============================================================================= 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 4.311 0.027 4.096 -99.200 -91.000 TRP 24 1.040 11.731 -5.539 2.235 -99.200 -91.000 TRP6 24 1.020 12.338 -7.749 1.673 -99.200 -91.000 HIS 31 0.900 -0.106 -0.178 4.961 -99.200 -91.000 HIS 35 0.900 -4.816 1.225 4.546 -99.200 -91.000 HIS 40 0.900 -19.029 6.544 6.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epwA12 GLY 908 HA2 -0.00 -0.03 0.18 -0.51 4.01 3.65 2epwA12 GLY 908 HA3 -0.00 -0.06 0.18 -0.51 4.01 3.62 2epwA12 SER 909 H -0.00 0.14 0.08 -0.55 8.46 8.13 2epwA12 SER 909 HA -0.01 0.12 0.90 -0.75 4.49 4.75 2epwA12 SER 909 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.97 2epwA12 SER 909 HB3 -0.01 0.04 0.03 -0.04 3.93 3.95 2epwA12 SER 910 H -0.01 0.10 0.14 -0.55 8.46 8.15 2epwA12 SER 910 HA -0.00 0.07 0.39 -0.75 4.49 4.19 2epwA12 SER 910 HB2 -0.00 -0.03 -0.02 -0.04 3.95 3.86 2epwA12 SER 910 HB3 -0.00 0.04 0.09 -0.04 3.93 4.02 2epwA12 GLY 911 H -0.00 0.14 0.09 -0.55 8.43 8.11 2epwA12 GLY 911 HA2 -0.00 0.22 0.85 -0.51 4.01 4.56 2epwA12 GLY 911 HA3 -0.00 0.03 0.39 -0.51 4.01 3.91 2epwA12 SER 912 H -0.00 0.37 -0.14 -0.55 8.46 8.14 2epwA12 SER 912 HA -0.00 0.16 0.67 -0.75 4.49 4.57 2epwA12 SER 912 HB2 -0.00 -0.04 -0.11 -0.04 3.95 3.76 2epwA12 SER 912 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.84 2epwA12 SER 913 H -0.00 0.20 0.02 -0.55 8.46 8.13 2epwA12 SER 913 HA -0.01 0.17 0.89 -0.75 4.49 4.78 2epwA12 SER 913 HB2 -0.01 -0.01 -0.10 -0.04 3.95 3.79 2epwA12 SER 913 HB3 -0.01 0.00 0.20 -0.04 3.93 4.08 2epwA12 GLY 914 H -0.00 0.11 -0.11 -0.55 8.43 7.87 2epwA12 GLY 914 HA2 -0.00 0.18 0.60 -0.51 4.01 4.27 2epwA12 GLY 914 HA3 -0.00 -0.11 0.39 -0.51 4.01 3.78 2epwA12 THR 915 H -0.00 0.01 0.17 -0.55 8.28 7.91 2epwA12 THR 915 HA -0.01 0.24 0.78 -0.75 4.39 4.64 2epwA12 THR 915 HB -0.01 0.00 0.06 -0.04 4.32 4.34 2epwA12 THR 915 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 2epwA12 GLY 916 H -0.00 -0.14 0.07 -0.55 8.43 7.81 2epwA12 GLY 916 HA2 -0.02 0.04 0.37 -0.51 4.01 3.89 2epwA12 GLY 916 HA3 -0.00 -0.00 0.30 -0.51 4.01 3.79 2epwA12 GLU 917 H -0.03 0.18 0.24 -0.55 8.60 8.44 2epwA12 GLU 917 HA -0.02 0.12 0.55 -0.75 4.29 4.18 2epwA12 GLU 917 HB2 -0.05 0.18 -0.28 -0.04 2.09 1.90 2epwA12 GLU 917 HB3 -0.06 -0.02 -0.03 -0.04 1.99 1.84 2epwA12 