============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 5 0.840 29.214 48.693 44.922 -99.200 -91.000 TYR 13 0.840 47.157 46.567 42.648 -99.200 -91.000 PHE 24 1.000 48.376 43.767 34.168 -99.200 -91.000 HIS 33 0.900 52.343 43.475 31.277 -99.200 -91.000 HIS 37 0.900 57.263 45.828 30.353 -99.200 -91.000 PHE 43 1.000 57.668 30.922 38.556 -99.200 -91.000 PHE 52 1.000 58.388 26.345 31.353 -99.200 -91.000 HIS 57 0.900 51.681 29.684 30.997 -99.200 -91.000 HIS 61 0.900 58.030 21.502 30.356 -99.200 -91.000 HIS 65 0.900 59.536 16.583 31.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f2iL1 ASN 6093 HA 0.02 -0.07 0.24 -0.75 4.76 4.20 1f2iL1 ASN 6093 HB2 0.02 0.07 0.07 -0.04 2.88 2.99 1f2iL1 ASN 6093 HB3 0.03 0.01 0.11 -0.04 2.79 2.90 1f2iL1 ASN 6093 HD21 0.01 0.03 -0.00 -0.04 7.03 7.03 1f2iL1 ASN 6093 HD22 0.01 0.05 0.02 -0.04 7.74 7.78 1f2iL1 LEU 6094 H 0.02 0.16 0.09 -0.55 8.37 8.09 1f2iL1 LEU 6094 HA 0.07 0.11 0.34 -0.75 4.35 4.12 1f2iL1 LEU 6094 HB2 -0.04 0.02 0.11 -0.04 1.64 1.70 1f2iL1 LEU 6094 HB3 -0.00 -0.01 0.06 -0.04 1.64 1.64 1f2iL1 LEU 6094 HG -0.01 0.02 0.00 -0.04 1.64 1.62 1f2iL1 LEU 6094 HD13 -0.16 0.00 0.05 -0.04 0.93 0.79 1f2iL1 LEU 6094 HD23 -0.05 0.00 0.00 -0.04 0.89 0.81 1f2iL1 LEU 6095 H 0.04 0.03 -0.53 -0.55 8.37 7.36 1f2iL1 LEU 6095 HA 0.04 0.14 0.59 -0.75 4.35 4.37 1f2iL1 LEU 6095 HB2 0.02 0.00 0.00 -0.04 1.64 1.63 1f2iL1 LEU 6095 HB3 0.02 0.04 0.04 -0.04 1.64 1.70 1f2iL1 LEU 6095 HG 0.02 -0.09 -0.02 -0.04 1.64 1.50 1f2iL1 LEU 6095 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1f2iL1 LEU 6095 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 1f2iL1 ASN 6096 H 0.06 0.34 -0.17 -0.55 8.53 8.21 1f2iL1 ASN 6096 HA 0.03 0.15 0.67 -0.75 4.76 4.84 1f2iL1 ASN 6096 HB2 0.04 0.12 0.08 -0.04 2.88 3.07 1f2iL1 ASN 6096 HB3 0.01 -0.03 0.17 -0.04 2.79 2.90 1f2iL1 ASN 6096 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1f2iL1 ASN 6096 HD22 0.02 0.05 0.02 -0.04 7.74 7.79 1f2iL1 TYR 6097 H 0.15 0.19 -0.68 -0.55 8.29 7.40 1f2iL1 TYR 6097 HA 0.00 0.12 0.66 -0.75 4.56 4.59 1f2iL1 TYR 6097 HB2 0.00 -0.05 0.01 -0.04 3.06 2.99 1f2iL1 TYR 6097 HB3 0.00 0.09 0.04 -0.04 2.98 3.07 1f2iL1 TYR 6097 HD2 0.00 -0.00 -0.20 -0.04 7.15 6.91 1f2iL1 TYR 6097 HE2 0.00 -0.05 -0.10 -0.04 6.85 6.66 1f2iL1 VAL 6098 H -0.76 0.29 0.16 -0.55 8.24 7.39 1f2iL1 VAL 6098 HA -0.08 0.12 0.71 -0.75 4.13 4.13 1f2iL1 VAL 6098 HB -0.10 0.01 -0.05 -0.04 2.12 1.94 1f2iL1 VAL 6098 HG13 -0.05 0.01 -0.21 -0.04 0.97 0.68 1f2iL1 VAL 6098 HG23 -0.17 -0.00 -0.05 -0.04 0.95 0.68 1f2iL1 VAL 6099 H -0.02 0.12 0.07 -0.55 8.24 7.85 1f2iL1 VAL 6099 HA -0.01 0.09 0.45 -0.75 4.13 3.91 1f2iL1 VAL 6099 HB 0.03 -0.03 0.13 -0.04 2.12 2.20 1f2iL1 VAL 6099 HG13 0.07 0.03 -0.05 -0.04 