============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 8 0.840 10.785 -3.810 -5.585 -99.200 -91.000 HIS 20 0.900 -12.092 15.759 0.469 -99.200 -91.000 PHE 21 1.000 -10.532 8.173 -1.973 -99.200 -91.000 TYR 25 0.840 -20.056 3.249 -2.275 -99.200 -91.000 TYR 29 0.840 -15.163 -0.336 -1.236 -99.200 -91.000 TYR 30 0.840 -10.108 1.334 0.538 -99.200 -91.000 TYR 35 0.840 -9.459 -2.433 12.065 -99.200 -91.000 TYR 37 0.840 -7.597 -2.630 1.778 -99.200 -91.000 TYR 42 0.840 5.268 -4.717 0.175 -99.200 -91.000 TYR 43 0.840 12.046 1.697 1.245 -99.200 -91.000 TYR 49 0.840 16.674 10.688 -9.469 -99.200 -91.000 PHE 55 1.000 10.380 8.267 -3.654 -99.200 -91.000 HIS 67 0.900 -1.825 -6.228 -1.306 -99.200 -91.000 PHE 78 1.000 -6.212 -7.041 -5.658 -99.200 -91.000 TYR 98 0.840 12.037 8.800 0.830 -99.200 -91.000 TYR 105 0.840 20.471 10.856 7.106 -99.200 -91.000 TYR 106 0.840 18.637 11.675 0.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xykA11 VAL 121 HA -0.00 -0.08 0.14 -0.75 4.13 3.43 1xykA11 VAL 121 HB -0.01 0.01 0.03 -0.04 2.12 2.11 1xykA11 VAL 121 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.86 1xykA11 VAL 121 HG23 -0.01 -0.00 0.00 -0.04 0.95 0.90 1xykA11 VAL 122 H -0.00 0.05 0.04 -0.55 8.24 7.78 1xykA11 VAL 122 HA 0.01 -0.10 0.32 -0.75 4.13 3.61 1xykA11 VAL 122 HB 0.01 -0.03 0.08 -0.04 2.12 2.13 1xykA11 VAL 122 HG13 0.01 0.02 -0.06 -0.04 0.97 0.89 1xykA11 VAL 122 HG23 0.03 -0.02 0.03 -0.04 0.95 0.95 1xykA11 GLY 123 H 0.01 0.01 -0.19 -0.55 8.43 7.71 1xykA11 GLY 123 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 1xykA11 GLY 123 HA3 0.01 0.17 0.32 -0.51 4.01 4.00 1xykA11 GLY 124 H 0.02 0.11 -0.08 -0.55 8.43 7.93 1xykA11 GLY 124 HA2 0.01 0.07 0.25 -0.51 4.01 3.82 1xykA11 GLY 124 HA3 0.00 0.15 0.61 -0.51 4.01 4.25 1xykA11 LEU 125 H -0.00 0.06 0.05 -0.55 8.37 7.93 1xykA11 LEU 125 HA -0.03 0.07 0.27 -0.75 4.35 3.90 1xykA11 LEU 125 HB2 0.03 -0.07 -0.20 -0.04 1.64 1.36 1xykA11 LEU 125 HB3 0.01 -0.03 0.14 -0.04 1.64 1.71 1xykA11 LEU 125 HG -0.00 0.01 0.05 -0.04 1.64 1.66 1xykA11 LEU 125 HD13 0.19 0.02 -0.05 -0.04 0.93 1.05 1xykA11 LEU 125 HD23 -0.24 0.02 0.06 -0.04 0.89 0.69 1xykA11 GLY 126 H -0.09 0.08 0.17 -0.55 8.43 8.05 1xykA11 GLY 126 HA2 -0.04 0.18 0.65 -0.51 4.01 4.29 1xykA11 GLY 126 HA3 -0.08 -0.02 0.32 -0.51 4.01 3.72 1xykA11 GLY 127 H 0.04 0.07 0.04 -0.55 8.43 8.03 1xykA11 GLY 127 HA2 0.03 0.08 0.29 -0.51 4.01 3.90 1xykA11 GLY 127 HA3 0.05 0.15 0.71 -0.51 4.01 4.41 1xykA11 TYR 128 H 0.21 -0.10 -0.03 -0.55 8.29 7.81 1xykA11 TYR 128 HA -0.02 0.16 0.71 -0.75 4.56 4.65 1xykA11 TYR 128 HB2 0.02 -0.10 0.02 -0.04 3.06 2.97 1xykA11 TYR 128 HB3 0.09 0.06 0.02 -0.04 2.98 3.12 1xykA11 TYR 128 HD2 0.03 0.02 -0.37 -0.04 7.15 6.78 1xykA11 TYR 128 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.69 1xykA11 MET 129 H -0.06 0.57 0.27 -0.55 8.47 8.70 1xykA11 MET 129 HA -0.00 0.16 0.69 -0.75 4.52 4.61 1xykA11 MET 129 HB2 -0.56 -0.12 -0.18 -0.04 2.15 1.25 1xykA11 MET 129 HB3 -0.21 -0.00 0.02 -0.04 2.03 1.79 1xykA11 MET 129 HG2 -0.17 0.06 -0.00 -0.04 2.63 2.47 1xykA11 MET 129 HG3 -0.32 0.09 0.12 -0.04 2.56 2.41 1xykA11 MET 129 HE3 -0.97 -0.04 -0.32 -0.04 2.10 0.74 1xykA11 LEU 130 H 0.09 0.24 0.09 -0.55 8.37 8.24 1xykA11 LEU 130 HA 0.18 0.16 0.88 -0.75 4.35 4.82 1xykA11 LEU 130 HB2 0.19 -0.03 -0.12 -0.04 1.64 1.63 1xykA11 LEU 130 HB3 0.11 -0.01 0.11 -0.04 1.64 1.80 1xykA11 LEU 130 HG 0.05 0.23 -0.17 -0.04 1.64 1.71 1xykA11 LEU 130 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1xykA11 LEU 130 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 1xykA11 GLY 131 H 0.07 0.71 0.31 -0.55 8.43 8.98 1xykA11 GLY 131 HA2 0.16 0.02 0.47 -0.51 4.01 4.15 1xykA11 GLY 131 HA3 -0.06 -0.02 0.31 -0.51 4.01 3.73 1xykA11 SER 132 H -0.01 0.05 0.16 -0.55 8.46 8.11 1xykA11 SER 132 HA 0.02 0.07 0.40 -0.75 4.49 4.23 1xykA11 SER 132 HB2 0.01 0.09 -0.09 -0.04 3.95 3.92 1xykA11 SER 132 HB3 0.02 0.02 0.10 -0.04 3.93 4.03 1xykA11 ALA 133 H 0.01 0.08 0.18 -0.55 8.40 8.13 1xykA11 ALA 133 HA -0.00 0.30 0.62 -0.75 4.34 4.50 1xykA11 ALA 133 HB3 0.01 -0.01 0.07 -0.04 1.41 1.45 1xykA11 MET 134 H 0.01 0.43 0.26 -0.55 8.47 8.62 1xykA11 MET 134 HA 0.01 0.13 0.73 -0.75 4.52 4.65 1xykA11 MET 134 HB2 0.01 -0.09 0.12 -0.04 2.15 2.14 1xykA11 MET 134 HB3 0.01 0.02 -0.30 -0.04 2.03 1.71 1xykA11 MET 134 HG2 0.01 0.08 -0.00 -0.04 2.63 2.68 1xykA11 MET 134 HG3 0.01 0.15 0.01 -0.04 2.56 2.69 1xykA11 MET 134 HE3 -0.02 0.04 -0.02 -0.04 2.10 2.06 1xykA11 SER 135 H 0.02 0.11 0.11 -0.55 8.46 8.15 1xykA11 SER 135 HA 0.04 0.14 0.80 -0.75 4.49 4.71 1xykA11 SER 135 HB2 0.02 -0.01 0.06 -0.04 3.95 3.99 1xykA11 SER 135 HB3 0.02 -0.00 -0.05 -0.04 3.93 3.86 1xykA11 ARG 136 H 0.05 0.09 0.08 -0.55 8.46 8.13 1xykA11 ARG 136 HA 0.04 0.10 0.29 -0.75 4.34 4.02 1xykA11 ARG 136 HB2 0.05 0.10 -0.07 -0.04 1.90 1.95 1xykA11 ARG 136 HB3 0.07 0.05 -0.01 -0.04 1.80 1.87 1xykA11 ARG 136 HG2 0.08 0.00 0.05 -0.04 1.67 1.76 1xykA11 ARG 136 HG3 0.04 -0.05 0.10 -0.04 1.67 1.72 1xykA11 ARG 136 HD2 0.05 0.05 -0.14 -0.04 3.22 3.14 1xykA11 ARG 136 HD3 0.07 -0.09 -0.06 -0.04 3.22 3.10 1xykA11 PRO 137 HA 0.02 0.12 0.69 -0.51 4.44 4.76 1xykA11 PRO 137 HB2 0.01 -0.04 -0.06 -0.04 2.28 2.14 1xykA11 PRO 137 HB3 0.01 0.04 0.06 -0.04 2.02 2.10 1xykA11 PRO 137 HG2 0.02 -0.02 -0.03 -0.04 2.03 1.97 1xykA11 PRO 137 HG3 0.01 0.01 -0.04 -0.04 2.03 1.97 1xykA11 PRO 137 HD2 0.03 0.04 0.17 -0.04 3.68 3.88 1xykA11 PRO 137 HD3 0.02 0.32 0.19 -0.04 3.65 4.14 1xykA11 LEU 138 H 0.01 0.25 -0.00 -0.55 8.37 8.08 1xykA11 LEU 138 HA 0.05 0.06 0.63 -0.75 4.35 4.34 1xykA11 LEU 138 HB2 0.06 0.14 -0.19 -0.04 1.64 1.61 1xykA11 LEU 138 HB3 0.03 0.02 -0.13 -0.04 1.64 1.52 1xykA11 LEU 138 HG 0.06 0.01 -0.06 -0.04 1.64 1.61 1xykA11 LEU 138 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.79 1xykA11 LEU 138 HD23 0.10 0.01 -0.13 -0.04 0.89 0.83 1xykA11 ILE 139 H -0.05 0.17 0.03 -0.55 8.25 7.86 1xykA11 ILE 139 HA -0.10 0.11 0.67 -0.75 4.18 4.10 1xykA11 ILE 139 HB -0.48 -0.02 -0.01 -0.04 1.89 1.34 1xykA11 ILE 139 HG12 -0.12 0.10 -0.09 -0.04 1.49 1.33 1xykA11 ILE 139 HG13 -0.09 0.02 -0.08 -0.04 1.21 1.03 1xykA11 ILE 139 HG23 -0.31 0.03 -0.13 -0.04 0.93 0.48 1xykA11 ILE 139 HD13 -0.03 -0.02 -0.22 -0.04 0.88 0.58 1xykA11 HIS 140 H -0.04 0.18 0.12 -0.55 8.41 8.13 1xykA11 HIS 140 HA -0.08 0.06 0.44 -0.75 4.63 4.30 1xykA11 HIS 140 HB2 -0.04 0.06 0.07 -0.04 3.26 3.31 1xykA11 HIS 140 HB3 -0.08 0.04 0.19 -0.04 3.20 3.30 1xykA11 HIS 140 HD2 0.01 0.05 -0.00 -0.04 6.97 6.98 1xykA11 HIS 140 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.71 1xykA11 PHE 141 H -0.05 0.23 0.24 -0.55 8.34 8.20 1xykA11 PHE 141 HA -0.18 0.18 0.53 -0.75 4.62 4.40 1xykA11 PHE 141 HB2 -0.11 -0.07 0.04 -0.04 3.15 2.97 1xykA11 PHE 141 HB3 -0.11 -0.02 0.11 -0.04 3.06 3.00 1xykA11 PHE 141 HD2 -0.09 -0.01 0.05 -0.04 7.28 7.18 1xykA11 PHE 141 HE2 -0.12 0.09 0.09 -0.04 7.38 7.39 1xykA11 PHE 141 HZ -0.18 0.01 0.09 -0.04 7.32 7.20 1xykA11 GLY 142 H -0.78 0.07 -0.27 -0.55 8.43 6.91 1xykA11 GLY 142 HA2 -0.22 0.03 0.30 -0.51 4.01 3.61 1xykA11 GLY 142 HA3 -0.18 0.14 0.49 -0.51 4.01 3.95 1xykA11 ASN 143 H 0.02 0.05 -0.85 -0.55 8.53 7.21 1xykA11 ASN 143 HA 0.04 0.18 0.69 -0.75 4.76 4.92 1xykA11 ASN 143 HB2 0.04 -0.03 -0.04 -0.04 2.88 2.81 1xykA11 ASN 143 HB3 0.06 -0.25 0.12 -0.04 2.79 2.68 1xykA11 ASN 143 HD21 0.02 -0.04 0.01 -0.04 7.03 6.99 1xykA11 ASN 143 HD22 0.03 0.08 0.02 -0.04 7.74 7.83 1xykA11 ASP 144 H 0.07 0.02 0.19 -0.55 8.40 8.13 1xykA11 ASP 144 HA 0.05 0.23 0.82 -0.75 4.63 4.97 1xykA11 ASP 144 HB2 0.06 0.11 -0.04 -0.04 2.71 2.79 1xykA11 ASP 144 HB3 0.07 -0.00 0.10 -0.04 2.70 2.82 1xykA11 TYR 145 H 0.14 0.07 0.18 -0.55 8.29 8.13 1xykA11 TYR 145 HA 0.03 0.17 0.49 -0.75 4.56 4.49 1xykA11 TYR 145 HB2 0.00 0.10 0.13 -0.04 3.06 3.24 1xykA11 TYR 145 HB3 -0.02 -0.07 0.18 -0.04 2.98 3.03 1xykA11 TYR 145 HD2 -0.03 -0.02 -0.02 -0.04 7.15 7.03 1xykA11 TYR 145 HE2 -0.12 0.04 -0.05 -0.04 6.85 6.68 1xykA11 GLU 146 H 0.01 0.05 -0.09 -0.55 8.60 8.03 1xykA11 GLU 146 HA -0.42 0.13 0.32 -0.75 4.29 3.56 1xykA11 GLU 146 HB2 -0.05 -0.11 0.05 -0.04 2.09 1.93 1xykA11 GLU 146 HB3 -0.35 0.09 -0.13 -0.04 1.99 1.57 1xykA11 GLU 146 HG2 -0.21 0.07 0.02 -0.04 2.34 2.18 1xykA11 GLU 146 HG3 0.05 -0.03 0.02 -0.04 2.34 2.34 1xykA11 ASP 147 H -0.06 -0.06 -0.67 -0.55 8.40 7.07 1xykA11 ASP 147 HA 0.06 0.09 0.39 -0.75 4.63 4.41 1xykA11 ASP 147 HB2 0.10 0.06 0.01 -0.04 2.71 2.84 1xykA11 ASP 147 HB3 0.04 0.12 0.10 -0.04 2.70 2.91 1xykA11 ARG 148 H -0.05 0.58 -0.13 -0.55 8.46 8.31 1xykA11 ARG 148 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 1xykA11 ARG 148 HB2 -0.04 0.11 0.26 -0.04 1.90 2.19 1xykA11 ARG 148 HB3 -0.02 0.01 -0.01 -0.04 1.80 1.75 1xykA11 ARG 148 HG2 0.03 -0.01 0.01 -0.04 1.67 1.66 1xykA11 ARG 148 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 1xykA11 ARG 148 HD2 0.02 -0.03 0.05 -0.04 3.22 3.22 1xykA11 ARG 148 