============================================================================= 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 -24.315 9.423 34.681 -99.200 -91.000 TYR 13 0.840 -9.815 18.390 29.530 -99.200 -91.000 PHE 24 1.000 -8.461 17.705 20.758 -99.200 -91.000 HIS 33 0.900 -5.683 20.841 18.087 -99.200 -91.000 HIS 37 0.900 -3.434 25.340 16.603 -99.200 -91.000 PHE 43 1.000 7.434 13.409 21.895 -99.200 -91.000 PHE 52 1.000 9.184 10.382 13.851 -99.200 -91.000 HIS 57 0.900 1.871 8.887 15.102 -99.200 -91.000 HIS 61 0.900 11.521 6.460 12.257 -99.200 -91.000 HIS 65 0.900 15.780 3.492 12.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f2iJ1 ASN 4093 HA 0.02 0.00 0.17 -0.75 4.76 4.21 1f2iJ1 ASN 4093 HB2 0.03 0.03 0.03 -0.04 2.88 2.93 1f2iJ1 ASN 4093 HB3 0.02 0.03 0.04 -0.04 2.79 2.83 1f2iJ1 ASN 4093 HD21 0.03 0.01 -0.06 -0.04 7.03 6.97 1f2iJ1 ASN 4093 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 1f2iJ1 LEU 4094 H 0.01 0.29 0.10 -0.55 8.37 8.23 1f2iJ1 LEU 4094 HA 0.06 0.06 0.38 -0.75 4.35 4.10 1f2iJ1 LEU 4094 HB2 -0.03 0.02 0.12 -0.04 1.64 1.70 1f2iJ1 LEU 4094 HB3 -0.01 0.01 0.10 -0.04 1.64 1.71 1f2iJ1 LEU 4094 HG -0.01 0.02 -0.14 -0.04 1.64 1.47 1f2iJ1 LEU 4094 HD13 -0.16 -0.01 0.06 -0.04 0.93 0.78 1f2iJ1 LEU 4094 HD23 -0.05 0.00 -0.01 -0.04 0.89 0.80 1f2iJ1 LEU 4095 H 0.03 0.10 -0.53 -0.55 8.37 7.42 1f2iJ1 LEU 4095 HA 0.03 0.06 0.38 -0.75 4.35 4.07 1f2iJ1 LEU 4095 HB2 0.02 0.02 -0.06 -0.04 1.64 1.59 1f2iJ1 LEU 4095 HB3 0.02 0.02 0.03 -0.04 1.64 1.67 1f2iJ1 LEU 4095 HG 0.01 -0.04 0.01 -0.04 1.64 1.59 1f2iJ1 LEU 4095 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 1f2iJ1 LEU 4095 HD23 0.01 0.00 0.00 -0.04 0.89 0.87 1f2iJ1 ASN 4096 H 0.06 0.64 -0.45 -0.55 8.53 8.23 1f2iJ1 ASN 4096 HA 0.03 0.16 0.73 -0.75 4.76 4.93 1f2iJ1 ASN 4096 HB2 0.04 0.12 0.09 -0.04 2.88 3.08 1f2iJ1 ASN 4096 HB3 0.02 -0.05 0.16 -0.04 2.79 2.88 1f2iJ1 ASN 4096 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.95 1f2iJ1 ASN 4096 HD22 0.02 0.00 0.01 -0.04 7.74 7.73 1f2iJ1 TYR 4097 H 0.16 0.47 -0.35 -0.55 8.29 8.02 1f2iJ1 TYR 4097 HA 0.00 0.06 0.65 -0.75 4.56 4.51 1f2iJ1 TYR 4097 HB2 0.00 -0.07 0.11 -0.04 3.06 3.07 1f2iJ1 TYR 4097 HB3 0.00 0.09 0.15 -0.04 2.98 3.18 1f2iJ1 TYR 4097 HD2 0.00 -0.01 -0.10 -0.04 7.15 7.00 1f2iJ1 TYR 4097 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.75 1f2iJ1 VAL 4098 H -0.45 0.21 0.04 -0.55 8.24 7.50 1f2iJ1 VAL 4098 HA -0.11 0.16 0.87 -0.75 4.13 4.30 1f2iJ1 VAL 4098 HB -0.10 0.02 -0.02 -0.04 2.12 1.97 1f2iJ1 VAL 4098 HG13 -0.04 0.01 -0.18 -0.04 0.97 0.72 1f2iJ1 VAL 4098 HG23 -0.14 0.01 0.07 -0.04 0.95 0.85 1f2iJ1 VAL 4099 H -0.08 0.15 -0.03 -0.55 8.24 7.72 1f2iJ1 VAL 4099 HA -0.14 0.04 0.31 -0.75 4.13 3.59 1f2iJ1 VAL 4099 HB 0.01 -0.04 0.06 -0.04 2.12 2.11 1f2iJ1 VAL 4099 HG13 0.07 0.03 -0.09 -0.04 0.97 0.93 1f2iJ1 VAL 4099 HG23 0.14 0.00 0.05 -0.04 0.95 1.10 1f2iJ1 PRO 4100 HA -0.08 0.02 0.50 -0.51 4.44 4.36 1f2iJ1 PRO 4100 HB2 -0.02 0.03 -0.03 -0.04 2.28 2.22 1f2iJ1 PRO 4100 HB3 -0.05 0.02 0.12 -0.04 2.02 2.07 1f2iJ1 PRO 4100 HG2 0.03 -0.01 0.09 -0.04 2.03 2.10 1f2iJ1 PRO 4100 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1f2iJ1 PRO 4100 HD2 0.00 -0.00 0.18 -0.04 3.68 3.82 1f2iJ1 PRO 4100 HD3 -0.34 0.15 0.12 -0.04 3.65 3.54 1f2iJ1 LYS 4101 H -0.04 0.09 0.22 -0.55 8.42 8.13 1f2iJ1 LYS 4101 HA -0.00 0.02 0.46 -0.75 4.32 4.05 1f2iJ1 LYS 4101 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.93 1f2iJ1 LYS 4101 HB3 -0.00 -0.01 0.06 -0.04 1.79 1.80 1f2iJ1 LYS 4101 HG2 -0.02 0.11 0.10 -0.04 1.46 1.61 1f2iJ1 LYS 4101 HG3 -0.03 -0.01 0.12 -0.04 1.46 1.50 1f2iJ1 LYS 4101 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1f2iJ1 LYS 4101 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 1f2iJ1 LYS 4101 HE2 -0.01 0.00 0.01 -0.04 2.99 2.96 1f2iJ1 LYS 4101 HE3 -0.02 0.03 0.02 -0.04 2.99 2.97 1f2iJ1 MET 4102 H 0.02 0.16 0.27 -0.55 8.47 8.37 1f2iJ1 MET 4102 HA -0.01 0.19 0.80 -0.75 4.52 4.75 1f2iJ1 MET 4102 HB2 -0.00 -0.02 -0.02 -0.04 2.15 2.07 1f2iJ1 MET 4102 HB3 -0.01 -0.08 0.04 -0.04 2.03 1.93 1f2iJ1 MET 4102 HG2 -0.01 -0.03 -0.20 -0.04 2.63 2.36 1f2iJ1 MET 4102 HG3 -0.00 0.22 -0.72 -0.04 2.56 2.02 1f2iJ1 MET 4102 HE3 -0.02 -0.02 -0.04 -0.04 2.10 1.98 1f2iJ1 ARG 4103 H -0.01 0.20 -0.07 -0.55 8.46 8.03 1f2iJ1 ARG 4103 HA 0.07 0.16 0.31 -0.75 4.34 4.13 1f2iJ1 ARG 4103 HB2 -0.02 0.00 0.01 -0.04 1.90 1.85 1f2iJ1 ARG 4103 HB3 -0.01 -0.09 -0.37 -0.04 1.80 1.29 1f2iJ1 ARG 4103 HG2 -0.02 -0.06 -0.29 -0.04 1.67 1.25 1f2iJ1 ARG 4103 HG3 -0.00 -0.02 -0.66 -0.04 1.67 0.95 1f2iJ1 ARG 4103 HD2 -0.05 -0.02 -0.09 -0.04 3.22 3.02 1f2iJ1 ARG 4103 HD3 -0.10 0.08 -0.02 -0.04 3.22 3.15 1f2iJ1 PRO 4104 HA -0.12 0.11 0.52 -0.51 4.44 4.44 1f2iJ1 PRO 4104 HB2 -0.66 0.00 -0.06 -0.04 2.28 1.51 1f2iJ1 PRO 4104 HB3 -0.21 0.02 0.07 -0.04 2.02 1.85 1f2iJ1 PRO 4104 HG2 -0.16 0.06 0.02 -0.04 2.03 1.90 1f2iJ1 PRO 4104 HG3 -0.08 0.01 -0.03 -0.04 2.03 1.89 1f2iJ1 PRO 4104 HD2 0.10 0.15 0.20 -0.04 3.68 4.10 1f2iJ1 PRO 4104 HD3 0.03 0.12 -0.46 -0.04 3.65 3.30 1f2iJ1 TYR 4105 H 0.14 0.49 -0.16 -0.55 8.29 8.20 1f2iJ1 TYR 4105 HA 0.04 0.16 0.83 -0.75 4.56 4.84 1f2iJ1 TYR 4105 HB2 0.13 -0.05 0.02 -0.04 3.06 3.12 1f2iJ1 TYR 4105 HB3 0.06 0.01 -0.04 -0.04 2.98 2.97 1f2iJ1 TYR 4105 HD2 0.05 0.10 -0.32 -0.04 7.15 6.94 1f2iJ1 TYR 4105 HE2 0.02 0.13 -0.07 -0.04 6.85 6.90 1f2iJ1 ALA 4106 H 0.08 0.22 0.10 -0.55 8.40 8.25 1f2iJ1 ALA 4106 HA 0.07 0.17 0.79 -0.75 4.34 4.62 1f2iJ1 ALA 4106 HB3 0.02 0.02 -0.03 -0.04 1.41 1.39 1f2iJ1 CYS 4107 H 0.06 0.56 