============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 4 1.040 -5.813 12.139 -13.398 -99.200 -91.000 TRP6 4 1.020 -3.660 13.099 -13.570 -99.200 -91.000 HIS 7 0.900 -13.766 16.383 -18.964 -99.200 -91.000 TYR 8 0.840 -9.805 15.730 -25.250 -99.200 -91.000 TYR 11 0.840 -1.846 4.769 -22.424 -99.200 -91.000 TYR 16 0.840 6.728 -1.455 -24.562 -99.200 -91.000 TYR 27 0.840 -6.020 -5.828 -27.037 -99.200 -91.000 PHE 33 1.000 -4.460 4.159 -19.222 -99.200 -91.000 TRP 36 1.040 -10.262 2.075 -14.614 -99.200 -91.000 TRP6 36 1.020 -11.800 1.777 -12.827 -99.200 -91.000 PHE 44 1.000 -8.107 7.221 -19.270 -99.200 -91.000 PHE 58 1.000 5.709 -3.748 -17.501 -99.200 -91.000 HIS 63 0.900 10.205 0.854 -7.872 -99.200 -91.000 HIS 67 0.900 5.445 4.276 -1.840 -99.200 -91.000 PHE 69 1.000 7.025 -2.453 -7.618 -99.200 -91.000 HIS 78 0.900 4.612 1.347 -6.414 -99.200 -91.000 PHE 80 1.000 3.753 6.890 -6.706 -99.200 -91.000 HIS 91 0.900 6.266 3.705 -10.939 -99.200 -91.000 PHE 92 1.000 1.413 -2.243 -14.178 -99.200 -91.000 PHE 97 1.000 6.069 -15.334 -17.406 -99.200 -91.000 TRP 98 1.040 4.544 -8.037 -14.947 -99.200 -91.000 TRP6 98 1.020 2.691 -7.628 -13.558 -99.200 -91.000 HIS 101 0.900 -1.097 -17.165 -20.117 -99.200 -91.000 PHE 108 1.000 -8.150 -6.153 -18.923 -99.200 -91.000 HIS 113 0.900 -6.200 -2.887 -7.380 -99.200 -91.000 HIS 117 0.900 -5.163 1.743 -5.999 -99.200 -91.000 HIS 123 0.900 -6.345 -1.308 -2.071 -99.200 -91.000 PHE 132 1.000 -10.958 -8.250 -1.561 -99.200 -91.000 TYR 135 0.840 -3.887 -11.547 -10.411 -99.200 -91.000 TYR 137 0.840 -7.404 -15.320 -15.545 -99.200 -91.000 PHE 143 1.000 -12.728 -6.391 -15.411 -99.200 -91.000 TYR 157 0.840 -12.208 11.194 -12.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oxzA1 GLY 106 HA2 -0.07 -0.11 0.20 -0.51 4.01 3.52 2oxzA1 GLY 106 HA3 -0.08 0.01 0.15 -0.51 4.01 3.59 2oxzA1 PRO 107 HA -0.14 -0.04 0.38 -0.51 4.44 4.12 2oxzA1 PRO 107 HB2 -0.28 0.04 -0.08 -0.04 2.28 1.92 2oxzA1 PRO 107 HB3 -0.18 -0.06 0.09 -0.04 2.02 1.83 2oxzA1 PRO 107 HG2 -0.16 0.01 0.07 -0.04 2.03 1.92 2oxzA1 PRO 107 HG3 -0.14 0.00 0.03 -0.04 2.03 1.89 2oxzA1 PRO 107 HD2 -0.10 0.07 0.19 -0.04 3.68 3.80 2oxzA1 PRO 107 HD3 -0.10 0.04 0.15 -0.04 3.65 3.70 2oxzA1 VAL 108 H -0.16 0.10 0.23 -0.55 8.24 7.86 2oxzA1 VAL 108 HA -0.15 0.28 0.51 -0.75 4.13 4.02 2oxzA1 VAL 108 HB -0.44 0.01 0.16 -0.04 2.12 1.81 2oxzA1 VAL 108 HG13 -0.36 0.09 0.08 -0.04 0.97 0.73 2oxzA1 VAL 108 HG23 -0.17 -0.01 -0.00 -0.04 0.95 0.72 2oxzA1 TRP 109 H 0.39 0.22 0.15 -0.55 7.97 8.18 2oxzA1 TRP 109 HA 0.06 0.01 0.61 -0.75 4.62 4.54 2oxzA1 TRP 109 HB2 0.22 0.06 0.15 -0.04 3.23 3.62 2oxzA1 TRP 109 HB3 0.07 -0.06 0.04 -0.04 3.23 3.24 2oxzA1 TRP 109 HD1 0.16 0.03 0.10 -0.04 7.22 7.47 2oxzA1 TRP 109 HE1 0.10 0.35 -0.00 -0.04 10.20 10.61 2oxzA1 TRP 109 HE3 0.04 -0.07 0.02 -0.04 7.59 7.54 2oxzA1 TRP 109 HZ2 0.08 0.10 -0.12 -0.04 7.44 7.46 2oxzA1 TRP 109 HZ3 0.03 -0.05 -0.05 -0.04 7.13 7.03 2oxzA1 TRP 109 HH2 0.05 0.36 -0.04 -0.04 7.19 7.51 2oxzA1 ARG 110 H 0.23 0.10 0.07 -0.55 8.46 8.31 2oxzA1 ARG 110 HA 0.07 0.25 0.79 -0.75 4.34 4.69 2oxzA1 ARG 110 HB2 0.06 -0.06 0.14 -0.04 1.90 2.00 2oxzA1 ARG 110 HB3 0.01 -0.03 0.23 -0.04 1.80 1.97 2oxzA1 ARG 110 HG2 -0.00 0.04 -0.02 -0.04 1.67 1.65 2oxzA1 ARG 110 HG3 0.01 0.11 -0.16 -0.04 1.67 1.60 2oxzA1 ARG 110 HD2 0.01 -0.06 0.04 -0.04 3.22 3.18 2oxzA1 ARG 110 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 2oxzA1 LYS 111 H 0.13 0.37 -0.38 -0.55 8.42 7.98 2oxzA1 LYS 111 HA -0.14 0.12 0.69 -0.75 4.32 4.23 2oxzA1 LYS 111 HB2 0.01 -0.05 0.07 -0.04 1.87 1.86 2oxzA1 LYS 111 HB3 0.04 0.06 -0.12 -0.04 1.79 1.73 2oxzA1 LYS 111 HG2 0.20 -0.13 -0.11 -0.04 1.46 1.38 2oxzA1 LYS 111 HG3 -0.03 0.07 -0.27 -0.04 1.46 1.19 2oxzA1 LYS 111 HD2 0.02 0.05 -0.00 -0.04 1.69 1.71 2oxzA1 LYS 111 HD3 0.10 -0.03 -0.05 -0.04 1.68 1.65 2oxzA1 LYS 111 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 2oxzA1 LYS 111 HE3 -0.15 0.07 0.06 -0.04 2.99 2.92 2oxzA1 HIS 112 H -0.10 0.08 0.13 -0.55 8.41 7.97 2oxzA1 HIS 112 HA -0.16 0.23 0.82 -0.75 4.63 4.76 2oxzA1 HIS 112 HB2 -0.27 -0.05 0.09 -0.04 3.26 3.00 2oxzA1 HIS 112 HB3 -0.38 0.10 0.03 -0.04 3.20 2.90 2oxzA1 HIS 112 HD2 -0.03 -0.02 -0.01 -0.04 6.97 6.86 2oxzA1 HIS 112 HE1 0.04 0.00 -0.06 -0.04 7.75 7.69 2oxzA1 TYR 113 H 0.10 0.03 0.09 -0.55 8.29 7.96 2oxzA1 TYR 113 HA -0.13 0.23 0.84 -0.75 4.56 4.74 2oxzA1 TYR 113 HB2 -0.05 -0.05 0.15 -0.04 3.06 3.07 2oxzA1 TYR 113 HB3 -0.08 0.03 -0.04 -0.04 2.98 2.86 2oxzA1 TYR 113 HD2 -0.03 -0.01 0.00 -0.04 7.15 7.07 2oxzA1 TYR 113 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 2oxzA1 ILE 114 H -0.24 0.87 0.39 -0.55 8.25 8.72 2oxzA1 ILE 114 HA -0.25 0.06 0.79 -0.75 4.18 4.03 2oxzA1 ILE 114 HB -0.30 0.02 0.04 -0.04 1.89 1.61 2oxzA1 ILE 114 HG12 -0.36 0.00 -0.41 -0.04 1.49 0.68 2oxzA1 ILE 114 HG13 -0.45 0.03 -0.10 -0.04 1.21 0.65 2oxzA1 ILE 114 HG23 -0.47 0.01 -0.05 -0.04 0.93 0.38 2oxzA1 ILE 114 HD13 -0.61 0.03 -0.15 -0.04 0.88 0.11 2oxzA1 THR 115 H -0.17 0.13 0.25 -0.55 8.28 7.95 2oxzA1 THR 115 HA -0.09 0.24 1.13 -0.75 4.39 4.92 2oxzA1 THR 115 HB -0.10 0.10 0.06 -0.04 4.32 4.33 2oxzA1 THR 115 HG23 -0.07 0.01 -0.13 -0.04 1.22 0.99 2oxzA1 TYR 116 H -0.31 0.66 0.39 -0.55 8.29 8.48 2oxzA1 TYR 116 HA -0.05 0.20 0.80 -0.75 4.56 4.75 2oxzA1 TYR 116 HB2 0.04 0.09 0.17 -0.04 3.06 3.32 2oxzA1 TYR 116 HB3 -0.31 0.02 -0.03 -0.04 2.98 2.62 2oxzA1 TYR 116 HD2 -0.40 -0.01 -0.25 -0.04 7.15 6.45 2oxzA1 TYR 116 HE2 -0.10 -0.01 -0.22 -0.04 6.85 6.48 2oxzA1 ARG 117 H 0.18 0.55 0.33 -0.55 8.46 8.97 2oxzA1 ARG 117 HA -0.06 0.23 0.87 -0.75 4.34 4.63 2oxzA1 ARG 117 HB2 0.00 -0.03 -0.23 -0.04 1.90 1.60 2oxzA1 ARG 117 HB3 0.05 -0.08 -0.03 -0.04 1.80 1.69 2oxzA1 ARG 117 HG2 0.03 0.06 -0.32 -0.04 1.67 1.39 2oxzA1 ARG 117 HG3 -0.01 0.21 -0.04 -0.04 1.67 1.79 2oxzA1 ARG 117 HD2 0.00 0.01 -0.43 -0.04 3.22 2.76 2oxzA1 ARG 117 HD3 0.02 -0.04 -0.18 -0.04 3.22 2.98 2oxzA1 ILE 118 H 0.05 0.19 0.12 -0.55 8.25 8.06 2oxzA1 