.75 4.52 4.89 2orsA1 MET 349 HB2 0.04 -0.04 -0.05 -0.04 2.15 2.06 2orsA1 MET 349 HB3 -0.01 0.12 0.04 -0.04 2.03 2.14 2orsA1 MET 349 HG2 -0.23 0.04 -0.07 -0.04 2.63 2.33 2orsA1 MET 349 HG3 -0.10 -0.19 -0.14 -0.04 2.56 2.09 2orsA1 MET 349 HE3 -0.88 -0.01 -0.34 -0.04 2.10 0.84 2orsA1 LEU 350 H 0.11 0.62 0.25 -0.55 8.37 8.80 2orsA1 LEU 350 HA 0.15 0.33 0.89 -0.75 4.35 4.97 2orsA1 LEU 350 HB2 0.08 0.05 -0.17 -0.04 1.64 1.57 2orsA1 LEU 350 HB3 0.15 -0.03 0.01 -0.04 1.64 1.72 2orsA1 LEU 350 HG 0.10 -0.06 -0.47 -0.04 1.64 1.18 2orsA1 LEU 350 HD13 0.01 0.02 -0.15 -0.04 0.93 0.76 2orsA1 LEU 350 HD23 0.10 -0.03 -0.48 -0.04 0.89 0.44 2orsA1 LEU 351 H 0.22 0.49 0.20 -0.55 8.37 8.74 2orsA1 LEU 351 HA 0.08 0.23 0.93 -0.75 4.35 4.84 2orsA1 LEU 351 HB2 0.23 0.03 -0.02 -0.04 1.64 1.84 2orsA1 LEU 351 HB3 0.12 -0.02 0.11 -0.04 1.64 1.81 2orsA1 LEU 351 HG -0.01 -0.03 -0.52 -0.04 1.64 1.03 2orsA1 LEU 351 HD13 -0.42 0.03 -0.16 -0.04 0.93 0.33 2orsA1 LEU 351 HD23 -0.29 -0.02 -0.16 -0.04 0.89 0.37 2orsA1 GLU 352 H 0.07 0.71 0.36 -0.55 8.60 9.20 2orsA1 GLU 352 HA 0.08 0.33 1.00 -0.75 4.29 4.95 2orsA1 GLU 352 HB2 0.24 0.01 -0.03 -0.04 2.09 2.28 2orsA1 GLU 352 HB3 0.30 0.01 0.13 -0.04 1.99 2.38 2orsA1 GLU 352 HG2 -0.01 0.12 -0.08 -0.04 2.34 2.33 2orsA1 GLU 352 HG3 0.01 0.02 -0.10 -0.04 2.34 2.23 2orsA1 VAL 353 H -0.01 0.63 0.13 -0.55 8.24 8.43 2orsA1 VAL 353 HA -0.14 0.04 0.61 -0.75 4.13 3.89 2orsA1 VAL 353 HB -0.22 0.13 -0.11 -0.04 2.12 1.87 2orsA1 VAL 353 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 2orsA1 VAL 353 HG23 -0.89 -0.01 -0.17 -0.04 0.95 -0.16 2orsA1 GLY 354 H -0.05 0.22 0.06 -0.55 8.43 8.11 2orsA1 GLY 354 HA2 0.21 0.23 0.16 -0.51 4.01 4.09 2orsA1 GLY 354 HA3 0.16 0.03 0.32 -0.51 4.01 4.01 2orsA1 GLY 355 H -0.03 0.06 -0.38 -0.55 8.43 7.54 2orsA1 GLY 355 HA2 -0.12 0.02 0.22 -0.51 4.01 3.61 2orsA1 GLY 355 HA3 0.10 0.13 0.51 -0.51 4.01 4.24 2orsA1 LEU 356 H -0.03 0.43 -0.46 -0.55 8.37 7.76 2orsA1 LEU 356 HA -0.15 0.14 0.75 -0.75 4.35 4.34 2orsA1 LEU 356 HB2 -0.11 0.04 0.04 -0.04 1.64 1.57 2orsA1 LEU 356 HB3 -0.41 -0.02 0.06 -0.04 1.64 1.23 2orsA1 LEU 356 HG -0.23 0.08 -0.05 -0.04 1.64 1.39 2orsA1 LEU 356 HD13 -0.58 -0.02 -0.03 -0.04 0.93 0.26 2orsA1 LEU 356 HD23 -0.30 -0.01 0.02 -0.04 0.89 0.56 2orsA1 GLU 357 H -0.26 0.21 0.22 -0.55 8.60 8.22 2orsA1 GLU 357 HA -0.01 0.30 0.96 -0.75 4.29 4.78 2orsA1 GLU 357 HB2 -0.10 -0.07 0.10 -0.04 2.09 1.99 2orsA1 GLU 357 HB3 -0.04 0.05 -0.08 -0.04 1.99 1.87 2orsA1 GLU 357 HG2 -0.07 0.04 -0.20 -0.04 2.34 2.07 2orsA1 GLU 357 HG3 -0.09 -0.00 -0.43 -0.04 2.34 1.78 2orsA1 PHE 358 H 0.23 0.79 0.20 -0.55 8.34 9.00 2orsA1 PHE 358 HA 0.02 0.17 0.96 -0.75 4.62 5.01 2orsA1 PHE 358 HB2 0.03 -0.06 0.20 -0.04 3.15 3.28 2orsA1 PHE 358 HB3 0.03 0.09 -0.01 -0.04 3.06 3.13 2orsA1 PHE 358 HD2 -0.05 0.31 -0.16 -0.04 7.28 7.35 2orsA1 PHE 358 HE2 -0.11 -0.03 -0.09 -0.04 7.38 7.10 2orsA1 PHE 358 HZ -0.12 -0.08 -0.04 -0.04 7.32 7.04 2orsA1 PRO 359 HA 0.10 0.08 0.34 -0.51 4.44 4.45 2orsA1 PRO 359 HB2 0.09 0.22 0.02 -0.04 2.28 2.58 2orsA1 PRO 359 HB3 0.05 0.02 0.04 -0.04 2.02 2.08 2orsA1 PRO 359 HG2 0.06 -0.07 0.02 -0.04 2.03 2.00 2orsA1 PRO 359 HG3 0.02 0.01 -0.08 -0.04 2.03 1.94 2orsA1 PRO 359 HD2 0.12 0.21 0.16 -0.04 3.68 4.12 2orsA1 PRO 359 HD3 -0.00 0.18 0.11 -0.04 3.65 3.90 2orsA1 ALA 360 H 0.22 0.08 -0.44 -0.55 8.40 7.71 2orsA1 ALA 360 HA 0.15 0.18 0.80 -0.75 4.34 4.70 2orsA1 ALA 360 HB3 0.19 0.01 -0.18 -0.04 1.41 1.39 2orsA1 CYS 361 H 0.13 0.26 -0.09 -0.55 8.50 8.25 2orsA1 CYS 361 HA 0.11 0.36 0.77 -0.75 4.58 5.06 2orsA1 CYS 361 HB2 0.08 -0.04 0.00 -0.04 2.97 2.97 2orsA1 CYS 361 HB3 0.10 -0.01 -0.14 -0.04 2.97 2.88 2orsA1 PRO 362 HA -0.22 0.23 0.58 -0.51 4.44 4.52 2orsA1 PRO 362 HB2 -0.25 -0.01 -0.07 -0.04 2.28 1.91 2orsA1 PRO 362 HB3 -0.12 -0.00 0.10 -0.04 2.02 1.96 2orsA1 PRO 362 HG2 0.05 -0.05 0.07 -0.04 2.03 2.06 2orsA1 PRO 362 HG3 0.13 -0.02 0.02 -0.04 2.03 2.12 2orsA1 PRO 362 HD2 0.21 0.35 0.12 -0.04 3.68 4.32 2orsA1 PRO 362 HD3 0.22 0.04 0.05 -0.04 3.65 3.91 2orsA1 PHE 363 H -0.68 0.47 0.38 -0.55 8.34 7.96 2orsA1 PHE 363 HA 0.05 0.28 0.92 -0.75 4.62 5.12 2orsA1 PHE 363 HB2 -0.33 0.04 0.14 -0.04 3.15 2.96 2orsA1 PHE 363 HB3 -0.26 0.03 -0.02 -0.04 3.06 2.77 2orsA1 PHE 363 HD2 -0.41 0.13 -0.20 -0.04 7.28 6.76 2orsA1 PHE 363 HE2 -0.43 -0.04 -0.09 -0.04 7.38 6.78 2orsA1 PHE 363 HZ -0.37 -0.03 -0.06 -0.04 7.32 6.83 2orsA1 ASN 364 H 0.10 0.50 0.39 -0.55 8.53 8.98 2orsA1 ASN 364 HA -0.07 0.05 0.95 -0.75 4.76 4.94 2orsA1 ASN 364 HB2 0.00 0.18 0.00 -0.04 2.88 3.02 2orsA1 ASN 364 HB3 0.01 -0.12 -0.22 -0.04 2.79 2.42 2orsA1 ASN 364 HD21 0.14 0.43 -0.04 -0.04 7.03 7.51 2orsA1 ASN 364 HD22 0.09 0.36 -0.18 -0.04 7.74 7.97 2orsA1 GLY 365 H -0.11 0.27 0.16 -0.55 8.43 8.20 2orsA1 GLY 365 HA2 -0.25 0.17 0.63 -0.51 4.01 4.04 2orsA1 GLY 365 HA3 -0.34 -0.05 0.44 -0.51 4.01 3.55 2orsA1 TRP 366 H -0.71 0.14 0.14 -0.55 7.97 6.98 2orsA1 TRP 366 HA -0.02 0.24 0.70 -0.75 4.62 4.79 2orsA1 TRP 366 HB2 0.11 0.17 0.07 -0.04 3.23 3.54 2orsA1 TRP 366 HB3 0.07 0.08 -0.03 -0.04 3.23 3.31 2orsA1 TRP 366 HD1 0.06 0.28 -0.37 -0.04 7.22 7.15 2orsA1 TRP 366 HE1 0.05 -0.08 -0.17 -0.04 10.20 9.96 2orsA1 TRP 366 HE3 0.06 0.08 -0.31 -0.04 7.59 7.38 2orsA1 TRP 366 HZ2 0.06 -0.03 -0.08 -0.04 7.44 7.35 2orsA1 TRP 366 HZ3 0.07 0.04 -0.02 -0.04 7.13 7.18 2orsA1 TRP 366 HH2 0.08 0.00 0.01 -0.04 7.19 7.24 2orsA1 TYR 367 H 0.40 0.29 0.19 -0.55 8.29 8.62 2orsA1 TYR 367 HA 0.09 0.01 0.40 -0.75 4.56 4.30 2orsA1 TYR 367 HB2 -0.05 0.11 0.16 -0.04 3.06 3.25 2orsA1 TYR 367 HB3 -0.11 -0.10 0.03 -0.04 2.98 2.75 2orsA1 TYR 367 HD2 0.14 0.03 0.07 -0.04 7.15 7.36 2orsA1 TYR 367 HE2 0.22 0.02 -0.15 -0.04 6.85 6.90 2orsA1 MET 368 H 0.17 0.12 0.12 -0.55 8.47 8.33 2orsA1 MET 368 HA 0.15 0.16 0.66 -0.75 4.52 4.74 2orsA1 MET 368 HB2 0.06 -0.00 0.14 -0.04 2.15 2.31 