0.97 0.98 1f2iL1 VAL 6099 HG23 0.15 -0.00 0.05 -0.04 0.95 1.10 1f2iL1 PRO 6100 HA -0.07 -0.01 0.40 -0.51 4.44 4.25 1f2iL1 PRO 6100 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.25 1f2iL1 PRO 6100 HB3 -0.03 0.03 0.03 -0.04 2.02 2.01 1f2iL1 PRO 6100 HG2 0.01 0.00 0.10 -0.04 2.03 2.10 1f2iL1 PRO 6100 HG3 -0.09 0.07 0.13 -0.04 2.03 2.10 1f2iL1 PRO 6100 HD2 0.05 0.02 0.24 -0.04 3.68 3.94 1f2iL1 PRO 6100 HD3 -0.26 0.33 0.37 -0.04 3.65 4.05 1f2iL1 LYS 6101 H -0.03 0.11 0.13 -0.55 8.42 8.08 1f2iL1 LYS 6101 HA 0.00 0.11 0.58 -0.75 4.32 4.25 1f2iL1 LYS 6101 HB2 -0.01 0.02 0.13 -0.04 1.87 1.98 1f2iL1 LYS 6101 HB3 -0.02 -0.03 0.22 -0.04 1.79 1.92 1f2iL1 LYS 6101 HG2 -0.01 0.00 -0.11 -0.04 1.46 1.31 1f2iL1 LYS 6101 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 1f2iL1 LYS 6101 HD2 -0.01 0.00 0.05 -0.04 1.69 1.69 1f2iL1 LYS 6101 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.61 1f2iL1 LYS 6101 HE2 -0.00 0.02 0.03 -0.04 2.99 2.99 1f2iL1 LYS 6101 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1f2iL1 MET 6102 H -0.00 0.38 0.25 -0.55 8.47 8.55 1f2iL1 MET 6102 HA -0.02 0.13 0.70 -0.75 4.52 4.57 1f2iL1 MET 6102 HB2 -0.03 -0.04 -0.01 -0.04 2.15 2.03 1f2iL1 MET 6102 HB3 -0.02 0.00 -0.08 -0.04 2.03 1.90 1f2iL1 MET 6102 HG2 -0.01 0.19 0.09 -0.04 2.63 2.87 1f2iL1 MET 6102 HG3 -0.03 -0.03 -0.14 -0.04 2.56 2.32 1f2iL1 MET 6102 HE3 -0.06 -0.01 -0.07 -0.04 2.10 1.92 1f2iL1 ARG 6103 H -0.03 0.17 -0.06 -0.55 8.46 7.98 1f2iL1 ARG 6103 HA 0.02 0.25 0.63 -0.75 4.34 4.49 1f2iL1 ARG 6103 HB2 -0.05 0.01 -0.01 -0.04 1.90 1.80 1f2iL1 ARG 6103 HB3 -0.05 -0.10 -0.55 -0.04 1.80 1.07 1f2iL1 ARG 6103 HG2 -0.03 0.01 -0.67 -0.04 1.67 0.95 1f2iL1 ARG 6103 HG3 -0.05 0.01 -0.14 -0.04 1.67 1.46 1f2iL1 ARG 6103 HD2 -0.14 -0.03 -0.08 -0.04 3.22 2.92 1f2iL1 ARG 6103 HD3 -0.12 0.06 -0.27 -0.04 3.22 2.86 1f2iL1 PRO 6104 HA -0.14 0.06 0.37 -0.51 4.44 4.22 1f2iL1 PRO 6104 HB2 -0.89 -0.00 -0.03 -0.04 2.28 1.32 1f2iL1 PRO 6104 HB3 -0.28 0.01 0.05 -0.04 2.02 1.75 1f2iL1 PRO 6104 HG2 -0.25 0.06 0.07 -0.04 2.03 1.86 1f2iL1 PRO 6104 HG3 -0.13 0.01 -0.01 -0.04 2.03 1.87 1f2iL1 PRO 6104 HD2 0.02 0.23 0.24 -0.04 3.68 4.12 1f2iL1 PRO 6104 HD3 -0.03 0.34 -0.42 -0.04 3.65 3.51 1f2iL1 TYR 6105 H -0.02 0.37 -0.10 -0.55 8.29 7.98 1f2iL1 TYR 6105 HA 0.07 0.12 0.60 -0.75 4.56 4.59 1f2iL1 TYR 6105 HB2 0.16 0.07 0.08 -0.04 3.06 3.32 1f2iL1 TYR 6105 HB3 0.11 -0.04 0.03 -0.04 2.98 3.04 1f2iL1 TYR 6105 HD2 0.06 0.11 -0.31 -0.04 7.15 6.96 1f2iL1 TYR 6105 HE2 0.03 0.08 -0.02 -0.04 6.85 6.90 1f2iL1 ALA 6106 H 0.10 0.31 0.26 -0.55 8.40 8.52 1f2iL1 ALA 6106 HA 0.08 0.13 1.03 -0.75 4.34 4.83 1f2iL1 ALA 6106 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 1f2iL1 CYS 6107 H 0.12 0.44 0.26 -0.55 