============================================================================= 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 7.428 -9.233 -2.350 -99.200 -91.000 HIS 20 0.900 -7.303 17.157 -4.001 -99.200 -91.000 PHE 21 1.000 -9.253 9.041 -0.688 -99.200 -91.000 TYR 25 0.840 -20.614 7.208 -3.988 -99.200 -91.000 TYR 29 0.840 -18.270 2.758 -0.796 -99.200 -91.000 TYR 30 0.840 -12.180 2.392 0.744 -99.200 -91.000 TYR 35 0.840 -12.987 2.303 11.153 -99.200 -91.000 TYR 37 0.840 -6.868 0.573 3.301 -99.200 -91.000 TYR 42 0.840 3.307 -8.131 4.080 -99.200 -91.000 TYR 43 0.840 9.820 -1.899 1.934 -99.200 -91.000 TYR 49 0.840 18.870 0.673 -13.534 -99.200 -91.000 PHE 55 1.000 8.310 -0.449 -5.404 -99.200 -91.000 HIS 57 0.900 -0.409 -4.932 -11.473 -99.200 -91.000 HIS 67 0.900 -6.186 -5.993 4.924 -99.200 -91.000 PHE 78 1.000 -12.429 -5.203 -0.716 -99.200 -91.000 TYR 98 0.840 10.775 2.298 -4.308 -99.200 -91.000 TYR 105 0.840 19.324 2.351 3.246 -99.200 -91.000 TYR 106 0.840 18.897 8.516 -3.143 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyjA12 VAL 121 HA 0.04 -0.04 0.11 -0.75 4.13 3.48 1xyjA12 VAL 121 HB 0.05 -0.01 0.10 -0.04 2.12 2.22 1xyjA12 VAL 121 HG13 0.03 -0.00 0.02 -0.04 0.97 0.97 1xyjA12 VAL 121 HG23 0.06 0.00 -0.05 -0.04 0.95 0.92 1xyjA12 VAL 122 H 0.04 0.30 -0.04 -0.55 8.24 7.99 1xyjA12 VAL 122 HA 0.06 0.05 0.78 -0.75 4.13 4.26 1xyjA12 VAL 122 HB 0.09 0.13 -0.40 -0.04 2.12 1.90 1xyjA12 VAL 122 HG13 0.04 0.02 -0.05 -0.04 0.97 0.93 1xyjA12 VAL 122 HG23 0.04 -0.03 -0.10 -0.04 0.95 0.82 1xyjA12 GLY 123 H 0.01 0.17 0.06 -0.55 8.43 8.12 1xyjA12 GLY 123 HA2 0.00 0.12 0.58 -0.51 4.01 4.21 1xyjA12 GLY 123 HA3 -0.00 0.03 0.30 -0.51 4.01 3.83 1xyjA12 GLY 124 H -0.02 0.05 -0.17 -0.55 8.43 7.75 1xyjA12 GLY 124 HA2 -0.02 0.06 0.24 -0.51 4.01 3.78 1xyjA12 GLY 124 HA3 -0.02 0.12 0.45 -0.51 4.01 4.05 1xyjA12 LEU 125 H -0.03 0.24 -0.10 -0.55 8.37 7.95 1xyjA12 LEU 125 HA -0.01 0.23 0.67 -0.75 4.35 4.49 1xyjA12 LEU 125 HB2 0.01 0.04 0.07 -0.04 1.64 1.72 1xyjA12 LEU 125 HB3 0.14 0.03 0.22 -0.04 1.64 1.98 1xyjA12 LEU 125 HG -0.11 -0.19 -0.40 -0.04 1.64 0.90 1xyjA12 LEU 125 HD13 -0.60 0.04 -0.03 -0.04 0.93 0.29 1xyjA12 LEU 125 HD23 -0.17 0.05 0.06 -0.04 0.89 0.79 1xyjA12 GLY 126 H -0.06 0.13 -0.15 -0.55 8.43 7.80 1xyjA12 GLY 126 HA2 -0.08 0.06 0.35 -0.51 4.01 3.83 1xyjA12 GLY 126 HA3 -0.18 0.11 0.54 -0.51 4.01 3.98 1xyjA12 GLY 127 H -0.21 0.49 -0.00 -0.55 8.43 8.16 1xyjA12 GLY 127 HA2 -0.01 0.05 0.16 -0.51 4.01 3.70 1xyjA12 GLY 127 HA3 -0.05 0.04 0.40 -0.51 4.01 3.89 1xyjA12 TYR 128 H 0.03 0.16 0.09 -0.55 8.29 8.02 1xyjA12 TYR 128 HA 0.02 0.10 0.93 -0.75 4.56 4.84 1xyjA12 TYR 128 HB2 -0.07 -0.10 0.17 -0.04 3.06 3.01 1xyjA12 TYR 128 HB3 0.10 0.11 0.04 -0.04 2.98 3.19 1xyjA12 TYR 128 HD2 -0.04 0.02 -0.08 -0.04 7.15 7.01 1xyjA12 TYR 128 HE2 -0.01 -0.06 -0.01 -0.04 6.85 6.72 1xyjA12 MET 129 H 0.21 0.56 0.43 -0.55 8.47 9.13 1xyjA12 MET 129 HA 0.17 0.15 0.80 -0.75 4.52 4.88 1xyjA12 MET 129 HB2 0.04 0.02 0.11 -0.04 2.15 2.28 1xyjA12 MET 129 HB3 0.01 0.03 0.09 -0.04 2.03 2.12 1xyjA12 MET 129 HG2 -0.17 0.00 0.06 -0.04 2.63 2.48 1xyjA12 MET 129 HG3 -0.41 -0.03 -0.24 -0.04 2.56 1.84 1xyjA12 MET 129 HE3 -0.05 0.02 -0.00 -0.04 2.10 2.02 1xyjA12 LEU 130 H 0.15 0.26 0.22 -0.55 8.37 8.45 1xyjA12 LEU 130 HA 0.23 0.19 0.77 -0.75 4.35 4.79 1xyjA12 LEU 130 HB2 -0.32 0.01 0.04 -0.04 1.64 1.32 1xyjA12 LEU 130 HB3 -0.35 -0.00 -0.16 -0.04 1.64 1.09 1xyjA12 LEU 130 HG -0.01 0.06 -0.08 -0.04 1.64 1.57 1xyjA12 LEU 130 HD13 -0.21 -0.02 -0.10 -0.04 0.93 0.56 1xyjA12 LEU 130 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 1xyjA12 GLY 131 H -0.02 0.43 0.27 -0.55 8.43 8.57 1xyjA12 GLY 131 HA2 0.09 0.10 0.52 -0.51 4.01 4.21 1xyjA12 GLY 131 HA3 -0.03 -0.05 0.37 -0.51 4.01 3.79 1xyjA12 SER 132 H 0.02 0.12 0.12 -0.55 8.46 8.18 1xyjA12 SER 132 HA 0.01 0.22 0.60 -0.75 4.49 4.57 1xyjA12 SER 132 HB2 0.03 -0.03 0.07 -0.04 3.95 3.98 1xyjA12 SER 132 HB3 0.02 0.05 0.03 -0.04 3.93 3.99 1xyjA12 ALA 133 H -0.01 -0.07 -0.07 -0.55 8.40 7.71 1xyjA12 ALA 133 HA -0.01 0.15 0.22 -0.75 4.34 3.95 1xyjA12 ALA 133 HB3 0.00 0.01 0.19 -0.04 1.41 1.58 1xyjA12 MET 134 H -0.03 0.48 0.32 -0.55 8.47 8.69 1xyjA12 MET 134 HA -0.02 0.07 0.32 -0.75 4.52 4.13 1xyjA12 MET 134 HB2 -0.03 0.03 0.10 -0.04 2.15 2.21 1xyjA12 MET 134 HB3 -0.02 0.10 0.17 -0.04 2.03 2.24 1xyjA12 MET 134 HG2 -0.05 -0.02 0.01 -0.04 2.63 2.54 1xyjA12 MET 134 HG3 -0.05 -0.17 0.11 -0.04 2.56 2.41 1xyjA12 MET 