============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 19 0.840 -7.850 -4.521 -8.171 -99.200 -91.000 TYR 44 0.840 -0.763 17.121 2.463 -99.200 -91.000 HIS 74 0.900 4.647 -18.798 8.094 -99.200 -91.000 TYR 101 0.840 5.539 26.357 8.637 -99.200 -91.000 TYR 110 0.840 8.800 18.303 4.579 -99.200 -91.000 HIS 119 0.900 5.477 5.821 -8.255 -99.200 -91.000 HIS 146 0.900 10.064 -17.660 1.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pv3A17 GLY 908 HA3 -0.00 -0.09 0.21 -0.51 4.01 3.61 1pv3A17 GLY 908 HA2 -0.00 -0.03 0.17 -0.51 4.01 3.64 1pv3A17 SER 909 H -0.00 0.13 0.07 -0.55 8.46 8.12 1pv3A17 SER 909 HA -0.00 0.29 1.01 -0.75 4.49 5.04 1pv3A17 SER 909 HB2 -0.00 0.00 0.00 -0.04 3.95 3.91 1pv3A17 SER 909 HB3 -0.00 -0.04 0.18 -0.04 3.93 4.03 1pv3A17 PRO 910 HA -0.00 0.07 0.38 -0.51 4.44 4.38 1pv3A17 PRO 910 HB2 -0.00 -0.00 0.14 -0.04 2.28 2.38 1pv3A17 PRO 910 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 1pv3A17 PRO 910 HG2 0.00 0.10 -0.02 -0.04 2.03 2.07 1pv3A17 PRO 910 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 1pv3A17 PRO 910 HD2 -0.00 0.10 0.22 -0.04 3.68 3.96 1pv3A17 PRO 910 HD3 -0.00 0.28 0.12 -0.04 3.65 4.00 1pv3A17 GLY 911 H -0.00 0.01 -0.91 -0.55 8.43 6.97 1pv3A17 GLY 911 HA2 -0.00 -0.02 0.27 -0.51 4.01 3.75 1pv3A17 GLY 911 HA3 -0.00 0.19 0.76 -0.51 4.01 4.45 1pv3A17 ILE 912 H -0.00 0.14 0.16 -0.55 8.25 7.99 1pv3A17 ILE 912 HA 0.00 0.23 0.78 -0.75 4.18 4.44 1pv3A17 ILE 912 HB -0.00 -0.06 0.12 -0.04 1.89 1.91 1pv3A17 ILE 912 HG12 -0.00 -0.06 -0.03 -0.04 1.49 1.36 1pv3A17 ILE 912 HG13 -0.00 -0.00 -0.24 -0.04 1.21 0.93 1pv3A17 ILE 912 HG23 -0.00 0.00 -0.16 -0.04 0.93 0.73 1pv3A17 ILE 912 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 1pv3A17 SER 913 H 0.00 0.19 0.12 -0.55 8.46 8.22 1pv3A17 SER 913 HA 0.00 0.19 1.01 -0.75 4.49 4.94 1pv3A17 SER 913 HB2 0.00 0.03 -0.07 -0.04 3.95 3.87 1pv3A17 SER 913 HB3 0.00 -0.02 0.14 -0.04 3.93 4.02 1pv3A17 GLY 914 HA2 0.00 0.20 0.89 -0.51 4.01 4.60 1pv3A17 GLY 914 H 0.00 0.27 0.17 -0.55 8.43 8.32 1pv3A17 GLY 914 HA3 0.00 0.01 0.27 -0.51 4.01 3.78 1pv3A17 GLY 915 H 0.00 0.21 0.14 -0.55 8.43 8.23 1pv3A17 GLY 915 HA2 0.00 0.00 0.36 -0.51 4.01 3.86 1pv3A17 GLY 915 HA3 -0.00 0.15 0.59 -0.51 4.01 4.24 1pv3A17 GLY 916 H -0.00 0.12 0.04 -0.55 8.43 8.05 1pv3A17 GLY 916 HA2 -0.00 -0.00 0.39 -0.51 4.01 3.88 1pv3A17 GLY 916 HA3 0.00 0.17 0.68 -0.51 4.01 4.35 1pv3A17 GLY 917 H -0.00 0.25 0.19 -0.55 8.43 8.32 1pv3A17 GLY 917 HA2 0.00 0.14 0.66 -0.51 4.01 4.31 1pv3A17 GLY 917 HA3 -0.00 0.02 0.34 -0.51 4.01 3.86 1pv3A17 GLY 918 H 0.00 0.09 0.13 -0.55 8.43 8.11 1pv3A17 GLY 918 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.85 1pv3A17 GLY 918 HA3 -0.00 0.17 0.53 -0.51 4.01 4.20 1pv3A17 ILE 919 H -0.00 0.09 0.14 -0.55 8.25 7.92 1pv3A17 ILE 919 HA 0.00 0.24 0.75 -0.75 4.18 4.42 1pv3A17 ILE 919 HB 0.00 -0.22 -0.50 -0.04 1.89 1.13 1pv3A17 ILE 919 HG12 -0.01 0.03 -0.04 -0.04 1.49 1.44 1pv3A17 ILE 919 HG13 -0.01 -0.02 -0.42 -0.04 1.21 0.73 1pv3A17 ILE 919 HG23 0.00 0.02 0.00 -0.04 0.93 0.91 1pv3A17 ILE 919 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.84 1pv3A17 ARG 920 H -0.00 -0.04 0.14 -0.55 8.46 8.00 1pv3A17 ARG 920 HA -0.02 0.10 0.60 -0.75 4.34 4.27 1pv3A17 ARG 920 HB2 -0.01 0.24 -0.46 -0.04 1.90 1.63 1pv3A17 ARG 920 HB3 -0.01 0.01 -0.15 -0.04 1.80 1.61 1pv3A17 ARG 920 HG2 -0.01 -0.04 -0.24 -0.04 1.67 1.34 1pv3A17 ARG 920 HG3 -0.02 0.00 0.03 -0.04 1.67 1.64 1pv3A17 ARG 920 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1pv3A17 ARG 920 HD3 -0.01 0.06 -0.06 -0.04 3.22 3.17 1pv3A17 SER 921 H 0.00 0.09 0.17 -0.55 8.46 8.18 1pv3A17 SER 921 HA 0.00 0.14 -0.08 -0.75 4.49 3.80 1pv3A17 SER 921 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 1pv3A17 SER 921 HB3 0.01 0.08 0.15 -0.04 3.93 4.13 1pv3A17 ASN 922 H 0.01 -0.00 -0.37 -0.55 8.53 7.62 1pv3A17 ASN 922 HA 0.02 0.40 1.22 -0.75 4.76 5.64 1pv3A17 ASN 922 HB2 0.03 -0.16 0.12 -0.04 2.88 2.83 1pv3A17 ASN 922 HB3 0.03 -0.00 0.00 -0.04 2.79 2.78 1pv3A17 ASN 922 HD21 0.02 -0.14 -0.08 -0.04 7.03 6.79 1pv3A17 ASN 922 HD22 0.02 0.15 -0.24 -0.04 7.74 7.63 1pv3A17 ASP 923 H 0.04 0.08 0.07 -0.55 8.40 8.04 1pv3A17 ASP 923 HA 0.06 0.03 0.39 -0.75 4.63 4.35 1pv3A17 ASP 923 HB2 0.00 0.16 -0.28 -0.04 2.71 2.55 1pv3A17 ASP 923 HB3 0.06 0.20 0.05 -0.04 2.70 2.97 1pv3A17 LYS 924 H 0.08 0.86 0.00 -0.55 8.42 8.81 1pv3A17 LYS 924 HA 0.09 0.06 0.36 -0.75 4.32 4.08 1pv3A17 LYS 924 HB2 0.05 0.18 0.17 -0.04 1.87 2.23 1pv3A17 LYS 924 HB3 0.03 -0.01 -0.00 -0.04 1.79 1.77 1pv3A17 LYS 924 HG2 0.02 0.07 0.03 -0.04 1.46 1.54 1pv3A17 LYS 924 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 1pv3A17 LYS 924 HD2 0.03 -0.09 0.07 -0.04 1.69 1.66 1pv3A17 LYS 924 HD3 0.05 0.05 0.05 -0.04 1.68 1.79 1pv3A17 LYS 924 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1pv3A17 LYS 924 HE3 0.02 0.05 0.01 -0.04 2.99 3.03 1pv3A17 VAL 925 H 0.07 0.08 -0.43 -0.55 8.24 7.41 1pv3A17 VAL 925 HA 0.02 0.13 0.45 -0.75 4.13 3.98 1pv3A17 VAL 925 HB 0.03 0.07 0.03 -0.04 2.12 2.21 1pv3A17 VAL 925 HG13 0.06 -0.01 -0.07 -0.04 0.97 0.91 1pv3A17 VAL 925 HG23 0.03 0.01 -0.06 -0.04 0.95 0.89 1pv3A17 TYR 926 H 0.20 0.39 -0.35 -0.55 8.29 7.98 1pv3A17 TYR 926 HA 0.00 0.05 0.47 -0.75 4.56 4.34 1pv3A17 TYR 926 HB2 0.00 -0.00 0.10 -0.04 3.06 3.12 1pv3A17 TYR 926 HB3 0.00 0.03 0.21 -0.04 2.98 3.18 1pv3A17 TYR 926 HD2 0.01 0.21 -0.00 -0.04 7.15 7.32 1pv3A17 TYR 926 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 1pv3A17 GLU 927 H -0.21 0.36 -0.18 -0.55 8.60 8.02 1pv3A17 GLU 927 HA -0.77 0.08 0.62 -0.75 4.29 3.47 1pv3A17 GLU 927 HB2 -0.26 0.01 0.10 -0.04 2.09 1.90 1pv3A17 GLU 927 HB3 -0.41 0.02 0.08 -0.04 1.99 1.63 1pv3A17 GLU 927 HG2 -0.08 0.09 0.16 -0.04 2.34 2.48 1pv3A17 GLU 927 HG3 -0.11 0.02 -0.22 -0.04 2.34 1.99 1pv3A17 ASN 928 H -0.11 0.33 -0.34 -0.55 8.53 7.87 1pv3A17 ASN 928 HA -0.06 0.09 0.58 -0.75 4.76 4.62 1pv3A17 ASN 928 HB2 -0.03 0.09 0.05 -0.04 2.88 2.95 1pv3A17 ASN 928 HB3 -0.03 0.12 0.12 -0.04 