============================================================================= 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 -1.094 -36.500 13.880 -99.200 -91.000 HIS 10 0.900 5.068 -45.027 9.584 -99.200 -91.000 TYR 29 0.840 10.543 -36.393 17.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m50P1 ARG 926 HA 0.23 0.04 0.24 -0.75 4.34 4.09 3m50P1 ARG 926 HB2 0.02 -0.03 0.06 -0.04 1.90 1.91 3m50P1 ARG 926 HB3 0.03 0.03 -0.02 -0.04 1.80 1.80 3m50P1 ARG 926 HG2 0.07 0.01 0.05 -0.04 1.67 1.76 3m50P1 ARG 926 HG3 0.02 0.02 0.05 -0.04 1.67 1.72 3m50P1 ARG 926 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 3m50P1 ARG 926 HD3 -0.02 0.01 0.00 -0.04 3.22 3.17 3m50P1 ARG 927 H 0.03 0.26 0.13 -0.55 8.46 8.33 3m50P1 ARG 927 HA 0.05 0.10 0.58 -0.75 4.34 4.32 3m50P1 ARG 927 HB2 0.04 0.04 0.02 -0.04 1.90 1.96 3m50P1 ARG 927 HB3 -0.04 -0.01 0.08 -0.04 1.80 1.79 3m50P1 ARG 927 HG2 -0.06 -0.01 0.03 -0.04 1.67 1.60 3m50P1 ARG 927 HG3 -0.02 0.06 0.11 -0.04 1.67 1.78 3m50P1 ARG 927 HD2 -0.06 0.03 0.01 -0.04 3.22 3.16 3m50P1 ARG 927 HD3 -0.27 -0.02 0.01 -0.04 3.22 2.89 3m50P1 GLU 928 H 0.05 0.22 -0.07 -0.55 8.60 8.25 3m50P1 GLU 928 HA 0.08 0.01 0.55 -0.75 4.29 4.18 3m50P1 GLU 928 HB2 0.01 0.07 -0.05 -0.04 2.09 2.08 3m50P1 GLU 928 HB3 0.03 0.03 -0.03 -0.04 1.99 1.98 3m50P1 GLU 928 HG2 0.01 0.06 -0.08 -0.04 2.34 2.29 3m50P1 GLU 928 HG3 0.02 0.03 0.00 -0.04 2.34 2.35 3m50P1 LEU 929 H 0.05 0.03 -0.40 -0.55 8.37 7.49 3m50P1 LEU 929 HA -0.06 0.17 0.66 -0.75 4.35 4.37 3m50P1 LEU 929 HB2 0.03 0.03 0.10 -0.04 1.64 1.76 3m50P1 LEU 929 HB3 -0.33 0.02 0.01 -0.04 1.64 1.29 3m50P1 LEU 929 HG 0.02 -0.04 -0.04 -0.04 1.64 1.54 3m50P1 LEU 929 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 3m50P1 LEU 929 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.75 3m50P1 HIS 930 H 0.11 0.45 -0.06 -0.55 8.41 8.36 3m50P1 HIS 930 HA 0.03 0.22 0.57 -0.75 4.63 4.69 3m50P1 HIS 930 HB2 0.01 0.17 0.13 -0.04 3.26 3.53 3m50P1 HIS 930 HB3 0.01 -0.08 0.13 -0.04 3.20 3.22 3m50P1 HIS 930 HD2 0.01 -0.02 0.07 -0.04 6.97 6.98 3m50P1 HIS 930 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.68 3m50P1 THR 931 H 0.10 0.21 -0.32 -0.55 8.28 7.72 3m50P1 THR 931 HA 0.10 0.31 1.27 -0.75 4.39 5.31 3m50P1 THR 931 HB 0.21 -0.05 0.21 -0.04 4.32 4.66 3m50P1 THR 931 HG23 0.12 0.02 -0.18 -0.04 1.22 1.14 3m50P1 LEU 932 H 0.06 0.24 0.20 -0.55 8.37 8.32 3m50P1 LEU 932 HA 0.01 0.13 0.49 -0.75 4.35 4.23 3m50P1 LEU 932 HB2 -0.01 0.07 0.15 -0.04 1.64 1.80 3m50P1 LEU 932 HB3 0.01 -0.05 0.21 -0.04 1.64 1.77 3m50P1 LEU 932 HG 0.00 -0.01 -0.17 -0.04 1.64 1.42 3m50P1 LEU 932 HD13 -0.05 0.01 0.02 -0.04 0.93 0.87 3m50P1 LEU 932 