134 HE3 -0.05 0.03 0.01 -0.04 2.10 2.04 1xyjA12 SER 135 H -0.03 0.24 0.10 -0.55 8.46 8.22 1xyjA12 SER 135 HA -0.07 0.07 0.41 -0.75 4.49 4.15 1xyjA12 SER 135 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.97 1xyjA12 SER 135 HB3 -0.01 0.17 -0.28 -0.04 3.93 3.77 1xyjA12 ARG 136 H -0.10 0.17 0.09 -0.55 8.46 8.06 1xyjA12 ARG 136 HA -0.12 -0.00 0.33 -0.75 4.34 3.79 1xyjA12 ARG 136 HB2 -0.00 0.02 -0.15 -0.04 1.90 1.73 1xyjA12 ARG 136 HB3 -0.02 0.10 0.01 -0.04 1.80 1.85 1xyjA12 ARG 136 HG2 -0.01 -0.00 0.00 -0.04 1.67 1.62 1xyjA12 ARG 136 HG3 -0.03 -0.08 0.01 -0.04 1.67 1.53 1xyjA12 ARG 136 HD2 0.08 0.19 -0.06 -0.04 3.22 3.39 1xyjA12 ARG 136 HD3 0.06 0.01 -0.06 -0.04 3.22 3.18 1xyjA12 PRO 137 HA -0.08 0.17 0.02 -0.51 4.44 4.04 1xyjA12 PRO 137 HB2 -0.09 0.06 -0.23 -0.04 2.28 1.98 1xyjA12 PRO 137 HB3 -0.09 0.01 -0.13 -0.04 2.02 1.77 1xyjA12 PRO 137 HG2 -0.16 -0.04 -0.09 -0.04 2.03 1.70 1xyjA12 PRO 137 HG3 -0.14 0.08 -0.08 -0.04 2.03 1.84 1xyjA12 PRO 137 HD2 -0.22 0.05 0.08 -0.04 3.68 3.54 1xyjA12 PRO 137 HD3 -0.18 0.06 0.01 -0.04 3.65 3.50 1xyjA12 LEU 138 H -0.20 -0.01 -0.43 -0.55 8.37 7.18 1xyjA12 LEU 138 HA -0.37 -0.11 0.29 -0.75 4.35 3.40 1xyjA12 LEU 138 HB2 -0.12 0.15 -0.18 -0.04 1.64 1.46 1xyjA12 LEU 138 HB3 -0.11 0.06 0.04 -0.04 1.64 1.60 1xyjA12 LEU 138 HG -0.08 -0.01 -0.03 -0.04 1.64 1.48 1xyjA12 LEU 138 HD13 -0.15 0.01 -0.12 -0.04 0.93 0.63 1xyjA12 LEU 138 HD23 -0.15 -0.02 -0.02 -0.04 0.89 0.66 1xyjA12 ILE 139 H -0.65 -0.00 0.03 -0.55 8.25 7.08 1xyjA12 ILE 139 HA -0.07 0.21 0.44 -0.75 4.18 4.00 1xyjA12 ILE 139 HB 0.00 -0.07 0.01 -0.04 1.89 1.79 1xyjA12 ILE 139 HG12 0.02 0.09 0.02 -0.04 1.49 1.58 1xyjA12 ILE 139 HG13 -0.10 0.07 -0.12 -0.04 1.21 1.02 1xyjA12 ILE 139 HG23 0.12 -0.01 0.09 -0.04 0.93 1.09 1xyjA12 ILE 139 HD13 -0.19 -0.01 -0.02 -0.04 0.88 0.62 1xyjA12 HIS 140 H 0.14 0.11 0.12 -0.55 8.41 8.23 1xyjA12 HIS 140 HA 0.02 0.15 0.41 -0.75 4.63 4.46 1xyjA12 HIS 140 HB2 0.03 0.08 0.15 -0.04 3.26 3.49 1xyjA12 HIS 140 HB3 0.08 -0.12 0.15 -0.04 3.20 3.27 1xyjA12 HIS 140 HD2 0.06 -0.14 -0.04 -0.04 6.97 6.81 1xyjA12 HIS 140 HE1 0.02 0.04 -0.00 -0.04 7.75 7.77 1xyjA12 PHE 141 H 0.39 0.01 -0.17 -0.55 8.34 8.02 1xyjA12 PHE 141 HA 0.01 -0.10 0.30 -0.75 4.62 4.08 1xyjA12 PHE 141 HB2 -0.02 0.31 -0.31 -0.04 3.15 3.08 1xyjA12 PHE 141 HB3 -0.02 0.00 0.23 -0.04 3.06 3.23 1xyjA12 PHE 141 HD2 0.02 -0.02 0.01 -0.04 7.28 7.24 1xyjA12 PHE 141 HE2 0.02 0.04 -0.02 -0.04 7.38 7.38 1xyjA12 PHE 141 HZ -0.06 0.04 -0.03 -0.04 7.32 7.23 1xyjA12 GLY 142 H 0.00 -0.01 -0.28 -0.55 8.43 7.60 1xyjA12 GLY 142 HA2 -0.16 0.23 0.58 -0.51 4.01 4.15 1xyjA12 GLY 142 HA3 -0.38 -0.00 0.22 -0.51 4.01 3.33 1xyjA12 ASN 143 H 0.02 0.14 -0.39 -0.55 8.53 7.76 1xyjA12 ASN 143 HA 0.03 0.19 0.63 -0.75 4.76 4.85 1xyjA12 ASN 143 HB2 0.01 -0.07 0.01 -0.04 2.88 2.80 1xyjA12 ASN 143 HB3 0.03 0.08 0.06 -0.04 2.79 2.92 1xyjA12 ASN 143 HD21 -0.03 0.06 -0.03 -0.04 7.03 6.98 1xyjA12 ASN 143 HD22 -0.12 0.02 -0.05 -0.04 7.74 7.56 1xyjA12 ASP 144 H 0.04 0.10 0.05 -0.55 8.40 8.05 1xyjA12 ASP 144 HA 0.03 0.27 0.48 -0.75 4.63 4.66 1xyjA12 ASP 144 HB2 0.05 -0.04 0.11 -0.04 2.71 2.79 1xyjA12 ASP 144 HB3 0.04 0.06 0.01 -0.04 2.70 2.77 1xyjA12 TYR 145 H 0.14 0.09 0.11 -0.55 8.29 8.08 1xyjA12 TYR 145 HA 0.01 0.13 0.20 -0.75 4.56 4.14 1xyjA12 TYR 145 HB2 -0.03 0.07 0.12 -0.04 3.06 3.18 1xyjA12 TYR 145 HB3 -0.05 -0.09 0.16 -0.04 2.98 2.96 1xyjA12 TYR 145 HD2 -0.06 -0.03 -0.02 -0.04 7.15 6.99 1xyjA12 TYR 145 HE2 -0.15 0.01 -0.04 -0.04 6.85 6.62 1xyjA12 GLU 146 H 0.05 0.05 -0.09 -0.55 8.60 8.07 1xyjA12 GLU 146 HA -0.27 0.10 0.34 -0.75 4.29 3.70 1xyjA12 GLU 146 HB2 -0.12 -0.09 0.03 -0.04 2.09 1.86 1xyjA12 GLU 146 HB3 -0.22 0.08 -0.05 -0.04 1.99 1.76 1xyjA12 GLU 146 HG2 -0.07 0.10 0.03 -0.04 2.34 2.36 1xyjA12 GLU 146 HG3 0.11 -0.05 0.03 -0.04 2.34 2.39 1xyjA12 ASP 147 H -0.17 0.03 -0.30 -0.55 8.40 7.42 1xyjA12 ASP 147 HA -0.24 0.00 0.44 -0.75 4.63 4.08 1xyjA12 ASP 147 HB2 -0.01 -0.05 0.16 -0.04 2.71 2.78 1xyjA12 ASP 147 HB3 0.00 0.10 0.19 -0.04 2.70 2.95 1xyjA12 ARG 148 H 0.01 0.68 0.01 -0.55 8.46 8.61 1xyjA12 ARG 148 HA 0.06 -0.02 0.33 -0.75 4.34 3.96 1xyjA12 ARG 148 HB2 0.01 0.11 0.10 -0.04 1.90 2.09 1xyjA12 ARG 148 HB3 0.02 -0.01 0.00 -0.04 1.80 1.78 1xyjA12 ARG 148 HG2 0.03 0.01 0.02 -0.04 1.67 1.69 1xyjA12 ARG 148 HG3 0.05 -0.02 0.02 -0.04 1.67 1.68 1xyjA12 ARG 148 HD2 0.04 0.03 0.04 -0.04 3.22 3.29 1xyjA12 ARG 148 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 