============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 11 1.040 13.849 32.926 62.500 -99.200 -91.000 TRP6 11 1.020 13.667 31.538 64.404 -99.200 -91.000 PHE 31 1.000 15.605 20.942 71.721 -99.200 -91.000 PHE 32 1.000 19.973 21.915 68.820 -99.200 -91.000 HIS 33 0.900 14.062 20.049 60.531 -99.200 -91.000 HIS 39 0.900 8.897 26.416 64.823 -99.200 -91.000 TYR 48 0.840 7.609 22.992 68.524 -99.200 -91.000 TYR 72 0.840 3.971 35.306 71.235 -99.200 -91.000 HIS 77 0.900 7.025 46.098 71.835 -99.200 -91.000 TYR 99 0.840 22.853 36.724 68.432 -99.200 -91.000 TYR 105 0.840 19.766 24.659 75.266 -99.200 -91.000 PHE 109 1.000 14.030 34.578 76.136 -99.200 -91.000 HIS 110 0.900 12.949 28.792 77.968 -99.200 -91.000 TYR 115 0.840 5.275 39.895 82.814 -99.200 -91.000 HIS 119 0.900 1.120 43.050 81.757 -99.200 -91.000 TRP 120 1.040 -2.840 39.659 74.846 -99.200 -91.000 TRP6 120 1.020 -4.242 37.776 74.585 -99.200 -91.000 TRP 122 1.040 -4.304 41.294 85.592 -99.200 -91.000 TRP6 122 1.020 -4.813 39.784 87.337 -99.200 -91.000 TYR 132 0.840 -2.875 25.876 84.462 -99.200 -91.000 PHE 141 1.000 10.259 27.398 83.079 -99.200 -91.000 HIS 146 0.900 -0.410 39.292 90.234 -99.200 -91.000 HIS 159 0.900 23.292 31.992 87.099 -99.200 -91.000 HIS 194 0.900 3.809 43.750 95.243 -99.200 -91.000 HIS 234 0.900 22.333 57.641 86.740 -99.200 -91.000 HIS 260 0.900 34.054 44.102 92.097 -99.200 -91.000 PHE 261 1.000 27.948 44.918 98.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gvdH1 ALA 0 HA 0.08 -0.03 0.13 -0.75 4.34 3.76 3gvdH1 ALA 0 HB3 0.06 -0.01 0.10 -0.04 1.41 1.52 3gvdH1 MET 1 H 0.07 0.10 0.11 -0.55 8.47 8.20 3gvdH1 MET 1 HA 0.03 0.21 0.96 -0.75 4.52 4.96 3gvdH1 MET 1 HB2 0.04 -0.06 0.06 -0.04 2.15 2.15 3gvdH1 MET 1 HB3 0.02 -0.01 -0.03 -0.04 2.03 1.97 3gvdH1 MET 1 HG2 0.03 0.07 -0.05 -0.04 2.63 2.64 3gvdH1 MET 1 HG3 0.05 -0.01 -0.19 -0.04 2.56 2.37 3gvdH1 MET 1 HE3 0.02 -0.03 0.03 -0.04 2.10 2.08 3gvdH1 SER 2 H 0.01 0.14 0.18 -0.55 8.46 8.24 3gvdH1 SER 2 HA 0.01 0.23 0.76 -0.75 4.49 4.73 3gvdH1 SER 2 HB2 0.00 0.04 0.16 -0.04 3.95 4.10 3gvdH1 SER 2 HB3 0.01 0.16 0.12 -0.04 3.93 4.17 3gvdH1 SER 3 H 0.00 0.25 0.18 -0.55 8.46 8.34 3gvdH1 SER 3 HA 0.00 0.07 0.30 -0.75 4.49 4.10 3gvdH1 SER 3 HB2 -0.00 0.07 0.15 -0.04 3.95 4.13 3gvdH1 SER 3 HB3 -0.00 0.01 0.10 -0.04 3.93 4.01 3gvdH1 GLU 4 H 0.00 0.05 -0.35 -0.55 8.60 7.76 3gvdH1 GLU 4 HA 0.00 0.13 0.48 -0.75 4.29 4.15 3gvdH1 GLU 4 HB2 0.00 -0.06 0.07 -0.04 2.09 2.06 3gvdH1 GLU 4 HB3 0.00 0.08 -0.02 -0.04 1.99 2.01 3gvdH1 GLU 4 HG2 0.00 0.07 0.02 -0.04 2.34 2.39 3gvdH1 GLU 4 HG3 0.00 0.06 0.01 -0.04 2.34 2.37 3gvdH1 GLU 5 H 0.00 0.09 -0.08 -0.55 8.60 8.07 3gvdH1 GLU 5 HA -0.00 0.09 0.42 -0.75 4.29 4.04 3gvdH1 GLU 5 HB2 0.01 -0.01 0.16 -0.04 2.09 2.20 3gvdH1 GLU 5 HB3 0.01 0.01 0.18 -0.04 1.99 2.14 3gvdH1 GLU 5 HG2 0.01 0.00 -0.11 -0.04 2.34 2.20 3gvdH1 GLU 5 HG3 0.00 0.00 0.08 -0.04 2.34 2.38 3gvdH1 LEU 6 H 0.01 0.46 -0.25 -0.55 8.37 8.04 3gvdH1 LEU 6 HA 0.01 0.06 0.38 -0.75 4.35 4.04 3gvdH1 LEU 6 HB2 0.01 -0.00 -0.03 -0.04 1.64 1.57 3gvdH1 LEU 6 HB3 0.00 0.08 0.05 -0.04 1.64 1.73 3gvdH1 LEU 6 HG -0.00 -0.01 -0.33 -0.04 1.64 1.25 3gvdH1 LEU 6 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 3gvdH1 LEU 6 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.76 3gvdH1 GLU 7 H 0.02 0.50 -0.06 -0.55 8.60 8.51 3gvdH1 GLU 7 HA 0.12 -0.00 0.56 -0.75 4.29 4.22 3gvdH1 GLU 7 HB2 0.03 0.15 0.18 -0.04 2.09 2.41 3gvdH1 GLU 7 HB3 0.07 0.02 0.12 -0.04 1.99 2.16 3gvdH1 GLU 7 HG2 0.00 -0.01 0.07 -0.04 2.34 2.37 3gvdH1 GLU 7 HG3 0.02 0.06 0.08 -0.04 2.34 2.45 3gvdH1 GLN 8 H 0.01 0.34 -0.38 -0.55 8.47 7.89 3gvdH1 GLN 8 HA -0.02 0.07 0.55 -0.75 4.36 4.20 3gvdH1 GLN 8 HB2 -0.02 0.02 0.10 -0.04 2.15 2.20 3gvdH1 GLN 8 HB3 -0.02 0.14 0.18 -0.04 2.02 2.28 3gvdH1 GLN 8 HG2 -0.04 -0.00 -0.02 -0.04 2.40 2.29 3gvdH1 GLN 8 HG3 -0.09 0.01 -0.35 -0.04 2.39 1.91 3gvdH1 GLN 8 HE21 -0.07 0.01 -0.02 -0.04 6.97 6.86 3gvdH1 GLN 8 HE22 -0.10 0.01 -0.08 -0.04 7.69 7.49 3gvdH1 VAL 9 H -0.03 0.41 -0.08 -0.55 8.24 7.99 3gvdH1 VAL 9 HA -0.30 0.04 0.53 -0.75 4.13 3.65 3gvdH1 VAL 9 HB 0.00 0.22 0.21 -0.04 2.12 2.51 3gvdH1 VAL 9 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.79 3gvdH1 VAL 9 HG23 -0.09 0.03 0.08 -0.04 0.95 0.93 3gvdH1 TRP 10 H 0.16 0.26 -0.29 -0.55 7.97 7.56 3gvdH1 TRP 10 HA -0.08 0.02 0.34 -0.75 4.62 4.15 3gvdH1 TRP 10 HB2 -0.05 -0.11 0.09 -0.04 3.23 3.11 3gvdH1 TRP 10 HB3 -0.05 0.14 0.14 -0.04 3.23 3.41 3gvdH1 TRP 10 HD1 -0.04 0.08 -0.18 -0.04 7.22 7.05 3gvdH1 TRP 10 HE1 -0.03 0.24 -0.25 -0.04 10.20 10.13 3gvdH1 TRP 10 HE3 -0.04 -0.05 -0.06 -0.04 7.59 7.40 3gvdH1 TRP 10 HZ2 -0.00 0.46 -0.08 -0.04 7.44 7.77 3gvdH1 TRP 10 HZ3 -0.02 0.01 -0.04 -0.04 7.13 7.04 3gvdH1 TRP 10 HH2 0.01 0.09 0.07 -0.04 7.19 7.32 3gvdH1 SER 11 H -0.02 0.49 -0.15 -0.55 8.46 8.24 3gvdH1 SER 11 HA -0.35 0.05 0.44 -0.75 4.49 3.87 3gvdH1 SER 11 HB2 -0.10 -0.03 0.03 -0.04 3.95 3.80 3gvdH1 SER 11 HB3 -0.05 0.02 0.11 -0.04 3.93 3.97 3gvdH1 ASN 12 H -0.21 0.51 -0.24 -0.55 8.53 8.04 3gvdH1 ASN 12 HA -0.16 0.02 0.50 -0.75 4.76 4.36 3gvdH1 ASN 12 HB2 -0.45 0.22 0.25 -0.04 2.88 2.86 3gvdH1 ASN 12 HB3 -0.42 -0.11 0.02 -0.04 2.79 2.24 3gvdH1 ASN 12 HD21 -0.29 -0.01 -0.04 -0.04 7.03 6.65 3gvdH1 ASN 12 HD22 -0.92 -0.05 0.04 -0.04 7.74 6.77 3gvdH1 ILE 13 H -0.30 0.57 -0.09 -0.55 8.25 7.88 3gvdH1 ILE 13 HA -0.18 -0.13 0.42 -0.75 4.18 3.54 3gvdH1 ILE 13 HB -0.64 0.23 0.18 -0.04 1.89 1.62 3gvdH1 ILE 13 HG12 -0.04 -0.14 -0.17 -0.04 1.49 1.10 3gvdH1 ILE 13 HG13 -0.12 0.09 0.04 -0.04 1.21 1.18 3gvdH1 ILE 13 HG23 -0.39 -0.01 -0.18 -0.04 0.93 0.31 3gvdH1 ILE 13 HD13 0.17 -0.01 -0.11 -0.04 0.88 0.90 3gvdH1 LYS 14 H -0.84 0.68 -0.04 -0.55 8.42 7.66 3gvdH1 LYS 14 HA -0.48 -0.01 0.24 -0.75 4.32 3.32 3gvdH1 LYS 14 HB2 -0.53 0.02 0.09 -0.04 1.87 1.40 3gvdH1 LYS 14 HB3 -0.31 -0.01 -0.02 -0.04 1.79 1.40 3gvdH1 LYS 14 HG2 -0.66 -0.01 -0.14 -0.04 1.46 0.62 3gvdH1 LYS 14 HG3 -2.05 0.00 -0.06 -0.04 1.46 -0.69 3gvdH1 LYS 14 HD2 0.50 0.22 -0.03 -0.04 1.69 2.33 3gvdH1 LYS 14 HD3 -0.09 -0.11 -0.05 -0.04 1.68 1.39 3gvdH1 LYS 14 HE2 -0.11 -0.13 0.00 -0.04 2.99 2.72 3gvdH1 LYS 14 HE3 -0.10 -0.13 0.04 -0.04 2.99 2.76 3gvdH1 SER 15 H -0.27 0.53 -0.45 -0.55 8.46 7.72 3gvdH1 SER 15 HA -0.14 0.00 0.49 -0.75 4.49 4.09 3gvdH1 SER 15 HB2 -0.13 0.08 0.15 -0.04 3.95 4.01 3gvdH1 SER 15 HB3 -0.12 0.13 0.27 -0.04 3.93 4.17 3gvdH1 GLU 16 H -0.14 0.67 0.14 -0.55 8.60 8.73 3gvdH1 GLU 16 HA -0.10 -0.01 0.47 -0.75 4.29 3.89 3gvdH1 GLU 16 HB2 -0.13 0.14 0.23 -0.04 2.09 2.28 3gvdH1 GLU 16 HB3 -0.11 -0.07 0.02 -0.04 1.99 1.79 3gvdH1 GLU 16 HG2 -0.03 0.02 0.10 -0.04 2.34 2.39 3gvdH1 GLU 16 HG3 -0.02 0.16 0.13 -0.04 2.34 2.57 3gvdH1 ALA 17 H -0.23 0.74 -0.28 -0.55 8.40 8.08 3gvdH1 ALA 17 HA -0.39 -0.06 0.26 -0.75 4.34 3.40 3gvdH1 ALA 17 HB3 -0.22 0.02 0.01 -0.04 1.41 1.18 3gvdH1 ARG 18 H -0.16 0.54 -0.17 -0.55 8.46 8.12 3gvdH1 ARG 18 HA -0.07 0.01 0.58 -0.75 4.34 4.10 3gvdH1 ARG 18 HB2 -0.10 0.24 0.25 -0.04 1.90 2.26 3gvdH1 ARG 18 HB3 -0.06 -0.07 -0.01 -0.04 1.80 1.62 3gvdH1 ARG 18 HG2 -0.04 -0.06 0.06 -0.04 1.67 1.58 3gvdH1 ARG 18 HG3 -0.09 0.09 0.08 -0.04 1.67 1.71 3gvdH1 ARG 18 HD2 -0.07 0.01 0.05 -0.04 3.22 3.17 3gvdH1 ARG 18 HD3 -0.04 -0.05 0.01 -0.04 3.22 3.10 3gvdH1 ALA 19 H -0.11 0.42 -0.01 -0.55 8.40 8.16 3gvdH1 ALA 19 HA -0.05 0.02 0.43 -0.75 4.34 3.99 3gvdH1 ALA 19 HB3 -0.06 0.02 0.10 -0.04 1.41 1.43 3gvdH1 LEU 20 H -0.21 0.62 -0.08 -0.55 8.37 8.16 3gvdH1 LEU 20 HA -0.13 0.01 0.40 -0.75 4.35 3.87 3gvdH1 LEU 20 HB2 -0.72 0.10 0.06 -0.04 1.64 1.04 3gvdH1 LEU 20 HB3 -1.23 -0.03 -0.06 -0.04 1.64 0.28 3gvdH1 LEU 20 HG -0.22 0.08 -0.01 -0.04 1.64 1.45 3gvdH1 LEU 20 HD13 -0.29 -0.03 -0.16 -0.04 0.93 0.42 3gvdH1 LEU 20 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.75 3gvdH1 ALA 21 H -0.13 0.44 -0.42 -0.55 8.40 7.74 3gvdH1 ALA 21 HA 0.31 0.01 0.33 -0.75 4.34 4.23 3gvdH1 ALA 21 HB3 0.11 0.02 0.11 -0.04 1.41 1.61 3gvdH1 GLU 22 H -0.00 0.39 -0.12 -0.55 8.60 8.33 3gvdH1 GLU 22 HA 0.03 0.04 0.63 -0.75 4.29 4.23 3gvdH1 GLU 22 HB2 -0.01 0.08 0.18 -0.04 2.09 2.30 3gvdH1 GLU 22 HB3 0.01 -0.05 0.03 -0.04 1.99 1.93 3gvdH1 GLU 22 HG2 -0.00 0.12 0.02 -0.04 2.34 2.43 3gvdH1 GLU 22 HG3 -0.00 -0.05 0.01 -0.04 2.34 2.26 3gvdH1 CYS 23 H 0.02 0.49 -0.21 -0.55 8.50 8.25 3gvdH1 CYS 23 HA 0.03 0.06 0.40 -0.75 4.58 4.31 3gvdH1 CYS 23 HB2 0.01 -0.07 0.09 -0.04 2.97 2.96 3gvdH1 CYS 23 HB3 -0.00 0.10 0.06 -0.04 2.97 3.09 3gvdH1 GLU 24 H 0.12 0.34 -0.36 -0.55 8.60 8.15 3gvdH1 GLU 24 HA 0.08 0.17 0.68 -0.75 4.29 4.46 3gvdH1 GLU 24 HB2 0.13 0.09 -0.13 -0.04 2.09 2.13 3gvdH1 GLU 24 HB3 0.28 0.04 0.12 -0.04 1.99 2.39 3gvdH1 GLU 24 HG2 0.12 0.03 -0.01 -0.04 2.34 2.44 3gvdH1 GLU 24 HG3 0.11 -0.27 -0.09 -0.04 2.34 2.05 3gvdH1 PRO 25 HA 0.09 0.12 0.44 -0.51 4.44 4.58 3gvdH1 PRO 25 HB2 0.04 0.01 0.00 -0.04 2.28 2.29 3gvdH1 PRO 25 HB3 0.04 0.06 0.13 -0.04 2.02 2.21 3gvdH1 PRO 25 HG2 0.03 0.03 0.05 -0.04 2.03 2.10 3gvdH1 PRO 25 HG3 0.04 0.17 0.03 -0.04 2.03 2.23 3gvdH1 PRO 25 HD2 0.05 0.05 0.13 -0.04 3.68 3.87 3gvdH1 PRO 25 HD3 0.06 0.30 -0.04 -0.04 3.65 3.92 3gvdH1 MET 26 H 0.06 0.18 -0.30 -0.55 8.47 7.85 3gvdH1 MET 26 HA 0.02 0.13 0.59 -0.75 4.52 4.51 3gvdH1 MET 26 HB2 0.02 0.01 0.01 -0.04 2.15 2.16 3gvdH1 MET 26 HB3 -0.00 0.03 0.07 -0.04 2.03 2.08 3gvdH1 MET 26 HG2 0.02 -0.02 0.01 -0.04 2.63 2.59 3gvdH1 MET 26 HG3 0.01 0.03 0.02 -0.04 2.56 2.58 3gvdH1 MET 26 HE3 0.00 0.00 0.01 -0.04 2.10 2.08 3gvdH1 LEU 27 H 0.09 0.31 -0.26 -0.55 8.37 7.96 3gvdH1 LEU 27 HA -0.04 0.15 0.79 -0.75 4.35 4.50 3gvdH1 LEU 27 HB2 0.13 0.18 0.00 -0.04 1.64 1.91 3gvdH1 LEU 27 HB3 -0.54 -0.03 0.04 -0.04 1.64 1.07 3gvdH1 LEU 27 HG -0.00 -0.06 -0.21 -0.04 1.64 1.32 3gvdH1 LEU 27 HD13 0.07 0.01 -0.05 -0.04 0.93 0.92 3gvdH1 LEU 27 HD23 -0.25 0.06 -0.07 -0.04 0.89 0.59 3gvdH1 ALA 28 H 0.11 0.08 -0.06 -0.55 8.40 7.99 3gvdH1 ALA 28 HA 0.32 0.08 0.42 -0.75 4.34 4.41 3gvdH1 ALA 28 HB3 0.10 0.05 0.14 -0.04 1.41 1.67 3gvdH1 SER 29 H 0.07 0.21 -0.10 -0.55 8.46 8.10 3gvdH1 SER 29 HA 0.06 0.05 0.42 -0.75 4.49 4.27 3gvdH1 SER 29 HB2 0.06 0.03 0.04 -0.04 3.95 4.04 3gvdH1 SER 29 HB3 0.06 0.03 -0.06 -0.04 3.93 3.92 3gvdH1 PHE 30 H 0.12 0.10 -0.44 -0.55 8.34 7.57 3gvdH1 PHE 30 HA -0.01 0.01 0.38 -0.75 4.62 4.24 3gvdH1 PHE 30 HB2 -0.08 -0.01 0.10 -0.04 3.15 3.11 3gvdH1 PHE 30 HB3 -0.29 0.08 0.16 -0.04 3.06 2.97 3gvdH1 PHE 30 HD2 -0.50 0.00 -0.01 -0.04 7.28 6.73 3gvdH1 PHE 30 HE2 0.04 0.01 -0.04 -0.04 7.38 7.35 3gvdH1 PHE 30 HZ 0.06 0.08 -0.03 -0.04 7.32 7.40 3gvdH1 PHE 31 H -0.02 0.58 -0.17 -0.55 8.34 8.18 3gvdH1 PHE 31 HA -0.36 0.04 0.48 -0.75 4.62 4.02 3gvdH1 PHE 31 HB2 0.01 0.13 0.12 -0.04 3.15 3.38 3gvdH1 PHE 31 HB3 -0.07 -0.05 0.04 -0.04 3.06 2.94 3gvdH1 PHE 31 HD2 -0.03 -0.02 -0.19 -0.04 7.28 6.99 3gvdH1 PHE 31 HE2 0.20 0.04 -0.13 -0.04 7.38 7.44 3gvdH1 PHE 31 HZ 0.30 -0.01 -0.08 -0.04 7.32 7.49 3gvdH1 HIS 32 H 0.15 0.47 -0.14 -0.55 8.41 8.35 3gvdH1 HIS 32 HA -0.04 -0.04 0.52 -0.75 4.63 4.31 3gvdH1 HIS 32 HB2 0.01 0.06 0.10 -0.04 3.26 3.40 3gvdH1 HIS 32 HB3 -0.02 0.08 0.19 -0.04 3.20 3.41 3gvdH1 HIS 32 HD2 -0.06 0.01 -0.23 -0.04 6.97 6.64 3gvdH1 HIS 32 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.65 3gvdH1 ALA 33 H 0.03 0.65 0.04 -0.55 8.40 8.57 3gvdH1 ALA 33 HA -0.14 0.01 0.31 -0.75 4.34 3.76 3gvdH1 ALA 33 HB3 0.04 0.00 0.06 -0.04 1.41 1.48 3gvdH1 THR 34 H -0.27 0.40 -0.24 -0.55 8.28 7.63 3gvdH1 THR 34 HA -0.44 0.07 0.39 -0.75 4.39 3.66 3gvdH1 THR 34 HB -0.08 -0.02 0.03 -0.04 4.32 4.21 3gvdH1 THR 34 HG23 0.03 -0.01 0.00 -0.04 1.22 1.20 3gvdH1 LEU 35 H -0.15 0.33 -0.25 -0.55 8.37 7.75 3gvdH1 LEU 35 HA 0.33 0.16 1.09 -0.75 4.35 5.18 3gvdH1 LEU 35 HB2 -0.07 0.14 0.13 -0.04 1.64 1.79 3gvdH1 LEU 35 HB3 -0.14 -0.07 -0.10 -0.04 1.64 1.29 3gvdH1 LEU 35 HG -0.04 -0.01 -0.21 -0.04 1.64 1.34 3gvdH1 LEU 35 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 3gvdH1 LEU 35 HD23 0.19 0.07 -0.20 -0.04 0.89 0.91 3gvdH1 LEU 36 H -0.17 0.39 0.28 -0.55 8.37 8.32 3gvdH1 LEU 36 HA -0.13 0.06 0.32 -0.75 4.35 3.85 3gvdH1 LEU 36 HB2 -0.46 -0.03 0.11 -0.04 1.64 1.22 3gvdH1 LEU 36 HB3 -0.22 -0.01 0.03 -0.04 1.64 1.41 3gvdH1 LEU 36 HG -0.11 0.08 -0.05 -0.04 1.64 1.52 3gvdH1 LEU 36 HD13 0.00 0.00 -0.12 -0.04 0.93 0.77 3gvdH1 LEU 36 HD23 -0.16 -0.04 -0.10 -0.04 0.89 0.55 3gvdH1 LYS 37 H -0.43 0.52 -0.06 -0.55 8.42 7.90 3gvdH1 LYS 37 HA -0.24 -0.00 0.49 -0.75 4.32 3.82 3gvdH1 LYS 37 HB2 -0.36 0.10 0.03 -0.04 1.87 1.60 3gvdH1 LYS 37 HB3 -0.70 0.06 -0.03 -0.04 1.79 1.08 3gvdH1 LYS 37 HG2 -0.14 -0.05 -0.11 -0.04 1.46 1.12 3gvdH1 LYS 37 HG3 -0.07 -0.04 0.02 -0.04 1.46 1.33 3gvdH1 LYS 37 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.55 3gvdH1 LYS 37 HD3 -0.13 0.03 -0.02 -0.04 1.68 1.52 3gvdH1 LYS 37 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 3gvdH1 LYS 37 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 3gvdH1 HIS 38 H -0.21 0.15 -0.46 -0.55 8.41 7.35 3gvdH1 HIS 38 HA -0.03 -0.01 0.29 -0.75 4.63 4.14 3gvdH1 HIS 38 HB2 0.14 0.18 0.06 -0.04 3.26 3.60 3gvdH1 HIS 38 HB3 -0.18 -0.25 0.06 -0.04 3.20 2.79 3gvdH1 HIS 38 HD2 -0.05 -0.05 -0.15 -0.04 6.97 6.67 3gvdH1 HIS 38 HE1 -1.02 -0.01 0.07 -0.04 7.75 6.74 3gvdH1 GLU 39 H -0.02 -0.01 0.18 -0.55 8.60 8.20 3gvdH1 GLU 39 HA 0.20 0.30 0.74 -0.75 4.29 4.77 3gvdH1 GLU 39 HB2 -0.02 -0.07 0.09 -0.04 2.09 2.04 3gvdH1 GLU 39 HB3 0.00 -0.03 0.13 -0.04 1.99 2.05 3gvdH1 GLU 39 HG2 0.06 0.03 -0.02 -0.04 2.34 2.36 3gvdH1 GLU 39 HG3 0.05 0.17 -0.16 -0.04 2.34 2.36 3gvdH1 ASN 40 H -0.57 0.16 0.09 -0.55 8.53 7.66 3gvdH1 ASN 40 HA -1.05 0.19 0.55 -0.75 4.76 3.69 3gvdH1 ASN 40 HB2 -0.33 -0.04 0.16 -0.04 2.88 2.63 3gvdH1 ASN 40 HB3 -0.27 0.17 -0.22 -0.04 2.79 2.43 3gvdH1 ASN 40 HD21 -0.20 0.02 -0.05 -0.04 7.03 6.76 3gvdH1 ASN 40 HD22 -0.20 0.08 -0.09 -0.04 7.74 7.49 3gvdH1 LEU 41 H -0.56 0.17 0.13 -0.55 8.37 7.56 3gvdH1 LEU 41 HA -0.86 0.18 0.46 -0.75 4.35 3.39 3gvdH1 LEU 41 HB2 0.04 0.05 0.09 -0.04 1.64 1.79 3gvdH1 LEU 41 HB3 -0.17 -0.05 0.15 -0.04 1.64 1.54 3gvdH1 LEU 41 HG -0.09 -0.01 -0.20 -0.04 1.64 1.30 3gvdH1 LEU 41 HD13 0.13 0.00 -0.03 -0.04 0.93 0.99 3gvdH1 LEU 41 HD23 0.07 0.02 -0.04 -0.04 0.89 0.89 3gvdH1 GLY 42 H -0.31 0.11 0.00 -0.55 8.43 7.69 3gvdH1 GLY 42 HA2 -0.28 0.10 0.33 -0.51 4.01 3.64 3gvdH1 GLY 42 HA3 -0.26 0.09 0.27 -0.51 4.01 3.60 3gvdH1 SER 43 H -0.31 0.03 -0.39 -0.55 8.46 7.24 3gvdH1 SER 43 HA -0.17 0.09 0.45 -0.75 4.49 4.10 3gvdH1 SER 43 HB2 -0.22 -0.05 0.06 -0.04 3.95 3.71 3gvdH1 SER 43 HB3 -0.35 0.05 0.10 -0.04 3.93 3.68 3gvdH1 ALA 44 H -0.46 0.30 -0.05 -0.55 8.40 7.64 3gvdH1 ALA 44 HA -0.37 0.14 0.51 -0.75 4.34 3.86 3gvdH1 ALA 44 