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 3m50P1 LYS 933 H 0.03 0.09 -0.03 -0.55 8.42 7.96 3m50P1 LYS 933 HA -0.03 0.07 0.17 -0.75 4.32 3.77 3m50P1 LYS 933 HB2 -0.22 0.19 -0.00 -0.04 1.87 1.80 3m50P1 LYS 933 HB3 -0.24 -0.11 -0.01 -0.04 1.79 1.39 3m50P1 LYS 933 HG2 -0.23 -0.00 -0.36 -0.04 1.46 0.83 3m50P1 LYS 933 HG3 -0.19 0.02 -0.13 -0.04 1.46 1.12 3m50P1 LYS 933 HD2 -0.67 0.00 -0.57 -0.04 1.69 0.41 3m50P1 LYS 933 HD3 -1.88 -0.06 -0.23 -0.04 1.68 -0.52 3m50P1 LYS 933 HE2 -0.21 -0.03 -0.08 -0.04 2.99 2.63 3m50P1 LYS 933 HE3 -0.29 0.42 -0.00 -0.04 2.99 3.08 3m50P1 GLY 934 H 0.21 0.07 -0.21 -0.55 8.43 7.96 3m50P1 GLY 934 HA2 0.13 -0.01 0.41 -0.51 4.01 4.03 3m50P1 GLY 934 HA3 0.15 0.22 0.14 -0.51 4.01 4.01 3m50P1 HIS 935 H 0.17 0.65 -0.02 -0.55 8.41 8.66 3m50P1 HIS 935 HA 0.01 -0.02 0.50 -0.75 4.63 4.37 3m50P1 HIS 935 HB2 0.00 0.15 0.14 -0.04 3.26 3.51 3m50P1 HIS 935 HB3 0.01 0.08 0.22 -0.04 3.20 3.46 3m50P1 HIS 935 HD2 -0.00 -0.01 -0.35 -0.04 6.97 6.56 3m50P1 HIS 935 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 3m50P1 VAL 936 H 0.13 0.72 -0.10 -0.55 8.24 8.43 3m50P1 VAL 936 HA 0.15 0.01 0.21 -0.75 4.13 3.74 3m50P1 VAL 936 HB 0.03 0.05 -0.00 -0.04 2.12 2.16 3m50P1 VAL 936 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.88 3m50P1 VAL 936 HG23 0.08 0.03 -0.03 -0.04 0.95 0.99 3m50P1 GLU 937 H 0.03 0.42 -0.48 -0.55 8.60 8.03 3m50P1 GLU 937 HA -0.00 0.06 0.58 -0.75 4.29 4.17 3m50P1 GLU 937 HB2 0.02 0.07 0.17 -0.04 2.09 2.31 3m50P1 GLU 937 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 3m50P1 GLU 937 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.21 3m50P1 GLU 937 HG3 -0.00 0.38 0.05 -0.04 2.34 2.73 3m50P1 ALA 938 H -0.03 0.54 0.11 -0.55 8.40 8.48 3m50P1 ALA 938 HA -0.04 -0.00 0.51 -0.75 4.34 4.05 3m50P1 ALA 938 HB3 -0.11 0.02 0.16 -0.04 1.41 1.44 3m50P1 VAL 939 H -0.16 0.61 -0.14 -0.55 8.24 8.00 3m50P1 VAL 939 HA -0.09 -0.02 0.16 -0.75 4.13 3.42 3m50P1 VAL 939 HB -0.04 0.10 0.07 -0.04 2.12 2.21 3m50P1 VAL 939 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.82 3m50P1 VAL 939 HG23 -0.29 0.03 0.05 -0.04 0.95 0.69 3m50P1 VAL 940 H -0.03 0.33 -0.40 -0.55 8.24 7.59 3m50P1 VAL 940 HA -0.01 0.03 0.72 -0.75 4.13 4.12 3m50P1 VAL 940 HB -0.00 -0.07 0.06 -0.04 2.12 2.07 3m50P1 VAL 940 HG13 -0.00 -0.07 0.19 -0.04 0.97 1.05 3m50P1 VAL 940 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 3m50P1 LYS 941 H -0.02 0.68 0.10 -0.55 8.42 8.63 3m50P1 LYS 941 HA -0.01 0.03 0.58 -0.75 4.32 4.17 3m50P1 LYS 941 HB2 -0.01 -0.00 0.15 -0.04 1.87 1.97 3m50P1 LYS 941 HB3 -0.02 0.06 0.20 -0.04 1.79 1.99 3m50P1 LYS 941 HG2 -0.01 -0.01 -0.13 -0.04 1.46 1.27 3m50P1 LYS 941 