2.79 2.96 1pv3A17 ASN 928 HD21 -0.05 -0.08 -0.12 -0.04 7.03 6.74 1pv3A17 ASN 928 HD22 -0.02 0.03 -0.05 -0.04 7.74 7.65 1pv3A17 VAL 929 H -0.09 0.26 -0.40 -0.55 8.24 7.46 1pv3A17 VAL 929 HA -0.02 -0.06 0.65 -0.75 4.13 3.94 1pv3A17 VAL 929 HB 0.01 0.14 0.10 -0.04 2.12 2.32 1pv3A17 VAL 929 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 1pv3A17 VAL 929 HG23 0.01 0.11 -0.05 -0.04 0.95 0.98 1pv3A17 THR 930 H -0.21 0.57 0.01 -0.55 8.28 8.11 1pv3A17 THR 930 HA -0.05 0.04 0.58 -0.75 4.39 4.20 1pv3A17 THR 930 HB -0.26 0.18 0.26 -0.04 4.32 4.45 1pv3A17 THR 930 HG23 -0.07 -0.01 -0.09 -0.04 1.22 1.02 1pv3A17 GLY 931 H -0.09 0.44 -0.40 -0.55 8.43 7.83 1pv3A17 GLY 931 HA2 -0.03 0.06 0.43 -0.51 4.01 3.96 1pv3A17 GLY 931 HA3 -0.04 0.08 0.29 -0.51 4.01 3.83 1pv3A17 LEU 932 H -0.03 0.72 0.09 -0.55 8.37 8.61 1pv3A17 LEU 932 HA -0.00 0.02 0.36 -0.75 4.35 3.98 1pv3A17 LEU 932 HB2 0.00 -0.03 0.11 -0.04 1.64 1.68 1pv3A17 LEU 932 HB3 -0.01 0.02 0.15 -0.04 1.64 1.76 1pv3A17 LEU 932 HG -0.01 -0.04 0.20 -0.04 1.64 1.75 1pv3A17 LEU 932 HD13 0.01 0.01 -0.27 -0.04 0.93 0.63 1pv3A17 LEU 932 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.71 1pv3A17 VAL 933 H -0.00 0.53 -0.12 -0.55 8.24 8.10 1pv3A17 VAL 933 HA 0.03 0.01 0.36 -0.75 4.13 3.77 1pv3A17 VAL 933 HB 0.02 0.21 0.12 -0.04 2.12 2.42 1pv3A17 VAL 933 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.92 1pv3A17 VAL 933 HG23 0.02 -0.02 0.08 -0.04 0.95 0.99 1pv3A17 LYS 934 H 0.00 0.35 -0.43 -0.55 8.42 7.78 1pv3A17 LYS 934 HA 0.01 -0.01 0.39 -0.75 4.32 3.96 1pv3A17 LYS 934 HB2 -0.00 0.13 0.18 -0.04 1.87 2.13 1pv3A17 LYS 934 HB3 -0.00 0.19 0.19 -0.04 1.79 2.12 1pv3A17 LYS 934 HG2 0.01 -0.07 0.03 -0.04 1.46 1.38 1pv3A17 LYS 934 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.42 1pv3A17 LYS 934 HD2 0.01 -0.05 -0.78 -0.04 1.69 0.83 1pv3A17 LYS 934 HD3 0.01 -0.02 -0.11 -0.04 1.68 1.51 1pv3A17 LYS 934 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1pv3A17 LYS 934 HE3 0.00 0.18 0.01 -0.04 2.99 3.14 1pv3A17 ALA 935 H 0.01 0.42 -0.27 -0.55 8.40 8.01 1pv3A17 ALA 935 HA 0.02 -0.00 0.37 -0.75 4.34 3.98 1pv3A17 ALA 935 HB3 0.02 0.03 0.09 -0.04 1.41 1.52 1pv3A17 VAL 936 H 0.02 0.31 -0.35 -0.55 8.24 7.67 1pv3A17 VAL 936 HA 0.03 -0.01 0.31 -0.75 4.13 3.70 1pv3A17 VAL 936 HB 0.04 0.13 0.26 -0.04 2.12 2.50 1pv3A17 VAL 936 HG13 0.04 -0.02 -0.18 -0.04 0.97 0.77 1pv3A17 VAL 936 HG23 0.03 0.08 0.07 -0.04 0.95 1.09 1pv3A17 ILE 937 H 0.03 0.38 0.07 -0.55 8.25 8.17 1pv3A17 ILE 937 HA 0.01 0.05 0.40 -0.75 4.18 3.89 1pv3A17 ILE 937 HB 0.00 0.01 0.03 -0.04 1.89 1.89 1pv3A17 ILE 937 HG12 0.02 0.15 0.14 -0.04 1.49 1.77 1pv3A17 ILE 937 HG13 0.01 0.03 0.05 -0.04 1.21 1.27 1pv3A17 ILE 937 HG23 -0.00 -0.00 0.05 -0.04 0.93 0.94 1pv3A17 ILE 937 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.84 1pv3A17 GLU 938 H 0.02 0.41 -0.16 -0.55 8.60 8.33 1pv3A17 GLU 938 HA 0.01 0.05 0.33 -0.75 4.29 3.93 1pv3A17 GLU 938 HB2 0.01 0.01 0.15 -0.04 2.09 2.22 1pv3A17 GLU 938 HB3 0.02 0.04 0.13 -0.04 1.99 2.14 1pv3A17 GLU 938 HG2 0.01 -0.01 -0.15 -0.04 2.34 2.16 1pv3A17 GLU 938 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1pv3A17 MET 939 H 0.03 0.44 -0.08 -0.55 8.47 8.31 1pv3A17 MET 939 HA 0.04 0.05 0.36 -0.75 4.52 4.22 1pv3A17 MET 939 HB2 0.07 0.37 0.18 -0.04 2.15 2.73 1pv3A17 MET 939 HB3 0.09 -0.10 0.06 -0.04 2.03 2.04 1pv3A17 MET 939 HG2 0.03 -0.02 0.10 -0.04 2.63 2.71 1pv3A17 MET 939 HG3 0.05 -0.07 0.06 -0.04 2.56 2.55 1pv3A17 MET 939 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 1pv3A17 SER 940 H 0.04 0.25 -0.64 -0.55 8.46 7.57 1pv3A17 SER 940 HA 0.06 -0.04 0.26 -0.75 4.49 4.02 1pv3A17 SER 940 HB2 0.02 -0.11 0.09 -0.04 3.95 3.91 1pv3A17 SER 940 HB3 0.02 0.29 0.25 -0.04 3.93 4.45 1pv3A17 SER 941 H 0.03 0.43 -0.31 -0.55 8.46 8.06 1pv3A17 SER 941 HA 0.03 0.09 0.69 -0.75 4.49 4.55 1pv3A17 SER 941 HB2 0.02 0.11 0.07 -0.04 3.95 4.10 1pv3A17 SER 941 HB3 0.01 -0.05 0.14 -0.04 3.93 3.99 1pv3A17 LYS 942 H 0.04 0.38 -0.33 -0.55 8.42 7.96 1pv3A17 LYS 942 HA 0.02 0.06 0.70 -0.75 4.32 4.34 1pv3A17 LYS 942 HB2 0.03 -0.01 0.17 -0.04 1.87 2.02 1pv3A17 LYS 942 HB3 0.01 -0.01 0.07 -0.04 1.79 1.82 1pv3A17 LYS 942 HG2 0.01 -0.05 -0.04 -0.04 1.46 1.34 1pv3A17 LYS 942 HG3 0.01 -0.01 0.02 -0.04 1.46 1.43 1pv3A17 LYS 942 HD2 0.01 -0.02 -0.17 -0.04 1.69 1.47 1pv3A17 LYS 942 HD3 0.02 0.37 -0.01 -0.04 1.68 2.02 1pv3A17 LYS 942 HE2 0.01 -0.05 -0.06 -0.04 2.99 2.85 1pv3A17 LYS 942 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1pv3A17 ILE 943 H 0.06 0.25 -0.42 -0.55 8.25 7.58 1pv3A17 ILE 943 HA 0.05 -0.08 0.43 -0.75 4.18 3.82 1pv3A17 ILE 943 HB 0.08 -0.03 -0.00 -0.04 1.89 1.89 1pv3A17 ILE 943 HG12 0.04 0.01 -0.00 -0.04 1.49 1.50 1pv3A17 ILE 943 HG13 0.04 0.03 -0.16 -0.04 1.21 1.07 1pv3A17 ILE 943 HG23 0.15 0.00 0.06 -0.04 0.93 1.10 1pv3A17 ILE 943 HD13 0.05 -0.01 0.03 -0.04 0.88 0.90 1pv3A17 GLN 944 H 0.02 0.17 -0.51 -0.55 8.47 7.61 1pv3A17 GLN 944 HA 0.01 0.17 0.68 -0.75 4.36 4.47 1pv3A17 GLN 944 HB2 0.02 -0.03 0.04 -0.04 2.15 2.14 1pv3A17 GLN 944 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1pv3A17 GLN 944 HG2 0.02 0.00 -0.02 -0.04 2.40 2.36 1pv3A17 GLN 944 HG3 0.01 -0.05 -0.01 -0.04 2.39 2.30 1pv3A17 GLN 944 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.85 1pv3A17 GLN 944 HE22 0.01 -0.03 -0.07 -0.04 7.69 7.55 1pv3A17 PRO 945 HA 0.00 0.01 0.29 -0.51 4.44 4.23 1pv3A17 PRO 945 HB2 0.00 0.00 0.03 -0.04 2.28 2.27 1pv3A17 PRO 945 HB3 0.00 -0.03 0.12 -0.04 2.02 2.08 1pv3A17 PRO 945 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 1pv3A17 PRO 945 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 1pv3A17 PRO 945 HD2 0.01 -0.16 0.14 -0.04 3.68 3.62 1pv3A17 PRO 945 HD3 0.01 0.11 0.22 -0.04 3.65 3.95 1pv3A17 ALA 946 H -0.00 0.27 -0.75 -0.55 8.40 7.36 1pv3A17 ALA 946 HA -0.01 0.10 0.75 -0.75 4.34 4.42 1pv3A17 ALA 946 HB3 -0.02 -0.01 -0.05 -0.04 1.41 1.30 1pv3A17 PRO 947 HA -0.03 0.11 0.47 -0.51 4.44 4.48 1pv3A17 PRO 947 HB2 -0.04 0.03 -0.03 -0.04 2.28 