============================================================================= 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 -12.937 -36.975 -16.238 -99.200 -91.000 HIS 6 0.900 -9.110 -41.148 -7.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iecG1 PHE 948 HA 0.01 -0.05 0.19 -0.75 4.62 4.03 3iecG1 PHE 948 HB2 0.02 -0.04 -0.01 -0.04 3.15 3.08 3iecG1 PHE 948 HB3 0.03 0.06 -0.04 -0.04 3.06 3.07 3iecG1 PHE 948 HD2 0.01 0.00 0.02 -0.04 7.28 7.28 3iecG1 PHE 948 HE2 0.01 -0.01 0.01 -0.04 7.38 7.34 3iecG1 PHE 948 HZ 0.01 -0.01 0.00 -0.04 7.32 7.28 3iecG1 PRO 949 HA 0.06 -0.01 0.38 -0.51 4.44 4.36 3iecG1 PRO 949 HB2 0.06 0.02 -0.08 -0.04 2.28 2.24 3iecG1 PRO 949 HB3 0.04 0.00 0.05 -0.04 2.02 2.08 3iecG1 PRO 949 HG2 0.08 0.01 0.05 -0.04 2.03 2.13 3iecG1 PRO 949 HG3 0.05 0.02 0.06 -0.04 2.03 2.13 3iecG1 PRO 949 HD2 0.23 0.08 0.12 -0.04 3.68 4.08 3iecG1 PRO 949 HD3 0.14 0.10 0.15 -0.04 3.65 4.00 3iecG1 LEU 950 H 0.05 0.06 0.18 -0.55 8.37 8.10 3iecG1 LEU 950 HA 0.07 0.10 0.42 -0.75 4.35 4.19 3iecG1 LEU 950 HB2 0.04 0.01 0.17 -0.04 1.64 1.81 3iecG1 LEU 950 HB3 0.03 -0.05 0.14 -0.04 1.64 1.72 3iecG1 LEU 950 HG 0.04 0.02 0.02 -0.04 1.64 1.68 3iecG1 LEU 950 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 3iecG1 LEU 950 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.82 3iecG1 LYS 951 H 0.08 0.31 0.23 -0.55 8.42 8.48 3iecG1 LYS 951 HA 0.01 0.05 0.67 -0.75 4.32 4.30 3iecG1 LYS 951 HB2 -0.05 -0.04 0.06 -0.04 1.87 1.80 3iecG1 LYS 951 HB3 -0.00 0.04 -0.29 -0.04 1.79 1.50 3iecG1 LYS 951 HG2 0.03 0.09 -0.06 -0.04 1.46 1.48 3iecG1 LYS 951 HG3 -0.22 0.06 -0.28 -0.04 1.46 0.97 3iecG1 LYS 951 HD2 -0.13 -0.02 -0.05 -0.04 1.69 1.46 3iecG1 LYS 951 HD3 -0.03 -0.02 -0.08 -0.04 1.68 1.51 3iecG1 LYS 951 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.88 3iecG1 LYS 951 HE3 -0.41 0.01 -0.05 -0.04 2.99 2.50 3iecG1 ARG 952 H -0.02 0.09 0.12 -0.55 8.46 8.09 3iecG1 ARG 952 HA 0.04 0.06 0.56 -0.75 4.34 4.25 3iecG1 ARG 952 HB2 -0.02 -0.02 0.09 -0.04 1.90 1.90 3iecG1 ARG 952 HB3 0.00 0.04 -0.01 -0.04 1.80 1.79 3iecG1 ARG 952 HG2 0.02 0.03 0.02 -0.04 1.67 1.69 3iecG1 ARG 952 HG3 0.00 -0.03 0.05 -0.04 1.67 1.66 3iecG1 ARG 952 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 3iecG1 ARG 952 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 3iecG1 HIS 953 H 0.13 0.21 0.22 -0.55 8.41 8.42 3iecG1 HIS 953 HA -0.01 0.13 0.73 -0.75 4.63 4.72 3iecG1 HIS 953 HB2 -0.01 -0.03 0.07 -0.04 3.26 3.25 3iecG1 HIS 953 HB3 -0.01 0.07 -0.01 -0.04 3.20 3.20 3iecG1 HIS 953 HD2 -0.01 0.14 -0.10 -0.04 6.97 6.96 3iecG1 HIS 953 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.61 