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.47 3m50P1 LYS 941 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 3m50P1 LYS 941 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 3m50P1 LYS 941 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 3m50P1 LYS 941 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 3m50P1 LEU 942 H -0.03 0.69 -0.10 -0.55 8.37 8.39 3m50P1 LEU 942 HA -0.02 0.02 0.44 -0.75 4.35 4.04 3m50P1 LEU 942 HB2 -0.04 0.10 0.06 -0.04 1.64 1.72 3m50P1 LEU 942 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.55 3m50P1 LEU 942 HG -0.02 -0.02 0.01 -0.04 1.64 1.58 3m50P1 LEU 942 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.80 3m50P1 LEU 942 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 3m50P1 LYS 943 H -0.02 0.63 0.04 -0.55 8.42 8.52 3m50P1 LYS 943 HA -0.01 -0.00 0.27 -0.75 4.32 3.83 3m50P1 LYS 943 HB2 -0.01 0.00 0.18 -0.04 1.87 2.01 3m50P1 LYS 943 HB3 -0.00 -0.07 0.17 -0.04 1.79 1.85 3m50P1 LYS 943 HG2 -0.01 0.14 0.17 -0.04 1.46 1.72 3m50P1 LYS 943 HG3 -0.00 -0.07 0.06 -0.04 1.46 1.41 3m50P1 LYS 943 HD2 -0.00 -0.01 0.06 -0.04 1.69 1.69 3m50P1 LYS 943 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3m50P1 LYS 943 HE2 0.00 -0.01 0.02 -0.04 2.99 2.97 3m50P1 LYS 943 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 3m50P1 GLY 944 H -0.01 0.34 -1.30 -0.55 8.43 6.91 3m50P1 GLY 944 HA2 -0.01 0.07 0.26 -0.51 4.01 3.82 3m50P1 GLY 944 HA3 -0.00 -0.04 0.51 -0.51 4.01 3.96 3m50P1 LEU 945 H -0.01 0.31 -0.24 -0.55 8.37 7.88 3m50P1 LEU 945 HA -0.00 -0.04 0.17 -0.75 4.35 3.73 3m50P1 LEU 945 HB2 -0.00 0.04 0.10 -0.04 1.64 1.73 3m50P1 LEU 945 HB3 -0.00 0.03 0.07 -0.04 1.64 1.70 3m50P1 LEU 945 HG -0.00 -0.12 0.00 -0.04 1.64 1.48 3m50P1 LEU 945 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.90 3m50P1 LEU 945 HD23 -0.00 0.00 0.00 -0.04 0.89 0.85 3m50P1 ASP 946 H -0.00 0.10 0.22 -0.55 8.40 8.17 3m50P1 ASP 946 HA -0.00 0.13 0.48 -0.75 4.63 4.49 3m50P1 ASP 946 HB2 -0.00 -0.05 0.07 -0.04 2.71 2.69 3m50P1 ASP 946 HB3 -0.00 0.05 0.14 -0.04 2.70 2.85 3m50P1 ILE 947 H -0.00 -0.05 -0.37 -0.55 8.25 7.28 3m50P1 ILE 947 HA -0.00 -0.03 0.27 -0.75 4.18 3.67 3m50P1 ILE 947 HB -0.00 0.08 -0.01 -0.04 1.89 1.92 3m50P1 ILE 947 HG12 -0.00 -0.03 -0.05 -0.04 1.49 1.37 3m50P1 ILE 947 HG13 -0.00 -0.06 -0.10 -0.04 1.21 1.00 3m50P1 ILE 947 HG23 -0.00 -0.02 0.02 -0.04 0.93 0.88 3m50P1 ILE 947 HD13 -0.00 0.02 -0.32 -0.04 0.88 0.54 3m50P1 GLU 948 H -0.00 0.02 0.15 -0.55 8.60 8.23 3m50P1 GLU 948 HA -0.00 0.11 0.55 -0.75 4.29 4.19 3m50P1 GLU 948 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.11 3m50P1 GLU 948 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.01 