============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 5 0.900 -1.477 -37.122 13.606 -99.200 -91.000 HIS 10 0.900 5.030 -45.197 8.809 -99.200 -91.000 TYR 29 0.840 10.062 -36.473 16.664 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m51P1 ARG 926 HA 0.10 0.05 0.19 -0.75 4.34 3.93 3m51P1 ARG 926 HB2 -0.02 -0.05 0.03 -0.04 1.90 1.82 3m51P1 ARG 926 HB3 -0.11 0.04 -0.04 -0.04 1.80 1.65 3m51P1 ARG 926 HG2 -0.03 0.02 0.03 -0.04 1.67 1.66 3m51P1 ARG 926 HG3 -0.01 0.00 0.03 -0.04 1.67 1.66 3m51P1 ARG 926 HD2 -0.04 0.03 0.00 -0.04 3.22 3.17 3m51P1 ARG 926 HD3 -0.05 0.00 -0.00 -0.04 3.22 3.12 3m51P1 ARG 927 H 0.04 0.25 0.12 -0.55 8.46 8.32 3m51P1 ARG 927 HA 0.10 0.14 0.53 -0.75 4.34 4.36 3m51P1 ARG 927 HB2 0.08 0.03 0.08 -0.04 1.90 2.05 3m51P1 ARG 927 HB3 0.13 -0.01 0.04 -0.04 1.80 1.92 3m51P1 ARG 927 HG2 -0.06 0.02 -0.03 -0.04 1.67 1.57 3m51P1 ARG 927 HG3 -0.01 0.03 0.06 -0.04 1.67 1.71 3m51P1 ARG 927 HD2 -0.04 0.03 0.01 -0.04 3.22 3.18 3m51P1 ARG 927 HD3 -0.19 -0.01 -0.01 -0.04 3.22 2.97 3m51P1 GLU 928 H 0.09 0.00 -0.01 -0.55 8.60 8.13 3m51P1 GLU 928 HA 0.10 -0.05 0.53 -0.75 4.29 4.12 3m51P1 GLU 928 HB2 0.03 0.07 -0.04 -0.04 2.09 2.10 3m51P1 GLU 928 HB3 0.05 0.05 -0.02 -0.04 1.99 2.03 3m51P1 GLU 928 HG2 0.05 0.07 -0.17 -0.04 2.34 2.24 3m51P1 GLU 928 HG3 0.03 0.05 -0.03 -0.04 2.34 2.35 3m51P1 LEU 929 H 0.15 0.00 -0.80 -0.55 8.37 7.18 3m51P1 LEU 929 HA 0.05 0.19 0.77 -0.75 4.35 4.62 3m51P1 LEU 929 HB2 0.31 -0.01 0.01 -0.04 1.64 1.90 3m51P1 LEU 929 HB3 0.21 0.02 -0.07 -0.04 1.64 1.77 3m51P1 LEU 929 HG 0.08 -0.03 -0.11 -0.04 1.64 1.54 3m51P1 LEU 929 HD13 0.13 0.01 -0.01 -0.04 0.93 1.02 3m51P1 LEU 929 HD23 0.02 0.01 0.01 -0.04 0.89 0.90 3m51P1 HIS 930 H 0.24 0.20 -0.18 -0.55 8.41 8.12 3m51P1 HIS 930 HA 0.03 0.21 0.87 -0.75 4.63 4.99 3m51P1 HIS 930 HB2 0.03 0.10 0.12 -0.04 3.26 3.48 3m51P1 HIS 930 HB3 0.03 -0.07 0.19 -0.04 3.20 3.30 3m51P1 HIS 930 HD2 0.01 -0.03 0.01 -0.04 6.97 6.91 3m51P1 HIS 930 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 3m51P1 THR 931 H 0.12 0.23 -0.17 -0.55 8.28 7.92 3m51P1 THR 931 HA 0.09 0.21 0.70 -0.75 4.39 4.63 3m51P1 THR 931 HB 0.17 -0.12 0.16 -0.04 4.32 4.49 3m51P1 THR 931 HG23 0.20 0.01 -0.24 -0.04 1.22 1.14 3m51P1 LEU 932 H 0.02 0.30 0.20 -0.55 8.37 8.35 3m51P1 LEU 932 HA -0.01 0.09 0.43 -0.75 4.35 4.10 3m51P1 LEU 932 HB2 -0.03 0.06 0.15 -0.04 1.64 1.78 3m51P1 LEU 932 HB3 -0.02 -0.01 0.17 -0.04 1.64 1.73 3m51P1 LEU 932 HG -0.03 0.02 -0.16 -0.04 1.64 1.43 3m51P1 LEU 932 HD13 -0.06 -0.00 0.07 -0.04 0.93 0.90 3m51P1 LEU 932 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 3m51P1 LYS 933 H -0.05 0.05 -0.15 -0.55 8.42 7.72 3m51P1 LYS 933 HA -0.09 0.11 0.37 -0.75 4.32 3.96 3m51P1 LYS 933 HB2 -0.32 0.26 0.09 -0.04 1.87 1.85 3m51P1 LYS 933 HB3 -0.50 -0.11 0.03 -0.04 1.79 1.16 3m51P1 LYS 933 HG2 -0.29 -0.04 -0.28 -0.04 1.46 0.82 3m51P1 LYS 933 HG3 -0.25 0.03 -0.09 -0.04 1.46 1.11 3m51P1 LYS 933 HD2 -0.81 0.04 -0.48 -0.04 1.69 0.40 3m51P1 LYS 933 HD3 -2.49 -0.10 -0.20 -0.04 1.68 -1.15 3m51P1 LYS 933 HE2 -0.20 0.17 0.03 -0.04 2.99 2.95 3m51P1 LYS 933 HE3 -0.19 -0.06 -0.01 -0.04 2.99 2.69 3m51P1 GLY 934 H 0.07 0.12 -0.15 -0.55 8.43 7.92 3m51P1 GLY 934 HA2 0.08 0.03 0.30 -0.51 4.01 3.91 3m51P1 GLY 934 HA3 0.13 0.13 0.10 -0.51 4.01 3.86 3m51P1 HIS 935 H 0.15 0.50 -0.11 -0.55 8.41 8.40 3m51P1 HIS 935 HA 0.01 0.07 0.46 -0.75 4.63 4.42 3m51P1 HIS 935 HB2 0.00 0.09 0.07 -0.04 3.26 3.38 3m51P1 HIS 935 HB3 -0.00 0.03 0.16 -0.04 3.20 3.35 3m51P1 HIS 935 HD2 -0.01 0.01 -0.36 -0.04 6.97 6.57 3m51P1 HIS 935 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.70 3m51P1 VAL 936 H 0.14 0.64 -0.04 -0.55 8.24 8.43 3m51P1 VAL 936 HA 0.15 -0.04 0.38 -0.75 4.13 3.86 3m51P1 VAL 936 HB 0.01 0.10 0.13 -0.04 2.12 2.32 3m51P1 VAL 936 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.90 3m51P1 VAL 936 HG23 0.04 0.26 0.14 -0.04 0.95 1.35 3m51P1 GLU 937 H 0.01 0.52 -0.28 -0.55 8.60 8.30 3m51P1 GLU 937 HA -0.01 0.00 0.36 -0.75 4.29 3.90 3m51P1 GLU 937 HB2 0.01 0.09 0.12 -0.04 2.09 2.27 3m51P1 GLU 937 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 3m51P1 GLU 937 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.24 3m51P1 GLU 937 HG3 -0.03 0.23 0.04 -0.04 2.34 2.55 3m51P1 ALA 938 H -0.04 0.49 -0.14 -0.55 8.40 8.16 3m51P1 ALA 938 HA -0.03 -0.00 0.52 -0.75 4.34 4.07 3m51P1 ALA 938 HB3 -0.11 0.01 0.17 -0.04 1.41 1.45 3m51P1 VAL 939 H -0.17 0.55 0.07 -0.55 8.24 8.15 3m51P1 VAL 939 HA -0.08 -0.02 0.35 -0.75 4.13 3.62 3m51P1 VAL 939 HB -0.03 0.09 0.17 -0.04 2.12 2.30 3m51P1 VAL 939 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 3m51P1 VAL 939 HG23 -0.23 0.03 0.05 -0.04 0.95 0.76 3m51P1 VAL 940 H -0.02 0.63 -0.07 -0.55 8.24 8.24 3m51P1 VAL 940 HA -0.01 -0.06 0.28 -0.75 4.13 3.59 3m51P1 VAL 940 HB -0.00 -0.06 0.08 -0.04 2.12 2.10 3m51P1 VAL 940 HG13 -0.01 0.18 0.11 -0.04 0.97 1.21 3m51P1 VAL 940 HG23 -0.00 -0.02 -0.15 -0.04 0.95 0.74 3m51P1 LYS 941 H -0.02 0.40 -0.40 -0.55 8.42 7.85 3m51P1 LYS 941 HA -0.01 0.05 0.44 -0.75 4.32 4.05 3m51P1 LYS 941 HB2 -0.01 0.03 0.15 -0.04 1.87 2.01 3m51P1 LYS 941 HB3 -0.02 0.13 0.25 -0.04 1.79 2.11 3m51P1 LYS 941 HG2 -0.01 -0.02 -0.22 -0.04 1.46 1.18 3m51P1 LYS 941 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.40 3m51P1 LYS 941 