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 1xykA11 TYR 149 H -0.17 0.61 -0.13 -0.55 8.29 8.05 1xykA11 TYR 149 HA -0.07 0.01 0.25 -0.75 4.56 3.99 1xykA11 TYR 149 HB2 -0.52 -0.04 0.07 -0.04 3.06 2.52 1xykA11 TYR 149 HB3 -0.44 0.07 0.12 -0.04 2.98 2.70 1xykA11 TYR 149 HD2 -0.05 0.04 0.00 -0.04 7.15 7.10 1xykA11 TYR 149 HE2 0.10 0.00 -0.03 -0.04 6.85 6.89 1xykA11 TYR 150 H 0.05 0.28 -0.50 -0.55 8.29 7.57 1xykA11 TYR 150 HA -0.28 0.13 0.87 -0.75 4.56 4.52 1xykA11 TYR 150 HB2 -0.14 0.08 0.15 -0.04 3.06 3.12 1xykA11 TYR 150 HB3 -0.12 -0.01 0.01 -0.04 2.98 2.83 1xykA11 TYR 150 HD2 -0.49 0.02 -0.17 -0.04 7.15 6.48 1xykA11 TYR 150 HE2 -0.29 -0.02 -0.05 -0.04 6.85 6.45 1xykA11 ARG 151 H 0.07 0.70 0.21 -0.55 8.46 8.90 1xykA11 ARG 151 HA 0.06 -0.03 0.31 -0.75 4.34 3.93 1xykA11 ARG 151 HB2 0.03 -0.02 0.11 -0.04 1.90 1.99 1xykA11 ARG 151 HB3 0.03 -0.00 -0.10 -0.04 1.80 1.68 1xykA11 ARG 151 HG2 0.07 0.05 0.01 -0.04 1.67 1.76 1xykA11 ARG 151 HG3 0.05 -0.09 -0.17 -0.04 1.67 1.42 1xykA11 ARG 151 HD2 0.03 0.02 -0.03 -0.04 3.22 3.19 1xykA11 ARG 151 HD3 0.05 0.00 0.00 -0.04 3.22 3.23 1xykA11 GLU 152 H 0.02 0.57 -0.21 -0.55 8.60 8.43 1xykA11 GLU 152 HA 0.02 -0.00 0.30 -0.75 4.29 3.85 1xykA11 GLU 152 HB2 0.02 0.05 0.01 -0.04 2.09 2.13 1xykA11 GLU 152 HB3 0.03 -0.02 -0.00 -0.04 1.99 1.96 1xykA11 GLU 152 HG2 0.02 -0.07 0.03 -0.04 2.34 2.29 1xykA11 GLU 152 HG3 0.03 0.06 -0.06 -0.04 2.34 2.33 1xykA11 ASN 153 H 0.02 0.38 -0.21 -0.55 8.53 8.18 1xykA11 ASN 153 HA 0.26 0.14 0.76 -0.75 4.76 5.17 1xykA11 ASN 153 HB2 0.02 0.04 -0.01 -0.04 2.88 2.89 1xykA11 ASN 153 HB3 0.10 -0.03 0.12 -0.04 2.79 2.94 1xykA11 ASN 153 HD21 0.03 0.02 -0.12 -0.04 7.03 6.91 1xykA11 ASN 153 HD22 0.04 -0.00 -0.12 -0.04 7.74 7.62 1xykA11 MET 154 H 0.07 0.36 -0.00 -0.55 8.47 8.35 1xykA11 MET 154 HA -0.12 0.03 0.25 -0.75 4.52 3.92 1xykA11 MET 154 HB2 -0.07 -0.06 -0.07 -0.04 2.15 1.92 1xykA11 MET 154 HB3 0.05 0.06 0.01 -0.04 2.03 2.11 1xykA11 MET 154 HG2 0.06 0.01 -0.19 -0.04 2.63 2.46 1xykA11 MET 154 HG3 -0.03 -0.03 -0.08 -0.04 2.56 2.37 1xykA11 MET 154 HE3 0.10 -0.03 -0.13 -0.04 2.10 2.00 1xykA11 TYR 155 H 0.35 0.12 -0.18 -0.55 8.29 8.03 1xykA11 TYR 155 HA 0.02 0.04 0.33 -0.75 4.56 4.20 1xykA11 TYR 155 HB2 0.01 0.01 0.11 -0.04 3.06 3.15 1xykA11 TYR 155 HB3 0.01 -0.03 0.08 -0.04 2.98 3.00 1xykA11 TYR 155 HD2 0.00 -0.08 -0.17 -0.04 7.15 6.86 1xykA11 TYR 155 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 1xykA11 ARG 156 H -0.13 0.34 -0.54 -0.55 8.46 7.58 1xykA11 ARG 156 HA -0.35 0.06 0.65 -0.75 4.34 3.95 1xykA11 ARG 156 HB2 -0.15 0.12 0.09 -0.04 1.90 1.92 1xykA11 ARG 156 HB3 -0.21 -0.07 0.08 -0.04 1.80 1.56 1xykA11 ARG 156 HG2 -0.29 -0.04 0.03 -0.04 1.67 1.32 1xykA11 ARG 156 HG3 -0.92 -0.04 -0.06 -0.04 1.67 0.61 1xykA11 ARG 156 HD2 -0.10 -0.06 0.01 -0.04 3.22 3.03 1xykA11 ARG 156 HD3 -0.11 0.17 0.08 -0.04 3.22 3.32 1xykA11 TYR 157 H 0.15 0.55 0.01 -0.55 8.29 8.44 1xykA11 TYR 157 HA -0.03 0.05 0.63 -0.75 4.56 4.46 1xykA11 TYR 157 HB2 -0.08 0.13 0.12 -0.04 3.06 3.19 1xykA11 TYR 157 HB3 -0.00 0.04 0.01 -0.04 2.98 2.99 1xykA11 TYR 157 HD2 -0.11 0.04 0.03 -0.04 7.15 7.08 1xykA11 TYR 157 HE2 -0.18 -0.04 -0.00 -0.04 6.85 6.59 1xykA11 PRO 158 HA 0.05 0.09 0.35 -0.51 4.44 4.41 1xykA11 PRO 158 HB2 0.10 -0.03 -0.01 -0.04 2.28 2.30 1xykA11 PRO 158 HB3 0.09 0.04 0.09 -0.04 2.02 2.20 1xykA11 PRO 158 HG2 0.22 0.03 0.13 -0.04 2.03 2.37 1xykA11 PRO 158 HG3 0.37 0.03 0.08 -0.04 2.03 2.47 1xykA11 PRO 158 HD2 0.33 0.03 0.20 -0.04 3.68 4.20 1xykA11 PRO 158 HD3 0.10 0.15 0.22 -0.04 3.65 4.08 1xykA11 ASP 159 H 0.03 0.18 0.13 -0.55 8.40 8.19 1xykA11 ASP 159 HA 0.03 0.15 0.53 -0.75 4.63 4.59 1xykA11 ASP 159 HB2 0.02 -0.02 0.17 -0.04 2.71 2.84 1xykA11 ASP 159 HB3 0.02 -0.08 0.11 -0.04 2.70 2.72 1xykA11 GLN 160 H -0.01 0.22 -0.52 -0.55 8.47 7.61 1xykA11 GLN 160 HA -0.08 0.24 0.62 -0.75 4.36 4.38 1xykA11 GLN 160 HB2 -0.17 -0.05 -0.16 -0.04 2.15 1.73 1xykA11 GLN 160 HB3 -0.11 0.17 -0.07 -0.04 2.02 1.97 1xykA11 GLN 160 HG2 -0.01 0.10 -0.45 -0.04 2.40 1.99 1xykA11 GLN 160 HG3 -0.00 -0.12 -0.24 -0.04 2.39 1.98 1xykA11 GLN 160 HE21 -0.01 0.43 -0.10 -0.04 6.97 7.25 1xykA11 GLN 160 HE22 0.03 -0.06 -0.05 -0.04 7.69 7.56 1xykA11 VAL 161 H -0.20 0.18 0.08 -0.55 8.24 7.75 1xykA11 VAL 161 HA -0.53 0.19 0.61 -0.75 4.13 3.65 1xykA11 VAL 161 HB -0.08 -0.06 0.08 -0.04 2.12 2.02 1xykA11 VAL 161 HG13 -0.07 0.06 -0.21 -0.04 0.97 0.70 1xykA11 VAL 161 HG23 -0.12 -0.01 -0.19 -0.04 