============================================================================= 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 4.177 -7.501 -9.229 -99.200 -91.000 HIS 20 0.900 -12.644 13.161 -1.036 -99.200 -91.000 PHE 21 1.000 -14.654 6.233 0.680 -99.200 -91.000 TYR 25 0.840 -23.545 2.733 -0.069 -99.200 -91.000 TYR 29 0.840 -19.879 -1.516 4.583 -99.200 -91.000 TYR 30 0.840 -12.199 3.714 4.978 -99.200 -91.000 TYR 35 0.840 -12.402 -5.286 11.260 -99.200 -91.000 TYR 37 0.840 -11.412 -2.356 3.628 -99.200 -91.000 TYR 42 0.840 1.512 -7.708 -1.179 -99.200 -91.000 TYR 43 0.840 6.081 -1.113 -2.394 -99.200 -91.000 HIS 48 0.900 13.890 -2.374 -15.244 -99.200 -91.000 TYR 49 0.840 7.570 -1.830 -13.409 -99.200 -91.000 PHE 55 1.000 6.481 2.487 -7.962 -99.200 -91.000 HIS 57 0.900 -4.522 0.244 -13.906 -99.200 -91.000 HIS 67 0.900 -6.612 -8.422 2.240 -99.200 -91.000 PHE 78 1.000 -12.032 -9.764 0.701 -99.200 -91.000 TYR 98 0.840 6.235 7.141 -7.950 -99.200 -91.000 TYR 105 0.840 16.001 5.015 -7.676 -99.200 -91.000 TYR 106 0.840 12.929 12.715 -7.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyuA10 VAL 121 HA 0.01 -0.04 0.21 -0.75 4.13 3.55 1xyuA10 VAL 121 HB 0.01 -0.00 -0.06 -0.04 2.12 2.03 1xyuA10 VAL 121 HG13 0.01 0.01 0.04 -0.04 0.97 0.98 1xyuA10 VAL 121 HG23 0.01 -0.02 -0.02 -0.04 0.95 0.88 1xyuA10 VAL 122 H 0.02 0.18 0.04 -0.55 8.24 7.93 1xyuA10 VAL 122 HA 0.06 0.21 0.52 -0.75 4.13 4.16 1xyuA10 VAL 122 HB 0.09 -0.20 -0.02 -0.04 2.12 1.96 1xyuA10 VAL 122 HG13 0.12 0.03 -0.20 -0.04 0.97 0.87 1xyuA10 VAL 122 HG23 0.05 0.00 -0.04 -0.04 0.95 0.91 1xyuA10 GLY 123 H 0.03 0.63 0.02 -0.55 8.43 8.56 1xyuA10 GLY 123 HA2 0.02 0.03 0.68 -0.51 4.01 4.23 1xyuA10 GLY 123 HA3 0.02 0.09 0.35 -0.51 4.01 3.96 1xyuA10 GLY 124 H 0.02 0.29 0.04 -0.55 8.43 8.23 1xyuA10 GLY 124 HA2 -0.01 0.05 0.21 -0.51 4.01 3.76 1xyuA10 GLY 124 HA3 -0.01 0.12 0.41 -0.51 4.01 4.02 1xyuA10 LEU 125 H 0.03 0.19 0.03 -0.55 8.37 8.07 1xyuA10 LEU 125 HA 0.03 0.20 0.74 -0.75 4.35 4.57 1xyuA10 LEU 125 HB2 0.07 0.01 -0.06 -0.04 1.64 1.61 1xyuA10 LEU 125 HB3 0.22 -0.13 -0.09 -0.04 1.64 1.60 1xyuA10 LEU 125 HG -0.14 0.06 -0.39 -0.04 1.64 1.13 1xyuA10 LEU 125 HD13 -0.32 0.00 -0.15 -0.04 0.93 0.41 1xyuA10 LEU 125 HD23 -0.33 0.01 0.02 -0.04 0.89 0.54 1xyuA10 GLY 126 H 0.05 0.38 0.23 -0.55 8.43 8.55 1xyuA10 GLY 126 HA2 0.02 0.07 0.40 -0.51 4.01 3.99 1xyuA10 GLY 126 HA3 0.02 0.08 0.39 -0.51 4.01 3.98 1xyuA10 GLY 127 H 0.04 0.55 0.09 -0.55 8.43 8.56 1xyuA10 GLY 127 HA2 -0.08 0.10 0.39 -0.51 4.01 3.91 1xyuA10 GLY 127 HA3 -0.16 -0.01 0.30 -0.51 4.01 3.63 1xyuA10 TYR 128 H 0.13 -0.01 -0.20 -0.55 8.29 7.65 1xyuA10 TYR 128 HA -0.17 0.07 0.51 -0.75 4.56 4.22 1xyuA10 TYR 128 HB2 -0.05 -0.05 -0.17 -0.04 3.06 2.74 1xyuA10 TYR 128 HB3 -0.07 0.02 -0.13 -0.04 2.98 2.75 1xyuA10 TYR 128 HD2 -0.11 -0.04 -0.14 -0.04 7.15 6.83 1xyuA10 TYR 128 HE2 -0.10 0.01 -0.05 -0.04 6.85 6.67 1xyuA10 MET 129 H -0.14 0.51 0.21 -0.55 8.47 8.50 1xyuA10 MET 129 HA -0.08 0.11 0.58 -0.75 4.52 4.38 1xyuA10 MET 129 HB2 -0.57 0.01 -0.05 -0.04 2.15 1.50 1xyuA10 MET 129 HB3 -0.22 0.04 0.05 -0.04 2.03 1.85 1xyuA10 MET 129 HG2 -0.06 0.13 -0.04 -0.04 2.63 2.61 1xyuA10 MET 129 HG3 -0.10 -0.02 -0.27 -0.04 2.56 2.13 1xyuA10 MET 129 HE3 0.14 -0.02 -0.09 -0.04 2.10 2.08 1xyuA10 LEU 130 H -0.16 0.38 0.16 -0.55 8.37 8.20 1xyuA10 LEU 130 HA -0.42 0.14 0.67 -0.75 4.35 3.99 1xyuA10 LEU 130 HB2 -0.43 -0.03 -0.12 -0.04 1.64 1.02 1xyuA10 LEU 130 HB3 -0.15 0.05 0.01 -0.04 1.64 1.50 1xyuA10 LEU 130 HG -0.46 0.00 -0.13 -0.04 1.64 1.01 1xyuA10 LEU 130 HD13 -0.11 0.01 -0.38 -0.04 0.93 0.41 1xyuA10 LEU 130 HD23 -0.85 -0.05 -0.12 -0.04 0.89 -0.17 1xyuA10 GLY 131 H 0.01 0.16 0.07 -0.55 8.43 8.12 1xyuA10 GLY 131 HA2 0.10 0.15 0.50 -0.51 4.01 4.25 1xyuA10 GLY 131 HA3 0.18 -0.07 0.41 -0.51 4.01 4.01 1xyuA10 SER 132 H 0.05 -0.05 0.19 -0.55 8.46 8.11 1xyuA10 SER 132 HA 0.01 0.19 0.74 -0.75 4.49 4.68 1xyuA10 SER 132 HB2 0.03 -0.04 0.02 -0.04 3.95 3.93 1xyuA10 SER 132 HB3 0.02 0.04 0.00 -0.04 3.93 3.95 1xyuA10 ALA 133 H 0.03 -0.03 0.25 -0.55 8.40 8.11 1xyuA10 ALA 133 HA 0.03 0.03 0.41 -0.75 4.34 4.06 1xyuA10 ALA 133 HB3 0.03 0.03 0.17 -0.04 1.41 1.60 1xyuA10 MET 134 H 0.04 0.86 0.40 -0.55 8.47 9.23 1xyuA10 MET 134 HA 0.03 0.06 0.60 -0.75 4.52 4.45 1xyuA10 MET 134 HB2 0.03 -0.05 0.13 -0.04 2.15 2.22 1xyuA10 MET 134 HB3 0.03 -0.05 -0.05 -0.04 2.03 1.92 1xyuA10 MET 134 HG2 0.05 0.12 -0.23 -0.04 2.63 2.53 1xyuA10 MET 134 HG3 0.04 