============================================================================= 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 30.743 13.957 41.544 -99.200 -91.000 TRP 7 1.040 35.310 0.954 35.179 -99.200 -91.000 TRP6 7 1.020 36.889 2.677 34.811 -99.200 -91.000 HIS 8 0.900 34.227 0.179 26.035 -99.200 -91.000 HIS 9 0.900 39.577 -1.796 32.218 -99.200 -91.000 HIS 10 0.900 34.114 -7.576 32.163 -99.200 -91.000 TYR 14 0.840 42.193 -1.766 45.164 -99.200 -91.000 TRP 15 1.040 48.155 4.699 44.341 -99.200 -91.000 TRP6 15 1.020 48.298 6.982 43.743 -99.200 -91.000 TYR 19 0.840 46.486 4.146 53.651 -99.200 -91.000 PHE 32 1.000 39.416 2.226 51.004 -99.200 -91.000 PHE 36 1.000 37.717 -1.708 44.844 -99.200 -91.000 TRP 39 1.040 30.553 -3.455 44.304 -99.200 -91.000 TRP6 39 1.020 28.220 -3.344 43.898 -99.200 -91.000 PHE 47 1.000 36.511 -4.602 41.513 -99.200 -91.000 TYR 51 0.840 51.003 -0.850 46.168 -99.200 -91.000 PHE 61 1.000 40.284 7.624 53.529 -99.200 -91.000 HIS 66 0.900 37.896 16.736 47.571 -99.200 -91.000 TYR 70 0.840 31.360 18.503 41.358 -99.200 -91.000 PHE 72 1.000 34.577 14.805 50.098 -99.200 -91.000 HIS 81 0.900 33.340 13.692 45.653 -99.200 -91.000 PHE 83 1.000 34.918 12.779 40.296 -99.200 -91.000 HIS 94 0.900 38.222 12.389 44.815 -99.200 -91.000 PHE 95 1.000 35.923 6.389 50.327 -99.200 -91.000 TRP 101 1.040 35.950 8.228 56.952 -99.200 -91.000 TRP6 101 1.020 33.978 7.547 55.833 -99.200 -91.000 TYR 109 0.840 28.357 8.868 58.768 -99.200 -91.000 PHE 112 1.000 32.235 -4.298 54.031 -99.200 -91.000 HIS 117 0.900 25.995 4.322 47.804 -99.200 -91.000 PHE 119 1.000 35.714 0.944 46.513 -99.200 -91.000 HIS 121 0.900 27.147 6.373 43.280 -99.200 -91.000 HIS 127 0.900 22.456 7.884 44.734 -99.200 -91.000 TYR 136 0.840 16.976 4.410 50.144 -99.200 -91.000 TYR 139 0.840 26.331 4.629 57.432 -99.200 -91.000 PHE 141 1.000 26.481 -1.893 61.085 -99.200 -91.000 HIS 148 0.900 17.347 -5.816 47.685 -99.200 -91.000 HIS 157 0.900 20.650 -4.466 32.228 -99.200 -91.000 TYR 159 0.840 30.935 -3.354 34.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ovxA1 PHE 110 HA -0.33 -0.04 0.13 -0.75 4.62 3.62 2ovxA1 PHE 110 HB2 -0.41 -0.06 0.06 -0.04 3.15 2.69 2ovxA1 PHE 110 HB3 -0.48 0.15 0.20 -0.04 3.06 2.89 2ovxA1 PHE 110 HD2 -0.73 0.12 -0.13 -0.04 7.28 6.50 2ovxA1 PHE 110 HE2 -2.57 -0.02 -0.15 -0.04 7.38 4.60 2ovxA1 PHE 110 HZ -1.32 -0.07 -0.12 -0.04 7.32 5.78 2ovxA1 GLU 111 H -0.09 0.14 0.14 -0.55 8.60 8.24 2ovxA1 GLU 111 HA -0.10 0.18 0.83 -0.75 4.29 4.44 2ovxA1 GLU 111 HB2 -0.06 -0.06 0.10 -0.04 2.09 2.02 2ovxA1 GLU 111 HB3 -0.06 0.04 0.09 -0.04 1.99 2.01 2ovxA1 GLU 111 HG2 -0.09 0.03 -0.03 -0.04 2.34 2.20 2ovxA1 GLU 111 HG3 -0.06 -0.06 0.03 -0.04 2.34 2.21 2ovxA1 GLY 112 H -0.08 0.27 0.20 -0.55 8.43 8.27 2ovxA1 GLY 112 HA2 -0.09 0.14 0.86 -0.51 4.01 4.41 2ovxA1 GLY 112 HA3 -0.11 0.06 0.32 -0.51 4.01 3.77 2ovxA1 ASP 113 H -0.09 0.10 0.17 -0.55 8.40 8.02 2ovxA1 ASP 113 HA -0.06 0.28 0.96 -0.75 4.63 5.05 2ovxA1 ASP 113 HB2 -0.06 -0.03 0.05 -0.04 2.71 2.63 2ovxA1 ASP 113 HB3 -0.05 -0.00 0.17 -0.04 2.70 2.78 2ovxA1 LEU 114 H -0.14 0.07 0.07 -0.55 8.37 7.82 2ovxA1 LEU 114 HA -0.12 0.16 0.95 -0.75 4.35 4.59 2ovxA1 LEU 114 HB2 -0.24 0.18 -0.02 -0.04 1.64 1.52 2ovxA1 LEU 114 HB3 -0.24 0.07 -0.04 -0.04 1.64 1.38 2ovxA1 LEU 114 HG -0.12 -0.14 -0.05 -0.04 1.64 1.29 2ovxA1 LEU 114 HD13 -0.16 0.02 -0.01 -0.04 0.93 0.75 2ovxA1 LEU 114 HD23 -0.11 0.02 -0.04 -0.04 0.89 0.71 2ovxA1 LYS 115 H -0.11 0.14 0.16 -0.55 8.42 8.05 2ovxA1 LYS 115 HA -0.16 0.28 0.81 -0.75 4.32 4.50 2ovxA1 LYS 115 HB2 -0.24 0.07 0.11 -0.04 1.87 1.77 2ovxA1 LYS 115 HB3 -0.16 0.00 -0.03 -0.04 1.79 1.56 2ovxA1 LYS 115 HG2 0.02 -0.11 0.00 -0.04 1.46 1.33 2ovxA1 LYS 115 HG3 0.17 -0.01 -0.48 -0.04 1.46 1.10 2ovxA1 LYS 115 HD2 -0.24 0.11 -0.00 -0.04 1.69 1.52 2ovxA1 LYS 115 HD3 -0.19 0.01 0.04 -0.04 1.68 1.51 2ovxA1 LYS 115 HE2 0.03 -0.12 -0.01 -0.04 2.99 2.85 2ovxA1 LYS 115 HE3 0.16 -0.00 -0.07 -0.04 2.99 3.03 2ovxA1 TRP 116 H 0.35 0.23 0.15 -0.55 7.97 8.15 2ovxA1 TRP 116 HA 0.09 0.00 0.53 -0.75 4.62 4.48 2ovxA1 TRP 116 HB2 0.05 0.09 0.19 -0.04 3.23 3.52 2ovxA1 TRP 116 HB3 -0.25 -0.09 0.11 -0.04 3.23 2.97 2ovxA1 TRP 116 HD1 -0.08 0.02 0.13 -0.04 7.22 7.26 2ovxA1 TRP 116 HE1 0.02 0.35 0.13 -0.04 10.20 10.66 2ovxA1 TRP 116 HE3 0.16 -0.10 0.04 -0.04 7.59 7.65 2ovxA1 TRP 116 HZ2 0.06 0.14 0.02 -0.04 7.44 7.62 2ovxA1 TRP 116 HZ3 0.10 0.01 -0.01 -0.04 7.13 7.19 2ovxA1 TRP 116 HH2 0.06 0.42 0.05 -0.04 7.19 7.68 2ovxA1 HIS 117 H 0.48 0.10 0.17 -0.55 8.41 8.62 2ovxA1 HIS 117 HA 0.19 0.22 0.66 -0.75 4.63 4.95 2ovxA1 HIS 117 HB2 0.20 -0.04 0.13 -0.04 3.26 3.51 2ovxA1 HIS 117 HB3 0.13 -0.04 0.16 -0.04 3.20 3.41 2ovxA1 HIS 117 HD2 0.07 0.13 -0.28 -0.04 6.97 6.84 2ovxA1 HIS 117 HE1 0.01 -0.04 0.02 -0.04 7.75 7.69 2ovxA1 HIS 118 H 0.30 0.16 -0.34 -0.55 8.41 7.99 2ovxA1 HIS 118 HA 0.04 0.17 0.73 -0.75 4.63 4.81 2ovxA1 HIS 118 HB2 0.01 -0.09 0.07 -0.04 3.26 3.21 2ovxA1 HIS 118 HB3 0.07 0.05 -0.12 -0.04 3.20 3.16 2ovxA1 HIS 118 HD2 -0.11 0.11 -0.32 -0.04 6.97 6.60 2ovxA1 HIS 118 HE1 0.00 0.05 -0.00 -0.04 7.75 7.76 2ovxA1 HIS 119 H 0.08 0.10 0.12 -0.55 8.41 8.16 2ovxA1 HIS 119 HA -0.24 0.28 0.94 -0.75 4.63 4.86 2ovxA1 HIS 119 HB2 -0.04 -0.02 0.05 -0.04 3.26 3.22 2ovxA1 HIS 119 HB3 -0.11 0.08 0.03 -0.04 3.20 3.16 2ovxA1 HIS 119 HD2 0.13 0.07 -0.78 -0.04 6.97 6.35 2ovxA1 HIS 119 HE1 0.10 0.08 -0.02 -0.04 7.75 7.86 2ovxA1 ASN 120 H 0.07 0.03 -0.03 -0.55 8.53 8.05 2ovxA1 ASN 120 HA -0.15 0.15 0.76 -0.75 4.76 4.77 2ovxA1 ASN 120 HB2 -0.05 0.02 0.06 -0.04 2.88 2.87 2ovxA1 ASN 120 HB3 -0.02 0.01 0.07 -0.04 2.79 2.81 2ovxA1 ASN 120 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.98 2ovxA1 ASN 120 HD22 -0.03 0.01 0.02 -0.04 7.74 7.70 2ovxA1 ILE 121 H -0.44 0.56 0.08 -0.55 8.25 7.90 2ovxA1 ILE 121 HA -0.27 0.02 0.54 -0.75 4.18 3.71 2ovxA1 ILE 121 HB -0.59 0.08 0.14 -0.04 1.89 1.47 2ovxA1 ILE 121 HG12 -0.90 -0.02 -0.08 -0.04 1.49 0.45 2ovxA1 ILE 121 HG13 -0.59 0.02 -0.12 -0.04 1.21 0.48 2ovxA1 ILE 121 HG23 -0.39 -0.00 -0.07 -0.04 0.93 0.43 2ovxA1 ILE 121 HD13 -0.48 0.02 0.00 -0.04 0.88 0.38 2ovxA1 THR 122 H -0.19 0.12 0.28 -0.55 8.28 7.95 2ovxA1 THR 122 HA -0.11 0.30 1.10 -0.75 4.39 4.93 2ovxA1 THR 122 HB -0.12 0.02 0.06 -0.04 4.32 4.24 2ovxA1 THR 122 HG23 -0.09 0.04 -0.12 -0.04 1.22 1.00 2ovxA1 TYR 123 H -0.28 0.55 0.34 -0.55 8.29 8.34 2ovxA1 TYR 123 HA -0.04 0.22 0.91 -0.75 4.56 4.90 2ovxA1 TYR 123 HB2 -0.06 0.11 0.05 -0.04 3.06 3.13 2ovxA1 TYR 123 HB3 -0.33 0.03 -0.15 -0.04 2.98 2.49 2ovxA1 TYR 123 HD2 -0.26 -0.00 -0.32 -0.04 7.15 6.53 2ovxA1 TYR 123 HE2 -0.00 0.02 -0.25 -0.04 6.85 6.58 2ovxA1 TRP 124 H 0.25 0.63 0.31 -0.55 7.97 8.61 2ovxA1 TRP 124 HA -0.23 0.27 1.03 -0.75 4.62 4.94 2ovxA1 TRP 124 HB2 -0.11 -0.05 -0.11 -0.04 3.23 2.93 2ovxA1 TRP 124 HB3 -0.02 0.01 0.09 -0.04 3.23 3.27 2ovxA1 TRP 124 HD1 -0.21 0.20 0.20 -0.04 7.22 7.37 2ovxA1 TRP 124 HE1 0.09 0.04 -0.08 -0.04 10.20 10.21 2ovxA1 TRP 124 HE3 0.02 0.06 -0.08 -0.04 7.59 7.55 2ovxA1 TRP 124 HZ2 0.07 0.05 -0.05 -0.04 7.44 7.47 2ovxA1 TRP 124 HZ3 0.04 0.04 -0.04 -0.04 7.13 7.12 2ovxA1 TRP 124 HH2 0.05 0.01 -0.04 -0.04 7.19 7.17 2ovxA1 ILE 125 H -0.08 0.22 0.13 -0.55 8.25 7.97 2ovxA1 ILE 125 HA -0.27 0.09 0.75 -0.75 4.18 4.00 2ovxA1 ILE 125 HB -0.06 -0.01 0.19 -0.04 1.89 1.97 2ovxA1 ILE 125 HG12 0.09 0.03 -0.04 -0.04 1.49 1.53 2ovxA1 ILE 125 HG13 0.21 -0.02 -0.02 -0.04 1.21 1.34 2ovxA1 ILE 125 HG23 -0.43 -0.01 -0.11 -0.04 0.93 0.34 2ovxA1 ILE 125 HD13 0.40 -0.00 -0.02 -0.04 0.88 1.22 2ovxA1 GLN 126 H -0.69 0.62 0.35 -0.55 8.47 8.21 2ovxA1 GLN 126 HA -1.64 -0.01 0.38 -0.75 4.36 2.33 2ovxA1 GLN 126 HB2 -1.23 -0.03 0.07 -0.04 2.15 0.92 2ovxA1 GLN 126 HB3 -0.46 0.11 0.24 -0.04 2.02 1.87 2ovxA1 GLN 126 HG2 -0.24 -0.01 -0.27 -0.04 2.40 1.84 2ovxA1 GLN 126 HG3 -0.49 -0.04 -0.00 -0.04 2.39 1.81 2ovxA1 GLN 126 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 2ovxA1 GLN 126 HE22 -0.00 -0.03 -0.05 -0.04 7.69 7.57 2ovxA1 ASN 127 H -0.24 0.24 0.16 -0.55 8.53 8.14 2ovxA1 ASN 127 HA -0.01 0.19 0.66 -0.75 4.76 4.85 2ovxA1 ASN 127 HB2 0.08 -0.06 0.22 -0.04 2.88 3.07 2ovxA1 ASN 127 HB3 0.01 0.10 -0.02 -0.04 2.79 2.85 2ovxA1 ASN 127 HD21 0.03 0.07 0.05 -0.04 7.03 7.14 2ovxA1 ASN 127 HD22 0.03 0.02 -0.01 -0.04 7.74 7.73 2ovxA1 TYR 128 H 0.17 0.20 0.17 -0.55 8.29 8.28 2ovxA1 TYR 128 HA -0.15 0.20 1.03 -0.75 4.56 4.88 2ovxA1 TYR 128 HB2 -0.09 0.01 -0.01 -0.04 3.06 2.93 2ovxA1 TYR 128 HB3 -0.21 0.07 0.09 -0.04 2.98 2.89 2ovxA1 TYR 128 HD2 -0.01 -0.03 -0.05 -0.04 7.15 7.02 2ovxA1 TYR 128 HE2 0.09 0.03 -0.04 -0.04 6.85 6.89 2ovxA1 SER 129 H -0.89 0.13 0.17 -0.55 8.46 7.33 2ovxA1 SER 129 HA -0.34 0.17 0.73 -0.75 4.49 4.30 2ovxA1 SER 129 HB2 -0.96 0.08 0.08 -0.04 3.95 3.11 2ovxA1 SER 129 HB3 -0.74 0.00 0.14 -0.04 3.93 3.29 2ovxA1 GLU 130 H -0.04 0.21 0.18 -0.55 8.60 8.40 2ovxA1 GLU 130 HA -0.05 0.16 0.52 -0.75 4.29 4.17 2ovxA1 GLU 130 HB2 -0.00 0.03 0.08 -0.04 2.09 2.16 2ovxA1 GLU 130 HB3 -0.01 0.02 0.14 -0.04 1.99 2.10 2ovxA1 GLU 130 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 2ovxA1 GLU 130 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.34 2ovxA1 ASP 131 H -0.02 -0.04 -0.32 -0.55 8.40 7.47 2ovxA1 ASP 131 HA 0.00 0.16 0.60 -0.75 4.63 4.65 2ovxA1 ASP 131 HB2 0.15 -0.07 0.09 -0.04 2.71 2.83 2ovxA1 ASP 131 HB3 0.07 0.21 0.15 -0.04 2.70 3.08 2ovxA1 LEU 132 H -0.06 0.18 -0.19 -0.55 8.37 7.76 2ovxA1 LEU 132 HA -0.02 0.25 0.89 -0.75 4.35 4.71 2ovxA1 LEU 132 HB2 -0.06 -0.08 -0.07 -0.04 1.64 1.39 2ovxA1 LEU 132 HB3 -0.04 -0.02 -0.03 -0.04 1.64 1.51 2ovxA1 LEU 132 HG 0.06 0.06 -0.57 -0.04 1.64 1.15 2ovxA1 LEU 132 HD13 0.03 -0.03 -0.22 -0.04 0.93 0.67 2ovxA1 LEU 132 HD23 0.02 0.00 -0.07 -0.04 0.89 0.79 2ovxA1 PRO 133 HA -0.08 0.13 0.44 -0.51 4.44 4.43 2ovxA1 PRO 133 HB2 -0.04 -0.21 0.06 -0.04 2.28 2.05 2ovxA1 PRO 133 HB3 -0.05 0.07 0.13 -0.04 2.02 2.14 2ovxA1 PRO 133 HG2 -0.03 0.07 0.08 -0.04 2.03 2.11 2ovxA1 PRO 133 HG3 -0.04 0.13 0.07 -0.04 2.03 2.14 2ovxA1 PRO 133 HD2 -0.03 0.04 0.19 -0.04 3.68 3.83 2ovxA1 PRO 133 HD3 -0.03 0.27 0.21 -0.04 3.65 4.06 2ovxA1 ARG 134 H -0.16 0.21 0.20 -0.55 8.46 8.15 2ovxA1 ARG 134 HA -0.26 0.12 0.42 -0.75 4.34 3.86 2ovxA1 ARG 134 HB2 -0.23 -0.02 0.13 -0.04 1.90 1.74 2ovxA1 ARG 134 HB3 -0.48 0.05 0.04 -0.04 1.80 1.36 2ovxA1 ARG 134 HG2 -1.11 0.04 0.05 -0.04 1.67 0.61 2ovxA1 ARG 134 HG3 -0.35 -0.00 0.12 -0.04 1.67 1.39 2ovxA1 ARG 134 HD2 -0.27 -0.00 0.03 -0.04 3.22 2.94 2ovxA1 ARG 134 HD3 -0.74 0.03 0.01 -0.04 3.22 2.48 2ovxA1 ALA 135 H -0.06 0.10 -0.17 -0.55 8.40 7.73 2ovxA1 ALA 135 HA 0.03 0.11 0.39 -0.75 4.34 4.12 2ovxA1 ALA 135 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 2ovxA1 VAL 136 H -0.03 0.13 -0.35 -0.55 8.24 7.44 2ovxA1 VAL 136 HA -0.02 0.08 0.42 -0.75 4.13 3.85 2ovxA1 VAL 136 HB -0.04 0.13 0.04 -0.04 2.12 2.21 2ovxA1 VAL 136 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.78 2ovxA1 VAL 136 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.89 2ovxA1 ILE 137 H -0.03 0.48 -0.22 -0.55 8.25 7.93 2ovxA1 ILE 137 HA -0.27 0.01 0.35 -0.75 4.18 3.51 2ovxA1 ILE 137 HB 0.25 0.10 0.14 -0.04 1.89 2.35 2ovxA1 ILE 137 HG12 -0.04 0.28 -0.13 -0.04 1.49 1.56 2ovxA1 ILE 137 HG13 0.09 -0.01 -0.04 -0.04 1.21 1.21 2ovxA1 ILE 137 HG23 -0.12 -0.01 -0.12 -0.04 0.93 0.65 2ovxA1 ILE 137 HD13 -0.18 -0.03 -0.05 -0.04 0.88 0.58 2ovxA1 ASP 138 H 0.14 0.69 -0.02 -0.55 8.40 8.66 2ovxA1 ASP 138 HA 0.32 0.02 0.35 -0.75 4.63 4.57 2ovxA1 ASP 138 HB2 0.14 0.06 0.13 -0.04 2.71 3.00 2ovxA1 ASP 138 HB3 0.21 -0.01 -0.01 -0.04 2.70 2.84 2ovxA1 ASP 139 H 0.05 0.44 -0.34 -0.55 8.40 8.01 2ovxA1 ASP 139 HA 0.10 0.03 0.44 -0.75 4.63 4.45 2ovxA1 ASP 139 HB2 0.04 0.03 0.10 -0.04 2.71 2.84 2ovxA1 ASP 139 HB3 -0.00 0.09 0.14 -0.04 2.70 2.89 2ovxA1 ALA 140 H -0.07 0.57 -0.13 -0.55 8.40 8.22 2ovxA1 ALA 140 HA 0.00 -0.00 0.44 -0.75 4.34 4.03 2ovxA1 ALA 140 HB3 -0.16 0.00 0.05 -0.04 1.41 1.26 2ovxA1 PHE 141 H -0.06 0.60 -0.14 -0.55 8.34 8.19 2ovxA1 PHE 141 HA 0.07 0.03 0.38 -0.75 4.62 4.34 2ovxA1 PHE 141 HB2 0.14 0.12 0.10 -0.04 3.15 3.46 2ovxA1 PHE 141 HB3 0.07 -0.01 -0.06 -0.04 3.06 3.02 2ovxA1 PHE 141 HD2 -0.03 -0.02 -0.10 -0.04 7.28 7.09 2ovxA1 PHE 141 HE2 -0.57 -0.00 -0.08 -0.04 7.38 6.69 2ovxA1 PHE 141 HZ -1.00 -0.03 -0.09 -0.04 7.32 6.16 