============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 8 0.840 7.324 -8.896 -2.293 -99.200 -91.000 HIS 20 0.900 -8.493 16.508 -4.826 -99.200 -91.000 PHE 21 1.000 -8.974 9.260 -0.466 -99.200 -91.000 TYR 25 0.840 -20.878 6.018 -4.368 -99.200 -91.000 TYR 29 0.840 -17.776 2.990 1.000 -99.200 -91.000 TYR 30 0.840 -11.574 2.802 0.928 -99.200 -91.000 TYR 35 0.840 -13.296 1.529 10.787 -99.200 -91.000 TYR 37 0.840 -5.291 1.565 5.629 -99.200 -91.000 TYR 42 0.840 1.483 -6.661 4.347 -99.200 -91.000 TYR 43 0.840 10.126 -2.089 2.639 -99.200 -91.000 TYR 49 0.840 19.680 0.649 -12.838 -99.200 -91.000 PHE 55 1.000 8.808 -1.645 -6.309 -99.200 -91.000 HIS 57 0.900 0.261 -4.313 -11.625 -99.200 -91.000 HIS 67 0.900 -6.258 -6.312 5.064 -99.200 -91.000 PHE 78 1.000 -12.084 -5.518 -0.146 -99.200 -91.000 TYR 98 0.840 11.243 1.592 -3.334 -99.200 -91.000 TYR 105 0.840 17.725 1.019 3.581 -99.200 -91.000 TYR 106 0.840 19.114 6.500 -4.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyjA7 VAL 121 HA -0.01 -0.02 0.10 -0.75 4.13 3.45 1xyjA7 VAL 121 HB -0.01 0.01 0.11 -0.04 2.12 2.19 1xyjA7 VAL 121 HG13 -0.00 -0.00 0.02 -0.04 0.97 0.94 1xyjA7 VAL 121 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 1xyjA7 VAL 122 H -0.01 0.28 0.09 -0.55 8.24 8.04 1xyjA7 VAL 122 HA -0.03 0.19 0.87 -0.75 4.13 4.39 1xyjA7 VAL 122 HB -0.05 0.09 -0.27 -0.04 2.12 1.86 1xyjA7 VAL 122 HG13 -0.02 -0.06 -0.07 -0.04 0.97 0.78 1xyjA7 VAL 122 HG23 -0.09 0.02 -0.05 -0.04 0.95 0.78 1xyjA7 GLY 123 H -0.00 0.25 0.04 -0.55 8.43 8.17 1xyjA7 GLY 123 HA2 0.01 0.11 0.23 -0.51 4.01 3.85 1xyjA7 GLY 123 HA3 0.02 0.02 0.28 -0.51 4.01 3.82 1xyjA7 GLY 124 H 0.00 0.40 -0.42 -0.55 8.43 7.87 1xyjA7 GLY 124 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 1xyjA7 GLY 124 HA3 0.01 0.11 0.37 -0.51 4.01 3.99 1xyjA7 LEU 125 H 0.02 0.09 -0.24 -0.55 8.37 7.69 1xyjA7 LEU 125 HA 0.04 0.21 0.54 -0.75 4.35 4.38 1xyjA7 LEU 125 HB2 0.25 -0.07 0.16 -0.04 1.64 1.94 1xyjA7 LEU 125 HB3 0.19 0.11 -0.03 -0.04 1.64 1.87 1xyjA7 LEU 125 HG 0.02 -0.06 -0.13 -0.04 1.64 1.43 1xyjA7 LEU 125 HD13 0.03 0.03 -0.02 -0.04 0.93 0.93 1xyjA7 LEU 125 HD23 0.06 0.01 -0.40 -0.04 0.89 0.53 1xyjA7 GLY 126 H -0.00 0.19 -0.15 -0.55 8.43 7.92 1xyjA7 GLY 126 HA2 -0.01 0.12 0.50 -0.51 4.01 4.11 1xyjA7 GLY 126 HA3 -0.01 0.04 0.35 -0.51 4.01 3.89 1xyjA7 GLY 127 H 0.01 0.45 0.16 -0.55 8.43 8.50 1xyjA7 GLY 127 HA2 -0.03 0.02 0.33 -0.51 4.01 3.83 1xyjA7 GLY 127 HA3 -0.07 0.05 0.27 -0.51 4.01 3.74 1xyjA7 TYR 128 H 0.06 0.20 0.01 -0.55 8.29 8.00 1xyjA7 TYR 128 HA 0.00 0.05 0.68 -0.75 4.56 4.54 1xyjA7 TYR 128 HB2 0.00 -0.03 0.15 -0.04 3.06 3.14 1xyjA7 TYR 128 HB3 0.05 0.10 -0.03 -0.04 2.98 3.06 1xyjA7 TYR 128 HD2 0.04 0.07 -0.10 -0.04 7.15 7.12 1xyjA7 TYR 128 HE2 0.08 -0.03 -0.06 -0.04 6.85 6.80 1xyjA7 MET 129 H 0.21 0.40 0.42 -0.55 8.47 8.95 1xyjA7 MET 129 HA 0.10 0.09 0.62 -0.75 4.52 4.57 1xyjA7 MET 129 HB2 -0.08 0.03 0.07 -0.04 2.15 2.13 1xyjA7 MET 129 HB3 0.18 0.03 0.05 -0.04 2.03 2.26 1xyjA7 MET 129 HG2 0.06 -0.01 0.08 -0.04 2.63 2.71 1xyjA7 MET 129 HG3 0.01 0.11 0.09 -0.04 2.56 2.73 1xyjA7 MET 129 HE3 0.15 0.00 0.01 -0.04 2.10 2.23 1xyjA7 LEU 130 H 0.20 0.28 0.21 -0.55 8.37 8.52 1xyjA7 LEU 130 HA 0.40 0.08 0.40 -0.75 4.35 4.48 1xyjA7 LEU 130 HB2 0.38 0.02 -0.13 -0.04 1.64 1.86 1xyjA7 LEU 130 HB3 0.26 0.05 -0.12 -0.04 1.64 1.79 1xyjA7 LEU 130 HG 0.13 -0.00 -0.04 -0.04 1.64 1.69 1xyjA7 LEU 130 HD13 0.11 0.01 -0.45 -0.04 0.93 0.56 1xyjA7 LEU 130 HD23 0.17 -0.01 -0.13 -0.04 0.89 0.89 1xyjA7 GLY 131 H -0.02 0.65 0.23 -0.55 8.43 8.74 1xyjA7 GLY 131 HA2 -0.26 0.06 0.45 -0.51 4.01 3.75 1xyjA7 GLY 131 HA3 -0.41 -0.01 0.42 -0.51 4.01 3.50 1xyjA7 SER 132 H -0.08 0.31 0.27 -0.55 8.46 8.42 1xyjA7 SER 132 HA 0.03 0.10 0.06 -0.75 4.49 3.92 1xyjA7 SER 132 HB2 -0.01 0.05 -0.18 -0.04 3.95 3.77 1xyjA7 SER 132 HB3 -0.00 0.03 -0.03 -0.04 3.93 3.89 1xyjA7 ALA 133 H 0.02 0.18 0.04 -0.55 8.40 8.10 1xyjA7 ALA 133 HA 0.01 0.18 0.38 -0.75 4.34 4.16 1xyjA7 ALA 133 HB3 0.01 0.01 0.10 -0.04 1.41 1.50 1xyjA7 MET 134 H -0.01 0.54 0.23 -0.55 8.47 8.68 1xyjA7 MET 134 HA -0.01 0.06 0.61 -0.75 4.52 4.44 1xyjA7 MET 134 HB2 -0.03 0.03 0.01 -0.04 2.15 2.12 1xyjA7 MET 134 HB3 -0.03 0.01 0.00 -0.04 2.03 1.98 1xyjA7 MET 134 HG2 -0.05 -0.11 -0.21 -0.04 2.63 2.22 1xyjA7 MET 134 HG3 -0.06 0.08 0.25 -0.04 2.56 2.79 1xyjA7 MET 134 HE3 -0.07 -0.03 0.11 -0.04 