============================================================================= 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 2 0.840 57.481 48.094 40.279 -99.200 -91.000 TYR 10 0.840 40.030 46.852 43.987 -99.200 -91.000 PHE 21 1.000 38.088 44.421 52.157 -99.200 -91.000 HIS 30 0.900 33.497 44.449 54.249 -99.200 -91.000 HIS 34 0.900 28.871 46.334 55.067 -99.200 -91.000 PHE 40 1.000 28.300 30.043 47.520 -99.200 -91.000 PHE 49 1.000 27.592 28.154 57.726 -99.200 -91.000 HIS 54 0.900 33.849 30.544 56.668 -99.200 -91.000 HIS 58 0.900 27.469 22.731 57.660 -99.200 -91.000 HIS 62 0.900 25.964 17.453 57.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f2iK1 ASN 5096 HA 0.06 -0.10 0.20 -0.75 4.76 4.17 1f2iK1 ASN 5096 HB2 0.03 -0.01 0.06 -0.04 2.88 2.91 1f2iK1 ASN 5096 HB3 0.03 -0.01 -0.10 -0.04 2.79 2.67 1f2iK1 ASN 5096 HD21 0.02 -0.00 0.00 -0.04 7.03 7.01 1f2iK1 ASN 5096 HD22 0.02 0.00 0.01 -0.04 7.74 7.73 1f2iK1 TYR 5097 H 0.17 0.10 0.06 -0.55 8.29 8.06 1f2iK1 TYR 5097 HA 0.00 0.13 0.72 -0.75 4.56 4.67 1f2iK1 TYR 5097 HB2 0.00 0.03 0.02 -0.04 3.06 3.07 1f2iK1 TYR 5097 HB3 0.00 -0.04 0.16 -0.04 2.98 3.07 1f2iK1 TYR 5097 HD2 0.00 -0.02 -0.05 -0.04 7.15 7.04 1f2iK1 TYR 5097 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 1f2iK1 VAL 5098 H -0.12 0.22 0.09 -0.55 8.24 7.87 1f2iK1 VAL 5098 HA -0.05 0.07 0.66 -0.75 4.13 4.06 1f2iK1 VAL 5098 HB -0.08 0.05 -0.03 -0.04 2.12 2.03 1f2iK1 VAL 5098 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.86 1f2iK1 VAL 5098 HG23 -0.10 0.00 0.10 -0.04 0.95 0.91 1f2iK1 VAL 5099 H -0.05 0.15 0.14 -0.55 8.24 7.93 1f2iK1 VAL 5099 HA -0.36 0.03 0.32 -0.75 4.13 3.37 1f2iK1 VAL 5099 HB 0.01 -0.06 0.11 -0.04 2.12 2.15 1f2iK1 VAL 5099 HG13 0.06 0.06 -0.05 -0.04 0.97 1.00 1f2iK1 VAL 5099 HG23 0.23 0.00 0.08 -0.04 0.95 1.22 1f2iK1 PRO 5100 HA -0.08 0.04 0.47 -0.51 4.44 4.35 1f2iK1 PRO 5100 HB2 -0.04 0.04 -0.03 -0.04 2.28 2.22 1f2iK1 PRO 5100 HB3 -0.06 0.00 0.13 -0.04 2.02 2.06 1f2iK1 PRO 5100 HG2 -0.05 0.00 0.07 -0.04 2.03 2.01 1f2iK1 PRO 5100 HG3 -0.15 0.06 0.10 -0.04 2.03 2.01 1f2iK1 PRO 5100 HD2 -0.04 0.05 0.17 -0.04 3.68 3.81 1f2iK1 PRO 5100 HD3 -0.38 0.11 0.19 -0.04 3.65 3.53 1f2iK1 LYS 5101 H -0.04 0.07 0.18 -0.55 8.42 8.08 1f2iK1 LYS 5101 HA -0.01 0.12 0.65 -0.75 4.32 4.33 1f2iK1 LYS 5101 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.91 1f2iK1 LYS 5101 HB3 -0.01 0.00 0.03 -0.04 1.79 1.77 1f2iK1 LYS 5101 HG2 -0.01 0.08 -0.02 -0.04 1.46 1.47 1f2iK1 LYS 5101 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.44 1f2iK1 LYS 5101 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1f2iK1 LYS 5101 