============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 8 0.840 7.258 -8.599 -2.788 -99.200 -91.000 HIS 20 0.900 -8.292 16.830 -2.263 -99.200 -91.000 PHE 21 1.000 -9.117 8.701 -0.484 -99.200 -91.000 TYR 25 0.840 -20.453 5.691 -3.855 -99.200 -91.000 TYR 29 0.840 -18.284 2.262 -0.755 -99.200 -91.000 TYR 30 0.840 -11.994 2.352 0.497 -99.200 -91.000 TYR 35 0.840 -13.610 3.905 11.268 -99.200 -91.000 TYR 37 0.840 -6.989 0.894 4.325 -99.200 -91.000 TYR 42 0.840 2.481 -7.143 4.312 -99.200 -91.000 TYR 43 0.840 10.084 -1.864 1.814 -99.200 -91.000 TYR 49 0.840 18.883 -1.130 -13.175 -99.200 -91.000 PHE 55 1.000 9.382 -1.524 -7.151 -99.200 -91.000 HIS 57 0.900 -0.965 -3.578 -10.289 -99.200 -91.000 HIS 67 0.900 -7.535 -4.667 4.558 -99.200 -91.000 PHE 78 1.000 -11.832 -6.354 0.133 -99.200 -91.000 TYR 98 0.840 10.884 2.775 -4.464 -99.200 -91.000 TYR 105 0.840 20.498 1.408 -1.058 -99.200 -91.000 TYR 106 0.840 18.800 5.887 -3.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyjA4 VAL 121 HA -0.01 -0.01 0.09 -0.75 4.13 3.44 1xyjA4 VAL 121 HB -0.01 -0.00 0.11 -0.04 2.12 2.18 1xyjA4 VAL 121 HG13 -0.01 -0.00 0.02 -0.04 0.97 0.94 1xyjA4 VAL 121 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.88 1xyjA4 VAL 122 H -0.02 0.30 0.11 -0.55 8.24 8.08 1xyjA4 VAL 122 HA -0.04 0.13 0.80 -0.75 4.13 4.27 1xyjA4 VAL 122 HB -0.01 0.12 -0.21 -0.04 2.12 1.97 1xyjA4 VAL 122 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.86 1xyjA4 VAL 122 HG23 -0.03 -0.06 0.00 -0.04 0.95 0.82 1xyjA4 GLY 123 H -0.08 0.18 0.11 -0.55 8.43 8.10 1xyjA4 GLY 123 HA2 -0.05 0.18 0.49 -0.51 4.01 4.11 1xyjA4 GLY 123 HA3 -0.08 0.02 0.20 -0.51 4.01 3.64 1xyjA4 GLY 124 H -0.05 -0.05 0.01 -0.55 8.43 7.79 1xyjA4 GLY 124 HA2 -0.01 0.09 0.31 -0.51 4.01 3.88 1xyjA4 GLY 124 HA3 -0.02 0.11 0.39 -0.51 4.01 3.98 1xyjA4 LEU 125 H -0.00 0.14 0.00 -0.55 8.37 7.97 1xyjA4 LEU 125 HA 0.25 0.21 0.85 -0.75 4.35 4.91 1xyjA4 LEU 125 HB2 0.15 -0.00 0.18 -0.04 1.64 1.92 1xyjA4 LEU 125 HB3 0.07 0.09 -0.03 -0.04 1.64 1.73 1xyjA4 LEU 125 HG -0.04 0.01 0.15 -0.04 1.64 1.71 1xyjA4 LEU 125 HD13 -0.21 0.05 -0.00 -0.04 0.93 0.73 1xyjA4 LEU 125 HD23 -0.22 -0.04 -0.09 -0.04 0.89 0.50 1xyjA4 GLY 126 H 0.01 0.23 -0.09 -0.55 8.43 8.03 1xyjA4 GLY 126 HA2 -0.01 0.12 0.37 -0.51 4.01 3.98 1xyjA4 GLY 126 HA3 -0.03 0.06 0.32 -0.51 4.01 3.85 1xyjA4 GLY 127 H 0.01 0.09 -0.74 -0.55 8.43 7.24 1xyjA4 GLY 127 HA2 -0.01 0.07 0.24 -0.51 4.01 3.80 1xyjA4 GLY 127 HA3 -0.08 0.08 0.52 -0.51 4.01 4.01 1xyjA4 TYR 128 H 0.09 -0.20 -0.01 -0.55 8.29 7.61 1xyjA4 TYR 128 HA 0.00 0.12 0.60 -0.75 4.56 4.53 1xyjA4 TYR 128 HB2 0.02 -0.11 0.10 -0.04 3.06 3.02 1xyjA4 TYR 128 HB3 0.10 0.14 0.11 -0.04 2.98 3.30 1xyjA4 TYR 128 HD2 -0.00 0.02 -0.08 -0.04 7.15 7.05 1xyjA4 TYR 128 HE2 0.02 0.04 0.02 -0.04 6.85 6.89 1xyjA4 MET 129 H 0.25 0.62 0.45 -0.55 8.47 9.24 1xyjA4 MET 129 HA 0.16 0.18 0.94 -0.75 4.52 5.05 1xyjA4 MET 129 HB2 -0.07 0.01 0.15 -0.04 2.15 2.19 1xyjA4 MET 129 HB3 -0.02 -0.02 0.00 -0.04 2.03 1.96 1xyjA4 MET 129 HG2 0.06 0.06 0.11 -0.04 2.63 2.82 1xyjA4 MET 129 HG3 -0.01 0.01 0.05 -0.04 2.56 2.57 1xyjA4 MET 129 HE3 0.06 -0.02 0.01 -0.04 2.10 2.12 1xyjA4 LEU 130 H 0.20 0.19 0.20 -0.55 8.37 8.42 1xyjA4 LEU 130 HA 0.24 0.15 1.00 -0.75 4.35 4.99 1xyjA4 LEU 130 HB2 -0.33 0.10 -0.05 -0.04 1.64 1.33 1xyjA4 LEU 130 HB3 0.17 -0.02 -0.27 -0.04 1.64 1.48 1xyjA4 LEU 130 HG 0.03 -0.04 -0.14 -0.04 1.64 1.45 1xyjA4 LEU 130 HD13 -0.17 0.01 -0.19 -0.04 0.93 0.54 1xyjA4 LEU 130 HD23 0.09 0.01 -0.10 -0.04 0.89 0.85 1xyjA4 GLY 131 H -0.11 0.72 0.34 -0.55 8.43 8.83 1xyjA4 GLY 131 HA2 -0.08 0.10 0.73 -0.51 4.01 4.25 1xyjA4 GLY 131 HA3 -0.17 0.03 0.32 -0.51 4.01 3.68 1xyjA4 SER 132 H -0.02 0.21 0.14 -0.55 8.46 8.24 1xyjA4 SER 132 HA -0.01 0.06 0.09 -0.75 4.49 3.87 1xyjA4 SER 132 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 1xyjA4 SER 132 HB3 -0.00 0.05 0.06 -0.04 3.93 4.00 1xyjA4 ALA 133 H -0.04 0.05 -0.53 -0.55 8.40 7.33 1xyjA4 ALA 133 HA -0.02 0.26 0.53 -0.75 4.34 4.36 1xyjA4 ALA 133 HB3 -0.01 0.01 0.13 -0.04 1.41 1.51 1xyjA4 MET 134 H -0.04 0.26 0.26 -0.55 8.47 8.40 1xyjA4 MET 134 HA -0.02 0.13 0.71 -0.75 4.52 4.60 1xyjA4 MET 134 HB2 -0.08 -0.10 0.14 -0.04 2.15 2.07 1xyjA4 MET 134 HB3 -0.05 0.06 -0.09 -0.04 2.03 1.90 1xyjA4 MET 134 HG2 -0.05 -0.07 -0.63 -0.04 2.63 1.83 1xyjA4 MET 134 HG3 -0.11 -0.10 -0.11 -0.04 2.56 