============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 1 1.000 70.412 20.643 41.185 -99.200 -91.000 TRP 7 1.040 60.366 24.698 39.090 -99.200 -91.000 TRP6 7 1.020 59.557 22.722 38.073 -99.200 -91.000 HIS 8 0.900 62.718 27.081 31.175 -99.200 -91.000 HIS 9 0.900 56.272 26.921 36.070 -99.200 -91.000 HIS 10 0.900 59.185 34.279 37.960 -99.200 -91.000 TYR 14 0.840 51.961 23.355 47.863 -99.200 -91.000 TRP 15 1.040 48.674 15.681 44.788 -99.200 -91.000 TRP6 15 1.020 48.966 13.777 43.406 -99.200 -91.000 TYR 19 0.840 48.415 14.761 54.239 -99.200 -91.000 PHE 32 1.000 55.158 18.891 53.249 -99.200 -91.000 PHE 36 1.000 56.309 24.419 48.432 -99.200 -91.000 TRP 39 1.040 62.728 27.884 49.498 -99.200 -91.000 TRP6 39 1.020 65.034 28.421 49.404 -99.200 -91.000 PHE 47 1.000 56.986 28.240 46.017 -99.200 -91.000 TYR 51 0.840 44.068 19.689 46.881 -99.200 -91.000 PHE 61 1.000 55.321 13.041 54.659 -99.200 -91.000 HIS 66 0.900 60.486 6.345 47.694 -99.200 -91.000 TYR 70 0.840 66.796 7.555 41.975 -99.200 -91.000 PHE 72 1.000 62.983 8.517 50.894 -99.200 -91.000 HIS 81 0.900 64.434 10.530 47.073 -99.200 -91.000 PHE 83 1.000 63.741 12.626 42.073 -99.200 -91.000 HIS 94 0.900 59.483 11.170 45.771 -99.200 -91.000 PHE 95 1.000 59.587 15.989 52.499 -99.200 -91.000 TRP 101 1.040 59.290 12.685 58.540 -99.200 -91.000 TRP6 101 1.020 61.173 14.005 57.976 -99.200 -91.000 TYR 109 0.840 66.272 13.382 61.569 -99.200 -91.000 PHE 112 1.000 59.647 26.083 58.731 -99.200 -91.000 HIS 117 0.900 68.785 20.837 52.218 -99.200 -91.000 PHE 119 1.000 58.762 21.993 49.893 -99.200 -91.000 HIS 121 0.900 68.728 19.802 47.341 -99.200 -91.000 HIS 127 0.900 73.479 19.023 49.103 -99.200 -91.000 TYR 136 0.840 77.259 22.659 55.834 -99.200 -91.000 TYR 139 0.840 67.427 17.985 61.363 -99.200 -91.000 PHE 141 1.000 64.838 23.070 66.112 -99.200 -91.000 HIS 148 0.900 74.271 32.470 55.676 -99.200 -91.000 HIS 157 0.900 73.044 32.821 39.789 -99.200 -91.000 TYR 159 0.840 63.486 30.338 40.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ovxB1 PHE 110 HA -0.05 -0.13 0.21 -0.75 4.62 3.90 2ovxB1 PHE 110 HB2 -0.07 0.13 0.06 -0.04 3.15 3.22 2ovxB1 PHE 110 HB3 -0.07 -0.03 0.01 -0.04 3.06 2.93 2ovxB1 PHE 110 HD2 -0.08 0.15 -0.02 -0.04 7.28 7.28 2ovxB1 PHE 110 HE2 -0.10 0.04 -0.15 -0.04 7.38 7.13 2ovxB1 PHE 110 HZ -0.18 -0.01 -0.06 -0.04 7.32 7.03 2ovxB1 GLU 111 H 0.13 0.06 0.10 -0.55 8.60 8.35 2ovxB1 GLU 111 HA 0.03 -0.02 0.42 -0.75 4.29 3.97 2ovxB1 GLU 111 HB2 0.02 0.00 0.03 -0.04 2.09 2.10 2ovxB1 GLU 111 HB3 0.03 -0.01 0.14 -0.04 1.99 2.10 2ovxB1 GLU 111 HG2 0.06 -0.02 0.12 -0.04 2.34 2.46 2ovxB1 GLU 111 HG3 0.01 0.06 -0.00 -0.04 2.34 2.36 2ovxB1 GLY 112 H 0.02 0.07 0.20 -0.55 8.43 8.18 2ovxB1 GLY 112 HA2 0.01 -0.03 0.33 -0.51 4.01 3.82 2ovxB1 GLY 112 HA3 0.01 0.03 0.35 -0.51 4.01 3.89 2ovxB1 ASP 113 H 0.04 0.23 -0.20 -0.55 8.40 7.93 2ovxB1 ASP 113 HA 0.05 0.15 0.29 -0.75 4.63 4.36 2ovxB1 ASP 113 HB2 -0.02 0.03 -0.14 -0.04 2.71 2.54 2ovxB1 ASP 113 HB3 -0.05 0.06 0.15 -0.04 2.70 2.82 2ovxB1 LEU 114 H 0.04 0.12 -0.30 -0.55 8.37 7.69 2ovxB1 LEU 114 HA -0.07 -0.01 0.34 -0.75 4.35 3.85 2ovxB1 LEU 114 HB2 -0.05 -0.01 0.03 -0.04 1.64 1.56 2ovxB1 LEU 114 HB3 -0.20 -0.01 -0.02 -0.04 1.64 1.37 2ovxB1 LEU 114 HG -0.13 -0.07 -0.00 -0.04 1.64 1.41 2ovxB1 LEU 114 HD13 -0.31 -0.04 -0.06 -0.04 0.93 0.48 2ovxB1 LEU 114 HD23 -0.25 -0.02 -0.03 -0.04 0.89 0.55 2ovxB1 LYS 115 H -0.14 0.18 0.24 -0.55 8.42 8.15 2ovxB1 LYS 115 HA -0.22 0.13 0.48 -0.75 4.32 3.95 2ovxB1 LYS 115 HB2 -0.21 -0.07 0.16 -0.04 1.87 1.71 2ovxB1 LYS 115 HB3 -0.20 0.16 -0.19 -0.04 1.79 1.52 2ovxB1 LYS 115 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.34 2ovxB1 LYS 115 HG3 0.05 0.10 -0.19 -0.04 1.46 1.37 2ovxB1 LYS 115 HD2 -0.51 0.01 0.00 -0.04 1.69 1.15 2ovxB1 LYS 115 HD3 -0.20 0.09 0.01 -0.04 1.68 1.54 2ovxB1 LYS 115 HE2 -0.15 0.01 0.09 -0.04 2.99 2.90 2ovxB1 LYS 115 HE3 -0.05 -0.12 0.02 -0.04 2.99 2.80 2ovxB1 TRP 116 H 0.27 0.21 0.18 -0.55 7.97 8.07 2ovxB1 TRP 116 HA -0.04 0.02 0.57 -0.75 4.62 4.41 2ovxB1 TRP 116 HB2 -0.01 0.10 0.19 -0.04 3.23 3.46 2ovxB1 TRP 116 HB3 -0.37 -0.12 0.14 -0.04 3.23 2.84 2ovxB1 TRP 116 HD1 -0.02 0.02 0.14 -0.04 7.22 7.31 2ovxB1 TRP 116 HE1 0.02 0.23 0.09 -0.04 10.20 10.50 2ovxB1 TRP 116 HE3 0.11 -0.09 0.06 -0.04 7.59 7.63 2ovxB1 TRP 116 HZ2 0.04 0.13 0.02 -0.04 7.44 7.58 2ovxB1 TRP 116 HZ3 0.05 0.05 0.03 -0.04 7.13 7.21 2ovxB1 TRP 116 HH2 0.03 0.41 0.07 -0.04 7.19 7.66 2ovxB1 HIS 117 H 0.38 0.10 0.15 -0.55 8.41 8.49 2ovxB1 HIS 117 HA 0.14 0.26 0.76 -0.75 4.63 5.04 2ovxB1 HIS 117 HB2 0.18 -0.05 0.11 -0.04 3.26 3.46 2ovxB1 HIS 117 HB3 0.09 -0.04 0.20 -0.04 3.20 3.42 2ovxB1 HIS 117 HD2 0.05 0.17 -0.40 -0.04 6.97 6.74 2ovxB1 HIS 117 HE1 0.01 -0.05 0.01 -0.04 7.75 7.67 2ovxB1 HIS 118 H 0.15 0.25 -0.31 -0.55 8.41 7.95 2ovxB1 HIS 118 HA -0.02 0.13 0.62 -0.75 4.63 4.61 2ovxB1 HIS 118 HB2 -0.03 -0.09 0.06 -0.04 3.26 3.16 2ovxB1 HIS 118 HB3 0.03 0.08 -0.13 -0.04 3.20 3.13 2ovxB1 HIS 118 HD2 -0.17 0.02 -0.49 -0.04 6.97 6.29 2ovxB1 HIS 118 HE1 -0.26 0.07 0.01 -0.04 7.75 7.51 2ovxB1 HIS 119 H 0.02 0.10 0.12 -0.55 8.41 8.11 2ovxB1 HIS 119 HA -0.22 0.26 0.86 -0.75 4.63 4.77 2ovxB1 HIS 119 HB2 -0.04 -0.04 0.07 -0.04 3.26 3.21 2ovxB1 HIS 119 HB3 -0.11 0.14 -0.02 -0.04 3.20 3.17 2ovxB1 HIS 119 HD2 0.11 0.12 -0.39 -0.04 6.97 6.77 2ovxB1 HIS 119 HE1 0.07 0.00 -0.02 -0.04 7.75 7.76 2ovxB1 ASN 120 H 0.06 0.02 -0.01 -0.55 8.53 8.05 2ovxB1 ASN 120 HA -0.15 0.17 0.72 -0.75 4.76 4.74 2ovxB1 ASN 120 HB2 -0.06 0.02 0.07 -0.04 2.88 2.88 2ovxB1 ASN 120 HB3 -0.03 0.00 0.07 -0.04 2.79 2.80 2ovxB1 ASN 120 HD21 -0.05 -0.01 0.03 -0.04 7.03 6.96 2ovxB1 ASN 120 HD22 -0.04 0.01 0.02 -0.04 7.74 7.69 2ovxB1 ILE 121 H -0.43 0.53 0.07 -0.55 8.25 7.87 2ovxB1 ILE 121 HA -0.26 -0.01 0.42 -0.75 4.18 3.58 2ovxB1 ILE 121 HB -0.74 0.08 0.14 -0.04 1.89 1.33 2ovxB1 ILE 121 HG12 -0.87 -0.03 -0.03 -0.04 1.49 0.52 2ovxB1 ILE 121 HG13 -0.58 0.08 -0.04 -0.04 1.21 0.63 2ovxB1 ILE 121 HG23 -0.37 -0.01 -0.04 -0.04 0.93 0.48 2ovxB1 ILE 121 HD13 -0.38 0.01 0.03 -0.04 0.88 0.50 2ovxB1 THR 122 H -0.23 0.13 0.30 -0.55 8.28 