============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 3 0.840 -11.906 1.182 59.644 -99.200 -91.000 PHE 14 1.000 -5.829 7.398 59.059 -99.200 -91.000 HIS 23 0.900 -1.426 7.081 61.184 -99.200 -91.000 HIS 27 0.900 1.936 5.963 65.163 -99.200 -91.000 PHE 33 1.000 6.078 -0.999 49.044 -99.200 -91.000 PHE 42 1.000 12.399 5.458 49.318 -99.200 -91.000 HIS 47 0.900 5.110 9.003 48.871 -99.200 -91.000 HIS 51 0.900 14.822 7.261 45.975 -99.200 -91.000 HIS 55 0.900 18.811 6.574 42.824 -99.200 -91.000 PHE 61 1.000 4.262 13.713 35.766 -99.200 -91.000 PHE 70 1.000 9.054 21.215 36.506 -99.200 -91.000 HIS 79 0.900 7.652 25.848 35.579 -99.200 -91.000 HIS 83 0.900 5.412 29.784 32.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aayA1 ARG 103 HA 0.08 -0.03 -0.04 -0.75 4.34 3.59 1aayA1 ARG 103 HB2 -0.03 0.02 -0.03 -0.04 1.90 1.82 1aayA1 ARG 103 HB3 -0.01 -0.09 -0.34 -0.04 1.80 1.31 1aayA1 ARG 103 HG2 0.02 -0.16 -0.23 -0.04 1.67 1.26 1aayA1 ARG 103 HG3 0.00 0.01 -0.07 -0.04 1.67 1.58 1aayA1 ARG 103 HD2 -0.06 0.01 -0.05 -0.04 3.22 3.09 1aayA1 ARG 103 HD3 -0.12 0.16 -0.15 -0.04 3.22 3.07 1aayA1 PRO 104 HA -0.11 0.11 0.53 -0.51 4.44 4.46 1aayA1 PRO 104 HB2 -0.45 0.00 0.09 -0.04 2.28 1.88 1aayA1 PRO 104 HB3 -0.14 0.00 0.10 -0.04 2.02 1.94 1aayA1 PRO 104 HG2 -0.18 0.00 -0.01 -0.04 2.03 1.80 1aayA1 PRO 104 HG3 -0.01 -0.01 0.09 -0.04 2.03 2.06 1aayA1 PRO 104 HD2 0.15 0.00 0.27 -0.04 3.68 4.06 1aayA1 PRO 104 HD3 0.02 0.00 0.13 -0.04 3.65 3.76 1aayA1 TYR 105 H 0.19 0.38 -0.34 -0.55 8.29 7.97 1aayA1 TYR 105 HA 0.06 0.22 1.04 -0.75 4.56 5.12 1aayA1 TYR 105 HB2 0.17 -0.06 0.01 -0.04 3.06 3.14 1aayA1 TYR 105 HB3 0.12 -0.01 -0.06 -0.04 2.98 3.00 1aayA1 TYR 105 HD2 0.06 0.16 -0.21 -0.04 7.15 7.13 1aayA1 TYR 105 HE2 0.03 0.11 -0.03 -0.04 6.85 6.92 1aayA1 ALA 106 H 0.07 0.20 0.03 -0.55 8.40 8.16 1aayA1 ALA 106 HA 0.04 0.20 0.90 -0.75 4.34 4.72 1aayA1 ALA 106 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 1aayA1 CYS 107 H 0.06 0.61 0.24 -0.55 8.50 8.86 1aayA1 CYS 107 HA 0.20 0.05 0.50 -0.75 4.58 4.57 1aayA1 CYS 107 HB2 0.23 -0.01 0.09 -0.04 2.97 3.24 1aayA1 CYS 107 HB3 0.14 -0.03 0.08 -0.04 2.97 3.13 1aayA1 PRO 108 HA 0.02 0.15 0.45 -0.51 4.44 4.55 1aayA1 PRO 108 HB2 0.02 -0.01 0.01 -0.04 2.28 2.25 1aayA1 PRO 108 HB3 0.04 0.05 0.09 -0.04 2.02 2.15 1aayA1 PRO 108 HG2 0.03 -0.03 0.03 -0.04 2.03 2.02 1aayA1 PRO 108 HG3 0.06 0.02 0.06 -0.04 2.03 2.13 1aayA1 PRO 108 HD2 0.14 0.01 0.25 -0.04 3.68 4.03 1aayA1 PRO 108 HD3 0.10 0.27 0.23 -0.04 3.65 4.21 1aayA1 VAL 109 H -0.05 0.03 -0.24 -0.55 8.24 7.44 1aayA1 VAL 109 HA -0.09 0.04 0.56 -0.75 4.13 3.90 1aayA1 VAL 109 HB -0.41 -0.02 0.10 -0.04 2.12 1.75 1aayA1 VAL 109 HG13 -0.20 -0.05 -0.03 -0.04 0.97 0.65 1aayA1 VAL 109 HG23 -0.42 0.01 0.03 -0.04 0.95 0.53 1aayA1 GLU 110 H -0.03 0.13 0.22 -0.55 8.60 8.37 1aayA1 GLU 110 HA -0.01 0.17 0.33 -0.75 4.29 4.03 1aayA1 GLU 110 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 1aayA1 GLU 110 HB3 -0.01 0.04 0.16 -0.04 1.99 2.13 1aayA1 GLU 110 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1aayA1 GLU 110 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.30 1aayA1 SER 111 H -0.03 -0.02 -0.27 -0.55 8.46 7.60 1aayA1 SER 111 HA 0.01 0.11 0.43 -0.75 4.49 4.28 1aayA1 SER 111 HB2 0.03 0.01 0.06 -0.04 3.95 4.01 1aayA1 SER 111 HB3 0.01 -0.02 0.05 -0.04 3.93 3.92 1aayA1 CYS 112 H -0.01 0.38 -0.35 -0.55 8.50 7.97 1aayA1 CYS 112 HA 0.08 0.12 0.84 -0.75 4.58 4.87 1aayA1 CYS 112 HB2 0.25 -0.02 -0.04 -0.04 2.97 3.12 1aayA1 CYS 112 HB3 0.05 0.04 0.06 -0.04 2.97 3.07 1aayA1 ASP 113 H 0.05 0.08 0.06 -0.55 8.40 8.04 1aayA1 ASP 113 HA 0.01 0.31 0.80 -0.75 4.63 4.99 1aayA1 ASP 113 HB2 -0.00 -0.04 0.05 -0.04 2.71 2.68 1aayA1 ASP 113 HB3 -0.02 -0.03 0.19 -0.04 2.70 2.80 1aayA1 ARG 114 H -0.00 0.09 0.00 -0.55 8.46 8.00 1aayA1 ARG 114 HA -0.23 0.14 0.72 -0.75 4.34 4.23 1aayA1 ARG 114 HB2 -0.37 -0.04 0.06 -0.04 1.90 1.51 1aayA1 ARG 114 HB3 -0.61 0.05 0.03 -0.04 1.80 1.23 1aayA1 ARG 114 HG2 0.05 -0.11 0.03 -0.04 1.67 1.59 1aayA1 ARG 114 HG3 0.04 0.02 0.01 -0.04 1.67 1.70 1aayA1 ARG 114 HD2 -0.07 0.05 -0.04 -0.04 3.22 3.11 1aayA1 ARG 114 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 1aayA1 ARG 115 H -0.46 0.22 0.23 -0.55 8.46 7.89 1aayA1 ARG 115 HA -0.15 0.33 0.95 -0.75 4.34 4.72 1aayA1 ARG 115 HB2 -0.16 0.00 0.03 -0.04 1.90 1.73 1aayA1 ARG 115 HB3 -0.08 0.00 -0.13 -0.04 1.80 1.55 1aayA1 ARG 115 HG2 -0.04 -0.04 -0.18 -0.04 1.67 1.38 1aayA1 ARG 115 HG3 -0.09 0.00 -0.38 -0.04 1.67 1.16 1aayA1 ARG 115 HD2 -0.06 0.00 -0.06 -0.04 3.22 3.06 1aayA1 ARG 115 HD3 -0.05 0.13 -0.05 -0.04 3.22 3.20 1aayA1 PHE 116 H 0.16 0.63 0.21 -0.55 8.34 8.79 1aayA1 PHE 116 HA 0.02 0.18 0.98 -0.75 4.62 5.05 1aayA1 PHE 116 HB2 0.04 0.05 -0.07 -0.04 3.15 3.13 1aayA1 PHE 116 HB3 -0.00 -0.18 0.03 -0.04 3.06 2.87 1aayA1 PHE 116 HD2 -0.01 0.04 -0.13 -0.04 7.28 7.14 1aayA1 PHE 116 HE2 -0.26 0.00 -0.12 -0.04 7.38 6.96 1aayA1 PHE 116 HZ -0.47 -0.01 -0.07 -0.04 7.32 6.72 1aayA1 SER 117 H 0.20 0.11 0.18 -0.55 8.46 8.40 1aayA1 SER 117 HA 0.17 0.18 0.52 -0.75 4.49 4.61 1aayA1 SER 117 HB2 0.09 -0.09 0.14 -0.04 3.95 4.05 1aayA1 SER 117 HB3 0.08 0.03 0.03 -0.04 3.93 4.04 1aayA1 ARG 118 H 0.06 0.03 0.06 -0.55 8.46 8.06 1aayA1 ARG 118 HA -0.08 0.33 0.99 -0.75 4.34 4.83 1aayA1 ARG 118 HB2 -0.08 -0.14 0.04 -0.04 1.90 1.68 1aayA1 ARG 118 HB3 -0.09 -0.02 0.12 -0.04 1.80 1.77 1aayA1 ARG 118 HG2 0.02 0.17 -0.16 -0.04 1.67 1.66 1aayA1 ARG 118 HG3 0.02 -0.04 -0.06 -0.04 1.67 1.55 1aayA1 ARG 118 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 1aayA1 ARG 118 HD3 0.01 0.07 -0.01 -0.04 3.22 3.24 1aayA1 SER 119 H -0.51 0.25 0.15 -0.55 8.46 7.80 1aayA1 SER 119 HA -0.98 0.16 0.38 -0.75 4.49 3.30 1aayA1 SER 119 HB2 -0.20 0.05 0.05 -0.04 3.95 3.81 1aayA1 SER 119 HB3 -0.49 0.11 0.11 -0.04 3.93 3.62 1aayA1 ASP 120 H -0.19 0.11 -0.12 -0.55 8.40 7.66 1aayA1 ASP 120 HA -0.11 0.12 0.44 -0.75 4.63 4.33 1aayA1 ASP 120 HB2 -0.07 0.05 0.06 -0.04 2.71 2.71 1aayA1 ASP 120 HB3 -0.07 0.05 0.09 -0.04 2.70 2.72 1aayA1 GLU 121 H -0.19 0.16 -0.41 -0.55 8.60 7.62 1aayA1 GLU 121 HA -0.23 0.08 0.45 -0.75 4.29 3.83 1aayA1 GLU 121 HB2 -0.15 0.15 0.07 -0.04 2.09 2.12 1aayA1 GLU 121 HB3 -0.32 0.05 0.04 -0.04 1.99 1.71 1aayA1 GLU 121 HG2 -0.05 0.05 0.02 -0.04 2.34 2.31 1aayA1 GLU 121 HG3 -0.07 -0.10 0.03 -0.04 2.34 2.17 1aayA1 LEU 122 H -0.27 0.28 -0.28 -0.55 8.37 7.55 1aayA1 LEU 122 HA -0.43 0.07 0.39 -0.75 4.35 3.63 1aayA1 LEU 122 HB2 0.12 0.03 -0.01 -0.04 1.64 1.73 1aayA1 LEU 122 HB3 -0.07 0.13 0.13 -0.04 1.64 1.80 1aayA1 LEU 122 HG 0.09 -0.03 -0.24 -0.04 1.64 1.42 1aayA1 LEU 122 HD13 0.29 -0.01 -0.14 -0.04 0.93 1.03 1aayA1 LEU 122 HD23 0.21 0.01 -0.11 -0.04 0.89 0.96 1aayA1 THR 123 H -0.13 0.38 -0.10 -0.55 8.28 7.89 1aayA1 THR 123 HA -0.02 0.05 0.36 -0.75 4.39 4.04 1aayA1 THR 123 HB -0.06 0.00 0.13 -0.04 4.32 4.35 1aayA1 THR 123 HG23 -0.02 0.00 -0.05 -0.04 1.22 1.12 1aayA1 ARG 124 H -0.12 0.43 -0.23 -0.55 8.46 7.99 1aayA1 ARG 124 HA -0.03 0.07 0.44 -0.75 4.34 4.06 1aayA1 ARG 124 HB2 -0.07 0.02 0.14 -0.04 1.90 1.94 1aayA1 ARG 124 HB3 -0.13 0.06 0.15 -0.04 1.80 1.84 1aayA1 ARG 124 HG2 -0.03 0.02 -0.16 -0.04 1.67 1.46 1aayA1 ARG 124 HG3 -0.02 0.00 0.05 -0.04 1.67 1.67 1aayA1 ARG 124 HD2 -0.06 -0.08 -0.01 -0.04 3.22 3.03 1aayA1 ARG 124 HD3 -0.06 -0.02 0.01 -0.04 3.22 3.11 1aayA1 HIS 125 H -0.15 0.47 -0.19 -0.55 8.41 7.99 1aayA1 HIS 125 HA -0.07 -0.00 0.39 -0.75 4.63 4.19 1aayA1 HIS 125 HB2 -0.30 -0.03 0.09 -0.04 3.26 2.99 1aayA1 HIS 125 HB3 -0.39 0.12 0.19 -0.04 3.20 3.08 1aayA1 HIS 125 HD2 0.25 0.04 -0.14 -0.04 6.97 7.08 1aayA1 HIS 125 HE1 0.14 0.00 -0.02 -0.04 7.75 7.83 1aayA1 ILE 126 H 0.02 0.63 -0.16 -0.55 8.25 8.19 1aayA1 ILE 126 HA 0.08 -0.04 0.39 -0.75 4.18 3.86 1aayA1 ILE 126 HB 0.02 0.20 0.17 -0.04 1.89 2.24 1aayA1 ILE 126 HG12 0.18 0.17 0.07 -0.04 1.49 1.86 1aayA1 ILE 126 HG13 0.08 -0.04 -0.03 -0.04 1.21 1.18 1aayA1 ILE 126 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.81 1aayA1 ILE 126 HD13 0.17 -0.02 0.06 -0.04 0.88 1.05 1aayA1 ARG 127 H -0.07 0.42 -0.50 -0.55 8.46 7.76 1aayA1 ARG 127 HA -0.03 -0.09 0.39 -0.75 4.34 3.86 1aayA1 ARG 127 HB2 -0.03 0.27 0.17 -0.04 1.90 2.26 1aayA1 ARG 127 HB3 -0.02 0.11 0.10 -0.04 1.80 1.95 1aayA1 ARG 127 HG2 -0.01 -0.12 0.08 -0.04 1.67 1.57 1aayA1 ARG 127 HG3 -0.01 0.10 0.12 -0.04 1.67 1.84 1aayA1 ARG 127 HD2 0.04 0.08 0.15 -0.04 3.22 3.44 1aayA1 ARG 127 HD3 0.01 -0.10 0.03 -0.04 3.22 3.11 1aayA1 ILE 128 H -0.27 0.61 -0.18 -0.55 8.25 7.86 1aayA1 ILE 128 HA -0.12 0.06 0.50 -0.75 4.18 3.87 1aayA1 ILE 128 HB -0.20 -0.03 0.10 -0.04 1.89 1.72 1aayA1 ILE 128 HG12 -0.93 0.28 0.10 -0.04 1.49 0.89 1aayA1 ILE 128 HG13 -0.99 0.02 -0.32 -0.04 1.21 -0.12 1aayA1 ILE 128 HG23 -0.15 0.02 0.09 -0.04 0.93 0.85 1aayA1 ILE 128 HD13 -0.30 -0.03 -0.02 -0.04 0.88 0.48 1aayA1 HIS 129 H -0.22 0.38 -0.15 -0.55 8.41 7.88 1aayA1 HIS 129 HA -0.03 0.11 0.64 -0.75 4.63 4.60 1aayA1 HIS 129 HB2 -0.03 0.14 0.18 -0.04 3.26 3.51 1aayA1 HIS 129 HB3 -0.01 -0.04 0.04 -0.04 3.20 3.15 1aayA1 HIS 129 HD2 -0.04 -0.01 0.02 -0.04 6.97 6.90 1aayA1 HIS 129 HE1 0.07 0.00 -0.06 -0.04 7.75 7.72 1aayA1 THR 130 H 0.03 0.34 0.09 -0.55 8.28 8.19 1aayA1 THR 130 HA 0.03 0.14 0.59 -0.75 4.39 4.40 1aayA1 THR 130 HB 0.01 -0.00 0.09 -0.04 4.32 4.38 1aayA1 THR 130 HG23 0.03 0.03 -0.01 -0.04 1.22 1.23 1aayA1 GLY 131 H -0.02 0.32 -0.37 -0.55 8.43 7.81 1aayA1 GLY 131 HA2 -0.02 0.05 0.22 -0.51 4.01 3.75 1aayA1 GLY 131 HA3 -0.01 0.06 0.38 -0.51 4.01 3.92 1aayA1 GLN 132 H -0.02 -0.02 -0.35 -0.55 8.47 7.54 1aayA1 GLN 132 HA -0.03 0.05 0.39 -0.75 4.36 4.02 1aayA1 GLN 132 HB2 -0.02 0.04 -0.02 -0.04 2.15 2.11 1aayA1 GLN 132 HB3 -0.02 -0.05 0.08 -0.04 2.02 1.99 1aayA1 GLN 132 HG2 -0.04 -0.03 -0.05 -0.04 2.40 2.24 1aayA1 GLN 132 HG3 -0.05 0.00 -0.28 -0.04 2.39 2.02 1aayA1 GLN 132 HE21 -0.06 0.03 -0.11 -0.04 6.97 6.79 1aayA1 GLN 132 HE22 -0.09 -0.04 -0.21 -0.04 7.69 7.31 1aayA1 LYS 133 H -0.03 0.18 0.01 -0.55 8.42 8.02 1aayA1 LYS 133 HA 0.04 0.12 0.57 -0.75 4.32 4.29 1aayA1 LYS 133 HB2 -0.03 0.01 0.01 -0.04 1.87 1.82 1aayA1 LYS 133 HB3 0.01 -0.11 -0.37 -0.04 1.79 1.28 1aayA1 LYS 133 HG2 0.01 -0.07 -0.34 -0.04 1.46 1.02 1aayA1 LYS 133 HG3 -0.02 0.20 -0.57 -0.04 1.46 1.03 1aayA1 LYS 133 HD2 -0.08 0.02 -0.12 -0.04 1.69 1.46 1aayA1 LYS 133 HD3 -0.12 0.08 -0.36 -0.04 1.68 1.23 1aayA1 LYS 133 HE2 -0.03 -0.12 -0.08 -0.04 2.99 2.72 1aayA1 LYS 133 HE3 -0.04 0.09 -0.10 -0.04 2.99 2.89 1aayA1 PRO 134 HA -0.22 0.06 0.37 -0.51 4.44 4.15 1aayA1 PRO 134 HB2 -1.31 -0.03 -0.05 -0.04 2.28 0.86 1aayA1 PRO 134 HB3 -0.45 0.00 0.06 -0.04 2.02 1.59 1aayA1 PRO 134 HG2 -0.12 0.04 0.03 -0.04 2.03 1.93 1aayA1 PRO 134 HG3 -0.14 0.00 -0.03 -0.04 2.03 1.82 1aayA1 PRO 134 HD2 0.05 0.18 0.16 -0.04 3.68 4.03 1aayA1 PRO 134 HD3 -0.02 0.23 -0.23 -0.04 3.65 3.60 1aayA1 PHE 135 H 0.10 0.43 -0.21 -0.55 8.34 8.12 1aayA1 PHE 135 HA 0.06 0.17 0.92 -0.75 4.62 5.02 1aayA1 PHE 135 HB2 0.13 -0.03 -0.10 -0.04 3.15 3.11 1aayA1 PHE 135 HB3 0.07 0.00 -0.07 -0.04 3.06 3.02 1aayA1 PHE 135 HD2 0.04 0.11 -0.28 -0.04 7.28 7.11 1aayA1 PHE 135 HE2 0.00 0.11 -0.04 -0.04 7.38 7.41 1aayA1 PHE 135 HZ -0.01 0.02 -0.02 -0.04 7.32 7.28 1aayA1 GLN 136 H 0.16 0.19 0.15 -0.55 8.47 8.43 1aayA1 GLN 136 HA 0.19 0.29 0.97 -0.75 4.36 5.05 1aayA1 GLN 136 HB2 0.05 0.00 -0.16 -0.04 2.15 1.99 1aayA1 GLN 136 HB3 0.07 0.00 -0.01 -0.04 2.02 2.03 1aayA1 GLN 136 HG2 0.07 0.00 -0.39 -0.04 2.40 2.04 1aayA1 GLN 136 HG3 0.05 0.13 -0.34 -0.04 2.39 2.19 1aayA1 GLN 136 HE21 0.00 -0.07 -0.01 -0.04 6.97 6.85 1aayA1 GLN 136 HE22 0.01 0.37 0.10 -0.04 7.69 8.13 1aayA1 CYS 137 H 0.24 0.73 0.09 -0.55 8.50 9.01 1aayA1 CYS 137 HA 0.20 0.05 0.56 -0.75 4.58 4.63 1aayA1 CYS 137 HB2 0.47 0.12 0.08 -0.04 2.97 3.60 1aayA1 CYS 137 HB3 0.28 -0.12 0.17 -0.04 2.97 3.26 1aayA1 ARG 138 H 0.09 0.17 0.21 -0.55 8.46 8.38 1aayA1 ARG 138 HA 0.04 0.12 0.32 -0.75 4.34 4.06 1aayA1 ARG 138 HB2 0.05 0.02 0.16 -0.04 1.90 2.09 1aayA1 ARG 138 HB3 0.03 -0.03 0.08 -0.04 1.80 1.84 1aayA1 ARG 138 HG2 0.01 0.03 -0.02 -0.04 1.67 1.65 1aayA1 ARG 138 HG3 0.02 0.02 0.08 -0.04 1.67 1.75 1aayA1 ARG 138 HD2 0.02 -0.00 0.03 -0.04 3.22 3.23 1aayA1 ARG 138 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1aayA1 ILE 139 H 0.01 -0.08 -0.30 -0.55 8.25 7.33 1aayA1 ILE 139 HA -0.08 0.25 0.69 -0.75 4.18 4.29 1aayA1 ILE 139 HB -0.50 -0.10 0.11 -0.04 1.89 1.35 1aayA1 ILE 139 HG12 -0.14 0.06 -0.01 -0.04 1.49 1.35 1aayA1 ILE 139 HG13 -0.09 0.07 -0.07 -0.04 1.21 1.09 1aayA1 ILE 139 HG23 -0.40 0.03 -0.14 -0.04 0.93 0.38 1aayA1 ILE 139 HD13 -0.01 -0.05 0.00 -0.04 0.88 0.78 1aayA1 CYS 140 H 0.02 -0.02 0.02 -0.55 8.50 7.97 1aayA1 CYS 140 HA 0.01 0.30 0.84 -0.75 4.58 4.97 1aayA1 CYS 140 HB2 0.14 0.06 0.14 -0.04 2.97 3.27 1aayA1 CYS 140 HB3 0.19 0.02 0.04 -0.04 2.97 3.17 1aayA1 MET 141 H 0.07 0.33 -0.20 -0.55 8.47 8.12 1aayA1 MET 141 HA 0.05 0.16 0.24 -0.75 4.52 4.22 1aayA1 MET 141 HB2 0.02 0.22 0.09 -0.04 2.15 2.43 1aayA1 MET 141 HB3 0.01 -0.06 0.12 -0.04 2.03 2.06 1aayA1 MET 141 HG2 0.01 0.03 -0.46 -0.04 2.63 2.17 1aayA1 MET 141 HG3 0.01 -0.03 -0.11 -0.04 2.56 2.39 1aayA1 MET 141 HE3 0.01 -0.02 -0.03 -0.04 2.10 2.01 1aayA1 ARG 142 H 0.08 -0.07 -0.41 -0.55 8.46 7.51 1aayA1 ARG 142 HA -0.10 0.12 0.49 -0.75 4.34 4.09 1aayA1 ARG 142 HB2 -0.06 0.05 0.04 -0.04 1.90 1.89 1aayA1 ARG 142 HB3 -0.10 -0.12 0.02 -0.04 1.80 1.56 1aayA1 ARG 142 HG2 -0.92 0.17 -0.16 -0.04 1.67 0.72 1aayA1 ARG 142 HG3 -0.30 0.01 0.08 -0.04 1.67 1.42 1aayA1 ARG 142 HD2 -0.12 0.00 -0.00 -0.04 3.22 3.05 1aayA1 ARG 142 HD3 -0.32 -0.07 -0.05 -0.04 3.22 2.74 1aayA1 ASN 143 H -0.24 0.13 0.22 -0.55 8.53 8.10 1aayA1 ASN 143 HA 0.01 0.25 0.93 -0.75 4.76 5.19 1aayA1 ASN 143 HB2 -0.11 -0.06 0.07 -0.04 2.88 2.74 1aayA1 ASN 143 HB3 -0.03 0.20 0.05 -0.04 2.79 2.96 1aayA1 ASN 143 HD21 -0.01 -0.01 -0.09 -0.04 7.03 6.87 1aayA1 ASN 143 HD22 0.01 0.04 -0.21 -0.04 7.74 7.53 1aayA1 PHE 144 H 0.22 0.78 0.29 -0.55 8.34 9.08 1aayA1 PHE 144 HA 0.04 0.17 0.89 -0.75 