============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 8 0.840 4.209 -6.673 -8.755 -99.200 -91.000 HIS 20 0.900 -11.086 12.258 -1.056 -99.200 -91.000 PHE 21 1.000 -14.728 5.563 0.614 -99.200 -91.000 TYR 25 0.840 -23.604 3.077 0.107 -99.200 -91.000 TYR 29 0.840 -20.230 -1.585 4.962 -99.200 -91.000 TYR 30 0.840 -12.453 3.834 5.047 -99.200 -91.000 TYR 35 0.840 -12.687 -4.896 11.777 -99.200 -91.000 TYR 37 0.840 -11.719 -2.458 3.639 -99.200 -91.000 TYR 42 0.840 2.277 -7.947 -1.761 -99.200 -91.000 TYR 43 0.840 7.037 -1.117 -2.543 -99.200 -91.000 HIS 48 0.900 11.665 -3.986 -13.881 -99.200 -91.000 TYR 49 0.840 7.195 -0.106 -12.910 -99.200 -91.000 PHE 55 1.000 6.347 2.473 -8.443 -99.200 -91.000 HIS 57 0.900 -5.373 1.066 -13.209 -99.200 -91.000 HIS 67 0.900 -7.459 -8.022 2.136 -99.200 -91.000 PHE 78 1.000 -12.280 -9.347 0.702 -99.200 -91.000 TYR 98 0.840 6.202 7.478 -6.938 -99.200 -91.000 TYR 105 0.840 15.256 5.963 -9.231 -99.200 -91.000 TYR 106 0.840 12.649 13.033 -6.672 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyuA12 VAL 121 HA -0.00 -0.08 0.21 -0.75 4.13 3.50 1xyuA12 VAL 121 HB -0.00 -0.02 -0.04 -0.04 2.12 2.01 1xyuA12 VAL 121 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 1xyuA12 VAL 121 HG23 0.01 0.03 -0.02 -0.04 0.95 0.92 1xyuA12 VAL 122 H 0.02 0.13 -0.03 -0.55 8.24 7.80 1xyuA12 VAL 122 HA 0.05 0.17 0.64 -0.75 4.13 4.24 1xyuA12 VAL 122 HB 0.05 -0.23 0.05 -0.04 2.12 1.95 1xyuA12 VAL 122 HG13 0.15 0.06 -0.16 -0.04 0.97 0.98 1xyuA12 VAL 122 HG23 0.08 0.11 -0.25 -0.04 0.95 0.84 1xyuA12 GLY 123 H 0.03 -0.09 -0.14 -0.55 8.43 7.68 1xyuA12 GLY 123 HA2 0.01 0.16 0.34 -0.51 4.01 4.01 1xyuA12 GLY 123 HA3 0.01 0.13 0.41 -0.51 4.01 4.05 1xyuA12 GLY 124 H -0.01 0.17 0.07 -0.55 8.43 8.12 1xyuA12 GLY 124 HA2 -0.01 0.17 0.28 -0.51 4.01 3.94 1xyuA12 GLY 124 HA3 -0.02 0.07 0.31 -0.51 4.01 3.85 1xyuA12 LEU 125 H -0.03 -0.01 -0.02 -0.55 8.37 7.77 1xyuA12 LEU 125 HA -0.08 0.15 0.45 -0.75 4.35 4.12 1xyuA12 LEU 125 HB2 0.01 -0.11 0.00 -0.04 1.64 1.50 1xyuA12 LEU 125 HB3 -0.14 0.02 0.01 -0.04 1.64 1.48 1xyuA12 LEU 125 HG -0.19 -0.04 0.01 -0.04 1.64 1.38 1xyuA12 LEU 125 HD13 -0.44 0.01 -0.05 -0.04 0.93 0.42 1xyuA12 LEU 125 HD23 -0.44 0.03 -0.01 -0.04 0.89 0.43 1xyuA12 GLY 126 H 0.05 -0.05 -0.68 -0.55 8.43 7.20 1xyuA12 GLY 126 HA2 0.03 0.21 0.24 -0.51 4.01 3.98 1xyuA12 GLY 126 HA3 0.07 0.14 0.64 -0.51 4.01 4.35 1xyuA12 GLY 127 H 0.07 0.24 -0.11 -0.55 8.43 8.09 1xyuA12 GLY 127 HA2 -0.05 0.13 0.64 -0.51 4.01 4.23 1xyuA12 GLY 127 HA3 -0.14 0.05 0.19 -0.51 4.01 3.60 1xyuA12 TYR 128 H 0.22 -0.05 -0.06 -0.55 8.29 7.85 1xyuA12 TYR 128 HA -0.12 0.14 0.73 -0.75 4.56 4.55 1xyuA12 TYR 128 HB2 0.02 -0.13 -0.04 -0.04 3.06 2.87 1xyuA12 TYR 128 HB3 0.01 0.10 0.01 -0.04 2.98 3.06 1xyuA12 TYR 128 HD2 -0.04 -0.05 -0.34 -0.04 7.15 6.67 1xyuA12 TYR 128 HE2 -0.03 0.07 -0.08 -0.04 6.85 6.77 1xyuA12 MET 129 H -0.26 0.80 0.33 -0.55 8.47 8.79 1xyuA12 MET 129 HA -0.13 0.13 0.64 -0.75 4.52 4.41 1xyuA12 MET 129 HB2 -0.51 -0.04 -0.16 -0.04 2.15 1.40 1xyuA12 MET 129 HB3 -0.21 0.05 -0.09 -0.04 2.03 1.74 1xyuA12 MET 129 HG2 -0.10 0.19 -0.22 -0.04 2.63 2.46 1xyuA12 MET 129 HG3 -0.10 -0.07 -0.14 -0.04 2.56 2.22 1xyuA12 MET 129 HE3 0.04 -0.02 -0.02 -0.04 2.10 2.06 1xyuA12 LEU 130 H -0.13 0.26 0.10 -0.55 8.37 8.05 1xyuA12 LEU 130 HA -0.25 0.18 0.90 -0.75 4.35 4.43 1xyuA12 LEU 130 HB2 -0.33 -0.01 -0.11 -0.04 1.64 1.15 1xyuA12 LEU 130 HB3 -0.10 0.06 0.07 -0.04 1.64 1.64 1xyuA12 LEU 130 HG -0.15 -0.04 -0.06 -0.04 1.64 1.34 1xyuA12 LEU 130 HD13 -0.42 0.01 -0.11 -0.04 0.93 0.36 1xyuA12 LEU 130 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.73 1xyuA12 GLY 131 H 0.14 0.27 0.13 -0.55 8.43 8.42 1xyuA12 GLY 131 HA2 0.12 0.18 0.80 -0.51 4.01 4.60 1xyuA12 GLY 131 HA3 0.24 0.02 0.30 -0.51 4.01 4.06 1xyuA12 SER 132 H 0.02 0.08 -0.09 -0.55 8.46 7.92 1xyuA12 SER 132 HA 0.00 -0.02 0.29 -0.75 4.49 4.01 1xyuA12 SER 132 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1xyuA12 SER 132 HB3 0.01 0.17 0.13 -0.04 3.93 4.20 1xyuA12 ALA 133 H 0.01 0.04 0.14 -0.55 8.40 8.05 1xyuA12 ALA 133 HA 0.01 0.08 0.63 -0.75 4.34 4.30 1xyuA12 ALA 133 HB3 0.02 -0.00 0.01 -0.04 1.41 1.40 1xyuA12 MET 134 H 0.02 0.79 0.40 -0.55 8.47 9.13 1xyuA12 MET 134 HA 0.01 0.07 0.73 -0.75 4.52 4.58 1xyuA12 MET 134 HB2 0.01 -0.10 0.13 -0.04 2.15 2.15 1xyuA12 MET 134 HB3 0.00 0.05 -0.21 -0.04 2.03 1.84 1xyuA12 MET 134 HG2 0.02 0.06 0.01 -0.04 2.63 2.68 1xyuA12 MET 