2ovxA1 ALA 142 H 0.28 0.54 -0.14 -0.55 8.40 8.53 2ovxA1 ALA 142 HA 0.33 0.03 0.38 -0.75 4.34 4.33 2ovxA1 ALA 142 HB3 0.22 0.02 0.11 -0.04 1.41 1.72 2ovxA1 ARG 143 H 0.16 0.61 -0.20 -0.55 8.46 8.48 2ovxA1 ARG 143 HA 0.14 0.02 0.43 -0.75 4.34 4.19 2ovxA1 ARG 143 HB2 0.00 0.08 0.16 -0.04 1.90 2.11 2ovxA1 ARG 143 HB3 -0.05 -0.06 0.01 -0.04 1.80 1.65 2ovxA1 ARG 143 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.62 2ovxA1 ARG 143 HG3 0.01 0.12 0.07 -0.04 1.67 1.83 2ovxA1 ARG 143 HD2 -0.25 -0.03 -0.01 -0.04 3.22 2.89 2ovxA1 ARG 143 HD3 -0.10 -0.03 -0.02 -0.04 3.22 3.03 2ovxA1 ALA 144 H 0.30 0.44 -0.26 -0.55 8.40 8.34 2ovxA1 ALA 144 HA 0.09 -0.00 0.45 -0.75 4.34 4.13 2ovxA1 ALA 144 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 2ovxA1 PHE 145 H 0.13 0.58 -0.11 -0.55 8.34 8.39 2ovxA1 PHE 145 HA -0.15 0.05 0.38 -0.75 4.62 4.15 2ovxA1 PHE 145 HB2 -0.17 0.12 0.12 -0.04 3.15 3.18 2ovxA1 PHE 145 HB3 -0.54 -0.04 -0.07 -0.04 3.06 2.37 2ovxA1 PHE 145 HD2 -1.24 0.01 -0.12 -0.04 7.28 5.89 2ovxA1 PHE 145 HE2 -1.35 0.00 -0.13 -0.04 7.38 5.86 2ovxA1 PHE 145 HZ -1.23 0.02 -0.12 -0.04 7.32 5.95 2ovxA1 ALA 146 H 0.23 0.49 -0.24 -0.55 8.40 8.33 2ovxA1 ALA 146 HA 0.24 -0.00 0.32 -0.75 4.34 4.14 2ovxA1 ALA 146 HB3 0.14 0.05 0.09 -0.04 1.41 1.65 2ovxA1 LEU 147 H 0.05 0.38 -0.48 -0.55 8.37 7.77 2ovxA1 LEU 147 HA -0.06 -0.01 0.41 -0.75 4.35 3.94 2ovxA1 LEU 147 HB2 -0.57 0.21 0.12 -0.04 1.64 1.36 2ovxA1 LEU 147 HB3 -0.51 -0.12 0.02 -0.04 1.64 0.98 2ovxA1 LEU 147 HG 0.05 0.27 0.17 -0.04 1.64 2.09 2ovxA1 LEU 147 HD13 -0.40 -0.03 0.04 -0.04 0.93 0.49 2ovxA1 LEU 147 HD23 0.05 -0.05 0.04 -0.04 0.89 0.89 2ovxA1 TRP 148 H 0.12 0.39 -0.17 -0.55 7.97 7.76 2ovxA1 TRP 148 HA 0.12 0.04 0.51 -0.75 4.62 4.52 2ovxA1 TRP 148 HB2 0.20 0.12 0.07 -0.04 3.23 3.58 2ovxA1 TRP 148 HB3 0.21 -0.01 -0.03 -0.04 3.23 3.37 2ovxA1 TRP 148 HD1 -0.01 0.01 -0.04 -0.04 7.22 7.14 2ovxA1 TRP 148 HE1 -0.01 0.28 0.03 -0.04 10.20 10.45 2ovxA1 TRP 148 HE3 0.10 0.01 -0.03 -0.04 7.59 7.62 2ovxA1 TRP 148 HZ2 -0.06 0.07 -0.07 -0.04 7.44 7.33 2ovxA1 TRP 148 HZ3 0.06 0.04 -0.11 -0.04 7.13 7.08 2ovxA1 TRP 148 HH2 -0.01 -0.12 -0.04 -0.04 7.19 6.98 2ovxA1 SER 149 H 0.45 0.43 -0.07 -0.55 8.46 8.72 2ovxA1 SER 149 HA 0.22 0.08 0.45 -0.75 4.49 4.49 2ovxA1 SER 149 HB2 0.15 0.17 0.13 -0.04 3.95 4.37 2ovxA1 SER 149 HB3 0.50 -0.10 -0.08 -0.04 3.93 4.20 2ovxA1 ALA 150 H 0.16 0.27 -0.52 -0.55 8.40 7.76 2ovxA1 ALA 150 HA 0.08 0.03 0.50 -0.75 4.34 4.20 2ovxA1 ALA 150 HB3 0.05 0.03 0.11 -0.04 1.41 1.55 2ovxA1 VAL 151 H 0.14 0.28 -0.36 -0.55 8.24 7.75 2ovxA1 VAL 151 HA 0.08 0.19 0.96 -0.75 4.13 4.61 2ovxA1 VAL 151 HB 0.10 -0.06 0.18 -0.04 2.12 2.29 2ovxA1 VAL 151 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 2ovxA1 VAL 151 HG23 0.18 0.01 -0.00 -0.04 0.95 1.10 2ovxA1 THR 152 H 0.12 0.40 -0.16 -0.55 8.28 8.08 2ovxA1 THR 152 HA 0.09 0.14 0.72 -0.75 4.39 4.58 2ovxA1 THR 152 HB 0.06 0.03 0.15 -0.04 4.32 4.52 2ovxA1 THR 152 HG23 0.21 -0.01 -0.27 -0.04 1.22 1.11 2ovxA1 PRO 153 HA 0.04 0.15 0.62 -0.51 4.44 4.73 2ovxA1 PRO 153 HB2 0.15 -0.05 0.14 -0.04 2.28 2.48 2ovxA1 PRO 153 HB3 0.08 -0.02 0.08 -0.04 2.02 2.12 2ovxA1 PRO 153 HG2 0.01 0.02 -0.02 -0.04 2.03 2.00 2ovxA1 PRO 153 HG3 0.15 0.06 0.06 -0.04 2.03 2.26 2ovxA1 PRO 153 HD2 0.03 0.11 0.23 -0.04 3.68 4.01 2ovxA1 PRO 153 HD3 0.07 0.08 0.13 -0.04 3.65 3.88 2ovxA1 LEU 154 H -0.07 0.00 -0.54 -0.55 8.37 7.21 2ovxA1 LEU 154 HA -0.25 0.13 0.65 -0.75 4.35 4.13 2ovxA1 LEU 154 HB2 -0.16 -0.04 -0.07 -0.04 1.64 1.33 2ovxA1 LEU 154 HB3 -0.70 0.04 0.02 -0.04 1.64 0.96 2ovxA1 LEU 154 HG -0.36 -0.05 0.00 -0.04 1.64 1.20 2ovxA1 LEU 154 HD13 -0.36 0.01 -0.05 -0.04 0.93 0.49 2ovxA1 LEU 154 HD23 -0.78 -0.00 0.07 -0.04 0.89 0.13 2ovxA1 THR 155 H -0.44 0.61 0.45 -0.55 8.28 8.35 2ovxA1 THR 155 HA -0.17 0.17 0.84 -0.75 4.39 4.48 2ovxA1 THR 155 HB -0.08 -0.05 0.03 -0.04 4.32 4.18 2ovxA1 THR 155 HG23 -0.05 0.04 -0.16 -0.04 1.22 1.01 2ovxA1 PHE 156 H 0.02 0.20 0.09 -0.55 8.34 8.10 2ovxA1 PHE 156 HA -0.21 0.39 0.89 -0.75 4.62 4.93 2ovxA1 PHE 156 HB2 -0.12 -0.05 0.04 -0.04 3.15 2.98 2ovxA1 PHE 156 HB3 -0.66 -0.03 -0.10 -0.04 3.06 2.23 2ovxA1 PHE 156 HD2 -0.31 -0.03 -0.20 -0.04 7.28 6.71 2ovxA1 PHE 156 HE2 -0.01 0.01 -0.16 -0.04 7.38 7.18 2ovxA1 PHE 156 HZ -0.02 0.04 -0.13 -0.04 7.32 7.17 2ovxA1 THR 157 H -0.05 0.69 0.29 -0.55 8.28 8.66 2ovxA1 THR 157 HA -0.01 0.12 0.97 -0.75 4.39 4.73 2ovxA1 THR 157 HB -0.09 -0.00 0.04 -0.04 4.32 4.23 2ovxA1 THR 157 HG23 -0.05 0.02 -0.10 -0.04 1.22 1.05 2ovxA1 ARG 158 H -0.19 0.13 0.16 -0.55 8.46 8.02 2ovxA1 ARG 158 HA -1.32 0.19 0.71 -0.75 4.34 3.17 2ovxA1 ARG 158 HB2 -0.49 -0.01 0.11 -0.04 1.90 1.46 2ovxA1 ARG 158 HB3 -0.18 -0.04 0.16 -0.04 1.80 1.70 2ovxA1 ARG 158 HG2 -0.62 0.03 -0.18 -0.04 1.67 0.86 2ovxA1 ARG 158 HG3 -0.56 0.03 0.11 -0.04 1.67 1.21 2ovxA1 ARG 158 HD2 0.11 -0.01 0.01 -0.04 3.22 3.29 2ovxA1 ARG 158 HD3 0.08 -0.03 -0.01 -0.04 3.22 3.22 2ovxA1 VAL 159 H -0.42 0.77 0.48 -0.55 8.24 8.51 2ovxA1 VAL 159 HA -0.11 0.19 0.86 -0.75 4.13 4.32 2ovxA1 VAL 159 HB -0.10 -0.10 0.03 -0.04 2.12 1.90 2ovxA1 VAL 159 HG13 -0.11 0.04 -0.22 -0.04 0.97 0.64 2ovxA1 VAL 159 HG23 -0.13 -0.01 -0.19 -0.04 0.95 0.59 2ovxA1 TYR 160 H 0.07 0.19 -0.00 -0.55 8.29 8.00 2ovxA1 TYR 160 HA -0.03 0.19 0.86 -0.75 4.56 4.83 2ovxA1 TYR 160 HB2 -0.05 -0.01 0.19 -0.04 3.06 3.16 2ovxA1 TYR 160 HB3 0.05 0.03 0.13 -0.04 2.98 3.15 2ovxA1 TYR 160 HD2 0.11 0.00 -0.04 -0.04 7.15 7.19 2ovxA1 TYR 160 HE2 0.09 0.03 -0.08 -0.04 6.85 6.85 2ovxA1 SER 161 H -0.73 0.34 -0.14 -0.55 8.46 7.38 2ovxA1 SER 161 HA -0.64 0.15 0.59 -0.75 4.49 3.83 2ovxA1 SER 161 HB2 -0.22 0.17 -0.01 -0.04 3.95 3.85 2ovxA1 SER 161 HB3 -0.22 -0.02 -0.15 -0.04 3.93 3.49 2ovxA1 ARG 162 H -0.54 0.21 0.10 -0.55 8.46 7.68 2ovxA1 ARG 162 HA -0.22 0.13 0.42 -0.75 4.34 3.92 2ovxA1 ARG 162 HB2 -0.04 0.06 0.03 -0.04 1.90 1.91 2ovxA1 ARG 162 HB3 0.03 0.04 0.10 -0.04 1.80 1.93 2ovxA1 ARG 162 HG2 -0.22 -0.04 0.08 -0.04 1.67 1.45 2ovxA1 ARG 162 HG3 -0.08 0.04 0.02 -0.04 1.67 1.61 2ovxA1 ARG 162 HD2 -0.54 0.05 -0.02 -0.04 3.22 2.67 2ovxA1 ARG 162 HD3 -0.71 -0.12 0.05 -0.04 3.22 2.40 2ovxA1 ASP 