============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TRP 4 1.040 7.084 23.972 16.289 -99.200 -91.000 TRP6 4 1.020 6.031 22.584 14.693 -99.200 -91.000 TYR 6 0.840 10.773 19.102 15.397 -99.200 -91.000 TYR 7 0.840 9.148 13.139 21.538 -99.200 -91.000 TYR 30 0.840 3.807 12.118 17.811 -99.200 -91.000 TYR 32 0.840 1.769 9.400 14.090 -99.200 -91.000 TYR 40 0.840 -5.312 20.768 16.910 -99.200 -91.000 PHE 43 1.000 -1.270 15.992 22.905 -99.200 -91.000 HIS 65 0.900 -5.023 25.772 9.504 -99.200 -91.000 PHE 66 1.000 -1.261 20.636 14.003 -99.200 -91.000 TYR 75 0.840 -5.927 7.573 17.159 -99.200 -91.000 HIS 76 0.900 -6.593 6.434 25.843 -99.200 -91.000 PHE 77 1.000 1.592 7.704 28.213 -99.200 -91.000 TYR 95 0.840 4.223 7.446 10.318 -99.200 -91.000 TYR 101 0.840 0.404 -4.997 2.257 -99.200 -91.000 PHE 115 1.000 4.424 -8.736 2.432 -99.200 -91.000 PHE 128 1.000 4.760 4.045 15.046 -99.200 -91.000 TYR 129 0.840 8.463 -5.753 17.976 -99.200 -91.000 HIS 136 0.900 16.592 -7.504 28.737 -99.200 -91.000 TRP 144 1.040 15.500 -19.585 22.031 -99.200 -91.000 TRP6 144 1.020 15.285 -17.390 21.216 -99.200 -91.000 TYR 165 0.840 -3.156 -9.534 23.886 -99.200 -91.000 HIS 167 0.900 -2.694 -15.698 16.800 -99.200 -91.000 TYR 171 0.840 -1.437 -5.133 19.610 -99.200 -91.000 HIS 177 0.900 2.854 -7.742 16.412 -99.200 -91.000 HIS 181 0.900 16.893 -12.852 10.586 -99.200 -91.000 PHE 183 1.000 20.817 -14.490 9.289 -99.200 -91.000 TYR 189 0.840 13.199 -5.244 15.202 -99.200 -91.000 PHE 192 1.000 8.184 6.846 16.768 -99.200 -91.000 HIS 194 0.900 2.614 5.834 18.900 -99.200 -91.000 PHE 197 1.000 1.031 1.992 20.293 -99.200 -91.000 TYR 219 0.840 13.195 -11.676 13.763 -99.200 -91.000 TYR 221 0.840 16.745 -14.045 17.799 -99.200 -91.000 HIS 223 0.900 24.616 -14.699 14.065 -99.200 -91.000 TRP 236 1.040 12.717 -19.408 13.497 -99.200 -91.000 TRP6 236 1.020 13.586 -17.404 12.616 -99.200 -91.000 TYR 237 0.840 18.933 -15.870 13.911 -99.200 -91.000 PHE 244 1.000 23.985 -13.886 5.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xqhA1 GLY 117 HA2 0.02 -0.00 0.20 -0.51 4.01 3.72 1xqhA1 GLY 117 HA3 0.01 -0.03 0.20 -0.51 4.01 3.68 1xqhA1 VAL 118 H 0.02 0.11 0.04 -0.55 8.24 7.86 1xqhA1 VAL 118 HA -0.05 0.07 0.51 -0.75 4.13 3.91 1xqhA1 VAL 118 HB 0.11 0.00 0.01 -0.04 2.12 2.20 1xqhA1 VAL 118 HG13 -0.13 0.02 -0.16 -0.04 0.97 0.66 1xqhA1 VAL 118 HG23 0.03 -0.02 0.02 -0.04 0.95 0.94 1xqhA1 CYS 119 H -0.10 0.65 0.36 -0.55 8.50 8.86 1xqhA1 CYS 119 HA 0.11 0.16 0.94 -0.75 4.58 5.03 1xqhA1 CYS 119 HB2 -0.03 0.03 0.06 -0.04 2.97 3.00 1xqhA1 CYS 119 HB3 -0.06 -0.06 -0.05 -0.04 2.97 2.76 1xqhA1 TRP 120 H 0.31 0.23 0.18 -0.55 7.97 8.14 1xqhA1 TRP 120 HA -0.13 0.29 1.05 -0.75 4.62 5.07 1xqhA1 TRP 120 HB2 0.09 -0.04 0.10 -0.04 3.23 3.33 1xqhA1 TRP 120 HB3 -0.17 0.00 -0.06 -0.04 3.23 2.96 1xqhA1 TRP 120 HD1 0.01 0.00 -0.20 -0.04 7.22 7.00 1xqhA1 TRP 120 HE1 0.01 0.43 0.04 -0.04 10.20 10.64 1xqhA1 TRP 120 HE3 -0.34 -0.00 -0.16 -0.04 7.59 7.05 1xqhA1 TRP 120 HZ2 -0.02 -0.02 -0.24 -0.04 7.44 7.12 1xqhA1 TRP 120 HZ3 -0.02 0.01 -0.16 -0.04 7.13 6.92 1xqhA1 TRP 120 HH2 -0.04 -0.01 -0.17 -0.04 7.19 6.93 1xqhA1 ILE 121 H -0.14 0.75 0.30 -0.55 8.25 8.61 1xqhA1 ILE 121 HA -0.02 0.17 0.97 -0.75 4.18 4.55 1xqhA1 ILE 121 HB -0.23 -0.09 0.21 -0.04 1.89 1.73 1xqhA1 ILE 121 HG12 -0.05 0.07 -0.10 -0.04 1.49 1.36 1xqhA1 ILE 121 HG13 -0.09 -0.01 -0.33 -0.04 1.21 0.74 1xqhA1 ILE 121 HG23 -0.26 0.00 -0.14 -0.04 0.93 0.49 1xqhA1 ILE 121 HD13 -0.09 -0.01 -0.07 -0.04 0.88 0.67 1xqhA1 TYR 122 H 0.13 0.18 0.07 -0.55 8.29 8.12 1xqhA1 TYR 122 HA -0.08 0.20 0.94 -0.75 4.56 4.87 1xqhA1 TYR 122 HB2 -0.02 -0.06 0.07 -0.04 3.06 3.01 1xqhA1 TYR 122 HB3 -0.00 0.13 -0.08 -0.04 2.98 2.99 1xqhA1 TYR 122 HD2 0.04 0.07 -0.14 -0.04 7.15 7.08 1xqhA1 TYR 122 HE2 -0.06 0.03 -0.10 -0.04 6.85 6.68 1xqhA1 TYR 123 H 0.08 0.71 0.26 -0.55 8.29 8.79 1xqhA1 TYR 123 HA 0.03 0.16 0.72 -0.75 4.56 4.71 1xqhA1 TYR 123 HB2 -0.06 -0.06 0.06 -0.04 3.06 2.96 1xqhA1 TYR 123 HB3 -0.07 -0.08 0.08 -0.04 2.98 2.87 1xqhA1 TYR 123 HD2 -0.01 -0.01 -0.23 -0.04 7.15 6.87 1xqhA1 TYR 123 HE2 0.04 -0.01 -0.16 -0.04 6.85 6.68 1xqhA1 PRO 124 HA 0.08 0.13 0.40 -0.51 4.44 4.55 1xqhA1 PRO 124 HB2 0.08 0.02 -0.03 -0.04 2.28 2.31 1xqhA1 PRO 124 HB3 0.06 0.05 0.10 -0.04 2.02 2.19 1xqhA1 PRO 124 HG2 0.08 0.03 0.07 -0.04 2.03 2.16 1xqhA1 PRO 124 HG3 0.07 0.08 0.08 -0.04 2.03 2.22 1xqhA1 PRO 124 HD2 0.16 0.04 0.18 -0.04 3.68 4.02 1xqhA1 PRO 124 HD3 0.14 0.21 0.24 -0.04 3.65 4.20 1xqhA1 ASP 125 H 0.08 -0.00 -0.37 -0.55 8.40 7.55 1xqhA1 ASP 125 HA 0.14 0.19 0.53 -0.75 4.63 4.73 1xqhA1 ASP 125 HB2 0.24 0.03 0.14 -0.04 2.71 3.08 1xqhA1 ASP 125 HB3 0.05 0.13 0.04 -0.04 2.70 2.87 1xqhA1 GLY 126 H 0.16 0.54 -0.39 -0.55 8.43 8.19 1xqhA1 GLY 126 HA2 0.19 0.05 0.30 -0.51 4.01 4.04 1xqhA1 GLY 126 HA3 0.18 0.16 0.74 -0.51 4.01 4.58 1xqhA1 GLY 127 H 0.13 -0.05 -0.28 -0.55 8.43 7.68 1xqhA1 GLY 127 HA2 0.02 0.24 0.49 -0.51 4.01 4.25 1xqhA1 GLY 127 HA3 0.15 -0.05 0.31 -0.51 4.01 3.90 1xqhA1 SER 128 H -0.40 0.52 0.36 -0.55 8.46 8.39 1xqhA1 SER 128 HA -0.21 0.19 0.82 -0.75 4.49 4.53 1xqhA1 SER 128 HB2 -0.57 -0.01 -0.09 -0.04 3.95 3.24 1xqhA1 SER 128 HB3 -0.91 0.07 -0.25 -0.04 3.93 2.80 1xqhA1 LEU 129 H -0.26 0.58 0.37 -0.55 8.37 8.52 1xqhA1 LEU 129 HA -0.20 0.28 1.05 -0.75 4.35 4.73 1xqhA1 LEU 129 HB2 -0.07 -0.01 0.10 -0.04 1.64 1.62 1xqhA1 LEU 129 HB3 -0.19 -0.05 0.06 -0.04 1.64 1.42 1xqhA1 LEU 129 HG -0.30 -0.02 -0.08 -0.04 1.64 1.19 1xqhA1 LEU 129 HD13 -0.11 0.04 -0.07 -0.04 0.93 0.76 1xqhA1 LEU 129 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1xqhA1 VAL 130 H -0.40 0.66 0.34 -0.55 8.24 8.30 1xqhA1 VAL 130 HA -0.52 0.41 1.15 -0.75 4.13 4.42 1xqhA1 VAL 130 HB -0.60 -0.06 -0.00 -0.04 2.12 1.42 1xqhA1 VAL 130 HG13 -1.53 0.02 -0.10 -0.04 0.97 -0.69 1xqhA1 VAL 130 HG23 -1.22 -0.02 -0.30 -0.04 0.95 -0.63 1xqhA1 GLY 131 H -0.35 0.61 0.35 -0.55 8.43 8.50 1xqhA1 GLY 131 HA2 -0.18 0.09 0.32 -0.51 4.01 3.73 1xqhA1 GLY 131 HA3 -0.22 0.05 0.60 -0.51 4.01 3.93 1xqhA1 GLU 132 H -0.08 0.14 0.13 -0.55 8.60 8.24 1xqhA1 GLU 132 HA -0.05 0.23 0.67 -0.75 4.29 4.38 1xqhA1 GLU 132 HB2 -0.03 -0.09 0.07 -0.04 2.09 2.00 1xqhA1 GLU 132 HB3 -0.02 0.14 -0.03 -0.04 1.99 2.03 1xqhA1 GLU 132 HG2 -0.02 -0.02 -0.09 -0.04 2.34 2.17 1xqhA1 GLU 132 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.30 1xqhA1 VAL 133 H -0.04 0.32 0.17 -0.55 8.24 8.14 1xqhA1 VAL 133 HA -0.05 0.12 0.54 -0.75 4.13 3.99 1xqhA1 VAL 133 HB -0.03 -0.17 -0.16 -0.04 2.12 1.72 1xqhA1 VAL 133 HG13 -0.05 0.00 -0.26 -0.04 0.97 0.62 1xqhA1 VAL 133 HG23 -0.02 0.05 0.02 -0.04 0.95 0.96 1xqhA1 ASN 134 H -0.03 0.38 0.28 -0.55 8.53 8.62 1xqhA1 ASN 134 HA -0.02 0.23 0.72 -0.75 4.76 4.94 1xqhA1 ASN 134 HB2 -0.01 -0.05 0.22 -0.04 2.88 3.00 1xqhA1 ASN 134 HB3 -0.02 0.21 0.20 -0.04 2.79 3.14 1xqhA1 ASN 134 HD21 -0.01 0.01 0.01 -0.04 7.03 6.99 1xqhA1 ASN 134 HD22 -0.01 0.09 0.05 -0.04 7.74 7.82 1xqhA1 GLU 135 H -0.01 0.17 0.17 -0.55 8.60 8.39 1xqhA1 GLU 135 HA -0.01 0.13 0.35 -0.75 4.29 4.01 1xqhA1 GLU 135 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.10 1xqhA1 GLU 135 HB3 -0.00 0.05 0.08 -0.04 1.99 2.08 1xqhA1 GLU 135 HG2 -0.00 0.06 0.10 -0.04 2.34 2.45 1xqhA1 GLU 135 HG3 -0.01 -0.04 0.16 -0.04 2.34 2.41 1xqhA1 ASP 136 H -0.01 -0.06 -0.52 -0.55 8.40 7.26 1xqhA1 ASP 136 HA -0.01 0.24 0.72 -0.75 4.63 4.82 1xqhA1 ASP 136 HB2 -0.01 -0.09 0.01 -0.04 2.71 2.58 1xqhA1 ASP 136 HB3 -0.01 0.06 0.13 -0.04 2.70 2.84 1xqhA1 GLY 137 H -0.01 0.90 -0.17 -0.55 8.43 8.60 1xqhA1 GLY 137 HA2 -0.02 0.07 0.24 -0.51 4.01 3.80 1xqhA1 GLY 137 HA3 -0.01 0.09 0.39 -0.51 4.01 3.97 1xqhA1 GLU 138 H -0.02 -0.06 -0.25 -0.55 8.60 7.73 1xqhA1 GLU 138 HA -0.02 0.22 0.64 -0.75 4.29 4.36 1xqhA1 GLU 138 HB2 -0.02 -0.09 0.04 -0.04 2.09 1.98 1xqhA1 GLU 138 HB3 -0.02 -0.07 -0.06 -0.04 1.99 1.80 1xqhA1 GLU 138 HG2 -0.02 0.08 -0.07 -0.04 2.34 2.29 1xqhA1 GLU 138 HG3 -0.01 0.13 -0.23 -0.04 2.34 2.18 1xqhA1 MET 139 H -0.04 0.21 0.02 -0.55 8.47 8.12 1xqhA1 MET 139 HA -0.07 0.24 0.42 -0.75 4.52 4.35 1xqhA1 MET 139 HB2 -0.05 -0.05 0.06 -0.04 2.15 2.07 1xqhA1 MET 139 HB3 -0.11 -0.00 0.03 -0.04 2.03 1.90 1xqhA1 MET 139 HG2 -0.08 0.05 -0.15 -0.04 2.63 2.40 1xqhA1 MET 139 HG3 -0.10 0.04 -0.10 -0.04 2.56 2.36 1xqhA1 MET 139 HE3 -0.17 0.06 -0.24 -0.04 2.10 1.71 1xqhA1 THR 140 H -0.03 0.59 0.06 -0.55 8.28 8.34 1xqhA1 THR 140 HA 0.01 0.30 0.82 -0.75 4.39 4.76 1xqhA1 THR 140 HB -0.01 0.02 0.09 -0.04 4.32 4.37 1xqhA1 THR 140 HG23 -0.01 0.04 0.02 -0.04 1.22 1.23 1xqhA1 GLY 141 H 0.01 0.63 0.39 -0.55 8.43 8.92 1xqhA1 GLY 141 HA2 -0.02 0.05 0.38 -0.51 4.01 3.91 1xqhA1 GLY 141 HA3 -0.04 0.12 0.53 -0.51 4.01 4.12 1xqhA1 GLU 142 H -0.04 0.18 0.17 -0.55 8.60 8.36 1xqhA1 GLU 142 HA -0.05 0.13 0.63 -0.75 4.29 4.25 1xqhA1 GLU 142 HB2 -0.03 0.04 0.04 -0.04 2.09 2.10 1xqhA1 GLU 142 HB3 -0.04 0.03 0.13 -0.04 1.99 2.08 1xqhA1 GLU 142 HG2 -0.02 -0.13 -0.09 -0.04 2.34 2.06 1xqhA1 GLU 142 HG3 -0.01 0.04 0.03 -0.04 2.34 2.35 1xqhA1 LYS 143 H -0.11 0.01 -0.17 -0.55 8.42 7.59 1xqhA1 LYS 143 HA -0.59 0.25 0.92 -0.75 4.32 4.14 1xqhA1 LYS 143 HB2 -0.04 -0.05 0.11 -0.04 1.87 1.86 1xqhA1 LYS 143 HB3 0.06 0.04 0.20 -0.04 1.79 2.05 1xqhA1 LYS 143 HG2 0.03 0.13 -0.12 -0.04 1.46 1.46 1xqhA1 LYS 143 HG3 -0.01 -0.13 -0.21 -0.04 1.46 1.07 1xqhA1 LYS 143 HD2 0.06 -0.02 0.00 -0.04 1.69 1.69 1xqhA1 LYS 143 HD3 0.16 0.03 0.03 -0.04 1.68 1.85 1xqhA1 LYS 143 HE2 0.17 0.04 -0.01 -0.04 2.99 3.14 1xqhA1 LYS 143 HE3 0.07 -0.03 -0.02 -0.04 2.99 2.97 1xqhA1 ILE 144 H -0.27 0.50 -0.08 -0.55 8.25 7.85 1xqhA1 ILE 144 HA -0.34 0.27 0.93 -0.75 4.18 4.28 1xqhA1 ILE 144 HB -0.29 0.05 -0.05 -0.04 1.89 1.55 1xqhA1 ILE 144 HG12 -0.20 0.07 -0.23 -0.04 1.49 1.09 1xqhA1 ILE 144 HG13 -0.14 -0.24 -0.36 -0.04 1.21 0.43 1xqhA1 ILE 144 HG23 -0.83 0.01 -0.19 -0.04 0.93 -0.13 1xqhA1 ILE 144 HD13 -0.06 0.00 -0.49 -0.04 0.88 0.30 1xqhA1 ALA 145 H -0.52 0.59 0.32 -0.55 8.40 8.25 1xqhA1 ALA 145 HA -0.34 0.28 0.90 -0.75 4.34 4.43 1xqhA1 ALA 145 HB3 -0.46 -0.00 -0.19 -0.04 1.41 0.72 1xqhA1 TYR 146 H 0.09 0.55 0.29 -0.55 8.29 8.66 1xqhA1 TYR 146 HA -0.16 0.31 1.09 -0.75 4.56 5.05 1xqhA1 TYR 146 HB2 0.03 0.01 0.10 -0.04 3.06 3.16 1xqhA1 TYR 146 HB3 -0.04 -0.08 0.17 -0.04 2.98 2.99 1xqhA1 TYR 146 HD2 -0.31 -0.04 -0.14 -0.04 7.15 6.62 1xqhA1 TYR 146 HE2 -0.91 -0.06 -0.11 -0.04 6.85 5.74 1xqhA1 VAL 147 H -0.64 0.83 0.28 -0.55 8.24 8.15 1xqhA1 VAL 147 HA -0.12 0.18 0.99 -0.75 4.13 4.42 1xqhA1 VAL 147 HB -0.08 -0.03 0.06 -0.04 2.12 2.03 1xqhA1 VAL 147 HG13 0.16 0.07 -0.23 -0.04 0.97 0.93 1xqhA1 VAL 147 HG23 0.14 0.00 -0.32 -0.04 0.95 0.73 1xqhA1 TYR 148 H 0.14 0.60 0.23 -0.55 8.29 8.71 1xqhA1 TYR 148 HA -0.03 0.07 0.50 -0.75 4.56 4.34 1xqhA1 TYR 148 HB2 0.15 0.00 0.14 -0.04 3.06 3.32 1xqhA1 TYR 148 HB3 -0.26 0.01 0.10 -0.04 2.98 2.79 1xqhA1 TYR 148 HD2 -0.02 0.10 -0.18 -0.04 7.15 7.00 1xqhA1 TYR 148 HE2 0.01 0.02 -0.11 -0.04 6.85 6.73 1xqhA1 PRO 149 HA 0.19 0.32 0.12 -0.51 4.44 4.57 1xqhA1 PRO 149 HB2 0.26 0.01 -0.02 -0.04 2.28 2.50 1xqhA1 PRO 149 HB3 0.25 0.20 0.14 -0.04 2.02 2.57 1xqhA1 PRO 149 HG2 0.34 0.03 0.04 -0.04 2.03 2.40 1xqhA1 PRO 149 HG3 0.46 0.01 -0.03 -0.04 2.03 2.42 1xqhA1 PRO 149 HD2 -0.17 0.07 0.14 -0.04 3.68 3.68 1xqhA1 PRO 149 HD3 0.42 0.07 0.18 -0.04 3.65 4.29 1xqhA1 ASP 150 H 0.35 -0.02 -0.45 -0.55 8.40 7.74 1xqhA1 ASP 150 HA 0.19 0.21 0.61 -0.75 4.63 4.88 1xqhA1 ASP 150 HB2 0.16 0.07 0.12 -0.04 2.71 3.02 1xqhA1 ASP 150 HB3 0.32 0.06 0.06 -0.04 2.70 3.09 1xqhA1 GLU 151 H 0.19 0.51 -0.34 -0.55 8.60 8.41 1xqhA1 GLU 151 HA 0.17 0.05 0.18 -0.75 4.29 3.94 1xqhA1 GLU 151 HB2 0.10 0.16 -0.07 -0.04 2.09 2.23 1xqhA1 GLU 151 HB3 0.12 -0.07 0.11 -0.04 1.99 2.11 1xqhA1 GLU 151 HG2 0.20 0.04 -0.06 -0.04 2.34 2.47 1xqhA1 GLU 151 HG3 0.14 0.14 -0.33 -0.04 2.34 2.25 1xqhA1 ARG 152 H 0.19 -0.19 -0.35 -0.55 8.46 7.56 1xqhA1 ARG 152 HA 0.12 0.26 0.85 -0.75 4.34 4.81 1xqhA1 ARG 152 HB2 0.09 0.16 -0.17 -0.04 1.90 1.94 1xqhA1 ARG 152 HB3 0.12 -0.11 -0.04 -0.04 1.80 1.73 1xqhA1 ARG 152 HG2 0.09 -0.09 -0.23 -0.04 1.67 1.40 1xqhA1 ARG 152 HG3 0.07 0.11 0.01 -0.04 1.67 1.82 1xqhA1 ARG 152 HD2 0.05 0.05 -0.03 -0.04 3.22 3.25 1xqhA1 ARG 152 HD3 0.06 -0.04 -0.05 -0.04 3.22 3.15 1xqhA1 THR 153 H 0.23 -0.05 0.09 -0.55 8.28 8.01 1xqhA1 THR 153 HA 0.18 0.27 0.69 -0.75 4.39 4.78 1xqhA1 THR 153 HB 0.32 -0.15 0.12 -0.04 4.32 4.57 1xqhA1 THR 153 HG23 0.10 0.02 -0.04 -0.04 1.22 1.27 1xqhA1 ALA 154 H 0.21 0.57 0.39 -0.55 8.40 9.03 1xqhA1 ALA 154 HA 0.17 0.17 1.02 -0.75 4.34 4.95 1xqhA1 ALA 154 HB3 0.12 -0.01 -0.30 -0.04 1.41 1.18 1xqhA1 LEU 155 H 0.10 0.69 0.27 -0.55 8.37 8.89 1xqhA1 LEU 155 HA 0.15 0.28 0.62 -0.75 4.35 4.64 1xqhA1 LEU 155 HB2 0.17 -0.08 0.13 -0.04 1.64 1.83 1xqhA1 LEU 155 HB3 0.12 -0.01 -0.12 -0.04 1.64 1.59 1xqhA1 LEU 155 HG 0.12 -0.04 -0.18 -0.04 1.64 1.50 1xqhA1 LEU 155 HD13 -0.18 -0.01 -0.12 -0.04 0.93 0.58 1xqhA1 LEU 155 HD23 -0.02 0.06 -0.21 -0.04 0.89 0.68 1xqhA1 TYR 156 H 0.16 0.77 0.20 -0.55 8.29 8.87 1xqhA1 TYR 156 HA -0.14 0.27 0.89 -0.75 4.56 4.82 1xqhA1 TYR 156 HB2 -0.49 -0.07 -0.19 -0.04 3.06 2.27 1xqhA1 TYR 156 HB3 -0.12 0.04 0.02 -0.04 2.98 2.88 1xqhA1 TYR 156 HD2 -0.57 -0.03 -0.22 -0.04 7.15 6.30 1xqhA1 TYR 156 HE2 0.03 0.02 -0.10 -0.04 6.85 6.76 1xqhA1 GLY 157 H -0.32 0.75 0.28 -0.55 8.43 8.59 1xqhA1 GLY 157 HA2 -0.24 0.12 0.38 -0.51 4.01 3.77 1xqhA1 GLY 157 HA3 -0.04 0.26 0.94 -0.51 4.01 4.66 1xqhA1 LYS 158 H -0.04 0.41 0.30 -0.55 8.42 8.54 1xqhA1 LYS 158 HA 0.01 0.26 0.79 -0.75 4.32 4.63 1xqhA1 LYS 158 HB2 -0.04 0.01 0.16 -0.04 1.87 1.97 1xqhA1 LYS 158 HB3 -0.06 -0.06 0.22 -0.04 1.79 1.85 1xqhA1 LYS 158 HG2 -0.05 -0.07 -0.25 -0.04 1.46 1.05 1xqhA1 LYS 158 HG3 -0.02 0.06 -0.03 -0.04 1.46 1.43 1xqhA1 LYS 158 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 1xqhA1 LYS 158 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.56 1xqhA1 LYS 158 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.88 1xqhA1 LYS 158 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.82 1xqhA1 PHE 159 H 0.15 0.60 0.46 -0.55 8.34 9.00 1xqhA1 PHE 159 HA -0.06 0.19 0.91 -0.75 4.62 4.91 1xqhA1 PHE 159 HB2 -0.10 -0.03 -0.04 -0.04 3.15 2.93 1xqhA1 PHE 159 HB3 -0.08 -0.04 -0.18 -0.04 3.06 2.72 1xqhA1 PHE 159 HD2 -0.11 0.09 -0.68 -0.04 7.28 6.54 1xqhA1 PHE 159 HE2 -0.09 0.04 -0.27 -0.04 7.38 7.02 1xqhA1 PHE 159 HZ -0.03 -0.03 -0.12 -0.04 7.32 7.10 1xqhA1 ILE 160 H 0.02 0.67 0.21 -0.55 8.25 8.59 1xqhA1 ILE 160 HA 0.01 0.04 0.85 -0.75 4.18 4.33 1xqhA1 ILE 160 HB -0.02 0.05 0.11 -0.04 1.89 1.99 1xqhA1 ILE 160 HG12 -0.01 -0.00 0.02 -0.04 1.49 1.46 1xqhA1 ILE 160 HG13 -0.01 -0.04 -0.45 -0.04 1.21 0.67 1xqhA1 ILE 160 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.77 1xqhA1 ILE 160 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.78 1xqhA1 ASP 161 H 0.00 0.11 -0.21 -0.55 8.40 7.75 1xqhA1 ASP 161 HA -0.01 -0.12 0.20 -0.75 4.63 3.94 1xqhA1 ASP 161 HB2 -0.02 -0.04 -0.11 -0.04 2.71 2.50 1xqhA1 ASP 161 HB3 -0.03 0.15 0.03 -0.04 2.70 2.82 1xqhA1 GLY 162 H 0.04 0.55 -0.21 -0.55 8.43 8.26 1xqhA1 GLY 162 HA2 0.05 0.00 0.21 -0.51 4.01 3.77 1xqhA1 GLY 162 HA3 0.01 0.08 0.36 -0.51 4.01 3.94 1xqhA1 GLU 163 H 0.01 0.48 -0.56 -0.55 8.60 7.98 1xqhA1 GLU 163 HA -0.18 0.13 0.80 -0.75 4.29 4.28 1xqhA1 GLU 163 HB2 -0.24 0.03 0.03 -0.04 2.09 1.87 1xqhA1 GLU 163 HB3 -0.09 0.10 0.13 -0.04 1.99 2.08 1xqhA1 GLU 163 HG2 -0.06 0.02 -0.30 -0.04 2.34 1.96 1xqhA1 GLU 163 HG3 -0.42 -0.02 0.05 -0.04 2.34 1.91 1xqhA1 MET 164 H -0.18 0.22 0.16 -0.55 8.47 8.12 1xqhA1 MET 164 HA -1.37 0.08 0.45 -0.75 4.52 2.92 1xqhA1 MET 164 HB2 -0.44 0.01 0.00 -0.04 2.15 1.69 1xqhA1 MET 164 HB3 -0.20 0.04 0.07 -0.04 2.03 1.90 1xqhA1 MET 164 HG2 -0.28 0.08 -0.31 -0.04 2.63 2.08 1xqhA1 MET 164 HG3 -0.97 0.03 -0.21 -0.04 2.56 1.37 1xqhA1 MET 164 HE3 -0.09 0.02 -0.57 -0.04 2.10 1.42 1xqhA1 ILE 165 H -0.42 0.59 0.43 -0.55 8.25 8.29 1xqhA1 ILE 165 HA -0.05 0.13 0.90 -0.75 4.18 4.40 1xqhA1 ILE 165 HB -0.11 0.04 -0.01 -0.04 1.89 1.77 1xqhA1 ILE 165 HG12 -0.10 0.03 -0.09 -0.04 1.49 1.29 1xqhA1 ILE 165 HG13 -0.05 -0.05 -0.11 -0.04 1.21 0.96 1xqhA1 ILE 165 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.73 1xqhA1 ILE 165 HD13 -0.02 0.02 -0.14 -0.04 0.88 0.70 1xqhA1 GLU 166 H -0.21 0.43 0.13 -0.55 8.60 8.41 1xqhA1 GLU 166 HA -0.04 0.23 0.65 -0.75 4.29 4.38 1xqhA1 GLU 166 HB2 -0.06 0.06 -0.11 -0.04 2.09 1.94 1xqhA1 GLU 166 HB3 -0.05 -0.15 0.23 -0.04 1.99 1.97 1xqhA1 GLU 166 HG2 -0.02 0.01 -0.15 -0.04 2.34 2.14 1xqhA1 GLU 166 HG3 -0.04 0.04 0.01 -0.04 2.34 2.32 1xqhA1 GLY 167 H -0.01 0.77 0.17 -0.55 8.43 8.81 1xqhA1 GLY 167 HA2 0.05 0.19 0.48 -0.51 4.01 4.22 1xqhA1 GLY 167 HA3 0.05 -0.04 0.08 -0.51 4.01 3.59 1xqhA1 LYS 168 H 0.14 0.72 0.27 -0.55 8.42 8.99 1xqhA1 LYS 168 HA 0.19 0.24 1.01 -0.75 4.32 5.00 1xqhA1 LYS 168 HB2 0.13 0.05 0.16 -0.04 1.87 2.18 1xqhA1 LYS 168 HB3 0.11 0.09 0.08 -0.04 1.79 2.02 1xqhA1 LYS 168 HG2 0.05 0.11 -0.07 -0.04 1.46 1.51 1xqhA1 LYS 168 HG3 0.06 -0.06 -0.17 -0.04 1.46 1.25 1xqhA1 LYS 168 HD2 0.08 -0.02 0.02 -0.04 1.69 1.72 1xqhA1 LYS 168 HD3 0.06 0.06 -0.01 -0.04 1.68 1.74 1xqhA1 LYS 168 HE2 0.02 0.03 -0.05 -0.04 2.99 2.94 1xqhA1 LYS 168 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1xqhA1 LEU 169 H 0.26 0.22 0.17 -0.55 8.37 8.46 1xqhA1 LEU 169 HA 0.17 0.13 0.61 -0.75 4.35 4.51 1xqhA1 LEU 169 HB2 0.27 -0.03 0.15 -0.04 1.64 2.00 1xqhA1 LEU 169 HB3 0.15 0.05 0.14 -0.04 1.64 1.95 1xqhA1 LEU 169 HG 0.11 0.01 -0.11 -0.04 1.64 1.61 1xqhA1 LEU 169 HD13 0.12 0.01 0.10 -0.04 0.93 1.12 1xqhA1 LEU 169 HD23 0.11 0.01 0.00 -0.04 0.89 0.97 1xqhA1 ALA 170 H 0.13 0.61 0.51 -0.55 8.40 9.10 1xqhA1 ALA 170 HA 0.06 0.10 0.91 -0.75 4.34 4.66 1xqhA1 ALA 170 HB3 0.01 -0.02 -0.18 -0.04 1.41 1.18 1xqhA1 THR 171 H 0.07 0.57 0.31 -0.55 8.28 8.68 1xqhA1 THR 171 HA 0.13 0.28 1.01 -0.75 4.39 5.06 1xqhA1 THR 171 HB 0.03 -0.04 0.11 -0.04 4.32 4.38 1xqhA1 THR 171 HG23 0.05 0.01 -0.18 -0.04 1.22 1.07 1xqhA1 LEU 172 H 0.15 0.81 0.20 -0.55 8.37 8.98 1xqhA1 LEU 172 HA -0.26 0.05 0.67 -0.75 4.35 4.05 1xqhA1 LEU 172 HB2 0.17 -0.07 -0.12 -0.04 1.64 1.57 1xqhA1 LEU 172 HB3 0.09 0.08 0.13 -0.04 1.64 1.90 1xqhA1 LEU 172 HG -0.02 0.00 -0.24 -0.04 1.64 1.34 1xqhA1 LEU 172 HD13 -0.56 0.01 -0.12 -0.04 0.93 0.22 1xqhA1 LEU 172 HD23 0.23 0.04 -0.17 -0.04 0.89 0.95 1xqhA1 MET 173 H -0.17 0.52 0.33 -0.55 8.47 8.60 1xqhA1 MET 173 HA -0.00 0.05 0.44 -0.75 4.52 4.25 1xqhA1 MET 173 HB2 -0.00 0.06 0.08 -0.04 2.15 2.25 1xqhA1 MET 173 HB3 0.05 -0.06 -0.01 -0.04 2.03 1.97 1xqhA1 MET 173 HG2 -0.15 0.09 0.02 -0.04 2.63 2.54 1xqhA1 MET 173 HG3 -0.08 -0.04 -0.09 -0.04 2.56 2.31 1xqhA1 MET 173 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.05 1xqhA1 SER 174 H -0.05 0.33 0.15 -0.55 8.46 8.33 1xqhA1 SER 174 HA 0.01 0.12 0.44 -0.75 4.49 4.31 1xqhA1 SER 174 HB2 0.02 -0.02 0.04 -0.04 3.95 3.94 1xqhA1 SER 174 HB3 0.03 0.19 -0.15 -0.04 3.93 3.96 1xqhA1 THR 175 H 0.01 0.28 0.12 -0.55 8.28 8.15 1xqhA1 THR 175 HA 0.07 0.33 0.74 -0.75 4.39 4.77 1xqhA1 THR 175 HB 0.00 -0.02 -0.02 -0.04 4.32 4.25 1xqhA1 THR 175 HG23 0.14 -0.04 -0.50 -0.04 1.22 0.79 