============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 6 1.040 19.733 -2.365 -1.702 -99.200 -91.000 TRP6 6 1.020 19.863 -0.146 -1.348 -99.200 -91.000 PHE 7 1.000 16.501 4.758 -4.417 -99.200 -91.000 HIS 8 0.900 12.258 -1.454 -5.830 -99.200 -91.000 PHE 28 1.000 16.794 -5.092 1.754 -99.200 -91.000 HIS 36 0.900 7.203 13.830 6.129 -99.200 -91.000 TYR 40 0.840 16.392 8.364 0.262 -99.200 -91.000 PHE 46 1.000 10.033 -10.596 11.786 -99.200 -91.000 HIS 52 0.900 5.530 0.604 5.266 -99.200 -91.000 TYR 53 0.840 10.949 -0.703 10.843 -99.200 -91.000 HIS 57 0.900 18.413 13.391 4.361 -99.200 -91.000 HIS 61 0.900 20.504 8.664 4.863 -99.200 -91.000 PHE 69 1.000 22.004 9.880 14.283 -99.200 -91.000 PHE 70 1.000 23.832 3.309 9.302 -99.200 -91.000 HIS 79 0.900 23.791 -1.087 11.102 -99.200 -91.000 TYR 80 0.840 19.437 -0.700 10.631 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jwoA1 LEU 117 HA -0.73 0.01 0.07 -0.75 4.35 2.95 1jwoA1 LEU 117 HB2 -0.13 0.03 0.09 -0.04 1.64 1.59 1jwoA1 LEU 117 HB3 -0.17 -0.19 0.18 -0.04 1.64 1.42 1jwoA1 LEU 117 HG -0.18 -0.04 0.04 -0.04 1.64 1.42 1jwoA1 LEU 117 HD13 -0.06 0.02 0.01 -0.04 0.93 0.85 1jwoA1 LEU 117 HD23 -1.05 0.00 -0.03 -0.04 0.89 -0.23 1jwoA1 SER 118 H -0.10 0.13 0.10 -0.55 8.46 8.04 1jwoA1 SER 118 HA 0.15 0.06 0.30 -0.75 4.49 4.24 1jwoA1 SER 118 HB2 0.07 0.00 0.11 -0.04 3.95 4.09 1jwoA1 SER 118 HB3 0.00 -0.04 0.12 -0.04 3.93 3.96 1jwoA1 LEU 119 H -0.09 0.03 -0.32 -0.55 8.37 7.44 1jwoA1 LEU 119 HA -0.08 0.30 1.05 -0.75 4.35 4.88 1jwoA1 LEU 119 HB2 -0.08 0.00 0.20 -0.04 1.64 1.72 1jwoA1 LEU 119 HB3 -0.05 0.00 0.06 -0.04 1.64 1.61 1jwoA1 LEU 119 HG -0.05 -0.05 -0.01 -0.04 1.64 1.48 1jwoA1 LEU 119 HD13 -0.09 0.04 -0.05 -0.04 0.93 0.80 1jwoA1 LEU 119 HD23 -0.03 0.00 -0.00 -0.04 0.89 0.81 1jwoA1 MET 120 H -0.25 1.09 -0.16 -0.55 8.47 8.61 1jwoA1 MET 120 HA -0.43 0.17 0.89 -0.75 4.52 4.40 1jwoA1 MET 120 HB2 -1.21 0.01 0.12 -0.04 2.15 1.03 1jwoA1 MET 120 HB3 -1.90 -0.12 -0.01 -0.04 2.03 -0.05 1jwoA1 MET 120 HG2 -0.33 0.07 -0.02 -0.04 2.63 2.31 1jwoA1 MET 120 HG3 -0.33 -0.11 -0.01 -0.04 2.56 2.07 1jwoA1 MET 120 HE3 -0.03 -0.01 -0.00 -0.04 2.10 2.02 1jwoA1 PRO 121 HA -0.14 0.06 0.19 -0.51 4.44 4.03 1jwoA1 PRO 121 HB2 -0.06 0.09 -0.30 -0.04 2.28 1.97 1jwoA1 PRO 121 HB3 -0.08 0.02 0.00 -0.04 2.02 1.92 1jwoA1 PRO 121 HG2 -0.11 0.03 0.05 -0.04 2.03 1.95 1jwoA1 PRO 121 HG3 -0.11 0.07 0.09 -0.04 2.03 2.03 1jwoA1 PRO 121 HD2 -0.67 0.03 0.15 -0.04 3.68 3.15 1jwoA1 PRO 121 HD3 -0.29 0.34 0.41 -0.04 3.65 4.06 1jwoA1 TRP 122 H -0.50 0.03 -0.11 -0.55 7.97 6.84 1jwoA1 TRP 122 HA 0.09 0.39 0.79 -0.75 4.62 5.15 1jwoA1 TRP 122 HB2 0.12 -0.13 0.05 -0.04 3.23 3.22 1jwoA1 TRP 122 HB3 -0.19 0.06 0.10 -0.04 3.23 3.16 1jwoA1 TRP 122 HD1 0.13 0.09 -0.04 -0.04 7.22 7.36 1jwoA1 TRP 122 HE1 0.10 0.01 -0.07 -0.04 10.20 10.19 1jwoA1 TRP 122 HE3 0.25 -0.03 -0.45 -0.04 7.59 7.31 1jwoA1 TRP 122 HZ2 -0.00 -0.06 -0.07 -0.04 7.44 7.27 1jwoA1 TRP 122 HZ3 0.05 -0.05 -0.14 -0.04 7.13 6.95 1jwoA1 TRP 122 HH2 -0.10 -0.10 -0.19 -0.04 7.19 6.76 1jwoA1 PHE 123 H -0.05 0.79 -0.05 -0.55 8.34 8.47 1jwoA1 PHE 123 HA 0.37 0.07 0.79 -0.75 4.62 5.10 1jwoA1 PHE 123 HB2 -0.22 -0.05 0.07 -0.04 3.15 2.91 1jwoA1 PHE 123 HB3 -0.10 0.17 0.15 -0.04 3.06 3.24 1jwoA1 PHE 123 HD2 0.18 0.03 -0.12 -0.04 7.28 7.33 1jwoA1 PHE 123 HE2 0.26 -0.02 -0.12 -0.04 7.38 7.46 1jwoA1 PHE 123 HZ 0.40 0.00 -0.06 -0.04 7.32 7.63 1jwoA1 HIS 124 H 0.08 0.61 0.36 -0.55 8.41 8.92 1jwoA1 HIS 124 HA -0.10 0.11 0.57 -0.75 4.63 4.45 1jwoA1 HIS 124 HB2 -0.09 0.02 -0.00 -0.04 3.26 3.16 1jwoA1 HIS 124 HB3 -0.07 -0.07 0.03 -0.04 3.20 3.05 1jwoA1 HIS 124 HD2 -0.03 -0.10 -0.10 -0.04 6.97 6.69 1jwoA1 HIS 124 HE1 0.01 0.52 0.05 -0.04 7.75 8.29 1jwoA1 GLY 125 H -1.16 0.10 -0.06 -0.55 8.43 6.76 1jwoA1 GLY 125 HA2 -0.64 -0.04 0.37 -0.51 4.01 3.19 1jwoA1 GLY 125 HA3 -0.21 0.03 0.57 -0.51 4.01 3.89 1jwoA1 LYS 126 H -0.05 0.19 0.21 -0.55 8.42 8.21 1jwoA1 LYS 126 