============================================================================= 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 7 0.900 -22.730 37.860 45.455 -99.200 -91.000 PHE 19 1.000 -0.932 42.793 55.228 -99.200 -91.000 HIS 29 0.900 8.740 32.088 58.639 -99.200 -91.000 TYR 34 0.840 12.429 37.331 71.695 -99.200 -91.000 PHE 43 1.000 18.566 33.845 64.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d0tA1 SER 106 HA -0.04 0.06 0.22 -0.75 4.49 3.98 3d0tA1 SER 106 HB2 -0.03 -0.07 0.14 -0.04 3.95 3.96 3d0tA1 SER 106 HB3 -0.02 0.06 -0.02 -0.04 3.93 3.91 3d0tA1 GLU 107 H -0.04 0.22 0.14 -0.55 8.60 8.37 3d0tA1 GLU 107 HA -0.03 0.11 0.47 -0.75 4.29 4.08 3d0tA1 GLU 107 HB2 -0.02 0.04 0.14 -0.04 2.09 2.21 3d0tA1 GLU 107 HB3 -0.03 0.01 0.08 -0.04 1.99 2.01 3d0tA1 GLU 107 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.24 3d0tA1 GLU 107 HG3 -0.02 0.02 0.08 -0.04 2.34 2.38 3d0tA1 GLU 108 H -0.08 0.17 -0.16 -0.55 8.60 7.98 3d0tA1 GLU 108 HA -0.14 0.10 0.48 -0.75 4.29 3.98 3d0tA1 GLU 108 HB2 -0.08 0.02 0.09 -0.04 2.09 2.08 3d0tA1 GLU 108 HB3 -0.13 0.05 0.10 -0.04 1.99 1.96 3d0tA1 GLU 108 HG2 -0.47 0.01 -0.23 -0.04 2.34 1.60 3d0tA1 GLU 108 HG3 -0.10 0.00 0.00 -0.04 2.34 2.20 3d0tA1 SER 109 H -0.17 0.21 -0.18 -0.55 8.46 7.78 3d0tA1 SER 109 HA -0.31 0.03 0.36 -0.75 4.49 3.81 3d0tA1 SER 109 HB2 -0.08 0.02 0.11 -0.04 3.95 3.96 3d0tA1 SER 109 HB3 -0.07 0.11 0.11 -0.04 3.93 4.05 3d0tA1 LEU 110 H -0.09 0.37 -0.58 -0.55 8.37 7.52 3d0tA1 LEU 110 HA -0.02 0.04 0.55 -0.75 4.35 4.17 3d0tA1 LEU 110 HB2 -0.03 0.12 0.10 -0.04 1.64 1.78 3d0tA1 LEU 110 HB3 -0.03 0.12 0.13 -0.04 1.64 1.81 3d0tA1 LEU 110 HG -0.01 -0.00 0.00 -0.04 1.64 1.59 3d0tA1 LEU 110 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 3d0tA1 LEU 110 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.87 3d0tA1 LYS 111 H -0.07 0.43 -0.09 -0.55 8.42 8.14 3d0tA1 LYS 111 HA 0.02 0.03 0.47 -0.75 4.32 4.09 3d0tA1 LYS 111 HB2 0.00 0.07 0.20 -0.04 1.87 2.10 3d0tA1 LYS 111 HB3 0.04 0.12 0.18 -0.04 1.79 2.09 3d0tA1 LYS 111 HG2 0.06 -0.00 0.02 -0.04 1.46 1.50 3d0tA1 LYS 111 HG3 0.09 -0.04 -0.05 -0.04 1.46 1.42 3d0tA1 LYS 111 HD2 0.03 -0.03 0.10 -0.04 1.69 1.75 3d0tA1 LYS 111 HD3 0.02 0.02 0.05 -0.04 1.68 1.72 3d0tA1 LYS 111 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 3d0tA1 LYS 111 HE3 0.03 0.01 0.01 -0.04 2.99 2.99 3d0tA1 HIS 112 H 0.01 0.38 -0.35 -0.55 8.41 7.90 3d0tA1 HIS 112 HA 0.00 0.03 0.41 -0.75 4.63 4.32 3d0tA1 HIS 112 HB2 0.00 0.18 0.09 -0.04 3.26 3.49 3d0tA1 HIS 112 HB3 0.00 -0.03 0.02 -0.04 3.20 3.15 3d0tA1 HIS 112 HD2 0.00 -0.09 -0.12 -0.04 6.97 6.72 3d0tA1 HIS 112 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.63 3d0tA1 ALA 113 H 0.07 0.34 -0.19 -0.55 8.40 8.07 3d0tA1 ALA 113 HA 0.04 0.05 0.58 -0.75 4.34 4.25 3d0tA1 ALA 113 HB3 0.02 0.03 0.13 -0.04 1.41 1.56 3d0tA1 THR 114 H 0.04 0.53 -0.15 -0.55 8.28 8.15 3d0tA1 THR 114 HA 0.02 0.01 0.43 -0.75 4.39 4.10 3d0tA1 THR 114 HB 0.03 0.14 0.20 -0.04 4.32 4.64 3d0tA1 THR 114 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 3d0tA1 ARG 115 H 0.05 0.50 -0.20 -0.55 8.46 8.26 3d0tA1 ARG 115 HA 0.02 0.02 0.42 -0.75 4.34 4.05 3d0tA1 ARG 115 HB2 0.03 0.04 0.11 -0.04 1.90 