2.20 1pv3A17 PRO 947 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.05 1pv3A17 PRO 947 HG2 -0.03 0.02 0.00 -0.04 2.03 1.98 1pv3A17 PRO 947 HG3 -0.02 -0.00 0.05 -0.04 2.03 2.02 1pv3A17 PRO 947 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 1pv3A17 PRO 947 HD3 -0.02 0.13 0.11 -0.04 3.65 3.83 1pv3A17 PRO 948 HA -0.14 0.00 0.39 -0.51 4.44 4.18 1pv3A17 PRO 948 HB2 -0.12 0.01 0.10 -0.04 2.28 2.22 1pv3A17 PRO 948 HB3 -0.12 -0.02 0.15 -0.04 2.02 1.99 1pv3A17 PRO 948 HG2 -0.06 0.03 0.08 -0.04 2.03 2.03 1pv3A17 PRO 948 HG3 -0.05 0.03 0.08 -0.04 2.03 2.04 1pv3A17 PRO 948 HD2 -0.04 0.07 0.22 -0.04 3.68 3.89 1pv3A17 PRO 948 HD3 -0.03 0.21 0.17 -0.04 3.65 3.96 1pv3A17 GLU 949 H -0.30 0.20 0.13 -0.55 8.60 8.09 1pv3A17 GLU 949 HA -0.15 0.21 0.47 -0.75 4.29 4.06 1pv3A17 GLU 949 HB2 -0.84 -0.12 0.07 -0.04 2.09 1.16 1pv3A17 GLU 949 HB3 -0.15 -0.05 0.08 -0.04 1.99 1.83 1pv3A17 GLU 949 HG2 -0.03 0.02 -0.03 -0.04 2.34 2.25 1pv3A17 GLU 949 HG3 -0.10 0.17 -0.03 -0.04 2.34 2.33 1pv3A17 GLU 950 H -0.48 0.04 -0.52 -0.55 8.60 7.10 1pv3A17 GLU 950 HA -0.18 0.03 0.23 -0.75 4.29 3.61 1pv3A17 GLU 950 HB2 -0.12 0.19 -0.27 -0.04 2.09 1.85 1pv3A17 GLU 950 HB3 -0.09 0.12 0.13 -0.04 1.99 2.10 1pv3A17 GLU 950 HG2 -0.05 -0.10 0.14 -0.04 2.34 2.28 1pv3A17 GLU 950 HG3 -0.07 0.01 0.07 -0.04 2.34 2.30 1pv3A17 TYR 951 H -0.61 -0.02 -1.07 -0.55 8.29 6.04 1pv3A17 TYR 951 HA 0.00 0.02 0.24 -0.75 4.56 4.06 1pv3A17 TYR 951 HB2 -0.01 0.11 -0.20 -0.04 3.06 2.92 1pv3A17 TYR 951 HB3 0.01 -0.02 -0.10 -0.04 2.98 2.82 1pv3A17 TYR 951 HD2 0.00 -0.05 0.03 -0.04 7.15 7.09 1pv3A17 TYR 951 HE2 0.02 0.03 -0.14 -0.04 6.85 6.72 1pv3A17 VAL 952 H 0.07 0.89 0.59 -0.55 8.24 9.24 1pv3A17 VAL 952 HA 0.05 -0.02 0.44 -0.75 4.13 3.84 1pv3A17 VAL 952 HB 0.00 0.09 0.08 -0.04 2.12 2.26 1pv3A17 VAL 952 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 1pv3A17 VAL 952 HG23 0.03 0.04 0.12 -0.04 0.95 1.10 1pv3A17 PRO 953 HA -0.00 0.07 0.41 -0.51 4.44 4.41 1pv3A17 PRO 953 HB2 -0.02 0.07 0.01 -0.04 2.28 2.30 1pv3A17 PRO 953 HB3 -0.02 0.04 0.04 -0.04 2.02 2.04 1pv3A17 PRO 953 HG2 -0.05 0.22 0.04 -0.04 2.03 2.20 1pv3A17 PRO 953 HG3 -0.02 0.02 0.02 -0.04 2.03 2.00 1pv3A17 PRO 953 HD2 -0.03 -0.04 -0.67 -0.04 3.68 2.89 1pv3A17 PRO 953 HD3 -0.02 0.13 -0.00 -0.04 3.65 3.72 1pv3A17 MET 954 H 0.03 0.25 -0.37 -0.55 8.47 7.84 1pv3A17 MET 954 HA 0.02 0.08 0.57 -0.75 4.52 4.44 1pv3A17 MET 954 HB2 0.05 -0.01 0.09 -0.04 2.15 2.24 1pv3A17 MET 954 HB3 0.06 0.03 0.07 -0.04 2.03 2.16 1pv3A17 MET 954 HG2 0.16 0.28 0.07 -0.04 2.63 3.10 1pv3A17 MET 954 HG3 0.08 -0.09 -0.37 -0.04 2.56 2.13 1pv3A17 MET 954 HE3 0.24 -0.02 -0.01 -0.04 2.10 2.27 1pv3A17 VAL 955 H 0.06 0.67 -0.07 -0.55 8.24 8.35 1pv3A17 VAL 955 HA 0.03 -0.06 0.54 -0.75 4.13 3.89 1pv3A17 VAL 955 HB 0.03 0.31 0.23 -0.04 2.12 2.66 1pv3A17 VAL 955 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 1pv3A17 VAL 955 HG23 0.05 0.08 -0.11 -0.04 0.95 0.94 1pv3A17 LYS 956 H 0.02 0.55 -0.31 -0.55 8.42 8.12 1pv3A17 LYS 956 HA 0.01 0.02 0.53 -0.75 4.32 4.12 1pv3A17 LYS 956 HB2 0.00 -0.03 0.12 -0.04 1.87 1.92 1pv3A17 LYS 956 HB3 0.00 0.46 0.24 -0.04 1.79 2.45 1pv3A17 LYS 956 HG2 0.00 -0.04 -0.22 -0.04 1.46 1.16 1pv3A17 LYS 956 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 1pv3A17 LYS 956 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 1pv3A17 LYS 956 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1pv3A17 LYS 956 HE2 0.00 0.23 0.06 -0.04 2.99 3.24 1pv3A17 LYS 956 HE3 -0.00 -0.06 -0.10 -0.04 2.99 2.79 1pv3A17 GLU 957 H 0.01 0.25 -0.23 -0.55 8.60 8.09 1pv3A17 GLU 957 HA 0.00 0.11 0.53 -0.75 4.29 4.18 1pv3A17 GLU 957 HB2 0.00 -0.02 0.05 -0.04 2.09 2.09 1pv3A17 GLU 957 HB3 0.00 0.04 0.10 -0.04 1.99 2.09 1pv3A17 GLU 957 HG2 0.02 0.03 0.34 -0.04 2.34 2.69 1pv3A17 GLU 957 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1pv3A17 VAL 958 H 0.02 0.96 0.17 -0.55 8.24 8.84 1pv3A17 VAL 958 HA 0.00 0.02 0.56 -0.75 4.13 3.97 1pv3A17 VAL 958 HB 0.01 -0.07 0.10 -0.04 2.12 2.11 1pv3A17 VAL 958 HG13 0.02 0.06 0.05 -0.04 0.97 1.06 1pv3A17 VAL 958 HG23 0.02 0.05 -0.02 -0.04 0.95 0.96 1pv3A17 GLY 959 H 0.01 0.52 -0.13 -0.55 8.43 8.28 1pv3A17 GLY 959 HA2 0.01 -0.01 0.54 -0.51 4.01 4.04 1pv3A17 GLY 959 HA3 0.01 0.22 0.34 -0.51 4.01 4.07 1pv3A17 LEU 960 H 0.00 0.36 -0.43 -0.55 8.37 7.76 1pv3A17 LEU 960 HA -0.00 0.02 0.54 -0.75 4.35 4.16 1pv3A17 LEU 960 HB2 -0.00 0.27 0.23 -0.04 1.64 2.10 1pv3A17 LEU 960 HB3 -0.00 0.13 0.16 -0.04 1.64 1.88 1pv3A17 LEU 960 HG -0.01 -0.09 -0.02 -0.04 1.64 1.49 1pv3A17 LEU 960 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 1pv3A17 LEU 960 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 1pv3A17 ALA 961 H -0.00 0.32 -0.36 -0.55 8.40 7.81 1pv3A17 ALA 961 HA -0.01 0.02 0.45 -0.75 4.34 4.04 1pv3A17 ALA 961 HB3 -0.01 0.11 0.21 -0.04 1.41 1.67 1pv3A17 LEU 962 H -0.00 0.64 0.14 -0.55 8.37 8.61 1pv3A17 LEU 962 HA -0.00 -0.04 0.54 -0.75 4.35 4.09 1pv3A17 LEU 962 HB2 -0.00 -0.06 0.09 -0.04 1.64 1.63 1pv3A17 LEU 962 HB3 0.00 0.20 0.21 -0.04 1.64 2.01 1pv3A17 LEU 962 HG 0.00 0.07 -0.62 -0.04 1.64 1.05 1pv3A17 LEU 962 HD13 -0.00 -0.02 -0.16 -0.04 0.93 0.71 1pv3A17 LEU 962 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 1pv3A17 ARG 963 H -0.00 0.66 -0.31 -0.55 8.46 8.25 1pv3A17 ARG 963 HA -0.00 0.00 0.52 -0.75 4.34 4.11 1pv3A17 ARG 963 HB2 -0.00 -0.07 0.09 -0.04 1.90 1.89 1pv3A17 ARG 963 HB3 0.00 0.09 0.13 -0.04 1.80 1.98 1pv3A17 ARG 963 HG2 -0.00 0.08 0.28 -0.04 1.67 1.99 1pv3A17 ARG 963 HG3 -0.00 0.09 -0.09 -0.04 1.67 1.63 1pv3A17 ARG 963 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1pv3A17 ARG 963 HD3 -0.00 -0.06 -0.04 -0.04 3.22 3.08 1pv3A17 THR 964 H -0.01 0.56 -0.24 -0.55 8.28 8.04 1pv3A17 THR 964 HA -0.00 0.03 0.60 -0.75 4.39 4.26 1pv3A17 THR 964 HB -0.01 0.08 0.25 -0.04 4.32 4.59 1pv3A17 THR 964 HG23 -0.01 -0.03 0.00 -0.04 1.22 1.14 1pv3A17 LEU 965 H -0.01 0.78 -0.05 -0.55 8.37 8.54 1pv3A17 LEU 965 HA 0.00 -0.05 0.53 -0.75 4.35 4.07 1pv3A17 LEU 965 