2.10 2.07 1xyjA7 SER 135 H 0.01 0.14 0.01 -0.55 8.46 8.07 1xyjA7 SER 135 HA 0.01 0.16 0.81 -0.75 4.49 4.72 1xyjA7 SER 135 HB2 0.24 -0.05 0.11 -0.04 3.95 4.21 1xyjA7 SER 135 HB3 0.08 0.31 -0.28 -0.04 3.93 4.00 1xyjA7 ARG 136 H 0.16 0.15 0.08 -0.55 8.46 8.30 1xyjA7 ARG 136 HA 0.03 -0.01 0.30 -0.75 4.34 3.91 1xyjA7 ARG 136 HB2 0.09 -0.01 0.01 -0.04 1.90 1.95 1xyjA7 ARG 136 HB3 0.02 0.07 -0.00 -0.04 1.80 1.85 1xyjA7 ARG 136 HG2 0.07 -0.01 0.03 -0.04 1.67 1.72 1xyjA7 ARG 136 HG3 0.05 0.01 0.01 -0.04 1.67 1.70 1xyjA7 ARG 136 HD2 -0.01 0.04 0.04 -0.04 3.22 3.25 1xyjA7 ARG 136 HD3 -0.04 -0.05 -0.06 -0.04 3.22 3.03 1xyjA7 PRO 137 HA -0.05 0.15 0.20 -0.51 4.44 4.23 1xyjA7 PRO 137 HB2 -0.10 -0.01 -0.08 -0.04 2.28 2.05 1xyjA7 PRO 137 HB3 -0.06 0.05 -0.04 -0.04 2.02 1.93 1xyjA7 PRO 137 HG2 -0.12 0.05 -0.00 -0.04 2.03 1.93 1xyjA7 PRO 137 HG3 -0.07 0.08 -0.18 -0.04 2.03 1.82 1xyjA7 PRO 137 HD2 -0.15 0.01 0.05 -0.04 3.68 3.55 1xyjA7 PRO 137 HD3 -0.09 0.03 -0.17 -0.04 3.65 3.38 1xyjA7 LEU 138 H -0.17 -0.04 -0.27 -0.55 8.37 7.35 1xyjA7 LEU 138 HA -0.36 -0.11 0.29 -0.75 4.35 3.42 1xyjA7 LEU 138 HB2 -0.11 0.06 -0.05 -0.04 1.64 1.50 1xyjA7 LEU 138 HB3 -0.10 0.10 0.22 -0.04 1.64 1.81 1xyjA7 LEU 138 HG -0.24 0.08 0.04 -0.04 1.64 1.47 1xyjA7 LEU 138 HD13 -0.16 -0.02 0.01 -0.04 0.93 0.72 1xyjA7 LEU 138 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.74 1xyjA7 ILE 139 H -0.57 0.11 0.06 -0.55 8.25 7.30 1xyjA7 ILE 139 HA -0.07 0.22 0.69 -0.75 4.18 4.27 1xyjA7 ILE 139 HB -0.39 -0.03 -0.02 -0.04 1.89 1.41 1xyjA7 ILE 139 HG12 -0.04 0.06 -0.08 -0.04 1.49 1.38 1xyjA7 ILE 139 HG13 -0.18 0.00 -0.58 -0.04 1.21 0.41 1xyjA7 ILE 139 HG23 0.16 -0.05 0.05 -0.04 0.93 1.05 1xyjA7 ILE 139 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.71 1xyjA7 HIS 140 H 0.14 0.11 0.10 -0.55 8.41 8.21 1xyjA7 HIS 140 HA 0.02 0.14 0.41 -0.75 4.63 4.45 1xyjA7 HIS 140 HB2 0.03 0.08 0.13 -0.04 3.26 3.46 1xyjA7 HIS 140 HB3 0.07 -0.11 0.16 -0.04 3.20 3.27 1xyjA7 HIS 140 HD2 0.05 -0.06 0.01 -0.04 6.97 6.92 1xyjA7 HIS 140 HE1 0.02 0.06 -0.02 -0.04 7.75 7.77 1xyjA7 PHE 141 H 0.28 0.00 -0.10 -0.55 8.34 7.97 1xyjA7 PHE 141 HA -0.11 -0.13 0.31 -0.75 4.62 3.94 1xyjA7 PHE 141 HB2 -0.07 0.27 -0.37 -0.04 3.15 2.94 1xyjA7 PHE 141 HB3 -0.07 0.06 0.15 -0.04 3.06 3.15 1xyjA7 PHE 141 HD2 -0.03 0.06 0.01 -0.04 7.28 7.28 1xyjA7 PHE 141 HE2 -0.05 0.04 -0.05 -0.04 7.38 7.28 1xyjA7 PHE 141 HZ -0.16 0.05 -0.04 -0.04 7.32 7.13 1xyjA7 GLY 142 H -0.43 -0.03 -0.10 -0.55 8.43 7.33 1xyjA7 GLY 142 HA2 -0.28 0.26 0.51 -0.51 4.01 4.00 1xyjA7 GLY 142 HA3 -0.40 -0.02 0.24 -0.51 4.01 3.32 1xyjA7 ASN 143 H -0.10 -0.07 -0.28 -0.55 8.53 7.53 1xyjA7 ASN 143 HA -0.02 0.19 0.68 -0.75 4.76 4.86 1xyjA7 ASN 143 HB2 -0.07 0.07 0.10 -0.04 2.88 2.94 1xyjA7 ASN 143 HB3 -0.09 -0.24 -0.01 -0.04 2.79 2.41 1xyjA7 ASN 143 HD21 -0.03 0.06 0.04 -0.04 7.03 7.06 1xyjA7 ASN 143 HD22 -0.02 0.07 0.06 -0.04 7.74 7.80 1xyjA7 ASP 144 H 0.03 -0.07 0.15 -0.55 8.40 7.96 1xyjA7 ASP 144 HA 0.02 0.22 0.33 -0.75 4.63 4.44 1xyjA7 ASP 144 HB2 0.04 -0.03 0.11 -0.04 2.71 2.79 1xyjA7 ASP 144 HB3 0.03 0.04 0.00 -0.04 2.70 2.73 1xyjA7 TYR 145 H 0.12 0.14 0.17 -0.55 8.29 8.17 1xyjA7 TYR 145 HA -0.04 0.16 0.29 -0.75 4.56 4.22 1xyjA7 TYR 145 HB2 -0.05 0.08 0.14 -0.04 3.06 3.19 1xyjA7 TYR 145 HB3 -0.07 -0.10 0.15 -0.04 2.98 2.92 1xyjA7 TYR 145 HD2 -0.10 -0.02 -0.15 -0.04 7.15 6.84 1xyjA7 TYR 145 HE2 -0.13 0.00 -0.03 -0.04 6.85 6.65 1xyjA7 GLU 146 H 0.09 -0.11 -0.29 -0.55 8.60 7.74 1xyjA7 GLU 146 HA -0.03 0.23 0.68 -0.75 4.29 4.41 1xyjA7 GLU 146 HB2 -0.10 -0.17 0.10 -0.04 2.09 1.88 1xyjA7 GLU 146 HB3 -0.08 0.14 0.06 -0.04 1.99 2.07 1xyjA7 GLU 146 HG2 0.15 0.08 -0.00 -0.04 2.34 2.53 1xyjA7 GLU 146 HG3 0.16 -0.11 0.02 -0.04 2.34 2.37 1xyjA7 ASP 147 H -0.12 -0.06 -0.17 -0.55 8.40 7.50 1xyjA7 ASP 147 HA -0.54 0.06 0.08 -0.75 4.63 3.48 1xyjA7 ASP 147 HB2 -0.11 -0.03 -0.31 -0.04 2.71 2.22 1xyjA7 ASP 147 HB3 -0.03 0.29 -0.08 -0.04 2.70 2.84 1xyjA7 ARG 148 H 0.04 0.43 -0.21 -0.55 8.46 8.17 1xyjA7 ARG 148 HA 0.11 0.13 0.62 -0.75 4.34 4.44 1xyjA7 ARG 148 HB2 0.04 -0.09 0.15 -0.04 1.90 1.96 1xyjA7 ARG 148 HB3 0.05 0.03 -0.04 -0.04 1.80 1.79 1xyjA7 ARG 148 HG2 0.06 0.05 0.05 -0.04 1.67 1.78 1xyjA7 ARG 148 HG3 0.04 -0.01 0.01 -0.04 1.67 1.67 1xyjA7 ARG 148 HD2 0.05 -0.04 -0.03 -0.04 3.22 3.16 1xyjA7 ARG 148 HD3 0.04 0.03 -0.01 -0.04 3.22 3.24 1xyjA7 TYR 