8.50 8.78 1f2iL1 CYS 6107 HA 0.19 0.10 0.53 -0.75 4.58 4.66 1f2iL1 CYS 6107 HB2 0.37 -0.00 0.07 -0.04 2.97 3.36 1f2iL1 CYS 6107 HB3 0.20 0.06 0.17 -0.04 2.97 3.36 1f2iL1 PRO 6108 HA 0.04 0.14 0.39 -0.51 4.44 4.49 1f2iL1 PRO 6108 HB2 0.02 -0.00 0.15 -0.04 2.28 2.41 1f2iL1 PRO 6108 HB3 0.04 0.03 0.13 -0.04 2.02 2.19 1f2iL1 PRO 6108 HG2 0.05 0.00 -0.02 -0.04 2.03 2.02 1f2iL1 PRO 6108 HG3 0.06 0.02 0.07 -0.04 2.03 2.14 1f2iL1 PRO 6108 HD2 0.14 0.03 0.19 -0.04 3.68 4.00 1f2iL1 PRO 6108 HD3 0.11 0.19 0.22 -0.04 3.65 4.13 1f2iL1 VAL 6109 H 0.04 -0.01 -1.03 -0.55 8.24 6.68 1f2iL1 VAL 6109 HA -0.08 0.09 0.70 -0.75 4.13 4.08 1f2iL1 VAL 6109 HB -0.07 0.02 0.04 -0.04 2.12 2.07 1f2iL1 VAL 6109 HG13 -0.18 -0.18 -0.20 -0.04 0.97 0.36 1f2iL1 VAL 6109 HG23 -0.73 0.01 -0.02 -0.04 0.95 0.16 1f2iL1 GLU 6110 H -0.05 0.11 0.18 -0.55 8.60 8.30 1f2iL1 GLU 6110 HA -0.01 0.14 0.40 -0.75 4.29 4.06 1f2iL1 GLU 6110 HB2 -0.01 0.05 0.03 -0.04 2.09 2.11 1f2iL1 GLU 6110 HB3 -0.02 0.06 0.14 -0.04 1.99 2.13 1f2iL1 GLU 6110 HG2 -0.05 0.00 0.22 -0.04 2.34 2.47 1f2iL1 GLU 6110 HG3 -0.04 -0.41 0.19 -0.04 2.34 2.05 1f2iL1 SER 6111 H -0.03 0.05 0.03 -0.55 8.46 7.97 1f2iL1 SER 6111 HA 0.00 0.13 0.41 -0.75 4.49 4.29 1f2iL1 SER 6111 HB2 0.02 0.02 0.09 -0.04 3.95 4.04 1f2iL1 SER 6111 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.97 1f2iL1 CYS 6112 H -0.00 0.04 -0.72 -0.55 8.50 7.27 1f2iL1 CYS 6112 HA 0.08 0.11 0.75 -0.75 4.58 4.77 1f2iL1 CYS 6112 HB2 0.10 -0.08 -0.03 -0.04 2.97 2.91 1f2iL1 CYS 6112 HB3 0.12 0.05 0.05 -0.04 2.97 3.15 1f2iL1 ASP 6113 H 0.04 0.18 0.08 -0.55 8.40 8.15 1f2iL1 ASP 6113 HA -0.00 0.20 0.72 -0.75 4.63 4.79 1f2iL1 ASP 6113 HB2 0.00 -0.03 0.22 -0.04 2.71 2.86 1f2iL1 ASP 6113 HB3 -0.02 -0.02 0.16 -0.04 2.70 2.78 1f2iL1 ARG 6114 H -0.01 0.39 -0.19 -0.55 8.46 8.09 1f2iL1 ARG 6114 HA -0.22 0.17 0.89 -0.75 4.34 4.42 1f2iL1 ARG 6114 HB2 -0.01 -0.05 -0.20 -0.04 1.90 1.59 1f2iL1 ARG 6114 HB3 -0.10 -0.05 -0.01 -0.04 1.80 1.59 1f2iL1 ARG 6114 HG2 -0.76 -0.04 -0.08 -0.04 1.67 0.76 1f2iL1 ARG 6114 HG3 -0.72 0.02 0.02 -0.04 1.67 0.96 1f2iL1 ARG 6114 HD2 -0.10 0.11 -0.00 -0.04 3.22 3.19 1f2iL1 ARG 6114 HD3 0.04 -0.03 -0.05 -0.04 3.22 3.13 1f2iL1 ARG 6115 H -0.46 0.27 0.16 -0.55 8.46 7.88 1f2iL1 ARG 6115 HA -0.13 0.20 0.86 -0.75 4.34 4.52 1f2iL1 ARG 6115 HB2 -0.14 -0.05 -0.04 -0.04 1.90 1.62 1f2iL1 ARG 6115 HB3 -0.07 0.15 -0.14 -0.04 1.80 1.69 1f2iL1 ARG 6115 HG2 -0.04 0.07 -0.14 -0.04 1.67 1.52 1f2iL1 ARG 6115 HG3 -0.09 -0.11 -0.45 -0.04 1.67 0.98 1f2iL1 ARG 6115 HD2 -0.04 -0.03 -0.08 -0.04 3.22 3.02 1f2iL1 ARG 6115 HD3 -0.05 -0.06 -0.06 -0.04 3.22 3.01 1f2iL1 PHE 6116 H 0.17 0.94 0.19 -0.55 8.34 9.09 1f2iL1 PHE 6116 HA 0.02 0.19 1.05 -0.75 4.62 5.13 1f2iL1 PHE 6116 HB2 0.08 