============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 3 1.040 -12.608 -18.223 13.376 -99.200 -91.000 TRP6 3 1.020 -14.199 -20.011 13.489 -99.200 -91.000 TYR 15 0.840 -2.793 8.405 4.681 -99.200 -91.000 PHE 19 1.000 -0.308 6.485 -3.513 -99.200 -91.000 TRP 31 1.040 3.303 1.919 -6.140 -99.200 -91.000 TRP6 31 1.020 3.103 1.001 -3.936 -99.200 -91.000 HIS 48 0.900 -8.220 25.414 0.501 -99.200 -91.000 PHE 51 1.000 2.034 17.705 -2.716 -99.200 -91.000 PHE 56 1.000 -6.879 7.628 5.207 -99.200 -91.000 PHE 59 1.000 -4.059 -3.831 0.670 -99.200 -91.000 PHE 68 1.000 1.677 -2.595 0.888 -99.200 -91.000 TYR 76 0.840 6.324 3.912 -7.987 -99.200 -91.000 PHE 85 1.000 -1.292 -1.809 9.849 -99.200 -91.000 TYR 89 0.840 -2.912 9.165 9.969 -99.200 -91.000 PHE 90 1.000 -5.967 5.854 12.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s79A12 GLY 100 HA2 0.10 -0.07 0.15 -0.51 4.01 3.68 1s79A12 GLY 100 HA3 0.09 -0.02 0.21 -0.51 4.01 3.79 1s79A12 ARG 101 H 0.10 0.22 -0.02 -0.55 8.46 8.21 1s79A12 ARG 101 HA 0.09 0.17 0.78 -0.75 4.34 4.63 1s79A12 ARG 101 HB2 0.05 0.02 0.03 -0.04 1.90 1.96 1s79A12 ARG 101 HB3 0.07 0.00 0.17 -0.04 1.80 2.00 1s79A12 ARG 101 HG2 -0.03 0.01 0.02 -0.04 1.67 1.64 1s79A12 ARG 101 HG3 -0.01 0.00 0.01 -0.04 1.67 1.63 1s79A12 ARG 101 HD2 0.03 0.01 0.05 -0.04 3.22 3.27 1s79A12 ARG 101 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1s79A12 TRP 102 H 0.42 0.23 -0.28 -0.55 7.97 7.80 1s79A12 TRP 102 HA 0.02 0.00 0.25 -0.75 4.62 4.14 1s79A12 TRP 102 HB2 0.01 0.10 -0.57 -0.04 3.23 2.74 1s79A12 TRP 102 HB3 0.01 -0.01 0.21 -0.04 3.23 3.40 1s79A12 TRP 102 HD1 0.02 -0.01 0.04 -0.04 7.22 7.23 1s79A12 TRP 102 HE1 0.01 -0.01 0.01 -0.04 10.20 10.17 1s79A12 TRP 102 HE3 0.01 0.01 0.01 -0.04 7.59 7.58 1s79A12 TRP 102 HZ2 0.01 -0.01 -0.00 -0.04 7.44 7.40 1s79A12 TRP 102 HZ3 0.01 -0.00 -0.00 -0.04 7.13 7.09 1s79A12 TRP 102 HH2 0.01 -0.00 -0.00 -0.04 7.19 7.15 1s79A12 ILE 103 H 0.13 -0.02 -0.19 -0.55 8.25 7.62 1s79A12 ILE 103 HA 0.09 0.13 0.64 -0.75 4.18 4.27 1s79A12 ILE 103 HB 0.05 0.04 0.03 -0.04 1.89 1.98 1s79A12 ILE 103 HG12 0.07 -0.18 0.03 -0.04 1.49 1.36 1s79A12 ILE 103 HG13 0.04 0.35 -0.18 -0.04 1.21 1.38 1s79A12 ILE 103 HG23 0.09 0.00 -0.14 -0.04 0.93 0.84 1s79A12 ILE 103 HD13 0.05 -0.02 -0.02 -0.04 0.88 0.85 1s79A12 LEU 104 H 0.03 0.07 0.14 -0.55 8.37 8.07 1s79A12 LEU 104 HA -0.02 -0.02 0.35 -0.75 4.35 3.91 1s79A12 LEU 104 HB2 0.01 -0.02 0.18 -0.04 1.64 1.77 1s79A12 LEU 104 HB3 0.00 0.01 -0.03 -0.04 1.64 1.58 1s79A12 LEU 104 HG 0.00 0.01 0.04 -0.04 1.64 1.65 1s79A12 LEU 104 HD13 -0.02 -0.04 0.06 -0.04 0.93 0.90 1s79A12 LEU 104 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1s79A12 LYS 105 H -0.02 0.02 0.11 -0.55 8.42 7.98 1s79A12 LYS 105 HA -0.01 -0.07 0.41 -0.75 4.32 3.89 1s79A12 LYS 105 HB2 -0.00 0.04 -0.74 -0.04 1.87 1.13 1s79A12 LYS 105 HB3 0.00 0.07 0.01 -0.04 1.79 1.83 1s79A12 LYS 105 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 1s79A12 LYS 105 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 1s79A12 LYS 105 HD2 -0.01 0.00 0.06 -0.04 1.69 1.69 1s79A12 LYS 105 HD3 -0.01 -0.12 -0.06 -0.04 1.68 1.45 1s79A12 LYS 105 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1s79A12 LYS 105 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1s79A12 ASN 106 H -0.00 0.04 0.11 -0.55 8.53 8.14 1s79A12 ASN 106 HA 0.01 0.07 0.40 -0.75 4.76 4.49 1s79A12 ASN 106 HB2 0.00 -0.02 0.13 -0.04 2.88 2.96 1s79A12 ASN 106 HB3 0.02 0.00 -0.14 -0.04 2.79 2.63 1s79A12 ASN 106 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 1s79A12 ASN 106 HD22 0.00 0.02 0.02 -0.04 7.74 7.75 1s79A12 ASP 107 H 0.04 0.11 0.12 -0.55 8.40 8.12 1s79A12 ASP 107 HA 0.03 0.17 0.56 -0.75 4.63 4.64 1s79A12 ASP 107 HB2 0.06 0.03 0.23 -0.04 2.71 2.98 1s79A12 ASP 107 HB3 0.06 -0.21 0.20 -0.04 2.70 2.70 1s79A12 VAL 108 H 0.02 0.40 0.20 -0.55 8.24 8.31 1s79A12 VAL 108 HA 0.02 0.07 0.30 -0.75 4.13 3.76 1s79A12 VAL 108 HB 0.01 0.03 0.03 -0.04 2.12 2.16 1s79A12 VAL 108 HG13 0.01 0.03 0.01 -0.04 0.97 0.97 1s79A12 VAL 108 HG23 0.00 -0.03 0.01 -0.04 0.95 0.90 1s79A12 LYS 109 H 0.02 0.06 -0.40 -0.55 8.42 7.54 1s79A12 LYS 109 HA -0.05 0.10 0.43 -0.75 4.32 4.04 1s79A12 LYS 109 HB2 0.01 0.03 0.01 -0.04 1.87 1.88 1s79A12 LYS 109 HB3 0.02 0.04 0.07 -0.04 1.79 1.87 1s79A12 LYS 109 HG2 0.04 -0.29 -0.03 -0.04 1.46 1.14 1s79A12 LYS 109 HG3 0.07 0.09 -0.02 -0.04 1.46 1.56 1s79A12 LYS 109 HD2 0.02 -0.00 0.04 -0.04 1.69 1.70 1s79A12 LYS 109 HD3 0.04 0.01 0.04 -0.04 1.68 1.73 1s79A12 LYS 109 HE2 0.06 0.02 -0.00 -0.04 2.99 3.03 1s79A12 LYS 109 HE3 0.04 0.02 0.00 -0.04 2.99 