163 H -0.20 -0.10 -0.73 -0.55 8.40 6.83 2ovxA1 ASP 163 HA -0.03 0.21 0.58 -0.75 4.63 4.63 2ovxA1 ASP 163 HB2 -0.10 -0.06 -0.09 -0.04 2.71 2.43 2ovxA1 ASP 163 HB3 -0.06 0.04 0.06 -0.04 2.70 2.70 2ovxA1 ALA 164 H -0.03 0.22 -0.43 -0.55 8.40 7.62 2ovxA1 ALA 164 HA -0.05 -0.02 0.27 -0.75 4.34 3.79 2ovxA1 ALA 164 HB3 0.08 -0.01 -0.31 -0.04 1.41 1.13 2ovxA1 ASP 165 H -0.10 0.05 0.17 -0.55 8.40 7.97 2ovxA1 ASP 165 HA -0.04 0.12 0.49 -0.75 4.63 4.44 2ovxA1 ASP 165 HB2 -0.43 0.04 0.27 -0.04 2.71 2.54 2ovxA1 ASP 165 HB3 -1.17 0.08 0.08 -0.04 2.70 1.65 2ovxA1 ILE 166 H -0.01 0.44 0.16 -0.55 8.25 8.29 2ovxA1 ILE 166 HA 0.17 0.36 0.75 -0.75 4.18 4.71 2ovxA1 ILE 166 HB 0.05 -0.15 0.14 -0.04 1.89 1.89 2ovxA1 ILE 166 HG12 0.24 0.43 -0.02 -0.04 1.49 2.10 2ovxA1 ILE 166 HG13 -0.08 -0.15 -0.21 -0.04 1.21 0.72 2ovxA1 ILE 166 HG23 0.14 0.02 -0.14 -0.04 0.93 0.90 2ovxA1 ILE 166 HD13 0.08 -0.03 -0.10 -0.04 0.88 0.78 2ovxA1 VAL 167 H 0.18 0.34 0.00 -0.55 8.24 8.22 2ovxA1 VAL 167 HA 0.20 0.04 0.86 -0.75 4.13 4.48 2ovxA1 VAL 167 HB 0.21 0.02 0.11 -0.04 2.12 2.42 2ovxA1 VAL 167 HG13 0.11 -0.02 -0.12 -0.04 0.97 0.90 2ovxA1 VAL 167 HG23 0.36 0.03 -0.12 -0.04 0.95 1.18 2ovxA1 ILE 168 H -0.08 0.75 0.45 -0.55 8.25 8.83 2ovxA1 ILE 168 HA 0.08 0.37 1.06 -0.75 4.18 4.95 2ovxA1 ILE 168 HB -0.24 -0.11 0.19 -0.04 1.89 1.69 2ovxA1 ILE 168 HG12 0.04 0.06 -0.12 -0.04 1.49 1.43 2ovxA1 ILE 168 HG13 0.03 0.04 -0.26 -0.04 1.21 0.98 2ovxA1 ILE 168 HG23 -0.56 -0.01 -0.10 -0.04 0.93 0.22 2ovxA1 ILE 168 HD13 -0.42 -0.02 -0.13 -0.04 0.88 0.27 2ovxA1 GLN 169 H 0.10 0.67 0.43 -0.55 8.47 9.12 2ovxA1 GLN 169 HA -0.06 0.01 0.83 -0.75 4.36 4.38 2ovxA1 GLN 169 HB2 -0.05 0.01 0.05 -0.04 2.15 2.12 2ovxA1 GLN 169 HB3 -0.08 0.02 -0.25 -0.04 2.02 1.68 2ovxA1 GLN 169 HG2 -0.19 0.07 -0.06 -0.04 2.40 2.18 2ovxA1 GLN 169 HG3 -0.13 -0.08 -0.42 -0.04 2.39 1.72 2ovxA1 GLN 169 HE21 0.00 0.06 -0.04 -0.04 6.97 6.95 2ovxA1 GLN 169 HE22 -0.02 0.04 -0.13 -0.04 7.69 7.54 2ovxA1 PHE 170 H 0.22 0.18 0.10 -0.55 8.34 8.28 2ovxA1 PHE 170 HA 0.10 0.21 0.99 -0.75 4.62 5.17 2ovxA1 PHE 170 HB2 0.02 0.02 -0.10 -0.04 3.15 3.05 2ovxA1 PHE 170 HB3 0.06 -0.00 -0.05 -0.04 3.06 3.03 2ovxA1 PHE 170 HD2 -0.06 0.10 -0.20 -0.04 7.28 7.08 2ovxA1 PHE 170 HE2 -0.59 0.05 -0.03 -0.04 7.38 6.76 2ovxA1 PHE 170 HZ -0.52 -0.00 -0.04 -0.04 7.32 6.72 2ovxA1 GLY 171 H 0.14 0.68 0.36 -0.55 8.43 9.06 2ovxA1 GLY 171 HA2 0.12 0.18 0.75 -0.51 4.01 4.55 2ovxA1 GLY 171 HA3 -0.01 0.08 0.23 -0.51 4.01 3.81 2ovxA1 VAL 172 H 0.15 0.35 0.09 -0.55 8.24 8.28 2ovxA1 VAL 172 HA 0.21 0.03 0.84 -0.75 4.13 4.46 2ovxA1 VAL 172 HB 0.11 -0.01 -0.02 -0.04 2.12 2.16 2ovxA1 VAL 172 HG13 0.10 -0.02 -0.27 -0.04 0.97 0.73 2ovxA1 VAL 172 HG23 0.10 0.02 -0.05 -0.04 0.95 0.99 2ovxA1 ALA 173 H 0.23 0.01 0.04 -0.55 8.40 8.14 2ovxA1 ALA 173 HA 0.17 0.31 0.30 -0.75 4.34 4.37 2ovxA1 ALA 173 HB3 0.10 0.05 0.03 -0.04 1.41 1.55 2ovxA1 GLU 174 H 0.10 0.10 0.20 -0.55 8.60 8.45 2ovxA1 GLU 174 HA 0.04 0.02 0.51 -0.75 4.29 4.10 2ovxA1 GLU 174 HB2 0.05 -0.00 0.18 -0.04 2.09 2.28 2ovxA1 GLU 174 HB3 0.02 -0.00 0.01 -0.04 1.99 1.97 2ovxA1 GLU 174 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 2ovxA1 GLU 174 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 2ovxA1 HIS 175 H -0.25 0.14 0.06 -0.55 8.41 7.81 2ovxA1 HIS 175 HA 0.05 0.20 0.77 -0.75 4.63 4.89 2ovxA1 HIS 175 HB2 0.03 -0.01 0.14 -0.04 3.26 3.39 2ovxA1 HIS 175 HB3 0.09 0.04 -0.21 -0.04 3.20 3.07 2ovxA1 HIS 175 HD2 -0.13 -0.00 -0.09 -0.04 6.97 6.70 2ovxA1 HIS 175 HE1 -0.99 0.20 -0.11 -0.04 7.75 6.80 2ovxA1 GLY 176 H -0.05 0.14 -0.08 -0.55 8.43 7.89 2ovxA1 GLY 176 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 2ovxA1 GLY 176 HA3 0.01 0.23 0.94 -0.51 4.01 4.69 2ovxA1 ASP 177 H -0.08 0.16 -0.18 -0.55 8.40 7.75 2ovxA1 ASP 177 HA 0.05 0.14 0.52 -0.75 4.63 4.58 2ovxA1 ASP 177 HB2 0.40 0.01 0.03 -0.04 2.71 3.11 2ovxA1 ASP 177 HB3 0.20 0.07 0.02 -0.04 2.70 2.95 2ovxA1 GLY 178 H 0.05 0.17 0.06 -0.55 8.43 8.17 2ovxA1 GLY 178 HA2 -0.13 0.11 0.41 -0.51 4.01 3.88 2ovxA1 GLY 178 HA3 -0.26 0.03 0.36 -0.51 4.01 3.63 2ovxA1 TYR 179 H 0.08 0.11 -0.94 -0.55 8.29 6.99 2ovxA1 TYR 179 HA 0.02 0.24 0.80 -0.75 4.56 4.86 2ovxA1 TYR 179 HB2 0.07 -0.06 -0.01 -0.04 3.06 3.01 2ovxA1 TYR 179 HB3 0.00 0.06 -0.01 -0.04 2.98 2.99 2ovxA1 TYR 179 HD2 0.12 -0.06 -0.14 -0.04 7.15 7.03 2ovxA1 TYR 179 HE2 0.07 -0.02 -0.06 -0.04 6.85 6.80 2ovxA1 PRO 180 HA 0.02 0.13 0.28 -0.51 4.44 4.36 2ovxA1 PRO 180 HB2 0.07 0.04 -0.25 -0.04 2.28 2.10 2ovxA1 PRO 180 HB3 0.02 -0.12 -0.09 -0.04 2.02 1.79 2ovxA1 PRO 180 HG2 0.03 0.07 -0.07 -0.04 2.03 2.02 2ovxA1 PRO 180 HG3 -0.00 0.01 -0.04 -0.04 2.03 1.96 2ovxA1 PRO 180 HD2 -0.04 0.21 -0.03 -0.04 3.68 3.78 2ovxA1 PRO 180 HD3 -0.06 0.08 -0.20 -0.04 3.65 3.42 2ovxA1 PHE 181 H 0.16 0.43 0.07 -0.55 8.34 8.44 2ovxA1 PHE 181 HA 0.05 0.20 0.51 -0.75 4.62 4.62 2ovxA1 PHE 181 HB2 0.04 -0.21 0.08 -0.04 3.15 3.02 2ovxA1 PHE 181 HB3 0.00 -0.02 0.11 -0.04 3.06 3.11 2ovxA1 PHE 181 HD2 -0.15 -0.01 -0.27 -0.04 7.28 6.81 2ovxA1 PHE 181 HE2 -0.57 -0.03 -0.34 -0.04 7.38 6.40 2ovxA1 PHE 181 HZ -0.49 0.09 -0.36 -0.04 7.32 6.52 2ovxA1 ASP 182 H 0.19 0.26 0.11 -0.55 8.40 8.42 2ovxA1 ASP 182 HA 0.09 0.18 0.90 -0.75 4.63 5.04 2ovxA1 ASP 182 HB2 0.04 -0.01 0.17 -0.04 2.71 2.87 2ovxA1 ASP 182 HB3 0.07 0.02 -0.04 -0.04 2.70 2.71 2ovxA1 GLY 183 H 0.09 -0.10 -0.11 -0.55 8.43 7.77 2ovxA1 GLY 183 HA2 0.03 -0.09 0.30 -0.51 4.01 3.74 2ovxA1 GLY 183 HA3 0.02 0.12 0.50 -0.51 4.01 4.14 2ovxA1 LYS 184 H -0.02 0.03 0.13 -0.55 8.42 8.01 2ovxA1 LYS 184 HA -0.07 0.01 0.22 -0.75 4.32 3.72 2ovxA1 LYS 184 HB2 -0.03 0.00 0.17 -0.04 1.87 1.96 2ovxA1 LYS 184 HB3 -0.02 -0.00 0.08 -0.04 1.79 1.80 2ovxA1 LYS 184 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.36 2ovxA1 LYS 184 HG3 -0.04 -0.01 -0.09 -0.04 1.46 1.28 2ovxA1 LYS 184 HD2 -0.09 -0.07 0.16 -0.04 1.69 1.65 2ovxA1 LYS 184 HD3 -0.07 0.11 0.10 -0.04 1.68 1.78 2ovxA1 LYS 184 HE2 -0.10 -0.05 0.05 -0.04 2.99 2.85 2ovxA1 LYS 184 HE3 -0.12 -0.05 0.04 -0.04 2.99 2.83 2ovxA1 ASP 185 H -0.06 -0.04 0.10 -0.55 8.40 7.85 2ovxA1 ASP 185 HA -0.04 -0.02 0.26 -0.75 4.63 4.07 2ovxA1 