============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 5 0.840 52.316 36.999 -2.828 -99.200 -91.000 TRP 11 1.040 52.630 32.940 13.413 -99.200 -91.000 TRP6 11 1.020 54.183 34.215 12.161 -99.200 -91.000 TYR 18 0.840 68.754 35.199 14.614 -99.200 -91.000 TYR 44 0.840 62.041 33.391 -4.766 -99.200 -91.000 HIS 51 0.900 68.565 29.531 12.378 -99.200 -91.000 HIS 53 0.900 62.103 21.600 14.399 -99.200 -91.000 TYR 58 0.840 51.012 30.611 7.769 -99.200 -91.000 TYR 65 0.840 37.153 32.440 -0.603 -99.200 -91.000 TYR 66 0.840 43.001 31.823 -2.262 -99.200 -91.000 TYR 68 0.840 47.102 23.226 -7.450 -99.200 -91.000 PHE 69 1.000 52.678 26.566 0.736 -99.200 -91.000 PHE 72 1.000 59.966 28.844 -7.176 -99.200 -91.000 PHE 87 1.000 63.163 24.749 3.255 -99.200 -91.000 TYR 90 0.840 54.324 17.325 8.298 -99.200 -91.000 PHE 97 1.000 58.789 20.014 -1.057 -99.200 -91.000 HIS 109 0.900 56.963 25.776 -7.732 -99.200 -91.000 HIS 135 0.900 70.563 32.522 8.610 -99.200 -91.000 PHE 138 1.000 59.034 27.636 4.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vmiA1 GLU 905 HA 0.02 -0.12 0.22 -0.75 4.29 3.66 2vmiA1 GLU 905 HB2 0.07 -0.02 -0.04 -0.04 2.09 2.05 2vmiA1 GLU 905 HB3 0.02 0.18 -0.04 -0.04 1.99 2.12 2vmiA1 GLU 905 HG2 0.02 -0.03 0.06 -0.04 2.34 2.35 2vmiA1 GLU 905 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 2vmiA1 THR 906 H 0.03 0.07 0.11 -0.55 8.28 7.94 2vmiA1 THR 906 HA 0.09 0.11 0.48 -0.75 4.39 4.31 2vmiA1 THR 906 HB 0.03 -0.03 0.08 -0.04 4.32 4.36 2vmiA1 THR 906 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.21 2vmiA1 SER 907 H -0.01 0.14 -0.03 -0.55 8.46 8.01 2vmiA1 SER 907 HA -0.19 0.24 0.44 -0.75 4.49 4.22 2vmiA1 SER 907 HB2 -0.28 0.11 0.05 -0.04 3.95 3.79 2vmiA1 SER 907 HB3 -0.09 -0.02 -0.02 -0.04 3.93 3.76 2vmiA1 VAL 908 H -0.48 0.65 0.21 -0.55 8.24 8.07 2vmiA1 VAL 908 HA -0.15 0.14 0.90 -0.75 4.13 4.27 2vmiA1 VAL 908 HB -0.39 -0.08 0.10 -0.04 2.12 1.71 2vmiA1 VAL 908 HG13 -0.06 0.03 -0.15 -0.04 0.97 0.76 2vmiA1 VAL 908 HG23 -0.13 0.03 -0.19 -0.04 0.95 0.62 2vmiA1 TYR 909 H 0.04 0.15 0.11 -0.55 8.29 8.04 2vmiA1 TYR 909 HA -0.03 0.25 0.77 -0.75 4.56 4.80 2vmiA1 TYR 909 HB2 -0.00 -0.01 0.12 -0.04 3.06 3.12 2vmiA1 TYR 909 HB3 0.01 -0.08 0.09 -0.04 2.98 2.96 2vmiA1 TYR 909 HD2 0.01 0.06 -0.11 -0.04 7.15 7.08 2vmiA1 TYR 909 HE2 0.03 0.03 -0.08 -0.04 6.85 6.79 2vmiA1 LEU 910 H 0.05 0.52 0.10 -0.55 8.37 8.49 2vmiA1 LEU 910 HA -0.22 0.10 0.42 -0.75 4.35 3.90 2vmiA1 LEU 910 HB2 -0.00 -0.04 -0.04 -0.04 1.64 1.52 2vmiA1 LEU 910 HB3 -0.32 0.03 -0.09 -0.04 1.64 1.21 2vmiA1 LEU 910 HG 0.02 -0.01 -0.29 -0.04 1.64 1.32 2vmiA1 LEU 910 HD13 -0.32 -0.00 -0.13 -0.04 0.93 0.43 2vmiA1 LEU 910 HD23 -0.53 0.02 -0.14 -0.04 0.89 0.20 2vmiA1 SER 911 H 0.13 0.05 -0.27 -0.55 8.46 7.82 2vmiA1 SER 911 HA 0.14 0.16 0.48 -0.75 4.49 4.52 2vmiA1 SER 911 HB2 0.08 0.04 0.14 -0.04 3.95 4.17 2vmiA1 SER 911 HB3 0.12 0.10 0.23 -0.04 3.93 4.33 2vmiA1 GLU 912 H 0.08 0.38 -0.50 -0.55 8.60 8.01 2vmiA1 GLU 912 HA 0.03 0.11 0.70 -0.75 4.29 4.37 2vmiA1 GLU 912 HB2 0.03 0.15 0.01 -0.04 2.09 2.25 2vmiA1 GLU 912 HB3 0.03 -0.01 0.08 -0.04 1.99 2.04 2vmiA1 GLU 912 HG2 0.07 0.03 0.02 -0.04 2.34 2.41 2vmiA1 GLU 912 HG3 0.15 -0.14 0.03 -0.04 2.34 2.34 2vmiA1 LEU 913 H 0.04 0.42 -0.24 -0.55 8.37 8.04 2vmiA1 LEU 913 HA 0.02 0.08 0.67 -0.75 4.35 4.37 2vmiA1 LEU 913 HB2 0.05 0.07 0.02 -0.04 1.64 1.74 2vmiA1 LEU 913 HB3 0.15 0.04 0.02 -0.04 1.64 1.80 2vmiA1 LEU 913 HG -0.06 0.03 -0.10 -0.04 1.64 1.48 2vmiA1 LEU 913 HD13 -0.16 -0.01 -0.08 -0.04 0.93 0.63 2vmiA1 LEU 913 HD23 0.01 0.02 -0.14 -0.04 0.89 0.73 2vmiA1 GLU 914 H 0.00 0.14 0.17 -0.55 8.60 8.36 2vmiA1 GLU 914 HA -0.40 0.14 0.85 -0.75 4.29 4.13 2vmiA1 GLU 914 HB2 -0.20 0.02 0.06 -0.04 2.09 1.93 2vmiA1 GLU 914 HB3 -0.10 -0.04 0.14 -0.04 1.99 1.95 2vmiA1 GLU 914 HG2 -0.15 -0.06 -0.02 -0.04 2.34 2.07 2vmiA1 GLU 914 HG3 -0.23 0.26 -0.27 -0.04 2.34 2.06 2vmiA1 TRP 915 H -0.87 0.12 0.11 -0.55 7.97 6.78 2vmiA1 TRP 915 HA -0.42 0.07 0.79 -0.75 4.62 4.31 2vmiA1 TRP 915 HB2 -0.45 0.08 0.19 -0.04 3.23 3.01 2vmiA1 TRP 915 HB3 -0.92 -0.03 0.00 -0.04 3.23 2.24 2vmiA1 TRP 915 HD1 -0.12 -0.03 -0.44 -0.04 7.22 6.59 2vmiA1 TRP 915 HE1 -0.06 0.02 -0.05 -0.04 10.20 10.07 2vmiA1 TRP 915 HE3 -0.05 0.00 -0.07 -0.04 7.59 7.43 2vmiA1 TRP 915 HZ2 -0.02 -0.00 0.02 -0.04 7.44 7.40 2vmiA1 TRP 915 HZ3 0.06 0.00 -0.11 -0.04 7.13 7.05 2vmiA1 TRP 915 HH2 0.01 0.15 0.01 -0.04 7.19 7.32 2vmiA1 LYS 916 H 0.01 0.44 0.39 -0.55 8.42 8.71 2vmiA1 LYS 916 HA 0.05 0.10 0.67 -0.75 4.32 4.38 2vmiA1 LYS 916 HB2 0.00 -0.00 0.01 -0.04 1.87 1.84 2vmiA1 LYS 916 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.75 2vmiA1 LYS 916 HG2 0.02 0.04 0.05 -0.04 1.46 1.53 2vmiA1 LYS 916 HG3 0.03 -0.13 0.05 -0.04 1.46 1.37 2vmiA1 LYS 916 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.56 2vmiA1 LYS 916 HD3 0.01 -0.01 -0.17 -0.04 1.68 1.47 2vmiA1 LYS 916 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2vmiA1 LYS 916 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 2vmiA1 SER 917 H 0.06 0.32 0.17 -0.55 8.46 8.46 2vmiA1 SER 917 HA 0.10 0.13 0.38 -0.75 4.49 4.35 2vmiA1 SER 917 HB2 -0.04 -0.00 0.08 -0.04 3.95 3.95 2vmiA1 SER 917 HB3 0.00 0.16 -0.06 -0.04 3.93 3.99 2vmiA1 ALA 918 H -0.19 0.29 0.14 -0.55 8.40 