3.01 1s79A12 ASN 110 H 0.04 0.15 -0.18 -0.55 8.53 8.00 1s79A12 ASN 110 HA 0.25 0.16 0.66 -0.75 4.76 5.07 1s79A12 ASN 110 HB2 0.10 -0.01 0.09 -0.04 2.88 3.02 1s79A12 ASN 110 HB3 0.16 0.07 0.12 -0.04 2.79 3.09 1s79A12 ASN 110 HD21 0.31 0.11 -0.28 -0.04 7.03 7.13 1s79A12 ASN 110 HD22 0.17 0.03 -0.09 -0.04 7.74 7.81 1s79A12 ARG 111 H 0.03 0.23 -0.17 -0.55 8.46 8.01 1s79A12 ARG 111 HA 0.09 0.09 0.57 -0.75 4.34 4.33 1s79A12 ARG 111 HB2 0.05 0.12 -0.06 -0.04 1.90 1.97 1s79A12 ARG 111 HB3 0.04 -0.01 -0.11 -0.04 1.80 1.68 1s79A12 ARG 111 HG2 0.09 0.01 -0.19 -0.04 1.67 1.54 1s79A12 ARG 111 HG3 0.06 -0.11 -0.13 -0.04 1.67 1.45 1s79A12 ARG 111 HD2 0.08 -0.03 0.01 -0.04 3.22 3.24 1s79A12 ARG 111 HD3 0.07 0.09 0.01 -0.04 3.22 3.35 1s79A12 SER 112 H -0.02 0.33 -0.21 -0.55 8.46 8.01 1s79A12 SER 112 HA 0.03 0.07 0.84 -0.75 4.49 4.67 1s79A12 SER 112 HB2 -0.01 0.07 0.20 -0.04 3.95 4.16 1s79A12 SER 112 HB3 0.06 -0.06 0.01 -0.04 3.93 3.89 1s79A12 VAL 113 H -0.01 0.30 0.21 -0.55 8.24 8.19 1s79A12 VAL 113 HA -0.21 0.04 0.85 -0.75 4.13 4.06 1s79A12 VAL 113 HB -0.24 0.23 0.11 -0.04 2.12 2.19 1s79A12 VAL 113 HG13 -0.25 -0.01 -0.03 -0.04 0.97 0.64 1s79A12 VAL 113 HG23 -0.14 0.08 -0.25 -0.04 0.95 0.59 1s79A12 TYR 114 H -0.19 0.37 0.26 -0.55 8.29 8.17 1s79A12 TYR 114 HA -0.62 0.07 1.12 -0.75 4.56 4.37 1s79A12 TYR 114 HB2 -1.70 -0.02 -0.12 -0.04 3.06 1.18 1s79A12 TYR 114 HB3 -0.68 -0.02 0.02 -0.04 2.98 2.26 1s79A12 TYR 114 HD2 -0.93 -0.01 -0.13 -0.04 7.15 6.04 1s79A12 TYR 114 HE2 0.07 -0.09 -0.14 -0.04 6.85 6.65 1s79A12 ILE 115 H -0.66 0.48 0.35 -0.55 8.25 7.88 1s79A12 ILE 115 HA -0.49 0.10 1.14 -0.75 4.18 4.18 1s79A12 ILE 115 HB 0.06 -0.04 0.07 -0.04 1.89 1.94 1s79A12 ILE 115 HG12 -0.24 0.05 -0.09 -0.04 1.49 1.16 1s79A12 ILE 115 HG13 -0.25 -0.16 -0.53 -0.04 1.21 0.23 1s79A12 ILE 115 HG23 -0.66 0.04 -0.15 -0.04 0.93 0.13 1s79A12 ILE 115 HD13 0.05 -0.00 -0.14 -0.04 0.88 0.75 1s79A12 LYS 116 H -0.45 0.52 0.37 -0.55 8.42 8.31 1s79A12 LYS 116 HA -0.22 0.13 1.01 -0.75 4.32 4.49 1s79A12 LYS 116 HB2 -0.13 -0.03 -0.07 -0.04 1.87 1.60 1s79A12 LYS 116 HB3 -0.15 0.03 0.10 -0.04 1.79 1.74 1s79A12 LYS 116 HG2 0.00 -0.01 -0.06 -0.04 1.46 1.35 1s79A12 LYS 116 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.43 1s79A12 LYS 116 HD2 0.27 -0.03 -0.02 -0.04 1.69 1.87 1s79A12 LYS 116 HD3 0.18 -0.02 -0.04 -0.04 1.68 1.76 1s79A12 LYS 116 HE2 0.12 -0.00 -0.01 -0.04 2.99 3.05 1s79A12 LYS 116 HE3 0.19 0.05 -0.10 -0.04 2.99 3.08 1s79A12 GLY 117 H -0.04 0.17 0.20 -0.55 8.43 8.20 1s79A12 GLY 117 HA2 -0.07 -0.04 0.39 -0.51 4.01 3.78 1s79A12 GLY 117 HA3 -0.22 0.31 1.04 -0.51 4.01 4.63 1s79A12 PHE 118 H 0.11 0.19 0.19 -0.55 8.34 8.27 1s79A12 PHE 118 HA -0.09 0.17 0.72 -0.75 4.62 4.67 1s79A12 PHE 118 HB2 -0.04 0.28 0.10 -0.04 3.15 3.45 1s79A12 PHE 118 HB3 -0.02 -0.06 -0.01 -0.04 3.06 2.92 1s79A12 PHE 118 HD2 -0.14 0.03 -0.04 -0.04 7.28 7.09 1s79A12 PHE 118 HE2 -0.33 -0.03 -0.10 -0.04 7.38 6.88 1s79A12 PHE 118 HZ -0.24 -0.01 -0.12 -0.04 7.32 6.91 1s79A12 PRO 119 HA 0.13 0.08 0.34 -0.51 4.44 4.48 1s79A12 PRO 119 HB2 0.09 -0.39 0.06 -0.04 2.28 2.00 1s79A12 PRO 119 HB3 0.11 0.06 0.13 -0.04 2.02 2.29 1s79A12 PRO 119 HG2 0.14 -0.06 0.06 -0.04 2.03 2.13 1s79A12 PRO 119 HG3 0.20 0.12 0.08 -0.04 2.03 2.40 1s79A12 PRO 119 HD2 0.30 0.07 0.14 -0.04 3.68 4.15 1s79A12 PRO 119 HD3 0.43 0.27 0.17 -0.04 3.65 4.47 1s79A12 THR 120 H 0.12 0.11 0.15 -0.55 8.28 8.11 1s79A12 THR 120 HA 0.17 0.13 0.32 -0.75 4.39 4.25 1s79A12 THR 120 HB 0.06 -0.08 0.06 -0.04 4.32 4.32 1s79A12 THR 120 HG23 0.08 0.02 0.00 -0.04 1.22 1.27 1s79A12 ASP 121 H 0.05 -0.08 -0.32 -0.55 8.40 7.50 1s79A12 ASP 121 HA -0.01 0.18 0.62 -0.75 4.63 4.66 1s79A12 ASP 121 HB2 0.00 -0.01 -0.02 -0.04 2.71 2.64 1s79A12 ASP 121 HB3 0.01 0.04 0.01 -0.04 2.70 2.72 1s79A12 ALA 122 H 0.04 -0.12 -0.18 -0.55 8.40 7.60 1s79A12 ALA 122 HA -0.05 -0.08 0.27 -0.75 4.34 3.72 1s79A12 ALA 122 HB3 -0.05 0.11 -0.16 -0.04 1.41 1.27 1s79A12 THR 123 H -0.03 -0.07 -0.21 -0.55 8.28 7.42 1s79A12 THR 123 HA -0.04 0.26 0.42 -0.75 4.39 4.28 1s79A12 THR 123 HB -0.02 -0.21 0.03 -0.04 4.32 4.07 1s79A12 THR 123 HG23 -0.01 0.05 0.08 -0.04 1.22 1.30 1s79A12 LEU 124 H -0.03 0.21 0.15 -0.55 8.37 8.15 1s79A12 LEU 124 HA -0.05 0.14 0.34 -0.75 4.35 4.02 1s79A12 LEU 124 HB2 -0.02 -0.03 0.19 -0.04 1.64 1.74 1s79A12 LEU 124 HB3 -0.01 0.05 -0.04 -0.04 1.64 1.60 1s79A12 LEU 124 HG -0.01 0.04 0.05 -0.04 1.64 1.68 1s79A12 LEU 124 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 1s79A12 LEU 124 HD23 -0.02 0.02 0.03 -0.04 0.89 0.88 1s79A12 ASP 125 H -0.02 0.03 -0.28 -0.55 8.40 