GLU 917 HG2 -0.02 0.00 0.09 -0.04 2.34 2.37 2epwA12 GLU 917 HG3 -0.03 0.03 -0.02 -0.04 2.34 2.28 2epwA12 LYS 918 H -0.01 0.18 0.02 -0.55 8.42 8.05 2epwA12 LYS 918 HA 0.01 0.25 0.92 -0.75 4.32 4.75 2epwA12 LYS 918 HB2 0.01 0.03 0.04 -0.04 1.87 1.91 2epwA12 LYS 918 HB3 0.00 -0.01 -0.06 -0.04 1.79 1.67 2epwA12 LYS 918 HG2 -0.00 0.01 0.10 -0.04 1.46 1.53 2epwA12 LYS 918 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 2epwA12 LYS 918 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.63 2epwA12 LYS 918 HD3 -0.01 -0.12 -0.12 -0.04 1.68 1.40 2epwA12 LYS 918 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 2epwA12 LYS 918 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.94 2epwA12 PRO 919 HA -0.01 0.07 0.41 -0.51 4.44 4.39 2epwA12 PRO 919 HB2 -0.02 -0.02 -0.03 -0.04 2.28 2.16 2epwA12 PRO 919 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.00 2epwA12 PRO 919 HG2 -0.01 0.03 -0.07 -0.04 2.03 1.93 2epwA12 PRO 919 HG3 -0.09 0.03 0.06 -0.04 2.03 2.00 2epwA12 PRO 919 HD2 -0.00 0.25 0.26 -0.04 3.68 4.15 2epwA12 PRO 919 HD3 -0.04 -0.03 -0.39 -0.04 3.65 3.15 2epwA12 CYS 920 H 0.04 0.29 -0.25 -0.55 8.50 8.03 2epwA12 CYS 920 HA 0.04 0.14 0.75 -0.75 4.58 4.75 2epwA12 CYS 920 HB2 0.08 0.07 -0.06 -0.04 2.97 3.01 2epwA12 CYS 920 HB3 0.06 -0.04 -0.08 -0.04 2.97 2.87 2epwA12 LYS 921 H 0.05 0.23 0.08 -0.55 8.42 8.23 2epwA12 LYS 921 HA 0.11 0.08 0.95 -0.75 4.32 4.70 2epwA12 LYS 921 HB2 0.04 0.02 -0.18 -0.04 1.87 1.71 2epwA12 LYS 921 HB3 0.04 -0.02 0.01 -0.04 1.79 1.78 2epwA12 LYS 921 HG2 0.05 0.18 -0.21 -0.04 1.46 1.43 2epwA12 LYS 921 HG3 0.02 -0.05 -0.02 -0.04 1.46 1.37 2epwA12 LYS 921 HD2 0.02 -0.05 -0.12 -0.04 1.69 1.50 2epwA12 LYS 921 HD3 0.02 0.07 -0.06 -0.04 1.68 1.66 2epwA12 LYS 921 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 2epwA12 LYS 921 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2epwA12 CYS 922 H 0.16 0.45 0.13 -0.55 8.50 8.69 2epwA12 CYS 922 HA 0.10 0.06 0.60 -0.75 4.58 4.59 2epwA12 CYS 922 HB2 0.19 0.07 0.06 -0.04 2.97 3.25 2epwA12 CYS 922 HB3 0.22 -0.07 0.06 -0.04 2.97 3.14 2epwA12 THR 923 H 0.04 0.14 0.22 -0.55 8.28 8.13 2epwA12 THR 923 HA 0.03 0.25 0.73 -0.75 4.39 4.65 2epwA12 THR 923 HB 0.00 0.05 -0.01 -0.04 4.32 4.32 2epwA12 THR 923 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 2epwA12 GLU 924 H -0.03 -0.00 0.09 -0.55 8.60 8.11 2epwA12 