============================================================================= 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 -8.254 -4.816 -8.472 -99.200 -91.000 TYR 44 0.840 -1.132 18.577 2.454 -99.200 -91.000 HIS 74 0.900 4.464 -18.156 8.648 -99.200 -91.000 TYR 101 0.840 6.340 26.174 8.600 -99.200 -91.000 TYR 110 0.840 8.506 17.885 4.909 -99.200 -91.000 HIS 119 0.900 4.619 6.305 -8.549 -99.200 -91.000 HIS 146 0.900 5.121 -25.480 2.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pv3A19 GLY 908 HA3 0.00 0.02 0.18 -0.51 4.01 3.71 1pv3A19 GLY 908 HA2 0.01 -0.09 0.18 -0.51 4.01 3.59 1pv3A19 SER 909 H 0.01 0.12 0.09 -0.55 8.46 8.12 1pv3A19 SER 909 HA 0.00 0.22 0.65 -0.75 4.49 4.60 1pv3A19 SER 909 HB2 0.01 -0.02 0.18 -0.04 3.95 4.08 1pv3A19 SER 909 HB3 0.01 -0.00 0.03 -0.04 3.93 3.93 1pv3A19 PRO 910 HA 0.01 0.10 0.32 -0.51 4.44 4.36 1pv3A19 PRO 910 HB2 0.01 0.06 0.08 -0.04 2.28 2.38 1pv3A19 PRO 910 HB3 0.02 0.01 0.11 -0.04 2.02 2.11 1pv3A19 PRO 910 HG2 0.01 0.08 0.11 -0.04 2.03 2.19 1pv3A19 PRO 910 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 1pv3A19 PRO 910 HD2 0.01 0.08 0.17 -0.04 3.68 3.89 1pv3A19 PRO 910 HD3 0.01 0.11 0.26 -0.04 3.65 3.99 1pv3A19 GLY 911 H 0.01 0.12 -0.11 -0.55 8.43 7.90 1pv3A19 GLY 911 HA2 0.01 0.09 0.37 -0.51 4.01 3.97 1pv3A19 GLY 911 HA3 0.01 0.08 0.28 -0.51 4.01 3.87 1pv3A19 ILE 912 H 0.01 0.09 -0.56 -0.55 8.25 7.24 1pv3A19 ILE 912 HA 0.00 0.14 0.67 -0.75 4.18 4.24 1pv3A19 ILE 912 HB 0.00 0.33 0.05 -0.04 1.89 2.23 1pv3A19 ILE 912 HG12 0.01 0.00 -0.15 -0.04 1.49 1.30 1pv3A19 ILE 912 HG13 0.01 -0.19 -0.13 -0.04 1.21 0.86 1pv3A19 ILE 912 HG23 0.00 -0.02 0.07 -0.04 0.93 0.95 1pv3A19 ILE 912 HD13 0.00 0.02 0.02 -0.04 0.88 0.89 1pv3A19 SER 913 H 0.00 0.16 -0.48 -0.55 8.46 7.59 1pv3A19 SER 913 HA 0.00 0.06 0.54 -0.75 4.49 4.34 1pv3A19 SER 913 HB2 0.00 0.27 0.18 -0.04 3.95 4.36 1pv3A19 SER 913 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 1pv3A19 GLY 914 HA2 -0.00 0.08 0.22 -0.51 4.01 3.79 1pv3A19 GLY 914 H -0.00 0.31 -0.08 -0.55 8.43 8.11 1pv3A19 GLY 914 HA3 -0.01 0.05 0.35 -0.51 4.01 3.89 1pv3A19 GLY 915 H -0.01 0.16 0.01 -0.55 8.43 8.04 1pv3A19 GLY 915 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.77 1pv3A19 GLY 915 HA3 -0.01 0.24 0.51 -0.51 4.01 4.24 1pv3A19 GLY 916 H 0.00 0.54 0.04 -0.55 8.43 8.47 1pv3A19 GLY 916 HA2 0.00 0.10 0.36 -0.51 4.01 3.97 1pv3A19 GLY 916 HA3 0.00 -0.02 0.40 -0.51 4.01 3.88 1pv3A19 GLY 917 H 0.00 0.16 0.17 -0.55 8.43 8.21 1pv3A19 GLY 917 HA2 0.00 0.13 0.63 -0.51 4.01 4.26 1pv3A19 GLY 917 HA3 0.00 -0.00 0.38 -0.51 4.01 3.88 1pv3A19 GLY 918 H -0.00 0.33 -0.23 -0.55 8.43 7.98 1pv3A19 GLY 918 HA2 -0.01 0.02 0.48 -0.51 4.01 3.99 1pv3A19 GLY 918 HA3 -0.01 0.10 0.22 -0.51 4.01 3.82 1pv3A19 ILE 919 H -0.01 0.14 0.06 -0.55 8.25 7.89 1pv3A19 ILE 919 HA -0.01 0.05 0.44 -0.75 4.18 3.91 1pv3A19 ILE 919 HB -0.01 0.01 0.20 -0.04 1.89 2.05 1pv3A19 ILE 919 HG12 -0.01 -0.02 -0.24 -0.04 1.49 1.18 1pv3A19 ILE 919 HG13 -0.01 -0.02 0.03 -0.04 1.21 1.17 1pv3A19 ILE 919 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1pv3A19 ILE 919 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 1pv3A19 ARG 920 H -0.01 0.56 0.14 -0.55 8.46 8.60 1pv3A19 ARG 920 HA -0.02 0.04 0.39 -0.75 4.34 4.00 1pv3A19 ARG 920 HB2 -0.02 0.14 -0.11 -0.04 1.90 1.87 1pv3A19 ARG 920 HB3 -0.01 0.00 -0.03 -0.04 1.80 1.72 1pv3A19 ARG 920 HG2 -0.02 -0.04 -0.15 -0.04 1.67 1.42 1pv3A19 ARG 920 HG3 -0.03 0.01 -0.03 -0.04 1.67 1.58 1pv3A19 ARG 920 HD2 -0.02 0.06 -0.02 -0.04 3.22 3.20 1pv3A19 ARG 920 HD3 -0.01 -0.09 0.02 -0.04 3.22 3.09 1pv3A19 SER 921 H -0.02 0.21 -0.09 -0.55 8.46 8.01 1pv3A19 SER 921 HA -0.01 0.20 0.81 -0.75 4.49 4.73 1pv3A19 SER 921 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 1pv3A19 SER 921 HB3 0.01 -0.08 0.09 -0.04 3.93 3.90 1pv3A19 ASN 922 H -0.06 0.27 -0.12 -0.55 8.53 8.08 1pv3A19 ASN 922 HA -0.10 0.21 0.80 -0.75 4.76 4.92 1pv3A19 ASN 922 HB2 -0.18 0.01 0.02 -0.04 2.88 2.68 1pv3A19 ASN 922 HB3 -0.23 0.03 0.10 -0.04 2.79 2.66 1pv3A19 ASN 922 HD21 -0.23 0.02 0.05 -0.04 7.03 6.83 1pv3A19 ASN 922 HD22 -0.53 0.01 0.02 -0.04 7.74 7.20 1pv3A19 ASP 923 H 0.03 0.06 -0.40 -0.55 8.40 7.54 1pv3A19 ASP 923 HA 0.08 0.26 0.48 -0.75 4.63 4.70 1pv3A19 ASP 923 HB2 0.05 -0.05 0.06 -0.04 2.71 2.73 1pv3A19 ASP 923 HB3 0.05 -0.04 0.20 -0.04 2.70 2.86 1pv3A19 LYS 924 H 0.07 0.26 0.14 -0.55 8.42 8.33 1pv3A19 LYS 924 HA 0.06 0.11 0.29 -0.75 4.32 4.03 1pv3A19 LYS 924 HB2 0.03 0.07 0.15 -0.04 1.87 2.08 1pv3A19 LYS 924 HB3 0.03 0.03 0.07 -0.04 1.79 1.88 1pv3A19 LYS 924 HG2 0.01 0.08 0.00 -0.04 1.46 1.51 1pv3A19 LYS 924 HG3 -0.00 -0.03 -0.07 -0.04 1.46 1.32 1pv3A19 LYS 924 HD2 -0.02 0.05 -0.01 -0.04 1.69 1.67 1pv3A19 LYS 924 HD3 -0.01 -0.09 0.08 -0.04 1.68 1.62 1pv3A19 LYS 924 HE2 0.03 -0.03 0.03 -0.04 2.99 2.98 1pv3A19 LYS 924 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 1pv3A19 VAL 925 H 0.06 0.10 -0.43 -0.55 8.24 7.43 1pv3A19 VAL 925 HA 0.02 0.10 0.46 -0.75 4.13 3.96 1pv3A19 VAL 925 HB 0.03 0.05 0.06 -0.04 2.12 2.21 1pv3A19 VAL 925 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 1pv3A19 VAL 925 HG23 0.06 0.00 -0.11 -0.04 0.95 0.86 1pv3A19 TYR 926 H 0.20 0.55 -0.34 -0.55 8.29 8.14 1pv3A19 TYR 926 HA -0.01 0.07 0.55 -0.75 4.56 4.42 1pv3A19 TYR 926 HB2 -0.01 0.02 0.06 -0.04 3.06 3.09 1pv3A19 TYR 926 HB3 -0.00 -0.02 -0.06 -0.04 2.98 2.86 1pv3A19 TYR 926 HD2 -0.01 0.17 -0.16 -0.04 7.15 7.12 1pv3A19 TYR 926 HE2 -0.00 -0.02 -0.07 -0.04 6.85 6.72 1pv3A19 GLU 927 H -0.11 0.20 -0.34 -0.55 8.60 7.80 1pv3A19 GLU 927 HA -0.58 0.09 0.69 -0.75 4.29 3.74 1pv3A19 GLU 927 HB2 -0.16 -0.03 0.07 -0.04 2.09 1.93 1pv3A19 GLU 927 HB3 -0.12 0.07 0.03 -0.04 1.99 1.93 1pv3A19 GLU 927 HG2 -0.21 -0.03 0.11 -0.04 2.34 2.16 1pv3A19 GLU 927 HG3 -0.25 0.03 0.01 -0.04 2.34 2.08 1pv3A19 ASN 928 H -0.08 0.39 -0.25 -0.55 8.53 8.05 1pv3A19 ASN 928 HA -0.06 0.12 0.64 -0.75 4.76 4.71 1pv3A19 ASN 928 HB2 -0.02 0.08 0.08 -0.04 2.88 2.97 1pv3A19 ASN 928 HB3 -0.02 0.19 0.06 -0.04 2.79 2.98 1pv3A19 ASN 928 HD21 -0.04 -0.02 -0.20 -0.04 7.03 6.73 1pv3A19 ASN 928 HD22 -0.02 -0.02 -0.14 -0.04 7.74 7.53 1pv3A19 VAL 929 H -0.07 0.25 -0.37 -0.55 8.24 7.49 1pv3A19 VAL 929 HA -0.04 -0.06 0.58 -0.75 4.13 3.86 1pv3A19 VAL 929 HB 0.00 0.09 0.15 -0.04 2.12 2.32 1pv3A19 VAL 929 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.86 1pv3A19 VAL 929 HG23 0.00 0.11 -0.01 -0.04 0.95 1.01 1pv3A19 THR 930 H -0.20 0.43 -0.25 -0.55 8.28 7.71 1pv3A19 THR 930 HA -0.08 0.05 0.53 -0.75 4.39 4.13 1pv3A19 THR 930 HB -0.21 0.13 0.12 -0.04 4.32 4.32 1pv3A19 THR 930 HG23 -0.08 -0.01 -0.03 -0.04 1.22 1.06 1pv3A19 GLY 931 H -0.09 0.27 -0.52 -0.55 8.43 7.54 1pv3A19 GLY 931 HA2 -0.04 0.07 0.40 -0.51 4.01 3.93 1pv3A19 GLY 931 HA3 -0.05 0.08 0.28 -0.51 4.01 3.82 1pv3A19 LEU 932 H -0.04 0.74 0.07 -0.55 8.37 8.60 1pv3A19 LEU 932 HA -0.02 0.02 0.40 -0.75 4.35 4.01 1pv3A19 LEU 932 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.66 1pv3A19 LEU 932 HB3 -0.02 -0.03 0.11 -0.04 1.64 1.66 1pv3A19 LEU 932 HG -0.03 -0.06 0.20 -0.04 1.64 1.71 1pv3A19 LEU 932 HD13 -0.02 0.01 -0.27 -0.04 0.93 0.61 1pv3A19 LEU 932 HD23 -0.02 0.02 -0.17 -0.04 0.89 0.69 1pv3A19 VAL 933 H -0.03 0.50 -0.09 -0.55 8.24 8.06 1pv3A19 VAL 933 HA -0.03 0.00 0.40 -0.75 4.13 3.74 1pv3A19 VAL 933 HB -0.03 0.19 0.12 -0.04 2.12 2.36 1pv3A19 VAL 933 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 1pv3A19 VAL 933 HG23 -0.05 -0.03 0.10 -0.04 0.95 0.93 1pv3A19 LYS 934 H -0.03 0.35 -0.35 -0.55 8.42 7.84 1pv3A19 LYS 934 HA -0.01 -0.02 0.43 -0.75 4.32 3.97 1pv3A19 LYS 934 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.92 1pv3A19 LYS 934 HB3 -0.02 0.30 0.22 -0.04 1.79 2.24 1pv3A19 LYS 934 HG2 -0.01 -0.03 -0.39 -0.04 1.46 0.99 1pv3A19 LYS 934 HG3 -0.01 -0.06 0.00 -0.04 1.46 1.35 1pv3A19 LYS 934 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 1pv3A19 LYS 934 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1pv3A19 LYS 934 HE2 -0.02 0.16 0.13 -0.04 2.99 3.21 1pv3A19 LYS 934 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 1pv3A19 ALA 935 H -0.01 0.51 -0.26 -0.55 8.40 8.09 1pv3A19 ALA 935 HA 0.00 -0.02 0.44 -0.75 4.34 4.01 1pv3A19 ALA 935 HB3 0.00 0.04 0.08 -0.04 1.41 1.48 1pv3A19 VAL 936 H -0.00 0.46 -0.21 -0.55 8.24 7.94 1pv3A19 VAL 936 HA 0.00 -0.04 0.27 -0.75 4.13 3.60 1pv3A19 VAL 936 HB 0.00 0.13 0.26 -0.04 2.12 2.47 1pv3A19 VAL 936 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.79 1pv3A19 VAL 936 HG23 -0.01 0.11 0.08 -0.04 0.95 1.09 1pv3A19 ILE 937 H 0.01 0.36 0.06 -0.55 8.25 8.13 1pv3A19 ILE 937 HA 0.02 0.03 0.33 -0.75 4.18 3.80 1pv3A19 ILE 937 HB 0.02 0.01 0.04 -0.04 1.89 1.92 1pv3A19 ILE 937 HG12 0.01 0.15 0.14 -0.04 1.49 1.75 1pv3A19 ILE 937 HG13 0.01 0.03 0.08 -0.04 1.21 1.30 1pv3A19 ILE 937 HG23 0.05 -0.00 0.06 -0.04 0.93 1.00 1pv3A19 ILE 937 HD13 0.02 -0.01 0.00 -0.04 0.88 0.85 1pv3A19 GLU 938 H 0.01 0.33 -0.23 -0.55 8.60 8.17 1pv3A19 GLU 938 HA 0.01 0.02 0.18 -0.75 4.29 3.75 1pv3A19 GLU 938 HB2 0.01 0.62 0.25 -0.04 2.09 2.93 1pv3A19 GLU 938 HB3 0.01 -0.05 -0.02 -0.04 1.99 1.88 1pv3A19 GLU 938 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 1pv3A19 GLU 938 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 1pv3A19 MET 939 H 0.01 0.54 0.00 -0.55 8.47 8.48 1pv3A19 MET 939 HA 0.03 -0.06 0.41 -0.75 4.52 4.14 1pv3A19 MET 939 HB2 0.02 -0.03 0.19 -0.04 2.15 2.28 1pv3A19 MET 939 HB3 0.03 0.17 0.15 -0.04 2.03 2.33 1pv3A19 MET 939 HG2 0.06 -0.02 -0.01 -0.04 2.63 2.62 1pv3A19 MET 939 HG3 0.04 -0.02 0.10 -0.04 2.56 2.63 1pv3A19 MET 939 HE3 0.01 0.01 0.02 -0.04 2.10 2.11 1pv3A19 SER 940 H 0.01 0.34 -0.42 -0.55 8.46 7.85 1pv3A19 SER 940 HA -0.01 -0.08 0.21 -0.75 4.49 3.85 1pv3A19 SER 940 HB2 0.00 0.23 0.22 -0.04 3.95 4.36 1pv3A19 SER 940 HB3 -0.01 -0.06 -0.04 -0.04 3.93 3.77 1pv3A19 SER 941 H 0.02 0.32 -0.07 -0.55 8.46 8.19 1pv3A19 SER 941 HA 0.03 0.16 0.74 -0.75 4.49 4.67 1pv3A19 SER 941 HB2 0.01 -0.07 0.03 -0.04 3.95 3.89 1pv3A19 SER 941 HB3 0.02 0.03 0.06 -0.04 3.93 3.99 1pv3A19 LYS 942 H 0.03 0.20 -0.17 -0.55 8.42 7.92 1pv3A19 LYS 942 HA 0.02 0.13 0.24 -0.75 4.32 3.96 1pv3A19 LYS 942 HB2 0.02 -0.07 0.08 -0.04 1.87 1.85 1pv3A19 LYS 942 HB3 0.02 0.43 0.26 -0.04 1.79 2.46 1pv3A19 LYS 942 HG2 0.01 0.01 -0.22 -0.04 1.46 1.23 1pv3A19 LYS 942 HG3 0.01 -0.05 -0.04 -0.04 1.46 1.34 1pv3A19 LYS 942 HD2 0.01 0.02 -0.11 -0.04 1.69 1.57 1pv3A19 LYS 942 HD3 0.02 -0.01 -0.18 -0.04 1.68 1.47 1pv3A19 LYS 942 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 1pv3A19 LYS 942 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.88 1pv3A19 ILE 943 H 0.03 0.19 0.12 -0.55 8.25 8.04 1pv3A19 ILE 943 HA 0.02 0.02 0.32 -0.75 4.18 3.79 1pv3A19 ILE 943 HB 0.03 -0.07 0.15 -0.04 1.89 1.96 1pv3A19 ILE 943 HG12 0.02 0.04 0.12 -0.04 1.49 1.63 1pv3A19 ILE 943 HG13 0.01 -0.01 0.10 -0.04 1.21 1.27 1pv3A19 ILE 943 HG23 0.06 0.11 -0.07 -0.04 0.93 0.98 1pv3A19 ILE 943 HD13 0.02 -0.03 0.02 -0.04 0.88 0.85 1pv3A19 GLN 944 H 0.04 0.11 -1.14 -0.55 8.47 6.93 1pv3A19 GLN 944 HA 0.03 0.17 0.79 -0.75 4.36 4.60 1pv3A19 GLN 944 HB2 0.08 0.10 0.03 -0.04 2.15 2.31 1pv3A19 GLN 944 HB3 0.07 0.06 -0.10 -0.04 2.02 2.02 1pv3A19 GLN 944 HG2 0.10 -0.13 -0.10 -0.04 2.40 2.23 1pv3A19 GLN 944 HG3 0.10 -0.12 -0.35 -0.04 2.39 1.98 1pv3A19 GLN 944 HE21 0.20 -0.09 -0.06 -0.04 6.97 6.99 1pv3A19 GLN 944 HE22 0.18 -0.06 0.02 -0.04 7.69 7.80 1pv3A19 PRO 945 HA 0.02 0.14 0.61 -0.51 4.44 4.69 1pv3A19 PRO 945 HB2 0.01 -0.02 0.01 -0.04 2.28 2.23 1pv3A19 PRO 945 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1pv3A19 PRO 945 HG2 0.00 -0.05 0.14 -0.04 2.03 2.09 1pv3A19 PRO 945 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 1pv3A19 PRO 945 HD2 0.01 0.12 0.27 -0.04 3.68 4.04 1pv3A19 PRO 945 HD3 0.01 0.27 -0.05 -0.04 3.65 3.84 1pv3A19 ALA 946 H 0.01 0.16 -0.03 -0.55 8.40 7.99 1pv3A19 ALA 946 HA 0.02 0.12 0.54 -0.75 4.34 4.26 1pv3A19 ALA 946 HB3 0.01 0.00 -0.06 -0.04 1.41 1.32 1pv3A19 PRO 947 HA -0.02 0.09 0.47 -0.51 4.44 4.47 1pv3A19 PRO 947 