1xyjA12 TYR 149 H -0.01 0.47 -0.22 -0.55 8.29 7.98 1xyjA12 TYR 149 HA -0.14 0.02 0.44 -0.75 4.56 4.12 1xyjA12 TYR 149 HB2 -0.50 -0.03 0.10 -0.04 3.06 2.59 1xyjA12 TYR 149 HB3 -0.33 0.09 0.17 -0.04 2.98 2.88 1xyjA12 TYR 149 HD2 -0.03 0.05 -0.07 -0.04 7.15 7.06 1xyjA12 TYR 149 HE2 0.03 -0.04 -0.04 -0.04 6.85 6.77 1xyjA12 TYR 150 H 0.19 0.44 -0.28 -0.55 8.29 8.09 1xyjA12 TYR 150 HA -0.13 0.12 0.86 -0.75 4.56 4.66 1xyjA12 TYR 150 HB2 0.06 0.13 0.14 -0.04 3.06 3.36 1xyjA12 TYR 150 HB3 0.21 -0.02 0.01 -0.04 2.98 3.14 1xyjA12 TYR 150 HD2 0.21 0.01 -0.13 -0.04 7.15 7.20 1xyjA12 TYR 150 HE2 0.14 -0.03 -0.04 -0.04 6.85 6.88 1xyjA12 ARG 151 H 0.17 0.80 0.29 -0.55 8.46 9.16 1xyjA12 ARG 151 HA 0.10 -0.00 0.19 -0.75 4.34 3.88 1xyjA12 ARG 151 HB2 0.14 0.04 -0.05 -0.04 1.90 1.99 1xyjA12 ARG 151 HB3 0.06 0.02 -0.03 -0.04 1.80 1.81 1xyjA12 ARG 151 HG2 0.07 -0.00 0.04 -0.04 1.67 1.74 1xyjA12 ARG 151 HG3 0.20 -0.03 0.01 -0.04 1.67 1.81 1xyjA12 ARG 151 HD2 0.05 0.00 -0.03 -0.04 3.22 3.20 1xyjA12 ARG 151 HD3 0.04 0.03 -0.02 -0.04 3.22 3.23 1xyjA12 GLU 152 H -0.03 0.43 -0.17 -0.55 8.60 8.28 1xyjA12 GLU 152 HA 0.02 0.07 0.40 -0.75 4.29 4.03 1xyjA12 GLU 152 HB2 -0.07 0.04 -0.01 -0.04 2.09 2.02 1xyjA12 GLU 152 HB3 0.01 -0.02 0.10 -0.04 1.99 2.04 1xyjA12 GLU 152 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 1xyjA12 GLU 152 HG3 -0.01 0.21 0.08 -0.04 2.34 2.57 1xyjA12 ASN 153 H -0.25 0.43 -0.31 -0.55 8.53 7.86 1xyjA12 ASN 153 HA -0.62 0.15 0.74 -0.75 4.76 4.28 1xyjA12 ASN 153 HB2 -0.53 0.08 0.04 -0.04 2.88 2.43 1xyjA12 ASN 153 HB3 -0.43 -0.04 0.11 -0.04 2.79 2.39 1xyjA12 ASN 153 HD21 -0.54 0.09 0.08 -0.04 7.03 6.61 1xyjA12 ASN 153 HD22 -0.34 -0.05 0.01 -0.04 7.74 7.32 1xyjA12 MET 154 H -0.30 0.37 -0.03 -0.55 8.47 7.97 1xyjA12 MET 154 HA -0.17 -0.00 0.05 -0.75 4.52 3.64 1xyjA12 MET 154 HB2 0.00 0.12 0.02 -0.04 2.15 2.26 1xyjA12 MET 154 HB3 0.07 -0.01 -0.02 -0.04 2.03 2.03 1xyjA12 MET 154 HG2 0.44 -0.02 -0.01 -0.04 2.63 2.99 1xyjA12 MET 154 HG3 0.27 0.00 -0.27 -0.04 2.56 2.52 1xyjA12 MET 154 HE3 0.05 -0.00 0.00 -0.04 2.10 2.11 1xyjA12 TYR 155 H -1.04 0.30 -0.51 -0.55 8.29 6.49 1xyjA12 TYR 155 HA 0.05 0.05 0.52 -0.75 4.56 4.42 1xyjA12 TYR 155 HB2 0.01 0.01 0.00 -0.04 3.06 3.04 1xyjA12 TYR 155 HB3 0.01 -0.01 0.07 -0.04 2.98 3.00 1xyjA12 TYR 155 HD2 -0.02 -0.02 -0.04 -0.04 7.15 7.03 1xyjA12 TYR 155 HE2 -0.04 0.08 0.08 -0.04 6.85 6.93 1xyjA12 ARG 156 H -0.26 0.31 -0.05 -0.55 8.46 7.90 1xyjA12 ARG 156 HA 0.10 0.06 0.16 -0.75 4.34 3.90 1xyjA12 ARG 156 HB2 -0.03 -0.02 0.14 -0.04 1.90 1.95 1xyjA12 ARG 156 HB3 0.02 -0.01 0.11 -0.04 1.80 1.88 1xyjA12 ARG 156 HG2 -0.24 -0.05 0.00 -0.04 1.67 1.35 1xyjA12 ARG 156 HG3 -0.39 0.20 -0.01 -0.04 1.67 1.44 1xyjA12 ARG 156 HD2 -0.51 -0.01 -0.26 -0.04 3.22 2.40 1xyjA12 ARG 156 HD3 -0.40 0.02 -0.27 -0.04 3.22 2.53 1xyjA12 TYR 157 H 0.12 0.35 -0.60 -0.55 8.29 7.61 1xyjA12 TYR 157 HA -0.22 0.05 0.58 -0.75 4.56 4.22 1xyjA12 TYR 157 HB2 -0.02 0.07 0.08 -0.04 3.06 3.14 1xyjA12 TYR 157 HB3 -0.04 0.11 0.13 -0.04 2.98 3.13 1xyjA12 TYR 157 HD2 -0.07 0.17 0.04 -0.04 7.15 7.25 1xyjA12 TYR 157 HE2 0.16 -0.05 -0.04 -0.04 6.85 6.88 1xyjA12 PRO 158 HA 0.17 0.12 0.74 -0.51 4.44 4.97 1xyjA12 PRO 158 HB2 0.07 -0.04 0.10 -0.04 2.28 2.37 1xyjA12 PRO 158 HB3 0.26 0.06 0.16 -0.04 2.02 2.46 1xyjA12 PRO 158 HG2 0.09 0.12 0.15 -0.04 2.03 2.36 1xyjA12 PRO 158 HG3 0.23 0.07 0.12 -0.04 2.03 2.41 1xyjA12 PRO 158 HD2 0.28 -0.01 0.25 -0.04 3.68 4.16 1xyjA12 PRO 158 HD3 -0.21 0.14 0.20 -0.04 3.65 3.73 1xyjA12 ASN 159 H 0.05 0.15 0.11 -0.55 8.53 8.30 1xyjA12 ASN 159 HA 0.03 0.09 0.34 -0.75 4.76 4.46 1xyjA12 ASN 159 HB2 0.01 0.01 -0.03 -0.04 2.88 2.83 1xyjA12 ASN 159 HB3 0.01 -0.05 0.03 -0.04 2.79 2.75 1xyjA12 ASN 159 HD21 0.03 -0.01 0.03 -0.04 7.03 7.04 1xyjA12 ASN 159 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 1xyjA12 GLN 160 H -0.01 0.13 -0.38 -0.55 8.47 7.66 1xyjA12 GLN 160 HA -0.06 0.14 0.70 -0.75 4.36 4.39 1xyjA12 GLN 160 HB2 -0.10 0.02 -0.16 -0.04 2.15 1.87 1xyjA12 GLN 160 HB3 -0.11 -0.05 -0.01 -0.04 2.02 1.80 1xyjA12 GLN 160 HG2 -0.04 -0.21 -0.72 -0.04 2.40 1.39 1xyjA12 GLN 160 HG3 -0.03 0.07 -0.59 -0.04 2.39 1.81 1xyjA12 GLN 160 HE21 -0.02 0.54 0.07 -0.04 6.97 7.52 1xyjA12 GLN 160 HE22 -0.01 -0.02 -0.08 -0.04 7.69 7.53 1xyjA12 VAL 161 H -0.12 0.10 0.22 -0.55 8.24 7.88 1xyjA12 VAL 161 HA -0.08 0.19 0.83 -0.75 4.13 4.31 1xyjA12 VAL 161 HB -0.12 0.06 -0.10 -0.04 2.12 1.91 1xyjA12 VAL 161 HG13 -0.08 0.04 -0.12 -0.04 0.97 0.77 1xyjA12 VAL 161 HG23 -0.16 0.01 -0.06 -0.04 0.95 0.70 1xyjA12 TYR 162 H 0.04 0.19 0.18 -0.55 8.29 8.16 1xyjA12 TYR 162 HA 0.09 0.29 0.70 -0.75 4.56 4.89 1xyjA12 TYR 162 HB2 -0.06 -0.07 0.11 -0.04 3.06 3.00 1xyjA12 TYR 162 HB3 -0.14 0.01 -0.06 -0.04 2.98 2.75 1xyjA12 TYR 162 HD2 0.05 0.14 -0.11 -0.04 7.15 7.18 1xyjA12 TYR 162 HE2 0.05 0.06 -0.08 -0.04 6.85 6.84 1xyjA12 TYR 163 H 0.40 0.79 0.33 -0.55 8.29 9.27 1xyjA12 TYR 163 HA -0.24 0.13 0.74 -0.75 4.56 4.44 1xyjA12 TYR 163 HB2 0.07 0.02 0.09 -0.04 3.06 3.19 1xyjA12 TYR 163 HB3 -0.04 -0.01 -0.32 -0.04 2.98 2.57 1xyjA12 TYR 163 HD2 0.15 0.08 -0.19 -0.04 7.15 7.15 1xyjA12 TYR 163 HE2 0.10 -0.01 -0.26 -0.04 6.85 6.64 1xyjA12 ARG 164 H 0.25 0.28 0.21 -0.55 8.46 8.65 1xyjA12 ARG 164 HA 0.04 0.14 0.69 -0.75 4.34 4.46 1xyjA12 ARG 164 HB2 0.35 -0.04 0.13 -0.04 1.90 2.29 1xyjA12 ARG 164 HB3 0.15 0.08 -0.02 -0.04 1.80 1.97 1xyjA12 ARG 164 HG2 0.03 0.05 0.15 -0.04 1.67 1.87 1xyjA12 ARG 164 HG3 0.10 -0.00 0.10 -0.04 1.67 1.83 1xyjA12 ARG 164 HD2 0.05 0.01 0.00 -0.04 3.22 3.24 1xyjA12 ARG 164 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.16 1xyjA12 PRO 165 HA -0.40 0.01 0.13 -0.51 4.44 3.66 1xyjA12 PRO 165 HB2 -0.06 0.04 -0.28 -0.04 2.28 1.94 1xyjA12 PRO 165 HB3 -0.09 0.06 0.00 -0.04 2.02 1.94 1xyjA12 PRO 165 HG2 -0.04 0.04 0.03 -0.04 2.03 2.01 1xyjA12 PRO 165 HG3 -0.11 0.05 0.05 -0.04 2.03 1.98 1xyjA12 PRO 165 HD2 -0.02 0.09 0.12 -0.04 3.68 3.83 1xyjA12 PRO 165 HD3 -0.09 0.15 0.21 -0.04 3.65 3.88 1xyjA12 VAL 166 H 0.08 0.11 0.09 -0.55 8.24 7.96 1xyjA12 VAL 166 HA 0.08 0.04 0.69 -0.75 4.13 4.19 1xyjA12 VAL 166 HB -0.12 -0.01 0.13 -0.04 2.12 2.07 1xyjA12 VAL 166 HG13 -0.36 -0.00 -0.08 -0.04 0.97 0.49 1xyjA12 VAL 166 HG23 0.09 -0.00 0.06 -0.04 0.95 1.06 1xyjA12 ASP 167 H -0.05 0.26 0.19 -0.55 8.40 8.26 1xyjA12 ASP 167 HA -0.11 0.11 0.47 -0.75 4.63 4.35 1xyjA12 ASP 167 HB2 -0.02 0.06 -0.21 -0.04 2.71 2.50 1xyjA12 ASP 167 HB3 0.01 0.08 -0.01 -0.04 2.70 2.73 1xyjA12 GLN 168 H -0.03 0.11 0.09 -0.55 8.47 8.09 1xyjA12 GLN 168 HA -0.09 0.06 0.50 -0.75 4.36 4.07 1xyjA12 GLN 168 HB2 -0.02 0.01 0.12 -0.04 2.15 2.22 1xyjA12 GLN 168 HB3 0.04 0.04 -0.06 -0.04 2.02 1.99 1xyjA12 GLN 168 HG2 -0.08 -0.07 0.09 -0.04 2.40 2.30 1xyjA12 GLN 168 HG3 -0.10 0.04 0.03 -0.04 2.39 2.32 1xyjA12 GLN 168 HE21 -0.06 0.03 0.00 -0.04 6.97 6.90 1xyjA12 GLN 168 HE22 -0.02 0.01 0.01 -0.04 7.69 7.64 1xyjA12 TYR 169 H -0.05 0.09 0.18 -0.55 8.29 7.95 1xyjA12 TYR 169 HA -0.02 0.01 0.37 -0.75 4.56 4.17 1xyjA12 TYR 169 HB2 -0.01 -0.04 -0.24 -0.04 3.06 2.72 1xyjA12 TYR 169 HB3 -0.00 0.04 0.25 -0.04 2.98 3.23 1xyjA12 TYR 169 HD2 -0.00 0.05 -0.01 -0.04 7.15 7.15 1xyjA12 TYR 169 HE2 0.00 -0.01 0.01 -0.04 6.85 6.81 1xyjA12 SER 170 H -0.03 -0.01 0.03 -0.55 8.46 7.91 1xyjA12 SER 170 HA 0.03 0.09 0.36 -0.75 4.49 4.21 1xyjA12 SER 170 HB2 -0.09 -0.06 0.05 -0.04 3.95 3.82 1xyjA12 SER 170 HB3 -0.15 0.06 0.10 -0.04 3.93 3.90 1xyjA12 ASN 171 H 0.04 0.21 0.22 -0.55 8.53 8.45 1xyjA12 ASN 171 HA 0.09 0.18 0.79 -0.75 4.76 5.07 1xyjA12 ASN 171 HB2 0.11 0.13 0.03 -0.04 2.88 3.11 1xyjA12 ASN 171 HB3 0.15 -0.44 0.04 -0.04 2.79 2.50 1xyjA12 ASN 171 HD21 0.05 0.04 -0.02 -0.04 7.03 7.05 1xyjA12 ASN 171 HD22 0.09 0.07 -0.05 -0.04 7.74 7.80 1xyjA12 GLN 172 H 0.10 0.01 0.18 -0.55 8.47 8.22 1xyjA12 GLN 172 HA 0.22 0.18 0.39 -0.75 4.36 4.40 1xyjA12 GLN 172 HB2 0.08 -0.01 0.12 -0.04 2.15 2.30 1xyjA12 GLN 172 HB3 0.09 0.02 0.04 -0.04 2.02 2.13 1xyjA12 GLN 172 HG2 0.18 0.10 0.19 -0.04 2.40 2.83 1xyjA12 GLN 172 HG3 0.11 0.04 -0.15 -0.04 2.39 2.35 1xyjA12 GLN 172 HE21 0.12 -0.02 0.00 -0.04 6.97 7.03 1xyjA12 GLN 172 HE22 0.07 0.01 -0.02 -0.04 7.69 7.71 1xyjA12 ASN 173 H 0.07 0.21 0.20 -0.55 8.53 8.46 1xyjA12 ASN 173 HA 0.01 0.13 0.26 -0.75 4.76 4.41 1xyjA12 ASN 173 HB2 0.03 0.01 0.16 -0.04 2.88 3.04 1xyjA12 ASN 173 HB3 0.02 0.07 0.02 -0.04 2.79 2.86 1xyjA12 ASN 173 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1xyjA12 ASN 173 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 1xyjA12 ASN 174 H 0.09 -0.14 -0.42 -0.55 8.53 7.52 1xyjA12 ASN 174 HA 0.05 0.22 0.82 -0.75 4.76 5.10 1xyjA12 ASN 174 HB2 0.11 -0.03 0.03 -0.04 2.88 2.95 1xyjA12 ASN 174 HB3 0.08 0.09 -0.01 -0.04 2.79 2.91 1xyjA12 ASN 174 HD21 0.06 -0.09 0.02 -0.04 7.03 6.97 1xyjA12 ASN 174 HD22 0.04 0.08 -0.03 -0.04 7.74 7.78 1xyjA12 PHE 175 H 0.22 -0.12 -0.19 -0.55 8.34 7.70 1xyjA12 PHE 175 HA -0.00 0.12 0.25 -0.75 4.62 4.23 1xyjA12 PHE 175 