============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 11 1.000 56.521 -5.171 6.270 -99.200 -91.000 PHE 14 1.000 55.289 0.592 -0.163 -99.200 -91.000 TYR 21 0.840 59.875 -10.764 4.585 -99.200 -91.000 TYR 60 0.840 58.927 -4.667 12.368 -99.200 -91.000 PHE 63 1.000 57.801 -0.516 6.204 -99.200 -91.000 PHE 66 1.000 64.671 5.113 2.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ih0A12 GLY 91 H -0.00 0.03 0.09 -0.55 8.43 8.00 1ih0A12 GLY 91 HA2 0.00 -0.08 0.17 -0.51 4.01 3.60 1ih0A12 GLY 91 HA3 0.00 -0.08 0.26 -0.51 4.01 3.68 1ih0A12 LYS 92 H 0.01 0.15 0.09 -0.55 8.42 8.11 1ih0A12 LYS 92 HA 0.02 0.04 0.41 -0.75 4.32 4.04 1ih0A12 LYS 92 HB2 0.03 0.04 0.03 -0.04 1.87 1.93 1ih0A12 LYS 92 HB3 0.03 -0.14 0.19 -0.04 1.79 1.83 1ih0A12 LYS 92 HG2 0.02 -0.04 0.07 -0.04 1.46 1.46 1ih0A12 LYS 92 HG3 0.02 0.20 0.12 -0.04 1.46 1.76 1ih0A12 LYS 92 HD2 0.04 -0.08 0.01 -0.04 1.69 1.61 1ih0A12 LYS 92 HD3 0.03 0.01 -0.00 -0.04 1.68 1.67 1ih0A12 LYS 92 HE2 0.03 0.18 -0.10 -0.04 2.99 3.06 1ih0A12 LYS 92 HE3 0.05 -0.02 -0.12 -0.04 2.99 2.86 1ih0A12 SER 93 H 0.03 0.06 0.23 -0.55 8.46 8.24 1ih0A12 SER 93 HA 0.01 0.23 0.39 -0.75 4.49 4.36 1ih0A12 SER 93 HB2 0.02 -0.01 -0.18 -0.04 3.95 3.73 1ih0A12 SER 93 HB3 0.02 -0.17 0.17 -0.04 3.93 3.91 1ih0A12 GLU 94 H 0.01 0.28 0.14 -0.55 8.60 8.48 1ih0A12 GLU 94 HA 0.00 0.06 0.34 -0.75 4.29 3.94 1ih0A12 GLU 94 HB2 0.28 0.05 0.03 -0.04 2.09 2.41 1ih0A12 GLU 94 HB3 0.12 0.06 0.14 -0.04 1.99 2.26 1ih0A12 GLU 94 HG2 0.05 -0.19 0.08 -0.04 2.34 2.25 1ih0A12 GLU 94 HG3 0.08 0.07 -0.07 -0.04 2.34 2.38 1ih0A12 GLU 95 H 0.05 0.04 -0.51 -0.55 8.60 7.63 1ih0A12 GLU 95 HA 0.05 0.09 0.36 -0.75 4.29 4.03 1ih0A12 GLU 95 HB2 0.03 0.04 0.09 -0.04 2.09 2.20 1ih0A12 GLU 95 HB3 0.03 -0.16 0.15 -0.04 1.99 1.97 1ih0A12 GLU 95 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 1ih0A12 GLU 95 HG3 0.02 0.03 -0.08 -0.04 2.34 2.27 1ih0A12 GLU 96 H 0.04 0.07 0.10 -0.55 8.60 8.26 1ih0A12 GLU 96 HA 0.04 0.12 0.54 -0.75 4.29 4.22 1ih0A12 GLU 96 HB2 0.04 -0.10 0.18 -0.04 2.09 2.17 1ih0A12 GLU 96 HB3 0.04 0.04 0.04 -0.04 1.99 2.07 1ih0A12 GLU 96 HG2 0.03 -0.04 0.05 -0.04 2.34 2.33 1ih0A12 GLU 96 HG3 0.03 0.05 0.05 -0.04 2.34 2.42 1ih0A12 LEU 97 H 0.05 0.81 -0.15 -0.55 8.37 8.53 1ih0A12 LEU 97 HA 0.09 0.00 0.30 -0.75 4.35 3.99 1ih0A12 LEU 97 HB2 0.01 -0.06 -0.42 -0.04 1.64 1.13 1ih0A12 LEU 97 HB3 -0.06 0.01 -0.17 -0.04 1.64 1.38 1ih0A12 LEU 97 HG -0.01 -0.03 -0.19 -0.04 1.64 1.36 1ih0A12 LEU 97 HD13 0.21 -0.01 0.02 -0.04 0.93 1.10 1ih0A12 LEU 97 HD23 0.06 0.00 -0.05 -0.04 0.89 0.86 1ih0A12 SER 98 H 0.10 0.66 -0.29 -0.55 8.46 8.38 1ih0A12 SER 98 HA 0.12 -0.05 0.34 -0.75 4.49 4.15 1ih0A12 SER 98 HB2 0.04 0.22 0.17 -0.04 3.95 4.34 1ih0A12 SER 98 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 1ih0A12 ASP 99 H 0.05 0.39 -0.32 -0.55 8.40 7.98 1ih0A12 ASP 99 HA 0.05 -0.00 0.46 -0.75 