7.59 1s79A12 ASP 125 HA -0.00 0.15 0.40 -0.75 4.63 4.42 1s79A12 ASP 125 HB2 0.00 -0.09 0.03 -0.04 2.71 2.62 1s79A12 ASP 125 HB3 0.01 0.08 -0.02 -0.04 2.70 2.73 1s79A12 ASP 126 H -0.02 0.01 -0.29 -0.55 8.40 7.56 1s79A12 ASP 126 HA 0.05 0.10 0.40 -0.75 4.63 4.43 1s79A12 ASP 126 HB2 -0.02 -0.13 0.10 -0.04 2.71 2.62 1s79A12 ASP 126 HB3 -0.01 0.10 -0.04 -0.04 2.70 2.71 1s79A12 ILE 127 H -0.13 0.62 -0.20 -0.55 8.25 7.99 1s79A12 ILE 127 HA -0.30 0.05 0.33 -0.75 4.18 3.52 1s79A12 ILE 127 HB -0.17 0.03 -0.02 -0.04 1.89 1.69 1s79A12 ILE 127 HG12 -1.24 -0.04 -0.09 -0.04 1.49 0.09 1s79A12 ILE 127 HG13 -0.35 0.08 -0.23 -0.04 1.21 0.67 1s79A12 ILE 127 HG23 -0.23 -0.00 -0.18 -0.04 0.93 0.48 1s79A12 ILE 127 HD13 -0.33 0.05 -0.14 -0.04 0.88 0.42 1s79A12 LYS 128 H -0.02 0.41 -0.39 -0.55 8.42 7.86 1s79A12 LYS 128 HA 0.03 0.00 0.41 -0.75 4.32 4.02 1s79A12 LYS 128 HB2 -0.00 0.11 0.15 -0.04 1.87 2.09 1s79A12 LYS 128 HB3 0.01 0.04 0.12 -0.04 1.79 1.92 1s79A12 LYS 128 HG2 0.00 -0.00 -0.07 -0.04 1.46 1.35 1s79A12 LYS 128 HG3 0.00 -0.05 0.12 -0.04 1.46 1.49 1s79A12 LYS 128 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1s79A12 LYS 128 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1s79A12 LYS 128 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.96 1s79A12 LYS 128 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1s79A12 GLU 129 H 0.06 0.30 -0.48 -0.55 8.60 7.94 1s79A12 GLU 129 HA 0.04 0.04 0.42 -0.75 4.29 4.03 1s79A12 GLU 129 HB2 0.07 0.21 0.24 -0.04 2.09 2.57 1s79A12 GLU 129 HB3 0.12 0.00 0.05 -0.04 1.99 2.12 1s79A12 GLU 129 HG2 0.07 -0.05 -0.00 -0.04 2.34 2.31 1s79A12 GLU 129 HG3 0.04 0.00 0.03 -0.04 2.34 2.37 1s79A12 TRP 130 H 0.27 0.38 -0.09 -0.55 7.97 7.99 1s79A12 TRP 130 HA -0.09 0.05 0.39 -0.75 4.62 4.21 1s79A12 TRP 130 HB2 -0.00 -0.01 0.09 -0.04 3.23 3.27 1s79A12 TRP 130 HB3 0.11 0.04 0.07 -0.04 3.23 3.41 1s79A12 TRP 130 HD1 -1.26 -0.05 -0.01 -0.04 7.22 5.85 1s79A12 TRP 130 HE1 -1.26 -0.04 -0.04 -0.04 10.20 8.82 1s79A12 TRP 130 HE3 0.18 0.01 -0.40 -0.04 7.59 7.34 1s79A12 TRP 130 HZ2 -0.02 0.01 -0.18 -0.04 7.44 7.21 1s79A12 TRP 130 HZ3 0.44 -0.02 -0.16 -0.04 7.13 7.35 1s79A12 TRP 130 HH2 0.24 0.04 -0.12 -0.04 7.19 7.31 1s79A12 LEU 131 H 0.33 0.44 -0.18 -0.55 8.37 8.41 1s79A12 LEU 131 HA 0.28 0.05 0.33 -0.75 4.35 4.26 1s79A12 LEU 131 HB2 0.20 0.27 0.16 -0.04 1.64 2.23 1s79A12 LEU 131 HB3 0.10 0.04 -0.08 -0.04 1.64 1.65 1s79A12 LEU 131 HG 0.50 0.02 -0.11 -0.04 1.64 2.00 1s79A12 LEU 131 HD13 0.41 0.04 -0.10 -0.04 0.93 1.24 1s79A12 LEU 131 HD23 0.26 -0.04 -0.24 -0.04 0.89 0.82 1s79A12 GLU 132 H 0.04 0.45 -0.12 -0.55 8.60 8.42 1s79A12 GLU 132 HA -0.05 0.01 0.38 -0.75 4.29 3.88 1s79A12 GLU 132 HB2 -0.01 0.18 0.24 -0.04 2.09 2.46 1s79A12 GLU 132 HB3 -0.03 -0.11 0.05 -0.04 1.99 1.86 1s79A12 GLU 132 HG2 -0.01 -0.11 0.21 -0.04 2.34 2.39 1s79A12 GLU 132 HG3 -0.00 -0.09 0.05 -0.04 2.34 2.26 1s79A12 ASP 133 H -0.11 0.26 -0.87 -0.55 8.40 7.13 1s79A12 ASP 133 HA -0.11 -0.01 0.43 -0.75 4.63 4.19 1s79A12 ASP 133 HB2 -0.19 0.18 0.13 -0.04 2.71 2.79 1s79A12 ASP 133 HB3 -0.40 0.09 0.01 -0.04 2.70 2.35 1s79A12 LYS 134 H -0.12 0.57 -0.41 -0.55 8.42 7.90 1s79A12 LYS 134 HA -0.10 0.01 0.42 -0.75 4.32 3.88 1s79A12 LYS 134 HB2 -0.20 -0.08 0.15 -0.04 1.87 1.71 1s79A12 LYS 134 HB3 -0.28 0.13 -0.30 -0.04 1.79 1.30 1s79A12 LYS 134 HG2 -0.04 0.09 -0.26 -0.04 1.46 1.21 1s79A12 LYS 134 HG3 -0.34 -0.07 -0.09 -0.04 1.46 0.92 1s79A12 LYS 134 HD2 -0.50 -0.13 -0.20 -0.04 1.69 0.82 1s79A12 LYS 134 HD3 -1.27 -0.02 -0.08 -0.04 1.68 0.26 1s79A12 LYS 134 HE2 -0.70 -0.04 -0.10 -0.04 2.99 2.11 1s79A12 LYS 134 HE3 -0.54 0.03 -0.19 -0.04 2.99 2.25 1s79A12 GLY 135 H -0.06 0.29 0.16 -0.55 8.43 8.28 1s79A12 GLY 135 HA2 -0.10 -0.08 0.35 -0.51 4.01 3.67 1s79A12 GLY 135 HA3 0.03 0.06 0.36 -0.51 4.01 3.94 1s79A12 GLN 136 H -0.42 0.11 0.10 -0.55 8.47 7.71 1s79A12 GLN 136 HA -0.15 0.19 0.84 -0.75 4.36 4.49 1s79A12 GLN 136 HB2 -0.11 0.03 -0.06 -0.04 2.15 1.96 1s79A12 GLN 136 HB3 -0.11 0.08 -0.04 -0.04 2.02 1.91 1s79A12 GLN 136 HG2 -0.17 -0.01 0.09 -0.04 2.40 2.27 1s79A12 GLN 136 HG3 -0.23 -0.11 0.19 -0.04 2.39 2.20 1s79A12 GLN 136 HE21 -0.07 -0.02 -0.05 -0.04 6.97 6.79 1s79A12 GLN 136 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.61 1s79A12 VAL 137 H -0.09 0.21 0.05 -0.55 8.24 7.86 1s79A12 VAL 137 HA -0.05 0.18 0.75 -0.75 4.13 4.26 1s79A12 VAL 137 HB 0.10 0.02 -0.19 -0.04 2.12 2.01 1s79A12 VAL 137 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 1s79A12 VAL 137 HG23 0.17 -0.02 -0.09 -0.04 0.95 0.96 1s79A12 LEU 138 H 0.04 0.59 0.28 -0.55 8.37 8.73 1s79A12 LEU 