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1f2iK1 LYS 5101 HE2 0.00 0.02 0.01 -0.04 2.99 2.97 1f2iK1 LYS 5101 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1f2iK1 MET 5102 H 0.00 0.28 0.25 -0.55 8.47 8.46 1f2iK1 MET 5102 HA -0.02 0.12 0.55 -0.75 4.52 4.42 1f2iK1 MET 5102 HB2 -0.01 0.02 -0.10 -0.04 2.15 2.02 1f2iK1 MET 5102 HB3 -0.04 -0.04 -0.03 -0.04 2.03 1.88 1f2iK1 MET 5102 HG2 -0.03 -0.03 0.01 -0.04 2.63 2.54 1f2iK1 MET 5102 HG3 -0.02 0.21 -0.29 -0.04 2.56 2.43 1f2iK1 MET 5102 HE3 -0.06 -0.01 -0.03 -0.04 2.10 1.96 1f2iK1 ARG 5103 H -0.04 0.19 -0.10 -0.55 8.46 7.96 1f2iK1 ARG 5103 HA 0.03 0.23 0.37 -0.75 4.34 4.21 1f2iK1 ARG 5103 HB2 -0.05 0.01 0.01 -0.04 1.90 1.83 1f2iK1 ARG 5103 HB3 -0.04 -0.07 -0.41 -0.04 1.80 1.24 1f2iK1 ARG 5103 HG2 -0.01 -0.01 -0.30 -0.04 1.67 1.30 1f2iK1 ARG 5103 HG3 -0.03 -0.11 -0.65 -0.04 1.67 0.84 1f2iK1 ARG 5103 HD2 -0.05 -0.02 -0.12 -0.04 3.22 2.99 1f2iK1 ARG 5103 HD3 -0.08 0.00 -0.10 -0.04 3.22 3.00 1f2iK1 PRO 5104 HA -0.17 0.10 0.48 -0.51 4.44 4.34 1f2iK1 PRO 5104 HB2 -0.90 -0.00 -0.04 -0.04 2.28 1.29 1f2iK1 PRO 5104 HB3 -0.28 0.03 0.10 -0.04 2.02 1.83 1f2iK1 PRO 5104 HG2 -0.24 0.06 0.04 -0.04 2.03 1.85 1f2iK1 PRO 5104 HG3 -0.14 0.01 0.01 -0.04 2.03 1.87 1f2iK1 PRO 5104 HD2 -0.11 0.18 0.17 -0.04 3.68 3.87 1f2iK1 PRO 5104 HD3 -0.05 0.03 -0.40 -0.04 3.65 3.20 1f2iK1 TYR 5105 H -0.03 0.39 -0.32 -0.55 8.29 7.77 1f2iK1 TYR 5105 HA 0.07 0.19 0.88 -0.75 4.56 4.94 1f2iK1 TYR 5105 HB2 0.17 -0.12 -0.07 -0.04 3.06 3.00 1f2iK1 TYR 5105 HB3 0.10 0.04 -0.08 -0.04 2.98 2.99 1f2iK1 TYR 5105 HD2 0.06 0.04 -0.42 -0.04 7.15 6.80 1f2iK1 TYR 5105 HE2 0.03 0.15 -0.01 -0.04 6.85 6.98 1f2iK1 ALA 5106 H 0.10 0.24 0.13 -0.55 8.40 8.32 1f2iK1 ALA 5106 HA 0.09 0.20 0.78 -0.75 4.34 4.66 1f2iK1 ALA 5106 HB3 0.04 0.03 -0.00 -0.04 1.41 1.43 1f2iK1 CYS 5107 H 0.12 0.60 0.21 -0.55 8.50 8.89 1f2iK1 CYS 5107 HA 0.17 0.03 0.49 -0.75 4.58 4.52 1f2iK1 CYS 5107 HB2 0.37 -0.05 0.06 -0.04 2.97 3.31 1f2iK1 CYS 5107 HB3 0.18 0.08 0.11 -0.04 2.97 3.30 1f2iK1 PRO 5108 HA 0.02 0.11 0.36 -0.51 4.44 4.42 1f2iK1 PRO 5108 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.20 1f2iK1 PRO 5108 HB3 0.02 0.03 0.11 -0.04 2.02 2.13 1f2iK1 PRO 5108 HG2 -0.05 -0.03 0.06 -0.04 2.03 1.96 1f2iK1 PRO 5108 HG3 0.00 0.02 0.07 -0.04 2.03 2.09 1f2iK1 PRO 5108 HD2 0.06 0.00 0.24 -0.04 3.68 3.95 1f2iK1 PRO 5108 HD3 0.07 0.23 0.25 -0.04 3.65 4.15 1f2iK1 VAL 5109 H -0.10 -0.00 -0.26 -0.55 8.24 7.33 1f2iK1 VAL 5109 HA -0.07 0.02 0.46 -0.75 4.13 3.79 1f2iK1 VAL 5109 HB -0.21 0.00 0.05 -0.04 2.12 1.92 1f2iK1 VAL 5109 HG13 -0.01 -0.05 -0.02 -0.04 0.97 0.85 1f2iK1 VAL 5109 HG23 -0.62 0.01 0.04 -0.04 0.95 0.34 1f2iK1 GLU 5110 H -0.01 0.07 0.20 -0.55 8.60 8.32 1f2iK1 GLU 5110 HA 0.01 0.23 0.47 -0.75 4.29 4.25 1f2iK1 GLU 5110 HB2 0.01 -0.08 0.13 -0.04 2.09 2.11 1f2iK1 GLU 5110 HB3 0.01 0.03 0.04 -0.04 1.99 2.02 1f2iK1 GLU 5110 HG2 0.00 0.03 0.05 -0.04 2.34 2.39 1f2iK1 GLU 5110 HG3 -0.00 0.07 0.11 -0.04 2.34 2.48 1f2iK1 SER 5111 H 0.03 0.02 -0.03 -0.55 8.46 7.93 1f2iK1 SER 5111 HA 0.03 0.15 0.46 -0.75 4.49 4.38 1f2iK1 SER 5111 HB2 0.05 0.02 0.09 -0.04 3.95 4.06 1f2iK1 SER 5111 HB3 0.03 0.01 0.07 -0.04 3.93 4.00 1f2iK1 CYS 5112 H 0.06 0.15 -0.68 -0.55 8.50 7.48 1f2iK1 CYS 5112 HA 0.10 0.11 0.87 -0.75 4.58 4.91 1f2iK1 CYS 5112 HB2 0.31 -0.03 -0.05 -0.04 2.97 3.15 1f2iK1 CYS 5112 HB3 0.13 0.06 0.05 -0.04 2.97 3.17 1f2iK1 ASP 5113 H 0.04 0.14 0.11 -0.55 8.40 8.14 1f2iK1 ASP 5113 HA 0.02 0.31 0.79 -0.75 4.63 4.99 1f2iK1 ASP 5113 HB2 -0.00 -0.04 0.07 -0.04 2.71 2.69 1f2iK1 ASP 5113 HB3 -0.01 -0.01 0.16 -0.04 2.70 2.80 1f2iK1 ARG 5114 H 0.04 0.01 -0.26 -0.55 8.46 7.69 1f2iK1 ARG 5114 HA -0.20 0.06 0.49 -0.75 4.34 3.93 1f2iK1 ARG 5114 HB2 -0.04 -0.05 0.09 -0.04 1.90 1.85 1f2iK1 ARG 5114 HB3 -0.18 -0.02 -0.01 -0.04 1.80 1.55 1f2iK1 ARG 5114 HG2 -0.62 -0.03 -0.06 -0.04 1.67 0.92 1f2iK1 ARG 5114 HG3 -0.60 0.05 0.05 -0.04 1.67 1.13 1f2iK1 ARG 5114 HD2 -0.09 -0.01 0.01 -0.04 3.22 3.10 1f2iK1 ARG 5114 HD3 -0.04 -0.01 0.00 -0.04 3.22 3.12 1f2iK1 ARG 5115 H -0.39 0.21 0.24 -0.55 8.46 7.96 1f2iK1 ARG 5115 HA -0.04 0.31 0.87 -0.75 4.34 4.72 1f2iK1 ARG 5115 HB2 -0.13 -0.08 0.06 -0.04 1.90 1.72 1f2iK1 ARG 5115 HB3 -0.05 0.16 -0.06 -0.04 1.80 1.80 1f2iK1 ARG 5115 HG2 -0.02 -0.03 -0.16 -0.04 1.67 1.43 1f2iK1 ARG 5115 HG3 -0.06 0.14 -0.36 -0.04 1.67 1.34 1f2iK1 ARG 5115 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.08 1f2iK1 ARG 5115 HD3 -0.05 -0.07 -0.03 -0.04 3.22 3.03 1f2iK1 PHE 5116 H 0.26 0.63 0.19 -0.55 8.34 8.87 1f2iK1 PHE 5116 HA 0.03 0.23 1.00 -0.75 4.62 5.12 1f2iK1 PHE 5116 HB2 0.12 0.03 -0.05 -0.04 3.15 3.20 1f2iK1 PHE 5116 HB3 0.06 -0.18 0.12 -0.04 3.06 3.01 1f2iK1 PHE 5116 HD2 0.01 0.09 -0.09 -0.04 7.28 7.25 1f2iK1 PHE 5116 HE2 -0.17 0.02 -0.12 -0.04 7.38 7.07 1f2iK1 PHE 5116 HZ -0.62 -0.00 -0.07 -0.04 7.32 6.59 1f2iK1 SER 5117 H 0.23 0.09 0.23 -0.55 8.46 8.47 1f2iK1 SER 5117 HA 0.14 0.24 0.79 -0.75 4.49 4.90 1f2iK1 SER 5117 HB2 0.11 -0.10 0.18 -0.04 3.95 4.10 1f2iK1 SER 5117 HB3 0.09 0.02 0.12 -0.04 3.93 4.12 1f2iK1 ARG 5118 H 0.20 0.04 0.11 -0.55 8.46 8.25 1f2iK1 ARG 5118 HA 0.13 0.28 0.99 -0.75 4.34 4.99 1f2iK1 ARG 5118 HB2 0.05 0.00 0.14 -0.04 1.90 2.04 1f2iK1 ARG 5118 HB3 -0.03 -0.16 0.01 -0.04 1.80 1.58 1f2iK1 ARG 5118 