============================================================================= 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 12.815 -3.601 -4.349 -99.200 -91.000 HIS 20 0.900 -5.536 13.189 7.105 -99.200 -91.000 PHE 21 1.000 -7.916 7.505 0.186 -99.200 -91.000 TYR 25 0.840 -17.047 11.078 -1.475 -99.200 -91.000 TYR 29 0.840 -15.958 2.714 -1.043 -99.200 -91.000 TYR 30 0.840 -7.906 4.782 4.589 -99.200 -91.000 TYR 35 0.840 -11.679 -4.371 8.762 -99.200 -91.000 TYR 37 0.840 -5.931 -1.190 2.984 -99.200 -91.000 TYR 42 0.840 7.838 -7.096 -0.026 -99.200 -91.000 TYR 43 0.840 13.331 -1.135 4.107 -99.200 -91.000 TYR 49 0.840 17.146 2.467 -5.278 -99.200 -91.000 PHE 55 1.000 11.909 4.135 -1.739 -99.200 -91.000 HIS 57 0.900 8.614 5.525 -9.103 -99.200 -91.000 HIS 67 0.900 -0.442 -6.991 0.089 -99.200 -91.000 PHE 78 1.000 -8.231 -6.350 -6.248 -99.200 -91.000 TYR 98 0.840 12.780 7.781 2.204 -99.200 -91.000 TYR 102 0.840 15.065 12.289 4.412 -99.200 -91.000 TYR 105 0.840 20.302 10.562 1.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyqA14 VAL 121 HA -0.01 -0.07 0.18 -0.75 4.13 3.48 1xyqA14 VAL 121 HB -0.05 0.03 0.01 -0.04 2.12 2.08 1xyqA14 VAL 121 HG13 -0.02 -0.00 0.03 -0.04 0.97 0.93 1xyqA14 VAL 121 HG23 -0.11 -0.02 -0.06 -0.04 0.95 0.73 1xyqA14 VAL 122 H -0.02 0.19 0.11 -0.55 8.24 7.97 1xyqA14 VAL 122 HA -0.04 0.04 0.58 -0.75 4.13 3.96 1xyqA14 VAL 122 HB 0.01 0.18 -0.29 -0.04 2.12 1.97 1xyqA14 VAL 122 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1xyqA14 VAL 122 HG23 0.01 -0.01 0.11 -0.04 0.95 1.02 1xyqA14 GLY 123 H -0.00 0.14 0.14 -0.55 8.43 8.16 1xyqA14 GLY 123 HA2 0.00 0.04 0.36 -0.51 4.01 3.90 1xyqA14 GLY 123 HA3 -0.01 0.12 0.42 -0.51 4.01 4.03 1xyqA14 GLY 124 H -0.00 -0.01 0.01 -0.55 8.43 7.88 1xyqA14 GLY 124 HA2 -0.01 0.05 0.20 -0.51 4.01 3.75 1xyqA14 GLY 124 HA3 -0.03 0.19 0.51 -0.51 4.01 4.17 1xyqA14 LEU 125 H -0.05 0.08 -0.06 -0.55 8.37 7.80 1xyqA14 LEU 125 HA -0.09 0.14 0.42 -0.75 4.35 4.07 1xyqA14 LEU 125 HB2 -0.06 -0.10 0.10 -0.04 1.64 1.54 1xyqA14 LEU 125 HB3 -0.41 0.00 -0.01 -0.04 1.64 1.17 1xyqA14 LEU 125 HG -0.52 0.05 -0.03 -0.04 1.64 1.10 1xyqA14 LEU 125 HD13 -0.26 0.01 -0.07 -0.04 0.93 0.56 1xyqA14 LEU 125 HD23 -0.18 0.02 -0.13 -0.04 0.89 0.57 1xyqA14 GLY 126 H 0.14 0.07 -0.16 -0.55 8.43 7.93 1xyqA14 GLY 126 HA2 0.08 0.10 0.12 -0.51 4.01 3.80 1xyqA14 GLY 126 HA3 0.14 0.09 0.65 -0.51 4.01 4.38 1xyqA14 GLY 127 H 0.04 0.18 0.07 -0.55 8.43 8.18 1xyqA14 GLY 127 HA2 -0.00 0.23 0.78 -0.51 4.01 4.50 1xyqA14 GLY 127 HA3 -0.04 0.00 0.33 -0.51 4.01 3.79 1xyqA14 TYR 128 H 0.24 -0.07 -0.10 -0.55 8.29 7.81 1xyqA14 TYR 128 HA -0.12 0.22 0.43 -0.75 4.56 4.34 1xyqA14 TYR 128 HB2 -0.09 -0.06 0.00 -0.04 3.06 2.87 1xyqA14 TYR 128 HB3 -0.03 0.10 -0.10 -0.04 2.98 2.92 1xyqA14 TYR 128 HD2 -0.03 -0.10 -0.21 -0.04 7.15 6.77 1xyqA14 TYR 128 HE2 -0.08 0.07 -0.19 -0.04 6.85 6.60 1xyqA14 MET 129 H -0.18 0.70 0.47 -0.55 8.47 8.91 1xyqA14 MET 129 HA 0.02 0.10 0.71 -0.75 4.52 4.60 1xyqA14 MET 129 HB2 -0.61 0.02 0.07 -0.04 2.15 1.59 1xyqA14 MET 129 HB3 -0.13 0.14 0.11 -0.04 2.03 2.11 1xyqA14 MET 129 HG2 -0.06 -0.01 0.03 -0.04 2.63 2.56 1xyqA14 MET 129 HG3 -0.12 0.03 -0.43 -0.04 2.56 2.00 1xyqA14 MET 129 HE3 -0.23 0.02 -0.02 -0.04 2.10 1.83 1xyqA14 LEU 130 H 0.07 0.22 0.20 -0.55 8.37 8.31 1xyqA14 LEU 130 HA 0.03 0.18 0.71 -0.75 4.35 4.52 1xyqA14 LEU 130 HB2 0.05 0.02 -0.01 -0.04 1.64 1.65 1xyqA14 LEU 130 HB3 0.03 0.06 0.02 -0.04 1.64 1.71 1xyqA14 LEU 130 HG -0.08 -0.07 -0.10 -0.04 1.64 1.35 1xyqA14 LEU 130 HD13 -0.70 0.03 -0.26 -0.04 0.93 -0.04 1xyqA14 LEU 130 HD23 -0.06 0.02 -0.09 -0.04 0.89 0.72 1xyqA14 GLY 131 H 0.07 0.09 0.08 -0.55 8.43 8.12 1xyqA14 GLY 131 HA2 0.24 0.15 0.45 -0.51 4.01 4.34 1xyqA14 GLY 131 HA3 0.08 -0.09 0.40 -0.51 4.01 3.90 1xyqA14 SER 132 H 0.02 -0.01 0.12 -0.55 8.46 8.04 1xyqA14 SER 132 HA 0.02 0.17 0.71 -0.75 4.49 4.64 1xyqA14 SER 132 HB2 0.03 0.03 -0.11 -0.04 3.95 3.85 1xyqA14 SER 132 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 1xyqA14 ALA 133 H 0.00 0.10 0.22 -0.55 8.40 8.18 1xyqA14 ALA 133 HA -0.00 0.14 0.22 -0.75 4.34 3.95 1xyqA14 ALA 133 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1xyqA14 MET 134 H 0.00 0.47 0.29 -0.55 8.47 8.68 1xyqA14 MET 134 HA 0.00 0.12 0.67 -0.75 4.52 4.56 1xyqA14 MET 134 HB2 0.00 -0.09 0.19 -0.04 2.15 2.21 1xyqA14 MET 134 HB3 -0.01 -0.01 -0.11 -0.04 2.03 1.87 1xyqA14 MET 134 HG2 -0.00 0.12 0.01 -0.04 2.63 