0.03 -0.10 -0.04 2.56 2.49 1xyuA10 MET 134 HE3 0.02 0.00 -0.05 -0.04 2.10 2.02 1xyuA10 SER 135 H 0.03 0.08 0.11 -0.55 8.46 8.13 1xyuA10 SER 135 HA 0.04 0.09 0.69 -0.75 4.49 4.56 1xyuA10 SER 135 HB2 0.03 0.02 0.01 -0.04 3.95 3.98 1xyuA10 SER 135 HB3 0.03 0.03 0.10 -0.04 3.93 4.05 1xyuA10 ARG 136 H 0.05 0.08 0.10 -0.55 8.46 8.14 1xyuA10 ARG 136 HA 0.11 0.17 0.60 -0.75 4.34 4.47 1xyuA10 ARG 136 HB2 0.07 -0.02 0.04 -0.04 1.90 1.94 1xyuA10 ARG 136 HB3 0.20 -0.11 0.02 -0.04 1.80 1.87 1xyuA10 ARG 136 HG2 0.07 -0.00 0.03 -0.04 1.67 1.72 1xyuA10 ARG 136 HG3 0.06 -0.05 -0.04 -0.04 1.67 1.60 1xyuA10 ARG 136 HD2 0.27 -0.11 0.00 -0.04 3.22 3.34 1xyuA10 ARG 136 HD3 0.15 0.03 -0.01 -0.04 3.22 3.35 1xyuA10 PRO 137 HA 0.05 0.13 0.27 -0.51 4.44 4.38 1xyuA10 PRO 137 HB2 0.03 0.04 -0.10 -0.04 2.28 2.21 1xyuA10 PRO 137 HB3 0.04 0.01 -0.00 -0.04 2.02 2.03 1xyuA10 PRO 137 HG2 0.10 -0.10 0.06 -0.04 2.03 2.04 1xyuA10 PRO 137 HG3 0.05 0.22 0.11 -0.04 2.03 2.38 1xyuA10 PRO 137 HD2 0.19 0.06 0.18 -0.04 3.68 4.06 1xyuA10 PRO 137 HD3 0.09 0.23 0.13 -0.04 3.65 4.07 1xyuA10 LEU 138 H 0.20 0.01 -0.23 -0.55 8.37 7.80 1xyuA10 LEU 138 HA 0.36 -0.13 0.31 -0.75 4.35 4.13 1xyuA10 LEU 138 HB2 0.08 0.09 -0.29 -0.04 1.64 1.48 1xyuA10 LEU 138 HB3 0.07 0.07 0.19 -0.04 1.64 1.93 1xyuA10 LEU 138 HG 0.08 -0.06 -0.01 -0.04 1.64 1.60 1xyuA10 LEU 138 HD13 0.03 0.01 -0.02 -0.04 0.93 0.90 1xyuA10 LEU 138 HD23 0.16 -0.03 0.00 -0.04 0.89 0.99 1xyuA10 ILE 139 H 0.12 -0.01 0.03 -0.55 8.25 7.84 1xyuA10 ILE 139 HA -0.09 0.25 0.51 -0.75 4.18 4.09 1xyuA10 ILE 139 HB -0.78 -0.06 -0.02 -0.04 1.89 0.99 1xyuA10 ILE 139 HG12 -0.07 0.10 -0.39 -0.04 1.49 1.09 1xyuA10 ILE 139 HG13 -0.14 -0.06 -0.11 -0.04 1.21 0.85 1xyuA10 ILE 139 HG23 -0.74 0.03 -0.08 -0.04 0.93 0.10 1xyuA10 ILE 139 HD13 -0.08 -0.00 -0.19 -0.04 0.88 0.57 1xyuA10 HIS 140 H -0.17 0.23 0.02 -0.55 8.41 7.94 1xyuA10 HIS 140 HA -0.14 0.11 0.72 -0.75 4.63 4.56 1xyuA10 HIS 140 HB2 -0.07 0.04 0.00 -0.04 3.26 3.20 1xyuA10 HIS 140 HB3 -0.09 0.08 -0.07 -0.04 3.20 3.07 1xyuA10 HIS 140 HD2 -0.19 -0.08 0.12 -0.04 6.97 6.77 1xyuA10 HIS 140 HE1 -0.03 0.01 0.01 -0.04 7.75 7.69 1xyuA10 PHE 141 H -0.04 0.13 -0.12 -0.55 8.34 7.77 1xyuA10 PHE 141 HA -0.18 0.26 0.78 -0.75 4.62 4.72 1xyuA10 PHE 141 HB2 -0.01 -0.12 -0.03 -0.04 3.15 2.95 1xyuA10 PHE 141 HB3 -0.08 -0.10 0.03 -0.04 3.06 2.88 1xyuA10 PHE 141 HD2 -0.03 0.09 -0.07 -0.04 7.28 7.23 1xyuA10 PHE 141 HE2 -0.50 0.05 -0.03 -0.04 7.38 6.86 1xyuA10 PHE 141 HZ -0.34 0.09 0.01 -0.04 7.32 7.04 1xyuA10 GLY 142 H 0.19 0.07 0.01 -0.55 8.43 8.15 1xyuA10 GLY 142 HA2 0.06 0.02 0.26 -0.51 4.01 3.85 1xyuA10 GLY 142 HA3 0.04 0.17 0.44 -0.51 4.01 4.16 1xyuA10 ASN 143 H -0.01 -0.21 -0.34 -0.55 8.53 7.43 1xyuA10 ASN 143 HA -0.07 0.30 0.70 -0.75 4.76 4.93 1xyuA10 ASN 143 HB2 -0.30 -0.32 0.18 -0.04 2.88 2.40 1xyuA10 ASN 143 HB3 -0.23 0.09 0.13 -0.04 2.79 2.74 1xyuA10 ASN 143 HD21 -0.16 -0.15 0.03 -0.04 7.03 6.71 1xyuA10 ASN 143 HD22 -0.03 0.12 0.00 -0.04 7.74 7.79 1xyuA10 ASP 144 H -0.46 -0.10 0.12 -0.55 8.40 7.41 1xyuA10 ASP 144 HA -0.09 0.33 0.69 -0.75 4.63 4.80 1xyuA10 ASP 144 HB2 -0.72 -0.15 0.15 -0.04 2.71 1.95 1xyuA10 ASP 144 HB3 -0.02 0.08 -0.03 -0.04 2.70 2.69 1xyuA10 TYR 145 H -0.91 -0.02 0.20 -0.55 8.29 7.01 1xyuA10 TYR 145 HA -0.00 0.31 0.76 -0.75 4.56 4.88 1xyuA10 TYR 145 HB2 -0.23 0.02 0.02 -0.04 3.06 2.83 1xyuA10 TYR 145 HB3 -0.15 0.15 0.07 -0.04 2.98 3.00 1xyuA10 TYR 145 HD2 -0.12 0.04 0.02 -0.04 7.15 7.05 1xyuA10 TYR 145 HE2 -0.09 0.07 0.04 -0.04 6.85 6.83 1xyuA10 GLU 146 H -0.14 0.09 0.16 -0.55 8.60 8.16 1xyuA10 GLU 146 HA 0.21 0.04 0.24 -0.75 4.29 4.03 1xyuA10 GLU 146 HB2 -0.17 -0.06 0.03 -0.04 2.09 1.84 1xyuA10 GLU 146 HB3 -0.63 0.11 0.08 -0.04 1.99 1.51 1xyuA10 GLU 146 HG2 -0.61 0.14 0.05 -0.04 2.34 1.88 1xyuA10 GLU 146 HG3 0.02 0.00 0.08 -0.04 2.34 2.40 1xyuA10 ASP 147 H 0.06 0.01 -0.69 -0.55 8.40 7.22 1xyuA10 ASP 147 HA 0.18 -0.04 0.35 -0.75 4.63 4.36 1xyuA10 ASP 147 HB2 0.05 -0.08 -0.21 -0.04 2.71 2.42 1xyuA10 ASP 147 HB3 0.07 0.12 -0.18 -0.04 2.70 2.68 1xyuA10 ARG 148 H 0.16 0.30 -0.24 -0.55 8.46 8.13 1xyuA10 ARG 148 HA 0.11 0.19 0.78 -0.75 4.34 4.67 1xyuA10 ARG 148 HB2 0.09 0.06 -0.02 -0.04 1.90 1.98 1xyuA10 ARG 148 HB3 0.13 0.03 0.14 -0.04 1.80 2.07 1xyuA10 ARG 148 HG2 0.13 -0.03 -0.25 -0.04 1.67 1.48 1xyuA10 ARG 148 HG3 0.08 -0.00 -0.04 -0.04 1.67 1.67 1xyuA10 ARG 148 HD2 0.08 0.01 -0.00 -0.04 3.22 3.27 1xyuA10 ARG 148 HD3 0.08 0.01 -0.03 -0.04 3.22 3.23 