ASP 185 HB2 -0.01 0.23 -0.11 -0.04 2.71 2.79 2ovxA1 ASP 185 HB3 0.02 -0.18 0.19 -0.04 2.70 2.68 2ovxA1 GLY 186 H -0.03 0.03 0.11 -0.55 8.43 8.00 2ovxA1 GLY 186 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.78 2ovxA1 GLY 186 HA3 -0.03 0.09 0.46 -0.51 4.01 4.03 2ovxA1 LEU 187 H -0.01 0.11 0.16 -0.55 8.37 8.08 2ovxA1 LEU 187 HA -0.06 0.02 0.46 -0.75 4.35 4.02 2ovxA1 LEU 187 HB2 0.03 0.02 0.12 -0.04 1.64 1.78 2ovxA1 LEU 187 HB3 0.10 -0.09 0.14 -0.04 1.64 1.76 2ovxA1 LEU 187 HG 0.15 -0.09 -0.24 -0.04 1.64 1.42 2ovxA1 LEU 187 HD13 -0.03 0.01 0.08 -0.04 0.93 0.95 2ovxA1 LEU 187 HD23 0.15 0.01 -0.10 -0.04 0.89 0.90 2ovxA1 LEU 188 H -0.14 0.13 0.23 -0.55 8.37 8.05 2ovxA1 LEU 188 HA -0.30 0.15 0.67 -0.75 4.35 4.11 2ovxA1 LEU 188 HB2 -0.14 0.03 0.05 -0.04 1.64 1.55 2ovxA1 LEU 188 HB3 -0.20 -0.08 0.03 -0.04 1.64 1.35 2ovxA1 LEU 188 HG -0.33 0.17 0.03 -0.04 1.64 1.47 2ovxA1 LEU 188 HD13 -0.46 -0.02 -0.02 -0.04 0.93 0.39 2ovxA1 LEU 188 HD23 -1.14 -0.01 -0.16 -0.04 0.89 -0.46 2ovxA1 ALA 189 H -0.10 0.27 0.17 -0.55 8.40 8.19 2ovxA1 ALA 189 HA -0.33 0.02 0.41 -0.75 4.34 3.68 2ovxA1 ALA 189 HB3 -0.40 0.10 0.07 -0.04 1.41 1.14 2ovxA1 HIS 190 H -0.13 0.65 0.36 -0.55 8.41 8.75 2ovxA1 HIS 190 HA -0.24 0.09 0.49 -0.75 4.63 4.22 2ovxA1 HIS 190 HB2 -0.97 0.08 0.07 -0.04 3.26 2.40 2ovxA1 HIS 190 HB3 -0.42 0.09 -0.02 -0.04 3.20 2.81 2ovxA1 HIS 190 HD2 -0.41 0.02 -0.15 -0.04 6.97 6.39 2ovxA1 HIS 190 HE1 0.69 -0.07 -0.12 -0.04 7.75 8.20 2ovxA1 ALA 191 H -0.16 0.31 0.18 -0.55 8.40 8.18 2ovxA1 ALA 191 HA 0.07 0.24 1.01 -0.75 4.34 4.90 2ovxA1 ALA 191 HB3 0.09 -0.01 -0.06 -0.04 1.41 1.39 2ovxA1 PHE 192 H 0.40 0.54 0.19 -0.55 8.34 8.91 2ovxA1 PHE 192 HA -0.14 0.17 0.69 -0.75 4.62 4.59 2ovxA1 PHE 192 HB2 -0.07 -0.00 0.21 -0.04 3.15 3.24 2ovxA1 PHE 192 HB3 -0.21 0.04 0.02 -0.04 3.06 2.87 2ovxA1 PHE 192 HD2 -0.34 0.13 -0.02 -0.04 7.28 7.01 2ovxA1 PHE 192 HE2 -0.44 -0.05 -0.11 -0.04 7.38 6.74 2ovxA1 PHE 192 HZ -0.01 -0.12 -0.10 -0.04 7.32 7.04 2ovxA1 PRO 193 HA -0.05 0.30 0.41 -0.51 4.44 4.59 2ovxA1 PRO 193 HB2 -0.15 0.03 0.03 -0.04 2.28 2.15 2ovxA1 PRO 193 HB3 -0.09 0.05 0.09 -0.04 2.02 2.03 2ovxA1 PRO 193 HG2 -0.12 -0.01 -0.07 -0.04 2.03 1.79 2ovxA1 PRO 193 HG3 -0.14 -0.01 -0.30 -0.04 2.03 1.54 2ovxA1 PRO 193 HD2 -0.14 -0.06 0.13 -0.04 3.68 3.57 2ovxA1 PRO 193 HD3 -0.15 0.42 0.10 -0.04 3.65 3.98 2ovxA1 PRO 194 HA -1.32 0.08 0.29 -0.51 4.44 2.98 2ovxA1 PRO 194 HB2 -0.69 -0.00 -0.47 -0.04 2.28 1.07 2ovxA1 PRO 194 HB3 -2.08 -0.10 -0.23 -0.04 2.02 -0.43 2ovxA1 PRO 194 HG2 -0.42 0.08 -0.16 -0.04 2.03 1.49 2ovxA1 PRO 194 HG3 -0.78 0.24 0.01 -0.04 2.03 1.46 2ovxA1 PRO 194 HD2 -0.25 0.17 0.11 -0.04 3.68 3.67 2ovxA1 PRO 194 HD3 -0.14 0.15 -0.04 -0.04 3.65 3.58 2ovxA1 GLY 195 H -1.12 0.26 0.07 -0.55 8.43 7.09 2ovxA1 GLY 195 HA2 -0.22 -0.06 0.26 -0.51 4.01 3.48 2ovxA1 GLY 195 HA3 -0.19 0.14 0.59 -0.51 4.01 4.04 2ovxA1 PRO 196 HA 0.13 0.20 0.65 -0.51 4.44 4.91 2ovxA1 PRO 196 HB2 0.02 -0.02 0.07 -0.04 2.28 2.31 2ovxA1 PRO 196 HB3 0.04 0.01 0.09 -0.04 2.02 2.13 2ovxA1 PRO 196 HG2 -0.02 -0.00 0.01 -0.04 2.03 1.98 2ovxA1 PRO 196 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 2ovxA1 PRO 196 HD2 -0.06 0.12 0.22 -0.04 3.68 3.91 2ovxA1 PRO 196 HD3 -0.03 0.10 0.14 -0.04 3.65 3.82 2ovxA1 GLY 197 H 0.06 0.10 0.16 -0.55 8.43 8.20 2ovxA1 GLY 197 HA2 0.03 0.02 0.35 -0.51 4.01 3.89 2ovxA1 GLY 197 HA3 -0.01 -0.06 0.46 -0.51 4.01 3.89 2ovxA1 ILE 198 H -0.10 0.05 0.19 -0.55 8.25 7.84 2ovxA1 ILE 198 HA -0.09 0.06 0.38 -0.75 4.18 3.77 2ovxA1 ILE 198 HB -0.21 -0.06 0.11 -0.04 1.89 1.68 2ovxA1 ILE 198 HG12 -1.46 0.03 -0.01 -0.04 1.49 0.01 2ovxA1 ILE 198 HG13 -0.26 0.01 0.06 -0.04 1.21 0.98 2ovxA1 ILE 198 HG23 -0.48 0.00 -0.10 -0.04 0.93 0.31 2ovxA1 ILE 198 HD13 -0.35 -0.02 -0.04 -0.04 0.88 0.43 2ovxA1 GLN 199 H -0.09 0.21 -0.42 -0.55 8.47 7.63 2ovxA1 GLN 199 HA -0.02 -0.08 0.25 -0.75 4.36 3.76 2ovxA1 GLN 199 HB2 -0.03 -0.03 -0.60 -0.04 2.15 1.46 2ovxA1 GLN 199 HB3 -0.11 0.31 -0.43 -0.04 2.02 1.74 2ovxA1 GLN 199 HG2 -0.09 -0.04 -0.00 -0.04 2.40 2.23 2ovxA1 GLN 199 HG3 -0.10 -0.07 -0.04 -0.04 2.39 2.14 2ovxA1 GLN 199 HE21 -0.06 -0.03 -0.06 -0.04 6.97 6.79 2ovxA1 GLN 199 HE22 -0.10 -0.08 -0.04 -0.04 7.69 7.43 2ovxA1 GLY 200 H 0.15 0.24 -0.24 -0.55 8.43 8.04 2ovxA1 GLY 200 HA2 0.35 0.15 0.32 -0.51 4.01 4.31 2ovxA1 GLY 200 HA3 0.63 0.08 0.53 -0.51 4.01 4.74 2ovxA1 ASP 201 H 0.15 0.48 -0.28 -0.55 8.40 8.20 2ovxA1 ASP 201 HA 0.20 -0.06 0.63 -0.75 4.63 4.65 2ovxA1 ASP 201 HB2 -0.00 0.02 0.15 -0.04 2.71 2.83 2ovxA1 ASP 201 HB3 0.22 -0.00 0.11 -0.04 2.70 2.98 2ovxA1 ALA 202 H 0.22 0.49 0.27 -0.55 8.40 8.83 2ovxA1 ALA 202 HA 0.08 0.23 1.12 -0.75 4.34 5.01 2ovxA1 ALA 202 HB3 0.17 -0.01 -0.06 -0.04 1.41 1.46 2ovxA1 HIS 203 H 0.09 0.81 0.39 -0.55 8.41 9.15 2ovxA1 HIS 203 HA 0.09 0.29 1.12 -0.75 4.63 5.37 2ovxA1 HIS 203 HB2 0.38 0.01 0.10 -0.04 3.26 3.71 2ovxA1 HIS 203 HB3 0.25 -0.05 -0.07 -0.04 3.20 3.29 2ovxA1 HIS 203 HD2 0.20 0.15 -0.58 -0.04 6.97 6.70 2ovxA1 HIS 203 HE1 0.27 -0.06 -0.08 -0.04 7.75 7.83 2ovxA1 PHE 204 H 0.07 0.64 0.45 -0.55 8.34 8.96 2ovxA1 PHE 204 HA -0.24 0.19 1.11 -0.75 4.62 4.93 2ovxA1 PHE 204 HB2 -1.08 -0.06 0.08 -0.04 3.15 2.05 2ovxA1 PHE 204 HB3 -0.57 0.02 -0.03 -0.04 3.06 2.45 2ovxA1 PHE 204 HD2 -0.66 0.07 -0.12 -0.04 7.28 6.54 2ovxA1 PHE 204 HE2 -0.31 0.00 -0.24 -0.04 7.38 6.79 2ovxA1 PHE 204 HZ -0.48 0.02 -0.10 -0.04 7.32 6.71 2ovxA1 ASP 205 H -0.40 0.60 0.26 -0.55 8.40 8.31 2ovxA1 ASP 205 HA -0.73 0.19 0.61 -0.75 4.63 3.94 2ovxA1 ASP 205 HB2 -1.54 0.03 -0.06 -0.04 2.71 1.09 2ovxA1 ASP 205 HB3 -0.36 0.11 0.23 -0.04 2.70 2.64 2ovxA1 ASP 206 H 0.14 0.74 0.39 -0.55 8.40 9.13 2ovxA1 ASP 206 HA 0.58 0.10 0.45 -0.75 4.63 5.00 2ovxA1 ASP 206 HB2 0.32 0.02 0.04 -0.04 2.71 3.04 2ovxA1 ASP 206 HB3 0.16 0.01 -0.05 -0.04 2.70 2.78 2ovxA1 ASP 207 H 0.01 0.07 -0.52 -0.55 8.40 7.41 2ovxA1 ASP 207 HA 0.01 0.13 0.63 -0.75 4.63 4.65 2ovxA1 ASP 207 HB2 -0.01 0.01 -0.06 -0.04 2.71 2.61 2ovxA1 ASP 207 HB3 -0.02 -0.07 -0.09 -0.04 2.70 2.48 2ovxA1 GLU 208 H -0.13 0.38 -0.21 -0.55 8.60 8.09 2ovxA1 GLU 208 HA -0.24 -0.00 0.58 -0.75 4.29 3.86 2ovxA1 GLU 208 