2.71 1xyqA14 MET 134 HG3 0.00 0.26 0.00 -0.04 2.56 2.78 1xyqA14 MET 134 HE3 -0.03 0.02 -0.07 -0.04 2.10 1.99 1xyqA14 SER 135 H 0.01 0.11 0.14 -0.55 8.46 8.18 1xyqA14 SER 135 HA 0.02 0.16 0.77 -0.75 4.49 4.68 1xyqA14 SER 135 HB2 0.02 0.11 0.03 -0.04 3.95 4.07 1xyqA14 SER 135 HB3 0.02 0.01 0.08 -0.04 3.93 3.99 1xyqA14 ARG 136 H 0.03 0.07 0.11 -0.55 8.46 8.13 1xyqA14 ARG 136 HA 0.06 0.16 0.50 -0.75 4.34 4.31 1xyqA14 ARG 136 HB2 0.04 -0.09 0.12 -0.04 1.90 1.93 1xyqA14 ARG 136 HB3 0.06 0.06 -0.03 -0.04 1.80 1.85 1xyqA14 ARG 136 HG2 0.06 -0.06 -0.08 -0.04 1.67 1.55 1xyqA14 ARG 136 HG3 0.09 0.12 0.03 -0.04 1.67 1.87 1xyqA14 ARG 136 HD2 0.04 -0.09 0.03 -0.04 3.22 3.15 1xyqA14 ARG 136 HD3 0.04 -0.11 -0.06 -0.04 3.22 3.06 1xyqA14 PRO 137 HA 0.04 0.08 0.45 -0.51 4.44 4.49 1xyqA14 PRO 137 HB2 -0.00 -0.00 -0.08 -0.04 2.28 2.15 1xyqA14 PRO 137 HB3 0.01 0.03 0.01 -0.04 2.02 2.03 1xyqA14 PRO 137 HG2 0.06 -0.02 0.02 -0.04 2.03 2.05 1xyqA14 PRO 137 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 1xyqA14 PRO 137 HD2 0.10 0.09 0.21 -0.04 3.68 4.04 1xyqA14 PRO 137 HD3 0.03 0.24 0.22 -0.04 3.65 4.10 1xyqA14 LEU 138 H 0.02 0.16 0.09 -0.55 8.37 8.09 1xyqA14 LEU 138 HA 0.12 0.15 0.66 -0.75 4.35 4.53 1xyqA14 LEU 138 HB2 0.05 -0.01 0.14 -0.04 1.64 1.78 1xyqA14 LEU 138 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 1xyqA14 LEU 138 HG 0.08 -0.01 -0.02 -0.04 1.64 1.64 1xyqA14 LEU 138 HD13 0.10 -0.00 -0.04 -0.04 0.93 0.95 1xyqA14 LEU 138 HD23 0.07 0.04 -0.20 -0.04 0.89 0.75 1xyqA14 ILE 139 H 0.09 0.30 0.04 -0.55 8.25 8.13 1xyqA14 ILE 139 HA -0.49 0.16 0.82 -0.75 4.18 3.91 1xyqA14 ILE 139 HB -0.60 -0.01 0.02 -0.04 1.89 1.25 1xyqA14 ILE 139 HG12 -0.28 0.11 -0.17 -0.04 1.49 1.12 1xyqA14 ILE 139 HG13 -0.16 -0.04 -0.70 -0.04 1.21 0.27 1xyqA14 ILE 139 HG23 -0.55 -0.02 -0.24 -0.04 0.93 0.08 1xyqA14 ILE 139 HD13 -0.11 0.01 -0.33 -0.04 0.88 0.41 1xyqA14 HIS 140 H -1.31 0.29 -0.03 -0.55 8.41 6.82 1xyqA14 HIS 140 HA 0.10 0.02 0.64 -0.75 4.63 4.63 1xyqA14 HIS 140 HB2 0.02 0.02 -0.00 -0.04 3.26 3.25 1xyqA14 HIS 140 HB3 0.04 0.02 0.06 -0.04 3.20 3.28 1xyqA14 HIS 140 HD2 -0.02 0.00 0.08 -0.04 6.97 6.99 1xyqA14 HIS 140 HE1 0.03 0.02 -0.04 -0.04 7.75 7.72 1xyqA14 PHE 141 H 0.28 0.18 -0.03 -0.55 8.34 8.22 1xyqA14 PHE 141 HA -0.13 0.15 0.42 -0.75 4.62 4.31 1xyqA14 PHE 141 HB2 -0.12 -0.16 0.04 -0.04 3.15 2.87 1xyqA14 PHE 141 HB3 -0.11 -0.02 -0.07 -0.04 3.06 2.82 1xyqA14 PHE 141 HD2 -0.23 0.06 -0.09 -0.04 7.28 6.98 1xyqA14 PHE 141 HE2 -0.77 0.04 -0.09 -0.04 7.38 6.52 1xyqA14 PHE 141 HZ -0.16 0.13 0.07 -0.04 7.32 7.32 1xyqA14 GLY 142 H 0.10 0.04 -0.22 -0.55 8.43 7.80 1xyqA14 GLY 142 HA2 0.03 0.11 0.34 -0.51 4.01 3.98 1xyqA14 GLY 142 HA3 0.02 0.14 0.37 -0.51 4.01 4.03 1xyqA14 SER 143 H -0.07 0.11 0.05 -0.55 8.46 8.00 1xyqA14 SER 143 HA -0.12 0.28 0.72 -0.75 4.49 4.61 1xyqA14 SER 143 HB2 -0.78 -0.20 0.11 -0.04 3.95 3.04 1xyqA14 SER 143 HB3 -0.81 0.05 0.11 -0.04 3.93 3.24 1xyqA14 ASP 144 H -0.07 0.28 0.20 -0.55 8.40 8.27 1xyqA14 ASP 144 HA 0.02 0.13 0.16 -0.75 4.63 4.18 1xyqA14 ASP 144 HB2 0.07 0.03 0.17 -0.04 2.71 2.94 1xyqA14 ASP 144 HB3 0.16 0.04 0.02 -0.04 2.70 2.88 1xyqA14 TYR 145 H -0.49 -0.09 -0.38 -0.55 8.29 6.79 1xyqA14 TYR 145 HA 0.03 0.25 0.83 -0.75 4.56 4.92 1xyqA14 TYR 145 HB2 -0.01 0.06 0.03 -0.04 3.06 3.09 1xyqA14 TYR 145 HB3 0.00 0.10 -0.00 -0.04 2.98 3.04 1xyqA14 TYR 145 HD2 -0.06 0.02 -0.09 -0.04 7.15 6.98 1xyqA14 TYR 145 HE2 -0.05 0.05 0.01 -0.04 6.85 6.82 1xyqA14 GLU 146 H -0.77 -0.01 -0.06 -0.55 8.60 7.20 1xyqA14 GLU 146 HA -0.23 0.13 0.51 -0.75 4.29 3.94 1xyqA14 GLU 146 HB2 -0.31 -0.06 0.22 -0.04 2.09 1.90 1xyqA14 GLU 146 HB3 -0.50 0.10 0.05 -0.04 1.99 1.60 1xyqA14 GLU 146 HG2 -0.63 -0.06 0.06 -0.04 2.34 1.67 1xyqA14 GLU 146 HG3 -0.24 0.00 0.05 -0.04 2.34 2.11 1xyqA14 ASP 147 H -0.16 0.46 -0.00 -0.55 8.40 8.15 1xyqA14 ASP 147 HA 0.07 0.14 0.44 -0.75 4.63 4.52 1xyqA14 ASP 147 HB2 0.07 -0.18 0.13 -0.04 2.71 2.69 1xyqA14 ASP 147 HB3 0.02 0.02 -0.03 -0.04 2.70 2.67 1xyqA14 ARG 148 H 0.04 0.08 -0.85 -0.55 8.46 7.18 1xyqA14 ARG 148 HA 0.08 0.15 0.92 -0.75 4.34 4.74 1xyqA14 ARG 148 HB2 0.08 0.04 -0.01 -0.04 1.90 1.97 1xyqA14 ARG 148 HB3 0.10 0.05 0.13 -0.04 1.80 2.05 1xyqA14 ARG 148 HG2 0.07 0.01 -0.09 -0.04 1.67 1.62 1xyqA14 ARG 148 HG3 0.03 -0.06 0.11 -0.04 1.67 1.71 1xyqA14 ARG 148 HD2 0.07 0.01 0.03 -0.04 3.22 3.29 1xyqA14 ARG 148 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 