0.12 0.08 -0.04 3.15 3.40 1f2iL1 PHE 6116 HB3 0.03 -0.22 0.07 -0.04 3.06 2.91 1f2iL1 PHE 6116 HD2 0.00 0.08 -0.08 -0.04 7.28 7.24 1f2iL1 PHE 6116 HE2 -0.18 0.01 -0.11 -0.04 7.38 7.05 1f2iL1 PHE 6116 HZ -0.76 0.01 -0.08 -0.04 7.32 6.45 1f2iL1 SER 6117 H 0.19 0.14 0.18 -0.55 8.46 8.43 1f2iL1 SER 6117 HA 0.15 0.27 0.62 -0.75 4.49 4.77 1f2iL1 SER 6117 HB2 0.10 -0.07 0.16 -0.04 3.95 4.11 1f2iL1 SER 6117 HB3 0.10 -0.01 0.04 -0.04 3.93 4.01 1f2iL1 ARG 6118 H 0.20 0.02 -0.08 -0.55 8.46 8.05 1f2iL1 ARG 6118 HA 0.08 0.32 0.97 -0.75 4.34 4.95 1f2iL1 ARG 6118 HB2 0.01 -0.01 0.04 -0.04 1.90 1.90 1f2iL1 ARG 6118 HB3 -0.08 -0.21 0.05 -0.04 1.80 1.52 1f2iL1 ARG 6118 HG2 0.01 0.03 0.05 -0.04 1.67 1.71 1f2iL1 ARG 6118 HG3 0.06 0.13 -0.24 -0.04 1.67 1.58 1f2iL1 ARG 6118 HD2 0.03 0.09 -0.04 -0.04 3.22 3.26 1f2iL1 ARG 6118 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 1f2iL1 SER 6119 H -0.41 0.23 0.19 -0.55 8.46 7.92 1f2iL1 SER 6119 HA -0.78 0.19 0.60 -0.75 4.49 3.75 1f2iL1 SER 6119 HB2 -0.88 0.09 0.12 -0.04 3.95 3.23 1f2iL1 SER 6119 HB3 -0.30 0.00 0.11 -0.04 3.93 3.69 1f2iL1 ASP 6120 H -0.17 0.13 0.04 -0.55 8.40 7.85 1f2iL1 ASP 6120 HA -0.11 0.14 0.43 -0.75 4.63 4.34 1f2iL1 ASP 6120 HB2 -0.07 0.05 0.10 -0.04 2.71 2.74 1f2iL1 ASP 6120 HB3 -0.08 0.06 0.10 -0.04 2.70 2.74 1f2iL1 GLU 6121 H -0.17 0.03 -0.84 -0.55 8.60 7.08 1f2iL1 GLU 6121 HA -0.21 0.13 0.52 -0.75 4.29 3.97 1f2iL1 GLU 6121 HB2 -0.06 0.08 0.04 -0.04 2.09 2.10 1f2iL1 GLU 6121 HB3 -0.35 0.07 -0.06 -0.04 1.99 1.61 1f2iL1 GLU 6121 HG2 -0.03 0.07 0.01 -0.04 2.34 2.35 1f2iL1 GLU 6121 HG3 -0.04 -0.05 -0.07 -0.04 2.34 2.14 1f2iL1 LEU 6122 H -0.25 0.25 -0.15 -0.55 8.37 7.67 1f2iL1 LEU 6122 HA -0.64 0.08 0.42 -0.75 4.35 3.46 1f2iL1 LEU 6122 HB2 0.15 0.09 0.03 -0.04 1.64 1.87 1f2iL1 LEU 6122 HB3 -0.05 0.07 0.09 -0.04 1.64 1.72 1f2iL1 LEU 6122 HG 0.09 -0.04 -0.26 -0.04 1.64 1.39 1f2iL1 LEU 6122 HD13 0.35 -0.01 -0.17 -0.04 0.93 1.05 1f2iL1 LEU 6122 HD23 0.19 0.01 -0.22 -0.04 0.89 0.82 1f2iL1 THR 6123 H -0.14 0.35 -0.19 -0.55 8.28 7.75 1f2iL1 THR 6123 HA -0.02 0.11 0.45 -0.75 4.39 4.17 1f2iL1 THR 6123 HB -0.06 0.02 0.04 -0.04 4.32 4.28 1f2iL1 THR 6123 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.16 1f2iL1 ARG 6124 H -0.13 0.23 -0.42 -0.55 8.46 7.59 1f2iL1 ARG 6124 HA -0.01 0.14 0.53 -0.75 4.34 4.24 1f2iL1 ARG 6124 HB2 -0.11 0.10 0.11 -0.04 1.90 1.96 1f2iL1 ARG 6124 HB3 -0.03 -0.02 -0.01 -0.04 1.80 1.70 1f2iL1 ARG 6124 HG2 -0.00 -0.03 0.06 -0.04 1.67 1.66 1f2iL1 ARG 6124 HG3 -0.06 0.20 0.11 -0.04 1.67 1.86 1f2iL1 ARG 6124 HD2 -0.07 -0.09 0.03 -0.04 3.22 3.04 1f2iL1 ARG 6124 HD3 -0.08 -0.04 0.03 -0.04 3.22 3.10 1f2iL1 HIS 6125 H -0.13 0.34 -0.16 -0.55 8.41 7.91 1f2iL1 HIS 6125 HA -0.06 0.08 0.43 -0.75 