4.63 4.38 1ih0A12 ASP 99 HB2 0.05 0.18 0.23 -0.04 2.71 3.12 1ih0A12 ASP 99 HB3 0.06 0.01 0.00 -0.04 2.70 2.73 1ih0A12 LEU 100 H 0.09 0.30 0.00 -0.55 8.37 8.21 1ih0A12 LEU 100 HA 0.17 0.04 0.32 -0.75 4.35 4.12 1ih0A12 LEU 100 HB2 0.17 -0.04 0.18 -0.04 1.64 1.91 1ih0A12 LEU 100 HB3 0.46 0.01 -0.06 -0.04 1.64 2.01 1ih0A12 LEU 100 HG 0.15 0.00 0.05 -0.04 1.64 1.80 1ih0A12 LEU 100 HD13 0.14 -0.05 0.03 -0.04 0.93 1.01 1ih0A12 LEU 100 HD23 0.28 0.01 -0.01 -0.04 0.89 1.13 1ih0A12 PHE 101 H -0.01 0.53 -0.56 -0.55 8.34 7.74 1ih0A12 PHE 101 HA -0.82 -0.02 0.37 -0.75 4.62 3.40 1ih0A12 PHE 101 HB2 -0.48 0.01 0.03 -0.04 3.15 2.67 1ih0A12 PHE 101 HB3 -0.20 0.11 0.17 -0.04 3.06 3.10 1ih0A12 PHE 101 HD2 -0.40 0.03 -0.24 -0.04 7.28 6.63 1ih0A12 PHE 101 HE2 -0.06 -0.22 -0.34 -0.04 7.38 6.71 1ih0A12 PHE 101 HZ -0.21 0.24 -0.07 -0.04 7.32 7.24 1ih0A12 ARG 102 H 0.15 0.49 0.14 -0.55 8.46 8.68 1ih0A12 ARG 102 HA 0.18 0.02 0.53 -0.75 4.34 4.31 1ih0A12 ARG 102 HB2 0.06 -0.07 0.17 -0.04 1.90 2.02 1ih0A12 ARG 102 HB3 0.07 0.06 0.19 -0.04 1.80 2.08 1ih0A12 ARG 102 HG2 0.06 0.13 -0.03 -0.04 1.67 1.79 1ih0A12 ARG 102 HG3 0.05 -0.09 0.06 -0.04 1.67 1.64 1ih0A12 ARG 102 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.13 1ih0A12 ARG 102 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 1ih0A12 MET 103 H 0.10 0.95 -0.08 -0.55 8.47 8.90 1ih0A12 MET 103 HA 0.05 -0.04 0.25 -0.75 4.52 4.03 1ih0A12 MET 103 HB2 0.10 0.00 -0.12 -0.04 2.15 2.09 1ih0A12 MET 103 HB3 0.15 0.12 -0.04 -0.04 2.03 2.22 1ih0A12 MET 103 HG2 0.04 -0.05 0.02 -0.04 2.63 2.60 1ih0A12 MET 103 HG3 0.06 -0.04 -0.05 -0.04 2.56 2.49 1ih0A12 MET 103 HE3 -0.02 -0.01 0.03 -0.04 2.10 2.06 1ih0A12 PHE 104 H 0.22 0.26 -0.79 -0.55 8.34 7.49 1ih0A12 PHE 104 HA 0.03 0.11 0.73 -0.75 4.62 4.74 1ih0A12 PHE 104 HB2 0.14 0.15 0.06 -0.04 3.15 3.46 1ih0A12 PHE 104 HB3 0.04 -0.08 0.08 -0.04 3.06 3.06 1ih0A12 PHE 104 HD2 -0.01 -0.02 -0.18 -0.04 7.28 7.03 1ih0A12 PHE 104 HE2 -0.04 -0.06 -0.18 -0.04 7.38 7.06 1ih0A12 PHE 104 HZ -0.05 -0.04 -0.05 -0.04 7.32 7.13 1ih0A12 ASP 105 H 0.18 1.03 0.29 -0.55 8.40 9.35 1ih0A12 ASP 105 HA 0.18 -0.11 0.62 -0.75 4.63 4.57 1ih0A12 ASP 105 HB2 0.10 0.10 0.08 -0.04 2.71 2.95 1ih0A12 ASP 105 HB3 0.27 0.00 0.11 -0.04 2.70 3.05 1ih0A12 LYS 106 H 0.09 0.14 0.19 -0.55 8.42 8.28 1ih0A12 LYS 106 HA 0.05 0.23 0.87 -0.75 4.32 4.72 1ih0A12 LYS 106 HB2 0.01 -0.04 0.17 -0.04 1.87 1.97 1ih0A12 LYS 106 HB3 0.01 0.06 0.06 -0.04 1.79 1.89 1ih0A12 LYS 106 HG2 -0.04 0.04 -0.07 -0.04 1.46 1.35 1ih0A12 LYS 106 HG3 0.01 0.13 -0.51 -0.04 1.46 1.05 1ih0A12 LYS 106 HD2 -0.03 0.19 0.12 -0.04 1.69 1.93 1ih0A12 LYS 106 HD3 0.03 -0.19 0.04 -0.04 1.68 1.52 1ih0A12 LYS 106 HE2 -0.00 -0.07 -0.02 -0.04 2.99 2.86 1ih0A12 LYS 106 HE3 -0.04 0.06 -0.01 -0.04 2.99 2.96 1ih0A12 ASN 107 H 0.09 -0.00 -0.08 -0.55 8.53 7.99 1ih0A12 ASN 107 HA 0.04 0.32 0.86 -0.75 4.76 