GLU 924 HA -0.08 0.12 0.36 -0.75 4.29 3.93 2epwA12 GLU 924 HB2 -0.43 -0.09 0.10 -0.04 2.09 1.63 2epwA12 GLU 924 HB3 -0.58 0.08 -0.04 -0.04 1.99 1.41 2epwA12 GLU 924 HG2 -0.14 -0.06 0.05 -0.04 2.34 2.16 2epwA12 GLU 924 HG3 -0.33 0.07 0.03 -0.04 2.34 2.07 2epwA12 CYS 925 H 0.08 -0.19 -0.51 -0.55 8.50 7.32 2epwA12 CYS 925 HA 0.07 0.28 0.87 -0.75 4.58 5.05 2epwA12 CYS 925 HB2 0.17 0.01 -0.02 -0.04 2.97 3.09 2epwA12 CYS 925 HB3 0.26 0.08 -0.10 -0.04 2.97 3.18 2epwA12 GLY 926 H 0.11 -0.11 -0.23 -0.55 8.43 7.66 2epwA12 GLY 926 HA2 0.04 0.17 0.38 -0.51 4.01 4.10 2epwA12 GLY 926 HA3 0.04 0.19 0.84 -0.51 4.01 4.57 2epwA12 LYS 927 H 0.09 -0.03 -0.24 -0.55 8.42 7.69 2epwA12 LYS 927 HA -0.07 0.04 0.37 -0.75 4.32 3.90 2epwA12 LYS 927 HB2 0.04 0.02 0.05 -0.04 1.87 1.94 2epwA12 LYS 927 HB3 0.04 -0.07 0.01 -0.04 1.79 1.74 2epwA12 LYS 927 HG2 -0.84 0.07 -0.14 -0.04 1.46 0.51 2epwA12 LYS 927 HG3 -0.25 -0.01 0.08 -0.04 1.46 1.24 2epwA12 LYS 927 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.62 2epwA12 LYS 927 HD3 0.07 -0.02 -0.02 -0.04 1.68 1.66 2epwA12 LYS 927 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2epwA12 LYS 927 HE3 -0.44 -0.01 -0.02 -0.04 2.99 2.48 2epwA12 ALA 928 H -0.18 0.10 0.23 -0.55 8.40 8.01 2epwA12 ALA 928 HA -0.00 0.10 0.89 -0.75 4.34 4.57 2epwA12 ALA 928 HB3 -0.06 0.01 0.08 -0.04 1.41 1.40 2epwA12 PHE 929 H 0.13 0.51 0.30 -0.55 8.34 8.73 2epwA12 PHE 929 HA 0.03 0.08 0.95 -0.75 4.62 4.93 2epwA12 PHE 929 HB2 -0.01 0.05 0.02 -0.04 3.15 3.18 2epwA12 PHE 929 HB3 0.05 -0.02 -0.02 -0.04 3.06 3.03 2epwA12 PHE 929 HD2 -0.07 -0.05 -0.15 -0.04 7.28 6.97 2epwA12 PHE 929 HE2 -0.41 -0.02 -0.09 -0.04 7.38 6.82 2epwA12 PHE 929 HZ -0.31 0.01 -0.06 -0.04 7.32 6.91 2epwA12 CYS 930 H 0.19 0.11 0.19 -0.55 8.50 8.44 2epwA12 CYS 930 HA 0.04 0.32 0.75 -0.75 4.58 4.94 2epwA12 CYS 930 HB2 0.24 -0.07 0.13 -0.04 2.97 3.23 2epwA12 CYS 930 HB3 0.00 0.01 0.20 -0.04 2.97 3.14 2epwA12 TRP 931 H 0.44 -0.00 0.00 -0.55 7.97 7.86 2epwA12 TRP 931 HA 0.03 0.23 0.79 -0.75 4.62 4.92 2epwA12 TRP 931 HB2 0.07 0.01 0.09 -0.04 3.23 3.36 2epwA12 TRP 931 HB3 0.03 -0.17 0.05 -0.04 3.23 3.10 2epwA12 TRP 931 HD1 0.04 -0.06 -0.01 -0.04 7.22 7.15 2epwA12 TRP 931 HE1 0.02 0.04 -0.01 -0.04 10.20 10.20 2epwA12 TRP 931 HE3 0.01 -0.16 0.08 -0.04 7.59 7.48 2epwA12 TRP 931 HZ2 0.01 0.03 0.00 -0.04 7.44 7.44 2epwA12 TRP 931 