134 HG3 0.02 0.24 -0.08 -0.04 2.56 2.70 1xyuA12 MET 134 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1xyuA12 SER 135 H 0.02 0.06 0.12 -0.55 8.46 8.11 1xyuA12 SER 135 HA 0.03 0.08 0.51 -0.75 4.49 4.35 1xyuA12 SER 135 HB2 0.02 -0.02 0.11 -0.04 3.95 4.02 1xyuA12 SER 135 HB3 0.02 0.04 -0.03 -0.04 3.93 3.92 1xyuA12 ARG 136 H 0.04 0.09 0.13 -0.55 8.46 8.17 1xyuA12 ARG 136 HA 0.09 0.22 0.63 -0.75 4.34 4.52 1xyuA12 ARG 136 HB2 0.04 -0.04 0.11 -0.04 1.90 1.98 1xyuA12 ARG 136 HB3 0.11 -0.11 -0.02 -0.04 1.80 1.75 1xyuA12 ARG 136 HG2 0.04 -0.05 -0.07 -0.04 1.67 1.54 1xyuA12 ARG 136 HG3 0.10 0.14 -0.00 -0.04 1.67 1.87 1xyuA12 ARG 136 HD2 0.03 -0.08 0.02 -0.04 3.22 3.16 1xyuA12 ARG 136 HD3 0.05 0.08 -0.07 -0.04 3.22 3.24 1xyuA12 PRO 137 HA 0.04 0.09 0.05 -0.51 4.44 4.11 1xyuA12 PRO 137 HB2 -0.01 0.01 -0.12 -0.04 2.28 2.13 1xyuA12 PRO 137 HB3 0.02 0.03 -0.02 -0.04 2.02 2.01 1xyuA12 PRO 137 HG2 0.08 -0.10 0.05 -0.04 2.03 2.02 1xyuA12 PRO 137 HG3 0.03 0.20 0.08 -0.04 2.03 2.29 1xyuA12 PRO 137 HD2 0.13 0.08 0.20 -0.04 3.68 4.05 1xyuA12 PRO 137 HD3 0.06 0.29 0.16 -0.04 3.65 4.12 1xyuA12 LEU 138 H 0.19 0.01 -0.43 -0.55 8.37 7.60 1xyuA12 LEU 138 HA 0.34 -0.10 0.30 -0.75 4.35 4.14 1xyuA12 LEU 138 HB2 0.07 0.11 -0.15 -0.04 1.64 1.62 1xyuA12 LEU 138 HB3 0.06 0.03 0.21 -0.04 1.64 1.91 1xyuA12 LEU 138 HG 0.08 -0.02 0.01 -0.04 1.64 1.67 1xyuA12 LEU 138 HD13 0.04 -0.00 -0.00 -0.04 0.93 0.93 1xyuA12 LEU 138 HD23 0.18 -0.02 -0.02 -0.04 0.89 0.98 1xyuA12 ILE 139 H 0.18 0.03 0.03 -0.55 8.25 7.94 1xyuA12 ILE 139 HA -0.40 0.18 0.43 -0.75 4.18 3.64 1xyuA12 ILE 139 HB -0.93 -0.08 -0.05 -0.04 1.89 0.79 1xyuA12 ILE 139 HG12 -0.20 -0.09 -0.16 -0.04 1.49 1.01 1xyuA12 ILE 139 HG13 -0.41 0.01 -0.13 -0.04 1.21 0.65 1xyuA12 ILE 139 HG23 -1.50 -0.02 -0.30 -0.04 0.93 -0.93 1xyuA12 ILE 139 HD13 -0.29 0.03 -0.19 -0.04 0.88 0.39 1xyuA12 HIS 140 H -0.84 0.20 0.07 -0.55 8.41 7.29 1xyuA12 HIS 140 HA -0.11 0.08 0.70 -0.75 4.63 4.55 1xyuA12 HIS 140 HB2 -0.09 0.05 -0.03 -0.04 3.26 3.15 1xyuA12 HIS 140 HB3 -0.07 0.06 0.06 -0.04 3.20 3.20 1xyuA12 HIS 140 HD2 -0.14 -0.01 0.09 -0.04 6.97 6.87 1xyuA12 HIS 140 HE1 -0.06 0.03 0.02 -0.04 7.75 7.70 1xyuA12 PHE 141 H 0.03 0.15 -0.09 -0.55 8.34 7.88 1xyuA12 PHE 141 HA 0.01 0.23 0.52 -0.75 4.62 4.63 1xyuA12 PHE 141 HB2 0.01 -0.08 -0.05 -0.04 3.15 2.99 1xyuA12 PHE 141 HB3 -0.05 -0.13 -0.02 -0.04 3.06 2.82 1xyuA12 PHE 141 HD2 -0.04 0.05 -0.06 -0.04 7.28 7.19 1xyuA12 PHE 141 HE2 -0.70 0.03 -0.04 -0.04 7.38 6.62 1xyuA12 PHE 141 HZ -0.30 0.14 0.04 -0.04 7.32 7.16 1xyuA12 GLY 142 H 0.22 0.11 0.06 -0.55 8.43 8.27 1xyuA12 GLY 142 HA2 0.08 0.03 0.28 -0.51 4.01 3.89 1xyuA12 GLY 142 HA3 0.07 0.14 0.37 -0.51 4.01 4.08 1xyuA12 ASN 143 H 0.03 -0.22 -0.41 -0.55 8.53 7.38 1xyuA12 ASN 143 HA -0.02 0.29 0.67 -0.75 4.76 4.95 1xyuA12 ASN 143 HB2 -0.24 -0.25 0.10 -0.04 2.88 2.46 1xyuA12 ASN 143 HB3 -0.17 0.05 0.12 -0.04 2.79 2.74 1xyuA12 ASN 143 HD21 0.04 -0.17 -0.03 -0.04 7.03 6.84 1xyuA12 ASN 143 HD22 0.10 0.12 -0.03 -0.04 7.74 7.89 1xyuA12 ASP 144 H -0.36 -0.09 0.08 -0.55 8.40 7.48 1xyuA12 ASP 144 HA -0.01 0.34 0.84 -0.75 4.63 5.04 1xyuA12 ASP 144 HB2 -0.05 -0.15 0.17 -0.04 2.71 2.64 1xyuA12 ASP 144 HB3 0.12 0.08 0.03 -0.04 2.70 2.90 1xyuA12 TYR 145 H -0.72 0.04 0.20 -0.55 8.29 7.25 1xyuA12 TYR 145 HA 0.03 0.27 0.55 -0.75 4.56 4.66 1xyuA12 TYR 145 HB2 -0.11 0.05 0.03 -0.04 3.06 2.99 1xyuA12 TYR 145 HB3 -0.05 0.14 0.06 -0.04 2.98 3.09 1xyuA12 TYR 145 HD2 -0.09 0.06 0.04 -0.04 7.15 7.11 1xyuA12 TYR 145 HE2 -0.06 0.07 0.05 -0.04 6.85 6.87 1xyuA12 GLU 146 H -0.69 0.10 0.14 -0.55 8.60 7.60 1xyuA12 GLU 146 HA 0.08 0.08 0.28 -0.75 4.29 3.98 1xyuA12 GLU 146 HB2 -0.22 -0.10 0.06 -0.04 2.09 1.79 1xyuA12 GLU 146 HB3 -0.73 0.12 0.05 -0.04 1.99 1.38 1xyuA12 GLU 146 HG2 -0.11 0.06 0.07 -0.04 2.34 2.31 1xyuA12 GLU 146 HG3 -0.85 -0.12 0.15 -0.04 2.34 1.48 1xyuA12 ASP 147 H -0.01 -0.01 -0.55 -0.55 8.40 7.29 1xyuA12 ASP 147 HA 0.20 -0.07 0.36 -0.75 4.63 4.37 1xyuA12 ASP 147 HB2 0.06 -0.14 -0.17 -0.04 2.71 2.42 1xyuA12 ASP 147 HB3 0.07 0.17 -0.17 -0.04 2.70 2.73 1xyuA12 ARG 148 H 0.13 0.34 -0.20 -0.55 8.46 8.19 1xyuA12 ARG 148 HA 0.10 0.18 0.82 -0.75 4.34 4.68 1xyuA12 ARG 148 HB2 0.08 0.03 -0.02 -0.04 1.90 1.95 1xyuA12 ARG 148 HB3 0.12 0.03 0.11 -0.04 1.80 2.02 1xyuA12 ARG 148 HG2 0.07 0.03 -0.02 -0.04 1.67 1.70 1xyuA12 ARG 148 HG3 0.07 -0.03 -0.11 -0.04 1.67 1.55 1xyuA12 ARG 148 HD2 0.05 0.01 0.07 -0.04 3.22 3.31 1xyuA12 ARG 