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.66 1pv3A17 LEU 965 HB3 -0.00 0.14 0.30 -0.04 1.64 2.04 1pv3A17 LEU 965 HG 0.01 -0.12 -0.20 -0.04 1.64 1.29 1pv3A17 LEU 965 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1pv3A17 LEU 965 HD23 0.00 0.01 -0.04 -0.04 0.89 0.83 1pv3A17 LEU 966 H -0.00 0.57 -0.17 -0.55 8.37 8.23 1pv3A17 LEU 966 HA 0.00 -0.02 0.37 -0.75 4.35 3.95 1pv3A17 LEU 966 HB2 0.00 0.09 0.11 -0.04 1.64 1.79 1pv3A17 LEU 966 HB3 0.00 0.10 0.21 -0.04 1.64 1.91 1pv3A17 LEU 966 HG 0.00 -0.07 0.07 -0.04 1.64 1.59 1pv3A17 LEU 966 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 1pv3A17 LEU 966 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.66 1pv3A17 ALA 967 H 0.00 0.64 -0.20 -0.55 8.40 8.29 1pv3A17 ALA 967 HA 0.00 0.02 0.50 -0.75 4.34 4.10 1pv3A17 ALA 967 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 1pv3A17 THR 968 H 0.00 0.61 -0.16 -0.55 8.28 8.19 1pv3A17 THR 968 HA 0.01 0.08 0.44 -0.75 4.39 4.17 1pv3A17 THR 968 HB 0.02 -0.16 -0.07 -0.04 4.32 4.07 1pv3A17 THR 968 HG23 0.01 0.05 -0.08 -0.04 1.22 1.16 1pv3A17 VAL 969 H 0.01 0.53 -0.24 -0.55 8.24 7.99 1pv3A17 VAL 969 HA 0.01 0.01 0.56 -0.75 4.13 3.96 1pv3A17 VAL 969 HB 0.01 0.17 0.15 -0.04 2.12 2.41 1pv3A17 VAL 969 HG13 0.01 -0.03 -0.03 -0.04 0.97 0.88 1pv3A17 VAL 969 HG23 0.01 0.00 0.01 -0.04 0.95 0.94 1pv3A17 ASP 970 H 0.01 0.43 -0.14 -0.55 8.40 8.15 1pv3A17 ASP 970 HA 0.01 0.01 0.35 -0.75 4.63 4.25 1pv3A17 ASP 970 HB2 0.00 0.05 0.11 -0.04 2.71 2.84 1pv3A17 ASP 970 HB3 0.01 -0.04 0.23 -0.04 2.70 2.86 1pv3A17 GLU 971 H 0.01 0.75 -0.03 -0.55 8.60 8.78 1pv3A17 GLU 971 HA 0.01 0.05 0.43 -0.75 4.29 4.02 1pv3A17 GLU 971 HB2 0.01 0.31 0.20 -0.04 2.09 2.56 1pv3A17 GLU 971 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 1pv3A17 GLU 971 HG2 0.01 -0.02 0.05 -0.04 2.34 2.33 1pv3A17 GLU 971 HG3 0.01 -0.03 0.00 -0.04 2.34 2.28 1pv3A17 SER 972 H 0.01 0.22 -0.62 -0.55 8.46 7.52 1pv3A17 SER 972 HA 0.01 0.01 0.45 -0.75 4.49 4.20 1pv3A17 SER 972 HB2 0.01 0.18 0.20 -0.04 3.95 4.30 1pv3A17 SER 972 HB3 0.01 -0.14 0.08 -0.04 3.93 3.84 1pv3A17 LEU 973 H 0.01 0.45 -0.70 -0.55 8.37 7.58 1pv3A17 LEU 973 HA 0.03 -0.10 0.37 -0.75 4.35 3.89 1pv3A17 LEU 973 HB2 0.02 -0.06 0.13 -0.04 1.64 1.69 1pv3A17 LEU 973 HB3 0.02 0.23 0.19 -0.04 1.64 2.03 1pv3A17 LEU 973 HG 0.08 -0.16 0.03 -0.04 1.64 1.54 1pv3A17 LEU 973 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 1pv3A17 LEU 973 HD23 0.04 0.01 -0.23 -0.04 0.89 0.67 1pv3A17 PRO 974 HA -0.00 0.14 0.59 -0.51 4.44 4.66 1pv3A17 PRO 974 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 1pv3A17 PRO 974 HB3 0.00 -0.03 0.11 -0.04 2.02 2.07 1pv3A17 PRO 974 HG2 0.01 -0.02 0.06 -0.04 2.03 2.03 1pv3A17 PRO 974 HG3 0.01 -0.04 0.03 -0.04 2.03 1.99 1pv3A17 PRO 974 HD2 0.01 0.35 0.12 -0.04 3.68 4.12 1pv3A17 PRO 974 HD3 0.01 0.25 0.25 -0.04 3.65 4.12 1pv3A17 VAL 975 H 0.01 0.09 -0.67 -0.55 8.24 7.12 1pv3A17 VAL 975 HA 0.00 0.09 0.75 -0.75 4.13 4.21 1pv3A17 VAL 975 HB 0.01 -0.09 0.18 -0.04 2.12 2.18 1pv3A17 VAL 975 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.76 1pv3A17 VAL 975 HG23 0.01 0.05 -0.05 -0.04 0.95 0.91 1pv3A17 LEU 976 H 0.01 0.55 -0.00 -0.55 8.37 8.38 1pv3A17 LEU 976 HA 0.00 0.10 0.58 -0.75 4.35 4.28 1pv3A17 LEU 976 HB2 0.01 0.06 0.07 -0.04 1.64 1.73 1pv3A17 LEU 976 HB3 0.01 -0.15 0.07 -0.04 1.64 1.53 1pv3A17 LEU 976 HG 0.01 0.11 0.09 -0.04 1.64 1.82 1pv3A17 LEU 976 HD13 0.02 -0.05 -0.01 -0.04 0.93 0.85 1pv3A17 LEU 976 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1pv3A17 PRO 977 HA -0.02 0.13 0.31 -0.51 4.44 4.35 1pv3A17 PRO 977 HB2 -0.02 -0.36 0.21 -0.04 2.28 2.07 1pv3A17 PRO 977 HB3 -0.02 0.09 0.11 -0.04 2.02 2.16 1pv3A17 PRO 977 HG2 -0.00 0.01 0.12 -0.04 2.03 2.12 1pv3A17 PRO 977 HG3 -0.01 0.11 0.13 -0.04 2.03 2.23 1pv3A17 PRO 977 HD2 0.00 -0.00 0.20 -0.04 3.68 3.84 1pv3A17 PRO 977 HD3 -0.00 0.23 0.23 -0.04 3.65 4.06 1pv3A17 ALA 978 H -0.03 -0.19 -0.03 -0.55 8.40 7.60 1pv3A17 ALA 978 HA -0.09 0.25 0.38 -0.75 4.34 4.13 1pv3A17 ALA 978 HB3 -0.15 0.07 0.04 -0.04 1.41 1.33 1pv3A17 SER 979 H -0.04 0.07 0.14 -0.55 8.46 8.09 1pv3A17 SER 979 HA -0.02 0.10 0.33 -0.75 4.49 4.14 1pv3A17 SER 979 HB2 0.02 -0.00 0.10 -0.04 3.95 4.03 1pv3A17 SER 979 HB3 0.03 0.04 0.12 -0.04 3.93 4.07 1pv3A17 THR 980 H 0.03 0.16 -0.19 -0.55 8.28 7.73 1pv3A17 THR 980 HA 0.03 0.05 0.28 -0.75 4.39 4.00 1pv3A17 THR 980 HB 0.03 -0.07 0.11 -0.04 4.32 4.35 1pv3A17 THR 980 HG23 0.03 0.03 -0.22 -0.04 1.22 1.02 1pv3A17 HIS 981 H 0.20 0.46 -0.89 -0.55 8.41 7.64 1pv3A17 HIS 981 HA -0.03 0.08 0.32 -0.75 4.63 4.25 1pv3A17 HIS 981 HB2 -0.03 -0.02 0.08 -0.04 3.26 3.25 1pv3A17 HIS 981 HB3 -0.02 0.20 0.14 -0.04 3.20 3.47 1pv3A17 HIS 981 HD2 -0.02 0.01 -0.02 -0.04 6.97 6.89 1pv3A17 HIS 981 HE1 -0.05 -0.08 0.03 -0.04 7.75 7.61 1pv3A17 ARG 982 H -0.10 0.28 -0.23 -0.55 8.46 7.85 1pv3A17 ARG 982 HA -0.27 0.15 0.60 -0.75 4.34 4.06 1pv3A17 ARG 982 HB2 -0.26 0.02 0.09 -0.04 1.90 1.71 1pv3A17 ARG 982 HB3 -0.49 0.06 0.06 -0.04 1.80 1.38 1pv3A17 ARG 982 HG2 -0.27 0.13 0.11 -0.04 1.67 1.60 1pv3A17 ARG 982 HG3 -0.54 -0.01 -0.09 -0.04 1.67 0.99 1pv3A17 ARG 982 HD2 -0.70 -0.10 0.01 -0.04 3.22 2.38 1pv3A17 ARG 982 HD3 -0.38 0.04 -0.01 -0.04 3.22 2.82 1pv3A17 GLU 983 H -0.08 0.25 -0.27 -0.55 8.60 7.95 1pv3A17 GLU 983 HA -0.02 0.10 0.65 -0.75 4.29 4.27 1pv3A17 GLU 983 HB2 -0.00 -0.01 0.19 -0.04 2.09 2.22 1pv3A17 GLU 983 HB3 0.01 0.02 -0.08 -0.04 1.99 1.90 1pv3A17 GLU 983 HG2 0.05 0.12 0.09 -0.04 2.34 2.56 1pv3A17 GLU 983 HG3 0.05 -0.02 0.04 -0.04 2.34 2.37 1pv3A17 ILE 984 H -0.02 0.53 -0.14 -0.55 8.25 8.07 1pv3A17 ILE 984 HA -0.00 -0.03 0.40 -0.75 4.18 3.80 1pv3A17 ILE 984 HB 0.01 0.13 0.10 -0.04 1.89 2.08 1pv3A17 ILE 984 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.40 1pv3A17 ILE 984 HG13 0.01 -0.08 -0.02 -0.04 1.21 1.08 1pv3A17 ILE 984 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.73 1pv3A17 ILE 984 HD13 0.03 0.01 -0.30 -0.04 0.88 0.57 1pv3A17 GLU 985 H -0.06 0.20 -0.35 -0.55 8.60 7.84 