============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 22 1.000 3.967 0.138 3.780 -99.200 -91.000 TRP 24 1.040 11.426 -4.950 2.071 -99.200 -91.000 TRP6 24 1.020 12.394 -7.012 1.455 -99.200 -91.000 HIS 31 0.900 -0.364 -0.188 4.792 -99.200 -91.000 HIS 35 0.900 -5.002 1.327 4.191 -99.200 -91.000 HIS 40 0.900 -20.300 5.567 7.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epwA5 GLY 908 HA2 0.01 -0.03 0.12 -0.51 4.01 3.59 2epwA5 GLY 908 HA3 0.01 -0.01 0.19 -0.51 4.01 3.68 2epwA5 SER 909 H 0.00 0.32 0.11 -0.55 8.46 8.35 2epwA5 SER 909 HA -0.00 0.15 0.91 -0.75 4.49 4.80 2epwA5 SER 909 HB2 -0.01 -0.11 0.02 -0.04 3.95 3.82 2epwA5 SER 909 HB3 -0.01 0.09 -0.10 -0.04 3.93 3.87 2epwA5 SER 910 H -0.00 0.21 0.05 -0.55 8.46 8.17 2epwA5 SER 910 HA -0.00 0.23 0.89 -0.75 4.49 4.86 2epwA5 SER 910 HB2 -0.00 0.01 0.13 -0.04 3.95 4.05 2epwA5 SER 910 HB3 -0.00 0.02 0.17 -0.04 3.93 4.08 2epwA5 GLY 911 H -0.00 0.21 -0.39 -0.55 8.43 7.70 2epwA5 GLY 911 HA2 -0.00 0.25 0.78 -0.51 4.01 4.53 2epwA5 GLY 911 HA3 -0.01 0.03 0.31 -0.51 4.01 3.84 2epwA5 SER 912 H -0.00 0.18 -0.47 -0.55 8.46 7.62 2epwA5 SER 912 HA -0.00 0.02 0.58 -0.75 4.49 4.34 2epwA5 SER 912 HB2 -0.00 0.06 0.14 -0.04 3.95 4.11 2epwA5 SER 912 HB3 -0.00 0.00 0.05 -0.04 3.93 3.94 2epwA5 SER 913 H -0.01 0.38 0.06 -0.55 8.46 8.35 2epwA5 SER 913 HA -0.00 0.16 0.45 -0.75 4.49 4.34 2epwA5 SER 913 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 2epwA5 SER 913 HB3 -0.01 -0.10 0.01 -0.04 3.93 3.79 2epwA5 GLY 914 H -0.01 -0.09 -0.00 -0.55 8.43 7.78 2epwA5 GLY 914 HA2 -0.01 -0.02 0.23 -0.51 4.01 3.70 2epwA5 GLY 914 HA3 -0.01 0.31 0.85 -0.51 4.01 4.65 2epwA5 THR 915 H -0.01 -0.12 0.17 -0.55 8.28 7.77 2epwA5 THR 915 HA -0.01 0.31 0.88 -0.75 4.39 4.82 2epwA5 THR 915 HB -0.01 0.07 -0.04 -0.04 4.32 4.30 2epwA5 THR 915 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.07 2epwA5 GLY 916 H -0.01 -0.15 0.13 -0.55 8.43 7.85 2epwA5 GLY 916 HA2 -0.01 0.04 0.25 -0.51 4.01 3.77 2epwA5 GLY 916 HA3 -0.02 0.27 0.72 -0.51 4.01 4.47 2epwA5 GLU 917 H -0.01 -0.03 0.03 -0.55 8.60 8.04 2epwA5 GLU 917 HA -0.03 0.26 0.76 -0.75 4.29 4.52 2epwA5 GLU 917 HB2 -0.02 0.05 0.17 -0.04 2.09 2.25 2epwA5 GLU 917 HB3 -0.02 0.03 -0.03 -0.04 1.99 1.93 2epwA5 GLU 917 HG2 -0.01 -0.17 0.05 -0.04 2.34 2.17 