1xqhA1 GLU 176 H 0.06 0.77 0.09 -0.55 8.60 8.98 1xqhA1 GLU 176 HA 0.01 0.14 0.93 -0.75 4.29 4.62 1xqhA1 GLU 176 HB2 0.02 0.06 0.04 -0.04 2.09 2.17 1xqhA1 GLU 176 HB3 0.02 0.01 0.00 -0.04 1.99 1.98 1xqhA1 GLU 176 HG2 0.00 0.04 -0.11 -0.04 2.34 2.23 1xqhA1 GLU 176 HG3 -0.00 0.00 -0.05 -0.04 2.34 2.25 1xqhA1 GLU 177 H 0.01 0.19 0.06 -0.55 8.60 8.31 1xqhA1 GLU 177 HA 0.01 0.04 0.32 -0.75 4.29 3.90 1xqhA1 GLU 177 HB2 0.03 0.14 -0.08 -0.04 2.09 2.14 1xqhA1 GLU 177 HB3 0.03 0.03 0.20 -0.04 1.99 2.21 1xqhA1 GLU 177 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 1xqhA1 GLU 177 HG3 0.01 -0.06 -0.08 -0.04 2.34 2.17 1xqhA1 GLY 178 H 0.03 0.06 -0.30 -0.55 8.43 7.68 1xqhA1 GLY 178 HA2 0.12 -0.00 0.17 -0.51 4.01 3.79 1xqhA1 GLY 178 HA3 0.19 0.14 0.35 -0.51 4.01 4.18 1xqhA1 ARG 179 H 0.12 0.47 -0.80 -0.55 8.46 7.69 1xqhA1 ARG 179 HA 0.14 0.16 0.69 -0.75 4.34 4.58 1xqhA1 ARG 179 HB2 0.06 -0.02 0.16 -0.04 1.90 2.06 1xqhA1 ARG 179 HB3 0.06 0.01 0.00 -0.04 1.80 1.84 1xqhA1 ARG 179 HG2 0.07 -0.05 -0.03 -0.04 1.67 1.62 1xqhA1 ARG 179 HG3 0.08 0.21 0.00 -0.04 1.67 1.91 1xqhA1 ARG 179 HD2 0.04 -0.04 0.01 -0.04 3.22 3.18 1xqhA1 ARG 179 HD3 0.04 -0.03 0.02 -0.04 3.22 3.21 1xqhA1 PRO 180 HA 0.01 0.16 0.61 -0.51 4.44 4.70 1xqhA1 PRO 180 HB2 -0.67 -0.02 -0.17 -0.04 2.28 1.38 1xqhA1 PRO 180 HB3 -0.17 0.03 -0.06 -0.04 2.02 1.77 1xqhA1 PRO 180 HG2 -0.08 0.01 -0.03 -0.04 2.03 1.89 1xqhA1 PRO 180 HG3 -0.41 0.07 -0.04 -0.04 2.03 1.60 1xqhA1 PRO 180 HD2 0.02 0.04 0.18 -0.04 3.68 3.88 1xqhA1 PRO 180 HD3 0.08 0.38 0.34 -0.04 3.65 4.41 1xqhA1 HIS 181 H -0.13 0.67 0.31 -0.55 8.41 8.71 1xqhA1 HIS 181 HA -0.10 0.19 0.93 -0.75 4.63 4.89 1xqhA1 HIS 181 HB2 -0.05 0.02 -0.02 -0.04 3.26 3.17 1xqhA1 HIS 181 HB3 -0.08 -0.07 0.15 -0.04 3.20 3.16 1xqhA1 HIS 181 HD2 -0.03 -0.05 -0.11 -0.04 6.97 6.74 1xqhA1 HIS 181 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.69 1xqhA1 PHE 182 H -0.17 0.19 0.06 -0.55 8.34 7.87 1xqhA1 PHE 182 HA -0.28 0.30 1.08 -0.75 4.62 4.97 1xqhA1 PHE 182 HB2 -0.86 -0.02 -0.05 -0.04 3.15 2.18 1xqhA1 PHE 182 HB3 -0.44 -0.00 -0.11 -0.04 3.06 2.47 1xqhA1 PHE 182 HD2 -0.11 0.03 -0.34 -0.04 7.28 6.83 1xqhA1 PHE 182 HE2 -0.02 0.03 -0.25 -0.04 7.38 7.10 1xqhA1 PHE 182 HZ -0.17 0.01 -0.23 -0.04 7.32 6.89 1xqhA1 GLU 183 H -0.08 0.50 0.31 -0.55 8.60 8.79 1xqhA1 GLU 183 HA -0.13 0.10 0.65 -0.75 4.29 4.16 1xqhA1 GLU 183 HB2 -0.04 0.02 0.13 -0.04 2.09 2.16 1xqhA1 GLU 183 HB3 -0.17 0.01 -0.07 -0.04 1.99 1.71 1xqhA1 GLU 183 HG2 -0.05 -0.02 0.06 -0.04 2.34 2.29 1xqhA1 GLU 183 HG3 -0.01 0.08 -0.11 -0.04 2.34 2.26 1xqhA1 LEU 184 H -0.03 0.10 0.10 -0.55 8.37 7.99 1xqhA1 LEU 184 HA 0.03 0.09 0.65 -0.75 4.35 4.36 1xqhA1 LEU 184 HB2 0.03 -0.08 0.10 -0.04 1.64 1.65 1xqhA1 LEU 184 HB3 0.05 0.21 0.04 -0.04 1.64 1.91 1xqhA1 LEU 184 HG 0.03 -0.09 0.03 -0.04 1.64 1.58 1xqhA1 LEU 184 HD13 0.08 0.00 0.01 -0.04 0.93 0.98 1xqhA1 LEU 184 HD23 0.12 0.00 -0.07 -0.04 0.89 0.90 1xqhA1 MET 185 H 0.06 0.56 0.29 -0.55 8.47 8.83 1xqhA1 MET 185 HA 0.04 0.07 0.61 -0.75 4.52 4.48 1xqhA1 MET 185 HB2 0.08 -0.00 -0.02 -0.04 2.15 2.17 1xqhA1 MET 185 HB3 0.06 0.06 0.05 -0.04 2.03 2.16 1xqhA1 MET 185 HG2 0.06 -0.07 -0.21 -0.04 2.63 2.37 1xqhA1 MET 185 HG3 0.07 -0.05 -0.12 -0.04 2.56 2.42 1xqhA1 MET 185 HE3 0.04 -0.01 -0.00 -0.04 2.10 2.09 1xqhA1 PRO 186 HA 0.03 0.07 0.48 -0.51 4.44 4.51 1xqhA1 PRO 186 HB2 0.03 -0.00 -0.02 -0.04 2.28 2.25 1xqhA1 PRO 186 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 1xqhA1 PRO 186 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1xqhA1 PRO 186 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1xqhA1 PRO 186 HD2 0.04 0.07 0.19 -0.04 3.68 3.94 1xqhA1 PRO 186 HD3 0.03 0.16 0.23 -0.04 3.65 4.03 1xqhA1 GLY 187 H 0.03 0.09 0.18 -0.55 8.43 8.18 1xqhA1 GLY 187 HA2 0.02 -0.03 0.35 -0.51 4.01 3.85 1xqhA1 GLY 187 HA3 0.04 0.19 0.89 -0.51 4.01 4.61 1xqhA1 ASN 188 H 0.01 0.07 0.19 -0.55 8.53 8.25 1xqhA1 ASN 188 HA 0.01 0.27 0.88 -0.75 4.76 5.16 1xqhA1 ASN 188 HB2 -0.01 -0.03 0.05 -0.04 2.88 2.86 1xqhA1 ASN 188 HB3 -0.01 0.02 0.14 -0.04 2.79 2.90 1xqhA1 ASN 188 HD21 0.01 0.01 -0.05 -0.04 7.03 6.95 1xqhA1 ASN 188 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.67 1xqhA1 SER 189 H -0.00 0.01 0.08 -0.55 8.46 8.00 1xqhA1 SER 189 HA -0.13 0.04 0.49 -0.75 4.49 4.14 1xqhA1 SER 189 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 1xqhA1 SER 189 HB3 -0.35 0.09 -0.01 -0.04 3.93 3.61 1xqhA1 VAL 190 H -0.26 0.18 0.28 -0.55 8.24 7.88 1xqhA1 VAL 190 HA -0.10 0.30 0.98 -0.75 4.13 4.56 1xqhA1 VAL 190 HB -0.04 -0.02 0.02 -0.04 2.12 2.04 1xqhA1 VAL 190 HG13 -0.04 0.05 -0.18 -0.04 0.97 0.76 1xqhA1 VAL 190 HG23 -0.08 -0.02 -0.02 -0.04 0.95 0.79 1xqhA1 TYR 191 H 0.11 0.61 0.32 -0.55 8.29 8.78 1xqhA1 TYR 191 HA 0.03 0.18 0.92 -0.75 4.56 4.93 1xqhA1 TYR 191 HB2 -0.02 -0.07 -0.06 -0.04 3.06 2.87 1xqhA1 TYR 191 HB3 -0.08 -0.01 -0.01 -0.04 2.98 2.84 1xqhA1 TYR 191 HD2 0.01 0.11 -0.09 -0.04 7.15 7.14 1xqhA1 TYR 191 HE2 0.06 0.11 -0.06 -0.04 6.85 6.92 1xqhA1 HIS 192 H -0.09 0.26 0.14 -0.55 8.41 8.17 1xqhA1 HIS 192 HA -0.09 0.04 0.42 -0.75 4.63 4.25 1xqhA1 HIS 192 HB2 -0.05 0.11 0.15 -0.04 3.26 3.44 1xqhA1 HIS 192 HB3 -0.06 0.15 -0.21 -0.04 3.20 3.03 1xqhA1 HIS 192 HD2 -0.03 0.21 -0.05 -0.04 6.97 7.05 1xqhA1 HIS 192 HE1 -0.04 -0.05 -0.06 -0.04 7.75 7.56 1xqhA1 PHE 193 H 0.11 0.68 0.29 -0.55 8.34 8.87 1xqhA1 PHE 193 HA -0.17 0.11 0.76 -0.75 4.62 4.56 1xqhA1 PHE 193 HB2 -0.11 -0.11 0.28 -0.04 3.15 3.17 1xqhA1 PHE 193 HB3 -0.05 0.00 0.21 -0.04 3.06 3.17 1xqhA1 PHE 193 HD2 -0.06 0.09 -0.07 -0.04 7.28 7.19 1xqhA1 PHE 193 HE2 -0.03 -0.03 -0.07 -0.04 7.38 7.21 1xqhA1 PHE 193 HZ -0.02 0.00 -0.02 -0.04 7.32 7.25 1xqhA1 ASP 194 H -0.57 0.79 0.28 -0.55 8.40 8.35 1xqhA1 ASP 194 HA -0.31 0.08 0.70 -0.75 4.63 4.36 1xqhA1 ASP 194 HB2 -0.72 0.07 -0.26 -0.04 2.71 1.76 1xqhA1 ASP 194 HB3 -0.35 0.00 0.13 -0.04 2.70 2.43 1xqhA1 LYS 195 H -0.91 0.05 -0.02 -0.55 8.42 6.99 1xqhA1 LYS 195 HA -0.25 0.11 0.40 -0.75 4.32 3.82 1xqhA1 LYS 195 HB2 -0.70 -0.08 0.05 -0.04 1.87 1.10 1xqhA1 LYS 195 HB3 -0.24 -0.05 0.06 -0.04 1.79 1.52 1xqhA1 LYS 195 HG2 -0.07 0.23 0.04 -0.04 1.46 1.62 1xqhA1 LYS 195 HG3 -0.05 0.12 0.10 -0.04 1.46 1.59 1xqhA1 LYS 195 HD2 0.18 -0.07 0.02 -0.04 1.69 1.78 1xqhA1 LYS 195 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 1xqhA1 LYS 195 HE2 0.02 0.03 0.04 -0.04 2.99 3.04 1xqhA1 LYS 195 HE3 0.06 0.04 0.09 -0.04 2.99 3.14 1xqhA1 SER 196 H -0.08 0.12 0.26 -0.55 8.46 8.22 1xqhA1 SER 196 HA -0.09 0.09 0.53 -0.75 4.49 4.27 1xqhA1 SER 196 HB2 -0.12 -0.04 0.19 -0.04 3.95 3.95 1xqhA1 SER 196 HB3 -0.09 0.06 0.20 -0.04 3.93 4.06 1xqhA1 THR 197 H -0.08 0.39 0.30 -0.55 8.28 8.35 1xqhA1 THR 197 HA -0.05 0.27 0.90 -0.75 4.39 4.77 1xqhA1 THR 197 HB -0.03 -0.05 0.23 -0.04 4.32 4.42 1xqhA1 THR 197 HG23 -0.04 0.06 -0.10 -0.04 1.22 1.10 1xqhA1 SER 198 H -0.04 0.16 0.21 -0.55 8.46 8.25 1xqhA1 SER 198 HA -0.05 0.32 0.56 -0.75 4.49 4.56 1xqhA1 SER 198 HB2 -0.03 -0.01 0.13 -0.04 3.95 3.99 1xqhA1 SER 198 HB3 -0.03 0.06 0.22 -0.04 3.93 4.14 1xqhA1 SER 199 H -0.04 -0.02 -0.25 -0.55 8.46 7.60 1xqhA1 SER 199 HA -0.03 0.26 0.86 -0.75 4.49 4.83 1xqhA1 SER 199 HB2 -0.00 0.03 0.15 -0.04 3.95 4.09 1xqhA1 SER 199 HB3 -0.02 0.01 -0.20 -0.04 3.93 3.68 1xqhA1 CYS 200 H -0.07 0.15 -0.14 -0.55 8.50 7.89 1xqhA1 CYS 200 HA -0.07 0.18 0.63 -0.75 4.58 4.57 1xqhA1 CYS 200 HB2 -0.03 0.07 -0.03 -0.04 2.97 2.94 1xqhA1 CYS 200 HB3 -0.05 -0.06 0.10 -0.04 2.97 2.92 1xqhA1 ILE 201 H -0.31 0.19 0.05 -0.55 8.25 7.63 1xqhA1 ILE 201 HA -0.24 0.12 0.45 -0.75 4.18 3.75 1xqhA1 ILE 201 HB -0.66 -0.00 0.05 -0.04 1.89 1.23 1xqhA1 ILE 201 HG12 -0.58 -0.00 -0.14 -0.04 1.49 0.72 1xqhA1 ILE 201 HG13 -0.43 -0.07 -0.04 -0.04 1.21 0.64 1xqhA1 ILE 201 HG23 -0.87 0.01 -0.03 -0.04 0.93 -0.00 1xqhA1 ILE 201 HD13 -1.10 0.03 -0.01 -0.04 0.88 -0.25 1xqhA1 SER 202 H -0.14 0.18 -0.03 -0.55 8.46 7.92 1xqhA1 SER 202 HA -0.02 0.24 0.39 -0.75 4.49 4.34 1xqhA1 SER 202 HB2 0.17 0.24 -0.14 -0.04 3.95 4.18 1xqhA1 SER 202 HB3 0.12 -0.07 -0.26 -0.04 3.93 3.68 1xqhA1 THR 203 H -0.01 0.26 0.09 -0.55 8.28 8.06 1xqhA1 THR 203 HA 0.02 0.14 0.73 -0.75 4.39 4.52 1xqhA1 THR 203 HB 0.09 0.03 -0.01 -0.04 4.32 4.39 1xqhA1 THR 203 HG23 0.05 0.00 0.07 -0.04 1.22 1.30 1xqhA1 ASN 204 H 0.04 0.09 -0.20 -0.55 8.53 7.91 1xqhA1 ASN 204 HA 0.04 0.19 0.72 -0.75 4.76 4.95 1xqhA1 ASN 204 HB2 0.03 0.04 0.17 -0.04 2.88 3.08 1xqhA1 ASN 204 HB3 0.03 -0.01 0.14 -0.04 2.79 2.90 1xqhA1 ASN 204 HD21 0.20 0.05 -0.09 -0.04 7.03 7.15 1xqhA1 ASN 204 HD22 0.09 -0.01 -0.04 -0.04 7.74 7.73 1xqhA1 ALA 205 H 0.07 0.27 -0.15 -0.55 8.40 8.05 1xqhA1 ALA 205 HA 0.16 0.02 0.33 -0.75 4.34 4.09 1xqhA1 ALA 205 HB3 0.20 0.05 0.12 -0.04 1.41 1.73 1xqhA1 LEU 206 H 0.04 0.05 -0.40 -0.55 8.37 7.51 1xqhA1 LEU 206 HA -0.01 0.11 0.67 -0.75 4.35 4.37 1xqhA1 LEU 206 HB2 0.03 -0.03 -0.04 -0.04 1.64 1.55 1xqhA1 LEU 206 HB3 0.03 0.03 0.08 -0.04 1.64 1.74 1xqhA1 LEU 206 HG 0.07 -0.06 -0.19 -0.04 1.64 1.42 1xqhA1 LEU 206 HD13 0.05 0.01 -0.02 -0.04 0.93 0.92 1xqhA1 LEU 206 HD23 0.06 0.02 -0.40 -0.04 0.89 0.53 1xqhA1 LEU 207 H 0.02 0.37 -0.35 -0.55 8.37 7.87 1xqhA1 LEU 207 HA 0.04 0.14 0.75 -0.75 4.35 4.53 1xqhA1 LEU 207 HB2 0.01 -0.09 0.07 -0.04 1.64 1.59 1xqhA1 LEU 207 HB3 0.05 0.08 0.21 -0.04 1.64 1.94 1xqhA1 LEU 207 HG 0.18 0.13 -0.18 -0.04 1.64 1.73 1xqhA1 LEU 207 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.86 1xqhA1 LEU 207 HD23 -0.13 -0.02 0.06 -0.04 0.89 0.77 1xqhA1 PRO 208 HA 0.06 0.20 0.36 -0.51 4.44 4.55 1xqhA1 PRO 208 HB2 0.09 -0.03 -0.15 -0.04 2.28 2.15 1xqhA1 PRO 208 HB3 0.05 0.09 0.05 -0.04 2.02 2.17 1xqhA1 PRO 208 HG2 0.06 -0.01 0.02 -0.04 2.03 2.05 1xqhA1 PRO 208 HG3 0.03 0.08 -0.02 -0.04 2.03 2.08 1xqhA1 PRO 208 HD2 0.08 0.01 0.15 -0.04 3.68 3.88 1xqhA1 PRO 208 HD3 0.04 0.41 0.29 -0.04 3.65 4.35 1xqhA1 ASP 209 H 0.16 0.22 0.19 -0.55 8.40 8.43 1xqhA1 ASP 209 HA 0.14 0.19 0.81 -0.75 4.63 5.02 1xqhA1 ASP 209 HB2 0.36 0.23 0.22 -0.04 2.71 3.48 1xqhA1 ASP 209 HB3 0.34 -0.09 0.24 -0.04 2.70 3.15 1xqhA1 PRO 210 HA 0.07 0.14 0.36 -0.51 4.44 4.50 1xqhA1 PRO 210 HB2 0.04 0.05 -0.01 -0.04 2.28 2.31 1xqhA1 PRO 210 HB3 0.12 0.09 0.06 -0.04 2.02 2.25 1xqhA1 PRO 210 HG2 -0.03 -0.07 0.05 -0.04 2.03 1.95 1xqhA1 PRO 210 HG3 -0.18 0.09 0.03 -0.04 2.03 1.93 1xqhA1 PRO 210 HD2 -0.06 0.02 0.22 -0.04 3.68 3.82 1xqhA1 PRO 210 HD3 -0.09 0.34 0.19 -0.04 3.65 4.05 1xqhA1 TYR 211 H -0.05 0.09 -0.13 -0.55 8.29 7.64 1xqhA1 TYR 211 HA -0.21 0.14 0.44 -0.75 4.56 4.17 1xqhA1 TYR 211 HB2 -1.49 -0.01 0.04 -0.04 3.06 1.55 1xqhA1 TYR 211 HB3 -0.43 -0.07 0.04 -0.04 2.98 2.49 1xqhA1 TYR 211 HD2 -0.11 -0.06 -0.19 -0.04 7.15 6.76 1xqhA1 TYR 211 HE2 -0.01 -0.03 -0.20 -0.04 6.85 6.56 1xqhA1 GLU 212 H 0.26 -0.00 -0.21 -0.55 8.60 8.11 1xqhA1 GLU 212 HA -0.06 0.25 0.45 -0.75 4.29 4.17 1xqhA1 GLU 212 HB2 0.26 -0.12 0.12 -0.04 2.09 2.30 1xqhA1 GLU 212 HB3 0.16 0.14 0.12 -0.04 1.99 2.37 1xqhA1 GLU 212 HG2 0.01 0.11 -0.08 -0.04 2.34 2.34 1xqhA1 GLU 212 HG3 -0.08 0.11 0.23 -0.04 2.34 2.56 1xqhA1 SER 213 H 0.05 0.41 -0.22 -0.55 8.46 8.15 1xqhA1 SER 213 HA 0.03 0.09 0.40 -0.75 4.49 4.25 1xqhA1 SER 213 HB2 0.05 -0.04 0.05 -0.04 3.95 3.96 1xqhA1 SER 213 HB3 0.05 0.06 0.13 -0.04 3.93 4.12 1xqhA1 GLU 214 H -0.08 0.26 -0.44 -0.55 8.60 7.79 1xqhA1 GLU 214 HA -0.03 0.11 0.63 -0.75 4.29 4.25 1xqhA1 GLU 214 HB2 -0.16 0.08 0.09 -0.04 2.09 2.06 1xqhA1 GLU 214 HB3 -0.08 -0.05 0.12 -0.04 1.99 1.94 1xqhA1 GLU 214 HG2 -0.03 0.12 0.03 -0.04 2.34 2.43 1xqhA1 GLU 214 HG3 -0.04 -0.08 0.03 -0.04 2.34 2.21 1xqhA1 ARG 215 H -0.08 0.44 -0.26 -0.55 8.46 8.00 1xqhA1 ARG 215 HA -0.06 0.12 1.03 -0.75 4.34 4.67 1xqhA1 ARG 215 HB2 -0.23 0.14 0.18 -0.04 1.90 1.95 1xqhA1 ARG 215 HB3 -0.13 -0.07 0.04 -0.04 1.80 1.60 1xqhA1 ARG 215 HG2 -0.15 -0.07 -0.02 -0.04 1.67 1.40 1xqhA1 ARG 215 HG3 -0.24 0.00 -0.25 -0.04 1.67 1.14 1xqhA1 ARG 215 HD2 -0.45 0.08 0.05 -0.04 3.22 2.86 1xqhA1 ARG 215 HD3 -0.33 -0.05 -0.02 -0.04 3.22 2.78 1xqhA1 VAL 216 H -0.01 0.51 0.27 -0.55 8.24 8.46 1xqhA1 VAL 216 HA 0.02 0.26 1.15 -0.75 4.13 4.80 1xqhA1 VAL 216 HB -0.08 -0.03 0.03 -0.04 2.12 2.01 1xqhA1 VAL 216 HG13 -0.08 -0.03 -0.31 -0.04 0.97 0.51 1xqhA1 VAL 216 HG23 -0.05 -0.00 -0.07 -0.04 0.95 0.79 1xqhA1 TYR 217 H -0.17 0.58 0.35 -0.55 8.29 8.49 1xqhA1 TYR 217 HA 0.01 0.12 0.63 -0.75 4.56 4.56 1xqhA1 TYR 217 HB2 0.00 0.00 0.08 -0.04 3.06 3.10 1xqhA1 TYR 217 HB3 0.00 0.10 -0.11 -0.04 2.98 2.93 1xqhA1 TYR 217 HD2 -0.01 0.06 -0.42 -0.04 7.15 6.74 1xqhA1 TYR 217 HE2 -0.17 0.07 -0.23 -0.04 6.85 6.47 1xqhA1 VAL 218 H 0.15 0.16 0.18 -0.55 8.24 8.18 1xqhA1 VAL 218 HA 0.07 0.35 1.04 -0.75 4.13 4.84 1xqhA1 VAL 218 HB 0.06 -0.06 0.15 -0.04 2.12 2.23 1xqhA1 VAL 218 HG13 0.04 0.02 -0.02 -0.04 0.97 0.96 1xqhA1 VAL 218 HG23 -0.02 0.00 -0.04 -0.04 0.95 0.84 1xqhA1 ALA 219 H 0.23 0.60 0.30 -0.55 8.40 8.99 1xqhA1 ALA 219 HA 0.07 0.06 0.46 -0.75 4.34 4.18 1xqhA1 ALA 219 HB3 -0.14 0.02 -0.06 -0.04 1.41 1.19 1xqhA1 GLU 220 H 0.01 0.10 0.11 -0.55 8.60 8.28 1xqhA1 GLU 220 HA 0.06 0.04 0.48 -0.75 4.29 4.11 1xqhA1 GLU 220 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 1xqhA1 GLU 220 HB3 0.01 -0.02 0.10 -0.04 1.99 2.04 1xqhA1 GLU 220 HG2 0.04 0.29 -0.19 -0.04 2.34 2.43 1xqhA1 GLU 220 HG3 0.03 0.01 0.05 -0.04 2.34 2.38 1xqhA1 SER 221 H 0.07 0.55 0.33 -0.55 8.46 8.86 1xqhA1 SER 221 HA 0.25 0.02 0.49 -0.75 4.49 4.49 1xqhA1 SER 221 HB2 -0.02 0.16 -0.33 -0.04 3.95 3.72 1xqhA1 SER 221 HB3 -0.01 0.09 -0.12 -0.04 3.93 3.86 1xqhA1 LEU 222 H 0.12 0.12 0.12 -0.55 8.37 8.19 1xqhA1 LEU 222 HA 0.07 0.14 0.51 -0.75 4.35 4.31 1xqhA1 LEU 222 HB2 0.05 -0.03 0.06 -0.04 1.64 1.68 1xqhA1 LEU 222 HB3 0.05 -0.00 0.06 -0.04 1.64 1.71 1xqhA1 LEU 222 HG 0.32 0.01 0.03 -0.04 1.64 1.96 1xqhA1 LEU 222 HD13 0.10 0.00 0.03 -0.04 0.93 1.03 1xqhA1 LEU 222 HD23 0.07 0.02 -0.03 -0.04 0.89 0.90 1xqhA1 ILE 223 H -0.01 0.00 -0.26 -0.55 8.25 7.43 1xqhA1 ILE 223 HA -0.01 0.07 0.54 -0.75 4.18 4.01 1xqhA1 ILE 223 HB -0.07 -0.01 0.02 -0.04 1.89 1.79 1xqhA1 ILE 223 HG12 -0.06 0.04 -0.03 -0.04 1.49 1.40 1xqhA1 ILE 223 HG13 -0.07 -0.14 -0.02 -0.04 1.21 0.94 1xqhA1 ILE 223 HG23 -0.05 0.05 -0.12 -0.04 0.93 0.77 1xqhA1 ILE 223 HD13 -0.13 0.02 -0.02 -0.04 0.88 0.71 1xqhA1 SER 224 H -0.00 0.13 0.14 -0.55 8.46 8.17 1xqhA1 SER 224 HA 0.00 0.02 0.32 -0.75 4.49 4.07 1xqhA1 SER 224 HB2 0.01 0.05 0.13 -0.04 3.95 4.09 1xqhA1 SER 224 HB3 0.01 -0.01 0.12 -0.04 3.93 4.02 1xqhA1 SER 225 H -0.01 0.13 0.19 -0.55 8.46 8.22 1xqhA1 SER 225 HA -0.02 -0.03 0.37 -0.75 4.49 4.06 1xqhA1 SER 225 HB2 -0.01 0.19 -0.13 -0.04 3.95 3.96 1xqhA1 SER 225 HB3 -0.01 -0.03 0.19 -0.04 3.93 4.04 1xqhA1 ALA 226 H -0.05 0.34 -0.22 -0.55 8.40 7.93 1xqhA1 ALA 226 HA -0.18 0.15 0.81 -0.75 4.34 4.36 1xqhA1 ALA 226 HB3 -0.14 0.02 -0.04 -0.04 1.41 1.21 1xqhA1 GLY 227 H -0.04 -0.03 -0.19 -0.55 8.43 7.63 1xqhA1 GLY 227 HA2 -0.01 -0.04 0.31 -0.51 4.01 3.77 1xqhA1 GLY 227 HA3 -0.02 0.07 0.42 -0.51 4.01 3.97 1xqhA1 GLU 228 H 0.01 0.09 0.23 -0.55 8.60 8.39 1xqhA1 GLU 228 HA 0.05 -0.00 0.69 -0.75 4.29 4.27 1xqhA1 GLU 228 HB2 0.02 0.03 0.12 -0.04 2.09 2.22 1xqhA1 GLU 228 HB3 0.04 0.09 0.09 -0.04 1.99 2.17 1xqhA1 GLU 228 HG2 0.05 -0.03 -0.13 -0.04 2.34 2.18 1xqhA1 GLU 228 HG3 0.04 -0.08 0.02 -0.04 2.34 2.28 1xqhA1 GLY 229 H 0.14 0.82 0.39 -0.55 8.43 9.23 1xqhA1 GLY 229 HA2 -0.10 0.40 0.94 -0.51 4.01 4.74 1xqhA1 GLY 229 HA3 -0.15 -0.13 0.39 -0.51 4.01 3.61 1xqhA1 LEU 230 H -0.32 0.17 0.26 -0.55 8.37 7.94 1xqhA1 LEU 230 HA -0.12 0.22 0.90 -0.75 4.35 4.60 1xqhA1 LEU 230 HB2 -0.15 -0.01 -0.39 -0.04 1.64 1.05 1xqhA1 LEU 230 HB3 -0.19 0.00 0.06 -0.04 1.64 1.47 1xqhA1 LEU 230 HG -0.15 0.04 -0.21 -0.04 1.64 1.29 1xqhA1 LEU 230 HD13 -0.10 0.05 -0.16 -0.04 0.93 0.67 1xqhA1 LEU 230 HD23 -0.10 -0.02 -0.21 -0.04 0.89 0.52 1xqhA1 PHE 231 H -0.21 0.71 0.37 -0.55 8.34 8.65 1xqhA1 PHE 231 HA -0.25 0.13 1.06 -0.75 4.62 4.81 1xqhA1 PHE 231 HB2 -1.67 -0.01 -0.10 -0.04 3.15 1.32 1xqhA1 PHE 231 HB3 -0.47 0.09 -0.20 -0.04 3.06 2.45 1xqhA1 PHE 231 HD2 -0.22 0.11 -0.42 -0.04 7.28 6.71 1xqhA1 PHE 231 HE2 -0.06 0.03 -0.24 -0.04 7.38 7.06 1xqhA1 PHE 231 HZ -0.05 -0.02 -0.02 -0.04 7.32 7.20 1xqhA1 SER 232 H -0.02 0.63 0.24 -0.55 8.46 8.75 1xqhA1 SER 232 HA -0.02 0.28 0.90 -0.75 4.49 4.90 1xqhA1 SER 232 HB2 0.01 0.02 0.12 -0.04 3.95 4.06 1xqhA1 SER 232 HB3 -0.03 -0.04 0.11 -0.04 3.93 3.93 1xqhA1 LYS 233 H 0.07 0.85 0.26 -0.55 8.42 9.05 1xqhA1 LYS 233 HA 0.23 0.06 0.71 -0.75 4.32 4.57 1xqhA1 LYS 233 HB2 0.06 0.08 -0.24 -0.04 1.87 1.73 1xqhA1 LYS 233 HB3 0.04 -0.01 -0.08 -0.04 1.79 1.70 1xqhA1 LYS 233 HG2 0.05 -0.07 -0.10 -0.04 1.46 1.30 1xqhA1 LYS 233 HG3 0.31 -0.03 -0.41 -0.04 1.46 1.29 1xqhA1 LYS 233 HD2 0.02 0.07 -0.38 -0.04 1.69 1.37 1xqhA1 LYS 233 HD3 -0.00 -0.08 -0.08 -0.04 1.68 1.47 1xqhA1 LYS 233 HE2 0.03 -0.14 -0.12 -0.04 2.99 2.72 1xqhA1 LYS 233 HE3 0.07 0.22 -0.09 -0.04 2.99 3.15 1xqhA1 VAL 234 H 0.03 0.18 0.05 -0.55 8.24 7.95 1xqhA1 VAL 234 HA 0.01 0.17 0.98 -0.75 4.13 4.54 1xqhA1 VAL 234 HB -0.01 0.07 -0.01 -0.04 2.12 2.13 1xqhA1 VAL 234 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 1xqhA1 VAL 234 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.82 1xqhA1 ALA 235 H 0.01 0.15 0.16 -0.55 8.40 8.17 1xqhA1 ALA 235 HA 0.01 0.31 0.91 -0.75 4.34 4.82 1xqhA1 ALA 235 HB3 0.01 -0.03 0.16 -0.04 1.41 1.51 1xqhA1 VAL 236 H 0.00 0.51 0.32 -0.55 8.24 8.52 1xqhA1 VAL 236 HA 0.01 0.15 0.81 -0.75 4.13 4.34 1xqhA1 VAL 236 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 1xqhA1 VAL 236 HG13 -0.01 -0.01 -0.27 -0.04 0.97 0.64 1xqhA1 VAL 236 HG23 -0.00 0.03 -0.08 -0.04 0.95 0.85 1xqhA1 GLY 237 H 0.02 0.12 0.09 -0.55 8.43 8.11 1xqhA1 GLY 237 HA2 0.01 0.05 0.60 -0.51 4.01 4.16 1xqhA1 GLY 237 HA3 0.02 0.07 0.32 -0.51 4.01 3.91 1xqhA1 PRO 238 HA 0.01 0.09 -0.02 -0.51 4.44 4.01 1xqhA1 PRO 238 HB2 0.02 0.08 -0.16 -0.04 2.28 2.18 1xqhA1 PRO 238 HB3 0.01 0.15 -0.09 -0.04 2.02 2.06 1xqhA1 PRO 238 HG2 0.01 0.07 0.05 -0.04 2.03 2.12 1xqhA1 PRO 238 HG3 0.01 -0.07 0.10 -0.04 2.03 2.03 1xqhA1 PRO 238 HD2 0.02 0.14 0.13 -0.04 3.68 3.93 1xqhA1 PRO 238 HD3 0.01 0.07 0.21 -0.04 3.65 3.90 1xqhA1 ASN 239 H 0.03 0.40 -0.08 -0.55 8.53 8.33 1xqhA1 ASN 239 HA 0.05 0.14 0.26 -0.75 4.76 4.46 1xqhA1 ASN 239 HB2 0.05 0.16 -0.11 -0.04 2.88 2.94 1xqhA1 ASN 239 HB3 0.06 -0.03 0.13 -0.04 2.79 2.91 1xqhA1 ASN 239 HD21 0.03 -0.01 -0.10 -0.04 7.03 6.91 1xqhA1 ASN 239 HD22 0.03 0.04 -0.20 -0.04 7.74 7.56 1xqhA1 THR 240 H 0.04 0.11 -0.23 -0.55 8.28 7.65 1xqhA1 THR 240 HA 0.10 0.16 0.70 -0.75 4.39 4.60 1xqhA1 THR 240 HB 0.03 -0.06 0.02 -0.04 4.32 4.26 1xqhA1 THR 240 HG23 0.07 0.02 -0.19 -0.04 1.22 1.08 1xqhA1 VAL 241 H 0.17 0.19 0.14 -0.55 8.24 8.20 1xqhA1 VAL 241 HA 0.06 0.12 0.62 -0.75 4.13 4.18 1xqhA1 VAL 241 HB 0.23 -0.04 0.12 -0.04 2.12 2.39 1xqhA1 VAL 241 HG13 -0.17 -0.03 -0.18 -0.04 0.97 0.55 1xqhA1 VAL 241 HG23 0.28 0.03 0.02 -0.04 0.95 1.24 1xqhA1 MET 242 H -0.05 0.67 0.44 -0.55 8.47 8.98 1xqhA1 MET 242 HA -0.07 0.20 0.86 -0.75 4.52 4.76 1xqhA1 MET 242 HB2 -0.07 -0.01 -0.02 -0.04 2.15 2.01 1xqhA1 MET 242 HB3 -0.08 -0.02 -0.11 -0.04 2.03 1.77 1xqhA1 