HB2 -1.35 0.06 -0.02 -0.04 2.09 0.74 2ovxA1 GLU 208 HB3 -0.84 -0.10 0.00 -0.04 1.99 1.02 2ovxA1 GLU 208 HG2 -0.30 0.14 0.13 -0.04 2.34 2.26 2ovxA1 GLU 208 HG3 -0.68 -0.02 0.07 -0.04 2.34 1.67 2ovxA1 LEU 209 H -0.29 0.10 0.10 -0.55 8.37 7.74 2ovxA1 LEU 209 HA -0.15 0.18 0.72 -0.75 4.35 4.34 2ovxA1 LEU 209 HB2 -0.14 0.05 0.07 -0.04 1.64 1.57 2ovxA1 LEU 209 HB3 -0.21 -0.13 0.23 -0.04 1.64 1.49 2ovxA1 LEU 209 HG -0.10 0.03 -0.24 -0.04 1.64 1.29 2ovxA1 LEU 209 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.84 2ovxA1 LEU 209 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.64 2ovxA1 TRP 210 H 0.01 0.20 0.04 -0.55 7.97 7.67 2ovxA1 TRP 210 HA 0.05 0.15 0.70 -0.75 4.62 4.77 2ovxA1 TRP 210 HB2 -0.01 -0.10 0.10 -0.04 3.23 3.18 2ovxA1 TRP 210 HB3 0.02 0.00 -0.01 -0.04 3.23 3.21 2ovxA1 TRP 210 HD1 0.07 -0.05 -0.01 -0.04 7.22 7.19 2ovxA1 TRP 210 HE1 0.15 0.11 -0.37 -0.04 10.20 10.06 2ovxA1 TRP 210 HE3 0.08 0.12 -0.15 -0.04 7.59 7.60 2ovxA1 TRP 210 HZ2 -0.04 0.16 0.06 -0.04 7.44 7.58 2ovxA1 TRP 210 HZ3 0.06 -0.00 -0.34 -0.04 7.13 6.81 2ovxA1 TRP 210 HH2 -0.04 0.01 -0.11 -0.04 7.19 7.01 2ovxA1 SER 211 H 0.28 0.71 0.29 -0.55 8.46 9.20 2ovxA1 SER 211 HA 0.08 0.13 0.61 -0.75 4.49 4.56 2ovxA1 SER 211 HB2 -0.00 0.01 -0.28 -0.04 3.95 3.64 2ovxA1 SER 211 HB3 0.01 0.11 -0.20 -0.04 3.93 3.81 2ovxA1 LEU 212 H 0.03 0.46 0.14 -0.55 8.37 8.46 2ovxA1 LEU 212 HA 0.17 -0.10 0.63 -0.75 4.35 4.29 2ovxA1 LEU 212 HB2 0.03 0.05 -0.04 -0.04 1.64 1.63 2ovxA1 LEU 212 HB3 0.07 -0.02 0.08 -0.04 1.64 1.73 2ovxA1 LEU 212 HG 0.06 0.02 -0.43 -0.04 1.64 1.25 2ovxA1 LEU 212 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.85 2ovxA1 LEU 212 HD23 0.13 0.01 0.19 -0.04 0.89 1.18 2ovxA1 GLY 213 H 0.23 -0.00 0.12 -0.55 8.43 8.22 2ovxA1 GLY 213 HA2 0.08 -0.01 0.32 -0.51 4.01 3.89 2ovxA1 GLY 213 HA3 -0.07 0.07 0.40 -0.51 4.01 3.89 2ovxA1 LYS 214 H -0.39 0.02 0.14 -0.55 8.42 7.63 2ovxA1 LYS 214 HA -0.88 0.06 0.40 -0.75 4.32 3.15 2ovxA1 LYS 214 HB2 -0.17 -0.01 0.05 -0.04 1.87 1.71 2ovxA1 LYS 214 HB3 -0.17 -0.01 0.08 -0.04 1.79 1.65 2ovxA1 LYS 214 HG2 -0.05 0.05 0.01 -0.04 1.46 1.43 2ovxA1 LYS 214 HG3 -0.14 -0.08 0.05 -0.04 1.46 1.26 2ovxA1 LYS 214 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.65 2ovxA1 LYS 214 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2ovxA1 LYS 214 HE2 0.12 0.02 -0.00 -0.04 2.99 3.09 2ovxA1 LYS 214 HE3 0.15 -0.03 0.00 -0.04 2.99 3.07 2ovxA1 GLY 215 H -0.19 0.05 0.14 -0.55 8.43 7.88 2ovxA1 GLY 215 HA2 -0.10 -0.07 0.33 -0.51 4.01 3.65 2ovxA1 GLY 215 HA3 -0.12 0.25 0.87 -0.51 4.01 4.50 2ovxA1 GLN 391 H -0.10 0.03 0.13 -0.55 8.47 7.99 2ovxA1 GLN 391 HA -0.16 0.09 0.50 -0.75 4.36 4.03 2ovxA1 GLN 391 HB2 -0.14 -0.01 0.07 -0.04 2.15 2.03 2ovxA1 GLN 391 HB3 -0.11 -0.00 0.13 -0.04 2.02 1.99 2ovxA1 GLN 391 HG2 -0.08 0.01 0.04 -0.04 2.40 2.33 2ovxA1 GLN 391 HG3 -0.08 -0.06 0.14 -0.04 2.39 2.35 2ovxA1 GLN 391 HE21 -0.06 0.03 -0.03 -0.04 6.97 6.87 2ovxA1 GLN 391 HE22 -0.06 -0.02 0.03 -0.04 7.69 7.60 2ovxA1 GLY 392 H -0.31 0.01 0.16 -0.55 8.43 7.74 2ovxA1 GLY 392 HA2 -0.37 -0.10 0.42 -0.51 4.01 3.46 2ovxA1 GLY 392 HA3 -0.19 0.18 0.58 -0.51 4.01 4.06 2ovxA1 TYR 393 H -0.22 0.59 0.29 -0.55 8.29 8.41 2ovxA1 TYR 393 HA -0.33 0.21 0.86 -0.75 4.56 4.55 2ovxA1 TYR 393 HB2 -0.80 -0.03 -0.02 -0.04 3.06 2.17 2ovxA1 TYR 393 HB3 -0.44 0.02 -0.09 -0.04 2.98 2.44 2ovxA1 TYR 393 HD2 -1.38 -0.04 -0.03 -0.04 7.15 5.65 2ovxA1 TYR 393 HE2 -0.29 -0.02 -0.00 -0.04 6.85 6.49 2ovxA1 SER 394 H 0.47 0.18 0.03 -0.55 8.46 8.60 2ovxA1 SER 394 HA 0.30 0.23 0.27 -0.75 4.49 4.54 2ovxA1 SER 394 HB2 0.47 0.16 0.05 -0.04 3.95 4.59 2ovxA1 SER 394 HB3 0.54 0.03 0.17 -0.04 3.93 4.63 2ovxA1 LEU 395 H 0.30 0.74 0.39 -0.55 8.37 9.25 2ovxA1 LEU 395 HA 0.03 0.07 0.36 -0.75 4.35 4.05 2ovxA1 LEU 395 HB2 0.04 0.04 0.11 -0.04 1.64 1.78 2ovxA1 LEU 395 HB3 -0.05 0.01 0.09 -0.04 1.64 1.64 2ovxA1 LEU 395 HG -0.55 -0.00 -0.16 -0.04 1.64 0.88 2ovxA1 LEU 395 HD13 -1.18 -0.00 -0.02 -0.04 0.93 -0.31 2ovxA1 LEU 395 HD23 -0.48 0.00 -0.05 -0.04 0.89 0.33 2ovxA1 PHE 396 H 0.26 0.09 -0.12 -0.55 8.34 8.01 2ovxA1 PHE 396 HA -0.05 0.15 0.36 -0.75 4.62 4.32 2ovxA1 PHE 396 HB2 0.01 0.02 0.12 -0.04 3.15 3.25 2ovxA1 PHE 396 HB3 0.08 -0.11 0.12 -0.04 3.06 3.12 2ovxA1 PHE 396 HD2 0.03 0.04 0.02 -0.04 7.28 7.33 2ovxA1 PHE 396 HE2 -0.02 0.06 -0.31 -0.04 7.38 7.07 2ovxA1 PHE 396 HZ -0.05 0.05 -0.05 -0.04 7.32 7.23 2ovxA1 LEU 397 H 0.18 0.04 -0.14 -0.55 8.37 7.90 2ovxA1 LEU 397 HA -0.42 0.11 0.44 -0.75 4.35 3.73 2ovxA1 LEU 397 HB2 0.25 -0.03 0.10 -0.04 1.64 1.92 2ovxA1 LEU 397 HB3 -0.01 0.11 0.01 -0.04 1.64 1.71 2ovxA1 LEU 397 HG 0.18 -0.15 0.07 -0.04 1.64 1.70 2ovxA1 LEU 397 HD13 -0.08 0.04 0.07 -0.04 0.93 0.92 2ovxA1 LEU 397 HD23 -0.24 0.04 0.03 -0.04 0.89 0.68 2ovxA1 VAL 398 H 0.23 0.49 -0.15 -0.55 8.24 8.26 2ovxA1 VAL 398 HA 0.15 0.09 0.36 -0.75 4.13 3.97 2ovxA1 VAL 398 HB 0.32 0.03 0.02 -0.04 2.12 2.44 2ovxA1 VAL 398 HG13 0.26 0.00 -0.20 -0.04 0.97 0.99 2ovxA1 VAL 398 HG23 0.39 0.01 -0.06 -0.04 0.95 1.25 2ovxA1 ALA 399 H -0.01 0.56 -0.25 -0.55 8.40 8.16 2ovxA1 ALA 399 HA -0.09 0.00 0.32 -0.75 4.34 3.82 2ovxA1 ALA 399 HB3 -0.31 0.01 0.03 -0.04 1.41 1.11 2ovxA1 ALA 400 H -0.26 0.52 -0.18 -0.55 8.40 7.93 2ovxA1 ALA 400 HA -0.01 0.02 0.30 -0.75 4.34 3.90 2ovxA1 ALA 400 HB3 -0.34 0.03 0.11 -0.04 1.41 1.17 2ovxA1 HIS 401 H 0.06 0.46 -0.32 -0.55 8.41 8.07 2ovxA1 HIS 401 HA 0.12 -0.01 0.33 -0.75 4.63 4.32 2ovxA1 HIS 401 HB2 0.02 0.06 0.08 -0.04 3.26 3.38 2ovxA1 HIS 401 HB3 0.02 0.08 0.13 -0.04 3.20 3.39 2ovxA1 HIS 401 HD2 0.14 -0.03 -0.31 -0.04 6.97 6.72 2ovxA1 HIS 401 HE1 0.03 0.03 -0.51 -0.04 7.75 7.26 2ovxA1 GLN 402 H 0.02 0.63 -0.07 -0.55 8.47 8.50 2ovxA1 GLN 402 HA 0.16 0.02 0.32 -0.75 4.36 4.11 2ovxA1 GLN 402 HB2 -0.29 0.06 0.02 -0.04 2.15 1.91 2ovxA1 GLN 402 HB3 -0.14 -0.04 -0.12 -0.04 2.02 1.69 2ovxA1 GLN 402 HG2 -0.10 0.31 -0.10 -0.04 2.40 2.47 2ovxA1 GLN 402 HG3 -0.67 -0.07 -0.19 -0.04 2.39 1.42 2ovxA1 GLN 402 HE21 0.08 0.03 -0.17 -0.04 6.97 6.87 2ovxA1 GLN 402 HE22 -0.04 0.02 -0.30 -0.04 7.69 7.32 2ovxA1 PHE 403 H -0.18 0.70 -0.26 -0.55 8.34 8.05 2ovxA1 PHE 403 HA -0.04 0.05 