HA -0.01 0.19 0.57 -0.75 4.32 4.32 1jwoA1 LYS 126 HB2 -0.00 -0.03 0.20 -0.04 1.87 2.00 1jwoA1 LYS 126 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 1jwoA1 LYS 126 HG2 0.01 0.02 -0.10 -0.04 1.46 1.35 1jwoA1 LYS 126 HG3 0.01 -0.01 -0.12 -0.04 1.46 1.30 1jwoA1 LYS 126 HD2 0.03 -0.03 0.00 -0.04 1.69 1.64 1jwoA1 LYS 126 HD3 0.01 0.00 0.02 -0.04 1.68 1.68 1jwoA1 LYS 126 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.94 1jwoA1 LYS 126 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1jwoA1 ILE 127 H -0.01 0.52 0.18 -0.55 8.25 8.39 1jwoA1 ILE 127 HA 0.01 0.01 0.66 -0.75 4.18 4.09 1jwoA1 ILE 127 HB 0.01 -0.08 0.05 -0.04 1.89 1.84 1jwoA1 ILE 127 HG12 0.01 0.04 -0.19 -0.04 1.49 1.31 1jwoA1 ILE 127 HG13 -0.00 0.06 -0.18 -0.04 1.21 1.04 1jwoA1 ILE 127 HG23 0.02 0.03 -0.30 -0.04 0.93 0.64 1jwoA1 ILE 127 HD13 0.02 -0.00 -0.20 -0.04 0.88 0.66 1jwoA1 SER 128 H 0.01 0.10 0.11 -0.55 8.46 8.13 1jwoA1 SER 128 HA 0.02 0.10 0.41 -0.75 4.49 4.27 1jwoA1 SER 128 HB2 0.02 -0.06 0.13 -0.04 3.95 4.00 1jwoA1 SER 128 HB3 0.01 0.15 0.13 -0.04 3.93 4.18 1jwoA1 GLY 129 H 0.04 0.18 0.16 -0.55 8.43 8.26 1jwoA1 GLY 129 HA2 0.03 0.21 0.40 -0.51 4.01 4.14 1jwoA1 GLY 129 HA3 0.09 0.09 0.30 -0.51 4.01 3.97 1jwoA1 GLN 130 H 0.03 0.01 -0.23 -0.55 8.47 7.73 1jwoA1 GLN 130 HA 0.02 0.13 0.25 -0.75 4.36 4.00 1jwoA1 GLN 130 HB2 0.02 -0.03 0.08 -0.04 2.15 2.17 1jwoA1 GLN 130 HB3 0.01 -0.10 -0.04 -0.04 2.02 1.86 1jwoA1 GLN 130 HG2 0.01 0.06 -0.18 -0.04 2.40 2.25 1jwoA1 GLN 130 HG3 0.01 0.03 -0.01 -0.04 2.39 2.38 1jwoA1 GLN 130 HE21 0.01 0.03 -0.02 -0.04 6.97 6.94 1jwoA1 GLN 130 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1jwoA1 GLU 131 H 0.01 -0.02 -0.23 -0.55 8.60 7.82 1jwoA1 GLU 131 HA 0.00 0.09 0.80 -0.75 4.29 4.43 1jwoA1 GLU 131 HB2 0.01 -0.07 0.04 -0.04 2.09 2.02 1jwoA1 GLU 131 HB3 0.01 0.08 -0.28 -0.04 1.99 1.76 1jwoA1 GLU 131 HG2 0.02 0.06 0.00 -0.04 2.34 2.38 1jwoA1 GLU 131 HG3 0.01 0.01 0.11 -0.04 2.34 2.43 1jwoA1 ALA 132 H -0.01 0.42 -0.78 -0.55 8.40 7.49 1jwoA1 ALA 132 HA -0.07 0.02 0.09 -0.75 4.34 3.64 1jwoA1 ALA 132 HB3 -0.10 0.03 -0.07 -0.04 1.41 1.22 1jwoA1 VAL 133 H -0.02 0.51 0.04 -0.55 8.24 8.23 1jwoA1 VAL 133 HA -0.04 0.06 0.43 -0.75 4.13 3.82 1jwoA1 VAL 133 HB 0.02 -0.00 0.08 -0.04 2.12 2.17 1jwoA1 VAL 133 HG13 0.01 0.01 -0.11 -0.04 0.97 0.83 1jwoA1 VAL 133 HG23 0.06 -0.01 -0.03 -0.04 0.95 0.93 1jwoA1 GLN 134 H -0.01 0.21 -0.56 -0.55 8.47 7.56 1jwoA1 GLN 134 HA -0.01 0.10 0.27 -0.75 4.36 3.97 1jwoA1 GLN 134 HB2 -0.00 0.19 0.11 -0.04 2.15 2.40 1jwoA1 GLN 134 HB3 -0.00 -0.03 -0.08 -0.04 2.02 1.86 1jwoA1 GLN 134 HG2 -0.00 0.01 -0.09 -0.04 2.40 2.28 1jwoA1 GLN 134 HG3 0.00 0.01 -0.03 -0.04 2.39 2.33 1jwoA1 GLN 134 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.86 1jwoA1 GLN 134 HE22 0.00 0.03 -0.04 -0.04 7.69 7.64 1jwoA1 GLN 135 H -0.02 0.42 0.02 -0.55 8.47 8.35 1jwoA1 GLN 135 HA 0.00 -0.00 0.45 -0.75 4.36 4.06 1jwoA1 GLN 135 HB2 -0.06 0.05 0.04 -0.04 2.15 2.15 1jwoA1 GLN 135 HB3 -0.02 -0.00 -0.15 -0.04 2.02 1.80 1jwoA1 GLN 135 HG2 0.02 0.02 0.01 -0.04 2.40 2.40 1jwoA1 GLN 135 HG3 0.04 -0.05 -0.11 -0.04 2.39 2.23 1jwoA1 GLN 135 HE21 0.04 -0.01 -0.05 -0.04 6.97 6.91 1jwoA1 GLN 135 HE22 0.03 -0.05 -0.04 -0.04 7.69 7.59 1jwoA1 LEU 136 H -0.04 0.36 -0.68 -0.55 8.37 7.46 1jwoA1 LEU 136 HA -0.03 0.04 0.14 -0.75 4.35 3.75 1jwoA1 LEU 136 HB2 -0.05 0.19 0.05 -0.04 1.64 1.79 1jwoA1 LEU 136 HB3 -0.03 -0.09 0.09 -0.04 1.64 1.57 1jwoA1 LEU 136 HG -0.10 0.04 -0.12 -0.04 1.64 1.42 1jwoA1 LEU 136 HD13 -0.06 -0.00 -0.21 -0.04 0.93 0.62 1jwoA1 LEU 136 HD23 -0.08 -0.03 -0.28 -0.04 0.89 0.46 1jwoA1 GLN 137 H -0.01 0.37 -0.88 -0.55 8.47 7.40 1jwoA1 GLN 137 HA -0.01 0.26 0.05 -0.75 4.36 3.91 1jwoA1 GLN 137 HB2 -0.01 0.16 0.04 -0.04 2.15 2.30 1jwoA1 GLN 137 HB3 -0.00 -0.06 -0.03 -0.04 2.02 1.89 1jwoA1 GLN 137 HG2 -0.00 -0.09 -0.09 -0.04 2.40 2.18 1jwoA1 GLN 137 HG3 -0.00 -0.08 -0.00 -0.04 2.39 2.26 1jwoA1 GLN 137 