HB2 -0.03 0.11 -0.01 -0.04 2.28 2.31 1pv3A19 PRO 947 HB3 -0.03 0.00 0.12 -0.04 2.02 2.07 1pv3A19 PRO 947 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 1pv3A19 PRO 947 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 1pv3A19 PRO 947 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 1pv3A19 PRO 947 HD3 -0.00 0.13 0.18 -0.04 3.65 3.91 1pv3A19 PRO 948 HA -0.18 0.05 0.44 -0.51 4.44 4.24 1pv3A19 PRO 948 HB2 -0.24 -0.12 -0.02 -0.04 2.28 1.85 1pv3A19 PRO 948 HB3 -0.22 0.05 0.16 -0.04 2.02 1.97 1pv3A19 PRO 948 HG2 -0.10 0.03 0.09 -0.04 2.03 2.00 1pv3A19 PRO 948 HG3 -0.10 0.07 0.09 -0.04 2.03 2.04 1pv3A19 PRO 948 HD2 -0.05 0.07 0.24 -0.04 3.68 3.90 1pv3A19 PRO 948 HD3 -0.05 0.19 0.15 -0.04 3.65 3.90 1pv3A19 GLU 949 H -0.43 0.18 0.18 -0.55 8.60 7.98 1pv3A19 GLU 949 HA -0.07 0.28 0.59 -0.75 4.29 4.33 1pv3A19 GLU 949 HB2 0.16 0.21 0.07 -0.04 2.09 2.49 1pv3A19 GLU 949 HB3 0.02 -0.22 0.09 -0.04 1.99 1.84 1pv3A19 GLU 949 HG2 0.02 -0.03 0.12 -0.04 2.34 2.41 1pv3A19 GLU 949 HG3 0.07 0.15 0.00 -0.04 2.34 2.52 1pv3A19 GLU 950 H -0.50 0.06 -0.34 -0.55 8.60 7.28 1pv3A19 GLU 950 HA -0.23 0.06 0.30 -0.75 4.29 3.67 1pv3A19 GLU 950 HB2 -0.07 0.26 0.50 -0.04 2.09 2.74 1pv3A19 GLU 950 HB3 -0.07 -0.06 0.18 -0.04 1.99 1.99 1pv3A19 GLU 950 HG2 -0.10 0.12 -0.45 -0.04 2.34 1.87 1pv3A19 GLU 950 HG3 -0.06 -0.00 -0.01 -0.04 2.34 2.22 1pv3A19 TYR 951 H -0.23 0.02 -0.68 -0.55 8.29 6.85 1pv3A19 TYR 951 HA 0.01 0.02 0.28 -0.75 4.56 4.12 1pv3A19 TYR 951 HB2 -0.00 0.17 -0.08 -0.04 3.06 3.10 1pv3A19 TYR 951 HB3 0.01 -0.01 0.03 -0.04 2.98 2.97 1pv3A19 TYR 951 HD2 0.01 -0.12 0.00 -0.04 7.15 7.00 1pv3A19 TYR 951 HE2 0.02 0.18 -0.36 -0.04 6.85 6.65 1pv3A19 VAL 952 H 0.06 1.07 0.15 -0.55 8.24 8.97 1pv3A19 VAL 952 HA 0.05 0.02 0.55 -0.75 4.13 3.99 1pv3A19 VAL 952 HB 0.01 0.06 -0.01 -0.04 2.12 2.14 1pv3A19 VAL 952 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1pv3A19 VAL 952 HG23 0.02 0.07 0.10 -0.04 0.95 1.10 1pv3A19 PRO 953 HA 0.01 0.09 0.40 -0.51 4.44 4.44 1pv3A19 PRO 953 HB2 0.03 -0.07 -0.02 -0.04 2.28 2.18 1pv3A19 PRO 953 HB3 0.01 0.07 0.03 -0.04 2.02 2.09 1pv3A19 PRO 953 HG2 -0.03 0.53 0.17 -0.04 2.03 2.66 1pv3A19 PRO 953 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 1pv3A19 PRO 953 HD2 0.00 -0.14 -0.66 -0.04 3.68 2.84 1pv3A19 PRO 953 HD3 -0.01 0.15 -0.08 -0.04 3.65 3.67 1pv3A19 MET 954 H 0.07 0.15 -0.34 -0.55 8.47 7.81 1pv3A19 MET 954 HA 0.03 0.05 0.53 -0.75 4.52 4.38 1pv3A19 MET 954 HB2 0.06 0.05 0.05 -0.04 2.15 2.27 1pv3A19 MET 954 HB3 0.10 0.13 0.12 -0.04 2.03 2.34 1pv3A19 MET 954 HG2 0.03 0.04 -0.12 -0.04 2.63 2.54 1pv3A19 MET 954 HG3 0.03 -0.10 -0.61 -0.04 2.56 1.84 1pv3A19 MET 954 HE3 0.01 0.07 -0.04 -0.04 2.10 2.11 1pv3A19 VAL 955 H 0.06 0.56 -0.14 -0.55 8.24 8.17 1pv3A19 VAL 955 HA 0.03 -0.04 0.41 -0.75 4.13 3.77 1pv3A19 VAL 955 HB 0.03 0.17 0.27 -0.04 2.12 2.55 1pv3A19 VAL 955 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1pv3A19 VAL 955 HG23 0.05 0.07 -0.01 -0.04 0.95 1.02 1pv3A19 LYS 956 H 0.02 0.65 -0.30 -0.55 8.42 8.24 1pv3A19 LYS 956 HA 0.01 0.02 0.54 -0.75 4.32 4.14 1pv3A19 LYS 956 HB2 0.01 0.26 0.16 -0.04 1.87 2.25 1pv3A19 LYS 956 HB3 0.01 -0.06 0.05 -0.04 1.79 1.74 1pv3A19 LYS 956 HG2 0.01 -0.05 -0.00 -0.04 1.46 1.37 1pv3A19 LYS 956 HG3 0.01 0.18 0.02 -0.04 1.46 1.64 1pv3A19 LYS 956 HD2 0.01 0.00 0.13 -0.04 1.69 1.79 1pv3A19 LYS 956 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1pv3A19 LYS 956 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.86 1pv3A19 LYS 956 HE3 0.01 -0.05 -0.36 -0.04 2.99 2.55 1pv3A19 GLU 957 H 0.01 0.35 -0.20 -0.55 8.60 8.22 1pv3A19 GLU 957 HA 0.00 0.06 0.32 -0.75 4.29 3.92 1pv3A19 GLU 957 HB2 0.01 0.03 0.23 -0.04 2.09 2.32 1pv3A19 GLU 957 HB3 0.00 -0.02 0.03 -0.04 1.99 1.97 1pv3A19 GLU 957 HG2 0.01 0.15 0.06 -0.04 2.34 2.52 1pv3A19 GLU 957 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1pv3A19 VAL 958 H 0.01 0.83 0.12 -0.55 8.24 8.65 1pv3A19 VAL 958 HA -0.00 0.04 0.63 -0.75 4.13 4.04 1pv3A19 VAL 958 HB 0.00 0.02 0.08 -0.04 2.12 2.19 1pv3A19 VAL 958 HG13 0.01 0.09 -0.08 -0.04 0.97 0.96 1pv3A19 VAL 958 HG23 -0.00 -0.02 0.05 -0.04 0.95 0.94 1pv3A19 GLY 959 H 0.01 0.37 -0.32 -0.55 8.43 7.94 1pv3A19 GLY 959 HA2 0.00 -0.03 0.41 -0.51 4.01 3.88 1pv3A19 GLY 959 HA3 0.01 0.25 0.34 -0.51 4.01 4.11 1pv3A19 LEU 960 H 0.00 0.63 -0.22 -0.55 8.37 8.23 1pv3A19 LEU 960 HA -0.00 0.01 0.50 -0.75 4.35 4.10 1pv3A19 LEU 960 HB2 -0.00 0.14 0.18 -0.04 1.64 1.91 1pv3A19 LEU 960 HB3 -0.00 0.09 0.14 -0.04 1.64 1.83 1pv3A19 LEU 960 HG -0.01 -0.07 -0.05 -0.04 1.64 1.47 1pv3A19 LEU 960 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.91 1pv3A19 LEU 960 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 1pv3A19 ALA 961 H -0.01 0.36 -0.41 -0.55 8.40 7.79 1pv3A19 ALA 961 HA -0.02 0.04 0.43 -0.75 4.34 4.04 1pv3A19 ALA 961 HB3 -0.02 0.05 0.14 -0.04 1.41 1.55 1pv3A19 LEU 962 H -0.01 0.61 0.15 -0.55 8.37 8.58 1pv3A19 LEU 962 HA -0.01 -0.04 0.53 -0.75 4.35 4.08 1pv3A19 LEU 962 HB2 -0.00 -0.06 0.09 -0.04 1.64 1.63 1pv3A19 LEU 962 HB3 -0.01 -0.02 0.15 -0.04 1.64 1.72 1pv3A19 LEU 962 HG -0.00 0.24 0.25 -0.04 1.64 2.09 1pv3A19 LEU 962 HD13 0.00 0.00 -0.22 -0.04 0.93 0.67 1pv3A19 LEU 962 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.76 1pv3A19 ARG 963 H -0.00 0.65 -0.33 -0.55 8.46 8.23 1pv3A19 ARG 963 HA 0.00 0.03 0.76 -0.75 4.34 4.38 1pv3A19 ARG 963 HB2 0.00 -0.08 0.07 -0.04 1.90 1.85 1pv3A19 ARG 963 HB3 0.00 0.14 0.13 -0.04 1.80 2.02 1pv3A19 ARG 963 HG2 -0.00 0.12 0.29 -0.04 1.67 2.03 1pv3A19 ARG 963 HG3 -0.00 -0.04 -0.20 -0.04 1.67 1.39 1pv3A19 ARG 963 HD2 0.00 -0.03 0.02 -0.04 3.22 3.18 1pv3A19 ARG 963 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.09 1pv3A19 THR 964 H -0.01 0.62 -0.10 -0.55 8.28 8.25 1pv3A19 THR 964 HA -0.00 0.01 0.56 -0.75 4.39 4.20 1pv3A19 THR 964 HB -0.02 0.11 0.23 -0.04 4.32 4.61 1pv3A19 THR 964 HG23 -0.01 -0.04 0.00 -0.04 1.22 1.14 1pv3A19 LEU 965 H -0.01 0.60 -0.21 -0.55 8.37 8.21 1pv3A19 LEU 965 HA -0.00 -0.03 