HB2 0.01 -0.05 -0.07 -0.04 3.15 3.01 1xyjA12 PHE 175 HB3 -0.03 0.03 -0.14 -0.04 3.06 2.88 1xyjA12 PHE 175 HD2 -0.14 -0.01 -0.07 -0.04 7.28 7.02 1xyjA12 PHE 175 HE2 -0.42 0.09 -0.05 -0.04 7.38 6.96 1xyjA12 PHE 175 HZ -0.52 0.07 -0.05 -0.04 7.32 6.77 1xyjA12 VAL 176 H 0.07 0.61 -0.18 -0.55 8.24 8.20 1xyjA12 VAL 176 HA -0.13 0.02 0.43 -0.75 4.13 3.69 1xyjA12 VAL 176 HB 0.00 0.09 0.09 -0.04 2.12 2.26 1xyjA12 VAL 176 HG13 -0.12 0.00 -0.04 -0.04 0.97 0.78 1xyjA12 VAL 176 HG23 -0.04 -0.00 0.01 -0.04 0.95 0.87 1xyjA12 HIS 177 H 0.01 0.23 -0.18 -0.55 8.41 7.93 1xyjA12 HIS 177 HA -0.06 -0.01 0.65 -0.75 4.63 4.46 1xyjA12 HIS 177 HB2 -0.01 0.08 0.12 -0.04 3.26 3.41 1xyjA12 HIS 177 HB3 -0.01 0.05 0.04 -0.04 3.20 3.23 1xyjA12 HIS 177 HD2 -0.04 -0.07 -0.09 -0.04 6.97 6.73 1xyjA12 HIS 177 HE1 -0.00 0.02 0.00 -0.04 7.75 7.72 1xyjA12 ASP 178 H 0.03 0.45 -0.17 -0.55 8.40 8.15 1xyjA12 ASP 178 HA 0.05 0.08 0.39 -0.75 4.63 4.40 1xyjA12 ASP 178 HB2 0.10 0.03 -0.04 -0.04 2.71 2.75 1xyjA12 ASP 178 HB3 0.09 -0.04 -0.04 -0.04 2.70 2.67 1xyjA12 CYS 179 H -0.24 0.13 -0.55 -0.55 8.50 7.29 1xyjA12 CYS 179 HA -0.41 0.17 0.82 -0.75 4.58 4.40 1xyjA12 CYS 179 HB2 -0.92 -0.02 -0.20 -0.04 2.97 1.78 1xyjA12 CYS 179 HB3 -1.48 0.05 0.05 -0.04 2.97 1.54 1xyjA12 VAL 180 H -0.30 0.38 0.30 -0.55 8.24 8.08 1xyjA12 VAL 180 HA -0.16 0.11 0.47 -0.75 4.13 3.79 1xyjA12 VAL 180 HB -0.09 0.06 0.30 -0.04 2.12 2.34 1xyjA12 VAL 180 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.75 1xyjA12 VAL 180 HG23 -0.12 0.03 -0.02 -0.04 0.95 0.80 1xyjA12 ASN 181 H -0.04 0.60 0.16 -0.55 8.53 8.71 1xyjA12 ASN 181 HA -0.02 -0.06 0.33 -0.75 4.76 4.27 1xyjA12 ASN 181 HB2 0.13 -0.04 0.16 -0.04 2.88 3.09 1xyjA12 ASN 181 HB3 -0.06 0.28 0.06 -0.04 2.79 3.02 1xyjA12 ASN 181 HD21 -0.14 0.16 -0.10 -0.04 7.03 6.90 1xyjA12 ASN 181 HD22 -0.17 -0.04 -0.03 -0.04 7.74 7.46 1xyjA12 ILE 182 H -0.13 0.12 -0.69 -0.55 8.25 7.00 1xyjA12 ILE 182 HA -0.10 -0.01 0.35 -0.75 4.18 3.66 1xyjA12 ILE 182 HB -0.28 0.01 -0.12 -0.04 1.89 1.46 1xyjA12 ILE 182 HG12 -0.08 0.00 -0.06 -0.04 1.49 1.31 1xyjA12 ILE 182 HG13 -0.46 0.04 -0.02 -0.04 1.21 0.73 1xyjA12 ILE 182 HG23 -0.40 0.06 -0.08 -0.04 0.93 0.47 1xyjA12 ILE 182 HD13 -0.07 -0.02 0.04 -0.04 0.88 0.78 1xyjA12 THR 183 H -0.07 0.50 -0.08 -0.55 8.28 8.08 1xyjA12 THR 183 HA 0.16 0.07 0.45 -0.75 4.39 4.32 1xyjA12 THR 183 HB -0.01 0.06 0.23 -0.04 4.32 4.56 1xyjA12 THR 183 HG23 0.06 -0.01 0.07 -0.04 1.22 1.30 1xyjA12 VAL 184 H -0.01 0.36 -0.09 -0.55 8.24 7.95 1xyjA12 VAL 184 HA 0.04 0.08 0.46 -0.75 4.13 3.95 1xyjA12 VAL 184 HB 0.02 -0.01 -0.03 -0.04 2.12 2.06 1xyjA12 VAL 184 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 1xyjA12 VAL 184 HG23 -0.04 -0.03 -0.11 -0.04 0.95 0.73 1xyjA12 ARG 185 H -0.04 0.60 0.05 -0.55 8.46 8.53 1xyjA12 ARG 185 HA -0.07 -0.12 0.45 -0.75 4.34 3.85 1xyjA12 ARG 185 HB2 -0.06 -0.07 0.12 -0.04 1.90 1.85 1xyjA12 ARG 185 HB3 -0.07 0.03 0.16 -0.04 1.80 1.88 1xyjA12 ARG 185 HG2 -0.06 0.18 0.18 -0.04 1.67 1.93 1xyjA12 ARG 185 HG3 -0.05 -0.02 -0.06 -0.04 1.67 1.50 1xyjA12 ARG 185 HD2 -0.08 -0.07 -0.03 -0.04 3.22 2.99 1xyjA12 ARG 185 HD3 -0.08 -0.01 -0.18 -0.04 3.22 2.92 1xyjA12 GLN 186 H -0.02 0.56 -0.27 -0.55 8.47 8.20 1xyjA12 GLN 186 HA -0.02 -0.04 0.45 -0.75 4.36 3.99 1xyjA12 GLN 186 HB2 -0.08 0.00 0.16 -0.04 2.15 2.19 1xyjA12 GLN 186 HB3 0.01 0.11 0.21 -0.04 2.02 2.31 1xyjA12 GLN 186 HG2 -0.19 -0.00 0.07 -0.04 2.40 2.24 1xyjA12 GLN 186 HG3 -0.02 0.00 0.13 -0.04 2.39 2.46 1xyjA12 GLN 186 HE21 -0.07 -0.01 0.01 -0.04 6.97 6.85 1xyjA12 GLN 186 HE22 -0.06 0.01 0.00 -0.04 7.69 7.60 1xyjA12 HIS 187 H 0.03 0.08 -0.62 -0.55 8.41 7.35 1xyjA12 HIS 187 HA -0.00 0.04 0.26 -0.75 4.63 4.17 1xyjA12 HIS 187 HB2 0.04 0.23 -0.01 -0.04 3.26 3.49 1xyjA12 HIS 187 HB3 -0.02 -0.05 0.09 -0.04 3.20 3.17 1xyjA12 HIS 187 HD2 0.08 0.03 0.10 -0.04 6.97 7.13 1xyjA12 HIS 187 HE1 -0.01 0.05 0.04 -0.04 7.75 7.79 1xyjA12 THR 188 H -0.05 0.42 0.28 -0.55 8.28 8.39 1xyjA12 THR 188 HA -0.32 0.16 0.66 -0.75 4.39 4.14 1xyjA12 THR 188 HB -0.39 0.11 0.02 -0.04 4.32 4.02 1xyjA12 THR 188 HG23 -0.18 -0.01 -0.03 -0.04 1.22 0.96 1xyjA12 VAL 189 H -0.08 0.56 0.36 -0.55 8.24 8.53 1xyjA12 VAL 189 HA -0.04 0.02 0.47 -0.75 4.13 3.83 1xyjA12 VAL 189 HB -0.05 0.03 0.24 -0.04 2.12 2.30 1xyjA12 VAL 189 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.85 1xyjA12 VAL 189 HG23 -0.03 0.00 0.05 -0.04 0.95 0.93 1xyjA12 THR 190 H -0.04 0.16 -0.29 -0.55 8.28 7.57 1xyjA12 THR 