149 H 0.14 0.21 -0.29 -0.55 8.29 7.80 1xyjA7 TYR 149 HA -0.05 0.02 0.40 -0.75 4.56 4.18 1xyjA7 TYR 149 HB2 -0.17 -0.03 0.12 -0.04 3.06 2.94 1xyjA7 TYR 149 HB3 -0.11 0.16 0.11 -0.04 2.98 3.10 1xyjA7 TYR 149 HD2 -0.00 0.03 0.05 -0.04 7.15 7.18 1xyjA7 TYR 149 HE2 -0.01 -0.04 -0.01 -0.04 6.85 6.75 1xyjA7 TYR 150 H 0.29 0.29 -0.31 -0.55 8.29 8.01 1xyjA7 TYR 150 HA -0.23 0.18 0.42 -0.75 4.56 4.17 1xyjA7 TYR 150 HB2 0.03 -0.00 0.01 -0.04 3.06 3.06 1xyjA7 TYR 150 HB3 0.16 0.03 -0.12 -0.04 2.98 3.00 1xyjA7 TYR 150 HD2 0.11 0.02 -0.06 -0.04 7.15 7.18 1xyjA7 TYR 150 HE2 0.08 -0.03 -0.02 -0.04 6.85 6.84 1xyjA7 ARG 151 H 0.22 0.30 -0.27 -0.55 8.46 8.17 1xyjA7 ARG 151 HA 0.13 -0.02 0.06 -0.75 4.34 3.75 1xyjA7 ARG 151 HB2 0.17 0.13 0.26 -0.04 1.90 2.42 1xyjA7 ARG 151 HB3 0.08 0.01 -0.00 -0.04 1.80 1.84 1xyjA7 ARG 151 HG2 0.06 -0.03 0.05 -0.04 1.67 1.71 1xyjA7 ARG 151 HG3 0.14 -0.02 0.05 -0.04 1.67 1.80 1xyjA7 ARG 151 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.20 1xyjA7 ARG 151 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1xyjA7 GLU 152 H 0.01 0.37 -0.37 -0.55 8.60 8.07 1xyjA7 GLU 152 HA 0.03 0.06 0.75 -0.75 4.29 4.37 1xyjA7 GLU 152 HB2 -0.02 0.05 0.13 -0.04 2.09 2.20 1xyjA7 GLU 152 HB3 0.03 -0.04 0.03 -0.04 1.99 1.97 1xyjA7 GLU 152 HG2 0.03 -0.01 0.02 -0.04 2.34 2.35 1xyjA7 GLU 152 HG3 0.03 0.06 0.02 -0.04 2.34 2.40 1xyjA7 ASN 153 H -0.21 0.36 -0.09 -0.55 8.53 8.05 1xyjA7 ASN 153 HA -0.80 -0.01 0.42 -0.75 4.76 3.62 1xyjA7 ASN 153 HB2 -0.60 0.09 0.27 -0.04 2.88 2.60 1xyjA7 ASN 153 HB3 -0.50 -0.06 0.13 -0.04 2.79 2.32 1xyjA7 ASN 153 HD21 -0.34 0.63 0.24 -0.04 7.03 7.52 1xyjA7 ASN 153 HD22 -0.14 -0.10 0.07 -0.04 7.74 7.53 1xyjA7 MET 154 H -0.47 0.62 0.01 -0.55 8.47 8.08 1xyjA7 MET 154 HA -0.17 0.09 0.74 -0.75 4.52 4.43 1xyjA7 MET 154 HB2 -0.02 0.26 -0.16 -0.04 2.15 2.19 1xyjA7 MET 154 HB3 0.10 -0.08 0.02 -0.04 2.03 2.04 1xyjA7 MET 154 HG2 0.10 0.15 -0.34 -0.04 2.63 2.50 1xyjA7 MET 154 HG3 0.18 -0.08 -0.40 -0.04 2.56 2.23 1xyjA7 MET 154 HE3 0.09 -0.01 -0.03 -0.04 2.10 2.11 1xyjA7 TYR 155 H -1.15 0.16 0.07 -0.55 8.29 6.83 1xyjA7 TYR 155 HA -0.16 0.09 0.44 -0.75 4.56 4.17 1xyjA7 TYR 155 HB2 -0.08 0.02 0.17 -0.04 3.06 3.13 1xyjA7 TYR 155 HB3 -0.07 0.02 0.13 -0.04 2.98 3.02 1xyjA7 TYR 155 HD2 -0.06 0.04 -0.02 -0.04 7.15 7.07 1xyjA7 TYR 155 HE2 -0.07 0.07 -0.02 -0.04 6.85 6.79 1xyjA7 ARG 156 H -0.27 0.21 -1.04 -0.55 8.46 6.80 1xyjA7 ARG 156 HA 0.01 0.15 0.35 -0.75 4.34 4.09 1xyjA7 ARG 156 HB2 -0.06 -0.03 0.04 -0.04 1.90 1.81 1xyjA7 ARG 156 HB3 -0.13 -0.03 -0.22 -0.04 1.80 1.38 1xyjA7 ARG 156 HG2 -0.46 0.01 -0.13 -0.04 1.67 1.05 1xyjA7 ARG 156 HG3 -0.53 -0.22 -0.57 -0.04 1.67 0.31 1xyjA7 ARG 156 HD2 -0.22 0.03 -0.01 -0.04 3.22 2.97 1xyjA7 ARG 156 HD3 -0.02 0.02 -0.48 -0.04 3.22 2.70 1xyjA7 TYR 157 H -0.55 0.27 -0.07 -0.55 8.29 7.39 1xyjA7 TYR 157 HA -0.44 0.12 0.53 -0.75 4.56 4.01 1xyjA7 TYR 157 HB2 -0.15 0.02 0.13 -0.04 3.06 3.02 1xyjA7 TYR 157 HB3 -0.04 -0.05 -0.09 -0.04 2.98 2.76 1xyjA7 TYR 157 HD2 -0.08 0.07 -0.11 -0.04 7.15 6.99 1xyjA7 TYR 157 HE2 -0.04 0.08 -0.01 -0.04 6.85 6.83 1xyjA7 PRO 158 HA 0.03 0.02 0.55 -0.51 4.44 4.53 1xyjA7 PRO 158 HB2 -0.22 0.11 0.03 -0.04 2.28 2.16 1xyjA7 PRO 158 HB3 0.16 0.04 0.12 -0.04 2.02 2.29 1xyjA7 PRO 158 HG2 -0.28 0.03 0.15 -0.04 2.03 1.89 1xyjA7 PRO 158 HG3 -0.18 0.19 0.13 -0.04 2.03 2.12 1xyjA7 PRO 158 HD2 -0.03 0.03 0.20 -0.04 3.68 3.83 1xyjA7 PRO 158 HD3 -0.83 0.10 0.18 -0.04 3.65 3.06 1xyjA7 ASN 159 H -0.02 0.11 0.18 -0.55 8.53 8.25 1xyjA7 ASN 159 HA -0.09 0.06 0.31 -0.75 4.76 4.29 1xyjA7 ASN 159 HB2 -0.05 0.06 0.13 -0.04 2.88 2.98 1xyjA7 ASN 159 HB3 0.01 -0.04 0.07 -0.04 2.79 2.79 1xyjA7 ASN 159 HD21 -0.06 0.05 0.02 -0.04 7.03 7.00 1xyjA7 ASN 159 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.66 1xyjA7 GLN 160 H 0.02 -0.01 -0.28 -0.55 8.47 7.65 1xyjA7 GLN 160 HA 0.01 0.17 0.41 -0.75 4.36 4.20 1xyjA7 GLN 160 HB2 0.17 0.01 -0.10 -0.04 2.15 2.19 1xyjA7 GLN 160 HB3 0.14 0.01 -0.16 -0.04 2.02 1.96 1xyjA7 GLN 160 HG2 0.05 -0.13 -0.43 -0.04 2.40 1.86 1xyjA7 GLN 160 HG3 0.05 -0.07 -0.24 -0.04 2.39 2.09 1xyjA7 GLN 160 HE21 0.06 -0.09 -0.08 -0.04 6.97 6.82 1xyjA7 GLN 160 HE22 0.07 0.05 -0.06 -0.04 7.69 7.71 1xyjA7 VAL 161 H -0.02 0.14 0.18 -0.55 8.24 7.99 1xyjA7 VAL 161 HA -0.26 0.21 0.94 -0.75 4.13 4.27 1xyjA7 VAL 161 HB -0.09 0.11 -0.08 -0.04 2.12 2.02 1xyjA7 VAL 161 