1xyqA14 TYR 149 H 0.14 0.53 0.17 -0.55 8.29 8.58 1xyqA14 TYR 149 HA -0.01 0.05 0.29 -0.75 4.56 4.13 1xyqA14 TYR 149 HB2 -0.01 0.08 0.16 -0.04 3.06 3.24 1xyqA14 TYR 149 HB3 -0.11 0.01 0.07 -0.04 2.98 2.91 1xyqA14 TYR 149 HD2 0.01 -0.00 -0.02 -0.04 7.15 7.10 1xyqA14 TYR 149 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 1xyqA14 TYR 150 H 0.14 0.26 -0.31 -0.55 8.29 7.84 1xyqA14 TYR 150 HA -0.06 0.14 0.68 -0.75 4.56 4.57 1xyqA14 TYR 150 HB2 0.18 0.08 0.08 -0.04 3.06 3.37 1xyqA14 TYR 150 HB3 -0.25 0.00 0.05 -0.04 2.98 2.74 1xyqA14 TYR 150 HD2 0.16 0.05 -0.06 -0.04 7.15 7.25 1xyqA14 TYR 150 HE2 0.11 0.07 0.03 -0.04 6.85 7.01 1xyqA14 ARG 151 H -0.09 0.21 -0.25 -0.55 8.46 7.77 1xyqA14 ARG 151 HA -0.74 0.11 0.40 -0.75 4.34 3.36 1xyqA14 ARG 151 HB2 -0.17 -0.00 0.15 -0.04 1.90 1.84 1xyqA14 ARG 151 HB3 -0.07 0.19 0.25 -0.04 1.80 2.13 1xyqA14 ARG 151 HG2 -0.03 0.07 0.25 -0.04 1.67 1.92 1xyqA14 ARG 151 HG3 -0.05 -0.01 -0.10 -0.04 1.67 1.46 1xyqA14 ARG 151 HD2 0.06 0.09 0.08 -0.04 3.22 3.41 1xyqA14 ARG 151 HD3 0.03 -0.04 0.05 -0.04 3.22 3.22 1xyqA14 GLU 152 H -0.15 0.46 -0.00 -0.55 8.60 8.36 1xyqA14 GLU 152 HA -0.01 0.07 0.34 -0.75 4.29 3.94 1xyqA14 GLU 152 HB2 -0.13 0.07 0.05 -0.04 2.09 2.04 1xyqA14 GLU 152 HB3 -0.06 0.01 0.12 -0.04 1.99 2.01 1xyqA14 GLU 152 HG2 -0.03 -0.01 0.06 -0.04 2.34 2.32 1xyqA14 GLU 152 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 1xyqA14 ASN 153 H -0.40 0.20 -0.92 -0.55 8.53 6.86 1xyqA14 ASN 153 HA -1.20 0.13 0.63 -0.75 4.76 3.57 1xyqA14 ASN 153 HB2 -0.56 -0.03 0.14 -0.04 2.88 2.39 1xyqA14 ASN 153 HB3 -0.41 0.03 -0.05 -0.04 2.79 2.32 1xyqA14 ASN 153 HD21 -0.35 -0.07 -0.20 -0.04 7.03 6.37 1xyqA14 ASN 153 HD22 -0.28 0.51 0.20 -0.04 7.74 8.13 1xyqA14 MET 154 H -0.47 0.45 0.02 -0.55 8.47 7.93 1xyqA14 MET 154 HA -0.67 0.08 0.20 -0.75 4.52 3.38 1xyqA14 MET 154 HB2 -0.32 0.15 0.31 -0.04 2.15 2.25 1xyqA14 MET 154 HB3 -0.10 -0.01 0.04 -0.04 2.03 1.91 1xyqA14 MET 154 HG2 0.03 0.01 0.07 -0.04 2.63 2.70 1xyqA14 MET 154 HG3 -1.02 -0.07 -0.05 -0.04 2.56 1.38 1xyqA14 MET 154 HE3 -0.03 0.00 -0.06 -0.04 2.10 1.97 1xyqA14 TYR 155 H -0.24 0.09 -0.26 -0.55 8.29 7.33 1xyqA14 TYR 155 HA -0.08 0.08 0.45 -0.75 4.56 4.25 1xyqA14 TYR 155 HB2 -0.08 0.03 -0.00 -0.04 3.06 2.96 1xyqA14 TYR 155 HB3 -0.08 -0.03 0.07 -0.04 2.98 2.90 1xyqA14 TYR 155 HD2 -0.11 0.01 -0.11 -0.04 7.15 6.90 1xyqA14 TYR 155 HE2 -0.10 -0.01 -0.07 -0.04 6.85 6.63 1xyqA14 ARG 156 H -0.62 0.49 -0.33 -0.55 8.46 7.44 1xyqA14 ARG 156 HA -0.07 0.03 0.45 -0.75 4.34 4.00 1xyqA14 ARG 156 HB2 -0.54 0.09 0.09 -0.04 1.90 1.50 1xyqA14 ARG 156 HB3 -0.19 -0.06 0.09 -0.04 1.80 1.60 1xyqA14 ARG 156 HG2 -0.75 -0.04 0.06 -0.04 1.67 0.90 1xyqA14 ARG 156 HG3 -0.36 -0.05 0.07 -0.04 1.67 1.29 1xyqA14 ARG 156 HD2 0.02 0.04 -0.04 -0.04 3.22 3.20 1xyqA14 ARG 156 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.18 1xyqA14 TYR 157 H -0.30 0.27 -0.26 -0.55 8.29 7.45 1xyqA14 TYR 157 HA -0.18 0.01 0.42 -0.75 4.56 4.06 1xyqA14 TYR 157 HB2 -0.07 0.13 0.10 -0.04 3.06 3.19 1xyqA14 TYR 157 HB3 -0.11 -0.06 0.10 -0.04 2.98 2.87 1xyqA14 TYR 157 HD2 -0.11 0.03 0.04 -0.04 7.15 7.07 1xyqA14 TYR 157 HE2 0.01 -0.04 -0.04 -0.04 6.85 6.73 1xyqA14 PRO 158 HA 0.04 0.13 0.41 -0.51 4.44 4.52 1xyqA14 PRO 158 HB2 0.05 -0.20 0.20 -0.04 2.28 2.28 1xyqA14 PRO 158 HB3 0.13 0.05 0.14 -0.04 2.02 2.30 1xyqA14 PRO 158 HG2 -0.02 0.04 -0.06 -0.04 2.03 1.94 1xyqA14 PRO 158 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 1xyqA14 PRO 158 HD2 -0.14 0.03 0.17 -0.04 3.68 3.69 1xyqA14 PRO 158 HD3 -0.35 0.15 0.20 -0.04 3.65 3.60 1xyqA14 ASN 159 H 0.02 0.04 0.19 -0.55 8.53 8.24 1xyqA14 ASN 159 HA 0.02 0.23 0.69 -0.75 4.76 4.94 1xyqA14 ASN 159 HB2 0.01 -0.01 0.24 -0.04 2.88 3.08 1xyqA14 ASN 159 HB3 0.02 0.11 -0.01 -0.04 2.79 2.87 1xyqA14 ASN 159 HD21 0.01 0.04 0.02 -0.04 7.03 7.07 1xyqA14 ASN 159 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1xyqA14 GLN 160 H -0.00 0.13 0.13 -0.55 8.47 8.17 1xyqA14 GLN 160 HA -0.02 0.13 0.77 -0.75 4.36 4.49 1xyqA14 GLN 160 HB2 -0.07 0.05 -0.08 -0.04 2.15 2.01 1xyqA14 GLN 160 HB3 -0.07 -0.11 0.01 -0.04 2.02 1.81 1xyqA14 GLN 160 HG2 -0.01 -0.13 -0.39 -0.04 2.40 1.83 1xyqA14 GLN 160 HG3 -0.01 -0.05 -0.36 -0.04 2.39 1.94 1xyqA14 GLN 160 HE21 -0.01 -0.06 -0.09 -0.04 6.97 6.77 1xyqA14 GLN 160 HE22 -0.00 0.04 -0.11 -0.04 7.69 7.57 1xyqA14 VAL 161 H -0.05 0.17 0.17 -0.55 8.24 7.98 1xyqA14 VAL 161 HA -0.15 0.13 0.60 -0.75 4.13 3.95 1xyqA14 VAL 161 HB 0.03 0.06 0.04 -0.04 2.12 2.21 1xyqA14 VAL 161 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.71 1xyqA14 VAL 161 HG23 0.01 -0.01 -0.36 -0.04 0.95 0.54 1xyqA14 TYR 162 H 0.10 0.13 0.15 -0.55 8.29 8.12 1xyqA14 TYR 162 HA 0.19 0.35 0.82 -0.75 4.56 5.17 1xyqA14 TYR 162 HB2 0.10 -0.03 -0.01 -0.04 3.06 3.08 1xyqA14 TYR 162 HB3 0.21 -0.02 -0.05 -0.04 2.98 3.09 1xyqA14 TYR 162 HD2 0.02 -0.00 -0.20 -0.04 7.15 6.93 1xyqA14 TYR 162 HE2 -0.04 0.04 -0.03 -0.04 6.85 6.78 1xyqA14 TYR 163 H 0.21 0.60 0.40 -0.55 8.29 8.95 1xyqA14 TYR 163 HA 0.12 0.03 0.69 -0.75 4.56 4.65 1xyqA14 TYR 163 HB2 0.25 0.04 0.04 -0.04 3.06 3.35 1xyqA14 TYR 163 HB3 0.18 0.03 -0.30 -0.04 2.98 2.84 1xyqA14 TYR 163 HD2 0.05 0.11 -0.18 -0.04 7.15 7.10 1xyqA14 TYR 163 HE2 0.02 -0.02 -0.31 -0.04 6.85 6.50 1xyqA14 ARG 164 H 0.01 0.17 0.16 -0.55 8.46 8.25 1xyqA14 ARG 164 HA -0.37 0.40 0.77 -0.75 4.34 4.38 1xyqA14 ARG 164 HB2 -0.64 0.07 -0.05 -0.04 1.90 1.23 1xyqA14 ARG 164 HB3 -0.58 -0.13 -0.21 -0.04 1.80 0.85 1xyqA14 ARG 164 HG2 -1.47 -0.04 -0.12 -0.04 1.67 0.00 1xyqA14 ARG 164 HG3 -1.91 -0.07 -0.23 -0.04 1.67 -0.58 1xyqA14 ARG 164 HD2 -0.33 -0.03 -0.00 -0.04 3.22 2.82 1xyqA14 ARG 164 HD3 -0.70 0.13 -0.04 -0.04 3.22 2.57 1xyqA14 PRO 165 HA 0.02 0.15 0.34 -0.51 4.44 4.44 1xyqA14 PRO 165 HB2 0.04 -0.12 0.18 -0.04 2.28 2.34 1xyqA14 PRO 165 HB3 0.01 0.13 0.13 -0.04 2.02 2.25 1xyqA14 PRO 165 HG2 0.10 -0.09 0.04 -0.04 2.03 2.04 1xyqA14 PRO 165 HG3 0.01 0.10 0.09 -0.04 2.03 2.20 1xyqA14 PRO 165 HD2 -0.14 -0.00 0.17 -0.04 3.68 3.67 1xyqA14 PRO 165 HD3 -0.11 0.32 0.22 -0.04 3.65 4.03 1xyqA14 VAL 166 H 0.01 0.18 0.12 -0.55 8.24 8.00 1xyqA14 VAL 166 HA -0.02 0.24 0.59 -0.75 4.13 4.18 1xyqA14 VAL 166 HB -0.25 0.04 -0.02 -0.04 2.12 1.85 1xyqA14 VAL 166 HG13 -0.46 0.01 -0.06 -0.04 0.97 0.43 1xyqA14 VAL 166 HG23 -0.10 0.02 -0.06 -0.04 0.95 0.76 1xyqA14 ASP 167 H 0.15 0.06 -0.27 -0.55 8.40 7.79 1xyqA14 ASP 167 HA 0.00 0.09 0.10 -0.75 4.63 4.06 1xyqA14 ASP 167 HB2 0.08 -0.06 0.06 -0.04 2.71 2.75 1xyqA14 ASP 167 HB3 -0.02 0.08 -0.04 -0.04 2.70 2.67 1xyqA14 GLN 168 H -0.62 0.10 -0.13 -0.55 8.47 7.28 1xyqA14 GLN 168 HA -0.29 0.20 0.78 -0.75 4.36 4.30 1xyqA14 GLN 168 HB2 -0.39 -0.02 -0.01 -0.04 2.15 1.69 1xyqA14 GLN 168 HB3 -1.34 0.01 0.03 -0.04 2.02 0.68 1xyqA14 GLN 168 HG2 -0.31 0.01 0.13 -0.04 2.40 2.19 1xyqA14 GLN 168 HG3 -0.22 0.02 0.15 -0.04 2.39 2.30 1xyqA14 GLN 168 HE21 -0.07 -0.00 0.04 -0.04 6.97 6.90 1xyqA14 GLN 168 HE22 -0.05 0.00 0.02 -0.04 7.69 7.63 1xyqA14 TYR 169 H -0.15 0.50 -0.61 -0.55 8.29 7.48 1xyqA14 TYR 169 HA 0.03 0.24 0.48 -0.75 4.56 4.56 1xyqA14 TYR 169 HB2 -0.16 0.03 -0.04 -0.04 3.06 2.85 1xyqA14 TYR 169 HB3 -0.05 -0.03 0.02 -0.04 2.98 2.88 1xyqA14 TYR 169 HD2 0.03 0.03 -0.33 -0.04 7.15 6.84 1xyqA14 TYR 169 HE2 0.00 0.00 -0.09 -0.04 6.85 6.72 1xyqA14 SER 170 H -0.03 0.21 -0.20 -0.55 8.46 7.90 1xyqA14 SER 170 HA -0.07 0.12 0.11 -0.75 4.49 3.89 1xyqA14 SER 170 HB2 0.03 -0.04 0.04 -0.04 3.95 3.94 1xyqA14 SER 170 HB3 0.09 0.01 0.04 -0.04 3.93 4.02 1xyqA14 ASN 171 H 0.04 0.17 -0.20 -0.55 8.53 7.99 1xyqA14 ASN 171 HA 0.04 0.22 0.87 -0.75 4.76 5.14 1xyqA14 ASN 171 HB2 0.04 -0.05 -0.08 -0.04 2.88 2.74 1xyqA14 ASN 171 HB3 0.02 -0.15 0.01 -0.04 2.79 2.62 1xyqA14 ASN 171 HD21 0.02 -0.04 -0.05 -0.04 7.03 6.93 1xyqA14 ASN 171 HD22 0.03 0.06 -0.03 -0.04 7.74 7.76 1xyqA14 GLN 172 H -0.07 0.27 0.11 -0.55 8.47 8.22 1xyqA14 GLN 172 HA -0.04 0.18 0.29 -0.75 4.36 4.03 1xyqA14 GLN 172 HB2 -0.37 0.02 0.09 -0.04 2.15 1.85 1xyqA14 GLN 172 HB3 -0.49 0.12 0.12 -0.04 2.02 1.73 1xyqA14 GLN 172 HG2 -0.07 -0.12 -0.01 -0.04 2.40 2.17 1xyqA14 GLN 172 HG3 -0.09 -0.02 -0.15 -0.04 2.39 2.10 1xyqA14 GLN 172 HE21 -0.11 -0.03 -0.01 -0.04 6.97 6.78 1xyqA14 GLN 172 HE22 -0.02 0.06 -0.00 -0.04 7.69 7.68 1xyqA14 ASN 173 H -0.00 0.14 -0.19 -0.55 8.53 7.93 1xyqA14 ASN 173 HA 0.02 0.06 0.39 -0.75 4.76 4.48 1xyqA14 ASN 173 HB2 0.00 -0.01 0.07 -0.04 2.88 2.90 1xyqA14 ASN 173 HB3 0.00 0.08 -0.09 -0.04 2.79 2.74 1xyqA14 ASN 173 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 1xyqA14 ASN 173 HD22 -0.02 0.03 0.02 -0.04 7.74 7.74 1xyqA14 SER 174 H 0.11 0.35 -0.77 -0.55 8.46 7.61 1xyqA14 SER 174 HA 0.15 0.10 0.61 -0.75 4.49 4.60 1xyqA14 SER 174 HB2 0.09 0.02 0.05 -0.04 3.95 4.07 1xyqA14 SER 174 HB3 0.12 0.04 0.17 -0.04 3.93 4.22 1xyqA14 PHE 175 H 0.25 0.31 -0.03 -0.55 8.34 8.32 1xyqA14 PHE 175 HA -0.01 0.08 0.26 -0.75 4.62 4.19 1xyqA14 PHE 175 HB2 0.08 0.08 0.19 -0.04 3.15 3.45 1xyqA14 PHE 175 HB3 -0.03 0.08 -0.08 -0.04 3.06 3.00 1xyqA14 PHE 175 HD2 -0.36 -0.04 0.02 -0.04 7.28 6.86 1xyqA14 PHE 175 HE2 -0.24 -0.08 0.00 -0.04 7.38 7.02 1xyqA14 PHE 175 HZ 0.03 0.06 0.01 -0.04 7.32 7.38 1xyqA14 VAL 176 H 0.06 0.74 0.34 -0.55 8.24 8.83 1xyqA14 VAL 176 HA -0.56 0.11 0.34 -0.75 4.13 3.28 1xyqA14 VAL 176 HB -0.02 0.07 0.13 -0.04 2.12 2.26 1xyqA14 VAL 176 HG13 -0.08 0.01 -0.07 -0.04 0.97 0.78 1xyqA14 VAL 176 HG23 -0.01 0.01 0.03 -0.04 0.95 0.93 1xyqA14 HIS 177 H 0.12 0.15 -0.15 -0.55 8.41 7.99 1xyqA14 HIS 177 HA -0.09 0.07 0.36 -0.75 4.63 4.22 1xyqA14 HIS 177 HB2 -0.04 0.05 0.02 -0.04 3.26 3.24 1xyqA14 HIS 177 HB3 -0.05 0.06 0.07 -0.04 3.20 3.23 1xyqA14 HIS 177 HD2 -0.02 0.02 -0.15 -0.04 6.97 6.78 1xyqA14 HIS 177 HE1 0.05 0.12 -0.29 -0.04 7.75 7.58 1xyqA14 ASP 178 H -1.24 0.09 -0.34 -0.55 8.40 6.36 1xyqA14 ASP 178 HA -0.26 0.06 0.47 -0.75 4.63 4.14 1xyqA14 ASP 178 HB2 -0.42 0.12 0.04 -0.04 2.71 2.41 1xyqA14 ASP 178 HB3 -0.13 0.02 -0.09 -0.04 2.70 2.46 1xyqA14 CYS 179 H -0.52 0.40 -0.23 -0.55 8.50 7.60 1xyqA14 CYS 179 HA -0.17 0.04 0.34 -0.75 4.58 4.04 1xyqA14 CYS 179 HB2 -1.20 0.07 0.07 -0.04 2.97 1.86 1xyqA14 CYS 179 HB3 -0.44 0.07 0.21 -0.04 2.97 2.76 1xyqA14 VAL 180 H -0.19 0.64 -0.08 -0.55 8.24 8.06 1xyqA14 VAL 180 HA -0.06 0.06 0.45 -0.75 4.13 3.83 1xyqA14 VAL 180 HB -0.07 -0.07 0.00 -0.04 2.12 1.94 1xyqA14 VAL 180 HG13 -0.10 0.04 -0.17 -0.04 0.97 0.70 1xyqA14 VAL 180 HG23 -0.07 0.03 0.10 -0.04 0.95 0.96 1xyqA14 ASN 181 H -0.09 0.40 -0.07 -0.55 8.53 8.23 1xyqA14 ASN 181 HA -0.04 -0.05 0.35 -0.75 4.76 4.27 1xyqA14 ASN 181 HB2 -0.05 0.05 0.15 -0.04 2.88 2.98 1xyqA14 ASN 181 HB3 -0.09 0.10 0.19 -0.04 2.79 2.95 1xyqA14 ASN 181 HD21 -0.06 0.01 -0.03 -0.04 7.03 6.92 1xyqA14 ASN 181 HD22 -0.04 -0.01 -0.05 -0.04 7.74 7.60 1xyqA14 ILE 182 H -0.09 0.71 -0.18 -0.55 8.25 8.13 1xyqA14 ILE 182 HA -0.16 -0.02 0.36 -0.75 4.18 3.61 1xyqA14 ILE 182 HB -0.07 0.16 0.09 -0.04 1.89 2.03 1xyqA14 ILE 182 HG12 -0.15 0.12 0.05 -0.04 1.49 1.47 1xyqA14 ILE 182 HG13 -0.43 -0.07 -0.05 -0.04 1.21 0.62 1xyqA14 ILE 182 HG23 -0.48 -0.03 -0.12 -0.04 0.93 0.26 1xyqA14 ILE 182 HD13 -0.26 -0.02 -0.03 -0.04 0.88 0.53 1xyqA14 THR 183 H 0.02 0.42 -0.31 -0.55 8.28 7.86 1xyqA14 THR 183 HA 0.29 0.07 0.64 -0.75 4.39 4.63 1xyqA14 THR 183 HB 0.07 0.04 0.27 -0.04 4.32 4.65 1xyqA14 THR 183 HG23 0.15 -0.01 0.02 -0.04 1.22 1.33 1xyqA14 VAL 184 H 0.04 0.71 0.17 -0.55 8.24 8.61 1xyqA14 VAL 184 HA 0.16 0.03 0.36 -0.75 4.13 3.93 1xyqA14 VAL 184 HB -0.01 0.13 0.02 -0.04 2.12 2.21 1xyqA14 VAL 184 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.77 1xyqA14 VAL 184 HG23 -0.05 -0.01 -0.02 -0.04 0.95 0.83 1xyqA14 LYS 185 H -0.01 0.69 -0.25 -0.55 8.42 8.29 1xyqA14 LYS 185 HA -0.01 -0.07 0.37 -0.75 4.32 3.86 1xyqA14 LYS 185 HB2 -0.05 0.07 0.10 -0.04 1.87 1.94 1xyqA14 LYS 185 HB3 -0.08 0.19 0.09 -0.04 1.79 1.95 1xyqA14 LYS 185 HG2 -0.06 -0.02 -0.14 -0.04 1.46 1.19 1xyqA14 LYS 185 HG3 -0.03 -0.09 0.06 -0.04 1.46 1.36 1xyqA14 LYS 185 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.53 1xyqA14 LYS 185 HD3 -0.07 -0.02 -0.03 -0.04 1.68 1.52 1xyqA14 LYS 185 HE2 -0.15 0.08 0.02 -0.04 2.99 2.90 1xyqA14 LYS 185 HE3 -0.14 0.01 -0.02 -0.04 2.99 2.80 1xyqA14 GLN 186 H -0.05 0.56 -0.24 -0.55 8.47 8.18 1xyqA14 GLN 186 HA -0.08 -0.05 0.40 -0.75 4.36 3.88 1xyqA14 GLN 186 HB2 -0.23 0.14 0.12 -0.04 2.15 2.14 1xyqA14 GLN 186 HB3 -0.14 -0.03 0.12 -0.04 2.02 1.92 1xyqA14 GLN 186 HG2 -0.09 0.27 0.22 -0.04 2.40 2.75 1xyqA14 GLN 186 HG3 -0.04 -0.01 0.08 -0.04 2.39 2.38 1xyqA14 GLN 186 HE21 -0.08 0.02 0.04 -0.04 6.97 6.91 1xyqA14 GLN 186 HE22 -0.11 -0.03 -0.01 -0.04 7.69 7.50 1xyqA14 HIS 187 H -0.05 0.37 -0.34 -0.55 8.41 7.84 1xyqA14 HIS 187 HA 0.02 0.12 0.72 -0.75 4.63 4.73 1xyqA14 HIS 187 HB2 -0.04 0.03 0.07 -0.04 3.26 3.28 1xyqA14 HIS 187 HB3 -0.03 -0.02 0.16 -0.04 3.20 3.26 1xyqA14 HIS 187 HD2 0.00 -0.04 -0.27 -0.04 6.97 6.62 1xyqA14 HIS 187 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 1xyqA14 THR 188 H 0.04 0.34 -0.18 -0.55 8.28 7.92 1xyqA14 THR 188 HA 0.14 0.19 0.91 -0.75 4.39 4.88 1xyqA14 THR 188 HB 0.03 0.18 -0.11 -0.04 4.32 4.38 1xyqA14 THR 188 HG23 0.06 -0.03 -0.01 -0.04 1.22 1.20 1xyqA14 VAL 189 H 0.03 0.81 0.36 -0.55 8.24 8.89 1xyqA14 VAL 189 HA 0.04 0.01 0.29 -0.75 4.13 3.71 1xyqA14 VAL 189 HB -0.01 0.22 0.20 -0.04 2.12 2.49 