148 HD3 0.05 0.03 -0.00 -0.04 3.22 3.25 1xyuA12 TYR 149 H 0.25 0.58 0.15 -0.55 8.29 8.72 1xyuA12 TYR 149 HA 0.06 0.09 0.33 -0.75 4.56 4.29 1xyuA12 TYR 149 HB2 0.12 0.03 -0.03 -0.04 3.06 3.13 1xyuA12 TYR 149 HB3 0.10 -0.13 -0.12 -0.04 2.98 2.80 1xyuA12 TYR 149 HD2 0.06 0.00 -0.10 -0.04 7.15 7.07 1xyuA12 TYR 149 HE2 0.05 0.00 -0.08 -0.04 6.85 6.78 1xyuA12 TYR 150 H 0.27 0.49 -0.18 -0.55 8.29 8.33 1xyuA12 TYR 150 HA -0.02 0.01 0.37 -0.75 4.56 4.16 1xyuA12 TYR 150 HB2 0.03 -0.09 0.08 -0.04 3.06 3.03 1xyuA12 TYR 150 HB3 0.19 0.14 0.06 -0.04 2.98 3.33 1xyuA12 TYR 150 HD2 0.27 0.03 -0.02 -0.04 7.15 7.38 1xyuA12 TYR 150 HE2 0.24 -0.03 0.02 -0.04 6.85 7.03 1xyuA12 ARG 151 H 0.07 0.18 -0.28 -0.55 8.46 7.88 1xyuA12 ARG 151 HA -0.28 0.01 0.35 -0.75 4.34 3.67 1xyuA12 ARG 151 HB2 -0.01 0.13 0.18 -0.04 1.90 2.16 1xyuA12 ARG 151 HB3 -0.04 -0.00 0.07 -0.04 1.80 1.79 1xyuA12 ARG 151 HG2 0.10 0.04 0.22 -0.04 1.67 1.99 1xyuA12 ARG 151 HG3 0.05 -0.03 0.20 -0.04 1.67 1.85 1xyuA12 ARG 151 HD2 -0.00 -0.00 0.08 -0.04 3.22 3.25 1xyuA12 ARG 151 HD3 0.04 -0.08 0.07 -0.04 3.22 3.21 1xyuA12 GLU 152 H -0.07 0.43 -0.25 -0.55 8.60 8.16 1xyuA12 GLU 152 HA -0.04 0.11 0.45 -0.75 4.29 4.06 1xyuA12 GLU 152 HB2 -0.07 0.02 0.04 -0.04 2.09 2.03 1xyuA12 GLU 152 HB3 -0.04 -0.01 0.11 -0.04 1.99 2.01 1xyuA12 GLU 152 HG2 -0.03 -0.00 -0.11 -0.04 2.34 2.16 1xyuA12 GLU 152 HG3 -0.00 0.13 0.00 -0.04 2.34 2.42 1xyuA12 ASN 153 H -0.24 0.35 -0.20 -0.55 8.53 7.89 1xyuA12 ASN 153 HA -0.28 0.13 0.83 -0.75 4.76 4.69 1xyuA12 ASN 153 HB2 -0.45 0.07 0.08 -0.04 2.88 2.53 1xyuA12 ASN 153 HB3 -0.65 -0.07 -0.00 -0.04 2.79 2.03 1xyuA12 ASN 153 HD21 -1.09 0.43 0.02 -0.04 7.03 6.35 1xyuA12 ASN 153 HD22 -1.21 -0.08 -0.06 -0.04 7.74 6.35 1xyuA12 MET 154 H -0.32 0.61 0.07 -0.55 8.47 8.28 1xyuA12 MET 154 HA -0.40 -0.01 0.14 -0.75 4.52 3.49 1xyuA12 MET 154 HB2 -0.04 -0.03 0.08 -0.04 2.15 2.11 1xyuA12 MET 154 HB3 -0.67 0.04 0.08 -0.04 2.03 1.44 1xyuA12 MET 154 HG2 -0.20 0.11 0.07 -0.04 2.63 2.57 1xyuA12 MET 154 HG3 -0.11 -0.01 -0.13 -0.04 2.56 2.27 1xyuA12 MET 154 HE3 -0.16 -0.02 -0.03 -0.04 2.10 1.84 1xyuA12 TYR 155 H -0.00 0.11 -0.54 -0.55 8.29 7.30 1xyuA12 TYR 155 HA -0.02 0.09 0.54 -0.75 4.56 4.41 1xyuA12 TYR 155 HB2 -0.03 0.01 0.05 -0.04 3.06 3.04 1xyuA12 TYR 155 HB3 -0.07 -0.01 0.04 -0.04 2.98 2.90 1xyuA12 TYR 155 HD2 -0.08 -0.00 -0.21 -0.04 7.15 6.82 1xyuA12 TYR 155 HE2 -0.08 0.09 0.07 -0.04 6.85 6.89 1xyuA12 ARG 156 H -1.17 0.37 -0.06 -0.55 8.46 7.05 1xyuA12 ARG 156 HA -0.25 0.09 0.37 -0.75 4.34 3.80 1xyuA12 ARG 156 HB2 -0.20 -0.04 0.13 -0.04 1.90 1.75 1xyuA12 ARG 156 HB3 -0.77 -0.04 0.08 -0.04 1.80 1.04 1xyuA12 ARG 156 HG2 -0.94 0.04 0.18 -0.04 1.67 0.90 1xyuA12 ARG 156 HG3 -0.48 0.04 -0.02 -0.04 1.67 1.16 1xyuA12 ARG 156 HD2 -0.21 0.00 0.03 -0.04 3.22 3.00 1xyuA12 ARG 156 HD3 -0.27 -0.05 0.04 -0.04 3.22 2.90 1xyuA12 TYR 157 H -0.06 0.12 -0.66 -0.55 8.29 7.13 1xyuA12 TYR 157 HA -0.06 -0.01 0.45 -0.75 4.56 4.18 1xyuA12 TYR 157 HB2 -0.02 0.27 0.05 -0.04 3.06 3.33 1xyuA12 TYR 157 HB3 -0.06 0.05 0.10 -0.04 2.98 3.02 1xyuA12 TYR 157 HD2 0.17 0.05 -0.10 -0.04 7.15 7.23 1xyuA12 TYR 157 HE2 0.26 -0.09 -0.10 -0.04 6.85 6.87 1xyuA12 PRO 158 HA 0.03 0.09 0.62 -0.51 4.44 4.67 1xyuA12 PRO 158 HB2 -0.03 0.07 0.07 -0.04 2.28 2.35 1xyuA12 PRO 158 HB3 -0.08 0.02 0.14 -0.04 2.02 2.06 1xyuA12 PRO 158 HG2 -0.21 0.01 0.01 -0.04 2.03 1.80 1xyuA12 PRO 158 HG3 -0.39 0.00 0.05 -0.04 2.03 1.65 1xyuA12 PRO 158 HD2 -0.44 0.02 0.21 -0.04 3.68 3.43 1xyuA12 PRO 158 HD3 -1.64 0.12 0.15 -0.04 3.65 2.24 1xyuA12 ASN 159 H 0.05 0.06 0.19 -0.55 8.53 8.27 1xyuA12 ASN 159 HA 0.04 0.22 0.71 -0.75 4.76 4.97 1xyuA12 ASN 159 HB2 0.04 0.24 0.22 -0.04 2.88 3.34 1xyuA12 ASN 159 HB3 0.05 0.10 -0.08 -0.04 2.79 2.83 1xyuA12 ASN 159 HD21 0.04 0.06 -0.01 -0.04 7.03 7.08 1xyuA12 ASN 159 HD22 0.04 -0.06 -0.03 -0.04 7.74 7.65 1xyuA12 GLN 160 H 0.03 0.25 0.14 -0.55 8.47 8.34 1xyuA12 GLN 160 HA 0.01 0.22 0.78 -0.75 4.36 4.62 1xyuA12 GLN 160 HB2 0.01 -0.02 -0.20 -0.04 2.15 1.90 1xyuA12 GLN 160 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 1xyuA12 GLN 160 HG2 -0.14 0.04 -0.20 -0.04 2.40 2.06 1xyuA12 GLN 160 HG3 -0.03 0.23 -0.17 -0.04 2.39 2.37 1xyuA12 GLN 160 HE21 -0.01 0.02 -0.09 -0.04 6.97 6.85 1xyuA12 GLN 160 HE22 -0.02 0.01 -0.08 -0.04 7.69 7.56 1xyuA12 VAL 161 H 0.01 0.32 0.15 -0.55 8.24 8.17 1xyuA12 VAL 161 HA 0.11 0.13 0.78 -0.75 4.13 4.39 1xyuA12 VAL 161 HB 0.11 0.02 0.01 -0.04 2.12 