============================================================================= 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. HIS 10 0.900 -6.897 -9.063 6.273 -99.200 -91.000 TRP 25 1.040 -15.434 -6.316 2.396 -99.200 -91.000 TRP6 25 1.020 -13.445 -6.400 1.085 -99.200 -91.000 TYR 30 0.840 -5.110 -18.016 5.477 -99.200 -91.000 TYR 31 0.840 -12.373 -15.232 10.289 -99.200 -91.000 TYR 54 0.840 -10.693 2.218 15.484 -99.200 -91.000 TYR 55 0.840 -2.756 1.571 8.349 -99.200 -91.000 TYR 57 0.840 -5.611 -3.622 6.472 -99.200 -91.000 PHE 62 1.000 -8.012 -2.841 -11.240 -99.200 -91.000 PHE 74 1.000 -10.997 -1.009 -9.752 -99.200 -91.000 PHE 86 1.000 -26.324 14.396 4.759 -99.200 -91.000 HIS 97 0.900 -10.442 0.046 -16.470 -99.200 -91.000 HIS 109 0.900 -2.284 -1.677 1.115 -99.200 -91.000 PHE 114 1.000 -8.509 8.216 6.996 -99.200 -91.000 PHE 123 1.000 -19.314 2.699 2.504 -99.200 -91.000 HIS 134 0.900 -14.478 -11.153 -5.418 -99.200 -91.000 PHE 138 1.000 -4.631 -12.443 -6.796 -99.200 -91.000 PHE 141 1.000 -13.183 -2.735 4.664 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1alyA1 GLY 116 HA2 0.00 -0.04 0.13 -0.51 4.01 3.59 1alyA1 GLY 116 HA3 0.01 -0.02 0.11 -0.51 4.01 3.59 1alyA1 ASP 117 H 0.00 0.06 0.09 -0.55 8.40 8.01 1alyA1 ASP 117 HA 0.00 0.08 0.37 -0.75 4.63 4.32 1alyA1 ASP 117 HB2 0.00 0.02 0.10 -0.04 2.71 2.79 1alyA1 ASP 117 HB3 0.00 0.03 0.13 -0.04 2.70 2.82 1alyA1 GLN 118 H 0.00 0.11 -0.17 -0.55 8.47 7.87 1alyA1 GLN 118 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.94 1alyA1 GLN 118 HE22 -0.00 -0.07 0.01 -0.04 7.69 7.59 1alyA1 GLN 118 HA -0.00 -0.01 0.32 -0.75 4.36 3.91 1alyA1 GLN 118 HB2 -0.00 0.04 0.17 -0.04 2.15 2.31 1alyA1 GLN 118 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.02 1alyA1 GLN 118 HG2 -0.00 -0.01 0.03 -0.04 2.40 2.37 1alyA1 GLN 118 HG3 -0.00 -0.08 -0.02 -0.04 2.39 2.25 1alyA1 ASN 119 H 0.00 0.42 0.56 -0.55 8.53 8.97 1alyA1 ASN 119 HD21 -0.00 0.02 -0.12 -0.04 7.03 6.89 1alyA1 ASN 119 HD22 -0.00 -0.10 -0.02 -0.04 7.74 7.58 1alyA1 ASN 119 HA 0.00 0.07 0.80 -0.75 4.76 4.89 1alyA1 ASN 119 HB2 0.01 0.12 0.13 -0.04 2.88 3.09 1alyA1 ASN 119 HB3 0.00 -0.08 0.15 -0.04 2.79 2.82 1alyA1 PRO 120 HA 0.01 0.22 0.12 -0.51 4.44 4.29 1alyA1 PRO 120 HB2 0.01 -0.02 0.16 -0.04 2.28 2.39 1alyA1 PRO 120 HB3 0.01 -0.03 0.20 -0.04 2.02 2.16 1alyA1 PRO 120 HG2 0.01 -0.01 0.17 -0.04 2.03 2.15 1alyA1 PRO 120 HG3 0.01 0.05 0.18 -0.04 2.03 2.23 1alyA1 PRO 120 HD2 0.00 0.12 0.31 -0.04 3.68 4.08 1alyA1 PRO 120 HD3 0.01 0.18 0.33 -0.04 3.65 4.13 1alyA1 GLN 121 H 0.01 0.42 0.27 -0.55 8.47 8.62 1alyA1 GLN 121 HE21 -0.02 0.08 0.06 -0.04 6.97 7.06 1alyA1 GLN 121 HE22 -0.00 -0.03 0.03 -0.04 7.69 7.64 1alyA1 GLN 121 HA 0.00 0.02 0.58 -0.75 4.36 4.21 1alyA1 GLN 121 HB2 0.00 -0.04 0.14 -0.04 2.15 2.22 1alyA1 GLN 121 HB3 0.01 0.31 0.21 -0.04 2.02 2.50 1alyA1 GLN 121 HG2 0.01 0.00 -0.02 -0.04 2.40 2.35 1alyA1 GLN 121 HG3 0.03 -0.05 -0.27 -0.04 2.39 2.05 1alyA1 ILE 122 H 0.01 0.17 0.08 -0.55 8.25 7.97 1alyA1 ILE 122 HA 0.05 0.16 0.95 -0.75 4.18 4.60 1alyA1 ILE 122 HB 0.07 -0.03 0.16 -0.04 1.89 2.05 1alyA1 ILE 122 HG12 0.06 -0.03 -0.15 -0.04 1.49 1.33 1alyA1 ILE 122 HG13 0.03 0.04 -0.19 -0.04 1.21 1.05 1alyA1 ILE 122 HG23 0.21 -0.02 -0.24 -0.04 0.93 0.84 1alyA1 ILE 122 HD13 0.07 0.01 -0.05 -0.04 0.88 0.87 1alyA1 ALA 123 H 0.05 0.22 0.03 -0.55 8.40 8.16 1alyA1 ALA 123 HA 0.10 0.17 0.63 -0.75 4.34 4.49 1alyA1 ALA 123 HB3 0.08 0.04 -0.05 -0.04 1.41 1.44 1alyA1 ALA 124 H 0.06 0.77 0.36 -0.55 8.40 9.05 1alyA1 ALA 124 HA 0.04 0.23 0.75 -0.75 4.34 4.60 1alyA1 ALA 124 HB3 -0.11 -0.01 -0.05 -0.04 1.41 1.19 1alyA1 HIS 125 H 0.08 0.74 0.32 -0.55 8.41 9.01 1alyA1 HIS 125 HA -0.04 0.19 0.60 -0.75 4.63 4.63 1alyA1 HIS 125 HB2 0.17 0.08 0.01 -0.04 3.26 3.49 1alyA1 HIS 125 HB3 0.11 -0.01 0.09 -0.04 3.20 3.35 1alyA1 HIS 125 HD2 0.18 0.17 -0.19 -0.04 6.97 7.09 1alyA1 HIS 125 HE1 0.34 -0.05 -0.12 -0.04 7.75 7.87 1alyA1 VAL 126 H -0.54 0.63 0.36 -0.55 8.24 8.14 1alyA1 VAL 126 HA 0.03 0.15 0.91 -0.75 4.13 4.46 1alyA1 VAL 126 HB -0.24 -0.04 -0.19 -0.04 2.12 1.62 1alyA1 VAL 126 HG13 -0.36 0.02 -0.15 -0.04 0.97 0.44 1alyA1 VAL 126 HG23 0.04 0.07 -0.14 -0.04 0.95 0.88 1alyA1 ILE 127 H 0.16 0.54 0.38 -0.55 8.25 8.77 1alyA1 ILE 127 HA 0.28 0.18 0.95 -0.75 4.18 4.84 1alyA1 ILE 127 HB 0.14 0.03 0.17 -0.04 1.89 2.19 1alyA1 ILE 127 HG12 0.17 -0.14 -0.04 -0.04 1.49 1.44 1alyA1 ILE 127 HG13 0.22 0.03 -0.04 -0.04 1.21 1.37 1alyA1 ILE 127 HG23 0.15 -0.02 -0.16 -0.04 0.93 0.86 1alyA1 ILE 127 HD13 0.20 0.11 -0.28 -0.04 0.88 0.87 1alyA1 SER 128 H 0.41 0.54 0.36 -0.55 8.46 9.23 1alyA1 SER 128 HA 0.12 0.13 0.53 -0.75 4.49 4.52 1alyA1 SER 128 HB2 -0.05 0.02 0.01 -0.04 3.95 3.89 1alyA1 SER 128 HB3 0.25 0.05 0.06 -0.04 3.93 4.25 1alyA1 GLU 129 H -0.22 0.62 0.20 -0.55 8.60 8.66 1alyA1 GLU 129 HA -0.21 0.02 0.01 -0.75 4.29 3.35 1alyA1 GLU 129 HB2 -0.14 0.02 0.00 -0.04 2.09 1.93 1alyA1 GLU 129 HB3 -0.04 0.10 -0.07 -0.04 1.99 1.94 1alyA1 GLU 129 HG2 -0.05 -0.08 -0.50 -0.04 2.34 1.67 1alyA1 GLU 129 HG3 -0.13 -0.01 -0.31 -0.04 2.34 1.86 1alyA1 ALA 130 H -0.98 0.12 0.02 -0.55 8.40 7.01 1alyA1 ALA 130 HA -0.37 -0.03 0.41 -0.75 4.34 3.59 1alyA1 ALA 130 HB3 -0.30 0.04 0.06 -0.04 1.41 1.17 1alyA1 SER 131 H -0.10 0.07 0.20 -0.55 8.46 8.08 1alyA1 SER 131 HA -0.10 0.12 0.86 -0.75 4.49 4.63 1alyA1 SER 131 HB2 -0.09 0.05 0.16 -0.04 3.95 4.03 1alyA1 SER 131 HB3 -0.06 0.06 0.08 -0.04 3.93 3.98 1alyA1 SER 132 H -0.06 0.17 0.17 -0.55 8.46 8.19 1alyA1 SER 132 HA -0.04 0.29 0.96 -0.75 4.49 4.94 1alyA1 SER 132 HB2 -0.03 -0.00 