1xyqA14 VAL 189 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 1xyqA14 VAL 189 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 1xyqA14 THR 190 H 0.02 0.23 -0.05 -0.55 8.28 7.92 1xyqA14 THR 190 HA 0.02 0.05 0.33 -0.75 4.39 4.03 1xyqA14 THR 190 HB 0.02 0.20 0.10 -0.04 4.32 4.60 1xyqA14 THR 190 HG23 0.02 -0.00 0.03 -0.04 1.22 1.23 1xyqA14 THR 191 H 0.10 0.19 -0.83 -0.55 8.28 7.19 1xyqA14 THR 191 HA 0.08 0.10 0.76 -0.75 4.39 4.57 1xyqA14 THR 191 HB 0.25 0.05 0.08 -0.04 4.32 4.66 1xyqA14 THR 191 HG23 0.15 -0.01 -0.05 -0.04 1.22 1.27 1xyqA14 THR 192 H 0.10 0.63 0.23 -0.55 8.28 8.69 1xyqA14 THR 192 HA 0.02 -0.03 -0.15 -0.75 4.39 3.47 1xyqA14 THR 192 HB 0.07 -0.03 0.07 -0.04 4.32 4.38 1xyqA14 THR 192 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.08 1xyqA14 THR 193 H 0.03 0.66 -0.03 -0.55 8.28 8.39 1xyqA14 THR 193 HA 0.01 0.03 0.43 -0.75 4.39 4.10 1xyqA14 THR 193 HB 0.01 -0.01 0.06 -0.04 4.32 4.34 1xyqA14 THR 193 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.04 1xyqA14 LYS 194 H 0.02 0.12 -0.69 -0.55 8.42 7.32 1xyqA14 LYS 194 HA 0.01 0.08 0.65 -0.75 4.32 4.30 1xyqA14 LYS 194 HB2 0.02 0.10 0.19 -0.04 1.87 2.13 1xyqA14 LYS 194 HB3 0.01 -0.06 0.07 -0.04 1.79 1.77 1xyqA14 LYS 194 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 1xyqA14 LYS 194 HG3 0.02 0.13 0.03 -0.04 1.46 1.61 1xyqA14 LYS 194 HD2 0.03 0.09 0.09 -0.04 1.69 1.86 1xyqA14 LYS 194 HD3 0.03 -0.05 0.09 -0.04 1.68 1.72 1xyqA14 LYS 194 HE2 0.02 -0.03 0.03 -0.04 2.99 2.96 1xyqA14 LYS 194 HE3 0.01 -0.02 0.03 -0.04 2.99 2.98 1xyqA14 GLY 195 H -0.00 0.39 0.02 -0.55 8.43 8.30 1xyqA14 GLY 195 HA2 -0.02 0.06 0.25 -0.51 4.01 3.78 1xyqA14 GLY 195 HA3 -0.03 0.10 0.62 -0.51 4.01 4.19 1xyqA14 GLU 196 H -0.03 0.38 0.06 -0.55 8.60 8.47 1xyqA14 GLU 196 HA -0.24 0.06 0.60 -0.75 4.29 3.95 1xyqA14 GLU 196 HB2 0.01 0.04 0.16 -0.04 2.09 2.26 1xyqA14 GLU 196 HB3 -0.12 0.01 0.09 -0.04 1.99 1.93 1xyqA14 GLU 196 HG2 -0.12 0.01 0.04 -0.04 2.34 2.23 1xyqA14 GLU 196 HG3 -0.05 -0.02 -0.00 -0.04 2.34 2.23 1xyqA14 ASN 197 H -0.21 0.42 0.26 -0.55 8.53 8.45 1xyqA14 ASN 197 HA -0.03 0.11 0.72 -0.75 4.76 4.81 1xyqA14 ASN 197 HB2 -0.10 0.01 0.04 -0.04 2.88 2.79 1xyqA14 ASN 197 HB3 -0.03 -0.06 0.09 -0.04 2.79 2.75 1xyqA14 ASN 197 HD21 -0.07 0.26 -0.21 -0.04 7.03 6.97 1xyqA14 ASN 197 HD22 -0.02 0.06 -0.04 -0.04 7.74 7.70 1xyqA14 PHE 198 H 0.09 0.24 0.15 -0.55 8.34 8.27 1xyqA14 PHE 198 HA 0.03 0.12 0.81 -0.75 4.62 4.82 1xyqA14 PHE 198 HB2 0.03 0.01 -0.02 -0.04 3.15 3.13 1xyqA14 PHE 198 HB3 0.04 -0.11 -0.02 -0.04 3.06 2.93 1xyqA14 PHE 198 HD2 0.04 -0.11 -0.10 -0.04 7.28 7.07 1xyqA14 PHE 198 HE2 0.04 0.03 -0.02 -0.04 7.38 7.38 1xyqA14 PHE 198 HZ 0.03 -0.00 -0.02 -0.04 7.32 7.29 1xyqA14 THR 199 H 0.20 0.09 0.14 -0.55 8.28 8.15 1xyqA14 THR 199 HA 0.07 0.21 0.47 -0.75 4.39 4.39 1xyqA14 THR 199 HB 0.07 -0.12 0.21 -0.04 4.32 4.44 1xyqA14 THR 199 HG23 0.05 0.06 0.04 -0.04 1.22 1.32 1xyqA14 GLU 200 H 0.06 0.16 0.18 -0.55 8.60 8.45 1xyqA14 GLU 200 HA 0.06 0.19 0.73 -0.75 4.29 4.52 1xyqA14 GLU 200 HB2 0.04 0.05 0.09 -0.04 2.09 2.22 1xyqA14 GLU 200 HB3 0.04 0.07 0.13 -0.04 1.99 2.19 1xyqA14 GLU 200 HG2 0.04 -0.02 0.10 -0.04 2.34 2.42 1xyqA14 GLU 200 HG3 0.04 -0.00 -0.12 -0.04 2.34 2.22 1xyqA14 THR 201 H 0.07 0.07 -0.01 -0.55 8.28 7.87 1xyqA14 THR 201 HA 0.08 0.14 0.32 -0.75 4.39 4.18 1xyqA14 THR 201 HB 0.08 0.00 0.08 -0.04 4.32 4.44 1xyqA14 THR 201 HG23 0.07 0.03 -0.05 -0.04 1.22 1.23 1xyqA14 ASP 202 H 0.13 -0.01 -0.23 -0.55 8.40 7.75 1xyqA14 ASP 202 HA 0.15 0.14 0.31 -0.75 4.63 4.48 1xyqA14 ASP 202 HB2 0.28 -0.15 0.10 -0.04 2.71 2.90 1xyqA14 ASP 202 HB3 0.26 0.15 -0.02 -0.04 2.70 3.04 1xyqA14 VAL 203 H 0.09 0.26 -0.33 -0.55 8.24 7.72 1xyqA14 VAL 203 HA -0.07 0.12 0.39 -0.75 4.13 3.81 1xyqA14 VAL 203 HB -0.01 -0.04 0.00 -0.04 2.12 2.03 1xyqA14 VAL 203 HG13 0.05 0.04 -0.03 -0.04 0.97 0.99 1xyqA14 VAL 203 HG23 0.04 0.03 0.08 -0.04 0.95 1.06 1xyqA14 LYS 204 H 0.05 0.41 -0.28 -0.55 8.42 8.05 1xyqA14 LYS 204 HA -0.00 -0.05 0.30 -0.75 4.32 3.81 1xyqA14 LYS 204 HB2 0.08 0.15 0.17 -0.04 1.87 2.23 1xyqA14 LYS 204 HB3 0.08 -0.04 0.03 -0.04 1.79 1.81 1xyqA14 LYS 204 HG2 0.00 -0.06 0.03 -0.04 1.46 1.40 1xyqA14 LYS 204 HG3 0.03 0.02 0.07 -0.04 1.46 1.54 1xyqA14 LYS 204 HD2 0.05 -0.03 -0.14 -0.04 1.69 1.54 1xyqA14 LYS 204 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.61 1xyqA14 LYS 204 HE2 0.03 0.03 0.04 -0.04 2.99 3.05 1xyqA14 LYS 204 