2.20 1xyjA4 MET 134 HE3 -0.04 -0.05 0.04 -0.04 2.10 2.01 1xyjA4 SER 135 H 0.01 0.37 0.04 -0.55 8.46 8.34 1xyjA4 SER 135 HA 0.06 0.00 0.21 -0.75 4.49 4.01 1xyjA4 SER 135 HB2 0.05 -0.04 -0.69 -0.04 3.95 3.23 1xyjA4 SER 135 HB3 0.13 0.09 -0.12 -0.04 3.93 3.99 1xyjA4 ARG 136 H 0.15 0.15 0.04 -0.55 8.46 8.25 1xyjA4 ARG 136 HA 0.00 -0.01 0.31 -0.75 4.34 3.89 1xyjA4 ARG 136 HB2 0.11 0.11 0.03 -0.04 1.90 2.12 1xyjA4 ARG 136 HB3 0.06 0.06 -0.08 -0.04 1.80 1.80 1xyjA4 ARG 136 HG2 0.04 -0.03 0.06 -0.04 1.67 1.69 1xyjA4 ARG 136 HG3 0.02 -0.06 0.02 -0.04 1.67 1.61 1xyjA4 ARG 136 HD2 0.09 0.12 -0.04 -0.04 3.22 3.35 1xyjA4 ARG 136 HD3 0.12 0.11 0.09 -0.04 3.22 3.50 1xyjA4 PRO 137 HA 0.01 0.17 0.09 -0.51 4.44 4.21 1xyjA4 PRO 137 HB2 -0.00 -0.00 -0.17 -0.04 2.28 2.07 1xyjA4 PRO 137 HB3 0.01 0.05 -0.17 -0.04 2.02 1.87 1xyjA4 PRO 137 HG2 -0.01 -0.07 -0.06 -0.04 2.03 1.85 1xyjA4 PRO 137 HG3 0.00 0.11 -0.11 -0.04 2.03 1.99 1xyjA4 PRO 137 HD2 -0.05 0.04 0.03 -0.04 3.68 3.66 1xyjA4 PRO 137 HD3 0.03 0.03 -0.28 -0.04 3.65 3.38 1xyjA4 LEU 138 H 0.02 -0.01 -0.62 -0.55 8.37 7.22 1xyjA4 LEU 138 HA 0.07 -0.09 0.28 -0.75 4.35 3.85 1xyjA4 LEU 138 HB2 0.03 0.16 -0.09 -0.04 1.64 1.70 1xyjA4 LEU 138 HB3 0.03 0.06 0.00 -0.04 1.64 1.69 1xyjA4 LEU 138 HG 0.03 -0.00 -0.03 -0.04 1.64 1.60 1xyjA4 LEU 138 HD13 0.05 0.02 -0.15 -0.04 0.93 0.81 1xyjA4 LEU 138 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1xyjA4 ILE 139 H 0.18 0.01 0.02 -0.55 8.25 7.91 1xyjA4 ILE 139 HA -0.01 0.23 0.41 -0.75 4.18 4.05 1xyjA4 ILE 139 HB -0.49 -0.02 -0.01 -0.04 1.89 1.32 1xyjA4 ILE 139 HG12 -0.08 0.11 -0.19 -0.04 1.49 1.30 1xyjA4 ILE 139 HG13 -0.00 -0.07 -0.25 -0.04 1.21 0.86 1xyjA4 ILE 139 HG23 -0.29 -0.04 0.05 -0.04 0.93 0.61 1xyjA4 ILE 139 HD13 -0.16 -0.00 -0.07 -0.04 0.88 0.61 1xyjA4 HIS 140 H -0.00 0.08 0.11 -0.55 8.41 8.06 1xyjA4 HIS 140 HA 0.01 0.17 0.44 -0.75 4.63 4.49 1xyjA4 HIS 140 HB2 -0.04 0.07 0.12 -0.04 3.26 3.36 1xyjA4 HIS 140 HB3 -0.10 -0.14 0.14 -0.04 3.20 3.06 1xyjA4 HIS 140 HD2 0.00 0.04 0.00 -0.04 6.97 6.97 1xyjA4 HIS 140 HE1 0.00 0.02 0.00 -0.04 7.75 7.73 1xyjA4 PHE 141 H -0.25 -0.01 -0.08 -0.55 8.34 7.44 1xyjA4 PHE 141 HA -0.03 -0.09 0.33 -0.75 4.62 4.08 1xyjA4 PHE 141 HB2 -0.08 0.26 -0.10 -0.04 3.15 3.19 1xyjA4 PHE 141 HB3 -0.06 -0.12 0.18 -0.04 3.06 3.02 1xyjA4 PHE 141 HD2 -0.05 0.06 -0.06 -0.04 7.28 7.19 1xyjA4 PHE 141 HE2 -0.12 -0.01 0.01 -0.04 7.38 7.21 1xyjA4 PHE 141 HZ -0.17 0.03 0.00 -0.04 7.32 7.14 1xyjA4 GLY 142 H 0.08 0.01 -0.03 -0.55 8.43 7.94 1xyjA4 GLY 142 HA2 -0.08 0.27 0.64 -0.51 4.01 4.34 1xyjA4 GLY 142 HA3 0.23 -0.01 0.29 -0.51 4.01 4.01 1xyjA4 ASN 143 H 0.11 -0.02 -0.51 -0.55 8.53 7.56 1xyjA4 ASN 143 HA 0.06 0.16 0.51 -0.75 4.76 4.74 1xyjA4 ASN 143 HB2 0.16 0.10 -0.33 -0.04 2.88 2.77 1xyjA4 ASN 143 HB3 0.10 -0.34 -0.14 -0.04 2.79 2.37 1xyjA4 ASN 143 HD21 0.06 -0.10 0.04 -0.04 7.03 6.99 1xyjA4 ASN 143 HD22 0.04 0.07 -0.01 -0.04 7.74 7.81 1xyjA4 ASP 144 H 0.08 -0.04 -0.01 -0.55 8.40 7.88 1xyjA4 ASP 144 HA 0.04 0.32 0.70 -0.75 4.63 4.94 1xyjA4 ASP 144 HB2 0.04 0.17 -0.00 -0.04 2.71 2.88 1xyjA4 ASP 144 HB3 0.06 -0.07 0.13 -0.04 2.70 2.78 1xyjA4 TYR 145 H 0.17 0.20 0.15 -0.55 8.29 8.27 1xyjA4 TYR 145 HA 0.03 0.17 0.56 -0.75 4.56 4.57 1xyjA4 TYR 145 HB2 0.00 0.10 0.15 -0.04 3.06 3.27 1xyjA4 TYR 145 HB3 -0.02 -0.06 0.19 -0.04 2.98 3.05 1xyjA4 TYR 145 HD2 -0.05 -0.01 -0.08 -0.04 7.15 6.97 1xyjA4 TYR 145 HE2 -0.21 0.02 -0.04 -0.04 6.85 6.58 1xyjA4 GLU 146 H 0.21 0.11 -0.02 -0.55 8.60 8.36 1xyjA4 GLU 146 HA 0.01 0.14 0.28 -0.75 4.29 3.96 1xyjA4 GLU 146 HB2 0.10 -0.02 -0.03 -0.04 2.09 2.09 1xyjA4 GLU 146 HB3 0.06 0.07 0.09 -0.04 1.99 2.17 1xyjA4 GLU 146 HG2 0.16 0.03 -0.01 -0.04 2.34 2.48 1xyjA4 GLU 146 HG3 0.17 -0.06 0.05 -0.04 2.34 2.47 1xyjA4 ASP 147 H 0.05 0.00 -1.36 -0.55 8.40 6.54 1xyjA4 ASP 147 HA 0.07 0.10 0.64 -0.75 4.63 4.68 1xyjA4 ASP 147 HB2 0.15 -0.06 -0.20 -0.04 2.71 2.55 1xyjA4 ASP 147 HB3 0.06 -0.18 -0.63 -0.04 2.70 1.91 1xyjA4 ARG 148 H -0.04 0.69 0.10 -0.55 8.46 8.66 1xyjA4 ARG 148 HA -0.12 0.03 -0.00 -0.75 4.34 3.50 1xyjA4 ARG 148 HB2 -0.04 0.15 0.21 -0.04 1.90 2.17 1xyjA4 ARG 148 HB3 -0.07 0.01 0.01 -0.04 1.80 1.71 1xyjA4 ARG 148 HG2 -0.06 -0.03 -0.01 -0.04 1.67 1.53 1xyjA4 ARG 148 HG3 -0.03 0.07 0.03 -0.04 1.67 1.69 1xyjA4 ARG 148 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.10 1xyjA4 ARG 148 HD3 -0.03 