138 HA 0.00 0.10 0.61 -0.75 4.35 4.31 1s79A12 LEU 138 HB2 0.04 0.08 0.06 -0.04 1.64 1.78 1s79A12 LEU 138 HB3 0.01 -0.02 0.05 -0.04 1.64 1.64 1s79A12 LEU 138 HG 0.00 -0.01 -0.05 -0.04 1.64 1.54 1s79A12 LEU 138 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1s79A12 LEU 138 HD23 -0.02 0.01 -0.21 -0.04 0.89 0.63 1s79A12 ASN 139 H 0.07 0.19 0.12 -0.55 8.53 8.36 1s79A12 ASN 139 HA 0.03 0.19 0.91 -0.75 4.76 5.13 1s79A12 ASN 139 HB2 0.06 -0.01 0.06 -0.04 2.88 2.94 1s79A12 ASN 139 HB3 0.06 -0.01 -0.02 -0.04 2.79 2.78 1s79A12 ASN 139 HD21 0.01 0.00 -0.04 -0.04 7.03 6.97 1s79A12 ASN 139 HD22 0.03 -0.01 -0.06 -0.04 7.74 7.65 1s79A12 ILE 140 H 0.03 0.19 0.06 -0.55 8.25 7.99 1s79A12 ILE 140 HA 0.08 0.55 1.09 -0.75 4.18 5.15 1s79A12 ILE 140 HB 0.01 -0.04 0.09 -0.04 1.89 1.91 1s79A12 ILE 140 HG12 0.04 -0.07 -0.70 -0.04 1.49 0.73 1s79A12 ILE 140 HG13 0.01 -0.01 -0.16 -0.04 1.21 1.01 1s79A12 ILE 140 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1s79A12 ILE 140 HD13 0.04 0.06 -0.06 -0.04 0.88 0.89 1s79A12 GLN 141 H 0.14 0.44 0.25 -0.55 8.47 8.76 1s79A12 GLN 141 HA 0.02 0.13 0.83 -0.75 4.36 4.58 1s79A12 GLN 141 HB2 0.06 -0.02 0.15 -0.04 2.15 2.30 1s79A12 GLN 141 HB3 -0.07 0.07 -0.04 -0.04 2.02 1.94 1s79A12 GLN 141 HG2 0.01 -0.06 -0.16 -0.04 2.40 2.15 1s79A12 GLN 141 HG3 -0.07 0.02 -0.04 -0.04 2.39 2.25 1s79A12 GLN 141 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 1s79A12 GLN 141 HE22 -0.01 -0.04 -0.08 -0.04 7.69 7.52 1s79A12 MET 142 H 0.02 0.14 0.19 -0.55 8.47 8.26 1s79A12 MET 142 HA 0.08 0.14 0.74 -0.75 4.52 4.72 1s79A12 MET 142 HB2 0.01 0.09 0.06 -0.04 2.15 2.27 1s79A12 MET 142 HB3 0.00 -0.03 0.12 -0.04 2.03 2.08 1s79A12 MET 142 HG2 -0.00 -0.07 0.25 -0.04 2.63 2.76 1s79A12 MET 142 HG3 -0.00 0.01 -0.01 -0.04 2.56 2.53 1s79A12 MET 142 HE3 -0.02 -0.00 0.00 -0.04 2.10 2.04 1s79A12 ARG 143 H 0.18 0.84 0.49 -0.55 8.46 9.42 1s79A12 ARG 143 HA 0.04 0.07 0.73 -0.75 4.34 4.42 1s79A12 ARG 143 HB2 0.42 -0.04 -0.21 -0.04 1.90 2.03 1s79A12 ARG 143 HB3 0.31 -0.09 -0.13 -0.04 1.80 1.86 1s79A12 ARG 143 HG2 0.19 -0.02 -0.14 -0.04 1.67 1.67 1s79A12 ARG 143 HG3 0.09 0.07 -0.11 -0.04 1.67 1.68 1s79A12 ARG 143 HD2 -0.07 0.02 -0.08 -0.04 3.22 3.05 1s79A12 ARG 143 HD3 -0.17 -0.02 -0.11 -0.04 3.22 2.87 1s79A12 ARG 144 H 0.01 0.17 0.16 -0.55 8.46 8.25 1s79A12 ARG 144 HA -0.02 0.05 0.96 -0.75 4.34 4.58 1s79A12 ARG 144 HB2 -0.08 0.07 0.02 -0.04 1.90 1.87 1s79A12 ARG 144 HB3 -0.04 0.02 -0.07 -0.04 1.80 1.66 1s79A12 ARG 144 HG2 -0.04 -0.02 0.08 -0.04 1.67 1.65 1s79A12 ARG 144 HG3 -0.07 0.01 -0.06 -0.04 1.67 1.50 1s79A12 ARG 144 HD2 -0.04 0.01 0.00 -0.04 3.22 3.15 1s79A12 ARG 144 HD3 -0.02 0.00 0.07 -0.04 3.22 3.23 1s79A12 THR 145 H -0.04 0.07 0.04 -0.55 8.28 7.80 1s79A12 THR 145 HA 0.01 0.14 0.66 -0.75 4.39 4.45 1s79A12 THR 145 HB 0.03 -0.00 -0.63 -0.04 4.32 3.67 1s79A12 THR 145 HG23 0.07 -0.02 -0.01 -0.04 1.22 1.22 1s79A12 LEU 146 H 0.01 0.11 0.06 -0.55 8.37 8.00 1s79A12 LEU 146 HA -0.04 0.04 0.31 -0.75 4.35 3.91 1s79A12 LEU 146 HB2 0.03 0.03 0.09 -0.04 1.64 1.75 1s79A12 LEU 146 HB3 0.04 -0.11 -0.06 -0.04 1.64 1.47 1s79A12 LEU 146 HG 0.02 0.04 0.06 -0.04 1.64 1.72 1s79A12 LEU 146 HD13 0.03 0.02 0.00 -0.04 0.93 0.94 1s79A12 LEU 146 HD23 0.06 -0.01 0.07 -0.04 0.89 0.96 1s79A12 HIS 147 H 0.03 0.12 0.17 -0.55 8.41 8.18 1s79A12 HIS 147 HA 0.00 0.12 0.43 -0.75 4.63 4.43 1s79A12 HIS 147 HB2 0.01 -0.08 0.18 -0.04 3.26 3.33 1s79A12 HIS 147 HB3 0.01 0.04 0.04 -0.04 3.20 3.25 1s79A12 HIS 147 HD2 -0.00 0.02 0.07 -0.04 6.97 7.01 1s79A12 HIS 147 HE1 -0.00 0.00 0.02 -0.04 7.75 7.72 1s79A12 LYS 148 H 0.10 -0.02 -0.42 -0.55 8.42 7.53 1s79A12 LYS 148 HA 0.07 0.16 0.61 -0.75 4.32 4.41 1s79A12 LYS 148 HB2 0.05 0.02 0.12 -0.04 1.87 2.02 1s79A12 LYS 148 HB3 0.06 -0.03 0.02 -0.04 1.79 1.79 1s79A12 LYS 148 HG2 0.05 -0.03 -0.04 -0.04 1.46 1.41 1s79A12 LYS 148 HG3 0.06 -0.03 -0.28 -0.04 1.46 1.17 1s79A12 LYS 148 HD2 0.04 -0.01 -0.15 -0.04 1.69 1.53 1s79A12 LYS 148 HD3 0.04 0.03 -0.02 -0.04 1.68 1.69 1s79A12 LYS 148 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1s79A12 LYS 148 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1s79A12 ALA 149 H 0.05 0.65 -0.78 -0.55 8.40 7.77 1s79A12 ALA 149 HA 0.08 0.12 0.75 -0.75 4.34 4.54 1s79A12 ALA 149 HB3 0.04 -0.08 -0.08 -0.04 1.41 1.24 1s79A12 PHE 150 H 0.20 0.11 0.10 -0.55 8.34 8.20 1s79A12 PHE 150 HA 0.02 0.11 0.75 -0.75 4.62 4.75 1s79A12 PHE 150 HB2 0.02 -0.02 0.04 -0.04 3.15 3.14 1s79A12 PHE 150 HB3 0.02 -0.02 0.20 -0.04 3.06 3.22 1s79A12 PHE 150 HD2 0.02 0.02 -0.06 -0.04 7.28 7.22 1s79A12 PHE 150 