2.05 3d0tA1 ARG 115 HB3 0.03 0.10 0.15 -0.04 1.80 2.04 3d0tA1 ARG 115 HG2 -0.00 -0.00 -0.22 -0.04 1.67 1.40 3d0tA1 ARG 115 HG3 0.01 -0.04 0.01 -0.04 1.67 1.60 3d0tA1 ARG 115 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.14 3d0tA1 ARG 115 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 3d0tA1 ILE 116 H 0.02 0.39 -0.20 -0.55 8.25 7.91 3d0tA1 ILE 116 HA 0.01 0.02 0.45 -0.75 4.18 3.90 3d0tA1 ILE 116 HB 0.02 0.10 0.18 -0.04 1.89 2.14 3d0tA1 ILE 116 HG12 0.00 -0.05 0.06 -0.04 1.49 1.46 3d0tA1 ILE 116 HG13 0.01 0.20 0.16 -0.04 1.21 1.54 3d0tA1 ILE 116 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 3d0tA1 ILE 116 HD13 0.01 -0.02 0.03 -0.04 0.88 0.86 3d0tA1 ILE 117 H 0.02 0.53 -0.13 -0.55 8.25 8.12 3d0tA1 ILE 117 HA 0.01 -0.00 0.42 -0.75 4.18 3.85 3d0tA1 ILE 117 HB 0.01 0.14 0.21 -0.04 1.89 2.21 3d0tA1 ILE 117 HG12 0.01 -0.06 0.06 -0.04 1.49 1.46 3d0tA1 ILE 117 HG13 0.01 0.20 0.15 -0.04 1.21 1.53 3d0tA1 ILE 117 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 3d0tA1 ILE 117 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 3d0tA1 ASP 118 H 0.02 0.72 -0.06 -0.55 8.40 8.53 3d0tA1 ASP 118 HA 0.02 -0.01 0.36 -0.75 4.63 4.25 3d0tA1 ASP 118 HB2 0.02 0.10 0.13 -0.04 2.71 2.92 3d0tA1 ASP 118 HB3 0.02 -0.07 0.03 -0.04 2.70 2.64 3d0tA1 GLU 119 H 0.02 0.49 -0.33 -0.55 8.60 8.22 3d0tA1 GLU 119 HA 0.02 0.04 0.60 -0.75 4.29 4.19 3d0tA1 GLU 119 HB2 0.01 0.05 0.12 -0.04 2.09 2.23 3d0tA1 GLU 119 HB3 0.01 0.12 0.16 -0.04 1.99 2.23 3d0tA1 GLU 119 HG2 0.02 -0.03 -0.14 -0.04 2.34 2.15 3d0tA1 GLU 119 HG3 0.01 -0.04 0.07 -0.04 2.34 2.34 3d0tA1 VAL 120 H 0.02 0.49 0.01 -0.55 8.24 8.21 3d0tA1 VAL 120 HA 0.03 0.01 0.43 -0.75 4.13 3.86 3d0tA1 VAL 120 HB 0.02 0.17 0.22 -0.04 2.12 2.48 3d0tA1 VAL 120 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 3d0tA1 VAL 120 HG23 0.01 0.03 0.09 -0.04 0.95 1.05 3d0tA1 VAL 121 H 0.04 0.47 -0.17 -0.55 8.24 8.02 3d0tA1 VAL 121 HA 0.11 0.03 0.39 -0.75 4.13 3.90 3d0tA1 VAL 121 HB 0.05 0.12 0.12 -0.04 2.12 2.36 3d0tA1 VAL 121 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.90 3d0tA1 VAL 121 HG23 0.03 0.07 0.01 -0.04 0.95 1.02 3d0tA1 SER 122 H 0.04 0.59 -0.10 -0.55 8.46 8.45 3d0tA1 SER 122 HA 0.03 0.01 0.45 -0.75 4.49 4.23 3d0tA1 SER 122 HB2 0.02 0.05 0.21 -0.04 3.95 4.19 3d0tA1 SER 122 HB3 0.01 -0.07 0.06 -0.04 3.93 3.89 3d0tA1 LYS 123 H 0.05 0.72 -0.17 -0.55 8.42 8.46 3d0tA1 LYS 123 HA 0.02 -0.02 0.48 -0.75 4.32 4.06 3d0tA1 LYS 123 HB2 0.03 -0.01 0.14 -0.04 1.87 2.00 3d0tA1 LYS 123 HB3 0.06 0.21 0.24 -0.04 1.79 2.26 3d0tA1 LYS 123 HG2 0.04 -0.02 0.02 -0.04 1.46 1.46 3d0tA1 LYS 123 HG3 0.07 -0.01 -0.17 -0.04 1.46 1.31 3d0tA1 LYS 123 HD2 0.02 -0.07 0.11 -0.04 1.69 1.71 3d0tA1 LYS 123 HD3 0.02 0.00 0.06 -0.04 1.68 1.72 3d0tA1 LYS 123 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 3d0tA1 LYS 123 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 3d0tA1 PHE 124 H 0.19 0.50 -0.19 -0.55 8.34 8.29 3d0tA1 PHE 124 HA 0.00 -0.01 0.45 -0.75 4.62 4.30 3d0tA1 PHE 124 HB2 0.00 -0.01 0.13 -0.04 3.15 3.23 3d0tA1 PHE 124 HB3 -0.00 0.17 0.21 -0.04 3.06 3.40 3d0tA1 PHE 124 HD2 -0.00 0.01 0.00 -0.04 7.28 7.25 3d0tA1 PHE 124 HE2 -0.00 0.04 -0.04 -0.04 7.38 7.34 