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 3m51P1 LYS 941 HD3 -0.01 0.00 0.02 -0.04 1.68 1.66 3m51P1 LYS 941 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 3m51P1 LYS 941 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3m51P1 LEU 942 H -0.02 0.52 0.09 -0.55 8.37 8.41 3m51P1 LEU 942 HA -0.01 0.01 0.46 -0.75 4.35 4.05 3m51P1 LEU 942 HB2 -0.03 0.08 0.18 -0.04 1.64 1.82 3m51P1 LEU 942 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.55 3m51P1 LEU 942 HG -0.02 0.04 0.08 -0.04 1.64 1.69 3m51P1 LEU 942 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 3m51P1 LEU 942 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.85 3m51P1 LYS 943 H -0.01 0.80 -0.08 -0.55 8.42 8.57 3m51P1 LYS 943 HA -0.01 0.02 0.36 -0.75 4.32 3.94 3m51P1 LYS 943 HB2 -0.01 0.09 0.04 -0.04 1.87 1.96 3m51P1 LYS 943 HB3 -0.00 -0.07 0.15 -0.04 1.79 1.83 3m51P1 LYS 943 HG2 -0.01 0.06 0.01 -0.04 1.46 1.48 3m51P1 LYS 943 HG3 -0.00 -0.06 -0.01 -0.04 1.46 1.34 3m51P1 LYS 943 HD2 -0.00 0.01 0.05 -0.04 1.69 1.70 3m51P1 LYS 943 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 3m51P1 LYS 943 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 3m51P1 LYS 943 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3m51P1 GLY 944 H -0.01 0.40 -1.16 -0.55 8.43 7.11 3m51P1 GLY 944 HA2 -0.00 0.07 0.28 -0.51 4.01 3.85 3m51P1 GLY 944 HA3 -0.00 -0.06 0.35 -0.51 4.01 3.79 3m51P1 LEU 945 H -0.00 0.04 -0.97 -0.55 8.37 6.89 3m51P1 LEU 945 HA -0.00 -0.07 0.37 -0.75 4.35 3.90 3m51P1 LEU 945 HB2 -0.00 0.00 0.07 -0.04 1.64 1.67 3m51P1 LEU 945 HB3 -0.00 0.10 0.17 -0.04 1.64 1.87 3m51P1 LEU 945 HG -0.00 -0.08 -0.11 -0.04 1.64 1.40 3m51P1 LEU 945 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 3m51P1 LEU 945 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 3m51P1 ASP 946 H -0.00 0.09 0.26 -0.55 8.40 8.20 3m51P1 ASP 946 HA -0.00 0.18 0.49 -0.75 4.63 4.54 3m51P1 ASP 946 HB2 -0.00 -0.04 0.14 -0.04 2.71 2.78 3m51P1 ASP 946 HB3 -0.00 0.11 0.17 -0.04 2.70 2.94 3m51P1 ILE 947 H -0.00 -0.04 -0.41 -0.55 8.25 7.25 3m51P1 ILE 947 HA -0.00 0.01 0.46 -0.75 4.18 3.90 3m51P1 ILE 947 HB -0.00 0.01 0.02 -0.04 1.89 1.87 3m51P1 ILE 947 HG12 -0.00 -0.03 -0.11 -0.04 1.49 1.31 3m51P1 ILE 947 HG13 -0.00 0.03 -0.17 -0.04 1.21 1.02 3m51P1 ILE 947 HG23 -0.00 -0.02 0.00 -0.04 0.93 0.88 3m51P1 ILE 947 HD13 -0.00 0.02 -0.70 -0.04 0.88 0.15 3m51P1 GLU 948 H -0.00 0.06 0.11 -0.55 8.60 8.22 3m51P1 GLU 948 HA -0.00 0.18 0.69 -0.75 4.29 4.40 3m51P1 GLU 948 HB2 -0.00 -0.04 0.12 -0.04 2.09 2.12 3m51P1 GLU 948 HB3 -0.00 0.01 0.00 -0.04 1.99 1.96 3m51P1 GLU 948 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.31 