4.63 4.33 1f2iL1 HIS 6125 HB2 -0.18 0.01 0.08 -0.04 3.26 3.14 1f2iL1 HIS 6125 HB3 -0.35 0.08 0.10 -0.04 3.20 2.98 1f2iL1 HIS 6125 HD2 0.27 0.02 -0.23 -0.04 6.97 6.99 1f2iL1 HIS 6125 HE1 0.10 0.02 -0.02 -0.04 7.75 7.81 1f2iL1 ILE 6126 H 0.00 0.29 -0.55 -0.55 8.25 7.45 1f2iL1 ILE 6126 HA 0.10 0.07 0.62 -0.75 4.18 4.21 1f2iL1 ILE 6126 HB 0.03 0.12 0.06 -0.04 1.89 2.07 1f2iL1 ILE 6126 HG12 0.19 -0.09 0.04 -0.04 1.49 1.58 1f2iL1 ILE 6126 HG13 0.15 0.24 0.05 -0.04 1.21 1.61 1f2iL1 ILE 6126 HG23 0.08 -0.02 0.03 -0.04 0.93 0.97 1f2iL1 ILE 6126 HD13 0.07 -0.03 -0.09 -0.04 0.88 0.79 1f2iL1 ARG 6127 H -0.06 0.38 -0.47 -0.55 8.46 7.76 1f2iL1 ARG 6127 HA -0.03 -0.00 0.52 -0.75 4.34 4.07 1f2iL1 ARG 6127 HB2 -0.02 0.30 0.18 -0.04 1.90 2.32 1f2iL1 ARG 6127 HB3 -0.02 0.08 0.09 -0.04 1.80 1.91 1f2iL1 ARG 6127 HG2 -0.03 -0.09 0.03 -0.04 1.67 1.54 1f2iL1 ARG 6127 HG3 -0.02 0.17 0.11 -0.04 1.67 1.89 1f2iL1 ARG 6127 HD2 -0.04 0.02 -0.05 -0.04 3.22 3.10 1f2iL1 ARG 6127 HD3 -0.07 -0.08 0.01 -0.04 3.22 3.04 1f2iL1 ILE 6128 H -0.24 0.22 -0.74 -0.55 8.25 6.94 1f2iL1 ILE 6128 HA -0.13 0.16 0.57 -0.75 4.18 4.02 1f2iL1 ILE 6128 HB -0.65 0.28 0.11 -0.04 1.89 1.59 1f2iL1 ILE 6128 HG12 -0.11 -0.00 0.01 -0.04 1.49 1.35 1f2iL1 ILE 6128 HG13 -0.15 0.01 -0.05 -0.04 1.21 0.98 1f2iL1 ILE 6128 HG23 -0.31 -0.01 -0.15 -0.04 0.93 0.42 1f2iL1 ILE 6128 HD13 -0.14 -0.01 0.02 -0.04 0.88 0.70 1f2iL1 HIS 6129 H -0.19 0.21 -0.16 -0.55 8.41 7.72 1f2iL1 HIS 6129 HA -0.03 0.15 0.62 -0.75 4.63 4.61 1f2iL1 HIS 6129 HB2 -0.02 0.11 0.13 -0.04 3.26 3.44 1f2iL1 HIS 6129 HB3 -0.01 -0.01 0.04 -0.04 3.20 3.19 1f2iL1 HIS 6129 HD2 -0.01 0.05 -0.02 -0.04 6.97 6.94 1f2iL1 HIS 6129 HE1 0.23 -0.02 -0.03 -0.04 7.75 7.89 1f2iL1 THR 6130 H 0.02 0.23 -0.10 -0.55 8.28 7.88 1f2iL1 THR 6130 HA 0.02 0.17 0.63 -0.75 4.39 4.46 1f2iL1 THR 6130 HB -0.00 0.01 0.14 -0.04 4.32 4.42 1f2iL1 THR 6130 HG23 0.03 0.03 0.02 -0.04 1.22 1.26 1f2iL1 GLY 6131 H -0.02 0.04 -0.81 -0.55 8.43 7.08 1f2iL1 GLY 6131 HA2 -0.03 0.06 0.26 -0.51 4.01 3.79 1f2iL1 GLY 6131 HA3 -0.02 0.01 0.25 -0.51 4.01 3.74 1f2iL1 GLN 6132 H -0.02 -0.19 -0.97 -0.55 8.47 6.74 1f2iL1 GLN 6132 HA -0.04 0.02 0.24 -0.75 4.36 3.82 1f2iL1 GLN 6132 HB2 -0.03 -0.04 0.04 -0.04 2.15 2.07 1f2iL1 GLN 6132 HB3 -0.05 -0.01 -0.03 -0.04 2.02 1.89 1f2iL1 GLN 6132 HG2 -0.09 -0.05 -0.02 -0.04 2.40 2.20 1f2iL1 GLN 6132 HG3 -0.05 0.03 0.02 -0.04 2.39 2.35 1f2iL1 GLN 6132 HE21 -0.06 -0.01 -0.00 -0.04 6.97 6.85 1f2iL1 GLN 6132 HE22 -0.10 -0.01 -0.01 -0.04 7.69 7.54 1f2iL1 LYS 6133 H -0.07 0.09 -0.07 -0.55 8.42 7.83 1f2iL1 LYS 6133 HA -0.01 0.10 0.36 -0.75 4.32 4.03 1f2iL1 LYS 6133 HB2 -0.05 0.01 -0.08 -0.04 1.87 1.71 1f2iL1 LYS 6133 HB3 -0.04 -0.14 -0.11 -0.04 1.79 1.46 1f2iL1 LYS 6133 HG2 