============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 8 0.900 38.288 49.450 66.739 -99.200 -91.000 PHE 20 1.000 17.833 53.091 79.331 -99.200 -91.000 HIS 30 0.900 12.942 44.412 92.479 -99.200 -91.000 TYR 35 0.840 0.652 42.265 87.975 -99.200 -91.000 PHE 44 1.000 5.290 44.636 96.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d0tD1 GLY 105 HA2 -0.03 0.05 0.22 -0.51 4.01 3.74 3d0tD1 GLY 105 HA3 -0.02 0.06 0.19 -0.51 4.01 3.74 3d0tD1 SER 106 H -0.02 0.23 0.14 -0.55 8.46 8.26 3d0tD1 SER 106 HA -0.02 0.12 0.48 -0.75 4.49 4.31 3d0tD1 SER 106 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 3d0tD1 SER 106 HB3 -0.01 0.05 0.14 -0.04 3.93 4.07 3d0tD1 GLU 107 H -0.03 0.20 -0.00 -0.55 8.60 8.22 3d0tD1 GLU 107 HA -0.03 0.13 0.59 -0.75 4.29 4.22 3d0tD1 GLU 107 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 3d0tD1 GLU 107 HB3 -0.03 0.05 0.04 -0.04 1.99 2.00 3d0tD1 GLU 107 HG2 -0.03 -0.02 0.13 -0.04 2.34 2.38 3d0tD1 GLU 107 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 3d0tD1 GLU 108 H -0.08 0.12 -0.51 -0.55 8.60 7.59 3d0tD1 GLU 108 HA -0.18 0.10 0.54 -0.75 4.29 4.00 3d0tD1 GLU 108 HB2 -0.09 0.02 0.04 -0.04 2.09 2.02 3d0tD1 GLU 108 HB3 -0.13 0.15 0.05 -0.04 1.99 2.02 3d0tD1 GLU 108 HG2 -0.09 0.03 -0.00 -0.04 2.34 2.24 3d0tD1 GLU 108 HG3 -0.44 -0.03 -0.02 -0.04 2.34 1.81 3d0tD1 SER 109 H -0.10 0.53 -0.07 -0.55 8.46 8.27 3d0tD1 SER 109 HA -0.09 0.03 0.48 -0.75 4.49 4.16 3d0tD1 SER 109 HB2 -0.03 0.09 0.19 -0.04 3.95 4.16 3d0tD1 SER 109 HB3 0.00 -0.05 0.07 -0.04 3.93 3.91 3d0tD1 LEU 110 H -0.06 0.27 -0.39 -0.55 8.37 7.64 3d0tD1 LEU 110 HA -0.01 0.04 0.38 -0.75 4.35 4.00 3d0tD1 LEU 110 HB2 -0.03 0.09 0.24 -0.04 1.64 1.89 3d0tD1 LEU 110 HB3 -0.03 0.08 0.08 -0.04 1.64 1.73 3d0tD1 LEU 110 HG -0.01 0.01 0.04 -0.04 1.64 1.64 3d0tD1 LEU 110 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 3d0tD1 LEU 110 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 3d0tD1 LYS 111 H -0.07 0.38 -0.20 -0.55 8.42 7.98 3d0tD1 LYS 111 HA 0.00 0.01 0.39 -0.75 4.32 3.96 3d0tD1 LYS 111 HB2 -0.13 0.12 0.18 -0.04 1.87 2.00 3d0tD1 LYS 111 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 3d0tD1 LYS 111 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 3d0tD1 LYS 111 HG3 -0.04 0.10 0.12 -0.04 1.46 1.60 3d0tD1 LYS 111 HD2 -0.04 -0.00 0.04 -0.04 1.69 1.64 3d0tD1 LYS 111 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 3d0tD1 LYS 111 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 3d0tD1 LYS 111 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3d0tD1 HIS 112 H -0.09 0.43 -0.32 -0.55 8.41 7.88 3d0tD1 HIS 112 HA 0.00 0.03 0.42 -0.75 4.63 4.32 3d0tD1 HIS 112 HB2 0.00 0.08 0.19 -0.04 3.26 3.50 3d0tD1 HIS 112 HB3 0.00 -0.04 0.02 -0.04 3.20 3.14 3d0tD1 HIS 112 HD2 0.00 -0.03 -0.02 -0.04 6.97 6.87 3d0tD1 HIS 112 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 3d0tD1 ALA 113 H 0.08 0.68 -0.00 -0.55 8.40 8.61 3d0tD1 ALA 113 HA 0.04 -0.00 0.44 -0.75 4.34 4.07 3d0tD1 ALA 113 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 3d0tD1 THR 114 H 0.03 0.77 -0.11 -0.55 8.28 8.43 3d0tD1 THR 114 HA 0.02 0.02 0.51 -0.75 4.39 4.18 3d0tD1 THR 114 HB 0.02 0.07 0.14 -0.04 4.32 4.51 3d0tD1 THR 114 