0.15 -0.04 3.95 4.03 1alyA1 SER 132 HB3 -0.05 0.04 0.03 -0.04 3.93 3.92 1alyA1 LYS 133 H -0.05 0.02 -0.09 -0.55 8.42 7.75 1alyA1 LYS 133 HA -0.03 0.16 0.85 -0.75 4.32 4.54 1alyA1 LYS 133 HB2 -0.04 0.04 -0.06 -0.04 1.87 1.78 1alyA1 LYS 133 HB3 -0.03 0.07 0.03 -0.04 1.79 1.82 1alyA1 LYS 133 HG2 -0.03 -0.12 -0.31 -0.04 1.46 0.95 1alyA1 LYS 133 HG3 -0.04 0.02 -0.03 -0.04 1.46 1.37 1alyA1 LYS 133 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 1alyA1 LYS 133 HD3 -0.03 0.04 -0.02 -0.04 1.68 1.63 1alyA1 LYS 133 HE2 -0.03 -0.02 0.07 -0.04 2.99 2.98 1alyA1 LYS 133 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.94 1alyA1 THR 134 H -0.03 0.13 0.09 -0.55 8.28 7.92 1alyA1 THR 134 HA -0.03 0.04 0.68 -0.75 4.39 4.34 1alyA1 THR 134 HB -0.02 0.01 0.13 -0.04 4.32 4.40 1alyA1 THR 134 HG23 -0.02 0.00 -0.11 -0.04 1.22 1.05 1alyA1 THR 135 H -0.03 0.05 0.15 -0.55 8.28 7.91 1alyA1 THR 135 HA -0.04 0.13 -0.53 -0.75 4.39 3.19 1alyA1 THR 135 HB -0.04 -0.07 0.13 -0.04 4.32 4.30 1alyA1 THR 135 HG23 -0.06 0.01 -0.18 -0.04 1.22 0.94 1alyA1 SER 136 H -0.03 0.13 0.18 -0.55 8.46 8.19 1alyA1 SER 136 HA -0.04 -0.03 0.31 -0.75 4.49 3.97 1alyA1 SER 136 HB2 -0.06 0.35 0.26 -0.04 3.95 4.46 1alyA1 SER 136 HB3 -0.04 -0.01 0.18 -0.04 3.93 4.02 1alyA1 VAL 137 H -0.03 0.24 -0.33 -0.55 8.24 7.57 1alyA1 VAL 137 HA 0.03 0.12 1.17 -0.75 4.13 4.71 1alyA1 VAL 137 HB 0.17 0.01 -0.01 -0.04 2.12 2.25 1alyA1 VAL 137 HG13 -0.08 0.01 0.05 -0.04 0.97 0.91 1alyA1 VAL 137 HG23 -0.04 0.04 -0.12 -0.04 0.95 0.80 1alyA1 LEU 138 H 0.02 0.62 0.34 -0.55 8.37 8.80 1alyA1 LEU 138 HA -0.24 -0.03 0.51 -0.75 4.35 3.84 1alyA1 LEU 138 HB2 0.06 -0.03 0.09 -0.04 1.64 1.72 1alyA1 LEU 138 HB3 -0.91 0.04 -0.03 -0.04 1.64 0.70 1alyA1 LEU 138 HG 0.00 0.07 -0.09 -0.04 1.64 1.59 1alyA1 LEU 138 HD13 0.08 -0.02 -0.11 -0.04 0.93 0.85 1alyA1 LEU 138 HD23 -0.09 -0.02 -0.12 -0.04 0.89 0.62 1alyA1 GLN 139 H -0.42 0.13 0.20 -0.55 8.47 7.83 1alyA1 GLN 139 HE21 -0.05 0.00 -0.01 -0.04 6.97 6.86 1alyA1 GLN 139 HE22 -0.08 0.38 -0.19 -0.04 7.69 7.76 1alyA1 GLN 139 HA -0.25 0.17 1.08 -0.75 4.36 4.60 1alyA1 GLN 139 HB2 -0.21 0.37 0.03 -0.04 2.15 2.30 1alyA1 GLN 139 HB3 -0.12 -0.04 0.09 -0.04 2.02 1.91 1alyA1 GLN 139 HG2 -0.15 -0.00 0.01 -0.04 2.40 2.22 1alyA1 GLN 139 HG3 -0.10 -0.08 0.02 -0.04 2.39 2.19 1alyA1 TRP 140 H 0.02 0.18 0.16 -0.55 7.97 7.78 1alyA1 TRP 140 HE1 -0.02 0.02 -0.11 -0.04 10.20 10.05 1alyA1 TRP 140 HA 0.07 0.22 0.90 -0.75 4.62 5.05 1alyA1 TRP 140 HB2 0.08 -0.05 -0.19 -0.04 3.23 3.03 1alyA1 TRP 140 HB3 0.07 -0.03 -0.13 -0.04 3.23 3.10 1alyA1 TRP 140 HD1 0.20 -0.01 -0.28 -0.04 7.22 7.09 1alyA1 TRP 140 HE3 0.11 -0.02 -0.76 -0.04 7.59 6.88 1alyA1 TRP 140 HZ2 -0.26 -0.04 -0.12 -0.04 7.44 6.99 1alyA1 TRP 140 HZ3 0.12 0.02 -0.63 -0.04 7.13 6.60 1alyA1 TRP 140 HH2 0.02 0.05 -0.15 -0.04 7.19 7.07 1alyA1 ALA 141 H 0.28 0.69 0.30 -0.55 8.40 9.12 1alyA1 ALA 141 HA 0.05 0.23 0.64 -0.75 4.34 4.52 1alyA1 ALA 141 HB3 -0.01 0.02 -0.09 -0.04 1.41 1.30 1alyA1 GLU 142 H -0.13 0.22 0.03 -0.55 8.60 8.17 1alyA1 GLU 142 HA -0.40 0.16 0.96 -0.75 4.29 4.26 1alyA1 GLU 142 HB2 -0.34 0.00 0.21 -0.04 2.09 1.92 1alyA1 GLU 142 HB3 -1.13 0.05 0.13 -0.04 1.99 1.00 1alyA1 GLU 142 HG2 0.01 0.07 -0.01 -0.04 2.34 2.37 1alyA1 GLU 142 HG3 -0.07 -0.08 -0.14 -0.04 2.34 2.00 1alyA1 LYS 143 H -0.12 0.41 -0.31 -0.55 8.42 7.85 1alyA1 LYS 143 HA -0.13 0.22 0.51 -0.75 4.32 4.16 1alyA1 LYS 143 HB2 -0.03 -0.07 0.15 -0.04 1.87 1.87 1alyA1 LYS 143 HB3 -0.10 0.07 -0.14 -0.04 1.79 1.59 1alyA1 LYS 143 HG2 -0.01 -0.08 -0.19 -0.04 1.46 1.14 1alyA1 LYS 143 HG3 0.02 -0.01 -0.22 -0.04 1.46 1.21 1alyA1 LYS 143 HD2 -0.00 -0.00 -0.05 -0.04 1.69 1.60 1alyA1 LYS 143 HD3 -0.02 -0.00 -0.10 -0.04 1.68 1.52 1alyA1 LYS 143 HE2 0.04 0.00 -0.20 -0.04 2.99 2.79 1alyA1 LYS 143 HE3 0.05 -0.00 -0.09 -0.04 2.99 2.91 1alyA1 GLY 144 H -0.02 0.13 0.12 -0.55 8.43 8.12 1alyA1 GLY 144 HA2 -0.28 0.06 0.36 -0.51 4.01 3.63 1alyA1 GLY 144 HA3 -0.13 -0.03 0.43 -0.51 4.01 3.78 1alyA1 TYR 145 H -0.19 0.05 0.15 -0.55 8.29 7.74 1alyA1 TYR 145 HA 0.10 0.25 0.69 -0.75 4.56 4.85 1alyA1 TYR 145 HB2 0.15 -0.04 0.16 -0.04 3.06 3.29 1alyA1 TYR 145 HB3 0.07 0.05 0.15 -0.04 2.98 3.21 1alyA1 TYR 145 HD2 0.05 0.02 0.00 -0.04 7.15 7.19 1alyA1 TYR 145 HE2 0.04 0.00 -0.03 -0.04 6.85 6.82 1alyA1 TYR 146 H 0.20 0.51 -0.39 -0.55 8.29 8.05 1alyA1 TYR 146 HA 0.19 0.18 0.27 -0.75 4.56 4.44 1alyA1 TYR 146 HB2 0.03 0.15 0.29 -0.04 3.06 3.49 1alyA1 TYR 146 HB3 0.03 0.23 -0.00 -0.04 2.98 3.19 1alyA1 TYR 146 HD2 -0.01 0.08 -0.32 -0.04 7.15 6.87 1alyA1 TYR 146 HE2 0.00 -0.02 -0.11 -0.04 6.85 6.68 1alyA1 THR 147 H 0.19 0.75 0.43 -0.55 8.28 9.10 1alyA1 THR 147 HA -0.18 0.17 0.86 -0.75 4.39 4.49 1alyA1 THR 147 HB 0.12 -0.13 -0.03 -0.04 4.32 4.24 1alyA1 THR 147 HG23 0.02 0.02 -0.15 -0.04 1.22 1.08 1alyA1 MET 148 H -0.02 0.24 -0.01 -0.55 8.47 8.13 1alyA1 MET 148 HA 0.05 0.13 0.53 -0.75 4.52 4.47 1alyA1 MET 148 HB2 0.20 0.02 -0.04 -0.04 2.15 2.28 1alyA1 MET 148 HB3 0.15 0.01 0.18 -0.04 2.03 2.33 1alyA1 MET 148 HG2 0.06 -0.05 0.07 -0.04 2.63 2.67 1alyA1 MET 148 HG3 0.05 0.14 0.04 -0.04 2.56 2.75 1alyA1 MET 148 HE3 0.02 0.05 -0.00 -0.04 2.10 2.12 1alyA1 SER 149 H 0.03 0.67 0.25 -0.55 8.46 8.87 1alyA1 SER 149 HA 0.01 0.04 -0.26 -0.75 4.49 3.54 1alyA1 SER 149 HB2 0.02 0.04 0.06 -0.04 3.95 4.03 1alyA1 SER 149 HB3 0.02 -0.03 0.09 -0.04 3.93 3.97 1alyA1 ASN 150 H 0.03 0.19 -0.46 -0.55 8.53 7.74 1alyA1 ASN 150 HD21 0.03 -0.04 -0.32 -0.04 7.03 6.66 1alyA1 ASN 150 HD22 0.02 -0.01 -0.15 -0.04 7.74 7.56 1alyA1 ASN 150 HA 0.02 0.10 0.48 -0.75 4.76 