7.93 2ovxB1 THR 122 HA -0.12 0.30 1.14 -0.75 4.39 4.96 2ovxB1 THR 122 HB -0.15 -0.00 0.05 -0.04 4.32 4.18 2ovxB1 THR 122 HG23 -0.13 0.04 -0.13 -0.04 1.22 0.96 2ovxB1 TYR 123 H -0.29 0.57 0.37 -0.55 8.29 8.39 2ovxB1 TYR 123 HA -0.03 0.25 0.95 -0.75 4.56 4.97 2ovxB1 TYR 123 HB2 -0.01 0.09 0.05 -0.04 3.06 3.15 2ovxB1 TYR 123 HB3 -0.30 0.03 -0.15 -0.04 2.98 2.52 2ovxB1 TYR 123 HD2 -0.19 -0.01 -0.30 -0.04 7.15 6.62 2ovxB1 TYR 123 HE2 0.04 0.02 -0.27 -0.04 6.85 6.60 2ovxB1 TRP 124 H 0.28 0.65 0.31 -0.55 7.97 8.66 2ovxB1 TRP 124 HA -0.22 0.29 0.96 -0.75 4.62 4.90 2ovxB1 TRP 124 HB2 -0.08 -0.03 -0.19 -0.04 3.23 2.89 2ovxB1 TRP 124 HB3 -0.00 -0.00 0.06 -0.04 3.23 3.24 2ovxB1 TRP 124 HD1 -0.13 0.09 -0.03 -0.04 7.22 7.12 2ovxB1 TRP 124 HE1 0.13 0.08 -0.12 -0.04 10.20 10.25 2ovxB1 TRP 124 HE3 0.03 0.09 -0.32 -0.04 7.59 7.35 2ovxB1 TRP 124 HZ2 0.08 0.05 -0.03 -0.04 7.44 7.50 2ovxB1 TRP 124 HZ3 0.04 0.01 -0.12 -0.04 7.13 7.03 2ovxB1 TRP 124 HH2 0.05 0.00 -0.04 -0.04 7.19 7.17 2ovxB1 ILE 125 H 0.14 0.25 0.09 -0.55 8.25 8.19 2ovxB1 ILE 125 HA -0.13 0.09 0.74 -0.75 4.18 4.13 2ovxB1 ILE 125 HB 0.10 -0.00 0.19 -0.04 1.89 2.14 2ovxB1 ILE 125 HG12 0.21 0.03 -0.06 -0.04 1.49 1.63 2ovxB1 ILE 125 HG13 0.33 -0.02 -0.04 -0.04 1.21 1.44 2ovxB1 ILE 125 HG23 -0.21 -0.01 -0.06 -0.04 0.93 0.61 2ovxB1 ILE 125 HD13 0.50 -0.00 -0.02 -0.04 0.88 1.31 2ovxB1 GLN 126 H -0.58 0.65 0.24 -0.55 8.47 8.24 2ovxB1 GLN 126 HA -1.19 0.01 0.38 -0.75 4.36 2.81 2ovxB1 GLN 126 HB2 -1.18 0.03 0.09 -0.04 2.15 1.05 2ovxB1 GLN 126 HB3 -0.48 -0.02 0.17 -0.04 2.02 1.64 2ovxB1 GLN 126 HG2 -0.41 -0.02 -0.07 -0.04 2.40 1.85 2ovxB1 GLN 126 HG3 -1.61 -0.04 -0.01 -0.04 2.39 0.69 2ovxB1 GLN 126 HE21 -0.13 0.01 -0.06 -0.04 6.97 6.74 2ovxB1 GLN 126 HE22 -0.67 -0.02 -0.07 -0.04 7.69 6.88 2ovxB1 ASN 127 H -0.23 0.19 0.04 -0.55 8.53 7.98 2ovxB1 ASN 127 HA 0.01 0.17 0.58 -0.75 4.76 4.77 2ovxB1 ASN 127 HB2 0.08 -0.06 0.22 -0.04 2.88 3.08 2ovxB1 ASN 127 HB3 -0.01 0.10 -0.15 -0.04 2.79 2.69 2ovxB1 ASN 127 HD21 0.13 0.51 0.18 -0.04 7.03 7.81 2ovxB1 ASN 127 HD22 0.08 -0.02 0.07 -0.04 7.74 7.83 2ovxB1 TYR 128 H 0.17 0.21 0.17 -0.55 8.29 8.29 2ovxB1 TYR 128 HA -0.12 0.20 0.93 -0.75 4.56 4.82 2ovxB1 TYR 128 HB2 -0.06 0.00 -0.04 -0.04 3.06 2.92 2ovxB1 TYR 128 HB3 -0.17 0.04 0.09 -0.04 2.98 2.90 2ovxB1 TYR 128 HD2 0.03 -0.03 -0.08 -0.04 7.15 7.02 2ovxB1 TYR 128 HE2 0.13 0.02 -0.05 -0.04 6.85 6.92 2ovxB1 SER 129 H -0.62 0.18 0.17 -0.55 8.46 7.65 2ovxB1 SER 129 HA -0.29 0.19 0.87 -0.75 4.49 4.51 2ovxB1 SER 129 HB2 -0.98 0.08 0.05 -0.04 3.95 3.06 2ovxB1 SER 129 HB3 -0.65 0.01 0.14 -0.04 3.93 3.39 2ovxB1 GLU 130 H -0.04 0.22 0.17 -0.55 8.60 8.40 2ovxB1 GLU 130 HA -0.04 0.14 0.48 -0.75 4.29 4.11 2ovxB1 GLU 130 HB2 -0.00 0.02 0.08 -0.04 2.09 2.15 2ovxB1 GLU 130 HB3 -0.01 0.03 0.13 -0.04 1.99 2.10 2ovxB1 GLU 130 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 2ovxB1 GLU 130 HG3 0.00 -0.00 0.05 -0.04 2.34 2.35 2ovxB1 ASP 131 H -0.02 -0.06 -0.45 -0.55 8.40 7.32 2ovxB1 ASP 131 HA 0.00 0.13 0.57 -0.75 4.63 4.58 2ovxB1 ASP 131 HB2 0.13 -0.08 0.08 -0.04 2.71 2.80 2ovxB1 ASP 131 HB3 0.07 0.28 0.16 -0.04 2.70 3.18 2ovxB1 LEU 132 H -0.05 0.30 -0.21 -0.55 8.37 7.86 2ovxB1 LEU 132 HA -0.02 0.22 0.81 -0.75 4.35 4.60 2ovxB1 LEU 132 HB2 -0.06 -0.08 -0.06 -0.04 1.64 1.40 2ovxB1 LEU 132 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.53 2ovxB1 LEU 132 HG 0.06 0.04 -0.60 -0.04 1.64 1.09 2ovxB1 LEU 132 HD13 0.03 -0.03 -0.23 -0.04 0.93 0.66 2ovxB1 LEU 132 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 2ovxB1 PRO 133 HA -0.08 0.14 0.49 -0.51 4.44 4.48 2ovxB1 PRO 133 HB2 -0.04 -0.19 0.05 -0.04 2.28 2.06 2ovxB1 PRO 133 HB3 -0.05 0.07 0.13 -0.04 2.02 2.13 2ovxB1 PRO 133 HG2 -0.03 0.07 0.08 -0.04 2.03 2.11 2ovxB1 PRO 133 HG3 -0.03 0.13 0.04 -0.04 2.03 2.12 2ovxB1 PRO 133 HD2 -0.03 0.02 0.19 -0.04 3.68 3.83 2ovxB1 PRO 133 HD3 -0.02 0.27 0.21 -0.04 3.65 4.06 2ovxB1 ARG 134 H -0.17 0.20 0.19 -0.55 8.46 8.13 2ovxB1 ARG 134 HA -0.39 0.12 0.38 -0.75 4.34 3.69 2ovxB1 ARG 134 HB2 -0.19 -0.00 0.07 -0.04 1.90 1.74 2ovxB1 ARG 134 HB3 -0.66 0.07 0.07 -0.04 1.80 1.24 2ovxB1 ARG 134 HG2 -0.21 -0.05 0.16 -0.04 1.67 1.52 2ovxB1 ARG 134 HG3 -0.28 0.07 0.06 -0.04 1.67 1.48 2ovxB1 ARG 134 HD2 -0.29 0.05 0.02 -0.04 3.22 2.95 2ovxB1 ARG 134 HD3 -1.17 0.02 0.01 -0.04 3.22 2.04 2ovxB1 ALA 135 H -0.06 0.11 -0.11 -0.55 8.40 7.80 2ovxB1 ALA 135 HA 0.04 0.10 0.38 -0.75 4.34 4.10 2ovxB1 ALA 135 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 2ovxB1 VAL 136 H -0.02 0.12 -0.40 -0.55 8.24 7.39 2ovxB1 VAL 136 HA -0.02 0.07 0.42 -0.75 4.13 3.86 2ovxB1 VAL 136 HB -0.03 0.15 0.06 -0.04 2.12 2.26 2ovxB1 VAL 136 HG13 -0.03 0.00 -0.10 -0.04 0.97 0.80 2ovxB1 VAL 136 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.90 2ovxB1 ILE 137 H 0.00 0.48 -0.17 -0.55 8.25 8.02 2ovxB1 ILE 137 HA -0.22 0.00 0.34 -0.75 4.18 3.55 2ovxB1 ILE 137 HB 0.35 0.11 0.15 -0.04 1.89 2.46 2ovxB1 ILE 137 HG12 -0.00 0.25 -0.12 -0.04 1.49 1.58 2ovxB1 ILE 137 HG13 0.15 -0.05 -0.03 -0.04 1.21 1.24 2ovxB1 ILE 137 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.79 2ovxB1 ILE 137 HD13 -0.14 -0.02 -0.05 -0.04 0.88 0.62 2ovxB1 ASP 138 H 0.18 0.68 0.01 -0.55 8.40 8.72 2ovxB1 ASP 138 HA 0.35 0.03 0.36 -0.75 4.63 4.62 2ovxB1 ASP 138 HB2 0.16 0.03 0.11 -0.04 2.71 2.97 2ovxB1 ASP 138 HB3 0.23 -0.01 -0.01 -0.04 2.70 2.88 2ovxB1 ASP 139 H 0.07 0.44 -0.30 -0.55 8.40 8.06 2ovxB1 ASP 139 HA 0.10 0.03 0.42 -0.75 4.63 4.42 2ovxB1 ASP 139 HB2 0.04 0.01 0.11 -0.04 2.71 2.83 2ovxB1 ASP 139 HB3 0.00 0.11 0.14 -0.04 2.70 2.91 2ovxB1 ALA 140 H -0.06 0.54 -0.17 -0.55 8.40 8.17 2ovxB1 ALA 140 HA -0.04 -0.02 0.40 -0.75 4.34 3.92 2ovxB1 ALA 140 HB3 -0.21 0.01 0.05 -0.04 1.41 1.22 2ovxB1 PHE 141 H -0.10 0.58 -0.14 -0.55 8.34 8.13 2ovxB1 PHE 141 HA 0.04 0.02 0.39 -0.75 4.62 4.32 2ovxB1 PHE 141 HB2 0.15 0.12 0.09 -0.04 3.15 3.48 2ovxB1 PHE 141 HB3 0.11 -0.01 -0.06 -0.04 3.06 3.06 2ovxB1 PHE 141 HD2 -0.05 -0.01 -0.09 -0.04 7.28 7.09 2ovxB1 PHE 141 HE2 -0.59 -0.00 -0.08 -0.04 7.38 6.67 2ovxB1 PHE 141 HZ -1.16 -0.03 -0.10 -0.04 7.32 5.99 2ovxB1 ALA 142 