2orsA1 MET 368 HB3 0.04 0.04 0.12 -0.04 2.03 2.19 2orsA1 MET 368 HG2 0.06 0.03 0.03 -0.04 2.63 2.70 2orsA1 MET 368 HG3 0.04 0.01 0.07 -0.04 2.56 2.64 2orsA1 MET 368 HE3 0.03 0.01 0.06 -0.04 2.10 2.16 2orsA1 ILE 412 HA -0.01 0.03 0.21 -0.75 4.18 3.66 2orsA1 ILE 412 HB -0.01 0.03 0.07 -0.04 1.89 1.94 2orsA1 ILE 412 HG12 -0.02 -0.00 -0.12 -0.04 1.49 1.31 2orsA1 ILE 412 HG13 -0.01 0.02 0.07 -0.04 1.21 1.25 2orsA1 ILE 412 HG23 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2orsA1 ILE 412 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 2orsA1 ASN 413 H -0.01 -0.09 0.28 -0.55 8.53 8.17 2orsA1 ASN 413 HA -0.04 0.20 0.89 -0.75 4.76 5.06 2orsA1 ASN 413 HB2 -0.03 0.10 -0.10 -0.04 2.88 2.81 2orsA1 ASN 413 HB3 -0.02 0.00 -0.02 -0.04 2.79 2.71 2orsA1 ASN 413 HD21 -0.09 -0.01 0.16 -0.04 7.03 7.05 2orsA1 ASN 413 HD22 -0.07 0.09 0.21 -0.04 7.74 7.92 2orsA1 VAL 414 H -0.01 0.07 0.32 -0.55 8.24 8.07 2orsA1 VAL 414 HA 0.00 0.09 0.60 -0.75 4.13 4.07 2orsA1 VAL 414 HB 0.01 0.04 0.13 -0.04 2.12 2.26 2orsA1 VAL 414 HG13 0.00 0.01 0.10 -0.04 0.97 1.04 2orsA1 VAL 414 HG23 -0.00 0.03 -0.00 -0.04 0.95 0.93 2orsA1 ALA 415 H 0.01 0.10 -0.44 -0.55 8.40 7.53 2orsA1 ALA 415 HA 0.08 0.11 0.35 -0.75 4.34 4.13 2orsA1 ALA 415 HB3 0.04 0.04 -0.03 -0.04 1.41 1.41 2orsA1 VAL 416 H 0.01 0.29 -0.35 -0.55 8.24 7.63 2orsA1 VAL 416 HA 0.11 0.10 0.35 -0.75 4.13 3.94 2orsA1 VAL 416 HB -0.10 0.09 -0.01 -0.04 2.12 2.06 2orsA1 VAL 416 HG13 -0.21 0.01 -0.17 -0.04 0.97 0.56 2orsA1 VAL 416 HG23 -0.07 -0.00 -0.06 -0.04 0.95 0.78 2orsA1 LEU 417 H -0.00 0.20 -0.18 -0.55 8.37 7.84 2orsA1 LEU 417 HA -0.04 0.06 0.33 -0.75 4.35 3.96 2orsA1 LEU 417 HB2 -0.01 -0.01 0.20 -0.04 1.64 1.77 2orsA1 LEU 417 HB3 0.04 0.09 0.06 -0.04 1.64 1.78 2orsA1 LEU 417 HG 0.00 -0.02 0.04 -0.04 1.64 1.62 2orsA1 LEU 417 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 2orsA1 LEU 417 HD23 -0.05 0.00 0.01 -0.04 0.89 0.82 2orsA1 HIS 418 H 0.15 0.35 -0.48 -0.55 8.41 7.88 2orsA1 HIS 418 HA 0.03 0.04 0.52 -0.75 4.63 4.47 2orsA1 HIS 418 HB2 0.02 -0.05 0.07 -0.04 3.26 3.26 2orsA1 HIS 418 HB3 0.02 0.13 0.15 -0.04 3.20 3.45 2orsA1 HIS 418 HD2 0.02 0.06 -0.03 -0.04 6.97 6.97 2orsA1 HIS 418 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 2orsA1 SER 419 H 0.08 0.37 -0.09 -0.55 8.46 8.27 2orsA1 SER 419 HA -0.32 0.06 0.35 -0.75 4.49 3.82 2orsA1 SER 419 HB2 0.12 -0.04 0.04 -0.04 3.95 4.03 2orsA1 SER 419 HB3 -0.04 0.09 -0.10 -0.04 3.93 3.85 2orsA1 PHE 420 H 0.30 0.51 -0.14 -0.55 8.34 8.46 2orsA1 PHE 420 HA -0.04 0.06 0.43 -0.75 4.62 4.32 2orsA1 PHE 420 HB2 -0.03 0.03 0.06 -0.04 3.15 3.17 2orsA1 PHE 420 HB3 -0.01 0.22 -0.09 -0.04 3.06 3.14 2orsA1 PHE 420 HD2 0.01 0.13 -0.11 -0.04 7.28 7.26 2orsA1 PHE 420 HE2 0.04 0.02 -0.06 -0.04 7.38 7.33 2orsA1 PHE 420 HZ -0.16 0.05 -0.15 -0.04 7.32 7.02 2orsA1 GLN 421 H 0.08 0.28 -0.22 -0.55 8.47 8.06 2orsA1 GLN 421 HA 0.02 0.06 0.47 -0.75 4.36 4.16 2orsA1 