3d0tA1 PHE 124 HZ -0.00 0.00 -0.05 -0.04 7.32 7.24 3d0tA1 LEU 125 H 0.03 0.57 -0.03 -0.55 8.37 8.39 3d0tA1 LEU 125 HA -0.35 0.04 0.46 -0.75 4.35 3.74 3d0tA1 LEU 125 HB2 -0.03 0.07 0.15 -0.04 1.64 1.79 3d0tA1 LEU 125 HB3 -0.07 -0.05 0.06 -0.04 1.64 1.54 3d0tA1 LEU 125 HG 0.08 0.19 0.05 -0.04 1.64 1.92 3d0tA1 LEU 125 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 3d0tA1 LEU 125 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.87 3d0tA1 ASP 126 H -0.06 0.57 -0.27 -0.55 8.40 8.09 3d0tA1 ASP 126 HA -0.06 -0.00 0.47 -0.75 4.63 4.29 3d0tA1 ASP 126 HB2 -0.02 0.21 0.31 -0.04 2.71 3.16 3d0tA1 ASP 126 HB3 -0.03 -0.08 0.04 -0.04 2.70 2.59 3d0tA1 ASP 127 H -0.07 0.66 0.02 -0.55 8.40 8.46 3d0tA1 ASP 127 HA -0.04 -0.02 0.43 -0.75 4.63 4.25 3d0tA1 ASP 127 HB2 -0.06 0.15 0.19 -0.04 2.71 2.94 3d0tA1 ASP 127 HB3 -0.01 -0.07 0.07 -0.04 2.70 2.65 3d0tA1 LEU 128 H -0.33 0.49 -0.39 -0.55 8.37 7.60 3d0tA1 LEU 128 HA -0.19 -0.02 0.48 -0.75 4.35 3.87 3d0tA1 LEU 128 HB2 -0.79 0.08 0.11 -0.04 1.64 1.00 3d0tA1 LEU 128 HB3 -0.35 0.14 0.15 -0.04 1.64 1.54 3d0tA1 LEU 128 HG -0.16 -0.08 0.07 -0.04 1.64 1.43 3d0tA1 LEU 128 HD13 -0.21 0.00 -0.10 -0.04 0.93 0.58 3d0tA1 LEU 128 HD23 -0.11 0.00 -0.14 -0.04 0.89 0.60 3d0tA1 GLY 129 H -0.13 0.55 -0.13 -0.55 8.43 8.17 3d0tA1 GLY 129 HA2 -0.08 0.03 0.55 -0.51 4.01 4.00 3d0tA1 GLY 129 HA3 -0.08 0.07 0.35 -0.51 4.01 3.84 3d0tA1 ASN 130 H -0.08 0.45 -0.25 -0.55 8.53 8.10 3d0tA1 ASN 130 HA -0.13 0.01 0.45 -0.75 4.76 4.34 3d0tA1 ASN 130 HB2 -0.04 0.13 0.24 -0.04 2.88 3.17 3d0tA1 ASN 130 HB3 0.03 0.01 0.06 -0.04 2.79 2.84 3d0tA1 ASN 130 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 3d0tA1 ASN 130 HD22 0.12 -0.01 -0.04 -0.04 7.74 7.77 3d0tA1 ALA 131 H -0.01 0.57 -0.01 -0.55 8.40 8.40 3d0tA1 ALA 131 HA 0.20 -0.01 0.44 -0.75 4.34 4.22 3d0tA1 ALA 131 HB3 0.01 0.04 0.12 -0.04 1.41 1.53 3d0tA1 LYS 132 H -0.05 0.41 -0.39 -0.55 8.42 7.84 3d0tA1 LYS 132 HA -0.03 0.01 0.44 -0.75 4.32 3.98 3d0tA1 LYS 132 HB2 -0.05 0.08 0.12 -0.04 1.87 1.98 3d0tA1 LYS 132 HB3 -0.06 0.10 0.15 -0.04 1.79 1.95 3d0tA1 LYS 132 HG2 -0.04 -0.04 -0.17 -0.04 1.46 1.16 3d0tA1 LYS 132 HG3 -0.04 -0.04 0.06 -0.04 1.46 1.40 3d0tA1 LYS 132 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.60 3d0tA1 LYS 132 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.60 3d0tA1 LYS 132 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 3d0tA1 LYS 132 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 3d0tA1 SER 133 H -0.09 0.54 -0.15 -0.55 8.46 8.21 3d0tA1 SER 133 HA -0.06 0.02 0.48 -0.75 4.49 4.18 3d0tA1 SER 133 HB2 -0.10 -0.06 0.09 -0.04 3.95 3.83 3d0tA1 SER 133 HB3 -0.12 0.15 0.18 -0.04 3.93 4.11 3d0tA1 HIS 134 H -0.16 0.53 -0.12 -0.55 8.41 8.11 3d0tA1 HIS 134 HA -0.04 0.00 0.38 -0.75 4.63 4.22 3d0tA1 HIS 134 HB2 -0.05 0.17 0.22 -0.04 3.26 3.57 3d0tA1 HIS 134 HB3 -0.06 -0.05 0.00 -0.04 3.20 3.05 3d0tA1 HIS 134 HD2 -0.03 -0.05 -0.19 -0.04 6.97 6.65 3d0tA1 HIS 134 HE1 -0.02 -0.02 -0.00 -0.04 7.75 7.66 3d0tA1 LEU 135 H 0.05 0.64 -0.04 -0.55 8.37 8.48 3d0tA1 LEU 135 HA -0.04 -0.03 0.34 -0.75 4.35 3.87 3d0tA1 LEU 135 HB2 -0.02 0.10 0.13 -0.04 1.64 1.80 3d0tA1 LEU 135 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.57 