0.01 -0.27 -0.30 -0.04 1.46 0.85 1f2iL1 LYS 6133 HG3 -0.00 0.43 -0.15 -0.04 1.46 1.70 1f2iL1 LYS 6133 HD2 -0.04 0.21 -0.10 -0.04 1.69 1.72 1f2iL1 LYS 6133 HD3 -0.07 -0.07 -0.12 -0.04 1.68 1.38 1f2iL1 LYS 6133 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1f2iL1 LYS 6133 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 1f2iL1 PRO 6134 HA -0.22 0.06 0.44 -0.51 4.44 4.21 1f2iL1 PRO 6134 HB2 -1.28 -0.02 -0.02 -0.04 2.28 0.93 1f2iL1 PRO 6134 HB3 -0.39 0.01 0.08 -0.04 2.02 1.68 1f2iL1 PRO 6134 HG2 -0.37 0.04 0.04 -0.04 2.03 1.71 1f2iL1 PRO 6134 HG3 -0.22 0.00 0.04 -0.04 2.03 1.82 1f2iL1 PRO 6134 HD2 -0.25 0.20 0.16 -0.04 3.68 3.75 1f2iL1 PRO 6134 HD3 -0.12 0.08 -0.18 -0.04 3.65 3.39 1f2iL1 PHE 6135 H -0.30 0.40 -0.14 -0.55 8.34 7.75 1f2iL1 PHE 6135 HA 0.07 0.12 0.66 -0.75 4.62 4.72 1f2iL1 PHE 6135 HB2 0.18 -0.04 -0.09 -0.04 3.15 3.16 1f2iL1 PHE 6135 HB3 0.09 0.01 -0.10 -0.04 3.06 3.02 1f2iL1 PHE 6135 HD2 0.05 0.05 -0.41 -0.04 7.28 6.93 1f2iL1 PHE 6135 HE2 -0.01 0.11 -0.05 -0.04 7.38 7.40 1f2iL1 PHE 6135 HZ -0.02 0.03 -0.02 -0.04 7.32 7.28 1f2iL1 GLN 6136 H 0.17 0.22 0.19 -0.55 8.47 8.50 1f2iL1 GLN 6136 HA 0.14 0.28 0.70 -0.75 4.36 4.73 1f2iL1 GLN 6136 HB2 0.04 0.07 -0.14 -0.04 2.15 2.08 1f2iL1 GLN 6136 HB3 0.07 -0.03 0.05 -0.04 2.02 2.07 1f2iL1 GLN 6136 HG2 0.07 -0.03 -0.49 -0.04 2.40 1.90 1f2iL1 GLN 6136 HG3 0.05 0.08 -0.33 -0.04 2.39 2.14 1f2iL1 GLN 6136 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.87 1f2iL1 GLN 6136 HE22 0.02 0.00 -0.04 -0.04 7.69 7.64 1f2iL1 CYS 6137 H 0.26 0.70 0.10 -0.55 8.50 9.00 1f2iL1 CYS 6137 HA 0.22 0.07 0.55 -0.75 4.58 4.66 1f2iL1 CYS 6137 HB2 0.57 0.15 0.13 -0.04 2.97 3.77 1f2iL1 CYS 6137 HB3 0.34 -0.13 0.25 -0.04 2.97 3.39 1f2iL1 ARG 6138 H 0.11 0.21 0.21 -0.55 8.46 8.44 1f2iL1 ARG 6138 HA 0.06 0.12 0.33 -0.75 4.34 4.09 1f2iL1 ARG 6138 HB2 0.04 0.04 0.13 -0.04 1.90 2.06 1f2iL1 ARG 6138 HB3 0.06 0.04 0.15 -0.04 1.80 2.00 1f2iL1 ARG 6138 HG2 0.05 -0.09 0.02 -0.04 1.67 1.62 1f2iL1 ARG 6138 HG3 0.03 0.05 -0.25 -0.04 1.67 1.46 1f2iL1 ARG 6138 HD2 0.04 0.00 0.03 -0.04 3.22 3.25 1f2iL1 ARG 6138 HD3 0.03 0.00 -0.00 -0.04 3.22 3.21 1f2iL1 ILE 6139 H 0.10 -0.12 -0.54 -0.55 8.25 7.14 1f2iL1 ILE 6139 HA -0.01 0.26 0.84 -0.75 4.18 4.52 1f2iL1 ILE 6139 HB 0.05 -0.09 0.07 -0.04 1.89 1.88 1f2iL1 ILE 6139 HG12 -0.01 0.07 -0.04 -0.04 1.49 1.47 1f2iL1 ILE 6139 HG13 0.03 -0.09 -0.11 -0.04 1.21 1.00 1f2iL1 ILE 6139 HG23 -0.29 0.02 -0.18 -0.04 0.93 0.43 1f2iL1 ILE 6139 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 1f2iL1 CYS 6140 H 0.13 -0.06 0.03 -0.55 8.50 8.05 1f2iL1 CYS 6140 HA -0.00 0.31 0.96 -0.75 4.58 5.09 1f2iL1 CYS 6140 HB2 0.09 0.06 0.11 -0.04 2.97 3.18 1f2iL1 CYS 6140 HB3 0.07 -0.02 -0.00 -0.04 2.97 2.97 