H 0.26 0.53 -0.14 -0.55 8.40 8.50 2ovxB1 ALA 142 HA 0.31 0.03 0.40 -0.75 4.34 4.32 2ovxB1 ALA 142 HB3 0.22 0.02 0.10 -0.04 1.41 1.70 2ovxB1 ARG 143 H 0.14 0.64 -0.13 -0.55 8.46 8.56 2ovxB1 ARG 143 HA 0.13 0.02 0.45 -0.75 4.34 4.18 2ovxB1 ARG 143 HB2 -0.04 0.09 0.16 -0.04 1.90 2.07 2ovxB1 ARG 143 HB3 -0.09 -0.06 0.01 -0.04 1.80 1.63 2ovxB1 ARG 143 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 2ovxB1 ARG 143 HG3 -0.00 0.14 0.07 -0.04 1.67 1.84 2ovxB1 ARG 143 HD2 -0.28 -0.03 -0.01 -0.04 3.22 2.86 2ovxB1 ARG 143 HD3 -0.10 -0.03 -0.02 -0.04 3.22 3.02 2ovxB1 ALA 144 H 0.29 0.50 -0.19 -0.55 8.40 8.46 2ovxB1 ALA 144 HA 0.11 -0.01 0.41 -0.75 4.34 4.10 2ovxB1 ALA 144 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 2ovxB1 PHE 145 H 0.16 0.54 -0.23 -0.55 8.34 8.27 2ovxB1 PHE 145 HA -0.13 0.06 0.41 -0.75 4.62 4.21 2ovxB1 PHE 145 HB2 -0.19 0.12 0.13 -0.04 3.15 3.16 2ovxB1 PHE 145 HB3 -0.68 -0.05 -0.08 -0.04 3.06 2.21 2ovxB1 PHE 145 HD2 -1.13 0.00 -0.13 -0.04 7.28 5.99 2ovxB1 PHE 145 HE2 -1.20 -0.00 -0.13 -0.04 7.38 6.01 2ovxB1 PHE 145 HZ -1.14 0.01 -0.11 -0.04 7.32 6.04 2ovxB1 ALA 146 H 0.20 0.50 -0.18 -0.55 8.40 8.37 2ovxB1 ALA 146 HA 0.21 -0.00 0.35 -0.75 4.34 4.14 2ovxB1 ALA 146 HB3 0.13 0.04 0.10 -0.04 1.41 1.64 2ovxB1 LEU 147 H 0.05 0.38 -0.48 -0.55 8.37 7.78 2ovxB1 LEU 147 HA -0.07 -0.01 0.39 -0.75 4.35 3.92 2ovxB1 LEU 147 HB2 -0.49 0.23 0.12 -0.04 1.64 1.46 2ovxB1 LEU 147 HB3 -0.52 -0.10 -0.01 -0.04 1.64 0.97 2ovxB1 LEU 147 HG 0.06 0.23 0.10 -0.04 1.64 1.99 2ovxB1 LEU 147 HD13 -0.41 -0.03 0.03 -0.04 0.93 0.48 2ovxB1 LEU 147 HD23 0.02 -0.04 0.03 -0.04 0.89 0.85 2ovxB1 TRP 148 H 0.10 0.34 -0.19 -0.55 7.97 7.66 2ovxB1 TRP 148 HA 0.11 0.04 0.51 -0.75 4.62 4.53 2ovxB1 TRP 148 HB2 0.14 0.11 0.07 -0.04 3.23 3.51 2ovxB1 TRP 148 HB3 0.21 0.00 -0.03 -0.04 3.23 3.37 2ovxB1 TRP 148 HD1 0.01 0.03 -0.00 -0.04 7.22 7.22 2ovxB1 TRP 148 HE1 0.00 0.28 0.04 -0.04 10.20 10.48 2ovxB1 TRP 148 HE3 0.10 0.02 -0.02 -0.04 7.59 7.65 2ovxB1 TRP 148 HZ2 -0.06 0.05 -0.07 -0.04 7.44 7.32 2ovxB1 TRP 148 HZ3 0.06 0.04 -0.06 -0.04 7.13 7.14 2ovxB1 TRP 148 HH2 -0.01 -0.11 -0.02 -0.04 7.19 7.00 2ovxB1 SER 149 H 0.42 0.45 -0.06 -0.55 8.46 8.72 2ovxB1 SER 149 HA 0.25 0.08 0.45 -0.75 4.49 4.51 2ovxB1 SER 149 HB2 0.18 0.15 0.12 -0.04 3.95 4.36 2ovxB1 SER 149 HB3 0.57 -0.11 -0.08 -0.04 3.93 4.28 2ovxB1 ALA 150 H 0.15 0.28 -0.57 -0.55 8.40 7.71 2ovxB1 ALA 150 HA 0.08 0.01 0.45 -0.75 4.34 4.13 2ovxB1 ALA 150 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 2ovxB1 VAL 151 H 0.13 0.29 -0.35 -0.55 8.24 7.75 2ovxB1 VAL 151 HA 0.07 0.19 0.97 -0.75 4.13 4.60 2ovxB1 VAL 151 HB 0.09 -0.05 0.18 -0.04 2.12 2.29 2ovxB1 VAL 151 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.79 2ovxB1 VAL 151 HG23 0.15 0.01 -0.01 -0.04 0.95 1.06 2ovxB1 THR 152 H 0.10 0.42 -0.15 -0.55 8.28 8.10 2ovxB1 THR 152 HA 0.07 0.16 0.69 -0.75 4.39 4.55 2ovxB1 THR 152 HB 0.01 -0.05 0.16 -0.04 4.32 4.40 2ovxB1 THR 152 HG23 0.21 0.01 -0.25 -0.04 1.22 1.15 2ovxB1 PRO 153 HA -0.02 0.15 0.57 -0.51 4.44 4.63 2ovxB1 PRO 153 HB2 0.02 -0.03 0.12 -0.04 2.28 2.34 2ovxB1 PRO 153 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 2ovxB1 PRO 153 HG2 -0.70 0.03 -0.02 -0.04 2.03 1.30 2ovxB1 PRO 153 HG3 -0.06 0.02 0.06 -0.04 2.03 2.01 2ovxB1 PRO 153 HD2 -0.05 0.09 0.24 -0.04 3.68 3.92 2ovxB1 PRO 153 HD3 0.00 0.15 0.13 -0.04 3.65 3.89 2ovxB1 LEU 154 H -0.16 -0.02 -0.58 -0.55 8.37 7.06 2ovxB1 LEU 154 HA -0.32 0.09 0.56 -0.75 4.35 3.93 2ovxB1 LEU 154 HB2 -0.12 -0.01 -0.06 -0.04 1.64 1.40 2ovxB1 LEU 154 HB3 -0.66 0.04 0.01 -0.04 1.64 0.98 2ovxB1 LEU 154 HG -0.47 -0.07 0.02 -0.04 1.64 1.08 2ovxB1 LEU 154 HD13 -0.38 0.02 -0.04 -0.04 0.93 0.49 2ovxB1 LEU 154 HD23 -0.75 -0.01 0.09 -0.04 0.89 0.18 2ovxB1 THR 155 H -0.44 0.58 0.43 -0.55 8.28 8.30 2ovxB1 THR 155 HA -0.12 0.17 0.82 -0.75 4.39 4.50 2ovxB1 THR 155 HB -0.06 -0.05 0.03 -0.04 4.32 4.20 2ovxB1 THR 155 HG23 -0.04 0.04 -0.16 -0.04 1.22 1.01 2ovxB1 PHE 156 H 0.07 0.19 0.10 -0.55 8.34 8.14 2ovxB1 PHE 156 HA -0.19 0.39 0.94 -0.75 4.62 5.01 2ovxB1 PHE 156 HB2 -0.12 -0.05 0.03 -0.04 3.15 2.97 2ovxB1 PHE 156 HB3 -0.61 -0.03 -0.11 -0.04 3.06 2.27 2ovxB1 PHE 156 HD2 -0.36 -0.03 -0.20 -0.04 7.28 6.65 2ovxB1 PHE 156 HE2 0.01 0.02 -0.16 -0.04 7.38 7.21 2ovxB1 PHE 156 HZ 0.03 0.04 -0.12 -0.04 7.32 7.22 2ovxB1 THR 157 H -0.05 0.73 0.32 -0.55 8.28 8.73 2ovxB1 THR 157 HA -0.00 0.13 0.99 -0.75 4.39 4.76 2ovxB1 THR 157 HB -0.10 0.02 0.04 -0.04 4.32 4.23 2ovxB1 THR 157 HG23 -0.07 0.01 -0.12 -0.04 1.22 1.01 2ovxB1 ARG 158 H -0.18 0.14 0.17 -0.55 8.46 8.05 2ovxB1 ARG 158 HA -1.24 0.16 0.76 -0.75 4.34 3.27 2ovxB1 ARG 158 HB2 -0.45 -0.02 0.10 -0.04 1.90 1.49 2ovxB1 ARG 158 HB3 -0.20 -0.04 0.17 -0.04 1.80 1.69 2ovxB1 ARG 158 HG2 -0.72 0.08 -0.11 -0.04 1.67 0.87 2ovxB1 ARG 158 HG3 -0.62 0.02 0.11 -0.04 1.67 1.14 2ovxB1 ARG 158 HD2 0.11 -0.02 0.01 -0.04 3.22 3.28 2ovxB1 ARG 158 HD3 0.05 -0.03 0.00 -0.04 3.22 3.20 2ovxB1 VAL 159 H -0.47 0.76 0.45 -0.55 8.24 8.43 2ovxB1 VAL 159 HA -0.12 0.18 0.83 -0.75 4.13 4.26 2ovxB1 VAL 159 HB -0.15 -0.16 0.13 -0.04 2.12 1.90 2ovxB1 VAL 159 HG13 -0.14 0.04 -0.22 -0.04 0.97 0.61 2ovxB1 VAL 159 HG23 -0.18 0.00 -0.19 -0.04 0.95 0.54 2ovxB1 TYR 160 H -0.10 0.11 0.09 -0.55 8.29 7.84 2ovxB1 TYR 160 HA -0.38 0.23 0.92 -0.75 4.56 4.58 2ovxB1 TYR 160 HB2 -0.15 -0.02 0.08 -0.04 3.06 2.93 2ovxB1 TYR 160 HB3 -0.05 0.03 0.19 -0.04 2.98 3.11 2ovxB1 TYR 160 HD2 0.08 -0.02 -0.09 -0.04 7.15 7.08 2ovxB1 TYR 160 HE2 0.07 0.02 -0.07 -0.04 6.85 6.83 2ovxB1 SER 161 H -0.71 0.19 0.02 -0.55 8.46 7.41 2ovxB1 SER 161 HA -1.63 0.25 0.69 -0.75 4.49 3.03 2ovxB1 SER 161 HB2 -0.38 -0.00 0.15 -0.04 3.95 3.67 2ovxB1 SER 161 HB3 -0.38 0.12 -0.18 -0.04 3.93 3.45 2ovxB1 ARG 162 H -0.42 0.20 0.12 -0.55 8.46 7.80 2ovxB1 ARG 162 HA 0.26 0.12 0.32 -0.75 4.34 4.29 2ovxB1 ARG 162 HB2 0.11 0.08 0.08 -0.04 1.90 2.12 2ovxB1 ARG 162 HB3 0.12 -0.01 0.11 -0.04 1.80 1.98 2ovxB1 ARG 162 HG2 -0.08 -0.08 0.05 -0.04 1.67 1.51 2ovxB1 ARG 162 HG3 -0.04 0.08 -0.30 -0.04 1.67 1.36 2ovxB1 ARG 162 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.13 