3d0tA1 LEU 135 HG 0.01 0.27 0.14 -0.04 1.64 2.02 3d0tA1 LEU 135 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 3d0tA1 LEU 135 HD23 -0.03 -0.03 0.01 -0.04 0.89 0.80 3d0tA1 MET 136 H -0.00 0.59 -0.30 -0.55 8.47 8.21 3d0tA1 MET 136 HA 0.08 -0.03 0.44 -0.75 4.52 4.27 3d0tA1 MET 136 HB2 -0.00 0.11 0.22 -0.04 2.15 2.44 3d0tA1 MET 136 HB3 0.04 -0.08 0.02 -0.04 2.03 1.97 3d0tA1 MET 136 HG2 -0.02 -0.06 0.07 -0.04 2.63 2.58 3d0tA1 MET 136 HG3 -0.02 0.06 0.01 -0.04 2.56 2.57 3d0tA1 MET 136 HE3 0.08 -0.01 0.02 -0.04 2.10 2.15 3d0tA1 SER 137 H 0.01 0.77 -0.08 -0.55 8.46 8.61 3d0tA1 SER 137 HA 0.02 -0.04 0.36 -0.75 4.49 4.08 3d0tA1 SER 137 HB2 -0.00 -0.04 0.10 -0.04 3.95 3.96 3d0tA1 SER 137 HB3 0.01 0.26 0.27 -0.04 3.93 4.44 3d0tA1 LEU 138 H -0.05 0.57 -0.13 -0.55 8.37 8.21 3d0tA1 LEU 138 HA -0.16 0.03 0.46 -0.75 4.35 3.93 3d0tA1 LEU 138 HB2 -0.22 0.10 0.11 -0.04 1.64 1.59 3d0tA1 LEU 138 HB3 -0.93 -0.04 0.01 -0.04 1.64 0.63 3d0tA1 LEU 138 HG -0.20 0.14 -0.05 -0.04 1.64 1.49 3d0tA1 LEU 138 HD13 -0.39 -0.02 -0.05 -0.04 0.93 0.43 3d0tA1 LEU 138 HD23 -0.64 -0.02 -0.04 -0.04 0.89 0.15 3d0tA1 TYR 139 H 0.12 0.61 -0.12 -0.55 8.29 8.36 3d0tA1 TYR 139 HA 0.06 -0.01 0.43 -0.75 4.56 4.28 3d0tA1 TYR 139 HB2 -0.00 0.07 0.12 -0.04 3.06 3.21 3d0tA1 TYR 139 HB3 0.00 0.10 0.22 -0.04 2.98 3.25 3d0tA1 TYR 139 HD2 0.02 0.03 0.01 -0.04 7.15 7.17 3d0tA1 TYR 139 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 3d0tA1 SER 140 H 0.10 0.87 -0.01 -0.55 8.46 8.88 3d0tA1 SER 140 HA -0.11 -0.03 0.38 -0.75 4.49 3.97 3d0tA1 SER 140 HB2 0.00 -0.06 0.06 -0.04 3.95 3.91 3d0tA1 SER 140 HB3 0.05 -0.01 0.09 -0.04 3.93 4.01 3d0tA1 ALA 141 H 0.06 0.29 -0.70 -0.55 8.40 7.51 3d0tA1 ALA 141 HA 0.04 -0.02 0.61 -0.75 4.34 4.22 3d0tA1 ALA 141 HB3 0.23 0.03 0.66 -0.04 1.41 2.29 3d0tA1 CYS 142 H -0.05 0.49 -0.42 -0.55 8.50 7.98 3d0tA1 CYS 142 HA -0.02 0.13 0.88 -0.75 4.58 4.82 3d0tA1 CYS 142 HB2 -0.12 0.04 0.24 -0.04 2.97 3.09 3d0tA1 CYS 142 HB3 -0.03 -0.10 0.02 -0.04 2.97 2.82 3d0tA1 SER 143 H -0.36 0.36 0.11 -0.55 8.46 8.02 3d0tA1 SER 143 HA -0.18 -0.02 0.14 -0.75 4.49 3.67 3d0tA1 SER 143 HB2 -0.17 0.10 0.03 -0.04 3.95 3.87 3d0tA1 SER 143 HB3 -0.13 -0.04 0.06 -0.04 3.93 3.77 3d0tA1 VAL 151 HA 0.06 -0.06 0.16 -0.75 4.13 3.53 3d0tA1 VAL 151 HB 0.01 0.04 -0.06 -0.04 2.12 2.08 3d0tA1 VAL 151 HG13 0.05 -0.00 0.07 -0.04 0.97 1.05 3d0tA1 VAL 151 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 3d0tA1 ASP 152 H 0.05 0.24 0.13 -0.55 8.40 8.28 3d0tA1 ASP 152 HA 0.08 0.18 0.74 -0.75 4.63 4.87 3d0tA1 ASP 152 HB2 0.03 0.04 0.10 -0.04 2.71 2.84 3d0tA1 ASP 152 HB3 0.04 -0.09 0.26 -0.04 2.70 2.86 3d0tA1 GLN 153 H 0.04 0.13 0.11 -0.55 8.47 8.21 3d0tA1 GLN 153 HA 0.04 0.17 0.36 -0.75 4.36 4.18 3d0tA1 GLN 153 HB2 0.03 -0.03 0.05 -0.04 2.15 2.16 3d0tA1 GLN 153 HB3 0.02 0.05 0.01 -0.04 2.02 2.05 3d0tA1 GLN 153 HG2 0.02 -0.05 0.09 -0.04 2.40 2.43 3d0tA1 GLN 153 HG3 0.02 0.03 0.04 -0.04 2.39 2.43 3d0tA1 GLN 153 HE21 0.01 0.07 -0.01 -0.04 6.97 7.01 3d0tA1 GLN 153 HE22 0.02 -0.04 0.01 -0.04 7.69 7.64 3d0tA1 LYS 154 H 0.06 0.04 -0.36 -0.55 8.42 7.60 3d0tA1 LYS 154 HA 0.03 0.08 0.41 -0.75 4.32 4.09 3d0tA1 LYS 154 HB2 0.04 0.01 0.03 -0.04 1.87 1.91 3d0tA1 LYS 154 HB3 0.07 -0.01 -0.02 -0.04 1.79 1.79 3d0tA1 LYS 154 HG2 0.07 0.03 -0.33 -0.04 1.46 1.18 3d0tA1 LYS 154 HG3 0.03 -0.01 -0.03 -0.04 1.46 1.42 3d0tA1 LYS 154 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.67 3d0tA1 LYS 154 HD3 0.06 0.02 -0.01 -0.04 1.68 1.71 3d0tA1 LYS 154 HE2 0.07 0.01 -0.07 -0.04 2.99 2.95 3d0tA1 LYS 154 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.94 3d0tA1 PHE 155 H 0.20 0.46 -0.28 -0.55 8.34 8.16 3d0tA1 PHE 155 HA 0.00 -0.04 0.37 -0.75 4.62 4.20 3d0tA1 PHE 155 HB2 0.01 0.18 0.24 -0.04 3.15 3.54 3d0tA1 PHE 155 HB3 0.01 0.14 0.22 -0.04 3.06 3.38 3d0tA1 PHE 155 HD2 0.01 0.05 0.00 -0.04 7.28 7.30 3d0tA1 PHE 155 HE2 0.02 0.01 -0.06 -0.04 7.38 7.31 3d0tA1 PHE 155 HZ 0.03 -0.03 -0.06 -0.04 7.32 7.22 3d0tA1 GLN 156 H 0.12 0.41 -0.38 -0.55 8.47 8.06 3d0tA1 GLN 156 HA -0.06 0.12 0.39 -0.75 4.36 4.06 3d0tA1 GLN 156 HB2 0.05 0.07 0.07 -0.04 2.15 2.30 3d0tA1 GLN 156 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 3d0tA1 GLN 156 HG2 -0.02 -0.09 -0.19 -0.04 2.40 2.06 3d0tA1 GLN 156 HG3 -0.02 0.17 0.13 -0.04 2.39 2.63 3d0tA1 GLN 156 HE21 -0.00 -0.06 -0.00 -0.04 6.97 6.87 3d0tA1 GLN 156 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.58 3d0tA1 SER 157 H -0.01 0.45 -0.22 -0.55 8.46 8.13 3d0tA1 SER 157 HA -0.04 -0.01 0.40 -0.75 4.49 4.09 3d0tA1 SER 157 HB2 -0.01 0.16 0.19 -0.04 3.95 4.25 3d0tA1 SER 157 HB3 -0.02 -0.07 0.01 -0.04 3.93 3.81 3d0tA1 ILE 158 H -0.09 0.49 -0.12 -0.55 8.25 7.98 3d0tA1 ILE 158 HA -0.08 -0.03 0.36 -0.75 4.18 3.68 3d0tA1 ILE 158 HB -0.30 0.15 0.16 -0.04 1.89 1.86 3d0tA1 ILE 158 HG12 -0.02 0.26 -0.01 -0.04 1.49 1.69 3d0tA1 ILE 158 HG13 0.01 -0.06 -0.04 -0.04 1.21 1.08 3d0tA1 ILE 158 HG23 -0.10 -0.03 -0.12 -0.04 0.93 0.64 3d0tA1 ILE 158 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.77 3d0tA1 VAL 159 H -0.35 0.74 -0.07 -0.55 8.24 8.02 3d0tA1 VAL 159 HA -0.24 -0.06 0.39 -0.75 4.13 3.47 3d0tA1 VAL 159 HB -0.22 0.18 0.16 -0.04 2.12 2.20 3d0tA1 VAL 159 HG13 -0.11 -0.03 -0.05 -0.04 0.97 0.73 3d0tA1 VAL 159 HG23 -0.77 0.05 -0.01 -0.04 0.95 0.18 3d0tA1 ILE 160 H -0.11 0.57 -0.14 -0.55 8.25 8.02 3d0tA1 ILE 160 HA -0.06 -0.02 0.40 -0.75 4.18 3.75 3d0tA1 ILE 160 HB -0.05 0.20 0.15 -0.04 1.89 2.15 3d0tA1 ILE 160 HG12 -0.06 0.45 0.14 -0.04 1.49 1.98 3d0tA1 ILE 160 HG13 -0.03 -0.11 0.02 -0.04 1.21 1.04 3d0tA1 ILE 160 HG23 -0.03 -0.04 -0.07 -0.04 0.93 0.75 3d0tA1 ILE 160 HD13 -0.04 -0.03 0.04 -0.04 0.88 0.81 3d0tA1 GLY 161 H -0.07 0.38 -0.36 -0.55 8.43 7.83 3d0tA1 GLY 161 HA2 -0.03 -0.01 0.45 -0.51 4.01 3.91 3d0tA1 GLY 161 HA3 -0.04 -0.03 0.31 -0.51 4.01 3.74 3d0tA1 CYS 162 H -0.06 0.55 -0.38 -0.55 8.50 8.06 3d0tA1 CYS 162 HA -0.03 0.02 0.68 -0.75 4.58 4.49 3d0tA1 CYS 162 HB2 -0.05 0.17 0.04 -0.04 2.97 3.08 3d0tA1 CYS 162 HB3 -0.03 -0.15 -0.03 -0.04 2.97 2.72 3d0tA1 ALA 163 H -0.02 0.07 0.17 -0.55 8.40 8.07 3d0tA1 ALA 163 HA -0.01 0.13 0.45 -0.75 4.34 4.15 3d0tA1 ALA 163 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.49 3d0tA1 LEU 164 H -0.01 0.18 0.21 -0.55 8.37 8.20 3d0tA1 LEU 164 HA -0.01 0.19 0.38 -0.75 4.35 4.16 3d0tA1 LEU 164 HB2 -0.01 0.09 0.18 -0.04 1.64 1.86 3d0tA1 LEU 164 HB3 -0.01 -0.05 0.13 -0.04 