HG2 0.03 0.03 0.06 -0.04 1.67 1.75 1f2iK1 ARG 5118 HG3 0.08 0.11 -0.14 -0.04 1.67 1.68 1f2iK1 ARG 5118 HD2 0.02 0.08 0.00 -0.04 3.22 3.28 1f2iK1 ARG 5118 HD3 0.03 0.02 -0.00 -0.04 3.22 3.24 1f2iK1 SER 5119 H -0.56 0.28 0.12 -0.55 8.46 7.76 1f2iK1 SER 5119 HA -0.84 0.10 0.31 -0.75 4.49 3.30 1f2iK1 SER 5119 HB2 -1.12 0.10 0.08 -0.04 3.95 2.97 1f2iK1 SER 5119 HB3 -0.51 0.01 0.15 -0.04 3.93 3.54 1f2iK1 ASP 5120 H -0.17 0.12 -0.21 -0.55 8.40 7.58 1f2iK1 ASP 5120 HA -0.12 0.12 0.43 -0.75 4.63 4.30 1f2iK1 ASP 5120 HB2 -0.07 0.04 0.02 -0.04 2.71 2.66 1f2iK1 ASP 5120 HB3 -0.08 0.06 0.07 -0.04 2.70 2.71 1f2iK1 GLU 5121 H -0.15 0.24 -0.24 -0.55 8.60 7.91 1f2iK1 GLU 5121 HA -0.18 0.06 0.43 -0.75 4.29 3.86 1f2iK1 GLU 5121 HB2 -0.11 0.18 0.18 -0.04 2.09 2.30 1f2iK1 GLU 5121 HB3 -0.23 0.03 0.03 -0.04 1.99 1.78 1f2iK1 GLU 5121 HG2 -0.01 0.05 0.06 -0.04 2.34 2.41 1f2iK1 GLU 5121 HG3 -0.03 -0.06 0.06 -0.04 2.34 2.27 1f2iK1 LEU 5122 H -0.33 0.30 -0.23 -0.55 8.37 7.56 1f2iK1 LEU 5122 HA -0.93 0.06 0.44 -0.75 4.35 3.16 1f2iK1 LEU 5122 HB2 0.05 0.02 -0.05 -0.04 1.64 1.62 1f2iK1 LEU 5122 HB3 -0.10 0.12 0.06 -0.04 1.64 1.68 1f2iK1 LEU 5122 HG 0.05 -0.02 -0.33 -0.04 1.64 1.30 1f2iK1 LEU 5122 HD13 0.35 -0.02 -0.08 -0.04 0.93 1.14 1f2iK1 LEU 5122 HD23 0.19 0.04 -0.33 -0.04 0.89 0.74 1f2iK1 THR 5123 H -0.16 0.37 -0.16 -0.55 8.28 7.78 1f2iK1 THR 5123 HA -0.04 0.06 0.40 -0.75 4.39 4.06 1f2iK1 THR 5123 HB -0.07 0.08 0.12 -0.04 4.32 4.40 1f2iK1 THR 5123 HG23 -0.02 -0.00 -0.05 -0.04 1.22 1.11 1f2iK1 ARG 5124 H -0.12 0.37 -0.32 -0.55 8.46 7.85 1f2iK1 ARG 5124 HA -0.01 0.06 0.44 -0.75 4.34 4.08 1f2iK1 ARG 5124 HB2 -0.07 0.10 0.14 -0.04 1.90 2.03 1f2iK1 ARG 5124 HB3 -0.08 0.10 0.10 -0.04 1.80 1.88 1f2iK1 ARG 5124 HG2 -0.02 -0.01 -0.06 -0.04 1.67 1.54 1f2iK1 ARG 5124 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.59 1f2iK1 ARG 5124 HD2 -0.08 -0.07 -0.01 -0.04 3.22 3.02 1f2iK1 ARG 5124 HD3 -0.07 -0.03 0.00 -0.04 3.22 3.08 1f2iK1 HIS 5125 H -0.09 0.41 -0.16 -0.55 8.41 8.03 1f2iK1 HIS 5125 HA 0.00 0.02 0.41 -0.75 4.63 4.31 1f2iK1 HIS 5125 HB2 -0.10 -0.00 0.11 -0.04 3.26 3.23 1f2iK1 HIS 5125 HB3 -0.30 0.10 0.22 -0.04 3.20 3.17 1f2iK1 HIS 5125 HD2 0.27 0.05 -0.09 -0.04 6.97 7.16 1f2iK1 HIS 5125 HE1 0.16 0.00 -0.01 -0.04 7.75 7.86 1f2iK1 ILE 5126 H 0.03 0.58 -0.22 -0.55 8.25 8.09 1f2iK1 ILE 5126 HA 0.09 -0.03 0.37 -0.75 4.18 3.85 1f2iK1 ILE 5126 HB 0.01 0.16 0.09 -0.04 1.89 2.11 1f2iK1 ILE 5126 HG12 0.06 -0.10 0.06 -0.04 1.49 1.47 1f2iK1 ILE 5126 HG13 0.11 0.29 0.09 -0.04 1.21 1.66 1f2iK1 ILE 5126 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.84 1f2iK1 ILE 5126 