8.10 2vmiA1 ALA 918 HA -0.47 0.30 0.90 -0.75 4.34 4.32 2vmiA1 ALA 918 HB3 -1.53 0.01 0.02 -0.04 1.41 -0.12 2vmiA1 SER 919 H -0.22 0.51 0.37 -0.55 8.46 8.57 2vmiA1 SER 919 HA -0.12 0.21 0.93 -0.75 4.49 4.75 2vmiA1 SER 919 HB2 -0.02 0.08 0.12 -0.04 3.95 4.09 2vmiA1 SER 919 HB3 -0.06 0.01 0.05 -0.04 3.93 3.89 2vmiA1 THR 920 H -0.06 0.32 0.23 -0.55 8.28 8.22 2vmiA1 THR 920 HA -0.02 0.17 0.69 -0.75 4.39 4.48 2vmiA1 THR 920 HB -0.08 -0.00 -0.21 -0.04 4.32 3.98 2vmiA1 THR 920 HG23 -0.08 -0.02 -0.40 -0.04 1.22 0.68 2vmiA1 GLY 921 H 0.09 0.56 -0.11 -0.55 8.43 8.43 2vmiA1 GLY 921 HA2 0.02 0.04 0.61 -0.51 4.01 4.17 2vmiA1 GLY 921 HA3 0.08 0.26 0.27 -0.51 4.01 4.11 2vmiA1 TYR 922 H -0.03 0.15 -0.32 -0.55 8.29 7.54 2vmiA1 TYR 922 HA -0.17 0.09 0.59 -0.75 4.56 4.31 2vmiA1 TYR 922 HB2 -0.58 0.08 -0.16 -0.04 3.06 2.36 2vmiA1 TYR 922 HB3 -0.57 -0.08 -0.16 -0.04 2.98 2.13 2vmiA1 TYR 922 HD2 -0.11 -0.01 -0.12 -0.04 7.15 6.87 2vmiA1 TYR 922 HE2 -0.02 0.08 -0.07 -0.04 6.85 6.80 2vmiA1 GLY 923 H -0.50 0.11 0.06 -0.55 8.43 7.55 2vmiA1 GLY 923 HA2 -0.50 0.01 0.29 -0.51 4.01 3.30 2vmiA1 GLY 923 HA3 -0.86 0.06 0.20 -0.51 4.01 2.90 2vmiA1 GLU 924 H -0.15 0.18 0.19 -0.55 8.60 8.27 2vmiA1 GLU 924 HA -0.03 0.12 0.75 -0.75 4.29 4.37 2vmiA1 GLU 924 HB2 0.02 -0.01 -0.04 -0.04 2.09 2.02 2vmiA1 GLU 924 HB3 0.07 0.13 -0.04 -0.04 1.99 2.11 2vmiA1 GLU 924 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 2vmiA1 GLU 924 HG3 -0.06 -0.12 -0.15 -0.04 2.34 1.97 2vmiA1 ILE 925 H -0.02 0.12 0.09 -0.55 8.25 7.89 2vmiA1 ILE 925 HA 0.01 0.18 0.81 -0.75 4.18 4.43 2vmiA1 ILE 925 HB -0.31 -0.02 0.11 -0.04 1.89 1.63 2vmiA1 ILE 925 HG12 -0.44 -0.03 -0.06 -0.04 1.49 0.92 2vmiA1 ILE 925 HG13 -0.15 -0.00 -0.02 -0.04 1.21 0.99 2vmiA1 ILE 925 HG23 -0.03 -0.00 -0.20 -0.04 0.93 0.66 2vmiA1 ILE 925 HD13 -0.40 -0.01 -0.22 -0.04 0.88 0.21 2vmiA1 GLN 926 H 0.11 0.66 0.24 -0.55 8.47 8.93 2vmiA1 GLN 926 HA 0.13 0.12 0.66 -0.75 4.36 4.51 2vmiA1 GLN 926 HB2 0.11 0.01 -0.13 -0.04 2.15 2.10 2vmiA1 GLN 926 HB3 0.10 -0.01 -0.18 -0.04 2.02 1.88 2vmiA1 GLN 926 HG2 0.08 0.10 -0.22 -0.04 2.40 2.32 2vmiA1 GLN 926 HG3 0.09 0.09 -0.06 -0.04 2.39 2.47 2vmiA1 GLN 926 HE21 0.04 -0.03 -0.07 -0.04 6.97 6.87 2vmiA1 GLN 926 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 2vmiA1 LYS 927 H 0.13 0.20 0.17 -0.55 8.42 8.37 2vmiA1 LYS 927 HA 0.15 0.10 0.90 -0.75 4.32 4.72 2vmiA1 LYS 927 HB2 0.08 -0.01 0.21 -0.04 1.87 2.12 2vmiA1 LYS 927 HB3 0.08 0.03 0.12 -0.04 1.79 1.97 2vmiA1 LYS 927 HG2 0.17 -0.04 0.10 -0.04 1.46 1.65 2vmiA1 LYS 927 HG3 0.23 -0.04 -0.05 -0.04 1.46 1.56 2vmiA1 LYS 927 HD2 0.01 -0.07 0.07 -0.04 1.69 1.67 2vmiA1 LYS 927 HD3 0.01 0.32 0.12 -0.04 1.68 2.09 2vmiA1 LYS 927 HE2 -0.10 0.00 0.02 -0.04 2.99 2.87 2vmiA1 LYS 927 HE3 -0.12 -0.05 0.02 -0.04 2.99 2.80 2vmiA1 ASP 928 H 0.10 0.70 0.35 -0.55 8.40 9.01 2vmiA1 ASP 928 HA 0.06 -0.18 0.29 -0.75 4.63 4.05 2vmiA1 ASP 928 HB2 0.03 0.18 -0.04 -0.04 2.71 2.83 2vmiA1 ASP 928 HB3 0.01 0.22 0.32 -0.04 2.70 3.21 2vmiA1 ALA 929 H 0.10 0.25 -0.43 -0.55 8.40 7.78 2vmiA1 ALA 929 HA 0.07 0.13 0.45 -0.75 4.34 4.24 2vmiA1 ALA 929 HB3 0.07 0.01 -0.26 -0.04 1.41 1.18 2vmiA1 SER 930 H 0.09 0.64 0.02 -0.55 8.46 8.66 2vmiA1 SER 930 HA 0.11 0.09 0.56 -0.75 4.49 4.49 2vmiA1 SER 930 HB2 0.13 -0.02 0.10 -0.04 3.95 4.12 2vmiA1 SER 930 HB3 0.10 0.11 -0.04 -0.04 3.93 4.06 2vmiA1 CYS 931 H 0.09 0.17 0.07 -0.55 8.50 8.28 2vmiA1 CYS 931 HA 0.10 0.24 0.34 -0.75 4.58 4.51 2vmiA1 CYS 931 HB2 0.15 0.13 -0.02 -0.04 2.97 3.18 2vmiA1 CYS 931 HB3 0.08 -0.00 -0.20 -0.04 2.97 2.80 2vmiA1 ASP 932 H 0.12 -0.05 -0.39 -0.55 8.40 7.54 2vmiA1 ASP 932 HA 0.18 0.24 0.71 -0.75 4.63 5.00 2vmiA1 ASP 932 HB2 0.16 -0.08 -0.00 -0.04 2.71 2.74 2vmiA1 ASP 932 HB3 0.11 0.06 0.08 -0.04 2.70 2.90 2vmiA1 GLY 933 H 0.10 0.44 -0.46 -0.55 8.43 7.97 2vmiA1 GLY 933 HA2 0.07 0.07 0.16 -0.51 4.01 3.81 2vmiA1 GLY 933 HA3 0.07 0.11 0.37 -0.51 4.01 4.05 2vmiA1 ASN 934 H 0.08 -0.13 -0.23 -0.55 8.53 7.71 2vmiA1 ASN 934 HA 0.05 0.20 0.57 -0.75 4.76 4.82 2vmiA1 ASN 934 HB2 0.07 -0.15 -0.09 -0.04 2.88 2.68 2vmiA1 ASN 934 HB3 0.05 0.10 0.01 -0.04 2.79 2.91 2vmiA1 ASN 934 HD21 0.06 0.08 -0.08 -0.04 7.03 7.04 2vmiA1 ASN 934 HD22 0.07 -0.10 -0.08 -0.04 7.74 7.60 2vmiA1 THR 935 H 0.04 0.13 0.10 -0.55 8.28 8.00 2vmiA1 THR 935 HA 0.05 0.17 0.61 -0.75 4.39 4.46 2vmiA1 THR 935 HB 0.03 -0.05 0.04 -0.04 4.32 4.29 2vmiA1 THR 935 HG23 0.03 0.07 -0.12 -0.04 1.22 1.16 2vmiA1 ILE 936 H 0.09 0.27 0.03 -0.55 8.25 8.09 2vmiA1 ILE 936 HA 0.10 -0.04 0.37 -0.75 4.18 3.84 2vmiA1 ILE 936 HB 0.16 0.11 -0.07 -0.04 1.89 2.05 2vmiA1 ILE 936 HG12 0.10 -0.03 -0.41 -0.04 1.49 1.10 2vmiA1 ILE 936 HG13 0.10 -0.03 -0.48 -0.04 1.21 0.75 2vmiA1 ILE 936 HG23 0.08 -0.02 -0.38 -0.04 0.93 0.58 2vmiA1 ILE 936 HD13 0.10 0.03 -0.51 -0.04 0.88 0.46 2vmiA1 THR 937 H 0.09 0.13 0.21 -0.55 8.28 8.16 2vmiA1 THR 937 HA 0.14 0.35 0.94 -0.75 4.39 5.06 2vmiA1 THR 937 HB 0.04 0.05 -0.05 -0.04 4.32 4.31 2vmiA1 THR 937 HG23 0.03 0.03 -0.30 -0.04 1.22 0.94 2vmiA1 LEU 938 H 0.14 0.68 0.32 -0.55 8.37 8.97 2vmiA1 LEU 938 HA 0.05 0.32 0.85 -0.75 4.35 4.82 2vmiA1 LEU 938 HB2 0.17 -0.02 -0.11 -0.04 1.64 1.64 2vmiA1 LEU 938 HB3 0.04 0.06 -0.01 -0.04 1.64 1.69 2vmiA1 LEU 938 HG 0.03 -0.12 -0.47 -0.04 1.64 1.04 