5.23 1ih0A12 ASN 107 HB2 0.06 0.02 -0.01 -0.04 2.88 2.91 1ih0A12 ASN 107 HB3 0.09 -0.12 0.02 -0.04 2.79 2.75 1ih0A12 ASN 107 HD21 0.08 -0.04 -0.01 -0.04 7.03 7.01 1ih0A12 ASN 107 HD22 0.06 0.06 0.01 -0.04 7.74 7.82 1ih0A12 ALA 108 H 0.06 0.10 -0.17 -0.55 8.40 7.85 1ih0A12 ALA 108 HA 0.04 0.03 0.25 -0.75 4.34 3.91 1ih0A12 ALA 108 HB3 0.03 0.07 -0.02 -0.04 1.41 1.44 1ih0A12 ASP 109 H 0.09 -0.21 -0.29 -0.55 8.40 7.45 1ih0A12 ASP 109 HA 0.09 0.31 0.87 -0.75 4.63 5.15 1ih0A12 ASP 109 HB2 0.17 0.05 0.01 -0.04 2.71 2.90 1ih0A12 ASP 109 HB3 0.10 0.16 -0.09 -0.04 2.70 2.82 1ih0A12 GLY 110 H 0.10 -0.14 0.02 -0.55 8.43 7.87 1ih0A12 GLY 110 HA2 -0.12 0.02 0.27 -0.51 4.01 3.67 1ih0A12 GLY 110 HA3 -0.25 0.18 0.49 -0.51 4.01 3.92 1ih0A12 TYR 111 H 0.24 -0.07 -0.30 -0.55 8.29 7.60 1ih0A12 TYR 111 HA 0.38 0.32 0.69 -0.75 4.56 5.19 1ih0A12 TYR 111 HB2 0.10 -0.02 -0.09 -0.04 3.06 3.01 1ih0A12 TYR 111 HB3 0.11 -0.03 -0.04 -0.04 2.98 2.98 1ih0A12 TYR 111 HD2 0.11 0.07 -0.24 -0.04 7.15 7.05 1ih0A12 TYR 111 HE2 0.05 -0.09 0.01 -0.04 6.85 6.77 1ih0A12 ILE 112 H 0.06 0.25 0.11 -0.55 8.25 8.12 1ih0A12 ILE 112 HA 0.13 -0.04 0.41 -0.75 4.18 3.92 1ih0A12 ILE 112 HB -0.16 -0.02 0.06 -0.04 1.89 1.73 1ih0A12 ILE 112 HG12 0.20 0.11 -0.20 -0.04 1.49 1.57 1ih0A12 ILE 112 HG13 -0.01 -0.14 0.01 -0.04 1.21 1.03 1ih0A12 ILE 112 HG23 -0.06 0.03 -0.17 -0.04 0.93 0.69 1ih0A12 ILE 112 HD13 -0.64 0.05 0.00 -0.04 0.88 0.25 1ih0A12 ASP 113 H 0.11 0.07 0.25 -0.55 8.40 8.29 1ih0A12 ASP 113 HA 0.04 0.29 0.87 -0.75 4.63 5.08 1ih0A12 ASP 113 HB2 0.04 -0.04 0.23 -0.04 2.71 2.90 1ih0A12 ASP 113 HB3 0.07 0.25 0.05 -0.04 2.70 3.03 1ih0A12 LEU 114 H 0.02 0.33 0.13 -0.55 8.37 8.30 1ih0A12 LEU 114 HA 0.02 0.08 0.35 -0.75 4.35 4.05 1ih0A12 LEU 114 HB2 0.00 0.07 0.11 -0.04 1.64 1.79 1ih0A12 LEU 114 HB3 0.01 0.06 -0.02 -0.04 1.64 1.65 1ih0A12 LEU 114 HG 0.01 -0.06 0.06 -0.04 1.64 1.61 1ih0A12 LEU 114 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.81 1ih0A12 LEU 114 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 1ih0A12 GLU 115 H 0.04 0.07 -0.32 -0.55 8.60 7.84 1ih0A12 GLU 115 HA 0.03 0.11 0.38 -0.75 4.29 4.05 1ih0A12 GLU 115 HB2 0.05 -0.08 0.08 -0.04 2.09 2.09 1ih0A12 GLU 115 HB3 0.03 0.09 0.00 -0.04 1.99 2.07 1ih0A12 GLU 115 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 1ih0A12 GLU 115 HG3 0.03 -0.05 0.07 -0.04 2.34 2.35 1ih0A12 GLU 116 H 0.08 0.05 -0.11 -0.55 8.60 8.07 1ih0A12 GLU 116 HA 0.03 0.11 0.43 -0.75 4.29 4.10 1ih0A12 GLU 116 HB2 0.21 -0.05 0.13 -0.04 2.09 2.33 1ih0A12 GLU 116 HB3 0.08 0.23 0.11 -0.04 1.99 2.37 1ih0A12 GLU 116 HG2 0.06 0.08 0.02 -0.04 2.34 2.46 1ih0A12 GLU 116 HG3 0.07 -0.07 0.05 -0.04 2.34 2.35 1ih0A12 LEU 117 H 0.15 0.36 -0.32 -0.55 8.37 8.01 1ih0A12 LEU 117 HA 0.44 0.06 0.29 -0.75 4.35 4.39 1ih0A12 LEU 117 HB2 0.08 -0.03 0.16 -0.04 1.64 1.82 1ih0A12 LEU 117 HB3 0.07 -0.02 0.04 -0.04 1.64 