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.83 1f2iK1 ARG 5127 H -0.01 0.39 -0.66 -0.55 8.46 7.63 1f2iK1 ARG 5127 HA 0.01 -0.02 0.39 -0.75 4.34 3.97 1f2iK1 ARG 5127 HB2 0.02 0.31 0.12 -0.04 1.90 2.30 1f2iK1 ARG 5127 HB3 0.03 0.02 0.01 -0.04 1.80 1.82 1f2iK1 ARG 5127 HG2 0.02 -0.07 0.01 -0.04 1.67 1.59 1f2iK1 ARG 5127 HG3 0.02 0.17 0.08 -0.04 1.67 1.89 1f2iK1 ARG 5127 HD2 0.07 0.04 -0.08 -0.04 3.22 3.21 1f2iK1 ARG 5127 HD3 0.06 -0.05 -0.03 -0.04 3.22 3.17 1f2iK1 ILE 5128 H -0.10 0.55 -0.32 -0.55 8.25 7.84 1f2iK1 ILE 5128 HA -0.06 0.06 0.48 -0.75 4.18 3.91 1f2iK1 ILE 5128 HB -0.35 0.24 0.25 -0.04 1.89 1.99 1f2iK1 ILE 5128 HG12 -0.03 -0.02 0.06 -0.04 1.49 1.45 1f2iK1 ILE 5128 HG13 -0.03 -0.02 0.06 -0.04 1.21 1.19 1f2iK1 ILE 5128 HG23 -0.27 -0.01 -0.13 -0.04 0.93 0.48 1f2iK1 ILE 5128 HD13 0.05 -0.02 0.06 -0.04 0.88 0.93 1f2iK1 HIS 5129 H -0.20 0.18 -0.02 -0.55 8.41 7.82 1f2iK1 HIS 5129 HA -0.04 0.03 0.34 -0.75 4.63 4.20 1f2iK1 HIS 5129 HB2 -0.06 0.13 0.12 -0.04 3.26 3.41 1f2iK1 HIS 5129 HB3 -0.03 -0.03 0.04 -0.04 3.20 3.14 1f2iK1 HIS 5129 HD2 -0.34 0.04 0.07 -0.04 6.97 6.69 1f2iK1 HIS 5129 HE1 0.08 -0.03 -0.03 -0.04 7.75 7.72 1f2iK1 THR 5130 H 0.05 0.27 -0.31 -0.55 8.28 7.74 1f2iK1 THR 5130 HA 0.03 0.13 0.63 -0.75 4.39 4.42 1f2iK1 THR 5130 HB 0.01 -0.01 0.10 -0.04 4.32 4.37 1f2iK1 THR 5130 HG23 0.02 0.03 -0.00 -0.04 1.22 1.23 1f2iK1 GLY 5131 H -0.00 0.43 -0.30 -0.55 8.43 8.01 1f2iK1 GLY 5131 HA2 -0.01 0.03 0.36 -0.51 4.01 3.87 1f2iK1 GLY 5131 HA3 -0.01 0.01 0.44 -0.51 4.01 3.93 1f2iK1 GLN 5132 H 0.01 -0.01 -0.36 -0.55 8.47 7.57 1f2iK1 GLN 5132 HA -0.00 0.04 0.31 -0.75 4.36 3.96 1f2iK1 GLN 5132 HB2 0.01 -0.03 0.10 -0.04 2.15 2.19 1f2iK1 GLN 5132 HB3 0.02 -0.02 -0.03 -0.04 2.02 1.95 1f2iK1 GLN 5132 HG2 -0.01 0.00 0.02 -0.04 2.40 2.37 1f2iK1 GLN 5132 HG3 0.00 0.04 -0.02 -0.04 2.39 2.36 1f2iK1 GLN 5132 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 1f2iK1 GLN 5132 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 1f2iK1 LYS 5133 H 0.00 0.09 -0.00 -0.55 8.42 7.95 1f2iK1 LYS 5133 HA 0.11 0.10 0.47 -0.75 4.32 4.24 1f2iK1 LYS 5133 HB2 0.00 0.01 -0.07 -0.04 1.87 1.78 1f2iK1 LYS 5133 HB3 0.05 -0.05 -0.04 -0.04 1.79 1.71 1f2iK1 LYS 5133 HG2 0.04 -0.18 -0.27 -0.04 1.46 1.01 1f2iK1 LYS 5133 HG3 0.00 0.33 -0.66 -0.04 1.46 1.10 1f2iK1 LYS 5133 HD2 -0.06 0.06 -0.14 -0.04 1.69 1.51 1f2iK1 LYS 5133 HD3 -0.09 -0.14 -0.43 -0.04 1.68 0.98 1f2iK1 LYS 5133 HE2 -0.08 -0.24 -0.05 -0.04 2.99 2.58 1f2iK1 LYS 5133 HE3 -0.06 0.07 -0.06 -0.04 2.99 2.89 1f2iK1 PRO 5134 HA -0.16 0.04 0.36 -0.51 4.44 4.17 1f2iK1 PRO 5134 HB2 -0.76 0.02 -0.01 -0.04 2.28 1.49 1f2iK1 PRO 