1xyuA10 TYR 149 H 0.28 0.61 0.18 -0.55 8.29 8.81 1xyuA10 TYR 149 HA 0.08 0.10 0.20 -0.75 4.56 4.18 1xyuA10 TYR 149 HB2 0.12 0.06 0.01 -0.04 3.06 3.21 1xyuA10 TYR 149 HB3 0.14 -0.18 -0.26 -0.04 2.98 2.64 1xyuA10 TYR 149 HD2 0.08 -0.01 -0.10 -0.04 7.15 7.08 1xyuA10 TYR 149 HE2 0.04 0.00 -0.08 -0.04 6.85 6.77 1xyuA10 TYR 150 H 0.36 0.20 -0.23 -0.55 8.29 8.06 1xyuA10 TYR 150 HA 0.07 0.03 0.40 -0.75 4.56 4.31 1xyuA10 TYR 150 HB2 0.20 -0.11 0.10 -0.04 3.06 3.22 1xyuA10 TYR 150 HB3 0.26 0.19 0.09 -0.04 2.98 3.48 1xyuA10 TYR 150 HD2 0.32 0.01 -0.01 -0.04 7.15 7.43 1xyuA10 TYR 150 HE2 0.25 -0.04 0.01 -0.04 6.85 7.03 1xyuA10 ARG 151 H 0.08 0.23 -0.19 -0.55 8.46 8.03 1xyuA10 ARG 151 HA -0.40 0.02 0.28 -0.75 4.34 3.48 1xyuA10 ARG 151 HB2 0.01 0.07 0.17 -0.04 1.90 2.10 1xyuA10 ARG 151 HB3 -0.04 0.04 -0.01 -0.04 1.80 1.75 1xyuA10 ARG 151 HG2 -0.12 0.02 0.05 -0.04 1.67 1.57 1xyuA10 ARG 151 HG3 -0.15 -0.08 0.03 -0.04 1.67 1.42 1xyuA10 ARG 151 HD2 0.05 0.03 0.06 -0.04 3.22 3.31 1xyuA10 ARG 151 HD3 0.01 0.02 0.04 -0.04 3.22 3.24 1xyuA10 GLU 152 H -0.02 0.46 -0.16 -0.55 8.60 8.34 1xyuA10 GLU 152 HA -0.01 0.05 0.47 -0.75 4.29 4.05 1xyuA10 GLU 152 HB2 -0.06 0.08 0.06 -0.04 2.09 2.13 1xyuA10 GLU 152 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.93 1xyuA10 GLU 152 HG2 0.02 0.02 0.00 -0.04 2.34 2.34 1xyuA10 GLU 152 HG3 0.05 0.06 -0.11 -0.04 2.34 2.30 1xyuA10 ASN 153 H -0.17 0.34 -0.38 -0.55 8.53 7.77 1xyuA10 ASN 153 HA -0.13 0.12 0.21 -0.75 4.76 4.21 1xyuA10 ASN 153 HB2 -0.45 0.12 0.12 -0.04 2.88 2.63 1xyuA10 ASN 153 HB3 -0.49 -0.08 0.04 -0.04 2.79 2.22 1xyuA10 ASN 153 HD21 -0.75 0.45 0.12 -0.04 7.03 6.81 1xyuA10 ASN 153 HD22 -0.39 -0.07 -0.02 -0.04 7.74 7.22 1xyuA10 MET 154 H -0.29 0.54 0.09 -0.55 8.47 8.26 1xyuA10 MET 154 HA -0.85 -0.05 0.18 -0.75 4.52 3.05 1xyuA10 MET 154 HB2 -0.02 -0.04 0.04 -0.04 2.15 2.10 1xyuA10 MET 154 HB3 -0.53 0.05 0.04 -0.04 2.03 1.54 1xyuA10 MET 154 HG2 -0.13 0.03 0.01 -0.04 2.63 2.50 1xyuA10 MET 154 HG3 -0.08 0.02 -0.15 -0.04 2.56 2.31 1xyuA10 MET 154 HE3 -0.33 -0.03 -0.04 -0.04 2.10 1.67 1xyuA10 TYR 155 H -0.04 0.17 -0.44 -0.55 8.29 7.43 1xyuA10 TYR 155 HA -0.05 0.05 0.38 -0.75 4.56 4.19 1xyuA10 TYR 155 HB2 -0.04 0.00 0.06 -0.04 3.06 3.04 1xyuA10 TYR 155 HB3 -0.08 -0.01 0.07 -0.04 2.98 2.92 1xyuA10 TYR 155 HD2 -0.08 0.05 -0.12 -0.04 7.15 6.95 1xyuA10 TYR 155 HE2 -0.07 0.01 0.01 -0.04 6.85 6.76 1xyuA10 ARG 156 H -1.07 0.47 -0.14 -0.55 8.46 7.16 1xyuA10 ARG 156 HA -0.18 0.04 0.40 -0.75 4.34 3.85 1xyuA10 ARG 156 HB2 -0.14 -0.05 0.08 -0.04 1.90 1.74 1xyuA10 ARG 156 HB3 -0.85 -0.01 0.12 -0.04 1.80 1.02 1xyuA10 ARG 156 HG2 -0.98 0.07 -0.04 -0.04 1.67 0.68 1xyuA10 ARG 156 HG3 -0.02 -0.07 -0.24 -0.04 1.67 1.30 1xyuA10 ARG 156 HD2 -0.40 0.02 0.04 -0.04 3.22 2.83 1xyuA10 ARG 156 HD3 -0.44 -0.09 -0.05 -0.04 3.22 2.59 1xyuA10 TYR 157 H -0.26 0.33 -0.35 -0.55 8.29 7.47 1xyuA10 TYR 157 HA -0.31 -0.02 0.35 -0.75 4.56 3.83 1xyuA10 TYR 157 HB2 -0.01 0.19 0.05 -0.04 3.06 3.25 1xyuA10 TYR 157 HB3 -0.09 -0.05 0.11 -0.04 2.98 2.91 1xyuA10 TYR 157 HD2 0.03 0.04 -0.07 -0.04 7.15 7.11 1xyuA10 TYR 157 HE2 0.19 -0.08 -0.07 -0.04 6.85 6.85 1xyuA10 PRO 158 HA 0.21 0.09 0.50 -0.51 4.44 4.73 1xyuA10 PRO 158 HB2 0.13 0.05 0.06 -0.04 2.28 2.48 1xyuA10 PRO 158 HB3 0.29 0.03 0.09 -0.04 2.02 2.39 1xyuA10 PRO 158 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 1xyuA10 PRO 158 HG3 -0.00 0.01 0.04 -0.04 2.03 2.04 1xyuA10 PRO 158 HD2 -0.21 0.00 0.22 -0.04 3.68 3.65 1xyuA10 PRO 158 HD3 -0.78 0.12 0.17 -0.04 3.65 3.12 1xyuA10 ASN 159 H 0.11 0.12 0.14 -0.55 8.53 8.35 1xyuA10 ASN 159 HA 0.09 0.19 0.72 -0.75 4.76 5.00 1xyuA10 ASN 159 HB2 0.08 0.05 0.11 -0.04 2.88 3.08 1xyuA10 ASN 159 HB3 0.06 -0.07 0.15 -0.04 2.79 2.88 1xyuA10 ASN 159 HD21 0.05 -0.07 0.07 -0.04 7.03 7.04 1xyuA10 ASN 159 HD22 0.05 -0.05 0.12 -0.04 7.74 7.82 1xyuA10 GLN 160 H 0.08 0.29 -0.17 -0.55 8.47 8.13 1xyuA10 GLN 160 HA 0.05 0.09 0.59 -0.75 4.36 4.33 1xyuA10 GLN 160 HB2 -0.08 0.05 -0.08 -0.04 2.15 2.00 1xyuA10 GLN 160 HB3 -0.00 -0.08 0.02 -0.04 2.02 1.91 1xyuA10 GLN 160 HG2 0.03 0.07 -0.51 -0.04 2.40 1.95 1xyuA10 GLN 160 HG3 0.05 -0.08 -0.14 -0.04 2.39 2.17 1xyuA10 GLN 160 HE21 0.01 0.07 -0.10 -0.04 6.97 6.91 1xyuA10 GLN 160 HE22 0.04 -0.06 -0.08 -0.04 7.69 7.54 1xyuA10 VAL 161 H 0.05 0.26 0.18 -0.55 8.24 8.18 1xyuA10 VAL 161 HA 0.17 0.13 0.38 -0.75 4.13 4.06 1xyuA10 VAL 161 HB 0.16 0.02 0.04 -0.04 2.12 2.30 1xyuA10 VAL 161 HG13 0.07 0.04 -0.19 -0.04 0.97 0.85 1xyuA10 VAL 161 HG23 0.11 -0.01 -0.31 -0.04 0.95 0.71 1xyuA10 TYR 162 H 0.31 0.24 0.15 -0.55 8.29 8.44 1xyuA10 TYR 162 HA -0.03 0.29 0.91 -0.75 4.56 4.97 1xyuA10 TYR 162 HB2 -0.05 -0.05 -0.00 -0.04 3.06 2.92 1xyuA10 TYR 162 HB3 -0.10 0.02 -0.09 -0.04 2.98 2.78 1xyuA10 TYR 162 HD2 -0.03 -0.02 -0.16 -0.04 7.15 6.89 1xyuA10 TYR 162 HE2 -0.00 0.01 -0.16 -0.04 6.85 6.66 1xyuA10 TYR 163 H -0.31 0.52 0.24 -0.55 8.29 8.19 1xyuA10 TYR 163 HA -0.01 0.05 0.73 -0.75 4.56 4.58 1xyuA10 TYR 163 HB2 -0.14 0.14 -0.05 -0.04 3.06 2.97 1xyuA10 TYR 163 HB3 0.06 0.01 -0.24 -0.04 2.98 2.77 1xyuA10 TYR 163 HD2 0.16 0.06 -0.43 -0.04 7.15 6.90 1xyuA10 TYR 163 HE2 0.07 -0.01 -0.07 -0.04 6.85 6.80 1xyuA10 ARG 164 H -0.27 0.06 0.09 -0.55 8.46 7.79 1xyuA10 ARG 164 HA -0.27 0.19 0.79 -0.75 4.34 4.30 1xyuA10 ARG 164 HB2 -0.79 -0.12 0.04 -0.04 1.90 0.99 1xyuA10 ARG 164 HB3 -0.52 0.14 -0.01 -0.04 1.80 1.37 1xyuA10 ARG 164 HG2 -1.19 0.02 -0.03 -0.04 1.67 0.43 1xyuA10 ARG 164 HG3 -0.75 0.17 -0.04 -0.04 1.67 1.00 1xyuA10 ARG 164 HD2 -0.76 -0.08 -0.06 -0.04 3.22 2.28 1xyuA10 ARG 164 HD3 -1.12 -0.05 -0.03 -0.04 3.22 1.98 1xyuA10 PRO 165 HA 0.30 0.10 0.44 -0.51 4.44 4.77 1xyuA10 PRO 165 HB2 0.16 -0.16 0.04 -0.04 2.28 2.28 1xyuA10 PRO 165 HB3 0.10 0.12 0.09 -0.04 2.02 2.29 1xyuA10 PRO 165 HG2 0.09 -0.14 0.04 -0.04 2.03 1.98 1xyuA10 PRO 165 HG3 0.04 0.14 0.06 -0.04 2.03 2.23 1xyuA10 PRO 165 HD2 -0.16 0.11 0.25 -0.04 3.68 3.84 1xyuA10 PRO 165 HD3 -0.07 0.26 0.16 -0.04 3.65 3.96 1xyuA10 VAL 166 H 0.28 0.16 0.14 -0.55 8.24 8.27 1xyuA10 VAL 166 HA 0.29 0.41 0.60 -0.75 4.13 4.68 1xyuA10 VAL 166 HB -0.01 -0.02 0.05 -0.04 2.12 2.10 1xyuA10 VAL 166 HG13 -0.79 0.02 -0.06 -0.04 0.97 0.09 1xyuA10 VAL 166 HG23 -0.16 0.01 0.02 -0.04 0.95 0.77 1xyuA10 ASP 167 H 0.18 -0.02 -0.32 -0.55 8.40 7.69 1xyuA10 ASP 167 HA 0.32 0.08 0.31 -0.75 4.63 4.59 1xyuA10 ASP 167 HB2 0.18 -0.01 0.05 -0.04 2.71 2.90 1xyuA10 ASP 167 HB3 0.16 -0.04 -0.02 -0.04 2.70 2.76 1xyuA10 HIS 168 H 0.25 0.14 -0.34 -0.55 8.41 7.91 1xyuA10 HIS 168 HA 0.09 0.19 0.75 -0.75 4.63 4.91 1xyuA10 HIS 168 HB2 0.10 0.00 -0.27 -0.04 3.26 3.05 1xyuA10 HIS 168 HB3 0.16 0.00 -0.07 -0.04 3.20 3.25 1xyuA10 HIS 168 HD2 0.06 -0.00 -0.03 -0.04 6.97 6.96 1xyuA10 HIS 168 HE1 0.02 -0.02 0.03 -0.04 7.75 7.74 1xyuA10 TYR 169 H 0.33 0.27 -0.07 -0.55 8.29 8.27 1xyuA10 TYR 169 HA 0.05 0.09 0.81 -0.75 4.56 4.76 1xyuA10 TYR 169 HB2 0.07 0.21 -0.01 -0.04 3.06 3.29 1xyuA10 TYR 169 HB3 0.15 -0.11 -0.07 -0.04 2.98 2.91 1xyuA10 TYR 169 HD2 -0.16 -0.06 -0.29 -0.04 7.15 6.60 1xyuA10 TYR 169 HE2 -0.19 -0.01 -0.04 -0.04 6.85 6.57 1xyuA10 SER 170 H 0.04 0.19 -0.07 -0.55 8.46 8.07 1xyuA10 SER 170 HA 0.22 0.12 0.63 -0.75 4.49 4.70 1xyuA10 SER 170 HB2 0.03 -0.03 0.08 -0.04 3.95 3.99 1xyuA10 SER 170 HB3 -0.03 0.20 -0.10 -0.04 3.93 3.96 1xyuA10 ASN 171 H 0.19 0.29 -0.06 -0.55 8.53 8.39 1xyuA10 ASN 171 HA 0.02 0.16 0.32 -0.75 4.76 4.51 1xyuA10 ASN 171 HB2 -0.01 -0.08 0.05 -0.04 2.88 2.79 1xyuA10 ASN 171 HB3 -0.03 -0.09 0.01 -0.04 2.79 2.63 1xyuA10 ASN 171 HD21 -0.00 -0.10 0.14 -0.04 7.03 7.03 1xyuA10 ASN 171 HD22 -0.01 0.06 0.08 -0.04 7.74 7.82 1xyuA10 GLN 172 H -0.11 0.25 0.07 -0.55 8.47 8.13 1xyuA10 GLN 172 HA -1.24 0.14 0.29 -0.75 4.36 2.80 1xyuA10 GLN 172 HB2 0.01 0.09 0.09 -0.04 2.15 2.30 1xyuA10 GLN 172 HB3 -0.06 -0.06 0.11 -0.04 2.02 1.97 1xyuA10 GLN 172 HG2 -0.12 0.00 -0.12 -0.04 2.40 2.13 1xyuA10 GLN 172 HG3 0.07 0.08 -0.02 -0.04 2.39 2.48 1xyuA10 GLN 172 HE21 0.01 0.02 -0.04 -0.04 6.97 6.93 1xyuA10 GLN 172 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 1xyuA10 ASN 173 H -0.06 0.14 -0.11 -0.55 8.53 7.96 1xyuA10 ASN 173 HA 0.01 0.07 0.27 -0.75 4.76 4.35 1xyuA10 ASN 173 HB2 -0.02 0.02 0.08 -0.04 2.88 2.92 1xyuA10 ASN 173 HB3 -0.01 0.04 -0.04 -0.04 2.79 2.74 1xyuA10 ASN 173 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.94 1xyuA10 ASN 173 HD22 0.01 0.07 0.00 -0.04 7.74 7.78 1xyuA10 ASN 174 H 0.02 0.29 -0.50 -0.55 8.53 7.79 1xyuA10 ASN 174 HA 0.07 -0.00 0.61 -0.75 4.76 4.68 1xyuA10 ASN 174 HB2 0.13 0.11 0.13 -0.04 2.88 3.21 1xyuA10 ASN 174 HB3 0.15 0.05 -0.00 -0.04 2.79 2.95 1xyuA10 ASN 174 HD21 -0.23 -0.02 -0.01 -0.04 7.03 6.73 1xyuA10 ASN 174 HD22 -0.33 0.06 -0.00 -0.04 7.74 7.43 1xyuA10 PHE 175 H 0.26 0.40 -0.05 -0.55 8.34 8.39 1xyuA10 PHE 175 HA 0.06 0.00 0.38 -0.75 4.62 4.31 1xyuA10 PHE 175 HB2 -0.46 0.06 0.08 -0.04 3.15 2.79 1xyuA10 PHE 175 HB3 0.01 0.04 0.15 -0.04 3.06 3.21 1xyuA10 PHE 