190 HA -0.02 0.08 0.17 -0.75 4.39 3.87 1xyjA12 THR 190 HB -0.04 -0.03 -0.04 -0.04 4.32 4.18 1xyjA12 THR 190 HG23 -0.07 -0.01 -0.27 -0.04 1.22 0.83 1xyjA12 THR 191 H -0.00 0.15 -0.58 -0.55 8.28 7.29 1xyjA12 THR 191 HA 0.05 0.15 0.60 -0.75 4.39 4.44 1xyjA12 THR 191 HB 0.16 -0.03 0.15 -0.04 4.32 4.57 1xyjA12 THR 191 HG23 0.20 -0.01 -0.05 -0.04 1.22 1.32 1xyjA12 THR 192 H 0.03 0.65 0.02 -0.55 8.28 8.44 1xyjA12 THR 192 HA 0.12 -0.02 0.17 -0.75 4.39 3.90 1xyjA12 THR 192 HB 0.02 0.06 0.16 -0.04 4.32 4.52 1xyjA12 THR 192 HG23 0.07 0.02 -0.03 -0.04 1.22 1.24 1xyjA12 THR 193 H 0.02 0.55 -0.16 -0.55 8.28 8.14 1xyjA12 THR 193 HA 0.02 0.04 0.58 -0.75 4.39 4.27 1xyjA12 THR 193 HB 0.00 -0.01 0.10 -0.04 4.32 4.37 1xyjA12 THR 193 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 1xyjA12 LYS 194 H 0.03 0.37 -0.85 -0.55 8.42 7.42 1xyjA12 LYS 194 HA 0.02 0.10 0.71 -0.75 4.32 4.39 1xyjA12 LYS 194 HB2 0.03 0.08 0.16 -0.04 1.87 2.10 1xyjA12 LYS 194 HB3 0.02 -0.06 0.20 -0.04 1.79 1.91 1xyjA12 LYS 194 HG2 0.01 -0.01 -0.19 -0.04 1.46 1.23 1xyjA12 LYS 194 HG3 0.01 -0.02 0.03 -0.04 1.46 1.43 1xyjA12 LYS 194 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 1xyjA12 LYS 194 HD3 0.01 0.04 0.08 -0.04 1.68 1.77 1xyjA12 LYS 194 HE2 0.00 0.01 -0.04 -0.04 2.99 2.93 1xyjA12 LYS 194 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 1xyjA12 GLY 195 H 0.03 0.24 -0.33 -0.55 8.43 7.82 1xyjA12 GLY 195 HA2 0.03 -0.01 0.34 -0.51 4.01 3.86 1xyjA12 GLY 195 HA3 0.02 0.02 0.32 -0.51 4.01 3.86 1xyjA12 GLU 196 H 0.06 0.37 0.27 -0.55 8.60 8.76 1xyjA12 GLU 196 HA 0.04 0.16 0.63 -0.75 4.29 4.36 1xyjA12 GLU 196 HB2 0.12 0.25 -0.46 -0.04 2.09 1.96 1xyjA12 GLU 196 HB3 0.25 -0.14 -0.22 -0.04 1.99 1.84 1xyjA12 GLU 196 HG2 0.16 -0.02 -0.09 -0.04 2.34 2.35 1xyjA12 GLU 196 HG3 -0.05 -0.20 0.01 -0.04 2.34 2.06 1xyjA12 ASN 197 H 0.03 0.18 -0.04 -0.55 8.53 8.15 1xyjA12 ASN 197 HA 0.15 0.04 0.11 -0.75 4.76 4.31 1xyjA12 ASN 197 HB2 0.06 0.18 0.18 -0.04 2.88 3.25 1xyjA12 ASN 197 HB3 0.04 -0.04 0.11 -0.04 2.79 2.87 1xyjA12 ASN 197 HD21 0.06 -0.09 -0.27 -0.04 7.03 6.69 1xyjA12 ASN 197 HD22 0.06 -0.03 -0.29 -0.04 7.74 7.45 1xyjA12 PHE 198 H 0.39 0.20 -0.00 -0.55 8.34 8.38 1xyjA12 PHE 198 HA 0.07 0.05 0.54 -0.75 4.62 4.53 1xyjA12 PHE 198 HB2 0.04 0.01 0.16 -0.04 3.15 3.33 1xyjA12 PHE 198 HB3 0.07 -0.03 0.04 -0.04 3.06 3.10 1xyjA12 PHE 198 HD2 0.07 -0.08 -0.07 -0.04 7.28 7.16 1xyjA12 PHE 198 HE2 0.04 0.05 -0.05 -0.04 7.38 7.38 1xyjA12 PHE 198 HZ -0.02 0.11 -0.04 -0.04 7.32 7.34 1xyjA12 THR 199 H 0.07 0.24 0.29 -0.55 8.28 8.32 1xyjA12 THR 199 HA 0.07 0.17 0.43 -0.75 4.39 4.30 1xyjA12 THR 199 HB 0.05 -0.20 -0.02 -0.04 4.32 4.11 1xyjA12 THR 199 HG23 0.02 0.00 0.10 -0.04 1.22 1.30 1xyjA12 GLU 200 H 0.04 0.22 0.16 -0.55 8.60 8.48 1xyjA12 GLU 200 HA 0.05 0.13 0.31 -0.75 4.29 4.03 1xyjA12 GLU 200 HB2 0.03 0.09 0.12 -0.04 2.09 2.29 1xyjA12 GLU 200 HB3 0.02 -0.01 0.16 -0.04 1.99 2.12 1xyjA12 GLU 200 HG2 0.01 0.01 -0.10 -0.04 2.34 2.22 1xyjA12 GLU 200 HG3 0.02 -0.05 -0.09 -0.04 2.34 2.18 1xyjA12 THR 201 H 0.02 0.11 -0.11 -0.55 8.28 7.75 1xyjA12 THR 201 HA -0.01 0.08 0.37 -0.75 4.39 4.08 1xyjA12 THR 201 HB -0.03 0.02 0.02 -0.04 4.32 4.28 1xyjA12 THR 201 HG23 -0.03 0.02 -0.02 -0.04 1.22 1.15 1xyjA12 ASP 202 H 0.09 0.18 -0.67 -0.55 8.40 7.45 1xyjA12 ASP 202 HA 0.22 0.14 0.55 -0.75 4.63 4.79 1xyjA12 ASP 202 HB2 0.21 -0.03 0.06 -0.04 2.71 2.91 1xyjA12 ASP 202 HB3 0.21 0.05 0.09 -0.04 2.70 3.01 1xyjA12 MET 203 H 0.15 0.69 -0.01 -0.55 8.47 8.76 1xyjA12 MET 203 HA 0.14 -0.01 0.26 -0.75 4.52 4.16 1xyjA12 MET 203 HB2 0.09 0.07 0.04 -0.04 2.15 2.31 1xyjA12 MET 203 HB3 0.06 -0.03 -0.05 -0.04 2.03 1.98 1xyjA12 MET 203 HG2 0.19 -0.08 -0.01 -0.04 2.63 2.69 1xyjA12 MET 203 HG3 0.13 0.19 -0.05 -0.04 2.56 2.78 1xyjA12 MET 203 HE3 -0.01 -0.03 0.02 -0.04 2.10 2.04 1xyjA12 LYS 204 H 0.03 0.55 -0.34 -0.55 8.42 8.10 1xyjA12 LYS 204 HA 0.00 0.02 0.50 -0.75 4.32 4.09 1xyjA12 LYS 204 HB2 -0.00 0.05 0.06 -0.04 1.87 1.94 1xyjA12 LYS 204 HB3 -0.03 0.09 0.06 -0.04 1.79 1.87 1xyjA12 LYS 204 HG2 -0.05 -0.01 -0.19 -0.04 1.46 1.17 1xyjA12 LYS 204 HG3 -0.02 -0.03 -0.03 -0.04 1.46 1.34 1xyjA12 LYS 204 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1xyjA12 LYS 204 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 1xyjA12 LYS 204 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 1xyjA12 LYS 204 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1xyjA12 ILE 205 H -0.10 0.35 -0.18 -0.55 