4.61 1alyA1 ASN 150 HB2 0.02 -0.08 0.19 -0.04 2.88 2.97 1alyA1 ASN 150 HB3 0.02 0.31 0.14 -0.04 2.79 3.21 1alyA1 ASN 151 H 0.02 0.18 0.15 -0.55 8.53 8.33 1alyA1 ASN 151 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 1alyA1 ASN 151 HD22 0.01 0.01 0.03 -0.04 7.74 7.76 1alyA1 ASN 151 HA 0.02 0.25 0.65 -0.75 4.76 4.92 1alyA1 ASN 151 HB2 0.01 0.02 0.15 -0.04 2.88 3.02 1alyA1 ASN 151 HB3 0.02 0.01 0.14 -0.04 2.79 2.92 1alyA1 LEU 152 H 0.03 0.06 -0.57 -0.55 8.37 7.33 1alyA1 LEU 152 HA 0.02 0.17 0.71 -0.75 4.35 4.50 1alyA1 LEU 152 HB2 0.04 0.04 -0.07 -0.04 1.64 1.62 1alyA1 LEU 152 HB3 0.05 -0.11 0.10 -0.04 1.64 1.64 1alyA1 LEU 152 HG 0.02 -0.04 -0.06 -0.04 1.64 1.52 1alyA1 LEU 152 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 1alyA1 LEU 152 HD23 0.02 0.02 -0.13 -0.04 0.89 0.77 1alyA1 VAL 153 H 0.02 0.32 -0.13 -0.55 8.24 7.90 1alyA1 VAL 153 HA -0.01 0.36 0.30 -0.75 4.13 4.03 1alyA1 VAL 153 HB -0.03 -0.00 -0.25 -0.04 2.12 1.80 1alyA1 VAL 153 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 1alyA1 VAL 153 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.75 1alyA1 THR 154 H -0.03 0.62 0.14 -0.55 8.28 8.46 1alyA1 THR 154 HA -0.00 0.15 0.56 -0.75 4.39 4.34 1alyA1 THR 154 HB 0.00 0.05 -0.09 -0.04 4.32 4.24 1alyA1 THR 154 HG23 0.01 0.02 -0.15 -0.04 1.22 1.06 1alyA1 LEU 155 H -0.01 0.18 0.08 -0.55 8.37 8.08 1alyA1 LEU 155 HA -0.01 0.29 0.96 -0.75 4.35 4.84 1alyA1 LEU 155 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.64 1alyA1 LEU 155 HB3 0.01 -0.00 0.14 -0.04 1.64 1.75 1alyA1 LEU 155 HG 0.03 -0.02 -0.17 -0.04 1.64 1.43 1alyA1 LEU 155 HD13 0.08 -0.00 -0.24 -0.04 0.93 0.73 1alyA1 LEU 155 HD23 0.17 0.01 -0.24 -0.04 0.89 0.79 1alyA1 GLU 156 H 0.02 0.68 0.28 -0.55 8.60 9.02 1alyA1 GLU 156 HA 0.01 0.22 1.03 -0.75 4.29 4.79 1alyA1 GLU 156 HB2 0.01 -0.05 -0.01 -0.04 2.09 2.00 1alyA1 GLU 156 HB3 0.00 0.04 -0.06 -0.04 1.99 1.93 1alyA1 GLU 156 HG2 0.00 0.01 -0.09 -0.04 2.34 2.22 1alyA1 GLU 156 HG3 0.00 0.02 -0.05 -0.04 2.34 2.26 1alyA1 ASN 157 H 0.01 0.19 0.10 -0.55 8.53 8.28 1alyA1 ASN 157 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.91 1alyA1 ASN 157 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.67 1alyA1 ASN 157 HA 0.03 0.11 1.33 -0.75 4.76 5.48 1alyA1 ASN 157 HB2 0.02 0.01 0.00 -0.04 2.88 2.88 1alyA1 ASN 157 HB3 0.00 0.01 0.15 -0.04 2.79 2.91 1alyA1 GLY 158 H -0.03 0.08 -0.02 -0.55 8.43 7.91 1alyA1 GLY 158 HA2 -0.04 0.03 0.12 -0.51 4.01 3.61 1alyA1 GLY 158 HA3 0.03 0.37 0.51 -0.51 4.01 4.41 1alyA1 LYS 159 H 0.03 0.17 0.08 -0.55 8.42 8.15 1alyA1 LYS 159 HA 0.10 0.18 0.60 -0.75 4.32 4.45 1alyA1 LYS 159 HB2 0.41 0.13 0.17 -0.04 1.87 2.54 1alyA1 LYS 159 HB3 0.36 0.00 -0.06 -0.04 1.79 2.05 1alyA1 LYS 159 HG2 0.05 0.03 0.10 -0.04 1.46 1.59 1alyA1 LYS 159 HG3 0.08 -0.60 0.25 -0.04 1.46 1.15 1alyA1 LYS 159 HD2 0.16 0.03 -0.04 -0.04 1.69 1.79 1alyA1 LYS 159 HD3 0.08 -0.02 -0.12 -0.04 1.68 1.59 1alyA1 LYS 159 HE2 0.03 -0.00 0.05 -0.04 2.99 3.03 1alyA1 LYS 159 HE3 0.02 -0.04 0.01 -0.04 2.99 2.93 1alyA1 GLN 160 H 0.13 0.63 0.33 -0.55 8.47 9.02 1alyA1 GLN 160 HE21 -0.03 0.02 -0.12 -0.04 6.97 6.81 1alyA1 GLN 160 HE22 0.00 -0.01 -0.12 -0.04 7.69 7.52 1alyA1 GLN 160 HA 0.38 0.22 0.95 -0.75 4.36 5.15 1alyA1 GLN 160 HB2 0.19 0.07 -0.13 -0.04 2.15 2.24 1alyA1 GLN 160 HB3 0.14 0.02 -0.34 -0.04 2.02 1.79 1alyA1 GLN 160 HG2 0.06 0.08 0.14 -0.04 2.40 2.64 1alyA1 GLN 160 HG3 0.05 -0.04 -0.25 -0.04 2.39 2.12 1alyA1 LEU 161 H 0.11 0.71 0.31 -0.55 8.37 8.95 1alyA1 LEU 161 HA -0.11 0.30 1.11 -0.75 4.35 4.90 1alyA1 LEU 161 HB2 -0.41 -0.01 0.09 -0.04 1.64 1.27 1alyA1 LEU 161 HB3 -0.28 -0.00 -0.10 -0.04 1.64 1.22 1alyA1 LEU 161 HG -0.76 -0.02 -0.19 -0.04 1.64 0.64 1alyA1 LEU 161 HD13 -1.10 0.02 -0.23 -0.04 0.93 -0.43 1alyA1 LEU 161 HD23 -0.29 0.01 -0.20 -0.04 0.89 0.37 1alyA1 THR 162 H -0.05 0.80 0.31 -0.55 8.28 8.79 1alyA1 THR 162 HA -0.05 0.03 0.91 -0.75 4.39 4.53 1alyA1 THR 162 HB -0.02 -0.03 0.12 -0.04 4.32 4.35 1alyA1 THR 162 HG23 -0.01 0.05 -0.13 -0.04 1.22 1.08 1alyA1 VAL 163 H -0.11 0.14 0.08 -0.55 8.24 7.80 1alyA1 VAL 163 HA -0.03 0.40 1.11 -0.75 4.13 4.86 1alyA1 VAL 163 HB -0.01 0.01 0.11 -0.04 2.12 2.19 1alyA1 VAL 163 HG13 -0.41 -0.00 -0.16 -0.04 0.97 0.36 1alyA1 VAL 163 HG23 -0.21 -0.01 -0.09 -0.04 0.95 0.59 1alyA1 LYS 164 H 0.04 0.64 0.30 -0.55 8.42 8.85 1alyA1 LYS 164 HA 0.02 0.08 0.93 -0.75 4.32 4.59 1alyA1 LYS 164 HB2 0.03 -0.02 0.15 -0.04 1.87 1.99 1alyA1 LYS 164 HB3 0.02 -0.00 0.15 -0.04 1.79 1.91 1alyA1 LYS 164 HG2 0.01 0.01 -0.12 -0.04 1.46 1.31 1alyA1 LYS 164 HG3 0.01 -0.07 -0.44 -0.04 1.46 0.92 1alyA1 LYS 164 HD2 0.01 0.06 0.21 -0.04 1.69 1.94 1alyA1 LYS 164 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.59 1alyA1 LYS 164 HE2 0.01 0.14 -0.07 -0.04 2.99 3.03 1alyA1 LYS 164 HE3 0.00 -0.06 -0.09 -0.04 2.99 2.80 1alyA1 ARG 165 H 0.09 0.10 -0.03 -0.55 8.46 8.07 1alyA1 ARG 165 HA 0.06 0.17 1.01 -0.75 4.34 4.83 1alyA1 ARG 165 HB2 0.14 -0.04 0.02 -0.04 1.90 1.98 1alyA1 ARG 165 HB3 0.07 0.15 -0.04 -0.04 1.80 1.93 1alyA1 ARG 165 HG2 0.04 0.11 -0.21 -0.04 1.67 1.58 1alyA1 ARG 165 HG3 0.06 -0.06 -0.11 -0.04 1.67 1.52 1alyA1 ARG 165 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1alyA1 ARG 165 HD3 0.03 0.05 -0.02 -0.04 3.22 3.24 1alyA1 GLN 166 H 0.06 0.11 0.13 -0.55 8.47 8.23 1alyA1 GLN 166 HE21 0.02 -0.00 0.03 -0.04 6.97 6.98 1alyA1 GLN 166 HE22 0.03 -0.01 0.06 -0.04 7.69 7.73 1alyA1 GLN 166 HA 0.15 0.39 0.94 -0.75 4.36 5.10 1alyA1 GLN 166 HB2 0.07 0.09 0.23 -0.04 2.15 2.51 1alyA1 GLN 166 HB3 0.06 -0.07 0.16 -0.04 2.02 2.12 1alyA1 