0.05 -0.02 -0.04 3.22 3.19 1xyjA4 TYR 149 H -0.11 0.52 0.09 -0.55 8.29 8.24 1xyjA4 TYR 149 HA -0.27 0.05 0.40 -0.75 4.56 3.98 1xyjA4 TYR 149 HB2 -0.78 0.01 0.10 -0.04 3.06 2.35 1xyjA4 TYR 149 HB3 -0.27 -0.03 -0.05 -0.04 2.98 2.59 1xyjA4 TYR 149 HD2 -0.21 0.01 -0.13 -0.04 7.15 6.78 1xyjA4 TYR 149 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.80 1xyjA4 TYR 150 H -0.02 0.34 -0.53 -0.55 8.29 7.53 1xyjA4 TYR 150 HA -0.24 0.13 0.81 -0.75 4.56 4.50 1xyjA4 TYR 150 HB2 -0.39 0.10 0.02 -0.04 3.06 2.75 1xyjA4 TYR 150 HB3 -0.58 0.01 -0.05 -0.04 2.98 2.32 1xyjA4 TYR 150 HD2 -0.07 -0.04 -0.18 -0.04 7.15 6.81 1xyjA4 TYR 150 HE2 0.13 -0.04 -0.09 -0.04 6.85 6.81 1xyjA4 ARG 151 H -0.28 0.57 0.13 -0.55 8.46 8.32 1xyjA4 ARG 151 HA -0.24 0.02 0.25 -0.75 4.34 3.61 1xyjA4 ARG 151 HB2 -0.18 -0.06 -0.10 -0.04 1.90 1.51 1xyjA4 ARG 151 HB3 -0.10 0.04 -0.10 -0.04 1.80 1.59 1xyjA4 ARG 151 HG2 -0.09 -0.00 0.02 -0.04 1.67 1.55 1xyjA4 ARG 151 HG3 -0.18 -0.05 -0.03 -0.04 1.67 1.36 1xyjA4 ARG 151 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1xyjA4 ARG 151 HD3 0.04 0.14 -0.02 -0.04 3.22 3.34 1xyjA4 GLU 152 H -0.18 0.58 -0.29 -0.55 8.60 8.16 1xyjA4 GLU 152 HA -0.07 0.06 0.54 -0.75 4.29 4.07 1xyjA4 GLU 152 HB2 -0.08 -0.01 0.02 -0.04 2.09 1.97 1xyjA4 GLU 152 HB3 -0.10 -0.04 0.06 -0.04 1.99 1.86 1xyjA4 GLU 152 HG2 -0.26 0.03 -0.06 -0.04 2.34 2.02 1xyjA4 GLU 152 HG3 -0.24 -0.00 -0.02 -0.04 2.34 2.03 1xyjA4 ASN 153 H -0.36 0.21 -0.12 -0.55 8.53 7.71 1xyjA4 ASN 153 HA -1.15 0.13 0.33 -0.75 4.76 3.32 1xyjA4 ASN 153 HB2 -0.44 -0.01 0.12 -0.04 2.88 2.51 1xyjA4 ASN 153 HB3 -0.32 -0.02 0.02 -0.04 2.79 2.42 1xyjA4 ASN 153 HD21 -0.42 -0.10 0.05 -0.04 7.03 6.53 1xyjA4 ASN 153 HD22 -0.62 0.46 0.21 -0.04 7.74 7.75 1xyjA4 MET 154 H -0.38 0.56 -0.13 -0.55 8.47 7.97 1xyjA4 MET 154 HA -0.13 -0.02 0.18 -0.75 4.52 3.80 1xyjA4 MET 154 HB2 -0.19 0.15 -0.05 -0.04 2.15 2.02 1xyjA4 MET 154 HB3 -0.13 -0.02 -0.08 -0.04 2.03 1.76 1xyjA4 MET 154 HG2 -0.15 -0.02 -0.08 -0.04 2.63 2.34 1xyjA4 MET 154 HG3 -0.26 -0.08 -0.45 -0.04 2.56 1.73 1xyjA4 MET 154 HE3 -0.51 0.01 0.04 -0.04 2.10 1.60 1xyjA4 TYR 155 H -0.69 0.18 -0.72 -0.55 8.29 6.51 1xyjA4 TYR 155 HA 0.04 0.05 0.51 -0.75 4.56 4.40 1xyjA4 TYR 155 HB2 0.01 0.00 0.04 -0.04 3.06 3.07 1xyjA4 TYR 155 HB3 0.00 -0.00 0.10 -0.04 2.98 3.03 1xyjA4 TYR 155 HD2 -0.01 0.01 0.01 -0.04 7.15 7.12 1xyjA4 TYR 155 HE2 -0.04 0.03 0.06 -0.04 6.85 6.85 1xyjA4 ARG 156 H -0.09 0.42 -0.04 -0.55 8.46 8.19 1xyjA4 ARG 156 HA 0.17 0.07 0.21 -0.75 4.34 4.03 1xyjA4 ARG 156 HB2 0.08 -0.02 0.16 -0.04 1.90 2.07 1xyjA4 ARG 156 HB3 0.19 -0.04 0.11 -0.04 1.80 2.02 1xyjA4 ARG 156 HG2 -0.08 -0.07 0.03 -0.04 1.67 1.51 1xyjA4 ARG 156 HG3 -0.11 0.14 -0.04 -0.04 1.67 1.62 1xyjA4 ARG 156 HD2 0.04 -0.01 -0.30 -0.04 3.22 2.91 1xyjA4 ARG 156 HD3 0.05 0.01 -0.01 -0.04 3.22 3.23 1xyjA4 TYR 157 H 0.25 0.39 -0.59 -0.55 8.29 7.79 1xyjA4 TYR 157 HA 0.16 0.03 0.52 -0.75 4.56 4.51 1xyjA4 TYR 157 HB2 0.04 0.21 0.13 -0.04 3.06 3.40 1xyjA4 TYR 157 HB3 0.05 -0.08 0.14 -0.04 2.98 3.06 1xyjA4 TYR 157 HD2 -0.00 -0.02 -0.06 -0.04 7.15 7.03 1xyjA4 TYR 157 HE2 0.01 -0.04 -0.04 -0.04 6.85 6.74 1xyjA4 PRO 158 HA 0.05 0.13 0.53 -0.51 4.44 4.64 1xyjA4 PRO 158 HB2 0.05 0.01 0.17 -0.04 2.28 2.48 1xyjA4 PRO 158 HB3 0.06 0.06 0.25 -0.04 2.02 2.35 1xyjA4 PRO 158 HG2 0.09 0.01 0.12 -0.04 2.03 2.21 1xyjA4 PRO 158 HG3 0.17 0.10 0.14 -0.04 2.03 2.40 1xyjA4 PRO 158 HD2 0.21 -0.02 0.19 -0.04 3.68 4.02 1xyjA4 PRO 158 HD3 -0.53 0.11 0.23 -0.04 3.65 3.41 1xyjA4 ASN 159 H 0.02 0.09 0.18 -0.55 8.53 8.27 1xyjA4 ASN 159 HA 0.04 0.15 0.44 -0.75 4.76 4.64 1xyjA4 ASN 159 HB2 0.01 -0.02 0.04 -0.04 2.88 2.88 1xyjA4 ASN 159 HB3 0.01 -0.03 0.12 -0.04 2.79 2.85 1xyjA4 ASN 159 HD21 0.02 -0.04 -0.05 -0.04 7.03 6.92 1xyjA4 ASN 159 HD22 0.03 0.03 -0.06 -0.04 7.74 7.71 1xyjA4 GLN 160 H -0.02 0.14 0.17 -0.55 8.47 8.21 1xyjA4 GLN 160 HA -0.07 -0.09 0.77 -0.75 4.36 4.21 1xyjA4 GLN 160 HB2 -0.15 -0.06 -0.05 -0.04 2.15 1.85 1xyjA4 GLN 160 HB3 -0.17 0.05 0.10 -0.04 2.02 1.96 1xyjA4 GLN 160 HG2 -0.05 0.03 -0.19 -0.04 2.40 2.15 1xyjA4 GLN 160 HG3 -0.04 -0.09 -0.51 -0.04 2.39 1.71 1xyjA4 GLN 160 HE21 -0.03 0.26 -0.25 -0.04 6.97 6.91 1xyjA4 GLN 160 HE22 -0.02 -0.08 -0.13 -0.04 7.69 7.41 1xyjA4 VAL 161 H -0.18 0.20 0.34 -0.55 8.24 8.06 1xyjA4 VAL 161 HA -0.17 0.14 0.87 -0.75 4.13 4.21 1xyjA4 VAL 161 HB -0.03 