5134 HB3 -0.30 0.01 0.13 -0.04 2.02 1.81 1f2iK1 PRO 5134 HG2 -0.02 0.03 0.05 -0.04 2.03 2.05 1f2iK1 PRO 5134 HG3 -0.07 0.01 0.07 -0.04 2.03 2.00 1f2iK1 PRO 5134 HD2 0.13 0.30 0.10 -0.04 3.68 4.16 1f2iK1 PRO 5134 HD3 0.02 -0.04 -0.01 -0.04 3.65 3.58 1f2iK1 PHE 5135 H 0.18 0.21 -0.84 -0.55 8.34 7.33 1f2iK1 PHE 5135 HA 0.04 0.10 1.00 -0.75 4.62 5.00 1f2iK1 PHE 5135 HB2 0.08 0.22 -0.05 -0.04 3.15 3.36 1f2iK1 PHE 5135 HB3 0.06 -0.07 -0.09 -0.04 3.06 2.92 1f2iK1 PHE 5135 HD2 0.03 0.21 -0.06 -0.04 7.28 7.41 1f2iK1 PHE 5135 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.32 1f2iK1 PHE 5135 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.23 1f2iK1 GLN 5136 H 0.11 0.22 0.17 -0.55 8.47 8.42 1f2iK1 GLN 5136 HA 0.14 0.26 0.91 -0.75 4.36 4.91 1f2iK1 GLN 5136 HB2 0.04 0.04 -0.12 -0.04 2.15 2.07 1f2iK1 GLN 5136 HB3 0.05 -0.03 -0.04 -0.04 2.02 1.97 1f2iK1 GLN 5136 HG2 0.07 -0.04 -0.15 -0.04 2.40 2.24 1f2iK1 GLN 5136 HG3 0.04 0.02 -0.21 -0.04 2.39 2.20 1f2iK1 GLN 5136 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 1f2iK1 GLN 5136 HE22 0.01 0.00 -0.09 -0.04 7.69 7.58 1f2iK1 CYS 5137 H 0.16 0.48 0.21 -0.55 8.50 8.80 1f2iK1 CYS 5137 HA 0.15 0.12 0.61 -0.75 4.58 4.71 1f2iK1 CYS 5137 HB2 0.33 0.12 0.09 -0.04 2.97 3.47 1f2iK1 CYS 5137 HB3 0.24 -0.15 0.19 -0.04 2.97 3.20 1f2iK1 ARG 5138 H 0.08 0.18 0.18 -0.55 8.46 8.35 1f2iK1 ARG 5138 HA 0.04 0.14 0.37 -0.75 4.34 4.13 1f2iK1 ARG 5138 HB2 0.03 -0.02 0.10 -0.04 1.90 1.97 1f2iK1 ARG 5138 HB3 0.02 0.04 0.18 -0.04 1.80 2.00 1f2iK1 ARG 5138 HG2 0.05 0.05 0.04 -0.04 1.67 1.77 1f2iK1 ARG 5138 HG3 0.05 -0.01 0.08 -0.04 1.67 1.75 1f2iK1 ARG 5138 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 1f2iK1 ARG 5138 HD3 0.02 -0.01 0.04 -0.04 3.22 3.23 1f2iK1 ILE 5139 H 0.05 -0.15 -0.84 -0.55 8.25 6.77 1f2iK1 ILE 5139 HA -0.06 0.32 1.07 -0.75 4.18 4.76 1f2iK1 ILE 5139 HB -0.24 -0.18 0.13 -0.04 1.89 1.56 1f2iK1 ILE 5139 HG12 -0.09 0.13 -0.31 -0.04 1.49 1.18 1f2iK1 ILE 5139 HG13 -0.04 -0.11 -0.12 -0.04 1.21 0.89 1f2iK1 ILE 5139 HG23 -0.48 0.03 -0.10 -0.04 0.93 0.34 1f2iK1 ILE 5139 HD13 -0.22 0.02 -0.01 -0.04 0.88 0.64 1f2iK1 CYS 5140 H 0.07 0.07 0.07 -0.55 8.50 8.17 1f2iK1 CYS 5140 HA 0.03 0.22 0.56 -0.75 4.58 4.64 1f2iK1 CYS 5140 HB2 0.13 0.07 0.11 -0.04 2.97 3.24 1f2iK1 CYS 5140 HB3 0.20 -0.01 0.08 -0.04 2.97 3.20 1f2iK1 MET 5141 H 0.07 0.09 -0.54 -0.55 8.47 7.55 1f2iK1 MET 5141 HA 0.06 0.12 0.27 -0.75 4.52 4.21 1f2iK1 MET 5141 HB2 0.03 0.03 -0.23 -0.04 2.15 1.94 1f2iK1 MET 5141 HB3 0.03 0.09 0.12 -0.04 2.03 2.23 1f2iK1 MET 5141 HG2 0.02 -0.03 0.08 -0.04 2.63 2.66 1f2iK1 MET 5141 HG3 0.03 0.00 0.01 -0.04 2.56 2.56 