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 3d0tD1 ARG 115 H 0.05 0.62 -0.07 -0.55 8.46 8.50 3d0tD1 ARG 115 HA 0.02 0.02 0.57 -0.75 4.34 4.20 3d0tD1 ARG 115 HB2 0.02 -0.06 0.13 -0.04 1.90 1.96 3d0tD1 ARG 115 HB3 0.04 0.05 0.14 -0.04 1.80 1.99 3d0tD1 ARG 115 HG2 0.06 0.21 0.13 -0.04 1.67 2.03 3d0tD1 ARG 115 HG3 0.02 -0.05 -0.21 -0.04 1.67 1.39 3d0tD1 ARG 115 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 3d0tD1 ARG 115 HD3 0.06 0.00 -0.00 -0.04 3.22 3.24 3d0tD1 ILE 116 H 0.03 0.35 -0.36 -0.55 8.25 7.72 3d0tD1 ILE 116 HA 0.01 0.07 0.61 -0.75 4.18 4.12 3d0tD1 ILE 116 HB 0.02 0.12 0.14 -0.04 1.89 2.13 3d0tD1 ILE 116 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.43 3d0tD1 ILE 116 HG13 0.02 0.22 0.07 -0.04 1.21 1.47 3d0tD1 ILE 116 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.81 3d0tD1 ILE 116 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.79 3d0tD1 ILE 117 H 0.02 0.39 -0.15 -0.55 8.25 7.96 3d0tD1 ILE 117 HA 0.01 0.06 0.53 -0.75 4.18 4.03 3d0tD1 ILE 117 HB 0.01 0.12 0.18 -0.04 1.89 2.16 3d0tD1 ILE 117 HG12 0.01 0.38 0.22 -0.04 1.49 2.06 3d0tD1 ILE 117 HG13 0.01 -0.04 0.07 -0.04 1.21 1.21 3d0tD1 ILE 117 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.85 3d0tD1 ILE 117 HD13 0.01 -0.03 0.02 -0.04 0.88 0.84 3d0tD1 ASP 118 H 0.02 0.55 0.02 -0.55 8.40 8.44 3d0tD1 ASP 118 HA 0.02 0.02 0.38 -0.75 4.63 4.30 3d0tD1 ASP 118 HB2 0.02 0.06 0.18 -0.04 2.71 2.92 3d0tD1 ASP 118 HB3 0.02 -0.02 0.00 -0.04 2.70 2.66 3d0tD1 GLU 119 H 0.02 0.38 -0.46 -0.55 8.60 7.99 3d0tD1 GLU 119 HA 0.02 0.02 0.49 -0.75 4.29 4.07 3d0tD1 GLU 119 HB2 0.01 0.12 0.13 -0.04 2.09 2.31 3d0tD1 GLU 119 HB3 0.01 -0.05 0.01 -0.04 1.99 1.93 3d0tD1 GLU 119 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 3d0tD1 GLU 119 HG3 0.01 0.32 0.15 -0.04 2.34 2.78 3d0tD1 VAL 120 H 0.02 0.40 -0.18 -0.55 8.24 7.94 3d0tD1 VAL 120 HA 0.03 0.03 0.49 -0.75 4.13 3.93 3d0tD1 VAL 120 HB 0.01 0.13 0.23 -0.04 2.12 2.45 3d0tD1 VAL 120 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.86 3d0tD1 VAL 120 HG23 0.01 0.08 0.13 -0.04 0.95 1.13 3d0tD1 VAL 121 H 0.04 0.58 -0.06 -0.55 8.24 8.25 3d0tD1 VAL 121 HA 0.11 0.02 0.42 -0.75 4.13 3.93 3d0tD1 VAL 121 HB 0.04 0.10 0.13 -0.04 2.12 2.35 3d0tD1 VAL 121 HG13 0.08 -0.01 -0.10 -0.04 0.97 0.90 3d0tD1 VAL 121 HG23 0.03 0.03 0.01 -0.04 0.95 0.98 3d0tD1 SER 122 H 0.05 0.58 -0.16 -0.55 8.46 8.38 3d0tD1 SER 122 HA 0.03 0.01 0.44 -0.75 4.49 4.21 3d0tD1 SER 122 HB2 0.02 0.28 0.20 -0.04 3.95 4.41 3d0tD1 SER 122 HB3 0.02 0.04 0.12 -0.04 3.93 4.08 3d0tD1 LYS 123 H 0.05 0.55 -0.24 -0.55 8.42 8.23 3d0tD1 LYS 123 HA 0.02 0.01 0.55 -0.75 4.32 4.14 3d0tD1 LYS 123 HB2 0.03 -0.03 0.13 -0.04 1.87 1.96 3d0tD1 LYS 123 HB3 0.05 0.21 0.23 -0.04 1.79 2.24 3d0tD1 LYS 123 HG2 0.05 0.00 -0.00 -0.04 1.46 1.46 3d0tD1 LYS 123 HG3 0.07 -0.03 -0.31 -0.04 1.46 1.15 3d0tD1 LYS 123 HD2 0.02 -0.03 0.08 -0.04 1.69 1.72 3d0tD1 LYS 123 HD3 0.02 0.00 0.02 -0.04 1.68 1.69 3d0tD1 LYS 123 HE2 0.03 -0.05 0.01 -0.04 2.99 2.95 3d0tD1 LYS 123 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 3d0tD1 PHE 124 H 0.18 0.40 -0.26 -0.55 8.34 8.10 3d0tD1 PHE 124 HA -0.00 0.03 0.53 -0.75 4.62 4.42 3d0tD1 PHE 124 HB2 -0.00 0.02 0.13 -0.04 