1f2iL1 MET 6141 H 0.10 0.43 0.05 -0.55 8.47 8.51 1f2iL1 MET 6141 HA 0.05 0.10 0.22 -0.75 4.52 4.14 1f2iL1 MET 6141 HB2 0.02 0.27 0.32 -0.04 2.15 2.72 1f2iL1 MET 6141 HB3 0.01 -0.06 0.14 -0.04 2.03 2.07 1f2iL1 MET 6141 HG2 0.02 0.01 -0.33 -0.04 2.63 2.30 1f2iL1 MET 6141 HG3 0.01 0.07 -0.41 -0.04 2.56 2.20 1f2iL1 MET 6141 HE3 0.01 -0.00 -0.06 -0.04 2.10 2.01 1f2iL1 ARG 6142 H 0.12 -0.04 -0.22 -0.55 8.46 7.76 1f2iL1 ARG 6142 HA -0.12 0.11 0.55 -0.75 4.34 4.12 1f2iL1 ARG 6142 HB2 0.01 -0.02 0.05 -0.04 1.90 1.91 1f2iL1 ARG 6142 HB3 -0.19 -0.07 0.06 -0.04 1.80 1.56 1f2iL1 ARG 6142 HG2 -0.56 0.17 0.02 -0.04 1.67 1.26 1f2iL1 ARG 6142 HG3 -0.19 0.01 0.05 -0.04 1.67 1.50 1f2iL1 ARG 6142 HD2 -0.10 -0.01 0.00 -0.04 3.22 3.06 1f2iL1 ARG 6142 HD3 -0.39 -0.04 -0.02 -0.04 3.22 2.73 1f2iL1 ASN 6143 H -0.21 0.11 0.22 -0.55 8.53 8.10 1f2iL1 ASN 6143 HA -0.03 0.18 0.67 -0.75 4.76 4.82 1f2iL1 ASN 6143 HB2 -0.13 -0.06 0.03 -0.04 2.88 2.67 1f2iL1 ASN 6143 HB3 -0.06 0.25 0.03 -0.04 2.79 2.97 1f2iL1 ASN 6143 HD21 -0.05 0.04 0.07 -0.04 7.03 7.04 1f2iL1 ASN 6143 HD22 -0.10 -0.09 0.14 -0.04 7.74 7.64 1f2iL1 PHE 6144 H 0.14 0.45 0.14 -0.55 8.34 8.52 1f2iL1 PHE 6144 HA 0.06 0.13 0.78 -0.75 4.62 4.83 1f2iL1 PHE 6144 HB2 0.22 0.01 -0.03 -0.04 3.15 3.31 1f2iL1 PHE 6144 HB3 0.17 -0.13 0.05 -0.04 3.06 3.11 1f2iL1 PHE 6144 HD2 0.08 -0.02 -0.11 -0.04 7.28 7.19 1f2iL1 PHE 6144 HE2 -0.03 -0.04 -0.06 -0.04 7.38 7.20 1f2iL1 PHE 6144 HZ -0.92 -0.02 -0.06 -0.04 7.32 6.28 1f2iL1 SER 6145 H 0.27 0.16 0.18 -0.55 8.46 8.52 1f2iL1 SER 6145 HA 0.10 0.20 0.62 -0.75 4.49 4.66 1f2iL1 SER 6145 HB2 0.07 0.05 0.05 -0.04 3.95 4.08 1f2iL1 SER 6145 HB3 0.08 0.15 0.12 -0.04 3.93 4.24 1f2iL1 ARG 6146 H 0.31 0.10 -0.01 -0.55 8.46 8.31 1f2iL1 ARG 6146 HA 0.25 0.25 0.88 -0.75 4.34 4.96 1f2iL1 ARG 6146 HB2 -0.16 -0.01 0.05 -0.04 1.90 1.73 1f2iL1 ARG 6146 HB3 -0.27 -0.15 0.06 -0.04 1.80 1.39 1f2iL1 ARG 6146 HG2 -0.02 0.03 0.01 -0.04 1.67 1.65 1f2iL1 ARG 6146 HG3 0.07 0.11 -0.53 -0.04 1.67 1.29 1f2iL1 ARG 6146 HD2 -0.01 0.06 -0.08 -0.04 3.22 3.15 1f2iL1 ARG 6146 HD3 0.07 0.02 -0.08 -0.04 3.22 3.19 1f2iL1 SER 6147 H -0.68 0.25 0.13 -0.55 8.46 7.61 1f2iL1 SER 6147 HA -0.64 0.14 0.54 -0.75 4.49 3.77 1f2iL1 SER 6147 HB2 -0.74 0.06 0.07 -0.04 3.95 3.30 1f2iL1 SER 6147 HB3 -2.04 0.06 0.07 -0.04 3.93 1.97 1f2iL1 ASP 6148 H -0.36 0.09 -0.12 -0.55 8.40 7.47 1f2iL1 ASP 6148 HA -0.19 0.17 0.53 -0.75 4.63 4.38 1f2iL1 ASP 6148 HB2 -0.16 0.09 0.01 -0.04 2.71 2.61 1f2iL1 ASP 6148 HB3 -0.19 0.04 0.07 -0.04 2.70 2.57 1f2iL1 HIS 6149 H -0.34 0.07 -0.30 -0.55 8.41 7.31 1f2iL1 HIS 6149 HA -0.15 0.15 0.41 -0.75 4.63 4.28 1f2iL1 HIS 6149 HB2 -0.17 0.08 0.06 -0.04 3.26 3.20 1f2iL1 HIS 6149 HB3 -0.18 0.07 -0.01 -0.04 3.20 3.04 1f2iL1 