0.37 -0.75 4.62 4.24 2ovxA1 PHE 403 HB2 0.02 0.11 -0.04 -0.04 3.15 3.21 2ovxA1 PHE 403 HB3 -0.19 -0.04 -0.06 -0.04 3.06 2.73 2ovxA1 PHE 403 HD2 -0.43 -0.00 -0.28 -0.04 7.28 6.52 2ovxA1 PHE 403 HE2 -0.50 -0.01 -0.07 -0.04 7.38 6.76 2ovxA1 PHE 403 HZ -0.83 -0.09 -0.08 -0.04 7.32 6.28 2ovxA1 GLY 404 H 0.01 0.36 -0.48 -0.55 8.43 7.78 2ovxA1 GLY 404 HA2 -1.00 -0.00 0.41 -0.51 4.01 2.91 2ovxA1 GLY 404 HA3 -0.37 0.04 0.26 -0.51 4.01 3.42 2ovxA1 HIS 405 H -0.19 0.34 -0.18 -0.55 8.41 7.84 2ovxA1 HIS 405 HA -0.11 0.28 0.44 -0.75 4.63 4.48 2ovxA1 HIS 405 HB2 -0.04 0.09 0.14 -0.04 3.26 3.42 2ovxA1 HIS 405 HB3 -0.04 0.12 -0.09 -0.04 3.20 3.14 2ovxA1 HIS 405 HD2 0.07 -0.11 -0.10 -0.04 6.97 6.78 2ovxA1 HIS 405 HE1 -0.55 -0.15 -0.08 -0.04 7.75 6.93 2ovxA1 ALA 406 H 0.15 0.52 -0.17 -0.55 8.40 8.35 2ovxA1 ALA 406 HA 0.19 0.23 0.25 -0.75 4.34 4.25 2ovxA1 ALA 406 HB3 0.28 0.00 0.02 -0.04 1.41 1.66 2ovxA1 LEU 407 H 0.01 0.28 -0.77 -0.55 8.37 7.35 2ovxA1 LEU 407 HA 0.41 0.06 0.78 -0.75 4.35 4.85 2ovxA1 LEU 407 HB2 -0.23 0.10 0.13 -0.04 1.64 1.60 2ovxA1 LEU 407 HB3 0.05 -0.09 0.14 -0.04 1.64 1.69 2ovxA1 LEU 407 HG -0.01 0.24 -0.04 -0.04 1.64 1.79 2ovxA1 LEU 407 HD13 -0.37 -0.05 -0.07 -0.04 0.93 0.40 2ovxA1 LEU 407 HD23 0.21 -0.01 -0.03 -0.04 0.89 1.01 2ovxA1 GLY 408 H 0.00 0.55 -0.17 -0.55 8.43 8.27 2ovxA1 GLY 408 HA2 -0.07 -0.01 0.35 -0.51 4.01 3.77 2ovxA1 GLY 408 HA3 -0.04 0.14 0.86 -0.51 4.01 4.46 2ovxA1 LEU 409 H -0.10 0.46 0.05 -0.55 8.37 8.24 2ovxA1 LEU 409 HA -0.04 0.04 0.56 -0.75 4.35 4.15 2ovxA1 LEU 409 HB2 -0.24 -0.01 -0.15 -0.04 1.64 1.19 2ovxA1 LEU 409 HB3 -0.10 0.05 -0.06 -0.04 1.64 1.49 2ovxA1 LEU 409 HG -0.22 0.07 -0.06 -0.04 1.64 1.39 2ovxA1 LEU 409 HD13 -0.25 -0.05 -0.01 -0.04 0.93 0.58 2ovxA1 LEU 409 HD23 0.01 -0.01 -0.27 -0.04 0.89 0.58 2ovxA1 ASP 410 H -0.02 0.06 0.15 -0.55 8.40 8.05 2ovxA1 ASP 410 HA 0.00 0.18 0.77 -0.75 4.63 4.83 2ovxA1 ASP 410 HB2 0.00 -0.01 0.09 -0.04 2.71 2.75 2ovxA1 ASP 410 HB3 -0.01 -0.10 0.17 -0.04 2.70 2.72 2ovxA1 HIS 411 H -0.01 0.06 0.12 -0.55 8.41 8.04 2ovxA1 HIS 411 HA 0.04 0.24 0.49 -0.75 4.63 4.64 2ovxA1 HIS 411 HB2 0.05 -0.09 0.10 -0.04 3.26 3.29 2ovxA1 HIS 411 HB3 0.05 0.08 0.09 -0.04 3.20 3.38 2ovxA1 HIS 411 HD2 0.17 0.09 -0.07 -0.04 6.97 7.11 2ovxA1 HIS 411 HE1 0.03 -0.02 0.01 -0.04 7.75 7.72 2ovxA1 SER 412 H 0.18 0.51 -0.06 -0.55 8.46 8.54 2ovxA1 SER 412 HA 0.09 0.18 0.77 -0.75 4.49 4.77 2ovxA1 SER 412 HB2 0.08 0.06 -0.07 -0.04 3.95 3.98 2ovxA1 SER 412 HB3 0.12 0.01 -0.25 -0.04 3.93 3.77 2ovxA1 SER 413 H 0.06 0.13 0.11 -0.55 8.46 8.21 2ovxA1 SER 413 HA 0.15 0.21 0.60 -0.75 4.49 4.70 2ovxA1 SER 413 HB2 0.05 0.01 0.10 -0.04 3.95 4.07 2ovxA1 SER 413 HB3 0.05 0.06 0.03 -0.04 3.93 4.03 2ovxA1 VAL 414 H -0.01 -0.03 -0.20 -0.55 8.24 7.46 2ovxA1 VAL 414 HA -0.16 0.22 0.64 -0.75 4.13 4.08 2ovxA1 VAL 414 HB -0.25 -0.09 0.11 -0.04 2.12 1.85 2ovxA1 VAL 414 HG13 -0.48 -0.06 -0.06 -0.04 0.97 0.34 2ovxA1 VAL 414 HG23 -0.08 0.00 0.00 -0.04 0.95 0.83 2ovxA1 PRO 415 HA -1.89 0.14 0.32 -0.51 4.44 2.51 2ovxA1 PRO 415 HB2 -0.29 -0.02 0.01 -0.04 2.28 1.94 2ovxA1 PRO 415 HB3 -0.46 0.06 0.05 -0.04 2.02 1.63 2ovxA1 PRO 415 HG2 -0.20 0.01 0.08 -0.04 2.03 1.88 2ovxA1 PRO 415 HG3 -0.41 0.10 0.06 -0.04 2.03 1.75 2ovxA1 PRO 415 HD2 -0.22 0.01 0.21 -0.04 3.68 3.65 2ovxA1 PRO 415 HD3 -0.20 0.40 0.41 -0.04 3.65 4.22 2ovxA1 GLU 416 H -0.29 -0.01 -0.32 -0.55 8.60 7.42 2ovxA1 GLU 416 HA -0.12 0.26 0.68 -0.75 4.29 4.35 2ovxA1 GLU 416 HB2 -0.08 -0.10 -0.00 -0.04 2.09 1.87 2ovxA1 GLU 416 HB3 0.05 0.05 0.09 -0.04 1.99 2.14 2ovxA1 GLU 416 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.28 2ovxA1 GLU 416 HG3 -0.08 0.08 -0.09 -0.04 2.34 2.21 2ovxA1 ALA 417 H -0.24 0.42 -0.30 -0.55 8.40 7.73 2ovxA1 ALA 417 HA -0.01 0.04 0.65 -0.75 4.34 4.27 2ovxA1 ALA 417 HB3 -0.10 -0.02 0.06 -0.04 1.41 1.30 2ovxA1 LEU 418 H 0.06 -0.02 0.25 -0.55 8.37 8.11 2ovxA1 LEU 418 HA 0.05 0.19 0.47 -0.75 4.35 4.30 2ovxA1 LEU 418 HB2 -0.05 0.26 0.09 -0.04 1.64 1.89 2ovxA1 LEU 418 HB3 0.06 -0.14 0.10 -0.04 1.64 1.61 2ovxA1 LEU 418 HG 0.17 0.02 -0.28 -0.04 1.64 1.52 2ovxA1 LEU 418 HD13 -0.02 0.03 0.05 -0.04 0.93 0.95 2ovxA1 LEU 418 HD23 -0.13 -0.03 -0.24 -0.04 0.89 0.45 2ovxA1 MET 419 H 0.13 -0.08 -0.17 -0.55 8.47 7.80 2ovxA1 MET 419 HA 0.06 0.22 0.47 -0.75 4.52 4.51 2ovxA1 MET 419 HB2 0.10 -0.13 -0.00 -0.04 2.15 2.07 2ovxA1 MET 419 HB3 0.03 0.13 0.09 -0.04 2.03 2.24 2ovxA1 MET 419 HG2 0.22 -0.16 -0.02 -0.04 2.63 2.63 2ovxA1 MET 419 HG3 0.01 0.11 -0.06 -0.04 2.56 2.58 2ovxA1 MET 419 HE3 -0.81 0.04 -0.20 -0.04 2.10 1.08 2ovxA1 TYR 420 H 0.22 0.34 -0.75 -0.55 8.29 7.55 2ovxA1 TYR 420 HA -0.01 0.19 0.50 -0.75 4.56 4.48 2ovxA1 TYR 420 HB2 -0.04 0.04 -0.02 -0.04 3.06 3.00 2ovxA1 TYR 420 HB3 -0.04 0.14 0.06 -0.04 2.98 3.11 2ovxA1 TYR 420 HD2 -0.05 0.13 -0.18 -0.04 7.15 7.02 2ovxA1 TYR 420 HE2 -0.03 -0.02 -0.11 -0.04 6.85 6.64 2ovxA1 PRO 421 HA -0.40 0.08 0.37 -0.51 4.44 3.98 2ovxA1 PRO 421 HB2 -0.43 -0.02 0.21 -0.04 2.28 1.99 2ovxA1 PRO 421 HB3 -1.51 0.03 0.11 -0.04 2.02 0.61 2ovxA1 PRO 421 HG2 -0.58 0.00 0.04 -0.04 2.03 1.45 2ovxA1 PRO 421 HG3 -0.36 0.01 0.08 -0.04 2.03 1.71 2ovxA1 PRO 421 HD2 -0.55 0.13 0.17 -0.04 3.68 3.39 2ovxA1 PRO 421 HD3 -0.31 0.14 0.29 -0.04 3.65 3.73 2ovxA1 MET 422 H -0.21 0.75 -0.02 -0.55 8.47 8.44 2ovxA1 MET 422 HA -0.11 0.01 0.62 -0.75 4.52 4.28 2ovxA1 MET 422 HB2 -0.38 -0.04 -0.34 -0.04 2.15 1.34 2ovxA1 MET 422 HB3 0.06 0.01 -0.16 -0.04 2.03 1.91 2ovxA1 MET 422 HG2 -0.19 0.18 0.02 -0.04 2.63 2.60 2ovxA1 MET 422 HG3 -0.02 -0.06 -0.08 -0.04 2.56 2.36 2ovxA1 MET 422 HE3 0.07 0.02 -0.12 -0.04 2.10 2.02 2ovxA1 TYR 423 H 0.10 0.10 0.09 -0.55 8.29 8.03 2ovxA1 TYR 423 HA 0.01 0.14 0.57 -0.75 4.56 4.52 2ovxA1 TYR 423 HB2 -0.02 0.00 0.07 -0.04 3.06 3.07 2ovxA1 TYR 423 HB3 0.13 -0.02 0.12 -0.04 2.98 3.17 2ovxA1 TYR 423 HD2 0.14 0.03 -0.15 -0.04 7.15 7.12 2ovxA1 TYR 423 HE2 0.17 0.01 -0.03 -0.04 6.85 6.97 2ovxA1 ARG 424 H -0.53 0.32 0.16 -0.55 8.46 7.86 2ovxA1 ARG 424 HA -0.07 0.05 0.65 -0.75 4.34 4.21 2ovxA1 ARG 424 HB2 -0.03 -0.02 -0.00 -0.04 1.90 1.80 2ovxA1 ARG 424 HB3 -0.01 0.06 -0.25 -0.04 1.80 1.56 2ovxA1 ARG 