MET 242 HG2 -0.01 0.18 -0.20 -0.04 2.63 2.55 1xqhA1 MET 242 HG3 -0.04 -0.04 -0.12 -0.04 2.56 2.32 1xqhA1 MET 242 HE3 -0.04 -0.00 -0.02 -0.04 2.10 1.99 1xqhA1 SER 243 H -0.24 0.27 0.30 -0.55 8.46 8.24 1xqhA1 SER 243 HA -0.33 0.12 0.77 -0.75 4.49 4.29 1xqhA1 SER 243 HB2 -0.12 0.16 -0.38 -0.04 3.95 3.58 1xqhA1 SER 243 HB3 -0.09 -0.01 -0.11 -0.04 3.93 3.69 1xqhA1 PHE 244 H -0.07 0.10 0.24 -0.55 8.34 8.06 1xqhA1 PHE 244 HA -0.00 0.28 1.11 -0.75 4.62 5.25 1xqhA1 PHE 244 HB2 -0.02 -0.04 0.14 -0.04 3.15 3.19 1xqhA1 PHE 244 HB3 -0.06 0.10 -0.00 -0.04 3.06 3.05 1xqhA1 PHE 244 HD2 -0.04 0.07 -0.02 -0.04 7.28 7.25 1xqhA1 PHE 244 HE2 -0.86 -0.04 -0.11 -0.04 7.38 6.33 1xqhA1 PHE 244 HZ -0.18 0.02 -0.12 -0.04 7.32 6.99 1xqhA1 TYR 245 H 0.25 0.86 0.18 -0.55 8.29 9.03 1xqhA1 TYR 245 HA 0.03 0.01 0.75 -0.75 4.56 4.60 1xqhA1 TYR 245 HB2 0.03 -0.05 -0.25 -0.04 3.06 2.75 1xqhA1 TYR 245 HB3 -0.04 -0.02 0.07 -0.04 2.98 2.96 1xqhA1 TYR 245 HD2 -0.04 0.01 -0.37 -0.04 7.15 6.70 1xqhA1 TYR 245 HE2 -0.11 0.09 -0.23 -0.04 6.85 6.56 1xqhA1 ASN 246 H -0.14 0.07 -0.12 -0.55 8.53 7.80 1xqhA1 ASN 246 HA -0.14 0.19 0.81 -0.75 4.76 4.86 1xqhA1 ASN 246 HB2 -1.16 -0.07 -0.01 -0.04 2.88 1.60 1xqhA1 ASN 246 HB3 -0.58 -0.05 -0.04 -0.04 2.79 2.08 1xqhA1 ASN 246 HD21 -0.10 0.35 0.07 -0.04 7.03 7.31 1xqhA1 ASN 246 HD22 -0.17 -0.13 -0.13 -0.04 7.74 7.27 1xqhA1 GLY 247 H -0.14 0.36 0.22 -0.55 8.43 8.32 1xqhA1 GLY 247 HA2 -0.30 -0.02 0.32 -0.51 4.01 3.49 1xqhA1 GLY 247 HA3 -0.14 0.14 0.36 -0.51 4.01 3.87 1xqhA1 VAL 248 H -0.18 0.33 0.28 -0.55 8.24 8.13 1xqhA1 VAL 248 HA -0.12 0.15 0.53 -0.75 4.13 3.94 1xqhA1 VAL 248 HB -0.08 0.14 -0.06 -0.04 2.12 2.07 1xqhA1 VAL 248 HG13 -0.15 -0.03 -0.17 -0.04 0.97 0.58 1xqhA1 VAL 248 HG23 -0.08 0.02 -0.12 -0.04 0.95 0.73 1xqhA1 ARG 249 H -0.07 0.41 -0.03 -0.55 8.46 8.22 1xqhA1 ARG 249 HA -0.08 0.29 0.85 -0.75 4.34 4.65 1xqhA1 ARG 249 HB2 -0.05 -0.09 -0.02 -0.04 1.90 1.69 1xqhA1 ARG 249 HB3 -0.05 -0.05 -0.05 -0.04 1.80 1.61 1xqhA1 ARG 249 HG2 -0.05 -0.02 -0.10 -0.04 1.67 1.46 1xqhA1 ARG 249 HG3 -0.06 0.08 -0.24 -0.04 1.67 1.41 1xqhA1 ARG 249 HD2 -0.04 0.09 -0.09 -0.04 3.22 3.14 1xqhA1 ARG 249 HD3 -0.02 -0.08 -0.02 -0.04 3.22 3.05 1xqhA1 ILE 250 H -0.10 0.72 0.34 -0.55 8.25 8.65 1xqhA1 ILE 250 HA -0.06 0.15 0.91 -0.75 4.18 4.43 1xqhA1 ILE 250 HB -0.07 -0.13 0.14 -0.04 1.89 1.78 1xqhA1 ILE 250 HG12 -0.10 0.17 -0.09 -0.04 1.49 1.43 1xqhA1 ILE 250 HG13 -0.12 -0.01 -0.25 -0.04 1.21 0.79 1xqhA1 ILE 250 HG23 -0.06 -0.00 -0.22 -0.04 0.93 0.61 1xqhA1 ILE 250 HD13 -0.08 -0.00 -0.15 -0.04 0.88 0.60 1xqhA1 THR 251 H -0.06 0.09 0.18 -0.55 8.28 7.95 1xqhA1 THR 251 HA -0.06 0.36 0.71 -0.75 4.39 4.64 1xqhA1 THR 251 HB 0.01 -0.01 0.17 -0.04 4.32 4.45 1xqhA1 THR 251 HG23 -0.02 0.06 0.06 -0.04 1.22 1.28 1xqhA1 HIS 252 H 0.07 0.28 0.06 -0.55 8.41 8.28 1xqhA1 HIS 252 HA -0.06 0.11 0.41 -0.75 4.63 4.33 1xqhA1 HIS 252 HB2 -0.04 0.00 0.08 -0.04 3.26 3.27 1xqhA1 HIS 252 HB3 -0.05 0.04 -0.02 -0.04 3.20 3.13 1xqhA1 HIS 252 HD2 -0.03 -0.00 -0.31 -0.04 6.97 6.58 1xqhA1 HIS 252 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.62 1xqhA1 GLN 253 H 0.04 0.07 -0.17 -0.55 8.47 7.86 1xqhA1 GLN 253 HA -0.01 0.13 0.33 -0.75 4.36 4.06 1xqhA1 GLN 253 HB2 0.00 0.03 0.07 -0.04 2.15 2.22 1xqhA1 GLN 253 HB3 -0.01 -0.07 0.04 -0.04 2.02 1.95 1xqhA1 GLN 253 HG2 -0.02 0.03 -0.23 -0.04 2.40 2.14 1xqhA1 GLN 253 HG3 -0.02 0.04 -0.00 -0.04 2.39 2.37 1xqhA1 GLN 253 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1xqhA1 GLN 253 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.64 1xqhA1 GLU 254 H -0.04 0.01 -0.26 -0.55 8.60 7.77 1xqhA1 GLU 254 HA -0.05 0.08 0.35 -0.75 4.29 3.91 1xqhA1 GLU 254 HB2 -0.04 -0.10 0.12 -0.04 2.09 2.02 1xqhA1 GLU 254 HB3 -0.07 0.10 0.07 -0.04 1.99 2.05 1xqhA1 GLU 254 HG2 -0.06 0.05 -0.17 -0.04 2.34 2.12 1xqhA1 GLU 254 HG3 -0.04 0.00 0.02 -0.04 2.34 2.27 1xqhA1 VAL 255 H -0.09 0.39 -0.22 -0.55 8.24 7.77 1xqhA1 VAL 255 HA -0.13 0.04 0.31 -0.75 4.13 3.59 1xqhA1 VAL 255 HB -0.13 0.02 0.07 -0.04 2.12 2.03 1xqhA1 VAL 255 HG13 -0.20 0.00 -0.22 -0.04 0.97 0.52 1xqhA1 VAL 255 HG23 -0.14 0.01 -0.12 -0.04 0.95 0.66 1xqhA1 ASP 256 H -0.08 0.76 -0.07 -0.55 8.40 8.46 1xqhA1 ASP 256 HA -0.20 0.05 0.35 -0.75 4.63 4.07 1xqhA1 ASP 256 HB2 -0.04 0.03 0.08 -0.04 2.71 2.74 1xqhA1 ASP 256 HB3 -0.07 -0.05 0.03 -0.04 2.70 2.57 1xqhA1 SER 257 H -0.09 0.31 -0.47 -0.55 8.46 7.66 1xqhA1 SER 257 HA -0.07 0.08 0.54 -0.75 4.49 4.28 1xqhA1 SER 257 HB2 -0.04 -0.11 0.09 -0.04 3.95 3.85 1xqhA1 SER 257 HB3 -0.05 0.05 0.08 -0.04 3.93 3.97 1xqhA1 ARG 258 H -0.13 0.33 -0.29 -0.55 8.46 7.81 1xqhA1 ARG 258 HA -0.07 0.12 0.87 -0.75 4.34 4.50 1xqhA1 ARG 258 HB2 -0.06 -0.18 0.12 -0.04 1.90 1.74 1xqhA1 ARG 258 HB3 -0.07 0.00 0.01 -0.04 1.80 1.71 1xqhA1 ARG 258 HG2 -0.13 0.23 0.11 -0.04 1.67 1.83 1xqhA1 ARG 258 HG3 -0.13 0.03 -0.22 -0.04 1.67 1.31 1xqhA1 ARG 258 HD2 -0.06 -0.09 -0.05 -0.04 3.22 2.98 1xqhA1 ARG 258 HD3 -0.07 0.01 -0.14 -0.04 3.22 2.98 1xqhA1 ASP 259 H -0.04 0.06 0.12 -0.55 8.40 7.99 1xqhA1 ASP 259 HA -0.03 0.13 0.38 -0.75 4.63 4.35 1xqhA1 ASP 259 HB2 0.01 0.09 0.15 -0.04 2.71 2.91 1xqhA1 ASP 259 HB3 0.02 -0.07 0.06 -0.04 2.70 2.67 1xqhA1 TRP 260 H 0.16 0.19 0.16 -0.55 7.97 7.93 1xqhA1 TRP 260 HA -0.04 0.19 0.39 -0.75 4.62 4.41 1xqhA1 TRP 260 HB2 -0.03 -0.03 0.12 -0.04 3.23 3.25 1xqhA1 TRP 260 HB3 -0.02 -0.04 -0.05 -0.04 3.23 3.08 1xqhA1 TRP 260 HD1 -0.08 0.00 -0.05 -0.04 7.22 7.05 1xqhA1 TRP 260 HE1 -0.15 0.02 -0.25 -0.04 10.20 9.77 1xqhA1 TRP 260 HE3 -0.07 -0.11 0.00 -0.04 7.59 7.37 1xqhA1 TRP 260 HZ2 -0.40 0.34 -0.10 -0.04 7.44 7.24 1xqhA1 TRP 260 HZ3 -0.21 0.21 0.05 -0.04 7.13 7.14 1xqhA1 TRP 260 HH2 -1.03 0.02 0.04 -0.04 7.19 6.17 1xqhA1 ALA 261 H 0.17 0.04 -0.36 -0.55 8.40 7.71 1xqhA1 ALA 261 HA 0.18 0.08 0.32 -0.75 4.34 4.16 1xqhA1 ALA 261 HB3 0.09 0.01 0.04 -0.04 1.41 1.51 1xqhA1 LEU 262 H 0.05 0.57 -0.47 -0.55 8.37 7.97 1xqhA1 LEU 262 HA 0.04 0.12 0.81 -0.75 4.35 4.57 1xqhA1 LEU 262 HB2 -0.03 0.16 -0.00 -0.04 1.64 1.73 1xqhA1 LEU 262 HB3 -0.02 -0.03 0.12 -0.04 1.64 1.67 1xqhA1 LEU 262 HG 0.01 -0.10 -0.12 -0.04 1.64 1.38 1xqhA1 LEU 262 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1xqhA1 LEU 262 HD23 0.01 0.02 -0.02 -0.04 0.89 0.85 1xqhA1 ASN 263 H 0.14 0.59 -0.28 -0.55 8.53 8.42 1xqhA1 ASN 263 HA 0.01 0.10 0.81 -0.75 4.76 4.92 1xqhA1 ASN 263 HB2 -0.17 0.02 0.11 -0.04 2.88 2.79 1xqhA1 ASN 263 HB3 -0.24 -0.01 0.15 -0.04 2.79 2.66 1xqhA1 ASN 263 HD21 -0.34 0.34 -0.10 -0.04 7.03 6.89 1xqhA1 ASN 263 HD22 -0.76 -0.10 -0.21 -0.04 7.74 6.64 1xqhA1 GLY 264 H 0.16 0.14 -0.25 -0.55 8.43 7.93 1xqhA1 GLY 264 HA2 0.37 0.07 0.49 -0.51 4.01 4.43 1xqhA1 GLY 264 HA3 0.21 0.02 0.29 -0.51 4.01 4.02 1xqhA1 ASN 265 H 0.10 0.01 -0.19 -0.55 8.53 7.90 1xqhA1 ASN 265 HA 0.14 0.32 0.77 -0.75 4.76 5.24 1xqhA1 ASN 265 HB2 0.03 -0.06 -0.01 -0.04 2.88 2.79 1xqhA1 ASN 265 HB3 0.08 -0.05 0.12 -0.04 2.79 2.90 1xqhA1 ASN 265 HD21 0.07 -0.02 -0.02 -0.04 7.03 7.02 1xqhA1 ASN 265 HD22 -0.04 0.28 0.07 -0.04 7.74 8.02 1xqhA1 THR 266 H 0.07 0.09 -0.30 -0.55 8.28 7.59 1xqhA1 THR 266 HA -0.05 0.27 0.65 -0.75 4.39 4.51 1xqhA1 THR 266 HB -0.09 -0.03 -0.14 -0.04 4.32 4.01 1xqhA1 THR 266 HG23 -0.07 -0.03 -0.08 -0.04 1.22 1.00 1xqhA1 LEU 267 H -0.17 0.67 0.28 -0.55 8.37 8.60 1xqhA1 LEU 267 HA -0.23 0.13 0.73 -0.75 4.35 4.23 1xqhA1 LEU 267 HB2 -0.83 0.08 -0.16 -0.04 1.64 0.68 1xqhA1 LEU 267 HB3 -0.74 0.01 -0.00 -0.04 1.64 0.86 1xqhA1 LEU 267 HG -0.44 0.03 -0.43 -0.04 1.64 0.76 1xqhA1 LEU 267 HD13 -0.56 -0.02 -0.01 -0.04 0.93 0.29 1xqhA1 LEU 267 HD23 -1.29 -0.02 -0.12 -0.04 0.89 -0.58 1xqhA1 SER 268 H -0.09 0.19 0.07 -0.55 8.46 8.09 1xqhA1 SER 268 HA -0.11 -0.01 0.62 -0.75 4.49 4.24 1xqhA1 SER 268 HB2 0.04 0.03 0.09 -0.04 3.95 4.07 1xqhA1 SER 268 HB3 0.18 0.04 -0.01 -0.04 3.93 4.09 1xqhA1 LEU 269 H -0.07 0.47 0.42 -0.55 8.37 8.65 1xqhA1 LEU 269 HA -0.05 0.14 0.65 -0.75 4.35 4.33 1xqhA1 LEU 269 HB2 -0.07 -0.03 -0.05 -0.04 1.64 1.44 1xqhA1 LEU 269 HB3 -0.02 -0.12 0.03 -0.04 1.64 1.48 1xqhA1 LEU 269 HG -0.03 0.02 -0.07 -0.04 1.64 1.51 1xqhA1 LEU 269 HD13 -0.00 0.02 -0.11 -0.04 0.93 0.80 1xqhA1 LEU 269 HD23 0.01 -0.00 -0.17 -0.04 0.89 0.68 1xqhA1 ASP 270 H 0.06 0.37 0.29 -0.55 8.40 8.57 1xqhA1 ASP 270 HA 0.05 0.21 0.51 -0.75 4.63 4.64 1xqhA1 ASP 270 HB2 0.03 -0.12 0.21 -0.04 2.71 2.79 1xqhA1 ASP 270 HB3 0.03 0.21 -0.08 -0.04 2.70 2.82 1xqhA1 GLU 271 H 0.03 0.18 0.15 -0.55 8.60 8.42 1xqhA1 GLU 271 HA -0.05 0.16 0.46 -0.75 4.29 4.11 1xqhA1 GLU 271 HB2 0.01 -0.02 0.14 -0.04 2.09 2.18 1xqhA1 GLU 271 HB3 -0.02 0.03 0.03 -0.04 1.99 1.99 1xqhA1 GLU 271 HG2 -0.06 0.04 0.06 -0.04 2.34 2.33 1xqhA1 GLU 271 HG3 -0.02 0.00 0.03 -0.04 2.34 2.32 1xqhA1 GLU 272 H 0.06 0.02 -0.19 -0.55 8.60 7.95 1xqhA1 GLU 272 HA 0.10 0.22 0.99 -0.75 4.29 4.84 1xqhA1 GLU 272 HB2 0.02 0.03 0.02 -0.04 2.09 2.13 1xqhA1 GLU 272 HB3 0.03 0.03 0.05 -0.04 1.99 2.05 1xqhA1 GLU 272 HG2 0.03 -0.06 0.02 -0.04 2.34 2.29 1xqhA1 GLU 272 HG3 0.02 0.06 -0.03 -0.04 2.34 2.34 1xqhA1 THR 273 H 0.10 0.13 -0.17 -0.55 8.28 7.79 1xqhA1 THR 273 HA -0.08 0.35 1.09 -0.75 4.39 5.00 1xqhA1 THR 273 HB -0.02 -0.12 -0.00 -0.04 4.32 4.14 1xqhA1 THR 273 HG23 -0.06 0.04 -0.17 -0.04 1.22 0.99 1xqhA1 VAL 274 H -0.19 0.78 0.31 -0.55 8.24 8.59 1xqhA1 VAL 274 HA -0.25 0.10 0.95 -0.75 4.13 4.18 1xqhA1 VAL 274 HB -0.25 -0.03 -0.16 -0.04 2.12 1.65 1xqhA1 VAL 274 HG13 -0.17 0.02 -0.36 -0.04 0.97 0.42 1xqhA1 VAL 274 HG23 -0.73 -0.03 -0.27 -0.04 0.95 -0.12 1xqhA1 ILE 275 H -0.16 0.71 0.26 -0.55 8.25 8.50 1xqhA1 ILE 275 