1pv3A17 GLU 985 HA -0.03 0.08 0.43 -0.75 4.29 4.01 1pv3A17 GLU 985 HB2 -0.11 0.03 0.21 -0.04 2.09 2.18 1pv3A17 GLU 985 HB3 -0.07 -0.02 -0.01 -0.04 1.99 1.86 1pv3A17 GLU 985 HG2 -0.06 -0.02 0.03 -0.04 2.34 2.25 1pv3A17 GLU 985 HG3 -0.15 0.42 0.07 -0.04 2.34 2.64 1pv3A17 MET 986 H -0.05 0.38 -0.29 -0.55 8.47 7.97 1pv3A17 MET 986 HA -0.02 0.06 0.21 -0.75 4.52 4.02 1pv3A17 MET 986 HB2 -0.02 0.06 0.15 -0.04 2.15 2.29 1pv3A17 MET 986 HB3 -0.01 0.05 0.20 -0.04 2.03 2.23 1pv3A17 MET 986 HG2 0.00 -0.04 -0.20 -0.04 2.63 2.35 1pv3A17 MET 986 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.54 1pv3A17 MET 986 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05 1pv3A17 ALA 987 H -0.01 0.56 -0.15 -0.55 8.40 8.25 1pv3A17 ALA 987 HA -0.00 0.03 0.37 -0.75 4.34 3.98 1pv3A17 ALA 987 HB3 0.00 -0.02 0.11 -0.04 1.41 1.47 1pv3A17 GLN 988 H -0.00 0.41 -0.05 -0.55 8.47 8.28 1pv3A17 GLN 988 HA -0.00 0.00 0.46 -0.75 4.36 4.07 1pv3A17 GLN 988 HB2 -0.00 -0.05 0.14 -0.04 2.15 2.20 1pv3A17 GLN 988 HB3 0.00 -0.01 0.14 -0.04 2.02 2.11 1pv3A17 GLN 988 HG2 -0.01 0.30 0.13 -0.04 2.40 2.78 1pv3A17 GLN 988 HG3 -0.00 -0.05 -0.20 -0.04 2.39 2.09 1pv3A17 GLN 988 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.84 1pv3A17 GLN 988 HE22 -0.01 0.01 -0.10 -0.04 7.69 7.56 1pv3A17 LYS 989 H -0.01 0.26 -0.59 -0.55 8.42 7.53 1pv3A17 LYS 989 HA -0.01 0.04 0.55 -0.75 4.32 4.15 1pv3A17 LYS 989 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.88 1pv3A17 LYS 989 HB3 -0.01 0.26 0.18 -0.04 1.79 2.18 1pv3A17 LYS 989 HG2 -0.01 0.03 -0.43 -0.04 1.46 1.01 1pv3A17 LYS 989 HG3 -0.01 -0.08 -0.06 -0.04 1.46 1.27 1pv3A17 LYS 989 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 1pv3A17 LYS 989 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1pv3A17 LYS 989 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1pv3A17 LYS 989 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1pv3A17 LEU 990 H -0.01 0.50 -0.02 -0.55 8.37 8.30 1pv3A17 LEU 990 HA -0.01 0.02 0.48 -0.75 4.35 4.09 1pv3A17 LEU 990 HB2 -0.00 0.07 0.18 -0.04 1.64 1.84 1pv3A17 LEU 990 HB3 -0.00 0.19 0.33 -0.04 1.64 2.12 1pv3A17 LEU 990 HG -0.01 -0.04 -0.30 -0.04 1.64 1.25 1pv3A17 LEU 990 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.90 1pv3A17 LEU 990 HD23 -0.01 -0.00 0.05 -0.04 0.89 0.89 1pv3A17 LEU 991 H -0.00 0.50 -0.05 -0.55 8.37 8.27 1pv3A17 LEU 991 HA -0.01 0.01 0.37 -0.75 4.35 3.96 1pv3A17 LEU 991 HB2 -0.00 0.06 0.06 -0.04 1.64 1.71 1pv3A17 LEU 991 HB3 -0.00 0.10 -0.06 -0.04 1.64 1.63 1pv3A17 LEU 991 HG -0.00 -0.00 0.02 -0.04 1.64 1.61 1pv3A17 LEU 991 HD13 -0.00 -0.03 0.02 -0.04 0.93 0.89 1pv3A17 LEU 991 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.83 1pv3A17 ASN 992 H -0.00 0.18 -0.70 -0.55 8.53 7.45 1pv3A17 ASN 992 HA -0.00 -0.00 0.33 -0.75 4.76 4.33 1pv3A17 ASN 992 HB2 -0.00 0.39 0.33 -0.04 2.88 3.56 1pv3A17 ASN 992 HB3 -0.00 0.36 0.31 -0.04 2.79 3.42 1pv3A17 ASN 992 HD21 -0.00 0.04 0.02 -0.04 7.03 7.05 1pv3A17 ASN 992 HD22 -0.00 -0.03 -0.02 -0.04 7.74 7.65 1pv3A17 SER 993 H -0.00 0.64 -0.04 -0.55 8.46 8.51 1pv3A17 SER 993 HA 0.00 0.08 0.52 -0.75 4.49 4.34 1pv3A17 SER 993 HB2 -0.00 0.03 0.10 -0.04 3.95 4.04 1pv3A17 SER 993 HB3 -0.00 0.07 0.11 -0.04 3.93 4.07 1pv3A17 ASP 994 H -0.00 0.51 -0.09 -0.55 8.40 8.27 1pv3A17 ASP 994 HA -0.00 0.06 0.52 -0.75 4.63 4.45 1pv3A17 ASP 994 HB2 -0.01 0.12 0.13 -0.04 2.71 2.91 1pv3A17 ASP 994 HB3 -0.01 -0.01 -0.05 -0.04 2.70 2.59 1pv3A17 LEU 995 H -0.00 0.81 -0.08 -0.55 8.37 8.55 1pv3A17 LEU 995 HA 0.00 -0.01 0.71 -0.75 4.35 4.30 1pv3A17 LEU 995 HB2 0.00 -0.03 0.12 -0.04 1.64 1.70 1pv3A17 LEU 995 HB3 0.00 0.17 0.08 -0.04 1.64 1.86 1pv3A17 LEU 995 HG 0.01 -0.09 0.10 -0.04 1.64 1.62 1pv3A17 LEU 995 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.80 1pv3A17 LEU 995 HD23 0.01 0.01 -0.10 -0.04 0.89 0.76 1pv3A17 ALA 996 H 0.00 0.27 -0.49 -0.55 8.40 7.64 1pv3A17 ALA 996 HA 0.01 0.06 0.73 -0.75 4.34 4.38 1pv3A17 ALA 996 HB3 0.00 0.06 0.16 -0.04 1.41 1.59 1pv3A17 GLU 997 H 0.00 0.29 -0.31 -0.55 8.60 8.03 1pv3A17 GLU 997 HA 0.01 0.04 0.58 -0.75 4.29 4.17 1pv3A17 GLU 997 HB2 0.00 0.01 0.14 -0.04 2.09 2.21 1pv3A17 GLU 997 HB3 0.00 0.26 0.27 -0.04 1.99 2.49 1pv3A17 GLU 997 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 1pv3A17 GLU 997 HG3 0.00 -0.03 -0.17 -0.04 2.34 2.10 1pv3A17 LEU 998 H 0.00 0.53 -0.04 -0.55 8.37 8.31 1pv3A17 LEU 998 HA -0.00 0.04 0.37 -0.75 4.35 4.00 1pv3A17 LEU 998 HB2 0.00 0.00 -0.04 -0.04 1.64 1.56 1pv3A17 LEU 998 HB3 0.00 0.06 0.20 -0.04 1.64 1.87 1pv3A17 LEU 998 HG -0.00 0.00 -0.53 -0.04 1.64 1.07 1pv3A17 LEU 998 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.84 1pv3A17 LEU 998 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 1pv3A17 ILE 999 H 0.01 0.38 -0.46 -0.55 8.25 7.63 1pv3A17 ILE 999 HA 0.01 -0.00 0.14 -0.75 4.18 3.58 1pv3A17 ILE 999 HB 0.01 0.11 0.10 -0.04 1.89 2.07 1pv3A17 ILE 999 HG12 0.02 -0.10 0.00 -0.04 1.49 1.37 1pv3A17 ILE 999 HG13 0.01 0.31 0.14 -0.04 1.21 1.63 1pv3A17 ILE 999 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 1pv3A17 ILE 999 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.83 1pv3A17 ASN 1000 H 0.02 0.37 -0.30 -0.55 8.53 8.07 1pv3A17 ASN 1000 HA 0.02 0.04 0.37 -0.75 4.76 4.43 1pv3A17 ASN 1000 HB2 0.04 0.10 0.16 -0.04 2.88 3.14 1pv3A17 ASN 1000 HB3 0.04 -0.04 0.04 -0.04 2.79 2.79 1pv3A17 ASN 1000 HD21 0.02 -0.07 0.06 -0.04 7.03 7.00 1pv3A17 ASN 1000 HD22 0.01 -0.05 -0.01 -0.04 7.74 7.66 1pv3A17 LYS 1001 H 0.04 0.44 -0.21 -0.55 8.42 8.14 1pv3A17 LYS 1001 HA 0.30 0.06 0.43 -0.75 4.32 4.35 1pv3A17 LYS 1001 HB2 0.05 0.13 0.06 -0.04 1.87 2.07 1pv3A17 LYS 1001 HB3 0.12 0.02 0.05 -0.04 1.79 1.93 1pv3A17 LYS 1001 HG2 0.11 -0.03 -0.01 -0.04 1.46 1.49 1pv3A17 LYS 1001 HG3 0.08 -0.04 -0.03 -0.04 1.46 1.44 1pv3A17 LYS 1001 HD2 0.01 0.08 -0.01 -0.04 1.69 1.73 1pv3A17 LYS 1001 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 1pv3A17 LYS 1001 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1pv3A17 LYS 1001 