0.49 -0.75 4.35 4.05 1pv3A19 LEU 965 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 1pv3A19 LEU 965 HB3 -0.00 0.27 0.27 -0.04 1.64 2.13 1pv3A19 LEU 965 HG 0.00 -0.03 -0.29 -0.04 1.64 1.28 1pv3A19 LEU 965 HD13 0.01 -0.01 0.08 -0.04 0.93 0.97 1pv3A19 LEU 965 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 1pv3A19 LEU 966 H 0.00 0.68 -0.07 -0.55 8.37 8.43 1pv3A19 LEU 966 HA 0.01 -0.03 0.36 -0.75 4.35 3.94 1pv3A19 LEU 966 HB2 0.00 0.07 0.21 -0.04 1.64 1.88 1pv3A19 LEU 966 HB3 0.00 0.16 0.26 -0.04 1.64 2.03 1pv3A19 LEU 966 HG 0.01 -0.09 0.07 -0.04 1.64 1.58 1pv3A19 LEU 966 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1pv3A19 LEU 966 HD23 0.01 0.00 -0.17 -0.04 0.89 0.69 1pv3A19 ALA 967 H 0.00 0.66 -0.36 -0.55 8.40 8.16 1pv3A19 ALA 967 HA 0.01 0.01 0.46 -0.75 4.34 4.06 1pv3A19 ALA 967 HB3 0.00 0.03 0.11 -0.04 1.41 1.52 1pv3A19 THR 968 H 0.01 0.59 -0.18 -0.55 8.28 8.14 1pv3A19 THR 968 HA 0.01 0.07 0.56 -0.75 4.39 4.28 1pv3A19 THR 968 HB 0.01 0.02 0.07 -0.04 4.32 4.38 1pv3A19 THR 968 HG23 0.02 -0.07 -0.06 -0.04 1.22 1.07 1pv3A19 VAL 969 H 0.01 0.74 -0.03 -0.55 8.24 8.41 1pv3A19 VAL 969 HA 0.02 0.02 0.56 -0.75 4.13 3.98 1pv3A19 VAL 969 HB 0.01 0.13 0.11 -0.04 2.12 2.33 1pv3A19 VAL 969 HG13 0.01 -0.03 -0.00 -0.04 0.97 0.91 1pv3A19 VAL 969 HG23 0.01 0.07 -0.01 -0.04 0.95 0.98 1pv3A19 ASP 970 H 0.01 0.49 -0.24 -0.55 8.40 8.12 1pv3A19 ASP 970 HA 0.02 0.00 0.40 -0.75 4.63 4.29 1pv3A19 ASP 970 HB2 0.01 0.08 0.12 -0.04 2.71 2.88 1pv3A19 ASP 970 HB3 0.01 0.06 0.19 -0.04 2.70 2.92 1pv3A19 GLU 971 H 0.01 0.50 -0.23 -0.55 8.60 8.33 1pv3A19 GLU 971 HA 0.01 0.03 0.37 -0.75 4.29 3.95 1pv3A19 GLU 971 HB2 0.01 0.09 0.19 -0.04 2.09 2.34 1pv3A19 GLU 971 HB3 0.01 0.04 0.21 -0.04 1.99 2.21 1pv3A19 GLU 971 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 1pv3A19 GLU 971 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.22 1pv3A19 SER 972 H 0.02 0.20 -0.70 -0.55 8.46 7.44 1pv3A19 SER 972 HA 0.02 0.00 0.55 -0.75 4.49 4.31 1pv3A19 SER 972 HB2 0.02 0.13 0.20 -0.04 3.95 4.26 1pv3A19 SER 972 HB3 0.02 -0.07 0.11 -0.04 3.93 3.95 1pv3A19 LEU 973 H 0.02 0.44 -0.45 -0.55 8.37 7.84 1pv3A19 LEU 973 HA 0.04 -0.00 0.52 -0.75 4.35 4.15 1pv3A19 LEU 973 HB2 0.05 -0.09 0.10 -0.04 1.64 1.66 1pv3A19 LEU 973 HB3 0.03 0.33 0.19 -0.04 1.64 2.15 1pv3A19 LEU 973 HG 0.02 0.05 -0.29 -0.04 1.64 1.39 1pv3A19 LEU 973 HD13 0.07 -0.04 -0.01 -0.04 0.93 0.91 1pv3A19 LEU 973 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.88 1pv3A19 PRO 974 HA 0.01 0.03 0.47 -0.51 4.44 4.44 1pv3A19 PRO 974 HB2 0.01 0.07 -0.03 -0.04 2.28 2.29 1pv3A19 PRO 974 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 1pv3A19 PRO 974 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 1pv3A19 PRO 974 HG3 0.01 -0.03 0.03 -0.04 2.03 2.00 1pv3A19 PRO 974 HD2 0.01 0.17 0.01 -0.04 3.68 3.83 1pv3A19 PRO 974 HD3 0.02 0.19 0.20 -0.04 3.65 4.02 1pv3A19 VAL 975 H 0.02 0.16 -0.65 -0.55 8.24 7.21 1pv3A19 VAL 975 HA 0.01 0.03 0.61 -0.75 4.13 4.02 1pv3A19 VAL 975 HB 0.02 0.10 0.21 -0.04 2.12 2.41 1pv3A19 VAL 975 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.82 1pv3A19 VAL 975 HG23 0.01 0.10 0.00 -0.04 0.95 1.03 1pv3A19 LEU 976 H 0.02 0.43 -0.15 -0.55 8.37 8.12 1pv3A19 LEU 976 HA 0.02 0.23 0.77 -0.75 4.35 4.61 1pv3A19 LEU 976 HB2 0.02 0.03 -0.08 -0.04 1.64 1.57 1pv3A19 LEU 976 HB3 0.02 -0.04 0.23 -0.04 1.64 1.81 1pv3A19 LEU 976 HG 0.03 -0.16 -0.02 -0.04 1.64 1.45 1pv3A19 LEU 976 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 1pv3A19 LEU 976 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1pv3A19 PRO 977 HA 0.03 0.12 0.38 -0.51 4.44 4.46 1pv3A19 PRO 977 HB2 -0.00 -0.05 0.22 -0.04 2.28 2.40 1pv3A19 PRO 977 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 1pv3A19 PRO 977 HG2 0.00 -0.00 0.04 -0.04 2.03 2.03 1pv3A19 PRO 977 HG3 0.01 0.10 0.01 -0.04 2.03 2.11 1pv3A19 PRO 977 HD2 0.01 0.04 0.01 -0.04 3.68 3.70 1pv3A19 PRO 977 HD3 0.01 0.35 -0.34 -0.04 3.65 3.64 1pv3A19 ALA 978 H 0.06 0.53 -0.61 -0.55 8.40 7.84 1pv3A19 ALA 978 HA 0.06 0.15 0.54 -0.75 4.34 4.34 1pv3A19 ALA 978 HB3 0.12 0.03 0.07 -0.04 1.41 1.59 1pv3A19 SER 979 H 0.07 0.46 -0.60 -0.55 8.46 7.84 1pv3A19 SER 979 HA 0.18 0.00 0.31 -0.75 4.49 4.23 1pv3A19 SER 979 HB2 0.46 0.29 0.05 -0.04 3.95 4.72 1pv3A19 SER 979 HB3 0.29 -0.05 0.22 -0.04 3.93 4.35 1pv3A19 THR 980 H 0.13 0.17 -0.42 -0.55 8.28 7.61 1pv3A19 THR 980 HA 0.05 0.16 0.47 -0.75 4.39 4.32 1pv3A19 THR 980 HB 0.05 0.12 -0.01 -0.04 4.32 4.43 1pv3A19 THR 980 HG23 0.05 0.01 -0.09 -0.04 1.22 1.15 1pv3A19 HIS 981 H 0.33 0.06 -0.66 -0.55 8.41 7.59 1pv3A19 HIS 981 HA 0.01 0.08 0.32 -0.75 4.63 4.29 1pv3A19 HIS 981 HB2 0.01 0.04 0.01 -0.04 3.26 3.28 1pv3A19 HIS 981 HB3 0.02 0.06 0.06 -0.04 3.20 3.29 1pv3A19 HIS 981 HD2 0.01 0.02 -0.06 -0.04 6.97 6.90 1pv3A19 HIS 981 HE1 0.03 0.06 0.05 -0.04 7.75 7.85 1pv3A19 ARG 982 H -0.68 0.26 -0.18 -0.55 8.46 7.30 1pv3A19 ARG 982 HA -0.24 0.03 0.33 -0.75 4.34 3.71 1pv3A19 ARG 982 HB2 -0.15 0.03 0.05 -0.04 1.90 1.78 1pv3A19 ARG 982 HB3 -0.40 0.02 0.09 -0.04 1.80 1.47 1pv3A19 ARG 982 HG2 -0.12 0.05 0.04 -0.04 1.67 1.60 1pv3A19 ARG 982 HG3 -0.15 -0.02 0.01 -0.04 1.67 1.46 1pv3A19 ARG 982 HD2 -0.04 0.05 -0.05 -0.04 3.22 3.14 1pv3A19 ARG 982 HD3 -0.07 -0.00 -0.35 -0.04 3.22 2.76 1pv3A19 GLU 983 H -0.05 0.47 -0.52 -0.55 8.60 7.95 1pv3A19 GLU 983 HA -0.03 0.12 0.82 -0.75 4.29 4.44 1pv3A19 GLU 983 HB2 -0.01 0.17 0.20 -0.04 2.09 2.42 1pv3A19 GLU 983 HB3 -0.01 -0.03 -0.08 -0.04 1.99 1.83 1pv3A19 GLU 983 HG2 -0.02 0.00 0.10 -0.04 2.34 2.39 1pv3A19 GLU 983 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 1pv3A19 ILE 984 H 0.01 0.43 0.11 -0.55 8.25 8.25 1pv3A19 ILE 984 HA 0.01 -0.02 0.47 -0.75 4.18 3.89 1pv3A19 ILE 984 HB 0.04 0.06 0.16 -0.04 1.89 2.11 1pv3A19 ILE 984 HG12 0.03 0.23 -0.01 -0.04 1.49 1.70 1pv3A19 ILE 984 HG13 0.02 -0.10 0.03 -0.04 1.21 1.11 1pv3A19 ILE 984 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.74 1pv3A19 ILE 984 HD13 0.03 -0.04 -0.08 -0.04 0.88 0.75 1pv3A19 