HZ3 0.01 0.02 0.03 -0.04 7.13 7.14 2epwA12 TRP 931 HH2 0.01 0.03 0.01 -0.04 7.19 7.20 2epwA12 LYS 932 H 0.19 0.17 0.17 -0.55 8.42 8.39 2epwA12 LYS 932 HA 0.07 0.23 0.56 -0.75 4.32 4.43 2epwA12 LYS 932 HB2 0.03 0.11 0.07 -0.04 1.87 2.03 2epwA12 LYS 932 HB3 0.08 -0.05 0.15 -0.04 1.79 1.93 2epwA12 LYS 932 HG2 0.04 -0.02 -0.18 -0.04 1.46 1.26 2epwA12 LYS 932 HG3 0.03 0.01 -0.00 -0.04 1.46 1.46 2epwA12 LYS 932 HD2 0.01 0.06 -0.02 -0.04 1.69 1.70 2epwA12 LYS 932 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.65 2epwA12 LYS 932 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.92 2epwA12 LYS 932 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 2epwA12 SER 933 H 0.23 0.13 0.09 -0.55 8.46 8.36 2epwA12 SER 933 HA 0.05 0.12 0.39 -0.75 4.49 4.30 2epwA12 SER 933 HB2 0.04 0.08 0.03 -0.04 3.95 4.05 2epwA12 SER 933 HB3 0.12 0.06 0.12 -0.04 3.93 4.20 2epwA12 GLN 934 H 0.15 0.03 -0.51 -0.55 8.47 7.59 2epwA12 GLN 934 HA -0.04 0.09 0.32 -0.75 4.36 3.97 2epwA12 GLN 934 HB2 0.18 0.08 -0.07 -0.04 2.15 2.29 2epwA12 GLN 934 HB3 0.04 0.07 -0.03 -0.04 2.02 2.06 2epwA12 GLN 934 HG2 -0.01 0.05 0.01 -0.04 2.40 2.41 2epwA12 GLN 934 HG3 0.05 -0.09 -0.01 -0.04 2.39 2.30 2epwA12 GLN 934 HE21 -0.12 0.02 0.01 -0.04 6.97 6.83 2epwA12 GLN 934 HE22 0.00 0.04 0.02 -0.04 7.69 7.71 2epwA12 LEU 935 H -0.07 0.35 -0.56 -0.55 8.37 7.54 2epwA12 LEU 935 HA -0.42 0.08 0.56 -0.75 4.35 3.81 2epwA12 LEU 935 HB2 -0.13 0.04 0.01 -0.04 1.64 1.52 2epwA12 LEU 935 HB3 -0.04 0.15 0.09 -0.04 1.64 1.80 2epwA12 LEU 935 HG -0.01 -0.03 -0.11 -0.04 1.64 1.44 2epwA12 LEU 935 HD13 -0.04 -0.00 -0.15 -0.04 0.93 0.69 2epwA12 LEU 935 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 2epwA12 ILE 936 H -0.03 0.35 -0.04 -0.55 8.25 7.98 2epwA12 ILE 936 HA -0.00 0.06 0.36 -0.75 4.18 3.84 2epwA12 ILE 936 HB -0.00 0.10 0.16 -0.04 1.89 2.11 2epwA12 ILE 936 HG12 0.01 0.02 0.00 -0.04 1.49 1.48 2epwA12 ILE 936 HG13 0.02 0.15 -0.02 -0.04 1.21 1.32 2epwA12 ILE 936 HG23 0.00 0.00 -0.07 -0.04 0.93 0.82 2epwA12 ILE 936 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.82 2epwA12 MET 937 H -0.04 0.36 -0.26 -0.55 8.47 7.99 2epwA12 MET 937 HA -0.03 0.13 0.61 -0.75 4.52 4.48 2epwA12 MET 937 HB2 -0.04 0.06 0.05 -0.04 2.15 2.19 2epwA12 MET 937 HB3 -0.03 -0.00 -0.01 -0.04 2.03 1.95 2epwA12 MET 937 HG2 -0.02 0.02 0.01 -0.04 2.63 2.59 2epwA12 MET 937 HG3 -0.02 -0.02 -0.04 -0.04 2.56 2.44 2epwA12 MET 937 HE3 -0.03 0.03 -0.07 -0.04 2.10 1.99 2epwA12 HIS 938 H -0.05 0.21 -0.31 -0.55 8.41 7.71 2epwA12 HIS 938 HA -0.14 0.01 0.37 -0.75 4.63 4.12 2epwA12 HIS 938 HB2 -0.49 0.19 0.21 -0.04 3.26 3.13 2epwA12 HIS 938 HB3 -0.32 0.04 0.17 -0.04 3.20 3.05 2epwA12 HIS 938 HD2 0.14 -0.01 -0.15 -0.04 6.97 6.89 2epwA12 HIS 938 HE1 0.19 0.00 -0.03 -0.04 7.75 7.88 2epwA12 GLN 939 H 0.00 0.34 -0.61 -0.55 8.47 7.65 2epwA12 GLN 939 HA 0.12 0.04 0.50 -0.75 4.36 4.26 2epwA12 GLN 939 HB2 0.02 0.17 0.06 -0.04 2.15 2.36 2epwA12 GLN 939 HB3 0.03 0.01 -0.02 -0.04 2.02 2.00 2epwA12 GLN 939 HG2 0.10 -0.02 -0.04 -0.04 2.40 2.40 2epwA12 GLN 939 HG3 0.04 -0.03 -0.02 -0.04 2.39 2.35 2epwA12 GLN 939 HE21 0.03 0.01 0.01 -0.04 6.97 6.97 2epwA12 GLN 939 HE22 0.01 -0.02 0.02 -0.04 7.69 7.67 2epwA12 ARG 940 H -0.05 0.25 -0.33 -0.55 8.46 7.79 2epwA12 ARG 940 HA -0.02 0.05 0.34 -0.75 4.34 3.95 2epwA12 ARG 940 HB2 -0.03 -0.01 0.20 -0.04 1.90 2.01 2epwA12 ARG 940 HB3 -0.06 -0.01 0.16 -0.04 1.80 1.84 2epwA12 ARG 940 HG2 -0.03 -0.04 -0.01 -0.04 1.67 1.55 2epwA12 ARG 940 HG3 -0.03 0.02 -0.12 -0.04 1.67 1.49 2epwA12 ARG 940 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.14 2epwA12 ARG 940 HD3 -0.02 0.03 0.03 -0.04 3.22 3.22 2epwA12 THR 941 H -0.14 0.24 -0.12 -0.55 8.28 7.72 2epwA12 THR 941 HA -0.09 0.02 0.32 -0.75 4.39 3.89 2epwA12 THR 941 HB -0.14 -0.04 0.08 -0.04 4.32 4.18 2epwA12 THR 941 HG23 -0.46 -0.01 -0.04 -0.04 1.22 0.67 2epwA12 HIS 942 H -0.14 0.11 -0.88 -0.55 8.41 6.95 2epwA12 HIS 942 HA -0.07 0.01 0.46 -0.75 4.63 4.27 2epwA12 HIS 942 HB2 -0.09 0.12 0.22 -0.04 3.26 3.47 2epwA12 HIS 942 HB3 -0.04 -0.07 0.12 -0.04 3.20 3.16 2epwA12 HIS 942 HD2 -0.10 -0.03 -0.07 -0.04 6.97 6.72 2epwA12 HIS 942 HE1 0.01 0.01 -0.12 -0.04 7.75 7.61 2epwA12 VAL 943 H 0.02 0.38 0.27 -0.55 8.24 8.36 2epwA12 VAL 943 HA 0.01 0.09 0.71 -0.75 4.13 4.19 2epwA12 VAL 943 HB -0.01 -0.06 0.08 -0.04 2.12 2.10 2epwA12 VAL 943 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.89 2epwA12 VAL 943 HG23 -0.02 0.03 0.03 -0.04 0.95 0.95 2epwA12 ASP 944 H -0.01 0.08 0.15 -0.55 8.40 8.08 2epwA12 ASP 944 HA -0.02 0.03 0.36 -0.75 4.63 4.24 2epwA12 ASP 944 HB2 -0.01 0.04 0.04 -0.04 2.71 2.73 2epwA12 ASP 944 HB3 -0.01 0.01 0.12 -0.04 2.70 2.79 2epwA12 ASP 945 H -0.04 0.08 0.16 -0.55 8.40 8.04 2epwA12 ASP 