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1s79A12 PHE 150 HZ 0.02 -0.08 -0.05 -0.04 7.32 7.17 1s79A12 LYS 151 H -0.43 0.16 0.13 -0.55 8.42 7.72 1s79A12 LYS 151 HA -0.03 -0.01 0.47 -0.75 4.32 3.99 1s79A12 LYS 151 HB2 -0.26 0.12 0.21 -0.04 1.87 1.89 1s79A12 LYS 151 HB3 -0.09 0.04 0.36 -0.04 1.79 2.06 1s79A12 LYS 151 HG2 -0.11 -0.07 0.17 -0.04 1.46 1.42 1s79A12 LYS 151 HG3 -0.13 0.07 0.05 -0.04 1.46 1.41 1s79A12 LYS 151 HD2 -0.13 0.11 0.07 -0.04 1.69 1.70 1s79A12 LYS 151 HD3 -0.22 0.01 0.11 -0.04 1.68 1.54 1s79A12 LYS 151 HE2 -0.11 0.02 0.06 -0.04 2.99 2.93 1s79A12 LYS 151 HE3 -0.10 -0.04 0.06 -0.04 2.99 2.87 1s79A12 GLY 152 H -0.06 0.16 0.23 -0.55 8.43 8.22 1s79A12 GLY 152 HA2 0.04 0.12 0.22 -0.51 4.01 3.87 1s79A12 GLY 152 HA3 0.13 0.16 0.65 -0.51 4.01 4.44 1s79A12 SER 153 H 0.11 0.18 0.11 -0.55 8.46 8.32 1s79A12 SER 153 HA 0.20 0.19 1.00 -0.75 4.49 5.13 1s79A12 SER 153 HB2 0.54 -0.02 -0.06 -0.04 3.95 4.38 1s79A12 SER 153 HB3 0.35 0.01 -0.04 -0.04 3.93 4.21 1s79A12 ILE 154 H 0.15 0.51 0.35 -0.55 8.25 8.72 1s79A12 ILE 154 HA 0.31 0.12 1.01 -0.75 4.18 4.86 1s79A12 ILE 154 HB 0.01 -0.03 -0.07 -0.04 1.89 1.76 1s79A12 ILE 154 HG12 -0.11 0.08 -0.17 -0.04 1.49 1.25 1s79A12 ILE 154 HG13 0.07 0.23 -0.60 -0.04 1.21 0.88 1s79A12 ILE 154 HG23 0.04 -0.04 -0.17 -0.04 0.93 0.72 1s79A12 ILE 154 HD13 0.11 0.02 -0.41 -0.04 0.88 0.57 1s79A12 PHE 155 H 0.37 0.64 0.38 -0.55 8.34 9.17 1s79A12 PHE 155 HA 0.19 0.13 1.14 -0.75 4.62 5.33 1s79A12 PHE 155 HB2 0.04 -0.08 0.21 -0.04 3.15 3.27 1s79A12 PHE 155 HB3 0.03 0.04 0.02 -0.04 3.06 3.11 1s79A12 PHE 155 HD2 0.04 -0.03 -0.25 -0.04 7.28 7.00 1s79A12 PHE 155 HE2 -0.45 -0.01 -0.15 -0.04 7.38 6.72 1s79A12 PHE 155 HZ -0.90 0.01 -0.11 -0.04 7.32 6.28 1s79A12 VAL 156 H 0.02 0.47 0.25 -0.55 8.24 8.43 1s79A12 VAL 156 HA 0.13 0.31 1.08 -0.75 4.13 4.90 1s79A12 VAL 156 HB 0.24 -0.02 -0.09 -0.04 2.12 2.21 1s79A12 VAL 156 HG13 0.08 0.02 -0.30 -0.04 0.97 0.73 1s79A12 VAL 156 HG23 -0.06 0.01 -0.10 -0.04 0.95 0.76 1s79A12 VAL 157 H 0.15 0.50 0.30 -0.55 8.24 8.63 1s79A12 VAL 157 HA 0.12 0.28 1.05 -0.75 4.13 4.82 1s79A12 VAL 157 HB 0.10 -0.16 0.29 -0.04 2.12 2.30 1s79A12 VAL 157 HG13 0.08 0.05 -0.02 -0.04 0.97 1.05 1s79A12 VAL 157 HG23 0.09 -0.01 -0.08 -0.04 0.95 0.91 1s79A12 PHE 158 H 0.30 0.28 0.15 -0.55 8.34 8.51 1s79A12 PHE 158 HA 0.03 0.17 0.62 -0.75 4.62 4.70 1s79A12 PHE 158 HB2 0.05 0.11 0.12 -0.04 3.15 3.39 1s79A12 PHE 158 HB3 0.05 -0.14 0.09 -0.04 3.06 3.02 1s79A12 PHE 158 HD2 0.05 -0.15 -0.39 -0.04 7.28 6.75 1s79A12 PHE 158 HE2 0.11 0.04 -0.17 -0.04 7.38 7.33 1s79A12 PHE 158 HZ -0.05 0.07 -0.16 -0.04 7.32 7.14 1s79A12 ASP 159 H 0.02 0.20 0.24 -0.55 8.40 8.32 1s79A12 ASP 159 HA 0.06 0.14 0.60 -0.75 4.63 4.68 1s79A12 ASP 159 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 1s79A12 ASP 159 HB3 -0.00 -0.02 0.16 -0.04 2.70 2.80 1s79A12 SER 160 H 0.13 0.07 0.03 -0.55 8.46 8.14 1s79A12 SER 160 HA 0.08 0.21 0.90 -0.75 4.49 4.92 1s79A12 SER 160 HB2 0.10 -0.19 0.02 -0.04 3.95 3.84 1s79A12 SER 160 HB3 0.06 0.12 0.04 -0.04 3.93 4.12 1s79A12 ILE 161 H 0.09 0.21 0.14 -0.55 8.25 8.14 1s79A12 ILE 161 HA 0.12 0.25 0.26 -0.75 4.18 4.06 1s79A12 ILE 161 HB 0.08 -0.03 0.18 -0.04 1.89 2.08 1s79A12 ILE 161 HG12 0.08 0.07 -0.12 -0.04 1.49 1.48 1s79A12 ILE 161 HG13 0.07 0.04 0.01 -0.04 1.21 1.29 1s79A12 ILE 161 HG23 0.10 0.01 -0.05 -0.04 0.93 0.94 1s79A12 ILE 161 HD13 0.06 0.01 0.10 -0.04 0.88 1.02 1s79A12 GLU 162 H 0.09 0.09 -0.03 -0.55 8.60 8.21 1s79A12 GLU 162 HA 0.08 0.11 0.42 -0.75 4.29 4.14 1s79A12 GLU 162 HB2 0.08 -0.04 0.14 -0.04 2.09 2.23 1s79A12 GLU 162 HB3 0.07 0.06 -0.05 -0.04 1.99 2.04 1s79A12 GLU 162 HG2 0.05 0.05 0.03 -0.04 2.34 2.43 1s79A12 GLU 162 HG3 0.06 0.01 0.10 -0.04 2.34 2.47 1s79A12 SER 163 H 0.14 0.01 -0.53 -0.55 8.46 7.53 1s79A12 SER 163 HA 0.16 0.11 0.44 -0.75 4.49 4.44 1s79A12 SER 163 HB2 0.24 0.08 0.13 -0.04 3.95 4.35 1s79A12 SER 163 HB3 0.32 0.06 0.04 -0.04 3.93 4.30 1s79A12 ALA 164 H 0.19 0.30 -0.22 -0.55 8.40 8.12 1s79A12 ALA 164 HA -0.19 0.04 0.47 -0.75 4.34 3.90 1s79A12 ALA 164 HB3 0.03 -0.03 0.18 -0.04 1.41 1.56 1s79A12 LYS 165 H 0.09 0.32 -0.17 -0.55 8.42 8.11 1s79A12 LYS 165 HA -0.19 0.04 0.48 -0.75 4.32 3.90 1s79A12 LYS 165 HB2 0.06 -0.01 0.13 -0.04 1.87 2.00 1s79A12 LYS 165 HB3 0.04 0.08 0.19 -0.04 1.79 2.06 1s79A12 LYS 165 HG2 0.00 0.01 -0.05 -0.04 1.46 1.38 1s79A12 LYS 165 HG3 -0.07 -0.01 -0.15 -0.04 1.46 1.19 1s79A12 LYS 165 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 1s79A12 LYS 165 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1s79A12 LYS 165 HE2 -0.12 0.00 0.05 -0.04 