HE21 -0.00 -0.06 -0.12 -0.04 6.97 6.75 1jwoA1 GLN 137 HE22 -0.01 0.21 -0.16 -0.04 7.69 7.70 1jwoA1 PRO 138 HA -0.00 0.09 0.75 -0.51 4.44 4.78 1jwoA1 PRO 138 HB2 0.00 0.01 0.17 -0.04 2.28 2.42 1jwoA1 PRO 138 HB3 -0.00 -0.03 0.14 -0.04 2.02 2.09 1jwoA1 PRO 138 HG2 0.00 -0.00 0.08 -0.04 2.03 2.06 1jwoA1 PRO 138 HG3 -0.00 -0.01 0.05 -0.04 2.03 2.03 1jwoA1 PRO 138 HD2 -0.00 0.13 0.07 -0.04 3.68 3.84 1jwoA1 PRO 138 HD3 -0.00 0.08 0.05 -0.04 3.65 3.74 1jwoA1 PRO 139 HA 0.00 0.13 0.32 -0.51 4.44 4.38 1jwoA1 PRO 139 HB2 -0.01 -0.07 -0.21 -0.04 2.28 1.96 1jwoA1 PRO 139 HB3 -0.00 -0.09 0.01 -0.04 2.02 1.89 1jwoA1 PRO 139 HG2 -0.01 -0.06 0.06 -0.04 2.03 1.98 1jwoA1 PRO 139 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 1jwoA1 PRO 139 HD2 -0.00 -0.01 0.38 -0.04 3.68 4.00 1jwoA1 PRO 139 HD3 -0.00 0.36 0.12 -0.04 3.65 4.09 1jwoA1 GLU 140 H 0.02 0.04 -0.11 -0.55 8.60 8.01 1jwoA1 GLU 140 HA 0.02 -0.02 0.58 -0.75 4.29 4.12 1jwoA1 GLU 140 HB2 0.01 0.30 -0.33 -0.04 2.09 2.04 1jwoA1 GLU 140 HB3 0.02 0.03 -0.10 -0.04 1.99 1.90 1jwoA1 GLU 140 HG2 0.03 -0.02 -0.18 -0.04 2.34 2.13 1jwoA1 GLU 140 HG3 0.02 -0.04 -0.00 -0.04 2.34 2.28 1jwoA1 ASP 141 H 0.05 0.10 0.12 -0.55 8.40 8.12 1jwoA1 ASP 141 HA 0.15 0.12 0.56 -0.75 4.63 4.71 1jwoA1 ASP 141 HB2 0.08 0.02 0.19 -0.04 2.71 2.96 1jwoA1 ASP 141 HB3 0.18 0.09 0.07 -0.04 2.70 2.99 1jwoA1 GLY 142 H 0.14 0.47 0.34 -0.55 8.43 8.84 1jwoA1 GLY 142 HA2 0.10 0.01 0.23 -0.51 4.01 3.84 1jwoA1 GLY 142 HA3 0.11 0.18 0.49 -0.51 4.01 4.28 1jwoA1 LEU 143 H 0.09 0.45 -0.15 -0.55 8.37 8.22 1jwoA1 LEU 143 HA 0.02 0.24 0.66 -0.75 4.35 4.51 1jwoA1 LEU 143 HB2 0.03 0.46 0.26 -0.04 1.64 2.36 1jwoA1 LEU 143 HB3 0.01 -0.11 0.10 -0.04 1.64 1.61 1jwoA1 LEU 143 HG 0.00 -0.04 -0.00 -0.04 1.64 1.56 1jwoA1 LEU 143 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.76 1jwoA1 LEU 143 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.74 1jwoA1 PHE 144 H -0.29 0.46 0.36 -0.55 8.34 8.32 1jwoA1 PHE 144 HA -0.06 0.38 1.03 -0.75 4.62 5.21 1jwoA1 PHE 144 HB2 -0.09 -0.04 0.05 -0.04 3.15 3.03 1jwoA1 PHE 144 HB3 -0.06 -0.05 -0.23 -0.04 3.06 2.67 1jwoA1 PHE 144 HD2 -0.10 0.16 -0.13 -0.04 7.28 7.17 1jwoA1 PHE 144 HE2 -0.44 -0.01 -0.31 -0.04 7.38 6.58 1jwoA1 PHE 144 HZ -0.10 0.01 -0.20 -0.04 7.32 6.99 1jwoA1 LEU 145 H 0.10 0.41 0.42 -0.55 8.37 8.76 1jwoA1 LEU 145 HA 0.11 0.13 0.64 -0.75 4.35 4.48 1jwoA1 LEU 145 HB2 -0.54 0.05 0.12 -0.04 1.64 1.23 1jwoA1 LEU 145 HB3 -0.34 0.13 0.10 -0.04 1.64 1.48 1jwoA1 LEU 145 HG -0.16 -0.02 -0.12 -0.04 1.64 1.30 1jwoA1 LEU 145 HD13 -0.18 -0.04 -0.32 -0.04 0.93 0.35 1jwoA1 LEU 145 HD23 -0.36 0.02 -0.16 -0.04 0.89 0.34 1jwoA1 VAL 146 H 0.36 0.76 0.39 -0.55 8.24 9.20 1jwoA1 VAL 146 HA 0.15 0.25 1.28 -0.75 4.13 5.06 1jwoA1 VAL 146 HB 0.74 0.02 -0.06 -0.04 2.12 2.78 1jwoA1 VAL 146 HG13 0.44 -0.04 -0.20 -0.04 0.97 1.14 1jwoA1 VAL 146 HG23 0.03 -0.02 -0.24 -0.04 0.95 0.68 1jwoA1 ARG 147 H 0.14 0.80 0.40 -0.55 8.46 9.25 1jwoA1 ARG 147 HA -0.11 0.08 1.10 -0.75 4.34 4.65 1jwoA1 ARG 147 HB2 -0.01 0.28 0.18 -0.04 1.90 2.32 1jwoA1 ARG 147 HB3 -0.02 -0.07 -0.11 -0.04 1.80 1.56 1jwoA1 ARG 147 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.61 1jwoA1 ARG 147 HG3 0.06 -0.15 0.00 -0.04 1.67 1.54 1jwoA1 ARG 147 HD2 0.02 0.35 -0.08 -0.04 3.22 3.47 1jwoA1 ARG 147 HD3 -0.01 -0.02 -0.18 -0.04 3.22 2.97 1jwoA1 GLU 148 H -0.01 0.25 0.07 -0.55 8.60 8.36 1jwoA1 GLU 148 HA -0.02 0.09 0.62 -0.75 4.29 4.22 1jwoA1 GLU 148 HB2 0.01 -0.02 -0.11 -0.04 2.09 1.93 1jwoA1 GLU 148 HB3 -0.06 0.06 0.04 -0.04 1.99 1.99 1jwoA1 GLU 148 HG2 0.34 -0.01 -0.03 -0.04 2.34 2.60 1jwoA1 GLU 148 HG3 0.06 -0.13 -0.07 -0.04 2.34 2.16 1jwoA1 SER 149 H -0.06 0.74 0.23 -0.55 8.46 8.81 1jwoA1 SER 149 HA 0.04 0.05 0.58 -0.75 4.49 4.41 1jwoA1 SER 149 HB2 0.06 -0.02 -0.10 -0.04 3.95 3.85 1jwoA1 SER 149 HB3 0.02 0.10 -0.21 -0.04 3.93 3.81 1jwoA1 ALA 150 H 0.06 -0.01 0.08 -0.55 8.40 7.99 1jwoA1 ALA 150 HA 0.02 0.20 0.60 -0.75 4.34 4.40 1jwoA1 ALA 150 HB3 0.02 0.01 -0.00 -0.04 1.41 1.40 1jwoA1 ARG 151 H 0.07 0.02 0.11 -0.55 8.46 8.10 1jwoA1 ARG 151 HA -0.06 0.10 0.45 -0.75 4.34 4.08 1jwoA1 ARG 151 HB2 0.11 -0.07 0.14 -0.04 1.90 2.04 1jwoA1 ARG 151 HB3 -0.26 0.07 0.02 -0.04 1.80 1.59 1jwoA1 ARG 151 HG2 -0.07 0.00 0.06 -0.04 1.67 1.62 1jwoA1 ARG 151 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 1jwoA1 ARG 151 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 1jwoA1 ARG 151 HD3 0.04 -0.05 0.06 -0.04 3.22 3.22 1jwoA1 HIS 152 H 0.33 -0.05 -0.32 -0.55 8.41 7.83 1jwoA1 HIS 152 HA 0.00 0.44 1.31 -0.75 4.63 5.63 1jwoA1 HIS 152 HB2 0.03 -0.05 0.07 -0.04 3.26 3.26 1jwoA1 HIS 152 HB3 0.02 0.08 0.01 -0.04 3.20 3.27 1jwoA1 HIS 152 HD2 0.02 0.04 -0.04 -0.04 6.97 6.95 1jwoA1 HIS 152 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.66 1jwoA1 PRO 153 HA 0.01 0.10 0.38 -0.51 4.44 4.41 1jwoA1 PRO 153 HB2 0.00 0.00 0.05 -0.04 2.28 2.29 1jwoA1 PRO 153 HB3 0.00 -0.01 0.10 -0.04 2.02 2.08 1jwoA1 PRO 153 HG2 -0.00 -0.00 0.06 -0.04 2.03 2.05 1jwoA1 PRO 153 HG3 0.01 0.16 0.01 -0.04 2.03 2.16 1jwoA1 PRO 153 HD2 0.02 0.05 0.16 -0.04 3.68 3.87 1jwoA1 PRO 153 HD3 0.00 0.46 -0.04 -0.04 3.65 4.04 1jwoA1 GLY 154 H -0.03 0.15 0.17 -0.55 8.43 8.17 1jwoA1 GLY 154 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.81 1jwoA1 GLY 154 HA3 -0.06 0.11 0.58 -0.51 4.01 4.14 1jwoA1 ASP 155 H -0.05 0.21 -0.16 -0.55 8.40 7.86 1jwoA1 ASP 155 HA 0.17 0.14 0.60 -0.75 4.63 4.79 1jwoA1 ASP 155 HB2 0.06 0.47 0.08 -0.04 2.71 3.28 1jwoA1 ASP 155 HB3 0.03 -0.10 0.00 -0.04 2.70 2.59 1jwoA1 TYR 156 H 0.25 0.32 0.29 -0.55 8.29 8.60 1jwoA1 TYR 156 HA 0.14 0.18 1.06 -0.75 4.56 5.19 1jwoA1 TYR 156 HB2 0.09 -0.04 0.07 -0.04 3.06 3.14 1jwoA1 TYR 156 HB3 0.16 0.03 0.04 -0.04 2.98 3.17 1jwoA1 TYR 156 HD2 0.33 0.02 -0.15 -0.04 7.15 7.31 1jwoA1 TYR 156 HE2 0.36 0.01 -0.07 -0.04 6.85 7.11 1jwoA1 VAL 157 H 0.23 0.86 0.34 -0.55 8.24 9.12 1jwoA1 VAL 157 HA 0.10 0.26 0.77 -0.75 4.13 4.50 1jwoA1 VAL 157 HB 0.08 0.02 0.05 -0.04 2.12 2.23 1jwoA1 VAL 157 HG13 0.12 0.01 -0.20 -0.04 0.97 0.85 1jwoA1 VAL 157 HG23 0.08 -0.01 -0.15 -0.04 0.95 0.82 1jwoA1 LEU 158 H 0.05 0.44 0.19 -0.55 8.37 8.51 1jwoA1 LEU 158 HA 0.04 0.23 1.01 -0.75 4.35 4.88 1jwoA1 LEU 158 HB2 -0.08 -0.06 0.03 -0.04 1.64 1.49 1jwoA1 LEU 158 HB3 -0.04 0.02 0.15 -0.04 1.64 1.73 1jwoA1 LEU 158 HG -0.06 0.03 -0.34 -0.04 1.64 1.24 1jwoA1 LEU 158 HD13 -0.16 0.04 -0.10 -0.04 0.93 0.67 1jwoA1 LEU 158 HD23 -0.26 -0.01 -0.09 -0.04 0.89 0.49 1jwoA1 CYS 159 H -0.02 0.64 0.37 -0.55 8.50 8.96 1jwoA1 CYS 159 HA -0.23 0.31 1.36 -0.75 4.58 5.27 1jwoA1 CYS 159 HB2 -0.14 -0.02 0.11 -0.04 2.97 2.88 1jwoA1 CYS 159 HB3 -0.25 0.05 -0.12 -0.04 2.97 2.61 1jwoA1 VAL 160 H -0.16 0.62 0.31 -0.55 8.24 8.47 1jwoA1 VAL 160 HA 0.03 0.38 1.31 -0.75 4.13 5.09 1jwoA1 VAL 160 HB -0.01 -0.12 -0.09 -0.04 2.12 1.86 1jwoA1 VAL 160 HG13 0.05 0.04 -0.29 -0.04 0.97 0.74 1jwoA1 VAL 160 HG23 0.01 0.01 -0.28 -0.04 0.95 0.65 1jwoA1 SER 161 H 0.05 0.66 0.27 -0.55 8.46 8.89 1jwoA1 SER 161 HA 0.04 0.29 0.84 -0.75 4.49 4.91 1jwoA1 SER 161 HB2 0.02 0.19 0.18 -0.04 3.95 4.30 1jwoA1 SER 161 HB3 0.07 -0.07 0.09 -0.04 3.93 3.97 1jwoA1 PHE 162 H 0.11 0.73 0.13 -0.55 8.34 8.75 1jwoA1 PHE 162 HA 0.01 -0.03 0.63 -0.75 4.62 4.48 1jwoA1 PHE 162 HB2 0.02 0.05 -0.28 -0.04 3.15 2.91 1jwoA1 PHE 162 HB3 0.02 -0.00 -0.06 -0.04 3.06 2.97 1jwoA1 PHE 162 HD2 0.02 -0.02 -0.01 -0.04 7.28 7.23 1jwoA1 PHE 162 HE2 0.02 0.00 -0.01 -0.04 7.38 7.35 1jwoA1 PHE 162 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 1jwoA1 GLY 163 H -0.37 0.13 0.13 -0.55 8.43 7.77 1jwoA1 GLY 163 HA2 -0.26 0.06 0.34 -0.51 4.01 3.64 1jwoA1 GLY 163 HA3 -0.27 0.10 0.46 -0.51 4.01 3.79 1jwoA1 ARG 164 H -0.05 0.04 -0.18 -0.55 8.46 7.72 1jwoA1 ARG 164 HA -0.02 0.04 0.29 -0.75 4.34 3.89 1jwoA1 ARG 164 HB2 -0.04 0.34 0.21 -0.04 1.90 2.37 1jwoA1 ARG 164 HB3 -0.02 0.02 0.10 -0.04 1.80 1.86 1jwoA1 ARG 164 