1.69 1ih0A12 LEU 117 HG 0.25 0.03 -0.04 -0.04 1.64 1.85 1ih0A12 LEU 117 HD13 -0.07 -0.02 -0.27 -0.04 0.93 0.53 1ih0A12 LEU 117 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 1ih0A12 LYS 118 H 0.04 0.45 -0.03 -0.55 8.42 8.33 1ih0A12 LYS 118 HA 0.01 -0.02 0.32 -0.75 4.32 3.88 1ih0A12 LYS 118 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 1ih0A12 LYS 118 HB3 0.01 0.00 0.04 -0.04 1.79 1.80 1ih0A12 LYS 118 HG2 0.02 -0.12 0.09 -0.04 1.46 1.40 1ih0A12 LYS 118 HG3 0.02 0.32 0.16 -0.04 1.46 1.92 1ih0A12 LYS 118 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 1ih0A12 LYS 118 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 1ih0A12 LYS 118 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1ih0A12 LYS 118 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1ih0A12 ILE 119 H -0.00 0.31 -0.21 -0.55 8.25 7.80 1ih0A12 ILE 119 HA -0.03 -0.02 0.36 -0.75 4.18 3.74 1ih0A12 ILE 119 HB -0.04 0.07 0.13 -0.04 1.89 2.02 1ih0A12 ILE 119 HG12 -0.01 -0.04 0.05 -0.04 1.49 1.45 1ih0A12 ILE 119 HG13 -0.00 0.12 0.13 -0.04 1.21 1.42 1ih0A12 ILE 119 HG23 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1ih0A12 ILE 119 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 1ih0A12 MET 120 H -0.10 0.82 -0.17 -0.55 8.47 8.46 1ih0A12 MET 120 HA -0.26 -0.00 0.41 -0.75 4.52 3.91 1ih0A12 MET 120 HB2 -0.55 0.17 0.15 -0.04 2.15 1.88 1ih0A12 MET 120 HB3 -0.49 -0.06 0.03 -0.04 2.03 1.48 1ih0A12 MET 120 HG2 -0.74 0.05 0.11 -0.04 2.63 2.00 1ih0A12 MET 120 HG3 -2.93 -0.09 0.02 -0.04 2.56 -0.48 1ih0A12 MET 120 HE3 -0.23 0.05 -0.07 -0.04 2.10 1.80 1ih0A12 LEU 121 H -0.05 0.72 -0.04 -0.55 8.37 8.45 1ih0A12 LEU 121 HA -0.02 0.14 0.08 -0.75 4.35 3.80 1ih0A12 LEU 121 HB2 -0.00 0.08 -0.01 -0.04 1.64 1.66 1ih0A12 LEU 121 HB3 0.00 0.06 -0.29 -0.04 1.64 1.37 1ih0A12 LEU 121 HG 0.05 0.23 -0.11 -0.04 1.64 1.76 1ih0A12 LEU 121 HD13 0.03 -0.05 -0.21 -0.04 0.93 0.66 1ih0A12 LEU 121 HD23 0.06 0.01 -0.09 -0.04 0.89 0.83 1ih0A12 GLN 122 H -0.03 0.73 -0.22 -0.55 8.47 8.40 1ih0A12 GLN 122 HA -0.02 -0.12 0.34 -0.75 4.36 3.80 1ih0A12 GLN 122 HB2 -0.03 0.09 0.17 -0.04 2.15 2.34 1ih0A12 GLN 122 HB3 -0.03 0.04 0.02 -0.04 2.02 2.01 1ih0A12 GLN 122 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.33 1ih0A12 GLN 122 HG3 -0.01 -0.07 0.11 -0.04 2.39 2.38 1ih0A12 GLN 122 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.92 1ih0A12 GLN 122 HE22 -0.01 -0.06 -0.04 -0.04 7.69 7.54 1ih0A12 ALA 123 H -0.06 0.47 -0.33 -0.55 8.40 7.94 1ih0A12 ALA 123 HA -0.03 -0.01 0.56 -0.75 4.34 4.11 1ih0A12 ALA 123 HB3 -0.05 0.01 0.09 -0.04 1.41 1.41 1ih0A12 THR 124 H -0.05 0.45 -0.19 -0.55 8.28 7.94 1ih0A12 THR 124 HA -0.01 0.09 0.88 -0.75 4.39 4.59 1ih0A12 THR 124 HB -0.03 0.00 -0.06 -0.04 4.32 4.20 1ih0A12 THR 124 HG23 -0.05 0.03 -0.02 -0.04 1.22 1.14 1ih0A12 GLY 125 H -0.01 0.04 -0.06 -0.55 8.43 7.86 1ih0A12 GLY 125 HA2 0.00 -0.06 