2.99 2.88 1s79A12 LYS 165 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 1s79A12 LYS 166 H 0.06 0.40 -0.12 -0.55 8.42 8.20 1s79A12 LYS 166 HA -0.00 0.02 0.35 -0.75 4.32 3.93 1s79A12 LYS 166 HB2 0.07 0.13 0.20 -0.04 1.87 2.23 1s79A12 LYS 166 HB3 0.07 0.08 -0.02 -0.04 1.79 1.87 1s79A12 LYS 166 HG2 -0.00 0.02 0.05 -0.04 1.46 1.49 1s79A12 LYS 166 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 1s79A12 LYS 166 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 1s79A12 LYS 166 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1s79A12 LYS 166 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1s79A12 LYS 166 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 1s79A12 PHE 167 H 0.19 0.24 -0.49 -0.55 8.34 7.72 1s79A12 PHE 167 HA 0.02 0.07 0.40 -0.75 4.62 4.36 1s79A12 PHE 167 HB2 0.09 0.08 0.14 -0.04 3.15 3.42 1s79A12 PHE 167 HB3 -0.09 0.08 0.10 -0.04 3.06 3.11 1s79A12 PHE 167 HD2 0.18 0.03 -0.23 -0.04 7.28 7.22 1s79A12 PHE 167 HE2 0.22 -0.00 -0.09 -0.04 7.38 7.47 1s79A12 PHE 167 HZ 0.67 -0.02 -0.10 -0.04 7.32 7.83 1s79A12 VAL 168 H 0.01 0.31 -0.17 -0.55 8.24 7.83 1s79A12 VAL 168 HA 0.05 0.09 0.50 -0.75 4.13 4.02 1s79A12 VAL 168 HB -0.61 0.08 0.20 -0.04 2.12 1.75 1s79A12 VAL 168 HG13 -0.49 -0.04 -0.03 -0.04 0.97 0.37 1s79A12 VAL 168 HG23 -0.22 -0.02 -0.01 -0.04 0.95 0.66 1s79A12 GLU 169 H -0.09 0.51 -0.16 -0.55 8.60 8.32 1s79A12 GLU 169 HA -0.07 -0.02 0.41 -0.75 4.29 3.85 1s79A12 GLU 169 HB2 -0.07 0.19 0.09 -0.04 2.09 2.26 1s79A12 GLU 169 HB3 -0.04 -0.00 -0.01 -0.04 1.99 1.90 1s79A12 GLU 169 HG2 -0.04 -0.00 0.10 -0.04 2.34 2.35 1s79A12 GLU 169 HG3 -0.06 -0.06 0.01 -0.04 2.34 2.18 1s79A12 THR 170 H -0.04 0.14 -0.94 -0.55 8.28 6.89 1s79A12 THR 170 HA -0.05 -0.01 0.59 -0.75 4.39 4.16 1s79A12 THR 170 HB -0.13 0.24 0.13 -0.04 4.32 4.52 1s79A12 THR 170 HG23 -0.12 0.00 -0.06 -0.04 1.22 1.00 1s79A12 PRO 171 HA -0.01 -0.02 0.32 -0.51 4.44 4.22 1s79A12 PRO 171 HB2 -0.01 0.11 -0.01 -0.04 2.28 2.33 1s79A12 PRO 171 HB3 -0.01 -0.04 0.14 -0.04 2.02 2.07 1s79A12 PRO 171 HG2 -0.03 0.04 0.06 -0.04 2.03 2.05 1s79A12 PRO 171 HG3 -0.02 -0.01 0.10 -0.04 2.03 2.05 1s79A12 PRO 171 HD2 -0.05 0.07 0.24 -0.04 3.68 3.90 1s79A12 PRO 171 HD3 -0.03 0.14 0.22 -0.04 3.65 3.94 1s79A12 GLY 172 H -0.00 -0.01 0.16 -0.55 8.43 8.03 1s79A12 GLY 172 HA2 0.02 0.05 0.42 -0.51 4.01 3.99 1s79A12 GLY 172 HA3 0.01 -0.06 0.35 -0.51 4.01 3.79 1s79A12 GLN 173 H 0.05 0.10 0.23 -0.55 8.47 8.30 1s79A12 GLN 173 HA 0.07 0.13 0.94 -0.75 4.36 4.75 1s79A12 GLN 173 HB2 0.09 0.08 0.13 -0.04 2.15 2.42 1s79A12 GLN 173 HB3 0.25 -0.06 0.08 -0.04 2.02 2.25 1s79A12 GLN 173 HG2 0.00 0.09 -0.04 -0.04 2.40 2.41 1s79A12 GLN 173 HG3 -0.09 0.01 -0.02 -0.04 2.39 2.25 1s79A12 GLN 173 HE21 0.17 0.00 -0.07 -0.04 6.97 7.03 1s79A12 GLN 173 HE22 0.10 -0.04 -0.10 -0.04 7.69 7.61 1s79A12 LYS 174 H 0.10 0.17 0.12 -0.55 8.42 8.25 1s79A12 LYS 174 HA 0.05 0.66 1.11 -0.75 4.32 5.38 1s79A12 LYS 174 HB2 0.04 -0.05 0.05 -0.04 1.87 1.87 1s79A12 LYS 174 HB3 0.03 -0.02 -0.10 -0.04 1.79 1.66 1s79A12 LYS 174 HG2 -0.01 -0.04 -0.07 -0.04 1.46 1.29 1s79A12 LYS 174 HG3 -0.00 0.18 -0.12 -0.04 1.46 1.47 1s79A12 LYS 174 HD2 0.01 -0.01 -0.11 -0.04 1.69 1.54 1s79A12 LYS 174 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.52 1s79A12 LYS 174 HE2 0.01 -0.00 -0.23 -0.04 2.99 2.72 1s79A12 LYS 174 HE3 0.00 -0.03 -0.09 -0.04 2.99 2.83 1s79A12 TYR 175 H 0.10 0.17 0.37 -0.55 8.29 8.37 1s79A12 TYR 175 HA 0.20 0.07 0.85 -0.75 4.56 4.92 1s79A12 TYR 175 HB2 0.11 0.00 0.05 -0.04 3.06 3.18 1s79A12 TYR 175 HB3 -0.14 0.17 0.27 -0.04 2.98 3.24 1s79A12 TYR 175 HD2 0.14 0.04 0.06 -0.04 7.15 7.35 1s79A12 TYR 175 HE2 0.22 -0.05 -0.02 -0.04 6.85 6.96 1s79A12 LYS 176 H -0.09 0.09 0.10 -0.55 8.42 7.96 1s79A12 LYS 176 HA -0.10 0.06 0.17 -0.75 4.32 3.69 1s79A12 LYS 176 HB2 -0.29 0.00 0.05 -0.04 1.87 1.58 1s79A12 LYS 176 HB3 -0.12 -0.10 0.16 -0.04 1.79 1.69 1s79A12 LYS 176 HG2 -0.02 0.04 0.04 -0.04 1.46 1.48 1s79A12 LYS 176 HG3 -0.01 0.03 0.12 -0.04 1.46 1.56 1s79A12 LYS 176 HD2 -0.04 -0.03 0.04 -0.04 1.69 1.63 1s79A12 LYS 176 HD3 0.00 0.03 0.03 -0.04 1.68 1.69 1s79A12 LYS 176 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.92 1s79A12 LYS 176 HE3 0.00 -0.01 0.02 -0.04 2.99 2.97 1s79A12 GLU 177 H -0.14 0.06 0.05 -0.55 8.60 8.03 1s79A12 GLU 177 HA -0.08 -0.03 0.35 -0.75 4.29 3.78 1s79A12 GLU 177 HB2 -0.33 0.12 -0.51 -0.04 2.09 1.33 1s79A12 GLU 177 HB3 -0.08 -0.04 0.12 -0.04 1.99 1.96 1s79A12 GLU 177 HG2 -0.08 -0.01 0.06 -0.04 2.34 2.26 1s79A12 GLU 177 HG3 -0.12 0.01 -0.06 -0.04 2.34 2.13 1s79A12 THR 178 H -0.10 0.05 0.24 -0.55 8.28 7.92 1s79A12 THR 178 HA -0.04 -0.01 0.63 -0.75 4.39 4.22 1s79A12 THR 178 HB 0.05 -0.04 0.05 -0.04 4.32 4.34 1s79A12 THR 178 HG23 0.01 0.15 -0.63 -0.04 1.22 0.71 1s79A12 ASP 179 H -0.07 0.02 0.09 -0.55 8.40 7.89 1s79A12 ASP 179 HA -0.06 0.07 0.36 -0.75 4.63 4.24 1s79A12 ASP 179 HB2 -0.09 -0.05 0.19 -0.04 2.71 2.72 1s79A12 ASP 179 HB3 -0.07 -0.01 0.02 -0.04 2.70 2.60 1s79A12 LEU 180 H -0.06 0.08 0.46 -0.55 8.37 8.30 1s79A12 LEU 180 HA -0.42 0.35 1.00 -0.75 4.35 4.53 1s79A12 LEU 180 HB2 -0.30 0.14 0.16 -0.04 1.64 1.61 1s79A12 LEU 180 HB3 -0.13 -0.30 0.34 -0.04 1.64 1.51 1s79A12 LEU 180 HG -1.73 -0.10 -0.07 -0.04 1.64 -0.30 1s79A12 LEU 180 HD13 -0.64 -0.02 -0.37 -0.04 0.93 -0.13 1s79A12 LEU 180 HD23 -1.42 0.11 -0.20 -0.04 0.89 -0.66 1s79A12 LEU 181 H -0.32 0.73 0.41 -0.55 8.37 8.64 1s79A12 LEU 181 HA -0.09 0.25 1.04 -0.75 4.35 4.80 1s79A12 LEU 181 HB2 -0.07 -0.03 0.02 -0.04 1.64 1.52 1s79A12 LEU 181 HB3 -0.10 -0.03 -0.12 -0.04 1.64 1.35 1s79A12 LEU 181 HG -0.21 0.28 0.36 -0.04 1.64 2.03 1s79A12 LEU 181 HD13 -0.08 -0.02 -0.22 -0.04 0.93 0.57 1s79A12 LEU 181 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.66 1s79A12 ILE 182 H -0.01 0.23 0.23 -0.55 8.25 8.15 1s79A12 ILE 182 HA -0.16 0.04 0.86 -0.75 4.18 4.17 1s79A12 ILE 182 HB 0.20 0.04 0.20 -0.04 1.89 2.29 1s79A12 ILE 182 HG12 0.48 -0.01 -0.07 -0.04 1.49 1.85 1s79A12 ILE 182 HG13 -0.06 -0.05 -0.25 -0.04 1.21 0.81 1s79A12 ILE 182 HG23 -0.02 0.00 -0.10 -0.04 0.93 0.77 1s79A12 ILE 182 HD13 0.42 0.08 0.06 -0.04 0.88 1.40 1s79A12 LEU 183 H -0.14 0.38 0.41 -0.55 8.37 8.47 1s79A12 LEU 183 HA 0.04 0.15 0.98 -0.75 4.35 4.77 1s79A12 LEU 183 HB2 -0.03 0.02 0.08 -0.04 1.64 1.67 1s79A12 LEU 183 HB3 0.11 -0.02 0.01 -0.04 1.64 1.70 1s79A12 LEU 183 HG 0.01 0.08 -0.14 -0.04 1.64 1.55 1s79A12 LEU 183 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 1s79A12 LEU 183 HD23 0.06 -0.03 0.05 -0.04 0.89 0.93 1s79A12 PHE 184 H 0.18 0.11 0.21 -0.55 8.34 8.29 1s79A12 PHE 184 HA -0.09 0.23 0.77 -0.75 4.62 4.77 1s79A12 PHE 184 HB2 -0.01 0.14 0.16 -0.04 3.15 3.41 1s79A12 PHE 184 HB3 -0.00 -0.24 0.10 -0.04 3.06 2.87 1s79A12 PHE 184 HD2 -0.04 -0.01 0.09 -0.04 7.28 7.29 1s79A12 PHE 184 HE2 -0.04 0.02 0.01 -0.04 7.38 7.33 1s79A12 PHE 184 HZ -0.00 -0.05 0.02 -0.04 7.32 7.24 1s79A12 LYS 185 H -0.96 0.35 0.28 -0.55 8.42 7.53 1s79A12 LYS 185 HA -0.65 0.08 0.44 -0.75 4.32 3.44 1s79A12 LYS 185 HB2 -0.37 0.00 0.22 -0.04 1.87 1.68 1s79A12 LYS 185 HB3 0.00 -0.01 0.05 -0.04 1.79 1.78 1s79A12 LYS 185 HG2 -0.55 0.06 0.30 -0.04 1.46 1.24 1s79A12 LYS 185 HG3 -0.19 0.09 0.02 -0.04 1.46 1.33 1s79A12 LYS 185 HD2 -0.44 -0.07 -0.16 -0.04 1.69 0.98 1s79A12 LYS 185 HD3 -0.20 -0.08 -0.42 -0.04 1.68 0.93 1s79A12 LYS 185 HE2 0.11 0.01 -0.08 -0.04 2.99 2.99 1s79A12 LYS 185 HE3 -0.79 -0.03 -0.08 -0.04 2.99 2.05 1s79A12 ASP 186 H -0.24 0.14 -0.01 -0.55 8.40 7.75 1s79A12 ASP 186 HA 0.18 0.10 0.36 -0.75 4.63 4.52 1s79A12 ASP 186 HB2 0.17 -0.00 0.14 -0.04 2.71 2.98 1s79A12 ASP 186 HB3 0.21 0.04 -0.01 -0.04 2.70 2.91 1s79A12 ASP 187 H 0.14 0.03 -0.34 -0.55 8.40 7.68 1s79A12 ASP 187 HA 0.08 0.12 0.48 -0.75 4.63 4.56 1s79A12 ASP 187 HB2 0.15 -0.08 0.14 -0.04 2.71 2.87 1s79A12 ASP 187 HB3 0.08 0.07 0.05 -0.04 2.70 2.86 1s79A12 TYR 188 H 0.06 0.55 -0.05 -0.55 8.29 8.30 1s79A12 TYR 188 HA -0.06 0.02 0.38 -0.75 4.56 4.15 1s79A12 TYR 188 HB2 -0.15 0.05 0.06 -0.04 3.06 2.98 1s79A12 TYR 188 HB3 -0.54 0.00 0.19 -0.04 2.98 2.59 1s79A12 TYR 188 HD2 -0.18 0.05 -0.39 -0.04 7.15 6.59 1s79A12 TYR 188 HE2 -0.13 0.01 -0.11 -0.04 6.85 6.58 1s79A12 PHE 189 H -0.05 0.67 -0.13 -0.55 8.34 8.28 1s79A12 PHE 189 HA 0.21 0.00 0.37 -0.75 4.62 4.45 1s79A12 PHE 189 HB2 0.08 0.12 0.11 -0.04 3.15 3.41 1s79A12 PHE 189 HB3 0.07 -0.03 -0.00 -0.04 3.06 3.05 1s79A12 PHE 189 HD2 0.12 -0.02 -0.14 -0.04 7.28 7.19 1s79A12 PHE 189 HE2 -0.05 -0.02 -0.07 -0.04 7.38 7.21 1s79A12 PHE 189 HZ -0.07 -0.02 -0.07 -0.04 7.32 7.13 1s79A12 ALA 190 H 0.16 0.23 -0.53 -0.55 8.40 7.71 1s79A12 ALA 190 HA 0.09 -0.00 0.44 -0.75 4.34 4.11 1s79A12 ALA 190 HB3 0.07 -0.01 0.19 -0.04 1.41 1.62 1s79A12 LYS 191 H 0.01 0.73 0.06 -0.55 8.42 8.67 1s79A12 LYS 191 HA -0.01 0.12 0.53 -0.75 4.32 4.20 1s79A12 LYS 191 HB2 -0.10 0.00 0.19 -0.04 1.87 1.92 1s79A12 LYS 191 HB3 -0.07 -0.04 0.01 -0.04 1.79 1.65 1s79A12 LYS 191 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 1s79A12 LYS 191 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.35 1s79A12 LYS 191 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 1s79A12 LYS 191 HD3 -0.02 0.03 0.03 -0.04 1.68 1.68 1s79A12 LYS 191 