2ovxB1 ARG 162 HD3 0.04 0.03 -0.03 -0.04 3.22 3.22 2ovxB1 ASP 163 H -0.18 -0.12 -0.68 -0.55 8.40 6.86 2ovxB1 ASP 163 HA -0.05 0.09 0.33 -0.75 4.63 4.24 2ovxB1 ASP 163 HB2 -0.15 -0.09 -0.08 -0.04 2.71 2.35 2ovxB1 ASP 163 HB3 -0.10 0.05 -0.05 -0.04 2.70 2.55 2ovxB1 ALA 164 H -0.06 0.30 -0.40 -0.55 8.40 7.69 2ovxB1 ALA 164 HA -0.08 -0.05 0.21 -0.75 4.34 3.66 2ovxB1 ALA 164 HB3 0.08 -0.02 -0.32 -0.04 1.41 1.11 2ovxB1 ASP 165 H -0.14 0.10 0.20 -0.55 8.40 8.01 2ovxB1 ASP 165 HA -0.11 0.15 0.57 -0.75 4.63 4.48 2ovxB1 ASP 165 HB2 -0.53 0.02 0.26 -0.04 2.71 2.42 2ovxB1 ASP 165 HB3 -1.60 0.07 0.11 -0.04 2.70 1.24 2ovxB1 ILE 166 H -0.01 0.42 0.22 -0.55 8.25 8.33 2ovxB1 ILE 166 HA 0.20 0.40 0.77 -0.75 4.18 4.79 2ovxB1 ILE 166 HB 0.10 -0.16 0.16 -0.04 1.89 1.94 2ovxB1 ILE 166 HG12 0.31 0.43 -0.00 -0.04 1.49 2.19 2ovxB1 ILE 166 HG13 0.02 -0.15 -0.13 -0.04 1.21 0.90 2ovxB1 ILE 166 HG23 0.13 0.02 -0.15 -0.04 0.93 0.88 2ovxB1 ILE 166 HD13 0.16 -0.03 -0.09 -0.04 0.88 0.88 2ovxB1 VAL 167 H 0.19 0.34 -0.00 -0.55 8.24 8.22 2ovxB1 VAL 167 HA 0.21 -0.00 0.80 -0.75 4.13 4.39 2ovxB1 VAL 167 HB 0.19 0.00 0.09 -0.04 2.12 2.36 2ovxB1 VAL 167 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.71 2ovxB1 VAL 167 HG23 0.34 0.03 -0.16 -0.04 0.95 1.13 2ovxB1 ILE 168 H -0.01 0.80 0.44 -0.55 8.25 8.92 2ovxB1 ILE 168 HA 0.09 0.40 0.95 -0.75 4.18 4.87 2ovxB1 ILE 168 HB -0.18 -0.09 0.18 -0.04 1.89 1.76 2ovxB1 ILE 168 HG12 0.04 0.06 -0.09 -0.04 1.49 1.46 2ovxB1 ILE 168 HG13 0.05 0.03 -0.23 -0.04 1.21 1.02 2ovxB1 ILE 168 HG23 -0.59 -0.01 -0.09 -0.04 0.93 0.20 2ovxB1 ILE 168 HD13 -0.37 -0.02 -0.13 -0.04 0.88 0.32 2ovxB1 GLN 169 H 0.08 0.56 0.39 -0.55 8.47 8.95 2ovxB1 GLN 169 HA -0.10 -0.02 0.78 -0.75 4.36 4.27 2ovxB1 GLN 169 HB2 -0.17 0.06 -0.27 -0.04 2.15 1.72 2ovxB1 GLN 169 HB3 -0.21 0.02 -0.09 -0.04 2.02 1.71 2ovxB1 GLN 169 HG2 -0.09 0.01 -0.44 -0.04 2.40 1.84 2ovxB1 GLN 169 HG3 -0.08 -0.02 -0.00 -0.04 2.39 2.24 2ovxB1 GLN 169 HE21 -0.08 0.01 -0.05 -0.04 6.97 6.81 2ovxB1 GLN 169 HE22 -0.15 -0.03 -0.08 -0.04 7.69 7.39 2ovxB1 PHE 170 H 0.19 0.15 0.10 -0.55 8.34 8.22 2ovxB1 PHE 170 HA 0.09 0.21 0.94 -0.75 4.62 5.11 2ovxB1 PHE 170 HB2 0.01 0.03 -0.08 -0.04 3.15 3.07 2ovxB1 PHE 170 HB3 0.05 -0.00 -0.05 -0.04 3.06 3.02 2ovxB1 PHE 170 HD2 -0.07 0.07 -0.25 -0.04 7.28 6.99 2ovxB1 PHE 170 HE2 -0.56 0.05 -0.05 -0.04 7.38 6.78 2ovxB1 PHE 170 HZ -0.50 -0.00 -0.05 -0.04 7.32 6.73 2ovxB1 GLY 171 H 0.16 0.64 0.39 -0.55 8.43 9.07 2ovxB1 GLY 171 HA2 0.14 0.15 0.64 -0.51 4.01 4.43 2ovxB1 GLY 171 HA3 0.05 0.08 0.21 -0.51 4.01 3.84 2ovxB1 VAL 172 H 0.17 0.37 0.07 -0.55 8.24 8.30 2ovxB1 VAL 172 HA 0.18 0.02 0.83 -0.75 4.13 4.42 2ovxB1 VAL 172 HB 0.10 -0.00 -0.01 -0.04 2.12 2.17 2ovxB1 VAL 172 HG13 0.11 -0.02 -0.26 -0.04 0.97 0.75 2ovxB1 VAL 172 HG23 0.10 0.02 -0.04 -0.04 0.95 0.99 2ovxB1 ALA 173 H 0.24 0.02 0.02 -0.55 8.40 8.14 2ovxB1 ALA 173 HA 0.19 0.37 0.34 -0.75 4.34 4.49 2ovxB1 ALA 173 HB3 0.11 0.06 0.03 -0.04 1.41 1.56 2ovxB1 GLU 174 H 0.10 0.11 0.21 -0.55 8.60 8.48 2ovxB1 GLU 174 HA 0.04 0.02 0.46 -0.75 4.29 4.05 2ovxB1 GLU 174 HB2 0.05 0.02 0.16 -0.04 2.09 2.27 2ovxB1 GLU 174 HB3 0.00 0.00 0.03 -0.04 1.99 1.98 2ovxB1 GLU 174 HG2 0.01 0.04 0.03 -0.04 2.34 2.37 2ovxB1 GLU 174 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 2ovxB1 HIS 175 H -0.30 0.13 0.03 -0.55 8.41 7.72 2ovxB1 HIS 175 HA 0.04 0.24 0.83 -0.75 4.63 4.98 2ovxB1 HIS 175 HB2 0.01 0.02 0.11 -0.04 3.26 3.37 2ovxB1 HIS 175 HB3 0.10 -0.03 -0.22 -0.04 3.20 3.01 2ovxB1 HIS 175 HD2 -0.18 0.00 -0.14 -0.04 6.97 6.61 2ovxB1 HIS 175 HE1 -0.60 0.32 -0.06 -0.04 7.75 7.37 2ovxB1 GLY 176 H -0.09 0.12 -0.08 -0.55 8.43 7.84 2ovxB1 GLY 176 HA2 -0.03 0.01 0.32 -0.51 4.01 3.80 2ovxB1 GLY 176 HA3 -0.02 0.24 0.85 -0.51 4.01 4.56 2ovxB1 ASP 177 H -0.17 0.11 -0.25 -0.55 8.40 7.54 2ovxB1 ASP 177 HA -0.01 0.17 0.55 -0.75 4.63 4.59 2ovxB1 ASP 177 HB2 0.21 -0.05 0.10 -0.04 2.71 2.93 2ovxB1 ASP 177 HB3 0.11 0.08 0.02 -0.04 2.70 2.87 2ovxB1 GLY 178 H -0.01 0.17 0.06 -0.55 8.43 8.10 2ovxB1 GLY 178 HA2 -0.20 0.16 0.53 -0.51 4.01 3.99 2ovxB1 GLY 178 HA3 -0.38 0.03 0.34 -0.51 4.01 3.49 2ovxB1 TYR 179 H 0.02 0.00 -0.73 -0.55 8.29 7.04 2ovxB1 TYR 179 HA -0.03 0.28 0.92 -0.75 4.56 4.97 2ovxB1 TYR 179 HB2 -0.13 -0.05 0.01 -0.04 3.06 2.85 2ovxB1 TYR 179 HB3 -0.10 0.07 -0.06 -0.04 2.98 2.86 2ovxB1 TYR 179 HD2 -0.02 -0.04 -0.11 -0.04 7.15 6.94 2ovxB1 TYR 179 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.74 2ovxB1 PRO 180 HA 0.11 0.15 0.25 -0.51 4.44 4.44 2ovxB1 PRO 180 HB2 0.07 0.07 -0.13 -0.04 2.28 2.26 2ovxB1 PRO 180 HB3 0.08 -0.12 -0.33 -0.04 2.02 1.61 2ovxB1 PRO 180 HG2 -0.01 0.04 -0.04 -0.04 2.03 1.98 2ovxB1 PRO 180 HG3 -0.03 -0.03 -0.09 -0.04 2.03 1.84 2ovxB1 PRO 180 HD2 -0.00 0.12 0.06 -0.04 3.68 3.81 2ovxB1 PRO 180 HD3 -0.10 0.25 -0.37 -0.04 3.65 3.39 2ovxB1 PHE 181 H 0.30 0.45 0.14 -0.55 8.34 8.67 2ovxB1 PHE 181 HA 0.14 0.18 0.54 -0.75 4.62 4.72 2ovxB1 PHE 181 HB2 0.06 -0.14 0.05 -0.04 3.15 3.08 2ovxB1 PHE 181 HB3 0.04 -0.04 0.08 -0.04 3.06 3.09 2ovxB1 PHE 181 HD2 -0.15 -0.00 -0.23 -0.04 7.28 6.85 2ovxB1 PHE 181 HE2 -0.47 -0.02 -0.36 -0.04 7.38 6.50 2ovxB1 PHE 181 HZ -0.62 0.08 -0.42 -0.04 7.32 6.33 2ovxB1 ASP 182 H 0.25 0.24 0.10 -0.55 8.40 8.44 2ovxB1 ASP 182 HA 0.12 0.19 0.87 -0.75 4.63 5.05 2ovxB1 ASP 182 HB2 0.07 0.00 0.17 -0.04 2.71 2.91 2ovxB1 ASP 182 HB3 0.11 0.02 -0.02 -0.04 2.70 2.77 2ovxB1 GLY 183 H 0.11 -0.10 -0.17 -0.55 8.43 7.73 2ovxB1 GLY 183 HA2 0.04 -0.09 0.30 -0.51 4.01 3.75 2ovxB1 GLY 183 HA3 0.03 0.12 0.48 -0.51 4.01 4.13 2ovxB1 LYS 184 H -0.00 0.04 0.12 -0.55 8.42 8.02 2ovxB1 LYS 184 HA -0.06 0.00 0.25 -0.75 4.32 3.76 2ovxB1 LYS 184 HB2 -0.02 -0.00 0.16 -0.04 1.87 1.97 2ovxB1 LYS 184 HB3 -0.01 -0.00 0.10 -0.04 1.79 1.84 2ovxB1 LYS 184 HG2 -0.03 -0.02 0.00 -0.04 1.46 1.37 2ovxB1 LYS 184 HG3 -0.02 0.00 -0.15 -0.04 1.46 1.25 2ovxB1 LYS 184 HD2 -0.06 -0.04 0.13 -0.04 1.69 1.67 2ovxB1 LYS 184 HD3 -0.05 0.08 0.09 -0.04 1.68 1.77 2ovxB1 LYS 184 HE2 -0.05 -0.03 0.03 -0.04 2.99 2.91 2ovxB1 LYS 184 HE3 -0.08 -0.06 0.06 -0.04 2.99 2.87 2ovxB1 ASP 185 H -0.08 -0.03 0.10 -0.55 