0.18 -0.55 8.50 8.75 1f2iJ1 CYS 4107 HA 0.10 0.02 0.51 -0.75 4.58 4.45 1f2iJ1 CYS 4107 HB2 0.10 -0.05 0.08 -0.04 2.97 3.06 1f2iJ1 CYS 4107 HB3 0.09 0.11 0.07 -0.04 2.97 3.20 1f2iJ1 PRO 4108 HA 0.01 0.09 0.40 -0.51 4.44 4.43 1f2iJ1 PRO 4108 HB2 -0.01 -0.01 0.02 -0.04 2.28 2.23 1f2iJ1 PRO 4108 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1f2iJ1 PRO 4108 HG2 -0.04 -0.08 0.16 -0.04 2.03 2.03 1f2iJ1 PRO 4108 HG3 0.01 0.04 0.11 -0.04 2.03 2.16 1f2iJ1 PRO 4108 HD2 0.05 0.02 0.26 -0.04 3.68 3.98 1f2iJ1 PRO 4108 HD3 0.05 0.22 0.24 -0.04 3.65 4.12 1f2iJ1 VAL 4109 H -0.10 0.03 -0.02 -0.55 8.24 7.61 1f2iJ1 VAL 4109 HA -0.05 -0.04 0.38 -0.75 4.13 3.66 1f2iJ1 VAL 4109 HB -0.14 0.02 0.05 -0.04 2.12 2.01 1f2iJ1 VAL 4109 HG13 0.02 -0.04 -0.03 -0.04 0.97 0.89 1f2iJ1 VAL 4109 HG23 -0.64 0.01 0.08 -0.04 0.95 0.36 1f2iJ1 GLU 4110 H -0.00 0.05 0.21 -0.55 8.60 8.31 1f2iJ1 GLU 4110 HA 0.01 0.24 0.44 -0.75 4.29 4.23 1f2iJ1 GLU 4110 HB2 0.01 -0.00 0.18 -0.04 2.09 2.23 1f2iJ1 GLU 4110 HB3 0.01 -0.06 0.07 -0.04 1.99 1.97 1f2iJ1 GLU 4110 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.24 1f2iJ1 GLU 4110 HG3 0.01 0.06 0.08 -0.04 2.34 2.45 1f2iJ1 SER 4111 H 0.03 0.03 -0.11 -0.55 8.46 7.87 1f2iJ1 SER 4111 HA 0.03 0.12 0.47 -0.75 4.49 4.36 1f2iJ1 SER 4111 HB2 0.05 0.02 0.05 -0.04 3.95 4.03 1f2iJ1 SER 4111 HB3 0.04 0.01 0.07 -0.04 3.93 4.00 1f2iJ1 CYS 4112 H 0.06 0.30 -0.76 -0.55 8.50 7.55 1f2iJ1 CYS 4112 HA 0.10 0.09 0.85 -0.75 4.58 4.87 1f2iJ1 CYS 4112 HB2 0.31 -0.03 -0.10 -0.04 2.97 3.11 1f2iJ1 CYS 4112 HB3 0.12 0.07 0.06 -0.04 2.97 3.18 1f2iJ1 ASP 4113 H 0.04 0.16 0.01 -0.55 8.40 8.06 1f2iJ1 ASP 4113 HA 0.02 0.33 0.75 -0.75 4.63 4.97 1f2iJ1 ASP 4113 HB2 -0.00 -0.05 0.08 -0.04 2.71 2.69 1f2iJ1 ASP 4113 HB3 -0.00 0.00 0.13 -0.04 2.70 2.79 1f2iJ1 ARG 4114 H 0.03 0.05 -0.46 -0.55 8.46 7.54 1f2iJ1 ARG 4114 HA -0.13 0.06 0.46 -0.75 4.34 3.96 1f2iJ1 ARG 4114 HB2 -0.01 -0.01 0.05 -0.04 1.90 1.88 1f2iJ1 ARG 4114 HB3 -0.17 -0.03 0.03 -0.04 1.80 1.59 1f2iJ1 ARG 4114 HG2 -0.83 -0.04 -0.21 -0.04 1.67 0.55 1f2iJ1 ARG 4114 HG3 -0.48 0.03 -0.00 -0.04 1.67 1.18 1f2iJ1 ARG 4114 HD2 0.03 0.00 -0.02 -0.04 3.22 3.20 1f2iJ1 ARG 4114 HD3 0.05 -0.03 -0.05 -0.04 3.22 3.15 1f2iJ1 ARG 4115 H -0.26 0.16 0.21 -0.55 8.46 8.02 1f2iJ1 ARG 4115 HA -0.02 0.27 1.04 -0.75 4.34 4.87 1f2iJ1 ARG 4115 HB2 -0.09 -0.08 0.10 -0.04 1.90 1.78 1f2iJ1 ARG 4115 HB3 -0.03 0.14 -0.09 -0.04 1.80 1.79 1f2iJ1 ARG 4115 HG2 -0.02 -0.02 -0.25 -0.04 1.67 1.34 1f2iJ1 ARG 4115 HG3 -0.05 0.16 -0.10 -0.04 1.67 1.64 1f2iJ1 ARG 4115 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.09 1f2iJ1 ARG 4115 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.08 1f2iJ1 PHE 4116 H 0.26 0.92 0.27 -0.55 8.34 9.23 1f2iJ1 PHE 4116 HA 0.02 0.20 1.01 -0.75 