GLN 166 HG2 0.04 -0.04 0.10 -0.04 2.40 2.45 1alyA1 GLN 166 HG3 0.04 -0.00 -0.17 -0.04 2.39 2.22 1alyA1 GLY 167 H 0.17 0.67 0.36 -0.55 8.43 9.09 1alyA1 GLY 167 HA2 0.05 -0.01 0.37 -0.51 4.01 3.91 1alyA1 GLY 167 HA3 -0.01 0.23 0.72 -0.51 4.01 4.44 1alyA1 LEU 168 H -0.04 0.17 0.19 -0.55 8.37 8.14 1alyA1 LEU 168 HA 0.15 0.29 0.89 -0.75 4.35 4.92 1alyA1 LEU 168 HB2 -0.01 -0.02 0.18 -0.04 1.64 1.74 1alyA1 LEU 168 HB3 0.01 -0.01 -0.04 -0.04 1.64 1.56 1alyA1 LEU 168 HG 0.02 0.01 -0.13 -0.04 1.64 1.50 1alyA1 LEU 168 HD13 0.05 0.01 -0.20 -0.04 0.93 0.75 1alyA1 LEU 168 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1alyA1 TYR 169 H 0.30 0.81 0.41 -0.55 8.29 9.26 1alyA1 TYR 169 HA 0.08 0.10 0.96 -0.75 4.56 4.95 1alyA1 TYR 169 HB2 0.07 0.04 0.04 -0.04 3.06 3.17 1alyA1 TYR 169 HB3 0.05 0.02 -0.19 -0.04 2.98 2.82 1alyA1 TYR 169 HD2 0.04 0.05 -0.37 -0.04 7.15 6.83 1alyA1 TYR 169 HE2 0.02 0.04 -0.17 -0.04 6.85 6.69 1alyA1 TYR 170 H 0.26 0.73 0.30 -0.55 8.29 9.03 1alyA1 TYR 170 HA 0.14 0.25 1.04 -0.75 4.56 5.24 1alyA1 TYR 170 HB2 0.07 -0.03 0.07 -0.04 3.06 3.13 1alyA1 TYR 170 HB3 0.13 -0.01 0.15 -0.04 2.98 3.21 1alyA1 TYR 170 HD2 0.14 -0.05 -0.20 -0.04 7.15 7.01 1alyA1 TYR 170 HE2 0.11 0.00 -0.21 -0.04 6.85 6.71 1alyA1 ILE 171 H -0.24 0.78 0.34 -0.55 8.25 8.58 1alyA1 ILE 171 HA -0.11 0.19 1.03 -0.75 4.18 4.54 1alyA1 ILE 171 HB -0.03 0.01 -0.04 -0.04 1.89 1.79 1alyA1 ILE 171 HG12 -0.04 -0.04 -0.08 -0.04 1.49 1.28 1alyA1 ILE 171 HG13 -0.03 -0.04 -0.19 -0.04 1.21 0.91 1alyA1 ILE 171 HG23 0.17 0.01 -0.08 -0.04 0.93 0.99 1alyA1 ILE 171 HD13 -0.08 0.09 0.06 -0.04 0.88 0.91 1alyA1 TYR 172 H -0.35 0.64 0.33 -0.55 8.29 8.36 1alyA1 TYR 172 HA -0.10 0.21 1.05 -0.75 4.56 4.96 1alyA1 TYR 172 HB2 0.00 0.10 0.07 -0.04 3.06 3.20 1alyA1 TYR 172 HB3 0.08 -0.05 -0.14 -0.04 2.98 2.83 1alyA1 TYR 172 HD2 0.19 -0.01 -0.36 -0.04 7.15 6.92 1alyA1 TYR 172 HE2 0.27 0.00 -0.24 -0.04 6.85 6.84 1alyA1 ALA 173 H -0.05 0.68 0.35 -0.55 8.40 8.84 1alyA1 ALA 173 HA 0.07 0.16 0.60 -0.75 4.34 4.42 1alyA1 ALA 173 HB3 -0.08 0.00 0.02 -0.04 1.41 1.31 1alyA1 GLN 174 H 0.19 0.68 0.31 -0.55 8.47 9.11 1alyA1 GLN 174 HE21 0.20 -0.02 -0.03 -0.04 6.97 7.08 1alyA1 GLN 174 HE22 0.25 0.17 -0.02 -0.04 7.69 8.05 1alyA1 GLN 174 HA 0.14 0.35 1.22 -0.75 4.36 5.32 1alyA1 GLN 174 HB2 0.34 -0.07 -0.08 -0.04 2.15 2.30 1alyA1 GLN 174 HB3 0.29 -0.01 0.12 -0.04 2.02 2.38 1alyA1 GLN 174 HG2 0.25 0.04 0.03 -0.04 2.40 2.68 1alyA1 GLN 174 HG3 0.41 -0.04 0.13 -0.04 2.39 2.85 1alyA1 VAL 175 H 0.19 0.71 0.33 -0.55 8.24 8.91 1alyA1 VAL 175 HA 0.22 0.19 1.30 -0.75 4.13 5.09 1alyA1 VAL 175 HB 0.26 -0.05 0.10 -0.04 2.12 2.38 1alyA1 VAL 175 HG13 0.24 0.00 -0.17 -0.04 0.97 0.99 1alyA1 VAL 175 HG23 0.21 0.00 -0.21 -0.04 0.95 0.91 1alyA1 THR 176 H 0.14 0.21 0.13 -0.55 8.28 8.20 1alyA1 THR 176 HA 0.03 0.37 1.40 -0.75 4.39 5.43 1alyA1 THR 176 HB -0.15 0.10 0.07 -0.04 4.32 4.29 1alyA1 THR 176 HG23 0.22 0.03 -0.02 -0.04 1.22 1.41 1alyA1 PHE 177 H -0.49 0.83 0.44 -0.55 8.34 8.56 1alyA1 PHE 177 HA -0.19 0.07 1.02 -0.75 4.62 4.77 1alyA1 PHE 177 HB2 -0.25 0.06 -0.10 -0.04 3.15 2.82 1alyA1 PHE 177 HB3 -0.41 -0.04 -0.32 -0.04 3.06 2.25 1alyA1 PHE 177 HD2 -0.38 -0.01 -0.29 -0.04 7.28 6.57 1alyA1 PHE 177 HE2 -0.20 0.01 -0.24 -0.04 7.38 6.91 1alyA1 PHE 177 HZ -0.21 -0.02 -0.17 -0.04 7.32 6.88 1alyA1 CYS 178 H 0.03 0.75 0.27 -0.55 8.50 9.00 1alyA1 CYS 178 HA -0.19 0.43 1.13 -0.75 4.58 5.19 1alyA1 CYS 178 HB2 -0.15 -0.03 -0.14 -0.04 2.97 2.61 1alyA1 CYS 178 HB3 -0.06 -0.00 0.04 -0.04 2.97 2.91 1alyA1 SER 179 H -0.05 0.74 0.06 -0.55 8.46 8.66 1alyA1 SER 179 HA 0.04 0.34 1.52 -0.75 4.49 5.64 1alyA1 SER 179 HB2 0.46 0.02 -0.40 -0.04 3.95 3.99 1alyA1 SER 179 HB3 0.34 0.04 -0.09 -0.04 3.93 4.17 1alyA1 ASN 180 H -0.05 0.23 0.18 -0.55 8.53 8.34 1alyA1 ASN 180 HD21 -0.00 0.34 -0.01 -0.04 7.03 7.32 1alyA1 ASN 180 HD22 -0.01 -0.24 0.15 -0.04 7.74 7.61 1alyA1 ASN 180 HA -0.00 0.36 1.25 -0.75 4.76 5.62 1alyA1 ASN 180 HB2 -0.02 -0.05 0.13 -0.04 2.88 2.90 1alyA1 ASN 180 HB3 -0.03 -0.01 0.13 -0.04 2.79 2.83 1alyA1 ARG 181 H 0.02 0.49 -0.03 -0.55 8.46 8.39 1alyA1 ARG 181 HA 0.10 0.01 0.17 -0.75 4.34 3.86 1alyA1 ARG 181 HB2 0.03 0.04 -0.38 -0.04 1.90 1.55 1alyA1 ARG 181 HB3 0.06 -0.06 -0.91 -0.04 1.80 0.85 1alyA1 ARG 181 HG2 0.05 -0.05 -0.18 -0.04 1.67 1.44 1alyA1 ARG 181 HG3 0.10 0.08 -1.02 -0.04 1.67 0.80 1alyA1 ARG 181 HD2 0.08 -0.17 -0.17 -0.04 3.22 2.93 1alyA1 ARG 181 HD3 0.03 0.19 -0.34 -0.04 3.22 3.06 1alyA1 GLU 182 H 0.01 0.27 -0.12 -0.55 8.60 8.21 1alyA1 GLU 182 HA 0.01 0.13 0.65 -0.75 4.29 4.33 1alyA1 GLU 182 HB2 0.01 0.01 0.18 -0.04 2.09 2.25 1alyA1 GLU 182 HB3 -0.00 0.04 0.00 -0.04 1.99 1.99 1alyA1 GLU 182 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 1alyA1 GLU 182 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 1alyA1 ALA 183 H -0.03 -0.08 -0.70 -0.55 8.40 7.05 1alyA1 ALA 183 HA -0.02 0.21 0.82 -0.75 4.34 4.59 1alyA1 ALA 183 HB3 -0.03 -0.02 0.06 -0.04 1.41 1.38 1alyA1 SER 184 H -0.13 0.55 0.09 -0.55 8.46 8.43 1alyA1 SER 184 HA -0.07 0.20 0.89 -0.75 4.49 4.76 1alyA1 SER 184 HB2 -0.53 -0.05 0.22 -0.04 3.95 3.56 1alyA1 SER 184 HB3 -0.11 0.00 0.07 -0.04 3.93 3.85 1alyA1 SER 185 H -0.02 0.46 -0.41 -0.55 8.46 7.95 1alyA1 SER 185 HA 0.07 0.10 0.12 -0.75 4.49 4.03 1alyA1 SER 185 HB2 0.01 0.18 -0.05 -0.04 3.95 4.04 1alyA1 SER 185 HB3 0.02 -0.03 0.20 -0.04 3.93 4.08 1alyA1 GLN 186 H 0.12 0.58 0.40 -0.55 8.47 9.02 1alyA1 GLN 186 HE21 0.01 0.04 -0.11 -0.04 6.97 6.87 1alyA1 GLN 186 HE22 0.06 -0.01 -0.11 -0.04 7.69 7.58 1alyA1 GLN 186 HA 0.03 0.33 1.18 -0.75 4.36 5.14 1alyA1 GLN 186 HB2 0.02 -0.02 -0.06 -0.04 2.15 2.05 1alyA1 GLN 186 HB3 0.02 -0.00 -0.34 -0.04 2.02 1.66 1alyA1 GLN 186 HG2 0.06 0.02 -0.33 -0.04 2.40 2.11 1alyA1 GLN 186 HG3 0.13 0.00 -0.06 -0.04 2.39 2.41 1alyA1 ALA 187 H 0.02 0.06 0.12 -0.55 8.40 8.05 1alyA1 ALA 187 HA 0.12 -0.05 0.51 -0.75 4.34 4.17 1alyA1 ALA 187 HB3 0.04 0.02 -0.07 -0.04 1.41 1.36 1alyA1 PRO 188 HA -0.27 0.04 1.06 -0.51 4.44 4.76 1alyA1 PRO 188 HB2 -0.05 0.13 -0.11 -0.04 2.28 2.21 1alyA1 PRO 188 HB3 -0.05 -0.05 -0.05 -0.04 2.02 1.83 1alyA1 PRO 188 HG2 -0.04 0.05 -0.02 -0.04 2.03 1.98 1alyA1 PRO 188 HG3 -0.02 0.03 -0.00 -0.04 2.03 2.00 1alyA1 PRO 188 HD2 -0.03 0.12 0.20 -0.04 3.68 3.94 1alyA1 PRO 188 HD3 -0.01 0.05 0.23 -0.04 3.65 3.88 1alyA1 PHE 189 H -0.27 0.59 0.31 -0.55 8.34 8.41 1alyA1 PHE 189 HA -0.21 0.04 0.79 -0.75 4.62 4.49 1alyA1 PHE 189 HB2 -0.46 0.00 0.01 -0.04 3.15 2.66 1alyA1 PHE 189 HB3 -0.48 0.03 0.05 -0.04 3.06 2.62 1alyA1 PHE 189 HD2 -0.36 -0.01 -0.28 -0.04 7.28 6.59 1alyA1 PHE 189 HE2 -0.22 0.05 -0.20 -0.04 7.38 6.96 1alyA1 PHE 189 HZ -0.18 0.02 -0.20 -0.04 7.32 6.92 1alyA1 ILE 190 H -0.72 0.09 0.21 -0.55 8.25 7.28 1alyA1 ILE 190 HA -0.06 0.33 0.85 -0.75 4.18 4.54 1alyA1 ILE 190 HB -0.06 0.06 0.13 -0.04 1.89 1.98 1alyA1 ILE 190 HG12 -0.13 -0.01 -0.50 -0.04 1.49 0.81 1alyA1 ILE 190 HG13 -0.06 -0.03 -0.22 -0.04 1.21 0.86 1alyA1 ILE 190 HG23 -0.11 0.00 -0.21 -0.04 0.93 0.57 1alyA1 ILE 190 HD13 -0.09 -0.01 -0.15 -0.04 0.88 0.59 1alyA1 ALA 191 H -0.02 0.71 0.30 -0.55 8.40 8.84 1alyA1 ALA 191 HA -0.18 0.32 1.05 -0.75 4.34 4.78 1alyA1 ALA 191 HB3 0.12 -0.01 0.02 -0.04 1.41 1.51 1alyA1 SER 192 H -0.10 0.74 0.30 -0.55 8.46 8.85 1alyA1 SER 192 HA -0.09 0.25 1.22 -0.75 4.49 5.11 1alyA1 SER 192 HB2 -0.12 -0.09 0.04 -0.04 3.95 3.74 1alyA1 SER 192 HB3 -0.13 0.07 -0.02 -0.04 3.93 3.81 1alyA1 LEU 193 H -0.14 0.74 0.34 -0.55 8.37 8.77 1alyA1 LEU 193 HA -0.27 0.22 0.94 -0.75 4.35 4.49 1alyA1 LEU 193 HB2 -0.13 -0.02 0.02 -0.04 1.64 1.47 1alyA1 LEU 193 HB3 -0.21 -0.17 0.19 -0.04 1.64 1.41 1alyA1 LEU 193 HG -0.11 -0.01 -0.17 -0.04 1.64 1.32 1alyA1 LEU 193 HD13 -0.18 -0.01 -0.16 -0.04 0.93 0.53 1alyA1 LEU 193 HD23 -0.13 0.04 -0.06 -0.04 0.89 0.69 1alyA1 CYS 194 H -0.52 0.82 0.44 -0.55 8.50 8.69 1alyA1 CYS 194 HA -0.39 0.19 1.54 -0.75 4.58 5.17 1alyA1 CYS 194 HB2 -2.11 -0.05 -0.09 -0.04 2.97 0.68 1alyA1 CYS 194 HB3 -0.55 0.08 0.05 -0.04 2.97 2.52 1alyA1 LEU 195 H -0.27 0.77 0.38 -0.55 8.37 8.70 1alyA1 LEU 195 HA -0.11 0.27 1.15 -0.75 4.35 4.91 1alyA1 LEU 195 HB2 -0.20 -0.02 -0.15 -0.04 1.64 1.24 1alyA1 LEU 195 HB3 -0.13 -0.05 0.10 -0.04 1.64 1.51 1alyA1 LEU 195 HG -0.02 -0.08 -0.43 -0.04 1.64 1.06 1alyA1 LEU 195 HD13 -0.04 0.09 -0.18 -0.04 0.93 0.76 1alyA1 LEU 195 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 1alyA1 LYS 196 H 0.13 0.81 0.36 -0.55 8.42 9.17 1alyA1 LYS 196 HA 0.10 0.06 0.87 -0.75 4.32 4.60 1alyA1 LYS 196 HB2 0.25 -0.03 0.01 -0.04 1.87 2.06 1alyA1 LYS 196 HB3 0.12 -0.05 0.17 -0.04 1.79 1.99 1alyA1 LYS 196 HG2 0.04 0.12 -0.15 -0.04 1.46 1.43 1alyA1 LYS 196 HG3 0.04 0.01 -0.06 -0.04 1.46 1.40 1alyA1 LYS 196 HD2 -0.00 -0.02 -0.14 -0.04 1.69 1.49 1alyA1 LYS 196 HD3 0.01 -0.03 -0.10 -0.04 1.68 1.52 1alyA1 LYS 196 HE2 0.02 -0.11 -0.29 -0.04 2.99 2.56 1alyA1 LYS 196 HE3 0.00 -0.03 -0.79 -0.04 2.99 2.12 1alyA1 SER 197 H 0.03 0.13 0.06 -0.55 8.46 8.13 1alyA1 SER 197 HA 0.00 0.50 1.09 -0.75 4.49 5.33 1alyA1 SER 197 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 1alyA1 SER 197 HB3 0.00 -0.10 0.02 -0.04 3.93 3.81 1alyA1 PRO 198 HA -0.02 -0.07 0.39 -0.51 4.44 4.23 1alyA1 PRO 198 HB2 -0.01 0.00 0.03 -0.04 2.28 2.25 1alyA1 PRO 198 HB3 -0.02 0.00 -0.01 -0.04 2.02 1.96 1alyA1 PRO 198 HG2 -0.00 0.21 -0.06 -0.04 2.03 2.13 1alyA1 PRO 198 HG3 -0.01 0.11 -0.15 -0.04 2.03 1.94 1alyA1 PRO 198 HD2 -0.00 0.06 0.02 -0.04 3.68 3.72 1alyA1 PRO 198 HD3 -0.00 0.25 -0.25 -0.04 3.65 3.61 1alyA1 GLY 199 H -0.05 0.11 0.15 -0.55 8.43 8.10 1alyA1 GLY 199 HA2 -0.10 -0.01 0.31 -0.51 4.01 3.70 1alyA1 GLY 199 HA3 -0.07 0.06 0.49 -0.51 4.01 3.97 1alyA1 ARG 200 H -0.08 0.42 -0.15 -0.55 8.46 8.10 1alyA1 ARG 200 HA -0.23 0.16 0.99 -0.75 4.34 4.51 1alyA1 ARG 200 HB2 -0.02 0.03 -0.01 -0.04 1.90 1.86 1alyA1 ARG 200 HB3 0.00 -0.09 0.02 -0.04 1.80 1.69 1alyA1 ARG 200 HG2 -0.05 0.03 -0.13 -0.04 1.67 1.49 1alyA1 ARG 200 HG3 -0.04 0.19 -0.61 -0.04 1.67 1.17 1alyA1 ARG 200 HD2 0.00 -0.04 -0.11 -0.04 3.22 3.03 1alyA1 ARG 200 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.08 1alyA1 PHE 201 H -0.18 0.16 0.12 -0.55 8.34 7.88 1alyA1 PHE 201 HA 0.01 0.06 0.28 -0.75 4.62 4.22 1alyA1 PHE 201 HB2 0.01 -0.02 0.11 -0.04 3.15 3.20 1alyA1 PHE 201 HB3 0.01 0.08 -0.01 -0.04 3.06 3.10 1alyA1 PHE 201 HD2 0.00 0.01 0.07 -0.04 7.28 7.33 1alyA1 PHE 201 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 1alyA1 PHE 201 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27 1alyA1 GLU 202 H 0.12 -0.01 -0.31 -0.55 8.60 7.85 1alyA1 GLU 202 HA 0.09 0.25 0.55 -0.75 4.29 4.43 1alyA1 GLU 202 HB2 0.14 0.17 0.40 -0.04 2.09 2.75 1alyA1 GLU 202 HB3 0.12 -0.07 -0.02 -0.04 1.99 1.98 1alyA1 GLU 202 HG2 0.34 -0.03 -0.14 -0.04 2.34 2.46 1alyA1 GLU 202 HG3 0.15 0.00 -0.08 -0.04 2.34 2.38 1alyA1 ARG 203 H -0.00 0.56 0.32 -0.55 8.46 8.79 1alyA1 ARG 203 HA -0.02 0.14 0.77 -0.75 4.34 4.48 1alyA1 ARG 203 HB2 -0.06 -0.03 -0.04 -0.04 1.90 1.73 1alyA1 ARG 203 HB3 -0.03 0.07 0.05 -0.04 1.80 1.86 1alyA1 ARG 203 HG2 0.04 0.18 -0.29 -0.04 1.67 1.56 1alyA1 ARG 203 HG3 0.02 -0.09 -0.32 -0.04 1.67 1.24 1alyA1 ARG 203 