HB3 0.14 0.04 0.18 -0.04 1.41 1.73 3gvdH1 LEU 45 H -0.09 0.43 -0.25 -0.55 8.37 7.91 3gvdH1 LEU 45 HA 0.13 0.08 0.33 -0.75 4.35 4.14 3gvdH1 LEU 45 HB2 0.02 0.03 0.00 -0.04 1.64 1.66 3gvdH1 LEU 45 HB3 0.07 0.06 0.09 -0.04 1.64 1.83 3gvdH1 LEU 45 HG 0.22 0.01 -0.16 -0.04 1.64 1.67 3gvdH1 LEU 45 HD13 0.24 -0.00 0.01 -0.04 0.93 1.14 3gvdH1 LEU 45 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.73 3gvdH1 SER 46 H 0.06 0.52 -0.10 -0.55 8.46 8.39 3gvdH1 SER 46 HA 0.03 0.02 0.40 -0.75 4.49 4.18 3gvdH1 SER 46 HB2 -0.07 -0.02 0.05 -0.04 3.95 3.87 3gvdH1 SER 46 HB3 0.03 0.02 0.07 -0.04 3.93 4.01 3gvdH1 TYR 47 H 0.07 0.40 -0.24 -0.55 8.29 7.97 3gvdH1 TYR 47 HA 0.00 -0.04 0.37 -0.75 4.56 4.14 3gvdH1 TYR 47 HB2 -0.14 0.04 0.15 -0.04 3.06 3.07 3gvdH1 TYR 47 HB3 0.01 0.25 0.21 -0.04 2.98 3.41 3gvdH1 TYR 47 HD2 0.13 0.01 -0.13 -0.04 7.15 7.11 3gvdH1 TYR 47 HE2 0.11 -0.04 -0.08 -0.04 6.85 6.80 3gvdH1 ILE 48 H 0.19 0.56 -0.13 -0.55 8.25 8.32 3gvdH1 ILE 48 HA 0.17 0.00 0.37 -0.75 4.18 3.97 3gvdH1 ILE 48 HB 0.11 0.09 0.20 -0.04 1.89 2.25 3gvdH1 ILE 48 HG12 0.16 0.56 0.15 -0.04 1.49 2.32 3gvdH1 ILE 48 HG13 0.17 -0.04 -0.03 -0.04 1.21 1.28 3gvdH1 ILE 48 HG23 -0.07 0.02 -0.12 -0.04 0.93 0.72 3gvdH1 ILE 48 HD13 0.16 -0.03 0.01 -0.04 0.88 0.98 3gvdH1 LEU 49 H 0.06 0.58 -0.07 -0.55 8.37 8.39 3gvdH1 LEU 49 HA 0.03 0.03 0.31 -0.75 4.35 3.96 3gvdH1 LEU 49 HB2 0.02 0.03 0.07 -0.04 1.64 1.72 3gvdH1 LEU 49 HB3 0.04 -0.04 -0.02 -0.04 1.64 1.57 3gvdH1 LEU 49 HG 0.10 0.19 0.06 -0.04 1.64 1.95 3gvdH1 LEU 49 HD13 0.09 -0.04 -0.16 -0.04 0.93 0.79 3gvdH1 LEU 49 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.88 3gvdH1 ALA 50 H -0.02 0.65 -0.22 -0.55 8.40 8.26 3gvdH1 ALA 50 HA -0.03 -0.01 0.40 -0.75 4.34 3.95 3gvdH1 ALA 50 HB3 -0.10 0.03 0.10 -0.04 1.41 1.40 3gvdH1 ASN 51 H -0.08 0.60 -0.03 -0.55 8.53 8.48 3gvdH1 ASN 51 HA -0.04 -0.11 0.48 -0.75 4.76 4.34 3gvdH1 ASN 51 HB2 0.04 0.19 0.16 -0.04 2.88 3.22 3gvdH1 ASN 51 HB3 0.05 -0.04 0.05 -0.04 2.79 2.80 3gvdH1 ASN 51 HD21 -0.41 -0.09 -0.02 -0.04 7.03 6.46 3gvdH1 ASN 51 HD22 0.12 0.05 -0.03 -0.04 7.74 7.84 3gvdH1 LYS 52 H 0.02 0.37 -0.36 -0.55 8.42 7.90 3gvdH1 LYS 52 HA 0.10 0.02 0.26 -0.75 4.32 3.94 3gvdH1 LYS 52 HB2 0.02 0.29 0.10 -0.04 1.87 2.24 3gvdH1 LYS 52 HB3 0.18 -0.03 -0.05 -0.04 1.79 1.85 3gvdH1 LYS 52 HG2 0.10 -0.09 -0.09 -0.04 1.46 1.33 3gvdH1 LYS 52 HG3 0.50 -0.01 0.01 -0.04 1.46 1.92 3gvdH1 LYS 52 HD2 0.13 -0.04 -0.02 -0.04 1.69 1.72 3gvdH1 LYS 52 HD3 -0.04 0.06 -0.02 -0.04 1.68 1.65 3gvdH1 LYS 52 HE2 0.21 0.08 0.03 -0.04 2.99 3.28 3gvdH1 LYS 52 HE3 0.17 -0.05 -0.08 -0.04 2.99 2.98 3gvdH1 LEU 53 H -0.00 0.46 -0.11 -0.55 8.37 8.17 3gvdH1 LEU 53 HA -0.13 0.25 0.99 -0.75 4.35 4.70 3gvdH1 LEU 53 HB2 -0.09 -0.07 0.13 -0.04 1.64 1.58 3gvdH1 LEU 53 HB3 -0.22 -0.01 -0.01 -0.04 1.64 1.35 3gvdH1 LEU 53 HG 0.02 0.06 0.02 -0.04 1.64 1.70 3gvdH1 LEU 53 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.79 3gvdH1 LEU 53 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 3gvdH1 ALA 54 H -0.01 0.23 -0.28 -0.55 8.40 7.79 3gvdH1 ALA 54 HA 0.01 0.11 0.49 -0.75 4.34 4.19 3gvdH1 ALA 54 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.46 3gvdH1 ASN 55 H 0.03 0.35 0.05 -0.55 8.53 8.42 3gvdH1 ASN 55 HA 0.02 0.18 0.48 -0.75 4.76 4.69 3gvdH1 ASN 55 HB2 0.05 0.28 -0.19 -0.04 2.88 2.98 3gvdH1 ASN 55 HB3 0.14 -0.24 0.01 -0.04 2.79 2.66 3gvdH1 ASN 55 HD21 0.00 -0.04 0.07 -0.04 7.03 7.02 3gvdH1 ASN 55 HD22 -0.01 0.18 0.11 -0.04 7.74 7.97 3gvdH1 PRO 56 HA 0.01 0.06 0.45 -0.51 4.44 4.45 3gvdH1 PRO 56 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 3gvdH1 PRO 56 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 3gvdH1 PRO 56 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 3gvdH1 PRO 56 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 3gvdH1 PRO 56 HD2 0.02 0.12 0.20 -0.04 3.68 3.98 3gvdH1 PRO 56 HD3 0.01 0.19 0.14 -0.04 3.65 3.95 3gvdH1 ILE 57 H 0.05 0.06 -0.37 -0.55 8.25 7.44 3gvdH1 ILE 57 HA -0.00 0.09 0.50 -0.75 4.18 4.01 3gvdH1 ILE 57 HB 0.16 0.00 0.02 -0.04 1.89 2.03 3gvdH1 ILE 57 HG12 0.03 0.01 0.01 -0.04 1.49 1.50 3gvdH1 ILE 57 HG13 0.05 -0.07 -0.03 -0.04 1.21 1.12 3gvdH1 ILE 57 HG23 -0.13 0.01 -0.15 -0.04 0.93 0.62 3gvdH1 ILE 57 HD13 0.14 0.01 -0.00 -0.04 0.88 0.99 3gvdH1 MET 58 H 0.06 0.12 -0.28 -0.55 8.47 7.82 3gvdH1 MET 58 HA -0.04 0.15 0.65 -0.75 4.52 4.53 3gvdH1 MET 58 HB2 -0.19 0.05 -0.16 -0.04 2.15 1.80 3gvdH1 MET 58 HB3 0.07 0.01 0.07 -0.04 2.03 2.13 3gvdH1 MET 58 HG2 0.01 0.00 -0.16 -0.04 2.63 2.44 3gvdH1 MET 58 HG3 -0.04 -0.02 -0.05 -0.04 2.56 2.40 3gvdH1 MET 58 HE3 0.12 0.00 -0.07 -0.04 2.10 2.12 3gvdH1 PRO 59 HA -0.00 0.09 0.39 -0.51 4.44 4.41 3gvdH1 PRO 59 HB2 -0.02 -0.24 0.02 -0.04 2.28 2.01 3gvdH1 PRO 59 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 3gvdH1 PRO 59 HG2 -0.01 0.03 0.06 -0.04 2.03 2.06 3gvdH1 PRO 59 