8.40 7.84 2ovxB1 ASP 185 HA -0.07 -0.02 0.25 -0.75 4.63 4.04 2ovxB1 ASP 185 HB2 -0.00 0.24 -0.07 -0.04 2.71 2.84 2ovxB1 ASP 185 HB3 0.01 -0.17 0.21 -0.04 2.70 2.71 2ovxB1 GLY 186 H -0.01 0.03 0.13 -0.55 8.43 8.04 2ovxB1 GLY 186 HA2 0.00 -0.02 0.32 -0.51 4.01 3.81 2ovxB1 GLY 186 HA3 0.01 0.12 0.53 -0.51 4.01 4.16 2ovxB1 LEU 187 H 0.04 0.10 0.15 -0.55 8.37 8.12 2ovxB1 LEU 187 HA 0.00 0.06 0.55 -0.75 4.35 4.20 2ovxB1 LEU 187 HB2 0.15 -0.03 0.15 -0.04 1.64 1.86 2ovxB1 LEU 187 HB3 0.17 0.00 -0.05 -0.04 1.64 1.73 2ovxB1 LEU 187 HG 0.09 0.07 0.06 -0.04 1.64 1.82 2ovxB1 LEU 187 HD13 0.05 0.00 -0.04 -0.04 0.93 0.90 2ovxB1 LEU 187 HD23 0.14 0.01 -0.01 -0.04 0.89 0.99 2ovxB1 LEU 188 H -0.06 0.15 0.20 -0.55 8.37 8.10 2ovxB1 LEU 188 HA -0.24 0.16 0.70 -0.75 4.35 4.22 2ovxB1 LEU 188 HB2 -0.05 0.04 0.01 -0.04 1.64 1.60 2ovxB1 LEU 188 HB3 -0.18 -0.06 0.06 -0.04 1.64 1.42 2ovxB1 LEU 188 HG -0.23 0.09 0.02 -0.04 1.64 1.47 2ovxB1 LEU 188 HD13 -0.37 -0.01 -0.02 -0.04 0.93 0.48 2ovxB1 LEU 188 HD23 -0.97 0.01 -0.15 -0.04 0.89 -0.26 2ovxB1 ALA 189 H -0.01 0.25 0.15 -0.55 8.40 8.24 2ovxB1 ALA 189 HA -0.27 -0.00 0.41 -0.75 4.34 3.72 2ovxB1 ALA 189 HB3 -0.35 0.12 0.07 -0.04 1.41 1.20 2ovxB1 HIS 190 H -0.16 0.65 0.33 -0.55 8.41 8.68 2ovxB1 HIS 190 HA -0.14 0.10 0.55 -0.75 4.63 4.38 2ovxB1 HIS 190 HB2 -0.38 0.08 0.08 -0.04 3.26 3.00 2ovxB1 HIS 190 HB3 -0.06 0.06 -0.07 -0.04 3.20 3.10 2ovxB1 HIS 190 HD2 -0.06 0.01 -0.19 -0.04 6.97 6.68 2ovxB1 HIS 190 HE1 0.51 -0.06 -0.13 -0.04 7.75 8.03 2ovxB1 ALA 191 H -0.27 0.27 0.21 -0.55 8.40 8.06 2ovxB1 ALA 191 HA -0.19 0.24 0.94 -0.75 4.34 4.57 2ovxB1 ALA 191 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 2ovxB1 PHE 192 H 0.12 0.64 0.19 -0.55 8.34 8.73 2ovxB1 PHE 192 HA -0.24 0.17 0.91 -0.75 4.62 4.71 2ovxB1 PHE 192 HB2 -0.13 -0.03 0.20 -0.04 3.15 3.15 2ovxB1 PHE 192 HB3 -0.20 0.04 0.05 -0.04 3.06 2.91 2ovxB1 PHE 192 HD2 -0.25 0.10 -0.05 -0.04 7.28 7.03 2ovxB1 PHE 192 HE2 -0.60 -0.04 -0.14 -0.04 7.38 6.55 2ovxB1 PHE 192 HZ -0.44 -0.10 -0.13 -0.04 7.32 6.61 2ovxB1 PRO 193 HA -0.32 0.31 0.45 -0.51 4.44 4.38 2ovxB1 PRO 193 HB2 -0.74 0.11 -0.01 -0.04 2.28 1.59 2ovxB1 PRO 193 HB3 -1.66 0.05 0.06 -0.04 2.02 0.43 2ovxB1 PRO 193 HG2 -0.39 0.02 0.00 -0.04 2.03 1.62 2ovxB1 PRO 193 HG3 -0.74 -0.03 0.05 -0.04 2.03 1.27 2ovxB1 PRO 193 HD2 -0.18 -0.01 0.22 -0.04 3.68 3.67 2ovxB1 PRO 193 HD3 -0.46 0.15 0.14 -0.04 3.65 3.44 2ovxB1 PRO 194 HA -1.63 0.06 0.30 -0.51 4.44 2.66 2ovxB1 PRO 194 HB2 -0.74 -0.02 -0.27 -0.04 2.28 1.22 2ovxB1 PRO 194 HB3 -1.95 -0.06 -0.25 -0.04 2.02 -0.28 2ovxB1 PRO 194 HG2 -0.51 0.10 -0.30 -0.04 2.03 1.28 2ovxB1 PRO 194 HG3 -1.07 0.28 -0.02 -0.04 2.03 1.18 2ovxB1 PRO 194 HD2 -0.44 0.10 -0.06 -0.04 3.68 3.25 2ovxB1 PRO 194 HD3 -0.31 0.19 -0.02 -0.04 3.65 3.46 2ovxB1 GLY 195 H -0.94 0.29 0.10 -0.55 8.43 7.34 2ovxB1 GLY 195 HA2 -0.19 -0.04 0.29 -0.51 4.01 3.55 2ovxB1 GLY 195 HA3 -0.20 0.12 0.54 -0.51 4.01 3.96 2ovxB1 PRO 196 HA 0.11 0.19 0.65 -0.51 4.44 4.88 2ovxB1 PRO 196 HB2 0.02 -0.04 0.08 -0.04 2.28 2.30 2ovxB1 PRO 196 HB3 0.04 0.02 0.10 -0.04 2.02 2.13 2ovxB1 PRO 196 HG2 -0.02 -0.01 -0.00 -0.04 2.03 1.95 2ovxB1 PRO 196 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 2ovxB1 PRO 196 HD2 -0.06 0.12 0.22 -0.04 3.68 3.92 2ovxB1 PRO 196 HD3 -0.03 0.11 0.16 -0.04 3.65 3.85 2ovxB1 GLY 197 H 0.05 0.10 0.16 -0.55 8.43 8.19 2ovxB1 GLY 197 HA2 0.03 0.01 0.35 -0.51 4.01 3.89 2ovxB1 GLY 197 HA3 -0.01 -0.07 0.45 -0.51 4.01 3.87 2ovxB1 ILE 198 H -0.09 0.04 0.18 -0.55 8.25 7.84 2ovxB1 ILE 198 HA -0.07 0.06 0.38 -0.75 4.18 3.80 2ovxB1 ILE 198 HB -0.19 -0.06 0.10 -0.04 1.89 1.70 2ovxB1 ILE 198 HG12 -1.21 0.03 -0.02 -0.04 1.49 0.25 2ovxB1 ILE 198 HG13 -0.21 0.01 0.05 -0.04 1.21 1.02 2ovxB1 ILE 198 HG23 -0.46 -0.00 -0.13 -0.04 0.93 0.30 2ovxB1 ILE 198 HD13 -0.41 -0.02 -0.04 -0.04 0.88 0.37 2ovxB1 GLN 199 H -0.09 0.23 -0.40 -0.55 8.47 7.67 2ovxB1 GLN 199 HA -0.05 -0.10 0.29 -0.75 4.36 3.74 2ovxB1 GLN 199 HB2 -0.04 0.02 -0.52 -0.04 2.15 1.56 2ovxB1 GLN 199 HB3 -0.16 0.32 -0.32 -0.04 2.02 1.82 2ovxB1 GLN 199 HG2 -0.10 -0.06 0.01 -0.04 2.40 2.21 2ovxB1 GLN 199 HG3 -0.11 -0.06 -0.04 -0.04 2.39 2.13 2ovxB1 GLN 199 HE21 -0.05 -0.04 -0.04 -0.04 6.97 6.79 2ovxB1 GLN 199 HE22 -0.12 -0.09 -0.04 -0.04 7.69 7.41 2ovxB1 GLY 200 H 0.06 0.14 -0.27 -0.55 8.43 7.81 2ovxB1 GLY 200 HA2 0.20 0.15 0.30 -0.51 4.01 4.15 2ovxB1 GLY 200 HA3 0.55 0.09 0.49 -0.51 4.01 4.63 2ovxB1 ASP 201 H 0.17 0.41 -0.28 -0.55 8.40 8.15 2ovxB1 ASP 201 HA 0.19 -0.06 0.63 -0.75 4.63 4.64 2ovxB1 ASP 201 HB2 0.05 0.06 0.13 -0.04 2.71 2.91 2ovxB1 ASP 201 HB3 0.17 -0.02 0.09 -0.04 2.70 2.89 2ovxB1 ALA 202 H 0.17 0.56 0.22 -0.55 8.40 8.81 2ovxB1 ALA 202 HA -0.05 0.18 1.00 -0.75 4.34 4.72 2ovxB1 ALA 202 HB3 0.14 -0.01 -0.09 -0.04 1.41 1.41 2ovxB1 HIS 203 H -0.10 0.79 0.37 -0.55 8.41 8.92 2ovxB1 HIS 203 HA -0.02 0.27 1.11 -0.75 4.63 5.24 2ovxB1 HIS 203 HB2 -0.04 -0.02 0.06 -0.04 3.26 3.23 2ovxB1 HIS 203 HB3 0.09 -0.03 -0.04 -0.04 3.20 3.17 2ovxB1 HIS 203 HD2 0.11 0.13 -0.49 -0.04 6.97 6.67 2ovxB1 HIS 203 HE1 0.22 -0.07 -0.10 -0.04 7.75 7.76 2ovxB1 PHE 204 H 0.04 0.63 0.44 -0.55 8.34 8.90 2ovxB1 PHE 204 HA -0.27 0.18 1.10 -0.75 4.62 4.88 2ovxB1 PHE 204 HB2 -0.98 -0.08 0.05 -0.04 3.15 2.10 2ovxB1 PHE 204 HB3 -0.70 0.04 -0.02 -0.04 3.06 2.34 2ovxB1 PHE 204 HD2 -0.68 0.04 -0.12 -0.04 7.28 6.48 2ovxB1 PHE 204 HE2 -0.32 0.02 -0.23 -0.04 7.38 6.80 2ovxB1 PHE 204 HZ -0.47 0.03 -0.11 -0.04 7.32 6.73 2ovxB1 ASP 205 H -0.39 0.68 0.26 -0.55 8.40 8.41 2ovxB1 ASP 205 HA -0.80 0.18 0.62 -0.75 4.63 3.87 2ovxB1 ASP 205 HB2 -1.19 0.03 -0.08 -0.04 2.71 1.44 2ovxB1 ASP 205 HB3 -0.28 0.05 0.24 -0.04 2.70 2.66 2ovxB1 ASP 206 H 0.13 0.73 0.38 -0.55 8.40 9.09 2ovxB1 ASP 206 HA 0.58 0.14 0.52 -0.75 4.63 5.12 2ovxB1 ASP 206 HB2 0.30 0.00 0.05 -0.04 2.71 3.02 2ovxB1 ASP 206 HB3 0.16 -0.00 -0.04 -0.04 2.70 2.78 2ovxB1 ASP 207 H 0.01 0.05 -0.52 -0.55 8.40 7.39 2ovxB1 ASP 207 HA 0.01 0.12 0.59 -0.75 4.63 4.60 2ovxB1 ASP 207 HB2 -0.00 0.00 -0.06 -0.04 2.71 2.61 2ovxB1 ASP 207 HB3 -0.02 -0.05 -0.20 -0.04 2.70 2.40 2ovxB1 GLU 208 H -0.13 0.35 -0.25 -0.55 8.60 8.03 2ovxB1 GLU 208 HA -0.24 0.02 0.63 -0.75 4.29 3.95 2ovxB1 GLU 208 HB2 -1.39 0.04 -0.08 -0.04 2.09 0.63 2ovxB1 GLU 208 HB3 -0.73 -0.08 0.06 -0.04 1.99 1.19 2ovxB1 GLU 208 HG2 -0.26 0.06 0.11 -0.04 2.34 2.20 2ovxB1 GLU 208 HG3 -0.58 -0.00 0.10 -0.04 2.34 1.82 2ovxB1 LEU 209 H -0.25 0.10 0.13 -0.55 8.37 7.79 2ovxB1 LEU 209 HA -0.16 0.16 0.67 -0.75 4.35 4.26 2ovxB1 LEU 209 HB2 -0.12 0.05 0.06 -0.04 1.64 1.59 2ovxB1 LEU 209 HB3 -0.18 -0.12 0.20 -0.04 1.64 1.51 2ovxB1 LEU 209 HG -0.10 0.00 -0.35 -0.04 1.64 1.16 2ovxB1 LEU 209 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 2ovxB1 LEU 209 HD23 -0.09 -0.02 -0.13 -0.04 0.89 0.60 2ovxB1 TRP 210 H 0.01 0.17 0.11 -0.55 7.97 7.72 2ovxB1 TRP 210 HA 0.06 0.21 0.85 -0.75 4.62 4.99 2ovxB1 TRP 210 HB2 -0.01 -0.10 0.08 -0.04 3.23 3.17 2ovxB1 TRP 210 HB3 0.03 -0.00 -0.01 -0.04 3.23 3.20 2ovxB1 TRP 210 HD1 0.06 -0.06 -0.02 -0.04 7.22 7.16 2ovxB1 TRP 210 HE1 0.12 0.16 -0.36 -0.04 10.20 10.08 2ovxB1 TRP 210 HE3 0.08 0.12 -0.17 -0.04 7.59 7.58 2ovxB1 TRP 210 HZ2 -0.08 0.16 0.09 -0.04 7.44 7.57 2ovxB1 TRP 210 HZ3 0.06 0.00 -0.30 -0.04 7.13 6.85 2ovxB1 TRP 210 HH2 -0.08 -0.01 -0.09 -0.04 7.19 6.98 2ovxB1 SER 211 H 0.28 0.74 0.24 -0.55 8.46 9.17 2ovxB1 SER 211 HA 0.08 0.12 0.57 -0.75 4.49 4.51 2ovxB1 SER 211 HB2 0.00 0.01 -0.27 -0.04 3.95 3.64 2ovxB1 SER 211 HB3 0.00 0.12 -0.24 -0.04 3.93 3.78 2ovxB1 LEU 212 H 0.02 0.43 0.14 -0.55 8.37 8.42 2ovxB1 LEU 212 HA 0.16 -0.08 0.70 -0.75 4.35 4.38 2ovxB1 LEU 212 HB2 0.03 0.05 -0.02 -0.04 1.64 1.65 2ovxB1 LEU 212 HB3 0.07 -0.02 0.08 -0.04 1.64 1.72 2ovxB1 LEU 212 HG 0.05 0.00 -0.48 -0.04 1.64 1.18 2ovxB1 LEU 212 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.84 2ovxB1 LEU 212 HD23 0.12 -0.00 0.17 -0.04 0.89 1.13 2ovxB1 GLY 213 H 0.24 -0.00 0.12 -0.55 8.43 8.24 2ovxB1 GLY 213 HA2 0.26 -0.01 0.32 -0.51 4.01 4.07 2ovxB1 GLY 213 HA3 0.00 0.05 0.38 -0.51 4.01 3.94 2ovxB1 LYS 214 H -0.16 0.01 0.14 -0.55 8.42 7.86 2ovxB1 LYS 214 HA -0.78 0.06 0.40 -0.75 4.32 3.26 2ovxB1 LYS 214 HB2 -0.09 -0.01 0.06 -0.04 1.87 1.79 2ovxB1 LYS 214 HB3 -0.12 -0.02 0.08 -0.04 1.79 1.70 2ovxB1 LYS 214 HG2 0.10 0.04 0.02 -0.04 1.46 1.57 2ovxB1 LYS 214 HG3 0.11 -0.07 0.06 -0.04 1.46 1.52 2ovxB1 LYS 214 HD2 0.03 -0.00 0.02 -0.04 1.69 1.69 2ovxB1 LYS 214 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 2ovxB1 LYS 214 HE2 0.12 0.02 -0.00 -0.04 2.99 3.08 2ovxB1 LYS 214 HE3 0.14 -0.03 0.00 -0.04 2.99 3.07 2ovxB1 GLY 215 H -0.21 0.04 0.13 -0.55 8.43 7.85 2ovxB1 GLY 215 HA2 -0.11 -0.08 0.33 -0.51 4.01 3.65 2ovxB1 GLY 215 HA3 -0.12 0.24 0.87 -0.51 4.01 4.49 2ovxB1 GLN 391 H -0.09 0.04 0.13 -0.55 8.47 8.00 2ovxB1 GLN 391 HA -0.14 0.03 0.43 -0.75 4.36 3.92 2ovxB1 GLN 391 HB2 -0.08 0.01 0.08 -0.04 2.15 2.11 2ovxB1 GLN 391 HB3 -0.11 -0.01 0.06 -0.04 2.02 1.91 2ovxB1 GLN 391 HG2 -0.09 0.02 0.06 -0.04 2.40 2.35 2ovxB1 GLN 391 HG3 -0.08 -0.06 0.09 -0.04 2.39 2.31 2ovxB1 GLN 391 HE21 -0.05 0.01 0.02 -0.04 6.97 6.91 2ovxB1 GLN 391 HE22 -0.05 -0.00 0.02 -0.04 7.69 7.62 2ovxB1 GLY 392 H -0.25 0.00 0.13 -0.55 8.43 7.77 2ovxB1 GLY 392 HA2 -0.27 -0.06 0.38 -0.51 4.01 3.56 2ovxB1 GLY 392 HA3 -0.14 0.15 0.46 -0.51 4.01 3.97 2ovxB1 TYR 393 H -0.19 0.72 0.32 -0.55 8.29 8.59 2ovxB1 TYR 393 HA -0.26 0.14 0.72 -0.75 4.56 4.40 2ovxB1 TYR 393 HB2 -0.88 0.02 0.05 -0.04 3.06 2.21 2ovxB1 TYR 393 HB3 -0.37 0.02 -0.08 -0.04 2.98 2.50 2ovxB1 TYR 393 HD2 -1.44 -0.01 0.01 -0.04 7.15 5.67 2ovxB1 TYR 393 HE2 -0.34 -0.02 0.01 -0.04 6.85 6.46 2ovxB1 SER 394 H 0.52 0.16 0.06 -0.55 8.46 8.66 2ovxB1 SER 394 HA 0.30 0.27 0.34 -0.75 4.49 4.64 2ovxB1 SER 394 HB2 0.46 0.16 0.06 -0.04 3.95 4.59 2ovxB1 SER 394 HB3 0.56 0.03 0.18 -0.04 3.93 4.66 2ovxB1 LEU 395 H 0.30 0.74 0.41 -0.55 8.37 9.27 2ovxB1 LEU 395 HA 0.05 0.08 0.39 -0.75 4.35 4.11 2ovxB1 LEU 395 HB2 0.07 0.04 0.11 -0.04 1.64 1.82 2ovxB1 LEU 395 HB3 -0.04 0.00 0.09 -0.04 1.64 1.66 2ovxB1 LEU 395 HG -0.55 -0.01 -0.18 -0.04 1.64 0.85 2ovxB1 LEU 395 HD13 -1.12 -0.00 -0.02 -0.04 0.93 -0.25 2ovxB1 LEU 395 HD23 -0.46 0.00 -0.06 -0.04 0.89 0.34 2ovxB1 PHE 396 H 0.26 0.10 -0.08 -0.55 8.34 8.06 2ovxB1 PHE 396 HA -0.06 0.15 0.36 -0.75 4.62 4.30 2ovxB1 PHE 396 HB2 0.00 0.02 0.12 -0.04 3.15 3.24 2ovxB1 PHE 396 HB3 0.08 -0.10 0.13 -0.04 3.06 3.13 2ovxB1 PHE 396 HD2 0.02 0.03 0.02 -0.04 7.28 7.31 2ovxB1 PHE 396 HE2 -0.02 0.06 -0.31 -0.04 7.38 7.06 2ovxB1 PHE 396 HZ -0.05 0.05 -0.06 -0.04 7.32 7.22 2ovxB1 LEU 397 H 0.19 0.03 -0.16 -0.55 8.37 7.89 2ovxB1 LEU 397 HA -0.38 0.11 0.41 -0.75 4.35 3.73 2ovxB1 LEU 397 HB2 0.23 -0.03 0.11 -0.04 1.64 1.91 2ovxB1 LEU 397 HB3 -0.01 0.11 0.03 -0.04 1.64 1.73 2ovxB1 LEU 397 HG 0.16 -0.14 0.07 -0.04 1.64 1.69 2ovxB1 LEU 397 HD13 -0.11 0.05 0.10 -0.04 0.93 0.92 2ovxB1 LEU 397 HD23 -0.25 0.04 0.03 -0.04 0.89 0.66 2ovxB1 VAL 398 H 0.24 0.45 -0.20 -0.55 8.24 8.19 2ovxB1 VAL 398 HA 0.18 0.08 0.38 -0.75 4.13 4.02 2ovxB1 VAL 398 HB 0.29 0.03 0.06 -0.04 2.12 2.46 2ovxB1 VAL 398 HG13 0.28 -0.00 -0.20 -0.04 0.97 1.01 2ovxB1 VAL 398 HG23 0.51 0.02 -0.04 -0.04 0.95 1.40 2ovxB1 ALA 399 H -0.01 0.69 -0.15 -0.55 8.40 8.38 2ovxB1 ALA 399 HA -0.06 -0.01 0.30 -0.75 4.34 3.81 2ovxB1 ALA 399 HB3 -0.32 0.00 0.03 -0.04 1.41 1.08 2ovxB1 ALA 400 H -0.24 0.50 -0.27 -0.55 8.40 7.85 2ovxB1 ALA 400 HA 0.01 0.04 0.33 -0.75 4.34 3.96 2ovxB1 ALA 400 HB3 -0.31 0.02 0.10 -0.04 1.41 1.18 2ovxB1 HIS 401 H 0.08 0.43 -0.26 -0.55 8.41 8.12 2ovxB1 HIS 401 HA 0.12 0.00 0.33 -0.75 4.63 4.33 2ovxB1 HIS 401 HB2 0.03 0.08 0.10 -0.04 3.26 3.43 2ovxB1 HIS 401 HB3 0.04 0.08 0.16 -0.04 3.20 3.43 2ovxB1 HIS 401 HD2 0.14 -0.05 -0.37 -0.04 6.97 6.64 2ovxB1 HIS 401 HE1 0.08 0.01 -0.51 -0.04 7.75 7.28 2ovxB1 GLN 402 H 0.06 0.66 -0.06 -0.55 8.47 8.59 2ovxB1 GLN 402 HA 0.21 0.00 0.30 -0.75 4.36 4.12 2ovxB1 GLN 402 HB2 -0.21 0.06 0.03 -0.04 2.15 1.98 2ovxB1 GLN 402 HB3 -0.12 -0.04 -0.12 -0.04 2.02 1.70 2ovxB1 GLN 402 HG2 -0.05 0.24 -0.14 -0.04 2.40 2.41 2ovxB1 GLN 402 HG3 -0.66 -0.05 -0.19 -0.04 2.39 1.44 2ovxB1 GLN 402 HE21 0.07 0.00 -0.24 -0.04 6.97 6.76 2ovxB1 GLN 402 HE22 -0.11 0.03 -0.38 -0.04 7.69 7.19 2ovxB1 PHE 403 H -0.12 0.73 -0.25 -0.55 8.34 8.14 2ovxB1 PHE 403 HA -0.02 0.01 0.31 -0.75 4.62 4.16 2ovxB1 PHE 403 HB2 0.06 0.13 0.01 -0.04 3.15 3.31 2ovxB1 PHE 403 HB3 -0.14 -0.04 -0.06 -0.04 3.06 2.77 2ovxB1 PHE 403 HD2 -0.43 -0.02 -0.28 -0.04 7.28 6.51 2ovxB1 PHE 403 HE2 -0.56 0.01 -0.07 -0.04 7.38 6.72 2ovxB1 PHE 403 HZ -0.85 -0.09 -0.08 -0.04 7.32 6.25 2ovxB1 GLY 404 H 0.02 0.38 -0.48 -0.55 8.43 7.81 2ovxB1 GLY 404 HA2 -1.05 0.00 0.42 -0.51 4.01 2.87 2ovxB1 GLY 404 HA3 -0.36 0.03 0.28 -0.51 4.01 3.44 2ovxB1 HIS 405 H -0.17 0.36 -0.18 -0.55 8.41 7.87 2ovxB1 HIS 405 HA 0.06 0.38 0.46 -0.75 4.63 4.78 2ovxB1 HIS 405 HB2 -0.01 0.17 0.12 -0.04 3.26 3.50 2ovxB1 HIS 405 HB3 0.02 -0.05 -0.17 -0.04 3.20 2.95 2ovxB1 HIS 405 HD2 0.10 -0.11 -0.09 -0.04 6.97 6.83 2ovxB1 HIS 405 HE1 -0.58 -0.12 -0.13 -0.04 7.75 6.87 2ovxB1 ALA 406 H 0.15 0.43 -0.16 -0.55 8.40 8.27 2ovxB1 ALA 406 HA 0.10 0.23 0.32 -0.75 4.34 4.25 2ovxB1 ALA 406 HB3 0.25 0.01 0.01 -0.04 1.41 1.64 2ovxB1 LEU 407 H 0.01 0.28 -0.76 -0.55 8.37 7.36 2ovxB1 LEU 407 HA 0.32 0.06 0.82 -0.75 4.35 4.79 2ovxB1 LEU 407 HB2 -0.22 0.08 0.12 -0.04 1.64 1.57 2ovxB1 LEU 407 HB3 0.10 -0.08 0.16 -0.04 1.64 1.78 2ovxB1 LEU 407 HG 0.00 0.31 -0.03 -0.04 1.64 1.89 2ovxB1 LEU 407 HD13 -0.30 -0.05 -0.07 -0.04 0.93 0.47 2ovxB1 LEU 407 HD23 0.37 -0.01 -0.06 -0.04 0.89 1.15 2ovxB1 GLY 408 H 0.06 0.50 -0.20 -0.55 8.43 8.23 2ovxB1 GLY 408 HA2 0.09 -0.06 0.30 -0.51 4.01 3.83 2ovxB1 GLY 408 HA3 0.05 0.30 0.91 -0.51 4.01 4.75 2ovxB1 LEU 409 H 0.02 0.54 0.13 -0.55 8.37 8.52 2ovxB1 LEU 409 HA -0.04 0.11 0.73 -0.75 4.35 4.40 2ovxB1 LEU 409 HB2 -0.21 -0.02 -0.10 -0.04 1.64 1.27 2ovxB1 LEU 409 HB3 -0.10 0.01 -0.06 -0.04 1.64 1.45 2ovxB1 LEU 409 HG -0.12 0.08 -0.13 -0.04 1.64 1.43 2ovxB1 LEU 409 HD13 -0.16 -0.05 -0.01 -0.04 0.93 0.66 2ovxB1 LEU 409 HD23 0.03 0.01 -0.26 -0.04 0.89 0.63 2ovxB1 ASP 410 H -0.24 0.11 0.12 -0.55 8.40 7.85 2ovxB1 ASP 410 HA -0.48 0.14 0.69 -0.75 4.63 4.23 2ovxB1 ASP 410 HB2 -0.72 0.23 0.10 -0.04 2.71 2.28 2ovxB1 ASP 410 HB3 -0.29 0.02 0.05 -0.04 2.70 2.44 2ovxB1 HIS 411 H -0.18 0.06 0.13 -0.55 8.41 7.87 2ovxB1 HIS 411 HA -0.00 0.28 0.60 -0.75 4.63 4.76 2ovxB1 HIS 411 HB2 -0.04 -0.09 0.14 -0.04 3.26 3.23 2ovxB1 HIS 411 HB3 -0.03 0.08 0.06 -0.04 3.20 3.27 2ovxB1 HIS 411 HD2 0.20 0.15 -0.11 -0.04 6.97 7.16 2ovxB1 HIS 411 HE1 0.03 -0.04 0.01 -0.04 7.75 7.71 2ovxB1 SER 412 H 0.13 0.50 0.01 -0.55 8.46 8.56 2ovxB1 SER 412 HA 0.04 0.16 0.70 -0.75 4.49 4.63 2ovxB1 SER 412 HB2 0.05 0.08 -0.05 -0.04 3.95 3.99 2ovxB1 SER 412 HB3 0.10 -0.01 -0.23 -0.04 3.93 3.75 2ovxB1 SER 413 H 0.05 0.13 0.12 -0.55 8.46 8.21 2ovxB1 SER 413 HA 0.16 0.22 0.64 -0.75 4.49 4.76 2ovxB1 SER 413 HB2 0.05 0.00 0.11 -0.04 3.95 4.08 2ovxB1 SER 413 HB3 0.04 0.06 0.04 -0.04 3.93 4.02 2ovxB1 VAL 414 H 0.02 -0.01 -0.19 -0.55 8.24 7.51 2ovxB1 VAL 414 HA -0.14 0.21 0.64 -0.75 4.13 4.09 2ovxB1 VAL 414 HB -0.25 -0.09 0.12 -0.04 2.12 1.86 2ovxB1 VAL 414 HG13 -0.44 -0.04 -0.06 -0.04 0.97 0.39 2ovxB1 VAL 414 HG23 -0.08 0.00 0.00 -0.04 0.95 0.83 2ovxB1 PRO 415 HA -2.33 0.13 0.29 -0.51 4.44 2.02 2ovxB1 PRO 415 HB2 -0.32 -0.03 0.02 -0.04 2.28 1.91 2ovxB1 PRO 415 HB3 -0.50 0.05 0.05 -0.04 2.02 1.58 2ovxB1 PRO 415 HG2 -0.19 0.01 0.09 -0.04 2.03 1.90 2ovxB1 PRO 415 HG3 -0.36 0.10 0.07 -0.04 2.03 1.80 2ovxB1 PRO 415 HD2 -0.21 0.00 0.22 -0.04 3.68 3.64 2ovxB1 PRO 415 HD3 -0.17 0.52 0.49 -0.04 3.65 4.45 2ovxB1 GLU 416 H -0.30 -0.00 -0.33 -0.55 8.60 7.42 2ovxB1 GLU 416 HA -0.13 0.24 0.64 -0.75 4.29 4.28 2ovxB1 GLU 416 HB2 0.12 0.01 0.07 -0.04 2.09 2.25 2ovxB1 GLU 416 HB3 -0.04 0.03 0.03 -0.04 1.99 1.97 2ovxB1 GLU 416 HG2 -0.31 -0.07 -0.08 -0.04 2.34 1.84 2ovxB1 GLU 416 HG3 0.15 -0.00 -0.02 -0.04 2.34 2.43 2ovxB1 ALA 417 H -0.24 0.56 -0.28 -0.55 8.40 7.89 2ovxB1 ALA 417 HA -0.01 -0.01 0.62 -0.75 4.34 4.18 2ovxB1 ALA 417 HB3 -0.10 -0.02 0.05 -0.04 1.41 1.31 2ovxB1 LEU 418 H 0.05 -0.03 0.26 -0.55 8.37 8.11 2ovxB1 LEU 418 HA 0.05 0.19 0.50 -0.75 4.35 4.34 2ovxB1 LEU 418 HB2 -0.05 0.28 0.11 -0.04 1.64 1.94 2ovxB1 LEU 418 HB3 0.04 -0.14 0.12 -0.04 1.64 1.62 2ovxB1 LEU 418 HG 0.15 0.02 -0.26 -0.04 1.64 1.50 2ovxB1 LEU 418 HD13 -0.00 0.03 0.08 -0.04 0.93 1.00 2ovxB1 LEU 418 HD23 -0.16 -0.03 -0.21 -0.04 0.89 0.44 2ovxB1 MET 419 H 0.12 -0.08 -0.14 -0.55 8.47 7.82 2ovxB1 MET 419 HA -0.03 0.21 0.46 -0.75 4.52 4.41 2ovxB1 MET 419 HB2 0.08 -0.14 0.02 -0.04 2.15 2.07 2ovxB1 MET 419 HB3 -0.00 0.18 0.14 -0.04 2.03 2.31 2ovxB1 MET 419 HG2 0.21 -0.16 -0.00 -0.04 2.63 2.63 2ovxB1 MET 419 HG3 0.01 0.11 -0.04 -0.04 2.56 2.60 2ovxB1 MET 419 HE3 -0.89 0.05 -0.16 -0.04 2.10 1.06 2ovxB1 TYR 420 H 0.23 0.33 -0.83 -0.55 8.29 7.48 2ovxB1 TYR 420 HA -0.01 0.19 0.47 -0.75 4.56 4.46 2ovxB1 TYR 420 HB2 -0.04 -0.01 -0.05 -0.04 3.06 2.92 2ovxB1 TYR 420 HB3 -0.03 0.13 0.05 -0.04 2.98 3.09 2ovxB1 TYR 420 HD2 -0.04 0.04 -0.34 -0.04 7.15 6.76 2ovxB1 TYR 420 HE2 -0.04 -0.01 -0.14 -0.04 6.85 6.63 2ovxB1 PRO 421 HA -0.32 0.09 0.39 -0.51 4.44 4.09 2ovxB1 PRO 421 HB2 -0.45 -0.03 0.20 -0.04 2.28 1.96 2ovxB1 PRO 421 HB3 -1.63 0.02 0.10 -0.04 2.02 0.48 2ovxB1 PRO 421 HG2 -0.58 -0.00 0.05 -0.04 2.03 1.46 2ovxB1 PRO 421 HG3 -0.43 0.00 0.07 -0.04 2.03 1.64 2ovxB1 PRO 421 HD2 -0.74 0.14 0.16 -0.04 3.68 3.20 2ovxB1 PRO 421 HD3 -0.32 0.14 0.26 -0.04 3.65 3.69 2ovxB1 MET 422 H -0.10 0.78 0.09 -0.55 8.47 8.69 2ovxB1 MET 422 HA -0.04 0.01 0.58 -0.75 4.52 4.32 2ovxB1 MET 422 HB2 -0.10 0.06 -0.27 -0.04 2.15 1.81 2ovxB1 MET 422 HB3 0.18 0.03 -0.15 -0.04 2.03 2.05 2ovxB1 MET 422 HG2 0.08 0.11 -0.35 -0.04 2.63 2.43 2ovxB1 MET 422 HG3 0.05 -0.05 0.03 -0.04 2.56 2.54 2ovxB1 MET 422 HE3 0.08 0.00 -0.13 -0.04 2.10 2.02 2ovxB1 TYR 423 H 0.15 0.10 0.11 -0.55 8.29 8.10 2ovxB1 TYR 423 HA 0.04 0.15 0.64 -0.75 4.56 4.65 2ovxB1 TYR 423 HB2 0.06 -0.00 0.07 -0.04 3.06 3.15 2ovxB1 TYR 423 HB3 0.17 -0.01 0.12 -0.04 2.98 3.22 2ovxB1 TYR 423 HD2 0.15 0.03 -0.14 -0.04 7.15 7.15 2ovxB1 TYR 423 HE2 0.17 0.02 -0.03 -0.04 6.85 6.97 2ovxB1 ARG 424 H -0.61 0.27 0.10 -0.55 8.46 7.67 2ovxB1 ARG 424 HA -0.11 0.03 0.60 -0.75 4.34 4.11 2ovxB1 ARG 424 HB2 -0.03 0.07 -0.19 -0.04 1.90 1.71 2ovxB1 ARG 424 HB3 -0.10 