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 1pv3A17 MET 1002 H -0.01 0.56 -0.07 -0.55 8.47 8.40 1pv3A17 MET 1002 HA -0.28 0.03 0.34 -0.75 4.52 3.86 1pv3A17 MET 1002 HB2 -0.31 -0.10 0.04 -0.04 2.15 1.73 1pv3A17 MET 1002 HB3 -0.10 0.19 0.10 -0.04 2.03 2.19 1pv3A17 MET 1002 HG2 0.00 0.30 0.10 -0.04 2.63 2.99 1pv3A17 MET 1002 HG3 0.05 -0.12 -0.33 -0.04 2.56 2.13 1pv3A17 MET 1002 HE3 0.06 -0.03 -0.12 -0.04 2.10 1.97 1pv3A17 LYS 1003 H -0.00 0.25 -0.81 -0.55 8.42 7.30 1pv3A17 LYS 1003 HA 0.06 -0.01 0.19 -0.75 4.32 3.80 1pv3A17 LYS 1003 HB2 0.01 0.42 0.25 -0.04 1.87 2.51 1pv3A17 LYS 1003 HB3 -0.02 0.01 0.12 -0.04 1.79 1.86 1pv3A17 LYS 1003 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.41 1pv3A17 LYS 1003 HG3 0.00 -0.06 -0.02 -0.04 1.46 1.34 1pv3A17 LYS 1003 HD2 0.04 -0.08 0.01 -0.04 1.69 1.62 1pv3A17 LYS 1003 HD3 0.03 0.13 -0.01 -0.04 1.68 1.79 1pv3A17 LYS 1003 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 1pv3A17 LYS 1003 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1pv3A17 LEU 1004 H -0.14 0.41 -0.05 -0.55 8.37 8.05 1pv3A17 LEU 1004 HA -0.17 0.05 0.40 -0.75 4.35 3.87 1pv3A17 LEU 1004 HB2 -1.12 0.11 0.10 -0.04 1.64 0.68 1pv3A17 LEU 1004 HB3 -0.90 -0.07 0.07 -0.04 1.64 0.71 1pv3A17 LEU 1004 HG -0.14 -0.02 0.04 -0.04 1.64 1.47 1pv3A17 LEU 1004 HD13 -0.06 0.01 0.06 -0.04 0.93 0.90 1pv3A17 LEU 1004 HD23 -0.07 -0.00 0.02 -0.04 0.89 0.79 1pv3A17 ALA 1005 H -0.08 0.27 -0.91 -0.55 8.40 7.13 1pv3A17 ALA 1005 HA 0.08 -0.03 0.05 -0.75 4.34 3.69 1pv3A17 ALA 1005 HB3 -0.00 0.06 -0.01 -0.04 1.41 1.42 1pv3A17 GLN 1006 H 0.47 0.43 -0.06 -0.55 8.47 8.77 1pv3A17 GLN 1006 HA 0.07 0.01 0.58 -0.75 4.36 4.28 1pv3A17 GLN 1006 HB2 -0.10 0.02 0.05 -0.04 2.15 2.07 1pv3A17 GLN 1006 HB3 -0.30 -0.14 0.01 -0.04 2.02 1.54 1pv3A17 GLN 1006 HG2 0.12 -0.06 -0.40 -0.04 2.40 2.03 1pv3A17 GLN 1006 HG3 0.21 0.25 0.09 -0.04 2.39 2.91 1pv3A17 GLN 1006 HE21 -0.01 0.14 -0.03 -0.04 6.97 7.03 1pv3A17 GLN 1006 HE22 -0.04 -0.06 -0.09 -0.04 7.69 7.46 1pv3A17 GLN 1007 H 0.00 0.27 -0.52 -0.55 8.47 7.68 1pv3A17 GLN 1007 HA -0.15 0.05 0.38 -0.75 4.36 3.89 1pv3A17 GLN 1007 HB2 -0.04 0.19 0.15 -0.04 2.15 2.40 1pv3A17 GLN 1007 HB3 -0.11 -0.03 0.01 -0.04 2.02 1.85 1pv3A17 GLN 1007 HG2 -0.07 -0.01 0.02 -0.04 2.40 2.29 1pv3A17 GLN 1007 HG3 -0.06 0.25 -0.05 -0.04 2.39 2.49 1pv3A17 GLN 1007 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1pv3A17 GLN 1007 HE22 -0.03 0.02 -0.05 -0.04 7.69 7.58 1pv3A17 TYR 1008 H 0.07 0.45 -0.29 -0.55 8.29 7.97 1pv3A17 TYR 1008 HA 0.00 0.26 0.88 -0.75 4.56 4.94 1pv3A17 TYR 1008 HB2 -0.00 -0.02 0.18 -0.04 3.06 3.17 1pv3A17 TYR 1008 HB3 0.01 -0.17 0.25 -0.04 2.98 3.03 1pv3A17 TYR 1008 HD2 -0.02 -0.03 -0.00 -0.04 7.15 7.05 1pv3A17 TYR 1008 HE2 -0.01 0.00 0.01 -0.04 6.85 6.81 1pv3A17 VAL 1009 H 0.02 0.40 -0.43 -0.55 8.24 7.68 1pv3A17 VAL 1009 HA 0.11 0.01 0.49 -0.75 4.13 4.00 1pv3A17 VAL 1009 HB 0.04 -0.14 0.21 -0.04 2.12 2.20 1pv3A17 VAL 1009 HG13 -0.03 0.10 -0.00 -0.04 0.97 0.99 1pv3A17 VAL 1009 HG23 0.02 -0.02 0.06 -0.04 0.95 0.97 1pv3A17 MET 1010 H 0.05 0.04 -0.48 -0.55 8.47 7.53 1pv3A17 MET 1010 HA 0.04 0.09 0.41 -0.75 4.52 4.31 1pv3A17 MET 1010 HB2 0.15 -0.12 0.05 -0.04 2.15 2.18 1pv3A17 MET 1010 HB3 0.07 0.03 0.03 -0.04 2.03 2.12 1pv3A17 MET 1010 HG2 0.02 0.05 0.07 -0.04 2.63 2.73 1pv3A17 MET 1010 HG3 0.01 -0.01 0.07 -0.04 2.56 2.59 1pv3A17 MET 1010 HE3 -0.06 0.02 0.07 -0.04 2.10 2.09 1pv3A17 THR 1011 H 0.11 0.20 -0.33 -0.55 8.28 7.72 1pv3A17 THR 1011 HA 0.06 0.20 0.47 -0.75 4.39 4.37 1pv3A17 THR 1011 HB 0.05 -0.20 0.11 -0.04 4.32 4.24 1pv3A17 THR 1011 HG23 0.03 0.00 -0.04 -0.04 1.22 1.17 1pv3A17 SER 1012 H 0.07 0.11 0.15 -0.55 8.46 8.24 1pv3A17 SER 1012 HA 0.05 0.09 0.15 -0.75 4.49 4.02 1pv3A17 SER 1012 HB2 0.02 0.05 0.07 -0.04 3.95 4.05 1pv3A17 SER 1012 HB3 0.01 0.06 0.15 -0.04 3.93 4.10 1pv3A17 LEU 1013 H 0.11 0.13 0.15 -0.55 8.37 8.22 1pv3A17 LEU 1013 HA 0.38 0.01 0.33 -0.75 4.35 4.32 1pv3A17 LEU 1013 HB2 0.11 0.13 0.06 -0.04 1.64 1.90 1pv3A17 LEU 1013 HB3 -0.07 -0.03 -0.06 -0.04 1.64 1.43 1pv3A17 LEU 1013 HG 0.11 -0.05 0.16 -0.04 1.64 1.82 1pv3A17 LEU 1013 HD13 0.07 -0.01 0.05 -0.04 0.93 1.01 1pv3A17 LEU 1013 HD23 0.13 -0.02 0.05 -0.04 0.89 1.01 1pv3A17 GLN 1014 H 0.15 0.28 -0.55 -0.55 8.47 7.80 1pv3A17 GLN 1014 HA 0.17 -0.15 0.11 -0.75 4.36 3.74 1pv3A17 GLN 1014 HB2 0.16 0.05 0.05 -0.04 2.15 2.37 1pv3A17 GLN 1014 HB3 0.12 0.17 0.09 -0.04 2.02 2.36 1pv3A17 GLN 1014 HG2 0.11 0.16 0.03 -0.04 2.40 2.67 1pv3A17 GLN 1014 HG3 0.10 0.02 -0.11 -0.04 2.39 2.37 1pv3A17 GLN 1014 HE21 0.31 0.02 -0.25 -0.04 6.97 7.02 1pv3A17 GLN 1014 HE22 0.31 -0.05 -0.08 -0.04 7.69 7.83 1pv3A17 GLN 1015 H 0.10 0.51 -0.00 -0.55 8.47 8.53 1pv3A17 GLN 1015 HA 0.06 0.05 0.18 -0.75 4.36 3.90 1pv3A17 GLN 1015 HB2 0.04 0.07 0.15 -0.04 2.15 2.38 1pv3A17 GLN 1015 HB3 0.03 -0.03 0.07 -0.04 2.02 2.05 1pv3A17 GLN 1015 HG2 0.05 -0.01 0.05 -0.04 2.40 2.45 1pv3A17 GLN 1015 HG3 0.06 0.12 0.13 -0.04 2.39 2.67 1pv3A17 GLN 1015 HE21 0.03 -0.04 0.02 -0.04 6.97 6.94 1pv3A17 GLN 1015 HE22 0.04 0.09 0.05 -0.04 7.69 7.83 1pv3A17 GLU 1016 H 0.07 0.38 -0.14 -0.55 8.60 8.37 1pv3A17 GLU 1016 HA -0.03 0.04 0.53 -0.75 4.29 4.08 1pv3A17 GLU 1016 HB2 -0.01 0.02 0.10 -0.04 2.09 2.15 1pv3A17 GLU 1016 HB3 -0.02 0.09 0.13 -0.04 1.99 2.15 1pv3A17 GLU 1016 HG2 -0.26 -0.03 -0.16 -0.04 2.34 1.85 1pv3A17 GLU 1016 HG3 -0.10 -0.02 0.05 -0.04 2.34 2.23 1pv3A17 TYR 1017 H 0.18 0.93 0.04 -0.55 8.29 8.89 1pv3A17 TYR 1017 HA -0.02 -0.02 0.32 -0.75 4.56 4.09 1pv3A17 TYR 1017 HB2 0.01 0.21 -0.06 -0.04 3.06 3.18 1pv3A17 TYR 1017 HB3 -0.04 0.29 -0.01 -0.04 2.98 3.17 1pv3A17 TYR 1017 HD2 0.01 0.05 0.16 -0.04 7.15 7.33 1pv3A17 TYR 1017 HE2 0.01 -0.02 0.00 -0.04 6.85 6.80 1pv3A17 LYS 1018 H 0.06 0.64 -0.16 -0.55 8.42 8.41 1pv3A17 LYS 1018 HA -0.16 -0.00 0.47 -0.75 4.32 3.88 1pv3A17 LYS 1018 HB2 0.00 0.02 0.07 -0.04 1.87 1.91 1pv3A17 LYS 1018 HB3 0.03 0.08 0.06 -0.04 1.79 1.91 1pv3A17 LYS 1018 HG2 0.08 0.10 0.02 -0.04 1.46 1.61 1pv3A17 LYS 