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 1alyA1 ARG 203 HD3 0.04 -0.03 -0.08 -0.04 3.22 3.12 1alyA1 ILE 204 H -0.06 0.17 0.12 -0.55 8.25 7.92 1alyA1 ILE 204 HA -0.19 0.22 1.31 -0.75 4.18 4.77 1alyA1 ILE 204 HB -0.13 0.07 0.05 -0.04 1.89 1.84 1alyA1 ILE 204 HG12 -0.06 0.02 -0.11 -0.04 1.49 1.30 1alyA1 ILE 204 HG13 -0.07 -0.00 -0.28 -0.04 1.21 0.82 1alyA1 ILE 204 HG23 -0.07 0.01 -0.08 -0.04 0.93 0.74 1alyA1 ILE 204 HD13 -0.04 -0.00 -0.05 -0.04 0.88 0.75 1alyA1 LEU 205 H -0.26 0.61 0.35 -0.55 8.37 8.52 1alyA1 LEU 205 HA -0.29 0.14 0.79 -0.75 4.35 4.24 1alyA1 LEU 205 HB2 -0.54 0.00 0.02 -0.04 1.64 1.09 1alyA1 LEU 205 HB3 -1.59 -0.01 -0.06 -0.04 1.64 -0.06 1alyA1 LEU 205 HG -0.41 -0.02 -0.19 -0.04 1.64 0.99 1alyA1 LEU 205 HD13 -0.68 0.00 -0.17 -0.04 0.93 0.04 1alyA1 LEU 205 HD23 -0.37 0.02 -0.17 -0.04 0.89 0.32 1alyA1 LEU 206 H -0.20 0.33 0.29 -0.55 8.37 8.25 1alyA1 LEU 206 HA 0.02 0.29 1.00 -0.75 4.35 4.90 1alyA1 LEU 206 HB2 -0.04 -0.09 0.01 -0.04 1.64 1.47 1alyA1 LEU 206 HB3 0.01 0.03 -0.10 -0.04 1.64 1.54 1alyA1 LEU 206 HG 0.10 -0.01 -0.03 -0.04 1.64 1.66 1alyA1 LEU 206 HD13 0.23 0.08 -0.04 -0.04 0.93 1.16 1alyA1 LEU 206 HD23 0.17 -0.01 -0.30 -0.04 0.89 0.70 1alyA1 ARG 207 H 0.01 0.28 0.21 -0.55 8.46 8.41 1alyA1 ARG 207 HA -0.04 0.26 0.85 -0.75 4.34 4.66 1alyA1 ARG 207 HB2 -0.01 -0.01 0.00 -0.04 1.90 1.83 1alyA1 ARG 207 HB3 -0.03 0.03 -0.06 -0.04 1.80 1.69 1alyA1 ARG 207 HG2 -0.07 0.01 -0.03 -0.04 1.67 1.55 1alyA1 ARG 207 HG3 -0.05 -0.10 -0.66 -0.04 1.67 0.82 1alyA1 ARG 207 HD2 -0.04 0.00 -0.14 -0.04 3.22 3.00 1alyA1 ARG 207 HD3 -0.03 0.00 -0.10 -0.04 3.22 3.05 1alyA1 ALA 208 H 0.00 0.79 0.32 -0.55 8.40 8.96 1alyA1 ALA 208 HA 0.04 0.18 0.78 -0.75 4.34 4.59 1alyA1 ALA 208 HB3 0.09 0.02 0.04 -0.04 1.41 1.51 1alyA1 ALA 209 H 0.05 0.22 0.17 -0.55 8.40 8.29 1alyA1 ALA 209 HA 0.06 0.34 1.19 -0.75 4.34 5.18 1alyA1 ALA 209 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 1alyA1 ASN 210 H 0.11 0.82 0.28 -0.55 8.53 9.19 1alyA1 ASN 210 HD21 0.11 0.30 0.02 -0.04 7.03 7.42 1alyA1 ASN 210 HD22 0.10 -0.04 -0.06 -0.04 7.74 7.70 1alyA1 ASN 210 HA 0.08 0.11 0.56 -0.75 4.76 4.76 1alyA1 ASN 210 HB2 0.38 -0.04 -0.02 -0.04 2.88 3.16 1alyA1 ASN 210 HB3 0.22 0.10 0.01 -0.04 2.79 3.09 1alyA1 THR 211 H 0.05 0.16 0.09 -0.55 8.28 8.03 1alyA1 THR 211 HA -0.09 0.10 0.94 -0.75 4.39 4.59 1alyA1 THR 211 HB 0.01 0.04 0.00 -0.04 4.32 4.33 1alyA1 THR 211 HG23 0.03 0.04 -0.10 -0.04 1.22 1.14 1alyA1 HIS 212 H -0.13 0.19 0.23 -0.55 8.41 8.15 1alyA1 HIS 212 HA 0.12 0.28 0.95 -0.75 4.63 5.23 1alyA1 HIS 212 HB2 0.06 -0.04 0.04 -0.04 3.26 3.28 1alyA1 HIS 212 HB3 0.08 -0.06 -0.26 -0.04 3.20 2.91 1alyA1 HIS 212 HD2 0.06 0.15 0.17 -0.04 6.97 7.30 1alyA1 HIS 212 HE1 0.18 -0.05 -0.12 -0.04 7.75 7.71 1alyA1 SER 213 H 0.12 0.03 0.03 -0.55 8.46 8.09 1alyA1 SER 213 HA 0.07 -0.03 0.35 -0.75 4.49 4.12 1alyA1 SER 213 HB2 0.03 0.04 -0.01 -0.04 3.95 3.98 1alyA1 SER 213 HB3 0.04 -0.03 -0.10 -0.04 3.93 3.79 1alyA1 SER 214 H 0.07 0.12 -0.02 -0.55 8.46 8.09 1alyA1 SER 214 HA 0.04 -0.16 0.21 -0.75 4.49 3.83 1alyA1 SER 214 HB2 0.03 0.02 0.07 -0.04 3.95 4.03 1alyA1 SER 214 HB3 0.03 0.06 -0.06 -0.04 3.93 3.91 1alyA1 ALA 215 H 0.02 0.10 0.12 -0.55 8.40 8.10 1alyA1 ALA 215 HA 0.02 -0.13 0.34 -0.75 4.34 3.82 1alyA1 ALA 215 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1alyA1 LYS 216 H 0.02 0.45 0.17 -0.55 8.42 8.51 1alyA1 LYS 216 HA 0.01 0.06 0.33 -0.75 4.32 3.96 1alyA1 LYS 216 HB2 0.02 0.05 0.08 -0.04 1.87 1.98 1alyA1 LYS 216 HB3 0.01 0.06 0.16 -0.04 1.79 1.97 1alyA1 LYS 216 HG2 0.02 -0.11 0.17 -0.04 1.46 1.49 1alyA1 LYS 216 HG3 0.02 0.09 0.12 -0.04 1.46 1.66 1alyA1 LYS 216 HD2 0.01 -0.01 0.05 -0.04 1.69 1.69 1alyA1 LYS 216 HD3 0.01 0.02 0.06 -0.04 1.68 1.73 1alyA1 LYS 216 HE2 0.00 0.04 0.08 -0.04 2.99 3.07 1alyA1 LYS 216 HE3 0.01 -0.05 0.03 -0.04 2.99 2.94 1alyA1 PRO 217 HA -0.00 0.05 0.62 -0.51 4.44 4.59 1alyA1 PRO 217 HB2 -0.01 0.05 -0.05 -0.04 2.28 2.24 1alyA1 PRO 217 HB3 -0.00 0.02 0.05 -0.04 2.02 2.04 1alyA1 PRO 217 HG2 -0.01 0.07 0.05 -0.04 2.03 2.10 1alyA1 PRO 217 HG3 -0.01 0.03 0.06 -0.04 2.03 2.08 1alyA1 PRO 217 HD2 -0.00 0.11 0.20 -0.04 3.68 3.94 1alyA1 PRO 217 HD3 -0.00 0.09 0.21 -0.04 3.65 3.90 1alyA1 CYS 218 H -0.01 0.04 0.07 -0.55 8.50 8.05 1alyA1 CYS 218 HA -0.02 -0.01 -0.19 -0.75 4.58 3.62 1alyA1 CYS 218 HB2 -0.02 -0.03 0.00 -0.04 2.97 2.88 1alyA1 CYS 218 HB3 -0.02 0.01 0.05 -0.04 2.97 2.96 1alyA1 GLY 219 H -0.02 0.54 0.02 -0.55 8.43 8.43 1alyA1 GLY 219 HA2 -0.07 0.11 0.84 -0.51 4.01 4.38 1alyA1 GLY 219 HA3 -0.07 0.05 0.37 -0.51 4.01 3.85 1alyA1 GLN 220 H -0.12 0.17 0.26 -0.55 8.47 8.23 1alyA1 GLN 220 HE21 -0.68 -0.01 -0.07 -0.04 6.97 6.17 1alyA1 GLN 220 HE22 -0.37 -0.00 -0.07 -0.04 7.69 7.21 1alyA1 GLN 220 HA -0.33 0.35 1.21 -0.75 4.36 4.83 1alyA1 GLN 220 HB2 -0.18 0.00 0.11 -0.04 2.15 2.04 1alyA1 GLN 220 HB3 -0.20 -0.03 0.13 -0.04 2.02 1.89 1alyA1 GLN 220 HG2 -0.40 0.01 -0.05 -0.04 2.40 1.91 1alyA1 GLN 220 HG3 -0.32 0.06 -0.18 -0.04 2.39 1.91 1alyA1 GLN 221 H -0.70 0.74 0.49 -0.55 8.47 8.45 1alyA1 GLN 221 HE21 0.11 0.41 0.05 -0.04 6.97 7.50 1alyA1 GLN 221 HE22 -0.00 -0.04 0.03 -0.04 7.69 7.63 1alyA1 GLN 221 HA -0.31 0.16 1.02 -0.75 4.36 4.48 1alyA1 GLN 221 HB2 -1.42 0.00 0.05 -0.04 2.15 0.74 1alyA1 GLN 221 HB3 -0.51 0.06 -0.04 -0.04 2.02 1.48 1alyA1 GLN 221 HG2 -0.18 -0.01 0.04 -0.04 2.40 2.21 1alyA1 GLN 221 HG3 -0.26 0.00 -0.22 -0.04 2.39 1.88 1alyA1 SER 222 H -0.15 0.15 0.19 -0.55 8.46 8.11 1alyA1 SER 222 HA -0.06 0.34 1.41 -0.75 4.49 5.43 1alyA1 SER 222 HB2 0.04 -0.03 -0.02 -0.04 