3m50P1 GLU 948 HG2 -0.00 0.06 0.05 -0.04 2.34 2.40 3m50P1 GLU 948 HG3 -0.00 -0.00 0.09 -0.04 2.34 2.38 3m50P1 THR 949 H -0.01 0.06 0.13 -0.55 8.28 7.92 3m50P1 THR 949 HA -0.01 0.02 0.22 -0.75 4.39 3.87 3m50P1 THR 949 HB -0.01 -0.04 0.09 -0.04 4.32 4.31 3m50P1 THR 949 HG23 -0.01 0.06 -0.08 -0.04 1.22 1.14 3m50P1 ILE 950 H -0.01 0.08 0.13 -0.55 8.25 7.90 3m50P1 ILE 950 HA -0.01 0.13 0.61 -0.75 4.18 4.15 3m50P1 ILE 950 HB -0.01 0.04 0.06 -0.04 1.89 1.94 3m50P1 ILE 950 HG12 -0.02 -0.03 -0.18 -0.04 1.49 1.22 3m50P1 ILE 950 HG13 -0.02 -0.01 -0.10 -0.04 1.21 1.04 3m50P1 ILE 950 HG23 -0.01 0.01 0.02 -0.04 0.93 0.90 3m50P1 ILE 950 HD13 -0.01 0.01 0.00 -0.04 0.88 0.84 3m50P1 GLN 951 H -0.02 0.14 0.14 -0.55 8.47 8.19 3m50P1 GLN 951 HA -0.03 0.20 0.79 -0.75 4.36 4.56 3m50P1 GLN 951 HB2 -0.02 0.02 0.00 -0.04 2.15 2.11 3m50P1 GLN 951 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 3m50P1 GLN 951 HG2 -0.02 -0.02 0.08 -0.04 2.40 2.41 3m50P1 GLN 951 HG3 -0.02 0.00 -0.04 -0.04 2.39 2.28 3m50P1 GLN 951 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.86 3m50P1 GLN 951 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.59 3m50P1 GLN 952 H -0.07 0.35 0.25 -0.55 8.47 8.46 3m50P1 GLN 952 HA -0.06 0.12 0.74 -0.75 4.36 4.41 3m50P1 GLN 952 HB2 -0.11 0.08 0.03 -0.04 2.15 2.11 3m50P1 GLN 952 HB3 -0.05 0.04 -0.00 -0.04 2.02 1.97 3m50P1 GLN 952 HG2 -0.05 -0.07 -0.62 -0.04 2.40 1.62 3m50P1 GLN 952 HG3 -0.10 0.02 -0.11 -0.04 2.39 2.16 3m50P1 GLN 952 HE21 -0.01 -0.01 -0.12 -0.04 6.97 6.80 3m50P1 GLN 952 HE22 -0.04 0.05 -0.13 -0.04 7.69 7.53 3m50P1 SER 953 H -0.08 0.17 0.15 -0.55 8.46 8.15 3m50P1 SER 953 HA -0.19 0.20 0.81 -0.75 4.49 4.56 3m50P1 SER 953 HB2 -0.01 0.07 -0.06 -0.04 3.95 3.91 3m50P1 SER 953 HB3 -0.01 0.02 0.15 -0.04 3.93 4.05 3m50P1 TYR 954 H 0.09 0.20 0.16 -0.55 8.29 8.19 3m50P1 TYR 954 HA 0.02 0.03 0.69 -0.75 4.56 4.54 3m50P1 TYR 954 HB2 0.01 0.02 0.15 -0.04 3.06 3.21 3m50P1 TYR 954 HB3 0.02 0.05 -0.04 -0.04 2.98 2.97 3m50P1 TYR 954 HD2 0.02 -0.01 0.03 -0.04 7.15 7.14 3m50P1 TYR 954 HE2 0.02 0.00 -0.05 -0.04 6.85 6.78 3m50P1 ASP 955 H 0.11 0.15 0.32 -0.55 8.40 8.44 3m50P1 ASP 955 HA 0.07 0.24 0.82 -0.75 4.63 5.01 3m50P1 ASP 955 HB2 0.03 -0.01 0.11 -0.04 2.71 2.80 3m50P1 ASP 955 HB3 0.03 0.07 -0.03 -0.04 2.70 2.74 3m50P1 ILE 956 H 0.04 0.21 0.08 -0.55 8.25 8.04 3m50P1 ILE 956 HA 0.06 0.22 0.03 -0.75 4.18 3.74 3m50P1 ILE 956 HB 0.03 -0.01 0.05 -0.04 1.89 1.91 3m50P1 ILE 956 HG12 0.02 -0.01 -0.04 -0.04 1.49 1.42 3m50P1 ILE 956 HG13 0.01 0.01 0.02 -0.04 1.21 1.22 3m50P1 ILE 956 HG23 0.02 0.01 0.08 -0.04 0.93 1.01 3m50P1 ILE 956 HD13 0.05 0.03 0.07 -0.04 0.88 0.99