2epwA5 GLU 917 HG3 -0.01 0.05 -0.08 -0.04 2.34 2.25 2epwA5 LYS 918 H -0.02 0.09 -0.66 -0.55 8.42 7.28 2epwA5 LYS 918 HA 0.00 0.13 0.25 -0.75 4.32 3.95 2epwA5 LYS 918 HB2 0.01 -0.01 -0.02 -0.04 1.87 1.81 2epwA5 LYS 918 HB3 -0.01 0.17 -0.07 -0.04 1.79 1.84 2epwA5 LYS 918 HG2 -0.01 -0.24 -0.33 -0.04 1.46 0.84 2epwA5 LYS 918 HG3 0.00 0.04 -0.01 -0.04 1.46 1.46 2epwA5 LYS 918 HD2 -0.01 0.06 -0.10 -0.04 1.69 1.60 2epwA5 LYS 918 HD3 -0.00 -0.07 -0.08 -0.04 1.68 1.49 2epwA5 LYS 918 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 2epwA5 LYS 918 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 2epwA5 PRO 919 HA -0.00 0.09 0.44 -0.51 4.44 4.45 2epwA5 PRO 919 HB2 -0.02 0.04 -0.05 -0.04 2.28 2.21 2epwA5 PRO 919 HB3 -0.03 0.05 0.07 -0.04 2.02 2.07 2epwA5 PRO 919 HG2 -0.03 -0.01 0.05 -0.04 2.03 2.00 2epwA5 PRO 919 HG3 -0.08 0.08 0.01 -0.04 2.03 2.00 2epwA5 PRO 919 HD2 -0.02 0.16 0.08 -0.04 3.68 3.87 2epwA5 PRO 919 HD3 -0.04 0.15 -0.01 -0.04 3.65 3.71 2epwA5 CYS 920 H 0.04 0.25 -0.04 -0.55 8.50 8.20 2epwA5 CYS 920 HA 0.04 0.20 0.89 -0.75 4.58 4.97 2epwA5 CYS 920 HB2 0.10 0.08 0.21 -0.04 2.97 3.32 2epwA5 CYS 920 HB3 0.05 -0.02 0.08 -0.04 2.97 3.04 2epwA5 LYS 921 H 0.06 0.31 -0.09 -0.55 8.42 8.14 2epwA5 LYS 921 HA 0.17 -0.11 0.97 -0.75 4.32 4.59 2epwA5 LYS 921 HB2 0.05 -0.04 -0.05 -0.04 1.87 1.79 2epwA5 LYS 921 HB3 0.05 0.03 0.02 -0.04 1.79 1.84 2epwA5 LYS 921 HG2 0.07 0.11 -0.28 -0.04 1.46 1.32 2epwA5 LYS 921 HG3 0.03 -0.03 -0.09 -0.04 1.46 1.32 2epwA5 LYS 921 HD2 0.05 -0.14 -0.62 -0.04 1.69 0.94 2epwA5 LYS 921 HD3 0.05 0.25 -0.42 -0.04 1.68 1.52 2epwA5 LYS 921 HE2 0.02 -0.05 -0.08 -0.04 2.99 2.85 2epwA5 LYS 921 HE3 0.02 -0.05 -0.11 -0.04 2.99 2.81 2epwA5 CYS 922 H 0.24 0.51 0.26 -0.55 8.50 8.97 2epwA5 CYS 922 HA 0.11 0.04 0.59 -0.75 4.58 4.57 2epwA5 CYS 922 HB2 0.23 0.05 0.09 -0.04 2.97 3.30 2epwA5 CYS 922 HB3 0.28 -0.03 0.11 -0.04 2.97 3.29 2epwA5 THR 923 H 0.05 0.16 0.21 -0.55 8.28 8.15 2epwA5 THR 923 HA 0.04 0.23 0.66 -0.75 4.39 4.57 2epwA5 THR 923 HB 0.01 -0.01 0.03 -0.04 4.32 4.31 2epwA5 THR 923 HG23 0.01 0.02 -0.00 -0.04 1.22 1.20 2epwA5 GLU 924 H -0.00 -0.01 0.04 -0.55 8.60 8.08 2epwA5 GLU 924 HA -0.06 0.10 0.36 -0.75 4.29 3.94 2epwA5 GLU 924 HB2 -0.41 -0.07 0.04 -0.04 2.09 1.61 2epwA5 GLU 924 HB3 -0.40 