1.64 1.67 3d0tA1 LEU 164 HG -0.00 -0.08 -0.11 -0.04 1.64 1.40 3d0tA1 LEU 164 HD13 -0.01 0.03 0.05 -0.04 0.93 0.95 3d0tA1 LEU 164 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 3d0tA1 GLU 165 H -0.00 0.11 -0.13 -0.55 8.60 8.03 3d0tA1 GLU 165 HA 0.00 0.08 0.39 -0.75 4.29 4.01 3d0tA1 GLU 165 HB2 0.00 0.01 0.10 -0.04 2.09 2.17 3d0tA1 GLU 165 HB3 -0.00 0.00 0.02 -0.04 1.99 1.96 3d0tA1 GLU 165 HG2 0.00 0.03 -0.00 -0.04 2.34 2.33 3d0tA1 GLU 165 HG3 0.00 0.01 -0.07 -0.04 2.34 2.24 3d0tA1 ASP 166 H -0.01 0.27 -0.46 -0.55 8.40 7.66 3d0tA1 ASP 166 HA 0.01 0.06 0.56 -0.75 4.63 4.50 3d0tA1 ASP 166 HB2 -0.01 0.16 0.08 -0.04 2.71 2.90 3d0tA1 ASP 166 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 3d0tA1 GLN 167 H -0.01 0.40 -0.11 -0.55 8.47 8.20 3d0tA1 GLN 167 HA -0.02 0.07 0.50 -0.75 4.36 4.16 3d0tA1 GLN 167 HB2 -0.01 0.04 0.17 -0.04 2.15 2.31 3d0tA1 GLN 167 HB3 -0.02 -0.03 0.00 -0.04 2.02 1.93 3d0tA1 GLN 167 HG2 -0.06 0.07 0.03 -0.04 2.40 2.40 3d0tA1 GLN 167 HG3 -0.03 0.06 -0.19 -0.04 2.39 2.19 3d0tA1 GLN 167 HE21 -0.03 -0.12 0.04 -0.04 6.97 6.83 3d0tA1 GLN 167 HE22 -0.03 0.78 -0.02 -0.04 7.69 8.38 3d0tA1 LYS 168 H 0.01 0.52 -0.10 -0.55 8.42 8.30 3d0tA1 LYS 168 HA 0.03 0.06 0.48 -0.75 4.32 4.14 3d0tA1 LYS 168 HB2 0.01 0.10 0.10 -0.04 1.87 2.04 3d0tA1 LYS 168 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 3d0tA1 LYS 168 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 3d0tA1 LYS 168 HG3 0.01 0.12 0.04 -0.04 1.46 1.59 3d0tA1 LYS 168 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.57 3d0tA1 LYS 168 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 3d0tA1 LYS 168 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 3d0tA1 LYS 168 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 3d0tA1 LYS 169 H 0.02 0.30 -0.32 -0.55 8.42 7.86 3d0tA1 LYS 169 HA 0.03 0.02 0.40 -0.75 4.32 4.02 3d0tA1 LYS 169 HB2 0.02 0.08 0.22 -0.04 1.87 2.15 3d0tA1 LYS 169 HB3 0.03 -0.01 -0.02 -0.04 1.79 1.75 3d0tA1 LYS 169 HG2 0.02 -0.04 0.06 -0.04 1.46 1.46 3d0tA1 LYS 169 HG3 0.02 0.09 0.09 -0.04 1.46 1.61 3d0tA1 LYS 169 HD2 0.02 -0.00 0.01 -0.04 1.69 1.67 3d0tA1 LYS 169 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 3d0tA1 LYS 169 HE2 0.01 0.01 -0.07 -0.04 2.99 2.89 3d0tA1 LYS 169 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 3d0tA1 ILE 170 H 0.04 0.47 -0.25 -0.55 8.25 7.95 3d0tA1 ILE 170 HA 0.09 -0.00 0.43 -0.75 4.18 3.94 3d0tA1 ILE 170 HB 0.05 0.14 0.18 -0.04 1.89 2.21 3d0tA1 ILE 170 HG12 0.07 -0.07 0.03 -0.04 1.49 1.47 3d0tA1 ILE 170 HG13 0.03 0.11 0.13 -0.04 1.21 1.43 3d0tA1 ILE 170 HG23 0.23 -0.01 -0.09 -0.04 0.93 1.01 3d0tA1 ILE 170 HD13 -0.04 -0.02 -0.04 -0.04 0.88 0.75 3d0tA1 LYS 171 H 0.08 0.64 -0.09 -0.55 8.42 8.50 3d0tA1 LYS 171 HA 0.20 0.03 0.41 -0.75 4.32 4.20 3d0tA1 LYS 171 HB2 0.06 0.15 0.16 -0.04 1.87 2.21 3d0tA1 LYS 171 HB3 0.09 0.04 0.16 -0.04 1.79 2.04 3d0tA1 LYS 171 HG2 0.25 -0.05 -0.05 -0.04 1.46 1.56 3d0tA1 LYS 171 HG3 0.02 -0.00 0.05 -0.04 1.46 1.49 3d0tA1 LYS 171 HD2 0.01 0.04 -0.05 -0.04 1.69 1.65 3d0tA1 LYS 171 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.65 3d0tA1 LYS 171 HE2 -0.12 -0.02 -0.09 -0.04 2.99 2.71 3d0tA1 LYS 171 