4.62 5.10 1f2iJ1 PHE 4116 HB2 0.05 0.10 0.10 -0.04 3.15 3.36 1f2iJ1 PHE 4116 HB3 0.02 -0.22 0.15 -0.04 3.06 2.97 1f2iJ1 PHE 4116 HD2 -0.03 0.07 -0.07 -0.04 7.28 7.20 1f2iJ1 PHE 4116 HE2 -0.34 0.02 -0.11 -0.04 7.38 6.90 1f2iJ1 PHE 4116 HZ -0.09 0.01 -0.09 -0.04 7.32 7.11 1f2iJ1 SER 4117 H 0.22 0.11 0.24 -0.55 8.46 8.48 1f2iJ1 SER 4117 HA 0.18 0.19 0.80 -0.75 4.49 4.91 1f2iJ1 SER 4117 HB2 0.08 0.22 0.29 -0.04 3.95 4.50 1f2iJ1 SER 4117 HB3 0.09 -0.03 0.21 -0.04 3.93 4.15 1f2iJ1 ARG 4118 H 0.17 0.04 0.05 -0.55 8.46 8.17 1f2iJ1 ARG 4118 HA 0.00 0.31 0.93 -0.75 4.34 4.82 1f2iJ1 ARG 4118 HB2 -0.01 -0.05 0.09 -0.04 1.90 1.89 1f2iJ1 ARG 4118 HB3 -0.10 -0.17 0.11 -0.04 1.80 1.59 1f2iJ1 ARG 4118 HG2 0.01 0.06 0.06 -0.04 1.67 1.77 1f2iJ1 ARG 4118 HG3 0.06 0.10 -0.30 -0.04 1.67 1.50 1f2iJ1 ARG 4118 HD2 0.02 0.09 -0.01 -0.04 3.22 3.28 1f2iJ1 ARG 4118 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1f2iJ1 SER 4119 H -0.55 0.24 0.16 -0.55 8.46 7.76 1f2iJ1 SER 4119 HA -0.72 0.18 0.55 -0.75 4.49 3.75 1f2iJ1 SER 4119 HB2 -0.60 0.10 0.06 -0.04 3.95 3.48 1f2iJ1 SER 4119 HB3 -0.67 0.03 0.13 -0.04 3.93 3.38 1f2iJ1 ASP 4120 H -0.20 0.10 -0.02 -0.55 8.40 7.73 1f2iJ1 ASP 4120 HA -0.13 0.16 0.48 -0.75 4.63 4.40 1f2iJ1 ASP 4120 HB2 -0.08 0.05 0.04 -0.04 2.71 2.67 1f2iJ1 ASP 4120 HB3 -0.09 0.07 0.09 -0.04 2.70 2.73 1f2iJ1 GLU 4121 H -0.19 0.05 -0.37 -0.55 8.60 7.55 1f2iJ1 GLU 4121 HA -0.20 0.09 0.41 -0.75 4.29 3.84 1f2iJ1 GLU 4121 HB2 -0.16 0.11 0.11 -0.04 2.09 2.10 1f2iJ1 GLU 4121 HB3 -0.31 0.07 -0.01 -0.04 1.99 1.70 1f2iJ1 GLU 4121 HG2 0.00 0.07 0.04 -0.04 2.34 2.40 1f2iJ1 GLU 4121 HG3 -0.04 -0.08 0.03 -0.04 2.34 2.20 1f2iJ1 LEU 4122 H -0.41 0.25 -0.25 -0.55 8.37 7.42 1f2iJ1 LEU 4122 HA -0.88 0.03 0.36 -0.75 4.35 3.11 1f2iJ1 LEU 4122 HB2 -0.06 0.04 0.03 -0.04 1.64 1.61 1f2iJ1 LEU 4122 HB3 -0.16 0.08 0.07 -0.04 1.64 1.59 1f2iJ1 LEU 4122 HG 0.01 -0.01 -0.21 -0.04 1.64 1.39 1f2iJ1 LEU 4122 HD13 0.15 -0.03 -0.02 -0.04 0.93 0.99 1f2iJ1 LEU 4122 HD23 0.15 0.05 -0.29 -0.04 0.89 0.77 1f2iJ1 THR 4123 H -0.19 0.25 -0.44 -0.55 8.28 7.35 1f2iJ1 THR 4123 HA -0.04 0.07 0.51 -0.75 4.39 4.18 1f2iJ1 THR 4123 HB -0.08 0.05 0.17 -0.04 4.32 4.42 1f2iJ1 THR 4123 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.11 1f2iJ1 ARG 4124 H -0.13 0.38 -0.17 -0.55 8.46 7.99 1f2iJ1 ARG 4124 HA -0.00 0.05 0.43 -0.75 4.34 4.06 1f2iJ1 ARG 4124 HB2 -0.12 0.20 0.25 -0.04 1.90 2.19 1f2iJ1 ARG 4124 HB3 -0.03 -0.03 -0.06 -0.04 1.80 1.64 1f2iJ1 ARG 4124 HG2 -0.06 -0.04 0.09 -0.04 1.67 1.61 1f2iJ1 ARG 4124 HG3 -0.08 0.06 0.09 -0.04 1.67 1.69 1f2iJ1 ARG 4124 HD2 -0.08 -0.04 0.01 -0.04 3.22 3.07 1f2iJ1 ARG 4124 HD3 -0.10 -0.07 0.01 -0.04 3.22 3.01 1f2iJ1 HIS 4125 H -0.09 0.44 -0.10 -0.55 8.41 8.11 1f2iJ1 HIS 4125 HA 0.04 0.03 