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 1s79A12 LYS 191 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1s79A12 LYS 192 H -0.16 0.60 0.07 -0.55 8.42 8.37 1s79A12 LYS 192 HA -0.13 -0.05 0.33 -0.75 4.32 3.71 1s79A12 LYS 192 HB2 -0.70 -0.05 0.12 -0.04 1.87 1.20 1s79A12 LYS 192 HB3 0.01 -0.01 0.07 -0.04 1.79 1.82 1s79A12 LYS 192 HG2 0.13 -0.04 -0.12 -0.04 1.46 1.39 1s79A12 LYS 192 HG3 -0.04 0.01 0.00 -0.04 1.46 1.39 1s79A12 LYS 192 HD2 -0.85 -0.00 -0.03 -0.04 1.69 0.77 1s79A12 LYS 192 HD3 0.17 -0.05 -0.06 -0.04 1.68 1.70 1s79A12 LYS 192 HE2 -0.12 0.03 -0.01 -0.04 2.99 2.85 1s79A12 LYS 192 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1s79A12 ASN 193 H 0.06 0.33 -0.44 -0.55 8.53 7.94 1s79A12 ASN 193 HA 0.05 -0.12 0.35 -0.75 4.76 4.29 1s79A12 ASN 193 HB2 0.07 0.26 0.22 -0.04 2.88 3.39 1s79A12 ASN 193 HB3 0.04 -0.12 -0.01 -0.04 2.79 2.67 1s79A12 ASN 193 HD21 0.02 -0.13 -0.00 -0.04 7.03 6.87 1s79A12 ASN 193 HD22 0.04 -0.04 0.00 -0.04 7.74 7.70 1s79A12 GLU 194 H 0.01 0.44 -0.27 -0.55 8.60 8.23 1s79A12 GLU 194 HA 0.00 -0.01 0.37 -0.75 4.29 3.90 1s79A12 GLU 194 HB2 0.01 -0.13 0.18 -0.04 2.09 2.11 1s79A12 GLU 194 HB3 0.01 0.22 -0.17 -0.04 1.99 2.00 1s79A12 GLU 194 HG2 0.02 -0.01 -0.19 -0.04 2.34 2.12 1s79A12 GLU 194 HG3 0.01 0.22 -0.20 -0.04 2.34 2.33 1s79A12 GLU 195 H 0.00 0.08 0.14 -0.55 8.60 8.28 1s79A12 GLU 195 HA -0.00 0.21 0.91 -0.75 4.29 4.65 1s79A12 GLU 195 HB2 -0.00 -0.15 0.21 -0.04 2.09 2.10 1s79A12 GLU 195 HB3 -0.01 0.04 0.00 -0.04 1.99 1.98 1s79A12 GLU 195 HG2 -0.00 0.01 0.08 -0.04 2.34 2.38 1s79A12 GLU 195 HG3 0.00 0.10 -0.08 -0.04 2.34 2.31 1s79A12 ARG 196 H 0.00 0.04 0.15 -0.55 8.46 8.10 1s79A12 ARG 196 HA 0.01 0.09 0.34 -0.75 4.34 4.02 1s79A12 ARG 196 HB2 0.00 -0.03 0.09 -0.04 1.90 1.92 1s79A12 ARG 196 HB3 0.00 -0.05 0.17 -0.04 1.80 1.88 1s79A12 ARG 196 HG2 0.00 0.03 0.10 -0.04 1.67 1.76 1s79A12 ARG 196 HG3 0.00 0.01 0.10 -0.04 1.67 1.75 1s79A12 ARG 196 HD2 0.00 0.01 0.04 -0.04 3.22 3.23 1s79A12 ARG 196 HD3 0.00 -0.02 0.05 -0.04 3.22 3.21 1s79A12 LYS 197 H 0.00 0.10 0.10 -0.55 8.42 8.07 1s79A12 LYS 197 HA 0.00 0.26 0.68 -0.75 4.32 4.51 1s79A12 LYS 197 HB2 0.00 -0.04 0.09 -0.04 1.87 1.89 1s79A12 LYS 197 HB3 0.00 0.03 0.15 -0.04 1.79 1.93 1s79A12 LYS 197 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1s79A12 LYS 197 HG3 0.01 0.08 -0.25 -0.04 1.46 1.26 1s79A12 LYS 197 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 1s79A12 LYS 197 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1s79A12 LYS 197 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1s79A12 LYS 197 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1s79A12 GLN 198 H 0.00 0.03 -0.51 -0.55 8.47 7.44 1s79A12 GLN 198 HA 0.00 0.03 0.39 -0.75 4.36 4.03 1s79A12 GLN 198 HB2 0.00 0.01 0.07 -0.04 2.15 2.19 1s79A12 GLN 198 HB3 0.00 -0.03 -0.02 -0.04 2.02 1.94 1s79A12 GLN 198 HG2 0.00 -0.04 -0.01 -0.04 2.40 2.31 1s79A12 GLN 198 HG3 0.00 -0.00 0.02 -0.04 2.39 2.36 1s79A12 GLN 198 HE21 0.00 0.00 -0.02 -0.04 6.97 6.92 1s79A12 GLN 198 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.64 1s79A12 ASN 199 H 0.00 0.22 0.12 -0.55 8.53 8.33 1s79A12 ASN 199 HA 0.00 0.12 0.75 -0.75 4.76 4.87 1s79A12 ASN 199 HB2 0.00 0.16 0.11 -0.04 2.88 3.11 1s79A12 ASN 199 HB3 0.00 -0.09 0.13 -0.04 2.79 2.78 1s79A12 ASN 199 HD21 0.00 0.01 -0.09 -0.04 7.03 6.92 1s79A12 ASN 199 HD22 0.00 -0.06 -0.31 -0.04 7.74 7.33 1s79A12 LYS 200 H 0.00 0.02 -0.12 -0.55 8.42 7.77 1s79A12 LYS 200 HA 0.00 -0.03 0.31 -0.75 4.32 3.85 1s79A12 LYS 200 HB2 0.00 -0.02 -0.60 -0.04 1.87 1.20 1s79A12 LYS 200 HB3 0.00 0.04 0.07 -0.04 1.79 1.85 1s79A12 LYS 200 HG2 0.00 0.01 0.01 -0.04 1.46 1.45 1s79A12 LYS 200 HG3 0.00 -0.15 0.14 -0.04 1.46 1.41 1s79A12 LYS 200 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1s79A12 LYS 200 HD3 0.00 0.03 -0.07 -0.04 1.68 1.60 1s79A12 LYS 200 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1s79A12 LYS 200 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1s79A12 VAL 201 H 0.00 0.05 0.11 -0.55 8.24 7.85 1s79A12 VAL 201 HA 0.00 0.02 0.33 -0.75 4.13 3.73 1s79A12 VAL 201 HB 0.00 -0.13 0.18 -0.04 2.12 2.13 1s79A12 VAL 201 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 1s79A12 VAL 201 HG23 0.00 0.00 0.09 -0.04 0.95 1.00 1s79A12 GLU 202 H 0.00 -0.05 -0.12 -0.55 8.60 7.89 1s79A12 GLU 202 HA 0.00 0.12 0.38 -0.75 4.29 4.04 1s79A12 GLU 202 HB2 0.00 0.02 0.06 -0.04 2.09 2.13 1s79A12 GLU 202 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 1s79A12 GLU 202 HG2 0.00 0.03 -0.08 -0.04 2.34 2.24 1s79A12 GLU 202 HG3 0.00 -0.07 0.04 -0.04 2.34 2.26