0.11 0.01 -0.04 1.99 1.67 2epwA5 GLU 924 HG2 -0.11 -0.15 0.10 -0.04 2.34 2.14 2epwA5 GLU 924 HG3 -0.31 0.07 0.04 -0.04 2.34 2.10 2epwA5 CYS 925 H 0.12 -0.15 -0.39 -0.55 8.50 7.53 2epwA5 CYS 925 HA 0.10 0.30 0.88 -0.75 4.58 5.12 2epwA5 CYS 925 HB2 0.19 0.02 0.01 -0.04 2.97 3.15 2epwA5 CYS 925 HB3 0.33 0.06 -0.07 -0.04 2.97 3.25 2epwA5 GLY 926 H 0.12 -0.08 -0.25 -0.55 8.43 7.67 2epwA5 GLY 926 HA2 0.05 0.06 0.37 -0.51 4.01 3.98 2epwA5 GLY 926 HA3 0.04 0.24 0.84 -0.51 4.01 4.62 2epwA5 LYS 927 H 0.11 0.00 -0.28 -0.55 8.42 7.69 2epwA5 LYS 927 HA -0.07 0.03 0.39 -0.75 4.32 3.92 2epwA5 LYS 927 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 2epwA5 LYS 927 HB3 0.09 -0.08 0.07 -0.04 1.79 1.83 2epwA5 LYS 927 HG2 -0.52 -0.03 -0.08 -0.04 1.46 0.79 2epwA5 LYS 927 HG3 -0.67 0.15 -0.16 -0.04 1.46 0.74 2epwA5 LYS 927 HD2 -0.09 0.01 0.01 -0.04 1.69 1.57 2epwA5 LYS 927 HD3 -0.23 -0.02 0.00 -0.04 1.68 1.39 2epwA5 LYS 927 HE2 -0.14 -0.02 0.08 -0.04 2.99 2.87 2epwA5 LYS 927 HE3 -0.12 -0.01 0.02 -0.04 2.99 2.85 2epwA5 ALA 928 H -0.15 0.12 0.24 -0.55 8.40 8.06 2epwA5 ALA 928 HA 0.06 -0.03 0.87 -0.75 4.34 4.49 2epwA5 ALA 928 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 2epwA5 PHE 929 H 0.21 0.35 0.20 -0.55 8.34 8.55 2epwA5 PHE 929 HA 0.04 0.14 0.95 -0.75 4.62 5.00 2epwA5 PHE 929 HB2 0.02 0.31 0.20 -0.04 3.15 3.64 2epwA5 PHE 929 HB3 0.08 -0.17 0.01 -0.04 3.06 2.94 2epwA5 PHE 929 HD2 -0.04 -0.07 -0.10 -0.04 7.28 7.03 2epwA5 PHE 929 HE2 -0.30 0.01 -0.07 -0.04 7.38 6.97 2epwA5 PHE 929 HZ -0.66 0.00 -0.05 -0.04 7.32 6.58 2epwA5 CYS 930 H 0.22 0.20 0.09 -0.55 8.50 8.45 2epwA5 CYS 930 HA 0.01 0.13 0.74 -0.75 4.58 4.70 2epwA5 CYS 930 HB2 0.05 0.06 0.04 -0.04 2.97 3.08 2epwA5 CYS 930 HB3 0.07 -0.01 0.12 -0.04 2.97 3.11 2epwA5 TRP 931 H 0.30 0.23 -0.45 -0.55 7.97 7.50 2epwA5 TRP 931 HA 0.04 0.21 0.68 -0.75 4.62 4.79 2epwA5 TRP 931 HB2 0.09 -0.00 -0.08 -0.04 3.23 3.19 2epwA5 TRP 931 HB3 0.04 -0.22 0.05 -0.04 3.23 3.07 2epwA5 TRP 931 HD1 0.05 -0.13 -0.29 -0.04 7.22 6.81 2epwA5 TRP 931 HE1 0.02 0.02 -0.01 -0.04 10.20 10.18 2epwA5 TRP 931 HE3 0.02 -0.21 0.12 -0.04 7.59 7.47 2epwA5 TRP 931 HZ2 0.01 0.02 0.02 -0.04 7.44 7.46 2epwA5 TRP 931 HZ3 0.01 -0.00 0.05 -0.04 7.13 7.15 2epwA5 TRP 931 HH2 0.01 0.02 0.03 -0.04 7.19 7.21 2epwA5 