HA -0.09 0.35 0.83 -0.75 4.18 4.52 1xqhA1 ILE 275 HB -0.18 0.05 0.07 -0.04 1.89 1.79 1xqhA1 ILE 275 HG12 -0.07 0.09 -0.09 -0.04 1.49 1.38 1xqhA1 ILE 275 HG13 -0.09 -0.14 -0.14 -0.04 1.21 0.80 1xqhA1 ILE 275 HG23 0.03 0.01 -0.42 -0.04 0.93 0.50 1xqhA1 ILE 275 HD13 -0.05 0.04 0.02 -0.04 0.88 0.85 1xqhA1 ASP 276 H -0.09 0.60 0.19 -0.55 8.40 8.55 1xqhA1 ASP 276 HA -0.02 0.29 0.65 -0.75 4.63 4.80 1xqhA1 ASP 276 HB2 -0.08 -0.01 -0.30 -0.04 2.71 2.27 1xqhA1 ASP 276 HB3 -0.07 -0.02 -0.09 -0.04 2.70 2.48 1xqhA1 VAL 277 H -0.04 0.21 -0.13 -0.55 8.24 7.73 1xqhA1 VAL 277 HA -0.24 0.12 0.76 -0.75 4.13 4.01 1xqhA1 VAL 277 HB -0.28 -0.01 0.10 -0.04 2.12 1.89 1xqhA1 VAL 277 HG13 -0.66 -0.03 -0.26 -0.04 0.97 -0.01 1xqhA1 VAL 277 HG23 -0.41 -0.01 -0.13 -0.04 0.95 0.37 1xqhA1 PRO 278 HA -0.04 0.09 0.44 -0.51 4.44 4.42 1xqhA1 PRO 278 HB2 -0.01 0.24 -0.07 -0.04 2.28 2.41 1xqhA1 PRO 278 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 1xqhA1 PRO 278 HG2 0.05 0.05 -0.05 -0.04 2.03 2.05 1xqhA1 PRO 278 HG3 -0.03 0.05 -0.07 -0.04 2.03 1.94 1xqhA1 PRO 278 HD2 0.00 0.07 0.03 -0.04 3.68 3.74 1xqhA1 PRO 278 HD3 -0.09 0.21 -0.52 -0.04 3.65 3.22 1xqhA1 GLU 279 H -0.05 0.14 0.15 -0.55 8.60 8.29 1xqhA1 GLU 279 HA -0.16 -0.06 0.46 -0.75 4.29 3.78 1xqhA1 GLU 279 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 1xqhA1 GLU 279 HB3 -0.03 0.04 0.04 -0.04 1.99 2.00 1xqhA1 GLU 279 HG2 -0.03 -0.00 0.09 -0.04 2.34 2.36 1xqhA1 GLU 279 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 1xqhA1 PRO 280 HA -0.10 0.00 0.39 -0.51 4.44 4.22 1xqhA1 PRO 280 HB2 -0.03 0.03 0.10 -0.04 2.28 2.33 1xqhA1 PRO 280 HB3 -0.04 0.02 0.09 -0.04 2.02 2.06 1xqhA1 PRO 280 HG2 -0.45 0.06 -0.02 -0.04 2.03 1.57 1xqhA1 PRO 280 HG3 -0.22 0.04 0.04 -0.04 2.03 1.85 1xqhA1 PRO 280 HD2 -1.48 0.07 0.11 -0.04 3.68 2.34 1xqhA1 PRO 280 HD3 -0.40 0.17 0.43 -0.04 3.65 3.80 1xqhA1 TYR 281 H -0.40 0.47 -0.03 -0.55 8.29 7.78 1xqhA1 TYR 281 HA 0.02 0.08 0.40 -0.75 4.56 4.31 1xqhA1 TYR 281 HB2 -0.29 0.12 -0.06 -0.04 3.06 2.78 1xqhA1 TYR 281 HB3 -0.41 -0.03 0.06 -0.04 2.98 2.56 1xqhA1 TYR 281 HD2 -0.06 0.08 -0.15 -0.04 7.15 6.98 1xqhA1 TYR 281 HE2 -0.03 0.03 -0.04 -0.04 6.85 6.77 1xqhA1 ASN 282 H -0.24 0.00 -0.59 -0.55 8.53 7.16 1xqhA1 ASN 282 HA -0.01 0.17 0.48 -0.75 4.76 4.63 1xqhA1 ASN 282 HB2 -0.05 0.02 0.06 -0.04 2.88 2.88 1xqhA1 ASN 282 HB3 -0.11 0.18 -0.07 -0.04 2.79 2.75 1xqhA1 ASN 282 HD21 -0.19 -0.05 -0.08 -0.04 7.03 6.67 1xqhA1 ASN 282 HD22 -0.10 0.04 -0.06 -0.04 7.74 7.58 1xqhA1 HIS 283 H -0.08 0.31 -0.43 -0.55 8.41 7.66 1xqhA1 HIS 283 HA 0.08 0.14 0.87 -0.75 4.63 4.97 1xqhA1 HIS 283 HB2 0.04 0.03 0.12 -0.04 3.26 3.41 1xqhA1 HIS 283 HB3 0.04 -0.06 0.06 -0.04 3.20 3.19 1xqhA1 HIS 283 HD2 -0.03 0.07 0.10 -0.04 6.97 7.07 1xqhA1 HIS 283 HE1 0.02 0.02 -0.06 -0.04 7.75 7.68 1xqhA1 VAL 284 H 0.15 0.17 0.11 -0.55 8.24 8.12 1xqhA1 VAL 284 HA 0.14 0.46 0.28 -0.75 4.13 4.25 1xqhA1 VAL 284 HB 0.08 -0.07 0.07 -0.04 2.12 2.16 1xqhA1 VAL 284 HG13 0.05 0.01 -0.08 -0.04 0.97 0.90 1xqhA1 VAL 284 HG23 0.07 0.03 0.05 -0.04 0.95 1.05 1xqhA1 SER 285 H 0.12 0.01 -0.33 -0.55 8.46 7.71 1xqhA1 SER 285 HA 0.06 0.10 0.37 -0.75 4.49 4.26 1xqhA1 SER 285 HB2 0.04 0.02 0.04 -0.04 3.95 4.01 1xqhA1 SER 285 HB3 0.04 -0.03 0.04 -0.04 3.93 3.95 1xqhA1 LYS 286 H 0.16 0.45 -0.36 -0.55 8.42 8.12 1xqhA1 LYS 286 HA 0.12 0.13 0.78 -0.75 4.32 4.59 1xqhA1 LYS 286 HB2 0.16 0.21 0.07 -0.04 1.87 2.28 1xqhA1 LYS 286 HB3 0.14 -0.09 -0.08 -0.04 1.79 1.72 1xqhA1 LYS 286 HG2 0.09 -0.11 -0.17 -0.04 1.46 1.23 1xqhA1 LYS 286 HG3 0.06 -0.02 -0.03 -0.04 1.46 1.43 1xqhA1 LYS 286 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 1xqhA1 LYS 286 HD3 0.07 0.10 -0.06 -0.04 1.68 1.75 1xqhA1 LYS 286 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.88 1xqhA1 LYS 286 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.90 1xqhA1 TYR 287 H 0.22 0.36 -0.04 -0.55 8.29 8.29 1xqhA1 TYR 287 HA 0.09 0.14 0.73 -0.75 4.56 4.76 1xqhA1 TYR 287 HB2 0.23 -0.06 -0.13 -0.04 3.06 3.05 1xqhA1 TYR 287 HB3 0.12 0.28 0.14 -0.04 2.98 3.47 1xqhA1 TYR 287 HD2 -0.05 0.06 0.01 -0.04 7.15 7.12 1xqhA1 TYR 287 HE2 -0.11 0.02 -0.10 -0.04 6.85 6.62 1xqhA1 CYS 288 H -0.29 0.56 0.25 -0.55 8.50 8.47 1xqhA1 CYS 288 HA -0.17 0.20 0.68 -0.75 4.58 4.54 1xqhA1 CYS 288 HB2 -0.03 -0.07 0.12 -0.04 2.97 2.94 1xqhA1 CYS 288 HB3 -0.01 0.13 -0.06 -0.04 2.97 2.99 1xqhA1 ALA 289 H -1.07 0.18 0.11 -0.55 8.40 7.07 1xqhA1 ALA 289 HA -0.02 0.22 0.32 -0.75 4.34 4.10 1xqhA1 ALA 289 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1xqhA1 SER 290 H -0.45 0.28 -0.16 -0.55 8.46 7.58 1xqhA1 SER 290 HA 0.08 0.05 0.61 -0.75 4.49 4.48 1xqhA1 SER 290 HB2 -0.04 0.13 0.09 -0.04 3.95 4.08 1xqhA1 SER 290 HB3 -0.45 0.05 -0.11 -0.04 3.93 3.37 1xqhA1 LEU 291 H 0.01 0.06 0.25 -0.55 8.37 8.13 1xqhA1 LEU 291 HA -0.16 0.29 0.92 -0.75 4.35 4.65 1xqhA1 LEU 291 HB2 -0.06 -0.02 -0.05 -0.04 1.64 1.47 1xqhA1 LEU 291 HB3 -0.13 0.01 0.03 -0.04 1.64 1.51 1xqhA1 LEU 291 HG -0.01 -0.07 -0.50 -0.04 1.64 1.01 1xqhA1 LEU 291 HD13 0.00 0.01 -0.14 -0.04 0.93 0.75 1xqhA1 LEU 291 HD23 -0.03 0.07 -0.05 -0.04 0.89 0.84 1xqhA1 GLY 292 H -0.06 0.54 0.17 -0.55 8.43 8.53 1xqhA1 GLY 292 HA2 -0.05 0.02 0.12 -0.51 4.01 3.58 1xqhA1 GLY 292 HA3 -0.07 0.04 -0.03 -0.51 4.01 3.43 1xqhA1 HIS 293 H -0.32 0.09 -0.38 -0.55 8.41 7.25 1xqhA1 HIS 293 HA -0.47 0.15 0.37 -0.75 4.63 3.93 1xqhA1 HIS 293 HB2 -0.18 0.02 0.05 -0.04 3.26 3.11 1xqhA1 HIS 293 HB3 -0.68 0.01 -0.02 -0.04 3.20 2.47 1xqhA1 HIS 293 HD2 -0.05 -0.01 -0.16 -0.04 6.97 6.71 1xqhA1 HIS 293 HE1 0.15 0.30 -0.00 -0.04 7.75 8.15 1xqhA1 LYS 294 H -0.43 0.43 -0.50 -0.55 8.42 7.36 1xqhA1 LYS 294 HA -0.13 0.18 0.67 -0.75 4.32 4.29 1xqhA1 LYS 294 HB2 -0.24 0.14 -0.03 -0.04 1.87 1.69 1xqhA1 LYS 294 HB3 -0.12 -0.05 -0.16 -0.04 1.79 1.41 1xqhA1 LYS 294 HG2 -0.70 -0.05 -0.18 -0.04 1.46 0.49 1xqhA1 LYS 294 HG3 -0.20 -0.06 -0.04 -0.04 1.46 1.12 1xqhA1 LYS 294 HD2 -0.04 -0.08 -0.05 -0.04 1.69 1.48 1xqhA1 LYS 294 HD3 -0.07 0.11 -0.04 -0.04 1.68 1.63 1xqhA1 LYS 294 HE2 0.08 0.07 -0.09 -0.04 2.99 3.01 1xqhA1 LYS 294 HE3 0.04 -0.14 -0.02 -0.04 2.99 2.83 1xqhA1 ALA 295 H -0.04 0.32 -0.22 -0.55 8.40 7.92 1xqhA1 ALA 295 HA -0.10 -0.07 0.68 -0.75 4.34 4.10 1xqhA1 ALA 295 HB3 0.03 -0.00 -0.01 -0.04 1.41 1.38 1xqhA1 ASN 296 H -0.10 0.05 0.33 -0.55 8.53 8.26 1xqhA1 ASN 296 HA 0.10 0.16 0.63 -0.75 4.76 4.90 1xqhA1 ASN 296 HB2 -0.14 -0.09 0.18 -0.04 2.88 2.79 1xqhA1 ASN 296 HB3 -0.16 0.01 0.12 -0.04 2.79 2.72 1xqhA1 ASN 296 HD21 -0.09 0.42 -0.05 -0.04 7.03 7.27 1xqhA1 ASN 296 HD22 -0.11 -0.26 0.02 -0.04 7.74 7.34 1xqhA1 HIS 297 H -0.26 0.11 0.19 -0.55 8.41 7.90 1xqhA1 HIS 297 HA -0.45 0.42 0.85 -0.75 4.63 4.69 1xqhA1 HIS 297 HB2 -1.87 0.04 0.13 -0.04 3.26 1.52 1xqhA1 HIS 297 HB3 -0.29 -0.03 0.14 -0.04 3.20 2.98 1xqhA1 HIS 297 HD2 -0.34 0.00 -0.23 -0.04 6.97 6.36 1xqhA1 HIS 297 HE1 -0.59 -0.01 -0.00 -0.04 7.75 7.11 1xqhA1 SER 298 H -0.95 0.51 0.12 -0.55 8.46 7.60 1xqhA1 SER 298 HA -0.64 0.13 0.46 -0.75 4.49 3.69 1xqhA1 SER 298 HB2 -0.28 0.12 -0.21 -0.04 3.95 3.55 1xqhA1 SER 298 HB3 -0.31 -0.04 -0.31 -0.04 3.93 3.22 1xqhA1 PHE 299 H -0.37 0.21 0.07 -0.55 8.34 7.70 1xqhA1 PHE 299 HA -0.38 0.11 0.71 -0.75 4.62 4.31 1xqhA1 PHE 299 HB2 -1.00 0.04 0.06 -0.04 3.15 2.21 1xqhA1 PHE 299 HB3 -1.80 0.06 0.11 -0.04 3.06 1.39 1xqhA1 PHE 299 HD2 -0.17 0.05 -0.01 -0.04 7.28 7.12 1xqhA1 PHE 299 HE2 -0.05 -0.03 -0.21 -0.04 7.38 7.06 1xqhA1 PHE 299 HZ -1.16 0.02 -0.05 -0.04 7.32 6.08 1xqhA1 THR 300 H -0.20 -0.05 -0.29 -0.55 8.28 7.19 1xqhA1 THR 300 HA -0.04 0.24 0.68 -0.75 4.39 4.51 1xqhA1 THR 300 HB 0.00 0.05 0.11 -0.04 4.32 4.44 1xqhA1 THR 300 HG23 0.11 -0.00 -0.13 -0.04 1.22 1.16 1xqhA1 PRO 301 HA -0.15 -0.01 0.21 -0.51 4.44 3.98 1xqhA1 PRO 301 HB2 -0.14 0.23 0.07 -0.04 2.28 2.40 1xqhA1 PRO 301 HB3 -0.22 -0.05 -0.27 -0.04 2.02 1.45 1xqhA1 PRO 301 HG2 -0.08 0.06 -0.02 -0.04 2.03 1.95 1xqhA1 PRO 301 HG3 -0.10 -0.05 0.06 -0.04 2.03 1.90 1xqhA1 PRO 301 HD2 -0.08 0.19 -0.18 -0.04 3.68 3.58 1xqhA1 PRO 301 HD3 -0.19 0.16 -0.48 -0.04 3.65 3.11 1xqhA1 ASN 302 H -0.11 0.10 0.26 -0.55 8.53 8.23 1xqhA1 ASN 302 HA -0.05 0.23 0.95 -0.75 4.76 5.13 1xqhA1 ASN 302 HB2 -0.05 -0.01 0.18 -0.04 2.88 2.97 1xqhA1 ASN 302 HB3 -0.05 0.06 0.09 -0.04 2.79 2.85 1xqhA1 ASN 302 HD21 -0.10 0.50 0.18 -0.04 7.03 7.57 1xqhA1 ASN 302 HD22 -0.06 -0.05 0.06 -0.04 7.74 7.65 1xqhA1 CYS 303 H -0.10 0.39 0.25 -0.55 8.50 8.48 1xqhA1 CYS 303 HA -0.05 0.11 0.94 -0.75 4.58 4.82 1xqhA1 CYS 303 HB2 -0.12 0.06 -0.17 -0.04 2.97 2.70 1xqhA1 CYS 303 HB3 -0.07 -0.01 -0.06 -0.04 2.97 2.78 1xqhA1 ILE 304 H -0.05 0.58 0.32 -0.55 8.25 8.55 1xqhA1 ILE 304 HA -0.16 0.08 0.79 -0.75 4.18 4.13 1xqhA1 ILE 304 HB -0.03 0.00 -0.19 -0.04 1.89 1.64 1xqhA1 ILE 304 HG12 0.03 0.26 0.08 -0.04 1.49 1.82 1xqhA1 ILE 304 HG13 -0.02 -0.04 0.17 -0.04 1.21 1.28 1xqhA1 ILE 304 HG23 0.03 0.04 -0.19 -0.04 0.93 0.76 1xqhA1 ILE 304 HD13 0.02 -0.01 -0.00 -0.04 0.88 0.85 1xqhA1 TYR 305 H -0.08 0.16 0.18 -0.55 8.29 7.99 1xqhA1 TYR 305 HA 0.05 0.28 0.94 -0.75 4.56 5.08 1xqhA1 TYR 305 HB2 0.00 -0.01 0.11 -0.04 3.06 3.13 1xqhA1 TYR 305 HB3 -0.01 0.02 0.03 -0.04 2.98 2.98 1xqhA1 TYR 305 HD2 0.04 0.05 -0.05 -0.04 7.15 7.14 1xqhA1 TYR 305 HE2 0.11 0.03 -0.14 -0.04 6.85 6.82 1xqhA1 ASP 306 H 0.21 0.51 0.34 -0.55 8.40 8.91 1xqhA1 ASP 306 HA 0.13 0.14 0.78 -0.75 4.63 4.92 1xqhA1 ASP 306 HB2 0.12 0.00 -0.31 -0.04 2.71 2.48 1xqhA1 ASP 306 HB3 0.18 0.01 -0.10 -0.04 2.70 2.75 1xqhA1 MET 307 H 0.12 0.11 0.15 -0.55 8.47 8.31 1xqhA1 MET 307 HA 0.13 0.21 0.61 -0.75 4.52 4.71 1xqhA1 MET 307 HB2 0.09 -0.05 0.07 -0.04 2.15 2.22 1xqhA1 MET 307 HB3 0.08 0.01 0.08 -0.04 2.03 2.16 1xqhA1 MET 307 HG2 0.08 -0.03 0.11 -0.04 2.63 2.74 1xqhA1 MET 307 HG3 0.06 -0.02 0.05 -0.04 2.56 2.62 1xqhA1 MET 307 HE3 0.05 0.02 0.04 -0.04 2.10 2.17 1xqhA1 PHE 308 H 0.19 0.62 0.26 -0.55 8.34 8.85 1xqhA1 PHE 308 HA 0.10 0.05 0.47 -0.75 4.62 4.49 1xqhA1 PHE 308 HB2 0.22 0.07 -0.44 -0.04 3.15 2.96 1xqhA1 PHE 308 HB3 0.20 -0.04 -0.33 -0.04 3.06 2.85 1xqhA1 PHE 308 HD2 0.15 0.04 -0.26 -0.04 7.28 7.17 1xqhA1 PHE 308 HE2 -0.03 0.02 -0.10 -0.04 7.38 7.23 1xqhA1 PHE 308 HZ 0.23 -0.04 -0.03 -0.04 7.32 7.44 1xqhA1 VAL 309 H -0.84 0.17 0.03 -0.55 8.24 7.05 1xqhA1 VAL 309 HA -0.13 0.19 0.79 -0.75 4.13 4.23 1xqhA1 VAL 309 HB -1.05 -0.05 0.09 -0.04 2.12 1.08 1xqhA1 VAL 309 HG13 -0.44 0.01 -0.23 -0.04 0.97 0.27 1xqhA1 VAL 309 HG23 -0.15 0.00 -0.11 -0.04 0.95 0.65 1xqhA1 HIS 310 H 0.06 0.65 0.04 -0.55 8.41 8.62 1xqhA1 HIS 310 HA -0.29 0.20 0.63 -0.75 4.63 4.42 1xqhA1 HIS 310 HB2 0.16 0.08 -0.11 -0.04 3.26 3.35 1xqhA1 HIS 310 HB3 0.04 -0.09 0.07 -0.04 3.20 3.17 1xqhA1 HIS 310 HD2 -1.72 0.04 -0.08 -0.04 6.97 5.16 1xqhA1 HIS 310 HE1 -0.51 0.09 0.00 -0.04 7.75 7.29 1xqhA1 PRO 311 HA -0.17 0.15 0.36 -0.51 4.44 4.27 1xqhA1 PRO 311 HB2 -0.22 0.03 -0.08 -0.04 2.28 1.96 1xqhA1 PRO 311 HB3 -0.44 0.08 0.05 -0.04 2.02 1.67 1xqhA1 PRO 311 HG2 -0.65 -0.00 -0.02 -0.04 2.03 1.32 1xqhA1 PRO 311 HG3 -1.12 0.06 -0.01 -0.04 2.03 0.92 1xqhA1 PRO 311 HD2 -1.82 0.05 0.18 -0.04 3.68 2.05 1xqhA1 PRO 311 HD3 -2.08 0.23 0.14 -0.04 3.65 1.90 1xqhA1 ARG 312 H 0.16 -0.02 -0.27 -0.55 8.46 7.78 1xqhA1 ARG 312 HA -0.17 0.26 0.78 -0.75 4.34 4.45 1xqhA1 ARG 312 HB2 -0.25 0.00 -0.06 -0.04 1.90 1.55 1xqhA1 ARG 312 HB3 -0.58 -0.10 0.06 -0.04 1.80 1.15 1xqhA1 ARG 312 HG2 -0.93 0.02 -0.28 -0.04 1.67 0.44 1xqhA1 ARG 312 HG3 -0.41 0.19 0.07 -0.04 1.67 1.48 1xqhA1 ARG 312 HD2 -0.15 -0.03 -0.00 -0.04 3.22 2.99 1xqhA1 ARG 312 HD3 -0.90 -0.04 -0.03 -0.04 3.22 2.22 1xqhA1 PHE 313 H -0.23 -0.05 -0.07 -0.55 8.34 7.43 1xqhA1 PHE 313 HA -0.19 0.23 0.41 -0.75 4.62 4.31 1xqhA1 PHE 313 HB2 -0.22 0.01 -0.05 -0.04 3.15 2.85 1xqhA1 PHE 313 HB3 -0.13 0.04 0.02 -0.04 3.06 2.95 1xqhA1 PHE 313 HD2 -0.74 0.06 -0.05 -0.04 7.28 6.51 1xqhA1 PHE 313 HE2 -0.26 -0.00 -0.04 -0.04 7.38 7.04 1xqhA1 PHE 313 HZ -0.08 0.27 -0.13 -0.04 7.32 7.34 1xqhA1 GLY 314 H 0.15 0.27 -0.22 -0.55 8.43 8.09 1xqhA1 GLY 314 HA2 0.26 0.05 0.28 -0.51 4.01 4.09 1xqhA1 GLY 314 HA3 0.20 0.15 0.57 -0.51 4.01 4.42 1xqhA1 PRO 315 HA 0.04 0.12 0.68 -0.51 4.44 4.78 1xqhA1 PRO 315 HB2 0.04 0.02 0.12 -0.04 2.28 2.42 1xqhA1 PRO 315 HB3 0.03 -0.00 0.11 -0.04 2.02 2.11 1xqhA1 PRO 315 HG2 0.05 0.03 0.12 -0.04 2.03 2.18 1xqhA1 PRO 315 HG3 0.04 0.01 0.10 -0.04 2.03 2.14 1xqhA1 PRO 315 HD2 0.08 0.17 0.25 -0.04 3.68 4.14 1xqhA1 PRO 315 HD3 0.14 0.06 0.25 -0.04 3.65 4.06 1xqhA1 ILE 316 H 0.14 0.65 0.42 -0.55 8.25 8.91 1xqhA1 ILE 316 HA 0.04 0.14 0.75 -0.75 4.18 4.36 1xqhA1 ILE 316 HB 0.08 0.09 0.17 -0.04 1.89 2.19 1xqhA1 ILE 316 HG12 0.23 0.10 -0.11 -0.04 1.49 1.67 1xqhA1 ILE 316 HG13 0.30 0.01 -0.24 -0.04 1.21 1.24 1xqhA1 ILE 316 HG23 0.03 -0.02 -0.34 -0.04 0.93 0.56 1xqhA1 ILE 316 HD13 0.08 -0.05 -0.16 -0.04 0.88 0.71 1xqhA1 LYS 317 H 0.09 0.36 0.24 -0.55 8.42 8.55 1xqhA1 LYS 317 HA 0.17 0.24 0.97 -0.75 4.32 4.94 1xqhA1 LYS 317 HB2 -0.09 -0.03 0.06 -0.04 1.87 1.77 1xqhA1 LYS 317 HB3 0.06 0.03 0.14 -0.04 1.79 1.98 1xqhA1 LYS 317 HG2 0.02 0.03 -0.22 -0.04 1.46 1.26 1xqhA1 LYS 317 HG3 -0.11 0.01 -0.13 -0.04 1.46 1.19 1xqhA1 LYS 317 HD2 -0.06 -0.01 -0.10 -0.04 1.69 1.47 1xqhA1 LYS 317 HD3 0.07 -0.06 -0.30 -0.04 1.68 1.35 1xqhA1 LYS 317 HE2 0.03 -0.07 -0.03 -0.04 2.99 2.87 1xqhA1 LYS 317 HE3 -0.03 0.17 0.12 -0.04 2.99 3.21 1xqhA1 CYS 318 H 0.22 0.70 0.33 -0.55 8.50 9.21 1xqhA1 CYS 318 HA 0.17 0.01 0.98 -0.75 4.58 4.99 1xqhA1 CYS 318 HB2 -0.11 0.08 0.18 -0.04 2.97 3.08 1xqhA1 CYS 318 HB3 0.15 -0.08 -0.14 -0.04 2.97 2.85 1xqhA1 ILE 319 H -0.01 0.54 0.30 -0.55 8.25 8.52 1xqhA1 ILE 319 HA 0.11 0.35 0.92 -0.75 4.18 4.81 1xqhA1 ILE 319 HB -0.02 -0.16 0.10 -0.04 1.89 1.78 1xqhA1 ILE 319 HG12 0.12 0.06 -0.14 -0.04 1.49 1.48 1xqhA1 ILE 319 HG13 0.29 0.11 -0.17 -0.04 1.21 1.40 1xqhA1 ILE 319 HG23 -0.04 0.01 -0.26 -0.04 0.93 0.61 1xqhA1 ILE 319 HD13 0.22 -0.08 -0.41 -0.04 0.88 0.57 1xqhA1 ARG 320 H 0.03 0.69 0.26 -0.55 8.46 8.88 1xqhA1 ARG 320 HA 0.04 0.28 0.86 -0.75 4.34 4.76 1xqhA1 ARG 320 HB2 0.10 -0.07 -0.27 -0.04 1.90 1.63 1xqhA1 ARG 320 HB3 0.06 -0.00 -0.08 -0.04 1.80 1.74 1xqhA1 ARG 320 HG2 0.06 0.09 -0.36 -0.04 1.67 1.42 1xqhA1 ARG 320 HG3 0.10 -0.02 -0.62 -0.04 1.67 1.09 1xqhA1 ARG 320 HD2 0.08 -0.04 -0.14 -0.04 3.22 3.08 1xqhA1 ARG 320 HD3 0.08 0.05 -0.09 -0.04 3.22 3.22 1xqhA1 THR 321 H 0.02 0.52 0.20 -0.55 8.28 8.48 1xqhA1 THR 321 HA -0.02 0.10 0.61 -0.75 4.39 4.33 1xqhA1 THR 321 HB -0.01 0.23 0.19 -0.04 4.32 4.70 1xqhA1 THR 321 HG23 -0.01 0.03 0.03 -0.04 1.22 1.23 1xqhA1 LEU 322 H -0.02 0.84 0.38 -0.55 8.37 9.03 1xqhA1 LEU 322 HA 0.01 0.09 0.72 -0.75 4.35 4.41 1xqhA1 LEU 322 HB2 -0.02 0.09 -0.06 -0.04 1.64 1.60 1xqhA1 LEU 322 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.54 1xqhA1 LEU 322 HG -0.02 -0.07 -0.34 -0.04 1.64 1.16 1xqhA1 LEU 322 HD13 -0.03 0.00 -0.23 -0.04 0.93 0.63 1xqhA1 LEU 322 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.79 1xqhA1 ARG 323 H -0.01 0.35 0.14 -0.55 8.46 8.40 1xqhA1 ARG 323 HA 0.01 0.06 0.56 -0.75 4.34 4.22 1xqhA1 ARG 323 HB2 0.00 -0.08 0.16 -0.04 1.90 1.94 1xqhA1 ARG 323 HB3 0.00 0.08 -0.14 -0.04 1.80 1.70 1xqhA1 ARG 323 HG2 -0.01 -0.07 -0.03 -0.04 1.67 1.52 1xqhA1 ARG 323 HG3 -0.01 0.27 -0.13 -0.04 1.67 1.76 1xqhA1 ARG 323 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.16 1xqhA1 ARG 323 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.14 1xqhA1 ALA 324 H 0.00 0.07 0.11 -0.55 8.40 8.04 1xqhA1 ALA 324 HA 0.00 0.19 0.42 -0.75 4.34 4.21 1xqhA1 ALA 324 HB3 0.01 -0.01 0.11 -0.04 1.41 1.47 1xqhA1 VAL 325 H -0.00 0.50 0.37 -0.55 8.24 8.56 1xqhA1 VAL 325 HA -0.01 0.10 0.86 -0.75 4.13 4.32 1xqhA1 VAL 325 HB -0.01 -0.02 0.12 -0.04 2.12 2.17 1xqhA1 VAL 325 HG13 -0.02 0.02 -0.03 -0.04 0.97 0.90 1xqhA1 VAL 325 HG23 -0.03 0.04 -0.10 -0.04 0.95 0.82 1xqhA1 GLU 326 H 0.01 0.11 0.14 -0.55 8.60 8.31 1xqhA1 GLU 326 HA 0.01 0.12 0.94 -0.75 4.29 4.60 1xqhA1 GLU 326 HB2 0.02 -0.02 0.08 -0.04 2.09 2.12 1xqhA1 GLU 326 HB3 0.02 0.16 -0.01 -0.04 1.99 2.13 1xqhA1 GLU 326 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.21 1xqhA1 GLU 326 HG3 0.01 0.01 -0.00 -0.04 2.34 2.32 1xqhA1 ALA 327 H 0.02 0.05 -0.05 -0.55 8.40 7.87 1xqhA1 ALA 327 HA 0.06 0.06 0.02 -0.75 4.34 3.72 1xqhA1 ALA 327 HB3 0.03 0.01 -0.10 -0.04 1.41 1.31 1xqhA1 ASP 328 H 0.16 0.68 0.13 -0.55 8.40 8.82 1xqhA1 ASP 328 HA 0.26 0.09 0.29 -0.75 4.63 4.51 1xqhA1 ASP 328 HB2 0.07 0.17 -0.08 -0.04 2.71 2.83 1xqhA1 ASP 328 HB3 0.09 -0.06 0.12 -0.04 2.70 2.80 1xqhA1 GLU 329 H 0.08 0.37 -0.41 -0.55 8.60 8.10 1xqhA1 GLU 329 HA 0.09 0.05 0.65 -0.75 4.29 4.32 1xqhA1 GLU 329 HB2 0.03 -0.06 0.03 -0.04 2.09 2.04 1xqhA1 GLU 329 HB3 0.01 0.11 0.13 -0.04 1.99 2.19 1xqhA1 GLU 329 HG2 -0.04 0.14 -0.17 -0.04 2.34 2.23 1xqhA1 GLU 329 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.33 1xqhA1 GLU 330 H 0.02 0.09 0.17 -0.55 8.60 8.33 1xqhA1 GLU 330 HA -0.83 0.12 0.64 -0.75 4.29 3.46 1xqhA1 GLU 330 HB2 -0.35 -0.02 0.11 -0.04 2.09 1.79 1xqhA1 GLU 330 HB3 -0.23 -0.04 0.07 -0.04 1.99 1.75 1xqhA1 GLU 330 HG2 -0.43 0.08 -0.20 -0.04 2.34 1.75 1xqhA1 GLU 330 HG3 -1.18 0.16 0.09 -0.04 2.34 1.37 1xqhA1 LEU 331 H -0.44 0.84 0.43 -0.55 8.37 8.66 1xqhA1 LEU 331 HA -0.15 0.07 0.75 -0.75 4.35 4.25 1xqhA1 LEU 331 HB2 -0.19 -0.02 -0.02 -0.04 1.64 1.38 1xqhA1 LEU 331 HB3 -0.12 -0.03 -0.13 -0.04 1.64 1.32 1xqhA1 LEU 331 HG -0.16 -0.01 -0.16 -0.04 1.64 1.27 1xqhA1 LEU 331 HD13 -0.10 -0.01 -0.23 -0.04 0.93 0.55 1xqhA1 LEU 331 HD23 -0.08 0.02 -0.16 -0.04 0.89 0.62 1xqhA1 THR 332 H -0.14 0.11 0.20 -0.55 8.28 7.89 1xqhA1 THR 332 HA -0.14 0.37 0.91 -0.75 4.39 4.77 1xqhA1 THR 332 HB -0.23 0.04 -0.21 -0.04 4.32 3.88 1xqhA1 THR 332 HG23 -0.19 0.01 -0.38 -0.04 1.22 0.62 1xqhA1 VAL 333 H -0.12 0.63 0.24 -0.55 8.24 8.45 1xqhA1 VAL 333 HA -0.19 0.29 0.84 -0.75 4.13 4.32 1xqhA1 VAL 333 HB -0.14 0.07 -0.17 -0.04 2.12 1.84 1xqhA1 VAL 333 HG13 -0.85 0.06 -0.17 -0.04 0.97 -0.03 1xqhA1 VAL 333 HG23 -0.31 -0.02 -0.49 -0.04 0.95 0.09 1xqhA1 ALA 334 H -0.12 0.24 0.20 -0.55 8.40 8.17 1xqhA1 ALA 334 HA -0.12 0.08 0.83 -0.75 4.34 4.37 1xqhA1 ALA 334 HB3 0.01 0.02 0.19 -0.04 1.41 1.58 1xqhA1 TYR 335 H 0.57 0.10 0.16 -0.55 8.29 8.57 1xqhA1 TYR 335 HA 0.10 0.14 0.31 -0.75 4.56 4.36 1xqhA1 TYR 335 HB2 -0.48 -0.12 0.10 -0.04 3.06 2.52 1xqhA1 TYR 335 HB3 -0.91 0.06 0.03 -0.04 2.98 2.12 1xqhA1 TYR 335 HD2 0.26 -0.06 -0.15 -0.04 7.15 7.17 1xqhA1 TYR 335 HE2 0.33 0.06 -0.13 -0.04 6.85 7.07 1xqhA1 GLY 336 H 0.12 -0.02 -0.21 -0.55 8.43 7.76 1xqhA1 GLY 336 HA2 0.08 0.00 0.22 -0.51 4.01 3.80 1xqhA1 GLY 336 HA3 0.05 0.12 0.27 -0.51 4.01 3.95 1xqhA1 TYR 337 H -0.17 -0.07 -0.13 -0.55 8.29 7.37 1xqhA1 TYR 337 HA 0.04 0.15 0.47 -0.75 4.56 4.47 1xqhA1 TYR 337 HB2 -0.59 -0.10 -0.09 -0.04 3.06 2.24 1xqhA1 TYR 337 HB3 -0.14 0.18 -0.03 -0.04 2.98 2.95 1xqhA1 TYR 337 HD2 -1.06 -0.02 -0.05 -0.04 7.15 5.98 1xqhA1 TYR 337 HE2 -0.05 0.01 0.01 -0.04 6.85 6.78 1xqhA1 ASP 338 H 0.22 0.19 0.13 -0.55 8.40 8.39 1xqhA1 ASP 338 HA 0.11 0.09 0.50 -0.75 4.63 4.58 1xqhA1 ASP 338 HB2 0.11 0.07 0.12 -0.04 2.71 2.97 1xqhA1 ASP 338 HB3 0.12 -0.03 0.14 -0.04 2.70 