0.42 -0.75 4.63 4.36 1f2iJ1 HIS 4125 HB2 -0.07 -0.00 0.06 -0.04 3.26 3.21 1f2iJ1 HIS 4125 HB3 -0.20 0.08 0.14 -0.04 3.20 3.17 1f2iJ1 HIS 4125 HD2 0.23 0.03 -0.13 -0.04 6.97 7.05 1f2iJ1 HIS 4125 HE1 0.20 0.00 -0.04 -0.04 7.75 7.87 1f2iJ1 ILE 4126 H 0.13 0.50 -0.16 -0.55 8.25 8.17 1f2iJ1 ILE 4126 HA 0.23 -0.02 0.38 -0.75 4.18 4.02 1f2iJ1 ILE 4126 HB 0.06 0.16 0.12 -0.04 1.89 2.19 1f2iJ1 ILE 4126 HG12 0.08 -0.09 0.11 -0.04 1.49 1.55 1f2iJ1 ILE 4126 HG13 0.24 0.02 0.14 -0.04 1.21 1.57 1f2iJ1 ILE 4126 HG23 0.03 -0.02 0.02 -0.04 0.93 0.92 1f2iJ1 ILE 4126 HD13 0.04 0.01 0.03 -0.04 0.88 0.93 1f2iJ1 ARG 4127 H 0.03 0.45 -0.62 -0.55 8.46 7.76 1f2iJ1 ARG 4127 HA 0.03 -0.04 0.56 -0.75 4.34 4.15 1f2iJ1 ARG 4127 HB2 0.04 0.16 0.12 -0.04 1.90 2.18 1f2iJ1 ARG 4127 HB3 0.05 0.04 0.19 -0.04 1.80 2.04 1f2iJ1 ARG 4127 HG2 0.04 -0.09 0.00 -0.04 1.67 1.58 1f2iJ1 ARG 4127 HG3 0.05 0.20 0.13 -0.04 1.67 2.00 1f2iJ1 ARG 4127 HD2 0.10 -0.01 0.03 -0.04 3.22 3.30 1f2iJ1 ARG 4127 HD3 0.08 -0.07 0.02 -0.04 3.22 3.21 1f2iJ1 ILE 4128 H -0.08 0.70 -0.25 -0.55 8.25 8.07 1f2iJ1 ILE 4128 HA -0.09 0.07 0.54 -0.75 4.18 3.94 1f2iJ1 ILE 4128 HB -0.41 0.39 0.23 -0.04 1.89 2.06 1f2iJ1 ILE 4128 HG12 -0.10 -0.03 0.06 -0.04 1.49 1.37 1f2iJ1 ILE 4128 HG13 -0.07 -0.02 0.03 -0.04 1.21 1.11 1f2iJ1 ILE 4128 HG23 -0.51 -0.02 -0.15 -0.04 0.93 0.21 1f2iJ1 ILE 4128 HD13 -0.04 -0.02 0.05 -0.04 0.88 0.83 1f2iJ1 HIS 4129 H 0.08 0.30 -0.16 -0.55 8.41 8.08 1f2iJ1 HIS 4129 HA -0.03 0.16 0.67 -0.75 4.63 4.68 1f2iJ1 HIS 4129 HB2 -0.01 0.11 0.11 -0.04 3.26 3.43 1f2iJ1 HIS 4129 HB3 -0.00 -0.03 0.09 -0.04 3.20 3.22 1f2iJ1 HIS 4129 HD2 -0.19 0.00 0.02 -0.04 6.97 6.76 1f2iJ1 HIS 4129 HE1 0.10 -0.01 -0.06 -0.04 7.75 7.73 1f2iJ1 THR 4130 H 0.06 0.12 -0.09 -0.55 8.28 7.82 1f2iJ1 THR 4130 HA 0.04 0.18 0.76 -0.75 4.39 4.61 1f2iJ1 THR 4130 HB 0.02 -0.00 0.06 -0.04 4.32 4.35 1f2iJ1 THR 4130 HG23 0.03 0.02 0.01 -0.04 1.22 1.23 1f2iJ1 GLY 4131 H 0.00 0.26 -0.25 -0.55 8.43 7.89 1f2iJ1 GLY 4131 HA2 -0.01 0.06 0.28 -0.51 4.01 3.83 1f2iJ1 GLY 4131 HA3 -0.00 0.06 0.41 -0.51 4.01 3.97 1f2iJ1 GLN 4132 H 0.01 -0.07 -0.27 -0.55 8.47 7.60 1f2iJ1 GLN 4132 HA 0.00 0.12 0.39 -0.75 4.36 4.12 1f2iJ1 GLN 4132 HB2 0.02 -0.03 0.01 -0.04 2.15 2.11 1f2iJ1 GLN 4132 HB3 0.00 -0.04 -0.03 -0.04 2.02 1.91 1f2iJ1 GLN 4132 HG2 -0.00 0.05 -0.05 -0.04 2.40 2.36 1f2iJ1 GLN 4132 HG3 0.01 -0.04 -0.09 -0.04 2.39 2.23 1f2iJ1 GLN 4132 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 1f2iJ1 GLN 4132 HE22 0.02 -0.06 0.01 -0.04 7.69 7.62 1f2iJ1 LYS 4133 H 0.01 0.16 -0.06 -0.55 8.42 7.97 1f2iJ1 LYS 4133 HA 0.12 0.13 0.60 -0.75 4.32 4.41 1f2iJ1 LYS 4133 HB2 0.00 -0.01 0.04 -0.04 1.87 1.86 1f2iJ1 LYS 4133 HB3 0.04 -0.09 -0.26 -0.04 1.79 1.44 1f2iJ1 LYS 4133 HG2 0.03 0.17 -0.46 -0.04 1.46 1.16 1f2iJ1 LYS 4133 HG3 -0.01 0.11 -0.33 -0.04 1.46 1.19 1f2iJ1 LYS 4133 HD2 -0.09 -0.01 -0.30 -0.04 1.69 1.24 1f2iJ1 LYS 4133 HD3 -0.04 -0.17 -0.26 -0.04 1.68 1.17 1f2iJ1 LYS 4133 HE2 -0.03 -0.01 -0.09 -0.04 2.99 2.82 1f2iJ1 LYS 4133 HE3 -0.04 0.06 -0.09 -0.04 2.99 2.88 1f2iJ1 PRO 4134 HA -0.15 0.10 0.46 -0.51 4.44 4.34 1f2iJ1 PRO 4134 HB2 -0.81 -0.01 -0.03 -0.04 2.28 1.39 1f2iJ1 PRO 4134 HB3 -0.26 0.02 0.10 -0.04 2.02 1.83 1f2iJ1 PRO 4134 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 1f2iJ1 PRO 4134 HG3 -0.04 -0.00 -0.02 -0.04 2.03 1.93 1f2iJ1 PRO 4134 HD2 0.27 0.15 0.12 -0.04 3.68 4.19 1f2iJ1 PRO 4134 HD3 0.08 0.16 -0.33 -0.04 3.65 3.52 1f2iJ1 PHE 4135 H 0.26 0.43 -0.37 -0.55 8.34 8.10 1f2iJ1 PHE 4135 HA 0.05 0.17 0.99 -0.75 4.62 5.08 1f2iJ1 PHE 4135 HB2 0.13 -0.05 -0.10 -0.04 3.15 3.09 1f2iJ1 PHE 4135 HB3 0.05 0.01 -0.09 -0.04 3.06 2.99 1f2iJ1 PHE 4135 HD2 0.03 0.12 -0.24 -0.04 7.28 7.15 1f2iJ1 PHE 4135 HE2 -0.00 0.10 -0.09 -0.04 7.38 7.35 1f2iJ1 PHE 4135 HZ -0.01 0.02 -0.05 -0.04 7.32 7.24 1f2iJ1 GLN 4136 H 0.11 0.19 0.14 -0.55 8.47 8.36 1f2iJ1 GLN 4136 HA 0.19 0.36 1.02 -0.75 4.36 5.18 1f2iJ1 GLN 4136 HB2 0.05 0.06 -0.13 -0.04 2.15 2.09 1f2iJ1 GLN 4136 HB3 0.05 -0.04 -0.01 -0.04 2.02 1.98 1f2iJ1 GLN 4136 HG2 0.06 -0.10 -0.49 -0.04 2.40 1.83 1f2iJ1 GLN 4136 HG3 0.07 -0.01 -0.14 -0.04 2.39 2.26 1f2iJ1 GLN 4136 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 1f2iJ1 GLN 4136 HE22 0.01 0.06 -0.12 -0.04 7.69 7.60 1f2iJ1 CYS 4137 H 0.16 0.55 0.16 -0.55 8.50 8.83 1f2iJ1 CYS 4137 HA 0.15 0.12 0.75 -0.75 4.58 4.85 1f2iJ1 CYS 4137 HB2 0.31 0.12 0.05 -0.04 2.97 3.40 1f2iJ1 CYS 4137 HB3 0.22 -0.15 0.22 -0.04 2.97 3.23 1f2iJ1 ARG 4138 H 0.06 0.20 0.16 -0.55 8.46 8.33 1f2iJ1 ARG 4138 HA 0.03 0.13 0.36 -0.75 4.34 4.11 1f2iJ1 ARG 4138 HB2 0.01 0.01 0.01 -0.04 1.90 1.89 1f2iJ1 ARG 4138 HB3 0.01 0.05 0.07 -0.04 1.80 1.89 1f2iJ1 ARG 4138 HG2 0.02 0.04 0.04 -0.04 1.67 1.72 1f2iJ1 ARG 4138 HG3 0.04 0.00 0.08 -0.04 1.67 1.75 1f2iJ1 ARG 4138 HD2 0.03 0.03 0.04 -0.04 3.22 3.27 1f2iJ1 ARG 4138 HD3 0.04 -0.03 0.11 -0.04 3.22 3.29 1f2iJ1 ILE 4139 H -0.01 -0.03 -0.17 -0.55 8.25 7.50 1f2iJ1 ILE 4139 HA -0.08 0.16 0.48 -0.75 4.18 3.99 1f2iJ1 ILE 4139 HB -0.45 -0.09 0.10 -0.04 1.89 1.40 1f2iJ1 ILE 4139 HG12 -0.13 0.07 -0.00 -0.04 1.49 1.39 1f2iJ1 ILE 4139 HG13 -0.08 -0.14 0.05 -0.04 1.21 1.00 1f2iJ1 ILE 4139 HG23 -0.48 0.03 -0.11 -0.04 0.93 0.33 1f2iJ1 ILE 4139 HD13 -0.16 0.02 0.02 -0.04 0.88 0.72 1f2iJ1 CYS 4140 H 0.08 -0.07 -0.04 -0.55 8.50 7.93 1f2iJ1 CYS 4140 HA 0.04 0.34 1.01 -0.75 4.58 5.22 1f2iJ1 CYS 4140 HB2 0.14 0.05 0.10 -0.04 2.97 3.22 1f2iJ1 CYS 4140 HB3 0.22 0.04 -0.03 -0.04 2.97 3.16 1f2iJ1 MET 4141 H 0.08 0.26 -0.05 -0.55 8.47 8.21 1f2iJ1 MET 4141 HA 0.05 