0.95 0.60 1xykA11 TYR 162 H 0.05 0.20 0.13 -0.55 8.29 8.12 1xykA11 TYR 162 HA 0.24 0.28 0.99 -0.75 4.56 5.31 1xykA11 TYR 162 HB2 0.02 -0.06 0.03 -0.04 3.06 3.02 1xykA11 TYR 162 HB3 0.16 0.10 0.01 -0.04 2.98 3.22 1xykA11 TYR 162 HD2 0.04 0.02 -0.07 -0.04 7.15 7.10 1xykA11 TYR 162 HE2 0.07 0.04 -0.05 -0.04 6.85 6.87 1xykA11 TYR 163 H 0.37 0.34 0.06 -0.55 8.29 8.51 1xykA11 TYR 163 HA 0.17 0.14 0.74 -0.75 4.56 4.86 1xykA11 TYR 163 HB2 -0.11 -0.04 0.10 -0.04 3.06 2.97 1xykA11 TYR 163 HB3 -0.03 0.01 -0.36 -0.04 2.98 2.55 1xykA11 TYR 163 HD2 0.01 0.03 -0.14 -0.04 7.15 7.00 1xykA11 TYR 163 HE2 0.05 0.04 -0.32 -0.04 6.85 6.58 1xykA11 ARG 164 H -0.00 0.29 0.20 -0.55 8.46 8.39 1xykA11 ARG 164 HA -0.37 0.18 0.57 -0.75 4.34 3.97 1xykA11 ARG 164 HB2 -0.13 -0.08 -0.05 -0.04 1.90 1.60 1xykA11 ARG 164 HB3 -0.18 0.12 -0.00 -0.04 1.80 1.69 1xykA11 ARG 164 HG2 -0.32 0.04 -0.04 -0.04 1.67 1.31 1xykA11 ARG 164 HG3 -0.48 0.13 0.00 -0.04 1.67 1.27 1xykA11 ARG 164 HD2 -1.12 0.07 -0.14 -0.04 3.22 1.99 1xykA11 ARG 164 HD3 -0.28 -0.23 -0.52 -0.04 3.22 2.15 1xykA11 PRO 165 HA 0.04 0.04 0.37 -0.51 4.44 4.38 1xykA11 PRO 165 HB2 -0.06 0.07 0.11 -0.04 2.28 2.36 1xykA11 PRO 165 HB3 -0.09 0.04 0.05 -0.04 2.02 1.98 1xykA11 PRO 165 HG2 -0.08 0.07 0.10 -0.04 2.03 2.08 1xykA11 PRO 165 HG3 -0.11 0.07 0.07 -0.04 2.03 2.02 1xykA11 PRO 165 HD2 -0.14 0.13 0.05 -0.04 3.68 3.68 1xykA11 PRO 165 HD3 -0.23 0.14 0.16 -0.04 3.65 3.67 1xykA11 VAL 166 H 0.11 0.31 0.30 -0.55 8.24 8.41 1xykA11 VAL 166 HA 0.05 0.10 0.30 -0.75 4.13 3.82 1xykA11 VAL 166 HB 0.11 -0.01 0.09 -0.04 2.12 2.26 1xykA11 VAL 166 HG13 0.21 0.04 0.13 -0.04 0.97 1.31 1xykA11 VAL 166 HG23 0.28 -0.04 -0.06 -0.04 0.95 1.09 1xykA11 ASP 167 H -0.04 0.03 -0.20 -0.55 8.40 7.64 1xykA11 ASP 167 HA -0.68 0.01 0.20 -0.75 4.63 3.41 1xykA11 ASP 167 HB2 -0.06 0.15 -0.17 -0.04 2.71 2.59 1xykA11 ASP 167 HB3 -0.08 0.03 0.12 -0.04 2.70 2.73 1xykA11 GLN 168 H -0.06 -0.03 -0.55 -0.55 8.47 7.28 1xykA11 GLN 168 HA 0.14 0.15 0.45 -0.75 4.36 4.34 1xykA11 GLN 168 HB2 -0.01 0.27 -0.16 -0.04 2.15 2.20 1xykA11 GLN 168 HB3 -0.04 -0.22 0.08 -0.04 2.02 1.80 1xykA11 GLN 168 HG2 -0.68 -0.08 -0.04 -0.04 2.40 1.56 1xykA11 GLN 168 HG3 -0.15 0.06 0.08 -0.04 2.39 2.35 1xykA11 GLN 168 HE21 -0.02 0.12 0.03 -0.04 6.97 7.06 1xykA11 GLN 168 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 1xykA11 TYR 169 H 0.12 0.18 0.04 -0.55 8.29 8.08 1xykA11 TYR 169 HA 0.05 0.10 0.41 -0.75 4.56 4.37 1xykA11 TYR 169 HB2 0.12 -0.02 0.18 -0.04 3.06 3.31 1xykA11 TYR 169 HB3 0.02 -0.12 0.05 -0.04 2.98 2.89 1xykA11 TYR 169 HD2 0.05 0.01 0.05 -0.04 7.15 7.22 1xykA11 TYR 169 HE2 0.03 0.06 0.02 -0.04 6.85 6.92 1xykA11 SER 170 H 0.09 0.27 0.20 -0.55 8.46 8.47 1xykA11 SER 170 HA 0.08 0.08 0.43 -0.75 4.49 4.33 1xykA11 SER 170 HB2 0.07 0.06 -0.06 -0.04 3.95 3.98 1xykA11 SER 170 HB3 0.32 0.04 0.02 -0.04 3.93 4.27 1xykA11 ASN 171 H -0.26 0.02 -0.41 -0.55 8.53 7.33 1xykA11 ASN 171 HA -0.90 -0.07 0.30 -0.75 4.76 3.33 1xykA11 ASN 171 HB2 -0.21 0.04 0.08 -0.04 2.88 2.75 1xykA11 ASN 171 HB3 -0.45 0.12 0.18 -0.04 2.79 2.60 1xykA11 ASN 171 HD21 -0.10 0.03 -0.05 -0.04 7.03 6.88 1xykA11 ASN 171 HD22 -0.03 0.02 -0.07 -0.04 7.74 7.61 1xykA11 GLN 172 H -0.15 0.04 -0.10 -0.55 8.47 7.71 1xykA11 GLN 172 HA -0.01 0.28 0.81 -0.75 4.36 4.69 1xykA11 GLN 172 HB2 0.19 0.03 0.04 -0.04 2.15 2.37 1xykA11 GLN 172 HB3 -0.07 -0.10 0.17 -0.04 2.02 1.98 1xykA11 GLN 172 HG2 -0.24 0.06 0.05 -0.04 2.40 2.22 1xykA11 GLN 172 HG3 -0.19 -0.17 0.09 -0.04 2.39 2.08 1xykA11 GLN 172 HE21 0.11 -0.02 0.02 -0.04 6.97 7.04 1xykA11 GLN 172 HE22 0.04 0.05 -0.01 -0.04 7.69 7.73 1xykA11 ASN 173 H -0.06 -0.06 0.11 -0.55 8.53 7.97 1xykA11 ASN 173 HA -0.01 0.28 0.85 -0.75 4.76 5.13 1xykA11 ASN 173 HB2 -0.03 0.06 -0.07 -0.04 2.88 2.79 1xykA11 ASN 173 HB3 -0.05 -0.07 0.06 -0.04 2.79 2.68 1xykA11 ASN 173 HD21 -0.01 -0.04 -0.56 -0.04 7.03 6.39 1xykA11 ASN 173 HD22 -0.01 0.02 -0.10 -0.04 7.74 7.62 1xykA11 ASN 174 H -0.02 -0.06 0.10 -0.55 8.53 8.00 1xykA11 ASN 174 HA 0.01 0.17 0.53 -0.75 4.76 4.72 1xykA11 ASN 174 HB2 0.00 0.06 0.17 -0.04 2.88 3.07 1xykA11 ASN 174 HB3 -0.02 0.10 0.13 -0.04 2.79 2.95 1xykA11 ASN 174 HD21 -0.15 0.05 0.08 -0.04 7.03 6.96 1xykA11 ASN 174 HD22 -0.06 0.10 0.07 -0.04 7.74 7.80 1xykA11 PHE 175 H 0.06 0.16 0.10 -0.55 8.34 8.11 1xykA11 PHE 175 HA -0.03 0.13 0.31 -0.75 4.62 4.27 1xykA11 PHE 175 HB2 -0.06 -0.16 -0.25 -0.04 3.15 2.64 1xykA11 PHE 175 HB3 -0.07 0.11 -0.25 -0.04 3.06 2.81 1xykA11 PHE 175 HD2 -0.10 -0.11 0.01 -0.04 7.28 7.04 1xykA11 PHE 175 HE2 -0.36 0.06 0.01 -0.04 7.38 7.05 1xykA11 PHE 175 HZ -2.32 0.01 0.02 -0.04 7.32 5.00 1xykA11 VAL 176 H 0.49 0.15 0.09 -0.55 8.24 8.42 1xykA11 VAL 176 HA 0.01 0.05 0.48 -0.75 4.13 3.91 1xykA11 VAL 176 HB 0.05 0.05 -0.01 -0.04 2.12 2.16 1xykA11 VAL 176 HG13 0.13 0.05 0.06 -0.04 0.97 1.16 1xykA11 VAL 176 HG23 0.13 0.02 0.00 -0.04 0.95 1.06 1xykA11 ARG 177 H 0.06 0.49 -0.07 -0.55 8.46 8.38 1xykA11 ARG 177 HA 0.01 0.01 0.28 -0.75 4.34 3.88 1xykA11 ARG 177 HB2 0.02 0.21 0.25 -0.04 1.90 2.34 1xykA11 ARG 177 HB3 0.01 -0.10 0.14 -0.04 1.80 1.81 1xykA11 ARG 177 HG2 0.00 -0.03 0.05 -0.04 1.67 1.65 1xykA11 ARG 177 HG3 0.00 0.03 0.02 -0.04 1.67 1.69 1xykA11 ARG 177 HD2 -0.00 -0.02 -0.18 -0.04 3.22 2.97 1xykA11 ARG 177 HD3 -0.00 -0.05 -0.06 -0.04 3.22 3.07 1xykA11 ASP 178 H 0.01 0.26 -0.68 -0.55 8.40 7.44 1xykA11 ASP 178 HA 0.00 0.05 0.41 -0.75 4.63 4.34 1xykA11 ASP 178 HB2 0.01 -0.15 -0.09 -0.04 2.71 2.43 1xykA11 ASP 178 HB3 0.03 0.06 -0.00 -0.04 2.70 2.75 1xykA11 CYS 179 H -0.03 0.69 -0.04 -0.55 8.50 8.58 1xykA11 CYS 179 HA 0.03 0.07 0.33 -0.75 4.58 4.26 1xykA11 CYS 179 HB2 -0.10 -0.01 0.01 -0.04 2.97 2.82 1xykA11 CYS 179 HB3 -0.05 0.07 0.14 -0.04 2.97 3.09 1xykA11 VAL 180 H -0.02 0.76 -0.12 -0.55 8.24 8.31 1xykA11 VAL 180 HA -0.03 -0.02 0.42 -0.75 4.13 3.75 1xykA11 VAL 180 HB -0.02 0.16 0.11 -0.04 2.12 2.34 1xykA11 VAL 180 HG13 -0.03 -0.02 -0.04 -0.04 0.97 0.84 1xykA11 VAL 180 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.85 1xykA11 ASN 181 H -0.03 0.51 -0.14 -0.55 8.53 8.32 1xykA11 ASN 181 HA -0.06 -0.03 0.38 -0.75 4.76 4.31 1xykA11 ASN 181 HB2 -0.04 0.14 0.17 -0.04 2.88 3.12 1xykA11 ASN 181 HB3 -0.04 -0.06 0.03 -0.04 2.79 2.68 1xykA11 ASN 181 HD21 -0.01 0.00 0.07 -0.04 7.03 7.05 1xykA11 ASN 181 HD22 -0.01 -0.08 -0.04 -0.04 7.74 7.57 1xykA11 ILE 182 H -0.08 0.49 -0.12 -0.55 8.25 7.99 1xykA11 ILE 182 HA -0.20 0.05 0.53 -0.75 4.18 3.80 1xykA11 ILE 182 HB -0.23 0.14 0.11 -0.04 1.89 1.87 1xykA11 ILE 182 HG12 -0.10 0.20 -0.11 -0.04 1.49 1.44 1xykA11 ILE 182 HG13 -0.41 -0.03 -0.07 -0.04 1.21 0.66 1xykA11 ILE 182 HG23 -1.00 -0.02 -0.03 -0.04 0.93 -0.16 1xykA11 ILE 182 HD13 -0.14 -0.02 -0.08 -0.04 0.88 0.60 1xykA11 THR 183 H -0.02 0.70 0.03 -0.55 8.28 8.44 1xykA11 THR 183 HA 0.22 -0.00 0.46 -0.75 4.39 4.32 1xykA11 THR 183 HB -0.01 0.05 0.22 -0.04 4.32 4.54 1xykA11 THR 183 HG23 0.06 -0.00 0.00 -0.04 1.22 1.24 1xykA11 VAL 184 H -0.10 0.67 -0.04 -0.55 8.24 8.22 1xykA11 VAL 184 HA -0.29 0.00 0.42 -0.75 4.13 3.51 1xykA11 VAL 184 HB -0.11 0.16 0.15 -0.04 2.12 2.29 1xykA11 VAL 184 HG13 -0.21 -0.03 -0.02 -0.04 0.97 0.66 1xykA11 VAL 184 HG23 -0.17 -0.02 0.03 -0.04 0.95 0.75 1xykA11 LYS 185 H -0.09 0.37 -0.43 -0.55 8.42 7.71 1xykA11 LYS 185 HA -0.03 -0.06 0.52 -0.75 4.32 4.00 1xykA11 LYS 185 HB2 -0.12 0.09 0.32 -0.04 1.87 2.12 1xykA11 LYS 185 HB3 -0.11 -0.02 0.07 -0.04 1.79 1.69 1xykA11 LYS 185 HG2 -0.03 -0.08 0.10 -0.04 1.46 1.40 1xykA11 LYS 185 HG3 -0.05 0.06 0.08 -0.04 1.46 1.50 1xykA11 LYS 185 HD2 -0.08 0.00 0.01 -0.04 1.69 1.58 1xykA11 LYS 185 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 1xykA11 LYS 185 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.92 1xykA11 LYS 185 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1xykA11 GLN 186 H -0.12 0.68 0.01 -0.55 8.47 8.50 1xykA11 GLN 186 HA -0.10 -0.02 0.45 -0.75 4.36 3.93 1xykA11 GLN 186 HB2 -0.31 0.14 0.15 -0.04 2.15 2.09 1xykA11 GLN 186 HB3 -0.29 -0.03 0.14 -0.04 2.02 1.79 1xykA11 GLN 186 HG2 -0.93 -0.06 0.04 -0.04 2.40 1.41 1xykA11 GLN 186 HG3 -0.30 -0.05 0.07 -0.04 2.39 2.06 1xykA11 GLN 186 HE21 -1.25 -0.02 -0.08 -0.04 6.97 5.58 1xykA11 GLN 186 HE22 -0.41 -0.04 -0.12 -0.04 7.69 7.07 1xykA11 HIS 187 H 0.13 0.24 -0.88 -0.55 8.41 7.35 1xykA11 HIS 187 HA 0.07 0.12 0.79 -0.75 4.63 4.86 1xykA11 HIS 187 HB2 -0.08 0.10 0.17 -0.04 3.26 3.41 1xykA11 HIS 187 HB3 0.28 -0.09 0.04 -0.04 3.20 3.39 1xykA11 HIS 187 HD2 0.05 -0.01 -0.53 -0.04 6.97 6.45 1xykA11 HIS 187 HE1 0.07 0.01 0.03 -0.04 7.75 7.82 1xykA11 THR 188 H 0.11 0.66 0.31 -0.55 8.28 8.82 1xykA11 THR 188 HA 0.32 -0.00 0.36 -0.75 4.39 4.31 1xykA11 THR 188 HB 0.10 -0.01 0.05 -0.04 4.32 4.42 1xykA11 THR 188 HG23 0.12 0.02 0.03 -0.04 1.22 1.35 1xykA11 VAL 189 H 0.04 0.54 0.02 -0.55 8.24 8.29 1xykA11 VAL 189 HA 0.02 0.08 0.55 -0.75 4.13 4.02 1xykA11 VAL 189 HB -0.01 0.00 0.03 -0.04 2.12 2.10 