175 HD2 -0.02 0.04 -0.03 -0.04 7.28 7.23 1xyuA10 PHE 175 HE2 0.25 -0.02 -0.22 -0.04 7.38 7.35 1xyuA10 PHE 175 HZ 0.21 0.05 -0.53 -0.04 7.32 7.01 1xyuA10 VAL 176 H 0.08 0.11 -1.17 -0.55 8.24 6.71 1xyuA10 VAL 176 HA 0.06 0.15 0.46 -0.75 4.13 4.04 1xyuA10 VAL 176 HB 0.05 -0.08 0.12 -0.04 2.12 2.17 1xyuA10 VAL 176 HG13 0.03 0.01 0.00 -0.04 0.97 0.97 1xyuA10 VAL 176 HG23 0.02 0.07 -0.17 -0.04 0.95 0.84 1xyuA10 HIS 177 H 0.14 0.53 0.27 -0.55 8.41 8.80 1xyuA10 HIS 177 HA 0.00 0.03 0.31 -0.75 4.63 4.22 1xyuA10 HIS 177 HB2 0.00 -0.00 0.20 -0.04 3.26 3.42 1xyuA10 HIS 177 HB3 0.01 0.02 0.24 -0.04 3.20 3.42 1xyuA10 HIS 177 HD2 -0.00 0.00 0.03 -0.04 6.97 6.95 1xyuA10 HIS 177 HE1 -0.00 0.02 -0.03 -0.04 7.75 7.69 1xyuA10 ASP 178 H 0.17 0.29 0.20 -0.55 8.40 8.51 1xyuA10 ASP 178 HA 0.16 0.04 0.46 -0.75 4.63 4.53 1xyuA10 ASP 178 HB2 0.13 -0.04 0.19 -0.04 2.71 2.95 1xyuA10 ASP 178 HB3 0.09 0.13 0.17 -0.04 2.70 3.05 1xyuA10 CYS 179 H 0.07 0.33 -0.23 -0.55 8.50 8.13 1xyuA10 CYS 179 HA 0.07 0.14 0.43 -0.75 4.58 4.47 1xyuA10 CYS 179 HB2 0.07 -0.08 0.06 -0.04 2.97 2.98 1xyuA10 CYS 179 HB3 0.09 0.07 -0.18 -0.04 2.97 2.90 1xyuA10 VAL 180 H 0.02 0.80 -0.02 -0.55 8.24 8.48 1xyuA10 VAL 180 HA -0.01 -0.02 0.48 -0.75 4.13 3.82 1xyuA10 VAL 180 HB -0.09 0.08 0.14 -0.04 2.12 2.20 1xyuA10 VAL 180 HG13 -0.09 -0.03 -0.06 -0.04 0.97 0.75 1xyuA10 VAL 180 HG23 -0.02 0.00 -0.05 -0.04 0.95 0.84 1xyuA10 ASN 181 H -0.06 0.59 -0.12 -0.55 8.53 8.40 1xyuA10 ASN 181 HA -0.09 -0.03 0.32 -0.75 4.76 4.20 1xyuA10 ASN 181 HB2 -0.09 0.03 0.15 -0.04 2.88 2.93 1xyuA10 ASN 181 HB3 -0.00 0.10 0.23 -0.04 2.79 3.08 1xyuA10 ASN 181 HD21 0.06 -0.01 0.01 -0.04 7.03 7.05 1xyuA10 ASN 181 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1xyuA10 ILE 182 H -0.06 0.66 -0.08 -0.55 8.25 8.22 1xyuA10 ILE 182 HA -0.22 -0.01 0.40 -0.75 4.18 3.59 1xyuA10 ILE 182 HB -0.10 0.21 0.16 -0.04 1.89 2.12 1xyuA10 ILE 182 HG12 -0.09 0.01 0.09 -0.04 1.49 1.45 1xyuA10 ILE 182 HG13 -0.14 -0.07 -0.04 -0.04 1.21 0.92 1xyuA10 ILE 182 HG23 -0.49 -0.03 -0.20 -0.04 0.93 0.17 1xyuA10 ILE 182 HD13 -0.52 -0.02 -0.02 -0.04 0.88 0.29 1xyuA10 THR 183 H -0.03 0.70 -0.05 -0.55 8.28 8.35 1xyuA10 THR 183 HA 0.04 -0.02 0.49 -0.75 4.39 4.15 1xyuA10 THR 183 HB 0.03 0.09 0.27 -0.04 4.32 4.68 1xyuA10 THR 183 HG23 0.15 -0.00 -0.00 -0.04 1.22 1.32 1xyuA10 VAL 184 H -0.07 0.78 0.04 -0.55 8.24 8.45 1xyuA10 VAL 184 HA -0.12 -0.01 0.45 -0.75 4.13 3.70 1xyuA10 VAL 184 HB -0.10 0.17 0.18 -0.04 2.12 2.33 1xyuA10 VAL 184 HG13 -0.14 -0.02 -0.04 -0.04 0.97 0.73 1xyuA10 VAL 184 HG23 -0.13 -0.02 0.03 -0.04 0.95 0.79 1xyuA10 LYS 185 H -0.11 0.66 -0.06 -0.55 8.42 8.36 1xyuA10 LYS 185 HA -0.08 -0.05 0.29 -0.75 4.32 3.72 1xyuA10 LYS 185 HB2 -0.10 0.09 0.14 -0.04 1.87 1.96 1xyuA10 LYS 185 HB3 -0.16 0.10 0.11 -0.04 1.79 1.79 1xyuA10 LYS 185 HG2 -0.08 -0.06 0.04 -0.04 1.46 1.31 1xyuA10 LYS 185 HG3 -0.07 -0.03 0.02 -0.04 1.46 1.34 1xyuA10 LYS 185 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.53 1xyuA10 LYS 185 HD3 -0.12 -0.00 -0.03 -0.04 1.68 1.48 1xyuA10 LYS 185 HE2 -0.18 0.08 -0.27 -0.04 2.99 2.58 1xyuA10 LYS 185 HE3 -0.10 -0.03 -0.07 -0.04 2.99 2.74 1xyuA10 GLN 186 H -0.22 0.59 -0.23 -0.55 8.47 8.07 1xyuA10 GLN 186 HA -0.24 0.00 0.57 -0.75 4.36 3.94 1xyuA10 GLN 186 HB2 -0.69 0.17 0.19 -0.04 2.15 1.78 1xyuA10 GLN 186 HB3 -0.67 -0.02 -0.09 -0.04 2.02 1.19 1xyuA10 GLN 186 HG2 -0.52 -0.00 -0.02 -0.04 2.40 1.82 1xyuA10 GLN 186 HG3 -1.50 -0.05 -0.08 -0.04 2.39 0.71 1xyuA10 GLN 186 HE21 -0.04 0.03 -0.10 -0.04 6.97 6.82 1xyuA10 GLN 186 HE22 -0.36 -0.03 -0.14 -0.04 7.69 7.12 1xyuA10 HIS 187 H -0.01 0.67 -0.05 -0.55 8.41 8.47 1xyuA10 HIS 187 HA 0.01 0.02 0.42 -0.75 4.63 4.33 1xyuA10 HIS 187 HB2 -0.01 0.01 0.12 -0.04 3.26 3.35 1xyuA10 HIS 187 HB3 -0.14 0.02 0.17 -0.04 3.20 3.21 1xyuA10 HIS 187 HD2 -0.15 -0.06 -0.30 -0.04 6.97 6.42 1xyuA10 HIS 187 HE1 0.12 0.17 -0.11 -0.04 7.75 7.89 1xyuA10 THR 188 H -0.01 0.70 -0.04 -0.55 8.28 8.39 1xyuA10 THR 188 HA 0.24 -0.02 0.29 -0.75 4.39 4.15 1xyuA10 THR 188 HB 0.09 -0.02 -0.02 -0.04 4.32 4.33 1xyuA10 THR 188 HG23 -0.17 0.00 -0.04 -0.04 1.22 0.97 1xyuA10 VAL 189 H -0.04 0.62 -0.10 -0.55 8.24 8.18 1xyuA10 VAL 189 HA -0.01 -0.04 0.33 -0.75 4.13 3.65 1xyuA10 VAL 189 HB -0.09 0.15 0.25 -0.04 2.12 2.39 1xyuA10 VAL 189 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.80 1xyuA10 VAL 189 HG23 -0.05 -0.03 0.07 -0.04 0.95 0.89 1xyuA10 THR 190 H -0.07 0.74 -0.07 -0.55 8.28 8.33 