ILE 118 HA -0.01 0.15 0.97 -0.75 4.18 4.53 2oxzA1 ILE 118 HB -0.11 -0.01 0.11 -0.04 1.89 1.84 2oxzA1 ILE 118 HG12 0.04 0.05 -0.06 -0.04 1.49 1.48 2oxzA1 ILE 118 HG13 0.21 -0.05 -0.07 -0.04 1.21 1.26 2oxzA1 ILE 118 HG23 -0.62 -0.02 -0.11 -0.04 0.93 0.13 2oxzA1 ILE 118 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 2oxzA1 ASN 119 H -0.00 0.77 0.34 -0.55 8.53 9.10 2oxzA1 ASN 119 HA 0.05 0.05 0.41 -0.75 4.76 4.51 2oxzA1 ASN 119 HB2 0.04 -0.01 0.04 -0.04 2.88 2.91 2oxzA1 ASN 119 HB3 0.02 0.01 0.21 -0.04 2.79 2.99 2oxzA1 ASN 119 HD21 0.04 -0.02 -0.08 -0.04 7.03 6.93 2oxzA1 ASN 119 HD22 0.04 -0.04 -0.12 -0.04 7.74 7.58 2oxzA1 ASN 120 H -0.01 0.32 0.11 -0.55 8.53 8.40 2oxzA1 ASN 120 HA 0.22 0.14 0.55 -0.75 4.76 4.91 2oxzA1 ASN 120 HB2 0.13 -0.04 0.12 -0.04 2.88 3.05 2oxzA1 ASN 120 HB3 0.10 0.15 -0.15 -0.04 2.79 2.85 2oxzA1 ASN 120 HD21 0.17 0.41 0.07 -0.04 7.03 7.63 2oxzA1 ASN 120 HD22 0.12 0.00 -0.07 -0.04 7.74 7.75 2oxzA1 TYR 121 H 0.24 0.26 0.15 -0.55 8.29 8.39 2oxzA1 TYR 121 HA -0.03 0.09 0.75 -0.75 4.56 4.62 2oxzA1 TYR 121 HB2 -0.02 0.01 0.06 -0.04 3.06 3.07 2oxzA1 TYR 121 HB3 -0.09 0.09 -0.10 -0.04 2.98 2.83 2oxzA1 TYR 121 HD2 0.01 -0.02 -0.08 -0.04 7.15 7.02 2oxzA1 TYR 121 HE2 0.04 0.06 -0.05 -0.04 6.85 6.86 2oxzA1 THR 122 H -1.12 0.11 0.15 -0.55 8.28 6.87 2oxzA1 THR 122 HA -0.31 0.17 0.57 -0.75 4.39 4.06 2oxzA1 THR 122 HB -1.71 0.07 0.13 -0.04 4.32 2.76 2oxzA1 THR 122 HG23 -0.49 -0.04 0.02 -0.04 1.22 0.67 2oxzA1 PRO 123 HA -0.02 0.15 0.59 -0.51 4.44 4.65 2oxzA1 PRO 123 HB2 0.03 0.02 0.09 -0.04 2.28 2.38 2oxzA1 PRO 123 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 2oxzA1 PRO 123 HG2 0.04 0.04 0.05 -0.04 2.03 2.12 2oxzA1 PRO 123 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 2oxzA1 PRO 123 HD2 -0.04 0.05 0.29 -0.04 3.68 3.94 2oxzA1 PRO 123 HD3 -0.01 0.23 0.26 -0.04 3.65 4.08 2oxzA1 ASP 124 H -0.07 0.01 -0.42 -0.55 8.40 7.38 2oxzA1 ASP 124 HA 0.09 0.09 0.39 -0.75 4.63 4.44 2oxzA1 ASP 124 HB2 -0.18 -0.04 -0.03 -0.04 2.71 2.43 2oxzA1 ASP 124 HB3 -0.82 0.10 0.12 -0.04 2.70 2.06 2oxzA1 MET 125 H -0.08 0.28 -0.39 -0.55 8.47 7.74 2oxzA1 MET 125 HA -0.04 0.16 0.78 -0.75 4.52 4.67 2oxzA1 MET 125 HB2 -0.07 0.01 -0.14 -0.04 2.15 1.90 2oxzA1 MET 125 HB3 -0.02 -0.07 -0.03 -0.04 2.03 1.87 2oxzA1 MET 125 HG2 -0.09 -0.11 -0.14 -0.04 2.63 2.24 2oxzA1 MET 125 HG3 -0.16 0.17 -0.65 -0.04 2.56 1.87 2oxzA1 MET 125 HE3 0.02 -0.01 -0.33 -0.04 2.10 1.73 2oxzA1 ASN 126 H 0.01 0.09 0.10 -0.55 8.53 8.18 2oxzA1 ASN 126 HA -0.01 0.16 0.62 -0.75 4.76 4.79 2oxzA1 ASN 126 HB2 0.02 -0.13 0.09 -0.04 2.88 2.82 2oxzA1 ASN 126 HB3 0.00 -0.03 0.07 -0.04 2.79 2.79 2oxzA1 ASN 126 HD21 0.03 0.08 0.03 -0.04 7.03 7.13 2oxzA1 ASN 126 HD22 0.02 -0.06 0.06 -0.04 7.74 7.72 2oxzA1 ARG 127 H -0.04 0.21 0.17 -0.55 8.46 8.24 2oxzA1 ARG 127 HA 0.03 0.13 0.33 -0.75 4.34 4.08 2oxzA1 ARG 127 HB2 -0.12 -0.03 0.09 -0.04 1.90 1.79 2oxzA1 ARG 127 HB3 -0.35 0.05 0.01 -0.04 1.80 1.46 2oxzA1 ARG 127 HG2 -0.13 -0.01 0.14 -0.04 1.67 1.63 2oxzA1 ARG 127 HG3 -0.20 0.05 0.06 -0.04 1.67 1.53 2oxzA1 ARG 127 HD2 -0.96 0.02 0.00 -0.04 3.22 2.23 2oxzA1 ARG 127 HD3 -0.30 0.01 -0.02 -0.04 3.22 2.87 2oxzA1 GLU 128 H 0.00 0.12 -0.08 -0.55 8.60 8.09 2oxzA1 GLU 128 HA 0.07 0.11 0.43 -0.75 4.29 4.14 2oxzA1 GLU 128 HB2 0.02 0.08 0.06 -0.04 2.09 2.21 2oxzA1 GLU 128 HB3 0.00 0.04 0.10 -0.04 1.99 2.09 2oxzA1 GLU 128 HG2 0.01 -0.27 0.02 -0.04 2.34 2.07 2oxzA1 GLU 128 HG3 -0.00 0.06 -0.13 -0.04 2.34 2.23 2oxzA1 ASP 129 H 0.05 0.05 -0.29 -0.55 8.40 7.66 2oxzA1 ASP 129 HA 0.13 0.05 0.43 -0.75 4.63 4.48 2oxzA1 ASP 129 HB2 0.04 0.19 0.07 -0.04 2.71 2.96 2oxzA1 ASP 129 HB3 0.06 -0.02 0.02 -0.04 2.70 2.72 2oxzA1 VAL 130 H 0.11 0.44 -0.25 -0.55 8.24 7.98 2oxzA1 VAL 130 HA 0.03 0.02 0.57 -0.75 4.13 4.00 2oxzA1 VAL 130 HB 0.33 0.12 0.13 -0.04 2.12 2.66 2oxzA1 VAL 130 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 2oxzA1 VAL 130 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.84 2oxzA1 ASP 131 H 0.21 0.51 -0.02 -0.55 8.40 8.55 2oxzA1 ASP 131 HA 0.18 0.02 0.31 -0.75 4.63 4.39 2oxzA1 ASP 131 HB2 0.16 0.11 0.24 -0.04 2.71 3.19 2oxzA1 ASP 131 HB3 0.17 -0.01 -0.01 -0.04 2.70 2.81 2oxzA1 TYR 132 H 0.23 0.59 -0.10 -0.55 8.29 8.46 2oxzA1 TYR 132 HA 0.06 0.05 0.47 -0.75 4.56 4.39 2oxzA1 TYR 132 HB2 0.03 0.03 0.06 -0.04 3.06 3.14 2oxzA1 TYR 132 HB3 0.02 -0.00 0.08 -0.04 2.98 3.04 2oxzA1 TYR 132 HD2 0.01 -0.01 -0.03 -0.04 7.15 7.08 2oxzA1 TYR 132 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.78 2oxzA1 ALA 133 H 0.09 0.51 -0.18 -0.55 8.40 8.28 2oxzA1 ALA 133 HA -0.05 0.01 0.40 -0.75 4.34 3.95 2oxzA1 ALA 133 HB3 0.04 0.00 0.06 -0.04 1.41 1.46 2oxzA1 ILE 134 H -0.01 0.49 -0.22 -0.55 8.25 7.96 2oxzA1 ILE 134 HA -0.20 0.05 0.35 -0.75 4.18 3.62 2oxzA1 ILE 134 HB 0.03 0.06 0.08 -0.04 1.89 2.03 2oxzA1 ILE 134 HG12 -0.14 0.04 0.02 -0.04 1.49 1.36 2oxzA1 ILE 134 HG13 -0.13 -0.04 -0.06 -0.04 1.21 0.94 2oxzA1 ILE 134 HG23 -0.14 -0.00 -0.17 -0.04 0.93 0.57 2oxzA1 ILE 134 HD13 -0.45 -0.01 -0.08 -0.04 0.88 0.30 2oxzA1 ARG 135 H 0.07 0.58 -0.03 -0.55 8.46 8.53 2oxzA1 ARG 135 HA 0.19 0.01 0.49 -0.75 4.34 4.27 2oxzA1 ARG 135 HB2 0.16 0.14 0.18 -0.04 1.90 2.34 2oxzA1 ARG 135 HB3 -0.01 0.03 0.17 -0.04 1.80 1.95 2oxzA1 ARG 135 HG2 0.10 0.00 -0.15 -0.04 1.67 1.58 2oxzA1 ARG 135 HG3 0.19 -0.02 0.03 -0.04 1.67 1.83 2oxzA1 ARG 135 HD2 0.17 -0.02 -0.02 -0.04 3.22 3.31 2oxzA1 ARG 135 HD3 0.19 -0.02 -0.02 -0.04 3.22 3.33 2oxzA1 LYS 136 H -0.22 0.66 -0.16 -0.55 8.42 8.15 2oxzA1 LYS 136 HA -0.10 0.01 0.40 -0.75 4.32 3.88 2oxzA1 LYS 136 HB2 -0.33 0.10 0.16 -0.04 1.87 1.76 2oxzA1 LYS 136 HB3 -0.33 -0.03 0.01 -0.04 1.79 1.40 2oxzA1 LYS 136 HG2 -1.38 0.10 0.08 -0.04 1.46 0.22 2oxzA1 LYS 136 HG3 -0.84 -0.06 0.01 -0.04 1.46 0.53 2oxzA1 LYS 136 HD2 -0.16 -0.02 0.04 -0.04 1.69 1.51 2oxzA1 LYS 136 HD3 -0.20 -0.03 0.00 -0.04 1.68 1.41 2oxzA1 LYS 136 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 2oxzA1 LYS 136 HE3 -0.06 -0.02 0.01 -0.04 2.99 2.88 2oxzA1 ALA 137 H 0.01 0.41 -0.27 -0.55 8.40 7.99 2oxzA1 ALA 137 HA -0.16 0.00 0.39 -0.75 4.34 3.82 2oxzA1 ALA 137 HB3 -0.33 0.04 -0.02 -0.04 1.41 1.05 2oxzA1 PHE 138 H -0.08 0.49 -0.20 -0.55 8.34 8.00 2oxzA1 PHE 138 HA -0.30 0.07 0.50 -0.75 4.62 4.14 2oxzA1 PHE 138 HB2 -0.21 0.12 0.13 -0.04 3.15 3.15 2oxzA1 PHE 138 HB3 -0.38 -0.05 -0.02 -0.04 3.06 2.57 2oxzA1 PHE 138 HD2 -1.46 0.05 -0.10 -0.04 7.28 5.73 2oxzA1 PHE 138 HE2 -0.85 -0.01 -0.12 -0.04 7.38 6.36 2oxzA1 PHE 138 HZ -0.26 0.02 -0.08 -0.04 7.32 6.95 2oxzA1 GLN 139 H 0.09 0.39 -0.27 -0.55 8.47 8.13 2oxzA1 GLN 139 HA 0.20 0.00 0.18 -0.75 4.36 3.99 2oxzA1 GLN 139 HB2 0.05 0.12 0.13 -0.04 2.15 2.42 2oxzA1 GLN 139 HB3 0.08 -0.03 0.01 -0.04 2.02 2.03 2oxzA1 GLN 139 HG2 0.13 -0.03 0.01 -0.04 2.40 2.47 2oxzA1 GLN 139 HG3 0.13 0.18 0.04 -0.04 2.39 2.70 2oxzA1 GLN 139 HE21 0.09 -0.05 -0.05 -0.04 6.97 6.92 2oxzA1 GLN 139 HE22 0.11 0.01 -0.03 -0.04 7.69 7.73 2oxzA1 VAL 140 H -0.01 0.38 -0.23 -0.55 8.24 7.84 2oxzA1 VAL 140 HA -0.05 0.00 0.40 -0.75 4.13 3.73 2oxzA1 VAL 140 HB -0.39 0.23 0.11 -0.04 2.12 2.02 2oxzA1 VAL 140 HG13 -0.74 -0.03 -0.18 -0.04 0.97 -0.02 2oxzA1 VAL 140 HG23 0.08 0.01 0.00 -0.04 0.95 1.01 2oxzA1 TRP 141 H 0.10 0.38 -0.35 -0.55 7.97 7.56 2oxzA1 TRP 141 HA 0.08 0.07 0.53 -0.75 4.62 4.55 2oxzA1 TRP 141 HB2 0.04 0.14 0.07 -0.04 3.23 3.44 2oxzA1 TRP 141 HB3 0.13 -0.01 -0.06 -0.04 3.23 3.25 2oxzA1 TRP 141 HD1 -0.27 0.10 -0.03 -0.04 7.22 6.98 2oxzA1 TRP 141 HE1 -0.19 0.35 0.08 -0.04 10.20 10.40 2oxzA1 TRP 141 HE3 0.06 0.03 -0.03 -0.04 7.59 7.60 2oxzA1 TRP 141 HZ2 -0.08 0.04 -0.08 -0.04 7.44 7.28 2oxzA1 TRP 141 HZ3 0.05 0.04 -0.09 -0.04 7.13 7.09 2oxzA1 TRP 141 HH2 0.01 -0.12 -0.03 -0.04 7.19 7.00 2oxzA1 SER 142 H 0.43 0.43 0.02 -0.55 8.46 8.79 2oxzA1 SER 142 HA 0.21 0.06 0.58 -0.75 4.49 4.59 2oxzA1 SER 142 HB2 0.07 0.32 0.16 -0.04 3.95 4.47 2oxzA1 SER 142 HB3 0.41 -0.11 -0.03 -0.04 3.93 4.16 2oxzA1 ASN 143 H 0.13 0.38 -0.47 -0.55 8.53 8.03 2oxzA1 ASN 143 HA 0.06 0.00 0.37 -0.75 4.76 4.44 2oxzA1 ASN 143 HB2 0.03 0.14 0.03 -0.04 2.88 3.03 2oxzA1 ASN 143 HB3 0.03 -0.10 0.05 -0.04 2.79 2.73 2oxzA1 ASN 143 HD21 0.04 -0.14 -0.19 -0.04 7.03 6.70 2oxzA1 ASN 143 HD22 0.01 -0.03 -0.00 -0.04 7.74 7.67 2oxzA1 VAL 144 H 0.14 0.32 -0.51 -0.55 8.24 7.64 2oxzA1 VAL 144 HA 0.07 0.18 0.94 -0.75 4.13 4.56 2oxzA1 VAL 144 HB 0.12 -0.04 0.16 -0.04 2.12 2.31 2oxzA1 VAL 144 HG13 0.02 -0.03 -0.12 -0.04 0.97 0.80 2oxzA1 VAL 144 HG23 0.19 0.03 0.02 -0.04 0.95 1.15 2oxzA1 THR 145 H 0.10 0.35 -0.13 -0.55 8.28 8.05 2oxzA1 THR 145 HA 0.09 0.25 0.86 -0.75 4.39 4.85 2oxzA1 THR 145 HB 0.03 -0.04 0.09 -0.04 4.32 4.36 2oxzA1 THR 145 HG23 0.17 0.03 -0.23 -0.04 1.22 1.14 2oxzA1 PRO 146 HA -0.10 0.22 0.73 -0.51 4.44 4.79 2oxzA1 PRO 146 HB2 -0.38 -0.02 0.05 -0.04 2.28 1.88 2oxzA1 PRO 146 HB3 -0.18 0.01 0.11 -0.04 2.02 1.91 2oxzA1 PRO 146 HG2 0.08 -0.02 0.08 -0.04 2.03 2.13 2oxzA1 PRO 146 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2oxzA1 PRO 146 HD2 0.08 0.10 0.15 -0.04 3.68 3.96 2oxzA1 PRO 146 HD3 0.11 0.18 0.08 -0.04 3.65 3.98 2oxzA1 LEU 147 H -0.12 0.03 -0.31 -0.55 8.37 7.42 2oxzA1 LEU 147 HA -0.24 0.07 0.31 -0.75 4.35 3.73 2oxzA1 LEU 147 HB2 -0.45 -0.05 -0.09 -0.04 1.64 1.01 2oxzA1 LEU 147 HB3 -0.75 0.04 -0.02 -0.04 1.64 0.87 2oxzA1 LEU 147 HG -0.25 -0.09 0.03 -0.04 1.64 1.29 2oxzA1 LEU 147 HD13 -0.49 0.01 -0.05 -0.04 0.93 0.36 2oxzA1 LEU 147 HD23 -0.10 -0.00 0.02 -0.04 0.89 0.76 2oxzA1 LYS 148 H -0.45 0.71 0.42 -0.55 8.42 8.55 2oxzA1 LYS 148 HA -0.22 0.17 0.90 -0.75 4.32 4.42 2oxzA1 LYS 148 HB2 -0.38 -0.06 0.11 -0.04 1.87 1.50 2oxzA1 LYS 148 HB3 -0.06 -0.04 0.03 -0.04 1.79 1.68 2oxzA1 LYS 148 HG2 -0.25 0.16 -0.16 -0.04 1.46 1.16 2oxzA1 LYS 148 HG3 -0.17 -0.09 -0.02 -0.04 1.46 1.14 2oxzA1 LYS 148 HD2 -0.04 0.03 0.11 -0.04 1.69 1.75 2oxzA1 LYS 148 HD3 -0.06 0.05 -0.01 -0.04 1.68 1.62 2oxzA1 LYS 148 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 2oxzA1 LYS 148 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 2oxzA1 PHE 149 H 0.05 0.18 0.13 -0.55 8.34 8.15 2oxzA1 PHE 149 HA -0.10 0.45 1.07 -0.75 4.62 5.28 2oxzA1 PHE 149 HB2 -0.02 -0.05 0.04 -0.04 3.15 3.08 2oxzA1 PHE 149 HB3 -0.37 -0.03 -0.07 -0.04 3.06 2.55 2oxzA1 PHE 149 HD2 -0.06 -0.02 -0.15 -0.04 7.28 7.00 2oxzA1 PHE 149 HE2 0.07 0.01 -0.15 -0.04 7.38 7.27 2oxzA1 PHE 149 HZ 0.03 0.04 -0.14 -0.04 7.32 7.22 2oxzA1 SER 150 H 0.01 0.53 0.40 -0.55 8.46 8.86 2oxzA1 SER 150 HA -0.01 0.15 0.92 -0.75 4.49 4.80 2oxzA1 SER 150 HB2 -0.06 -0.03 -0.05 -0.04 3.95 3.77 2oxzA1 SER 150 HB3 -0.06 0.02 0.01 -0.04 3.93 3.87 2oxzA1 LYS 151 H -0.21 0.16 0.18 -0.55 8.42 8.00 2oxzA1 LYS 151 HA -1.08 0.19 0.62 -0.75 4.32 3.30 2oxzA1 LYS 151 HB2 -0.47 -0.02 0.05 -0.04 1.87 1.39 2oxzA1 LYS 151 HB3 -0.19 -0.03 0.15 -0.04 1.79 1.68 2oxzA1 LYS 151 HG2 -0.21 0.13 -0.12 -0.04 1.46 1.22 2oxzA1 LYS 151 HG3 -0.43 -0.05 -0.03 -0.04 1.46 0.92 2oxzA1 LYS 151 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.70 2oxzA1 LYS 151 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 2oxzA1 LYS 151 HE2 0.14 -0.04 -0.02 -0.04 2.99 3.04 2oxzA1 LYS 151 HE3 0.14 -0.05 -0.02 -0.04 2.99 3.02 2oxzA1 ILE 152 H -0.28 0.78 0.50 -0.55 8.25 8.70 2oxzA1 ILE 152 HA -0.09 0.11 0.83 -0.75 4.18 4.27 2oxzA1 ILE 152 HB -0.06 -0.06 0.10 -0.04 1.89 1.83 2oxzA1 ILE 152 HG12 -0.12 0.17 -0.00 -0.04 1.49 1.49 2oxzA1 ILE 152 HG13 -0.06 -0.02 -0.31 -0.04 1.21 0.79 2oxzA1 ILE 152 HG23 -0.10 0.01 -0.16 -0.04 0.93 0.64 2oxzA1 ILE 152 HD13 -0.05 -0.01 -0.26 -0.04 0.88 0.52 2oxzA1 ASN 153 H -0.04 0.13 0.16 -0.55 8.53 8.24 2oxzA1 ASN 153 HA -0.00 0.22 0.87 -0.75 4.76 5.09 2oxzA1 ASN 153 HB2 -0.01 -0.01 0.02 -0.04 2.88 2.85 2oxzA1 ASN 153 HB3 0.01 0.01 0.14 -0.04 2.79 2.91 2oxzA1 ASN 153 HD21 0.00 -0.00 -0.07 -0.04 7.03 6.92 2oxzA1 ASN 153 HD22 -0.00 0.00 -0.03 -0.04 7.74 7.67 2oxzA1 THR 154 H -0.02 0.26 0.02 -0.55 8.28 7.99 2oxzA1 THR 154 HA 0.01 0.15 0.80 -0.75 4.39 4.59 2oxzA1 THR 154 HB -0.00 -0.02 -0.36 -0.04 4.32 3.89 2oxzA1 THR 154 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.00 2oxzA1 GLY 155 H 0.01 0.10 0.09 -0.55 8.43 8.08 2oxzA1 GLY 155 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 2oxzA1 GLY 155 HA3 -0.00 0.07 0.36 -0.51 4.01 3.92 2oxzA1 MET 156 H 0.01 0.08 0.10 -0.55 8.47 8.11 2oxzA1 MET 156 HA 0.02 0.05 0.37 -0.75 4.52 4.21 2oxzA1 MET 156 HB2 0.02 -0.07 0.11 -0.04 2.15 2.16 2oxzA1 MET 156 HB3 0.01 -0.01 0.12 -0.04 2.03 2.12 2oxzA1 MET 156 HG2 0.04 0.10 -0.16 -0.04 2.63 2.56 2oxzA1 MET 156 HG3 0.03 0.05 0.00 -0.04 2.56 2.60 2oxzA1 MET 156 HE3 0.02 -0.01 -0.00 -0.04 2.10 2.07 2oxzA1 ALA 157 H 0.03 0.13 0.07 -0.55 8.40 8.08 2oxzA1 ALA 157 HA -0.02 0.09 0.59 -0.75 4.34 4.25 2oxzA1 ALA 157 HB3 0.02 0.01 -0.32 -0.04 1.41 1.08 2oxzA1 ASP 158 H -0.06 0.12 0.11 -0.55 8.40 8.02 2oxzA1 ASP 158 HA 0.04 0.09 0.54 -0.75 4.63 4.55 2oxzA1 ASP 158 HB2 -0.31 0.09 0.30 -0.04 2.71 2.74 2oxzA1 ASP 158 HB3 -0.83 0.07 0.04 -0.04 2.70 1.94 2oxzA1 ILE 159 H 0.03 0.43 0.16 -0.55 8.25 8.33 2oxzA1 ILE 159 HA 0.22 0.31 0.62 -0.75 4.18 4.57 2oxzA1 ILE 159 HB 0.21 -0.12 0.17 -0.04 1.89 2.11 2oxzA1 ILE 159 HG12 0.31 0.21 -0.09 -0.04 1.49 1.88 2oxzA1 ILE 159 HG13 -0.02 -0.12 -0.14 -0.04 1.21 0.89 2oxzA1 ILE 159 HG23 0.26 0.05 -0.14 -0.04 0.93 1.07 2oxzA1 ILE 159 HD13 0.29 -0.01 -0.09 -0.04 0.88 1.03 2oxzA1 LEU 160 H 0.17 0.32 -0.05 -0.55 8.37 8.26 2oxzA1 LEU 160 HA 0.13 0.11 0.93 -0.75 4.35 4.77 2oxzA1 LEU 160 HB2 0.11 0.07 0.01 -0.04 1.64 1.80 2oxzA1 LEU 160 HB3 0.17 -0.03 0.07 -0.04 1.64 1.82 2oxzA1 LEU 160 HG 0.09 -0.02 -0.23 -0.04 1.64 1.44 2oxzA1 LEU 160 HD13 0.06 0.03 -0.04 -0.04 0.93 0.94 2oxzA1 LEU 160 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 2oxzA1 VAL 161 H 0.12 0.63 0.37 -0.55 8.24 8.81 2oxzA1 VAL 161 HA 0.13 0.37 0.91 -0.75 4.13 4.79 2oxzA1 VAL 161 HB 0.03 -0.07 0.21 -0.04 2.12 2.25 2oxzA1 VAL 161 HG13 -0.27 -0.01 -0.14 -0.04 0.97 0.51 2oxzA1 VAL 161 HG23 0.12 0.02 -0.08 -0.04 0.95 0.97 2oxzA1 VAL 162 H 0.08 0.66 0.40 -0.55 8.24 8.83 2oxzA1 VAL 162 HA -0.04 0.04 0.80 -0.75 4.13 4.18 2oxzA1 VAL 162 HB -0.22 -0.01 0.02 -0.04 2.12 1.87 2oxzA1 VAL 162 HG13 -0.16 -0.01 -0.23 -0.04 0.97 0.53 2oxzA1 VAL 162 HG23 0.03 0.03 -0.37 -0.04 0.95 0.60 2oxzA1 PHE 163 H 0.12 0.18 0.09 -0.55 8.34 8.18 2oxzA1 PHE 163 HA 0.02 0.29 1.01 -0.75 4.62 5.18 2oxzA1 PHE 163 HB2 -0.03 -0.03 -0.01 -0.04 3.15 3.04 2oxzA1 PHE 163 HB3 0.02 0.01 0.01 -0.04 3.06 3.05 2oxzA1 PHE 163 HD2 -0.22 0.18 -0.06 -0.04 7.28 7.14 2oxzA1 PHE 163 HE2 -1.03 0.03 -0.00 -0.04 7.38 6.34 2oxzA1 PHE 163 HZ -0.68 -0.01 -0.03 -0.04 7.32 6.57 2oxzA1 ALA 164 H 0.10 0.62 0.22 -0.55 8.40 8.80 2oxzA1 ALA 164 HA 0.10 0.12 0.53 -0.75 4.34 4.34 2oxzA1 ALA 164 HB3 -0.12 0.04 -0.08 -0.04 1.41 1.20 2oxzA1 ARG 165 H 0.14 0.30 0.12 -0.55 8.46 8.47 2oxzA1 ARG 165 HA 0.24 0.07 0.83 -0.75 4.34 4.73 2oxzA1 ARG 165 HB2 0.12 -0.02 0.07 -0.04 1.90 2.03 2oxzA1 ARG 165 HB3 0.12 -0.06 -0.09 -0.04 1.80 1.72 2oxzA1 ARG 165 HG2 0.11 0.00 -0.02 -0.04 1.67 1.71 2oxzA1 ARG 165 HG3 0.12 0.06 -0.14 -0.04 1.67 1.67 2oxzA1 ARG 165 HD2 0.07 0.04 -0.05 -0.04 3.22 3.24 2oxzA1 ARG 165 HD3 0.08 0.01 -0.07 -0.04 3.22 3.20 2oxzA1 GLY 166 H 0.26 -0.00 0.05 -0.55 8.43 8.20 2oxzA1 GLY 166 HA2 0.19 0.26 0.32 -0.51 4.01 4.27 2oxzA1 GLY 166 HA3 0.15 0.02 0.31 -0.51 4.01 3.98 2oxzA1 ALA 167 H 0.11 0.13 0.20 -0.55 8.40 8.30 2oxzA1 ALA 167 HA 0.01 -0.01 0.45 -0.75 4.34 4.03 2oxzA1 ALA 167 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 2oxzA1 HIS 168 H -0.33 0.06 0.08 -0.55 8.41 7.68 2oxzA1 HIS 168 HA 0.04 0.24 0.84 -0.75 4.63 5.00 2oxzA1 HIS 168 HB2 0.03 -0.00 0.09 -0.04 3.26 3.34 2oxzA1 HIS 168 HB3 0.08 0.15 -0.26 -0.04 3.20 3.13 2oxzA1 HIS 168 HD2 0.03 0.01 -0.16 -0.04 6.97 6.80 2oxzA1 HIS 168 HE1 -1.17 0.12 -0.16 -0.04 7.75 6.50 2oxzA1 GLY 169 H -0.08 0.10 0.06 -0.55 8.43 7.97 2oxzA1 GLY 169 HA2 -0.01 0.02 0.26 -0.51 4.01 3.76 2oxzA1 GLY 169 HA3 0.02 0.16 0.24 -0.51 4.01 3.92 2oxzA1 ASP 170 H -0.17 -0.02 -0.30 -0.55 8.40 7.36 2oxzA1 ASP 170 HA -0.04 0.24 0.53 -0.75 4.63 4.61 2oxzA1 ASP 170 HB2 0.01 -0.06 0.12 -0.04 2.71 2.75 2oxzA1 ASP 170 HB3 0.03 0.13 0.02 -0.04 2.70 2.84 2oxzA1 ASP 171 H 0.10 0.23 0.04 -0.55 8.40 8.22 2oxzA1 ASP 171 HA 0.01 0.17 0.61 -0.75 4.63 4.67 2oxzA1 ASP 171 HB2 0.03 0.01 -0.04 -0.04 2.71 2.67 2oxzA1 ASP 171 HB3 0.14 0.04 0.08 -0.04 2.70 2.92 2oxzA1 HIS 172 H 0.03 0.02 -0.65 -0.55 8.41 7.26 2oxzA1 HIS 172 HA -0.09 0.27 1.00 -0.75 4.63 5.06 2oxzA1 HIS 172 HB2 -0.38 -0.04 0.02 -0.04 3.26 2.82 2oxzA1 HIS 172 HB3 -0.24 0.08 -0.04 -0.04 3.20 2.96 2oxzA1 HIS 172 HD2 -0.43 0.03 -0.07 -0.04 6.97 6.45 2oxzA1 HIS 172 HE1 -0.03 0.01 -0.07 -0.04 7.75 7.62 2oxzA1 ALA 173 H -0.02 0.18 -0.09 -0.55 8.40 7.92 2oxzA1 ALA 173 HA -0.05 -0.02 0.07 -0.75 4.34 3.58 2oxzA1 ALA 173 HB3 0.03 0.00 -0.06 -0.04 1.41 1.34 2oxzA1 PHE 174 H 0.29 0.68 0.11 -0.55 8.34 8.86 2oxzA1 PHE 174 HA 0.16 0.22 0.74 -0.75 4.62 4.98 2oxzA1 PHE 174 HB2 0.14 -0.10 0.06 -0.04 3.15 3.21 2oxzA1 PHE 174 HB3 0.09 -0.09 0.13 -0.04 3.06 3.16 2oxzA1 PHE 174 HD2 -0.06 0.00 -0.23 -0.04 7.28 6.96 2oxzA1 PHE 174 HE2 -0.31 -0.04 -0.37 -0.04 7.38 6.63 2oxzA1 PHE 174 HZ -0.61 0.08 -0.30 -0.04 7.32 6.44 2oxzA1 ASP 175 H 0.26 0.27 0.10 -0.55 8.40 8.48 2oxzA1 ASP 175 HA 0.12 0.19 0.88 -0.75 4.63 5.06 2oxzA1 ASP 175 HB2 0.07 -0.00 0.13 -0.04 2.71 2.87 2oxzA1 ASP 175 HB3 0.11 0.03 -0.11 -0.04 2.70 2.69 2oxzA1 GLY 176 H 0.12 -0.10 -0.10 -0.55 8.43 7.80 2oxzA1 GLY 176 HA2 0.04 -0.08 0.31 -0.51 4.01 3.77 2oxzA1 GLY 176 HA3 0.04 0.11 0.39 -0.51 4.01 4.03 2oxzA1 LYS 177 H -0.00 0.04 0.14 -0.55 8.42 8.05 2oxzA1 LYS 177 HA -0.07 0.04 -0.01 -0.75 4.32 3.52 2oxzA1 LYS 177 HB2 -0.04 0.06 0.15 -0.04 1.87 2.01 2oxzA1 LYS 177 HB3 -0.03 -0.05 0.12 -0.04 1.79 1.79 2oxzA1 LYS 177 HG2 -0.10 -0.11 0.08 -0.04 1.46 1.29 2oxzA1 LYS 177 HG3 -0.09 0.10 0.13 -0.04 1.46 1.57 2oxzA1 LYS 177 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 2oxzA1 LYS 177 HD3 -0.05 -0.00 -0.07 -0.04 1.68 1.51 2oxzA1 LYS 177 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.89 2oxzA1 LYS 177 HE3 -0.08 -0.02 0.01 -0.04 2.99 2.86 2oxzA1 GLY 178 H -0.10 0.01 0.07 -0.55 8.43 7.86 2oxzA1 GLY 178 HA2 -0.07 -0.03 0.27 -0.51 4.01 3.67 2oxzA1 GLY 178 HA3 -0.03 0.09 0.52 -0.51 4.01 4.08 2oxzA1 GLY 179 H -0.01 0.06 0.09 -0.55 8.43 8.03 2oxzA1 GLY 179 HA2 0.01 -0.00 0.33 -0.51 4.01 3.84 2oxzA1 GLY 179 HA3 0.02 0.06 0.32 -0.51 4.01 3.90 2oxzA1 ILE 180 H 0.07 0.16 0.19 -0.55 8.25 8.12 2oxzA1 ILE 180 HA 0.08 0.06 0.45 -0.75 4.18 4.02 2oxzA1 ILE 180 HB 0.22 -0.06 0.18 -0.04 1.89 2.20 2oxzA1 ILE 180 HG12 0.10 -0.05 0.04 -0.04 1.49 1.54 2oxzA1 ILE 180 HG13 0.16 0.05 -0.00 -0.04 1.21 1.37 2oxzA1 ILE 180 HG23 0.34 0.02 -0.19 -0.04 0.93 1.05 2oxzA1 ILE 180 HD13 0.09 0.02 -0.02 -0.04 0.88 0.93 2oxzA1 LEU 181 H 0.05 0.19 0.25 -0.55 8.37 8.31 2oxzA1 LEU 181 HA -0.07 0.11 0.53 -0.75 4.35 4.17 2oxzA1 LEU 181 HB2 0.06 0.06 0.13 -0.04 1.64 1.84 2oxzA1 LEU 181 HB3 0.10 -0.07 0.04 -0.04 1.64 1.68 2oxzA1 LEU 181 HG -0.05 0.18 -0.02 -0.04 1.64 1.72 2oxzA1 LEU 181 HD13 -0.17 -0.01 0.01 -0.04 0.93 0.73 2oxzA1 LEU 181 HD23 -0.24 -0.01 -0.13 -0.04 0.89 0.47 2oxzA1 ALA 182 H 0.08 0.34 0.14 -0.55 8.40 8.41 2oxzA1 ALA 182 HA -0.21 0.02 0.67 -0.75 4.34 4.07 2oxzA1 ALA 182 HB3 -0.37 0.05 -0.08 -0.04 1.41 0.98 2oxzA1 HIS 183 H -0.17 0.69 0.38 -0.55 8.41 8.76 2oxzA1 HIS 183 HA -0.05 0.14 0.45 -0.75 4.63 4.41 2oxzA1 HIS 183 HB2 -0.23 0.03 0.14 -0.04 3.26 3.16 2oxzA1 HIS 183 HB3 0.04 0.06 -0.02 -0.04 3.20 3.24 2oxzA1 HIS 183 HD2 0.00 0.02 -0.18 -0.04 6.97 6.77 2oxzA1 HIS 183 HE1 0.33 -0.06 -0.15 -0.04 7.75 7.83 2oxzA1 ALA 184 H -0.26 0.32 0.22 -0.55 8.40 8.14 2oxzA1 ALA 184 HA -0.22 0.31 0.95 -0.75 4.34 4.63 2oxzA1 ALA 184 HB3 -0.05 -0.00 -0.14 -0.04 1.41 1.18 2oxzA1 PHE 185 H 0.05 0.59 0.13 -0.55 8.34 8.56 2oxzA1 PHE 185 HA -0.17 0.06 0.78 -0.75 4.62 4.54 2oxzA1 PHE 185 HB2 -0.09 0.11 0.22 -0.04 3.15 3.35 2oxzA1 PHE 185 HB3 -0.13 0.00 -0.01 -0.04 3.06 2.89 2oxzA1 PHE 185 HD2 -0.24 0.11 -0.01 -0.04 7.28 7.10 2oxzA1 PHE 185 HE2 -0.54 -0.05 -0.10 -0.04 7.38 6.64 2oxzA1 PHE 185 HZ -0.48 -0.15 -0.09 -0.04 7.32 6.56 2oxzA1 GLY 186 H -0.03 0.02 0.12 -0.55 8.43 8.00 2oxzA1 GLY 186 HA2 -0.05 0.39 0.38 -0.51 4.01 4.22 2oxzA1 GLY 186 HA3 -0.10 0.02 0.31 -0.51 4.01 3.73 2oxzA1 PRO 187 HA -1.08 0.07 0.18 -0.51 4.44 3.10 2oxzA1 PRO 187 HB2 -0.65 -0.05 -0.35 -0.04 2.28 1.18 2oxzA1 PRO 187 HB3 -1.98 -0.07 -0.22 -0.04 2.02 -0.30 2oxzA1 PRO 187 HG2 -0.32 0.14 -0.37 -0.04 2.03 1.44 2oxzA1 PRO 187 HG3 -0.52 0.17 -0.11 -0.04 2.03 1.54 2oxzA1 PRO 187 HD2 -0.23 0.14 -0.01 -0.04 3.68 3.54 2oxzA1 PRO 187 HD3 -0.14 0.13 -0.12 -0.04 3.65 3.48 2oxzA1 GLY 188 H -0.96 0.30 0.10 -0.55 8.43 7.31 2oxzA1 GLY 188 HA2 -0.25 -0.04 0.28 -0.51 4.01 3.49 2oxzA1 GLY 188 HA3 -0.20 0.13 0.69 -0.51 4.01 4.12 2oxzA1 SER 189 H -0.05 0.05 0.15 -0.55 8.46 8.07 2oxzA1 SER 189 HA 0.10 0.19 0.31 -0.75 4.49 4.33 2oxzA1 SER 189 HB2 0.03 -0.04 0.15 -0.04 3.95 4.05 2oxzA1 SER 189 HB3 0.02 0.01 0.11 -0.04 3.93 4.03 2oxzA1 GLY 190 H 0.04 0.08 0.17 -0.55 8.43 8.18 2oxzA1 GLY 190 HA2 0.01 0.00 0.38 -0.51 4.01 3.89 2oxzA1 GLY 190 HA3 -0.03 -0.06 0.37 -0.51 4.01 3.78 2oxzA1 ILE 191 H -0.12 0.03 0.20 -0.55 8.25 7.81 2oxzA1 ILE 191 HA -0.07 0.10 0.52 -0.75 4.18 3.97 2oxzA1 ILE 191 HB -0.64 -0.03 0.08 -0.04 1.89 1.26 2oxzA1 ILE 191 HG12 -0.37 0.04 -0.06 -0.04 1.49 1.06 2oxzA1 ILE 191 HG13 -1.22 0.00 -0.25 -0.04 1.21 -0.30 2oxzA1 ILE 191 HG23 -0.16 -0.02 0.03 -0.04 0.93 0.75 2oxzA1 ILE 191 HD13 -0.48 -0.02 -0.01 -0.04 0.88 0.32 2oxzA1 GLY 192 H -0.08 0.38 -0.29 -0.55 8.43 7.89 2oxzA1 GLY 192 HA2 0.01 -0.01 0.37 -0.51 4.01 3.87 2oxzA1 GLY 192 HA3 -0.05 -0.04 -0.04 -0.51 4.01 3.38 2oxzA1 GLY 193 H 0.14 0.37 -0.15 -0.55 8.43 8.25 2oxzA1 GLY 193 HA2 0.35 0.12 0.36 -0.51 4.01 4.32 2oxzA1 GLY 193 HA3 0.60 0.08 0.41 -0.51 4.01 4.59 2oxzA1 ASP 194 H 0.20 0.54 -0.24 -0.55 8.40 8.36 2oxzA1 ASP 194 HA 0.19 -0.07 0.41 -0.75 4.63 4.40 2oxzA1 ASP 194 HB2 0.15 -0.00 0.14 -0.04 2.71 2.95 2oxzA1 ASP 194 HB3 0.27 0.02 0.08 -0.04 2.70 3.02 2oxzA1 ALA 195 H 0.17 0.59 0.27 -0.55 8.40 8.88 2oxzA1 ALA 195 HA -0.09 0.20 1.05 -0.75 4.34 4.74 2oxzA1 ALA 195 HB3 -0.02 -0.01 -0.09 -0.04 1.41 1.25 2oxzA1 HIS 196 H -0.13 0.93 0.42 -0.55 8.41 9.09 2oxzA1 HIS 196 HA -0.04 0.17 0.95 -0.75 4.63 4.96 2oxzA1 HIS 196 HB2 -0.16 -0.01 0.05 -0.04 3.26 3.11 2oxzA1 HIS 196 HB3 0.04 -0.04 -0.08 -0.04 3.20 3.08 2oxzA1 HIS 196 HD2 0.60 -0.05 -0.15 -0.04 6.97 7.33 2oxzA1 HIS 196 HE1 0.15 0.03 -0.13 -0.04 7.75 7.76 2oxzA1 PHE 197 H -0.03 0.73 0.45 -0.55 8.34 8.94 2oxzA1 PHE 197 HA -0.22 0.13 0.97 -0.75 4.62 4.74 2oxzA1 PHE 197 HB2 -1.15 -0.03 0.17 -0.04 3.15 2.11 2oxzA1 PHE 197 HB3 -1.02 0.02 -0.00 -0.04 3.06 2.02 2oxzA1 PHE 197 HD2 -0.86 0.06 -0.10 -0.04 7.28 6.33 2oxzA1 PHE 197 HE2 -0.29 -0.01 -0.25 -0.04 7.38 6.79 2oxzA1 PHE 197 HZ -0.27 -0.01 -0.11 -0.04 7.32 6.88 2oxzA1 ASP 198 H -0.32 0.57 0.29 -0.55 8.40 8.39 2oxzA1 ASP 198 HA -0.70 0.25 0.65 -0.75 4.63 4.08 2oxzA1 ASP 198 HB2 -1.22 0.08 -0.00 -0.04 2.71 1.52 2oxzA1 ASP 198 HB3 -0.23 0.03 0.22 -0.04 2.70 2.68 2oxzA1 GLU 199 H 0.11 0.69 0.23 -0.55 8.60 9.09 2oxzA1 GLU 199 HA 0.48 0.05 0.27 -0.75 4.29 4.33 2oxzA1 GLU 199 HB2 0.22 -0.01 -0.14 -0.04 2.09 2.12 2oxzA1 GLU 199 HB3 0.14 -0.06 -0.17 -0.04 1.99 1.85 2oxzA1 GLU 199 HG2 0.11 0.02 -0.06 -0.04 2.34 2.37 2oxzA1 GLU 199 HG3 0.11 0.02 -0.06 -0.04 2.34 2.36 2oxzA1 ASP 200 H 0.04 -0.02 -0.35 -0.55 8.40 7.52 2oxzA1 ASP 200 HA 0.02 0.11 0.49 -0.75 4.63 4.49 2oxzA1 ASP 200 HB2 0.00 0.02 -0.10 -0.04 2.71 2.60 2oxzA1 ASP 200 HB3 -0.01 -0.04 -0.16 -0.04 2.70 2.46 2oxzA1 GLU 201 H -0.12 0.43 -0.31 -0.55 8.60 8.06 2oxzA1 GLU 201 HA -0.28 0.07 0.84 -0.75 4.29 4.17 2oxzA1 GLU 201 HB2 -1.55 0.04 -0.10 -0.04 2.09 0.44 2oxzA1 GLU 201 HB3 -0.81 -0.11 0.05 -0.04 1.99 1.08 2oxzA1 GLU 201 HG2 -0.21 0.11 0.12 -0.04 2.34 2.32 2oxzA1 GLU 201 HG3 -0.46 -0.02 0.05 -0.04 2.34 1.88 2oxzA1 