1xykA11 VAL 189 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.88 1xykA11 VAL 189 HG23 -0.01 0.04 0.04 -0.04 0.95 0.99 1xykA11 THR 190 H 0.02 0.12 -0.36 -0.55 8.28 7.51 1xykA11 THR 190 HA -0.02 0.04 0.32 -0.75 4.39 3.97 1xykA11 THR 190 HB -0.00 0.15 0.09 -0.04 4.32 4.52 1xykA11 THR 190 HG23 -0.06 -0.01 -0.09 -0.04 1.22 1.02 1xykA11 THR 191 H 0.06 0.59 -0.12 -0.55 8.28 8.26 1xykA11 THR 191 HA -0.04 -0.04 0.30 -0.75 4.39 3.85 1xykA11 THR 191 HB -0.12 -0.00 -0.03 -0.04 4.32 4.13 1xykA11 THR 191 HG23 -0.14 0.00 -0.05 -0.04 1.22 0.99 1xykA11 THR 192 H 0.03 0.52 -0.17 -0.55 8.28 8.11 1xykA11 THR 192 HA -0.00 -0.01 0.45 -0.75 4.39 4.07 1xykA11 THR 192 HB 0.01 0.06 0.21 -0.04 4.32 4.56 1xykA11 THR 192 HG23 0.01 -0.03 -0.02 -0.04 1.22 1.14 1xykA11 THR 193 H -0.00 0.59 -0.17 -0.55 8.28 8.14 1xykA11 THR 193 HA -0.01 -0.02 0.44 -0.75 4.39 4.05 1xykA11 THR 193 HB -0.01 0.13 0.18 -0.04 4.32 4.58 1xykA11 THR 193 HG23 -0.02 -0.03 -0.09 -0.04 1.22 1.04 1xykA11 LYS 194 H -0.02 0.35 -0.26 -0.55 8.42 7.93 1xykA11 LYS 194 HA -0.03 0.05 0.60 -0.75 4.32 4.19 1xykA11 LYS 194 HB2 -0.04 -0.07 0.12 -0.04 1.87 1.84 1xykA11 LYS 194 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.74 1xykA11 LYS 194 HG2 -0.03 -0.01 -0.08 -0.04 1.46 1.30 1xykA11 LYS 194 HG3 -0.03 0.10 -0.00 -0.04 1.46 1.48 1xykA11 LYS 194 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.60 1xykA11 LYS 194 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 1xykA11 LYS 194 HE2 -0.05 -0.03 -0.05 -0.04 2.99 2.82 1xykA11 LYS 194 HE3 -0.06 -0.01 -0.05 -0.04 2.99 2.84 1xykA11 GLY 195 H -0.05 -0.01 -0.02 -0.55 8.43 7.81 1xykA11 GLY 195 HA2 -0.04 0.09 0.30 -0.51 4.01 3.85 1xykA11 GLY 195 HA3 -0.04 0.01 0.58 -0.51 4.01 4.06 1xykA11 GLU 196 H -0.07 0.42 0.13 -0.55 8.60 8.54 1xykA11 GLU 196 HA -0.10 0.09 0.24 -0.75 4.29 3.76 1xykA11 GLU 196 HB2 -0.15 0.13 -0.05 -0.04 2.09 1.98 1xykA11 GLU 196 HB3 -0.29 -0.07 -0.09 -0.04 1.99 1.50 1xykA11 GLU 196 HG2 -0.29 -0.06 -0.00 -0.04 2.34 1.95 1xykA11 GLU 196 HG3 -0.14 0.07 0.14 -0.04 2.34 2.37 1xykA11 ASN 197 H -0.16 0.28 0.12 -0.55 8.53 8.22 1xykA11 ASN 197 HA -0.06 0.12 0.80 -0.75 4.76 4.87 1xykA11 ASN 197 HB2 -0.03 -0.02 0.01 -0.04 2.88 2.79 1xykA11 ASN 197 HB3 -0.00 0.03 -0.02 -0.04 2.79 2.76 1xykA11 ASN 197 HD21 -0.03 0.18 -0.36 -0.04 7.03 6.79 1xykA11 ASN 197 HD22 -0.00 0.00 -0.02 -0.04 7.74 7.68 1xykA11 PHE 198 H 0.13 0.16 0.14 -0.55 8.34 8.21 1xykA11 PHE 198 HA 0.06 0.09 0.48 -0.75 4.62 4.50 1xykA11 PHE 198 HB2 0.04 0.03 0.10 -0.04 3.15 3.27 1xykA11 PHE 198 HB3 0.06 -0.02 -0.03 -0.04 3.06 3.02 1xykA11 PHE 198 HD2 0.08 -0.04 0.02 -0.04 7.28 7.29 1xykA11 PHE 198 HE2 0.11 0.04 -0.16 -0.04 7.38 7.32 1xykA11 PHE 198 HZ 0.17 0.06 -0.05 -0.04 7.32 7.46 1xykA11 THR 199 H 0.31 0.13 0.23 -0.55 8.28 8.40 1xykA11 THR 199 HA 0.10 0.27 0.82 -0.75 4.39 4.83 1xykA11 THR 199 HB 0.08 -0.11 0.08 -0.04 4.32 4.33 1xykA11 THR 199 HG23 0.07 0.08 -0.02 -0.04 1.22 1.30 1xykA11 GLU 200 H 0.06 0.27 0.20 -0.55 8.60 8.58 1xykA11 GLU 200 HA 0.05 0.09 0.45 -0.75 4.29 4.13 1xykA11 GLU 200 HB2 0.03 0.02 0.18 -0.04 2.09 2.27 1xykA11 GLU 200 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 1xykA11 GLU 200 HG2 0.04 0.00 0.05 -0.04 2.34 2.38 1xykA11 GLU 200 HG3 0.02 0.06 0.05 -0.04 2.34 2.44 1xykA11 THR 201 H 0.04 0.08 -0.20 -0.55 8.28 7.65 1xykA11 THR 201 HA -0.01 0.14 0.50 -0.75 4.39 4.27 1xykA11 THR 201 HB 0.00 0.01 0.00 -0.04 4.32 4.29 1xykA11 THR 201 HG23 -0.09 0.02 -0.04 -0.04 1.22 1.08 1xykA11 ASP 202 H 0.13 0.24 -0.28 -0.55 8.40 7.95 1xykA11 ASP 202 HA 0.32 0.16 0.63 -0.75 4.63 4.98 1xykA11 ASP 202 HB2 0.36 0.03 0.14 -0.04 2.71 3.20 1xykA11 ASP 202 HB3 0.31 -0.02 0.26 -0.04 2.70 3.21 1xykA11 MET 203 H 0.11 0.54 0.08 -0.55 8.47 8.65 1xykA11 MET 203 HA 0.02 -0.02 0.26 -0.75 4.52 4.02 1xykA11 MET 203 HB2 0.04 0.07 0.14 -0.04 2.15 2.35 1xykA11 MET 203 HB3 -0.00 0.03 -0.01 -0.04 2.03 2.01 1xykA11 MET 203 HG2 -0.02 0.04 -0.04 -0.04 2.63 2.57 1xykA11 MET 203 HG3 -0.09 -0.01 0.02 -0.04 2.56 2.45 1xykA11 MET 203 HE3 -0.17 0.00 -0.06 -0.04 2.10 1.83 1xykA11 LYS 204 H 0.01 0.35 -0.36 -0.55 8.42 7.86 1xykA11 LYS 204 HA 0.01 0.03 0.39 -0.75 4.32 4.00 1xykA11 LYS 204 HB2 -0.01 0.18 0.17 -0.04 1.87 2.17 1xykA11 LYS 204 HB3 -0.05 0.02 -0.01 -0.04 1.79 1.70 1xykA11 LYS 204 HG2 0.00 -0.01 0.04 -0.04 1.46 1.45 1xykA11 LYS 204 HG3 0.03 -0.01 0.11 -0.04 1.46 1.54 1xykA11 LYS 204 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 