HG13 -0.14 0.02 0.06 -0.04 0.97 0.86 1xyjA7 VAL 161 HG23 -0.05 -0.00 -0.15 -0.04 0.95 0.71 1xyjA7 TYR 162 H -0.09 0.19 0.14 -0.55 8.29 7.98 1xyjA7 TYR 162 HA 0.11 0.21 0.69 -0.75 4.56 4.82 1xyjA7 TYR 162 HB2 -0.04 -0.09 0.11 -0.04 3.06 3.01 1xyjA7 TYR 162 HB3 -0.02 0.08 -0.02 -0.04 2.98 2.98 1xyjA7 TYR 162 HD2 0.04 -0.04 -0.33 -0.04 7.15 6.79 1xyjA7 TYR 162 HE2 0.08 0.04 -0.11 -0.04 6.85 6.82 1xyjA7 TYR 163 H 0.43 0.57 0.11 -0.55 8.29 8.85 1xyjA7 TYR 163 HA 0.05 0.17 0.83 -0.75 4.56 4.86 1xyjA7 TYR 163 HB2 0.16 0.01 0.09 -0.04 3.06 3.28 1xyjA7 TYR 163 HB3 0.07 -0.04 -0.36 -0.04 2.98 2.61 1xyjA7 TYR 163 HD2 -0.04 -0.02 -0.24 -0.04 7.15 6.81 1xyjA7 TYR 163 HE2 -0.16 0.06 -0.30 -0.04 6.85 6.41 1xyjA7 ARG 164 H 0.02 0.27 0.17 -0.55 8.46 8.37 1xyjA7 ARG 164 HA -0.19 0.13 0.76 -0.75 4.34 4.28 1xyjA7 ARG 164 HB2 0.01 0.08 0.08 -0.04 1.90 2.03 1xyjA7 ARG 164 HB3 0.31 -0.02 0.02 -0.04 1.80 2.07 1xyjA7 ARG 164 HG2 0.42 -0.08 0.06 -0.04 1.67 2.03 1xyjA7 ARG 164 HG3 0.09 0.11 -0.20 -0.04 1.67 1.63 1xyjA7 ARG 164 HD2 0.27 -0.02 -0.01 -0.04 3.22 3.42 1xyjA7 ARG 164 HD3 0.48 -0.04 -0.00 -0.04 3.22 3.62 1xyjA7 PRO 165 HA -0.46 -0.01 0.30 -0.51 4.44 3.76 1xyjA7 PRO 165 HB2 -0.02 0.12 -0.02 -0.04 2.28 2.32 1xyjA7 PRO 165 HB3 -0.08 0.00 0.09 -0.04 2.02 1.99 1xyjA7 PRO 165 HG2 -0.06 0.04 0.05 -0.04 2.03 2.02 1xyjA7 PRO 165 HG3 -0.05 0.05 0.07 -0.04 2.03 2.06 1xyjA7 PRO 165 HD2 -0.12 0.10 0.20 -0.04 3.68 3.83 1xyjA7 PRO 165 HD3 -0.21 0.13 0.18 -0.04 3.65 3.71 1xyjA7 VAL 166 H -0.45 0.04 0.15 -0.55 8.24 7.42 1xyjA7 VAL 166 HA -0.18 0.08 0.47 -0.75 4.13 3.74 1xyjA7 VAL 166 HB -0.31 0.05 0.06 -0.04 2.12 1.88 1xyjA7 VAL 166 HG13 -0.89 -0.00 0.01 -0.04 0.97 0.04 1xyjA7 VAL 166 HG23 -0.69 -0.02 -0.06 -0.04 0.95 0.14 1xyjA7 ASP 167 H -0.04 0.18 0.13 -0.55 8.40 8.12 1xyjA7 ASP 167 HA -0.00 0.16 0.54 -0.75 4.63 4.57 1xyjA7 ASP 167 HB2 0.00 0.06 -0.15 -0.04 2.71 2.59 1xyjA7 ASP 167 HB3 0.01 0.11 0.04 -0.04 2.70 2.82 1xyjA7 GLN 168 H 0.04 0.11 0.10 -0.55 8.47 8.17 1xyjA7 GLN 168 HA 0.08 0.05 0.60 -0.75 4.36 4.33 1xyjA7 GLN 168 HB2 0.11 0.01 0.06 -0.04 2.15 2.28 1xyjA7 GLN 168 HB3 0.22 -0.02 0.05 -0.04 2.02 2.23 1xyjA7 GLN 168 HG2 0.13 0.02 0.05 -0.04 2.40 2.56 1xyjA7 GLN 168 HG3 0.07 0.01 0.02 -0.04 2.39 2.45 1xyjA7 GLN 168 HE21 0.04 -0.05 0.06 -0.04 6.97 6.98 1xyjA7 GLN 168 HE22 0.04 0.01 0.02 -0.04 7.69 7.71 1xyjA7 TYR 169 H 0.13 0.08 0.14 -0.55 8.29 8.09 1xyjA7 TYR 169 HA 0.02 0.04 0.37 -0.75 4.56 4.23 1xyjA7 TYR 169 HB2 0.01 0.06 -0.08 -0.04 3.06 3.01 1xyjA7 TYR 169 HB3 0.00 -0.00 0.14 -0.04 2.98 3.08 1xyjA7 TYR 169 HD2 0.02 -0.04 -0.02 -0.04 7.15 7.07 1xyjA7 TYR 169 HE2 0.02 -0.01 0.01 -0.04 6.85 6.83 1xyjA7 SER 170 H -0.06 0.05 0.05 -0.55 8.46 7.94 1xyjA7 SER 170 HA -0.21 0.17 0.71 -0.75 4.49 4.41 1xyjA7 SER 170 HB2 -0.39 0.10 0.07 -0.04 3.95 3.68 1xyjA7 SER 170 HB3 -0.10 0.05 0.10 -0.04 3.93 3.93 1xyjA7 ASN 171 H -0.25 0.30 0.11 -0.55 8.53 8.14 1xyjA7 ASN 171 HA -0.08 0.14 0.38 -0.75 4.76 4.44 1xyjA7 ASN 171 HB2 0.03 -0.02 -0.42 -0.04 2.88 2.43 1xyjA7 ASN 171 HB3 -0.01 -0.14 -0.01 -0.04 2.79 2.59 1xyjA7 ASN 171 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 1xyjA7 ASN 171 HD22 0.05 0.05 -0.10 -0.04 7.74 7.70 1xyjA7 GLN 172 H -0.04 0.08 0.03 -0.55 8.47 7.99 1xyjA7 GLN 172 HA -0.07 0.30 0.84 -0.75 4.36 4.67 1xyjA7 GLN 172 HB2 -0.02 -0.10 0.19 -0.04 2.15 2.18 1xyjA7 GLN 172 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 1xyjA7 GLN 172 HG2 -0.02 0.12 -0.05 -0.04 2.40 2.42 1xyjA7 GLN 172 HG3 -0.03 -0.04 -0.09 -0.04 2.39 2.19 1xyjA7 GLN 172 HE21 0.03 0.05 -0.03 -0.04 6.97 6.98 1xyjA7 GLN 172 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1xyjA7 ASN 173 H -0.01 0.13 0.10 -0.55 8.53 8.21 1xyjA7 ASN 173 HA -0.01 0.17 0.17 -0.75 4.76 4.33 1xyjA7 ASN 173 HB2 -0.01 -0.00 0.14 -0.04 2.88 2.96 1xyjA7 ASN 173 HB3 -0.01 0.04 -0.02 -0.04 2.79 2.75 1xyjA7 ASN 173 HD21 -0.01 0.00 0.01 -0.04 7.03 6.99 1xyjA7 ASN 173 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.70 1xyjA7 ASN 174 H 0.01 0.04 -0.17 -0.55 8.53 7.87 1xyjA7 ASN 174 HA 0.01 0.07 0.43 -0.75 4.76 4.51 1xyjA7 ASN 174 HB2 0.03 -0.05 -0.04 -0.04 2.88 2.79 1xyjA7 ASN 174 HB3 0.05 0.06 0.07 -0.04 2.79 2.93 1xyjA7 ASN 174 HD21 0.01 -0.08 0.02 -0.04 7.03 6.94 1xyjA7 ASN 174 HD22 0.01 0.05 0.00 -0.04 7.74 7.76 1xyjA7 PHE 175 H 0.07 0.38 -1.13 -0.55 8.34 7.11 1xyjA7 PHE 175 