2.22 1xyuA12 VAL 161 HG13 0.04 0.01 -0.23 -0.04 0.97 0.75 1xyuA12 VAL 161 HG23 0.11 0.01 -0.26 -0.04 0.95 0.76 1xyuA12 TYR 162 H 0.24 0.17 0.14 -0.55 8.29 8.30 1xyuA12 TYR 162 HA 0.00 0.21 0.84 -0.75 4.56 4.86 1xyuA12 TYR 162 HB2 -0.09 -0.03 0.10 -0.04 3.06 2.99 1xyuA12 TYR 162 HB3 -0.12 0.01 -0.07 -0.04 2.98 2.76 1xyuA12 TYR 162 HD2 -0.04 -0.03 -0.12 -0.04 7.15 6.92 1xyuA12 TYR 162 HE2 -0.01 0.02 -0.13 -0.04 6.85 6.68 1xyuA12 TYR 163 H -0.31 0.51 0.30 -0.55 8.29 8.25 1xyuA12 TYR 163 HA 0.01 0.11 0.76 -0.75 4.56 4.68 1xyuA12 TYR 163 HB2 0.01 0.01 0.12 -0.04 3.06 3.16 1xyuA12 TYR 163 HB3 0.10 0.01 -0.06 -0.04 2.98 2.99 1xyuA12 TYR 163 HD2 0.10 0.09 -0.12 -0.04 7.15 7.18 1xyuA12 TYR 163 HE2 0.01 -0.11 -0.08 -0.04 6.85 6.63 1xyuA12 ARG 164 H -0.50 0.12 0.12 -0.55 8.46 7.65 1xyuA12 ARG 164 HA -0.35 0.16 0.93 -0.75 4.34 4.33 1xyuA12 ARG 164 HB2 -0.80 -0.06 0.01 -0.04 1.90 1.00 1xyuA12 ARG 164 HB3 -0.40 0.13 0.01 -0.04 1.80 1.50 1xyuA12 ARG 164 HG2 -0.79 -0.08 -0.23 -0.04 1.67 0.53 1xyuA12 ARG 164 HG3 -0.19 -0.04 -0.09 -0.04 1.67 1.32 1xyuA12 ARG 164 HD2 -0.31 0.06 -0.04 -0.04 3.22 2.89 1xyuA12 ARG 164 HD3 -0.84 0.08 -0.23 -0.04 3.22 2.19 1xyuA12 PRO 165 HA 0.09 0.06 0.51 -0.51 4.44 4.60 1xyuA12 PRO 165 HB2 0.01 -0.08 0.04 -0.04 2.28 2.20 1xyuA12 PRO 165 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 1xyuA12 PRO 165 HG2 -0.09 -0.06 0.14 -0.04 2.03 1.98 1xyuA12 PRO 165 HG3 -0.11 0.13 0.08 -0.04 2.03 2.09 1xyuA12 PRO 165 HD2 -0.25 0.13 0.29 -0.04 3.68 3.81 1xyuA12 PRO 165 HD3 -0.18 0.18 0.09 -0.04 3.65 3.70 1xyuA12 VAL 166 H 0.08 0.16 0.21 -0.55 8.24 8.14 1xyuA12 VAL 166 HA -0.05 0.34 0.43 -0.75 4.13 4.10 1xyuA12 VAL 166 HB -0.15 -0.01 0.11 -0.04 2.12 2.02 1xyuA12 VAL 166 HG13 -0.91 0.01 -0.15 -0.04 0.97 -0.12 1xyuA12 VAL 166 HG23 -0.26 0.01 0.07 -0.04 0.95 0.72 1xyuA12 ASP 167 H -0.02 0.00 -0.30 -0.55 8.40 7.54 1xyuA12 ASP 167 HA 0.16 0.08 0.33 -0.75 4.63 4.44 1xyuA12 ASP 167 HB2 0.07 -0.04 -0.05 -0.04 2.71 2.65 1xyuA12 ASP 167 HB3 0.10 0.05 -0.07 -0.04 2.70 2.74 1xyuA12 HIS 168 H 0.07 0.35 -0.44 -0.55 8.41 7.85 1xyuA12 HIS 168 HA 0.05 0.06 0.42 -0.75 4.63 4.40 1xyuA12 HIS 168 HB2 -0.02 -0.06 0.07 -0.04 3.26 3.21 1xyuA12 HIS 168 HB3 -0.05 0.08 0.10 -0.04 3.20 3.29 1xyuA12 HIS 168 HD2 0.03 0.00 0.01 -0.04 6.97 6.97 1xyuA12 HIS 168 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.66 1xyuA12 TYR 169 H -0.06 0.36 -0.00 -0.55 8.29 8.04 1xyuA12 TYR 169 HA -0.02 0.12 0.36 -0.75 4.56 4.26 1xyuA12 TYR 169 HB2 0.01 -0.04 -0.01 -0.04 3.06 2.98 1xyuA12 TYR 169 HB3 -0.10 0.11 -0.09 -0.04 2.98 2.87 1xyuA12 TYR 169 HD2 0.14 0.01 -0.33 -0.04 7.15 6.92 1xyuA12 TYR 169 HE2 -0.02 -0.08 -0.14 -0.04 6.85 6.58 1xyuA12 SER 170 H 0.11 0.22 0.10 -0.55 8.46 8.35 1xyuA12 SER 170 HA -0.19 0.12 0.89 -0.75 4.49 4.56 1xyuA12 SER 170 HB2 -0.38 0.16 -0.08 -0.04 3.95 3.61 1xyuA12 SER 170 HB3 -0.05 -0.00 0.10 -0.04 3.93 3.94 1xyuA12 ASN 171 H -0.31 0.44 0.22 -0.55 8.53 8.34 1xyuA12 ASN 171 HA -0.09 0.15 0.29 -0.75 4.76 4.35 1xyuA12 ASN 171 HB2 0.22 -0.03 -0.14 -0.04 2.88 2.89 1xyuA12 ASN 171 HB3 0.02 -0.30 0.00 -0.04 2.79 2.47 1xyuA12 ASN 171 HD21 0.13 -0.04 -0.17 -0.04 7.03 6.91 1xyuA12 ASN 171 HD22 0.03 0.04 0.03 -0.04 7.74 7.80 1xyuA12 GLN 172 H -0.20 0.11 0.16 -0.55 8.47 7.99 1xyuA12 GLN 172 HA -0.74 0.26 0.89 -0.75 4.36 4.02 1xyuA12 GLN 172 HB2 -0.21 0.05 0.12 -0.04 2.15 2.07 1xyuA12 GLN 172 HB3 -0.09 -0.00 0.02 -0.04 2.02 1.91 1xyuA12 GLN 172 HG2 -0.09 -0.04 0.01 -0.04 2.40 2.24 1xyuA12 GLN 172 HG3 -0.11 0.08 0.04 -0.04 2.39 2.35 1xyuA12 GLN 172 HE21 0.06 0.03 -0.01 -0.04 6.97 7.00 1xyuA12 GLN 172 HE22 0.11 0.03 -0.00 -0.04 7.69 7.79 1xyuA12 ASN 173 H -0.04 0.10 0.08 -0.55 8.53 8.13 1xyuA12 ASN 173 HA 0.02 0.11 0.24 -0.75 4.76 4.37 1xyuA12 ASN 173 HB2 -0.00 0.07 0.15 -0.04 2.88 3.06 1xyuA12 ASN 173 HB3 0.03 -0.04 0.15 -0.04 2.79 2.89 1xyuA12 ASN 173 HD21 -0.02 0.01 0.04 -0.04 7.03 7.02 1xyuA12 ASN 173 HD22 -0.05 0.05 0.00 -0.04 7.74 7.70 1xyuA12 ASN 174 H 0.14 0.15 -0.12 -0.55 8.53 8.16 1xyuA12 ASN 174 HA 0.12 0.02 0.49 -0.75 4.76 4.63 1xyuA12 ASN 174 HB2 0.30 0.03 0.00 -0.04 2.88 3.17 1xyuA12 ASN 174 HB3 0.17 0.07 -0.06 -0.04 2.79 2.93 1xyuA12 ASN 174 HD21 -0.00 -0.05 0.04 -0.04 7.03 6.98 1xyuA12 ASN 174 HD22 -0.06 0.07 -0.01 -0.04 7.74 7.70 1xyuA12 PHE 175 H 0.39 0.09 -0.50 -0.55 8.34 7.78 1xyuA12 PHE 175 HA 0.14 0.01 0.38 -0.75 4.62 4.40 1xyuA12 PHE 175 HB2 -0.23 0.10 0.12 -0.04 3.15 3.10 1xyuA12 PHE 175 