0.16 0.33 -0.75 4.52 4.30 1f2iJ1 MET 4141 HB2 0.02 0.23 0.26 -0.04 2.15 2.62 1f2iJ1 MET 4141 HB3 0.01 -0.07 0.17 -0.04 2.03 2.10 1f2iJ1 MET 4141 HG2 0.02 -0.01 -0.65 -0.04 2.63 1.95 1f2iJ1 MET 4141 HG3 0.01 -0.03 -0.12 -0.04 2.56 2.38 1f2iJ1 MET 4141 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.02 1f2iJ1 ARG 4142 H 0.09 -0.10 -0.17 -0.55 8.46 7.72 1f2iJ1 ARG 4142 HA -0.09 0.14 0.49 -0.75 4.34 4.12 1f2iJ1 ARG 4142 HB2 -0.02 -0.13 0.05 -0.04 1.90 1.76 1f2iJ1 ARG 4142 HB3 -0.42 0.08 -0.04 -0.04 1.80 1.39 1f2iJ1 ARG 4142 HG2 -0.10 0.05 0.02 -0.04 1.67 1.60 1f2iJ1 ARG 4142 HG3 0.03 0.04 -0.07 -0.04 1.67 1.62 1f2iJ1 ARG 4142 HD2 0.16 -0.05 -0.03 -0.04 3.22 3.25 1f2iJ1 ARG 4142 HD3 -0.08 0.01 -0.02 -0.04 3.22 3.09 1f2iJ1 ASN 4143 H -0.26 0.15 0.20 -0.55 8.53 8.08 1f2iJ1 ASN 4143 HA 0.03 0.28 1.05 -0.75 4.76 5.37 1f2iJ1 ASN 4143 HB2 -0.10 -0.05 0.09 -0.04 2.88 2.78 1f2iJ1 ASN 4143 HB3 -0.03 0.09 0.03 -0.04 2.79 2.84 1f2iJ1 ASN 4143 HD21 -0.02 0.04 -0.04 -0.04 7.03 6.96 1f2iJ1 ASN 4143 HD22 -0.06 -0.08 0.03 -0.04 7.74 7.59 1f2iJ1 PHE 4144 H 0.26 0.67 0.29 -0.55 8.34 9.01 1f2iJ1 PHE 4144 HA 0.04 0.17 0.87 -0.75 4.62 4.95 1f2iJ1 PHE 4144 HB2 0.10 0.04 -0.02 -0.04 3.15 3.23 1f2iJ1 PHE 4144 HB3 0.06 -0.19 0.09 -0.04 3.06 2.98 1f2iJ1 PHE 4144 HD2 0.02 0.06 -0.17 -0.04 7.28 7.14 1f2iJ1 PHE 4144 HE2 -0.20 -0.02 -0.15 -0.04 7.38 6.97 1f2iJ1 PHE 4144 HZ -0.97 -0.00 -0.10 -0.04 7.32 6.21 1f2iJ1 SER 4145 H 0.21 0.15 0.18 -0.55 8.46 8.45 1f2iJ1 SER 4145 HA 0.20 0.19 0.79 -0.75 4.49 4.92 1f2iJ1 SER 4145 HB2 0.09 0.07 0.13 -0.04 3.95 4.20 1f2iJ1 SER 4145 HB3 0.08 0.10 0.10 -0.04 3.93 4.17 1f2iJ1 ARG 4146 H 0.15 0.08 -0.02 -0.55 8.46 8.12 1f2iJ1 ARG 4146 HA -0.30 0.28 0.95 -0.75 4.34 4.52 1f2iJ1 ARG 4146 HB2 -0.08 -0.00 0.04 -0.04 1.90 1.82 1f2iJ1 ARG 4146 HB3 -0.41 -0.18 0.01 -0.04 1.80 1.18 1f2iJ1 ARG 4146 HG2 -0.13 0.01 0.05 -0.04 1.67 1.55 1f2iJ1 ARG 4146 HG3 -0.01 0.15 -0.36 -0.04 1.67 1.41 1f2iJ1 ARG 4146 HD2 -0.01 0.07 -0.05 -0.04 3.22 3.18 1f2iJ1 ARG 4146 HD3 0.09 0.02 -0.06 -0.04 3.22 3.23 1f2iJ1 SER 4147 H -0.86 0.24 0.13 -0.55 8.46 7.43 1f2iJ1 SER 4147 HA -0.83 0.15 0.45 -0.75 4.49 3.51 1f2iJ1 SER 4147 HB2 -0.90 0.07 0.11 -0.04 3.95 3.19 1f2iJ1 SER 4147 HB3 -0.35 0.01 0.03 -0.04 3.93 3.58 1f2iJ1 ASP 4148 H -0.37 0.13 -0.03 -0.55 8.40 7.57 1f2iJ1 ASP 4148 HA -0.18 0.14 0.43 -0.75 4.63 4.26 1f2iJ1 ASP 4148 HB2 -0.16 0.07 0.03 -0.04 2.71 2.61 1f2iJ1 ASP 4148 HB3 -0.19 0.04 0.08 -0.04 2.70 2.60 1f2iJ1 HIS 4149 H -0.37 0.09 -0.46 -0.55 8.41 7.12 1f2iJ1 HIS 4149 HA -0.12 0.13 0.50 -0.75 4.63 4.39 1f2iJ1 HIS 4149 HB2 -0.06 0.05 0.04 -0.04 3.26 3.24 1f2iJ1 HIS 4149 HB3 -0.02 0.06 0.02 -0.04 3.20 3.21 1f2iJ1 HIS 4149 HD2 0.03 -0.01 0.00 -0.04 6.97 6.94 1f2iJ1 HIS 4149 HE1 -0.01 