3iecG1 ASP 954 H 0.05 0.11 0.08 -0.55 8.40 8.09 3iecG1 ASP 954 HA 0.03 0.01 0.44 -0.75 4.63 4.35 3iecG1 ASP 954 HB2 0.03 -0.02 0.07 -0.04 2.71 2.75 3iecG1 ASP 954 HB3 0.02 0.15 0.03 -0.04 2.70 2.85 3iecG1 LYS 955 H 0.02 0.06 0.18 -0.55 8.42 8.12 3iecG1 LYS 955 HA 0.01 0.09 0.59 -0.75 4.32 4.26 3iecG1 LYS 955 HB2 0.01 -0.04 0.08 -0.04 1.87 1.87 3iecG1 LYS 955 HB3 0.01 0.03 -0.02 -0.04 1.79 1.76 3iecG1 LYS 955 HG2 0.01 0.04 0.05 -0.04 1.46 1.52 3iecG1 LYS 955 HG3 0.01 0.00 0.09 -0.04 1.46 1.53 3iecG1 LYS 955 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 3iecG1 LYS 955 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 3iecG1 LYS 955 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 3iecG1 LYS 955 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 3iecG1 VAL 956 H 0.00 0.22 0.13 -0.55 8.24 8.04 3iecG1 VAL 956 HA 0.00 0.15 0.84 -0.75 4.13 4.37 3iecG1 VAL 956 HB -0.00 0.01 0.02 -0.04 2.12 2.11 3iecG1 VAL 956 HG13 -0.00 -0.04 -0.33 -0.04 0.97 0.56 3iecG1 VAL 956 HG23 0.01 0.07 -0.20 -0.04 0.95 0.78 3iecG1 ASP 957 H 0.00 0.17 0.07 -0.55 8.40 8.09 3iecG1 ASP 957 HA -0.00 0.13 0.60 -0.75 4.63 4.60 3iecG1 ASP 957 HB2 -0.00 -0.02 0.12 -0.04 2.71 2.76 3iecG1 ASP 957 HB3 -0.00 0.03 0.03 -0.04 2.70 2.72 3iecG1 ASP 958 H -0.00 0.10 -0.13 -0.55 8.40 7.81 3iecG1 ASP 958 HA -0.00 0.23 0.97 -0.75 4.63 5.07 3iecG1 ASP 958 HB2 -0.00 0.05 -0.12 -0.04 2.71 2.59 3iecG1 ASP 958 HB3 -0.00 0.00 0.12 -0.04 2.70 2.78 3iecG1 LEU 959 H -0.01 0.29 0.01 -0.55 8.37 8.12 3iecG1 LEU 959 HA -0.01 0.06 0.24 -0.75 4.35 3.88 3iecG1 LEU 959 HB2 -0.01 0.02 0.06 -0.04 1.64 1.67 3iecG1 LEU 959 HB3 -0.02 0.06 0.08 -0.04 1.64 1.72 3iecG1 LEU 959 HG -0.01 -0.01 -0.07 -0.04 1.64 1.51 3iecG1 LEU 959 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 3iecG1 LEU 959 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.83 3iecG1 SER 960 H -0.01 0.02 -0.41 -0.55 8.46 7.52 3iecG1 SER 960 HA -0.01 0.10 0.48 -0.75 4.49 4.31 3iecG1 SER 960 HB2 -0.00 -0.02 -0.07 -0.04 3.95 3.82 3iecG1 SER 960 HB3 -0.00 0.04 0.08 -0.04 3.93 4.00 3iecG1 LYS 961 H -0.01 0.30 -0.44 -0.55 8.42 7.72 3iecG1 LYS 961 HA -0.01 0.17 0.14 -0.75 4.32 3.87 3iecG1 LYS 961 HB2 -0.00 -0.02 0.05 -0.04 1.87 1.86 3iecG1 LYS 961 HB3 -0.00 0.03 0.10 -0.04 1.79 1.87 3iecG1 LYS 961 HG2 -0.00 0.16 0.00 -0.04 1.46 1.58 3iecG1 LYS 961 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.37 3iecG1 LYS 961 HD2 -0.00 -0.01 -0.09 -0.04 1.69 1.54 3iecG1 LYS 961 HD3 -0.00 0.21 -0.46 -0.04 1.68 1.38 3iecG1 LYS 961 HE2 -0.00 -0.09 -0.27 -0.04 2.99 2.59 3iecG1 LYS 961 HE3 -0.00 -0.02 -0.09 -0.04 2.99 2.84