HA -0.03 0.04 0.59 -0.75 4.62 4.47 1xyjA7 PHE 175 HB2 -0.11 -0.08 -0.09 -0.04 3.15 2.82 1xyjA7 PHE 175 HB3 -0.20 0.29 0.10 -0.04 3.06 3.21 1xyjA7 PHE 175 HD2 -0.12 0.03 0.06 -0.04 7.28 7.21 1xyjA7 PHE 175 HE2 0.18 0.02 -0.01 -0.04 7.38 7.53 1xyjA7 PHE 175 HZ 0.22 0.04 -0.00 -0.04 7.32 7.54 1xyjA7 VAL 176 H -0.18 0.04 -0.09 -0.55 8.24 7.47 1xyjA7 VAL 176 HA -0.25 0.22 0.67 -0.75 4.13 4.02 1xyjA7 VAL 176 HB -0.13 0.18 0.04 -0.04 2.12 2.17 1xyjA7 VAL 176 HG13 -0.29 0.02 0.06 -0.04 0.97 0.72 1xyjA7 VAL 176 HG23 -0.16 -0.01 0.04 -0.04 0.95 0.78 1xyjA7 HIS 177 H -0.15 0.19 0.13 -0.55 8.41 8.03 1xyjA7 HIS 177 HA -0.10 0.00 0.39 -0.75 4.63 4.16 1xyjA7 HIS 177 HB2 -0.06 0.06 0.11 -0.04 3.26 3.33 1xyjA7 HIS 177 HB3 -0.05 0.08 0.11 -0.04 3.20 3.30 1xyjA7 HIS 177 HD2 -0.04 -0.05 0.05 -0.04 6.97 6.89 1xyjA7 HIS 177 HE1 -0.02 0.03 0.01 -0.04 7.75 7.73 1xyjA7 ASP 178 H -0.34 0.05 -0.56 -0.55 8.40 7.00 1xyjA7 ASP 178 HA -0.03 0.22 0.80 -0.75 4.63 4.87 1xyjA7 ASP 178 HB2 -0.10 -0.06 0.01 -0.04 2.71 2.52 1xyjA7 ASP 178 HB3 0.05 0.08 0.11 -0.04 2.70 2.90 1xyjA7 CYS 179 H -0.26 0.13 -0.37 -0.55 8.50 7.44 1xyjA7 CYS 179 HA -0.18 0.26 0.60 -0.75 4.58 4.51 1xyjA7 CYS 179 HB2 0.09 0.07 0.11 -0.04 2.97 3.20 1xyjA7 CYS 179 HB3 -0.52 0.05 -0.28 -0.04 2.97 2.18 1xyjA7 VAL 180 H -0.16 0.52 0.28 -0.55 8.24 8.33 1xyjA7 VAL 180 HA -0.07 0.14 0.39 -0.75 4.13 3.83 1xyjA7 VAL 180 HB -0.11 0.01 0.16 -0.04 2.12 2.14 1xyjA7 VAL 180 HG13 -0.07 0.00 -0.05 -0.04 0.97 0.82 1xyjA7 VAL 180 HG23 -0.07 0.03 -0.05 -0.04 0.95 0.83 1xyjA7 ASN 181 H -0.05 0.20 0.01 -0.55 8.53 8.14 1xyjA7 ASN 181 HA 0.02 0.03 0.33 -0.75 4.76 4.38 1xyjA7 ASN 181 HB2 0.16 -0.10 0.19 -0.04 2.88 3.09 1xyjA7 ASN 181 HB3 0.03 0.18 0.09 -0.04 2.79 3.05 1xyjA7 ASN 181 HD21 0.02 -0.11 0.05 -0.04 7.03 6.95 1xyjA7 ASN 181 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 1xyjA7 ILE 182 H -0.06 0.10 -0.37 -0.55 8.25 7.38 1xyjA7 ILE 182 HA 0.03 0.01 0.51 -0.75 4.18 3.97 1xyjA7 ILE 182 HB -0.23 0.12 -0.06 -0.04 1.89 1.67 1xyjA7 ILE 182 HG12 -0.04 -0.03 -0.06 -0.04 1.49 1.32 1xyjA7 ILE 182 HG13 -0.17 0.07 -0.07 -0.04 1.21 1.00 1xyjA7 ILE 182 HG23 -0.04 0.01 -0.15 -0.04 0.93 0.71 1xyjA7 ILE 182 HD13 0.10 -0.00 -0.05 -0.04 0.88 0.88 1xyjA7 THR 183 H -0.04 0.51 -0.14 -0.55 8.28 8.07 1xyjA7 THR 183 HA -0.02 0.04 0.26 -0.75 4.39 3.91 1xyjA7 THR 183 HB -0.10 0.00 0.18 -0.04 4.32 4.36 1xyjA7 THR 183 HG23 -0.35 0.00 0.11 -0.04 1.22 0.94 1xyjA7 VAL 184 H -0.02 0.46 -0.38 -0.55 8.24 7.74 1xyjA7 VAL 184 HA -0.04 0.12 0.67 -0.75 4.13 4.12 1xyjA7 VAL 184 HB -0.03 0.07 0.10 -0.04 2.12 2.22 1xyjA7 VAL 184 HG13 -0.05 -0.03 -0.06 -0.04 0.97 0.78 1xyjA7 VAL 184 HG23 -0.04 -0.01 -0.15 -0.04 0.95 0.71 1xyjA7 ARG 185 H 0.00 0.77 0.19 -0.55 8.46 8.87 1xyjA7 ARG 185 HA -0.03 -0.15 0.41 -0.75 4.34 3.81 1xyjA7 ARG 185 HB2 -0.00 -0.08 0.15 -0.04 1.90 1.94 1xyjA7 ARG 185 HB3 0.00 0.06 0.20 -0.04 1.80 2.02 1xyjA7 ARG 185 HG2 0.04 0.09 0.14 -0.04 1.67 1.90 1xyjA7 ARG 185 HG3 0.03 -0.02 -0.12 -0.04 1.67 1.52 1xyjA7 ARG 185 HD2 0.01 -0.06 -0.00 -0.04 3.22 3.13 1xyjA7 ARG 185 HD3 0.02 -0.04 -0.13 -0.04 3.22 3.03 1xyjA7 GLN 186 H 0.09 0.69 -0.17 -0.55 8.47 8.53 1xyjA7 GLN 186 HA 0.07 -0.03 0.31 -0.75 4.36 3.97 1xyjA7 GLN 186 HB2 0.14 0.04 0.10 -0.04 2.15 2.39 1xyjA7 GLN 186 HB3 0.37 0.09 0.03 -0.04 2.02 2.47 1xyjA7 GLN 186 HG2 0.05 -0.09 0.05 -0.04 2.40 2.37 1xyjA7 GLN 186 HG3 0.02 0.03 -0.00 -0.04 2.39 2.40 1xyjA7 GLN 186 HE21 -0.40 0.02 0.03 -0.04 6.97 6.57 1xyjA7 GLN 186 HE22 -0.03 0.14 0.12 -0.04 7.69 7.88 1xyjA7 HIS 187 H 0.08 0.16 -0.93 -0.55 8.41 7.18 1xyjA7 HIS 187 HA 0.04 0.11 0.52 -0.75 4.63 4.55 1xyjA7 HIS 187 HB2 0.03 0.15 -0.14 -0.04 3.26 3.27 1xyjA7 HIS 187 HB3 -0.04 -0.03 0.15 -0.04 3.20 3.23 1xyjA7 HIS 187 HD2 0.09 0.06 0.05 -0.04 6.97 7.13 1xyjA7 HIS 187 HE1 0.05 0.02 -0.24 -0.04 7.75 7.53 1xyjA7 THR 188 H -0.03 0.57 0.25 -0.55 8.28 8.52 1xyjA7 THR 188 HA -0.33 0.11 0.17 -0.75 4.39 3.59 1xyjA7 THR 188 HB -0.59 0.11 0.10 -0.04 4.32 3.89 1xyjA7 THR 188 HG23 -0.21 0.02 -0.08 -0.04 1.22 0.91 1xyjA7 VAL 189 H -0.07 0.43 0.26 -0.55 8.24 8.32 1xyjA7 VAL 189 HA -0.02 0.01 0.52 -0.75 4.13 3.88 1xyjA7 VAL 189 HB -0.02 -0.01 0.25 -0.04 2.12 2.31 1xyjA7 VAL 189 HG13 0.00 0.01 -0.10 -0.04 0.97 0.85 1xyjA7 VAL 189 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97 1xyjA7 THR 190 H -0.02 0.17 -0.50 -0.55 8.28 