GLU 985 H -0.02 0.82 -0.15 -0.55 8.60 8.71 1pv3A19 GLU 985 HA 0.01 0.02 0.28 -0.75 4.29 3.84 1pv3A19 GLU 985 HB2 -0.07 0.06 0.04 -0.04 2.09 2.08 1pv3A19 GLU 985 HB3 -0.03 0.00 -0.07 -0.04 1.99 1.85 1pv3A19 GLU 985 HG2 -0.01 0.13 -0.38 -0.04 2.34 2.04 1pv3A19 GLU 985 HG3 -0.07 -0.04 -0.18 -0.04 2.34 2.01 1pv3A19 MET 986 H -0.03 0.30 -0.43 -0.55 8.47 7.77 1pv3A19 MET 986 HA -0.01 0.07 0.41 -0.75 4.52 4.23 1pv3A19 MET 986 HB2 -0.02 0.13 0.23 -0.04 2.15 2.45 1pv3A19 MET 986 HB3 -0.01 -0.06 0.05 -0.04 2.03 1.97 1pv3A19 MET 986 HG2 -0.04 0.27 0.17 -0.04 2.63 2.99 1pv3A19 MET 986 HG3 -0.03 -0.03 0.08 -0.04 2.56 2.54 1pv3A19 MET 986 HE3 -0.03 -0.00 0.00 -0.04 2.10 2.03 1pv3A19 ALA 987 H -0.01 0.67 -0.06 -0.55 8.40 8.46 1pv3A19 ALA 987 HA -0.00 -0.00 0.40 -0.75 4.34 3.98 1pv3A19 ALA 987 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 1pv3A19 GLN 988 H 0.00 0.76 0.01 -0.55 8.47 8.70 1pv3A19 GLN 988 HA 0.01 -0.02 0.43 -0.75 4.36 4.02 1pv3A19 GLN 988 HB2 0.01 0.09 0.07 -0.04 2.15 2.27 1pv3A19 GLN 988 HB3 0.01 -0.05 0.03 -0.04 2.02 1.97 1pv3A19 GLN 988 HG2 0.01 0.24 0.15 -0.04 2.40 2.76 1pv3A19 GLN 988 HG3 0.02 -0.05 -0.06 -0.04 2.39 2.26 1pv3A19 GLN 988 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 1pv3A19 GLN 988 HE22 0.01 0.50 0.15 -0.04 7.69 8.31 1pv3A19 LYS 989 H 0.00 0.36 -0.46 -0.55 8.42 7.76 1pv3A19 LYS 989 HA 0.00 0.01 0.42 -0.75 4.32 4.01 1pv3A19 LYS 989 HB2 0.00 -0.06 0.08 -0.04 1.87 1.85 1pv3A19 LYS 989 HB3 -0.00 0.35 0.20 -0.04 1.79 2.31 1pv3A19 LYS 989 HG2 -0.00 0.19 -0.02 -0.04 1.46 1.59 1pv3A19 LYS 989 HG3 0.00 -0.11 -0.25 -0.04 1.46 1.06 1pv3A19 LYS 989 HD2 -0.01 0.05 0.02 -0.04 1.69 1.71 1pv3A19 LYS 989 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 1pv3A19 LYS 989 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1pv3A19 LYS 989 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1pv3A19 LEU 990 H 0.00 0.67 -0.03 -0.55 8.37 8.46 1pv3A19 LEU 990 HA 0.00 0.02 0.46 -0.75 4.35 4.07 1pv3A19 LEU 990 HB2 -0.00 0.07 0.14 -0.04 1.64 1.80 1pv3A19 LEU 990 HB3 0.00 0.10 0.27 -0.04 1.64 1.97 1pv3A19 LEU 990 HG 0.00 -0.03 -0.33 -0.04 1.64 1.24 1pv3A19 LEU 990 HD13 0.00 -0.01 0.02 -0.04 0.93 0.91 1pv3A19 LEU 990 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 1pv3A19 LEU 991 H 0.00 0.57 -0.03 -0.55 8.37 8.37 1pv3A19 LEU 991 HA 0.00 -0.01 0.39 -0.75 4.35 3.98 1pv3A19 LEU 991 HB2 0.00 -0.06 0.07 -0.04 1.64 1.61 1pv3A19 LEU 991 HB3 0.00 0.00 0.07 -0.04 1.64 1.67 1pv3A19 LEU 991 HG 0.00 0.20 0.11 -0.04 1.64 1.91 1pv3A19 LEU 991 HD13 0.00 -0.02 -0.19 -0.04 0.93 0.69 1pv3A19 LEU 991 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1pv3A19 ASN 992 H 0.00 0.25 -0.62 -0.55 8.53 7.61 1pv3A19 ASN 992 HA 0.01 -0.01 0.28 -0.75 4.76 4.28 1pv3A19 ASN 992 HB2 0.01 0.54 0.34 -0.04 2.88 3.73 1pv3A19 ASN 992 HB3 0.01 0.25 0.30 -0.04 2.79 3.30 1pv3A19 ASN 992 HD21 0.01 0.06 -0.01 -0.04 7.03 7.04 1pv3A19 ASN 992 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 1pv3A19 SER 993 H 0.01 0.60 0.02 -0.55 8.46 8.54 1pv3A19 SER 993 HA 0.01 0.08 0.61 -0.75 4.49 4.43 1pv3A19 SER 993 HB2 0.01 0.08 0.10 -0.04 3.95 4.10 1pv3A19 SER 993 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 1pv3A19 ASP 994 H 0.01 0.42 -0.18 -0.55 8.40 8.10 1pv3A19 ASP 994 HA 0.01 0.09 0.63 -0.75 4.63 4.60 1pv3A19 ASP 994 HB2 0.01 0.13 0.14 -0.04 2.71 2.94 1pv3A19 ASP 994 HB3 0.01 0.01 -0.03 -0.04 2.70 2.65 1pv3A19 LEU 995 H 0.01 0.79 0.00 -0.55 8.37 8.63 1pv3A19 LEU 995 HA 0.01 -0.03 0.64 -0.75 4.35 4.22 1pv3A19 LEU 995 HB2 0.01 -0.08 0.09 -0.04 1.64 1.61 1pv3A19 LEU 995 HB3 0.01 0.12 0.14 -0.04 1.64 1.86 1pv3A19 LEU 995 HG 0.01 0.25 -0.03 -0.04 1.64 1.83 1pv3A19 LEU 995 HD13 0.01 -0.04 -0.15 -0.04 0.93 0.71 1pv3A19 LEU 995 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1pv3A19 ALA 996 H 0.01 0.25 -0.50 -0.55 8.40 7.62 1pv3A19 ALA 996 HA 0.02 0.07 0.72 -0.75 4.34 4.39 1pv3A19 ALA 996 HB3 0.01 0.04 0.14 -0.04 1.41 1.57 1pv3A19 GLU 997 H 0.01 0.27 -0.33 -0.55 8.60 8.01 1pv3A19 GLU 997 HA 0.02 0.05 0.58 -0.75 4.29 4.18 1pv3A19 GLU 997 HB2 0.01 0.07 0.19 -0.04 2.09 2.32 1pv3A19 GLU 997 HB3 0.01 0.16 0.26 -0.04 1.99 2.38 1pv3A19 GLU 997 HG2 0.01 -0.01 0.04 -0.04 2.34 2.33 1pv3A19 GLU 997 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.21 1pv3A19 LEU 998 H 0.02 0.66 -0.03 -0.55 8.37 8.47 1pv3A19 LEU 998 HA 0.02 0.04 0.34 -0.75 4.35 4.00 1pv3A19 LEU 998 HB2 0.01 -0.02 -0.07 -0.04 1.64 1.52 1pv3A19 LEU 998 HB3 0.01 0.06 0.21 -0.04 1.64 1.89 1pv3A19 LEU 998 HG 0.02 -0.00 -0.64 -0.04 1.64 0.97 1pv3A19 LEU 998 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1pv3A19 LEU 998 HD23 0.01 0.04 0.01 -0.04 0.89 0.91 1pv3A19 ILE 999 H 0.03 0.43 -0.35 -0.55 8.25 7.80 1pv3A19 ILE 999 HA 0.04 -0.00 0.27 -0.75 4.18 3.74 1pv3A19 ILE 999 HB 0.03 0.10 0.09 -0.04 1.89 2.07 1pv3A19 ILE 999 HG12 0.02 -0.10 0.04 -0.04 1.49 1.42 1pv3A19 ILE 999 HG13 0.02 0.28 0.16 -0.04 1.21 1.63 1pv3A19 ILE 999 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 1pv3A19 ILE 999 HD13 0.02 -0.01 0.00 -0.04 0.88 0.84 1pv3A19 ASN 1000 H 0.04 0.38 -0.31 -0.55 8.53 8.10 1pv3A19 ASN 1000 HA 0.05 0.02 0.39 -0.75 4.76 4.47 1pv3A19 ASN 1000 HB2 0.05 0.18 0.19 -0.04 2.88 3.26 1pv3A19 ASN 1000 HB3 0.09 -0.05 0.02 -0.04 2.79 2.81 1pv3A19 ASN 1000 HD21 0.03 0.70 0.23 -0.04 7.03 7.95 1pv3A19 ASN 1000 HD22 0.03 -0.09 0.05 -0.04 7.74 7.68 1pv3A19 LYS 1001 H 0.08 0.44 -0.32 -0.55 8.42 8.07 1pv3A19 LYS 1001 HA 0.44 0.03 0.45 -0.75 4.32 4.48 1pv3A19 LYS 1001 HB2 0.06 0.05 0.10 -0.04 1.87 2.04 1pv3A19 LYS 1001 HB3 0.07 0.11 0.04 -0.04 1.79 1.97 1pv3A19 LYS 1001 HG2 0.05 0.39 0.10 -0.04 1.46 1.95 1pv3A19 LYS 1001 HG3 0.01 0.00 -0.12 -0.04 1.46 1.31 1pv3A19 LYS 1001 HD2 -0.09 -0.02 -0.02 -0.04 1.69 1.51 1pv3A19 LYS 1001 HD3 0.09 -0.07 -0.12 -0.04 1.68 1.55 1pv3A19 LYS 1001 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1pv3A19 LYS 1001 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1pv3A19 MET 1002 H 0.07 0.58 -0.04 -0.55 8.47 8.53 