GLN 421 HB2 0.01 0.10 0.19 -0.04 2.15 2.41 2orsA1 GLN 421 HB3 0.00 -0.05 0.03 -0.04 2.02 1.97 2orsA1 GLN 421 HG2 0.03 -0.07 0.06 -0.04 2.40 2.37 2orsA1 GLN 421 HG3 0.05 0.08 0.12 -0.04 2.39 2.60 2orsA1 GLN 421 HE21 0.04 -0.07 0.03 -0.04 6.97 6.92 2orsA1 GLN 421 HE22 0.03 -0.07 0.04 -0.04 7.69 7.65 2orsA1 LYS 422 H -0.15 0.57 -0.09 -0.55 8.42 8.20 2orsA1 LYS 422 HA -0.07 -0.01 0.39 -0.75 4.32 3.88 2orsA1 LYS 422 HB2 -0.39 -0.00 0.14 -0.04 1.87 1.57 2orsA1 LYS 422 HB3 -0.30 0.09 0.13 -0.04 1.79 1.67 2orsA1 LYS 422 HG2 -0.08 0.03 -0.13 -0.04 1.46 1.24 2orsA1 LYS 422 HG3 -0.04 -0.06 0.08 -0.04 1.46 1.39 2orsA1 LYS 422 HD2 -0.00 -0.05 -0.00 -0.04 1.69 1.59 2orsA1 LYS 422 HD3 -0.12 0.05 -0.01 -0.04 1.68 1.57 2orsA1 LYS 422 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 2orsA1 LYS 422 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 2orsA1 GLN 423 H -0.10 0.30 -0.50 -0.55 8.47 7.62 2orsA1 GLN 423 HA -0.07 0.10 0.71 -0.75 4.36 4.35 2orsA1 GLN 423 HB2 -0.16 0.04 0.10 -0.04 2.15 2.09 2orsA1 GLN 423 HB3 -0.11 -0.05 0.16 -0.04 2.02 1.99 2orsA1 GLN 423 HG2 -0.08 -0.04 -0.01 -0.04 2.40 2.22 2orsA1 GLN 423 HG3 -0.12 0.16 0.07 -0.04 2.39 2.46 2orsA1 GLN 423 HE21 -0.08 -0.37 0.23 -0.04 6.97 6.71 2orsA1 GLN 423 HE22 -0.08 0.08 0.11 -0.04 7.69 7.76 2orsA1 ASN 424 H -0.04 0.30 -0.47 -0.55 8.53 7.77 2orsA1 ASN 424 HA -0.02 -0.02 0.30 -0.75 4.76 4.27 2orsA1 ASN 424 HB2 -0.03 0.23 -0.10 -0.04 2.88 2.93 2orsA1 ASN 424 HB3 -0.02 -0.08 0.17 -0.04 2.79 2.82 2orsA1 ASN 424 HD21 -0.02 -0.06 -0.04 -0.04 7.03 6.86 2orsA1 ASN 424 HD22 -0.03 0.02 -0.10 -0.04 7.74 7.59 2orsA1 VAL 425 H 0.00 0.72 0.04 -0.55 8.24 8.45 2orsA1 VAL 425 HA 0.02 0.36 1.07 -0.75 4.13 4.82 2orsA1 VAL 425 HB -0.07 -0.12 0.07 -0.04 2.12 1.95 2orsA1 VAL 425 HG13 0.18 0.01 -0.06 -0.04 0.97 1.07 2orsA1 VAL 425 HG23 -0.11 0.01 -0.17 -0.04 0.95 0.64 2orsA1 THR 426 H 0.03 0.47 0.29 -0.55 8.28 8.52 2orsA1 THR 426 HA -0.10 -0.06 0.32 -0.75 4.39 3.79 2orsA1 THR 426 HB -0.11 -0.00 0.23 -0.04 4.32 4.40 2orsA1 THR 426 HG23 -1.05 -0.01 -0.09 -0.04 1.22 0.03 2orsA1 ILE 427 H -0.08 0.10 0.27 -0.55 8.25 8.00 2orsA1 ILE 427 HA 0.14 0.24 0.55 -0.75 4.18 4.36 2orsA1 ILE 427 HB -0.01 0.06 0.02 -0.04 1.89 1.93 2orsA1 ILE 427 HG12 0.02 0.02 0.03 -0.04 1.49 1.52 2orsA1 ILE 427 HG13 -0.01 -0.16 -0.33 -0.04 1.21 0.67 2orsA1 ILE 427 HG23 -0.07 0.04 -0.16 -0.04 0.93 0.71 2orsA1 ILE 427 HD13 -0.03 0.00 -0.03 -0.04 0.88 0.79 2orsA1 MET 428 H 0.22 0.52 0.18 -0.55 8.47 8.84 2orsA1 MET 428 HA 0.18 0.07 0.64 -0.75 4.52 4.66 2orsA1 MET 428 HB2 0.53 0.11 0.06 -0.04 2.15 2.81 2orsA1 MET 428 HB3 0.18 -0.06 0.30 -0.04 2.03 2.41 2orsA1 MET 428 HG2 0.19 -0.03 -0.00 -0.04 2.63 2.75 2orsA1 MET 428 HG3 0.13 -0.04 -0.01 -0.04 2.56 2.60 2orsA1 MET 428 HE3 0.21 0.00 -0.05 -0.04 2.10 2.22 2orsA1 ASP 429 H -0.01 0.34 -0.03 -0.55 8.40 8.16 2orsA1 ASP 429 HA -0.11 0.24 0.81 -0.75 4.63 4.81 2orsA1 ASP 429 