1018 HG3 -0.01 -0.04 -0.07 -0.04 1.46 1.30 1pv3A17 LYS 1018 HD2 -0.29 -0.11 0.11 -0.04 1.69 1.36 1pv3A17 LYS 1018 HD3 -0.40 -0.03 0.01 -0.04 1.68 1.22 1pv3A17 LYS 1018 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 1pv3A17 LYS 1018 HE3 0.05 -0.05 -0.06 -0.04 2.99 2.89 1pv3A17 LYS 1019 H -0.01 0.46 -0.18 -0.55 8.42 8.13 1pv3A17 LYS 1019 HA -0.01 0.08 0.68 -0.75 4.32 4.31 1pv3A17 LYS 1019 HB2 -0.02 0.20 0.27 -0.04 1.87 2.28 1pv3A17 LYS 1019 HB3 -0.02 -0.05 0.02 -0.04 1.79 1.70 1pv3A17 LYS 1019 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.46 1pv3A17 LYS 1019 HG3 -0.01 -0.05 0.06 -0.04 1.46 1.42 1pv3A17 LYS 1019 HD2 0.00 -0.09 -0.11 -0.04 1.69 1.45 1pv3A17 LYS 1019 HD3 0.01 0.37 0.17 -0.04 1.68 2.19 1pv3A17 LYS 1019 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 1pv3A17 LYS 1019 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1pv3A17 GLN 1020 H -0.05 0.58 -0.06 -0.55 8.47 8.40 1pv3A17 GLN 1020 HA -0.03 0.00 0.54 -0.75 4.36 4.13 1pv3A17 GLN 1020 HB2 -0.08 0.14 0.13 -0.04 2.15 2.30 1pv3A17 GLN 1020 HB3 -0.05 -0.06 0.04 -0.04 2.02 1.91 1pv3A17 GLN 1020 HG2 -0.08 -0.06 0.06 -0.04 2.40 2.28 1pv3A17 GLN 1020 HG3 -0.11 0.21 0.14 -0.04 2.39 2.59 1pv3A17 GLN 1020 HE21 -0.17 -0.01 -0.01 -0.04 6.97 6.74 1pv3A17 GLN 1020 HE22 -0.09 -0.03 0.01 -0.04 7.69 7.54 1pv3A17 MET 1021 H -0.04 0.20 -0.67 -0.55 8.47 7.42 1pv3A17 MET 1021 HA -0.03 0.03 0.47 -0.75 4.52 4.23 1pv3A17 MET 1021 HB2 -0.14 0.10 0.05 -0.04 2.15 2.12 1pv3A17 MET 1021 HB3 -0.13 0.16 0.33 -0.04 2.03 2.36 1pv3A17 MET 1021 HG2 -0.10 -0.05 0.02 -0.04 2.63 2.46 1pv3A17 MET 1021 HG3 -0.34 -0.05 0.03 -0.04 2.56 2.16 1pv3A17 MET 1021 HE3 0.00 -0.01 -0.10 -0.04 2.10 1.95 1pv3A17 LEU 1022 H -0.03 0.82 0.00 -0.55 8.37 8.62 1pv3A17 LEU 1022 HA 0.01 0.03 0.39 -0.75 4.35 4.03 1pv3A17 LEU 1022 HB2 0.01 0.02 -0.01 -0.04 1.64 1.61 1pv3A17 LEU 1022 HB3 -0.01 0.21 0.17 -0.04 1.64 1.97 1pv3A17 LEU 1022 HG 0.00 -0.11 -0.16 -0.04 1.64 1.33 1pv3A17 LEU 1022 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1pv3A17 LEU 1022 HD23 -0.02 0.06 -0.03 -0.04 0.89 0.87 1pv3A17 THR 1023 H 0.00 0.35 -0.61 -0.55 8.28 7.48 1pv3A17 THR 1023 HA 0.09 0.10 0.77 -0.75 4.39 4.59 1pv3A17 THR 1023 HB 0.00 0.05 0.18 -0.04 4.32 4.51 1pv3A17 THR 1023 HG23 0.04 -0.02 -0.07 -0.04 1.22 1.13 1pv3A17 ALA 1024 H 0.01 0.74 -0.01 -0.55 8.40 8.58 1pv3A17 ALA 1024 HA 0.01 0.07 0.70 -0.75 4.34 4.35 1pv3A17 ALA 1024 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 1pv3A17 ALA 1025 H 0.02 0.41 -0.20 -0.55 8.40 8.09 1pv3A17 ALA 1025 HA 0.01 0.04 0.84 -0.75 4.34 4.48 1pv3A17 ALA 1025 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 1pv3A17 HIS 1026 H 0.11 0.40 -0.50 -0.55 8.41 7.87 1pv3A17 HIS 1026 HA 0.00 0.05 0.89 -0.75 4.63 4.81 1pv3A17 HIS 1026 HB2 -0.00 0.13 0.24 -0.04 3.26 3.59 1pv3A17 HIS 1026 HB3 -0.00 0.05 0.26 -0.04 3.20 3.46 1pv3A17 HIS 1026 HD2 0.01 -0.02 0.08 -0.04 6.97 6.99 1pv3A17 HIS 1026 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 1pv3A17 ALA 1027 H 0.01 0.49 -0.30 -0.55 8.40 8.06 1pv3A17 ALA 1027 HA -0.11 0.01 0.63 -0.75 4.34 4.11 1pv3A17 ALA 1027 HB3 -0.02 0.09 0.17 -0.04 1.41 1.61 1pv3A17 LEU 1028 H -0.01 0.38 -0.42 -0.55 8.37 7.78 1pv3A17 LEU 1028 HA -0.02 0.00 0.53 -0.75 4.35 4.11 1pv3A17 LEU 1028 HB2 0.01 0.17 0.25 -0.04 1.64 2.02 1pv3A17 LEU 1028 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 1pv3A17 LEU 1028 HG 0.00 0.30 0.20 -0.04 1.64 2.10 1pv3A17 LEU 1028 HD13 0.01 -0.02 0.05 -0.04 0.93 0.92 1pv3A17 LEU 1028 HD23 -0.00 -0.03 -0.27 -0.04 0.89 0.55 1pv3A17 ALA 1029 H -0.00 0.80 -0.24 -0.55 8.40 8.41 1pv3A17 ALA 1029 HA 0.00 -0.02 0.40 -0.75 4.34 3.98 1pv3A17 ALA 1029 HB3 0.05 0.05 0.17 -0.04 1.41 1.63 1pv3A17 VAL 1030 H -0.17 0.44 -0.53 -0.55 8.24 7.44 1pv3A17 VAL 1030 HA -0.11 0.05 0.38 -0.75 4.13 3.70 1pv3A17 VAL 1030 HB -0.18 0.01 0.28 -0.04 2.12 2.19 1pv3A17 VAL 1030 HG13 -0.08 -0.02 -0.13 -0.04 0.97 0.70 1pv3A17 VAL 1030 HG23 -0.48 0.06 0.05 -0.04 0.95 0.54 1pv3A17 ASP 1031 H -0.06 0.87 -0.00 -0.55 8.40 8.66 1pv3A17 ASP 1031 HA -0.03 0.04 0.45 -0.75 4.63 4.34 1pv3A17 ASP 1031 HB2 -0.03 0.19 0.09 -0.04 2.71 2.92 1pv3A17 ASP 1031 HB3 -0.02 -0.09 -0.02 -0.04 2.70 2.53 1pv3A17 ALA 1032 H -0.02 0.73 -0.12 -0.55 8.40 8.45 1pv3A17 ALA 1032 HA 0.00 -0.02 0.67 -0.75 4.34 4.24 1pv3A17 ALA 1032 HB3 0.00 0.00 0.07 -0.04 1.41 1.45 1pv3A17 LYS 1033 H -0.01 0.45 -0.38 -0.55 8.42 7.93 1pv3A17 LYS 1033 HA 0.03 -0.01 0.53 -0.75 4.32 4.12 1pv3A17 LYS 1033 HB2 0.01 0.13 0.20 -0.04 1.87 2.17 1pv3A17 LYS 1033 HB3 -0.01 0.26 0.24 -0.04 1.79 2.24 1pv3A17 LYS 1033 HG2 0.01 -0.07 -0.20 -0.04 1.46 1.17 1pv3A17 LYS 1033 HG3 0.03 -0.06 0.05 -0.04 1.46 1.44 1pv3A17 LYS 1033 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1pv3A17 LYS 1033 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 1pv3A17 LYS 1033 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1pv3A17 LYS 1033 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1pv3A17 ASN 1034 H -0.01 0.46 -0.18 -0.55 8.53 8.26 1pv3A17 ASN 1034 HA 0.00 0.03 0.36 -0.75 4.76 4.40 1pv3A17 ASN 1034 HB2 -0.01 0.12 0.12 -0.04 2.88 3.07 1pv3A17 ASN 1034 HB3 -0.01 0.04 0.23 -0.04 2.79 3.01 1pv3A17 ASN 1034 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 1pv3A17 ASN 1034 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.64 1pv3A17 LEU 1035 H 0.00 0.91 0.00 -0.55 8.37 8.74 1pv3A17 LEU 1035 HA 0.01 0.00 0.29 -0.75 4.35 3.90 1pv3A17 LEU 1035 HB2 0.00 -0.16 0.01 -0.04 1.64 1.45 1pv3A17 LEU 1035 HB3 0.00 0.15 0.18 -0.04 1.64 1.93 1pv3A17 LEU 1035 HG 0.01 -0.00 0.11 -0.04 1.64 1.72 1pv3A17 LEU 1035 HD13 0.01 -0.02 -0.35 -0.04 0.93 0.53 1pv3A17 LEU 1035 HD23 0.00 0.03 -0.05 -0.04 0.89 0.83 1pv3A17 LEU 1036 H 0.02 0.48 -0.22 -0.55 8.37 8.10 1pv3A17 LEU 1036 HA 0.02 0.08 0.51 -0.75 4.35 4.20 1pv3A17 LEU 1036 HB2 0.05 -0.17 0.01 -0.04 1.64 1.48 1pv3A17 LEU 1036 HB3 0.04 0.08 0.02 -0.04 1.64 1.74 1pv3A17 LEU 1036 HG 0.04 0.20 0.08 -0.04 1.64 1.92 1pv3A17 LEU 1036 