HG2 -0.03 0.01 -0.09 -0.04 1.67 1.52 1jwoA1 ARG 164 HG3 -0.06 -0.13 -0.44 -0.04 1.67 1.00 1jwoA1 ARG 164 HD2 -0.03 0.03 -0.06 -0.04 3.22 3.11 1jwoA1 ARG 164 HD3 -0.02 0.03 -0.03 -0.04 3.22 3.16 1jwoA1 ASP 165 H -0.02 0.13 -0.80 -0.55 8.40 7.16 1jwoA1 ASP 165 HA 0.01 0.15 0.77 -0.75 4.63 4.80 1jwoA1 ASP 165 HB2 0.02 0.07 0.07 -0.04 2.71 2.82 1jwoA1 ASP 165 HB3 0.02 -0.02 0.09 -0.04 2.70 2.75 1jwoA1 VAL 166 H 0.03 0.19 0.14 -0.55 8.24 8.05 1jwoA1 VAL 166 HA 0.00 0.33 0.81 -0.75 4.13 4.53 1jwoA1 VAL 166 HB 0.03 -0.08 0.11 -0.04 2.12 2.14 1jwoA1 VAL 166 HG13 -0.10 -0.03 -0.28 -0.04 0.97 0.52 1jwoA1 VAL 166 HG23 -0.02 0.03 -0.19 -0.04 0.95 0.72 1jwoA1 ILE 167 H -0.05 0.74 0.33 -0.55 8.25 8.73 1jwoA1 ILE 167 HA 0.02 0.16 0.81 -0.75 4.18 4.42 1jwoA1 ILE 167 HB -0.20 0.03 0.07 -0.04 1.89 1.75 1jwoA1 ILE 167 HG12 0.02 -0.05 -0.04 -0.04 1.49 1.38 1jwoA1 ILE 167 HG13 -0.02 0.02 -0.13 -0.04 1.21 1.04 1jwoA1 ILE 167 HG23 -1.05 -0.02 -0.11 -0.04 0.93 -0.30 1jwoA1 ILE 167 HD13 0.08 -0.03 -0.19 -0.04 0.88 0.70 1jwoA1 HIS 168 H -0.24 0.25 0.29 -0.55 8.41 8.16 1jwoA1 HIS 168 HA -0.25 0.43 1.36 -0.75 4.63 5.41 1jwoA1 HIS 168 HB2 -0.11 -0.05 -0.13 -0.04 3.26 2.93 1jwoA1 HIS 168 HB3 -0.08 -0.04 -0.13 -0.04 3.20 2.90 1jwoA1 HIS 168 HD2 -0.03 -0.05 -0.13 -0.04 6.97 6.71 1jwoA1 HIS 168 HE1 -0.05 0.07 -0.18 -0.04 7.75 7.54 1jwoA1 TYR 169 H 0.06 0.38 0.19 -0.55 8.29 8.38 1jwoA1 TYR 169 HA -0.02 0.09 0.83 -0.75 4.56 4.70 1jwoA1 TYR 169 HB2 -0.11 -0.00 0.07 -0.04 3.06 2.97 1jwoA1 TYR 169 HB3 -0.12 0.06 0.05 -0.04 2.98 2.94 1jwoA1 TYR 169 HD2 -0.10 0.05 -0.04 -0.04 7.15 7.02 1jwoA1 TYR 169 HE2 -0.08 -0.00 -0.01 -0.04 6.85 6.71 1jwoA1 ARG 170 H 0.06 0.12 0.20 -0.55 8.46 8.29 1jwoA1 ARG 170 HA 0.06 0.11 0.82 -0.75 4.34 4.57 1jwoA1 ARG 170 HB2 -0.01 -0.05 0.18 -0.04 1.90 1.98 1jwoA1 ARG 170 HB3 0.01 -0.01 0.03 -0.04 1.80 1.78 1jwoA1 ARG 170 HG2 -0.01 0.14 -0.15 -0.04 1.67 1.61 1jwoA1 ARG 170 HG3 -0.06 -0.06 0.04 -0.04 1.67 1.55 1jwoA1 ARG 170 HD2 -0.15 -0.03 -0.01 -0.04 3.22 2.99 1jwoA1 ARG 170 HD3 -0.08 -0.00 -0.10 -0.04 3.22 3.00 1jwoA1 VAL 171 H 0.11 1.03 0.41 -0.55 8.24 9.24 1jwoA1 VAL 171 HA 0.03 0.31 1.19 -0.75 4.13 4.90 1jwoA1 VAL 171 HB 0.23 -0.19 0.20 -0.04 2.12 2.32 1jwoA1 VAL 171 HG13 -0.06 0.04 -0.06 -0.04 0.97 0.85 1jwoA1 VAL 171 HG23 -0.04 -0.00 -0.16 -0.04 0.95 0.71 1jwoA1 LEU 172 H 0.07 0.58 0.36 -0.55 8.37 8.83 1jwoA1 LEU 172 HA 0.13 0.07 0.54 -0.75 4.35 4.33 1jwoA1 LEU 172 HB2 0.13 -0.04 -0.16 -0.04 1.64 1.53 1jwoA1 LEU 172 HB3 0.11 0.03 0.03 -0.04 1.64 1.77 1jwoA1 LEU 172 HG 0.03 0.11 0.07 -0.04 1.64 1.81 1jwoA1 LEU 172 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 1jwoA1 LEU 172 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 1jwoA1 HIS 173 H 0.29 0.14 0.20 -0.55 8.41 8.49 1jwoA1 HIS 173 HA 0.15 0.37 1.08 -0.75 4.63 5.48 1jwoA1 HIS 173 HB2 0.06 -0.05 0.18 -0.04 3.26 3.41 1jwoA1 HIS 173 HB3 0.04 -0.04 -0.03 -0.04 3.20 3.12 1jwoA1 HIS 173 HD2 0.10 -0.05 -0.10 -0.04 6.97 6.88 1jwoA1 HIS 173 HE1 -0.00 -0.05 -0.01 -0.04 7.75 7.65 1jwoA1 ARG 174 H 0.20 0.65 0.06 -0.55 8.46 8.81 1jwoA1 ARG 174 HA 0.09 0.08 0.37 -0.75 4.34 4.12 1jwoA1 ARG 174 HB2 0.15 0.00 0.05 -0.04 1.90 2.06 1jwoA1 ARG 174 HB3 0.05 0.01 0.05 -0.04 1.80 1.87 1jwoA1 ARG 174 HG2 0.13 0.00 -0.08 -0.04 1.67 1.69 1jwoA1 ARG 174 HG3 0.23 -0.07 -0.43 -0.04 1.67 1.35 1jwoA1 ARG 174 HD2 0.23 0.03 -0.09 -0.04 3.22 3.34 1jwoA1 ARG 174 HD3 0.10 -0.00 -0.03 -0.04 3.22 3.24 1jwoA1 ASP 175 H 0.04 0.16 0.00 -0.55 8.40 8.06 1jwoA1 ASP 175 HA 0.01 0.01 0.34 -0.75 4.63 4.23 1jwoA1 ASP 175 HB2 -0.08 0.04 0.03 -0.04 2.71 2.66 1jwoA1 ASP 175 HB3 -0.04 -0.04 0.13 -0.04 2.70 2.71 1jwoA1 GLY 176 H 0.04 0.18 -0.87 -0.55 8.43 7.24 1jwoA1 GLY 176 HA2 0.03 0.21 0.38 -0.51 4.01 4.12 1jwoA1 GLY 176 HA3 0.10 0.11 0.42 -0.51 4.01 4.12 1jwoA1 HIS 177 H 0.30 0.33 0.26 -0.55 8.41 8.76 1jwoA1 HIS 177 HA 0.03 0.41 0.89 -0.75 4.63 5.21 1jwoA1 HIS 177 HB2 0.12 0.30 0.11 -0.04 3.26 3.76 1jwoA1 HIS 177 HB3 0.17 -0.09 -0.42 -0.04 3.20 2.82 1jwoA1 HIS 177 HD2 0.01 -0.07 -0.55 -0.04 6.97 6.32 1jwoA1 HIS 177 HE1 -0.00 0.02 -0.07 -0.04 7.75 7.65 1jwoA1 LEU 178 H 0.15 0.44 0.28 -0.55 8.37 8.70 1jwoA1 LEU 178 HA 0.08 0.03 0.69 -0.75 4.35 4.39 1jwoA1 LEU 178 HB2 -0.40 0.24 -0.16 -0.04 1.64 1.28 1jwoA1 LEU 178 HB3 0.16 -0.12 -0.83 -0.04 1.64 0.81 1jwoA1 LEU 178 HG -0.13 0.04 -0.91 -0.04 1.64 0.60 1jwoA1 LEU 178 HD13 -0.87 -0.05 -0.72 -0.04 0.93 -0.75 1jwoA1 LEU 178 HD23 0.07 -0.01 -0.27 -0.04 0.89 0.64 1jwoA1 THR 179 H -0.05 0.12 0.18 -0.55 8.28 7.97 1jwoA1 THR 179 HA -0.06 0.21 0.70 -0.75 4.39 4.49 1jwoA1 THR 179 HB -0.13 -0.13 0.08 -0.04 4.32 4.10 1jwoA1 THR 179 HG23 -0.31 0.01 -0.15 -0.04 1.22 0.73 1jwoA1 ILE 180 H -0.12 0.09 0.15 -0.55 8.25 7.82 1jwoA1 ILE 180 HA -0.10 0.18 0.61 -0.75 4.18 4.13 1jwoA1 ILE 180 HB -0.09 0.06 0.22 -0.04 1.89 2.05 1jwoA1 ILE 180 HG12 -0.17 0.08 0.29 -0.04 1.49 1.65 1jwoA1 ILE 180 HG13 -0.23 -0.12 0.48 -0.04 1.21 1.29 1jwoA1 ILE 180 HG23 -0.04 0.04 0.12 -0.04 0.93 1.00 1jwoA1 ILE 180 HD13 -0.05 0.08 0.15 -0.04 0.88 1.02 1jwoA1 ASP 181 H -0.07 0.21 -0.21 -0.55 8.40 7.78 1jwoA1 ASP 181 HA -0.23 -0.10 0.12 -0.75 4.63 3.66 1jwoA1 ASP 181 HB2 0.05 -0.08 -0.25 -0.04 2.71 2.40 1jwoA1 ASP 181 HB3 0.19 0.02 -0.26 -0.04 2.70 2.60 1jwoA1 GLU 182 HA 0.60 -0.97 0.82 -0.75 4.29 3.98 1jwoA1 GLU 182 HB2 0.04 -0.46 0.05 -0.04 2.09 1.68 1jwoA1 GLU 182 HB3 0.09 -0.19 0.09 -0.04 1.99 1.95 1jwoA1 GLU 182 HG2 0.25 -0.07 -0.43 -0.04 2.34 2.05 1jwoA1 GLU 182 HG3 0.09 -0.16 -0.18 -0.04 2.34 2.05 1jwoA1 ALA 183 H -0.17 -0.11 0.11 -0.55 8.40 7.69 1jwoA1 ALA 183 HA -0.00 0.71 5.53 -0.75 4.34 9.82 1jwoA1 ALA 183 HB3 -0.06 -0.04 0.04 -0.04 1.41 1.31 1jwoA1 VAL 184 H -0.26 0.04 0.17 -0.55 8.24 7.64 1jwoA1 VAL 184 HA -0.17 0.19 0.81 -0.75 4.13 4.20 1jwoA1 VAL 184 HB -0.27 -0.08 0.12 -0.04 2.12 1.84 1jwoA1 VAL 184 HG13 -0.42 0.02 -0.02 -0.04 0.97 0.51 1jwoA1 VAL 184 HG23 -0.10 0.01 0.00 -0.04 0.95 0.82 1jwoA1 PHE 185 H -0.07 0.23 0.09 -0.55 8.34 8.04 1jwoA1 PHE 185 HA -0.07 0.30 1.22 -0.75 4.62 5.31 1jwoA1 PHE 185 HB2 -0.09 -0.02 -0.12 -0.04 3.15 2.88 1jwoA1 PHE 185 HB3 -0.00 -0.08 -0.08 -0.04 3.06 2.85 1jwoA1 PHE 185 HD2 -0.03 -0.07 -0.32 -0.04 7.28 6.82 1jwoA1 PHE 185 HE2 -0.00 0.06 -0.28 -0.04 7.38 7.11 1jwoA1 PHE 185 HZ -0.00 0.32 0.60 -0.04 7.32 8.19 1jwoA1 PHE 186 H 0.33 0.58 0.32 -0.55 8.34 9.02 1jwoA1 PHE 186 HA 0.06 0.20 0.80 -0.75 4.62 4.93 1jwoA1 PHE 186 HB2 -0.00 -0.02 -0.17 -0.04 3.15 2.92 1jwoA1 PHE 186 HB3 0.02 -0.08 -0.05 -0.04 3.06 2.91 1jwoA1 PHE 186 HD2 -0.07 0.02 -0.14 -0.04 7.28 7.05 1jwoA1 PHE 186 HE2 -0.18 0.02 -0.04 -0.04 7.38 7.14 1jwoA1 PHE 186 HZ -1.67 0.04 -0.02 -0.04 7.32 5.63 1jwoA1 CYS 187 H 0.20 0.12 0.11 -0.55 8.50 8.38 1jwoA1 CYS 187 HA 0.11 0.19 0.85 -0.75 4.58 4.97 1jwoA1 CYS 187 HB2 0.09 -0.01 0.16 -0.04 2.97 3.17 1jwoA1 CYS 187 HB3 0.07 0.02 0.06 -0.04 2.97 3.08 1jwoA1 ASN 188 H 0.16 0.12 0.01 -0.55 8.53 8.28 1jwoA1 ASN 188 HA 0.15 0.27 0.86 -0.75 4.76 5.29 1jwoA1 ASN 188 HB2 0.07 -0.14 -0.22 -0.04 2.88 2.54 1jwoA1 ASN 188 HB3 0.07 0.10 0.00 -0.04 2.79 2.91 1jwoA1 ASN 188 HD21 0.07 0.07 -0.06 -0.04 7.03 7.07 1jwoA1 ASN 188 HD22 0.08 0.06 -0.42 -0.04 7.74 7.41 1jwoA1 LEU 189 H 0.06 0.26 0.09 -0.55 8.37 8.24 1jwoA1 LEU 189 HA -0.33 0.06 0.59 -0.75 4.35 3.93 1jwoA1 LEU 189 HB2 -0.10 0.07 0.11 -0.04 1.64 1.68 1jwoA1 LEU 189 HB3 -0.11 0.02 -0.09 -0.04 1.64 1.42 1jwoA1 LEU 189 HG -0.51 0.03 -0.00 -0.04 1.64 1.12 1jwoA1 LEU 189 HD13 -0.70 0.02 -0.05 -0.04 0.93 0.16 1jwoA1 LEU 189 HD23 -0.39 -0.00 -0.02 -0.04 0.89 0.43 1jwoA1 MET 190 H 0.09 0.15 -0.20 -0.55 8.47 7.95 1jwoA1 MET 190 HA 0.36 0.05 0.31 -0.75 4.52 4.49 1jwoA1 MET 190 HB2 0.10 -0.02 0.14 -0.04 2.15 2.32 1jwoA1 MET 190 HB3 0.18 0.06 0.13 -0.04 2.03 2.35 1jwoA1 MET 190 HG2 0.10 0.08 0.03 -0.04 2.63 2.80 1jwoA1 MET 190 HG3 0.17 -0.12 0.06 -0.04 2.56 2.63 1jwoA1 MET 190 HE3 0.03 -0.06 0.03 -0.04 2.10 2.06 1jwoA1 ASP 191 H -0.14 0.23 0.23 -0.55 8.40 8.18 1jwoA1 ASP 191 HA 0.01 0.08 0.58 -0.75 4.63 4.54 1jwoA1 ASP 191 HB2 0.04 -0.10 -0.77 -0.04 2.71 1.85 1jwoA1 ASP 191 HB3 0.09 0.02 -0.24 -0.04 2.70 2.53 1jwoA1 MET 192 H -0.39 0.43 0.22 -0.55 8.47 8.18 1jwoA1 MET 192 HA -2.23 0.07 0.63 -0.75 4.52 2.24 1jwoA1 MET 192 HB2 -0.89 0.01 0.11 -0.04 2.15 1.33 1jwoA1 MET 192 HB3 -0.54 -0.05 0.24 -0.04 2.03 1.64 1jwoA1 MET 192 HG2 -0.28 0.02 -0.16 -0.04 2.63 2.17 1jwoA1 MET 192 HG3 -0.44 0.02 0.01 -0.04 2.56 2.11 1jwoA1 MET 192 HE3 -0.31 0.00 -0.09 -0.04 2.10 1.67 1jwoA1 VAL 193 H -0.41 0.51 0.16 -0.55 8.24 7.95 1jwoA1 VAL 193 HA -0.46 0.10 0.28 -0.75 4.13 3.29 1jwoA1 VAL 193 HB -0.47 -0.11 0.08 -0.04 2.12 1.58 1jwoA1 VAL 193 HG13 -0.76 0.03 -0.29 -0.04 0.97 -0.09 1jwoA1 VAL 193 HG23 -1.26 0.01 -0.06 -0.04 0.95 -0.39 1jwoA1 GLU 194 H -0.08 0.03 -0.17 -0.55 8.60 7.83 1jwoA1 GLU 194 HA -0.04 0.07 0.46 -0.75 4.29 4.03 1jwoA1 GLU 194 HB2 0.00 -0.06 0.04 -0.04 2.09 2.04 1jwoA1 GLU 194 HB3 -0.00 0.06 -0.10 -0.04 1.99 1.91 1jwoA1 GLU 194 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.28 1jwoA1 GLU 194 HG3 -0.01 0.03 -0.15 -0.04 2.34 2.16 1jwoA1 HIS 195 H -0.04 0.41 -0.29 -0.55 8.41 7.95 1jwoA1 HIS 195 HA -0.11 -0.02 0.49 -0.75 4.63 4.24 1jwoA1 HIS 195 HB2 0.06 -0.06 0.16 -0.04 3.26 3.38 1jwoA1 HIS 195 HB3 -0.42 0.19 0.34 -0.04 3.20 3.26 1jwoA1 HIS 195 HD2 0.10 -0.04 0.00 -0.04 6.97 6.99 1jwoA1 HIS 195 HE1 -0.75 0.10 -0.06 -0.04 7.75 7.00 1jwoA1 TYR 196 H 0.01 0.65 0.02 -0.55 8.29 8.42 1jwoA1 TYR 196 HA 0.01 0.18 0.28 -0.75 4.56 4.27 1jwoA1 TYR 196 HB2 -0.29 0.01 0.06 -0.04 3.06 2.79 1jwoA1 TYR 196 HB3 -0.21 -0.06 0.14 -0.04 2.98 2.81 1jwoA1 TYR 196 HD2 -0.25 0.09 0.03 -0.04 7.15 6.97 1jwoA1 TYR 196 HE2 -0.20 0.02 0.03 -0.04 6.85 6.66 1jwoA1 SER 197 H -0.09 0.35 -1.01 -0.55 8.46 7.17 1jwoA1 SER 197 HA -0.07 0.19 0.84 -0.75 4.49 4.69 1jwoA1 SER 197 HB2 -0.06 0.10 0.19 -0.04 3.95 4.15 1jwoA1 SER 197 HB3 -0.02 -0.08 0.04 -0.04 3.93 3.83 1jwoA1 LYS 198 H -0.12 0.68 0.20 -0.55 8.42 8.63 1jwoA1 LYS 198 HA -0.05 0.39 1.51 -0.75 4.32 5.41 1jwoA1 LYS 198 HB2 -0.13 -0.00 0.10 -0.04 1.87 1.79 1jwoA1 LYS 198 HB3 -0.07 -0.09 0.17 -0.04 1.79 1.76 1jwoA1 LYS 198 HG2 -0.04 -0.06 -0.00 -0.04 1.46 1.32 1jwoA1 LYS 198 HG3 -0.05 0.01 -0.30 -0.04 1.46 1.08 1jwoA1 LYS 198 HD2 -0.11 0.11 0.05 -0.04 1.69 1.70 1jwoA1 LYS 198 HD3 -0.07 -0.07 0.00 -0.04 1.68 1.50 1jwoA1 LYS 198 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1jwoA1 LYS 198 HE3 -0.03 0.05 -0.06 -0.04 2.99 2.91 1jwoA1 ASP 199 H -0.13 0.42 -0.03 -0.55 8.40 8.11 1jwoA1 ASP 199 HA -0.07 0.07 0.76 -0.75 4.63 4.64 1jwoA1 ASP 199 HB2 -0.13 0.04 -0.12 -0.04 2.71 2.45 1jwoA1 ASP 199 HB3 -0.26 0.02 -0.01 -0.04 2.70 2.41 1jwoA1 LYS 200 H -0.03 0.06 0.05 -0.55 8.42 7.95 1jwoA1 LYS 200 HA 0.06 0.24 0.10 -0.75 4.32 3.97 1jwoA1 LYS 200 HB2 -0.07 0.08 -0.48 -0.04 1.87 1.36 1jwoA1 LYS 200 HB3 -0.05 -0.03 -0.17 -0.04 1.79 1.50 1jwoA1 LYS 200 HG2 -0.04 -0.23 0.08 -0.04 1.46 1.23 1jwoA1 LYS 200 HG3 -0.05 0.04 -0.45 -0.04 1.46 0.97 1jwoA1 LYS 200 HD2 -0.16 0.19 -0.51 -0.04 1.69 1.17 1jwoA1 LYS 200 HD3 -0.11 -0.09 -0.02 -0.04 1.68 1.42 1jwoA1 LYS 200 HE2 -0.06 0.07 0.00 -0.04 2.99 2.96 1jwoA1 LYS 200 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.89 1jwoA1 GLY 201 H -0.02 -0.05 0.02 -0.55 8.43 7.84 1jwoA1 GLY 201 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.77 1jwoA1 GLY 201 HA3 -0.01 0.01 0.28 -0.51 4.01 3.78 1jwoA1 ALA 202 H -0.05 0.17 -0.04 -0.55 8.40 7.94 1jwoA1 ALA 202 HA -0.07 -0.07 0.41 -0.75 4.34 3.85 1jwoA1 ALA 202 HB3 0.28 -0.17 0.27 -0.04 1.41 1.75 1jwoA1 ILE 203 H -0.12 0.47 -0.17 -0.55 8.25 7.88 1jwoA1 ILE 203 HA -0.59 0.16 0.80 -0.75 4.18 3.80 1jwoA1 ILE 203 HB -0.21 -0.05 -0.13 -0.04 1.89 1.46 1jwoA1 ILE 203 HG12 -0.86 -0.06 -0.09 -0.04 1.49 0.44 1jwoA1 ILE 203 HG13 -0.31 0.06 -0.08 -0.04 1.21 0.83 1jwoA1 ILE 203 HG23 -0.78 -0.02 -0.01 -0.04 0.93 0.08 1jwoA1 ILE 203 HD13 -0.29 0.01 -0.00 -0.04 0.88 0.56 1jwoA1 CYS 204 H 0.09 0.14 0.06 -0.55 8.50 8.24 1jwoA1 CYS 204 HA -0.12 0.06 0.12 -0.75 4.58 3.88 1jwoA1 CYS 204 HB2 -0.15 0.01 0.03 -0.04 2.97 2.81 1jwoA1 CYS 204 HB3 0.10 0.00 0.07 -0.04 2.97 3.10 1jwoA1 THR 205 H -0.21 0.16 -0.47 -0.55 8.28 7.22 1jwoA1 THR 205 HA -0.34 0.09 0.63 -0.75 4.39 4.02 1jwoA1 THR 205 HB -0.32 -0.07 -0.20 -0.04 4.32 3.69 1jwoA1 THR 205 HG23 -0.04 0.02 -0.22 -0.04 1.22 0.94 1jwoA1 LYS 206 H -0.08 0.11 0.06 -0.55 8.42 7.95 1jwoA1 LYS 206 HA -0.05 0.18 0.65 -0.75 4.32 4.35 1jwoA1 LYS 206 HB2 -0.03 0.07 -0.13 -0.04 1.87 1.73 1jwoA1 LYS 206 HB3 -0.03 -0.18 0.03 -0.04 1.79 1.57 1jwoA1 LYS 206 HG2 0.01 -0.12 -0.07 -0.04 1.46 1.25 1jwoA1 LYS 206 HG3 -0.00 0.30 -0.14 -0.04 1.46 1.57 1jwoA1 LYS 206 HD2 -0.01 -0.13 -0.03 -0.04 1.69 1.48 1jwoA1 LYS 206 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 1jwoA1 LYS 206 HE2 -0.02 0.22 0.01 -0.04 2.99 3.16 1jwoA1 LYS 206 HE3 -0.03 -0.06 -0.22 -0.04 2.99 2.64 1jwoA1 LEU 207 H -0.10 0.46 0.23 -0.55 8.37 8.41 1jwoA1 LEU 207 HA -0.04 0.00 0.34 -0.75 4.35 3.89 1jwoA1 LEU 207 HB2 -0.31 0.14 -0.15 -0.04 1.64 1.28 1jwoA1 LEU 207 HB3 -0.81 -0.01 -0.13 -0.04 1.64 0.64 1jwoA1 LEU 207 HG -0.36 0.05 -0.04 -0.04 1.64 1.25 1jwoA1 LEU 207 HD13 -1.17 -0.03 -0.13 -0.04 0.93 -0.44 1jwoA1 LEU 207 HD23 -0.44 -0.01 -0.15 -0.04 0.89 0.25 1jwoA1 VAL 208 H 0.27 0.51 0.16 -0.55 8.24 8.63 1jwoA1 VAL 208 HA 0.12 0.08 0.63 -0.75 4.13 4.20 1jwoA1 VAL 208 HB 0.11 -0.00 0.16 -0.04 2.12 2.35 1jwoA1 VAL 208 HG13 0.06 -0.03 -0.01 -0.04 0.97 0.96 1jwoA1 VAL 208 HG23 0.06 0.05 -0.24 -0.04 0.95 0.78 1jwoA1 ARG 209 H 0.10 0.13 -0.01 -0.55 8.46 8.12 1jwoA1 ARG 209 HA 0.05 0.16 0.62 -0.75 4.34 4.41 1jwoA1 ARG 209 HB2 0.04 -0.05 0.06 -0.04 1.90 1.91 1jwoA1 ARG 209 HB3 -0.01 -0.01 -0.01 -0.04 1.80 1.73 1jwoA1 ARG 209 HG2 -0.00 0.17 -0.04 -0.04 1.67 1.76 1jwoA1 ARG 209 HG3 0.03 -0.03 -0.00 -0.04 1.67 1.62 1jwoA1 ARG 209 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1jwoA1 ARG 209 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 1jwoA1 PRO 210 HA -0.99 0.14 0.59 -0.51 4.44 3.68 1jwoA1 PRO 210 HB2 0.10 0.05 -0.06 -0.04 2.28 2.32 1jwoA1 PRO 210 HB3 0.14 -0.07 0.05 -0.04 2.02 2.10 1jwoA1 PRO 210 HG2 0.09 -0.00 0.02 -0.04 2.03 2.10 1jwoA1 PRO 210 HG3 0.25 0.01 0.05 -0.04 2.03 2.30 1jwoA1 PRO 210 HD2 0.01 0.06 0.20 -0.04 3.68 3.90 1jwoA1 PRO 210 HD3 0.08 0.24 0.30 -0.04 3.65 4.22 1jwoA1 LYS 211 H -0.22 0.62 0.38 -0.55 8.42 8.66 1jwoA1 LYS 211 HA -0.02 0.06 0.68 -0.75 4.32 4.28 1jwoA1 LYS 211 HB2 -0.07 0.01 0.01 -0.04 1.87 1.77 1jwoA1 LYS 211 HB3 -0.05 -0.05 -0.05 -0.04 1.79 1.60 1jwoA1 LYS 211 HG2 -0.00 0.13 -0.11 -0.04 1.46 1.44 1jwoA1 LYS 211 HG3 0.06 -0.02 -0.07 -0.04 1.46 1.38 1jwoA1 LYS 211 HD2 -0.01 0.01 0.04 -0.04 1.69 1.68 1jwoA1 LYS 211 HD3 0.00 0.05 0.02 -0.04 1.68 1.70 1jwoA1 LYS 211 HE2 0.02 0.06 0.08 -0.04 2.99 3.12 1jwoA1 LYS 211 HE3 0.01 -0.01 0.17 -0.04 2.99 3.12 1jwoA1 ARG 212 H 0.04 0.15 0.11 -0.55 8.46 8.22 1jwoA1 ARG 212 HA 0.07 0.31 1.08 -0.75 4.34 5.05 1jwoA1 ARG 212 HB2 -0.02 -0.04 -0.17 -0.04 1.90 1.64 1jwoA1 ARG 212 HB3 0.02 0.05 -0.62 -0.04 1.80 1.21 1jwoA1 ARG 212 HG2 0.00 0.01 0.01 -0.04 1.67 1.65 1jwoA1 ARG 212 HG3 -0.01 -0.01 -0.12 -0.04 1.67 1.49 1jwoA1 ARG 212 HD2 -0.01 -0.05 -0.07 -0.04 3.22 3.05 1jwoA1 ARG 212 HD3 -0.02 -0.02 -0.11 -0.04 3.22 3.03 1jwoA1 LYS 213 H -0.16 0.31 0.09 -0.55 8.42 8.11 1jwoA1 LYS 213 HA -0.09 0.04 0.17 -0.75 4.32 3.69 1jwoA1 LYS 213 HB2 -0.04 0.01 -0.07 -0.04 1.87 1.72 1jwoA1 LYS 213 HB3 -0.06 -0.03 0.06 -0.04 1.79 1.72 1jwoA1 LYS 213 HG2 -0.03 -0.07 0.07 -0.04 1.46 1.39 1jwoA1 LYS 213 HG3 -0.03 -0.02 0.13 -0.04 1.46 1.50 1jwoA1 LYS 213 HD2 -0.01 0.44 0.19 -0.04 1.69 2.27 1jwoA1 LYS 213 HD3 -0.01 -0.10 0.04 -0.04 1.68 1.56 1jwoA1 LYS 213 HE2 -0.00 -0.03 0.08 -0.04 2.99 2.99 1jwoA1 LYS 213 HE3 -0.01 -0.10 0.05 -0.04 2.99 2.89