0.12 -0.21 -0.04 2.12 1.96 1xyjA4 VAL 161 HG13 -0.12 -0.01 -0.12 -0.04 0.97 0.68 1xyjA4 VAL 161 HG23 0.01 0.03 -0.05 -0.04 0.95 0.90 1xyjA4 TYR 162 H 0.15 0.15 0.22 -0.55 8.29 8.25 1xyjA4 TYR 162 HA 0.13 0.23 0.95 -0.75 4.56 5.11 1xyjA4 TYR 162 HB2 -0.06 -0.08 0.03 -0.04 3.06 2.91 1xyjA4 TYR 162 HB3 -0.01 0.08 0.03 -0.04 2.98 3.04 1xyjA4 TYR 162 HD2 0.04 -0.00 -0.06 -0.04 7.15 7.08 1xyjA4 TYR 162 HE2 0.03 0.08 -0.02 -0.04 6.85 6.91 1xyjA4 TYR 163 H 0.42 0.86 0.36 -0.55 8.29 9.38 1xyjA4 TYR 163 HA -0.08 0.06 0.66 -0.75 4.56 4.44 1xyjA4 TYR 163 HB2 0.12 -0.01 0.11 -0.04 3.06 3.24 1xyjA4 TYR 163 HB3 0.06 0.04 -0.35 -0.04 2.98 2.69 1xyjA4 TYR 163 HD2 0.18 0.04 -0.24 -0.04 7.15 7.09 1xyjA4 TYR 163 HE2 0.08 0.05 -0.23 -0.04 6.85 6.71 1xyjA4 ARG 164 H 0.26 0.20 0.20 -0.55 8.46 8.57 1xyjA4 ARG 164 HA 0.09 0.15 0.92 -0.75 4.34 4.75 1xyjA4 ARG 164 HB2 0.49 0.00 0.15 -0.04 1.90 2.50 1xyjA4 ARG 164 HB3 0.23 0.09 -0.05 -0.04 1.80 2.03 1xyjA4 ARG 164 HG2 0.02 0.09 0.03 -0.04 1.67 1.76 1xyjA4 ARG 164 HG3 0.10 -0.05 0.06 -0.04 1.67 1.74 1xyjA4 ARG 164 HD2 0.28 -0.01 0.02 -0.04 3.22 3.47 1xyjA4 ARG 164 HD3 0.10 0.04 -0.01 -0.04 3.22 3.31 1xyjA4 PRO 165 HA -0.69 0.03 0.16 -0.51 4.44 3.43 1xyjA4 PRO 165 HB2 -0.17 0.02 0.13 -0.04 2.28 2.22 1xyjA4 PRO 165 HB3 -0.27 -0.00 0.06 -0.04 2.02 1.77 1xyjA4 PRO 165 HG2 -0.13 0.08 0.06 -0.04 2.03 2.00 1xyjA4 PRO 165 HG3 -0.12 0.05 0.08 -0.04 2.03 2.00 1xyjA4 PRO 165 HD2 -0.09 0.13 0.13 -0.04 3.68 3.80 1xyjA4 PRO 165 HD3 -0.17 0.12 0.23 -0.04 3.65 3.78 1xyjA4 VAL 166 H 0.08 0.54 0.42 -0.55 8.24 8.72 1xyjA4 VAL 166 HA 0.31 0.06 0.25 -0.75 4.13 4.00 1xyjA4 VAL 166 HB -0.01 -0.05 0.18 -0.04 2.12 2.20 1xyjA4 VAL 166 HG13 0.09 -0.01 0.06 -0.04 0.97 1.08 1xyjA4 VAL 166 HG23 -0.23 0.01 -0.15 -0.04 0.95 0.53 1xyjA4 ASP 167 H 0.05 0.08 0.13 -0.55 8.40 8.11 1xyjA4 ASP 167 HA 0.21 -0.05 0.32 -0.75 4.63 4.35 1xyjA4 ASP 167 HB2 0.01 0.01 0.07 -0.04 2.71 2.76 1xyjA4 ASP 167 HB3 -0.02 0.10 0.03 -0.04 2.70 2.77 1xyjA4 GLN 168 H 0.08 0.11 -0.21 -0.55 8.47 7.90 1xyjA4 GLN 168 HA -0.06 0.04 0.24 -0.75 4.36 3.84 1xyjA4 GLN 168 HB2 -0.14 0.26 0.05 -0.04 2.15 2.28 1xyjA4 GLN 168 HB3 -0.40 -0.01 0.09 -0.04 2.02 1.65 1xyjA4 GLN 168 HG2 -0.21 -0.01 0.01 -0.04 2.40 2.15 1xyjA4 GLN 168 HG3 -0.30 -0.16 -0.08 -0.04 2.39 1.81 1xyjA4 GLN 168 HE21 -0.37 -0.09 0.00 -0.04 6.97 6.48 1xyjA4 GLN 168 HE22 -0.13 0.02 0.02 -0.04 7.69 7.56 1xyjA4 TYR 169 H 0.16 0.18 0.01 -0.55 8.29 8.09 1xyjA4 TYR 169 HA 0.04 0.12 0.26 -0.75 4.56 4.23 1xyjA4 TYR 169 HB2 0.02 0.02 0.16 -0.04 3.06 3.22 1xyjA4 TYR 169 HB3 0.04 0.01 0.09 -0.04 2.98 3.08 1xyjA4 TYR 169 HD2 0.02 -0.01 -0.03 -0.04 7.15 7.09 1xyjA4 TYR 169 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1xyjA4 SER 170 H -0.24 0.24 -0.88 -0.55 8.46 7.04 1xyjA4 SER 170 HA -0.08 -0.02 0.55 -0.75 4.49 4.19 1xyjA4 SER 170 HB2 -0.04 -0.05 -0.06 -0.04 3.95 3.76 1xyjA4 SER 170 HB3 -0.19 -0.02 0.01 -0.04 3.93 3.70 1xyjA4 ASN 171 H 0.05 0.17 0.21 -0.55 8.53 8.41 1xyjA4 ASN 171 HA 0.06 0.03 0.27 -0.75 4.76 4.37 1xyjA4 ASN 171 HB2 0.06 0.07 -0.44 -0.04 2.88 2.53 1xyjA4 ASN 171 HB3 0.07 -0.33 0.03 -0.04 2.79 2.52 1xyjA4 ASN 171 HD21 0.03 0.00 -0.02 -0.04 7.03 7.01 1xyjA4 ASN 171 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 1xyjA4 GLN 172 H 0.08 -0.16 0.03 -0.55 8.47 7.88 1xyjA4 GLN 172 HA 0.17 0.29 0.10 -0.75 4.36 4.16 1xyjA4 GLN 172 HB2 0.13 0.15 0.17 -0.04 2.15 2.55 1xyjA4 GLN 172 HB3 0.09 -0.17 0.20 -0.04 2.02 2.10 1xyjA4 GLN 172 HG2 0.18 -0.00 -0.17 -0.04 2.40 2.36 1xyjA4 GLN 172 HG3 0.29 0.09 0.04 -0.04 2.39 2.77 1xyjA4 GLN 172 HE21 0.19 0.05 -0.02 -0.04 6.97 7.14 1xyjA4 GLN 172 HE22 0.10 -0.01 -0.02 -0.04 7.69 7.72 1xyjA4 ASN 173 H 0.06 0.15 0.16 -0.55 8.53 8.35 1xyjA4 ASN 173 HA 0.02 0.15 0.27 -0.75 4.76 4.45 1xyjA4 ASN 173 HB2 0.02 0.06 0.11 -0.04 2.88 3.04 1xyjA4 ASN 173 HB3 0.01 -0.05 0.11 -0.04 2.79 2.82 1xyjA4 ASN 173 HD21 -0.02 -0.02 -0.35 -0.04 7.03 6.59 1xyjA4 ASN 173 HD22 -0.04 0.00 -0.13 -0.04 7.74 7.53 1xyjA4 ASN 174 H 0.04 -0.05 -0.18 -0.55 8.53 7.79 1xyjA4 ASN 174 HA -0.03 0.08 0.46 -0.75 4.76 4.52 1xyjA4 ASN 174 HB2 0.04 -0.08 0.05 -0.04 2.88 2.85 1xyjA4 ASN 174 HB3 0.03 0.06 -0.02 -0.04 2.79 2.82 1xyjA4 ASN 174 HD21 0.01 -0.09 0.01 -0.04 7.03 6.91 1xyjA4 ASN 174 HD22 -0.00 0.06 -0.01 -0.04 7.74 7.74 1xyjA4 PHE 175 H 0.12 0.42 -0.69 -0.55 8.34 7.64 1xyjA4 PHE 175 