1xyuA10 THR 190 HA -0.04 -0.02 0.47 -0.75 4.39 4.05 1xyuA10 THR 190 HB -0.14 0.16 0.21 -0.04 4.32 4.52 1xyuA10 THR 190 HG23 -0.05 -0.03 -0.00 -0.04 1.22 1.10 1xyuA10 THR 191 H -0.00 0.49 -0.41 -0.55 8.28 7.80 1xyuA10 THR 191 HA 0.00 0.07 0.69 -0.75 4.39 4.40 1xyuA10 THR 191 HB 0.29 0.06 0.11 -0.04 4.32 4.73 1xyuA10 THR 191 HG23 0.06 -0.05 -0.01 -0.04 1.22 1.18 1xyuA10 THR 192 H 0.01 0.58 -0.24 -0.55 8.28 8.07 1xyuA10 THR 192 HA 0.02 -0.02 0.32 -0.75 4.39 3.96 1xyuA10 THR 192 HB 0.01 0.12 0.25 -0.04 4.32 4.65 1xyuA10 THR 192 HG23 -0.01 -0.03 0.07 -0.04 1.22 1.22 1xyuA10 THR 193 H -0.00 0.24 -0.17 -0.55 8.28 7.80 1xyuA10 THR 193 HA -0.00 0.06 0.42 -0.75 4.39 4.11 1xyuA10 THR 193 HB -0.01 0.09 0.03 -0.04 4.32 4.39 1xyuA10 THR 193 HG23 -0.00 -0.00 0.04 -0.04 1.22 1.22 1xyuA10 LYS 194 H -0.00 0.32 -0.54 -0.55 8.42 7.63 1xyuA10 LYS 194 HA -0.01 0.11 0.67 -0.75 4.32 4.33 1xyuA10 LYS 194 HB2 -0.00 0.03 0.15 -0.04 1.87 2.01 1xyuA10 LYS 194 HB3 -0.02 -0.05 0.16 -0.04 1.79 1.83 1xyuA10 LYS 194 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 1xyuA10 LYS 194 HG3 -0.00 0.04 -0.03 -0.04 1.46 1.43 1xyuA10 LYS 194 HD2 -0.01 0.05 0.07 -0.04 1.69 1.76 1xyuA10 LYS 194 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1xyuA10 LYS 194 HE2 -0.00 -0.01 -0.31 -0.04 2.99 2.63 1xyuA10 LYS 194 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.84 1xyuA10 GLY 195 H -0.01 0.34 -0.28 -0.55 8.43 7.93 1xyuA10 GLY 195 HA2 -0.02 0.06 0.36 -0.51 4.01 3.89 1xyuA10 GLY 195 HA3 -0.03 -0.02 0.43 -0.51 4.01 3.87 1xyuA10 GLU 196 H -0.01 0.42 -0.19 -0.55 8.60 8.28 1xyuA10 GLU 196 HA -0.12 -0.10 0.31 -0.75 4.29 3.63 1xyuA10 GLU 196 HB2 0.09 0.02 -0.49 -0.04 2.09 1.67 1xyuA10 GLU 196 HB3 0.05 -0.03 -0.08 -0.04 1.99 1.89 1xyuA10 GLU 196 HG2 0.35 -0.14 -0.15 -0.04 2.34 2.36 1xyuA10 GLU 196 HG3 0.33 0.08 -0.00 -0.04 2.34 2.71 1xyuA10 ASN 197 H -0.37 -0.07 0.16 -0.55 8.53 7.70 1xyuA10 ASN 197 HA 0.00 0.13 0.75 -0.75 4.76 4.89 1xyuA10 ASN 197 HB2 -0.07 0.19 -0.09 -0.04 2.88 2.86 1xyuA10 ASN 197 HB3 -0.16 -0.10 0.16 -0.04 2.79 2.64 1xyuA10 ASN 197 HD21 -0.02 -0.08 0.01 -0.04 7.03 6.90 1xyuA10 ASN 197 HD22 -0.05 0.00 0.02 -0.04 7.74 7.66 1xyuA10 PHE 198 H -0.59 0.04 0.17 -0.55 8.34 7.42 1xyuA10 PHE 198 HA 0.04 0.05 0.28 -0.75 4.62 4.23 1xyuA10 PHE 198 HB2 0.02 0.15 0.02 -0.04 3.15 3.30 1xyuA10 PHE 198 HB3 0.03 -0.15 0.20 -0.04 3.06 3.09 1xyuA10 PHE 198 HD2 0.06 -0.02 -0.13 -0.04 7.28 7.15 1xyuA10 PHE 198 HE2 0.11 0.08 -0.06 -0.04 7.38 7.47 1xyuA10 PHE 198 HZ 0.30 0.13 -0.06 -0.04 7.32 7.64 1xyuA10 THR 199 H 0.23 0.19 0.26 -0.55 8.28 8.41 1xyuA10 THR 199 HA 0.06 0.27 0.29 -0.75 4.39 4.25 1xyuA10 THR 199 HB 0.03 -0.08 0.16 -0.04 4.32 4.39 1xyuA10 THR 199 HG23 0.03 0.06 -0.04 -0.04 1.22 1.23 1xyuA10 GLU 200 H 0.02 0.28 0.14 -0.55 8.60 8.49 1xyuA10 GLU 200 HA 0.01 0.14 0.25 -0.75 4.29 3.94 1xyuA10 GLU 200 HB2 -0.00 0.07 0.17 -0.04 2.09 2.29 1xyuA10 GLU 200 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 1xyuA10 GLU 200 HG2 -0.00 0.03 0.05 -0.04 2.34 2.38 1xyuA10 GLU 200 HG3 -0.01 0.07 0.03 -0.04 2.34 2.39 1xyuA10 THR 201 H -0.01 0.13 -0.03 -0.55 8.28 7.83 1xyuA10 THR 201 HA -0.01 0.10 0.49 -0.75 4.39 4.22 1xyuA10 THR 201 HB 0.01 0.01 0.03 -0.04 4.32 4.33 1xyuA10 THR 201 HG23 -0.06 0.01 -0.01 -0.04 1.22 1.11 1xyuA10 ASP 202 H 0.10 0.09 -0.38 -0.55 8.40 7.66 1xyuA10 ASP 202 HA 0.20 0.05 0.26 -0.75 4.63 4.39 1xyuA10 ASP 202 HB2 0.23 -0.03 0.09 -0.04 2.71 2.95 1xyuA10 ASP 202 HB3 0.24 -0.01 0.16 -0.04 2.70 3.05 1xyuA10 ILE 203 H 0.03 0.55 0.03 -0.55 8.25 8.31 1xyuA10 ILE 203 HA -0.20 0.06 0.50 -0.75 4.18 3.79 1xyuA10 ILE 203 HB -0.03 0.07 0.13 -0.04 1.89 2.02 1xyuA10 ILE 203 HG12 0.06 0.04 0.05 -0.04 1.49 1.60 1xyuA10 ILE 203 HG13 -0.00 0.04 -0.04 -0.04 1.21 1.17 1xyuA10 ILE 203 HG23 -0.10 0.00 -0.06 -0.04 0.93 0.73 1xyuA10 ILE 203 HD13 -0.23 0.01 -0.01 -0.04 0.88 0.60 1xyuA10 LYS 204 H -0.05 0.51 -0.25 -0.55 8.42 8.08 1xyuA10 LYS 204 HA -0.09 0.05 0.34 -0.75 4.32 3.87 1xyuA10 LYS 204 HB2 -0.04 0.06 0.17 -0.04 1.87 2.02 1xyuA10 LYS 204 HB3 -0.05 -0.04 0.01 -0.04 1.79 1.67 1xyuA10 LYS 204 HG2 -0.05 -0.03 -0.00 -0.04 1.46 1.34 1xyuA10 LYS 204 HG3 -0.03 0.17 0.06 -0.04 1.46 1.62 1xyuA10 LYS 204 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.59 1xyuA10 LYS 204 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.60 1xyuA10 LYS 204 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1xyuA10 LYS 204 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.91 