4.62 4.97 1aayA1 PHE 144 HB2 0.13 0.02 -0.05 -0.04 3.15 3.21 1aayA1 PHE 144 HB3 0.09 -0.18 0.00 -0.04 3.06 2.94 1aayA1 PHE 144 HD2 0.02 0.01 -0.15 -0.04 7.28 7.11 1aayA1 PHE 144 HE2 -0.20 -0.02 -0.10 -0.04 7.38 7.02 1aayA1 PHE 144 HZ -1.30 -0.01 -0.09 -0.04 7.32 5.88 1aayA1 SER 145 H 0.22 0.16 0.15 -0.55 8.46 8.44 1aayA1 SER 145 HA 0.14 0.20 0.59 -0.75 4.49 4.66 1aayA1 SER 145 HB2 0.08 0.05 0.09 -0.04 3.95 4.13 1aayA1 SER 145 HB3 0.07 0.12 0.08 -0.04 3.93 4.15 1aayA1 ARG 146 H 0.24 0.08 -0.11 -0.55 8.46 8.11 1aayA1 ARG 146 HA 0.05 0.29 0.95 -0.75 4.34 4.87 1aayA1 ARG 146 HB2 -0.15 -0.04 0.02 -0.04 1.90 1.69 1aayA1 ARG 146 HB3 -0.28 -0.15 0.05 -0.04 1.80 1.38 1aayA1 ARG 146 HG2 -0.05 0.05 -0.01 -0.04 1.67 1.62 1aayA1 ARG 146 HG3 0.04 0.10 -0.55 -0.04 1.67 1.22 1aayA1 ARG 146 HD2 -0.03 0.09 -0.06 -0.04 3.22 3.18 1aayA1 ARG 146 HD3 0.04 0.01 -0.07 -0.04 3.22 3.16 1aayA1 SER 147 H -0.66 0.24 0.15 -0.55 8.46 7.64 1aayA1 SER 147 HA -0.90 0.15 0.43 -0.75 4.49 3.42 1aayA1 SER 147 HB2 -0.44 0.07 0.01 -0.04 3.95 3.55 1aayA1 SER 147 HB3 -1.17 0.10 0.09 -0.04 3.93 2.91 1aayA1 ASP 148 H -0.30 0.13 0.00 -0.55 8.40 7.68 1aayA1 ASP 148 HA -0.13 0.15 0.57 -0.75 4.63 4.46 1aayA1 ASP 148 HB2 -0.10 0.05 0.06 -0.04 2.71 2.68 1aayA1 ASP 148 HB3 -0.15 0.06 0.10 -0.04 2.70 2.68 1aayA1 HIS 149 H -0.23 0.07 -0.37 -0.55 8.41 7.33 1aayA1 HIS 149 HA -0.09 0.09 0.40 -0.75 4.63 4.27 1aayA1 HIS 149 HB2 -0.03 0.02 0.03 -0.04 3.26 3.25 1aayA1 HIS 149 HB3 -0.02 0.07 0.01 -0.04 3.20 3.22 1aayA1 HIS 149 HD2 0.04 0.02 -0.01 -0.04 6.97 6.98 1aayA1 HIS 149 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.67 1aayA1 LEU 150 H -0.19 0.22 -0.37 -0.55 8.37 7.48 1aayA1 LEU 150 HA -0.75 0.08 0.42 -0.75 4.35 3.34 1aayA1 LEU 150 HB2 -0.09 0.00 -0.01 -0.04 1.64 1.50 1aayA1 LEU 150 HB3 -0.17 0.00 0.15 -0.04 1.64 1.57 1aayA1 LEU 150 HG -0.03 0.00 -0.30 -0.04 1.64 1.27 1aayA1 LEU 150 HD13 0.06 0.00 -0.17 -0.04 0.93 0.79 1aayA1 LEU 150 HD23 0.13 0.00 -0.13 -0.04 0.89 0.85 1aayA1 THR 151 H -0.12 0.40 -0.19 -0.55 8.28 7.82 1aayA1 THR 151 HA -0.04 0.03 0.36 -0.75 4.39 3.98 1aayA1 THR 151 HB -0.05 0.13 0.22 -0.04 4.32 4.57 1aayA1 THR 151 HG23 -0.01 -0.00 -0.08 -0.04 1.22 1.08 1aayA1 THR 152 H -0.03 0.38 -0.15 -0.55 8.28 7.94 1aayA1 THR 152 HA 0.01 0.11 0.51 -0.75 4.39 4.26 1aayA1 THR 152 HB 0.02 -0.03 0.04 -0.04 4.32 4.31 1aayA1 THR 152 HG23 0.04 0.03 0.04 -0.04 1.22 1.29 1aayA1 HIS 153 H -0.07 0.40 -0.32 -0.55 8.41 7.87 1aayA1 HIS 153 HA -0.10 0.02 0.33 -0.75 4.63 4.13 1aayA1 HIS 153 HB2 -0.36 0.00 0.10 -0.04 3.26 2.97 1aayA1 HIS 153 HB3 -0.55 0.09 0.21 -0.04 3.20 2.92 1aayA1 HIS 153 HD2 0.05 -0.02 -0.12 -0.04 6.97 6.83 1aayA1 HIS 153 HE1 0.12 0.04 -0.03 -0.04 7.75 7.84 1aayA1 ILE 154 H -0.06 0.57 -0.18 -0.55 8.25 8.03 1aayA1 ILE 154 HA -0.03 -0.02 0.45 -0.75 4.18 3.82 1aayA1 ILE 154 HB -0.00 0.19 0.15 -0.04 1.89 2.18 1aayA1 ILE 154 HG12 0.17 -0.14 0.09 -0.04 1.49 1.56 1aayA1 ILE 154 HG13 0.09 0.24 0.09 -0.04 1.21 1.59 1aayA1 ILE 154 HG23 0.04 -0.02 -0.02 -0.04 0.93 0.89 1aayA1 ILE 154 HD13 0.05 -0.02 0.01 -0.04 0.88 0.89 1aayA1 ARG 155 H -0.08 0.38 -0.39 -0.55 8.46 7.83 1aayA1 ARG 155 HA -0.03 -0.08 0.44 -0.75 4.34 3.91 1aayA1 ARG 155 HB2 -0.03 0.20 0.17 -0.04 1.90 2.20 1aayA1 ARG 155 HB3 -0.01 0.16 0.17 -0.04 1.80 2.08 1aayA1 ARG 155 HG2 -0.01 -0.11 0.08 -0.04 1.67 1.59 1aayA1 ARG 155 HG3 -0.01 0.12 0.14 -0.04 1.67 1.88 1aayA1 ARG 155 HD2 0.06 0.01 0.14 -0.04 3.22 3.39 1aayA1 ARG 155 HD3 0.04 0.11 0.08 -0.04 