0.23 -0.51 4.01 3.68 1ih0A12 GLY 125 HA3 0.00 0.18 0.86 -0.51 4.01 4.54 1ih0A12 GLU 126 H -0.01 0.15 0.04 -0.55 8.60 8.24 1ih0A12 GLU 126 HA -0.01 -0.01 0.14 -0.75 4.29 3.65 1ih0A12 GLU 126 HB2 -0.01 -0.07 0.07 -0.04 2.09 2.05 1ih0A12 GLU 126 HB3 -0.01 0.35 0.30 -0.04 1.99 2.59 1ih0A12 GLU 126 HG2 -0.01 0.14 0.12 -0.04 2.34 2.55 1ih0A12 GLU 126 HG3 -0.00 -0.28 0.04 -0.04 2.34 2.05 1ih0A12 THR 127 H -0.00 -0.02 -0.78 -0.55 8.28 6.93 1ih0A12 THR 127 HA -0.00 0.05 0.35 -0.75 4.39 4.04 1ih0A12 THR 127 HB 0.00 -0.00 0.05 -0.04 4.32 4.32 1ih0A12 THR 127 HG23 0.00 0.03 -0.04 -0.04 1.22 1.17 1ih0A12 ILE 128 H 0.00 1.04 0.19 -0.55 8.25 8.93 1ih0A12 ILE 128 HA 0.00 0.01 0.72 -0.75 4.18 4.16 1ih0A12 ILE 128 HB 0.00 0.11 -0.09 -0.04 1.89 1.88 1ih0A12 ILE 128 HG12 0.01 -0.10 -0.01 -0.04 1.49 1.34 1ih0A12 ILE 128 HG13 0.01 0.21 -0.73 -0.04 1.21 0.65 1ih0A12 ILE 128 HG23 0.01 -0.13 -0.21 -0.04 0.93 0.55 1ih0A12 ILE 128 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.71 1ih0A12 THR 129 H 0.00 0.09 0.03 -0.55 8.28 7.86 1ih0A12 THR 129 HA 0.00 0.31 0.93 -0.75 4.39 4.88 1ih0A12 THR 129 HB 0.00 0.12 0.00 -0.04 4.32 4.40 1ih0A12 THR 129 HG23 0.00 -0.01 0.08 -0.04 1.22 1.25 1ih0A12 GLU 130 H 0.00 0.29 -0.19 -0.55 8.60 8.15 1ih0A12 GLU 130 HA -0.00 0.03 0.39 -0.75 4.29 3.96 1ih0A12 GLU 130 HB2 -0.00 0.14 -0.39 -0.04 2.09 1.80 1ih0A12 GLU 130 HB3 -0.00 0.05 0.22 -0.04 1.99 2.21 1ih0A12 GLU 130 HG2 -0.00 0.08 0.01 -0.04 2.34 2.39 1ih0A12 GLU 130 HG3 -0.00 -0.12 0.07 -0.04 2.34 2.25 1ih0A12 ASP 131 H -0.00 0.59 -0.58 -0.55 8.40 7.87 1ih0A12 ASP 131 HA -0.00 0.10 0.35 -0.75 4.63 4.33 1ih0A12 ASP 131 HB2 0.00 -0.09 0.08 -0.04 2.71 2.66 1ih0A12 ASP 131 HB3 0.00 0.09 -0.03 -0.04 2.70 2.72 1ih0A12 ASP 132 H 0.00 0.06 -0.20 -0.55 8.40 7.72 1ih0A12 ASP 132 HA 0.00 0.11 0.39 -0.75 4.63 4.38 1ih0A12 ASP 132 HB2 0.01 -0.06 0.07 -0.04 2.71 2.68 1ih0A12 ASP 132 HB3 0.01 0.08 -0.10 -0.04 2.70 2.65 1ih0A12 ILE 133 H -0.00 0.11 -0.90 -0.55 8.25 6.91 1ih0A12 ILE 133 HA -0.01 0.15 0.59 -0.75 4.18 4.15 1ih0A12 ILE 133 HB -0.01 -0.05 0.25 -0.04 1.89 2.04 1ih0A12 ILE 133 HG12 0.01 0.12 -0.18 -0.04 1.49 1.40 1ih0A12 ILE 133 HG13 0.00 -0.26 -0.11 -0.04 1.21 0.81 1ih0A12 ILE 133 HG23 0.00 0.00 -0.07 -0.04 0.93 0.82 1ih0A12 ILE 133 HD13 0.01 0.04 0.00 -0.04 0.88 0.89 1ih0A12 GLU 134 H -0.01 0.49 0.17 -0.55 8.60 8.71 1ih0A12 GLU 134 HA -0.03 0.01 0.35 -0.75 4.29 3.86 1ih0A12 GLU 134 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.10 1ih0A12 GLU 134 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.97 1ih0A12 GLU 134 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 1ih0A12 GLU 134 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 1ih0A12 GLU 135 H -0.01 0.40 -0.14 -0.55 8.60 8.30 1ih0A12 GLU 135 HA -0.01 0.03 0.34 -0.75 4.29 3.89 1ih0A12 GLU 135 HB2 -0.00 0.13 0.17 -0.04 2.09 2.35 1ih0A12 GLU 135 HB3 -0.00 -0.09 0.07 -0.04 1.99 1.93 1ih0A12 GLU 135 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1ih0A12 GLU 135 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.25 1ih0A12 LEU 136 H -0.03 0.20 -0.32 -0.55 8.37 7.67 1ih0A12 LEU 136 HA -0.03 0.04 0.39 -0.75 4.35 3.99 1ih0A12 LEU 136 HB2 -0.03 0.17 0.16 -0.04 1.64 1.91 1ih0A12 LEU 136 HB3 -0.14 -0.00 0.06 -0.04 1.64 1.51 1ih0A12 LEU 136 HG 0.09 -0.03 0.03 -0.04 1.64 1.68 1ih0A12 LEU 136 HD13 0.05 0.01 0.00 -0.04 0.93 0.95 1ih0A12 LEU 136 HD23 -0.55 -0.02 -0.12 -0.04 0.89 0.16 1ih0A12 MET 137 H -0.10 0.73 -0.04 -0.55 8.47 8.50 1ih0A12 MET 137 HA -0.21 -0.05 0.25 -0.75 4.52 3.75 1ih0A12 MET 137 HB2 -0.08 -0.04 0.00 -0.04 2.15 1.99 1ih0A12 MET 137 HB3 -0.06 0.03 0.05 -0.04 2.03 2.01 1ih0A12 MET 137 HG2 -0.05 -0.06 -0.14 -0.04 2.63 2.34 1ih0A12 MET 137 HG3 -0.07 0.04 -0.42 -0.04 2.56 2.06 1ih0A12 MET 137 HE3 -0.04 -0.01 -0.21 -0.04 2.10 1.79 1ih0A12 LYS 138 H -0.06 0.69 -0.35 -0.55 8.42 8.14 1ih0A12 LYS 138 HA -0.04 -0.07 0.31 -0.75 4.32 3.77 1ih0A12 LYS 138 HB2 -0.03 0.34 0.21 -0.04 1.87 2.35 1ih0A12 LYS 138 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.74 1ih0A12 LYS 138 HG2 -0.02 -0.07 0.05 -0.04 1.46 1.38 1ih0A12 LYS 138 HG3 -0.01 -0.04 0.00 -0.04 1.46 1.37 1ih0A12 LYS 138 HD2 -0.00 0.02 -0.06 -0.04 1.69 1.61 1ih0A12 LYS 138 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.56 1ih0A12 LYS 138 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1ih0A12 LYS 138 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1ih0A12 ASP 139 H -0.06 0.42 -0.18 -0.55 8.40 8.04 1ih0A12 ASP 139 HA 0.02 0.05 0.48 -0.75 4.63 4.43 1ih0A12 ASP 139 HB2 0.18 0.04 0.03 -0.04 2.71 2.92 1ih0A12 ASP 139 HB3 0.20 -0.06 0.09 -0.04 2.70 2.89 1ih0A12 GLY 140 H -0.30 0.58 -0.14 -0.55 8.43 8.03 1ih0A12 GLY 140 HA2 -0.45 -0.01 0.38 -0.51 4.01 3.42 1ih0A12 GLY 140 HA3 -0.45 -0.04 0.25 -0.51 4.01 3.26 1ih0A12 ASP 141 H -0.10 0.48 -0.84 -0.55 8.40 7.39 1ih0A12 ASP 141 HA -0.04 0.10 0.94 -0.75 4.63 4.88 1ih0A12 ASP 141 HB2 -0.06 0.10 -0.04 -0.04 2.71 2.67 1ih0A12 ASP 141 HB3 -0.03 0.16 0.20 -0.04 2.70 2.98 1ih0A12 LYS 142 H -0.01 0.30 -0.29 -0.55 8.42 7.87 1ih0A12 LYS 142 HA 0.02 0.12 0.37 -0.75 4.32 4.07 1ih0A12 LYS 142 HB2 0.05 0.11 0.16 -0.04 1.87 2.15 1ih0A12 LYS 142 HB3 0.03 -0.09 -0.01 -0.04 1.79 1.68 1ih0A12 LYS 142 HG2 0.03 -0.03 0.00 -0.04 1.46 1.42 1ih0A12 LYS 142 HG3 0.03 0.04 0.13 -0.04 1.46 1.62 1ih0A12 LYS 142 HD2 0.06 0.08 0.08 -0.04 1.69 1.87 1ih0A12 LYS 142 HD3 0.05 -0.05 0.03 -0.04 1.68 1.66 1ih0A12 LYS 142 HE2 0.02 -0.03 0.01 -0.04 2.99 2.96 1ih0A12 LYS 142 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 1ih0A12 ASN 143 H 0.02 -0.06 -0.47 -0.55 8.53 7.47 1ih0A12 ASN 143 HA 0.02 0.15 0.55 -0.75 4.76 4.72 1ih0A12 ASN 143 HB2 0.03 -0.10 -0.02 -0.04 2.88 2.75 1ih0A12 ASN 143 HB3 0.02 0.06 -0.03 -0.04 2.79 2.80 1ih0A12 ASN 