1pv3A19 MET 1002 HA -0.04 0.01 0.30 -0.75 4.52 4.04 1pv3A19 MET 1002 HB2 0.01 0.12 0.08 -0.04 2.15 2.32 1pv3A19 MET 1002 HB3 0.05 0.10 0.04 -0.04 2.03 2.18 1pv3A19 MET 1002 HG2 0.04 0.00 -0.07 -0.04 2.63 2.57 1pv3A19 MET 1002 HG3 0.14 -0.12 -0.15 -0.04 2.56 2.39 1pv3A19 MET 1002 HE3 0.02 -0.02 0.02 -0.04 2.10 2.08 1pv3A19 LYS 1003 H 0.07 0.21 -0.87 -0.55 8.42 7.27 1pv3A19 LYS 1003 HA 0.06 0.01 0.13 -0.75 4.32 3.77 1pv3A19 LYS 1003 HB2 0.04 0.40 0.21 -0.04 1.87 2.49 1pv3A19 LYS 1003 HB3 0.00 0.02 0.11 -0.04 1.79 1.89 1pv3A19 LYS 1003 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 1pv3A19 LYS 1003 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.35 1pv3A19 LYS 1003 HD2 0.04 -0.06 -0.00 -0.04 1.69 1.62 1pv3A19 LYS 1003 HD3 0.03 0.07 -0.04 -0.04 1.68 1.71 1pv3A19 LYS 1003 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1pv3A19 LYS 1003 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1pv3A19 LEU 1004 H -0.11 0.46 -0.01 -0.55 8.37 8.16 1pv3A19 LEU 1004 HA -0.15 0.05 0.56 -0.75 4.35 4.05 1pv3A19 LEU 1004 HB2 -1.40 0.13 0.10 -0.04 1.64 0.43 1pv3A19 LEU 1004 HB3 -0.83 -0.07 0.08 -0.04 1.64 0.77 1pv3A19 LEU 1004 HG -0.13 -0.02 0.03 -0.04 1.64 1.47 1pv3A19 LEU 1004 HD13 -0.03 -0.00 0.06 -0.04 0.93 0.92 1pv3A19 LEU 1004 HD23 -0.07 -0.00 0.02 -0.04 0.89 0.80 1pv3A19 ALA 1005 H -0.00 0.27 -0.80 -0.55 8.40 7.32 1pv3A19 ALA 1005 HA 0.11 0.02 0.11 -0.75 4.34 3.82 1pv3A19 ALA 1005 HB3 0.02 0.07 -0.05 -0.04 1.41 1.41 1pv3A19 GLN 1006 H 0.43 0.43 -0.19 -0.55 8.47 8.59 1pv3A19 GLN 1006 HA -0.03 0.05 0.74 -0.75 4.36 4.36 1pv3A19 GLN 1006 HB2 -0.25 -0.03 0.02 -0.04 2.15 1.86 1pv3A19 GLN 1006 HB3 -0.67 -0.14 -0.11 -0.04 2.02 1.06 1pv3A19 GLN 1006 HG2 -0.01 0.24 -0.07 -0.04 2.40 2.52 1pv3A19 GLN 1006 HG3 0.09 0.24 0.15 -0.04 2.39 2.83 1pv3A19 GLN 1006 HE21 -0.01 0.33 0.15 -0.04 6.97 7.40 1pv3A19 GLN 1006 HE22 -0.04 -0.08 0.00 -0.04 7.69 7.54 1pv3A19 GLN 1007 H -0.00 0.29 -0.24 -0.55 8.47 7.97 1pv3A19 GLN 1007 HA -0.12 0.04 0.38 -0.75 4.36 3.92 1pv3A19 GLN 1007 HB2 -0.05 0.06 0.25 -0.04 2.15 2.37 1pv3A19 GLN 1007 HB3 0.04 -0.02 0.02 -0.04 2.02 2.02 1pv3A19 GLN 1007 HG2 -0.04 0.14 0.08 -0.04 2.40 2.54 1pv3A19 GLN 1007 HG3 -0.05 -0.05 -0.02 -0.04 2.39 2.22 1pv3A19 GLN 1007 HE21 -0.07 0.00 0.03 -0.04 6.97 6.89 1pv3A19 GLN 1007 HE22 -0.06 -0.01 0.03 -0.04 7.69 7.61 1pv3A19 TYR 1008 H 0.09 0.56 -0.33 -0.55 8.29 8.05 1pv3A19 TYR 1008 HA -0.01 0.27 0.86 -0.75 4.56 4.93 1pv3A19 TYR 1008 HB2 -0.01 0.01 0.12 -0.04 3.06 3.14 1pv3A19 TYR 1008 HB3 0.01 -0.20 0.23 -0.04 2.98 2.98 1pv3A19 TYR 1008 HD2 -0.02 -0.06 -0.07 -0.04 7.15 6.95 1pv3A19 TYR 1008 HE2 -0.01 0.00 0.00 -0.04 6.85 6.80 1pv3A19 VAL 1009 H 0.03 0.41 -0.44 -0.55 8.24 7.69 1pv3A19 VAL 1009 HA 0.16 0.07 0.59 -0.75 4.13 4.19 1pv3A19 VAL 1009 HB 0.02 -0.09 0.30 -0.04 2.12 2.30 1pv3A19 VAL 1009 HG13 -0.06 0.08 -0.01 -0.04 0.97 0.94 1pv3A19 VAL 1009 HG23 0.07 -0.02 0.01 -0.04 0.95 0.98 1pv3A19 MET 1010 H 0.03 0.05 -0.51 -0.55 8.47 7.49 1pv3A19 MET 1010 HA 0.03 0.08 0.39 -0.75 4.52 4.26 1pv3A19 MET 1010 HB2 0.16 -0.11 0.03 -0.04 2.15 2.18 1pv3A19 MET 1010 HB3 0.07 0.02 0.00 -0.04 2.03 2.08 1pv3A19 MET 1010 HG2 -0.02 0.04 0.06 -0.04 2.63 2.67 1pv3A19 MET 1010 HG3 -0.06 0.01 0.07 -0.04 2.56 2.53 1pv3A19 MET 1010 HE3 0.07 -0.00 0.02 -0.04 2.10 2.14 1pv3A19 THR 1011 H 0.13 0.28 -0.37 -0.55 8.28 7.76 1pv3A19 THR 1011 HA 0.06 0.19 0.39 -0.75 4.39 4.27 1pv3A19 THR 1011 HB 0.05 -0.05 0.10 -0.04 4.32 4.38 1pv3A19 THR 1011 HG23 0.04 0.09 0.16 -0.04 1.22 1.47 1pv3A19 SER 1012 H 0.07 0.15 0.12 -0.55 8.46 8.25 1pv3A19 SER 1012 HA 0.04 0.08 0.24 -0.75 4.49 4.10 1pv3A19 SER 1012 HB2 -0.01 -0.13 0.22 -0.04 3.95 3.98 1pv3A19 SER 1012 HB3 0.01 0.06 0.07 -0.04 3.93 4.02 1pv3A19 LEU 1013 H 0.09 0.11 0.09 -0.55 8.37 8.11 1pv3A19 LEU 1013 HA 0.33 0.01 0.36 -0.75 4.35 4.29 1pv3A19 LEU 1013 HB2 0.19 -0.03 0.13 -0.04 1.64 1.89 1pv3A19 LEU 1013 HB3 0.07 0.16 -0.18 -0.04 1.64 1.65 1pv3A19 LEU 1013 HG -0.05 -0.02 -0.01 -0.04 1.64 1.52 1pv3A19 LEU 1013 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 1pv3A19 LEU 1013 HD23 0.03 0.06 0.03 -0.04 0.89 0.97 1pv3A19 GLN 1014 H 0.14 0.29 -0.55 -0.55 8.47 7.81 1pv3A19 GLN 1014 HA 0.17 -0.01 0.12 -0.75 4.36 3.88 1pv3A19 GLN 1014 HB2 0.17 0.01 0.21 -0.04 2.15 2.51 1pv3A19 GLN 1014 HB3 0.11 0.22 0.18 -0.04 2.02 2.49 1pv3A19 GLN 1014 HG2 0.11 0.12 0.02 -0.04 2.40 2.61 1pv3A19 GLN 1014 HG3 0.08 -0.03 -0.29 -0.04 2.39 2.10 1pv3A19 GLN 1014 HE21 0.13 -0.02 0.13 -0.04 6.97 7.17 1pv3A19 GLN 1014 HE22 -0.26 -0.07 -0.06 -0.04 7.69 7.26 1pv3A19 GLN 1015 H 0.08 0.48 0.00 -0.55 8.47 8.49 1pv3A19 GLN 1015 HA 0.03 0.04 0.19 -0.75 4.36 3.87 1pv3A19 GLN 1015 HB2 0.03 0.05 0.11 -0.04 2.15 2.29 1pv3A19 GLN 1015 HB3 0.02 -0.02 0.07 -0.04 2.02 2.04 1pv3A19 GLN 1015 HG2 0.04 0.00 0.04 -0.04 2.40 2.44 1pv3A19 GLN 1015 HG3 0.05 0.17 0.13 -0.04 2.39 2.69 1pv3A19 GLN 1015 HE21 0.03 0.04 -0.03 -0.04 6.97 6.97 1pv3A19 GLN 1015 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.64 1pv3A19 GLU 1016 H 0.06 0.38 -0.16 -0.55 8.60 8.34 1pv3A19 GLU 1016 HA -0.04 0.06 0.57 -0.75 4.29 4.13 1pv3A19 GLU 1016 HB2 -0.02 0.01 0.08 -0.04 2.09 2.13 1pv3A19 GLU 1016 HB3 -0.01 0.08 0.10 -0.04 1.99 2.12 1pv3A19 GLU 1016 HG2 -0.16 -0.01 -0.04 -0.04 2.34 2.09 1pv3A19 GLU 1016 HG3 -0.24 -0.03 -0.13 -0.04 2.34 1.90 1pv3A19 TYR 1017 H 0.18 0.80 -0.01 -0.55 8.29 8.71 1pv3A19 TYR 1017 HA -0.01 -0.00 0.30 -0.75 4.56 4.09 1pv3A19 TYR 1017 HB2 0.03 0.31 0.01 -0.04 3.06 3.36 1pv3A19 TYR 1017 HB3 0.00 0.24 -0.02 -0.04 2.98 3.16 1pv3A19 TYR 1017 HD2 0.02 0.07 0.17 -0.04 7.15 7.37 1pv3A19 TYR 1017 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 1pv3A19 LYS 1018 H 0.06 0.68 -0.06 -0.55 8.42 8.54 1pv3A19 LYS 1018 HA -0.10 0.02 0.45 -0.75 4.32 3.94 1pv3A19 LYS 1018 HB2 -0.11 0.07 0.10 -0.04 1.87 1.89 1pv3A19 LYS 1018 HB3 -0.03 0.04 0.04 -0.04 1.79 1.79 1pv3A19 LYS 1018 HG2 -0.09 0.09 -0.07 -0.04 1.46 1.35 1pv3A19 LYS 1018 HG3 -0.11 -0.11 -0.08 -0.04 1.46 1.12 1pv3A19 