3.22 3.40 1aayA1 THR 156 H -0.27 0.53 -0.33 -0.55 8.28 7.66 1aayA1 THR 156 HA -0.12 0.04 0.43 -0.75 4.39 3.99 1aayA1 THR 156 HB -0.19 -0.03 0.10 -0.04 4.32 4.15 1aayA1 THR 156 HG23 -0.13 0.00 0.09 -0.04 1.22 1.14 1aayA1 HIS 157 H -0.19 0.39 -0.26 -0.55 8.41 7.80 1aayA1 HIS 157 HA -0.04 0.14 0.71 -0.75 4.63 4.69 1aayA1 HIS 157 HB2 -0.06 0.15 0.21 -0.04 3.26 3.53 1aayA1 HIS 157 HB3 -0.02 -0.02 0.01 -0.04 3.20 3.13 1aayA1 HIS 157 HD2 -0.11 -0.05 0.06 -0.04 6.97 6.83 1aayA1 HIS 157 HE1 0.10 0.03 -0.03 -0.04 7.75 7.80 1aayA1 THR 158 H 0.03 0.26 0.11 -0.55 8.28 8.12 1aayA1 THR 158 HA 0.02 0.15 0.56 -0.75 4.39 4.37 1aayA1 THR 158 HB 0.00 0.01 0.05 -0.04 4.32 4.34 1aayA1 THR 158 HG23 0.02 0.01 0.01 -0.04 1.22 1.22 1aayA1 GLY 159 H -0.02 0.52 -0.11 -0.55 8.43 8.27 1aayA1 GLY 159 HA2 -0.02 0.04 0.24 -0.51 4.01 3.75 1aayA1 GLY 159 HA3 -0.02 0.09 0.47 -0.51 4.01 4.04 1aayA1 GLU 160 H -0.02 -0.01 -0.16 -0.55 8.60 7.87 1aayA1 GLU 160 HA -0.03 0.07 0.46 -0.75 4.29 4.04 1aayA1 GLU 160 HB2 -0.02 0.04 -0.00 -0.04 2.09 2.06 1aayA1 GLU 160 HB3 -0.02 -0.07 0.13 -0.04 1.99 1.99 1aayA1 GLU 160 HG2 -0.04 0.01 -0.26 -0.04 2.34 2.01 1aayA1 GLU 160 HG3 -0.04 0.01 -0.06 -0.04 2.34 2.21 1aayA1 LYS 161 H -0.04 0.19 0.01 -0.55 8.42 8.02 1aayA1 LYS 161 HA 0.04 0.14 0.55 -0.75 4.32 4.30 1aayA1 LYS 161 HB2 -0.05 0.03 -0.00 -0.04 1.87 1.81 1aayA1 LYS 161 HB3 -0.01 -0.11 -0.30 -0.04 1.79 1.33 1aayA1 LYS 161 HG2 0.01 -0.13 -0.38 -0.04 1.46 0.92 1aayA1 LYS 161 HG3 -0.02 0.12 -0.80 -0.04 1.46 0.72 1aayA1 LYS 161 HD2 -0.08 0.04 -0.14 -0.04 1.69 1.47 1aayA1 LYS 161 HD3 -0.14 0.07 -0.38 -0.04 1.68 1.19 1aayA1 LYS 161 HE2 -0.04 -0.12 -0.08 -0.04 2.99 2.70 1aayA1 LYS 161 HE3 -0.04 0.06 -0.14 -0.04 2.99 2.83 1aayA1 PRO 162 HA -0.20 0.10 0.43 -0.51 4.44 4.26 1aayA1 PRO 162 HB2 -1.08 -0.01 -0.03 -0.04 2.28 1.12 1aayA1 PRO 162 HB3 -0.36 0.01 0.09 -0.04 2.02 1.72 1aayA1 PRO 162 HG2 -0.15 0.03 0.03 -0.04 2.03 1.91 1aayA1 PRO 162 HG3 -0.13 -0.00 -0.03 -0.04 2.03 1.82 1aayA1 PRO 162 HD2 0.04 0.20 0.18 -0.04 3.68 4.06 1aayA1 PRO 162 HD3 -0.01 0.18 -0.24 -0.04 3.65 3.54 1aayA1 PHE 163 H 0.12 0.45 -0.23 -0.55 8.34 8.13 1aayA1 PHE 163 HA 0.05 0.20 0.99 -0.75 4.62 5.10 1aayA1 PHE 163 HB2 0.13 -0.04 -0.10 -0.04 3.15 3.11 1aayA1 PHE 163 HB3 0.08 0.01 -0.12 -0.04 3.06 2.98 1aayA1 PHE 163 HD2 0.04 0.12 -0.29 -0.04 7.28 7.12 1aayA1 PHE 163 HE2 0.01 0.13 -0.01 -0.04 7.38 7.47 1aayA1 PHE 163 HZ 0.00 0.01 -0.01 -0.04 7.32 7.29 1aayA1 ALA 164 H 0.13 0.20 0.12 -0.55 8.40 8.30 1aayA1 ALA 164 HA 0.13 0.34 0.85 -0.75 4.34 4.91 1aayA1 ALA 164 HB3 0.04 0.02 -0.13 -0.04 1.41 1.29 1aayA1 CYS 165 H 0.16 0.61 0.06 -0.55 8.50 8.77 1aayA1 CYS 165 HA 0.22 0.06 0.51 -0.75 4.58 4.62 1aayA1 CYS 165 HB2 0.40 0.16 0.11 -0.04 2.97 3.59 1aayA1 CYS 165 HB3 0.24 -0.20 0.18 -0.04 2.97 3.15 1aayA1 ASP 166 H 0.11 0.16 0.19 -0.55 8.40 8.32 1aayA1 ASP 166 HA 0.05 0.14 0.38 -0.75 4.63 4.45 1aayA1 ASP 166 HB2 0.05 -0.05 0.11 -0.04 2.71 2.77 1aayA1 ASP 166 HB3 0.02 0.05 0.02 -0.04 2.70 2.76 1aayA1 ILE 167 H 0.05 -0.07 -0.22 -0.55 8.25 7.46 1aayA1 ILE 167 HA -0.07 0.24 0.74 -0.75 4.18 4.34 1aayA1 ILE 167 HB -0.39 -0.08 0.10 -0.04 1.89 1.48 1aayA1 ILE 167 HG12 -0.09 0.07 -0.02 -0.04 1.49 1.41 1aayA1 ILE 167 HG13 -0.04 -0.13 -0.10 -0.04 1.21 0.90 1aayA1 ILE 167 HG23 -0.48 0.03 -0.09 -0.04 0.93 0.34 1aayA1 ILE 167 HD13 -0.04 0.02 0.00 -0.04 0.88 0.82 1aayA1 CYS 168 H 0.10 -0.09 -0.03 -0.55 8.50 7.93 1aayA1 CYS 168 HA 0.01 0.35 0.99 -0.75 4.58 5.18 1aayA1 