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.75 1pv3A17 LEU 1036 HD23 0.09 0.03 -0.07 -0.04 0.89 0.90 1pv3A17 ASP 1037 H 0.02 0.48 -0.24 -0.55 8.40 8.12 1pv3A17 ASP 1037 HA 0.01 -0.05 0.42 -0.75 4.63 4.25 1pv3A17 ASP 1037 HB2 0.01 0.19 0.19 -0.04 2.71 3.05 1pv3A17 ASP 1037 HB3 0.01 0.26 0.23 -0.04 2.70 3.16 1pv3A17 VAL 1038 H 0.01 0.65 -0.26 -0.55 8.24 8.10 1pv3A17 VAL 1038 HA 0.02 0.01 0.50 -0.75 4.13 3.91 1pv3A17 VAL 1038 HB 0.01 0.19 0.20 -0.04 2.12 2.48 1pv3A17 VAL 1038 HG13 0.03 -0.03 -0.08 -0.04 0.97 0.85 1pv3A17 VAL 1038 HG23 0.01 0.06 -0.05 -0.04 0.95 0.93 1pv3A17 ILE 1039 H 0.02 0.49 -0.15 -0.55 8.25 8.06 1pv3A17 ILE 1039 HA 0.02 0.06 0.80 -0.75 4.18 4.31 1pv3A17 ILE 1039 HB 0.02 0.08 0.17 -0.04 1.89 2.12 1pv3A17 ILE 1039 HG12 0.01 0.07 -0.04 -0.04 1.49 1.49 1pv3A17 ILE 1039 HG13 0.02 -0.07 -0.09 -0.04 1.21 1.03 1pv3A17 ILE 1039 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.80 1pv3A17 ILE 1039 HD13 0.01 0.00 -0.25 -0.04 0.88 0.60 1pv3A17 ASP 1040 H 0.02 0.89 0.10 -0.55 8.40 8.86 1pv3A17 ASP 1040 HA 0.01 0.01 0.63 -0.75 4.63 4.53 1pv3A17 ASP 1040 HB2 0.01 0.17 0.18 -0.04 2.71 3.04 1pv3A17 ASP 1040 HB3 0.00 -0.06 0.03 -0.04 2.70 2.63 1pv3A17 GLN 1041 H 0.01 0.83 -0.12 -0.55 8.47 8.64 1pv3A17 GLN 1041 HA 0.01 0.01 0.55 -0.75 4.36 4.18 1pv3A17 GLN 1041 HB2 0.02 0.19 0.28 -0.04 2.15 2.60 1pv3A17 GLN 1041 HB3 0.02 -0.05 -0.03 -0.04 2.02 1.93 1pv3A17 GLN 1041 HG2 0.01 -0.07 0.06 -0.04 2.40 2.36 1pv3A17 GLN 1041 HG3 0.01 0.04 0.05 -0.04 2.39 2.45 1pv3A17 GLN 1041 HE21 0.01 0.03 -0.14 -0.04 6.97 6.83 1pv3A17 GLN 1041 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.60 1pv3A17 ALA 1042 H 0.03 0.27 -0.50 -0.55 8.40 7.65 1pv3A17 ALA 1042 HA 0.06 -0.03 0.34 -0.75 4.34 3.95 1pv3A17 ALA 1042 HB3 0.03 0.09 0.25 -0.04 1.41 1.74 1pv3A17 ARG 1043 H 0.02 0.61 -0.26 -0.55 8.46 8.27 1pv3A17 ARG 1043 HA 0.02 -0.02 0.27 -0.75 4.34 3.86 1pv3A17 ARG 1043 HB2 0.01 0.02 0.06 -0.04 1.90 1.95 1pv3A17 ARG 1043 HB3 0.02 0.02 0.11 -0.04 1.80 1.91 1pv3A17 ARG 1043 HG2 0.01 -0.15 0.10 -0.04 1.67 1.59 1pv3A17 ARG 1043 HG3 0.01 0.17 0.16 -0.04 1.67 1.97 1pv3A17 ARG 1043 HD2 0.01 -0.13 0.13 -0.04 3.22 3.19 1pv3A17 ARG 1043 HD3 0.01 0.04 -0.21 -0.04 3.22 3.02 1pv3A17 LEU 1044 H 0.02 0.25 -0.47 -0.55 8.37 7.62 1pv3A17 LEU 1044 HA 0.01 0.13 0.52 -0.75 4.35 4.25 1pv3A17 LEU 1044 HB2 0.01 0.16 -0.14 -0.04 1.64 1.63 1pv3A17 LEU 1044 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 1pv3A17 LEU 1044 HG 0.00 -0.18 -0.01 -0.04 1.64 1.41 1pv3A17 LEU 1044 HD13 0.01 0.00 -0.22 -0.04 0.93 0.68 1pv3A17 LEU 1044 HD23 0.01 0.03 0.09 -0.04 0.89 0.98 1pv3A17 LYS 1045 H 0.02 0.95 0.06 -0.55 8.42 8.91 1pv3A17 LYS 1045 HA 0.02 0.04 0.31 -0.75 4.32 3.94 1pv3A17 LYS 1045 HB2 0.03 0.17 0.04 -0.04 1.87 2.07 1pv3A17 LYS 1045 HB3 0.06 0.00 0.07 -0.04 1.79 1.88 1pv3A17 LYS 1045 HG2 0.03 -0.13 -0.11 -0.04 1.46 1.21 1pv3A17 LYS 1045 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1pv3A17 LYS 1045 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.58 1pv3A17 LYS 1045 HD3 0.02 0.03 -0.07 -0.04 1.68 1.62 1pv3A17 LYS 1045 HE2 0.10 0.02 -0.09 -0.04 2.99 2.98 1pv3A17 LYS 1045 HE3 0.10 -0.07 -0.10 -0.04 2.99 2.88 1pv3A17 MET 1046 H 0.04 0.86 -0.12 -0.55 8.47 8.71 1pv3A17 MET 1046 HA 0.06 -0.11 0.41 -0.75 4.52 4.13 1pv3A17 MET 1046 HB2 0.04 0.15 0.06 -0.04 2.15 2.35 1pv3A17 MET 1046 HB3 0.04 -0.08 0.04 -0.04 2.03 1.99 1pv3A17 MET 1046 HG2 0.09 0.04 -0.01 -0.04 2.63 2.72 1pv3A17 MET 1046 HG3 0.05 -0.13 -0.25 -0.04 2.56 2.19 1pv3A17 MET 1046 HE3 0.17 -0.01 -0.10 -0.04 2.10 2.11 1pv3A17 ILE 1047 H 0.02 0.22 -0.52 -0.55 8.25 7.43 1pv3A17 ILE 1047 HA 0.01 0.03 0.64 -0.75 4.18 4.11 1pv3A17 ILE 1047 HB 0.01 0.15 0.29 -0.04 1.89 2.30 1pv3A17 ILE 1047 HG12 0.01 0.28 0.21 -0.04 1.49 1.95 1pv3A17 ILE 1047 HG13 0.01 -0.05 0.08 -0.04 1.21 1.20 1pv3A17 ILE 1047 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.80 1pv3A17 ILE 1047 HD13 0.01 -0.03 0.06 -0.04 0.88 0.88 1pv3A17 SER 1048 H 0.01 0.63 0.03 -0.55 8.46 8.58 1pv3A17 SER 1048 HA 0.01 0.25 0.96 -0.75 4.49 4.96 1pv3A17 SER 1048 HB2 0.01 0.01 -0.10 -0.04 3.95 3.83 1pv3A17 SER 1048 HB3 0.01 -0.03 0.15 -0.04 3.93 4.01 1pv3A17 GLN 1049 H 0.02 0.29 -0.22 -0.55 8.47 8.01 1pv3A17 GLN 1049 HA 0.00 0.17 0.64 -0.75 4.36 4.41 1pv3A17 GLN 1049 HB2 0.01 0.00 0.11 -0.04 2.15 2.23 1pv3A17 GLN 1049 HB3 0.02 -0.03 0.21 -0.04 2.02 2.18 1pv3A17 GLN 1049 HG2 -0.03 -0.01 0.02 -0.04 2.40 2.34 1pv3A17 GLN 1049 HG3 -0.02 -0.33 -0.08 -0.04 2.39 1.92 1pv3A17 GLN 1049 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.91 1pv3A17 GLN 1049 HE22 -0.01 0.03 0.05 -0.04 7.69 7.71 1pv3A17 SER 1050 H 0.03 0.34 0.11 -0.55 8.46 8.39 1pv3A17 SER 1050 HA 0.06 -0.09 0.28 -0.75 4.49 3.98 1pv3A17 SER 1050 HB2 0.03 -0.06 0.17 -0.04 3.95 4.04 1pv3A17 SER 1050 HB3 0.03 0.14 -0.02 -0.04 3.93 4.03 1pv3A17 ARG 1051 H -0.01 0.00 -0.82 -0.55 8.46 7.08 1pv3A17 ARG 1051 HA -0.00 0.20 0.61 -0.75 4.34 4.39 1pv3A17 ARG 1051 HB2 -0.01 0.17 0.02 -0.04 1.90 2.04 1pv3A17 ARG 1051 HB3 -0.03 -0.01 0.08 -0.04 1.80 1.79 1pv3A17 ARG 1051 HG2 -0.01 0.03 0.02 -0.04 1.67 1.68 1pv3A17 ARG 1051 HG3 -0.01 0.02 -0.00 -0.04 1.67 1.63 1pv3A17 ARG 1051 HD2 -0.03 -0.01 -0.18 -0.04 3.22 2.96 1pv3A17 ARG 1051 HD3 -0.01 -0.06 -0.13 -0.04 3.22 2.98 1pv3A17 PRO 1052 HA -0.08 0.18 0.30 -0.51 4.44 4.34 1pv3A17 PRO 1052 HB2 -0.35 0.02 0.09 -0.04 2.28 2.00 1pv3A17 PRO 1052 HB3 -0.12 0.08 0.08 -0.04 2.02 2.02 1pv3A17 PRO 1052 HG2 -0.16 0.05 0.00 -0.04 2.03 1.88 1pv3A17 PRO 1052 HG3 -0.09 0.10 0.03 -0.04 2.03 2.03 1pv3A17 PRO 1052 HD2 -0.13 0.05 -0.07 -0.04 3.68 3.49 1pv3A17 PRO 1052 HD3 -0.06 0.11 0.11 -0.04 3.65 3.78 1pv3A17 HIS 1053 H 0.01 0.29 -1.26 -0.55 8.41 6.91 1pv3A17 HIS 1053 HA 0.01 0.17 0.42 -0.75 4.63 4.48 1pv3A17 HIS 1053 HB2 0.02 -0.06 -0.20 -0.04 3.26 2.98 1pv3A17 HIS 1053 HB3 0.03 0.03 -0.02 -0.04 3.20 3.20 1pv3A17 HIS 1053 HD2 0.02 -0.05 -0.15 -0.04 6.97 6.73 1pv3A17 HIS 1053 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65