PHE 202 H -0.35 0.12 0.05 -0.55 8.34 7.61 2oxzA1 PHE 202 HA -0.24 0.19 0.84 -0.75 4.62 4.66 2oxzA1 PHE 202 HB2 -0.16 0.06 0.02 -0.04 3.15 3.03 2oxzA1 PHE 202 HB3 -0.19 -0.12 0.18 -0.04 3.06 2.89 2oxzA1 PHE 202 HD2 -0.08 -0.06 -0.05 -0.04 7.28 7.05 2oxzA1 PHE 202 HE2 -0.00 -0.05 -0.03 -0.04 7.38 7.26 2oxzA1 PHE 202 HZ 0.01 -0.01 0.02 -0.04 7.32 7.31 2oxzA1 TRP 203 H -0.40 0.19 0.05 -0.55 7.97 7.26 2oxzA1 TRP 203 HA -0.20 0.30 0.59 -0.75 4.62 4.56 2oxzA1 TRP 203 HB2 -0.29 -0.09 0.03 -0.04 3.23 2.85 2oxzA1 TRP 203 HB3 -0.15 -0.03 -0.01 -0.04 3.23 3.01 2oxzA1 TRP 203 HD1 -0.12 -0.06 -0.01 -0.04 7.22 6.99 2oxzA1 TRP 203 HE1 0.13 0.19 -0.37 -0.04 10.20 10.11 2oxzA1 TRP 203 HE3 -0.03 0.05 -0.13 -0.04 7.59 7.44 2oxzA1 TRP 203 HZ2 -0.02 0.10 0.08 -0.04 7.44 7.56 2oxzA1 TRP 203 HZ3 0.04 0.01 -0.25 -0.04 7.13 6.88 2oxzA1 TRP 203 HH2 0.04 0.02 -0.09 -0.04 7.19 7.13 2oxzA1 THR 204 H 0.01 0.57 0.31 -0.55 8.28 8.62 2oxzA1 THR 204 HA -0.26 0.21 0.74 -0.75 4.39 4.32 2oxzA1 THR 204 HB -0.81 -0.14 0.01 -0.04 4.32 3.34 2oxzA1 THR 204 HG23 -0.25 0.02 -0.54 -0.04 1.22 0.40 2oxzA1 THR 205 H -0.13 0.18 0.12 -0.55 8.28 7.90 2oxzA1 THR 205 HA 0.06 0.09 0.77 -0.75 4.39 4.55 2oxzA1 THR 205 HB 0.10 0.04 0.15 -0.04 4.32 4.57 2oxzA1 THR 205 HG23 0.05 0.01 0.05 -0.04 1.22 1.29 2oxzA1 HIS 206 H -0.55 0.05 -0.29 -0.55 8.41 7.08 2oxzA1 HIS 206 HA 0.13 0.21 0.83 -0.75 4.63 5.06 2oxzA1 HIS 206 HB2 -0.03 -0.13 0.18 -0.04 3.26 3.25 2oxzA1 HIS 206 HB3 0.04 0.08 -0.09 -0.04 3.20 3.18 2oxzA1 HIS 206 HD2 0.04 0.00 -0.05 -0.04 6.97 6.92 2oxzA1 HIS 206 HE1 0.09 0.05 -0.06 -0.04 7.75 7.79 2oxzA1 SER 207 H 0.01 0.10 0.10 -0.55 8.46 8.12 2oxzA1 SER 207 HA -0.63 0.17 0.49 -0.75 4.49 3.77 2oxzA1 SER 207 HB2 -0.48 0.06 0.07 -0.04 3.95 3.55 2oxzA1 SER 207 HB3 -1.57 -0.03 0.02 -0.04 3.93 2.31 2oxzA1 GLY 208 H 0.69 -0.11 -0.19 -0.55 8.43 8.27 2oxzA1 GLY 208 HA2 0.08 0.13 0.54 -0.51 4.01 4.25 2oxzA1 GLY 208 HA3 0.25 -0.03 0.23 -0.51 4.01 3.95 2oxzA1 GLY 209 H 0.09 0.04 0.09 -0.55 8.43 8.11 2oxzA1 GLY 209 HA2 -0.00 -0.04 0.34 -0.51 4.01 3.80 2oxzA1 GLY 209 HA3 0.10 0.16 0.44 -0.51 4.01 4.20 2oxzA1 THR 210 H -0.29 0.78 0.34 -0.55 8.28 8.56 2oxzA1 THR 210 HA -0.37 0.14 0.82 -0.75 4.39 4.23 2oxzA1 THR 210 HB -1.09 -0.05 -0.03 -0.04 4.32 3.10 2oxzA1 THR 210 HG23 -0.47 0.02 -0.15 -0.04 1.22 0.57 2oxzA1 ASN 211 H 0.27 0.17 0.10 -0.55 8.53 8.52 2oxzA1 ASN 211 HA 0.18 0.25 0.51 -0.75 4.76 4.95 2oxzA1 ASN 211 HB2 0.49 0.22 0.08 -0.04 2.88 3.63 2oxzA1 ASN 211 HB3 0.50 -0.08 0.16 -0.04 2.79 3.33 2oxzA1 ASN 211 HD21 0.25 0.04 -0.17 -0.04 7.03 7.12 2oxzA1 ASN 211 HD22 0.25 0.33 -0.28 -0.04 7.74 8.00 2oxzA1 LEU 212 H 0.21 0.55 0.39 -0.55 8.37 8.98 2oxzA1 LEU 212 HA 0.26 0.10 0.35 -0.75 4.35 4.31 2oxzA1 LEU 212 HB2 0.14 -0.00 0.08 -0.04 1.64 1.82 2oxzA1 LEU 212 HB3 0.05 -0.01 0.08 -0.04 1.64 1.71 2oxzA1 LEU 212 HG -0.26 0.01 -0.33 -0.04 1.64 1.01 2oxzA1 LEU 212 HD13 -1.10 -0.00 -0.01 -0.04 0.93 -0.23 2oxzA1 LEU 212 HD23 -0.15 0.01 -0.04 -0.04 0.89 0.67 2oxzA1 PHE 213 H 0.21 0.12 -0.01 -0.55 8.34 8.10 2oxzA1 PHE 213 HA -0.13 0.17 0.41 -0.75 4.62 4.32 2oxzA1 PHE 213 HB2 -0.08 0.01 0.13 -0.04 3.15 3.17 2oxzA1 PHE 213 HB3 -0.03 -0.06 0.10 -0.04 3.06 3.03 2oxzA1 PHE 213 HD2 -0.18 0.06 -0.01 -0.04 7.28 7.11 2oxzA1 PHE 213 HE2 -0.36 0.03 -0.31 -0.04 7.38 6.69 2oxzA1 PHE 213 HZ -0.28 0.05 -0.10 -0.04 7.32 6.95 2oxzA1 LEU 214 H 0.09 0.07 -0.19 -0.55 8.37 7.79 2oxzA1 LEU 214 HA -0.65 0.08 0.47 -0.75 4.35 3.49 2oxzA1 LEU 214 HB2 0.20 -0.00 0.09 -0.04 1.64 1.88 2oxzA1 LEU 214 HB3 -0.04 0.09 -0.01 -0.04 1.64 1.64 2oxzA1 LEU 214 HG 0.08 -0.09 0.05 -0.04 1.64 1.64 2oxzA1 LEU 214 HD13 -0.16 0.12 0.13 -0.04 0.93 0.98 2oxzA1 LEU 214 HD23 -0.46 0.02 0.01 -0.04 0.89 0.42 2oxzA1 THR 215 H 0.17 0.40 -0.25 -0.55 8.28 8.05 2oxzA1 THR 215 HA 0.18 0.09 0.34 -0.75 4.39 4.24 2oxzA1 THR 215 HB 0.41 0.03 -0.01 -0.04 4.32 4.71 2oxzA1 THR 215 HG23 0.28 -0.00 -0.10 -0.04 1.22 1.36 2oxzA1 ALA 216 H 0.01 0.60 -0.13 -0.55 8.40 8.34 2oxzA1 ALA 216 HA 0.25 -0.00 0.43 -0.75 4.34 4.26 2oxzA1 ALA 216 HB3 -0.24 0.02 0.03 -0.04 1.41 1.18 2oxzA1 VAL 217 H -0.35 0.42 -0.28 -0.55 8.24 7.49 2oxzA1 VAL 217 HA -0.12 0.07 0.39 -0.75 4.13 3.71 2oxzA1 VAL 217 HB -0.48 0.14 0.12 -0.04 2.12 1.87 2oxzA1 VAL 217 HG13 -0.40 -0.02 -0.15 -0.04 0.97 0.36 2oxzA1 VAL 217 HG23 -1.15 0.05 0.02 -0.04 0.95 -0.16 2oxzA1 HIS 218 H 0.06 0.39 -0.22 -0.55 8.41 8.09 2oxzA1 HIS 218 HA 0.08 -0.00 0.35 -0.75 4.63 4.31 2oxzA1 HIS 218 HB2 0.03 0.09 0.09 -0.04 3.26 3.44 2oxzA1 HIS 218 HB3 0.04 0.05 0.13 -0.04 3.20 3.38 2oxzA1 HIS 218 HD2 0.12 -0.06 -0.26 -0.04 6.97 6.72 2oxzA1 HIS 218 HE1 0.21 0.07 -0.36 -0.04 7.75 7.63 2oxzA1 GLU 219 H 0.09 0.51 -0.15 -0.55 8.60 8.50 2oxzA1 GLU 219 HA 0.05 0.04 0.36 -0.75 4.29 3.98 2oxzA1 GLU 219 HB2 -0.04 0.01 0.05 -0.04 2.09 2.08 2oxzA1 GLU 219 HB3 -0.15 -0.03 -0.19 -0.04 1.99 1.58 2oxzA1 GLU 219 HG2 -0.08 0.21 -0.11 -0.04 2.34 2.32 2oxzA1 GLU 219 HG3 -0.60 -0.04 -0.20 -0.04 2.34 1.46 2oxzA1 ILE 220 H -0.10 0.72 -0.04 -0.55 8.25 8.27 2oxzA1 ILE 220 HA -0.14 0.04 0.58 -0.75 4.18 3.90 2oxzA1 ILE 220 HB -0.10 0.11 0.00 -0.04 1.89 1.87 2oxzA1 ILE 220 HG12 -0.60 -0.05 -0.03 -0.04 1.49 0.77 2oxzA1 ILE 220 HG13 -0.31 0.14 0.08 -0.04 1.21 1.07 2oxzA1 ILE 220 HG23 -0.40 -0.01 -0.13 -0.04 0.93 0.35 2oxzA1 ILE 220 HD13 -1.33 -0.04 -0.23 -0.04 0.88 -0.75 2oxzA1 GLY 221 H -0.12 0.43 -0.46 -0.55 8.43 7.73 2oxzA1 GLY 221 HA2 -1.21 -0.00 0.46 -0.51 4.01 2.75 2oxzA1 GLY 221 HA3 -0.47 0.09 0.25 -0.51 4.01 3.37 2oxzA1 HIS 222 H -0.32 0.31 -0.20 -0.55 8.41 7.66 2oxzA1 HIS 222 HA -0.19 0.23 0.48 -0.75 4.63 4.40 2oxzA1 HIS 222 HB2 -0.16 0.09 0.08 -0.04 3.26 3.23 2oxzA1 HIS 222 HB3 -0.17 -0.03 -0.12 -0.04 3.20 2.84 2oxzA1 HIS 222 HD2 -0.05 -0.11 -0.08 -0.04 6.97 6.68 2oxzA1 HIS 222 HE1 -0.59 -0.11 -0.30 -0.04 7.75 6.70 2oxzA1 SER 223 H -0.04 0.36 -0.23 -0.55 8.46 8.01 2oxzA1 SER 223 HA 0.12 0.24 0.29 -0.75 4.49 4.38 2oxzA1 SER 223 HB2 0.07 -0.01 0.09 -0.04 3.95 4.07 2oxzA1 