HG3 -0.01 0.15 0.05 -0.04 2.03 2.18 3gvdH1 PRO 59 HD2 -0.02 0.05 0.13 -0.04 3.68 3.79 3gvdH1 PRO 59 HD3 -0.02 0.33 -0.13 -0.04 3.65 3.78 3gvdH1 ALA 60 H -0.02 0.19 0.18 -0.55 8.40 8.20 3gvdH1 ALA 60 HA -0.04 0.24 0.42 -0.75 4.34 4.21 3gvdH1 ALA 60 HB3 -0.07 0.02 -0.07 -0.04 1.41 1.25 3gvdH1 ILE 61 H -0.04 0.08 -0.18 -0.55 8.25 7.56 3gvdH1 ILE 61 HA -0.05 0.09 0.29 -0.75 4.18 3.75 3gvdH1 ILE 61 HB -0.02 0.02 0.07 -0.04 1.89 1.92 3gvdH1 ILE 61 HG12 -0.02 0.02 -0.18 -0.04 1.49 1.27 3gvdH1 ILE 61 HG13 -0.02 -0.01 0.04 -0.04 1.21 1.18 3gvdH1 ILE 61 HG23 -0.02 0.00 -0.01 -0.04 0.93 0.86 3gvdH1 ILE 61 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 3gvdH1 ALA 62 H -0.03 0.09 -0.34 -0.55 8.40 7.58 3gvdH1 ALA 62 HA -0.03 0.03 0.44 -0.75 4.34 4.03 3gvdH1 ALA 62 HB3 -0.03 0.04 0.01 -0.04 1.41 1.39 3gvdH1 ILE 63 H -0.02 0.67 -0.09 -0.55 8.25 8.26 3gvdH1 ILE 63 HA -0.02 -0.01 0.33 -0.75 4.18 3.72 3gvdH1 ILE 63 HB -0.02 0.05 0.13 -0.04 1.89 2.01 3gvdH1 ILE 63 HG12 0.04 -0.08 -0.05 -0.04 1.49 1.36 3gvdH1 ILE 63 HG13 0.01 0.02 -0.10 -0.04 1.21 1.10 3gvdH1 ILE 63 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 3gvdH1 ILE 63 HD13 0.03 -0.00 -0.17 -0.04 0.88 0.70 3gvdH1 ARG 64 H -0.05 0.58 -0.35 -0.55 8.46 8.08 3gvdH1 ARG 64 HA -0.08 0.02 0.23 -0.75 4.34 3.76 3gvdH1 ARG 64 HB2 -0.08 0.05 0.04 -0.04 1.90 1.87 3gvdH1 ARG 64 HB3 -0.05 0.15 0.11 -0.04 1.80 1.97 3gvdH1 ARG 64 HG2 -0.04 -0.02 -0.23 -0.04 1.67 1.34 3gvdH1 ARG 64 HG3 -0.05 -0.10 -0.09 -0.04 1.67 1.38 3gvdH1 ARG 64 HD2 -0.06 0.03 -0.09 -0.04 3.22 3.07 3gvdH1 ARG 64 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 3gvdH1 GLU 65 H -0.05 0.36 -0.17 -0.55 8.60 8.20 3gvdH1 GLU 65 HA -0.06 -0.03 0.35 -0.75 4.29 3.80 3gvdH1 GLU 65 HB2 -0.03 0.19 0.15 -0.04 2.09 2.36 3gvdH1 GLU 65 HB3 -0.03 -0.04 -0.01 -0.04 1.99 1.87 3gvdH1 GLU 65 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.26 3gvdH1 GLU 65 HG3 -0.03 0.14 0.10 -0.04 2.34 2.51 3gvdH1 VAL 66 H -0.05 0.39 -0.20 -0.55 8.24 7.82 3gvdH1 VAL 66 HA -0.04 -0.01 0.36 -0.75 4.13 3.68 3gvdH1 VAL 66 HB -0.04 0.21 0.14 -0.04 2.12 2.39 3gvdH1 VAL 66 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 3gvdH1 VAL 66 HG23 0.01 0.01 0.02 -0.04 0.95 0.94 3gvdH1 VAL 67 H -0.16 0.56 -0.14 -0.55 8.24 7.94 3gvdH1 VAL 67 HA -0.46 0.01 0.46 -0.75 4.13 3.38 3gvdH1 VAL 67 HB -0.25 0.09 0.16 -0.04 2.12 2.09 3gvdH1 VAL 67 HG13 -0.71 -0.03 -0.09 -0.04 0.97 0.10 3gvdH1 VAL 67 HG23 -0.13 0.07 -0.01 -0.04 0.95 0.83 3gvdH1 GLU 68 H -0.21 0.74 0.05 -0.55 8.60 8.63 3gvdH1 GLU 68 HA -0.16 -0.06 0.42 -0.75 4.29 3.73 3gvdH1 GLU 68 HB2 -0.10 0.12 0.12 -0.04 2.09 2.19 3gvdH1 GLU 68 HB3 -0.07 -0.06 -0.02 -0.04 1.99 1.79 3gvdH1 GLU 68 HG2 -0.09 0.08 0.01 -0.04 2.34 2.30 3gvdH1 GLU 68 HG3 -0.05 -0.02 -0.09 -0.04 2.34 2.13 3gvdH1 GLU 69 H -0.19 0.82 -0.14 -0.55 8.60 8.54 3gvdH1 GLU 69 HA -0.12 -0.01 0.47 -0.75 4.29 3.87 3gvdH1 GLU 69 HB2 -0.06 0.01 0.06 -0.04 2.09 2.06 3gvdH1 GLU 69 HB3 -0.13 0.14 0.12 -0.04 1.99 2.08 3gvdH1 GLU 69 HG2 0.06 -0.02 -0.12 -0.04 2.34 2.22 3gvdH1 GLU 69 HG3 0.04 -0.04 0.01 -0.04 2.34 2.30 3gvdH1 ALA 70 H -0.62 0.58 -0.10 -0.55 8.40 7.73 3gvdH1 ALA 70 HA -2.54 0.01 0.47 -0.75 4.34 1.53 3gvdH1 ALA 70 HB3 -0.91 0.04 0.16 -0.04 1.41 0.65 3gvdH1 TYR 71 H -0.51 0.66 -0.06 -0.55 8.29 7.83 3gvdH1 TYR 71 HA -0.23 0.10 0.21 -0.75 4.56 3.89 3gvdH1 TYR 71 HB2 -0.16 0.09 0.04 -0.04 3.06 2.99 3gvdH1 TYR 71 HB3 -0.13 -0.13 0.00 -0.04 2.98 2.68 3gvdH1 TYR 71 HD2 -0.17 -0.00 -0.09 -0.04 7.15 6.85 3gvdH1 TYR 71 HE2 -0.10 0.01 -0.08 -0.04 6.85 6.63 3gvdH1 ARG 72 H -0.14 0.51 -0.36 -0.55 8.46 7.93 3gvdH1 ARG 72 HA -0.02 -0.03 0.51 -0.75 4.34 4.05 3gvdH1 ARG 72 HB2 -0.06 0.14 0.12 -0.04 1.90 2.06 3gvdH1 ARG 72 HB3 -0.01 -0.07 0.04 -0.04 1.80 1.72 3gvdH1 ARG 72 HG2 -0.02 -0.11 0.00 -0.04 1.67 1.50 3gvdH1 ARG 72 HG3 -0.05 0.32 0.03 -0.04 1.67 1.92 3gvdH1 ARG 72 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.12 3gvdH1 ARG 72 HD3 -0.02 -0.06 -0.05 -0.04 3.22 3.05 3gvdH1 SER 73 H -0.17 0.39 -0.41 -0.55 8.46 7.72 3gvdH1 SER 73 HA 0.10 0.08 0.75 -0.75 4.49 4.67 3gvdH1 SER 73 HB2 0.34 -0.05 0.06 -0.04 3.95 4.26 3gvdH1 SER 73 HB3 -0.01 0.18 0.22 -0.04 3.93 4.28 3gvdH1 ASP 74 H -0.13 0.79 0.14 -0.55 8.40 8.65 3gvdH1 ASP 74 HA 0.11 0.14 0.93 -0.75 4.63 5.05 3gvdH1 ASP 74 HB2 0.29 0.09 0.01 -0.04 2.71 3.06 3gvdH1 ASP 74 HB3 0.01 0.05 0.18 -0.04 2.70 2.90 3gvdH1 ALA 75 H 0.04 0.26 -0.02 -0.55 8.40 8.14 3gvdH1 ALA 75 HA -0.03 0.20 0.50 -0.75 4.34 4.25 3gvdH1 ALA 75 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 3gvdH1 HIS 76 H 0.13 0.17 -0.25 -0.55 8.41 7.92 3gvdH1 HIS 76 HA -0.02 0.00 0.37 -0.75 4.63 4.23 3gvdH1 HIS 76 HB2 0.02 0.05 0.09 -0.04 3.26 3.38 3gvdH1 HIS 76 HB3 0.04 0.09 0.02 -0.04 3.20 3.31 3gvdH1 HIS 76 HD2 0.04 0.09 -0.05 -0.04 6.97 7.00 3gvdH1 HIS 76 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.70 