HB3 0.07 0.03 0.10 -0.04 3.06 3.21 1xyuA12 PHE 175 HD2 0.13 -0.10 0.01 -0.04 7.28 7.28 1xyuA12 PHE 175 HE2 -0.14 0.08 -0.02 -0.04 7.38 7.26 1xyuA12 PHE 175 HZ -0.29 0.12 -0.16 -0.04 7.32 6.95 1xyuA12 VAL 176 H 0.14 0.26 -0.60 -0.55 8.24 7.50 1xyuA12 VAL 176 HA 0.11 0.17 0.87 -0.75 4.13 4.53 1xyuA12 VAL 176 HB 0.07 0.00 0.11 -0.04 2.12 2.27 1xyuA12 VAL 176 HG13 0.07 0.00 -0.01 -0.04 0.97 0.99 1xyuA12 VAL 176 HG23 0.07 0.04 -0.11 -0.04 0.95 0.91 1xyuA12 HIS 177 H 0.17 0.65 0.26 -0.55 8.41 8.95 1xyuA12 HIS 177 HA 0.02 0.04 0.21 -0.75 4.63 4.15 1xyuA12 HIS 177 HB2 0.02 0.04 0.16 -0.04 3.26 3.44 1xyuA12 HIS 177 HB3 0.02 -0.02 0.13 -0.04 3.20 3.28 1xyuA12 HIS 177 HD2 -0.00 0.00 -0.04 -0.04 6.97 6.89 1xyuA12 HIS 177 HE1 -0.00 0.01 -0.00 -0.04 7.75 7.71 1xyuA12 ASP 178 H 0.11 0.38 0.15 -0.55 8.40 8.49 1xyuA12 ASP 178 HA -0.03 0.03 0.47 -0.75 4.63 4.35 1xyuA12 ASP 178 HB2 0.07 -0.11 0.17 -0.04 2.71 2.80 1xyuA12 ASP 178 HB3 0.10 0.08 -0.03 -0.04 2.70 2.81 1xyuA12 CYS 179 H 0.07 0.26 -0.38 -0.55 8.50 7.90 1xyuA12 CYS 179 HA 0.09 0.16 0.44 -0.75 4.58 4.51 1xyuA12 CYS 179 HB2 0.09 -0.09 0.09 -0.04 2.97 3.02 1xyuA12 CYS 179 HB3 0.11 0.14 -0.07 -0.04 2.97 3.11 1xyuA12 VAL 180 H 0.04 0.78 0.00 -0.55 8.24 8.52 1xyuA12 VAL 180 HA -0.01 -0.01 0.53 -0.75 4.13 3.89 1xyuA12 VAL 180 HB 0.01 0.05 0.12 -0.04 2.12 2.26 1xyuA12 VAL 180 HG13 -0.03 -0.02 -0.04 -0.04 0.97 0.84 1xyuA12 VAL 180 HG23 0.03 0.02 -0.03 -0.04 0.95 0.94 1xyuA12 ASN 181 H -0.09 0.55 -0.17 -0.55 8.53 8.27 1xyuA12 ASN 181 HA -0.11 -0.03 0.31 -0.75 4.76 4.18 1xyuA12 ASN 181 HB2 -0.23 0.04 0.16 -0.04 2.88 2.82 1xyuA12 ASN 181 HB3 -0.12 0.12 0.24 -0.04 2.79 3.00 1xyuA12 ASN 181 HD21 -0.11 -0.01 0.02 -0.04 7.03 6.89 1xyuA12 ASN 181 HD22 -0.08 -0.01 -0.01 -0.04 7.74 7.59 1xyuA12 ILE 182 H -0.09 0.65 -0.04 -0.55 8.25 8.22 1xyuA12 ILE 182 HA -0.21 -0.01 0.36 -0.75 4.18 3.57 1xyuA12 ILE 182 HB -0.15 0.18 0.19 -0.04 1.89 2.08 1xyuA12 ILE 182 HG12 -0.13 -0.01 0.10 -0.04 1.49 1.41 1xyuA12 ILE 182 HG13 -0.28 -0.02 -0.00 -0.04 1.21 0.86 1xyuA12 ILE 182 HG23 -0.65 -0.03 -0.11 -0.04 0.93 0.09 1xyuA12 ILE 182 HD13 -0.39 -0.02 0.02 -0.04 0.88 0.45 1xyuA12 THR 183 H -0.04 0.75 -0.02 -0.55 8.28 8.42 1xyuA12 THR 183 HA 0.02 -0.01 0.51 -0.75 4.39 4.15 1xyuA12 THR 183 HB 0.02 0.08 0.22 -0.04 4.32 4.61 1xyuA12 THR 183 HG23 0.09 -0.01 0.05 -0.04 1.22 1.31 1xyuA12 VAL 184 H -0.06 0.78 0.05 -0.55 8.24 8.46 1xyuA12 VAL 184 HA -0.08 0.00 0.50 -0.75 4.13 3.80 1xyuA12 VAL 184 HB -0.09 0.15 0.14 -0.04 2.12 2.28 1xyuA12 VAL 184 HG13 -0.15 -0.02 -0.01 -0.04 0.97 0.74 1xyuA12 VAL 184 HG23 -0.10 -0.00 0.04 -0.04 0.95 0.84 1xyuA12 LYS 185 H -0.10 0.61 -0.11 -0.55 8.42 8.26 1xyuA12 LYS 185 HA -0.09 -0.03 0.48 -0.75 4.32 3.93 1xyuA12 LYS 185 HB2 -0.11 0.11 0.15 -0.04 1.87 1.98 1xyuA12 LYS 185 HB3 -0.15 0.13 0.16 -0.04 1.79 1.89 1xyuA12 LYS 185 HG2 -0.09 -0.08 0.04 -0.04 1.46 1.28 1xyuA12 LYS 185 HG3 -0.08 -0.02 0.03 -0.04 1.46 1.35 1xyuA12 LYS 185 HD2 -0.09 -0.02 -0.03 -0.04 1.69 1.51 1xyuA12 LYS 185 HD3 -0.13 0.01 -0.02 -0.04 1.68 1.50 1xyuA12 LYS 185 HE2 -0.21 0.10 -0.09 -0.04 2.99 2.75 1xyuA12 LYS 185 HE3 -0.13 -0.06 -0.19 -0.04 2.99 2.56 1xyuA12 GLN 186 H -0.15 0.68 -0.06 -0.55 8.47 8.39 1xyuA12 GLN 186 HA -0.16 -0.04 0.45 -0.75 4.36 3.86 1xyuA12 GLN 186 HB2 -0.30 0.15 0.24 -0.04 2.15 2.21 1xyuA12 GLN 186 HB3 -0.09 -0.00 -0.01 -0.04 2.02 1.88 1xyuA12 GLN 186 HG2 -0.51 -0.02 0.03 -0.04 2.40 1.86 1xyuA12 GLN 186 HG3 -1.45 -0.04 -0.02 -0.04 2.39 0.83 1xyuA12 GLN 186 HE21 -0.19 0.01 0.02 -0.04 6.97 6.77 1xyuA12 GLN 186 HE22 -0.10 -0.00 0.01 -0.04 7.69 7.56 1xyuA12 HIS 187 H 0.04 0.66 -0.10 -0.55 8.41 8.47 1xyuA12 HIS 187 HA 0.03 0.03 0.48 -0.75 4.63 4.41 1xyuA12 HIS 187 HB2 -0.03 0.03 0.13 -0.04 3.26 3.36 1xyuA12 HIS 187 HB3 -0.16 0.03 0.18 -0.04 3.20 3.20 1xyuA12 HIS 187 HD2 -0.44 -0.07 -0.08 -0.04 6.97 6.34 1xyuA12 HIS 187 HE1 0.17 0.16 -0.13 -0.04 7.75 7.91 1xyuA12 THR 188 H -0.06 0.64 -0.04 -0.55 8.28 8.27 1xyuA12 THR 188 HA 0.07 -0.04 0.40 -0.75 4.39 4.07 1xyuA12 THR 188 HB -0.00 -0.04 0.04 -0.04 4.32 4.28 1xyuA12 THR 188 HG23 -0.28 -0.02 0.02 -0.04 1.22 0.90 1xyuA12 VAL 189 H -0.05 0.73 -0.03 -0.55 8.24 8.34 1xyuA12 VAL 189 HA -0.02 -0.02 0.34 -0.75 4.13 3.67 1xyuA12 VAL 189 HB -0.07 0.11 0.20 -0.04 2.12 2.31 1xyuA12 VAL 189 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.75 1xyuA12 VAL 189 HG23 -0.07 -0.01 0.04 -0.04 0.95 0.88 1xyuA12 THR 190 H -0.03 0.70 -0.08 -0.55 8.28 8.32 1xyuA12 THR 190 HA -0.01 -0.03 0.41 -0.75 4.39 4.01 1xyuA12 THR 190 HB 0.01 0.21 0.23 -0.04 4.32 4.73 1xyuA12 THR 190 HG23 0.04 -0.02 0.04 -0.04 1.22 1.23 1xyuA12 THR 191 H -0.03 0.49 -0.55 -0.55 8.28 7.64 1xyuA12 THR 191 HA -0.04 0.06 0.62 -0.75 4.39 4.27 1xyuA12 THR 191 HB 0.12 0.10 0.15 -0.04 4.32 4.66 1xyuA12 THR 191 HG23 -0.17 -0.06 0.03 -0.04 1.22 0.99 1xyuA12 THR 192 H -0.01 0.73 -0.21 -0.55 8.28 8.24 1xyuA12 THR 192 HA -0.01 0.01 0.34 -0.75 4.39 3.98 1xyuA12 THR 192 HB -0.01 0.17 0.20 -0.04 4.32 4.64 1xyuA12 THR 192 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1xyuA12 THR 193 H -0.01 0.29 -0.25 -0.55 8.28 7.76 1xyuA12 THR 193 HA -0.01 0.03 0.39 -0.75 4.39 4.05 1xyuA12 THR 193 HB -0.01 0.10 0.04 -0.04 4.32 4.41 1xyuA12 THR 193 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 1xyuA12 LYS 194 H -0.02 0.37 -0.76 -0.55 8.42 7.45 1xyuA12 LYS 194 HA -0.03 0.11 0.71 -0.75 4.32 4.36 1xyuA12 LYS 194 HB2 -0.07 0.02 0.10 -0.04 1.87 1.88 1xyuA12 LYS 194 HB3 -0.05 -0.04 0.16 -0.04 1.79 1.81 1xyuA12 LYS 194 HG2 -0.02 0.08 -0.32 -0.04 1.46 1.16 1xyuA12 LYS 194 HG3 -0.02 0.01 -0.11 -0.04 1.46 1.29 1xyuA12 LYS 194 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 1xyuA12 LYS 194 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.59 1xyuA12 LYS 194 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.94 1xyuA12 LYS 194 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1xyuA12 GLY 195 H -0.02 0.49 -0.16 -0.55 8.43 8.19 1xyuA12 GLY 195 HA2 -0.01 0.00 0.36 -0.51 4.01 3.85 1xyuA12 GLY 195 HA3 -0.02 0.04 0.33 -0.51 4.01 3.84 1xyuA12 GLU 196 H -0.03 0.45 -0.45 -0.55 8.60 8.02 1xyuA12 GLU 196 HA 0.02 -0.06 0.17 -0.75 4.29 3.66 1xyuA12 GLU 196 HB2 0.01 0.17 0.15 -0.04 2.09 2.38 1xyuA12 GLU 196 HB3 0.06 -0.07 -0.01 -0.04 1.99 1.93 1xyuA12 GLU 196 HG2 0.05 0.12 -0.10 -0.04 2.34 2.37 1xyuA12 GLU 196 HG3 0.01 -0.07 -0.37 -0.04 2.34 1.87 1xyuA12 ASN 197 H 0.06 0.05 -0.06 -0.55 8.53 8.03 1xyuA12 ASN 197 HA -0.00 0.13 0.45 -0.75 4.76 4.59 1xyuA12 ASN 197 HB2 -0.12 0.22 -0.32 -0.04 2.88 2.63 1xyuA12 ASN 197 HB3 -0.26 -0.22 0.11 -0.04 2.79 2.38 1xyuA12 ASN 197 HD21 0.00 0.01 -0.06 -0.04 7.03 6.94 1xyuA12 ASN 197 HD22 -0.01 -0.08 0.02 -0.04 7.74 7.63 1xyuA12 PHE 198 H -0.58 0.13 0.10 -0.55 8.34 7.44 1xyuA12 PHE 198 HA 0.07 0.03 0.27 -0.75 4.62 4.24 1xyuA12 PHE 198 HB2 0.04 0.18 0.11 -0.04 3.15 3.44 1xyuA12 PHE 198 HB3 0.08 -0.17 0.22 -0.04 3.06 3.15 1xyuA12 PHE 198 HD2 0.10 -0.04 -0.18 -0.04 7.28 7.12 1xyuA12 PHE 198 HE2 0.15 0.07 -0.05 -0.04 7.38 7.51 1xyuA12 PHE 198 HZ -0.36 0.12 -0.10 -0.04 7.32 6.94 1xyuA12 THR 199 H 0.30 0.22 0.27 -0.55 8.28 8.52 1xyuA12 THR 199 HA 0.09 0.25 0.30 -0.75 4.39 4.28 1xyuA12 THR 199 HB 0.05 -0.06 0.17 -0.04 4.32 4.44 1xyuA12 THR 199 HG23 0.06 0.06 -0.03 -0.04 1.22 1.26 1xyuA12 GLU 200 H 0.05 0.28 0.14 -0.55 8.60 8.52 1xyuA12 GLU 200 HA 0.05 0.15 0.40 -0.75 4.29 4.13 1xyuA12 GLU 200 HB2 0.02 0.03 0.18 -0.04 2.09 2.28 1xyuA12 GLU 200 HB3 0.02 0.03 0.01 -0.04 1.99 2.02 1xyuA12 GLU 200 HG2 0.02 0.01 0.07 -0.04 2.34 2.40 1xyuA12 GLU 200 HG3 0.03 0.05 0.04 -0.04 2.34 2.42 1xyuA12 THR 201 H 0.04 0.15 -0.07 -0.55 8.28 7.85 1xyuA12 THR 201 HA 0.06 0.10 0.47 -0.75 4.39 4.26 1xyuA12 THR 201 HB 0.04 0.04 0.02 -0.04 4.32 4.38 1xyuA12 THR 201 HG23 0.11 0.00 -0.01 -0.04 1.22 1.29 1xyuA12 ASP 202 H 0.17 0.07 -0.37 -0.55 8.40 7.72 1xyuA12 ASP 202 HA 0.37 0.07 0.35 -0.75 4.63 4.67 1xyuA12 ASP 202 HB2 0.35 -0.10 0.22 -0.04 2.71 3.14 1xyuA12 ASP 202 HB3 0.55 0.11 -0.02 -0.04 2.70 3.30 1xyuA12 ILE 203 H 0.11 0.46 -0.07 -0.55 8.25 8.20 1xyuA12 ILE 203 HA -0.14 0.06 0.44 -0.75 4.18 3.79 1xyuA12 ILE 203 HB 0.01 0.09 0.19 -0.04 1.89 2.14 1xyuA12 ILE 203 HG12 0.05 -0.04 0.09 -0.04 1.49 1.55 1xyuA12 ILE 203 HG13 0.01 0.01 -0.03 -0.04 1.21 1.16 1xyuA12 ILE 203 HG23 -0.06 0.00 -0.06 -0.04 0.93 0.77 1xyuA12 ILE 203 HD13 -0.29 0.01 0.00 -0.04 0.88 0.56 1xyuA12 LYS 204 H 0.03 0.53 -0.15 -0.55 8.42 8.28 1xyuA12 LYS 204 HA 0.01 0.04 0.29 -0.75 4.32 3.91 1xyuA12 LYS 204 HB2 0.04 0.02 0.26 -0.04 1.87 2.14 1xyuA12 LYS 204 HB3 0.04 -0.02 -0.03 -0.04 1.79 1.74 1xyuA12 LYS 204 HG2 0.02 0.03 0.05 -0.04 1.46 1.52 1xyuA12 LYS 204 HG3 0.04 -0.07 -0.03 -0.04 1.46 1.35 1xyuA12 LYS 204 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.67 1xyuA12 LYS 204 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 1xyuA12 LYS 204 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1xyuA12 