1xyuA10 ILE 205 H -0.09 0.59 -0.03 -0.55 8.25 8.17 1xyuA10 ILE 205 HA -0.16 0.00 0.65 -0.75 4.18 3.91 1xyuA10 ILE 205 HB 0.01 0.13 0.16 -0.04 1.89 2.14 1xyuA10 ILE 205 HG12 -0.52 -0.06 0.06 -0.04 1.49 0.93 1xyuA10 ILE 205 HG13 -0.09 0.17 0.07 -0.04 1.21 1.33 1xyuA10 ILE 205 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 1xyuA10 ILE 205 HD13 0.13 -0.04 -0.04 -0.04 0.88 0.89 1xyuA10 MET 206 H -0.39 0.62 -0.06 -0.55 8.47 8.09 1xyuA10 MET 206 HA -0.63 0.02 0.45 -0.75 4.52 3.61 1xyuA10 MET 206 HB2 -0.97 0.00 0.13 -0.04 2.15 1.27 1xyuA10 MET 206 HB3 -0.44 0.11 0.25 -0.04 2.03 1.92 1xyuA10 MET 206 HG2 -0.27 0.00 -0.21 -0.04 2.63 2.11 1xyuA10 MET 206 HG3 -0.33 -0.03 0.01 -0.04 2.56 2.17 1xyuA10 MET 206 HE3 -0.45 0.00 0.04 -0.04 2.10 1.65 1xyuA10 GLU 207 H -0.19 0.72 -0.01 -0.55 8.60 8.58 1xyuA10 GLU 207 HA -0.12 -0.00 0.36 -0.75 4.29 3.77 1xyuA10 GLU 207 HB2 -0.09 0.05 0.20 -0.04 2.09 2.21 1xyuA10 GLU 207 HB3 -0.08 -0.03 0.00 -0.04 1.99 1.83 1xyuA10 GLU 207 HG2 -0.11 -0.04 0.01 -0.04 2.34 2.16 1xyuA10 GLU 207 HG3 -0.14 0.12 0.06 -0.04 2.34 2.35 1xyuA10 ARG 208 H -0.06 0.54 -0.12 -0.55 8.46 8.27 1xyuA10 ARG 208 HA -0.01 0.01 0.49 -0.75 4.34 4.07 1xyuA10 ARG 208 HB2 0.06 0.20 0.25 -0.04 1.90 2.37 1xyuA10 ARG 208 HB3 0.10 -0.03 -0.01 -0.04 1.80 1.81 1xyuA10 ARG 208 HG2 0.03 -0.02 0.08 -0.04 1.67 1.72 1xyuA10 ARG 208 HG3 0.12 -0.01 0.06 -0.04 1.67 1.80 1xyuA10 ARG 208 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1xyuA10 ARG 208 HD3 0.02 0.00 0.03 -0.04 3.22 3.24 1xyuA10 VAL 209 H -0.07 0.55 -0.16 -0.55 8.24 8.00 1xyuA10 VAL 209 HA -0.02 -0.03 0.50 -0.75 4.13 3.82 1xyuA10 VAL 209 HB -0.12 0.16 0.25 -0.04 2.12 2.36 1xyuA10 VAL 209 HG13 0.12 0.00 -0.04 -0.04 0.97 1.01 1xyuA10 VAL 209 HG23 -0.06 -0.04 0.02 -0.04 0.95 0.82 1xyuA10 VAL 210 H -0.07 0.83 0.08 -0.55 8.24 8.52 1xyuA10 VAL 210 HA 0.01 0.01 0.37 -0.75 4.13 3.77 1xyuA10 VAL 210 HB -0.07 0.11 0.16 -0.04 2.12 2.28 1xyuA10 VAL 210 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.90 1xyuA10 VAL 210 HG23 -0.07 0.02 0.05 -0.04 0.95 0.92 1xyuA10 GLU 211 H -0.03 0.50 -0.36 -0.55 8.60 8.17 1xyuA10 GLU 211 HA 0.01 -0.03 0.39 -0.75 4.29 3.90 1xyuA10 GLU 211 HB2 -0.02 0.17 0.27 -0.04 2.09 2.47 1xyuA10 GLU 211 HB3 -0.00 0.08 0.15 -0.04 1.99 2.17 1xyuA10 GLU 211 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 1xyuA10 GLU 211 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 1xyuA10 GLN 212 H 0.00 0.47 -0.11 -0.55 8.47 8.29 1xyuA10 GLN 212 HA 0.01 -0.00 0.39 -0.75 4.36 4.00 1xyuA10 GLN 212 HB2 0.01 0.13 0.17 -0.04 2.15 2.43 1xyuA10 GLN 212 HB3 0.01 -0.00 0.02 -0.04 2.02 2.00 1xyuA10 GLN 212 HG2 -0.01 0.12 0.10 -0.04 2.40 2.57 1xyuA10 GLN 212 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.31 1xyuA10 GLN 212 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 1xyuA10 GLN 212 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.61 1xyuA10 MET 213 H 0.02 0.47 -0.10 -0.55 8.47 8.32 1xyuA10 MET 213 HA 0.02 0.04 0.37 -0.75 4.52 4.20 1xyuA10 MET 213 HB2 0.04 0.09 0.04 -0.04 2.15 2.28 1xyuA10 MET 213 HB3 0.04 -0.07 -0.13 -0.04 2.03 1.83 1xyuA10 MET 213 HG2 0.05 0.07 -0.08 -0.04 2.63 2.62 1xyuA10 MET 213 HG3 0.04 -0.02 -0.00 -0.04 2.56 2.54 1xyuA10 MET 213 HE3 0.06 0.05 -0.33 -0.04 2.10 1.85 1xyuA10 CYS 214 H 0.04 0.68 -0.18 -0.55 8.50 8.48 1xyuA10 CYS 214 HA 0.05 -0.07 0.50 -0.75 4.58 4.30 1xyuA10 CYS 214 HB2 0.05 0.14 0.26 -0.04 2.97 3.38 1xyuA10 CYS 214 HB3 0.10 0.26 0.08 -0.04 2.97 3.37 1xyuA10 ILE 215 H 0.05 0.61 0.07 -0.55 8.25 8.43 1xyuA10 ILE 215 HA 0.11 -0.01 0.42 -0.75 4.18 3.94 1xyuA10 ILE 215 HB 0.03 0.15 0.17 -0.04 1.89 2.21 1xyuA10 ILE 215 HG12 0.04 -0.10 0.01 -0.04 1.49 1.40 1xyuA10 ILE 215 HG13 0.04 0.14 0.15 -0.04 1.21 1.50 1xyuA10 ILE 215 HG23 0.05 -0.03 -0.04 -0.04 0.93 0.88 1xyuA10 ILE 215 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.76 1xyuA10 THR 216 H 0.03 0.41 -0.44 -0.55 8.28 7.73 1xyuA10 THR 216 HA -0.00 0.00 0.50 -0.75 4.39 4.14 1xyuA10 THR 216 HB 0.00 0.15 0.20 -0.04 4.32 4.63 1xyuA10 THR 216 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.11 1xyuA10 GLN 217 H -0.03 0.62 -0.02 -0.55 8.47 8.49 1xyuA10 GLN 217 HA -0.15 -0.02 0.41 -0.75 4.36 3.84 1xyuA10 GLN 217 HB2 -0.25 0.13 0.17 -0.04 2.15 2.15 1xyuA10 GLN 217 HB3 -0.98 -0.06 -0.01 -0.04 2.02 0.93 1xyuA10 GLN 217 HG2 -0.10 0.21 0.05 -0.04 2.40 2.52 1xyuA10 GLN 217 HG3 -0.30 -0.05 -0.06 -0.04 2.39 1.93 1xyuA10 GLN 217 