============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 1 1.000 1.889 -72.638 39.391 -99.200 -91.000 HIS 6 0.900 5.986 -69.048 48.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iecH1 PHE 948 HA 0.01 -0.04 0.20 -0.75 4.62 4.04 3iecH1 PHE 948 HB2 0.02 -0.03 -0.04 -0.04 3.15 3.06 3iecH1 PHE 948 HB3 0.03 0.05 -0.05 -0.04 3.06 3.04 3iecH1 PHE 948 HD2 0.01 0.00 0.02 -0.04 7.28 7.27 3iecH1 PHE 948 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 3iecH1 PHE 948 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27 3iecH1 PRO 949 HA 0.06 -0.02 0.29 -0.51 4.44 4.26 3iecH1 PRO 949 HB2 0.05 0.06 -0.09 -0.04 2.28 2.27 3iecH1 PRO 949 HB3 0.04 -0.01 0.07 -0.04 2.02 2.09 3iecH1 PRO 949 HG2 0.09 0.02 0.04 -0.04 2.03 2.15 3iecH1 PRO 949 HG3 0.07 0.01 0.05 -0.04 2.03 2.12 3iecH1 PRO 949 HD2 0.25 0.08 0.13 -0.04 3.68 4.10 3iecH1 PRO 949 HD3 0.10 0.10 0.14 -0.04 3.65 3.94 3iecH1 LEU 950 H 0.04 0.05 0.17 -0.55 8.37 8.08 3iecH1 LEU 950 HA 0.07 0.08 0.42 -0.75 4.35 4.16 3iecH1 LEU 950 HB2 0.03 -0.01 0.18 -0.04 1.64 1.79 3iecH1 LEU 950 HB3 0.03 -0.04 0.07 -0.04 1.64 1.66 3iecH1 LEU 950 HG 0.04 0.02 0.03 -0.04 1.64 1.69 3iecH1 LEU 950 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 3iecH1 LEU 950 HD23 0.04 0.00 -0.06 -0.04 0.89 0.83 3iecH1 LYS 951 H 0.07 0.27 0.22 -0.55 8.42 8.43 3iecH1 LYS 951 HA -0.02 0.03 0.78 -0.75 4.32 4.36 3iecH1 LYS 951 HB2 -0.00 0.04 -0.30 -0.04 1.87 1.57 3iecH1 LYS 951 HB3 0.04 0.05 0.02 -0.04 1.79 1.86 3iecH1 LYS 951 HG2 -0.39 0.18 -0.19 -0.04 1.46 1.02 3iecH1 LYS 951 HG3 -0.13 -0.08 0.03 -0.04 1.46 1.24 3iecH1 LYS 951 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.55 3iecH1 LYS 951 HD3 -0.05 -0.00 -0.05 -0.04 1.68 1.54 3iecH1 LYS 951 HE2 -0.22 0.00 -0.01 -0.04 2.99 2.72 3iecH1 LYS 951 HE3 -0.11 -0.02 -0.00 -0.04 2.99 2.81 3iecH1 ARG 952 H -0.05 0.09 0.14 -0.55 8.46 8.08 3iecH1 ARG 952 HA 0.02 0.07 0.59 -0.75 4.34 4.27 3iecH1 ARG 952 HB2 -0.04 -0.02 0.12 -0.04 1.90 1.91 3iecH1 ARG 952 HB3 -0.02 0.02 -0.06 -0.04 1.80 1.70 3iecH1 ARG 952 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 3iecH1 ARG 952 HG3 0.00 -0.01 0.00 -0.04 1.67 1.62 3iecH1 ARG 952 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.17 3iecH1 ARG 952 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 3iecH1 HIS 953 H 0.10 0.22 0.18 -0.55 8.41 8.36 3iecH1 HIS 953 HA -0.01 0.11 0.71 -0.75 4.63 4.70 3iecH1 HIS 953 HB2 -0.01 -0.03 0.04 -0.04 3.26 3.23 3iecH1 HIS 953 HB3 -0.01 0.08 -0.01 -0.04 3.20 3.21 3iecH1 HIS 953 HD2 -0.01 0.12 -0.16 -0.04 6.97 6.89 3iecH1 HIS 953 HE1 -0.04 -0.03 -0.02 -0.04 7.75 7.62 3iecH1 ASP 954 H 0.06 0.11 0.09 -0.55 8.40 8.11 