2vmiA1 LEU 938 HD13 -0.18 0.01 -0.38 -0.04 0.93 0.34 2vmiA1 LEU 938 HD23 -0.02 0.04 -0.26 -0.04 0.89 0.61 2vmiA1 LYS 939 H 0.03 0.26 0.14 -0.55 8.42 8.30 2vmiA1 LYS 939 HA 0.01 0.08 0.48 -0.75 4.32 4.13 2vmiA1 LYS 939 HB2 0.02 0.12 0.04 -0.04 1.87 2.00 2vmiA1 LYS 939 HB3 0.03 0.10 0.09 -0.04 1.79 1.96 2vmiA1 LYS 939 HG2 0.02 0.08 -0.48 -0.04 1.46 1.03 2vmiA1 LYS 939 HG3 0.01 0.07 -0.35 -0.04 1.46 1.15 2vmiA1 LYS 939 HD2 0.00 0.00 -0.17 -0.04 1.69 1.48 2vmiA1 LYS 939 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 2vmiA1 LYS 939 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 2vmiA1 LYS 939 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 2vmiA1 GLY 940 H -0.01 0.66 0.20 -0.55 8.43 8.74 2vmiA1 GLY 940 HA2 -0.01 0.04 0.45 -0.51 4.01 3.98 2vmiA1 GLY 940 HA3 -0.02 0.04 0.28 -0.51 4.01 3.80 2vmiA1 GLU 941 H -0.01 0.13 0.16 -0.55 8.60 8.34 2vmiA1 GLU 941 HA 0.01 0.18 0.53 -0.75 4.29 4.25 2vmiA1 GLU 941 HB2 0.01 -0.00 0.16 -0.04 2.09 2.22 2vmiA1 GLU 941 HB3 0.00 -0.01 0.04 -0.04 1.99 1.99 2vmiA1 GLU 941 HG2 0.01 0.01 0.11 -0.04 2.34 2.43 2vmiA1 GLU 941 HG3 0.02 0.06 0.09 -0.04 2.34 2.46 2vmiA1 ASN 942 H -0.01 0.02 -0.17 -0.55 8.53 7.82 2vmiA1 ASN 942 HA -0.01 0.20 0.58 -0.75 4.76 4.78 2vmiA1 ASN 942 HB2 -0.01 0.04 0.16 -0.04 2.88 3.03 2vmiA1 ASN 942 HB3 -0.02 -0.00 0.07 -0.04 2.79 2.80 2vmiA1 ASN 942 HD21 -0.03 0.03 -0.02 -0.04 7.03 6.97 2vmiA1 ASN 942 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 2vmiA1 GLY 943 H -0.00 0.41 -0.69 -0.55 8.43 7.60 2vmiA1 GLY 943 HA2 -0.00 0.09 0.29 -0.51 4.01 3.88 2vmiA1 GLY 943 HA3 -0.00 0.12 0.69 -0.51 4.01 4.30 2vmiA1 GLU 944 H -0.01 -0.04 -0.50 -0.55 8.60 7.51 2vmiA1 GLU 944 HA -0.01 0.14 0.49 -0.75 4.29 4.16 2vmiA1 GLU 944 HB2 -0.03 -0.04 -0.08 -0.04 2.09 1.90 2vmiA1 GLU 944 HB3 -0.02 0.01 0.07 -0.04 1.99 2.00 2vmiA1 GLU 944 HG2 -0.02 0.05 -0.12 -0.04 2.34 2.21 2vmiA1 GLU 944 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.25 2vmiA1 LYS 945 H -0.02 0.10 0.14 -0.55 8.42 8.08 2vmiA1 LYS 945 HA -0.01 0.21 0.44 -0.75 4.32 4.21 2vmiA1 LYS 945 HB2 -0.02 -0.05 0.02 -0.04 1.87 1.78 2vmiA1 LYS 945 HB3 -0.01 -0.01 -0.05 -0.04 1.79 1.69 2vmiA1 LYS 945 HG2 0.00 0.07 -0.05 -0.04 1.46 1.45 2vmiA1 LYS 945 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.44 2vmiA1 LYS 945 HD2 -0.00 -0.04 -0.06 -0.04 1.69 1.55 2vmiA1 LYS 945 HD3 0.01 -0.05 -0.11 -0.04 1.68 1.49 2vmiA1 LYS 945 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.86 2vmiA1 LYS 945 HE3 0.00 0.06 -0.12 -0.04 2.99 2.89 2vmiA1 VAL 946 H -0.01 0.82 0.36 -0.55 8.24 8.86 2vmiA1 VAL 946 HA -0.15 0.12 0.72 -0.75 4.13 4.07 2vmiA1 VAL 946 HB -0.05 -0.05 0.01 -0.04 2.12 2.00 2vmiA1 VAL 946 HG13 -0.54 0.01 -0.12 -0.04 0.97 0.28 2vmiA1 VAL 946 HG23 -0.10 0.02 -0.10 -0.04 0.95 0.72 2vmiA1 SER 947 H -0.21 0.17 0.07 -0.55 8.46 7.94 2vmiA1 SER 947 HA -0.02 0.30 0.87 -0.75 4.49 4.88 2vmiA1 SER 947 HB2 -0.11 -0.03 -0.02 -0.04 3.95 3.76 2vmiA1 SER 947 HB3 -0.04 0.04 -0.07 -0.04 3.93 3.82 2vmiA1 TYR 948 H 0.11 0.66 0.16 -0.55 8.29 8.67 2vmiA1 TYR 948 HA -0.03 0.10 0.87 -0.75 4.56 4.75 2vmiA1 TYR 948 HB2 0.01 -0.01 -0.03 -0.04 3.06 2.99 2vmiA1 TYR 948 HB3 0.02 0.08 0.03 -0.04 2.98 3.07 2vmiA1 TYR 948 HD2 -0.00 0.03 -0.25 -0.04 7.15 6.89 2vmiA1 TYR 948 HE2 -0.18 0.02 -0.21 -0.04 6.85 6.44 2vmiA1 ASP 949 H 0.01 0.15 0.13 -0.55 8.40 8.15 2vmiA1 ASP 949 HA 0.01 0.13 0.61 -0.75 4.63 4.62 2vmiA1 ASP 949 HB2 -0.03 0.01 0.12 -0.04 2.71 2.77 2vmiA1 ASP 949 HB3 -0.05 -0.04 0.08 -0.04 2.70 2.65 2vmiA1 LYS 950 H 0.03 0.05 0.02 -0.55 8.42 7.98 2vmiA1 LYS 950 HA -0.05 0.25 0.92 -0.75 4.32 4.69 2vmiA1 LYS 950 HB2 -0.27 -0.04 0.03 -0.04 1.87 1.55 2vmiA1 LYS 950 HB3 -0.31 -0.01 0.09 -0.04 1.79 1.51 2vmiA1 LYS 950 HG2 -0.31 -0.10 -0.20 -0.04 1.46 0.81 2vmiA1 LYS 950 HG3 -1.24 0.03 -0.04 -0.04 1.46 0.17 2vmiA1 LYS 950 HD2 -0.17 0.15 -0.01 -0.04 1.69 1.61 2vmiA1 LYS 950 HD3 -0.24 0.03 -0.08 -0.04 1.68 1.35 2vmiA1 LYS 950 HE2 -0.48 -0.01 -0.01 -0.04 2.99 2.44 2vmiA1 LYS 950 HE3 -0.28 -0.09 0.02 -0.04 2.99 2.59 2vmiA1 GLY 951 H 0.06 0.29 0.31 -0.55 8.43 8.55 2vmiA1 GLY 951 HA2 0.14 -0.07 0.43 -0.51 4.01 3.99 2vmiA1 GLY 951 HA3 0.10 0.19 0.75 -0.51 4.01 4.55 2vmiA1 ILE 952 H 0.22 0.51 0.34 -0.55 8.25 8.77 2vmiA1 ILE 952 HA 0.19 0.34 1.00 -0.75 4.18 4.96 2vmiA1 ILE 952 HB 0.23 -0.08 0.14 -0.04 1.89 2.13 2vmiA1 ILE 952 HG12 0.15 -0.18 -0.32 -0.04 1.49 1.10 2vmiA1 ILE 952 HG13 0.13 0.01 -0.13 -0.04 1.21 1.17 2vmiA1 ILE 952 HG23 0.18 0.01 -0.22 -0.04 0.93 0.86 2vmiA1 ILE 952 HD13 0.28 0.05 -0.14 -0.04 0.88 1.02 2vmiA1 GLY 953 H 0.16 0.72 0.32 -0.55 8.43 9.09 2vmiA1 GLY 953 HA2 0.17 0.06 1.03 -0.51 4.01 4.75 2vmiA1 GLY 953 HA3 0.13 0.04 0.45 -0.51 4.01 4.12 2vmiA1 THR 954 H 0.15 0.73 0.41 -0.55 8.28 9.01 2vmiA1 THR 954 HA 0.09 0.23 0.76 -0.75 4.39 4.71 2vmiA1 THR 954 HB 0.10 0.02 -0.21 -0.04 4.32 4.18 2vmiA1 THR 954 HG23 0.23 0.00 -0.15 -0.04 1.22 1.27 2vmiA1 HIS 955 H 0.10 0.24 0.18 -0.55 8.41 8.39 2vmiA1 HIS 955 HA -0.00 0.30 0.99 -0.75 4.63 5.15 2vmiA1 HIS 955 HB2 -0.00 0.03 -0.24 -0.04 3.26 3.01 2vmiA1 HIS 955 HB3 0.04 -0.21 0.03 -0.04 3.20 3.02 2vmiA1 HIS 955 HD2 -0.47 -0.04 -0.19 -0.04 6.97 6.23 2vmiA1 HIS 955 HE1 0.05 0.16 0.02 -0.04 7.75 7.94 2vmiA1 ALA 956 H -0.14 0.54 0.22 -0.55 8.40 8.47 