143 HD21 0.04 -0.03 -0.07 -0.04 7.03 6.93 1ih0A12 ASN 143 HD22 0.03 0.15 -0.12 -0.04 7.74 7.76 1ih0A12 ASN 144 H 0.00 -0.04 -0.15 -0.55 8.53 7.80 1ih0A12 ASN 144 HA -0.01 -0.05 0.40 -0.75 4.76 4.35 1ih0A12 ASN 144 HB2 -0.00 0.10 -0.21 -0.04 2.88 2.72 1ih0A12 ASN 144 HB3 -0.00 0.20 0.40 -0.04 2.79 3.36 1ih0A12 ASN 144 HD21 -0.01 0.09 0.02 -0.04 7.03 7.09 1ih0A12 ASN 144 HD22 -0.01 -0.06 0.00 -0.04 7.74 7.64 1ih0A12 ASP 145 H -0.00 -0.07 0.15 -0.55 8.40 7.94 1ih0A12 ASP 145 HA -0.01 0.31 0.86 -0.75 4.63 5.03 1ih0A12 ASP 145 HB2 0.00 -0.08 -0.05 -0.04 2.71 2.53 1ih0A12 ASP 145 HB3 -0.03 0.03 -0.00 -0.04 2.70 2.66 1ih0A12 GLY 146 H -0.01 -0.08 0.16 -0.55 8.43 7.96 1ih0A12 GLY 146 HA2 -0.01 0.00 0.30 -0.51 4.01 3.79 1ih0A12 GLY 146 HA3 -0.00 0.21 0.70 -0.51 4.01 4.41 1ih0A12 ARG 147 H 0.01 0.01 0.11 -0.55 8.46 8.04 1ih0A12 ARG 147 HA 0.04 0.17 0.54 -0.75 4.34 4.33 1ih0A12 ARG 147 HB2 0.18 0.03 -0.05 -0.04 1.90 2.02 1ih0A12 ARG 147 HB3 0.06 0.15 -0.27 -0.04 1.80 1.69 1ih0A12 ARG 147 HG2 0.01 -0.15 -0.38 -0.04 1.67 1.11 1ih0A12 ARG 147 HG3 0.15 -0.06 -0.49 -0.04 1.67 1.23 1ih0A12 ARG 147 HD2 -0.40 -0.02 -0.17 -0.04 3.22 2.59 1ih0A12 ARG 147 HD3 -0.05 0.06 -0.16 -0.04 3.22 3.02 1ih0A12 ILE 148 H 0.13 0.51 0.11 -0.55 8.25 8.45 1ih0A12 ILE 148 HA 0.07 0.16 0.98 -0.75 4.18 4.64 1ih0A12 ILE 148 HB -0.05 -0.11 0.05 -0.04 1.89 1.74 1ih0A12 ILE 148 HG12 -0.08 0.04 -0.29 -0.04 1.49 1.12 1ih0A12 ILE 148 HG13 -0.30 0.01 -0.17 -0.04 1.21 0.71 1ih0A12 ILE 148 HG23 -0.10 0.06 -0.05 -0.04 0.93 0.79 1ih0A12 ILE 148 HD13 -0.17 0.04 -0.22 -0.04 0.88 0.48 1ih0A12 ASP 149 H 0.21 0.11 0.18 -0.55 8.40 8.35 1ih0A12 ASP 149 HA 0.44 0.37 0.96 -0.75 4.63 5.64 1ih0A12 ASP 149 HB2 0.40 0.04 0.17 -0.04 2.71 3.27 1ih0A12 ASP 149 HB3 0.40 0.11 -0.06 -0.04 2.70 3.11 1ih0A12 TYR 150 H 0.30 0.27 0.16 -0.55 8.29 8.47 1ih0A12 TYR 150 HA 0.21 0.11 0.33 -0.75 4.56 4.46 1ih0A12 TYR 150 HB2 -0.04 0.06 0.19 -0.04 3.06 3.22 1ih0A12 TYR 150 HB3 0.04 0.03 0.03 -0.04 2.98 3.04 1ih0A12 TYR 150 HD2 -0.09 0.00 -0.01 -0.04 7.15 7.01 1ih0A12 TYR 150 HE2 -0.08 0.01 -0.02 -0.04 6.85 6.72 1ih0A12 ASP 151 H 0.24 0.09 -0.17 -0.55 8.40 8.01 1ih0A12 ASP 151 HA 0.10 0.11 0.36 -0.75 4.63 4.44 1ih0A12 ASP 151 HB2 0.12 -0.15 0.12 -0.04 2.71 2.76 1ih0A12 ASP 151 HB3 0.09 0.10 0.01 -0.04 2.70 2.86 1ih0A12 GLU 152 H 0.13 0.03 -0.05 -0.55 8.60 8.17 1ih0A12 GLU 152 HA 0.07 0.06 0.42 -0.75 4.29 4.09 1ih0A12 GLU 152 HB2 0.09 -0.17 0.21 -0.04 2.09 2.18 1ih0A12 GLU 152 HB3 0.01 0.21 0.13 -0.04 1.99 2.30 1ih0A12 GLU 152 HG2 0.05 0.04 0.08 -0.04 2.34 2.46 1ih0A12 GLU 152 HG3 0.08 -0.07 0.10 -0.04 2.34 2.41 1ih0A12 PHE 153 H 0.24 0.76 -0.21 -0.55 8.34 8.57 1ih0A12 PHE 153 HA -0.06 -0.01 0.34 -0.75 4.62 4.14 1ih0A12 PHE 153 HB2 0.02 -0.04 -0.18 -0.04 3.15 2.91 1ih0A12 PHE 153 HB3 0.08 -0.03 -0.09 -0.04 3.06 2.99 1ih0A12 PHE 153 HD2 -0.36 0.02 -0.32 -0.04 