8.25 7.78 1xyjA12 ILE 205 HA -0.13 -0.03 0.32 -0.75 4.18 3.59 1xyjA12 ILE 205 HB -0.68 0.14 0.13 -0.04 1.89 1.44 1xyjA12 ILE 205 HG12 -0.35 -0.12 -0.01 -0.04 1.49 0.97 1xyjA12 ILE 205 HG13 -0.18 0.20 0.16 -0.04 1.21 1.35 1xyjA12 ILE 205 HG23 -0.38 -0.01 -0.07 -0.04 0.93 0.42 1xyjA12 ILE 205 HD13 -0.17 -0.02 -0.05 -0.04 0.88 0.60 1xyjA12 MET 206 H -0.06 0.54 -0.21 -0.55 8.47 8.19 1xyjA12 MET 206 HA 0.15 0.05 0.28 -0.75 4.52 4.24 1xyjA12 MET 206 HB2 0.08 0.06 0.13 -0.04 2.15 2.37 1xyjA12 MET 206 HB3 0.09 -0.01 -0.03 -0.04 2.03 2.03 1xyjA12 MET 206 HG2 0.20 0.03 -0.06 -0.04 2.63 2.75 1xyjA12 MET 206 HG3 0.35 -0.07 -0.20 -0.04 2.56 2.59 1xyjA12 MET 206 HE3 -0.29 -0.01 -0.06 -0.04 2.10 1.70 1xyjA12 GLU 207 H 0.02 0.60 0.02 -0.55 8.60 8.70 1xyjA12 GLU 207 HA 0.01 0.01 0.50 -0.75 4.29 4.06 1xyjA12 GLU 207 HB2 0.02 0.17 0.18 -0.04 2.09 2.42 1xyjA12 GLU 207 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1xyjA12 GLU 207 HG2 0.03 -0.06 -0.00 -0.04 2.34 2.27 1xyjA12 GLU 207 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 1xyjA12 ARG 208 H 0.00 0.57 -0.25 -0.55 8.46 8.22 1xyjA12 ARG 208 HA 0.01 -0.02 0.34 -0.75 4.34 3.92 1xyjA12 ARG 208 HB2 0.01 0.07 0.10 -0.04 1.90 2.03 1xyjA12 ARG 208 HB3 0.03 0.11 0.11 -0.04 1.80 2.00 1xyjA12 ARG 208 HG2 0.05 -0.04 0.06 -0.04 1.67 1.71 1xyjA12 ARG 208 HG3 0.04 -0.04 -0.03 -0.04 1.67 1.60 1xyjA12 ARG 208 HD2 0.25 0.12 -0.24 -0.04 3.22 3.30 1xyjA12 ARG 208 HD3 0.16 -0.05 -0.09 -0.04 3.22 3.20 1xyjA12 VAL 209 H -0.00 0.51 -0.30 -0.55 8.24 7.89 1xyjA12 VAL 209 HA -0.05 0.06 0.85 -0.75 4.13 4.24 1xyjA12 VAL 209 HB 0.08 0.02 0.05 -0.04 2.12 2.23 1xyjA12 VAL 209 HG13 -0.18 0.05 0.01 -0.04 0.97 0.81 1xyjA12 VAL 209 HG23 -0.22 -0.02 0.01 -0.04 0.95 0.67 1xyjA12 VAL 210 H -0.06 0.64 0.13 -0.55 8.24 8.39 1xyjA12 VAL 210 HA -0.12 0.05 0.55 -0.75 4.13 3.86 1xyjA12 VAL 210 HB -0.02 0.00 0.15 -0.04 2.12 2.21 1xyjA12 VAL 210 HG13 -0.05 -0.03 0.09 -0.04 0.97 0.94 1xyjA12 VAL 210 HG23 -0.01 0.03 0.03 -0.04 0.95 0.95 1xyjA12 GLU 211 H -0.04 0.71 -0.13 -0.55 8.60 8.59 1xyjA12 GLU 211 HA -0.04 -0.02 0.47 -0.75 4.29 3.95 1xyjA12 GLU 211 HB2 -0.01 0.14 0.08 -0.04 2.09 2.26 1xyjA12 GLU 211 HB3 -0.00 -0.04 -0.07 -0.04 1.99 1.85 1xyjA12 GLU 211 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.23 1xyjA12 GLU 211 HG3 -0.02 0.08 0.02 -0.04 2.34 2.39 1xyjA12 GLN 212 H -0.04 0.30 -0.32 -0.55 8.47 7.87 1xyjA12 GLN 212 HA -0.02 0.00 0.24 -0.75 4.36 3.84 1xyjA12 GLN 212 HB2 -0.05 0.09 0.18 -0.04 2.15 2.34 1xyjA12 GLN 212 HB3 -0.06 0.03 -0.08 -0.04 2.02 1.87 1xyjA12 GLN 212 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.35 1xyjA12 GLN 212 HG3 -0.01 -0.06 0.02 -0.04 2.39 2.31 1xyjA12 GLN 212 HE21 -0.03 0.00 0.17 -0.04 6.97 7.08 1xyjA12 GLN 212 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 1xyjA12 MET 213 H -0.09 0.44 -0.24 -0.55 8.47 8.04 1xyjA12 MET 213 HA -0.07 0.09 0.73 -0.75 4.52 4.52 1xyjA12 MET 213 HB2 -0.10 0.01 -0.06 -0.04 2.15 1.97 1xyjA12 MET 213 HB3 -0.12 -0.03 0.01 -0.04 2.03 1.85 1xyjA12 MET 213 HG2 -0.12 0.10 0.20 -0.04 2.63 2.77 1xyjA12 MET 213 HG3 -0.10 0.03 -0.04 -0.04 2.56 2.40 1xyjA12 MET 213 HE3 -0.40 -0.03 -0.21 -0.04 2.10 1.43 1xyjA12 CYS 214 H -0.07 0.52 -0.14 -0.55 8.50 8.26 1xyjA12 CYS 214 HA -0.09 0.06 0.31 -0.75 4.58 4.10 1xyjA12 CYS 214 HB2 -0.12 0.03 0.07 -0.04 2.97 2.90 1xyjA12 CYS 214 HB3 -0.07 0.11 0.21 -0.04 2.97 3.18 1xyjA12 VAL 215 H 0.00 0.36 -0.33 -0.55 8.24 7.73 1xyjA12 VAL 215 HA 0.15 0.08 0.29 -0.75 4.13 3.90 1xyjA12 VAL 215 HB 0.05 0.11 0.03 -0.04 2.12 2.27 1xyjA12 VAL 215 HG13 0.02 0.04 -0.03 -0.04 0.97 0.95 1xyjA12 VAL 215 HG23 0.09 -0.02 -0.05 -0.04 0.95 0.93 1xyjA12 THR 216 H 0.01 0.29 -0.24 -0.55 8.28 7.79 1xyjA12 THR 216 HA 0.03 0.00 0.39 -0.75 4.39 4.05 1xyjA12 THR 216 HB -0.01 0.08 0.16 -0.04 4.32 4.51 1xyjA12 THR 216 HG23 -0.03 0.02 0.13 -0.04 1.22 1.30 1xyjA12 GLN 217 H -0.01 0.47 -0.21 -0.55 8.47 8.18 1xyjA12 GLN 217 HA 0.02 -0.07 0.28 -0.75 4.36 3.83 1xyjA12 GLN 217 HB2 -0.13 -0.03 0.11 -0.04 2.15 2.06 1xyjA12 GLN 217 HB3 -0.08 0.00 0.07 -0.04 2.02 1.98 1xyjA12 GLN 217 HG2 -0.21 -0.04 -0.05 -0.04 2.40 2.05 1xyjA12 GLN 217 HG3 -0.08 0.15 0.02 -0.04 2.39 2.44 1xyjA12 GLN 217 HE21 0.07 0.57 -0.09 -0.04 6.97 7.48 1xyjA12 GLN 217 HE22 0.05 -0.07 -0.17 -0.04 7.69 7.46 1xyjA12 TYR 218 H 0.16 0.47 -0.78 -0.55 8.29 7.59 1xyjA12 TYR 218 HA 0.03 0.09 0.78 -0.75 4.56 4.70 1xyjA12 TYR 218 HB2 0.15 0.17 -0.01 -0.04 3.06 3.33 1xyjA12 TYR 218 