LYS 1018 HD2 -0.37 -0.11 0.04 -0.04 1.69 1.21 1pv3A19 LYS 1018 HD3 -0.72 -0.02 -0.00 -0.04 1.68 0.89 1pv3A19 LYS 1018 HE2 -0.15 -0.08 0.07 -0.04 2.99 2.79 1pv3A19 LYS 1018 HE3 -0.50 -0.11 0.03 -0.04 2.99 2.38 1pv3A19 LYS 1019 H -0.02 0.45 -0.16 -0.55 8.42 8.13 1pv3A19 LYS 1019 HA -0.03 0.06 0.50 -0.75 4.32 4.10 1pv3A19 LYS 1019 HB2 -0.02 -0.04 0.12 -0.04 1.87 1.88 1pv3A19 LYS 1019 HB3 -0.02 0.55 0.30 -0.04 1.79 2.57 1pv3A19 LYS 1019 HG2 -0.04 -0.07 -0.23 -0.04 1.46 1.08 1pv3A19 LYS 1019 HG3 -0.03 -0.02 0.00 -0.04 1.46 1.37 1pv3A19 LYS 1019 HD2 -0.04 0.13 0.26 -0.04 1.69 2.00 1pv3A19 LYS 1019 HD3 -0.06 -0.02 -0.00 -0.04 1.68 1.56 1pv3A19 LYS 1019 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.89 1pv3A19 LYS 1019 HE3 -0.07 -0.01 0.04 -0.04 2.99 2.92 1pv3A19 GLN 1020 H -0.05 0.43 -0.25 -0.55 8.47 8.05 1pv3A19 GLN 1020 HA -0.05 0.02 0.54 -0.75 4.36 4.12 1pv3A19 GLN 1020 HB2 -0.11 0.10 0.16 -0.04 2.15 2.26 1pv3A19 GLN 1020 HB3 -0.11 0.10 0.13 -0.04 2.02 2.10 1pv3A19 GLN 1020 HG2 -0.06 -0.02 -0.08 -0.04 2.40 2.20 1pv3A19 GLN 1020 HG3 -0.06 -0.06 0.07 -0.04 2.39 2.29 1pv3A19 GLN 1020 HE21 -0.37 0.12 -0.05 -0.04 6.97 6.63 1pv3A19 GLN 1020 HE22 -0.36 -0.05 -0.05 -0.04 7.69 7.19 1pv3A19 MET 1021 H -0.03 0.11 -0.67 -0.55 8.47 7.34 1pv3A19 MET 1021 HA 0.00 0.04 0.48 -0.75 4.52 4.29 1pv3A19 MET 1021 HB2 -0.02 0.24 0.02 -0.04 2.15 2.35 1pv3A19 MET 1021 HB3 -0.07 0.12 0.28 -0.04 2.03 2.32 1pv3A19 MET 1021 HG2 -0.01 0.07 0.09 -0.04 2.63 2.74 1pv3A19 MET 1021 HG3 -0.07 -0.06 0.01 -0.04 2.56 2.40 1pv3A19 MET 1021 HE3 -0.10 0.05 0.00 -0.04 2.10 2.02 1pv3A19 LEU 1022 H -0.03 0.87 0.03 -0.55 8.37 8.70 1pv3A19 LEU 1022 HA 0.01 0.03 0.34 -0.75 4.35 3.97 1pv3A19 LEU 1022 HB2 0.01 -0.02 -0.02 -0.04 1.64 1.56 1pv3A19 LEU 1022 HB3 -0.02 0.15 0.10 -0.04 1.64 1.83 1pv3A19 LEU 1022 HG 0.04 -0.08 -0.18 -0.04 1.64 1.37 1pv3A19 LEU 1022 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.84 1pv3A19 LEU 1022 HD23 -0.02 0.05 -0.04 -0.04 0.89 0.83 1pv3A19 THR 1023 H -0.00 0.26 -0.74 -0.55 8.28 7.25 1pv3A19 THR 1023 HA 0.04 0.12 0.89 -0.75 4.39 4.69 1pv3A19 THR 1023 HB -0.02 0.08 0.15 -0.04 4.32 4.49 1pv3A19 THR 1023 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.08 1pv3A19 ALA 1024 H 0.01 0.54 -0.12 -0.55 8.40 8.28 1pv3A19 ALA 1024 HA 0.02 0.07 0.73 -0.75 4.34 4.41 1pv3A19 ALA 1024 HB3 0.01 0.05 0.12 -0.04 1.41 1.54 1pv3A19 ALA 1025 H 0.03 0.41 -0.06 -0.55 8.40 8.23 1pv3A19 ALA 1025 HA 0.01 0.06 0.83 -0.75 4.34 4.48 1pv3A19 ALA 1025 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 1pv3A19 HIS 1026 H 0.11 0.29 -0.59 -0.55 8.41 7.68 1pv3A19 HIS 1026 HA -0.00 0.06 0.82 -0.75 4.63 4.75 1pv3A19 HIS 1026 HB2 -0.01 0.27 0.32 -0.04 3.26 3.80 1pv3A19 HIS 1026 HB3 -0.01 0.06 0.21 -0.04 3.20 3.42 1pv3A19 HIS 1026 HD2 -0.00 -0.01 -0.14 -0.04 6.97 6.76 1pv3A19 HIS 1026 HE1 -0.00 0.01 0.02 -0.04 7.75 7.73 1pv3A19 ALA 1027 H 0.09 0.51 -0.38 -0.55 8.40 8.07 1pv3A19 ALA 1027 HA 0.05 0.00 0.59 -0.75 4.34 4.23 1pv3A19 ALA 1027 HB3 0.03 0.09 0.17 -0.04 1.41 1.66 1pv3A19 LEU 1028 H 0.02 0.37 -0.44 -0.55 8.37 7.77 1pv3A19 LEU 1028 HA -0.00 0.01 0.53 -0.75 4.35 4.13 1pv3A19 LEU 1028 HB2 -0.00 0.10 0.24 -0.04 1.64 1.94 1pv3A19 LEU 1028 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 1pv3A19 LEU 1028 HG 0.01 0.34 0.13 -0.04 1.64 2.08 1pv3A19 LEU 1028 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 1pv3A19 LEU 1028 HD23 0.00 -0.03 -0.10 -0.04 0.89 0.72 1pv3A19 ALA 1029 H -0.04 0.80 -0.26 -0.55 8.40 8.35 1pv3A19 ALA 1029 HA -0.06 -0.02 0.45 -0.75 4.34 3.96 1pv3A19 ALA 1029 HB3 -0.21 0.06 0.16 -0.04 1.41 1.38 1pv3A19 VAL 1030 H -0.07 0.49 -0.38 -0.55 8.24 7.74 1pv3A19 VAL 1030 HA -0.05 0.04 0.37 -0.75 4.13 3.74 1pv3A19 VAL 1030 HB 0.03 -0.01 0.29 -0.04 2.12 2.39 1pv3A19 VAL 1030 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1pv3A19 VAL 1030 HG23 0.06 0.07 0.04 -0.04 0.95 1.08 1pv3A19 ASP 1031 H -0.01 0.94 0.01 -0.55 8.40 8.80 1pv3A19 ASP 1031 HA -0.00 0.04 0.49 -0.75 4.63 4.40 1pv3A19 ASP 1031 HB2 0.00 0.20 0.09 -0.04 2.71 2.96 1pv3A19 ASP 1031 HB3 0.00 -0.08 -0.04 -0.04 2.70 2.54 1pv3A19 ALA 1032 H -0.01 0.67 -0.17 -0.55 8.40 8.34 1pv3A19 ALA 1032 HA -0.00 -0.02 0.70 -0.75 4.34 4.26 1pv3A19 ALA 1032 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 1pv3A19 LYS 1033 H -0.02 0.41 -0.41 -0.55 8.42 7.85 1pv3A19 LYS 1033 HA 0.01 0.01 0.56 -0.75 4.32 4.14 1pv3A19 LYS 1033 HB2 -0.02 0.18 0.22 -0.04 1.87 2.21 1pv3A19 LYS 1033 HB3 -0.01 0.33 0.27 -0.04 1.79 2.34 1pv3A19 LYS 1033 HG2 -0.00 -0.06 -0.10 -0.04 1.46 1.26 1pv3A19 LYS 1033 HG3 0.00 -0.05 0.06 -0.04 1.46 1.44 1pv3A19 LYS 1033 HD2 -0.02 0.01 0.02 -0.04 1.69 1.65 1pv3A19 LYS 1033 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1pv3A19 LYS 1033 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1pv3A19 LYS 1033 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1pv3A19 ASN 1034 H -0.00 0.43 -0.10 -0.55 8.53 8.31 1pv3A19 ASN 1034 HA 0.00 0.04 0.37 -0.75 4.76 4.42 1pv3A19 ASN 1034 HB2 0.00 0.11 0.11 -0.04 2.88 3.06 1pv3A19 ASN 1034 HB3 0.00 0.02 0.23 -0.04 2.79 3.00 1pv3A19 ASN 1034 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 1pv3A19 ASN 1034 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.64 1pv3A19 LEU 1035 H 0.00 0.99 0.08 -0.55 8.37 8.89 1pv3A19 LEU 1035 HA 0.00 0.04 0.46 -0.75 4.35 4.09 1pv3A19 LEU 1035 HB2 0.00 -0.13 0.12 -0.04 1.64 1.59 1pv3A19 LEU 1035 HB3 0.00 0.06 0.19 -0.04 1.64 1.85 1pv3A19 LEU 1035 HG 0.00 0.03 0.23 -0.04 1.64 1.86 1pv3A19 LEU 1035 HD13 0.01 -0.02 -0.21 -0.04 0.93 0.67 1pv3A19 LEU 1035 HD23 0.00 0.03 -0.06 -0.04 0.89 0.82 1pv3A19 LEU 1036 H 0.01 0.44 -0.30 -0.55 8.37 7.98 1pv3A19 LEU 1036 HA 0.01 0.07 0.60 -0.75 4.35 4.27 1pv3A19 LEU 1036 HB2 0.03 -0.07 0.05 -0.04 1.64 1.61 1pv3A19 LEU 1036 HB3 0.03 0.00 0.05 -0.04 1.64 1.68 1pv3A19 LEU 1036 HG 0.02 0.22 0.13 -0.04 1.64 1.97 1pv3A19 LEU 1036 HD13 0.02 0.03 -0.10 -0.04 0.93 0.84 1pv3A19 LEU 1036 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.81 