7.39 1xyjA7 THR 190 HA 0.00 0.07 0.20 -0.75 4.39 3.91 1xyjA7 THR 190 HB -0.03 0.12 -0.12 -0.04 4.32 4.25 1xyjA7 THR 190 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08 1xyjA7 THR 191 H 0.00 0.16 -0.46 -0.55 8.28 7.43 1xyjA7 THR 191 HA 0.05 0.16 0.71 -0.75 4.39 4.56 1xyjA7 THR 191 HB 0.26 -0.08 0.07 -0.04 4.32 4.53 1xyjA7 THR 191 HG23 0.17 0.01 -0.05 -0.04 1.22 1.30 1xyjA7 THR 192 H 0.06 0.67 0.07 -0.55 8.28 8.53 1xyjA7 THR 192 HA 0.11 -0.04 0.05 -0.75 4.39 3.77 1xyjA7 THR 192 HB 0.05 0.07 0.17 -0.04 4.32 4.57 1xyjA7 THR 192 HG23 0.09 0.03 -0.04 -0.04 1.22 1.26 1xyjA7 THR 193 H 0.03 0.60 -0.08 -0.55 8.28 8.28 1xyjA7 THR 193 HA 0.02 0.00 0.45 -0.75 4.39 4.11 1xyjA7 THR 193 HB 0.01 0.05 0.11 -0.04 4.32 4.45 1xyjA7 THR 193 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 1xyjA7 LYS 194 H 0.04 0.36 -0.75 -0.55 8.42 7.51 1xyjA7 LYS 194 HA 0.02 0.09 0.70 -0.75 4.32 4.37 1xyjA7 LYS 194 HB2 0.02 0.16 0.03 -0.04 1.87 2.05 1xyjA7 LYS 194 HB3 0.02 -0.03 0.09 -0.04 1.79 1.83 1xyjA7 LYS 194 HG2 0.01 -0.04 -0.12 -0.04 1.46 1.27 1xyjA7 LYS 194 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1xyjA7 LYS 194 HD2 0.01 -0.00 0.11 -0.04 1.69 1.77 1xyjA7 LYS 194 HD3 0.01 0.02 0.07 -0.04 1.68 1.74 1xyjA7 LYS 194 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1xyjA7 LYS 194 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 1xyjA7 GLY 195 H 0.04 0.34 -0.22 -0.55 8.43 8.05 1xyjA7 GLY 195 HA2 0.04 -0.02 0.34 -0.51 4.01 3.86 1xyjA7 GLY 195 HA3 0.03 0.10 0.75 -0.51 4.01 4.39 1xyjA7 GLU 196 H 0.07 0.40 0.28 -0.55 8.60 8.80 1xyjA7 GLU 196 HA 0.05 0.15 0.40 -0.75 4.29 4.14 1xyjA7 GLU 196 HB2 0.14 0.17 -0.56 -0.04 2.09 1.80 1xyjA7 GLU 196 HB3 0.26 -0.13 -0.19 -0.04 1.99 1.88 1xyjA7 GLU 196 HG2 0.26 -0.00 -0.07 -0.04 2.34 2.49 1xyjA7 GLU 196 HG3 0.02 -0.17 0.00 -0.04 2.34 2.15 1xyjA7 ASN 197 H 0.04 0.19 -0.02 -0.55 8.53 8.20 1xyjA7 ASN 197 HA 0.14 0.07 0.10 -0.75 4.76 4.31 1xyjA7 ASN 197 HB2 0.05 0.17 0.15 -0.04 2.88 3.21 1xyjA7 ASN 197 HB3 0.04 -0.03 0.14 -0.04 2.79 2.90 1xyjA7 ASN 197 HD21 0.05 -0.06 -0.11 -0.04 7.03 6.87 1xyjA7 ASN 197 HD22 0.05 -0.05 -0.17 -0.04 7.74 7.53 1xyjA7 PHE 198 H 0.33 0.21 -0.04 -0.55 8.34 8.30 1xyjA7 PHE 198 HA 0.07 0.08 0.62 -0.75 4.62 4.64 1xyjA7 PHE 198 HB2 0.06 0.01 0.15 -0.04 3.15 3.33 1xyjA7 PHE 198 HB3 0.07 -0.00 0.07 -0.04 3.06 3.16 1xyjA7 PHE 198 HD2 0.08 -0.08 -0.06 -0.04 7.28 7.18 1xyjA7 PHE 198 HE2 0.08 0.06 -0.03 -0.04 7.38 7.45 1xyjA7 PHE 198 HZ 0.09 0.15 -0.02 -0.04 7.32 7.50 1xyjA7 THR 199 H 0.08 0.26 0.25 -0.55 8.28 8.31 1xyjA7 THR 199 HA 0.08 0.18 0.54 -0.75 4.39 4.44 1xyjA7 THR 199 HB 0.06 -0.11 0.03 -0.04 4.32 4.27 1xyjA7 THR 199 HG23 0.04 -0.01 0.10 -0.04 1.22 1.31 1xyjA7 GLU 200 H 0.05 0.21 0.17 -0.55 8.60 8.49 1xyjA7 GLU 200 HA 0.06 0.12 0.32 -0.75 4.29 4.03 1xyjA7 GLU 200 HB2 0.03 0.09 0.15 -0.04 2.09 2.32 1xyjA7 GLU 200 HB3 0.02 -0.02 0.15 -0.04 1.99 2.10 1xyjA7 GLU 200 HG2 0.01 -0.02 -0.15 -0.04 2.34 2.14 1xyjA7 GLU 200 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 1xyjA7 THR 201 H 0.04 0.13 -0.09 -0.55 8.28 7.82 1xyjA7 THR 201 HA 0.02 0.07 0.32 -0.75 4.39 4.04 1xyjA7 THR 201 HB 0.06 0.05 -0.03 -0.04 4.32 4.37 1xyjA7 THR 201 HG23 0.09 0.02 0.01 -0.04 1.22 1.30 1xyjA7 ASP 202 H 0.12 0.26 -0.62 -0.55 8.40 7.61 1xyjA7 ASP 202 HA 0.31 0.16 0.76 -0.75 4.63 5.11 1xyjA7 ASP 202 HB2 0.13 -0.04 0.07 -0.04 2.71 2.84 1xyjA7 ASP 202 HB3 0.22 0.04 0.11 -0.04 2.70 3.04 1xyjA7 MET 203 H 0.19 0.57 0.03 -0.55 8.47 8.70 1xyjA7 MET 203 HA 0.17 0.03 0.32 -0.75 4.52 4.28 1xyjA7 MET 203 HB2 0.08 0.01 0.12 -0.04 2.15 2.33 1xyjA7 MET 203 HB3 0.06 -0.03 -0.01 -0.04 2.03 2.01 1xyjA7 MET 203 HG2 0.23 -0.07 -0.04 -0.04 2.63 2.71 1xyjA7 MET 203 HG3 0.13 0.07 -0.27 -0.04 2.56 2.46 1xyjA7 MET 203 HE3 -0.02 -0.02 -0.01 -0.04 2.10 2.02 1xyjA7 LYS 204 H 0.04 0.67 -0.21 -0.55 8.42 8.36 1xyjA7 LYS 204 HA -0.02 0.00 0.37 -0.75 4.32 3.92 1xyjA7 LYS 204 HB2 -0.03 0.08 0.05 -0.04 1.87 1.93 1xyjA7 LYS 204 HB3 -0.08 -0.03 -0.04 -0.04 1.79 1.60 1xyjA7 LYS 204 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.38 1xyjA7 LYS 204 HG3 -0.00 0.05 -0.01 -0.04 1.46 1.46 1xyjA7 LYS 204 HD2 -0.02 -0.06 -0.12 -0.04 1.69 1.45 1xyjA7 LYS 204 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 1xyjA7 LYS 204 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1xyjA7 LYS 204 