CYS 168 HB2 0.12 0.06 0.12 -0.04 2.97 3.23 1aayA1 CYS 168 HB3 0.11 0.04 -0.08 -0.04 2.97 3.00 1aayA1 GLY 169 H 0.07 0.32 -0.08 -0.55 8.43 8.20 1aayA1 GLY 169 HA2 0.03 0.12 0.27 -0.51 4.01 3.92 1aayA1 GLY 169 HA3 0.01 0.11 0.40 -0.51 4.01 4.03 1aayA1 ARG 170 H 0.05 -0.06 -0.38 -0.55 8.46 7.53 1aayA1 ARG 170 HA -0.15 0.11 0.48 -0.75 4.34 4.02 1aayA1 ARG 170 HB2 -0.08 0.06 0.04 -0.04 1.90 1.88 1aayA1 ARG 170 HB3 -0.22 -0.12 0.06 -0.04 1.80 1.48 1aayA1 ARG 170 HG2 -1.11 0.03 -0.23 -0.04 1.67 0.31 1aayA1 ARG 170 HG3 -0.41 0.03 0.06 -0.04 1.67 1.31 1aayA1 ARG 170 HD2 -0.10 0.02 -0.00 -0.04 3.22 3.09 1aayA1 ARG 170 HD3 -0.15 -0.05 -0.03 -0.04 3.22 2.95 1aayA1 LYS 171 H -0.29 0.13 0.21 -0.55 8.42 7.92 1aayA1 LYS 171 HA -0.09 0.27 0.85 -0.75 4.32 4.59 1aayA1 LYS 171 HB2 -0.15 -0.05 0.09 -0.04 1.87 1.72 1aayA1 LYS 171 HB3 -0.09 0.04 -0.07 -0.04 1.79 1.64 1aayA1 LYS 171 HG2 -0.03 -0.02 -0.21 -0.04 1.46 1.16 1aayA1 LYS 171 HG3 -0.07 0.10 -0.09 -0.04 1.46 1.37 1aayA1 LYS 171 HD2 -0.07 -0.04 0.01 -0.04 1.69 1.55 1aayA1 LYS 171 HD3 -0.05 0.11 0.01 -0.04 1.68 1.71 1aayA1 LYS 171 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1aayA1 LYS 171 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.92 1aayA1 PHE 172 H 0.15 0.56 0.23 -0.55 8.34 8.74 1aayA1 PHE 172 HA 0.01 0.18 0.85 -0.75 4.62 4.91 1aayA1 PHE 172 HB2 0.08 0.03 -0.06 -0.04 3.15 3.16 1aayA1 PHE 172 HB3 0.02 -0.19 0.03 -0.04 3.06 2.87 1aayA1 PHE 172 HD2 -0.01 0.04 -0.12 -0.04 7.28 7.15 1aayA1 PHE 172 HE2 -0.22 -0.02 -0.12 -0.04 7.38 6.98 1aayA1 PHE 172 HZ -0.75 -0.01 -0.11 -0.04 7.32 6.41 1aayA1 ALA 173 H 0.19 0.15 0.16 -0.55 8.40 8.35 1aayA1 ALA 173 HA 0.14 0.19 0.61 -0.75 4.34 4.54 1aayA1 ALA 173 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 1aayA1 ARG 174 H 0.15 0.07 -0.01 -0.55 8.46 8.12 1aayA1 ARG 174 HA -0.00 0.30 1.00 -0.75 4.34 4.88 1aayA1 ARG 174 HB2 -0.04 -0.03 0.05 -0.04 1.90 1.84 1aayA1 ARG 174 HB3 -0.11 -0.12 0.06 -0.04 1.80 1.59 1aayA1 ARG 174 HG2 0.03 0.09 -0.03 -0.04 1.67 1.71 1aayA1 ARG 174 HG3 0.04 0.02 -0.31 -0.04 1.67 1.37 1aayA1 ARG 174 HD2 0.00 0.00 -0.03 -0.04 3.22 3.16 1aayA1 ARG 174 HD3 -0.00 0.08 -0.07 -0.04 3.22 3.19 1aayA1 SER 175 H -0.72 0.25 0.14 -0.55 8.46 7.58 1aayA1 SER 175 HA -0.81 0.13 0.38 -0.75 4.49 3.44 1aayA1 SER 175 HB2 -0.37 0.06 0.03 -0.04 3.95 3.63 1aayA1 SER 175 HB3 -1.07 0.09 0.09 -0.04 3.93 3.00 1aayA1 ASP 176 H -0.22 0.10 -0.14 -0.55 8.40 7.60 1aayA1 ASP 176 HA -0.14 0.13 0.51 -0.75 4.63 4.38 1aayA1 ASP 176 HB2 -0.08 0.08 0.05 -0.04 2.71 2.72 1aayA1 ASP 176 HB3 -0.09 0.03 0.06 -0.04 2.70 2.65 1aayA1 GLU 177 H -0.18 0.11 -0.44 -0.55 8.60 7.55 1aayA1 GLU 177 HA -0.19 0.12 0.43 -0.75 4.29 3.90 1aayA1 GLU 177 HB2 -0.10 0.14 0.13 -0.04 2.09 2.22 1aayA1 GLU 177 HB3 -0.21 0.07 -0.02 -0.04 1.99 1.78 1aayA1 GLU 177 HG2 -0.03 0.08 0.01 -0.04 2.34 2.36 1aayA1 GLU 177 HG3 -0.04 -0.10 -0.00 -0.04 2.34 2.16 1aayA1 ARG 178 H -0.32 0.31 -0.16 -0.55 8.46 7.73 1aayA1 ARG 178 HA -0.89 0.08 0.32 -0.75 4.34 3.09 1aayA1 ARG 178 HB2 0.04 0.06 -0.05 -0.04 1.90 1.90 1aayA1 ARG 178 HB3 -0.12 0.08 0.08 -0.04 1.80 1.80 1aayA1 ARG 178 HG2 0.06 -0.10 -0.18 -0.04 1.67 1.41 1aayA1 ARG 178 HG3 0.23 0.04 -0.34 -0.04 1.67 1.56 1aayA1 ARG 178 HD2 0.13 0.04 -0.13 -0.04 3.22 3.23 1aayA1 ARG 178 HD3 0.21 -0.02 -0.21 -0.04 3.22 3.15 1aayA1 LYS 179 H -0.18 0.54 -0.16 -0.55 8.42 8.06 1aayA1 LYS 179 HA -0.06 0.00 0.33 -0.75 4.32 3.84 1aayA1 LYS 179 HB2 -0.09 0.02 0.10 -0.04 1.87 1.86 1aayA1 LYS 