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 3d0tA1 ARG 172 H 0.08 0.70 -0.21 -0.55 8.46 8.48 3d0tA1 ARG 172 HA 0.07 -0.03 0.43 -0.75 4.34 4.05 3d0tA1 ARG 172 HB2 0.05 0.02 0.11 -0.04 1.90 2.04 3d0tA1 ARG 172 HB3 0.04 0.15 0.17 -0.04 1.80 2.12 3d0tA1 ARG 172 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 3d0tA1 ARG 172 HG3 0.02 -0.03 -0.16 -0.04 1.67 1.46 3d0tA1 ARG 172 HD2 0.03 -0.06 0.11 -0.04 3.22 3.26 3d0tA1 ARG 172 HD3 0.03 0.01 0.02 -0.04 3.22 3.25 3d0tA1 ARG 173 H 0.06 0.55 -0.12 -0.55 8.46 8.40 3d0tA1 ARG 173 HA 0.02 -0.01 0.47 -0.75 4.34 4.07 3d0tA1 ARG 173 HB2 0.04 0.09 0.15 -0.04 1.90 2.14 3d0tA1 ARG 173 HB3 0.06 0.09 0.12 -0.04 1.80 2.03 3d0tA1 ARG 173 HG2 0.02 -0.06 -0.04 -0.04 1.67 1.55 3d0tA1 ARG 173 HG3 0.02 -0.03 0.06 -0.04 1.67 1.68 3d0tA1 ARG 173 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.20 3d0tA1 ARG 173 HD3 0.05 0.03 -0.02 -0.04 3.22 3.23 3d0tA1 LEU 174 H 0.09 0.55 -0.19 -0.55 8.37 8.27 3d0tA1 LEU 174 HA 0.00 -0.02 0.44 -0.75 4.35 4.02 3d0tA1 LEU 174 HB2 0.19 0.23 0.21 -0.04 1.64 2.22 3d0tA1 LEU 174 HB3 0.12 -0.02 -0.02 -0.04 1.64 1.68 3d0tA1 LEU 174 HG 0.08 0.05 0.03 -0.04 1.64 1.75 3d0tA1 LEU 174 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.85 3d0tA1 LEU 174 HD23 0.18 0.02 -0.14 -0.04 0.89 0.91 3d0tA1 GLU 175 H 0.01 0.45 -0.12 -0.55 8.60 8.39 3d0tA1 GLU 175 HA -0.32 0.02 0.41 -0.75 4.29 3.65 3d0tA1 GLU 175 HB2 -0.02 0.09 0.18 -0.04 2.09 2.30 3d0tA1 GLU 175 HB3 -0.08 -0.05 0.04 -0.04 1.99 1.86 3d0tA1 GLU 175 HG2 -0.14 -0.04 0.04 -0.04 2.34 2.15 3d0tA1 GLU 175 HG3 0.12 0.38 0.07 -0.04 2.34 2.86 3d0tA1 THR 176 H -0.02 0.62 -0.06 -0.55 8.28 8.27 3d0tA1 THR 176 HA -0.03 -0.02 0.40 -0.75 4.39 3.99 3d0tA1 THR 176 HB -0.00 0.16 0.22 -0.04 4.32 4.65 3d0tA1 THR 176 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.10 3d0tA1 LEU 177 H -0.02 0.72 -0.11 -0.55 8.37 8.41 3d0tA1 LEU 177 HA -0.02 -0.05 0.43 -0.75 4.35 3.96 3d0tA1 LEU 177 HB2 -0.02 0.11 0.19 -0.04 1.64 1.87 3d0tA1 LEU 177 HB3 -0.02 -0.07 0.05 -0.04 1.64 1.56 3d0tA1 LEU 177 HG -0.00 0.08 0.09 -0.04 1.64 1.77 3d0tA1 LEU 177 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 3d0tA1 LEU 177 HD23 -0.00 -0.03 0.03 -0.04 0.89 0.85 3d0tA1 LEU 178 H -0.09 0.60 -0.25 -0.55 8.37 8.09 3d0tA1 LEU 178 HA -0.06 -0.01 0.54 -0.75 4.35 4.06 3d0tA1 LEU 178 HB2 -0.17 0.17 0.20 -0.04 1.64 1.79 3d0tA1 LEU 178 HB3 -0.11 -0.07 0.05 -0.04 1.64 1.46 3d0tA1 LEU 178 HG -0.11 0.07 0.02 -0.04 1.64 1.58 3d0tA1 LEU 178 HD13 -0.30 -0.01 -0.09 -0.04 0.93 0.48 3d0tA1 LEU 178 HD23 -0.06 -0.03 0.01 -0.04 0.89 0.77 3d0tA1 ARG 179 H -0.06 0.51 -0.07 -0.55 8.46 8.29 3d0tA1 ARG 179 HA -0.04 0.03 0.51 -0.75 4.34 4.10 3d0tA1 ARG 179 HB2 -0.03 0.14 0.19 -0.04 1.90 2.16 3d0tA1 ARG 179 HB3 -0.02 -0.05 -0.03 -0.04 1.80 1.66 3d0tA1 ARG 179 HG2 -0.03 -0.03 0.03 -0.04 1.67 1.60 3d0tA1 ARG 179 HG3 -0.05 0.07 0.01 -0.04 1.67 1.66 3d0tA1 ARG 179 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.16 3d0tA1 ARG 179 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 3d0tA1 ASN 180 H -0.02 0.66 -0.02 -0.55 8.53 8.59 3d0tA1 ASN 180 HA -0.00 0.02 0.44 -0.75 4.76 4.45 3d0tA1 ASN 180 HB2 -0.01 0.11 0.24 -0.04 2.88 3.18 3d0tA1 ASN 180 HB3 0.00 -0.04 -0.00 -0.04 2.79 2.70 3d0tA1 ASN 180 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 3d0tA1 ASN 180 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 3d0tA1 ILE 181 H -0.02 0.71 -0.01 -0.55 8.25 8.38 3d0tA1 ILE 181 HA 0.00 -0.00 0.43 -0.75 4.18 3.85 3d0tA1 ILE 181 HB -0.02 0.08 0.15 -0.04 1.89 2.06 3d0tA1 ILE 181 HG12 -0.05 0.00 0.03 -0.04 1.49 1.43 3d0tA1 ILE 181 HG13 -0.02 -0.05 0.10 -0.04 1.21 1.19 3d0tA1 ILE 181 HG23 -0.04 0.02 0.01 -0.04 0.93 0.88 3d0tA1 ILE 181 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.78 3d0tA1 ASP 182 H -0.02 0.44 -0.37 -0.55 8.40 7.90 3d0tA1 ASP 182 HA -0.02 0.03 0.50 -0.75 4.63 4.38 3d0tA1 ASP 182 HB2 -0.03 0.07 0.16 -0.04 2.71 2.87 3d0tA1 ASP 182 HB3 -0.02 0.12 0.14 -0.04 2.70 2.90 3d0tA1 ASN 183 H -0.00 0.45 -0.33 -0.55 8.53 8.10 3d0tA1 ASN 183 HA 0.01 0.04 0.62 -0.75 4.76 4.67 3d0tA1 ASN 183 HB2 0.00 0.20 0.22 -0.04 2.88 3.26 3d0tA1 ASN 183 HB3 0.01 -0.07 0.04 -0.04 2.79 2.72 3d0tA1 ASN 183 HD21 -0.00 -0.08 -0.03 -0.04 7.03 6.87 3d0tA1 ASN 183 HD22 -0.00 -0.01 -0.06 -0.04 7.74 7.62 3d0tA1 SER 184 H 0.02 0.32 -0.14 -0.55 8.46 8.12 3d0tA1 SER 184 HA 0.06 0.03 0.42 -0.75 4.49 4.25 3d0tA1 SER 184 HB2 0.03 0.17 0.18 -0.04 3.95 4.29 3d0tA1 SER 184 HB3 0.14 -0.04 -0.02 -0.04 3.93 3.97 3d0tA1 ASP 185 H 0.01 0.37 -0.30 -0.55 8.40 7.94 3d0tA1 ASP 185 HA 0.02 0.03 0.46 -0.75 4.63 4.39 3d0tA1 ASP 185 HB2 -0.04 0.05 0.14 -0.04 2.71 2.82 3d0tA1 ASP 185 HB3 -0.01 0.11 0.20 -0.04 2.70 2.95 3d0tA1 LYS 186 H 0.01 0.50 -0.07 -0.55 8.42 8.31 3d0tA1 LYS 186 HA 0.01 0.04 0.37 -0.75 4.32 3.99 3d0tA1 LYS 186 HB2 0.00 -0.00 0.15 -0.04 1.87 1.98 3d0tA1 LYS 186 HB3 0.01 0.06 0.18 -0.04 1.79 1.99 3d0tA1 LYS 186 HG2 0.01 0.01 -0.25 -0.04 1.46 1.19 3d0tA1 LYS 186 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 3d0tA1 LYS 186 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.57 3d0tA1 LYS 186 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 3d0tA1 LYS 186 HE2 0.00 0.04 0.05 -0.04 2.99 3.05 3d0tA1 LYS 186 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 3d0tA1 ALA 187 H 0.04 0.22 -0.81 -0.55 8.40 7.30 3d0tA1 ALA 187 HA 0.02 -0.01 0.39 -0.75 4.34 3.99 3d0tA1 ALA 187 HB3 0.04 0.06 0.08 -0.04 1.41 1.54 3d0tA1 ILE 188 H 0.06 0.58 -0.46 -0.55 8.25 7.88 3d0tA1 ILE 188 HA 0.05 0.01 0.78 -0.75 4.18 4.27 3d0tA1 ILE 188 HB 0.10 0.15 0.23 -0.04 1.89 2.33 3d0tA1 ILE 188 HG12 0.23 0.18 0.00 -0.04 1.49 1.86 3d0tA1 ILE 188 HG13 0.41 -0.07 0.02 -0.04 1.21 1.53 3d0tA1 ILE 188 HG23 0.09 -0.03 -0.11 -0.04 0.93 0.83 3d0tA1 ILE 188 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.81 3d0tA1 LYS 189 H 0.02 0.17 0.02 -0.55 8.42 8.07 3d0tA1 LYS 189 HA 0.02 0.24 0.64 -0.75 4.32 4.47 3d0tA1 LYS 189 HB2 0.01 -0.02 0.06 -0.04 1.87 1.87 3d0tA1 LYS 189 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 3d0tA1 LYS 189 HG2 0.01 0.14 -0.24 -0.04 1.46 1.33 3d0tA1 LYS 189 HG3 0.02 0.10 -0.28 -0.04 1.46 1.26 3d0tA1 LYS 189 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.59 3d0tA1 LYS 189 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 3d0tA1 LYS 189 HE2 0.01 0.12 -0.02 -0.04 2.99 3.06 3d0tA1 LYS 189 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94