3gvdH1 MET 77 H -0.01 0.43 -0.41 -0.55 8.47 7.94 3gvdH1 MET 77 HA -0.14 0.07 0.43 -0.75 4.52 4.13 3gvdH1 MET 77 HB2 -0.04 0.01 -0.06 -0.04 2.15 2.02 3gvdH1 MET 77 HB3 0.03 0.02 0.05 -0.04 2.03 2.09 3gvdH1 MET 77 HG2 0.06 -0.08 0.02 -0.04 2.63 2.59 3gvdH1 MET 77 HG3 0.04 0.61 0.14 -0.04 2.56 3.31 3gvdH1 MET 77 HE3 0.09 -0.05 -0.08 -0.04 2.10 2.02 3gvdH1 ILE 78 H -0.22 0.49 -0.23 -0.55 8.25 7.75 3gvdH1 ILE 78 HA -0.30 0.07 0.55 -0.75 4.18 3.75 3gvdH1 ILE 78 HB -0.22 0.29 0.20 -0.04 1.89 2.12 3gvdH1 ILE 78 HG12 -0.70 -0.06 0.04 -0.04 1.49 0.73 3gvdH1 ILE 78 HG13 -0.97 0.05 0.01 -0.04 1.21 0.25 3gvdH1 ILE 78 HG23 -0.18 -0.04 -0.06 -0.04 0.93 0.61 3gvdH1 ILE 78 HD13 -0.35 -0.00 0.06 -0.04 0.88 0.54 3gvdH1 VAL 79 H -0.09 0.23 -0.10 -0.55 8.24 7.73 3gvdH1 VAL 79 HA -0.01 0.01 0.49 -0.75 4.13 3.87 3gvdH1 VAL 79 HB 0.01 0.19 0.19 -0.04 2.12 2.47 3gvdH1 VAL 79 HG13 0.13 -0.03 -0.07 -0.04 0.97 0.96 3gvdH1 VAL 79 HG23 0.13 0.01 0.06 -0.04 0.95 1.12 3gvdH1 SER 80 H -0.33 0.62 -0.10 -0.55 8.46 8.10 3gvdH1 SER 80 HA -0.09 -0.07 0.43 -0.75 4.49 4.01 3gvdH1 SER 80 HB2 -0.17 0.16 0.18 -0.04 3.95 4.08 3gvdH1 SER 80 HB3 -0.08 0.03 -0.04 -0.04 3.93 3.80 3gvdH1 ALA 81 H -0.09 0.63 -0.10 -0.55 8.40 8.30 3gvdH1 ALA 81 HA 0.04 0.05 0.44 -0.75 4.34 4.11 3gvdH1 ALA 81 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 3gvdH1 ALA 82 H 0.02 0.52 -0.23 -0.55 8.40 8.16 3gvdH1 ALA 82 HA 0.10 -0.00 0.40 -0.75 4.34 4.08 3gvdH1 ALA 82 HB3 0.03 0.01 0.13 -0.04 1.41 1.55 3gvdH1 ARG 83 H 0.04 0.75 0.06 -0.55 8.46 8.76 3gvdH1 ARG 83 HA 0.06 0.03 0.51 -0.75 4.34 4.18 3gvdH1 ARG 83 HB2 0.03 0.07 0.20 -0.04 1.90 2.16 3gvdH1 ARG 83 HB3 0.04 -0.10 0.03 -0.04 1.80 1.73 3gvdH1 ARG 83 HG2 0.05 0.06 -0.02 -0.04 1.67 1.72 3gvdH1 ARG 83 HG3 0.06 -0.01 -0.06 -0.04 1.67 1.61 3gvdH1 ARG 83 HD2 0.04 0.01 0.01 -0.04 3.22 3.24 3gvdH1 ARG 83 HD3 0.05 -0.02 0.03 -0.04 3.22 3.23 3gvdH1 ASP 84 H 0.11 0.73 -0.14 -0.55 8.40 8.55 3gvdH1 ASP 84 HA 0.10 -0.10 0.50 -0.75 4.63 4.38 3gvdH1 ASP 84 HB2 0.28 0.21 0.23 -0.04 2.71 3.38 3gvdH1 ASP 84 HB3 0.27 0.01 0.09 -0.04 2.70 3.04 3gvdH1 ILE 85 H 0.19 0.44 -0.16 -0.55 8.25 8.18 3gvdH1 ILE 85 HA -0.09 -0.00 0.59 -0.75 4.18 3.92 3gvdH1 ILE 85 HB 0.07 0.16 0.23 -0.04 1.89 2.31 3gvdH1 ILE 85 HG12 -0.43 -0.09 0.06 -0.04 1.49 0.99 3gvdH1 ILE 85 HG13 -0.08 0.12 0.04 -0.04 1.21 1.24 3gvdH1 ILE 85 HG23 0.08 -0.01 -0.08 -0.04 0.93 0.88 3gvdH1 ILE 85 HD13 0.06 -0.03 -0.09 -0.04 0.88 0.79 3gvdH1 LEU 86 H 0.09 0.48 -0.06 -0.55 8.37 8.33 3gvdH1 LEU 86 HA 0.12 -0.01 0.44 -0.75 4.35 4.15 3gvdH1 LEU 86 HB2 0.06 0.14 0.21 -0.04 1.64 2.01 3gvdH1 LEU 86 HB3 0.07 -0.01 0.02 -0.04 1.64 1.67 3gvdH1 LEU 86 HG 0.07 0.19 0.09 -0.04 1.64 1.95 3gvdH1 LEU 86 HD13 0.05 -0.02 0.00 -0.04 0.93 0.92 3gvdH1 LEU 86 HD23 0.15 -0.03 -0.00 -0.04 0.89 0.97 3gvdH1 ALA 87 H 0.06 0.45 -0.18 -0.55 8.40 8.18 3gvdH1 ALA 87 HA 0.02 0.05 0.27 -0.75 4.34 3.93 3gvdH1 ALA 87 HB3 0.04 0.03 -0.16 -0.04 1.41 1.27 3gvdH1 VAL 88 H 0.02 0.38 -0.28 -0.55 8.24 7.81 3gvdH1 VAL 88 HA -0.02 0.01 0.41 -0.75 4.13 3.77 3gvdH1 VAL 88 HB -0.06 0.07 0.20 -0.04 2.12 2.29 3gvdH1 VAL 88 HG13 -0.06 -0.02 -0.12 -0.04 0.97 0.72 3gvdH1 VAL 88 HG23 0.03 0.04 0.07 -0.04 0.95 1.05 3gvdH1 ARG 89 H -0.06 0.41 -0.00 -0.55 8.46 8.26 3gvdH1 ARG 89 HA -0.12 -0.02 0.22 -0.75 4.34 3.66 3gvdH1 ARG 89 HB2 -0.23 -0.11 -0.02 -0.04 1.90 1.49 3gvdH1 ARG 89 HB3 -0.10 0.10 0.10 -0.04 1.80 1.86 3gvdH1 ARG 89 HG2 -0.51 -0.08 -0.13 -0.04 1.67 0.92 3gvdH1 ARG 89 HG3 -0.21 0.14 -0.37 -0.04 1.67 1.19 3gvdH1 ARG 89 HD2 -0.29 -0.03 -0.38 -0.04 3.22 2.47 3gvdH1 ARG 89 HD3 -0.80 -0.23 -0.35 -0.04 3.22 1.79 3gvdH1 LEU 90 H -0.03 0.39 -0.43 -0.55 8.37 7.76 3gvdH1 LEU 90 HA -0.04 0.03 0.30 -0.75 4.35 3.89 3gvdH1 LEU 90 HB2 0.00 -0.02 0.06 -0.04 1.64 1.64 3gvdH1 LEU 90 HB3 0.00 0.04 0.05 -0.04 1.64 1.69 3gvdH1 LEU 90 HG -0.01 -0.00 0.05 -0.04 1.64 1.64 3gvdH1 LEU 90 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.84 3gvdH1 LEU 90 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 3gvdH1 ARG 91 H -0.02 0.42 -0.08 -0.55 8.46 8.22 3gvdH1 ARG 91 HA -0.01 0.16 0.56 -0.75 4.34 4.30 3gvdH1 ARG 91 HB2 -0.01 -0.07 0.08 -0.04 1.90 1.86 3gvdH1 ARG 91 HB3 -0.01 -0.06 0.02 -0.04 1.80 1.71 3gvdH1 ARG 91 HG2 0.00 0.10 0.04 -0.04 1.67 1.78 3gvdH1 ARG 91 HG3 0.00 -0.01 0.08 -0.04 1.67 1.71 3gvdH1 ARG 91 HD2 0.00 -0.11 -0.14 -0.04 3.22 2.93 3gvdH1 ARG 91 HD3 0.01 0.19 -0.09 -0.04 3.22 3.29 3gvdH1 ASP 92 H -0.04 0.77 0.06 -0.55 8.40 8.64 3gvdH1 ASP 92 HA -0.03 0.12 0.79 -0.75 4.63 4.75 3gvdH1 ASP 92 HB2 -0.06 -0.04 0.09 -0.04 2.71 2.66 3gvdH1 ASP 92 HB3 -0.05 -0.02 0.09 -0.04 2.70 2.68 3gvdH1 PRO 93 HA -0.02 0.19 0.45 -0.51 4.44 4.55 3gvdH1 PRO 93 HB2 -0.00 -0.05 -0.01 -0.04 2.28 2.18 3gvdH1 PRO 93 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 3gvdH1 PRO 93 HG2 0.00 -0.02 0.10 -0.04 2.03 2.07 3gvdH1 PRO 93 HG3 -0.00 0.14 0.08 -0.04 2.03 2.20 3gvdH1 PRO 93 HD2 -0.01 -0.08 0.25 -0.04 3.68 3.80 3gvdH1 PRO 93 HD3 -0.01 0.48 0.40 -0.04 3.65 4.47 3gvdH1 ALA 94 H -0.01 0.06 -0.13 -0.55 8.40 7.77 3gvdH1 ALA 94 HA -0.01 0.10 0.40 -0.75 4.34 4.07 3gvdH1 ALA 94 HB3 0.01 -0.02 0.03 -0.04 1.41 1.40 3gvdH1 VAL 95 H -0.04 0.21 -0.57 -0.55 8.24 7.29 3gvdH1 VAL 95 HA -0.03 0.02 0.73 -0.75 4.13 4.10 3gvdH1 VAL 95 HB -0.06 0.27 -0.02 -0.04 2.12 2.27 3gvdH1 VAL 95 HG13 -0.09 -0.05 -0.17 -0.04 0.97 0.62 3gvdH1 VAL 95 HG23 -0.04 -0.05 -0.11 -0.04 0.95 0.71 3gvdH1 ASP 96 H -0.06 -0.02 0.17 -0.55 8.40 7.94 3gvdH1 ASP 96 HA -0.12 0.31 0.84 -0.75 4.63 4.90 3gvdH1 ASP 96 HB2 -0.07 -0.03 0.14 -0.04 2.71 2.71 3gvdH1 ASP 96 HB3 -0.05 0.18 -0.23 -0.04 2.70 2.55 3gvdH1 LYS 97 H -0.10 0.09 0.13 -0.55 8.42 7.98 3gvdH1 LYS 97 HA -0.17 0.21 0.76 -0.75 4.32 4.37 3gvdH1 LYS 97 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.84 3gvdH1 LYS 97 HB3 -0.05 -0.09 0.03 -0.04 1.79 1.65 3gvdH1 LYS 97 HG2 -0.05 0.13 0.00 -0.04 1.46 1.50 3gvdH1 LYS 97 HG3 -0.04 -0.02 -0.33 -0.04 1.46 1.03 3gvdH1 LYS 97 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.59 3gvdH1 LYS 97 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.51 3gvdH1 LYS 97 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.89 3gvdH1 LYS 97 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 3gvdH1 TYR 98 H -0.24 0.25 0.08 -0.55 8.29 7.82 3gvdH1 TYR 98 HA -0.08 0.12 0.44 -0.75 4.56 4.29 3gvdH1 TYR 98 HB2 -0.09 -0.03 0.04 -0.04 3.06 2.94 3gvdH1 TYR 98 HB3 -0.07 0.02 0.03 -0.04 2.98 2.93 3gvdH1 TYR 98 HD2 -0.06 -0.01 -0.01 -0.04 7.15 7.04 3gvdH1 TYR 98 HE2 -0.03 0.04 -0.00 -0.04 6.85 6.81 3gvdH1 SER 99 H 0.01 0.08 -0.30 -0.55 8.46 7.70 3gvdH1 SER 99 HA -0.05 0.07 0.29 -0.75 4.49 4.05 3gvdH1 SER 99 HB2 -0.09 0.06 0.03 -0.04 3.95 3.91 3gvdH1 SER 99 HB3 -0.10 0.01 0.06 -0.04 3.93 3.86 3gvdH1 THR 100 H -0.06 0.56 -0.53 -0.55 8.28 7.70 3gvdH1 THR 100 HA 0.01 0.11 0.32 -0.75 4.39 4.08 3gvdH1 THR 100 HB -0.02 0.10 0.14 -0.04 4.32 4.50 3gvdH1 THR 100 HG23 0.18 -0.00 -0.11 -0.04 1.22 1.24 3gvdH1 PRO 101 HA -0.19 -0.03 0.61 -0.51 4.44 4.32 3gvdH1 PRO 101 HB2 -0.91 0.07 0.02 -0.04 2.28 1.43 3gvdH1 PRO 101 HB3 -0.26 0.00 0.14 -0.04 2.02 1.86 3gvdH1 PRO 101 HG2 -0.27 0.21 0.23 -0.04 2.03 2.17 3gvdH1 PRO 101 HG3 -0.18 0.06 0.19 -0.04 2.03 2.05 3gvdH1 PRO 101 HD2 -0.10 0.07 0.16 -0.04 3.68 3.76 3gvdH1 PRO 101 HD3 -0.11 0.09 0.11 -0.04 3.65 3.70 3gvdH1 LEU 102 H -0.36 0.25 -0.14 -0.55 8.37 7.58 3gvdH1 LEU 102 HA -0.08 0.04 0.24 -0.75 4.35 3.80 3gvdH1 LEU 102 HB2 -0.13 -0.03 0.03 -0.04 1.64 1.47 3gvdH1 LEU 102 HB3 -0.05 0.02 -0.03 -0.04 1.64 1.53 3gvdH1 LEU 102 HG 0.14 0.09 -0.26 -0.04 1.64 1.58 3gvdH1 LEU 102 HD13 0.26 -0.01 -0.05 -0.04 0.93 1.09 3gvdH1 LEU 102 HD23 0.24 -0.02 -0.09 -0.04 0.89 0.98 3gvdH1 LEU 103 H -0.13 0.18 -0.59 -0.55 8.37 7.28 3gvdH1 LEU 103 HA 0.08 0.12 0.66 -0.75 4.35 4.46 3gvdH1 LEU 103 HB2 -0.74 0.08 0.18 -0.04 1.64 1.13 3gvdH1 LEU 103 HB3 -0.88 -0.05 -0.06 -0.04 1.64 0.61 3gvdH1 LEU 103 HG -0.10 0.00 -0.00 -0.04 1.64 1.50 3gvdH1 LEU 103 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 3gvdH1 LEU 103 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 3gvdH1 TYR 104 H -0.04 0.48 0.12 -0.55 8.29 8.30 3gvdH1 TYR 104 HA 0.22 0.25 0.74 -0.75 4.56 5.02 3gvdH1 TYR 104 HB2 0.04 0.01 0.05 -0.04 3.06 3.12 3gvdH1 TYR 104 HB3 0.07 -0.04 0.04 -0.04 2.98 3.01 3gvdH1 TYR 104 HD2 0.11 0.03 -0.06 -0.04 7.15 7.19 3gvdH1 TYR 104 HE2 0.16 -0.02 -0.06 -0.04 6.85 6.89 3gvdH1 LEU 105 H -0.14 0.39 0.21 -0.55 8.37 8.28 3gvdH1 LEU 105 HA -0.04 0.07 0.31 -0.75 4.35 3.93 3gvdH1 LEU 105 HB2 -0.12 0.04 0.34 -0.04 1.64 1.85 3gvdH1 LEU 105 HB3 -0.06 -0.18 0.14 -0.04 1.64 1.49 3gvdH1 LEU 105 HG -0.04 -0.05 0.01 -0.04 1.64 1.52 3gvdH1 LEU 105 HD13 0.06 0.04 -0.11 -0.04 0.93 0.87 3gvdH1 LEU 105 HD23 -0.05 -0.00 -0.13 -0.04 0.89 0.67 3gvdH1 LYS 106 H -0.10 0.27 0.32 -0.55 8.42 8.35 3gvdH1 LYS 106 HA -0.47 0.07 0.13 -0.75 4.32 3.30 3gvdH1 LYS 106 HB2 -0.67 0.05 0.15 -0.04 1.87 1.36 3gvdH1 LYS 106 HB3 -0.17 0.12 0.21 -0.04 1.79 1.92 3gvdH1 LYS 106 HG2 -0.04 -0.09 0.09 -0.04 1.46 1.37 3gvdH1 LYS 106 HG3 -0.08 -0.02 -0.32 -0.04 1.46 1.00 3gvdH1 LYS 106 HD2 0.08 0.09 0.13 -0.04 1.69 1.95 3gvdH1 LYS 106 HD3 0.05 0.00 0.11 -0.04 1.68 1.80 3gvdH1 LYS 106 HE2 0.05 0.00 0.16 -0.04 2.99 3.16 3gvdH1 LYS 106 HE3 0.06 -0.03 0.12 -0.04 2.99 3.10 3gvdH1 GLY 107 H -0.09 0.02 -0.38 -0.55 8.43 7.44 3gvdH1 GLY 107 HA2 -0.04 0.12 0.56 -0.51 4.01 4.14 3gvdH1 GLY 107 HA3 -0.03 0.34 0.28 -0.51 4.01 4.10 3gvdH1 PHE 108 H 0.01 0.21 -0.10 -0.55 8.34 7.91 3gvdH1 PHE 108 HA -0.04 0.05 0.52 -0.75 4.62 4.40 3gvdH1 PHE 108 HB2 -0.10 -0.10 0.06 -0.04 3.15 2.98 3gvdH1 PHE 108 HB3 -0.25 0.29 0.09 -0.04 3.06 3.14 3gvdH1 PHE 108 HD2 -0.01 0.11 -0.28 -0.04 7.28 7.06 3gvdH1 PHE 