HA -0.05 -0.01 0.69 -0.75 4.62 4.50 1xyjA4 PHE 175 HB2 -0.06 0.08 0.01 -0.04 3.15 3.15 1xyjA4 PHE 175 HB3 -0.13 0.18 0.13 -0.04 3.06 3.18 1xyjA4 PHE 175 HD2 -0.38 -0.02 0.02 -0.04 7.28 6.86 1xyjA4 PHE 175 HE2 -0.24 0.00 -0.01 -0.04 7.38 7.09 1xyjA4 PHE 175 HZ 0.03 -0.01 -0.00 -0.04 7.32 7.29 1xyjA4 VAL 176 H -0.14 0.33 -0.31 -0.55 8.24 7.57 1xyjA4 VAL 176 HA -0.30 0.23 0.82 -0.75 4.13 4.13 1xyjA4 VAL 176 HB -0.12 0.25 -0.03 -0.04 2.12 2.18 1xyjA4 VAL 176 HG13 -0.22 -0.01 0.08 -0.04 0.97 0.78 1xyjA4 VAL 176 HG23 -0.09 -0.02 0.02 -0.04 0.95 0.81 1xyjA4 HIS 177 H -0.10 0.27 0.19 -0.55 8.41 8.23 1xyjA4 HIS 177 HA -0.09 -0.09 0.50 -0.75 4.63 4.19 1xyjA4 HIS 177 HB2 -0.04 0.08 0.14 -0.04 3.26 3.40 1xyjA4 HIS 177 HB3 -0.04 0.05 0.11 -0.04 3.20 3.28 1xyjA4 HIS 177 HD2 -0.04 -0.08 0.01 -0.04 6.97 6.81 1xyjA4 HIS 177 HE1 -0.01 0.03 0.01 -0.04 7.75 7.74 1xyjA4 ASP 178 H -0.14 0.07 -0.44 -0.55 8.40 7.34 1xyjA4 ASP 178 HA 0.04 0.14 0.55 -0.75 4.63 4.61 1xyjA4 ASP 178 HB2 -0.04 -0.05 0.03 -0.04 2.71 2.61 1xyjA4 ASP 178 HB3 0.14 0.08 0.07 -0.04 2.70 2.95 1xyjA4 CYS 179 H -0.24 0.19 -0.65 -0.55 8.50 7.25 1xyjA4 CYS 179 HA -0.32 0.11 0.57 -0.75 4.58 4.18 1xyjA4 CYS 179 HB2 -0.09 0.05 0.20 -0.04 2.97 3.09 1xyjA4 CYS 179 HB3 -0.46 0.01 -0.12 -0.04 2.97 2.35 1xyjA4 VAL 180 H -0.10 0.67 0.27 -0.55 8.24 8.52 1xyjA4 VAL 180 HA -0.01 0.13 0.11 -0.75 4.13 3.60 1xyjA4 VAL 180 HB 0.03 -0.02 -0.01 -0.04 2.12 2.08 1xyjA4 VAL 180 HG13 -0.04 0.08 -0.05 -0.04 0.97 0.91 1xyjA4 VAL 180 HG23 0.11 0.01 -0.16 -0.04 0.95 0.87 1xyjA4 ASN 181 H -0.02 0.14 0.01 -0.55 8.53 8.11 1xyjA4 ASN 181 HA -0.05 0.02 0.29 -0.75 4.76 4.26 1xyjA4 ASN 181 HB2 -0.14 -0.07 0.22 -0.04 2.88 2.85 1xyjA4 ASN 181 HB3 -0.09 0.14 0.14 -0.04 2.79 2.94 1xyjA4 ASN 181 HD21 -0.20 -0.05 0.05 -0.04 7.03 6.79 1xyjA4 ASN 181 HD22 -0.13 0.03 -0.00 -0.04 7.74 7.59 1xyjA4 ILE 182 H -0.13 0.22 -0.25 -0.55 8.25 7.54 1xyjA4 ILE 182 HA -0.12 0.02 0.36 -0.75 4.18 3.69 1xyjA4 ILE 182 HB -0.33 0.22 -0.02 -0.04 1.89 1.72 1xyjA4 ILE 182 HG12 -0.07 0.04 -0.02 -0.04 1.49 1.40 1xyjA4 ILE 182 HG13 -0.06 -0.01 -0.03 -0.04 1.21 1.07 1xyjA4 ILE 182 HG23 -0.31 -0.02 -0.19 -0.04 0.93 0.36 1xyjA4 ILE 182 HD13 -0.25 0.00 -0.10 -0.04 0.88 0.49 1xyjA4 THR 183 H -0.03 0.36 -0.17 -0.55 8.28 7.89 1xyjA4 THR 183 HA 0.22 0.05 0.43 -0.75 4.39 4.34 1xyjA4 THR 183 HB 0.09 0.10 0.18 -0.04 4.32 4.65 1xyjA4 THR 183 HG23 0.18 0.02 0.01 -0.04 1.22 1.38 1xyjA4 VAL 184 H 0.03 0.63 -0.12 -0.55 8.24 8.23 1xyjA4 VAL 184 HA 0.08 0.04 0.39 -0.75 4.13 3.88 1xyjA4 VAL 184 HB 0.02 0.09 0.09 -0.04 2.12 2.28 1xyjA4 VAL 184 HG13 0.05 -0.03 -0.04 -0.04 0.97 0.91 1xyjA4 VAL 184 HG23 0.07 -0.00 -0.14 -0.04 0.95 0.84 1xyjA4 ARG 185 H -0.03 0.64 -0.11 -0.55 8.46 8.41 1xyjA4 ARG 185 HA -0.06 -0.13 0.47 -0.75 4.34 3.87 1xyjA4 ARG 185 HB2 -0.08 0.12 0.20 -0.04 1.90 2.10 1xyjA4 ARG 185 HB3 -0.08 -0.04 -0.04 -0.04 1.80 1.60 1xyjA4 ARG 185 HG2 -0.06 0.09 -0.03 -0.04 1.67 1.63 1xyjA4 ARG 185 HG3 -0.07 -0.10 0.08 -0.04 1.67 1.55 1xyjA4 ARG 185 HD2 -0.06 0.01 0.03 -0.04 3.22 3.17 1xyjA4 ARG 185 HD3 -0.07 -0.04 -0.17 -0.04 3.22 2.90 1xyjA4 GLN 186 H -0.06 0.59 -0.15 -0.55 8.47 8.30 1xyjA4 GLN 186 HA -0.04 0.00 0.43 -0.75 4.36 3.99 1xyjA4 GLN 186 HB2 -0.05 0.11 0.18 -0.04 2.15 2.34 1xyjA4 GLN 186 HB3 0.02 0.02 0.20 -0.04 2.02 2.22 1xyjA4 GLN 186 HG2 -0.23 -0.04 0.03 -0.04 2.40 2.12 1xyjA4 GLN 186 HG3 -0.56 0.00 0.02 -0.04 2.39 1.81 1xyjA4 GLN 186 HE21 -0.04 0.07 -0.01 -0.04 6.97 6.95 1xyjA4 GLN 186 HE22 -0.05 0.09 -0.10 -0.04 7.69 7.59 1xyjA4 HIS 187 H 0.02 0.29 -0.76 -0.55 8.41 7.41 1xyjA4 HIS 187 HA -0.01 0.11 0.42 -0.75 4.63 4.40 1xyjA4 HIS 187 HB2 0.02 0.16 -0.15 -0.04 3.26 3.26 1xyjA4 HIS 187 HB3 0.07 -0.02 0.13 -0.04 3.20 3.34 1xyjA4 HIS 187 HD2 -0.10 0.03 0.08 -0.04 6.97 6.94 1xyjA4 HIS 187 HE1 -0.10 -0.00 -0.02 -0.04 7.75 7.59 1xyjA4 THR 188 H -0.03 0.57 0.27 -0.55 8.28 8.55 1xyjA4 THR 188 HA -1.08 0.08 0.36 -0.75 4.39 3.00 1xyjA4 THR 188 HB -0.35 0.05 0.11 -0.04 4.32 4.09 1xyjA4 THR 188 HG23 -0.12 0.03 0.10 -0.04 1.22 1.19 1xyjA4 VAL 189 H -0.16 0.38 0.29 -0.55 8.24 8.20 1xyjA4 VAL 189 HA -0.14 -0.01 0.38 -0.75 4.13 3.61 1xyjA4 VAL 189 HB -0.10 -0.00 0.25 -0.04 2.12 2.23 1xyjA4 VAL 189 HG13 -0.07 0.03 -0.14 -0.04 0.97 0.75 1xyjA4 VAL 189 HG23 -0.07 0.01 0.08 -0.04 0.95 0.94 1xyjA4 THR 190 H -0.13 0.10 -0.73 -0.55 8.28 6.97 1xyjA4 