3m51P1 GLU 948 HG3 -0.00 0.08 -0.06 -0.04 2.34 2.32 3m51P1 THR 949 H -0.00 0.11 0.10 -0.55 8.28 7.94 3m51P1 THR 949 HA -0.01 0.01 0.27 -0.75 4.39 3.91 3m51P1 THR 949 HB -0.00 -0.03 -0.00 -0.04 4.32 4.24 3m51P1 THR 949 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.93 3m51P1 ILE 950 H -0.01 0.12 0.03 -0.55 8.25 7.84 3m51P1 ILE 950 HA -0.01 0.15 0.94 -0.75 4.18 4.50 3m51P1 ILE 950 HB -0.01 0.02 0.07 -0.04 1.89 1.94 3m51P1 ILE 950 HG12 -0.02 0.15 -0.30 -0.04 1.49 1.28 3m51P1 ILE 950 HG13 -0.01 -0.02 -0.02 -0.04 1.21 1.12 3m51P1 ILE 950 HG23 -0.01 -0.01 0.05 -0.04 0.93 0.91 3m51P1 ILE 950 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.79 3m51P1 GLN 951 H -0.01 0.15 0.02 -0.55 8.47 8.08 3m51P1 GLN 951 HA -0.02 0.01 0.27 -0.75 4.36 3.86 3m51P1 GLN 951 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.10 3m51P1 GLN 951 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 3m51P1 GLN 951 HG2 -0.01 0.02 0.04 -0.04 2.40 2.40 3m51P1 GLN 951 HG3 -0.02 0.00 -0.11 -0.04 2.39 2.22 3m51P1 GLN 951 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.86 3m51P1 GLN 951 HE22 -0.01 0.00 -0.07 -0.04 7.69 7.57 3m51P1 GLN 952 H -0.05 0.22 0.18 -0.55 8.47 8.28 3m51P1 GLN 952 HA -0.05 -0.01 0.35 -0.75 4.36 3.90 3m51P1 GLN 952 HB2 -0.09 -0.04 0.09 -0.04 2.15 2.07 3m51P1 GLN 952 HB3 -0.05 0.20 0.18 -0.04 2.02 2.31 3m51P1 GLN 952 HG2 -0.06 0.22 -0.24 -0.04 2.40 2.28 3m51P1 GLN 952 HG3 -0.14 -0.08 -0.05 -0.04 2.39 2.08 3m51P1 GLN 952 HE21 -0.04 -0.01 -0.09 -0.04 6.97 6.80 3m51P1 GLN 952 HE22 -0.06 -0.00 -0.04 -0.04 7.69 7.55 3m51P1 SER 953 H -0.06 0.10 0.10 -0.55 8.46 8.06 3m51P1 SER 953 HA -0.06 0.21 0.79 -0.75 4.49 4.67 3m51P1 SER 953 HB2 -0.00 0.01 0.00 -0.04 3.95 3.92 3m51P1 SER 953 HB3 0.04 -0.05 0.16 -0.04 3.93 4.03 3m51P1 TYR 954 H 0.15 0.20 0.13 -0.55 8.29 8.22 3m51P1 TYR 954 HA 0.02 0.08 0.95 -0.75 4.56 4.86 3m51P1 TYR 954 HB2 0.01 0.02 0.18 -0.04 3.06 3.22 3m51P1 TYR 954 HB3 0.01 0.03 -0.00 -0.04 2.98 2.98 3m51P1 TYR 954 HD2 0.02 -0.01 -0.00 -0.04 7.15 7.11 3m51P1 TYR 954 HE2 0.02 0.00 -0.05 -0.04 6.85 6.77 3m51P1 ASP 955 H 0.05 0.15 0.18 -0.55 8.40 8.23 3m51P1 ASP 955 HA 0.06 0.19 0.99 -0.75 4.63 5.12 3m51P1 ASP 955 HB2 0.02 0.11 0.01 -0.04 2.71 2.81 3m51P1 ASP 955 HB3 0.02 0.02 -0.07 -0.04 2.70 2.63 3m51P1 ILE 956 H 0.05 0.17 0.07 -0.55 8.25 7.98 3m51P1 ILE 956 HA 0.07 0.23 0.37 -0.75 4.18 4.09 3m51P1 ILE 956 HB 0.03 -0.02 0.13 -0.04 1.89 1.99 3m51P1 ILE 956 HG12 0.04 -0.04 0.02 -0.04 1.49 1.48 3m51P1 ILE 956 HG13 0.03 0.01 0.04 -0.04 1.21 1.25 3m51P1 ILE 956 HG23 0.03 0.02 0.06 -0.04 0.93 1.00 3m51P1 ILE 956 HD13 0.06 0.03 0.05 -0.04 0.88 0.98