0.09 -0.04 -0.04 1.80 1.71 2ovxB1 ARG 424 HG2 -0.04 0.00 -0.11 -0.04 1.67 1.48 2ovxB1 ARG 424 HG3 -0.04 -0.03 -0.08 -0.04 1.67 1.48 2ovxB1 ARG 424 HD2 -0.11 0.06 -0.12 -0.04 3.22 3.01 2ovxB1 ARG 424 HD3 -0.14 -0.07 -0.80 -0.04 3.22 2.17 2ovxB1 PHE 425 H 0.02 0.13 0.09 -0.55 8.34 8.02 2ovxB1 PHE 425 HA -0.19 0.09 0.73 -0.75 4.62 4.50 2ovxB1 PHE 425 HB2 0.09 -0.02 0.08 -0.04 3.15 3.25 2ovxB1 PHE 425 HB3 0.01 -0.01 0.12 -0.04 3.06 3.14 2ovxB1 PHE 425 HD2 0.07 -0.06 -0.15 -0.04 7.28 7.10 2ovxB1 PHE 425 HE2 0.07 -0.11 -0.10 -0.04 7.38 7.19 2ovxB1 PHE 425 HZ 0.05 -0.08 -0.10 -0.04 7.32 7.14 2ovxB1 THR 426 H -0.74 0.33 0.27 -0.55 8.28 7.59 2ovxB1 THR 426 HA -0.22 0.05 0.67 -0.75 4.39 4.14 2ovxB1 THR 426 HB -0.15 0.02 -0.24 -0.04 4.32 3.90 2ovxB1 THR 426 HG23 -0.19 0.06 -0.13 -0.04 1.22 0.92 2ovxB1 GLU 427 H -0.15 0.07 0.11 -0.55 8.60 8.09 2ovxB1 GLU 427 HA -0.20 0.14 0.72 -0.75 4.29 4.20 2ovxB1 GLU 427 HB2 -0.04 0.01 0.06 -0.04 2.09 2.09 2ovxB1 GLU 427 HB3 -0.02 -0.08 0.16 -0.04 1.99 2.01 2ovxB1 GLU 427 HG2 0.08 -0.00 -0.02 -0.04 2.34 2.36 2ovxB1 GLU 427 HG3 0.05 -0.03 -0.04 -0.04 2.34 2.28 2ovxB1 GLY 428 H -0.04 0.01 0.11 -0.55 8.43 7.96 2ovxB1 GLY 428 HA2 -0.03 -0.02 0.33 -0.51 4.01 3.78 2ovxB1 GLY 428 HA3 -0.05 0.19 0.60 -0.51 4.01 4.24 2ovxB1 PRO 429 HA -0.02 0.05 0.43 -0.51 4.44 4.39 2ovxB1 PRO 429 HB2 -0.06 0.08 0.10 -0.04 2.28 2.36 2ovxB1 PRO 429 HB3 -0.05 0.03 0.09 -0.04 2.02 2.06 2ovxB1 PRO 429 HG2 -0.04 0.03 0.09 -0.04 2.03 2.08 2ovxB1 PRO 429 HG3 -0.02 0.02 0.09 -0.04 2.03 2.07 2ovxB1 PRO 429 HD2 -0.04 0.13 0.17 -0.04 3.68 3.90 2ovxB1 PRO 429 HD3 -0.03 0.03 0.20 -0.04 3.65 3.81 2ovxB1 PRO 430 HA -0.11 0.14 0.41 -0.51 4.44 4.37 2ovxB1 PRO 430 HB2 -0.25 -0.02 0.07 -0.04 2.28 2.04 2ovxB1 PRO 430 HB3 -0.25 0.01 0.08 -0.04 2.02 1.82 2ovxB1 PRO 430 HG2 -0.04 -0.02 0.06 -0.04 2.03 1.99 2ovxB1 PRO 430 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 2ovxB1 PRO 430 HD2 -0.02 0.05 0.21 -0.04 3.68 3.88 2ovxB1 PRO 430 HD3 0.03 0.14 0.22 -0.04 3.65 4.00 2ovxB1 LEU 431 H -0.16 0.09 -0.15 -0.55 8.37 7.60 2ovxB1 LEU 431 HA -0.15 -0.02 0.64 -0.75 4.35 4.06 2ovxB1 LEU 431 HB2 -0.16 0.01 0.04 -0.04 1.64 1.50 2ovxB1 LEU 431 HB3 -0.16 -0.02 -0.04 -0.04 1.64 1.38 2ovxB1 LEU 431 HG -0.42 -0.02 -0.02 -0.04 1.64 1.14 2ovxB1 LEU 431 HD13 -0.42 0.02 -0.15 -0.04 0.93 0.35 2ovxB1 LEU 431 HD23 -0.97 -0.01 -0.15 -0.04 0.89 -0.28 2ovxB1 HIS 432 H 0.07 -0.06 0.31 -0.55 8.41 8.19 2ovxB1 HIS 432 HA -0.04 0.27 0.65 -0.75 4.63 4.75 2ovxB1 HIS 432 HB2 -0.04 0.40 0.07 -0.04 3.26 3.65 2ovxB1 HIS 432 HB3 -0.01 -0.24 0.17 -0.04 3.20 3.07 2ovxB1 HIS 432 HD2 -0.05 0.20 -0.12 -0.04 6.97 6.95 2ovxB1 HIS 432 HE1 -0.02 0.08 0.01 -0.04 7.75 7.77 2ovxB1 LYS 433 H -0.61 0.23 0.15 -0.55 8.42 7.64 2ovxB1 LYS 433 HA -0.01 0.14 0.38 -0.75 4.32 4.08 2ovxB1 LYS 433 HB2 -0.07 -0.03 0.10 -0.04 1.87 1.82 2ovxB1 LYS 433 HB3 0.00 0.06 0.06 -0.04 1.79 1.87 2ovxB1 LYS 433 HG2 -0.09 0.06 0.06 -0.04 1.46 1.45 2ovxB1 LYS 433 HG3 -0.25 -0.01 0.11 -0.04 1.46 1.27 2ovxB1 LYS 433 HD2 -0.08 -0.01 0.03 -0.04 1.69 1.58 2ovxB1 LYS 433 HD3 -0.04 0.02 0.02 -0.04 1.68 1.65 2ovxB1 LYS 433 HE2 -0.06 0.03 0.02 -0.04 2.99 2.94 2ovxB1 LYS 433 HE3 -0.10 0.00 0.02 -0.04 2.99 2.88 2ovxB1 ASP 434 H 0.80 0.03 -0.33 -0.55 8.40 8.35 2ovxB1 ASP 434 HA 0.11 0.16 0.46 -0.75 4.63 4.61 2ovxB1 ASP 434 HB2 0.04 0.02 0.06 -0.04 2.71 2.80 2ovxB1 ASP 434 HB3 -0.01 -0.07 0.04 -0.04 2.70 2.62 2ovxB1 ASP 435 H 0.17 0.13 -0.17 -0.55 8.40 7.98 2ovxB1 ASP 435 HA 0.20 0.11 0.48 -0.75 4.63 4.66 2ovxB1 ASP 435 HB2 0.05 0.13 0.18 -0.04 2.71 3.03 2ovxB1 ASP 435 HB3 0.20 0.12 0.05 -0.04 2.70 3.04 2ovxB1 VAL 436 H 0.10 0.38 -0.13 -0.55 8.24 8.04 2ovxB1 VAL 436 HA 0.18 0.10 0.38 -0.75 4.13 4.04 2ovxB1 VAL 436 HB 0.06 0.04 0.09 -0.04 2.12 2.27 2ovxB1 VAL 436 HG13 0.07 0.02 -0.03 -0.04 0.97 0.99 2ovxB1 VAL 436 HG23 0.01 0.05 -0.08 -0.04 0.95 0.89 2ovxB1 ASN 437 H 0.10 0.41 -0.19 -0.55 8.53 8.31 2ovxB1 ASN 437 HA 0.10 0.06 0.38 -0.75 4.76 4.54 2ovxB1 ASN 437 HB2 0.07 0.03 0.14 -0.04 2.88 3.07 2ovxB1 ASN 437 HB3 0.05 -0.01 0.01 -0.04 2.79 2.80 2ovxB1 ASN 437 HD21 0.05 -0.10 -0.06 -0.04 7.03 6.88 2ovxB1 ASN 437 HD22 0.06 -0.10 -0.04 -0.04 7.74 7.62 2ovxB1 GLY 438 H 0.13 0.35 -0.30 -0.55 8.43 8.06 2ovxB1 GLY 438 HA2 0.08 0.03 0.42 -0.51 4.01 4.02 2ovxB1 GLY 438 HA3 0.10 0.03 0.34 -0.51 4.01 3.96 2ovxB1 ILE 439 H 0.26 0.57 0.02 -0.55 8.25 8.55 2ovxB1 ILE 439 HA 0.18 0.10 0.43 -0.75 4.18 4.14 2ovxB1 ILE 439 HB 0.45 -0.04 0.10 -0.04 1.89 2.36 2ovxB1 ILE 439 HG12 0.44 -0.03 -0.01 -0.04 1.49 1.85 2ovxB1 ILE 439 HG13 0.35 -0.02 -0.02 -0.04 1.21 1.48 2ovxB1 ILE 439 HG23 0.40 0.03 -0.01 -0.04 0.93 1.31 2ovxB1 ILE 439 HD13 -0.04 0.01 0.03 -0.04 0.88 0.84 2ovxB1 ARG 440 H 0.19 0.50 -0.19 -0.55 8.46 8.41 2ovxB1 ARG 440 HA 0.16 0.08 0.54 -0.75 4.34 4.36 2ovxB1 ARG 440 HB2 0.13 0.06 0.15 -0.04 1.90 2.20 2ovxB1 ARG 440 HB3 0.10 -0.07 0.01 -0.04 1.80 1.81 2ovxB1 ARG 440 HG2 0.11 0.01 0.14 -0.04 1.67 1.89 2ovxB1 ARG 440 HG3 0.15 -0.00 0.11 -0.04 1.67 1.88 2ovxB1 ARG 440 HD2 0.09 -0.10 -0.06 -0.04 3.22 3.11 2ovxB1 ARG 440 HD3 0.07 -0.08 0.01 -0.04 3.22 3.18 2ovxB1 HIS 441 H 0.20 0.30 -0.38 -0.55 8.41 7.99 2ovxB1 HIS 441 HA 0.02 -0.07 0.42 -0.75 4.63 4.25 2ovxB1 HIS 441 HB2 0.03 -0.02 0.16 -0.04 3.26 3.39 2ovxB1 HIS 441 HB3 0.02 0.29 0.23 -0.04 3.20 3.69 2ovxB1 HIS 441 HD2 -0.03 0.07 -0.08 -0.04 6.97 6.89 2ovxB1 HIS 441 HE1 -0.01 -0.09 0.00 -0.04 7.75 7.62 2ovxB1 LEU 442 H 0.04 0.20 -0.35 -0.55 8.37 7.71 2ovxB1 LEU 442 HA -0.33 0.06 0.58 -0.75 4.35 3.90 2ovxB1 LEU 442 HB2 -0.25 0.05 0.15 -0.04 1.64 1.55 2ovxB1 LEU 442 HB3 -0.82 -0.02 0.01 -0.04 1.64 0.76 2ovxB1 LEU 442 HG 0.04 0.02 0.01 -0.04 1.64 1.66 2ovxB1 LEU 442 HD13 -0.00 0.02 -0.07 -0.04 0.93 0.84 2ovxB1 LEU 442 HD23 -0.10 0.00 -0.08 -0.04 0.89 0.68 2ovxB1 TYR 443 H 0.09 0.47 -0.01 -0.55 8.29 8.29 2ovxB1 TYR 443 HA 0.05 0.24 0.82 -0.75 4.56 4.91 2ovxB1 TYR 443 HB2 -0.02 0.03 0.11 -0.04 3.06 3.13 2ovxB1 TYR 443 HB3 -0.19 -0.09 0.06 -0.04 2.98 2.71 2ovxB1 TYR 443 HD2 0.09 0.06 0.02 -0.04 7.15 7.28 2ovxB1 TYR 443 HE2 0.11 0.09 0.08 -0.04 6.85 7.09