945 HA -0.14 0.09 0.50 -0.75 4.63 4.33 2epwA12 ASP 945 HB2 -0.17 -0.02 0.19 -0.04 2.71 2.67 2epwA12 ASP 945 HB3 -0.39 -0.01 0.05 -0.04 2.70 2.31 2epwA12 LYS 946 H -0.14 0.20 0.14 -0.55 8.42 8.07 2epwA12 LYS 946 HA -0.06 0.17 0.83 -0.75 4.32 4.50 2epwA12 LYS 946 HB2 -0.05 -0.01 0.17 -0.04 1.87 1.95 2epwA12 LYS 946 HB3 -0.03 0.02 0.13 -0.04 1.79 1.87 2epwA12 LYS 946 HG2 -0.03 0.02 -0.23 -0.04 1.46 1.18 2epwA12 LYS 946 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.36 2epwA12 LYS 946 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2epwA12 LYS 946 HD3 -0.01 0.06 -0.00 -0.04 1.68 1.69 2epwA12 LYS 946 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2epwA12 LYS 946 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.88 2epwA12 HIS 947 H -0.15 0.23 -0.11 -0.55 8.41 7.84 2epwA12 HIS 947 HA 0.00 -0.01 0.35 -0.75 4.63 4.21 2epwA12 HIS 947 HB2 0.00 0.12 0.02 -0.04 3.26 3.36 2epwA12 HIS 947 HB3 0.00 -0.10 0.04 -0.04 3.20 3.10 2epwA12 HIS 947 HD2 0.00 0.07 0.04 -0.04 6.97 7.04 2epwA12 HIS 947 HE1 0.00 0.00 -0.00 -0.04 7.75 7.71 2epwA12 SER 948 H 0.11 -0.05 0.15 -0.55 8.46 8.12 2epwA12 SER 948 HA 0.04 0.26 0.85 -0.75 4.49 4.89 2epwA12 SER 948 HB2 0.03 -0.09 0.10 -0.04 3.95 3.95 2epwA12 SER 948 HB3 0.02 0.02 0.02 -0.04 3.93 3.95 2epwA12 GLY 949 H 0.05 -0.04 0.12 -0.55 8.43 8.01 2epwA12 GLY 949 HA2 0.01 0.06 0.37 -0.51 4.01 3.94 2epwA12 GLY 949 HA3 0.01 0.00 0.36 -0.51 4.01 3.87 2epwA12 PRO 950 HA -0.01 0.05 0.39 -0.51 4.44 4.36 2epwA12 PRO 950 HB2 -0.07 0.04 -0.02 -0.04 2.28 2.19 2epwA12 PRO 950 HB3 -0.06 0.03 0.05 -0.04 2.02 2.00 2epwA12 PRO 950 HG2 -0.12 0.01 0.05 -0.04 2.03 1.94 2epwA12 PRO 950 HG3 -0.17 0.05 0.06 -0.04 2.03 1.93 2epwA12 PRO 950 HD2 0.03 -0.11 0.08 -0.04 3.68 3.63 2epwA12 PRO 950 HD3 -0.02 0.12 0.13 -0.04 3.65 3.84 2epwA12 SER 951 H 0.00 0.18 0.19 -0.55 8.46 8.29 2epwA12 SER 951 HA 0.02 0.12 0.36 -0.75 4.49 4.23 2epwA12 SER 951 HB2 0.01 -0.06 0.23 -0.04 3.95 4.09 2epwA12 SER 951 HB3 0.01 0.04 0.07 -0.04 3.93 4.01 2epwA12 SER 952 H 0.03 0.37 0.13 -0.55 8.46 8.44 2epwA12 SER 952 HA 0.01 0.14 0.75 -0.75 4.49 4.62 2epwA12 SER 952 HB2 0.04 0.01 0.20 -0.04 3.95 4.17 2epwA12 SER 952 HB3 0.01 -0.03 0.09 -0.04 3.93 3.97 2epwA12 GLY 953 H 0.01 0.38 -0.33 -0.55 8.43 7.95 2epwA12 GLY 953 HA2 0.01 0.05 0.12 -0.51 4.01 3.68 2epwA12 GLY 953 HA3 0.01 0.19 0.42 -0.51 4.01 4.12