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1xyqA14 MET 205 H 0.12 0.39 -0.41 -0.55 8.47 8.02 1xyqA14 MET 205 HA 0.42 -0.01 0.52 -0.75 4.52 4.69 1xyqA14 MET 205 HB2 0.17 0.22 0.10 -0.04 2.15 2.60 1xyqA14 MET 205 HB3 0.30 -0.01 0.01 -0.04 2.03 2.29 1xyqA14 MET 205 HG2 0.19 -0.00 0.00 -0.04 2.63 2.78 1xyqA14 MET 205 HG3 0.19 -0.07 -0.04 -0.04 2.56 2.60 1xyqA14 MET 205 HE3 -0.26 -0.01 -0.03 -0.04 2.10 1.76 1xyqA14 ILE 206 H -0.00 0.42 -0.22 -0.55 8.25 7.89 1xyqA14 ILE 206 HA -0.59 0.14 0.71 -0.75 4.18 3.69 1xyqA14 ILE 206 HB -0.14 0.02 0.13 -0.04 1.89 1.85 1xyqA14 ILE 206 HG12 0.06 0.02 -0.00 -0.04 1.49 1.53 1xyqA14 ILE 206 HG13 -0.04 0.14 0.11 -0.04 1.21 1.38 1xyqA14 ILE 206 HG23 -0.33 -0.01 0.04 -0.04 0.93 0.59 1xyqA14 ILE 206 HD13 -0.23 -0.02 -0.01 -0.04 0.88 0.59 1xyqA14 GLU 207 H -0.08 0.53 0.07 -0.55 8.60 8.58 1xyqA14 GLU 207 HA -0.11 -0.01 0.25 -0.75 4.29 3.66 1xyqA14 GLU 207 HB2 -0.08 0.10 0.17 -0.04 2.09 2.23 1xyqA14 GLU 207 HB3 -0.09 -0.03 -0.06 -0.04 1.99 1.77 1xyqA14 GLU 207 HG2 -0.06 -0.03 -0.05 -0.04 2.34 2.16 1xyqA14 GLU 207 HG3 -0.05 0.18 -0.24 -0.04 2.34 2.19 1xyqA14 ARG 208 H -0.18 0.56 -0.12 -0.55 8.46 8.18 1xyqA14 ARG 208 HA -0.31 -0.01 0.36 -0.75 4.34 3.63 1xyqA14 ARG 208 HB2 -0.47 0.19 0.08 -0.04 1.90 1.66 1xyqA14 ARG 208 HB3 -0.71 0.02 -0.08 -0.04 1.80 0.99 1xyqA14 ARG 208 HG2 -2.21 -0.04 -0.02 -0.04 1.67 -0.64 1xyqA14 ARG 208 HG3 -0.69 -0.02 0.04 -0.04 1.67 0.96 1xyqA14 ARG 208 HD2 -0.33 -0.05 0.05 -0.04 3.22 2.85 1xyqA14 ARG 208 HD3 -0.55 0.00 0.00 -0.04 3.22 2.63 1xyqA14 VAL 209 H -0.22 0.35 -0.65 -0.55 8.24 7.18 1xyqA14 VAL 209 HA -0.10 0.05 0.58 -0.75 4.13 3.90 1xyqA14 VAL 209 HB -0.46 0.17 0.19 -0.04 2.12 1.98 1xyqA14 VAL 209 HG13 -0.21 -0.00 -0.09 -0.04 0.97 0.62 1xyqA14 VAL 209 HG23 0.10 0.00 0.01 -0.04 0.95 1.03 1xyqA14 VAL 210 H -0.19 0.64 0.10 -0.55 8.24 8.24 1xyqA14 VAL 210 HA -0.09 0.06 0.28 -0.75 4.13 3.63 1xyqA14 VAL 210 HB -0.10 -0.04 0.06 -0.04 2.12 1.99 1xyqA14 VAL 210 HG13 -0.04 -0.01 0.04 -0.04 0.97 0.93 1xyqA14 VAL 210 HG23 -0.15 -0.01 -0.08 -0.04 0.95 0.66 1xyqA14 GLU 211 H -0.12 0.77 -0.19 -0.55 8.60 8.51 1xyqA14 GLU 211 HA -0.08 -0.00 0.51 -0.75 4.29 3.96 1xyqA14 GLU 211 HB2 -0.13 0.16 0.07 -0.04 2.09 2.15 1xyqA14 GLU 211 HB3 -0.09 -0.03 -0.05 -0.04 1.99 1.78 1xyqA14 GLU 211 HG2 -0.08 -0.07 -0.02 -0.04 2.34 2.12 1xyqA14 GLU 211 HG3 -0.10 0.02 -0.04 -0.04 2.34 2.18 1xyqA14 GLN 212 H -0.10 0.39 -0.16 -0.55 8.47 8.05 1xyqA14 GLN 212 HA -0.04 -0.03 0.34 -0.75 4.36 3.87 1xyqA14 GLN 212 HB2 -0.08 0.18 0.25 -0.04 2.15 2.46 1xyqA14 GLN 212 HB3 -0.03 -0.02 0.00 -0.04 2.02 1.92 1xyqA14 GLN 212 HG2 -0.08 -0.08 0.06 -0.04 2.40 2.25 1xyqA14 GLN 212 HG3 -0.12 0.09 0.00 -0.04 2.39 2.33 1xyqA14 GLN 212 HE21 -0.02 -0.05 0.04 -0.04 6.97 6.90 1xyqA14 GLN 212 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 1xyqA14 MET 213 H -0.05 0.73 -0.14 -0.55 8.47 8.46 1xyqA14 MET 213 HA -0.01 0.02 0.44 -0.75 4.52 4.21 1xyqA14 MET 213 HB2 -0.04 0.04 -0.05 -0.04 2.15 2.06 1xyqA14 MET 213 HB3 -0.02 -0.07 -0.14 -0.04 2.03 1.76 1xyqA14 MET 213 HG2 -0.01 -0.04 -0.05 -0.04 2.63 2.50 1xyqA14 MET 213 HG3 -0.04 0.14 -0.03 -0.04 2.56 2.59 1xyqA14 MET 213 HE3 -0.05 -0.03 -0.29 -0.04 2.10 1.69 1xyqA14 CYS 214 H -0.03 0.48 -0.33 -0.55 8.50 8.08 1xyqA14 CYS 214 HA 0.04 0.01 0.36 -0.75 4.58 4.24 1xyqA14 CYS 214 HB2 -0.06 0.13 0.14 -0.04 2.97 3.13 1xyqA14 CYS 214 HB3 -0.05 0.05 0.23 -0.04 2.97 3.16 1xyqA14 ILE 215 H 0.02 0.75 -0.10 -0.55 8.25 8.36 1xyqA14 ILE 215 HA 0.22 -0.05 0.36 -0.75 4.18 3.97 1xyqA14 ILE 215 HB 0.03 0.15 0.16 -0.04 1.89 2.18 1xyqA14 ILE 215 HG12 -0.01 -0.09 -0.00 -0.04 1.49 1.35 1xyqA14 ILE 215 HG13 -0.00 -0.00 0.03 -0.04 1.21 1.19 1xyqA14 ILE 215 HG23 0.09 -0.02 -0.05 -0.04 0.93 0.91 1xyqA14 ILE 215 HD13 -0.03 -0.03 -0.19 -0.04 0.88 0.59 1xyqA14 THR 216 H 0.03 0.65 -0.04 -0.55 8.28 8.38 1xyqA14 THR 216 HA 0.02 -0.03 0.35 -0.75 4.39 3.97 1xyqA14 THR 216 HB -0.01 0.10 0.10 -0.04 4.32 4.47 1xyqA14 THR 216 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1xyqA14 GLN 217 H -0.00 0.59 -0.35 -0.55 8.47 8.16 1xyqA14 GLN 217 HA -0.18 0.01 0.47 -0.75 4.36 3.91 1xyqA14 GLN 217 HB2 -0.08 0.07 0.06 -0.04 2.15 2.16 1xyqA14 GLN 217 HB3 -0.07 0.09 0.10 -0.04 2.02 2.09 1xyqA14 GLN 217 HG2 -0.16 0.07 -0.12 -0.04 2.40 2.15 1xyqA14 GLN 217 HG3 -1.28 -0.02 -0.19 -0.04 2.39 0.86 1xyqA14 GLN 217 HE21 -0.75 0.05 -0.06 -0.04 6.97 6.17 1xyqA14 GLN 