3.15 3.25 3d0tD1 PHE 124 HB3 -0.00 0.18 0.22 -0.04 3.06 3.42 3d0tD1 PHE 124 HD2 -0.00 0.02 0.01 -0.04 7.28 7.27 3d0tD1 PHE 124 HE2 -0.00 0.03 -0.03 -0.04 7.38 7.33 3d0tD1 PHE 124 HZ -0.01 0.00 -0.04 -0.04 7.32 7.24 3d0tD1 LEU 125 H 0.02 0.58 0.00 -0.55 8.37 8.43 3d0tD1 LEU 125 HA -0.32 0.03 0.45 -0.75 4.35 3.75 3d0tD1 LEU 125 HB2 -0.03 0.09 0.15 -0.04 1.64 1.81 3d0tD1 LEU 125 HB3 -0.06 -0.03 0.06 -0.04 1.64 1.56 3d0tD1 LEU 125 HG 0.08 0.21 0.11 -0.04 1.64 1.99 3d0tD1 LEU 125 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.86 3d0tD1 LEU 125 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.87 3d0tD1 ASP 126 H -0.05 0.47 -0.29 -0.55 8.40 7.98 3d0tD1 ASP 126 HA -0.06 0.02 0.49 -0.75 4.63 4.33 3d0tD1 ASP 126 HB2 -0.02 0.10 0.18 -0.04 2.71 2.93 3d0tD1 ASP 126 HB3 -0.02 -0.06 0.05 -0.04 2.70 2.62 3d0tD1 ASP 127 H -0.08 0.54 -0.18 -0.55 8.40 8.13 3d0tD1 ASP 127 HA -0.04 -0.02 0.41 -0.75 4.63 4.23 3d0tD1 ASP 127 HB2 -0.06 0.13 0.23 -0.04 2.71 2.97 3d0tD1 ASP 127 HB3 -0.01 -0.08 0.06 -0.04 2.70 2.63 3d0tD1 LEU 128 H -0.37 0.65 -0.16 -0.55 8.37 7.94 3d0tD1 LEU 128 HA -0.20 -0.01 0.47 -0.75 4.35 3.85 3d0tD1 LEU 128 HB2 -0.77 0.07 0.10 -0.04 1.64 1.01 3d0tD1 LEU 128 HB3 -0.32 0.13 0.18 -0.04 1.64 1.59 3d0tD1 LEU 128 HG -0.16 -0.08 0.06 -0.04 1.64 1.42 3d0tD1 LEU 128 HD13 -0.17 0.00 -0.10 -0.04 0.93 0.62 3d0tD1 LEU 128 HD23 -0.10 -0.00 -0.18 -0.04 0.89 0.56 3d0tD1 GLY 129 H -0.13 0.69 -0.09 -0.55 8.43 8.35 3d0tD1 GLY 129 HA2 -0.06 -0.03 0.40 -0.51 4.01 3.81 3d0tD1 GLY 129 HA3 -0.06 0.08 0.36 -0.51 4.01 3.88 3d0tD1 ASN 130 H -0.06 0.52 -0.31 -0.55 8.53 8.14 3d0tD1 ASN 130 HA -0.01 0.00 0.49 -0.75 4.76 4.49 3d0tD1 ASN 130 HB2 -0.02 0.15 0.15 -0.04 2.88 3.12 3d0tD1 ASN 130 HB3 0.01 -0.07 0.05 -0.04 2.79 2.73 3d0tD1 ASN 130 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.94 3d0tD1 ASN 130 HD22 -0.01 -0.05 0.02 -0.04 7.74 7.65 3d0tD1 ALA 131 H -0.04 0.49 -0.13 -0.55 8.40 8.17 3d0tD1 ALA 131 HA -0.00 0.01 0.53 -0.75 4.34 4.13 3d0tD1 ALA 131 HB3 -0.04 0.03 0.14 -0.04 1.41 1.49 3d0tD1 LYS 132 H -0.04 0.65 -0.04 -0.55 8.42 8.44 3d0tD1 LYS 132 HA -0.02 -0.01 0.42 -0.75 4.32 3.96 3d0tD1 LYS 132 HB2 -0.04 0.05 0.09 -0.04 1.87 1.93 3d0tD1 LYS 132 HB3 -0.03 0.13 0.18 -0.04 1.79 2.02 3d0tD1 LYS 132 HG2 -0.02 -0.05 -0.13 -0.04 1.46 1.21 3d0tD1 LYS 132 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 3d0tD1 LYS 132 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 3d0tD1 LYS 132 HD3 -0.03 0.02 0.00 -0.04 1.68 1.63 3d0tD1 LYS 132 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.86 3d0tD1 LYS 132 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.93 3d0tD1 SER 133 H -0.00 0.66 -0.07 -0.55 8.46 8.50 3d0tD1 SER 133 HA 0.01 0.01 0.42 -0.75 4.49 4.18 3d0tD1 SER 133 HB2 -0.01 -0.04 0.09 -0.04 3.95 3.94 3d0tD1 SER 133 HB3 -0.01 0.17 0.17 -0.04 3.93 4.22 3d0tD1 HIS 134 H 0.09 0.49 -0.29 -0.55 8.41 8.16 3d0tD1 HIS 134 HA -0.04 0.02 0.55 -0.75 4.63 4.40 3d0tD1 HIS 134 HB2 -0.04 0.15 0.18 -0.04 3.26 3.52 3d0tD1 HIS 134 HB3 -0.05 0.07 0.15 -0.04 3.20 3.33 3d0tD1 HIS 134 HD2 -0.04 0.03 0.01 -0.04 6.97 6.92 3d0tD1 HIS 134 HE1 -0.09 -0.04 -0.00 -0.04 7.75 7.57 3d0tD1 LEU 135 H 0.03 0.67 -0.05 -0.55 8.37 8.47 