7.28 6.58 1ih0A12 PHE 153 HE2 -0.27 -0.00 -0.07 -0.04 7.38 6.99 1ih0A12 PHE 153 HZ -0.04 0.21 -0.37 -0.04 7.32 7.08 1ih0A12 LEU 154 H 0.11 0.87 -0.10 -0.55 8.37 8.70 1ih0A12 LEU 154 HA 0.03 -0.00 0.30 -0.75 4.35 3.92 1ih0A12 LEU 154 HB2 -0.05 0.18 0.23 -0.04 1.64 1.95 1ih0A12 LEU 154 HB3 -0.06 -0.06 -0.07 -0.04 1.64 1.42 1ih0A12 LEU 154 HG -0.82 0.00 0.04 -0.04 1.64 0.83 1ih0A12 LEU 154 HD13 -0.22 -0.04 -0.03 -0.04 0.93 0.61 1ih0A12 LEU 154 HD23 -0.21 -0.04 -0.01 -0.04 0.89 0.59 1ih0A12 GLU 155 H 0.04 0.48 -0.16 -0.55 8.60 8.41 1ih0A12 GLU 155 HA -0.01 0.04 0.35 -0.75 4.29 3.92 1ih0A12 GLU 155 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 1ih0A12 GLU 155 HB3 0.05 -0.07 0.20 -0.04 1.99 2.13 1ih0A12 GLU 155 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.27 1ih0A12 GLU 155 HG3 -0.04 0.07 -0.32 -0.04 2.34 2.01 1ih0A12 PHE 156 H 0.12 0.24 0.07 -0.55 8.34 8.22 1ih0A12 PHE 156 HA -0.08 -0.00 0.34 -0.75 4.62 4.12 1ih0A12 PHE 156 HB2 -0.11 0.01 0.14 -0.04 3.15 3.16 1ih0A12 PHE 156 HB3 -0.22 -0.00 0.00 -0.04 3.06 2.80 1ih0A12 PHE 156 HD2 -0.12 0.03 -0.19 -0.04 7.28 6.96 1ih0A12 PHE 156 HE2 -0.07 -0.02 -0.06 -0.04 7.38 7.19 1ih0A12 PHE 156 HZ -0.05 -0.02 -0.02 -0.04 7.32 7.18 1ih0A12 MET 157 H -0.05 0.25 -0.40 -0.55 8.47 7.72 1ih0A12 MET 157 HA -0.08 0.04 0.61 -0.75 4.52 4.34 1ih0A12 MET 157 HB2 -1.01 -0.09 0.16 -0.04 2.15 1.17 1ih0A12 MET 157 HB3 -0.38 -0.11 0.20 -0.04 2.03 1.69 1ih0A12 MET 157 HG2 -0.27 -0.04 -0.04 -0.04 2.63 2.24 1ih0A12 MET 157 HG3 -0.28 0.02 -0.08 -0.04 2.56 2.18 1ih0A12 MET 157 HE3 -0.02 0.01 -0.08 -0.04 2.10 1.97 1ih0A12 LYS 158 H -0.04 0.39 -0.43 -0.55 8.42 7.78 1ih0A12 LYS 158 HA 0.02 0.11 0.60 -0.75 4.32 4.30 1ih0A12 LYS 158 HB2 -0.02 -0.11 0.09 -0.04 1.87 1.79 1ih0A12 LYS 158 HB3 -0.03 0.26 0.18 -0.04 1.79 2.16 1ih0A12 LYS 158 HG2 -0.04 -0.08 0.06 -0.04 1.46 1.36 1ih0A12 LYS 158 HG3 -0.04 -0.09 0.09 -0.04 1.46 1.38 1ih0A12 LYS 158 HD2 -0.09 -0.13 0.04 -0.04 1.69 1.46 1ih0A12 LYS 158 HD3 -0.09 0.23 0.09 -0.04 1.68 1.87 1ih0A12 LYS 158 HE2 -0.26 -0.02 0.11 -0.04 2.99 2.78 1ih0A12 LYS 158 HE3 -0.12 0.01 0.09 -0.04 2.99 2.93 1ih0A12 GLY 159 H 0.08 0.42 0.00 -0.55 8.43 8.38 1ih0A12 GLY 159 HA2 0.07 -0.01 0.26 -0.51 4.01 3.82 1ih0A12 GLY 159 HA3 0.04 -0.10 0.30 -0.51 4.01 3.74 1ih0A12 VAL 160 H 0.06 0.12 -0.17 -0.55 8.24 7.71 1ih0A12 VAL 160 HA 0.02 0.21 0.83 -0.75 4.13 4.43 1ih0A12 VAL 160 HB 0.02 -0.03 -0.02 -0.04 2.12 2.04 1ih0A12 VAL 160 HG13 -0.02 0.08 -0.17 -0.04 0.97 0.82 1ih0A12 VAL 160 HG23 0.00 -0.00 -0.17 -0.04 0.95 0.74 1ih0A12 GLU 161 H 0.02 0.15 0.02 -0.55 8.60 8.25 1ih0A12 GLU 161 HA 0.03 0.05 0.17 -0.75 4.29 3.78 1ih0A12 GLU 161 HB2 0.04 -0.02 -0.10 -0.04 2.09 1.97 1ih0A12 GLU 161 HB3 0.07 0.12 -0.14 -0.04 1.99 2.00 1ih0A12 GLU 161 HG2 0.05 0.04 -0.01 -0.04 2.34 2.38 1ih0A12 GLU 161 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36