LYS 204 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1xyuA12 ILE 205 H 0.03 0.62 0.02 -0.55 8.25 8.37 1xyuA12 ILE 205 HA 0.08 -0.01 0.44 -0.75 4.18 3.93 1xyuA12 ILE 205 HB 0.17 0.17 0.16 -0.04 1.89 2.34 1xyuA12 ILE 205 HG12 -0.97 -0.05 0.04 -0.04 1.49 0.47 1xyuA12 ILE 205 HG13 -0.13 0.08 0.11 -0.04 1.21 1.22 1xyuA12 ILE 205 HG23 0.12 -0.01 -0.09 -0.04 0.93 0.90 1xyuA12 ILE 205 HD13 -0.10 -0.03 -0.03 -0.04 0.88 0.68 1xyuA12 MET 206 H -0.13 0.54 -0.24 -0.55 8.47 8.09 1xyuA12 MET 206 HA -0.54 0.01 0.44 -0.75 4.52 3.68 1xyuA12 MET 206 HB2 -1.02 -0.00 0.10 -0.04 2.15 1.18 1xyuA12 MET 206 HB3 -0.32 0.10 0.22 -0.04 2.03 1.99 1xyuA12 MET 206 HG2 -0.26 0.01 -0.20 -0.04 2.63 2.15 1xyuA12 MET 206 HG3 -0.38 -0.06 -0.04 -0.04 2.56 2.05 1xyuA12 MET 206 HE3 -0.48 -0.00 -0.02 -0.04 2.10 1.55 1xyuA12 GLU 207 H -0.10 0.69 -0.04 -0.55 8.60 8.60 1xyuA12 GLU 207 HA -0.07 -0.01 0.43 -0.75 4.29 3.88 1xyuA12 GLU 207 HB2 -0.02 0.15 0.24 -0.04 2.09 2.42 1xyuA12 GLU 207 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.93 1xyuA12 GLU 207 HG2 -0.09 0.00 0.08 -0.04 2.34 2.29 1xyuA12 GLU 207 HG3 -0.04 -0.03 -0.05 -0.04 2.34 2.18 1xyuA12 ARG 208 H 0.01 0.53 -0.09 -0.55 8.46 8.36 1xyuA12 ARG 208 HA -0.02 -0.01 0.41 -0.75 4.34 3.97 1xyuA12 ARG 208 HB2 0.12 0.08 0.16 -0.04 1.90 2.21 1xyuA12 ARG 208 HB3 0.05 0.07 0.06 -0.04 1.80 1.94 1xyuA12 ARG 208 HG2 -0.28 -0.02 -0.03 -0.04 1.67 1.30 1xyuA12 ARG 208 HG3 -0.07 -0.03 0.08 -0.04 1.67 1.61 1xyuA12 ARG 208 HD2 0.02 -0.01 0.02 -0.04 3.22 3.20 1xyuA12 ARG 208 HD3 0.17 -0.01 0.01 -0.04 3.22 3.34 1xyuA12 VAL 209 H -0.04 0.51 -0.17 -0.55 8.24 7.99 1xyuA12 VAL 209 HA -0.04 -0.03 0.49 -0.75 4.13 3.79 1xyuA12 VAL 209 HB -0.10 0.11 0.25 -0.04 2.12 2.34 1xyuA12 VAL 209 HG13 0.08 0.00 -0.06 -0.04 0.97 0.95 1xyuA12 VAL 209 HG23 0.12 -0.01 0.01 -0.04 0.95 1.02 1xyuA12 VAL 210 H -0.08 0.79 0.05 -0.55 8.24 8.45 1xyuA12 VAL 210 HA -0.01 -0.00 0.38 -0.75 4.13 3.74 1xyuA12 VAL 210 HB -0.06 0.13 0.19 -0.04 2.12 2.34 1xyuA12 VAL 210 HG13 0.00 -0.03 -0.04 -0.04 0.97 0.87 1xyuA12 VAL 210 HG23 -0.11 0.01 0.00 -0.04 0.95 0.81 1xyuA12 GLU 211 H -0.02 0.59 -0.27 -0.55 8.60 8.36 1xyuA12 GLU 211 HA 0.03 -0.03 0.38 -0.75 4.29 3.91 1xyuA12 GLU 211 HB2 -0.00 0.13 0.20 -0.04 2.09 2.38 1xyuA12 GLU 211 HB3 -0.02 0.11 0.17 -0.04 1.99 2.21 1xyuA12 GLU 211 HG2 0.02 -0.04 -0.00 -0.04 2.34 2.28 1xyuA12 GLU 211 HG3 0.04 -0.05 0.02 -0.04 2.34 2.32 1xyuA12 GLN 212 H -0.03 0.49 -0.11 -0.55 8.47 8.28 1xyuA12 GLN 212 HA 0.00 -0.02 0.36 -0.75 4.36 3.95 1xyuA12 GLN 212 HB2 -0.02 0.13 0.12 -0.04 2.15 2.33 1xyuA12 GLN 212 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.98 1xyuA12 GLN 212 HG2 -0.10 0.19 0.11 -0.04 2.40 2.56 1xyuA12 GLN 212 HG3 -0.12 -0.01 -0.04 -0.04 2.39 2.17 1xyuA12 GLN 212 HE21 -0.05 0.07 0.00 -0.04 6.97 6.96 1xyuA12 GLN 212 HE22 -0.02 -0.03 0.00 -0.04 7.69 7.60 1xyuA12 MET 213 H 0.01 0.45 -0.19 -0.55 8.47 8.19 1xyuA12 MET 213 HA 0.02 0.06 0.52 -0.75 4.52 4.37 1xyuA12 MET 213 HB2 0.02 0.05 0.08 -0.04 2.15 2.26 1xyuA12 MET 213 HB3 0.03 -0.05 -0.06 -0.04 2.03 1.90 1xyuA12 MET 213 HG2 0.03 0.08 -0.05 -0.04 2.63 2.64 1xyuA12 MET 213 HG3 0.02 -0.06 -0.05 -0.04 2.56 2.43 1xyuA12 MET 213 HE3 0.01 0.04 -0.33 -0.04 2.10 1.78 1xyuA12 CYS 214 H 0.05 0.75 -0.03 -0.55 8.50 8.72 1xyuA12 CYS 214 HA 0.11 -0.05 0.48 -0.75 4.58 4.37 1xyuA12 CYS 214 HB2 0.08 0.14 0.28 -0.04 2.97 3.42 1xyuA12 CYS 214 HB3 0.14 0.28 0.24 -0.04 2.97 3.59 1xyuA12 ILE 215 H 0.07 0.57 -0.07 -0.55 8.25 8.28 1xyuA12 ILE 215 HA 0.17 -0.04 0.40 -0.75 4.18 3.95 1xyuA12 ILE 215 HB 0.05 0.20 0.18 -0.04 1.89 2.27 1xyuA12 ILE 215 HG12 0.08 -0.11 0.02 -0.04 1.49 1.44 1xyuA12 ILE 215 HG13 0.07 0.10 0.09 -0.04 1.21 1.44 1xyuA12 ILE 215 HG23 0.07 -0.02 -0.06 -0.04 0.93 0.88 1xyuA12 ILE 215 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.75 1xyuA12 THR 216 H 0.04 0.38 -0.35 -0.55 8.28 7.80 1xyuA12 THR 216 HA -0.01 -0.01 0.47 -0.75 4.39 4.08 1xyuA12 THR 216 HB 0.00 0.20 0.23 -0.04 4.32 4.70 1xyuA12 THR 216 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.08 1xyuA12 GLN 217 H -0.01 0.58 -0.01 -0.55 8.47 8.49 1xyuA12 GLN 217 HA -0.21 0.03 0.39 -0.75 4.36 3.81 1xyuA12 GLN 217 HB2 -0.06 0.07 0.17 -0.04 2.15 2.29 1xyuA12 GLN 217 HB3 -0.76 -0.07 0.04 -0.04 2.02 1.18 1xyuA12 GLN 217 HG2 -0.03 0.14 0.08 -0.04 2.40 2.55 1xyuA12 GLN 217 HG3 0.01 -0.06 0.00 -0.04 2.39 2.30 1xyuA12 GLN 217 HE21 -0.12 -0.15 0.07 -0.04 6.97 6.73 1xyuA12 