SER 223 HB3 0.28 -0.01 0.11 -0.04 3.93 4.26 2oxzA1 LEU 224 H -0.06 0.30 -0.61 -0.55 8.37 7.45 2oxzA1 LEU 224 HA 0.46 0.01 0.61 -0.75 4.35 4.67 2oxzA1 LEU 224 HB2 -0.28 0.11 0.13 -0.04 1.64 1.55 2oxzA1 LEU 224 HB3 0.05 -0.06 0.10 -0.04 1.64 1.69 2oxzA1 LEU 224 HG -0.14 0.26 -0.03 -0.04 1.64 1.69 2oxzA1 LEU 224 HD13 -0.42 -0.04 -0.10 -0.04 0.93 0.34 2oxzA1 LEU 224 HD23 0.33 -0.02 -0.10 -0.04 0.89 1.06 2oxzA1 GLY 225 H -0.04 0.25 -0.22 -0.55 8.43 7.87 2oxzA1 GLY 225 HA2 -0.07 -0.03 0.30 -0.51 4.01 3.69 2oxzA1 GLY 225 HA3 -0.06 0.29 0.82 -0.51 4.01 4.56 2oxzA1 LEU 226 H -0.13 0.50 0.11 -0.55 8.37 8.30 2oxzA1 LEU 226 HA -0.05 0.08 0.68 -0.75 4.35 4.31 2oxzA1 LEU 226 HB2 -0.27 0.00 -0.10 -0.04 1.64 1.23 2oxzA1 LEU 226 HB3 -0.10 0.07 -0.05 -0.04 1.64 1.51 2oxzA1 LEU 226 HG -0.19 0.06 -0.11 -0.04 1.64 1.36 2oxzA1 LEU 226 HD13 -0.32 -0.04 -0.01 -0.04 0.93 0.51 2oxzA1 LEU 226 HD23 0.01 -0.02 -0.28 -0.04 0.89 0.56 2oxzA1 GLY 227 H -0.01 0.07 0.07 -0.55 8.43 8.02 2oxzA1 GLY 227 HA2 -0.03 0.17 0.77 -0.51 4.01 4.41 2oxzA1 GLY 227 HA3 -0.02 -0.03 0.37 -0.51 4.01 3.82 2oxzA1 HIS 228 H 0.06 0.06 0.10 -0.55 8.41 8.09 2oxzA1 HIS 228 HA 0.11 0.33 0.67 -0.75 4.63 4.98 2oxzA1 HIS 228 HB2 0.06 -0.10 0.07 -0.04 3.26 3.26 2oxzA1 HIS 228 HB3 0.07 0.05 -0.01 -0.04 3.20 3.26 2oxzA1 HIS 228 HD2 0.25 0.19 -0.13 -0.04 6.97 7.24 2oxzA1 HIS 228 HE1 0.08 -0.04 0.01 -0.04 7.75 7.75 2oxzA1 SER 229 H 0.24 0.51 -0.19 -0.55 8.46 8.47 2oxzA1 SER 229 HA 0.14 0.10 0.61 -0.75 4.49 4.59 2oxzA1 SER 229 HB2 0.15 0.07 -0.14 -0.04 3.95 3.99 2oxzA1 SER 229 HB3 0.22 -0.01 -0.24 -0.04 3.93 3.85 2oxzA1 SER 230 H 0.12 0.16 0.10 -0.55 8.46 8.31 2oxzA1 SER 230 HA 0.24 0.19 0.69 -0.75 4.49 4.85 2oxzA1 SER 230 HB2 0.11 0.01 0.10 -0.04 3.95 4.13 2oxzA1 SER 230 HB3 0.10 0.05 0.08 -0.04 3.93 4.12 2oxzA1 ASP 231 H 0.13 -0.01 -0.21 -0.55 8.40 7.76 2oxzA1 ASP 231 HA -0.04 0.17 0.46 -0.75 4.63 4.47 2oxzA1 ASP 231 HB2 0.03 0.05 0.10 -0.04 2.71 2.86 2oxzA1 ASP 231 HB3 0.04 -0.08 0.14 -0.04 2.70 2.75 2oxzA1 PRO 232 HA -2.10 0.14 0.45 -0.51 4.44 2.42 2oxzA1 PRO 232 HB2 -0.32 -0.01 -0.03 -0.04 2.28 1.87 2oxzA1 PRO 232 HB3 -0.60 0.05 0.10 -0.04 2.02 1.54 2oxzA1 PRO 232 HG2 -0.21 0.01 0.10 -0.04 2.03 1.89 2oxzA1 PRO 232 HG3 -0.47 0.09 0.11 -0.04 2.03 1.73 2oxzA1 PRO 232 HD2 -0.17 0.01 0.23 -0.04 3.68 3.71 2oxzA1 PRO 232 HD3 -0.14 0.38 0.40 -0.04 3.65 4.24 2oxzA1 LYS 233 H -0.17 -0.06 -0.52 -0.55 8.42 7.11 2oxzA1 LYS 233 HA -0.11 0.24 0.59 -0.75 4.32 4.28 2oxzA1 LYS 233 HB2 -0.07 -0.08 0.04 -0.04 1.87 1.71 2oxzA1 LYS 233 HB3 -0.07 -0.02 0.06 -0.04 1.79 1.73 2oxzA1 LYS 233 HG2 -0.08 0.05 0.00 -0.04 1.46 1.40 2oxzA1 LYS 233 HG3 -0.11 -0.01 -0.12 -0.04 1.46 1.17 2oxzA1 LYS 233 HD2 -0.06 -0.03 0.00 -0.04 1.69 1.56 2oxzA1 LYS 233 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.58 2oxzA1 LYS 233 HE2 -0.06 0.03 -0.01 -0.04 2.99 2.91 2oxzA1 LYS 233 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 2oxzA1 ALA 234 H -0.03 0.37 -0.23 -0.55 8.40 7.97 2oxzA1 ALA 234 HA 0.04 -0.04 0.56 -0.75 4.34 4.14 2oxzA1 ALA 234 HB3 0.11 0.00 0.05 -0.04 1.41 1.53 2oxzA1 VAL 235 H 0.13 0.02 0.20 -0.55 8.24 8.04 2oxzA1 VAL 235 HA 0.17 0.20 0.50 -0.75 4.13 4.25 2oxzA1 VAL 235 HB 0.28 -0.04 0.11 -0.04 2.12 2.42 2oxzA1 VAL 235 HG13 0.19 -0.00 -0.13 -0.04 0.97 0.99 2oxzA1 VAL 235 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 2oxzA1 MET 236 H 0.22 -0.14 -0.24 -0.55 8.47 7.76 2oxzA1 MET 236 HA 0.22 0.23 0.50 -0.75 4.52 4.72 2oxzA1 MET 236 HB2 0.17 -0.18 -0.03 -0.04 2.15 2.08 2oxzA1 MET 236 HB3 0.12 0.21 0.10 -0.04 2.03 2.41 2oxzA1 MET 236 HG2 0.29 -0.18 -0.04 -0.04 2.63 2.66 2oxzA1 MET 236 HG3 0.06 0.09 -0.04 -0.04 2.56 2.63 2oxzA1 MET 236 HE3 -0.86 0.04 -0.14 -0.04 2.10 1.09 2oxzA1 PHE 237 H 0.31 0.13 -0.48 -0.55 8.34 7.76 2oxzA1 PHE 237 HA 0.04 0.27 0.56 -0.75 4.62 4.74 2oxzA1 PHE 237 HB2 0.04 0.09 0.06 -0.04 3.15 3.30 2oxzA1 PHE 237 HB3 0.02 0.09 -0.03 -0.04 3.06 3.10 2oxzA1 PHE 237 HD2 0.00 0.15 -0.21 -0.04 7.28 7.18 2oxzA1 PHE 237 HE2 -0.00 0.04 -0.04 -0.04 7.38 7.34 2oxzA1 PHE 237 HZ -0.00 -0.04 0.00 -0.04 7.32 7.24 2oxzA1 PRO 238 HA -0.50 0.13 0.40 -0.51 4.44 3.97 2oxzA1 PRO 238 HB2 -0.50 -0.03 0.01 -0.04 2.28 1.72 2oxzA1 PRO 238 HB3 -0.56 -0.00 0.08 -0.04 2.02 1.50 2oxzA1 PRO 238 HG2 -0.37 -0.01 0.04 -0.04 2.03 1.64 2oxzA1 PRO 238 HG3 -0.99 0.04 0.06 -0.04 2.03 1.10 2oxzA1 PRO 238 HD2 -1.16 0.03 0.17 -0.04 3.68 2.68 2oxzA1 PRO 238 HD3 -0.22 0.31 0.28 -0.04 3.65 3.98 2oxzA1 THR 239 H -0.52 0.08 -0.32 -0.55 8.28 6.97 2oxzA1 THR 239 HA -0.07 0.15 0.88 -0.75 4.39 4.60 2oxzA1 THR 239 HB 0.07 -0.02 0.01 -0.04 4.32 4.34 2oxzA1 THR 239 HG23 0.08 0.01 -0.14 -0.04 1.22 1.12 2oxzA1 TYR 240 H 0.12 0.09 0.14 -0.55 8.29 8.08 2oxzA1 TYR 240 HA -0.01 0.09 0.37 -0.75 4.56 4.26 2oxzA1 TYR 240 HB2 -0.02 0.03 0.08 -0.04 3.06 3.12 2oxzA1 TYR 240 HB3 0.00 -0.03 0.14 -0.04 2.98 3.05 2oxzA1 TYR 240 HD2 0.05 0.02 -0.12 -0.04 7.15 7.06 2oxzA1 TYR 240 HE2 0.11 0.02 -0.02 -0.04 6.85 6.92 2oxzA1 LYS 241 H -0.31 0.25 0.17 -0.55 8.42 7.98 2oxzA1 LYS 241 HA -0.15 0.12 0.73 -0.75 4.32 4.27 2oxzA1 LYS 241 HB2 -0.03 0.12 -0.02 -0.04 1.87 1.90 2oxzA1 LYS 241 HB3 -0.10 -0.02 -0.00 -0.04 1.79 1.62 2oxzA1 LYS 241 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.40 2oxzA1 LYS 241 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 2oxzA1 LYS 241 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.56 2oxzA1 LYS 241 HD3 -0.05 -0.03 -0.16 -0.04 1.68 1.40 2oxzA1 LYS 241 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.85 2oxzA1 LYS 241 HE3 0.00 0.21 -0.02 -0.04 2.99 3.15 2oxzA1 TYR 242 H -0.05 0.15 0.05 -0.55 8.29 7.89 2oxzA1 TYR 242 HA -0.20 0.05 0.69 -0.75 4.56 4.34 2oxzA1 TYR 242 HB2 0.11 0.07 0.11 -0.04 3.06 3.30 2oxzA1 TYR 242 HB3 0.03 -0.01 0.13 -0.04 2.98 3.09 2oxzA1 TYR 242 HD2 0.11 -0.00 -0.13 -0.04 7.15 7.09 2oxzA1 TYR 242 HE2 0.10 -0.02 -0.21 -0.04 6.85 6.68 2oxzA1 VAL 243 H -0.51 0.23 0.21 -0.55 8.24 7.61 2oxzA1 VAL 243 HA -0.23 0.16 