2vmiA1 ALA 956 HA -0.03 0.05 0.42 -0.75 4.34 4.02 2vmiA1 ALA 956 HB3 -0.03 -0.01 -0.15 -0.04 1.41 1.18 2vmiA1 HIS 957 H 0.18 0.09 0.13 -0.55 8.41 8.26 2vmiA1 HIS 957 HA 0.01 0.20 0.56 -0.75 4.63 4.64 2vmiA1 HIS 957 HB2 0.01 -0.06 0.13 -0.04 3.26 3.30 2vmiA1 HIS 957 HB3 0.00 0.04 0.10 -0.04 3.20 3.30 2vmiA1 HIS 957 HD2 -0.02 -0.02 -0.33 -0.04 6.97 6.55 2vmiA1 HIS 957 HE1 0.00 -0.02 -0.10 -0.04 7.75 7.59 2vmiA1 SER 958 H -0.39 0.56 0.35 -0.55 8.46 8.43 2vmiA1 SER 958 HA -0.09 0.24 0.84 -0.75 4.49 4.72 2vmiA1 SER 958 HB2 -0.02 0.11 -0.02 -0.04 3.95 3.98 2vmiA1 SER 958 HB3 -0.05 -0.16 0.02 -0.04 3.93 3.70 2vmiA1 GLU 959 H -0.12 0.27 0.21 -0.55 8.60 8.41 2vmiA1 GLU 959 HA -0.09 0.37 0.99 -0.75 4.29 4.80 2vmiA1 GLU 959 HB2 -0.06 -0.06 0.07 -0.04 2.09 2.01 2vmiA1 GLU 959 HB3 -0.07 0.03 -0.03 -0.04 1.99 1.87 2vmiA1 GLU 959 HG2 -0.07 0.07 -0.05 -0.04 2.34 2.25 2vmiA1 GLU 959 HG3 -0.01 -0.09 -0.41 -0.04 2.34 1.80 2vmiA1 ILE 960 H -0.10 0.71 0.35 -0.55 8.25 8.66 2vmiA1 ILE 960 HA -0.37 0.24 1.15 -0.75 4.18 4.45 2vmiA1 ILE 960 HB -0.14 -0.08 0.12 -0.04 1.89 1.75 2vmiA1 ILE 960 HG12 -0.45 0.05 -0.07 -0.04 1.49 0.97 2vmiA1 ILE 960 HG13 -0.18 -0.10 -0.33 -0.04 1.21 0.57 2vmiA1 ILE 960 HG23 -0.45 0.01 -0.09 -0.04 0.93 0.36 2vmiA1 ILE 960 HD13 -0.11 -0.00 -0.12 -0.04 0.88 0.60 2vmiA1 VAL 961 H -0.26 0.67 0.37 -0.55 8.24 8.46 2vmiA1 VAL 961 HA -0.06 0.29 1.11 -0.75 4.13 4.71 2vmiA1 VAL 961 HB -0.07 -0.05 0.08 -0.04 2.12 2.04 2vmiA1 VAL 961 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.71 2vmiA1 VAL 961 HG23 -0.08 -0.00 -0.24 -0.04 0.95 0.59 2vmiA1 TYR 962 H 0.10 0.88 0.44 -0.55 8.29 9.16 2vmiA1 TYR 962 HA 0.07 0.06 1.08 -0.75 4.56 5.01 2vmiA1 TYR 962 HB2 -0.07 -0.04 0.11 -0.04 3.06 3.02 2vmiA1 TYR 962 HB3 -0.01 0.17 -0.03 -0.04 2.98 3.07 2vmiA1 TYR 962 HD2 -0.03 0.10 -0.16 -0.04 7.15 7.01 2vmiA1 TYR 962 HE2 0.03 0.07 -0.26 -0.04 6.85 6.65 2vmiA1 SER 963 H 0.10 0.19 0.22 -0.55 8.46 8.42 2vmiA1 SER 963 HA 0.05 0.15 0.92 -0.75 4.49 4.86 2vmiA1 SER 963 HB2 0.04 0.00 0.16 -0.04 3.95 4.11 2vmiA1 SER 963 HB3 0.06 0.08 0.16 -0.04 3.93 4.19 2vmiA1 LEU 964 H 0.04 0.77 0.26 -0.55 8.37 8.89 2vmiA1 LEU 964 HA 0.05 0.20 0.69 -0.75 4.35 4.54 2vmiA1 LEU 964 HB2 0.02 0.03 -0.17 -0.04 1.64 1.48 2vmiA1 LEU 964 HB3 0.04 0.01 -0.02 -0.04 1.64 1.62 2vmiA1 LEU 964 HG 0.02 -0.06 -0.42 -0.04 1.64 1.14 2vmiA1 LEU 964 HD13 0.01 -0.02 -0.33 -0.04 0.93 0.55 2vmiA1 LEU 964 HD23 0.00 0.03 -0.21 -0.04 0.89 0.67 2vmiA1 GLU 965 H 0.03 0.05 -0.07 -0.55 8.60 8.06 2vmiA1 GLU 965 HA -0.00 0.01 0.59 -0.75 4.29 4.14 2vmiA1 GLU 965 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 2vmiA1 GLU 965 HB3 0.01 0.03 -0.02 -0.04 1.99 1.98 2vmiA1 GLU 965 HG2 0.00 0.01 0.08 -0.04 2.34 2.39 2vmiA1 GLU 965 HG3 0.01 -0.01 0.11 -0.04 2.34 2.41 2vmiA1 GLY 966 H -0.03 0.10 0.19 -0.55 8.43 8.15 2vmiA1 GLY 966 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 2vmiA1 GLY 966 HA3 0.06 0.13 0.54 -0.51 4.01 4.23 2vmiA1 LEU 967 H 0.02 0.42 -0.26 -0.55 8.37 8.00 2vmiA1 LEU 967 HA 0.37 0.17 0.71 -0.75 4.35 4.84 2vmiA1 LEU 967 HB2 0.12 0.07 -0.02 -0.04 1.64 1.76 2vmiA1 LEU 967 HB3 0.29 -0.07 0.13 -0.04 1.64 1.95 2vmiA1 LEU 967 HG 0.12 0.09 -0.53 -0.04 1.64 1.28 2vmiA1 LEU 967 HD13 0.06 0.00 -0.03 -0.04 0.93 0.93 2vmiA1 LEU 967 HD23 0.23 0.03 -0.02 -0.04 0.89 1.09 2vmiA1 ASP 968 H -0.20 0.05 -0.00 -0.55 8.40 7.70 2vmiA1 ASP 968 HA -0.05 0.17 0.38 -0.75 4.63 4.37 2vmiA1 ASP 968 HB2 -0.15 0.02 0.13 -0.04 2.71 2.68 2vmiA1 ASP 968 HB3 -0.11 0.02 0.12 -0.04 2.70 2.70 2vmiA1 TYR 969 H -0.31 0.00 -0.76 -0.55 8.29 6.67 2vmiA1 TYR 969 HA -0.21 0.04 0.42 -0.75 4.56 4.06 2vmiA1 TYR 969 HB2 -1.17 0.05 -0.14 -0.04 3.06 1.75 2vmiA1 TYR 969 HB3 -0.56 0.02 -0.04 -0.04 2.98 2.37 2vmiA1 TYR 969 HD2 -0.12 0.01 -0.04 -0.04 7.15 6.95 2vmiA1 TYR 969 HE2 -0.03 0.13 -0.01 -0.04 6.85 6.90 2vmiA1 TYR 970 H 0.02 0.31 -0.25 -0.55 8.29 7.81 2vmiA1 TYR 970 HA 0.04 0.10 0.61 -0.75 4.56 4.55 2vmiA1 TYR 970 HB2 0.03 0.06 -0.00 -0.04 3.06 3.11 2vmiA1 TYR 970 HB3 0.03 -0.04 0.01 -0.04 2.98 2.94 2vmiA1 TYR 970 HD2 0.06 0.04 -0.04 -0.04 7.15 7.18 2vmiA1 TYR 970 HE2 0.04 0.10 -0.18 -0.04 6.85 6.77 2vmiA1 ASP 971 H 0.11 0.34 0.21 -0.55 8.40 8.52 2vmiA1 ASP 971 HA -0.17 0.10 0.67 -0.75 4.63 4.48 2vmiA1 ASP 971 HB2 -0.01 0.05 0.15 -0.04 2.71 2.86 2vmiA1 ASP 971 HB3 -0.77 -0.05 -0.00 -0.04 2.70 1.84 2vmiA1 TYR 972 H 0.12 0.55 0.16 -0.55 8.29 8.57 2vmiA1 TYR 972 HA 0.05 0.29 1.09 -0.75 4.56 5.24 2vmiA1 TYR 972 HB2 0.00 -0.08 -0.03 -0.04 3.06 2.91 2vmiA1 TYR 972 HB3 -0.03 0.06 -0.15 -0.04 2.98 2.82 2vmiA1 TYR 972 HD2 0.02 -0.01 -0.33 -0.04 7.15 6.78 2vmiA1 TYR 972 HE2 0.02 0.01 -0.09 -0.04 6.85 6.74 2vmiA1 PHE 973 H 0.24 0.59 0.27 -0.55 8.34 8.89 2vmiA1 PHE 973 HA -0.05 0.26 0.94 -0.75 4.62 5.02 2vmiA1 PHE 973 HB2 -0.04 0.00 0.02 -0.04 3.15 3.10 2vmiA1 PHE 973 HB3 -0.02 -0.01 0.08 -0.04 3.06 3.06 2vmiA1 PHE 973 HD2 -0.09 0.04 -0.16 -0.04 7.28 7.02 2vmiA1 PHE 973 HE2 -0.10 -0.08 -0.18 -0.04 7.38 6.98 2vmiA1 PHE 973 HZ -0.13 -0.05 -0.17 -0.04 7.32 6.94 2vmiA1 GLU 974 H -0.40 0.73 0.29 -0.55 8.60 8.68 2vmiA1 GLU 974 HA -0.65 0.41 1.02 -0.75 4.29 4.32 2vmiA1 GLU 974 HB2 -0.18 -0.02 0.01 -0.04 2.09 1.86 2vmiA1 GLU 974 HB3 -0.25 0.02 0.01 -0.04 1.99 1.73 2vmiA1 GLU 974 HG2 -0.24 0.07 -0.02 -0.04 2.34 2.12 2vmiA1 GLU 974 HG3 -0.08 -0.13 -0.48 -0.04 2.34 1.61 2vmiA1 THR 975 H -0.82 0.55 0.33 -0.55 8.28 7.80 2vmiA1 THR 975 HA -0.22 0.19 0.30 -0.75 4.39 3.91 2vmiA1 THR 975 HB -0.39 -0.03 -0.17 -0.04 4.32 3.69 2vmiA1 THR 975 HG23 -0.26 -0.02 -0.28 -0.04 1.22 0.63 2vmiA1 PHE 976 H 0.04 0.66 0.25 -0.55 8.34 8.74 2vmiA1 PHE 976 HA -0.17 0.34 1.02 -0.75 4.62 5.06 2vmiA1 PHE 976 HB2 -0.42 -0.10 0.08 -0.04 3.15 2.67 2vmiA1 PHE 976 HB3 -0.12 0.03 -0.01 -0.04 3.06 2.92 2vmiA1 PHE 976 HD2 0.06 0.08 -0.19 -0.04 7.28 7.20 2vmiA1 PHE 976 HE2 0.06 0.01 -0.11 -0.04 7.38 7.29 2vmiA1 PHE 976 HZ -0.11 -0.00 -0.08 -0.04 7.32 7.08 2vmiA1 VAL 977 H -0.16 0.65 0.37 -0.55 8.24 8.55 2vmiA1 VAL 977 HA -0.64 0.31 1.06 -0.75 4.13 4.10 2vmiA1 VAL 977 HB -2.57 -0.02 0.02 -0.04 2.12 -0.50 2vmiA1 VAL 977 HG13 -0.56 -0.02 -0.28 -0.04 0.97 0.07 2vmiA1 VAL 977 HG23 -0.31 0.02 -0.08 -0.04 0.95 0.54 2vmiA1 GLY 978 H -0.44 0.43 0.29 -0.55 8.43 8.17 2vmiA1 GLY 978 HA2 0.06 0.10 0.20 -0.51 4.01 3.85 2vmiA1 GLY 978 HA3 -0.02 0.13 0.57 -0.51 4.01 4.19 2vmiA1 VAL 979 H 0.10 0.29 0.09 -0.55 8.24 8.17 2vmiA1 VAL 979 HA 0.08 0.11 0.72 -0.75 4.13 4.29 2vmiA1 VAL 979 HB 0.03 0.13 0.01 -0.04 2.12 2.25 2vmiA1 VAL 979 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.83 2vmiA1 VAL 979 HG23 0.03 -0.03 -0.21 -0.04 0.95 0.70 2vmiA1 ASP 980 H 0.08 0.53 0.33 -0.55 8.40 8.79 2vmiA1 ASP 980 HA 0.06 0.27 0.71 -0.75 4.63 4.91 2vmiA1 ASP 980 HB2 0.10 -0.05 0.02 -0.04 2.71 2.74 2vmiA1 ASP 980 HB3 0.13 -0.03 0.13 -0.04 2.70 2.88 2vmiA1 GLN 981 H 0.04 0.47 0.19 -0.55 8.47 8.63 2vmiA1 GLN 981 HA 0.00 0.22 0.41 -0.75 4.36 4.24 2vmiA1 GLN 981 HB2 0.02 -0.12 -0.08 -0.04 2.15 1.93 2vmiA1 GLN 981 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 2vmiA1 GLN 981 HG2 0.03 0.04 -0.16 -0.04 2.40 2.27 2vmiA1 GLN 981 HG3 0.02 -0.05 -0.42 -0.04 2.39 1.90 2vmiA1 GLN 981 HE21 0.01 0.50 0.17 -0.04 6.97 7.61 2vmiA1 GLN 981 HE22 0.02 0.25 -0.06 -0.04 7.69 7.86 2vmiA1 GLU 982 H 0.03 -0.07 -0.47 -0.55 8.60 7.55 2vmiA1 GLU 982 HA 0.01 0.09 0.38 -0.75 4.29 4.01 2vmiA1 GLU 982 HB2 0.03 0.03 0.05 -0.04 2.09 2.16 2vmiA1 GLU 982 HB3 0.06 -0.06 0.01 -0.04 1.99 1.95 2vmiA1 GLU 982 HG2 0.07 0.08 -0.05 -0.04 2.34 2.40 2vmiA1 GLU 982 HG3 0.02 0.05 0.00 -0.04 2.34 2.37 2vmiA1 ALA 984 HA -0.02 -0.12 0.31 -0.75 4.34 3.76 2vmiA1 ALA 984 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 2vmiA1 GLY 985 H -0.02 0.10 0.12 -0.55 8.43 8.09 2vmiA1 GLY 985 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.80 2vmiA1 GLY 985 HA3 -0.02 0.12 0.48 -0.51 4.01 4.08 2vmiA1 THR 986 H -0.04 0.09 -0.25 -0.55 8.28 7.53 2vmiA1 THR 986 HA -0.03 0.22 0.75 -0.75 4.39 4.57 2vmiA1 THR 986 HB -0.06 -0.13 0.10 -0.04 4.32 4.19 2vmiA1 THR 986 HG23 -0.07 0.08 -0.14 -0.04 1.22 1.04 2vmiA1 VAL 987 H -0.03 0.12 0.09 -0.55 8.24 7.87 2vmiA1 VAL 987 HA -0.02 0.15 0.44 -0.75 4.13 3.95 2vmiA1 VAL 987 HB -0.01 -0.01 0.08 -0.04 2.12 2.13 2vmiA1 VAL 987 HG13 -0.01 0.03 -0.13 -0.04 0.97 0.81 2vmiA1 VAL 987 HG23 -0.01 0.00 0.06 -0.04 0.95 0.96 2vmiA1 ALA 988 H -0.05 -0.06 -0.55 -0.55 8.40 7.21 2vmiA1 ALA 988 HA -0.05 0.05 0.12 -0.75 4.34 3.71 2vmiA1 ALA 988 HB3 -0.06 -0.01 -0.00 -0.04 1.41 1.30 2vmiA1 SER 989 H -0.04 0.17 -0.01 -0.55 8.46 8.03 2vmiA1 SER 989 HA -0.01 0.08 0.71 -0.75 4.49 4.51 2vmiA1 SER 989 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 2vmiA1 SER 989 HB3 -0.01 0.14 -0.09 -0.04 3.93 3.93 2vmiA1 ILE 990 H -0.02 0.35 0.19 -0.55 8.25 8.22 2vmiA1 ILE 990 HA -0.08 0.15 0.91 -0.75 4.18 4.41 2vmiA1 ILE 990 HB -0.31 0.04 0.04 -0.04 1.89 1.62 2vmiA1 ILE 990 HG12 -0.03 -0.00 -0.17 -0.04 1.49 1.25 2vmiA1 ILE 990 HG13 -0.10 0.01 -0.42 -0.04 1.21 0.66 2vmiA1 ILE 990 HG23 -0.13 -0.03 -0.35 -0.04 0.93 0.38 2vmiA1 ILE 990 HD13 -0.16 -0.01 -0.37 -0.04 0.88 0.30 2vmiA1 SER 991 H -0.14 0.33 0.22 -0.55 8.46 8.33 2vmiA1 SER 991 HA 0.04 0.37 0.55 -0.75 4.49 4.70 2vmiA1 SER 991 HB2 0.03 -0.02 0.01 -0.04 3.95 3.93 2vmiA1 SER 991 HB3 0.01 0.04 -0.33 -0.04 3.93 3.60 2vmiA1 PHE 992 H 0.29 0.22 0.18 -0.55 8.34 8.48 2vmiA1 PHE 992 HA 0.10 0.38 1.06 -0.75 4.62 5.41 2vmiA1 PHE 992 HB2 0.25 -0.05 0.08 -0.04 3.15 3.39 2vmiA1 PHE 992 HB3 0.23 0.05 -0.08 -0.04 3.06 3.23 2vmiA1 PHE 992 HD2 -0.15 0.04 -0.13 -0.04 7.28 7.00 2vmiA1 PHE 992 HE2 -0.57 -0.00 -0.30 -0.04 7.38 6.47 2vmiA1 PHE 992 HZ -0.24 0.09 -0.00 -0.04 7.32 7.12 2vmiA1 GLU 993 H 0.26 0.69 0.37 -0.55 8.60 9.37 2vmiA1 GLU 993 HA 0.18 0.36 0.91 -0.75 4.29 4.98 2vmiA1 GLU 993 HB2 0.27 -0.07 0.04 -0.04 2.09 2.29 2vmiA1 GLU 993 HB3 -0.01 0.05 0.06 -0.04 1.99 2.04 2vmiA1 GLU 993 HG2 0.02 0.07 0.07 -0.04 2.34 2.46 2vmiA1 GLU 993 HG3 0.10 -0.13 -0.43 -0.04 2.34 1.83 2vmiA1 VAL 994 H 0.11 0.51 0.37 -0.55 8.24 8.67 2vmiA1 VAL 994 HA 0.22 0.34 1.11 -0.75 4.13 5.04 2vmiA1 VAL 994 HB 0.24 -0.08 0.07 -0.04 2.12 2.30 2vmiA1 VAL 994 HG13 0.14 0.01 -0.14 -0.04 0.97 0.95 2vmiA1 VAL 994 HG23 0.33 -0.01 -0.22 -0.04 0.95 1.00 2vmiA1 TYR 995 H 0.27 0.74 0.38 -0.55 8.29 9.12 2vmiA1 TYR 995 HA 0.06 0.19 0.99 -0.75 4.56 5.05 2vmiA1 TYR 995 HB2 0.02 -0.09 0.03 -0.04 3.06 2.99 2vmiA1 TYR 995 HB3 0.03 0.19 -0.18 -0.04 2.98 2.98 2vmiA1 TYR 995 HD2 0.05 0.04 -0.42 -0.04 7.15 6.77 2vmiA1 TYR 995 HE2 0.05 -0.01 -0.17 -0.04 6.85 6.67 2vmiA1 