HB3 0.06 0.02 0.08 -0.04 2.98 3.10 1xyjA12 TYR 218 HD2 -0.01 0.02 0.04 -0.04 7.15 7.17 1xyjA12 TYR 218 HE2 -0.35 0.09 0.09 -0.04 6.85 6.65 1xyjA12 GLN 219 H 0.09 0.35 0.14 -0.55 8.47 8.50 1xyjA12 GLN 219 HA 0.00 0.15 0.82 -0.75 4.36 4.58 1xyjA12 GLN 219 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 1xyjA12 GLN 219 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 1xyjA12 GLN 219 HG2 0.05 0.18 0.13 -0.04 2.40 2.71 1xyjA12 GLN 219 HG3 0.02 -0.03 0.14 -0.04 2.39 2.48 1xyjA12 GLN 219 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 1xyjA12 GLN 219 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1xyjA12 LYS 220 H 0.04 0.72 0.38 -0.55 8.42 9.00 1xyjA12 LYS 220 HA 0.03 0.09 0.38 -0.75 4.32 4.06 1xyjA12 LYS 220 HB2 0.02 0.03 0.06 -0.04 1.87 1.95 1xyjA12 LYS 220 HB3 0.02 -0.00 0.15 -0.04 1.79 1.91 1xyjA12 LYS 220 HG2 0.01 -0.02 -0.08 -0.04 1.46 1.33 1xyjA12 LYS 220 HG3 0.03 -0.05 -0.10 -0.04 1.46 1.30 1xyjA12 LYS 220 HD2 0.04 0.02 -0.43 -0.04 1.69 1.27 1xyjA12 LYS 220 HD3 0.02 0.02 -0.09 -0.04 1.68 1.59 1xyjA12 LYS 220 HE2 0.00 0.00 -0.07 -0.04 2.99 2.88 1xyjA12 LYS 220 HE3 0.02 -0.04 -0.08 -0.04 2.99 2.85 1xyjA12 GLU 221 H 0.05 0.16 -0.08 -0.55 8.60 8.19 1xyjA12 GLU 221 HA 0.08 0.13 0.49 -0.75 4.29 4.24 1xyjA12 GLU 221 HB2 0.05 -0.07 0.11 -0.04 2.09 2.14 1xyjA12 GLU 221 HB3 0.09 0.21 -0.00 -0.04 1.99 2.24 1xyjA12 GLU 221 HG2 0.14 0.01 0.01 -0.04 2.34 2.46 1xyjA12 GLU 221 HG3 0.14 0.00 0.06 -0.04 2.34 2.49 1xyjA12 SER 222 H 0.04 -0.01 -0.63 -0.55 8.46 7.31 1xyjA12 SER 222 HA -0.07 0.10 0.50 -0.75 4.49 4.27 1xyjA12 SER 222 HB2 0.04 0.14 -0.10 -0.04 3.95 4.00 1xyjA12 SER 222 HB3 0.02 -0.03 -0.04 -0.04 3.93 3.84 1xyjA12 GLU 223 H 0.09 0.60 -0.10 -0.55 8.60 8.65 1xyjA12 GLU 223 HA 0.21 -0.02 0.29 -0.75 4.29 4.02 1xyjA12 GLU 223 HB2 0.04 0.07 0.19 -0.04 2.09 2.35 1xyjA12 GLU 223 HB3 0.03 -0.01 0.00 -0.04 1.99 1.98 1xyjA12 GLU 223 HG2 -0.10 -0.05 0.05 -0.04 2.34 2.19 1xyjA12 GLU 223 HG3 -0.02 0.10 0.08 -0.04 2.34 2.45 1xyjA12 ALA 224 H 0.10 0.42 -0.28 -0.55 8.40 8.10 1xyjA12 ALA 224 HA 0.07 0.06 0.36 -0.75 4.34 4.09 1xyjA12 ALA 224 HB3 0.08 0.00 0.05 -0.04 1.41 1.50 1xyjA12 TYR 225 H 0.22 0.21 -0.71 -0.55 8.29 7.47 1xyjA12 TYR 225 HA 0.02 0.02 0.67 -0.75 4.56 4.51 1xyjA12 TYR 225 HB2 0.02 0.08 -0.05 -0.04 3.06 3.07 1xyjA12 TYR 225 HB3 -0.02 0.06 0.09 -0.04 2.98 3.08 1xyjA12 TYR 225 HD2 -0.02 0.01 -0.11 -0.04 7.15 6.98 1xyjA12 TYR 225 HE2 -0.01 -0.04 -0.02 -0.04 6.85 6.74 1xyjA12 TYR 226 H 0.27 0.53 0.12 -0.55 8.29 8.66 1xyjA12 TYR 226 HA 0.07 -0.05 0.37 -0.75 4.56 4.19 1xyjA12 TYR 226 HB2 0.02 0.10 0.19 -0.04 3.06 3.33 1xyjA12 TYR 226 HB3 0.01 -0.04 -0.01 -0.04 2.98 2.90 1xyjA12 TYR 226 HD2 -0.02 0.00 -0.22 -0.04 7.15 6.86 1xyjA12 TYR 226 HE2 -0.08 -0.02 -0.03 -0.04 6.85 6.68 1xyjA12 GLN 227 H 0.17 0.34 -0.13 -0.55 8.47 8.32 1xyjA12 GLN 227 HA 0.07 0.12 0.70 -0.75 4.36 4.49 1xyjA12 GLN 227 HB2 0.05 0.07 -0.08 -0.04 2.15 2.15 1xyjA12 GLN 227 HB3 0.04 -0.07 0.06 -0.04 2.02 2.00 1xyjA12 GLN 227 HG2 0.08 -0.01 -0.09 -0.04 2.40 2.33 1xyjA12 GLN 227 HG3 0.02 -0.02 -0.04 -0.04 2.39 2.31 1xyjA12 GLN 227 HE21 0.14 -0.06 -0.17 -0.04 6.97 6.84 1xyjA12 GLN 227 HE22 0.16 0.03 -0.12 -0.04 7.69 7.72 1xyjA12 ARG 228 H 0.02 0.07 0.04 -0.55 8.46 8.04 1xyjA12 ARG 228 HA -0.01 -0.01 0.29 -0.75 4.34 3.86 1xyjA12 ARG 228 HB2 0.02 0.09 -0.09 -0.04 1.90 1.87 1xyjA12 ARG 228 HB3 0.00 0.02 0.05 -0.04 1.80 1.84 1xyjA12 ARG 228 HG2 0.01 -0.02 0.05 -0.04 1.67 1.67 1xyjA12 ARG 228 HG3 0.01 -0.02 -0.10 -0.04 1.67 1.52 1xyjA12 ARG 228 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.15 1xyjA12 ARG 228 HD3 0.01 0.03 -0.02 -0.04 3.22 3.19 1xyjA12 ARG 229 H -0.05 0.01 -0.15 -0.55 8.46 7.71 1xyjA12 ARG 229 HA -0.11 0.22 0.46 -0.75 4.34 4.16 1xyjA12 ARG 229 HB2 -0.15 -0.08 0.15 -0.04 1.90 1.77 1xyjA12 ARG 229 HB3 -0.24 -0.04 0.07 -0.04 1.80 1.54 1xyjA12 ARG 229 HG2 -0.71 -0.08 0.04 -0.04 1.67 0.88 1xyjA12 ARG 229 HG3 -0.65 0.03 0.11 -0.04 1.67 1.11 1xyjA12 ARG 229 HD2 -0.15 0.09 0.02 -0.04 3.22 3.15 1xyjA12 ARG 229 HD3 -0.09 -0.00 -0.13 -0.04 3.22 2.96 1xyjA12 ALA 230 H -0.02 0.60 0.39 -0.55 8.40 8.82 1xyjA12 ALA 230 HA -0.02 0.10 0.76 -0.75 4.34 4.42 1xyjA12 ALA 230 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 1xyjA12 SER 231 H -0.03 0.19 -0.14 -0.55 8.46 7.93 1xyjA12 SER 231 HA 0.04 0.17 0.40 -0.75 4.49 4.34 1xyjA12 SER 231 HB2 0.10 0.09 -0.15 -0.04 3.95 3.95 1xyjA12 SER 231 HB3 0.14 0.01 0.01 -0.04 3.93 4.05