3iecH1 ASP 954 HA 0.02 -0.02 0.38 -0.75 4.63 4.26 3iecH1 ASP 954 HB2 0.03 -0.01 0.07 -0.04 2.71 2.76 3iecH1 ASP 954 HB3 0.02 0.13 0.09 -0.04 2.70 2.89 3iecH1 LYS 955 H 0.02 0.04 0.19 -0.55 8.42 8.12 3iecH1 LYS 955 HA 0.01 0.10 0.60 -0.75 4.32 4.29 3iecH1 LYS 955 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 3iecH1 LYS 955 HB3 0.01 0.01 -0.06 -0.04 1.79 1.70 3iecH1 LYS 955 HG2 0.01 0.05 0.08 -0.04 1.46 1.55 3iecH1 LYS 955 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 3iecH1 LYS 955 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 3iecH1 LYS 955 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 3iecH1 LYS 955 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 3iecH1 LYS 955 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 3iecH1 VAL 956 H 0.00 0.23 0.10 -0.55 8.24 8.02 3iecH1 VAL 956 HA 0.00 0.11 0.78 -0.75 4.13 4.27 3iecH1 VAL 956 HB -0.00 0.00 -0.04 -0.04 2.12 2.03 3iecH1 VAL 956 HG13 -0.00 -0.03 -0.35 -0.04 0.97 0.54 3iecH1 VAL 956 HG23 0.01 0.06 -0.34 -0.04 0.95 0.64 3iecH1 ASP 957 H 0.00 0.16 0.08 -0.55 8.40 8.09 3iecH1 ASP 957 HA -0.00 0.10 0.36 -0.75 4.63 4.34 3iecH1 ASP 957 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.76 3iecH1 ASP 957 HB3 -0.00 0.03 -0.02 -0.04 2.70 2.67 3iecH1 ASP 958 H -0.00 0.13 -0.09 -0.55 8.40 7.89 3iecH1 ASP 958 HA -0.00 0.17 0.85 -0.75 4.63 4.89 3iecH1 ASP 958 HB2 -0.00 0.06 -0.09 -0.04 2.71 2.63 3iecH1 ASP 958 HB3 -0.00 -0.00 0.06 -0.04 2.70 2.72 3iecH1 LEU 959 H -0.01 0.21 0.01 -0.55 8.37 8.04 3iecH1 LEU 959 HA -0.01 0.13 0.28 -0.75 4.35 4.00 3iecH1 LEU 959 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.64 3iecH1 LEU 959 HB3 -0.02 0.04 0.05 -0.04 1.64 1.67 3iecH1 LEU 959 HG -0.01 0.01 -0.11 -0.04 1.64 1.49 3iecH1 LEU 959 HD13 -0.01 0.01 0.00 -0.04 0.93 0.88 3iecH1 LEU 959 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 3iecH1 SER 960 H -0.01 0.02 -0.27 -0.55 8.46 7.66 3iecH1 SER 960 HA -0.01 0.13 0.51 -0.75 4.49 4.36 3iecH1 SER 960 HB2 -0.01 0.02 0.17 -0.04 3.95 4.09 3iecH1 SER 960 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 3iecH1 LYS 961 H -0.01 0.76 -0.42 -0.55 8.42 8.20 3iecH1 LYS 961 HA -0.01 0.12 0.31 -0.75 4.32 4.00 3iecH1 LYS 961 HB2 -0.00 0.03 -0.01 -0.04 1.87 1.84 3iecH1 LYS 961 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.77 3iecH1 LYS 961 HG2 -0.00 -0.11 -0.83 -0.04 1.46 0.48 3iecH1 LYS 961 HG3 -0.00 -0.03 -0.11 -0.04 1.46 1.27 3iecH1 LYS 961 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 3iecH1 LYS 961 HD3 -0.00 0.11 0.11 -0.04 1.68 1.86 3iecH1 LYS 961 HE2 -0.00 0.05 -0.06 -0.04 2.99 2.93 3iecH1 LYS 961 HE3 -0.00 -0.06 -0.07 -0.04 2.99 2.81