THR 190 HA -0.07 0.11 0.44 -0.75 4.39 4.11 1xyjA4 THR 190 HB -0.09 0.17 -0.13 -0.04 4.32 4.23 1xyjA4 THR 190 HG23 -0.05 0.01 -0.02 -0.04 1.22 1.11 1xyjA4 THR 191 H -0.17 0.49 -0.09 -0.55 8.28 7.96 1xyjA4 THR 191 HA -0.02 0.13 0.68 -0.75 4.39 4.43 1xyjA4 THR 191 HB -0.05 -0.04 0.08 -0.04 4.32 4.27 1xyjA4 THR 191 HG23 0.15 -0.01 -0.06 -0.04 1.22 1.27 1xyjA4 THR 192 H -0.19 0.59 0.13 -0.55 8.28 8.26 1xyjA4 THR 192 HA -0.02 0.03 0.14 -0.75 4.39 3.79 1xyjA4 THR 192 HB -0.06 0.04 0.07 -0.04 4.32 4.32 1xyjA4 THR 192 HG23 -0.25 -0.00 -0.09 -0.04 1.22 0.85 1xyjA4 THR 193 H -0.06 0.30 -0.09 -0.55 8.28 7.88 1xyjA4 THR 193 HA -0.02 0.02 0.46 -0.75 4.39 4.10 1xyjA4 THR 193 HB -0.04 0.02 0.14 -0.04 4.32 4.40 1xyjA4 THR 193 HG23 -0.04 -0.01 -0.17 -0.04 1.22 0.96 1xyjA4 LYS 194 H -0.02 0.28 -0.86 -0.55 8.42 7.27 1xyjA4 LYS 194 HA -0.00 0.10 0.71 -0.75 4.32 4.37 1xyjA4 LYS 194 HB2 -0.00 0.07 0.10 -0.04 1.87 2.00 1xyjA4 LYS 194 HB3 0.00 -0.04 0.18 -0.04 1.79 1.89 1xyjA4 LYS 194 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 1xyjA4 LYS 194 HG3 -0.01 0.00 -0.08 -0.04 1.46 1.33 1xyjA4 LYS 194 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.51 1xyjA4 LYS 194 HD3 -0.02 0.03 0.06 -0.04 1.68 1.71 1xyjA4 LYS 194 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1xyjA4 LYS 194 HE3 -0.02 -0.04 -0.11 -0.04 2.99 2.78 1xyjA4 GLY 195 H 0.00 0.28 -0.56 -0.55 8.43 7.61 1xyjA4 GLY 195 HA2 0.02 -0.02 0.34 -0.51 4.01 3.83 1xyjA4 GLY 195 HA3 0.02 0.01 0.43 -0.51 4.01 3.96 1xyjA4 GLU 196 H 0.03 0.47 0.27 -0.55 8.60 8.83 1xyjA4 GLU 196 HA 0.09 0.12 0.44 -0.75 4.29 4.19 1xyjA4 GLU 196 HB2 0.12 0.24 -0.40 -0.04 2.09 2.00 1xyjA4 GLU 196 HB3 0.16 -0.14 -0.39 -0.04 1.99 1.58 1xyjA4 GLU 196 HG2 0.35 0.02 -0.12 -0.04 2.34 2.55 1xyjA4 GLU 196 HG3 0.35 -0.18 -0.18 -0.04 2.34 2.30 1xyjA4 ASN 197 H 0.16 0.24 -0.03 -0.55 8.53 8.36 1xyjA4 ASN 197 HA 0.13 0.11 0.65 -0.75 4.76 4.90 1xyjA4 ASN 197 HB2 0.07 0.08 -0.13 -0.04 2.88 2.86 1xyjA4 ASN 197 HB3 0.09 -0.04 0.10 -0.04 2.79 2.89 1xyjA4 ASN 197 HD21 0.04 0.07 0.00 -0.04 7.03 7.10 1xyjA4 ASN 197 HD22 0.04 -0.02 -0.03 -0.04 7.74 7.69 1xyjA4 PHE 198 H 0.34 0.22 -0.04 -0.55 8.34 8.30 1xyjA4 PHE 198 HA 0.09 0.07 0.61 -0.75 4.62 4.63 1xyjA4 PHE 198 HB2 0.05 0.00 0.15 -0.04 3.15 3.31 1xyjA4 PHE 198 HB3 0.08 -0.01 -0.00 -0.04 3.06 3.08 1xyjA4 PHE 198 HD2 0.07 -0.07 -0.15 -0.04 7.28 7.09 1xyjA4 PHE 198 HE2 0.10 0.06 -0.10 -0.04 7.38 7.40 1xyjA4 PHE 198 HZ 0.15 0.12 -0.10 -0.04 7.32 7.45 1xyjA4 THR 199 H 0.12 0.33 0.19 -0.55 8.28 8.37 1xyjA4 THR 199 HA 0.08 0.16 0.42 -0.75 4.39 4.31 1xyjA4 THR 199 HB 0.05 -0.12 0.07 -0.04 4.32 4.28 1xyjA4 THR 199 HG23 0.03 0.01 0.11 -0.04 1.22 1.34 1xyjA4 GLU 200 H 0.04 0.23 0.15 -0.55 8.60 8.48 1xyjA4 GLU 200 HA 0.05 0.12 0.28 -0.75 4.29 3.97 1xyjA4 GLU 200 HB2 0.02 0.02 0.17 -0.04 2.09 2.27 1xyjA4 GLU 200 HB3 0.01 0.03 -0.03 -0.04 1.99 1.97 1xyjA4 GLU 200 HG2 0.02 0.05 0.03 -0.04 2.34 2.39 1xyjA4 GLU 200 HG3 0.03 -0.01 0.06 -0.04 2.34 2.38 1xyjA4 THR 201 H 0.02 0.10 -0.22 -0.55 8.28 7.64 1xyjA4 THR 201 HA -0.00 0.11 0.56 -0.75 4.39 4.30 1xyjA4 THR 201 HB -0.03 0.02 0.04 -0.04 4.32 4.31 1xyjA4 THR 201 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.13 1xyjA4 ASP 202 H 0.07 0.13 -0.20 -0.55 8.40 7.85 1xyjA4 ASP 202 HA 0.23 0.09 0.37 -0.75 4.63 4.56 1xyjA4 ASP 202 HB2 0.08 -0.09 0.12 -0.04 2.71 2.77 1xyjA4 ASP 202 HB3 0.04 0.02 -0.04 -0.04 2.70 2.67 1xyjA4 MET 203 H 0.10 0.56 -0.27 -0.55 8.47 8.31 1xyjA4 MET 203 HA 0.16 0.06 0.45 -0.75 4.52 4.43 1xyjA4 MET 203 HB2 0.08 0.02 -0.01 -0.04 2.15 2.20 1xyjA4 MET 203 HB3 0.08 -0.02 -0.07 -0.04 2.03 1.97 1xyjA4 MET 203 HG2 0.22 -0.06 -0.04 -0.04 2.63 2.72 1xyjA4 MET 203 HG3 0.14 0.24 -0.10 -0.04 2.56 2.79 1xyjA4 MET 203 HE3 0.06 -0.01 -0.01 -0.04 2.10 2.10 1xyjA4 LYS 204 H 0.03 0.60 -0.08 -0.55 8.42 8.42 1xyjA4 LYS 204 HA 0.02 -0.01 0.47 -0.75 4.32 4.04 1xyjA4 LYS 204 HB2 -0.00 0.10 0.26 -0.04 1.87 2.19 1xyjA4 LYS 204 HB3 -0.01 -0.02 0.00 -0.04 1.79 1.72 1xyjA4 LYS 204 HG2 0.01 -0.03 0.05 -0.04 1.46 1.44 1xyjA4 LYS 204 HG3 0.02 0.01 0.07 -0.04 1.46 1.52 1xyjA4 LYS 204 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1xyjA4 LYS 204 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1xyjA4 LYS 204 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1xyjA4 LYS 204 HE3 0.01 0.15 -0.08 -0.04 2.99 3.03 1xyjA4 ILE 205 H -0.12 0.72 -0.11 -0.55 8.25 8.20 1xyjA4 ILE 205 HA -0.11 -0.02 0.26 -0.75 4.18 3.55 1xyjA4 ILE 205 HB -1.25 0.08 0.08 -0.04 1.89 0.75 1xyjA4 ILE 205 HG12 -0.05 -0.04 0.04 -0.04 1.49 1.41 1xyjA4 ILE 205 HG13 -0.14 0.02 0.10 -0.04 1.21 1.14 1xyjA4 ILE 205 HG23 -0.54 -0.01 0.02 -0.04 0.93 0.35 1xyjA4 ILE 205 HD13 -0.16 -0.03 -0.02 -0.04 0.88 0.63 1xyjA4 MET 206 H -0.03 0.44 -0.32 -0.55 8.47 8.00 1xyjA4 MET 206 HA 0.17 0.03 0.56 -0.75 4.52 4.52 1xyjA4 MET 206 HB2 0.12 0.08 0.23 -0.04 2.15 2.54 1xyjA4 MET 206 HB3 0.13 -0.05 0.03 -0.04 2.03 2.09 1xyjA4 MET 206 HG2 0.25 -0.03 0.07 -0.04 2.63 2.88 1xyjA4 MET 206 HG3 0.25 0.04 0.04 -0.04 2.56 2.84 1xyjA4 MET 206 HE3 0.28 -0.05 0.07 -0.04 2.10 2.36 1xyjA4 GLU 207 H 0.05 0.73 0.03 -0.55 8.60 8.86 1xyjA4 GLU 207 HA 0.05 -0.03 0.25 -0.75 4.29 3.81 1xyjA4 GLU 207 HB2 0.05 0.11 0.14 -0.04 2.09 2.35 1xyjA4 GLU 207 HB3 0.07 -0.08 0.03 -0.04 1.99 1.97 1xyjA4 GLU 207 HG2 0.08 -0.08 -0.05 -0.04 2.34 2.24 1xyjA4 GLU 207 HG3 0.07 0.12 0.06 -0.04 2.34 2.55 1xyjA4 ARG 208 H -0.01 0.72 -0.21 -0.55 8.46 8.41 1xyjA4 ARG 208 HA -0.04 -0.04 0.47 -0.75 4.34 3.98 1xyjA4 ARG 208 HB2 -0.04 0.07 0.03 -0.04 1.90 1.93 1xyjA4 ARG 208 HB3 -0.03 0.16 0.17 -0.04 1.80 2.07 1xyjA4 ARG 208 HG2 -0.10 -0.04 -0.00 -0.04 1.67 1.49 1xyjA4 ARG 208 HG3 -0.10 -0.04 -0.03 -0.04 1.67 1.46 1xyjA4 ARG 208 HD2 -0.38 -0.07 -0.09 -0.04 3.22 2.64 1xyjA4 ARG 208 HD3 -0.10 0.08 -0.50 -0.04 3.22 2.65 1xyjA4 VAL 209 H -0.01 0.71 0.09 -0.55 8.24 8.48 1xyjA4 VAL 209 HA -0.03 0.01 0.41 -0.75 4.13 3.77 1xyjA4 VAL 209 HB -0.09 -0.04 0.03 -0.04 2.12 1.99 1xyjA4 VAL 209 HG13 0.08 -0.02 0.00 -0.04 0.97 0.98 1xyjA4 VAL 209 HG23 -0.24 0.06 0.10 -0.04 0.95 0.83 1xyjA4 VAL 210 H 0.06 0.73 -0.07 -0.55 8.24 8.41 1xyjA4 VAL 210 HA 0.07 0.02 0.44 -0.75 4.13 3.92 1xyjA4 VAL 210 HB 0.06 0.06 0.04 -0.04 2.12 2.24 1xyjA4 VAL 210 HG13 0.05 -0.00 -0.02 -0.04 0.97 0.96 1xyjA4 VAL 210 HG23 0.16 0.01 -0.03 -0.04 0.95 1.05 1xyjA4 GLU 211 H 0.01 0.58 -0.27 -0.55 8.60 8.37 1xyjA4 GLU 211 HA -0.02 -0.02 0.57 -0.75 4.29 4.07 1xyjA4 GLU 211 HB2 -0.03 0.06 0.20 -0.04 2.09 2.28 1xyjA4 GLU 211 HB3 -0.03 0.20 0.28 -0.04 1.99 2.40 1xyjA4 GLU 211 HG2 -0.01 -0.07 -0.11 -0.04 2.34 2.10 1xyjA4 GLU 211 HG3 -0.04 -0.02 0.05 -0.04 2.34 2.29 1xyjA4 GLN 212 H -0.02 0.54 -0.01 -0.55 8.47 8.43 1xyjA4 GLN 212 HA -0.01 -0.04 0.13 -0.75 4.36 3.68 1xyjA4 GLN 212 HB2 -0.04 0.06 0.16 -0.04 2.15 2.28 1xyjA4 GLN 212 HB3 -0.02 0.04 -0.04 -0.04 2.02 1.95 1xyjA4 GLN 212 HG2 -0.05 -0.01 0.04 -0.04 2.40 2.33 1xyjA4 GLN 212 HG3 -0.08 -0.06 -0.01 -0.04 2.39 2.21 1xyjA4 GLN 212 HE21 -0.01 0.04 0.17 -0.04 6.97 7.13 1xyjA4 GLN 212 HE22 -0.01 -0.00 0.03 -0.04 7.69 7.68 1xyjA4 MET 213 H 0.01 0.44 -0.38 -0.55 8.47 8.00 1xyjA4 MET 213 HA 0.00 0.11 0.78 -0.75 4.52 4.66 1xyjA4 MET 213 HB2 0.00 -0.05 -0.19 -0.04 2.15 1.87 1xyjA4 MET 213 HB3 0.02 -0.02 -0.10 -0.04 2.03 1.89 1xyjA4 MET 213 HG2 0.04 0.13 0.12 -0.04 2.63 2.88 1xyjA4 MET 213 HG3 0.02 0.01 -0.16 -0.04 2.56 2.39 1xyjA4 MET 213 HE3 0.16 0.00 -0.22 -0.04 2.10 2.00 1xyjA4 CYS 214 H 0.01 0.64 0.03 -0.55 8.50 8.63 1xyjA4 CYS 214 HA -0.04 0.06 0.50 -0.75 4.58 4.34 1xyjA4 CYS 214 HB2 0.00 0.05 0.13 -0.04 2.97 3.12 1xyjA4 CYS 214 HB3 -0.00 0.00 0.17 -0.04 2.97 3.10 1xyjA4 VAL 215 H 0.03 0.73 -0.10 -0.55 8.24 8.35 1xyjA4 VAL 215 HA 0.18 0.09 0.17 -0.75 4.13 3.82 1xyjA4 VAL 215 HB 0.04 0.12 0.04 -0.04 2.12 2.28 1xyjA4 VAL 215 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.80 1xyjA4 VAL 215 HG23 0.12 -0.01 -0.04 -0.04 0.95 0.99 1xyjA4 THR 216 H 0.03 0.27 -0.28 -0.55 8.28 7.76 1xyjA4 THR 216 HA 0.04 0.04 0.52 -0.75 4.39 4.24 1xyjA4 THR 216 HB 0.01 0.10 0.15 -0.04 4.32 4.54 1xyjA4 THR 216 HG23 -0.00 0.05 0.08 -0.04 1.22 1.31 1xyjA4 GLN 217 H -0.01 0.37 -0.31 -0.55 8.47 7.97 1xyjA4 GLN 217 HA -0.03 -0.04 0.48 -0.75 4.36 4.02 1xyjA4 GLN 217 HB2 -0.18 -0.05 0.05 -0.04 2.15 1.93 1xyjA4 GLN 217 HB3 -0.09 0.01 0.03 -0.04 2.02 1.93 1xyjA4 GLN 217 HG2 -0.19 -0.05 -0.01 -0.04 2.40 2.11 1xyjA4 GLN 217 HG3 -0.11 0.18 0.08 -0.04 2.39 2.50 1xyjA4 GLN 217 HE21 -0.08 0.55 -0.01 -0.04 6.97 7.39 1xyjA4 GLN 217 HE22 -0.85 -0.10 -0.19 -0.04 7.69 6.50 1xyjA4 TYR 218 H 0.15 0.22 -0.52 -0.55 8.29 7.59 1xyjA4 TYR 218 HA 0.18 0.03 0.56 -0.75 4.56 4.56 1xyjA4 TYR 218 HB2 0.18 0.05 0.08 -0.04 3.06 3.32 1xyjA4 TYR 218 HB3 0.12 0.07 0.14 -0.04 2.98 3.27 1xyjA4 