1xykA11 LYS 204 HD3 0.01 0.05 0.03 -0.04 1.68 1.72 1xykA11 LYS 204 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1xykA11 LYS 204 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1xykA11 ILE 205 H -0.10 0.45 -0.43 -0.55 8.25 7.62 1xykA11 ILE 205 HA -0.06 0.12 0.82 -0.75 4.18 4.30 1xykA11 ILE 205 HB -0.73 0.10 0.18 -0.04 1.89 1.39 1xykA11 ILE 205 HG12 -1.05 -0.03 -0.10 -0.04 1.49 0.28 1xykA11 ILE 205 HG13 -0.35 0.12 -0.06 -0.04 1.21 0.88 1xykA11 ILE 205 HG23 -1.38 -0.01 -0.03 -0.04 0.93 -0.53 1xykA11 ILE 205 HD13 -0.43 -0.00 0.00 -0.04 0.88 0.40 1xykA11 MET 206 H -0.02 0.64 0.15 -0.55 8.47 8.68 1xykA11 MET 206 HA 0.10 0.07 0.31 -0.75 4.52 4.25 1xykA11 MET 206 HB2 0.15 0.07 -0.12 -0.04 2.15 2.21 1xykA11 MET 206 HB3 0.02 -0.01 0.01 -0.04 2.03 2.00 1xykA11 MET 206 HG2 0.26 0.04 0.03 -0.04 2.63 2.92 1xykA11 MET 206 HG3 0.24 -0.03 -0.04 -0.04 2.56 2.70 1xykA11 MET 206 HE3 -0.25 -0.01 -0.08 -0.04 2.10 1.72 1xykA11 GLU 207 H 0.00 0.71 -0.00 -0.55 8.60 8.76 1xykA11 GLU 207 HA -0.01 0.00 0.50 -0.75 4.29 4.02 1xykA11 GLU 207 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.07 1xykA11 GLU 207 HB3 0.00 0.17 0.08 -0.04 1.99 2.20 1xykA11 GLU 207 HG2 0.01 0.05 -0.36 -0.04 2.34 1.99 1xykA11 GLU 207 HG3 -0.00 -0.08 -0.09 -0.04 2.34 2.13 1xykA11 ARG 208 H 0.05 0.20 -0.44 -0.55 8.46 7.72 1xykA11 ARG 208 HA 0.01 -0.00 0.28 -0.75 4.34 3.86 1xykA11 ARG 208 HB2 0.21 0.12 0.10 -0.04 1.90 2.28 1xykA11 ARG 208 HB3 0.09 -0.01 -0.01 -0.04 1.80 1.82 1xykA11 ARG 208 HG2 -0.21 -0.01 -0.00 -0.04 1.67 1.41 1xykA11 ARG 208 HG3 -0.07 -0.06 0.04 -0.04 1.67 1.54 1xykA11 ARG 208 HD2 -0.00 -0.04 0.00 -0.04 3.22 3.14 1xykA11 ARG 208 HD3 0.06 -0.06 -0.00 -0.04 3.22 3.18 1xykA11 VAL 209 H 0.05 0.49 -0.28 -0.55 8.24 7.96 1xykA11 VAL 209 HA 0.02 0.01 0.43 -0.75 4.13 3.84 1xykA11 VAL 209 HB 0.07 0.06 0.10 -0.04 2.12 2.31 1xykA11 VAL 209 HG13 0.05 0.02 -0.11 -0.04 0.97 0.89 1xykA11 VAL 209 HG23 0.13 0.01 -0.04 -0.04 0.95 1.01 1xykA11 VAL 210 H 0.02 0.74 0.11 -0.55 8.24 8.55 1xykA11 VAL 210 HA -0.00 0.06 0.37 -0.75 4.13 3.81 1xykA11 VAL 210 HB -0.02 0.09 0.19 -0.04 2.12 2.34 1xykA11 VAL 210 HG13 -0.03 -0.03 -0.08 -0.04 0.97 0.79 1xykA11 VAL 210 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 1xykA11 GLU 211 H -0.00 0.76 -0.13 -0.55 8.60 8.69 1xykA11 GLU 211 HA 0.00 -0.06 0.39 -0.75 4.29 3.87 1xykA11 GLU 211 HB2 0.00 -0.04 0.03 -0.04 2.09 2.04 1xykA11 GLU 211 HB3 0.00 0.16 0.05 -0.04 1.99 2.16 1xykA11 GLU 211 HG2 0.01 0.03 -0.23 -0.04 2.34 2.11 1xykA11 GLU 211 HG3 0.02 -0.14 -0.03 -0.04 2.34 2.15 1xykA11 GLN 212 H -0.00 0.46 -0.21 -0.55 8.47 8.17 1xykA11 GLN 212 HA 0.01 -0.03 0.42 -0.75 4.36 4.00 1xykA11 GLN 212 HB2 -0.02 0.00 0.13 -0.04 2.15 2.22 1xykA11 GLN 212 HB3 -0.00 0.17 0.23 -0.04 2.02 2.38 1xykA11 GLN 212 HG2 0.00 0.04 -0.14 -0.04 2.40 2.26 1xykA11 GLN 212 HG3 0.00 -0.11 -0.01 -0.04 2.39 2.23 1xykA11 GLN 212 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 1xykA11 GLN 212 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.62 1xykA11 MET 213 H 0.00 0.70 -0.14 -0.55 8.47 8.48 1xykA11 MET 213 HA 0.00 -0.01 0.32 -0.75 4.52 4.08 1xykA11 MET 213 HB2 -0.01 0.09 0.11 -0.04 2.15 2.30 1xykA11 MET 213 HB3 -0.02 -0.05 -0.13 -0.04 2.03 1.80 1xykA11 MET 213 HG2 0.01 0.01 -0.04 -0.04 2.63 2.57 1xykA11 MET 213 HG3 0.01 0.01 0.00 -0.04 2.56 2.54 1xykA11 MET 213 HE3 0.01 -0.01 -0.10 -0.04 2.10 1.96 1xykA11 CYS 214 H -0.02 0.64 -0.18 -0.55 8.50 8.40 1xykA11 CYS 214 HA -0.07 -0.03 0.41 -0.75 4.58 4.14 1xykA11 CYS 214 HB2 0.00 0.13 0.11 -0.04 2.97 3.17 1xykA11 CYS 214 HB3 -0.10 -0.12 0.01 -0.04 2.97 2.71 1xykA11 VAL 215 H 0.03 0.49 -0.16 -0.55 8.24 8.05 1xykA11 VAL 215 HA 0.12 -0.00 0.62 -0.75 4.13 4.11 1xykA11 VAL 215 HB 0.03 0.13 0.22 -0.04 2.12 2.46 1xykA11 VAL 215 HG13 0.04 -0.01 0.00 -0.04 0.97 0.96 1xykA11 VAL 215 HG23 0.04 0.03 0.04 -0.04 0.95 1.03 1xykA11 THR 216 H 0.03 0.76 0.04 -0.55 8.28 8.56 1xykA11 THR 216 HA 0.04 -0.02 0.28 -0.75 4.39 3.94 1xykA11 THR 216 HB 0.01 0.11 0.13 -0.04 4.32 4.54 1xykA11 THR 216 HG23 0.01 0.00 -0.06 -0.04 1.22 1.13 1xykA11 GLN 217 H 0.02 0.74 -0.11 -0.55 8.47 8.58 1xykA11 GLN 217 HA -0.01 0.04 0.41 -0.75 4.36 4.05 1xykA11 GLN 217 HB2 -0.08 -0.06 0.11 -0.04 2.15 2.08 1xykA11 GLN 217 HB3 -0.05 0.24 0.12 -0.04 2.02 2.28 1xykA11 GLN 217 HG2 -0.20 -0.09 -0.00 -0.04 2.40 2.06 1xykA11 GLN 217 HG3 -0.03 0.18 -0.03 -0.04 2.39 2.47 1xykA11 GLN 217 HE21 -1.03 -0.00 -0.06 -0.04 6.97 5.84 1xykA11 GLN 217 HE22 -0.61 -0.01 -0.08 -0.04 7.69 6.95 1xykA11 TYR 218 H 0.18 0.45 -0.37 -0.55 8.29 8.00 1xykA11 TYR 218 HA 0.02 -0.07 0.70 -0.75 4.56 4.46 1xykA11 TYR 218 HB2 0.12 0.21 0.27 -0.04 3.06 3.62 1xykA11 TYR 218 HB3 0.08 0.05 0.11 -0.04 2.98 3.18 1xykA11 TYR 218 HD2 0.01 0.03 -0.02 -0.04 7.15 7.14 1xykA11 TYR 218 HE2 0.10 -0.05 0.01 -0.04 6.85 6.87 1xykA11 GLN 219 H 0.14 0.68 0.12 -0.55 8.47 8.85 1xykA11 GLN 219 HA 0.07 -0.02 0.34 -0.75 4.36 4.00 1xykA11 GLN 219 HB2 0.04 0.06 0.06 -0.04 2.15 2.27 1xykA11 GLN 219 HB3 0.04 -0.00 0.05 -0.04 2.02 2.06 1xykA11 GLN 219 HG2 0.09 0.17 -0.07 -0.04 2.40 2.54 1xykA11 GLN 219 HG3 0.04 -0.05 -0.06 -0.04 2.39 2.28 1xykA11 GLN 219 HE21 0.04 0.01 0.02 -0.04 6.97 7.00 1xykA11 GLN 219 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.65 1xykA11 LYS 220 H 0.03 0.38 -0.50 -0.55 8.42 7.78 1xykA11 LYS 220 HA 0.01 0.07 0.49 -0.75 4.32 4.13 1xykA11 LYS 220 HB2 0.01 0.11 0.12 -0.04 1.87 2.07 1xykA11 LYS 220 HB3 0.01 -0.04 -0.04 -0.04 1.79 1.68 1xykA11 LYS 220 HG2 0.01 -0.03 0.02 -0.04 1.46 1.41 1xykA11 LYS 220 HG3 0.01 0.06 -0.03 -0.04 1.46 1.46 1xykA11 LYS 220 HD2 0.01 0.01 -0.13 -0.04 1.69 1.54 1xykA11 LYS 220 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 1xykA11 LYS 220 HE2 0.01 0.00 -0.07 -0.04 2.99 2.89 1xykA11 LYS 220 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.86 1xykA11 GLU 221 H -0.02 0.16 0.00 -0.55 8.60 8.19 1xykA11 GLU 221 HA 0.01 0.22 0.80 -0.75 4.29 4.56 1xykA11 GLU 221 HB2 0.03 0.00 0.06 -0.04 2.09 2.14 1xykA11 GLU 221 HB3 0.01 0.06 -0.11 -0.04 1.99 1.91 1xykA11 GLU 221 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 1xykA11 GLU 221 HG3 -0.02 0.05 0.15 -0.04 2.34 2.47 1xykA11 SER 222 H -0.14 0.14 0.27 -0.55 8.46 8.18 1xykA11 SER 222 HA -0.08 0.04 0.43 -0.75 4.49 4.12 1xykA11 SER 222 HB2 -0.68 -0.01 0.23 -0.04 3.95 3.45 1xykA11 SER 222 HB3 -1.28 0.05 0.21 -0.04 3.93 2.87 1xykA11 GLU 223 H -0.04 0.62 -0.08 -0.55 8.60 8.56 1xykA11 GLU 223 HA 0.08 0.21 0.34 -0.75 4.29 4.16 1xykA11 GLU 223 HB2 0.08 -0.12 -0.09 -0.04 2.09 1.93 1xykA11 GLU 223 HB3 0.03 0.15 -0.04 -0.04 1.99 2.09 1xykA11 GLU 223 HG2 0.04 0.00 -0.27 -0.04 2.34 2.07 1xykA11 GLU 223 HG3 0.05 -0.04 -0.09 -0.04 2.34 2.22 1xykA11 ALA 224 H 0.02 0.17 -0.76 -0.55 8.40 7.28 1xykA11 ALA 224 HA -0.01 0.06 0.55 -0.75 4.34 4.19 1xykA11 ALA 224 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 1xykA11 TYR 225 H 0.13 0.32 -0.46 -0.55 8.29 7.72 1xykA11 TYR 225 HA 0.00 0.10 0.82 -0.75 4.56 4.73 1xykA11 TYR 225 HB2 0.03 0.06 0.02 -0.04 3.06 3.13 1xykA11 TYR 225 HB3 0.16 -0.10 0.14 -0.04 2.98 3.14 1xykA11 TYR 225 HD2 0.02 0.01 -0.09 -0.04 7.15 7.05 1xykA11 TYR 225 HE2 0.02 -0.03 -0.01 -0.04 6.85 6.79 1xykA11 TYR 226 H 0.33 0.62 0.33 -0.55 8.29 9.01 1xykA11 TYR 226 HA 0.09 0.05 0.75 -0.75 4.56 4.70 1xykA11 TYR 226 HB2 0.02 0.04 0.04 -0.04 3.06 3.12 1xykA11 TYR 226 HB3 0.11 -0.07 -0.13 -0.04 2.98 2.85 1xykA11 TYR 226 HD2 0.04 -0.01 -0.05 -0.04 7.15 7.09 1xykA11 TYR 226 HE2 -0.05 0.06 -0.11 -0.04 6.85 6.71 1xykA11 GLN 227 H -0.05 0.01 0.10 -0.55 8.47 7.98 1xykA11 GLN 227 HA 0.02 -0.06 0.30 -0.75 4.36 3.87 1xykA11 GLN 227 HB2 0.17 -0.09 -0.39 -0.04 2.15 1.81 1xykA11 GLN 227 HB3 0.08 0.23 0.15 -0.04 2.02 2.44 1xykA11 GLN 227 HG2 0.08 -0.10 0.04 -0.04 2.40 2.38 1xykA11 GLN 227 HG3 0.06 0.01 -0.01 -0.04 2.39 2.41 1xykA11 GLN 227 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1xykA11 GLN 227 HE22 0.02 -0.05 0.03 -0.04 7.69 7.65 1xykA11 ARG 228 H 0.02 0.14 0.19 -0.55 8.46 8.26 1xykA11 ARG 228 HA 0.00 0.31 0.59 -0.75 4.34 4.50 1xykA11 ARG 228 HB2 0.00 -0.04 -0.07 -0.04 1.90 1.75 1xykA11 ARG 228 HB3 -0.00 -0.00 0.08 -0.04 1.80 1.84 1xykA11 ARG 228 HG2 -0.00 -0.08 -0.11 -0.04 1.67 1.44 1xykA11 ARG 228 HG3 -0.01 0.01 -0.07 -0.04 1.67 1.57 1xykA11 ARG 228 HD2 -0.02 -0.01 -0.11 -0.04 3.22 3.04 1xykA11 ARG 228 HD3 -0.01 0.24 -0.20 -0.04 3.22 3.21 1xykA11 GLY 229 H 0.00 0.18 -0.06 -0.55 8.43 8.00 1xykA11 GLY 229 HA2 0.01 0.03 0.42 -0.51 4.01 3.96 1xykA11 GLY 229 HA3 0.01 0.11 0.35 -0.51 4.01 3.98 1xykA11 ALA 230 H 0.00 0.19 -0.07 -0.55 8.40 7.98 1xykA11 ALA 230 HA -0.00 0.14 0.57 -0.75 4.34 4.29 1xykA11 ALA 230 HB3 -0.01 0.05 0.02 -0.04 1.41 1.44 1xykA11 SER 231 H -0.00 0.14 -0.04 -0.55 8.46 8.02 1xykA11 SER 231 HA -0.00 0.05 0.17 -0.75 4.49 3.96 1xykA11 SER 231 HB2 -0.00 -0.00 -0.07 -0.04 3.95 3.84 1xykA11 SER 231 HB3 -0.00 0.16 -0.18 -0.04 3.93 3.87