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.88 1xyjA7 ILE 205 H -0.17 0.30 -0.17 -0.55 8.25 7.66 1xyjA7 ILE 205 HA -0.25 -0.03 0.35 -0.75 4.18 3.50 1xyjA7 ILE 205 HB -1.38 0.15 0.09 -0.04 1.89 0.70 1xyjA7 ILE 205 HG12 -0.55 -0.08 -0.02 -0.04 1.49 0.79 1xyjA7 ILE 205 HG13 -0.36 0.09 0.07 -0.04 1.21 0.96 1xyjA7 ILE 205 HG23 -0.62 0.00 -0.10 -0.04 0.93 0.17 1xyjA7 ILE 205 HD13 -0.50 -0.02 -0.19 -0.04 0.88 0.12 1xyjA7 MET 206 H -0.03 0.51 -0.21 -0.55 8.47 8.19 1xyjA7 MET 206 HA 0.05 0.05 0.34 -0.75 4.52 4.21 1xyjA7 MET 206 HB2 0.18 0.04 0.07 -0.04 2.15 2.40 1xyjA7 MET 206 HB3 0.05 -0.01 0.01 -0.04 2.03 2.04 1xyjA7 MET 206 HG2 0.17 0.02 0.05 -0.04 2.63 2.82 1xyjA7 MET 206 HG3 0.42 0.02 -0.02 -0.04 2.56 2.94 1xyjA7 MET 206 HE3 -0.06 -0.03 -0.04 -0.04 2.10 1.92 1xyjA7 GLU 207 H -0.01 0.76 -0.01 -0.55 8.60 8.79 1xyjA7 GLU 207 HA -0.05 0.01 0.40 -0.75 4.29 3.90 1xyjA7 GLU 207 HB2 -0.03 0.11 0.15 -0.04 2.09 2.28 1xyjA7 GLU 207 HB3 -0.05 -0.07 0.03 -0.04 1.99 1.86 1xyjA7 GLU 207 HG2 -0.02 -0.04 -0.04 -0.04 2.34 2.20 1xyjA7 GLU 207 HG3 -0.00 0.08 0.06 -0.04 2.34 2.43 1xyjA7 ARG 208 H -0.05 0.70 -0.00 -0.55 8.46 8.55 1xyjA7 ARG 208 HA -0.03 -0.03 0.34 -0.75 4.34 3.87 1xyjA7 ARG 208 HB2 -0.05 0.16 0.09 -0.04 1.90 2.06 1xyjA7 ARG 208 HB3 -0.00 0.01 0.05 -0.04 1.80 1.82 1xyjA7 ARG 208 HG2 -0.00 -0.01 0.05 -0.04 1.67 1.66 1xyjA7 ARG 208 HG3 0.00 -0.06 -0.02 -0.04 1.67 1.55 1xyjA7 ARG 208 HD2 0.17 -0.07 -0.06 -0.04 3.22 3.21 1xyjA7 ARG 208 HD3 0.07 0.06 -0.19 -0.04 3.22 3.12 1xyjA7 VAL 209 H -0.06 0.74 -0.17 -0.55 8.24 8.21 1xyjA7 VAL 209 HA -0.06 0.02 0.59 -0.75 4.13 3.93 1xyjA7 VAL 209 HB 0.04 0.01 0.08 -0.04 2.12 2.22 1xyjA7 VAL 209 HG13 -0.21 0.04 -0.01 -0.04 0.97 0.75 1xyjA7 VAL 209 HG23 -0.16 -0.02 -0.00 -0.04 0.95 0.73 1xyjA7 VAL 210 H -0.11 0.62 0.04 -0.55 8.24 8.23 1xyjA7 VAL 210 HA -0.15 0.04 0.50 -0.75 4.13 3.76 1xyjA7 VAL 210 HB -0.09 0.06 0.20 -0.04 2.12 2.26 1xyjA7 VAL 210 HG13 -0.10 -0.03 -0.02 -0.04 0.97 0.78 1xyjA7 VAL 210 HG23 -0.15 -0.00 0.03 -0.04 0.95 0.79 1xyjA7 GLU 211 H -0.07 0.73 -0.10 -0.55 8.60 8.62 1xyjA7 GLU 211 HA -0.04 -0.02 0.51 -0.75 4.29 3.99 1xyjA7 GLU 211 HB2 -0.04 0.25 0.14 -0.04 2.09 2.40 1xyjA7 GLU 211 HB3 -0.03 -0.04 -0.00 -0.04 1.99 1.88 1xyjA7 GLU 211 HG2 -0.06 -0.06 0.06 -0.04 2.34 2.25 1xyjA7 GLU 211 HG3 -0.06 0.10 0.03 -0.04 2.34 2.36 1xyjA7 GLN 212 H -0.05 0.31 -0.32 -0.55 8.47 7.86 1xyjA7 GLN 212 HA -0.03 -0.03 0.21 -0.75 4.36 3.76 1xyjA7 GLN 212 HB2 -0.07 0.12 0.21 -0.04 2.15 2.37 1xyjA7 GLN 212 HB3 -0.07 0.01 -0.02 -0.04 2.02 1.90 1xyjA7 GLN 212 HG2 -0.03 -0.05 0.02 -0.04 2.40 2.31 1xyjA7 GLN 212 HG3 -0.05 -0.04 -0.02 -0.04 2.39 2.24 1xyjA7 GLN 212 HE21 -0.03 0.04 -0.01 -0.04 6.97 6.92 1xyjA7 GLN 212 HE22 -0.04 -0.06 -0.04 -0.04 7.69 7.52 1xyjA7 MET 213 H -0.09 0.40 -0.06 -0.55 8.47 8.18 1xyjA7 MET 213 HA -0.05 0.06 0.68 -0.75 4.52 4.45 1xyjA7 MET 213 HB2 -0.06 0.03 0.10 -0.04 2.15 2.18 1xyjA7 MET 213 HB3 -0.06 0.00 0.20 -0.04 2.03 2.13 1xyjA7 MET 213 HG2 -0.11 0.07 0.17 -0.04 2.63 2.73 1xyjA7 MET 213 HG3 -0.09 0.06 0.01 -0.04 2.56 2.51 1xyjA7 MET 213 HE3 -0.55 0.01 -0.09 -0.04 2.10 1.43 1xyjA7 CYS 214 H -0.04 0.58 -0.14 -0.55 8.50 8.35 1xyjA7 CYS 214 HA -0.00 0.06 0.64 -0.75 4.58 4.53 1xyjA7 CYS 214 HB2 0.01 0.05 0.08 -0.04 2.97 3.07 1xyjA7 CYS 214 HB3 0.05 0.04 0.13 -0.04 2.97 3.15 1xyjA7 VAL 215 H 0.02 0.59 -0.14 -0.55 8.24 8.16 1xyjA7 VAL 215 HA 0.12 0.05 0.22 -0.75 4.13 3.77 1xyjA7 VAL 215 HB 0.02 0.17 -0.01 -0.04 2.12 2.26 1xyjA7 VAL 215 HG13 0.01 0.03 -0.09 -0.04 0.97 0.87 1xyjA7 VAL 215 HG23 0.04 -0.02 -0.03 -0.04 0.95 0.90 1xyjA7 THR 216 H 0.01 0.47 -0.10 -0.55 8.28 8.11 1xyjA7 THR 216 HA 0.01 0.03 0.47 -0.75 4.39 4.15 1xyjA7 THR 216 HB -0.01 0.08 0.14 -0.04 4.32 4.49 1xyjA7 THR 216 HG23 -0.03 0.03 0.10 -0.04 1.22 1.28 1xyjA7 GLN 217 H -0.04 0.39 -0.18 -0.55 8.47 8.10 1xyjA7 GLN 217 HA -0.07 -0.04 0.40 -0.75 4.36 3.90 1xyjA7 GLN 217 HB2 -0.22 -0.05 0.11 -0.04 2.15 1.94 1xyjA7 GLN 217 HB3 -0.15 0.04 0.12 -0.04 2.02 1.99 1xyjA7 GLN 217 HG2 -0.38 -0.05 0.06 -0.04 2.40 1.99 1xyjA7 GLN 217 HG3 -0.11 0.21 0.15 -0.04 2.39 2.60 1xyjA7 GLN 217 HE21 0.15 0.54 0.18 -0.04 6.97 7.80 1xyjA7 GLN 217 HE22 -0.19 -0.07 -0.02 -0.04 7.69 7.37 1xyjA7 TYR 218 H 0.10 0.38 -0.36 -0.55 8.29 7.87 1xyjA7 TYR 218 HA -0.03 0.00 0.37 -0.75 4.56 4.15 1xyjA7 TYR 218 HB2 0.05 0.16 0.16 -0.04 3.06 3.39 1xyjA7 TYR 218 HB3 