LEU 996 H 0.10 0.62 0.21 -0.55 8.37 8.76 2vmiA1 LEU 996 HA 0.06 0.27 1.01 -0.75 4.35 4.93 2vmiA1 LEU 996 HB2 0.05 0.02 0.10 -0.04 1.64 1.78 2vmiA1 LEU 996 HB3 0.04 -0.01 0.02 -0.04 1.64 1.65 2vmiA1 LEU 996 HG 0.06 -0.08 -0.30 -0.04 1.64 1.27 2vmiA1 LEU 996 HD13 0.07 0.03 -0.13 -0.04 0.93 0.86 2vmiA1 LEU 996 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 2vmiA1 ASP 997 H 0.05 0.46 0.28 -0.55 8.40 8.63 2vmiA1 ASP 997 HA 0.03 -0.01 0.32 -0.75 4.63 4.22 2vmiA1 ASP 997 HB2 0.04 0.19 0.19 -0.04 2.71 3.08 2vmiA1 ASP 997 HB3 0.03 -0.01 0.25 -0.04 2.70 2.93 2vmiA1 ASN 998 H 0.05 0.15 0.14 -0.55 8.53 8.32 2vmiA1 ASN 998 HA 0.07 0.19 0.63 -0.75 4.76 4.90 2vmiA1 ASN 998 HB2 0.04 0.02 0.13 -0.04 2.88 3.03 2vmiA1 ASN 998 HB3 0.03 0.01 0.15 -0.04 2.79 2.94 2vmiA1 ASN 998 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 2vmiA1 ASN 998 HD22 0.02 0.04 0.03 -0.04 7.74 7.78 2vmiA1 GLU 999 H 0.13 0.48 -0.36 -0.55 8.60 8.31 2vmiA1 GLU 999 HA 0.16 0.11 0.53 -0.75 4.29 4.34 2vmiA1 GLU 999 HB2 0.05 0.02 0.14 -0.04 2.09 2.25 2vmiA1 GLU 999 HB3 0.06 -0.00 -0.12 -0.04 1.99 1.89 2vmiA1 GLU 999 HG2 0.05 0.06 0.04 -0.04 2.34 2.46 2vmiA1 GLU 999 HG3 0.03 0.05 -0.26 -0.04 2.34 2.13 2vmiA1 LYS 1000 H 0.02 0.13 0.11 -0.55 8.42 8.12 2vmiA1 LYS 1000 HA -0.75 0.11 0.71 -0.75 4.32 3.64 2vmiA1 LYS 1000 HB2 -0.39 -0.03 0.08 -0.04 1.87 1.50 2vmiA1 LYS 1000 HB3 -0.15 0.01 0.09 -0.04 1.79 1.70 2vmiA1 LYS 1000 HG2 -0.22 -0.03 -0.22 -0.04 1.46 0.96 2vmiA1 LYS 1000 HG3 -0.64 0.05 0.11 -0.04 1.46 0.93 2vmiA1 LYS 1000 HD2 -0.14 0.03 0.02 -0.04 1.69 1.56 2vmiA1 LYS 1000 HD3 -0.16 -0.04 -0.02 -0.04 1.68 1.42 2vmiA1 LYS 1000 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.86 2vmiA1 LYS 1000 HE3 -0.09 0.01 -0.10 -0.04 2.99 2.77 2vmiA1 VAL 1001 H -0.14 0.68 0.50 -0.55 8.24 8.73 2vmiA1 VAL 1001 HA 0.00 0.20 0.94 -0.75 4.13 4.52 2vmiA1 VAL 1001 HB 0.07 -0.01 0.09 -0.04 2.12 2.24 2vmiA1 VAL 1001 HG13 0.03 0.04 -0.12 -0.04 0.97 0.88 2vmiA1 VAL 1001 HG23 0.09 -0.01 -0.23 -0.04 0.95 0.76 2vmiA1 PHE 1002 H 0.02 0.29 0.33 -0.55 8.34 8.42 2vmiA1 PHE 1002 HA -0.02 0.19 0.69 -0.75 4.62 4.72 2vmiA1 PHE 1002 HB2 0.01 0.10 -0.14 -0.04 3.15 3.08 2vmiA1 PHE 1002 HB3 0.05 -0.13 0.02 -0.04 3.06 2.96 2vmiA1 PHE 1002 HD2 0.03 -0.02 -0.19 -0.04 7.28 7.06 2vmiA1 PHE 1002 HE2 -0.00 0.02 -0.11 -0.04 7.38 7.25 2vmiA1 PHE 1002 HZ -0.05 0.03 -0.15 -0.04 7.32 7.11 2vmiA1 ASP 1003 H -0.75 0.31 0.08 -0.55 8.40 7.50 2vmiA1 ASP 1003 HA -0.17 0.30 0.75 -0.75 4.63 4.76 2vmiA1 ASP 1003 HB2 -0.14 0.02 -0.05 -0.04 2.71 2.51 2vmiA1 ASP 1003 HB3 -0.19 0.04 0.11 -0.04 2.70 2.62 2vmiA1 SER 1004 H -0.05 0.51 0.28 -0.55 8.46 8.65 2vmiA1 SER 1004 HA -0.26 0.09 0.48 -0.75 4.49 4.05 2vmiA1 SER 1004 HB2 0.15 0.12 0.07 -0.04 3.95 4.25 2vmiA1 SER 1004 HB3 0.34 -0.07 0.11 -0.04 3.93 4.27 2vmiA1 GLY 1005 H -0.07 -0.08 -0.31 -0.55 8.43 7.43 2vmiA1 GLY 1005 HA2 -0.01 -0.05 0.27 -0.51 4.01 3.70 2vmiA1 GLY 1005 HA3 -0.02 0.14 0.57 -0.51 4.01 4.19 2vmiA1 LEU 1006 H 0.01 0.09 0.06 -0.55 8.37 7.98 2vmiA1 LEU 1006 HA 0.02 0.13 0.07 -0.75 4.35 3.81 2vmiA1 LEU 1006 HB2 0.01 -0.06 0.05 -0.04 1.64 1.60 2vmiA1 LEU 1006 HB3 0.01 0.01 0.10 -0.04 1.64 1.72 2vmiA1 LEU 1006 HG 0.01 0.12 -0.07 -0.04 1.64 1.65 2vmiA1 LEU 1006 HD13 0.00 0.03 0.02 -0.04 0.93 0.94 2vmiA1 LEU 1006 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 2vmiA1 THR 1008 HA 0.01 0.17 0.29 -0.75 4.39 4.09 2vmiA1 THR 1008 HB 0.00 0.01 0.18 -0.04 4.32 4.47 2vmiA1 THR 1008 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 2vmiA1 GLY 1009 H -0.00 0.27 0.14 -0.55 8.43 8.29 2vmiA1 GLY 1009 HA2 -0.00 0.06 0.34 -0.51 4.01 3.90 2vmiA1 GLY 1009 HA3 -0.01 -0.06 0.37 -0.51 4.01 3.79 2vmiA1 ASP 1010 H 0.01 0.06 -0.30 -0.55 8.40 7.62 2vmiA1 ASP 1010 HA 0.01 0.23 0.82 -0.75 4.63 4.93 2vmiA1 ASP 1010 HB2 0.00 -0.01 0.02 -0.04 2.71 2.68 2vmiA1 ASP 1010 HB3 0.00 0.01 0.15 -0.04 2.70 2.82 2vmiA1 THR 1011 H 0.02 0.45 -0.26 -0.55 8.28 7.95 2vmiA1 THR 1011 HA 0.02 -0.01 0.56 -0.75 4.39 4.22 2vmiA1 THR 1011 HB 0.04 0.03 0.09 -0.04 4.32 4.44 2vmiA1 THR 1011 HG23 0.04 0.06 -0.05 -0.04 1.22 1.22 2vmiA1 THR 1012 H 0.03 0.05 0.19 -0.55 8.28 7.99 2vmiA1 THR 1012 HA 0.03 0.08 0.27 -0.75 4.39 4.01 2vmiA1 THR 1012 HB 0.04 -0.05 0.11 -0.04 4.32 4.37 2vmiA1 THR 1012 HG23 0.04 0.05 -0.15 -0.04 1.22 1.11 2vmiA1 GLN 1013 H 0.04 0.66 0.31 -0.55 8.47 8.94 2vmiA1 GLN 1013 HA 0.03 0.15 0.56 -0.75 4.36 4.35 2vmiA1 GLN 1013 HB2 0.10 -0.05 0.00 -0.04 2.15 2.16 2vmiA1 GLN 1013 HB3 0.05 -0.11 0.05 -0.04 2.02 1.98 2vmiA1 GLN 1013 HG2 0.06 0.11 0.05 -0.04 2.40 2.59 2vmiA1 GLN 1013 HG3 0.20 -0.03 -0.29 -0.04 2.39 2.22 2vmiA1 GLN 1013 HE21 -0.24 -0.03 -0.10 -0.04 6.97 6.55 2vmiA1 GLN 1013 HE22 -0.02 -0.05 -0.06 -0.04 7.69 7.52 2vmiA1 LYS 1014 H 0.01 0.47 0.40 -0.55 8.42 8.75 2vmiA1 LYS 1014 HA 0.11 0.19 0.98 -0.75 4.32 4.83 2vmiA1 LYS 1014 HB2 0.11 -0.09 0.09 -0.04 1.87 1.94 2vmiA1 LYS 1014 HB3 0.18 0.02 0.07 -0.04 1.79 2.02 2vmiA1 LYS 1014 HG2 0.09 0.03 -0.03 -0.04 1.46 1.50 2vmiA1 LYS 1014 HG3 0.08 0.14 -0.15 -0.04 1.46 1.49 2vmiA1 LYS 1014 HD2 0.16 -0.13 0.04 -0.04 1.69 1.72 2vmiA1 LYS 1014 HD3 0.12 -0.04 0.05 -0.04 1.68 1.77 2vmiA1 LYS 1014 HE2 0.07 0.04 -0.02 -0.04 2.99 3.03 2vmiA1 LYS 1014 HE3 0.04 0.34 0.11 -0.04 2.99 3.44 2vmiA1 