HB2 0.01 -0.10 0.19 -0.04 2.71 2.77 2orsA1 ASP 429 HB3 -0.01 0.12 0.05 -0.04 2.70 2.82 2orsA1 HIS 430 H -0.06 0.18 0.16 -0.55 8.41 8.15 2orsA1 HIS 430 HA 0.03 0.13 0.28 -0.75 4.63 4.31 2orsA1 HIS 430 HB2 0.04 -0.03 0.17 -0.04 3.26 3.40 2orsA1 HIS 430 HB3 0.03 0.06 0.02 -0.04 3.20 3.27 2orsA1 HIS 430 HD2 0.01 0.03 0.01 -0.04 6.97 6.98 2orsA1 HIS 430 HE1 0.01 0.02 0.03 -0.04 7.75 7.76 2orsA1 HIS 431 H 0.20 0.08 -0.07 -0.55 8.41 8.08 2orsA1 HIS 431 HA 0.05 0.10 0.48 -0.75 4.63 4.50 2orsA1 HIS 431 HB2 0.03 0.03 0.11 -0.04 3.26 3.38 2orsA1 HIS 431 HB3 0.01 -0.04 0.09 -0.04 3.20 3.22 2orsA1 HIS 431 HD2 0.01 -0.01 0.03 -0.04 6.97 6.96 2orsA1 HIS 431 HE1 -0.05 0.07 -0.06 -0.04 7.75 7.67 2orsA1 THR 432 H 0.01 0.07 -0.24 -0.55 8.28 7.57 2orsA1 THR 432 HA -0.35 0.07 0.45 -0.75 4.39 3.81 2orsA1 THR 432 HB -0.07 -0.00 0.28 -0.04 4.32 4.48 2orsA1 THR 432 HG23 -0.47 0.02 -0.09 -0.04 1.22 0.64 2orsA1 ALA 433 H 0.03 0.63 -0.05 -0.55 8.40 8.47 2orsA1 ALA 433 HA 0.15 0.05 0.40 -0.75 4.34 4.19 2orsA1 ALA 433 HB3 0.06 0.02 0.02 -0.04 1.41 1.47 2orsA1 SER 434 H 0.02 0.43 -0.29 -0.55 8.46 8.08 2orsA1 SER 434 HA 0.08 0.05 0.41 -0.75 4.49 4.27 2orsA1 SER 434 HB2 0.05 0.05 0.13 -0.04 3.95 4.13 2orsA1 SER 434 HB3 0.00 0.08 0.18 -0.04 3.93 4.15 2orsA1 GLU 435 H -0.13 0.54 0.03 -0.55 8.60 8.50 2orsA1 GLU 435 HA -0.02 0.01 0.41 -0.75 4.29 3.95 2orsA1 GLU 435 HB2 -0.25 -0.01 0.14 -0.04 2.09 1.94 2orsA1 GLU 435 HB3 -0.26 0.05 0.18 -0.04 1.99 1.92 2orsA1 GLU 435 HG2 -0.10 0.01 -0.02 -0.04 2.34 2.19 2orsA1 GLU 435 HG3 -0.05 0.01 -0.22 -0.04 2.34 2.04 2orsA1 SER 436 H 0.04 0.66 -0.06 -0.55 8.46 8.55 2orsA1 SER 436 HA 0.10 0.04 0.46 -0.75 4.49 4.35 2orsA1 SER 436 HB2 0.38 -0.00 0.08 -0.04 3.95 4.37 2orsA1 SER 436 HB3 0.27 0.01 0.12 -0.04 3.93 4.29 2orsA1 PHE 437 H 0.22 0.42 -0.27 -0.55 8.34 8.16 2orsA1 PHE 437 HA 0.00 0.04 0.55 -0.75 4.62 4.46 2orsA1 PHE 437 HB2 0.00 0.07 0.14 -0.04 3.15 3.32 2orsA1 PHE 437 HB3 0.01 0.09 0.17 -0.04 3.06 3.29 2orsA1 PHE 437 HD2 -0.03 0.02 -0.10 -0.04 7.28 7.13 2orsA1 PHE 437 HE2 -0.00 0.02 -0.00 -0.04 7.38 7.36 2orsA1 PHE 437 HZ 0.02 -0.01 0.00 -0.04 7.32 7.29 2orsA1 MET 438 H 0.12 0.55 -0.11 -0.55 8.47 8.48 2orsA1 MET 438 HA -0.04 -0.00 0.43 -0.75 4.52 4.16 2orsA1 MET 438 HB2 0.06 0.03 0.13 -0.04 2.15 2.33 2orsA1 MET 438 HB3 0.02 0.12 0.20 -0.04 2.03 2.32 2orsA1 MET 438 HG2 0.01 -0.03 -0.02 -0.04 2.63 2.54 2orsA1 MET 438 HG3 -0.02 -0.01 -0.12 -0.04 2.56 2.37 2orsA1 MET 438 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.08 2orsA1 LYS 439 H -0.01 0.56 -0.16 -0.55 8.42 8.25 2orsA1 LYS 439 HA -0.06 0.00 0.45 -0.75 4.32 3.96 2orsA1 LYS 439 HB2 0.02 0.13 0.16 -0.04 1.87 2.14 2orsA1 LYS 439 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.73 2orsA1 LYS 439 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 2orsA1 LYS 439 HG3 -0.00 0.15 0.09 -0.04 1.46 1.66 2orsA1 LYS 439 HD2 0.04 0.00 -0.05 -0.04 1.69 