0.01 -0.01 0.10 -0.04 2.98 3.05 1xyjA7 TYR 218 HD2 0.05 0.01 0.10 -0.04 7.15 7.27 1xyjA7 TYR 218 HE2 -0.16 -0.01 0.04 -0.04 6.85 6.69 1xyjA7 GLN 219 H 0.06 0.28 -0.65 -0.55 8.47 7.61 1xyjA7 GLN 219 HA 0.10 0.11 0.82 -0.75 4.36 4.64 1xyjA7 GLN 219 HB2 0.05 0.15 0.19 -0.04 2.15 2.49 1xyjA7 GLN 219 HB3 0.05 -0.05 0.03 -0.04 2.02 2.00 1xyjA7 GLN 219 HG2 0.07 -0.04 -0.01 -0.04 2.40 2.37 1xyjA7 GLN 219 HG3 0.09 0.05 -0.29 -0.04 2.39 2.20 1xyjA7 GLN 219 HE21 0.05 0.42 -0.21 -0.04 6.97 7.19 1xyjA7 GLN 219 HE22 0.02 -0.08 -0.12 -0.04 7.69 7.47 1xyjA7 LYS 220 H 0.02 0.76 0.29 -0.55 8.42 8.93 1xyjA7 LYS 220 HA 0.03 0.10 0.55 -0.75 4.32 4.25 1xyjA7 LYS 220 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 1xyjA7 LYS 220 HB3 0.01 0.03 0.10 -0.04 1.79 1.89 1xyjA7 LYS 220 HG2 -0.02 0.02 -0.24 -0.04 1.46 1.18 1xyjA7 LYS 220 HG3 -0.02 -0.01 -0.14 -0.04 1.46 1.25 1xyjA7 LYS 220 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 1xyjA7 LYS 220 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1xyjA7 LYS 220 HE2 -0.03 -0.00 -0.08 -0.04 2.99 2.83 1xyjA7 LYS 220 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.83 1xyjA7 GLU 221 H -0.03 0.52 0.12 -0.55 8.60 8.66 1xyjA7 GLU 221 HA 0.04 0.13 0.68 -0.75 4.29 4.39 1xyjA7 GLU 221 HB2 -0.09 -0.05 0.13 -0.04 2.09 2.04 1xyjA7 GLU 221 HB3 -0.20 0.11 0.08 -0.04 1.99 1.93 1xyjA7 GLU 221 HG2 -0.13 0.01 0.01 -0.04 2.34 2.19 1xyjA7 GLU 221 HG3 -0.02 -0.07 0.06 -0.04 2.34 2.27 1xyjA7 SER 222 H -0.05 0.23 -0.17 -0.55 8.46 7.93 1xyjA7 SER 222 HA -0.18 0.05 0.40 -0.75 4.49 4.00 1xyjA7 SER 222 HB2 -0.01 -0.01 -0.05 -0.04 3.95 3.84 1xyjA7 SER 222 HB3 -0.03 0.03 0.05 -0.04 3.93 3.94 1xyjA7 GLU 223 H 0.12 0.28 -0.46 -0.55 8.60 7.99 1xyjA7 GLU 223 HA 0.31 0.05 0.30 -0.75 4.29 4.19 1xyjA7 GLU 223 HB2 0.09 0.13 0.01 -0.04 2.09 2.28 1xyjA7 GLU 223 HB3 0.09 -0.02 -0.05 -0.04 1.99 1.97 1xyjA7 GLU 223 HG2 0.14 0.01 0.04 -0.04 2.34 2.50 1xyjA7 GLU 223 HG3 0.07 0.05 0.06 -0.04 2.34 2.48 1xyjA7 ALA 224 H 0.13 0.22 -0.39 -0.55 8.40 7.81 1xyjA7 ALA 224 HA 0.09 0.04 0.51 -0.75 4.34 4.22 1xyjA7 ALA 224 HB3 0.14 0.03 0.11 -0.04 1.41 1.64 1xyjA7 TYR 225 H 0.35 0.53 -0.07 -0.55 8.29 8.54 1xyjA7 TYR 225 HA -0.01 -0.03 0.36 -0.75 4.56 4.12 1xyjA7 TYR 225 HB2 -0.11 0.07 0.10 -0.04 3.06 3.08 1xyjA7 TYR 225 HB3 -0.11 0.07 -0.07 -0.04 2.98 2.83 1xyjA7 TYR 225 HD2 -0.04 0.14 0.06 -0.04 7.15 7.27 1xyjA7 TYR 225 HE2 -0.01 0.03 0.03 -0.04 6.85 6.85 1xyjA7 TYR 226 H 0.19 0.47 -0.36 -0.55 8.29 8.04 1xyjA7 TYR 226 HA 0.07 -0.01 0.16 -0.75 4.56 4.03 1xyjA7 TYR 226 HB2 0.05 0.07 0.11 -0.04 3.06 3.25 1xyjA7 TYR 226 HB3 0.04 -0.05 -0.04 -0.04 2.98 2.89 1xyjA7 TYR 226 HD2 0.04 -0.02 -0.19 -0.04 7.15 6.93 1xyjA7 TYR 226 HE2 0.02 -0.04 -0.03 -0.04 6.85 6.76 1xyjA7 GLN 227 H 0.13 0.15 -0.46 -0.55 8.47 7.74 1xyjA7 GLN 227 HA 0.07 0.14 0.72 -0.75 4.36 4.54 1xyjA7 GLN 227 HB2 0.05 -0.05 0.09 -0.04 2.15 2.21 1xyjA7 GLN 227 HB3 0.04 -0.02 0.00 -0.04 2.02 2.00 1xyjA7 GLN 227 HG2 0.04 -0.06 -0.02 -0.04 2.40 2.31 1xyjA7 GLN 227 HG3 0.07 0.14 -0.02 -0.04 2.39 2.54 1xyjA7 GLN 227 HE21 0.08 0.03 -0.00 -0.04 6.97 7.04 1xyjA7 GLN 227 HE22 0.08 -0.01 -0.03 -0.04 7.69 7.69 1xyjA7 ARG 228 H 0.04 0.17 0.16 -0.55 8.46 8.27 1xyjA7 ARG 228 HA -0.01 0.03 0.39 -0.75 4.34 3.99 1xyjA7 ARG 228 HB2 -0.01 -0.07 0.16 -0.04 1.90 1.93 1xyjA7 ARG 228 HB3 -0.03 0.09 0.03 -0.04 1.80 1.85 1xyjA7 ARG 228 HG2 0.01 -0.03 0.02 -0.04 1.67 1.63 1xyjA7 ARG 228 HG3 0.02 0.00 0.13 -0.04 1.67 1.78 1xyjA7 ARG 228 HD2 0.00 -0.01 0.01 -0.04 3.22 3.17 1xyjA7 ARG 228 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 1xyjA7 ARG 229 H -0.07 0.44 -0.04 -0.55 8.46 8.23 1xyjA7 ARG 229 HA -0.50 -0.09 0.06 -0.75 4.34 3.05 1xyjA7 ARG 229 HB2 -0.34 0.11 0.06 -0.04 1.90 1.69 1xyjA7 ARG 229 HB3 -0.25 0.21 0.32 -0.04 1.80 2.04 1xyjA7 ARG 229 HG2 -1.57 -0.22 0.13 -0.04 1.67 -0.02 1xyjA7 ARG 229 HG3 -0.83 0.06 0.06 -0.04 1.67 0.92 1xyjA7 ARG 229 HD2 -0.25 0.06 -0.05 -0.04 3.22 2.94 1xyjA7 ARG 229 HD3 -0.30 -0.05 0.04 -0.04 3.22 2.87 1xyjA7 ALA 230 H -0.50 0.09 0.04 -0.55 8.40 7.48 1xyjA7 ALA 230 HA -0.09 -0.00 0.29 -0.75 4.34 3.78 1xyjA7 ALA 230 HB3 -0.09 0.03 -0.03 -0.04 1.41 1.29 1xyjA7 SER 231 H -0.04 0.23 -0.31 -0.55 8.46 7.79 1xyjA7 SER 231 HA -0.00 0.13 0.21 -0.75 4.49 4.07 1xyjA7 SER 231 HB2 -0.01 -0.01 -0.14 -0.04 3.95 3.75 1xyjA7 SER 231 HB3 0.00 -0.03 0.04 -0.04 3.93 3.90