3d0tD1 LEU 135 HA -0.04 0.00 0.51 -0.75 4.35 4.07 3d0tD1 LEU 135 HB2 -0.02 0.12 0.15 -0.04 1.64 1.86 3d0tD1 LEU 135 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.55 3d0tD1 LEU 135 HG -0.06 0.13 0.05 -0.04 1.64 1.73 3d0tD1 LEU 135 HD13 -0.04 -0.03 -0.15 -0.04 0.93 0.68 3d0tD1 LEU 135 HD23 -0.08 -0.02 0.00 -0.04 0.89 0.75 3d0tD1 MET 136 H 0.03 0.70 -0.08 -0.55 8.47 8.57 3d0tD1 MET 136 HA 0.09 -0.01 0.42 -0.75 4.52 4.26 3d0tD1 MET 136 HB2 0.02 0.18 0.21 -0.04 2.15 2.52 3d0tD1 MET 136 HB3 0.05 0.00 -0.03 -0.04 2.03 2.00 3d0tD1 MET 136 HG2 -0.01 0.00 0.04 -0.04 2.63 2.62 3d0tD1 MET 136 HG3 0.01 -0.01 0.00 -0.04 2.56 2.52 3d0tD1 MET 136 HE3 -0.08 0.00 -0.01 -0.04 2.10 1.98 3d0tD1 SER 137 H 0.05 0.45 -0.36 -0.55 8.46 8.06 3d0tD1 SER 137 HA 0.04 0.03 0.38 -0.75 4.49 4.19 3d0tD1 SER 137 HB2 -0.01 0.08 0.13 -0.04 3.95 4.11 3d0tD1 SER 137 HB3 0.02 0.15 0.20 -0.04 3.93 4.26 3d0tD1 LEU 138 H 0.04 0.48 -0.14 -0.55 8.37 8.20 3d0tD1 LEU 138 HA 0.02 -0.02 0.46 -0.75 4.35 4.05 3d0tD1 LEU 138 HB2 -0.13 0.12 0.18 -0.04 1.64 1.76 3d0tD1 LEU 138 HB3 -0.64 -0.06 0.03 -0.04 1.64 0.93 3d0tD1 LEU 138 HG -0.04 0.21 0.12 -0.04 1.64 1.89 3d0tD1 LEU 138 HD13 -0.44 -0.02 -0.01 -0.04 0.93 0.42 3d0tD1 LEU 138 HD23 -0.88 -0.03 0.01 -0.04 0.89 -0.06 3d0tD1 TYR 139 H 0.18 0.62 -0.19 -0.55 8.29 8.36 3d0tD1 TYR 139 HA 0.10 0.01 0.46 -0.75 4.56 4.38 3d0tD1 TYR 139 HB2 0.03 0.01 0.07 -0.04 3.06 3.12 3d0tD1 TYR 139 HB3 0.03 0.12 0.16 -0.04 2.98 3.25 3d0tD1 TYR 139 HD2 0.03 0.04 -0.02 -0.04 7.15 7.16 3d0tD1 TYR 139 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 3d0tD1 SER 140 H 0.12 0.64 -0.10 -0.55 8.46 8.58 3d0tD1 SER 140 HA -0.18 0.02 0.50 -0.75 4.49 4.07 3d0tD1 SER 140 HB2 0.01 0.00 0.13 -0.04 3.95 4.05 3d0tD1 SER 140 HB3 0.08 -0.04 0.11 -0.04 3.93 4.03 3d0tD1 ALA 141 H 0.05 0.19 -0.97 -0.55 8.40 7.13 3d0tD1 ALA 141 HA 0.03 0.06 0.59 -0.75 4.34 4.26 3d0tD1 ALA 141 HB3 0.21 0.04 0.12 -0.04 1.41 1.75 3d0tD1 CYS 142 H -0.08 0.29 -0.22 -0.55 8.50 7.94 3d0tD1 CYS 142 HA -0.07 0.07 0.67 -0.75 4.58 4.50 3d0tD1 CYS 142 HB2 -0.21 0.09 0.26 -0.04 2.97 3.07 3d0tD1 CYS 142 HB3 -0.07 -0.08 0.05 -0.04 2.97 2.82 3d0tD1 SER 143 H -0.48 0.67 0.20 -0.55 8.46 8.30 3d0tD1 SER 143 HA -0.19 0.02 0.19 -0.75 4.49 3.76 3d0tD1 SER 143 HB2 -0.72 -0.03 0.05 -0.04 3.95 3.21 3d0tD1 SER 143 HB3 -0.42 -0.01 0.09 -0.04 3.93 3.56 3d0tD1 VAL 151 HA 0.02 -0.02 0.15 -0.75 4.13 3.52 3d0tD1 VAL 151 HB 0.01 0.07 2.82 -0.04 2.12 4.98 3d0tD1 VAL 151 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.80 3d0tD1 VAL 151 HG23 0.04 0.05 -0.06 -0.04 0.95 0.94 3d0tD1 ASP 152 H 0.05 0.23 0.02 -0.55 8.40 8.16 3d0tD1 ASP 152 HA 0.04 0.09 0.67 -0.75 4.63 4.67 3d0tD1 ASP 152 HB2 0.04 0.09 0.04 -0.04 2.71 2.83 3d0tD1 ASP 152 HB3 0.13 0.07 0.16 -0.04 2.70 3.03 3d0tD1 GLN 153 H 0.03 0.30 0.24 -0.55 8.47 8.49 3d0tD1 GLN 153 HA 0.02 0.14 0.41 -0.75 4.36 4.19 3d0tD1 GLN 153 HB2 0.02 -0.06 0.10 -0.04 2.15 2.17 3d0tD1 GLN 153 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 3d0tD1 GLN 153 HG2 0.01 0.07 0.17 -0.04 2.40 2.62 3d0tD1 GLN 153 HG3 0.01 -0.00 0.06 -0.04 2.39 2.41 3d0tD1 GLN 153 HE21 0.00 0.05 -0.04 -0.04 6.97 6.94 3d0tD1 GLN 153 HE22 0.00 -0.05 0.00 -0.04 7.69 7.60 