1f2iK1 MET 5141 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.04 1f2iK1 ARG 5142 H 0.15 -0.08 -0.12 -0.55 8.46 7.85 1f2iK1 ARG 5142 HA 0.00 0.24 0.85 -0.75 4.34 4.68 1f2iK1 ARG 5142 HB2 0.12 0.01 -0.07 -0.04 1.90 1.92 1f2iK1 ARG 5142 HB3 0.11 -0.07 -0.06 -0.04 1.80 1.74 1f2iK1 ARG 5142 HG2 -0.25 0.09 0.04 -0.04 1.67 1.51 1f2iK1 ARG 5142 HG3 -0.07 0.04 0.10 -0.04 1.67 1.71 1f2iK1 ARG 5142 HD2 0.01 0.03 0.00 -0.04 3.22 3.21 1f2iK1 ARG 5142 HD3 0.10 -0.05 -0.03 -0.04 3.22 3.20 1f2iK1 ASN 5143 H -0.13 0.17 0.18 -0.55 8.53 8.20 1f2iK1 ASN 5143 HA 0.06 0.26 1.10 -0.75 4.76 5.42 1f2iK1 ASN 5143 HB2 -0.10 -0.03 0.07 -0.04 2.88 2.78 1f2iK1 ASN 5143 HB3 -0.02 0.10 0.02 -0.04 2.79 2.86 1f2iK1 ASN 5143 HD21 -0.02 0.04 -0.04 -0.04 7.03 6.97 1f2iK1 ASN 5143 HD22 -0.05 -0.03 0.04 -0.04 7.74 7.66 1f2iK1 PHE 5144 H 0.19 0.78 0.33 -0.55 8.34 9.09 1f2iK1 PHE 5144 HA 0.02 0.09 0.75 -0.75 4.62 4.73 1f2iK1 PHE 5144 HB2 0.04 0.03 -0.03 -0.04 3.15 3.15 1f2iK1 PHE 5144 HB3 0.06 -0.08 -0.06 -0.04 3.06 2.94 1f2iK1 PHE 5144 HD2 -0.07 -0.06 -0.19 -0.04 7.28 6.92 1f2iK1 PHE 5144 HE2 -0.34 -0.03 -0.07 -0.04 7.38 6.90 1f2iK1 PHE 5144 HZ -0.19 0.00 -0.04 -0.04 7.32 7.06 1f2iK1 SER 5145 H 0.18 0.11 0.14 -0.55 8.46 8.35 1f2iK1 SER 5145 HA 0.15 0.11 0.52 -0.75 4.49 4.52 1f2iK1 SER 5145 HB2 0.09 0.00 -0.00 -0.04 3.95 3.99 1f2iK1 SER 5145 HB3 0.07 0.19 0.12 -0.04 3.93 4.28 1f2iK1 ARG 5146 H 0.16 0.03 0.02 -0.55 8.46 8.11 1f2iK1 ARG 5146 HA -0.06 0.22 0.64 -0.75 4.34 4.38 1f2iK1 ARG 5146 HB2 -0.23 -0.06 -0.00 -0.04 1.90 1.56 1f2iK1 ARG 5146 HB3 -0.23 -0.11 0.06 -0.04 1.80 1.48 1f2iK1 ARG 5146 HG2 -0.08 0.03 -0.00 -0.04 1.67 1.58 1f2iK1 ARG 5146 HG3 0.02 0.02 -0.06 -0.04 1.67 1.60 1f2iK1 ARG 5146 HD2 -0.01 0.07 -0.02 -0.04 3.22 3.22 1f2iK1 ARG 5146 HD3 0.04 -0.00 0.01 -0.04 3.22 3.23 1f2iK1 SER 5147 H -0.41 0.15 0.13 -0.55 8.46 7.78 1f2iK1 SER 5147 HA -0.77 0.17 0.42 -0.75 4.49 3.56 1f2iK1 SER 5147 HB2 -0.32 -0.12 0.19 -0.04 3.95 3.66 1f2iK1 SER 5147 HB3 -0.40 0.07 0.03 -0.04 3.93 3.59 1f2iK1 ASP 5148 H -0.24 0.13 0.05 -0.55 8.40 7.80 1f2iK1 ASP 5148 HA -0.12 0.09 0.27 -0.75 4.63 4.11 1f2iK1 ASP 5148 HB2 -0.12 0.09 -0.02 -0.04 2.71 2.62 1f2iK1 ASP 5148 HB3 -0.14 0.04 0.09 -0.04 2.70 2.65 1f2iK1 HIS 5149 H -0.22 0.02 -0.61 -0.55 8.41 7.05 1f2iK1 HIS 5149 HA -0.16 0.09 0.40 -0.75 4.63 4.21 1f2iK1 HIS 5149 HB2 -0.09 0.06 -0.03 -0.04 3.26 3.16 1f2iK1 HIS 5149 HB3 -0.33 0.06 -0.06 -0.04 3.20 2.82 1f2iK1 HIS 5149 HD2 0.07 -0.04 0.01 -0.04 6.97 6.97 1f2iK1 HIS 5149 HE1 -0.01 0.04 -0.04 -0.04 7.75 7.69 1f2iK1 LEU 5150 H -0.11 0.44 -0.06 -0.55 8.37 8.08 1f2iK1 LEU 5150 HA -0.34 0.04 0.48 -0.75 4.35 3.77 1f2iK1 LEU 5150 HB2 0.07 0.09 0.01 -0.04 1.64 1.77 1f2iK1 LEU 5150 HB3 -0.02 0.08 0.07 -0.04 1.64 1.73 1f2iK1 LEU 5150 HG 0.12 -0.05 -0.24 -0.04 1.64 1.43 1f2iK1 LEU 5150 HD13 0.22 -0.03 -0.06 -0.04 0.93 1.03 1f2iK1 LEU 5150 HD23 0.22 0.06 -0.48 -0.04 0.89 0.65 1f2iK1 THR 5151 H -0.09 0.53 -0.18 -0.55 8.28 8.00 1f2iK1 THR 5151 HA -0.00 0.04 0.34 -0.75 4.39 4.01 1f2iK1 THR 5151 HB -0.06 0.07 -0.07 -0.04 4.32 4.22 1f2iK1 THR 5151 HG23 -0.02 -0.00 -0.01 -0.04 1.22 1.15 1f2iK1 THR 5152 H -0.06 0.19 -0.70 -0.55 8.28 7.16 1f2iK1 THR 5152 HA -0.03 0.08 0.45 -0.75 4.39 4.13 1f2iK1 THR 5152 HB -0.06 0.10 0.19 -0.04 4.32 4.52 1f2iK1 THR 5152 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.03 1f2iK1 HIS 5153 H -0.04 0.45 0.06 -0.55 8.41 8.34 1f2iK1 HIS 5153 HA -0.13 0.04 0.43 -0.75 4.63 4.22 1f2iK1 HIS 5153 HB2 -0.21 0.00 0.10 -0.04 3.26 3.11 1f2iK1 HIS 5153 HB3 -0.36 0.14 0.22 -0.04 3.20 3.15 1f2iK1 HIS 5153 HD2 -0.03 0.02 -0.03 -0.04 6.97 6.89 1f2iK1 HIS 5153 HE1 0.22 -0.15 -0.05 -0.04 7.75 7.73 1f2iK1 ILE 5154 H 0.06 0.66 -0.12 -0.55 8.25 8.30 1f2iK1 ILE 5154 HA -0.08 -0.07 0.31 -0.75 4.18 3.59 1f2iK1 ILE 5154 HB 0.02 0.11 -0.00 -0.04 1.89 1.98 1f2iK1 ILE 5154 HG12 0.14 -0.17 0.06 -0.04 1.49 1.47 1f2iK1 ILE 5154 HG13 0.21 0.16 0.09 -0.04 1.21 1.63 1f2iK1 ILE 5154 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.83 1f2iK1 ILE 5154 HD13 0.08 -0.02 -0.13 -0.04 0.88 0.77 1f2iK1 ARG 5155 H -0.08 0.38 -0.72 -0.55 8.46 7.49 1f2iK1 ARG 5155 HA -0.02 0.00 0.66 -0.75 4.34 4.23 1f2iK1 ARG 5155 HB2 -0.03 0.01 0.03 -0.04 1.90 1.86 1f2iK1 ARG 5155 HB3 -0.02 -0.05 0.05 -0.04 1.80 1.73 1f2iK1 ARG 5155 HG2 -0.05 0.34 0.16 -0.04 1.67 2.09 1f2iK1 ARG 5155 HG3 -0.06 -0.04 0.01 -0.04 1.67 1.54 1f2iK1 ARG 5155 HD2 -0.03 -0.06 0.06 -0.04 3.22 3.15 1f2iK1 ARG 5155 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.09 1f2iK1 THR 5156 H -0.21 0.52 0.04 -0.55 8.28 8.08 1f2iK1 THR 5156 HA -0.11 0.02 0.34 -0.75 4.39 3.88 1f2iK1 THR 5156 HB -0.43 0.07 0.08 -0.04 4.32 4.00 1f2iK1 THR 5156 HG23 -0.15 -0.02 0.04 -0.04 1.22 1.06 1f2iK1 HIS 5157 H -0.14 0.02 -1.10 -0.55 8.41 6.65 1f2iK1 HIS 5157 HA -0.05 0.09 0.65 -0.75 4.63 4.57 1f2iK1 HIS 5157 HB2 -0.07 0.08 0.15 -0.04 3.26 3.38 1f2iK1 HIS 5157 HB3 -0.04 -0.03 -0.01 -0.04 3.20 3.07 1f2iK1 HIS 5157 HD2 -0.04 0.06 -0.05 -0.04 6.97 6.89 1f2iK1 HIS 5157 HE1 -0.13 -0.14 -0.04 -0.04 7.75 7.39 1f2iK1 THR 5158 H 0.09 0.08 0.04 -0.55 8.28 7.95 1f2iK1 THR 5158 HA 0.02 0.23 0.70 -0.75 4.39 4.59 1f2iK1 THR 5158 HB 0.01 0.00 0.07 -0.04 4.32 4.36 1f2iK1 THR 5158 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.11