HIS 6149 HD2 0.05 -0.02 0.02 -0.04 6.97 6.97 1f2iL1 HIS 6149 HE1 -0.02 0.04 -0.05 -0.04 7.75 7.68 1f2iL1 LEU 6150 H -0.30 0.17 -0.26 -0.55 8.37 7.43 1f2iL1 LEU 6150 HA -0.79 0.10 0.41 -0.75 4.35 3.31 1f2iL1 LEU 6150 HB2 -0.20 0.08 -0.02 -0.04 1.64 1.45 1f2iL1 LEU 6150 HB3 -0.19 0.05 0.06 -0.04 1.64 1.52 1f2iL1 LEU 6150 HG -0.00 0.02 -0.26 -0.04 1.64 1.36 1f2iL1 LEU 6150 HD13 0.25 -0.03 -0.02 -0.04 0.93 1.09 1f2iL1 LEU 6150 HD23 0.24 0.04 -0.33 -0.04 0.89 0.80 1f2iL1 THR 6151 H -0.17 0.32 -0.38 -0.55 8.28 7.51 1f2iL1 THR 6151 HA -0.08 0.08 0.50 -0.75 4.39 4.14 1f2iL1 THR 6151 HB -0.09 0.11 0.03 -0.04 4.32 4.33 1f2iL1 THR 6151 HG23 -0.06 -0.00 0.02 -0.04 1.22 1.14 1f2iL1 THR 6152 H -0.10 0.24 -0.44 -0.55 8.28 7.43 1f2iL1 THR 6152 HA -0.05 0.16 0.64 -0.75 4.39 4.38 1f2iL1 THR 6152 HB -0.03 0.08 0.06 -0.04 4.32 4.39 1f2iL1 THR 6152 HG23 -0.02 -0.00 0.06 -0.04 1.22 1.21 1f2iL1 HIS 6153 H -0.08 0.14 -0.45 -0.55 8.41 7.48 1f2iL1 HIS 6153 HA -0.11 0.19 0.76 -0.75 4.63 4.71 1f2iL1 HIS 6153 HB2 -0.18 0.04 0.05 -0.04 3.26 3.13 1f2iL1 HIS 6153 HB3 -0.35 0.03 0.17 -0.04 3.20 3.01 1f2iL1 HIS 6153 HD2 0.31 -0.01 -0.04 -0.04 6.97 7.18 1f2iL1 HIS 6153 HE1 0.10 0.03 -0.01 -0.04 7.75 7.82 1f2iL1 ILE 6154 H -0.13 0.38 -0.09 -0.55 8.25 7.86 1f2iL1 ILE 6154 HA -0.30 0.02 0.50 -0.75 4.18 3.65 1f2iL1 ILE 6154 HB -0.06 0.11 0.07 -0.04 1.89 1.97 1f2iL1 ILE 6154 HG12 0.03 -0.14 0.07 -0.04 1.49 1.42 1f2iL1 ILE 6154 HG13 -0.02 0.47 0.19 -0.04 1.21 1.81 1f2iL1 ILE 6154 HG23 0.01 -0.00 0.12 -0.04 0.93 1.01 1f2iL1 ILE 6154 HD13 0.03 -0.02 0.02 -0.04 0.88 0.86 1f2iL1 ARG 6155 H -0.17 -0.03 -1.29 -0.55 8.46 6.42 1f2iL1 ARG 6155 HA -0.07 0.15 0.56 -0.75 4.34 4.22 1f2iL1 ARG 6155 HB2 -0.07 0.25 -0.15 -0.04 1.90 1.88 1f2iL1 ARG 6155 HB3 -0.06 -0.02 -0.02 -0.04 1.80 1.67 1f2iL1 ARG 6155 HG2 -0.04 -0.02 0.02 -0.04 1.67 1.59 1f2iL1 ARG 6155 HG3 -0.06 0.14 -0.01 -0.04 1.67 1.70 1f2iL1 ARG 6155 HD2 -0.04 -0.02 0.03 -0.04 3.22 3.15 1f2iL1 ARG 6155 HD3 -0.04 0.05 0.06 -0.04 3.22 3.25 1f2iL1 THR 6156 H -0.34 0.45 -0.32 -0.55 8.28 7.52 1f2iL1 THR 6156 HA -0.09 0.12 0.56 -0.75 4.39 4.22 1f2iL1 THR 6156 HB -0.45 0.18 0.14 -0.04 4.32 4.15 1f2iL1 THR 6156 HG23 -0.02 -0.03 0.02 -0.04 1.22 1.15 1f2iL1 HIS 6157 H -0.24 0.14 -0.42 -0.55 8.41 7.35 1f2iL1 HIS 6157 HA -0.03 0.10 0.76 -0.75 4.63 4.70 1f2iL1 HIS 6157 HB2 -0.07 0.08 0.07 -0.04 3.26 3.31 1f2iL1 HIS 6157 HB3 -0.03 0.01 -0.04 -0.04 3.20 3.10 1f2iL1 HIS 6157 HD2 -0.12 -0.05 0.02 -0.04 6.97 6.78 1f2iL1 HIS 6157 HE1 0.07 0.02 -0.06 -0.04 7.75 7.74 1f2iL1 THR 6158 H 0.08 0.15 0.05 -0.55 8.28 8.01 1f2iL1 THR 6158 HA 0.02 0.06 0.12 -0.75 4.39 3.84 1f2iL1 THR 6158 HB 0.02 0.02 -0.07 -0.04 4.32 4.25 1f2iL1 THR 6158 HG23 0.01 0.00 0.03 -0.04 1.22 1.22