3d0tD1 LYS 154 H 0.05 0.12 -0.01 -0.55 8.42 8.03 3d0tD1 LYS 154 HA 0.04 0.09 0.38 -0.75 4.32 4.07 3d0tD1 LYS 154 HB2 0.05 0.03 0.11 -0.04 1.87 2.02 3d0tD1 LYS 154 HB3 0.08 -0.03 0.07 -0.04 1.79 1.87 3d0tD1 LYS 154 HG2 0.11 0.02 -0.26 -0.04 1.46 1.28 3d0tD1 LYS 154 HG3 0.05 0.01 0.03 -0.04 1.46 1.51 3d0tD1 LYS 154 HD2 0.04 0.01 0.00 -0.04 1.69 1.70 3d0tD1 LYS 154 HD3 0.06 -0.01 -0.02 -0.04 1.68 1.68 3d0tD1 LYS 154 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 3d0tD1 LYS 154 HE3 0.08 0.00 -0.05 -0.04 2.99 2.98 3d0tD1 PHE 155 H 0.20 0.09 -0.38 -0.55 8.34 7.70 3d0tD1 PHE 155 HA 0.02 0.09 0.54 -0.75 4.62 4.51 3d0tD1 PHE 155 HB2 0.04 -0.04 0.05 -0.04 3.15 3.15 3d0tD1 PHE 155 HB3 0.02 0.11 0.10 -0.04 3.06 3.25 3d0tD1 PHE 155 HD2 0.02 0.05 0.01 -0.04 7.28 7.32 3d0tD1 PHE 155 HE2 0.02 0.04 -0.06 -0.04 7.38 7.34 3d0tD1 PHE 155 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.23 3d0tD1 GLN 156 H 0.09 0.52 0.03 -0.55 8.47 8.56 3d0tD1 GLN 156 HA -0.14 0.06 0.40 -0.75 4.36 3.93 3d0tD1 GLN 156 HB2 0.02 0.05 0.19 -0.04 2.15 2.37 3d0tD1 GLN 156 HB3 0.01 -0.03 0.19 -0.04 2.02 2.15 3d0tD1 GLN 156 HG2 -0.03 -0.08 -0.13 -0.04 2.40 2.12 3d0tD1 GLN 156 HG3 -0.05 0.07 0.14 -0.04 2.39 2.51 3d0tD1 GLN 156 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.89 3d0tD1 GLN 156 HE22 -0.02 0.50 0.17 -0.04 7.69 8.30 3d0tD1 SER 157 H -0.03 0.62 -0.26 -0.55 8.46 8.24 3d0tD1 SER 157 HA -0.05 0.05 0.49 -0.75 4.49 4.23 3d0tD1 SER 157 HB2 -0.01 0.08 0.09 -0.04 3.95 4.07 3d0tD1 SER 157 HB3 -0.02 -0.05 -0.02 -0.04 3.93 3.80 3d0tD1 ILE 158 H -0.08 0.34 -0.15 -0.55 8.25 7.81 3d0tD1 ILE 158 HA -0.06 -0.01 0.37 -0.75 4.18 3.73 3d0tD1 ILE 158 HB -0.21 0.15 0.20 -0.04 1.89 1.99 3d0tD1 ILE 158 HG12 0.00 0.36 0.25 -0.04 1.49 2.05 3d0tD1 ILE 158 HG13 0.06 -0.09 0.07 -0.04 1.21 1.21 3d0tD1 ILE 158 HG23 -0.06 -0.03 -0.10 -0.04 0.93 0.71 3d0tD1 ILE 158 HD13 0.01 -0.03 0.03 -0.04 0.88 0.84 3d0tD1 VAL 159 H -0.31 0.48 -0.24 -0.55 8.24 7.62 3d0tD1 VAL 159 HA -0.19 0.00 0.47 -0.75 4.13 3.65 3d0tD1 VAL 159 HB -0.23 0.14 0.08 -0.04 2.12 2.07 3d0tD1 VAL 159 HG13 -0.13 -0.02 -0.03 -0.04 0.97 0.74 3d0tD1 VAL 159 HG23 -0.73 0.08 -0.03 -0.04 0.95 0.23 3d0tD1 ILE 160 H -0.11 0.50 -0.09 -0.55 8.25 8.00 3d0tD1 ILE 160 HA -0.06 -0.01 0.37 -0.75 4.18 3.73 3d0tD1 ILE 160 HB -0.05 0.13 0.21 -0.04 1.89 2.14 3d0tD1 ILE 160 HG12 -0.05 -0.07 0.10 -0.04 1.49 1.43 3d0tD1 ILE 160 HG13 -0.07 0.33 0.20 -0.04 1.21 1.64 3d0tD1 ILE 160 HG23 -0.03 -0.03 -0.13 -0.04 0.93 0.70 3d0tD1 ILE 160 HD13 -0.03 -0.04 0.00 -0.04 0.88 0.76 3d0tD1 GLY 161 H -0.06 0.35 -0.46 -0.55 8.43 7.71 3d0tD1 GLY 161 HA2 -0.03 -0.02 0.41 -0.51 4.01 3.86 3d0tD1 GLY 161 HA3 -0.04 -0.03 0.25 -0.51 4.01 3.68 3d0tD1 CYS 162 H -0.06 0.56 -0.44 -0.55 8.50 8.01 3d0tD1 CYS 162 HA -0.03 -0.07 0.52 -0.75 4.58 4.24 3d0tD1 CYS 162 HB2 -0.06 0.19 0.10 -0.04 2.97 3.16 3d0tD1 CYS 162 HB3 -0.03 -0.18 -0.01 -0.04 2.97 2.70 3d0tD1 ALA 163 H -0.02 0.05 0.19 -0.55 8.40 8.07 3d0tD1 ALA 163 HA -0.01 0.14 0.50 -0.75 4.34 4.21 3d0tD1 ALA 163 HB3 -0.01 -0.02 0.16 -0.04 1.41 1.50 3d0tD1 LEU 164 H -0.01 0.17 0.21 -0.55 8.37 8.18 3d0tD1 LEU 164 HA -0.02 0.20 0.29 -0.75 4.35 4.07 3d0tD1 LEU 164 HB2 -0.01 0.09 0.18 -0.04 