LYS 932 H 0.37 0.16 0.15 -0.55 8.42 8.55 2epwA5 LYS 932 HA 0.09 0.26 0.76 -0.75 4.32 4.68 2epwA5 LYS 932 HB2 0.07 0.09 0.08 -0.04 1.87 2.07 2epwA5 LYS 932 HB3 0.14 -0.08 0.21 -0.04 1.79 2.02 2epwA5 LYS 932 HG2 0.06 0.05 -0.01 -0.04 1.46 1.51 2epwA5 LYS 932 HG3 0.06 -0.04 -0.19 -0.04 1.46 1.25 2epwA5 LYS 932 HD2 0.03 0.02 -0.01 -0.04 1.69 1.70 2epwA5 LYS 932 HD3 0.03 0.05 -0.01 -0.04 1.68 1.70 2epwA5 LYS 932 HE2 0.03 -0.08 0.02 -0.04 2.99 2.92 2epwA5 LYS 932 HE3 0.04 0.02 0.06 -0.04 2.99 3.07 2epwA5 SER 933 H 0.19 0.17 0.16 -0.55 8.46 8.43 2epwA5 SER 933 HA 0.04 0.11 0.40 -0.75 4.49 4.29 2epwA5 SER 933 HB2 0.07 0.06 0.14 -0.04 3.95 4.17 2epwA5 SER 933 HB3 0.04 -0.00 0.07 -0.04 3.93 4.00 2epwA5 GLN 934 H 0.16 -0.01 -0.51 -0.55 8.47 7.56 2epwA5 GLN 934 HA 0.01 0.12 0.32 -0.75 4.36 4.06 2epwA5 GLN 934 HB2 0.29 -0.05 -0.15 -0.04 2.15 2.20 2epwA5 GLN 934 HB3 0.28 0.09 -0.04 -0.04 2.02 2.31 2epwA5 GLN 934 HG2 -0.09 -0.09 -0.04 -0.04 2.40 2.14 2epwA5 GLN 934 HG3 0.01 0.03 -0.05 -0.04 2.39 2.34 2epwA5 GLN 934 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2epwA5 GLN 934 HE22 -0.03 0.04 -0.01 -0.04 7.69 7.65 2epwA5 LEU 935 H -0.00 0.38 -0.52 -0.55 8.37 7.68 2epwA5 LEU 935 HA -0.47 0.13 0.71 -0.75 4.35 3.97 2epwA5 LEU 935 HB2 -0.15 0.07 0.07 -0.04 1.64 1.59 2epwA5 LEU 935 HB3 -0.04 0.10 0.13 -0.04 1.64 1.79 2epwA5 LEU 935 HG -0.04 -0.03 -0.15 -0.04 1.64 1.38 2epwA5 LEU 935 HD13 -0.27 -0.02 -0.04 -0.04 0.93 0.56 2epwA5 LEU 935 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 2epwA5 ILE 936 H -0.01 0.42 0.05 -0.55 8.25 8.16 2epwA5 ILE 936 HA -0.01 0.07 0.36 -0.75 4.18 3.85 2epwA5 ILE 936 HB 0.01 0.05 0.12 -0.04 1.89 2.03 2epwA5 ILE 936 HG12 0.01 0.03 0.00 -0.04 1.49 1.50 2epwA5 ILE 936 HG13 0.02 0.16 -0.03 -0.04 1.21 1.32 2epwA5 ILE 936 HG23 0.00 0.01 -0.04 -0.04 0.93 0.86 2epwA5 ILE 936 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.74 2epwA5 MET 937 H -0.02 0.31 -0.45 -0.55 8.47 7.75 2epwA5 MET 937 HA -0.02 0.14 0.67 -0.75 4.52 4.56 2epwA5 MET 937 HB2 -0.01 -0.01 0.04 -0.04 2.15 2.13 2epwA5 MET 937 HB3 -0.01 -0.00 0.03 -0.04 2.03 2.00 2epwA5 MET 937 HG2 -0.02 0.07 -0.01 -0.04 2.63 2.63 2epwA5 MET 937 HG3 0.01 0.04 -0.23 -0.04 2.56 2.34 2epwA5 MET 937 HE3 -0.00 -0.00 -0.05 -0.04 2.10 2.01 2epwA5 HIS 938 