GLN 217 HE22 -0.03 0.43 0.19 -0.04 7.69 8.23 1xyuA12 TYR 218 H 0.14 0.69 -0.12 -0.55 8.29 8.45 1xyuA12 TYR 218 HA -0.12 -0.02 0.60 -0.75 4.56 4.26 1xyuA12 TYR 218 HB2 0.17 -0.03 0.15 -0.04 3.06 3.31 1xyuA12 TYR 218 HB3 0.02 0.17 0.17 -0.04 2.98 3.29 1xyuA12 TYR 218 HD2 -0.67 0.04 0.05 -0.04 7.15 6.53 1xyuA12 TYR 218 HE2 -0.27 -0.03 -0.06 -0.04 6.85 6.46 1xyuA12 GLN 219 H -0.09 0.60 -0.08 -0.55 8.47 8.34 1xyuA12 GLN 219 HA -0.46 -0.06 0.41 -0.75 4.36 3.49 1xyuA12 GLN 219 HB2 -0.08 0.18 0.22 -0.04 2.15 2.42 1xyuA12 GLN 219 HB3 -0.11 -0.06 0.04 -0.04 2.02 1.85 1xyuA12 GLN 219 HG2 -0.06 -0.10 0.06 -0.04 2.40 2.26 1xyuA12 GLN 219 HG3 0.02 0.19 0.07 -0.04 2.39 2.63 1xyuA12 GLN 219 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.94 1xyuA12 GLN 219 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1xyuA12 ARG 220 H -0.17 0.52 -0.28 -0.55 8.46 7.97 1xyuA12 ARG 220 HA -0.10 0.03 0.53 -0.75 4.34 4.04 1xyuA12 ARG 220 HB2 -0.17 0.16 0.21 -0.04 1.90 2.06 1xyuA12 ARG 220 HB3 -0.11 -0.03 0.03 -0.04 1.80 1.65 1xyuA12 ARG 220 HG2 -0.06 -0.02 0.03 -0.04 1.67 1.58 1xyuA12 ARG 220 HG3 -0.07 -0.05 0.01 -0.04 1.67 1.51 1xyuA12 ARG 220 HD2 -0.08 0.15 -0.16 -0.04 3.22 3.09 1xyuA12 ARG 220 HD3 -0.09 0.02 -0.06 -0.04 3.22 3.05 1xyuA12 GLU 221 H -0.22 0.56 0.08 -0.55 8.60 8.48 1xyuA12 GLU 221 HA -0.05 0.02 0.48 -0.75 4.29 3.99 1xyuA12 GLU 221 HB2 -0.17 0.10 0.23 -0.04 2.09 2.21 1xyuA12 GLU 221 HB3 -0.05 -0.14 0.11 -0.04 1.99 1.87 1xyuA12 GLU 221 HG2 -0.25 0.24 0.12 -0.04 2.34 2.42 1xyuA12 GLU 221 HG3 0.20 -0.06 0.08 -0.04 2.34 2.53 1xyuA12 SER 222 H -0.42 0.75 -0.10 -0.55 8.46 8.14 1xyuA12 SER 222 HA -0.16 -0.04 0.39 -0.75 4.49 3.93 1xyuA12 SER 222 HB2 -1.14 -0.04 0.04 -0.04 3.95 2.77 1xyuA12 SER 222 HB3 -0.53 0.12 0.18 -0.04 3.93 3.67 1xyuA12 GLN 223 H -0.09 0.60 -0.13 -0.55 8.47 8.30 1xyuA12 GLN 223 HA 0.08 -0.02 0.37 -0.75 4.36 4.03 1xyuA12 GLN 223 HB2 -0.04 0.16 0.22 -0.04 2.15 2.45 1xyuA12 GLN 223 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.95 1xyuA12 GLN 223 HG2 -0.08 -0.07 0.06 -0.04 2.40 2.27 1xyuA12 GLN 223 HG3 -0.08 0.16 0.13 -0.04 2.39 2.56 1xyuA12 GLN 223 HE21 -0.07 0.01 -0.00 -0.04 6.97 6.86 1xyuA12 GLN 223 HE22 -0.05 -0.04 -0.00 -0.04 7.69 7.55 1xyuA12 ALA 224 H 0.01 0.44 -0.15 -0.55 8.40 8.14 1xyuA12 ALA 224 HA 0.04 -0.01 0.41 -0.75 4.34 4.02 1xyuA12 ALA 224 HB3 0.04 0.07 0.19 -0.04 1.41 1.67 1xyuA12 TYR 225 H 0.14 0.61 -0.08 -0.55 8.29 8.41 1xyuA12 TYR 225 HA -0.03 -0.05 0.34 -0.75 4.56 4.07 1xyuA12 TYR 225 HB2 -0.06 0.01 0.08 -0.04 3.06 3.05 1xyuA12 TYR 225 HB3 -0.12 0.07 0.12 -0.04 2.98 3.01 1xyuA12 TYR 225 HD2 -0.12 -0.02 -0.11 -0.04 7.15 6.86 1xyuA12 TYR 225 HE2 -0.05 -0.04 -0.10 -0.04 6.85 6.62 1xyuA12 TYR 226 H 0.19 0.64 -0.09 -0.55 8.29 8.48 1xyuA12 TYR 226 HA -0.02 -0.03 0.41 -0.75 4.56 4.16 1xyuA12 TYR 226 HB2 -0.01 0.13 0.14 -0.04 3.06 3.28 1xyuA12 TYR 226 HB3 -0.02 -0.03 -0.10 -0.04 2.98 2.79 1xyuA12 TYR 226 HD2 -0.03 0.03 -0.16 -0.04 7.15 6.96 1xyuA12 TYR 226 HE2 0.00 -0.05 -0.04 -0.04 6.85 6.73 1xyuA12 GLN 227 H 0.11 0.54 -0.16 -0.55 8.47 8.41 1xyuA12 GLN 227 HA 0.04 -0.02 0.36 -0.75 4.36 3.99 1xyuA12 GLN 227 HB2 0.03 0.13 0.22 -0.04 2.15 2.50 1xyuA12 GLN 227 HB3 0.01 -0.05 0.03 -0.04 2.02 1.97 1xyuA12 GLN 227 HG2 0.01 -0.08 0.02 -0.04 2.40 2.30 1xyuA12 GLN 227 HG3 0.03 0.10 0.07 -0.04 2.39 2.56 1xyuA12 GLN 227 HE21 0.02 0.07 0.02 -0.04 6.97 7.03 1xyuA12 GLN 227 HE22 0.01 -0.06 -0.04 -0.04 7.69 7.56 1xyuA12 ARG 228 H 0.00 0.17 0.02 -0.55 8.46 8.10 1xyuA12 ARG 228 HA -0.04 0.16 0.40 -0.75 4.34 4.10 1xyuA12 ARG 228 HB2 -0.01 0.01 -0.19 -0.04 1.90 1.67 1xyuA12 ARG 228 HB3 -0.02 -0.09 0.10 -0.04 1.80 1.75 1xyuA12 ARG 228 HG2 -0.01 0.11 0.11 -0.04 1.67 1.84 1xyuA12 ARG 228 HG3 -0.00 -0.01 -0.46 -0.04 1.67 1.15 1xyuA12 ARG 228 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.08 1xyuA12 ARG 228 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.12 1xyuA12 GLY 229 H -0.01 0.52 0.09 -0.55 8.43 8.48 1xyuA12 GLY 229 HA2 0.05 -0.01 0.23 -0.51 4.01 3.77 1xyuA12 GLY 229 HA3 -0.00 0.06 0.68 -0.51 4.01 4.23 1xyuA12 ALA 230 H 0.01 0.34 -0.30 -0.55 8.40 7.91 1xyuA12 ALA 230 HA 0.02 0.20 0.74 -0.75 4.34 4.54 1xyuA12 ALA 230 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1xyuA12 SER 231 H 0.01 0.12 0.03 -0.55 8.46 8.07 1xyuA12 SER 231 HA 0.00 0.04 0.17 -0.75 4.49 3.95 1xyuA12 SER 231 HB2 0.00 0.15 0.25 -0.04 3.95 4.32 1xyuA12 SER 231 HB3 0.00 -0.01 0.08 -0.04 3.93 3.95