TYR 218 HD2 0.28 -0.00 0.02 -0.04 7.15 7.40 1xyjA4 TYR 218 HE2 0.14 -0.04 0.00 -0.04 6.85 6.91 1xyjA4 GLN 219 H 0.04 0.36 -0.32 -0.55 8.47 8.00 1xyjA4 GLN 219 HA -0.09 0.11 0.83 -0.75 4.36 4.46 1xyjA4 GLN 219 HB2 0.04 0.11 0.24 -0.04 2.15 2.49 1xyjA4 GLN 219 HB3 0.03 -0.04 0.03 -0.04 2.02 1.99 1xyjA4 GLN 219 HG2 0.04 -0.00 -0.03 -0.04 2.40 2.37 1xyjA4 GLN 219 HG3 0.12 0.11 -0.04 -0.04 2.39 2.54 1xyjA4 GLN 219 HE21 0.05 0.04 -0.02 -0.04 6.97 7.00 1xyjA4 GLN 219 HE22 0.05 -0.03 -0.03 -0.04 7.69 7.64 1xyjA4 LYS 220 H 0.01 0.76 0.25 -0.55 8.42 8.89 1xyjA4 LYS 220 HA 0.02 0.02 0.21 -0.75 4.32 3.81 1xyjA4 LYS 220 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 1xyjA4 LYS 220 HB3 0.01 0.02 0.11 -0.04 1.79 1.89 1xyjA4 LYS 220 HG2 -0.00 0.01 -0.27 -0.04 1.46 1.16 1xyjA4 LYS 220 HG3 -0.01 -0.03 -0.09 -0.04 1.46 1.29 1xyjA4 LYS 220 HD2 -0.01 -0.01 -0.10 -0.04 1.69 1.53 1xyjA4 LYS 220 HD3 0.00 -0.02 -0.11 -0.04 1.68 1.51 1xyjA4 LYS 220 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1xyjA4 LYS 220 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.91 1xyjA4 GLU 221 H -0.01 0.27 -0.40 -0.55 8.60 7.91 1xyjA4 GLU 221 HA 0.02 0.09 0.76 -0.75 4.29 4.40 1xyjA4 GLU 221 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 1xyjA4 GLU 221 HB3 0.05 0.21 0.13 -0.04 1.99 2.34 1xyjA4 GLU 221 HG2 0.04 -0.07 0.04 -0.04 2.34 2.30 1xyjA4 GLU 221 HG3 0.07 -0.01 0.01 -0.04 2.34 2.37 1xyjA4 SER 222 H -0.06 0.20 -0.25 -0.55 8.46 7.81 1xyjA4 SER 222 HA -0.14 -0.03 0.36 -0.75 4.49 3.93 1xyjA4 SER 222 HB2 -0.15 0.16 0.21 -0.04 3.95 4.13 1xyjA4 SER 222 HB3 -0.00 -0.05 0.00 -0.04 3.93 3.84 1xyjA4 GLU 223 H 0.04 0.67 -0.20 -0.55 8.60 8.56 1xyjA4 GLU 223 HA 0.24 0.03 0.37 -0.75 4.29 4.18 1xyjA4 GLU 223 HB2 0.05 0.07 0.04 -0.04 2.09 2.20 1xyjA4 GLU 223 HB3 0.06 -0.01 -0.02 -0.04 1.99 1.98 1xyjA4 GLU 223 HG2 0.09 -0.02 -0.00 -0.04 2.34 2.37 1xyjA4 GLU 223 HG3 0.09 0.09 -0.01 -0.04 2.34 2.47 1xyjA4 ALA 224 H 0.04 0.28 -0.31 -0.55 8.40 7.87 1xyjA4 ALA 224 HA 0.04 0.01 0.42 -0.75 4.34 4.05 1xyjA4 ALA 224 HB3 0.03 0.03 0.15 -0.04 1.41 1.58 1xyjA4 TYR 225 H 0.07 0.51 -0.21 -0.55 8.29 8.11 1xyjA4 TYR 225 HA -0.06 -0.02 0.41 -0.75 4.56 4.13 1xyjA4 TYR 225 HB2 -0.12 -0.06 0.03 -0.04 3.06 2.87 1xyjA4 TYR 225 HB3 -0.32 0.09 0.17 -0.04 2.98 2.88 1xyjA4 TYR 225 HD2 -0.31 -0.01 0.00 -0.04 7.15 6.79 1xyjA4 TYR 225 HE2 -0.08 -0.06 0.00 -0.04 6.85 6.67 1xyjA4 TYR 226 H -0.19 0.70 0.00 -0.55 8.29 8.25 1xyjA4 TYR 226 HA -0.36 -0.01 0.26 -0.75 4.56 3.69 1xyjA4 TYR 226 HB2 -0.07 0.07 0.15 -0.04 3.06 3.17 1xyjA4 TYR 226 HB3 -0.11 -0.05 0.00 -0.04 2.98 2.78 1xyjA4 TYR 226 HD2 -0.18 -0.01 -0.15 -0.04 7.15 6.77 1xyjA4 TYR 226 HE2 -0.08 -0.03 -0.03 -0.04 6.85 6.68 1xyjA4 GLN 227 H 0.06 0.45 -0.27 -0.55 8.47 8.17 1xyjA4 GLN 227 HA 0.02 0.05 0.71 -0.75 4.36 4.38 1xyjA4 GLN 227 HB2 0.03 -0.04 0.12 -0.04 2.15 2.23 1xyjA4 GLN 227 HB3 0.02 -0.05 0.00 -0.04 2.02 1.95 1xyjA4 GLN 227 HG2 0.05 0.17 -0.03 -0.04 2.40 2.55 1xyjA4 GLN 227 HG3 0.03 -0.08 -0.02 -0.04 2.39 2.27 1xyjA4 GLN 227 HE21 0.09 0.06 -0.18 -0.04 6.97 6.90 1xyjA4 GLN 227 HE22 0.01 -0.00 -0.17 -0.04 7.69 7.49 1xyjA4 ARG 228 H 0.04 0.40 -0.02 -0.55 8.46 8.33 1xyjA4 ARG 228 HA 0.02 0.14 0.86 -0.75 4.34 4.61 1xyjA4 ARG 228 HB2 0.03 -0.14 0.10 -0.04 1.90 1.84 1xyjA4 ARG 228 HB3 0.03 0.05 -0.01 -0.04 1.80 1.83 1xyjA4 ARG 228 HG2 0.02 0.24 -0.52 -0.04 1.67 1.37 1xyjA4 ARG 228 HG3 0.02 -0.08 -0.17 -0.04 1.67 1.40 1xyjA4 ARG 228 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 1xyjA4 ARG 228 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.10 1xyjA4 ARG 229 H 0.06 0.18 0.17 -0.55 8.46 8.31 1xyjA4 ARG 229 HA 0.07 -0.13 0.27 -0.75 4.34 3.79 1xyjA4 ARG 229 HB2 0.24 0.11 0.03 -0.04 1.90 2.24 1xyjA4 ARG 229 HB3 0.11 0.18 0.28 -0.04 1.80 2.33 1xyjA4 ARG 229 HG2 0.03 -0.02 -0.03 -0.04 1.67 1.61 1xyjA4 ARG 229 HG3 0.05 -0.09 0.04 -0.04 1.67 1.62 1xyjA4 ARG 229 HD2 -0.21 -0.05 -0.00 -0.04 3.22 2.92 1xyjA4 ARG 229 HD3 0.22 0.09 0.00 -0.04 3.22 3.50 1xyjA4 ALA 230 H 0.03 0.08 0.07 -0.55 8.40 8.04 1xyjA4 ALA 230 HA 0.02 -0.03 0.32 -0.75 4.34 3.90 1xyjA4 ALA 230 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 1xyjA4 SER 231 H 0.02 -0.01 -0.29 -0.55 8.46 7.64 1xyjA4 SER 231 HA 0.02 0.18 0.10 -0.75 4.49 4.03 1xyjA4 SER 231 HB2 0.02 -0.01 0.01 -0.04 3.95 3.93 1xyjA4 SER 231 HB3 0.02 0.04 0.02 -0.04 3.93 3.96