0.04 -0.06 -0.04 7.75 7.68 1f2iJ1 LEU 4150 H -0.30 0.25 -0.26 -0.55 8.37 7.51 1f2iJ1 LEU 4150 HA -1.02 0.07 0.40 -0.75 4.35 3.05 1f2iJ1 LEU 4150 HB2 -0.24 0.04 -0.03 -0.04 1.64 1.36 1f2iJ1 LEU 4150 HB3 -0.18 0.10 0.11 -0.04 1.64 1.63 1f2iJ1 LEU 4150 HG -0.05 -0.04 -0.31 -0.04 1.64 1.20 1f2iJ1 LEU 4150 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.64 1f2iJ1 LEU 4150 HD23 0.12 0.00 -0.13 -0.04 0.89 0.84 1f2iJ1 THR 4151 H -0.16 0.40 -0.23 -0.55 8.28 7.74 1f2iJ1 THR 4151 HA -0.05 0.03 0.34 -0.75 4.39 3.96 1f2iJ1 THR 4151 HB -0.08 0.13 0.13 -0.04 4.32 4.46 1f2iJ1 THR 4151 HG23 -0.04 -0.00 -0.09 -0.04 1.22 1.05 1f2iJ1 THR 4152 H -0.07 0.33 -0.26 -0.55 8.28 7.74 1f2iJ1 THR 4152 HA -0.03 0.04 0.37 -0.75 4.39 4.01 1f2iJ1 THR 4152 HB 0.00 0.07 0.12 -0.04 4.32 4.47 1f2iJ1 THR 4152 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 1f2iJ1 HIS 4153 H -0.06 0.52 -0.16 -0.55 8.41 8.16 1f2iJ1 HIS 4153 HA -0.07 0.02 0.35 -0.75 4.63 4.18 1f2iJ1 HIS 4153 HB2 -0.16 0.01 0.09 -0.04 3.26 3.15 1f2iJ1 HIS 4153 HB3 -0.42 0.05 0.19 -0.04 3.20 2.98 1f2iJ1 HIS 4153 HD2 0.14 -0.02 -0.16 -0.04 6.97 6.88 1f2iJ1 HIS 4153 HE1 0.11 0.03 -0.05 -0.04 7.75 7.80 1f2iJ1 ILE 4154 H 0.03 0.70 -0.12 -0.55 8.25 8.31 1f2iJ1 ILE 4154 HA 0.19 -0.08 0.38 -0.75 4.18 3.91 1f2iJ1 ILE 4154 HB 0.02 0.23 0.15 -0.04 1.89 2.24 1f2iJ1 ILE 4154 HG12 0.16 0.01 0.07 -0.04 1.49 1.70 1f2iJ1 ILE 4154 HG13 0.06 -0.01 -0.00 -0.04 1.21 1.21 1f2iJ1 ILE 4154 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.77 1f2iJ1 ILE 4154 HD13 0.12 -0.04 0.08 -0.04 0.88 1.00 1f2iJ1 ARG 4155 H -0.05 0.41 -0.40 -0.55 8.46 7.87 1f2iJ1 ARG 4155 HA -0.01 -0.01 0.42 -0.75 4.34 3.98 1f2iJ1 ARG 4155 HB2 -0.05 0.13 0.05 -0.04 1.90 2.00 1f2iJ1 ARG 4155 HB3 -0.03 -0.07 0.13 -0.04 1.80 1.79 1f2iJ1 ARG 4155 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.56 1f2iJ1 ARG 4155 HG3 -0.03 0.28 0.14 -0.04 1.67 2.02 1f2iJ1 ARG 4155 HD2 -0.03 0.00 0.03 -0.04 3.22 3.19 1f2iJ1 ARG 4155 HD3 -0.02 -0.05 0.02 -0.04 3.22 3.13 1f2iJ1 THR 4156 H -0.24 0.71 -0.29 -0.55 8.28 7.91 1f2iJ1 THR 4156 HA -0.11 0.07 0.55 -0.75 4.39 4.14 1f2iJ1 THR 4156 HB -0.18 -0.06 0.12 -0.04 4.32 4.17 1f2iJ1 THR 4156 HG23 -0.14 0.02 0.05 -0.04 1.22 1.11 1f2iJ1 HIS 4157 H -0.10 0.36 -0.26 -0.55 8.41 7.87 1f2iJ1 HIS 4157 HA -0.05 0.10 0.52 -0.75 4.63 4.45 1f2iJ1 HIS 4157 HB2 -0.05 0.19 0.16 -0.04 3.26 3.52 1f2iJ1 HIS 4157 HB3 -0.02 -0.03 -0.00 -0.04 3.20 3.11 1f2iJ1 HIS 4157 HD2 -0.07 0.02 0.09 -0.04 6.97 6.96 1f2iJ1 HIS 4157 HE1 0.08 0.01 -0.06 -0.04 7.75 7.73 1f2iJ1 THR 4158 H 0.03 0.16 -0.23 -0.55 8.28 7.69 1f2iJ1 THR 4158 HA 0.03 0.06 0.18 -0.75 4.39 3.90 1f2iJ1 THR 4158 HB 0.01 -0.02 0.06 -0.04 4.32 4.32 1f2iJ1 THR 4158 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21