1.64 2orsA1 LYS 439 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 2orsA1 LYS 439 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2orsA1 LYS 439 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2orsA1 HIS 440 H -0.06 0.48 -0.18 -0.55 8.41 8.10 2orsA1 HIS 440 HA -0.29 -0.01 0.43 -0.75 4.63 4.00 2orsA1 HIS 440 HB2 -0.29 0.01 0.19 -0.04 3.26 3.14 2orsA1 HIS 440 HB3 -0.49 0.16 0.26 -0.04 3.20 3.09 2orsA1 HIS 440 HD2 -0.59 0.01 -0.00 -0.04 6.97 6.35 2orsA1 HIS 440 HE1 -2.75 0.02 -0.04 -0.04 7.75 4.93 2orsA1 MET 441 H -0.40 0.54 -0.13 -0.55 8.47 7.93 2orsA1 MET 441 HA -0.48 0.04 0.42 -0.75 4.52 3.74 2orsA1 MET 441 HB2 -0.29 0.09 0.13 -0.04 2.15 2.04 2orsA1 MET 441 HB3 -0.21 -0.06 0.03 -0.04 2.03 1.75 2orsA1 MET 441 HG2 -1.15 0.14 0.06 -0.04 2.63 1.64 2orsA1 MET 441 HG3 -0.29 -0.08 0.02 -0.04 2.56 2.17 2orsA1 MET 441 HE3 -0.11 -0.01 0.04 -0.04 2.10 1.98 2orsA1 GLN 442 H -0.19 0.38 -0.29 -0.55 8.47 7.83 2orsA1 GLN 442 HA -0.11 0.01 0.59 -0.75 4.36 4.09 2orsA1 GLN 442 HB2 -0.09 0.13 0.13 -0.04 2.15 2.28 2orsA1 GLN 442 HB3 -0.07 -0.08 0.04 -0.04 2.02 1.86 2orsA1 GLN 442 HG2 -0.06 -0.08 0.04 -0.04 2.40 2.26 2orsA1 GLN 442 HG3 -0.08 0.15 0.06 -0.04 2.39 2.48 2orsA1 GLN 442 HE21 -0.02 -0.06 -0.05 -0.04 6.97 6.80 2orsA1 GLN 442 HE22 -0.03 -0.03 -0.04 -0.04 7.69 7.56 2orsA1 ASN 443 H -0.24 0.37 -0.41 -0.55 8.53 7.70 2orsA1 ASN 443 HA -0.13 0.02 0.42 -0.75 4.76 4.32 2orsA1 ASN 443 HB2 -0.38 0.30 0.16 -0.04 2.88 2.91 2orsA1 ASN 443 HB3 -0.22 -0.08 0.07 -0.04 2.79 2.52 2orsA1 ASN 443 HD21 -0.05 -0.06 -0.14 -0.04 7.03 6.74 2orsA1 ASN 443 HD22 -0.15 -0.09 -0.17 -0.04 7.74 7.29 2orsA1 VAL 478 HA -0.12 -0.10 0.21 -0.75 4.13 3.37 2orsA1 VAL 478 HB -0.00 -0.05 0.00 -0.04 2.12 2.03 2orsA1 VAL 478 HG13 -0.04 0.01 -0.21 -0.04 0.97 0.69 2orsA1 VAL 478 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.89 2orsA1 LEU 479 H -0.29 0.07 0.08 -0.55 8.37 7.68 2orsA1 LEU 479 HA -0.06 0.11 0.74 -0.75 4.35 4.38 2orsA1 LEU 479 HB2 -0.38 -0.05 0.14 -0.04 1.64 1.31 2orsA1 LEU 479 HB3 0.00 0.11 -0.04 -0.04 1.64 1.68 2orsA1 LEU 479 HG -0.07 -0.05 -0.01 -0.04 1.64 1.47 2orsA1 LEU 479 HD13 0.05 0.00 0.08 -0.04 0.93 1.02 2orsA1 LEU 479 HD23 -0.02 0.01 0.04 -0.04 0.89 0.88 2orsA1 SER 480 H -0.00 0.28 0.15 -0.55 8.46 8.35 2orsA1 SER 480 HA 0.04 0.01 0.25 -0.75 4.49 4.03 2orsA1 SER 480 HB2 0.02 0.11 -0.32 -0.04 3.95 3.73 2orsA1 SER 480 HB3 0.07 -0.00 -0.05 -0.04 3.93 3.90 2orsA1 PRO 481 HA -0.03 0.12 0.42 -0.51 4.44 4.43 2orsA1 PRO 481 HB2 -0.21 0.03 -0.03 -0.04 2.28 2.03 2orsA1 PRO 481 HB3 -0.18 0.09 0.17 -0.04 2.02 2.06 2orsA1 PRO 481 HG2 -0.06 0.03 0.12 -0.04 2.03 2.07 2orsA1 PRO 481 HG3 -0.06 -0.11 0.11 -0.04 2.03 1.93 2orsA1 PRO 481 HD2 -0.06 0.09 0.21 -0.04 3.68 3.88 2orsA1 PRO 481 HD3 0.16 0.11 0.23 -0.04 3.65 4.11 2orsA1 PHE 482 H -0.11 0.43 0.28 -0.55 8.34 8.39 2orsA1 PHE 482 HA -0.35 0.15 0.70 -0.75 4.62 4.37 2orsA1 PHE 482 HB2 -0.20 0.14 -0.58 -0.04 3.15 2.47 2orsA1 PHE 482 HB3 -0.34 -0.08 -0.11 -0.04 3.06 2.50 2orsA1 PHE 482 HD2 -0.95 -0.01 -0.20 -0.04 7.28 6.07 2orsA1 PHE 482 HE2 -0.28 0.06 0.07 -0.04 7.38 7.20 2orsA1 PHE 482 HZ -0.11 -0.10 0.08 -0.04 7.32 7.15 2orsA1 TYR 483 H -0.97 0.24 0.11 -0.55 8.29 7.12 2orsA1 TYR 483 HA -0.15 0.26 0.96 -0.75 4.56 4.88 2orsA1 TYR 483 HB2 -0.52 -0.02 0.10 -0.04 3.06 2.58 2orsA1 TYR 483 HB3 -0.26 0.00 -0.07 -0.04 2.98 2.61 2orsA1 TYR 483 HD2 -0.25 0.06 -0.21 -0.04 7.15 6.70 2orsA1 TYR 483 HE2 -0.23 0.00 -0.21 -0.04 6.85 6.37 2orsA1 TYR 484 H 0.23 0.73 0.34 -0.55 8.29 9.04 2orsA1 TYR 484 HA 0.07 0.21 0.95 -0.75 4.56 5.03 2orsA1 TYR 484 HB2 0.07 -0.02 0.07 -0.04 3.06 3.14 2orsA1 TYR 484 HB3 0.10 0.06 0.05 -0.04 2.98 3.14 2orsA1 TYR 484 HD2 0.14 0.01 -0.34 -0.04 7.15 6.92 2orsA1 TYR 484 HE2 0.03 0.05 -0.09 -0.04 6.85 6.80 2orsA1 TYR 485 H 0.27 0.59 0.38 -0.55 8.29 8.97 2orsA1 TYR 485 HA 0.06 0.11 0.83 -0.75 4.56 4.81 2orsA1 TYR 485 HB2 0.08 -0.02 0.02 -0.04 3.06 3.09 2orsA1 TYR 485 HB3 0.02 0.02 0.11 -0.04 2.98 3.09 2orsA1 TYR 485 HD2 0.05 0.07 0.05 -0.04 7.15 7.27 2orsA1 TYR 485 HE2 0.03 -0.02 0.00 -0.04 6.85 6.82 2orsA1 GLN 486 H 0.12 0.21 0.19 -0.55 8.47 8.44 2orsA1 GLN 486 HA 0.02 0.19 0.80 -0.75 4.36 4.62 2orsA1 GLN 486 HB2 -0.04 0.08 -0.00 -0.04 2.15 2.15 2orsA1 GLN 486 HB3 -0.06 0.00 0.06 -0.04 2.02 1.99 2orsA1 GLN 486 HG2 0.03 0.12 -0.16 -0.04 2.40 2.36 2orsA1 GLN 486 HG3 0.04 -0.04 -0.27 -0.04 2.39 2.09 2orsA1 GLN 486 HE21 0.04 0.35 0.01 -0.04 6.97 7.33 2orsA1 GLN 486 HE22 0.02 0.13 -0.40 -0.04 7.69 7.40 2orsA1 ILE 487 H -0.08 0.17 0.06 -0.55 8.25 7.85 2orsA1 ILE 487 HA -0.15 0.06 0.76 -0.75 4.18 4.10 2orsA1 ILE 487 HB -0.14 0.02 0.04 -0.04 1.89 1.77 2orsA1 ILE 487 HG12 -0.08 0.00 -0.04 -0.04 1.49 1.33 2orsA1 ILE 487 HG13 -0.06 -0.06 -0.11 -0.04 1.21 0.94 2orsA1 ILE 487 HG23 -0.20 0.03 -0.15 -0.04 0.93 0.58 2orsA1 ILE 487 HD13 -0.07 0.01 -0.03 -0.04 0.88 0.75 2orsA1 GLU 488 H -0.36 0.09 0.12 -0.55 8.60 7.90 2orsA1 GLU 488 HA -0.69 0.19 0.36 -0.75 4.29 3.40 2orsA1 GLU 488 HB2 -1.06 -0.06 0.12 -0.04 2.09 1.05 2orsA1 GLU 488 HB3 -2.57 -0.01 0.04 -0.04 1.99 -0.58 2orsA1 GLU 488 HG2 -0.39 -0.01 0.05 -0.04 2.34 1.95 2orsA1 GLU 488 HG3 -0.40 0.09 0.08 -0.04 2.34 2.07 2orsA1 PRO 489 HA -0.50 0.10 0.20 -0.51 4.44 3.73 2orsA1 PRO 489 HB2 -1.43 0.01 -0.06 -0.04 2.28 0.75 2orsA1 PRO 489 HB3 -0.55 0.10 0.03 -0.04 2.02 1.56 2orsA1 PRO 489 HG2 -1.71 -0.04 0.04 -0.04 2.03 0.28 2orsA1 PRO 489 HG3 -0.80 0.14 -0.03 -0.04 2.03 1.30 2orsA1 PRO 489 HD2 -0.86 0.07 0.20 -0.04 3.68 3.04 2orsA1 PRO 489 HD3 -0.51 0.27 0.19 -0.04 3.65 3.55 2orsA1 TRP 490 H -0.84 0.13 -0.21 -0.55 7.97 6.50 2orsA1 TRP 490 HA -0.28 0.14 0.56 -0.75 4.62 4.28 2orsA1 TRP 490 HB2 0.20 0.04 0.06 -0.04 3.23 3.50 2orsA1 TRP 490 HB3 0.03 0.01 0.04 -0.04 3.23 3.26 2orsA1 TRP 490 HD1 0.05 0.04 -0.26 -0.04 7.22 7.01 2orsA1 TRP 490 HE1 0.03 -0.01 -0.07 -0.04 10.20 10.10 2orsA1 TRP 490 HE3 -0.12 -0.00 -0.00 -0.04 7.59 7.42 2orsA1 TRP 490 HZ2 0.05 -0.03 -0.02 -0.04 7.44 7.40 2orsA1 TRP 490 HZ3 0.14 0.35 0.06 -0.04 7.13 7.64 2orsA1 TRP 490 HH2 0.04 -0.01 0.01 -0.04 7.19 7.19 2orsA1 LYS 491 H -0.62 0.43 -0.30 -0.55 8.42 7.37 2orsA1 LYS 491 HA 0.04 0.13 0.69 -0.75 4.32 4.43 2orsA1 LYS 491 HB2 -0.32 0.19 0.03 -0.04 1.87 1.73 2orsA1 LYS 491 HB3 -0.11 -0.03 0.03 -0.04 1.79 1.64 2orsA1 LYS 491 HG2 0.01 0.01 -0.02 -0.04 1.46 1.41 2orsA1 LYS 491 HG3 -0.55 -0.09 -0.07 -0.04 1.46 0.71 2orsA1 LYS 491 HD2 -0.27 -0.02 0.03 -0.04 1.69 1.38 2orsA1 LYS 491 HD3 -0.09 0.01 0.00 -0.04 1.68 1.56 2orsA1 LYS 491 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2orsA1 LYS 491 HE3 -0.08 -0.03 0.02 -0.04 2.99 2.86 2orsA1 THR 492 H -0.20 0.21 -0.27 -0.55 8.28 7.47 2orsA1 THR 492 HA -0.05 0.21 0.87 -0.75 4.39 4.67 2orsA1 THR 492 HB -0.08 -0.02 0.04 -0.04 4.32 4.22 2orsA1 THR 492 HG23 -0.12 -0.02 -0.18 -0.04 1.22 0.85 2orsA1 HIS 493 H 0.01 0.20 -0.05 -0.55 8.41 8.04 2orsA1 HIS 493 HA -0.10 0.05 0.38 -0.75 4.63 4.21 2orsA1 HIS 493 HB2 -0.10 0.05 0.04 -0.04 3.26 3.21 2orsA1 HIS 493 HB3 -0.10 -0.05 0.07 -0.04 3.20 3.08 2orsA1 HIS 493 HD2 -2.08 -0.08 -0.28 -0.04 6.97 4.49 2orsA1 HIS 493 HE1 -0.18 0.23 -0.30 -0.04 7.75 7.46 2orsA1 ILE 494 H -0.46 0.18 0.16 -0.55 8.25 7.59 2orsA1 ILE 494 HA -0.06 0.13 0.88 -0.75 4.18 4.37 2orsA1 ILE 494 HB -0.20 -0.01 0.15 -0.04 1.89 1.80 2orsA1 ILE 494 HG12 -0.03 0.02 -0.05 -0.04 1.49 1.39 2orsA1 ILE 494 HG13 -0.09 0.09 -0.02 -0.04 1.21 1.14 2orsA1 ILE 494 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 2orsA1 ILE 494 HD13 -0.04 -0.01 0.00 -0.04 0.88 0.79 2orsA1 TRP 495 H 0.30 0.15 0.10 -0.55 7.97 7.97 2orsA1 TRP 495 HA 0.04 0.03 0.41 -0.75 4.62 4.35 2orsA1 TRP 495 HB2 0.04 -0.01 0.10 -0.04 3.23 3.32 2orsA1 TRP 495 HB3 0.07 0.09 0.03 -0.04 3.23 3.38 2orsA1 TRP 495 HD1 0.12 0.02 0.06 -0.04 7.22 7.39 2orsA1 TRP 495 HE1 0.30 0.05 0.01 -0.04 10.20 10.52 2orsA1 TRP 495 HE3 0.09 -0.05 0.05 -0.04 7.59 7.64 2orsA1 TRP 495 HZ2 0.39 -0.03 -0.03 -0.04 7.44 7.74 2orsA1 TRP 495 HZ3 -0.07 0.03 0.01 -0.04 7.13 7.06 2orsA1 TRP 495 HH2 -0.12 -0.01 -0.04 -0.04 7.19 6.98 2orsA1 GLN 496 H 0.21 0.05 0.22 -0.55 8.47 8.41 2orsA1 GLN 496 HA 0.06 0.20 0.78 -0.75 4.36 4.65 2orsA1 GLN 496 HB2 0.03 -0.02 0.12 -0.04 2.15 2.24 2orsA1 GLN 496 HB3 -0.00 0.11 0.06 -0.04 2.02 2.15 2orsA1 GLN 496 HG2 0.10 -0.05 0.18 -0.04 2.40 2.59 2orsA1 GLN 496 HG3 0.07 -0.01 -0.08 -0.04 2.39 2.34 2orsA1 GLN 496 HE21 -0.03 0.03 0.03 -0.04 6.97 6.96 2orsA1 GLN 496 HE22 -0.02 0.03 0.04 -0.04 7.69 7.71 2orsA1 ASN 497 H 0.27 0.11 -0.02 -0.55 8.53 8.34 2orsA1 ASN 497 HA 0.07 0.19 0.29 -0.75 4.76 4.56 2orsA1 ASN 497 HB2 0.05 0.02 0.08 -0.04 2.88 2.99 2orsA1 ASN 497 HB3 0.06 0.12 -0.14 -0.04 2.79 2.79 2orsA1 ASN 497 HD21 0.09 0.05 0.03 -0.04 7.03 7.16 2orsA1 ASN 497 HD22 0.06 0.02 0.04 -0.04 7.74 7.82