1pv3A19 ASP 1037 H 0.01 0.50 -0.17 -0.55 8.40 8.18 1pv3A19 ASP 1037 HA -0.00 -0.02 0.52 -0.75 4.63 4.38 1pv3A19 ASP 1037 HB2 0.00 0.15 0.19 -0.04 2.71 3.01 1pv3A19 ASP 1037 HB3 -0.00 0.32 0.24 -0.04 2.70 3.21 1pv3A19 VAL 1038 H 0.00 0.31 -0.55 -0.55 8.24 7.45 1pv3A19 VAL 1038 HA -0.01 0.05 0.58 -0.75 4.13 4.01 1pv3A19 VAL 1038 HB -0.00 0.22 0.28 -0.04 2.12 2.58 1pv3A19 VAL 1038 HG13 -0.01 -0.03 -0.07 -0.04 0.97 0.82 1pv3A19 VAL 1038 HG23 -0.00 0.06 -0.02 -0.04 0.95 0.94 1pv3A19 ILE 1039 H 0.00 0.44 -0.07 -0.55 8.25 8.07 1pv3A19 ILE 1039 HA 0.00 0.03 0.78 -0.75 4.18 4.23 1pv3A19 ILE 1039 HB 0.01 0.07 0.21 -0.04 1.89 2.14 1pv3A19 ILE 1039 HG12 0.01 0.01 0.03 -0.04 1.49 1.51 1pv3A19 ILE 1039 HG13 0.01 -0.04 -0.01 -0.04 1.21 1.13 1pv3A19 ILE 1039 HG23 0.01 0.00 -0.03 -0.04 0.93 0.87 1pv3A19 ILE 1039 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.70 1pv3A19 ASP 1040 H 0.00 0.69 -0.07 -0.55 8.40 8.47 1pv3A19 ASP 1040 HA -0.00 0.10 0.55 -0.75 4.63 4.52 1pv3A19 ASP 1040 HB2 -0.01 -0.19 0.09 -0.04 2.71 2.56 1pv3A19 ASP 1040 HB3 -0.00 0.13 0.18 -0.04 2.70 2.97 1pv3A19 GLN 1041 H -0.01 0.51 -0.28 -0.55 8.47 8.15 1pv3A19 GLN 1041 HA -0.01 0.05 0.49 -0.75 4.36 4.12 1pv3A19 GLN 1041 HB2 -0.01 0.15 0.16 -0.04 2.15 2.41 1pv3A19 GLN 1041 HB3 -0.01 -0.04 -0.00 -0.04 2.02 1.92 1pv3A19 GLN 1041 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 1pv3A19 GLN 1041 HG3 -0.01 -0.05 -0.01 -0.04 2.39 2.28 1pv3A19 GLN 1041 HE21 -0.01 0.25 0.09 -0.04 6.97 7.27 1pv3A19 GLN 1041 HE22 -0.01 -0.07 -0.06 -0.04 7.69 7.51 1pv3A19 ALA 1042 H -0.01 0.29 -0.40 -0.55 8.40 7.74 1pv3A19 ALA 1042 HA -0.02 -0.00 0.42 -0.75 4.34 3.99 1pv3A19 ALA 1042 HB3 -0.00 0.06 0.23 -0.04 1.41 1.66 1pv3A19 ARG 1043 H -0.00 0.72 -0.09 -0.55 8.46 8.54 1pv3A19 ARG 1043 HA 0.00 0.01 0.35 -0.75 4.34 3.96 1pv3A19 ARG 1043 HB2 0.00 0.20 0.22 -0.04 1.90 2.28 1pv3A19 ARG 1043 HB3 0.01 -0.05 0.17 -0.04 1.80 1.89 1pv3A19 ARG 1043 HG2 -0.00 0.23 0.20 -0.04 1.67 2.06 1pv3A19 ARG 1043 HG3 -0.00 -0.11 0.06 -0.04 1.67 1.58 1pv3A19 ARG 1043 HD2 0.01 -0.11 0.02 -0.04 3.22 3.10 1pv3A19 ARG 1043 HD3 0.00 -0.11 0.02 -0.04 3.22 3.10 1pv3A19 LEU 1044 H -0.01 0.30 -0.51 -0.55 8.37 7.61 1pv3A19 LEU 1044 HA -0.01 0.12 0.02 -0.75 4.35 3.72 1pv3A19 LEU 1044 HB2 -0.01 -0.20 -0.06 -0.04 1.64 1.33 1pv3A19 LEU 1044 HB3 -0.02 0.12 0.10 -0.04 1.64 1.81 1pv3A19 LEU 1044 HG -0.02 -0.00 -0.28 -0.04 1.64 1.30 1pv3A19 LEU 1044 HD13 -0.01 -0.00 0.08 -0.04 0.93 0.96 1pv3A19 LEU 1044 HD23 -0.01 -0.04 0.01 -0.04 0.89 0.81 1pv3A19 LYS 1045 H -0.03 0.83 -0.11 -0.55 8.42 8.55 1pv3A19 LYS 1045 HA -0.05 -0.04 0.20 -0.75 4.32 3.67 1pv3A19 LYS 1045 HB2 -0.04 0.18 0.22 -0.04 1.87 2.19 1pv3A19 LYS 1045 HB3 -0.07 -0.05 -0.01 -0.04 1.79 1.62 1pv3A19 LYS 1045 HG2 -0.04 -0.07 0.01 -0.04 1.46 1.33 1pv3A19 LYS 1045 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.39 1pv3A19 LYS 1045 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.55 1pv3A19 LYS 1045 HD3 -0.02 0.02 -0.18 -0.04 1.68 1.46 1pv3A19 LYS 1045 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 1pv3A19 LYS 1045 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1pv3A19 MET 1046 H -0.06 0.61 -0.12 -0.55 8.47 8.35 1pv3A19 MET 1046 HA -0.38 0.03 0.44 -0.75 4.52 3.85 1pv3A19 MET 1046 HB2 0.03 0.04 0.10 -0.04 2.15 2.27 1pv3A19 MET 1046 HB3 -0.05 -0.06 0.00 -0.04 2.03 1.88 1pv3A19 MET 1046 HG2 -0.01 0.09 -0.00 -0.04 2.63 2.67 1pv3A19 MET 1046 HG3 -0.01 0.15 0.11 -0.04 2.56 2.76 1pv3A19 MET 1046 HE3 0.02 0.03 0.07 -0.04 2.10 2.18 1pv3A19 ILE 1047 H -0.04 0.31 -0.32 -0.55 8.25 7.66 1pv3A19 ILE 1047 HA 0.02 0.03 0.73 -0.75 4.18 4.20 1pv3A19 ILE 1047 HB -0.01 0.14 0.25 -0.04 1.89 2.24 1pv3A19 ILE 1047 HG12 0.00 0.29 0.18 -0.04 1.49 1.92 1pv3A19 ILE 1047 HG13 0.01 -0.11 0.09 -0.04 1.21 1.16 1pv3A19 ILE 1047 HG23 0.01 -0.03 0.02 -0.04 0.93 0.88 1pv3A19 ILE 1047 HD13 0.03 -0.03 -0.04 -0.04 0.88 0.81 1pv3A19 SER 1048 H -0.03 0.85 0.15 -0.55 8.46 8.88 1pv3A19 SER 1048 HA -0.01 0.03 0.29 -0.75 4.49 4.05 1pv3A19 SER 1048 HB2 -0.02 0.02 0.08 -0.04 3.95 4.00 1pv3A19 SER 1048 HB3 -0.03 -0.03 -0.12 -0.04 3.93 3.71 1pv3A19 GLN 1049 H -0.07 0.20 -0.46 -0.55 8.47 7.59 1pv3A19 GLN 1049 HA -0.04 -0.16 0.22 -0.75 4.36 3.62 1pv3A19 GLN 1049 HB2 -0.18 0.53 0.23 -0.04 2.15 2.69 1pv3A19 GLN 1049 HB3 -0.11 0.04 0.05 -0.04 2.02 1.97 1pv3A19 GLN 1049 HG2 -0.10 -0.01 -0.03 -0.04 2.40 2.22 1pv3A19 GLN 1049 HG3 -0.04 -0.34 -0.01 -0.04 2.39 1.96 1pv3A19 GLN 1049 HE21 -0.03 -0.17 0.09 -0.04 6.97 6.82 1pv3A19 GLN 1049 HE22 -0.03 0.00 0.02 -0.04 7.69 7.63 1pv3A19 SER 1050 H -0.02 0.06 0.17 -0.55 8.46 8.12 1pv3A19 SER 1050 HA 0.00 0.13 0.46 -0.75 4.49 4.32 1pv3A19 SER 1050 HB2 -0.00 -0.05 0.05 -0.04 3.95 3.90 1pv3A19 SER 1050 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.99 1pv3A19 ARG 1051 H -0.00 -0.05 -0.36 -0.55 8.46 7.49 1pv3A19 ARG 1051 HA 0.02 0.12 0.56 -0.75 4.34 4.29 1pv3A19 ARG 1051 HB2 0.02 -0.03 -0.04 -0.04 1.90 1.81 1pv3A19 ARG 1051 HB3 0.04 0.06 -0.02 -0.04 1.80 1.84 1pv3A19 ARG 1051 HG2 0.00 -0.08 -0.01 -0.04 1.67 1.53 1pv3A19 ARG 1051 HG3 0.01 -0.00 -0.01 -0.04 1.67 1.63 1pv3A19 ARG 1051 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 1pv3A19 ARG 1051 HD3 0.01 0.05 -0.12 -0.04 3.22 3.11 1pv3A19 PRO 1052 HA 0.05 0.02 0.40 -0.51 4.44 4.40 1pv3A19 PRO 1052 HB2 0.03 -0.01 0.14 -0.04 2.28 2.40 1pv3A19 PRO 1052 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1pv3A19 PRO 1052 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 1pv3A19 PRO 1052 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 1pv3A19 PRO 1052 HD2 0.03 0.05 0.20 -0.04 3.68 3.92 1pv3A19 PRO 1052 HD3 0.02 0.24 0.25 -0.04 3.65 4.13 1pv3A19 HIS 1053 H 0.10 0.22 0.13 -0.55 8.41 8.32 1pv3A19 HIS 1053 HA 0.01 0.17 0.75 -0.75 4.63 4.81 1pv3A19 HIS 1053 HB2 0.01 0.16 -0.16 -0.04 3.26 3.23 1pv3A19 HIS 1053 HB3 0.01 0.08 0.11 -0.04 3.20 3.35 1pv3A19 HIS 1053 HD2 0.01 0.06 0.14 -0.04 6.97 7.14 1pv3A19 HIS 1053 HE1 0.04 -0.11 0.02 -0.04 7.75 7.66