1.64 1.86 3d0tD1 LEU 164 HB3 -0.01 -0.09 0.17 -0.04 1.64 1.67 3d0tD1 LEU 164 HG -0.01 0.02 0.02 -0.04 1.64 1.63 3d0tD1 LEU 164 HD13 -0.01 -0.02 -0.34 -0.04 0.93 0.52 3d0tD1 LEU 164 HD23 -0.01 0.02 0.05 -0.04 0.89 0.91 3d0tD1 GLU 165 H -0.01 0.08 -0.13 -0.55 8.60 7.99 3d0tD1 GLU 165 HA -0.00 0.08 0.43 -0.75 4.29 4.05 3d0tD1 GLU 165 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.06 3d0tD1 GLU 165 HB3 0.00 0.05 0.01 -0.04 1.99 2.00 3d0tD1 GLU 165 HG2 -0.00 -0.05 0.07 -0.04 2.34 2.32 3d0tD1 GLU 165 HG3 -0.00 0.05 0.03 -0.04 2.34 2.38 3d0tD1 ASP 166 H -0.01 0.06 -0.30 -0.55 8.40 7.60 3d0tD1 ASP 166 HA 0.00 0.00 0.40 -0.75 4.63 4.28 3d0tD1 ASP 166 HB2 -0.01 0.17 0.09 -0.04 2.71 2.92 3d0tD1 ASP 166 HB3 -0.01 0.01 0.06 -0.04 2.70 2.72 3d0tD1 GLN 167 H -0.02 0.56 -0.35 -0.55 8.47 8.11 3d0tD1 GLN 167 HA -0.03 0.01 0.39 -0.75 4.36 3.98 3d0tD1 GLN 167 HB2 -0.02 0.17 0.16 -0.04 2.15 2.42 3d0tD1 GLN 167 HB3 -0.03 -0.05 -0.01 -0.04 2.02 1.89 3d0tD1 GLN 167 HG2 -0.05 0.08 -0.06 -0.04 2.40 2.32 3d0tD1 GLN 167 HG3 -0.03 0.17 -0.37 -0.04 2.39 2.12 3d0tD1 GLN 167 HE21 -0.03 -0.12 0.04 -0.04 6.97 6.81 3d0tD1 GLN 167 HE22 -0.04 0.55 -0.00 -0.04 7.69 8.16 3d0tD1 LYS 168 H -0.00 0.44 -0.08 -0.55 8.42 8.22 3d0tD1 LYS 168 HA 0.02 0.02 0.41 -0.75 4.32 4.01 3d0tD1 LYS 168 HB2 0.01 0.12 0.15 -0.04 1.87 2.11 3d0tD1 LYS 168 HB3 0.02 -0.05 0.03 -0.04 1.79 1.75 3d0tD1 LYS 168 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 3d0tD1 LYS 168 HG3 -0.00 0.18 0.11 -0.04 1.46 1.70 3d0tD1 LYS 168 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 3d0tD1 LYS 168 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3d0tD1 LYS 168 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 3d0tD1 LYS 168 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3d0tD1 LYS 169 H 0.01 0.41 -0.22 -0.55 8.42 8.07 3d0tD1 LYS 169 HA 0.02 0.00 0.40 -0.75 4.32 3.99 3d0tD1 LYS 169 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 3d0tD1 LYS 169 HB3 0.02 0.17 0.16 -0.04 1.79 2.09 3d0tD1 LYS 169 HG2 0.02 -0.01 -0.14 -0.04 1.46 1.29 3d0tD1 LYS 169 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 3d0tD1 LYS 169 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 3d0tD1 LYS 169 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 3d0tD1 LYS 169 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 3d0tD1 LYS 169 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 3d0tD1 ILE 170 H 0.02 0.57 -0.13 -0.55 8.25 8.16 3d0tD1 ILE 170 HA 0.07 -0.02 0.42 -0.75 4.18 3.89 3d0tD1 ILE 170 HB 0.02 0.22 0.25 -0.04 1.89 2.33 3d0tD1 ILE 170 HG12 0.01 0.20 0.10 -0.04 1.49 1.76 3d0tD1 ILE 170 HG13 -0.02 -0.01 0.00 -0.04 1.21 1.15 3d0tD1 ILE 170 HG23 0.12 -0.02 -0.14 -0.04 0.93 0.85 3d0tD1 ILE 170 HD13 0.07 -0.03 0.00 -0.04 0.88 0.88 3d0tD1 LYS 171 H 0.05 0.69 0.03 -0.55 8.42 8.63 3d0tD1 LYS 171 HA 0.16 -0.01 0.40 -0.75 4.32 4.13 3d0tD1 LYS 171 HB2 0.03 0.05 0.11 -0.04 1.87 2.02 3d0tD1 LYS 171 HB3 0.06 0.10 0.15 -0.04 1.79 2.06 3d0tD1 LYS 171 HG2 0.19 -0.03 -0.19 -0.04 1.46 1.39 3d0tD1 LYS 171 HG3 0.10 -0.03 0.05 -0.04 1.46 1.53 3d0tD1 LYS 171 HD2 -0.02 0.04 -0.09 -0.04 1.69 1.58 3d0tD1 LYS 171 HD3 0.04 -0.00 -0.04 -0.04 1.68 1.64 3d0tD1 LYS 171 HE2 0.15 -0.02 -0.05 -0.04 2.99 3.02 3d0tD1 LYS 171 HE3 -0.07 -0.02 -0.06 -0.04 2.99 2.80 3d0tD1 ARG 172 H 0.07 0.60 -0.31 -0.55 8.46 8.26 3d0tD1 ARG 172 HA 0.07 -0.02 0.45 -0.75 4.34 4.08 3d0tD1 ARG 172 HB2 0.04 0.05 0.11 -0.04 1.90 2.06 3d0tD1 ARG 172 HB3 0.04 0.16 0.18 -0.04 1.80 2.14 3d0tD1 ARG 172 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 3d0tD1 ARG 172 HG3 0.02 -0.03 -0.17 -0.04 1.67 1.46 3d0tD1 ARG 172 HD2 0.03 -0.08 0.14 -0.04 3.22 3.26 3d0tD1 ARG 172 HD3 0.03 0.02 0.03 -0.04 3.22 3.26 3d0tD1 ARG 173 H 0.06 0.60 -0.03 -0.55 8.46 8.54 3d0tD1 ARG 173 HA 0.03 -0.02 0.45 -0.75 4.34 4.05 3d0tD1 ARG 173 HB2 0.04 0.06 0.17 -0.04 1.90 2.13 3d0tD1 ARG 173 HB3 0.06 0.11 0.17 -0.04 1.80 2.11 3d0tD1 ARG 173 HG2 0.02 -0.05 -0.09 -0.04 1.67 1.51 3d0tD1 ARG 173 HG3 0.02 -0.04 0.07 -0.04 1.67 1.68 3d0tD1 ARG 173 HD2 0.03 -0.00 0.01 -0.04 3.22 3.21 3d0tD1 ARG 173 HD3 0.04 0.02 -0.00 -0.04 3.22 3.24 3d0tD1 LEU 174 H 0.10 0.58 -0.16 -0.55 8.37 8.34 3d0tD1 LEU 174 HA 0.04 -0.03 0.41 -0.75 4.35 4.01 3d0tD1 LEU 174 HB2 0.22 0.17 0.19 -0.04 1.64 2.17 3d0tD1 LEU 174 HB3 0.25 -0.01 0.00 -0.04 1.64 1.84 3d0tD1 LEU 174 HG 0.17 0.02 -0.00 -0.04 1.64 1.78 3d0tD1 LEU 174 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 3d0tD1 LEU 174 HD23 0.28 0.01 -0.14 -0.04 0.89 1.00 3d0tD1 GLU 175 H 0.05 0.52 -0.11 -0.55 8.60 8.52 3d0tD1 GLU 175 HA -0.24 -0.00 0.41 -0.75 4.29 3.70 3d0tD1 GLU 175 HB2 -0.00 0.10 0.16 -0.04 2.09 2.30 3d0tD1 GLU 175 HB3 -0.07 -0.06 0.06 -0.04 1.99 1.88 3d0tD1 GLU 175 HG2 -0.10 -0.07 0.05 -0.04 2.34 2.18 3d0tD1 GLU 175 HG3 0.14 0.51 0.18 -0.04 2.34 3.13 3d0tD1 THR 176 H -0.00 0.68 -0.09 -0.55 8.28 8.32 3d0tD1 THR 176 HA -0.02 -0.01 0.46 -0.75 4.39 4.07 3d0tD1 THR 176 HB 0.00 0.12 0.22 -0.04 4.32 4.62 3d0tD1 THR 176 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.10 3d0tD1 LEU 177 H -0.01 0.83 -0.00 -0.55 8.37 8.64 3d0tD1 LEU 177 HA -0.02 -0.02 0.49 -0.75 4.35 4.05 3d0tD1 LEU 177 HB2 -0.02 0.12 0.19 -0.04 1.64 1.89 3d0tD1 LEU 177 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.53 3d0tD1 LEU 177 HG -0.00 0.08 0.06 -0.04 1.64 1.74 3d0tD1 LEU 177 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 3d0tD1 LEU 177 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 3d0tD1 LEU 178 H -0.07 0.71 -0.09 -0.55 8.37 8.37 3d0tD1 LEU 178 HA -0.05 -0.02 0.43 -0.75 4.35 3.95 3d0tD1 LEU 178 HB2 -0.16 0.14 0.15 -0.04 1.64 1.73 3d0tD1 LEU 178 HB3 -0.11 -0.05 0.01 -0.04 1.64 1.44 3d0tD1 LEU 178 HG -0.08 0.03 -0.01 -0.04 1.64 1.53 3d0tD1 LEU 178 HD13 -0.26 -0.01 -0.11 -0.04 0.93 0.51 3d0tD1 LEU 178 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.79 3d0tD1 ARG 179 H -0.05 0.44 -0.30 -0.55 8.46 8.00 3d0tD1 ARG 179 HA -0.04 0.04 0.56 -0.75 4.34 4.14 3d0tD1 ARG 179 HB2 -0.04 0.13 0.16 -0.04 1.90 2.10 3d0tD1 ARG 179 HB3 -0.03 0.09 0.21 -0.04 1.80 2.03 3d0tD1 ARG 179 HG2 -0.02 -0.04 -0.06 -0.04 1.67 1.51 3d0tD1 ARG 179 HG3 -0.03 -0.02 0.05 -0.04 1.67 1.63 3d0tD1 ARG 179 HD2 -0.02 0.01 0.01 -0.04 3.22 3.19 3d0tD1 ARG 179 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 3d0tD1 ASN 180 H -0.02 0.70 0.06 -0.55 8.53 8.73 3d0tD1 ASN 180 HA -0.01 0.00 0.37 -0.75 4.76 4.37 3d0tD1 ASN 180 HB2 -0.01 0.10 0.21 -0.04 2.88 3.13 3d0tD1 ASN 180 HB3 -0.00 -0.06 0.02 -0.04 2.79 2.71 3d0tD1 ASN 180 HD21 -0.00 -0.05 -0.06 -0.04 7.03 6.88 3d0tD1 ASN 180 HD22 -0.00 -0.03 -0.02 -0.04 7.74 7.64 3d0tD1 ILE 181 H -0.02 0.73 -0.08 -0.55 8.25 8.32 3d0tD1 ILE 181 HA -0.01 -0.01 0.45 -0.75 4.18 3.85 3d0tD1 ILE 181 HB -0.03 0.25 0.15 -0.04 1.89 2.22 3d0tD1 ILE 181 HG12 -0.02 -0.01 0.04 -0.04 1.49 1.45 3d0tD1 ILE 181 HG13 -0.04 -0.02 -0.04 -0.04 1.21 1.08 3d0tD1 ILE 181 HG23 -0.04 0.01 -0.12 -0.04 0.93 0.75 3d0tD1 ILE 181 HD13 -0.05 -0.02 0.07 -0.04 0.88 0.84 3d0tD1 ASP 182 H -0.03 0.43 -0.37 -0.55 8.40 7.90 3d0tD1 ASP 182 HA -0.02 -0.00 0.47 -0.75 4.63 4.32 3d0tD1 ASP 182 HB2 -0.03 0.10 0.20 -0.04 2.71 2.95 3d0tD1 ASP 182 HB3 -0.02 0.15 0.12 -0.04 2.70 2.91 3d0tD1 ASN 183 H -0.01 0.39 -0.32 -0.55 8.53 8.05 3d0tD1 ASN 183 HA 0.00 0.02 0.56 -0.75 4.76 4.59 3d0tD1 ASN 183 HB2 0.00 0.15 0.17 -0.04 2.88 3.17 3d0tD1 ASN 183 HB3 0.01 -0.06 0.03 -0.04 2.79 2.72 3d0tD1 ASN 183 HD21 -0.01 -0.05 -0.07 -0.04 7.03 6.87 3d0tD1 ASN 183 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.63 3d0tD1 SER 184 H 0.01 0.41 -0.06 -0.55 8.46 8.28 3d0tD1 SER 184 HA 0.06 0.00 0.41 -0.75 4.49 4.20 3d0tD1 SER 184 HB2 0.05 -0.02 0.12 -0.04 3.95 4.05 3d0tD1 SER 184 HB3 0.02 0.12 0.18 -0.04 3.93 4.21 3d0tD1 ASP 185 H 0.00 0.52 -0.24 -0.55 8.40 8.14 3d0tD1 ASP 185 HA 0.00 -0.01 0.38 -0.75 4.63 4.25 3d0tD1 ASP 185 HB2 -0.04 -0.00 0.13 -0.04 2.71 2.76 3d0tD1 ASP 185 HB3 -0.01 0.15 0.21 -0.04 2.70 3.00 3d0tD1 LYS 186 H 0.01 0.51 -0.03 -0.55 8.42 8.36 3d0tD1 LYS 186 HA 0.01 0.04 0.32 -0.75 4.32 3.94 3d0tD1 LYS 186 HB2 0.01 -0.06 0.09 -0.04 1.87 1.86 3d0tD1 LYS 186 HB3 0.00 0.05 0.14 -0.04 1.79 1.94 3d0tD1 LYS 186 HG2 0.01 0.14 0.09 -0.04 1.46 1.67 3d0tD1 LYS 186 HG3 0.01 -0.02 -0.32 -0.04 1.46 1.09 3d0tD1 LYS 186 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 3d0tD1 LYS 186 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 3d0tD1 LYS 186 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 3d0tD1 LYS 186 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 3d0tD1 ALA 187 H 0.03 0.36 -0.65 -0.55 8.40 7.60 3d0tD1 ALA 187 HA 0.02 -0.03 0.39 -0.75 4.34 3.98 3d0tD1 ALA 187 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 3d0tD1 ILE 188 H 0.06 0.56 -0.27 -0.55 8.25 8.05 3d0tD1 ILE 188 HA 0.05 -0.02 0.71 -0.75 4.18 4.17 3d0tD1 ILE 188 HB 0.09 0.14 0.23 -0.04 1.89 2.30 3d0tD1 ILE 188 HG12 0.19 0.17 0.04 -0.04 1.49 1.85 3d0tD1 ILE 188 HG13 0.37 -0.07 0.02 -0.04 1.21 1.49 3d0tD1 ILE 188 HG23 0.09 -0.03 -0.11 -0.04 0.93 0.84 3d0tD1 ILE 188 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.84 3d0tD1 LYS 189 H 0.02 0.17 0.11 -0.55 8.42 8.16 3d0tD1 LYS 189 HA 0.02 0.21 0.59 -0.75 4.32 4.39 3d0tD1 LYS 189 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 3d0tD1 LYS 189 HB3 0.01 -0.04 0.06 -0.04 1.79 1.78 3d0tD1 LYS 189 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.35 3d0tD1 LYS 189 HG3 0.02 0.14 -0.36 -0.04 1.46 1.22 3d0tD1 LYS 189 HD2 0.01 0.05 0.03 -0.04 1.69 1.73 3d0tD1 LYS 189 HD3 0.01 -0.08 0.01 -0.04 1.68 1.58 3d0tD1 LYS 189 HE2 0.01 -0.06 0.00 -0.04 2.99 2.89 3d0tD1 LYS 189 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.88