0.54 -0.75 4.13 3.85 2oxzA1 VAL 243 HB -0.07 -0.01 0.04 -0.04 2.12 2.05 2oxzA1 VAL 243 HG13 -0.06 0.03 -0.14 -0.04 0.97 0.76 2oxzA1 VAL 243 HG23 0.07 0.02 -0.10 -0.04 0.95 0.90 2oxzA1 ASP 244 H -0.10 0.18 0.04 -0.55 8.40 7.97 2oxzA1 ASP 244 HA -0.00 -0.01 0.42 -0.75 4.63 4.29 2oxzA1 ASP 244 HB2 0.06 0.07 0.11 -0.04 2.71 2.92 2oxzA1 ASP 244 HB3 0.02 0.06 0.11 -0.04 2.70 2.85 2oxzA1 ILE 245 H 0.08 0.14 0.24 -0.55 8.25 8.16 2oxzA1 ILE 245 HA 0.12 0.13 0.29 -0.75 4.18 3.97 2oxzA1 ILE 245 HB -0.20 0.03 0.10 -0.04 1.89 1.78 2oxzA1 ILE 245 HG12 0.22 -0.01 0.13 -0.04 1.49 1.79 2oxzA1 ILE 245 HG13 0.07 -0.09 0.06 -0.04 1.21 1.21 2oxzA1 ILE 245 HG23 0.22 0.02 0.07 -0.04 0.93 1.19 2oxzA1 ILE 245 HD13 0.03 0.01 0.04 -0.04 0.88 0.93 2oxzA1 ASN 246 H 0.04 -0.01 -0.31 -0.55 8.53 7.71 2oxzA1 ASN 246 HA -0.02 0.18 0.58 -0.75 4.76 4.74 2oxzA1 ASN 246 HB2 0.03 -0.00 -0.04 -0.04 2.88 2.83 2oxzA1 ASN 246 HB3 0.02 0.06 0.07 -0.04 2.79 2.90 2oxzA1 ASN 246 HD21 0.08 0.01 0.02 -0.04 7.03 7.10 2oxzA1 ASN 246 HD22 0.07 -0.02 0.01 -0.04 7.74 7.76 2oxzA1 THR 247 H 0.04 0.11 -0.32 -0.55 8.28 7.56 2oxzA1 THR 247 HA 0.01 0.23 0.72 -0.75 4.39 4.59 2oxzA1 THR 247 HB -0.01 0.03 0.14 -0.04 4.32 4.43 2oxzA1 THR 247 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.03 2oxzA1 PHE 248 H 0.15 0.07 -0.34 -0.55 8.34 7.67 2oxzA1 PHE 248 HA -0.03 0.03 0.50 -0.75 4.62 4.37 2oxzA1 PHE 248 HB2 0.06 -0.03 -0.05 -0.04 3.15 3.09 2oxzA1 PHE 248 HB3 0.11 0.07 0.02 -0.04 3.06 3.22 2oxzA1 PHE 248 HD2 0.02 0.01 -0.18 -0.04 7.28 7.08 2oxzA1 PHE 248 HE2 -0.17 0.01 -0.11 -0.04 7.38 7.08 2oxzA1 PHE 248 HZ -0.22 -0.07 -0.11 -0.04 7.32 6.88 2oxzA1 ARG 249 H -0.89 0.23 0.15 -0.55 8.46 7.39 2oxzA1 ARG 249 HA -0.53 0.10 0.55 -0.75 4.34 3.70 2oxzA1 ARG 249 HB2 -0.27 -0.05 -0.02 -0.04 1.90 1.52 2oxzA1 ARG 249 HB3 -0.24 0.05 0.02 -0.04 1.80 1.59 2oxzA1 ARG 249 HG2 -0.12 -0.00 -0.02 -0.04 1.67 1.49 2oxzA1 ARG 249 HG3 -0.16 0.21 -1.00 -0.04 1.67 0.67 2oxzA1 ARG 249 HD2 -0.07 -0.02 -0.13 -0.04 3.22 2.96 2oxzA1 ARG 249 HD3 -0.11 -0.00 -0.13 -0.04 3.22 2.93 2oxzA1 LEU 250 H -0.39 0.17 0.08 -0.55 8.37 7.68 2oxzA1 LEU 250 HA -0.27 -0.05 0.44 -0.75 4.35 3.72 2oxzA1 LEU 250 HB2 -0.17 0.04 0.06 -0.04 1.64 1.54 2oxzA1 LEU 250 HB3 -0.12 -0.03 -0.02 -0.04 1.64 1.43 2oxzA1 LEU 250 HG -0.28 0.01 0.03 -0.04 1.64 1.36 2oxzA1 LEU 250 HD13 -0.30 0.03 -0.09 -0.04 0.93 0.54 2oxzA1 LEU 250 HD23 -0.60 -0.02 -0.04 -0.04 0.89 0.19 2oxzA1 SER 251 H -0.08 -0.05 0.25 -0.55 8.46 8.03 2oxzA1 SER 251 HA -0.10 0.21 0.49 -0.75 4.49 4.34 2oxzA1 SER 251 HB2 -0.05 0.03 0.06 -0.04 3.95 3.95 2oxzA1 SER 251 HB3 -0.05 0.28 0.12 -0.04 3.93 4.25 2oxzA1 ALA 252 H -0.03 0.18 0.14 -0.55 8.40 8.14 2oxzA1 ALA 252 HA -0.00 0.17 0.48 -0.75 4.34 4.23 2oxzA1 ALA 252 HB3 -0.01 0.02 0.09 -0.04 1.41 1.48 2oxzA1 ASP 253 H 0.02 0.07 -0.08 -0.55 8.40 7.85 2oxzA1 ASP 253 HA 0.05 0.12 0.48 -0.75 4.63 4.53 2oxzA1 ASP 253 HB2 0.03 0.03 0.10 -0.04 2.71 2.83 2oxzA1 ASP 253 HB3 0.05 -0.09 0.06 -0.04 2.70 2.67 2oxzA1 ASP 254 H 0.07 0.01 -0.27 -0.55 8.40 7.66 2oxzA1 ASP 254 HA 0.21 0.08 0.42 -0.75 4.63 4.59 2oxzA1 ASP 254 HB2 0.05 0.17 0.12 -0.04 2.71 3.01 2oxzA1 ASP 254 HB3 0.21 0.14 0.00 -0.04 2.70 3.01 2oxzA1 ILE 255 H 0.07 0.34 -0.19 -0.55 8.25 7.93 2oxzA1 ILE 255 HA 0.16 0.08 0.45 -0.75 4.18 4.11 2oxzA1 ILE 255 HB 0.04 0.10 0.16 -0.04 1.89 2.15 2oxzA1 ILE 255 HG12 0.02 -0.15 -0.03 -0.04 1.49 1.29 2oxzA1 ILE 255 HG13 -0.01 0.08 -0.10 -0.04 1.21 1.15 2oxzA1 ILE 255 HG23 0.05 0.01 -0.06 -0.04 0.93 0.89 2oxzA1 ILE 255 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.80 2oxzA1 ARG 256 H 0.06 0.56 0.06 -0.55 8.46 8.60 2oxzA1 ARG 256 HA 0.06 0.06 0.51 -0.75 4.34 4.22 2oxzA1 ARG 256 HB2 0.04 0.00 0.06 -0.04 1.90 1.97 2oxzA1 ARG 256 HB3 0.04 -0.03 0.10 -0.04 1.80 1.88 2oxzA1 ARG 256 HG2 0.05 -0.17 0.18 -0.04 1.67 1.68 2oxzA1 ARG 256 HG3 0.06 0.09 0.07 -0.04 1.67 1.85 2oxzA1 ARG 256 HD2 0.04 0.04 -0.05 -0.04 3.22 3.21 2oxzA1 ARG 256 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 2oxzA1 GLY 257 H 0.09 0.54 -0.13 -0.55 8.43 8.39 2oxzA1 GLY 257 HA2 0.06 -0.01 0.35 -0.51 4.01 3.90 2oxzA1 GLY 257 HA3 0.09 0.02 0.28 -0.51 4.01 3.89 2oxzA1 ILE 258 H 0.20 0.59 0.06 -0.55 8.25 8.55 2oxzA1 ILE 258 HA 0.13 0.07 0.57 -0.75 4.18 4.20 2oxzA1 ILE 258 HB 0.32 -0.03 0.11 -0.04 1.89 2.25 2oxzA1 ILE 258 HG12 0.22 -0.02 -0.03 -0.04 1.49 1.62 2oxzA1 ILE 258 HG13 0.27 -0.01 0.03 -0.04 1.21 1.45 2oxzA1 ILE 258 HG23 0.35 0.02 -0.06 -0.04 0.93 1.21 2oxzA1 ILE 258 HD13 -0.27 -0.00 -0.02 -0.04 0.88 0.55 2oxzA1 GLN 259 H 0.14 0.48 -0.12 -0.55 8.47 8.43 2oxzA1 GLN 259 HA 0.14 0.18 0.55 -0.75 4.36 4.48 2oxzA1 GLN 259 HB2 0.08 0.01 0.20 -0.04 2.15 2.40 2oxzA1 GLN 259 HB3 0.07 -0.06 0.12 -0.04 2.02 2.12 2oxzA1 GLN 259 HG2 0.13 0.06 0.11 -0.04 2.40 2.66 2oxzA1 GLN 259 HG3 0.11 0.31 0.18 -0.04 2.39 2.94 2oxzA1 GLN 259 HE21 0.04 -0.09 -0.01 -0.04 6.97 6.87 2oxzA1 GLN 259 HE22 0.05 -0.02 -0.06 -0.04 7.69 7.62 2oxzA1 SER 260 H 0.06 0.39 -0.16 -0.55 8.46 8.21 2oxzA1 SER 260 HA 0.02 0.04 0.52 -0.75 4.49 4.31 2oxzA1 SER 260 HB2 0.00 -0.06 0.04 -0.04 3.95 3.90 2oxzA1 SER 260 HB3 0.02 -0.11 0.08 -0.04 3.93 3.88 2oxzA1 LEU 261 H 0.03 0.26 -0.25 -0.55 8.37 7.86 2oxzA1 LEU 261 HA -0.17 0.09 0.90 -0.75 4.35 4.42 2oxzA1 LEU 261 HB2 0.02 0.07 0.17 -0.04 1.64 1.86 2oxzA1 LEU 261 HB3 -0.51 -0.03 0.06 -0.04 1.64 1.12 2oxzA1 LEU 261 HG -0.03 0.06 0.02 -0.04 1.64 1.65 2oxzA1 LEU 261 HD13 -0.02 0.03 -0.23 -0.04 0.93 0.67 2oxzA1 LEU 261 HD23 -0.12 0.00 -0.01 -0.04 0.89 0.72 2oxzA1 TYR 262 H 0.15 0.56 0.08 -0.55 8.29 8.53 2oxzA1 TYR 262 HA 0.06 0.11 0.89 -0.75 4.56 4.86 2oxzA1 TYR 262 HB2 0.08 0.06 0.01 -0.04 3.06 3.17 2oxzA1 TYR 262 HB3 0.09 -0.15 0.09 -0.04 2.98 2.96 2oxzA1 TYR 262 HD2 0.08 0.03 0.04 -0.04 7.15 7.26 2oxzA1 TYR 262 HE2 0.11 0.08 0.09 -0.04 6.85 7.09 2oxzA1 GLY 263 H 0.19 0.07 0.08 -0.55 8.43 8.23 2oxzA1 GLY 263 HA2 0.08 -0.04 0.24 -0.51 4.01 3.78 2oxzA1 GLY 263 HA3 0.10 0.13 0.31 -0.51 4.01 4.03