HIS 1015 H 0.08 0.20 0.19 -0.55 8.41 8.33 2vmiA1 HIS 1015 HA -0.61 0.20 1.06 -0.75 4.63 4.53 2vmiA1 HIS 1015 HB2 -0.32 -0.02 0.02 -0.04 3.26 2.90 2vmiA1 HIS 1015 HB3 -0.19 -0.01 0.11 -0.04 3.20 3.06 2vmiA1 HIS 1015 HD2 -0.23 -0.03 -0.22 -0.04 6.97 6.45 2vmiA1 HIS 1015 HE1 -0.44 -0.04 -0.11 -0.04 7.75 7.11 2vmiA1 VAL 1016 H -1.00 0.84 0.39 -0.55 8.24 7.92 2vmiA1 VAL 1016 HA -0.55 0.14 0.80 -0.75 4.13 3.76 2vmiA1 VAL 1016 HB -0.74 -0.07 0.10 -0.04 2.12 1.37 2vmiA1 VAL 1016 HG13 -0.39 0.01 -0.20 -0.04 0.97 0.35 2vmiA1 VAL 1016 HG23 -1.42 0.01 -0.24 -0.04 0.95 -0.74 2vmiA1 LYS 1017 H -0.24 0.28 0.00 -0.55 8.42 7.91 2vmiA1 LYS 1017 HA -0.28 0.25 0.70 -0.75 4.32 4.24 2vmiA1 LYS 1017 HB2 -0.22 0.02 -0.07 -0.04 1.87 1.55 2vmiA1 LYS 1017 HB3 -0.15 -0.02 0.09 -0.04 1.79 1.67 2vmiA1 LYS 1017 HG2 -0.36 0.00 -0.19 -0.04 1.46 0.88 2vmiA1 LYS 1017 HG3 -0.36 -0.00 -0.07 -0.04 1.46 0.99 2vmiA1 LYS 1017 HD2 -0.21 -0.01 -0.05 -0.04 1.69 1.38 2vmiA1 LYS 1017 HD3 -0.22 -0.01 -0.04 -0.04 1.68 1.38 2vmiA1 LYS 1017 HE2 -1.06 0.01 -0.08 -0.04 2.99 1.81 2vmiA1 LYS 1017 HE3 -1.11 -0.02 -0.08 -0.04 2.99 1.73 2vmiA1 VAL 1018 H 0.03 0.60 0.24 -0.55 8.24 8.56 2vmiA1 VAL 1018 HA 0.13 0.23 0.94 -0.75 4.13 4.67 2vmiA1 VAL 1018 HB 0.11 0.10 0.04 -0.04 2.12 2.34 2vmiA1 VAL 1018 HG13 0.09 -0.03 -0.19 -0.04 0.97 0.79 2vmiA1 VAL 1018 HG23 0.19 -0.01 -0.09 -0.04 0.95 1.00 2vmiA1 PRO 1019 HA -0.16 0.29 0.73 -0.51 4.44 4.79 2vmiA1 PRO 1019 HB2 -0.05 -0.01 0.08 -0.04 2.28 2.25 2vmiA1 PRO 1019 HB3 0.01 0.02 0.13 -0.04 2.02 2.15 2vmiA1 PRO 1019 HG2 0.04 0.04 0.15 -0.04 2.03 2.22 2vmiA1 PRO 1019 HG3 0.07 0.04 0.12 -0.04 2.03 2.22 2vmiA1 PRO 1019 HD2 0.10 0.09 0.25 -0.04 3.68 4.08 2vmiA1 PRO 1019 HD3 0.15 0.18 0.25 -0.04 3.65 4.19 2vmiA1 ILE 1020 H -0.12 0.56 0.21 -0.55 8.25 8.35 2vmiA1 ILE 1020 HA 0.01 0.21 0.85 -0.75 4.18 4.50 2vmiA1 ILE 1020 HB 0.02 -0.05 -0.01 -0.04 1.89 1.81 2vmiA1 ILE 1020 HG12 -0.01 0.03 -0.53 -0.04 1.49 0.95 2vmiA1 ILE 1020 HG13 0.03 0.09 -0.25 -0.04 1.21 1.04 2vmiA1 ILE 1020 HG23 0.08 0.00 -0.26 -0.04 0.93 0.71 2vmiA1 ILE 1020 HD13 0.11 -0.04 -0.35 -0.04 0.88 0.56 2vmiA1 ALA 1021 H -0.09 0.07 0.01 -0.55 8.40 7.85 2vmiA1 ALA 1021 HA -0.05 0.04 0.45 -0.75 4.34 4.04 2vmiA1 ALA 1021 HB3 -0.06 0.01 0.09 -0.04 1.41 1.41 2vmiA1 GLY 1022 H -0.03 0.15 0.22 -0.55 8.43 8.22 2vmiA1 GLY 1022 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 2vmiA1 GLY 1022 HA3 -0.01 0.05 0.32 -0.51 4.01 3.86 2vmiA1 LYS 1023 H -0.01 0.49 -0.20 -0.55 8.42 8.15 2vmiA1 LYS 1023 HA 0.01 0.09 0.84 -0.75 4.32 4.50 2vmiA1 LYS 1023 HB2 0.01 0.11 -0.00 -0.04 1.87 1.95 2vmiA1 LYS 1023 HB3 0.02 -0.20 0.02 -0.04 1.79 1.59 2vmiA1 LYS 1023 HG2 0.00 0.26 -0.46 -0.04 1.46 1.23 2vmiA1 LYS 1023 HG3 0.02 0.01 -0.11 -0.04 1.46 1.34 2vmiA1 LYS 1023 HD2 0.02 -0.09 -0.18 -0.04 1.69 1.41 2vmiA1 LYS 1023 HD3 0.01 0.06 -0.32 -0.04 1.68 1.39 2vmiA1 LYS 1023 HE2 0.01 0.18 -0.11 -0.04 2.99 3.03 2vmiA1 LYS 1023 HE3 0.02 -0.00 -0.09 -0.04 2.99 2.88 2vmiA1 ASN 1024 H 0.01 0.07 0.19 -0.55 8.53 8.26 2vmiA1 ASN 1024 HA 0.01 0.23 0.85 -0.75 4.76 5.09 2vmiA1 ASN 1024 HB2 0.01 0.00 0.06 -0.04 2.88 2.91 2vmiA1 ASN 1024 HB3 0.01 -0.04 0.09 -0.04 2.79 2.80 2vmiA1 ASN 1024 HD21 -0.00 0.06 -0.02 -0.04 7.03 7.03 2vmiA1 ASN 1024 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 2vmiA1 THR 1025 H 0.02 0.07 0.15 -0.55 8.28 7.97 2vmiA1 THR 1025 HA 0.03 0.30 1.11 -0.75 4.39 5.08 2vmiA1 THR 1025 HB 0.02 -0.09 0.07 -0.04 4.32 4.28 2vmiA1 THR 1025 HG23 0.01 0.02 -0.19 -0.04 1.22 1.02 2vmiA1 LEU 1026 H 0.04 0.75 0.33 -0.55 8.37 8.95 2vmiA1 LEU 1026 HA -0.01 0.31 1.03 -0.75 4.35 4.92 2vmiA1 LEU 1026 HB2 -0.11 0.01 -0.03 -0.04 1.64 1.47 2vmiA1 LEU 1026 HB3 -0.05 -0.02 0.12 -0.04 1.64 1.66 2vmiA1 LEU 1026 HG -0.28 -0.03 -0.31 -0.04 1.64 0.98 2vmiA1 LEU 1026 HD13 -0.36 0.04 -0.05 -0.04 0.93 0.53 2vmiA1 LEU 1026 HD23 -0.84 -0.01 -0.13 -0.04 0.89 -0.12 2vmiA1 LYS 1027 H 0.06 0.70 0.32 -0.55 8.42 8.94 2vmiA1 LYS 1027 HA 0.01 0.32 1.16 -0.75 4.32 5.05 2vmiA1 LYS 1027 HB2 -0.01 -0.02 -0.13 -0.04 1.87 1.67 2vmiA1 LYS 1027 HB3 0.08 -0.02 0.03 -0.04 1.79 1.84 2vmiA1 LYS 1027 HG2 0.03 -0.03 -0.41 -0.04 1.46 1.00 2vmiA1 LYS 1027 HG3 -0.05 0.03 -0.16 -0.04 1.46 1.24 2vmiA1 LYS 1027 HD2 -0.12 0.00 -0.15 -0.04 1.69 1.38 2vmiA1 LYS 1027 HD3 -0.35 -0.01 -0.16 -0.04 1.68 1.12 2vmiA1 LYS 1027 HE2 -0.12 -0.01 -0.15 -0.04 2.99 2.67 2vmiA1 LYS 1027 HE3 -0.09 -0.02 -0.17 -0.04 2.99 2.67 2vmiA1 LEU 1028 H -0.02 0.77 0.38 -0.55 8.37 8.96 2vmiA1 LEU 1028 HA 0.14 0.21 1.01 -0.75 4.35 4.95 2vmiA1 LEU 1028 HB2 -0.14 -0.07 0.13 -0.04 1.64 1.51 2vmiA1 LEU 1028 HB3 -0.19 0.02 0.00 -0.04 1.64 1.42 2vmiA1 LEU 1028 HG -0.12 0.05 -0.09 -0.04 1.64 1.45 2vmiA1 LEU 1028 HD13 -0.80 -0.01 -0.09 -0.04 0.93 -0.01 2vmiA1 LEU 1028 HD23 -0.26 0.01 -0.19 -0.04 0.89 0.41 2vmiA1 VAL 1029 H 0.28 0.77 0.39 -0.55 8.24 9.13 2vmiA1 VAL 1029 HA -0.00 0.39 1.10 -0.75 4.13 4.86 2vmiA1 VAL 1029 HB 0.21 -0.10 0.09 -0.04 2.12 2.28 2vmiA1 VAL 1029 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 2vmiA1 VAL 1029 HG23 0.11 0.00 -0.26 -0.04 0.95 0.76 2vmiA1 VAL 1030 H -0.13 0.63 0.28 -0.55 8.24 8.47 2vmiA1 VAL 1030 HA -0.30 0.36 1.08 -0.75 4.13 4.52 2vmiA1 VAL 1030 HB -0.14 -0.10 0.07 -0.04 2.12 1.90 2vmiA1 VAL 