H -0.02 0.12 -0.35 -0.55 8.41 7.62 2epwA5 HIS 938 HA -0.10 0.04 0.43 -0.75 4.63 4.25 2epwA5 HIS 938 HB2 -0.42 0.13 0.21 -0.04 3.26 3.14 2epwA5 HIS 938 HB3 -0.39 0.06 0.22 -0.04 3.20 3.04 2epwA5 HIS 938 HD2 0.00 -0.01 -0.12 -0.04 6.97 6.80 2epwA5 HIS 938 HE1 0.14 0.01 -0.01 -0.04 7.75 7.84 2epwA5 GLN 939 H -0.02 0.36 -0.41 -0.55 8.47 7.85 2epwA5 GLN 939 HA 0.02 0.07 0.47 -0.75 4.36 4.17 2epwA5 GLN 939 HB2 -0.00 0.11 0.01 -0.04 2.15 2.22 2epwA5 GLN 939 HB3 0.01 0.03 0.00 -0.04 2.02 2.03 2epwA5 GLN 939 HG2 0.08 -0.05 -0.03 -0.04 2.40 2.35 2epwA5 GLN 939 HG3 0.02 0.13 -0.03 -0.04 2.39 2.46 2epwA5 GLN 939 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.88 2epwA5 GLN 939 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2epwA5 ARG 940 H -0.05 0.18 -0.47 -0.55 8.46 7.57 2epwA5 ARG 940 HA -0.03 0.03 0.29 -0.75 4.34 3.88 2epwA5 ARG 940 HB2 -0.03 -0.01 0.16 -0.04 1.90 1.97 2epwA5 ARG 940 HB3 -0.05 0.07 0.11 -0.04 1.80 1.89 2epwA5 ARG 940 HG2 -0.03 -0.01 -0.14 -0.04 1.67 1.45 2epwA5 ARG 940 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.61 2epwA5 ARG 940 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 2epwA5 ARG 940 HD3 -0.02 0.00 0.03 -0.04 3.22 3.19 2epwA5 THR 941 H -0.14 0.22 -0.26 -0.55 8.28 7.54 2epwA5 THR 941 HA -0.08 0.02 0.38 -0.75 4.39 3.96 2epwA5 THR 941 HB -0.12 -0.04 0.07 -0.04 4.32 4.19 2epwA5 THR 941 HG23 -0.42 0.01 0.01 -0.04 1.22 0.77 2epwA5 HIS 942 H -0.15 0.12 -0.61 -0.55 8.41 7.22 2epwA5 HIS 942 HA -0.07 -0.00 0.51 -0.75 4.63 4.31 2epwA5 HIS 942 HB2 -0.13 0.02 0.24 -0.04 3.26 3.35 2epwA5 HIS 942 HB3 -0.06 0.02 0.14 -0.04 3.20 3.26 2epwA5 HIS 942 HD2 -0.26 -0.05 -0.08 -0.04 6.97 6.54 2epwA5 HIS 942 HE1 0.03 0.02 -0.13 -0.04 7.75 7.64 2epwA5 VAL 943 H 0.04 0.29 0.23 -0.55 8.24 8.26 2epwA5 VAL 943 HA 0.02 0.03 0.32 -0.75 4.13 3.74 2epwA5 VAL 943 HB 0.02 -0.19 0.10 -0.04 2.12 2.01 2epwA5 VAL 943 HG13 0.00 0.04 0.08 -0.04 0.97 1.05 2epwA5 VAL 943 HG23 0.04 -0.00 0.00 -0.04 0.95 0.94 2epwA5 ASP 944 H 0.01 0.01 0.16 -0.55 8.40 8.04 2epwA5 ASP 944 HA 0.01 0.13 0.46 -0.75 4.63 4.47 2epwA5 ASP 944 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 2epwA5 ASP 944 HB3 0.01 -0.16 0.23 -0.04 2.70 2.74 2epwA5 ASP 945 H 0.02 -0.02 0.07 -0.55 8.40 7.93 2epwA5 ASP 945 HA 0.02 0.10 0.40 -0.75 