217 HE22 -0.10 -0.05 0.03 -0.04 7.69 7.53 1xyqA14 TYR 218 H 0.15 0.76 0.07 -0.55 8.29 8.72 1xyqA14 TYR 218 HA -0.17 0.05 0.40 -0.75 4.56 4.08 1xyqA14 TYR 218 HB2 -0.17 -0.00 0.09 -0.04 3.06 2.94 1xyqA14 TYR 218 HB3 0.12 0.22 0.16 -0.04 2.98 3.43 1xyqA14 TYR 218 HD2 -0.27 0.15 0.03 -0.04 7.15 7.01 1xyqA14 TYR 218 HE2 -0.25 0.05 -0.04 -0.04 6.85 6.56 1xyqA14 GLN 219 H -0.04 0.57 -0.39 -0.55 8.47 8.06 1xyqA14 GLN 219 HA -0.33 -0.10 0.45 -0.75 4.36 3.63 1xyqA14 GLN 219 HB2 -0.02 0.22 0.12 -0.04 2.15 2.43 1xyqA14 GLN 219 HB3 -0.02 -0.04 0.08 -0.04 2.02 2.00 1xyqA14 GLN 219 HG2 -0.02 -0.09 0.03 -0.04 2.40 2.28 1xyqA14 GLN 219 HG3 0.06 0.10 -0.02 -0.04 2.39 2.49 1xyqA14 GLN 219 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.90 1xyqA14 GLN 219 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.65 1xyqA14 LYS 220 H -0.16 0.48 -0.55 -0.55 8.42 7.63 1xyqA14 LYS 220 HA -0.06 0.06 0.57 -0.75 4.32 4.13 1xyqA14 LYS 220 HB2 -0.14 0.13 0.06 -0.04 1.87 1.88 1xyqA14 LYS 220 HB3 -0.04 -0.05 0.08 -0.04 1.79 1.73 1xyqA14 LYS 220 HG2 -0.11 0.16 0.11 -0.04 1.46 1.58 1xyqA14 LYS 220 HG3 -0.09 -0.05 0.06 -0.04 1.46 1.34 1xyqA14 LYS 220 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.63 1xyqA14 LYS 220 HD3 -0.05 -0.02 -0.08 -0.04 1.68 1.49 1xyqA14 LYS 220 HE2 -0.04 0.04 -0.01 -0.04 2.99 2.94 1xyqA14 LYS 220 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 1xyqA14 GLU 221 H -0.19 0.47 -0.26 -0.55 8.60 8.07 1xyqA14 GLU 221 HA -0.02 0.16 0.73 -0.75 4.29 4.40 1xyqA14 GLU 221 HB2 -0.14 0.07 0.12 -0.04 2.09 2.10 1xyqA14 GLU 221 HB3 -0.02 -0.10 0.05 -0.04 1.99 1.87 1xyqA14 GLU 221 HG2 0.01 -0.03 -0.18 -0.04 2.34 2.10 1xyqA14 GLU 221 HG3 0.03 0.04 0.04 -0.04 2.34 2.40 1xyqA14 TYR 222 H -0.35 0.58 0.21 -0.55 8.29 8.17 1xyqA14 TYR 222 HA -0.04 0.03 0.29 -0.75 4.56 4.08 1xyqA14 TYR 222 HB2 -1.23 0.03 0.05 -0.04 3.06 1.87 1xyqA14 TYR 222 HB3 -0.48 0.02 0.11 -0.04 2.98 2.60 1xyqA14 TYR 222 HD2 0.05 -0.00 -0.03 -0.04 7.15 7.13 1xyqA14 TYR 222 HE2 0.15 -0.00 0.02 -0.04 6.85 6.98 1xyqA14 GLU 223 H -0.08 0.40 -0.25 -0.55 8.60 8.12 1xyqA14 GLU 223 HA -0.19 0.00 0.31 -0.75 4.29 3.66 1xyqA14 GLU 223 HB2 -0.05 -0.05 0.08 -0.04 2.09 2.02 1xyqA14 GLU 223 HB3 -0.03 0.08 0.13 -0.04 1.99 2.13 1xyqA14 GLU 223 HG2 -0.04 0.03 0.04 -0.04 2.34 2.34 1xyqA14 GLU 223 HG3 -0.06 -0.06 -0.19 -0.04 2.34 1.99 1xyqA14 ALA 224 H -0.06 0.24 -0.72 -0.55 8.40 7.32 1xyqA14 ALA 224 HA -0.05 0.09 0.64 -0.75 4.34 4.27 1xyqA14 ALA 224 HB3 -0.01 0.03 0.06 -0.04 1.41 1.46 1xyqA14 TYR 225 H 0.07 0.38 0.02 -0.55 8.29 8.20 1xyqA14 TYR 225 HA -0.06 0.04 0.32 -0.75 4.56 4.10 1xyqA14 TYR 225 HB2 -0.03 -0.07 0.03 -0.04 3.06 2.95 1xyqA14 TYR 225 HB3 -0.09 0.02 0.12 -0.04 2.98 3.00 1xyqA14 TYR 225 HD2 -0.03 -0.01 0.01 -0.04 7.15 7.07 1xyqA14 TYR 225 HE2 0.14 -0.01 -0.02 -0.04 6.85 6.92 1xyqA14 ALA 226 H -0.26 0.63 -0.03 -0.55 8.40 8.19 1xyqA14 ALA 226 HA -0.33 -0.02 0.50 -0.75 4.34 3.74 1xyqA14 ALA 226 HB3 -0.59 0.03 -0.06 -0.04 1.41 0.75 1xyqA14 GLN 227 H -0.25 0.10 0.01 -0.55 8.47 7.79 1xyqA14 GLN 227 HA -0.31 0.15 0.81 -0.75 4.36 4.25 1xyqA14 GLN 227 HB2 -0.15 -0.03 0.12 -0.04 2.15 2.05 1xyqA14 GLN 227 HB3 -0.15 0.26 0.22 -0.04 2.02 2.30 1xyqA14 GLN 227 HG2 -0.08 -0.09 -0.07 -0.04 2.40 2.13 1xyqA14 GLN 227 HG3 -0.06 -0.01 -0.19 -0.04 2.39 2.09 1xyqA14 GLN 227 HE21 -0.03 -0.02 0.03 -0.04 6.97 6.91 1xyqA14 GLN 227 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.64 1xyqA14 ARG 228 H -0.13 -0.06 0.10 -0.55 8.46 7.82 1xyqA14 ARG 228 HA -0.07 0.24 0.73 -0.75 4.34 4.48 1xyqA14 ARG 228 HB2 -0.04 0.02 0.12 -0.04 1.90 1.96 1xyqA14 ARG 228 HB3 -0.05 0.07 -0.18 -0.04 1.80 1.59 1xyqA14 ARG 228 HG2 -0.07 -0.01 -0.01 -0.04 1.67 1.54 1xyqA14 ARG 228 HG3 -0.05 -0.15 -0.14 -0.04 1.67 1.29 1xyqA14 ARG 228 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 1xyqA14 ARG 228 HD3 -0.04 0.03 -0.03 -0.04 3.22 3.14 1xyqA14 GLY 229 H -0.12 -0.10 0.06 -0.55 8.43 7.72 1xyqA14 GLY 229 HA2 -0.12 0.12 0.32 -0.51 4.01 3.82 1xyqA14 GLY 229 HA3 -0.09 0.11 0.35 -0.51 4.01 3.87 1xyqA14 ALA 230 H -0.06 0.28 -0.82 -0.55 8.40 7.25 1xyqA14 ALA 230 HA -0.04 0.17 0.20 -0.75 4.34 3.92 1xyqA14 ALA 230 HB3 -0.05 0.01 -0.11 -0.04 1.41 1.23 1xyqA14 SER 231 H -0.04 0.05 -0.12 -0.55 8.46 7.80 1xyqA14 SER 231 HA -0.02 0.23 0.20 -0.75 4.49 4.14 1xyqA14 SER 231 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.93 1xyqA14 SER 231 HB3 -0.02 0.01 0.05 -0.04 3.93 3.93