3.95 3.90 1alyA1 SER 222 HB3 0.11 0.04 -0.03 -0.04 3.93 4.00 1alyA1 ILE 223 H 0.15 0.63 0.28 -0.55 8.25 8.76 1alyA1 ILE 223 HA 0.16 0.07 0.68 -0.75 4.18 4.33 1alyA1 ILE 223 HB 0.24 0.12 0.14 -0.04 1.89 2.35 1alyA1 ILE 223 HG12 0.19 0.03 -0.10 -0.04 1.49 1.56 1alyA1 ILE 223 HG13 0.29 0.05 -0.45 -0.04 1.21 1.06 1alyA1 ILE 223 HG23 0.15 -0.02 -0.20 -0.04 0.93 0.82 1alyA1 ILE 223 HD13 0.30 -0.01 -0.24 -0.04 0.88 0.89 1alyA1 HIS 224 H 0.19 0.19 0.12 -0.55 8.41 8.37 1alyA1 HIS 224 HA 0.15 0.31 1.06 -0.75 4.63 5.40 1alyA1 HIS 224 HB2 0.11 -0.02 0.02 -0.04 3.26 3.33 1alyA1 HIS 224 HB3 0.10 -0.02 0.11 -0.04 3.20 3.35 1alyA1 HIS 224 HD2 0.13 -0.06 -0.35 -0.04 6.97 6.65 1alyA1 HIS 224 HE1 0.09 -0.04 -0.14 -0.04 7.75 7.62 1alyA1 LEU 225 H -0.32 0.77 0.32 -0.55 8.37 8.60 1alyA1 LEU 225 HA 0.05 0.18 0.94 -0.75 4.35 4.76 1alyA1 LEU 225 HB2 -0.06 -0.06 0.08 -0.04 1.64 1.57 1alyA1 LEU 225 HB3 -0.01 0.00 -0.12 -0.04 1.64 1.47 1alyA1 LEU 225 HG 0.03 -0.02 -0.27 -0.04 1.64 1.33 1alyA1 LEU 225 HD13 -0.03 0.02 -0.32 -0.04 0.93 0.56 1alyA1 LEU 225 HD23 0.04 0.02 -0.25 -0.04 0.89 0.65 1alyA1 GLY 226 H 0.12 0.21 0.15 -0.55 8.43 8.37 1alyA1 GLY 226 HA2 -0.01 0.33 0.68 -0.51 4.01 4.51 1alyA1 GLY 226 HA3 0.20 0.02 0.41 -0.51 4.01 4.13 1alyA1 GLY 227 H -0.16 0.69 0.35 -0.55 8.43 8.77 1alyA1 GLY 227 HA2 0.09 0.06 0.37 -0.51 4.01 4.02 1alyA1 GLY 227 HA3 -0.05 0.07 0.47 -0.51 4.01 4.00 1alyA1 VAL 228 H -0.21 0.15 0.20 -0.55 8.24 7.83 1alyA1 VAL 228 HA -0.02 0.38 1.23 -0.75 4.13 4.98 1alyA1 VAL 228 HB -0.11 -0.02 0.15 -0.04 2.12 2.10 1alyA1 VAL 228 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 1alyA1 VAL 228 HG23 0.13 -0.01 -0.06 -0.04 0.95 0.98 1alyA1 PHE 229 H 0.11 0.64 0.38 -0.55 8.34 8.90 1alyA1 PHE 229 HA 0.04 0.13 0.78 -0.75 4.62 4.81 1alyA1 PHE 229 HB2 0.01 0.00 -0.05 -0.04 3.15 3.07 1alyA1 PHE 229 HB3 0.01 0.07 0.00 -0.04 3.06 3.10 1alyA1 PHE 229 HD2 -0.02 0.02 -0.10 -0.04 7.28 7.14 1alyA1 PHE 229 HE2 -0.03 0.00 -0.09 -0.04 7.38 7.23 1alyA1 PHE 229 HZ -0.01 0.07 -0.14 -0.04 7.32 7.20 1alyA1 GLU 230 H 0.19 0.15 0.15 -0.55 8.60 8.54 1alyA1 GLU 230 HA 0.17 0.23 0.91 -0.75 4.29 4.84 1alyA1 GLU 230 HB2 0.09 -0.05 0.11 -0.04 2.09 2.21 1alyA1 GLU 230 HB3 0.09 0.01 -0.08 -0.04 1.99 1.97 1alyA1 GLU 230 HG2 0.08 -0.05 -0.13 -0.04 2.34 2.19 1alyA1 GLU 230 HG3 0.06 -0.02 -0.05 -0.04 2.34 2.29 1alyA1 LEU 231 H 0.25 0.80 0.37 -0.55 8.37 9.24 1alyA1 LEU 231 HA 0.04 0.24 1.01 -0.75 4.35 4.88 1alyA1 LEU 231 HB2 -0.10 0.03 0.04 -0.04 1.64 1.56 1alyA1 LEU 231 HB3 -0.10 0.05 0.03 -0.04 1.64 1.58 1alyA1 LEU 231 HG 0.02 -0.03 -0.42 -0.04 1.64 1.16 1alyA1 LEU 231 HD13 -0.65 -0.02 -0.14 -0.04 0.93 0.08 1alyA1 LEU 231 HD23 -0.05 0.08 -0.17 -0.04 0.89 0.71 1alyA1 GLN 232 H 0.01 0.23 0.15 -0.55 8.47 8.32 1alyA1 GLN 232 HE21 0.02 -0.03 0.02 -0.04 6.97 6.94 1alyA1 GLN 232 HE22 0.01 0.03 0.01 -0.04 7.69 7.71 1alyA1 GLN 232 HA 0.04 0.07 0.63 -0.75 4.36 4.36 1alyA1 GLN 232 HB2 0.01 0.05 0.11 -0.04 2.15 2.27 1alyA1 GLN 232 HB3 0.01 0.15 0.00 -0.04 2.02 2.14 1alyA1 GLN 232 HG2 0.03 -0.05 -0.05 -0.04 2.40 2.29 1alyA1 GLN 232 HG3 0.02 0.03 -0.00 -0.04 2.39 2.39 1alyA1 PRO 233 HA 0.03 -0.01 0.09 -0.51 4.44 4.04 1alyA1 PRO 233 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 1alyA1 PRO 233 HB3 0.03 0.19 0.01 -0.04 2.02 2.20 1alyA1 PRO 233 HG2 0.02 0.05 0.09 -0.04 2.03 2.15 1alyA1 PRO 233 HG3 0.04 -0.07 0.09 -0.04 2.03 2.05 1alyA1 PRO 233 HD2 0.02 0.11 0.17 -0.04 3.68 3.95 1alyA1 PRO 233 HD3 0.04 0.09 0.22 -0.04 3.65 3.95 1alyA1 GLY 234 H 0.01 0.37 0.28 -0.55 8.43 8.53 1alyA1 GLY 234 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.83 1alyA1 GLY 234 HA3 -0.00 0.06 0.41 -0.51 4.01 3.97 1alyA1 ALA 235 H -0.01 0.35 -0.69 -0.55 8.40 7.50 1alyA1 ALA 235 HA -0.05 0.08 0.32 -0.75 4.34 3.93 1alyA1 ALA 235 HB3 -0.06 0.04 0.04 -0.04 1.41 1.40 1alyA1 SER 236 H 0.02 0.67 0.42 -0.55 8.46 9.02 1alyA1 SER 236 HA -0.04 -0.04 0.35 -0.75 4.49 4.00 1alyA1 SER 236 HB2 0.04 0.00 -0.22 -0.04 3.95 3.73 1alyA1 SER 236 HB3 0.01 0.00 0.08 -0.04 3.93 3.98 1alyA1 VAL 237 H 0.03 0.58 0.26 -0.55 8.24 8.55 1alyA1 VAL 237 HA 0.04 0.32 1.25 -0.75 4.13 4.98 1alyA1 VAL 237 HB 0.06 0.02 0.04 -0.04 2.12 2.20 1alyA1 VAL 237 HG13 -0.11 0.01 -0.20 -0.04 0.97 0.63 1alyA1 VAL 237 HG23 -0.09 -0.01 0.03 -0.04 0.95 0.84 1alyA1 PHE 238 H -0.22 0.71 0.39 -0.55 8.34 8.67 1alyA1 PHE 238 HA 0.16 0.11 0.62 -0.75 4.62 4.75 1alyA1 PHE 238 HB2 0.09 0.08 0.11 -0.04 3.15 3.39 1alyA1 PHE 238 HB3 0.11 0.03 -0.16 -0.04 3.06 3.01 1alyA1 PHE 238 HD2 0.00 -0.01 -0.38 -0.04 7.28 6.85 1alyA1 PHE 238 HE2 -0.02 -0.01 -0.25 -0.04 7.38 7.07 1alyA1 PHE 238 HZ -0.01 0.03 -0.16 -0.04 7.32 7.13 1alyA1 VAL 239 H 0.17 0.28 0.18 -0.55 8.24 8.32 1alyA1 VAL 239 HA -0.19 0.34 1.34 -0.75 4.13 4.87 1alyA1 VAL 239 HB 0.16 -0.04 0.10 -0.04 2.12 2.30 1alyA1 VAL 239 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.76 1alyA1 VAL 239 HG23 -0.82 -0.00 -0.14 -0.04 0.95 -0.06 1alyA1 ASN 240 H -0.08 0.68 0.33 -0.55 8.53 8.92 1alyA1 ASN 240 HD21 0.01 0.02 -0.10 -0.04 7.03 6.92 1alyA1 ASN 240 HD22 -0.03 -0.03 -0.12 -0.04 7.74 7.53 1alyA1 ASN 240 HA 0.04 0.12 0.73 -0.75 4.76 4.90 1alyA1 ASN 240 HB2 -0.01 0.01 0.06 -0.04 2.88 2.90 1alyA1 ASN 240 HB3 -0.07 -0.07 0.04 -0.04 2.79 2.65 1alyA1 VAL 241 H -0.07 0.71 0.27 -0.55 8.24 8.60 1alyA1 VAL 241 HA -0.29 0.31 0.75 -0.75 4.13 4.14 1alyA1 VAL 241 HB -0.64 -0.16 0.06 -0.04 2.12 1.35 1alyA1 VAL 241 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 1alyA1 VAL 241 HG23 -0.06 0.02 -0.18 -0.04 0.95 0.69 1alyA1 THR 242 H -0.58 0.55 0.26 -0.55 8.28 7.96 1alyA1 THR 242 HA -0.18 0.13 0.60 -0.75 4.39 4.20 1alyA1 THR 242 HB -0.14 0.04 0.04 -0.04 4.32 4.21 1alyA1 THR 242 HG23 -0.17 0.05 0.07 -0.04 1.22 1.12 1alyA1 ASP 243 H -0.46 0.04 -0.16 -0.55 8.40 7.28 1alyA1 ASP 243 HA -0.02 0.34 1.08 -0.75 4.63 5.27 1alyA1 ASP 243 HB2 0.32 -0.01 0.05 -0.04 2.71 3.04 1alyA1 ASP 243 HB3 0.14 -0.06 0.08 -0.04 2.70 2.82 1alyA1 PRO 244 HA 0.05 0.07 0.13 -0.51 4.44 4.18 1alyA1 PRO 244 HB2 -0.00 0.03 0.04 -0.04 2.28 2.30 1alyA1 PRO 244 HB3 -0.02 0.06 0.01 -0.04 2.02 2.03 1alyA1 PRO 244 HG2 -0.03 -0.05 0.11 -0.04 2.03 2.01 1alyA1 PRO 244 HG3 -0.05 0.19 0.04 -0.04 2.03 2.17 1alyA1 PRO 244 HD2 -0.02 0.08 0.12 -0.04 3.68 3.82 1alyA1 PRO 244 HD3 -0.07 0.27 -0.53 -0.04 3.65 3.28 1alyA1 SER 245 H 0.02 0.14 -0.06 -0.55 8.46 8.01 1alyA1 SER 245 HA 0.05 0.11 0.41 -0.75 4.49 4.30 1alyA1 SER 245 HB2 0.02 0.00 0.00 -0.04 3.95 3.94 1alyA1 SER 245 HB3 0.02 0.03 0.07 -0.04 3.93 4.02 1alyA1 GLN 246 H 0.08 0.32 -0.40 -0.55 8.47 7.93 1alyA1 GLN 246 HE21 0.01 -0.01 -0.09 -0.04 6.97 6.84 1alyA1 GLN 246 HE22 0.01 0.04 -0.04 -0.04 7.69 7.66 1alyA1 GLN 246 HA 0.06 0.12 0.57 -0.75 4.36 4.36 1alyA1 GLN 246 HB2 0.19 0.17 0.05 -0.04 2.15 2.52 1alyA1 GLN 246 HB3 0.18 -0.11 0.06 -0.04 2.02 2.10 1alyA1 GLN 246 HG2 0.09 -0.08 -0.00 -0.04 2.40 2.37 1alyA1 GLN 246 HG3 0.05 0.11 0.11 -0.04 2.39 2.62 1alyA1 VAL 247 H 0.07 0.47 -0.60 -0.55 8.24 7.63 1alyA1 VAL 247 HA 0.04 0.14 1.01 -0.75 4.13 4.57 1alyA1 VAL 247 HB -0.00 0.06 0.06 -0.04 2.12 2.20 1alyA1 VAL 247 HG13 0.15 0.02 -0.10 -0.04 0.97 1.00 1alyA1 VAL 247 HG23 -0.33 -0.01 -0.16 -0.04 0.95 0.40 1alyA1 SER 248 H -0.08 0.65 0.43 -0.55 8.46 8.92 1alyA1 SER 248 HA -0.08 0.08 0.80 -0.75 4.49 4.54 1alyA1 SER 248 HB2 -0.22 -0.00 -0.08 -0.04 3.95 3.60 1alyA1 SER 248 HB3 -0.30 -0.05 -0.07 -0.04 3.93 3.46 1alyA1 HIS 249 H 0.06 0.27 0.17 -0.55 8.41 8.37 1alyA1 HIS 249 HA 0.12 0.13 0.75 -0.75 4.63 4.87 1alyA1 HIS 249 HB2 0.04 0.05 0.16 -0.04 3.26 3.48 1alyA1 HIS 249 HB3 0.05 0.03 0.13 -0.04 3.20 3.36 1alyA1 HIS 249 HD2 0.00 0.16 0.04 -0.04 6.97 7.12 1alyA1 HIS 249 HE1 -0.20 0.05 -0.32 -0.04 7.75 7.24 1alyA1 GLY 250 H 0.34 0.21 -0.52 -0.55 8.43 7.91 1alyA1 GLY 250 HA2 0.26 -0.04 0.08 -0.51 4.01 3.80 1alyA1 GLY 250 HA3 0.20 -0.04 0.21 -0.51 4.01 3.87 1alyA1 THR 251 H 0.08 0.10 0.11 -0.55 8.28 8.01 1alyA1 THR 251 HA 0.10 0.00 0.43 -0.75 4.39 4.17 1alyA1 THR 251 HB 0.10 0.01 0.15 -0.04 4.32 4.54 1alyA1 THR 251 HG23 0.06 0.04 0.11 -0.04 1.22 1.39 1alyA1 GLY 252 H 0.12 0.17 0.13 -0.55 8.43 8.30 1alyA1 GLY 252 HA2 0.13 0.06 0.31 -0.51 4.01 3.99 1alyA1 GLY 252 HA3 -0.07 0.17 0.36 -0.51 4.01 3.96 1alyA1 PHE 253 H 0.14 -0.07 -0.30 -0.55 8.34 7.56 1alyA1 PHE 253 HA 0.10 0.17 0.19 -0.75 4.62 4.33 1alyA1 PHE 253 HB2 0.07 -0.21 0.07 -0.04 3.15 3.04 1alyA1 PHE 253 HB3 0.05 0.07 -0.00 -0.04 3.06 3.14 1alyA1 PHE 253 HD2 0.05 0.01 -0.11 -0.04 7.28 7.19 1alyA1 PHE 253 HE2 0.02 0.01 -0.10 -0.04 7.38 7.27 1alyA1 PHE 253 HZ 0.01 -0.00 -0.06 -0.04 7.32 7.22 1alyA1 THR 254 H 0.30 -0.06 0.00 -0.55 8.28 7.98 1alyA1 THR 254 HA 0.31 0.37 1.06 -0.75 4.39 5.38 1alyA1 THR 254 HB 0.14 -0.09 0.17 -0.04 4.32 4.50 1alyA1 THR 254 HG23 0.18 0.02 0.04 -0.04 1.22 1.42 1alyA1 SER 255 H 0.40 0.57 0.40 -0.55 8.46 9.28 1alyA1 SER 255 HA 0.40 0.16 0.89 -0.75 4.49 5.18 1alyA1 SER 255 HB2 0.05 0.12 0.14 -0.04 3.95 4.22 1alyA1 SER 255 HB3 0.34 -0.06 -0.42 -0.04 3.93 3.74 1alyA1 PHE 256 H -0.35 0.56 0.32 -0.55 8.34 8.31 1alyA1 PHE 256 HA -0.52 0.20 0.95 -0.75 4.62 4.50 1alyA1 PHE 256 HB2 -1.82 0.07 -0.38 -0.04 3.15 0.97 1alyA1 PHE 256 HB3 -1.93 -0.05 -0.10 -0.04 3.06 0.93 1alyA1 PHE 256 HD2 -1.45 0.12 -0.02 -0.04 7.28 5.88 1alyA1 PHE 256 HE2 -0.20 0.02 -0.10 -0.04 7.38 7.07 1alyA1 PHE 256 HZ -0.12 0.05 -0.53 -0.04 7.32 6.68 1alyA1 GLY 257 H -0.68 0.75 0.40 -0.55 8.43 8.36 1alyA1 GLY 257 HA2 -0.69 -0.02 0.19 -0.51 4.01 2.97 1alyA1 GLY 257 HA3 -0.41 0.20 0.60 -0.51 4.01 3.90 1alyA1 LEU 258 H -0.11 0.60 0.40 -0.55 8.37 8.71 1alyA1 LEU 258 HA 0.05 0.28 0.87 -0.75 4.35 4.79 1alyA1 LEU 258 HB2 0.05 0.04 -0.01 -0.04 1.64 1.67 1alyA1 LEU 258 HB3 -0.19 0.06 -0.09 -0.04 1.64 1.38 1alyA1 LEU 258 HG -0.23 -0.11 -0.18 -0.04 1.64 1.09 1alyA1 LEU 258 HD13 0.05 -0.02 -0.34 -0.04 0.93 0.57 1alyA1 LEU 258 HD23 -0.29 0.00 -0.20 -0.04 0.89 0.35 1alyA1 LEU 259 H 0.27 0.74 0.35 -0.55 8.37 9.18 1alyA1 LEU 259 HA 0.17 0.21 0.73 -0.75 4.35 4.70 1alyA1 LEU 259 HB2 0.10 0.09 0.05 -0.04 1.64 1.83 1alyA1 LEU 259 HB3 0.16 0.04 0.11 -0.04 1.64 1.91 1alyA1 LEU 259 HG 0.34 -0.02 0.18 -0.04 1.64 2.09 1alyA1 LEU 259 HD13 0.10 -0.01 -0.16 -0.04 0.93 0.82 1alyA1 LEU 259 HD23 0.22 0.00 -0.11 -0.04 0.89 0.96 1alyA1 LYS 260 H 0.08 0.65 0.30 -0.55 8.42 8.90 1alyA1 LYS 260 HA -0.51 0.04 0.96 -0.75 4.32 4.07 1alyA1 LYS 260 HB2 -0.21 -0.05 0.17 -0.04 1.87 1.74 1alyA1 LYS 260 HB3 -0.16 -0.07 0.17 -0.04 1.79 1.69 1alyA1 LYS 260 HG2 -0.40 0.24 -0.00 -0.04 1.46 1.26 1alyA1 LYS 260 HG3 -1.46 0.00 -0.04 -0.04 1.46 -0.08 1alyA1 LYS 260 HD2 -0.15 -0.08 -0.05 -0.04 1.69 1.37 1alyA1 LYS 260 HD3 -0.14 -0.02 -0.02 -0.04 1.68 1.46 1alyA1 LYS 260 HE2 -0.14 0.02 -0.35 -0.04 2.99 2.48 1alyA1 LYS 260 HE3 -0.03 -0.07 -0.10 -0.04 2.99 2.75 1alyA1 LEU 261 H -0.26 0.58 0.38 -0.55 8.37 8.53 1alyA1 LEU 261 HA -0.04 0.40 1.23 -0.75 4.35 5.19 1alyA1 LEU 261 HB2 -0.03 -0.01 0.07 -0.04 1.64 1.62 1alyA1 LEU 261 HB3 -0.01 0.02 0.05 -0.04 1.64 1.66 1alyA1 LEU 261 HG -0.04 0.18 -0.14 -0.04 1.64 1.60 1alyA1 LEU 261 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1alyA1 LEU 261 HD23 0.10 -0.01 -0.21 -0.04 0.89 0.74