4.63 4.40 2epwA5 ASP 945 HB2 0.06 -0.01 0.12 -0.04 2.71 2.84 2epwA5 ASP 945 HB3 0.03 0.02 0.14 -0.04 2.70 2.85 2epwA5 LYS 946 H 0.04 0.12 0.07 -0.55 8.42 8.09 2epwA5 LYS 946 HA 0.04 0.19 0.80 -0.75 4.32 4.60 2epwA5 LYS 946 HB2 0.01 0.17 0.18 -0.04 1.87 2.18 2epwA5 LYS 946 HB3 0.01 0.12 -0.03 -0.04 1.79 1.85 2epwA5 LYS 946 HG2 0.00 -0.09 0.07 -0.04 1.46 1.40 2epwA5 LYS 946 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.43 2epwA5 LYS 946 HD2 -0.01 -0.03 0.10 -0.04 1.69 1.71 2epwA5 LYS 946 HD3 -0.01 0.04 0.03 -0.04 1.68 1.69 2epwA5 LYS 946 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 2epwA5 LYS 946 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 2epwA5 HIS 947 H 0.12 0.02 -0.15 -0.55 8.41 7.86 2epwA5 HIS 947 HA 0.01 0.23 0.73 -0.75 4.63 4.83 2epwA5 HIS 947 HB2 0.00 -0.07 0.06 -0.04 3.26 3.22 2epwA5 HIS 947 HB3 0.00 -0.02 0.04 -0.04 3.20 3.18 2epwA5 HIS 947 HD2 0.00 0.05 -0.07 -0.04 6.97 6.91 2epwA5 HIS 947 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70 2epwA5 SER 948 H 0.11 -0.07 0.03 -0.55 8.46 7.99 2epwA5 SER 948 HA 0.09 0.19 0.71 -0.75 4.49 4.73 2epwA5 SER 948 HB2 0.04 -0.07 0.08 -0.04 3.95 3.95 2epwA5 SER 948 HB3 0.03 0.04 -0.01 -0.04 3.93 3.95 2epwA5 GLY 949 H 0.06 -0.17 -0.17 -0.55 8.43 7.60 2epwA5 GLY 949 HA2 0.04 0.10 0.52 -0.51 4.01 4.16 2epwA5 GLY 949 HA3 0.05 0.06 0.30 -0.51 4.01 3.91 2epwA5 PRO 950 HA 0.03 0.05 0.39 -0.51 4.44 4.40 2epwA5 PRO 950 HB2 0.04 0.15 0.01 -0.04 2.28 2.44 2epwA5 PRO 950 HB3 0.04 -0.01 0.10 -0.04 2.02 2.11 2epwA5 PRO 950 HG2 0.08 0.07 -0.04 -0.04 2.03 2.10 2epwA5 PRO 950 HG3 0.08 0.01 0.04 -0.04 2.03 2.12 2epwA5 PRO 950 HD2 0.07 0.08 0.17 -0.04 3.68 3.96 2epwA5 PRO 950 HD3 0.05 0.10 0.15 -0.04 3.65 3.92 2epwA5 SER 951 H 0.02 0.07 0.14 -0.55 8.46 8.14 2epwA5 SER 951 HA -0.00 0.14 0.68 -0.75 4.49 4.55 2epwA5 SER 951 HB2 -0.00 0.01 0.08 -0.04 3.95 3.99 2epwA5 SER 951 HB3 0.00 -0.03 0.07 -0.04 3.93 3.92 2epwA5 SER 952 H -0.01 0.11 0.17 -0.55 8.46 8.20 2epwA5 SER 952 HA -0.00 0.22 0.67 -0.75 4.49 4.62 2epwA5 SER 952 HB2 -0.02 0.05 0.09 -0.04 3.95 4.03 2epwA5 SER 952 HB3 -0.01 -0.06 0.14 -0.04 3.93 3.95 2epwA5 GLY 953 H 0.00 0.38 0.10 -0.55 8.43 8.36 2epwA5 GLY 953 HA2 -0.00 0.02 0.14 -0.51 4.01 3.66 2epwA5 GLY 953 HA3 0.00 0.14 0.38 -0.51 4.01 4.02