424 HG2 -0.10 0.08 0.08 -0.04 1.67 1.69 2ovxA1 ARG 424 HG3 -0.12 -0.05 -0.15 -0.04 1.67 1.30 2ovxA1 ARG 424 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.09 2ovxA1 ARG 424 HD3 -0.04 0.14 -0.02 -0.04 3.22 3.26 2ovxA1 PHE 425 H 0.05 0.13 0.11 -0.55 8.34 8.08 2ovxA1 PHE 425 HA -0.20 0.14 0.84 -0.75 4.62 4.64 2ovxA1 PHE 425 HB2 0.07 -0.01 0.04 -0.04 3.15 3.20 2ovxA1 PHE 425 HB3 0.02 -0.02 0.11 -0.04 3.06 3.13 2ovxA1 PHE 425 HD2 0.07 -0.04 -0.23 -0.04 7.28 7.03 2ovxA1 PHE 425 HE2 0.06 -0.10 -0.11 -0.04 7.38 7.20 2ovxA1 PHE 425 HZ 0.04 -0.04 -0.09 -0.04 7.32 7.19 2ovxA1 THR 426 H -0.85 0.34 0.23 -0.55 8.28 7.46 2ovxA1 THR 426 HA -0.16 0.05 0.63 -0.75 4.39 4.16 2ovxA1 THR 426 HB -0.12 -0.00 0.09 -0.04 4.32 4.24 2ovxA1 THR 426 HG23 -0.09 -0.01 -0.32 -0.04 1.22 0.76 2ovxA1 GLU 427 H -0.10 0.07 0.13 -0.55 8.60 8.16 2ovxA1 GLU 427 HA -0.15 0.10 0.63 -0.75 4.29 4.11 2ovxA1 GLU 427 HB2 -0.00 0.02 0.06 -0.04 2.09 2.12 2ovxA1 GLU 427 HB3 0.01 -0.04 0.13 -0.04 1.99 2.05 2ovxA1 GLU 427 HG2 0.18 -0.01 -0.00 -0.04 2.34 2.47 2ovxA1 GLU 427 HG3 0.14 -0.04 0.02 -0.04 2.34 2.42 2ovxA1 GLY 428 H -0.03 0.02 0.10 -0.55 8.43 7.97 2ovxA1 GLY 428 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.79 2ovxA1 GLY 428 HA3 -0.05 0.23 0.73 -0.51 4.01 4.41 2ovxA1 PRO 429 HA -0.01 0.05 0.43 -0.51 4.44 4.39 2ovxA1 PRO 429 HB2 -0.05 0.09 0.07 -0.04 2.28 2.35 2ovxA1 PRO 429 HB3 -0.04 0.03 0.10 -0.04 2.02 2.07 2ovxA1 PRO 429 HG2 -0.03 0.04 0.09 -0.04 2.03 2.09 2ovxA1 PRO 429 HG3 -0.02 0.02 0.10 -0.04 2.03 2.09 2ovxA1 PRO 429 HD2 -0.03 0.13 0.17 -0.04 3.68 3.91 2ovxA1 PRO 429 HD3 -0.02 0.04 0.20 -0.04 3.65 3.82 2ovxA1 PRO 430 HA -0.10 0.16 0.43 -0.51 4.44 4.42 2ovxA1 PRO 430 HB2 -0.24 -0.01 0.07 -0.04 2.28 2.05 2ovxA1 PRO 430 HB3 -0.23 0.01 0.09 -0.04 2.02 1.85 2ovxA1 PRO 430 HG2 0.03 0.00 0.07 -0.04 2.03 2.09 2ovxA1 PRO 430 HG3 0.03 0.08 0.08 -0.04 2.03 2.17 2ovxA1 PRO 430 HD2 -0.02 0.06 0.22 -0.04 3.68 3.90 2ovxA1 PRO 430 HD3 0.05 0.10 0.22 -0.04 3.65 3.97 2ovxA1 LEU 431 H -0.15 0.09 -0.14 -0.55 8.37 7.63 2ovxA1 LEU 431 HA -0.13 -0.02 0.63 -0.75 4.35 4.07 2ovxA1 LEU 431 HB2 -0.15 0.02 0.05 -0.04 1.64 1.52 2ovxA1 LEU 431 HB3 -0.14 -0.02 -0.05 -0.04 1.64 1.39 2ovxA1 LEU 431 HG -0.42 -0.02 -0.01 -0.04 1.64 1.14 2ovxA1 LEU 431 HD13 -0.43 0.02 -0.15 -0.04 0.93 0.33 2ovxA1 LEU 431 HD23 -0.95 -0.01 -0.15 -0.04 0.89 -0.27 2ovxA1 HIS 432 H 0.09 -0.05 0.30 -0.55 8.41 8.20 2ovxA1 HIS 432 HA -0.03 0.26 0.67 -0.75 4.63 4.78 2ovxA1 HIS 432 HB2 -0.03 0.40 0.05 -0.04 3.26 3.64 2ovxA1 HIS 432 HB3 -0.00 -0.24 0.17 -0.04 3.20 3.09 2ovxA1 HIS 432 HD2 -0.04 0.19 -0.10 -0.04 6.97 6.98 2ovxA1 HIS 432 HE1 -0.01 0.08 0.01 -0.04 7.75 7.79 2ovxA1 LYS 433 H -0.59 0.24 0.15 -0.55 8.42 7.66 2ovxA1 LYS 433 HA -0.01 0.14 0.37 -0.75 4.32 4.06 2ovxA1 LYS 433 HB2 -0.10 -0.04 0.10 -0.04 1.87 1.80 2ovxA1 LYS 433 HB3 -0.01 0.06 0.04 -0.04 1.79 1.85 2ovxA1 LYS 433 HG2 -0.09 0.06 0.06 -0.04 1.46 1.46 2ovxA1 LYS 433 HG3 -0.26 -0.01 0.12 -0.04 1.46 1.26 2ovxA1 LYS 433 HD2 -0.09 0.04 0.03 -0.04 1.69 1.63 2ovxA1 LYS 433 HD3 -0.11 -0.02 0.03 -0.04 1.68 1.54 2ovxA1 LYS 433 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2ovxA1 LYS 433 HE3 -0.02 0.03 0.02 -0.04 2.99 2.97 2ovxA1 ASP 434 H 0.82 0.04 -0.31 -0.55 8.40 8.41 2ovxA1 ASP 434 HA 0.12 0.14 0.41 -0.75 4.63 4.55 2ovxA1 ASP 434 HB2 0.09 0.02 0.07 -0.04 2.71 2.85 2ovxA1 ASP 434 HB3 0.04 -0.07 0.04 -0.04 2.70 2.67 2ovxA1 ASP 435 H 0.19 0.12 -0.18 -0.55 8.40 7.98 2ovxA1 ASP 435 HA 0.22 0.11 0.47 -0.75 4.63 4.68 2ovxA1 ASP 435 HB2 0.09 0.11 0.19 -0.04 2.71 3.05 2ovxA1 ASP 435 HB3 0.28 0.13 0.04 -0.04 2.70 3.11 2ovxA1 VAL 436 H 0.12 0.42 -0.10 -0.55 8.24 8.13 2ovxA1 VAL 436 HA 0.20 0.09 0.40 -0.75 4.13 4.07 2ovxA1 VAL 436 HB 0.07 0.02 0.11 -0.04 2.12 2.28 2ovxA1 VAL 436 HG13 0.08 0.02 -0.06 -0.04 0.97 0.96 2ovxA1 VAL 436 HG23 0.02 0.03 -0.09 -0.04 0.95 0.87 2ovxA1 ASN 437 H 0.11 0.62 -0.08 -0.55 8.53 8.64 2ovxA1 ASN 437 HA 0.09 0.04 0.41 -0.75 4.76 4.55 2ovxA1 ASN 437 HB2 0.07 0.02 0.16 -0.04 2.88 3.09 2ovxA1 ASN 437 HB3 0.05 -0.01 -0.01 -0.04 2.79 2.77 2ovxA1 ASN 437 HD21 0.04 -0.07 -0.06 -0.04 7.03 6.90 2ovxA1 ASN 437 HD22 0.05 -0.06 -0.07 -0.04 7.74 7.62 2ovxA1 GLY 438 H 0.12 0.47 -0.22 -0.55 8.43 8.26 2ovxA1 GLY 438 HA2 0.07 0.01 0.40 -0.51 4.01 3.97 2ovxA1 GLY 438 HA3 0.10 0.05 0.34 -0.51 4.01 3.98 2ovxA1 ILE 439 H 0.23 0.60 -0.04 -0.55 8.25 8.49 2ovxA1 ILE 439 HA 0.13 0.09 0.43 -0.75 4.18 4.07 2ovxA1 ILE 439 HB 0.32 -0.01 0.10 -0.04 1.89 2.25 2ovxA1 ILE 439 HG12 0.30 -0.01 -0.02 -0.04 1.49 1.72 2ovxA1 ILE 439 HG13 0.27 -0.04 -0.04 -0.04 1.21 1.36 2ovxA1 ILE 439 HG23 0.39 0.02 0.00 -0.04 0.93 1.31 2ovxA1 ILE 439 HD13 -0.10 0.01 0.03 -0.04 0.88 0.77 2ovxA1 ARG 440 H 0.17 0.55 -0.13 -0.55 8.46 8.50 2ovxA1 ARG 440 HA 0.14 -0.02 0.53 -0.75 4.34 4.24 2ovxA1 ARG 440 HB2 0.12 0.08 0.18 -0.04 1.90 2.24 2ovxA1 ARG 440 HB3 0.10 -0.07 0.05 -0.04 1.80 1.83 2ovxA1 ARG 440 HG2 0.11 0.02 0.16 -0.04 1.67 1.93 2ovxA1 ARG 440 HG3 0.15 0.03 0.13 -0.04 1.67 1.93 2ovxA1 ARG 440 HD2 0.09 -0.08 -0.05 -0.04 3.22 3.14 2ovxA1 ARG 440 HD3 0.08 -0.09 0.02 -0.04 3.22 3.19 2ovxA1 HIS 441 H 0.18 0.45 -0.28 -0.55 8.41 8.22 2ovxA1 HIS 441 HA 0.01 -0.03 0.37 -0.75 4.63 4.22 2ovxA1 HIS 441 HB2 0.02 0.08 0.15 -0.04 3.26 3.47 2ovxA1 HIS 441 HB3 -0.00 0.14 0.07 -0.04 3.20 3.36 2ovxA1 HIS 441 HD2 -0.02 0.03 -0.06 -0.04 6.97 6.88 2ovxA1 HIS 441 HE1 0.00 -0.06 0.02 -0.04 7.75 7.66 2ovxA1 LEU 442 H 0.03 0.20 -0.56 -0.55 8.37 7.49 2ovxA1 LEU 442 HA -0.26 0.09 0.72 -0.75 4.35 4.15 2ovxA1 LEU 442 HB2 -0.14 0.10 0.14 -0.04 1.64 1.70 2ovxA1 LEU 442 HB3 -0.85 -0.03 0.01 -0.04 1.64 0.73 2ovxA1 LEU 442 HG -0.01 0.01 -0.06 -0.04 1.64 1.54 2ovxA1 LEU 442 HD13 -0.00 0.03 -0.15 -0.04 0.93 0.76 2ovxA1 LEU 442 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.66 2ovxA1 TYR 443 H 0.06 0.45 0.05 -0.55 8.29 8.30 2ovxA1 TYR 443 HA -0.01 0.24 0.84 -0.75 4.56 4.87 2ovxA1 TYR 443 HB2 -0.09 0.02 0.08 -0.04 3.06 3.02 2ovxA1 TYR 443 HB3 -0.44 -0.08 0.04 -0.04 2.98 2.47 2ovxA1 TYR 443 HD2 -0.08 0.04 -0.01 -0.04 7.15 7.06 2ovxA1 TYR 443 HE2 0.10 0.11 0.08 -0.04 6.85 7.10