179 HB3 -0.11 0.04 0.14 -0.04 1.79 1.81 1aayA1 LYS 179 HG2 -0.06 0.03 -0.18 -0.04 1.46 1.22 1aayA1 LYS 179 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.37 1aayA1 LYS 179 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 1aayA1 LYS 179 HD3 -0.06 -0.03 -0.02 -0.04 1.68 1.53 1aayA1 LYS 179 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.88 1aayA1 LYS 179 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 1aayA1 ARG 180 H -0.15 0.45 -0.28 -0.55 8.46 7.92 1aayA1 ARG 180 HA -0.07 0.02 0.40 -0.75 4.34 3.93 1aayA1 ARG 180 HB2 -0.09 0.03 0.14 -0.04 1.90 1.93 1aayA1 ARG 180 HB3 -0.12 0.08 0.14 -0.04 1.80 1.85 1aayA1 ARG 180 HG2 -0.05 0.01 -0.08 -0.04 1.67 1.50 1aayA1 ARG 180 HG3 -0.05 -0.03 0.06 -0.04 1.67 1.61 1aayA1 ARG 180 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.13 1aayA1 ARG 180 HD3 -0.05 -0.03 -0.00 -0.04 3.22 3.10 1aayA1 HIS 181 H -0.17 0.40 -0.33 -0.55 8.41 7.77 1aayA1 HIS 181 HA -0.11 0.07 0.48 -0.75 4.63 4.31 1aayA1 HIS 181 HB2 -0.20 -0.01 0.05 -0.04 3.26 3.06 1aayA1 HIS 181 HB3 -0.51 0.10 0.17 -0.04 3.20 2.92 1aayA1 HIS 181 HD2 0.17 -0.03 -0.13 -0.04 6.97 6.93 1aayA1 HIS 181 HE1 0.11 0.03 -0.04 -0.04 7.75 7.81 1aayA1 THR 182 H -0.00 0.66 0.05 -0.55 8.28 8.44 1aayA1 THR 182 HA 0.00 -0.04 0.34 -0.75 4.39 3.93 1aayA1 THR 182 HB 0.02 0.09 0.07 -0.04 4.32 4.46 1aayA1 THR 182 HG23 0.10 -0.03 0.02 -0.04 1.22 1.27 1aayA1 LYS 183 H -0.10 0.32 -0.51 -0.55 8.42 7.58 1aayA1 LYS 183 HA -0.04 0.01 0.33 -0.75 4.32 3.86 1aayA1 LYS 183 HB2 -0.07 0.19 0.07 -0.04 1.87 2.02 1aayA1 LYS 183 HB3 -0.08 0.04 -0.04 -0.04 1.79 1.67 1aayA1 LYS 183 HG2 -0.04 -0.06 0.05 -0.04 1.46 1.37 1aayA1 LYS 183 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.40 1aayA1 LYS 183 HD2 -0.04 -0.00 -0.00 -0.04 1.69 1.60 1aayA1 LYS 183 HD3 -0.03 -0.04 0.00 -0.04 1.68 1.57 1aayA1 LYS 183 HE2 -0.06 0.20 0.10 -0.04 2.99 3.19 1aayA1 LYS 183 HE3 -0.04 -0.06 0.02 -0.04 2.99 2.87 1aayA1 ILE 184 H -0.28 0.57 -0.20 -0.55 8.25 7.79 1aayA1 ILE 184 HA -0.13 -0.05 0.41 -0.75 4.18 3.66 1aayA1 ILE 184 HB -0.18 0.02 0.12 -0.04 1.89 1.81 1aayA1 ILE 184 HG12 -0.84 0.40 0.10 -0.04 1.49 1.11 1aayA1 ILE 184 HG13 -0.74 -0.02 -0.29 -0.04 1.21 0.12 1aayA1 ILE 184 HG23 -0.15 0.02 0.10 -0.04 0.93 0.86 1aayA1 ILE 184 HD13 -0.22 -0.03 -0.01 -0.04 0.88 0.58 1aayA1 HIS 185 H -0.23 0.44 -0.38 -0.55 8.41 7.70 1aayA1 HIS 185 HA -0.04 0.12 0.44 -0.75 4.63 4.39 1aayA1 HIS 185 HB2 -0.04 0.11 0.06 -0.04 3.26 3.34 1aayA1 HIS 185 HB3 -0.02 -0.01 0.10 -0.04 3.20 3.23 1aayA1 HIS 185 HD2 -0.06 0.00 0.09 -0.04 6.97 6.95 1aayA1 HIS 185 HE1 0.07 0.02 -0.06 -0.04 7.75 7.73 1aayA1 LEU 186 H -0.02 0.39 -0.35 -0.55 8.37 7.85 1aayA1 LEU 186 HA 0.02 0.07 0.63 -0.75 4.35 4.31 1aayA1 LEU 186 HB2 -0.02 0.05 0.15 -0.04 1.64 1.79 1aayA1 LEU 186 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.58 1aayA1 LEU 186 HG 0.00 0.01 0.05 -0.04 1.64 1.66 1aayA1 LEU 186 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1aayA1 LEU 186 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 1aayA1 ARG 187 H -0.03 0.07 -0.12 -0.55 8.46 7.82 1aayA1 ARG 187 HA -0.01 0.11 0.16 -0.75 4.34 3.84 1aayA1 ARG 187 HB2 -0.01 0.21 -0.10 -0.04 1.90 1.96 1aayA1 ARG 187 HB3 -0.02 -0.05 -0.07 -0.04 1.80 1.62 1aayA1 ARG 187 HG2 -0.01 0.00 0.07 -0.04 1.67 1.68 1aayA1 ARG 187 HG3 -0.00 0.01 0.05 -0.04 1.67 1.69 1aayA1 ARG 187 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1aayA1 ARG 187 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15