HE21 0.04 -0.02 0.00 -0.04 6.97 6.96 1xyuA10 GLN 217 HE22 0.05 -0.06 0.04 -0.04 7.69 7.69 1xyuA10 TYR 218 H 0.11 0.71 -0.13 -0.55 8.29 8.43 1xyuA10 TYR 218 HA -0.44 -0.03 0.38 -0.75 4.56 3.72 1xyuA10 TYR 218 HB2 -0.04 0.08 0.11 -0.04 3.06 3.16 1xyuA10 TYR 218 HB3 -0.10 0.18 0.13 -0.04 2.98 3.14 1xyuA10 TYR 218 HD2 -1.11 0.05 -0.03 -0.04 7.15 6.02 1xyuA10 TYR 218 HE2 -0.32 0.02 -0.07 -0.04 6.85 6.44 1xyuA10 GLN 219 H -0.02 0.49 -0.27 -0.55 8.47 8.12 1xyuA10 GLN 219 HA -0.26 -0.03 0.38 -0.75 4.36 3.69 1xyuA10 GLN 219 HB2 -0.05 0.17 0.24 -0.04 2.15 2.47 1xyuA10 GLN 219 HB3 -0.08 -0.06 0.01 -0.04 2.02 1.85 1xyuA10 GLN 219 HG2 -0.09 -0.07 0.04 -0.04 2.40 2.23 1xyuA10 GLN 219 HG3 0.00 0.12 0.08 -0.04 2.39 2.56 1xyuA10 GLN 219 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 1xyuA10 GLN 219 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 1xyuA10 ARG 220 H -0.07 0.64 -0.06 -0.55 8.46 8.41 1xyuA10 ARG 220 HA -0.04 -0.00 0.38 -0.75 4.34 3.93 1xyuA10 ARG 220 HB2 -0.05 0.09 0.21 -0.04 1.90 2.11 1xyuA10 ARG 220 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.74 1xyuA10 ARG 220 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 1xyuA10 ARG 220 HG3 -0.03 0.02 0.06 -0.04 1.67 1.68 1xyuA10 ARG 220 HD2 -0.01 -0.03 -0.08 -0.04 3.22 3.05 1xyuA10 ARG 220 HD3 -0.04 0.05 -0.45 -0.04 3.22 2.73 1xyuA10 GLU 221 H -0.07 0.65 0.00 -0.55 8.60 8.64 1xyuA10 GLU 221 HA 0.07 0.00 0.43 -0.75 4.29 4.04 1xyuA10 GLU 221 HB2 -0.08 0.17 0.18 -0.04 2.09 2.32 1xyuA10 GLU 221 HB3 0.02 -0.07 -0.04 -0.04 1.99 1.85 1xyuA10 GLU 221 HG2 0.16 0.03 0.05 -0.04 2.34 2.54 1xyuA10 GLU 221 HG3 0.33 -0.00 0.01 -0.04 2.34 2.64 1xyuA10 SER 222 H -0.24 0.65 -0.11 -0.55 8.46 8.21 1xyuA10 SER 222 HA -0.04 -0.01 0.28 -0.75 4.49 3.97 1xyuA10 SER 222 HB2 -0.72 0.04 0.14 -0.04 3.95 3.37 1xyuA10 SER 222 HB3 -0.37 0.07 0.13 -0.04 3.93 3.71 1xyuA10 GLN 223 H -0.05 0.58 -0.27 -0.55 8.47 8.19 1xyuA10 GLN 223 HA 0.02 -0.05 0.47 -0.75 4.36 4.05 1xyuA10 GLN 223 HB2 -0.01 0.18 0.23 -0.04 2.15 2.50 1xyuA10 GLN 223 HB3 -0.00 -0.07 0.05 -0.04 2.02 1.96 1xyuA10 GLN 223 HG2 -0.07 0.19 0.03 -0.04 2.40 2.51 1xyuA10 GLN 223 HG3 -0.04 -0.05 0.03 -0.04 2.39 2.29 1xyuA10 GLN 223 HE21 -0.10 0.01 -0.01 -0.04 6.97 6.83 1xyuA10 GLN 223 HE22 -0.14 -0.04 0.00 -0.04 7.69 7.47 1xyuA10 ALA 224 H 0.05 0.38 -0.03 -0.55 8.40 8.25 1xyuA10 ALA 224 HA 0.03 -0.01 0.32 -0.75 4.34 3.94 1xyuA10 ALA 224 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 1xyuA10 TYR 225 H 0.18 0.31 -0.40 -0.55 8.29 7.83 1xyuA10 TYR 225 HA -0.01 0.04 0.41 -0.75 4.56 4.24 1xyuA10 TYR 225 HB2 -0.01 0.05 0.00 -0.04 3.06 3.06 1xyuA10 TYR 225 HB3 -0.06 0.01 0.01 -0.04 2.98 2.90 1xyuA10 TYR 225 HD2 -0.06 -0.01 -0.12 -0.04 7.15 6.92 1xyuA10 TYR 225 HE2 0.00 -0.07 -0.12 -0.04 6.85 6.61 1xyuA10 TYR 226 H 0.24 0.54 -0.09 -0.55 8.29 8.43 1xyuA10 TYR 226 HA 0.05 0.01 0.55 -0.75 4.56 4.41 1xyuA10 TYR 226 HB2 -0.02 0.16 0.28 -0.04 3.06 3.44 1xyuA10 TYR 226 HB3 -0.01 -0.15 0.05 -0.04 2.98 2.83 1xyuA10 TYR 226 HD2 -0.04 0.07 -0.02 -0.04 7.15 7.12 1xyuA10 TYR 226 HE2 -0.06 -0.04 -0.02 -0.04 6.85 6.68 1xyuA10 GLN 227 H 0.15 0.55 0.14 -0.55 8.47 8.76 1xyuA10 GLN 227 HA 0.06 -0.18 0.32 -0.75 4.36 3.81 1xyuA10 GLN 227 HB2 0.02 0.19 -0.02 -0.04 2.15 2.30 1xyuA10 GLN 227 HB3 0.02 -0.06 0.06 -0.04 2.02 2.00 1xyuA10 GLN 227 HG2 0.04 0.12 0.03 -0.04 2.40 2.54 1xyuA10 GLN 227 HG3 0.02 -0.02 -0.04 -0.04 2.39 2.31 1xyuA10 GLN 227 HE21 0.01 0.00 0.03 -0.04 6.97 6.97 1xyuA10 GLN 227 HE22 0.00 -0.05 0.01 -0.04 7.69 7.61 1xyuA10 ARG 228 H 0.07 -0.03 -0.05 -0.55 8.46 7.91 1xyuA10 ARG 228 HA 0.03 0.16 0.55 -0.75 4.34 4.33 1xyuA10 ARG 228 HB2 0.04 -0.01 0.13 -0.04 1.90 2.03 1xyuA10 ARG 228 HB3 0.03 0.01 -0.01 -0.04 1.80 1.80 1xyuA10 ARG 228 HG2 0.07 0.06 0.02 -0.04 1.67 1.79 1xyuA10 ARG 228 HG3 0.16 -0.06 -0.04 -0.04 1.67 1.69 1xyuA10 ARG 228 HD2 0.07 -0.06 0.02 -0.04 3.22 3.21 1xyuA10 ARG 228 HD3 0.05 0.00 0.02 -0.04 3.22 3.25 1xyuA10 GLY 229 H 0.02 -0.10 -0.12 -0.55 8.43 7.68 1xyuA10 GLY 229 HA2 0.01 -0.12 0.33 -0.51 4.01 3.72 1xyuA10 GLY 229 HA3 0.01 0.16 0.60 -0.51 4.01 4.26 1xyuA10 ALA 230 H 0.00 0.03 0.09 -0.55 8.40 7.97 1xyuA10 ALA 230 HA -0.00 0.01 0.22 -0.75 4.34 3.82 1xyuA10 ALA 230 HB3 0.00 0.04 0.19 -0.04 1.41 1.59 1xyuA10 SER 231 H 0.00 0.07 -0.01 -0.55 8.46 7.97 1xyuA10 SER 231 HA 0.01 0.19 -0.01 -0.75 4.49 3.93 1xyuA10 SER 231 HB2 0.01 0.00 0.04 -0.04 3.95 3.96 1xyuA10 SER 231 HB3 0.02 0.11 0.12 -0.04 3.93 4.13