2.89 1xqhA1 HIS 339 H 0.16 0.20 0.15 -0.55 8.41 8.37 1xqhA1 HIS 339 HA 0.12 0.06 0.44 -0.75 4.63 4.51 1xqhA1 HIS 339 HB2 0.09 0.00 0.07 -0.04 3.26 3.38 1xqhA1 HIS 339 HB3 0.07 0.01 0.03 -0.04 3.20 3.27 1xqhA1 HIS 339 HD2 0.31 -0.01 -0.41 -0.04 6.97 6.81 1xqhA1 HIS 339 HE1 0.12 0.01 0.00 -0.04 7.75 7.83 1xqhA1 SER 340 H 0.13 0.04 -0.28 -0.55 8.46 7.81 1xqhA1 SER 340 HA 0.07 0.12 0.66 -0.75 4.49 4.58 1xqhA1 SER 340 HB2 0.07 -0.04 0.07 -0.04 3.95 4.01 1xqhA1 SER 340 HB3 0.05 0.04 0.05 -0.04 3.93 4.02 1xqhA1 PRO 341 HA 0.05 0.09 0.40 -0.51 4.44 4.47 1xqhA1 PRO 341 HB2 0.04 -0.05 -0.19 -0.04 2.28 2.04 1xqhA1 PRO 341 HB3 0.05 0.03 0.05 -0.04 2.02 2.11 1xqhA1 PRO 341 HG2 0.05 0.24 -0.16 -0.04 2.03 2.11 1xqhA1 PRO 341 HG3 0.07 -0.00 -0.01 -0.04 2.03 2.05 1xqhA1 PRO 341 HD2 0.06 0.04 -0.13 -0.04 3.68 3.60 1xqhA1 PRO 341 HD3 0.09 0.12 -0.43 -0.04 3.65 3.38 1xqhA1 PRO 342 HA 0.02 0.11 0.44 -0.51 4.44 4.51 1xqhA1 PRO 342 HB2 0.01 0.04 -0.04 -0.04 2.28 2.25 1xqhA1 PRO 342 HB3 0.01 0.03 0.11 -0.04 2.02 2.14 1xqhA1 PRO 342 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 1xqhA1 PRO 342 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1xqhA1 PRO 342 HD2 0.03 0.10 0.18 -0.04 3.68 3.95 1xqhA1 PRO 342 HD3 0.03 0.15 0.21 -0.04 3.65 4.00 1xqhA1 GLY 343 H 0.02 0.10 -0.35 -0.55 8.43 7.65 1xqhA1 GLY 343 HA2 0.01 0.12 0.53 -0.51 4.01 4.17 1xqhA1 GLY 343 HA3 0.01 0.00 0.29 -0.51 4.01 3.81 1xqhA1 LYS 344 H 0.02 0.20 -0.60 -0.55 8.42 7.49 1xqhA1 LYS 344 HA 0.02 -0.11 0.34 -0.75 4.32 3.81 1xqhA1 LYS 344 HB2 0.01 -0.00 -0.28 -0.04 1.87 1.56 1xqhA1 LYS 344 HB3 0.01 0.06 0.23 -0.04 1.79 2.06 1xqhA1 LYS 344 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.37 1xqhA1 LYS 344 HG3 0.01 0.03 -0.02 -0.04 1.46 1.44 1xqhA1 LYS 344 HD2 0.01 0.01 0.04 -0.04 1.69 1.72 1xqhA1 LYS 344 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1xqhA1 LYS 344 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1xqhA1 LYS 344 HE3 0.02 -0.18 0.09 -0.04 2.99 2.88 1xqhA1 SER 345 H 0.02 0.01 0.04 -0.55 8.46 7.99 1xqhA1 SER 345 HA 0.03 0.14 0.11 -0.75 4.49 4.02 1xqhA1 SER 345 HB2 0.03 0.00 -0.02 -0.04 3.95 3.91 1xqhA1 SER 345 HB3 0.04 -0.02 0.07 -0.04 3.93 3.98 1xqhA1 GLY 346 H 0.03 0.13 -0.12 -0.55 8.43 7.92 1xqhA1 GLY 346 HA2 0.00 -0.01 0.42 -0.51 4.01 3.92 1xqhA1 GLY 346 HA3 0.01 0.13 0.52 -0.51 4.01 4.16 1xqhA1 PRO 347 HA 0.08 0.10 0.34 -0.51 4.44 4.45 1xqhA1 PRO 347 HB2 0.02 -0.07 -0.11 -0.04 2.28 2.07 1xqhA1 PRO 347 HB3 0.11 -0.00 0.03 -0.04 2.02 2.12 1xqhA1 PRO 347 HG2 -0.04 -0.04 0.09 -0.04 2.03 1.99 1xqhA1 PRO 347 HG3 -0.06 0.05 0.14 -0.04 2.03 2.12 1xqhA1 PRO 347 HD2 -0.03 0.06 0.22 -0.04 3.68 3.90 1xqhA1 PRO 347 HD3 -0.01 0.12 0.26 -0.04 3.65 3.98 1xqhA1 GLU 348 H 0.09 0.37 0.15 -0.55 8.60 8.67 1xqhA1 GLU 348 HA 0.12 0.14 0.64 -0.75 4.29 4.43 1xqhA1 GLU 348 HB2 0.11 -0.02 0.18 -0.04 2.09 2.31 1xqhA1 GLU 348 HB3 0.18 -0.07 0.28 -0.04 1.99 2.34 1xqhA1 GLU 348 HG2 0.09 0.04 0.02 -0.04 2.34 2.45 1xqhA1 GLU 348 HG3 0.09 -0.03 0.04 -0.04 2.34 2.40 1xqhA1 ALA 349 H -0.22 0.59 -0.08 -0.55 8.40 8.14 1xqhA1 ALA 349 HA -1.46 0.15 0.63 -0.75 4.34 2.91 1xqhA1 ALA 349 HB3 -0.57 -0.01 -0.20 -0.04 1.41 0.59 1xqhA1 PRO 350 HA -0.78 0.08 0.46 -0.51 4.44 3.69 1xqhA1 PRO 350 HB2 -1.08 -0.15 -0.01 -0.04 2.28 0.99 1xqhA1 PRO 350 HB3 -0.31 0.08 0.10 -0.04 2.02 1.84 1xqhA1 PRO 350 HG2 -0.72 0.05 0.08 -0.04 2.03 1.39 1xqhA1 PRO 350 HG3 -0.72 0.18 0.07 -0.04 2.03 1.51 1xqhA1 PRO 350 HD2 -1.43 0.07 0.19 -0.04 3.68 2.47 1xqhA1 PRO 350 HD3 -3.19 0.25 0.17 -0.04 3.65 0.84 1xqhA1 GLU 351 H -0.21 0.16 0.19 -0.55 8.60 8.19 1xqhA1 GLU 351 HA -0.17 0.15 0.37 -0.75 4.29 3.89 1xqhA1 GLU 351 HB2 -0.05 0.04 0.17 -0.04 2.09 2.22 1xqhA1 GLU 351 HB3 0.02 -0.01 0.11 -0.04 1.99 2.07 1xqhA1 GLU 351 HG2 0.00 0.03 0.02 -0.04 2.34 2.36 1xqhA1 GLU 351 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.22 1xqhA1 TRP 352 H 0.05 0.11 -0.09 -0.55 7.97 7.50 1xqhA1 TRP 352 HA 0.00 0.09 0.37 -0.75 4.62 4.32 1xqhA1 TRP 352 HB2 0.02 0.09 0.05 -0.04 3.23 3.35 1xqhA1 TRP 352 HB3 0.01 0.02 0.10 -0.04 3.23 3.32 1xqhA1 TRP 352 HD1 -0.00 -0.04 0.03 -0.04 7.22 7.17 1xqhA1 TRP 352 HE1 0.05 0.07 0.02 -0.04 10.20 10.29 1xqhA1 TRP 352 HE3 0.01 -0.02 -0.44 -0.04 7.59 7.10 1xqhA1 TRP 352 HZ2 0.36 0.11 0.03 -0.04 7.44 7.91 1xqhA1 TRP 352 HZ3 -0.09 -0.00 -0.06 -0.04 7.13 6.93 1xqhA1 TRP 352 HH2 -0.25 -0.00 0.03 -0.04 7.19 6.92 1xqhA1 TYR 353 H -1.21 0.18 -0.49 -0.55 8.29 6.21 1xqhA1 TYR 353 HA -0.60 0.06 0.41 -0.75 4.56 3.68 1xqhA1 TYR 353 HB2 -2.10 -0.01 0.04 -0.04 3.06 0.94 1xqhA1 TYR 353 HB3 -0.92 0.20 0.01 -0.04 2.98 2.24 1xqhA1 TYR 353 HD2 -0.58 0.04 -0.18 -0.04 7.15 6.39 1xqhA1 TYR 353 HE2 -0.50 -0.03 -0.09 -0.04 6.85 6.19 1xqhA1 GLN 354 H -0.24 0.47 -0.08 -0.55 8.47 8.07 1xqhA1 GLN 354 HA -0.09 0.03 0.42 -0.75 4.36 3.96 1xqhA1 GLN 354 HB2 -0.11 0.07 0.13 -0.04 2.15 2.20 1xqhA1 GLN 354 HB3 -0.08 -0.02 0.05 -0.04 2.02 1.93 1xqhA1 GLN 354 HG2 -0.07 -0.06 -0.02 -0.04 2.40 2.21 1xqhA1 GLN 354 HG3 -0.21 0.18 -0.14 -0.04 2.39 2.18 1xqhA1 GLN 354 HE21 -0.12 -0.08 0.01 -0.04 6.97 6.74 1xqhA1 GLN 354 HE22 -0.27 0.23 -0.16 -0.04 7.69 7.45 1xqhA1 VAL 355 H -0.05 0.53 -0.25 -0.55 8.24 7.93 1xqhA1 VAL 355 HA -0.01 0.04 0.44 -0.75 4.13 3.85 1xqhA1 VAL 355 HB 0.09 0.12 0.15 -0.04 2.12 2.43 1xqhA1 VAL 355 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.84 1xqhA1 VAL 355 HG23 0.02 0.03 0.00 -0.04 0.95 0.96 1xqhA1 GLU 356 H 0.07 0.50 -0.10 -0.55 8.60 8.52 1xqhA1 GLU 356 HA 0.13 0.03 0.42 -0.75 4.29 4.11 1xqhA1 GLU 356 HB2 0.25 0.06 0.13 -0.04 2.09 2.49 1xqhA1 GLU 356 HB3 0.17 0.05 0.13 -0.04 1.99 2.30 1xqhA1 GLU 356 HG2 0.38 -0.05 -0.11 -0.04 2.34 2.51 1xqhA1 GLU 356 HG3 0.22 -0.02 0.07 -0.04 2.34 2.58 1xqhA1 LEU 357 H -0.06 0.48 -0.35 -0.55 8.37 7.89 1xqhA1 LEU 357 HA -0.55 0.00 0.42 -0.75 4.35 3.47 1xqhA1 LEU 357 HB2 -0.34 0.04 0.09 -0.04 1.64 1.39 1xqhA1 LEU 357 HB3 -0.20 0.18 0.18 -0.04 1.64 1.76 1xqhA1 LEU 357 HG -0.25 0.00 -0.14 -0.04 1.64 1.21 1xqhA1 LEU 357 HD13 -0.59 -0.02 0.06 -0.04 0.93 0.34 1xqhA1 LEU 357 HD23 -0.52 -0.01 0.00 -0.04 0.89 0.32 1xqhA1 LYS 358 H -0.07 0.47 -0.11 -0.55 8.42 8.15 1xqhA1 LYS 358 HA -0.07 -0.00 0.44 -0.75 4.32 3.93 1xqhA1 LYS 358 HB2 -0.02 0.15 0.19 -0.04 1.87 2.14 1xqhA1 LYS 358 HB3 -0.03 -0.06 0.05 -0.04 1.79 1.71 1xqhA1 LYS 358 HG2 -0.06 -0.07 0.08 -0.04 1.46 1.37 1xqhA1 LYS 358 HG3 -0.06 0.41 0.20 -0.04 1.46 1.97 1xqhA1 LYS 358 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.62 1xqhA1 LYS 358 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.60 1xqhA1 LYS 358 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.92 1xqhA1 LYS 358 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 1xqhA1 ALA 359 H 0.02 0.44 -0.21 -0.55 8.40 8.10 1xqhA1 ALA 359 HA 0.01 -0.02 0.41 -0.75 4.34 3.98 1xqhA1 ALA 359 HB3 0.06 0.00 0.08 -0.04 1.41 1.52 1xqhA1 PHE 360 H 0.08 0.30 -0.33 -0.55 8.34 7.84 1xqhA1 PHE 360 HA -0.03 0.03 0.54 -0.75 4.62 4.40 1xqhA1 PHE 360 HB2 -0.04 -0.07 0.11 -0.04 3.15 3.11 1xqhA1 PHE 360 HB3 -0.48 0.07 0.27 -0.04 3.06 2.88 1xqhA1 PHE 360 HD2 -0.28 -0.00 -0.00 -0.04 7.28 6.95 1xqhA1 PHE 360 HE2 -0.04 -0.03 -0.05 -0.04 7.38 7.22 1xqhA1 PHE 360 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 1xqhA1 GLN 361 H -0.14 0.61 0.13 -0.55 8.47 8.53 1xqhA1 GLN 361 HA -0.45 -0.05 0.40 -0.75 4.36 3.51 1xqhA1 GLN 361 HB2 -0.13 0.06 0.14 -0.04 2.15 2.18 1xqhA1 GLN 361 HB3 -0.14 -0.08 0.07 -0.04 2.02 1.83 1xqhA1 GLN 361 HG2 -0.14 -0.06 0.07 -0.04 2.40 2.23 1xqhA1 GLN 361 HG3 -0.14 0.29 0.14 -0.04 2.39 2.63 1xqhA1 GLN 361 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.86 1xqhA1 GLN 361 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1xqhA1 ALA 362 H -0.11 0.38 -0.40 -0.55 8.40 7.73 1xqhA1 ALA 362 HA -0.09 -0.00 0.67 -0.75 4.34 4.16 1xqhA1 ALA 362 HB3 -0.04 -0.02 0.09 -0.04 1.41 1.39 1xqhA1 THR 363 H -0.06 0.05 0.12 -0.55 8.28 7.83 1xqhA1 THR 363 HA -0.04 -0.09 0.36 -0.75 4.39 3.86 1xqhA1 THR 363 HB -0.01 0.28 0.24 -0.04 4.32 4.79 1xqhA1 THR 363 HG23 0.00 -0.06 0.07 -0.04 1.22 1.19 1xqhA1 GLN 364 H -0.20 0.25 -1.12 -0.55 8.47 6.85 1xqhA1 GLN 364 HA -0.18 -0.01 0.48 -0.75 4.36 3.89 1xqhA1 GLN 364 HB2 -0.61 0.39 0.09 -0.04 2.15 1.98 1xqhA1 GLN 364 HB3 -0.28 -0.13 0.01 -0.04 2.02 1.59 1xqhA1 GLN 364 HG2 -0.20 0.05 -0.06 -0.04 2.40 2.15 1xqhA1 GLN 364 HG3 -0.51 -0.04 0.01 -0.04 2.39 1.82 1xqhA1 GLN 364 HE21 -0.05 -0.10 -0.03 -0.04 6.97 6.75 1xqhA1 GLN 364 HE22 -0.05 0.03 -0.05 -0.04 7.69 7.58 1xqhA1 GLN 365 H -0.06 0.14 0.09 -0.55 8.47 8.09 1xqhA1 GLN 365 HA -0.04 0.12 0.57 -0.75 4.36 4.25 1xqhA1 GLN 365 HB2 -0.02 0.03 0.13 -0.04 2.15 2.26 1xqhA1 GLN 365 HB3 -0.02 -0.02 0.21 -0.04 2.02 2.15 1xqhA1 GLN 365 HG2 -0.01 -0.04 0.09 -0.04 2.40 2.39 1xqhA1 GLN 365 HG3 -0.02 0.02 0.04 -0.04 2.39 2.39 1xqhA1 GLN 365 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.92 1xqhA1 GLN 365 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.63 1xqhA1 LYS 366 H -0.09 0.37 -0.74 -0.55 8.42 7.41 1xqhA1 LYS 366 HA -0.07 0.07 0.10 -0.75 4.32 3.67 1xqhA1 LYS 366 HB2 -0.03 -0.02 -0.11 -0.04 1.87 1.66 1xqhA1 LYS 366 HB3 -0.03 0.24 0.27 -0.04 1.79 2.24 1xqhA1 LYS 366 HG2 -0.02 -0.00 0.05 -0.04 1.46 1.45 1xqhA1 LYS 366 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.41 1xqhA1 LYS 366 HD2 -0.03 -0.00 -0.00 -0.04 1.69 1.62 1xqhA1 LYS 366 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1xqhA1 LYS 366 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1xqhA1 LYS 366 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94