1030 HG13 -0.50 0.02 -0.09 -0.04 0.97 0.35 2vmiA1 VAL 1030 HG23 -0.05 0.01 -0.21 -0.04 0.95 0.66 2vmiA1 LYS 1031 H -0.15 0.68 0.28 -0.55 8.42 8.67 2vmiA1 LYS 1031 HA 0.06 0.14 0.84 -0.75 4.32 4.62 2vmiA1 LYS 1031 HB2 -0.00 -0.01 0.02 -0.04 1.87 1.83 2vmiA1 LYS 1031 HB3 0.06 -0.08 0.06 -0.04 1.79 1.78 2vmiA1 LYS 1031 HG2 0.17 0.05 -0.08 -0.04 1.46 1.56 2vmiA1 LYS 1031 HG3 0.04 0.01 -0.20 -0.04 1.46 1.27 2vmiA1 LYS 1031 HD2 0.07 0.01 -0.12 -0.04 1.69 1.61 2vmiA1 LYS 1031 HD3 0.07 -0.02 -0.07 -0.04 1.68 1.62 2vmiA1 LYS 1031 HE2 0.12 0.01 -0.07 -0.04 2.99 3.02 2vmiA1 LYS 1031 HE3 0.16 0.01 -0.10 -0.04 2.99 3.01 2vmiA1 ASP 1032 H 0.07 0.15 0.12 -0.55 8.40 8.19 2vmiA1 ASP 1032 HA -0.02 0.28 0.35 -0.75 4.63 4.48 2vmiA1 ASP 1032 HB2 0.04 0.13 -0.19 -0.04 2.71 2.65 2vmiA1 ASP 1032 HB3 0.07 -0.04 -0.03 -0.04 2.70 2.66 2vmiA1 GLY 1033 H -0.01 -0.01 -0.36 -0.55 8.43 7.50 2vmiA1 GLY 1033 HA2 -0.01 -0.02 0.08 -0.51 4.01 3.55 2vmiA1 GLY 1033 HA3 -0.01 0.20 0.10 -0.51 4.01 3.79 2vmiA1 GLY 1034 H 0.01 -0.06 -0.59 -0.55 8.43 7.24 2vmiA1 GLY 1034 HA2 0.01 -0.04 0.18 -0.51 4.01 3.66 2vmiA1 GLY 1034 HA3 0.01 0.13 0.35 -0.51 4.01 3.99 2vmiA1 ASP 1035 H 0.01 0.28 -0.27 -0.55 8.40 7.87 2vmiA1 ASP 1035 HA 0.01 0.22 1.04 -0.75 4.63 5.14 2vmiA1 ASP 1035 HB2 0.00 -0.04 0.02 -0.04 2.71 2.65 2vmiA1 ASP 1035 HB3 0.00 0.04 -0.06 -0.04 2.70 2.64 2vmiA1 SER 1036 H 0.01 0.34 0.24 -0.55 8.46 8.50 2vmiA1 SER 1036 HA 0.02 0.15 0.40 -0.75 4.49 4.32 2vmiA1 SER 1036 HB2 0.03 -0.03 0.19 -0.04 3.95 4.10 2vmiA1 SER 1036 HB3 0.02 0.11 0.04 -0.04 3.93 4.06 2vmiA1 ILE 1037 H 0.05 0.17 0.11 -0.55 8.25 8.03 2vmiA1 ILE 1037 HA 0.07 0.20 0.63 -0.75 4.18 4.32 2vmiA1 ILE 1037 HB 0.27 0.15 0.10 -0.04 1.89 2.37 2vmiA1 ILE 1037 HG12 0.07 -0.05 0.07 -0.04 1.49 1.55 2vmiA1 ILE 1037 HG13 0.14 -0.04 -0.15 -0.04 1.21 1.13 2vmiA1 ILE 1037 HG23 0.10 -0.04 -0.15 -0.04 0.93 0.80 2vmiA1 ILE 1037 HD13 0.05 0.01 0.08 -0.04 0.88 0.98 2vmiA1 GLY 1038 H 0.05 0.04 -0.43 -0.55 8.43 7.54 2vmiA1 GLY 1038 HA2 0.09 0.01 0.24 -0.51 4.01 3.84 2vmiA1 GLY 1038 HA3 0.04 0.05 0.24 -0.51 4.01 3.83 2vmiA1 SER 1039 H 0.12 0.14 0.16 -0.55 8.46 8.33 2vmiA1 SER 1039 HA -0.08 0.04 0.30 -0.75 4.49 3.99 2vmiA1 SER 1039 HB2 -0.05 0.23 -0.12 -0.04 3.95 3.97 2vmiA1 SER 1039 HB3 -0.13 -0.01 0.15 -0.04 3.93 3.90 2vmiA1 ASP 1040 H -0.10 0.52 -0.27 -0.55 8.40 8.00 2vmiA1 ASP 1040 HA -0.12 0.05 0.12 -0.75 4.63 3.93 2vmiA1 ASP 1040 HB2 -0.16 0.20 0.16 -0.04 2.71 2.87 2vmiA1 ASP 1040 HB3 -0.16 -0.18 0.12 -0.04 2.70 2.43 2vmiA1 HIS 1041 H 0.01 0.66 0.07 -0.55 8.41 8.60 2vmiA1 HIS 1041 HA -0.17 0.17 0.73 -0.75 4.63 4.61 2vmiA1 HIS 1041 HB2 -0.04 0.09 0.24 -0.04 3.26 3.52 2vmiA1 HIS 1041 HB3 0.00 -0.12 0.09 -0.04 3.20 3.13 2vmiA1 HIS 1041 HD2 -0.26 -0.17 -0.54 -0.04 6.97 5.96 2vmiA1 HIS 1041 HE1 -0.05 0.04 -0.07 -0.04 7.75 7.62 2vmiA1 GLY 1042 H -0.01 0.50 0.28 -0.55 8.43 8.65 2vmiA1 GLY 1042 HA2 0.13 0.25 0.91 -0.51 4.01 4.79 2vmiA1 GLY 1042 HA3 -0.08 -0.02 0.19 -0.51 4.01 3.59 2vmiA1 SER 1043 H 0.11 0.60 0.31 -0.55 8.46 8.94 2vmiA1 SER 1043 HA 0.12 0.26 1.20 -0.75 4.49 5.31 2vmiA1 SER 1043 HB2 0.03 0.07 -0.00 -0.04 3.95 4.00 2vmiA1 SER 1043 HB3 0.05 0.00 -0.11 -0.04 3.93 3.83 2vmiA1 PHE 1044 H 0.29 0.74 0.31 -0.55 8.34 9.13 2vmiA1 PHE 1044 HA -0.12 0.38 0.96 -0.75 4.62 5.09 2vmiA1 PHE 1044 HB2 0.09 -0.13 0.30 -0.04 3.15 3.37 2vmiA1 PHE 1044 HB3 0.05 0.00 0.08 -0.04 3.06 3.14 2vmiA1 PHE 1044 HD2 0.11 0.09 -0.08 -0.04 7.28 7.36 2vmiA1 PHE 1044 HE2 0.22 -0.00 -0.18 -0.04 7.38 7.38 2vmiA1 PHE 1044 HZ 0.28 -0.01 -0.24 -0.04 7.32 7.31 2vmiA1 GLY 1045 H -0.25 0.53 0.04 -0.55 8.43 8.21 2vmiA1 GLY 1045 HA2 -0.25 0.10 0.63 -0.51 4.01 3.98 2vmiA1 GLY 1045 HA3 -1.26 0.05 0.22 -0.51 4.01 2.51 2vmiA1 ASP 1046 H 0.09 0.74 0.35 -0.55 8.40 9.03 2vmiA1 ASP 1046 HA 0.27 -0.02 0.21 -0.75 4.63 4.34 2vmiA1 ASP 1046 HB2 0.47 -0.06 -0.25 -0.04 2.71 2.83 2vmiA1 ASP 1046 HB3 0.32 0.12 0.06 -0.04 2.70 3.17 2vmiA1 ALA 1047 H 0.13 0.06 -0.34 -0.55 8.40 7.70 2vmiA1 ALA 1047 HA -0.05 0.29 0.44 -0.75 4.34 4.27 2vmiA1 ALA 1047 HB3 0.21 -0.04 0.01 -0.04 1.41 1.55 2vmiA1 LYS 1048 H -0.08 0.61 0.42 -0.55 8.42 8.81 2vmiA1 LYS 1048 HA -0.08 -0.00 0.90 -0.75 4.32 4.38 2vmiA1 LYS 1048 HB2 -0.46 0.01 -0.21 -0.04 1.87 1.16 2vmiA1 LYS 1048 HB3 -0.29 0.00 -0.47 -0.04 1.79 0.99 2vmiA1 LYS 1048 HG2 -0.13 0.13 0.03 -0.04 1.46 1.46 2vmiA1 LYS 1048 HG3 -0.17 -0.05 -0.44 -0.04 1.46 0.75 2vmiA1 LYS 1048 HD2 -0.37 -0.06 -0.18 -0.04 1.69 1.04 2vmiA1 LYS 1048 HD3 -0.05 0.07 -0.12 -0.04 1.68 1.54 2vmiA1 LYS 1048 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 2vmiA1 LYS 1048 HE3 -0.06 -0.04 -0.14 -0.04 2.99 2.71 2vmiA1 LEU 1049 H -0.22 0.65 0.33 -0.55 8.37 8.58 2vmiA1 LEU 1049 HA -0.00 0.28 0.96 -0.75 4.35 4.84 2vmiA1 LEU 1049 HB2 -0.65 -0.04 0.13 -0.04 1.64 1.04 2vmiA1 LEU 1049 HB3 -0.18 0.04 0.06 -0.04 1.64 1.51 2vmiA1 LEU 1049 HG -0.16 -0.01 -0.01 -0.04 1.64 1.41 2vmiA1 LEU 1049 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.83 2vmiA1 LEU 1049 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.75 2vmiA1 THR 1050 H 0.06 0.63 0.22 -0.55 8.28 8.64 2vmiA1 THR 1050 HA 0.07 0.31 0.61 -0.75 4.39 4.62 2vmiA1 THR 1050 HB -0.09 0.04 -0.35 -0.04 4.32 3.88 2vmiA1 THR 1050 HG23 0.04 0.01 -0.09 -0.04 1.22 1.13