108 HE2 0.08 0.06 -0.08 -0.04 7.38 7.40 3gvdH1 PHE 108 HZ 0.05 -0.05 -0.05 -0.04 7.32 7.23 3gvdH1 HIS 109 H -0.17 0.30 -0.27 -0.55 8.41 7.73 3gvdH1 HIS 109 HA 0.02 0.06 0.44 -0.75 4.63 4.39 3gvdH1 HIS 109 HB2 -0.47 0.02 -0.01 -0.04 3.26 2.77 3gvdH1 HIS 109 HB3 0.14 0.02 -0.11 -0.04 3.20 3.21 3gvdH1 HIS 109 HD2 0.36 -0.10 -0.22 -0.04 6.97 6.96 3gvdH1 HIS 109 HE1 0.12 0.27 -0.55 -0.04 7.75 7.55 3gvdH1 ALA 110 H -0.06 0.58 -0.08 -0.55 8.40 8.29 3gvdH1 ALA 110 HA 0.34 0.03 0.37 -0.75 4.34 4.33 3gvdH1 ALA 110 HB3 0.14 0.03 0.05 -0.04 1.41 1.59 3gvdH1 LEU 111 H -0.03 0.41 -0.49 -0.55 8.37 7.71 3gvdH1 LEU 111 HA 0.02 0.03 0.30 -0.75 4.35 3.94 3gvdH1 LEU 111 HB2 -0.07 0.09 0.04 -0.04 1.64 1.66 3gvdH1 LEU 111 HB3 -0.20 0.06 0.09 -0.04 1.64 1.54 3gvdH1 LEU 111 HG -0.06 -0.04 -0.28 -0.04 1.64 1.22 3gvdH1 LEU 111 HD13 -0.09 0.01 -0.09 -0.04 0.93 0.72 3gvdH1 LEU 111 HD23 -0.06 -0.03 -0.09 -0.04 0.89 0.67 3gvdH1 GLN 112 H -0.23 0.56 -0.13 -0.55 8.47 8.13 3gvdH1 GLN 112 HA -0.06 -0.02 0.48 -0.75 4.36 4.02 3gvdH1 GLN 112 HB2 -0.24 0.23 0.20 -0.04 2.15 2.29 3gvdH1 GLN 112 HB3 -0.00 -0.04 -0.04 -0.04 2.02 1.90 3gvdH1 GLN 112 HG2 -0.47 0.01 0.02 -0.04 2.40 1.92 3gvdH1 GLN 112 HG3 -0.08 -0.08 0.04 -0.04 2.39 2.23 3gvdH1 GLN 112 HE21 -0.44 -0.04 -0.04 -0.04 6.97 6.41 3gvdH1 GLN 112 HE22 -1.71 0.23 0.07 -0.04 7.69 6.24 3gvdH1 ALA 113 H 0.09 0.67 -0.31 -0.55 8.40 8.31 3gvdH1 ALA 113 HA 0.06 -0.01 0.46 -0.75 4.34 4.10 3gvdH1 ALA 113 HB3 0.14 0.03 0.02 -0.04 1.41 1.56 3gvdH1 TYR 114 H 0.19 0.50 -0.22 -0.55 8.29 8.21 3gvdH1 TYR 114 HA 0.03 0.01 0.47 -0.75 4.56 4.31 3gvdH1 TYR 114 HB2 0.00 -0.02 0.00 -0.04 3.06 3.01 3gvdH1 TYR 114 HB3 -0.00 0.19 0.16 -0.04 2.98 3.29 3gvdH1 TYR 114 HD2 -0.02 0.08 -0.13 -0.04 7.15 7.04 3gvdH1 TYR 114 HE2 -0.06 0.17 -0.07 -0.04 6.85 6.85 3gvdH1 ARG 115 H 0.07 0.44 -0.19 -0.55 8.46 8.22 3gvdH1 ARG 115 HA -0.46 0.05 0.39 -0.75 4.34 3.57 3gvdH1 ARG 115 HB2 0.02 0.14 0.19 -0.04 1.90 2.21 3gvdH1 ARG 115 HB3 0.02 -0.05 -0.01 -0.04 1.80 1.73 3gvdH1 ARG 115 HG2 -0.00 -0.12 0.05 -0.04 1.67 1.56 3gvdH1 ARG 115 HG3 -0.03 0.05 0.07 -0.04 1.67 1.71 3gvdH1 ARG 115 HD2 0.06 0.12 -0.05 -0.04 3.22 3.31 3gvdH1 ARG 115 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.11 3gvdH1 ILE 116 H -0.02 0.32 -0.56 -0.55 8.25 7.44 3gvdH1 ILE 116 HA 0.03 0.01 0.40 -0.75 4.18 3.87 3gvdH1 ILE 116 HB 0.01 0.23 0.12 -0.04 1.89 2.20 3gvdH1 ILE 116 HG12 -0.01 0.22 0.08 -0.04 1.49 1.74 3gvdH1 ILE 116 HG13 -0.13 -0.04 0.00 -0.04 1.21 0.99 3gvdH1 ILE 116 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 3gvdH1 ILE 116 HD13 -0.17 -0.04 -0.10 -0.04 0.88 0.53 3gvdH1 GLY 117 H 0.01 0.46 0.02 -0.55 8.43 8.38 3gvdH1 GLY 117 HA2 0.11 -0.08 0.54 -0.51 4.01 4.08 3gvdH1 GLY 117 HA3 0.05 0.10 0.40 -0.51 4.01 4.05 3gvdH1 HIS 118 H -0.12 0.74 -0.17 -0.55 8.41 8.31 3gvdH1 HIS 118 HA -0.00 0.16 0.44 -0.75 4.63 4.48 3gvdH1 HIS 118 HB2 -0.75 0.08 0.11 -0.04 3.26 2.66 3gvdH1 HIS 118 HB3 -0.25 0.04 0.13 -0.04 3.20 3.08 3gvdH1 HIS 118 HD2 0.07 -0.08 -0.10 -0.04 6.97 6.81 3gvdH1 HIS 118 HE1 0.08 0.02 -0.14 -0.04 7.75 7.68 3gvdH1 TRP 119 H 0.28 0.45 -0.16 -0.55 7.97 7.99 3gvdH1 TRP 119 HA -0.00 0.03 0.54 -0.75 4.62 4.43 3gvdH1 TRP 119 HB2 0.03 0.01 0.13 -0.04 3.23 3.37 3gvdH1 TRP 119 HB3 -0.01 0.11 0.19 -0.04 3.23 3.48 3gvdH1 TRP 119 HD1 0.04 -0.03 0.02 -0.04 7.22 7.20 3gvdH1 TRP 119 HE1 0.02 -0.02 -0.04 -0.04 10.20 10.12 3gvdH1 TRP 119 HE3 -0.03 0.09 -0.16 -0.04 7.59 7.44 3gvdH1 TRP 119 HZ2 -0.01 0.01 -0.04 -0.04 7.44 7.36 3gvdH1 TRP 119 HZ3 -0.04 -0.02 -0.06 -0.04 7.13 6.97 3gvdH1 TRP 119 HH2 -0.03 -0.02 -0.11 -0.04 7.19 6.99 3gvdH1 LEU 120 H 0.32 0.67 -0.05 -0.55 8.37 8.75 3gvdH1 LEU 120 HA -0.12 0.02 0.45 -0.75 4.35 3.95 3gvdH1 LEU 120 HB2 0.18 0.16 0.27 -0.04 1.64 2.21 3gvdH1 LEU 120 HB3 0.11 -0.11 -0.01 -0.04 1.64 1.59 3gvdH1 LEU 120 HG 0.10 -0.07 0.03 -0.04 1.64 1.65 3gvdH1 LEU 120 HD13 0.38 0.00 0.00 -0.04 0.93 1.27 3gvdH1 LEU 120 HD23 0.14 0.01 -0.17 -0.04 0.89 0.83 3gvdH1 TRP 121 H 0.18 0.75 -0.22 -0.55 7.97 8.13 3gvdH1 TRP 121 HA -0.11 -0.13 0.31 -0.75 4.62 3.94 3gvdH1 TRP 121 HB2 -0.09 0.03 0.02 -0.04 3.23 3.15 3gvdH1 TRP 121 HB3 -0.20 0.25 0.08 -0.04 3.23 3.32 3gvdH1 TRP 121 HD1 -0.12 0.09 -0.19 -0.04 7.22 6.96 3gvdH1 TRP 121 HE1 0.01 0.01 -0.04 -0.04 10.20 10.14 3gvdH1 TRP 121 HE3 -0.07 -0.01 -0.03 -0.04 7.59 7.44 3gvdH1 TRP 121 HZ2 0.08 0.01 -0.02 -0.04 7.44 7.46 3gvdH1 TRP 121 HZ3 -0.04 0.02 -0.02 -0.04 7.13 7.04 3gvdH1 TRP 121 HH2 0.10 0.00 -0.02 -0.04 7.19 7.22 3gvdH1 ALA 122 H -0.08 0.63 -0.09 -0.55 8.40 8.32 3gvdH1 ALA 122 HA -0.10 -0.00 0.40 -0.75 4.34 3.88 3gvdH1 ALA 122 HB3 -0.20 0.03 0.13 -0.04 1.41 1.33 3gvdH1 GLN 123 H -0.39 0.28 -0.76 -0.55 8.47 7.06 3gvdH1 GLN 123 HA -0.34 0.11 0.64 -0.75 4.36 4.02 3gvdH1 GLN 123 HB2 -0.60 0.03 0.08 -0.04 2.15 1.62 3gvdH1 GLN 123 HB3 -0.48 -0.07 0.14 -0.04 2.02 1.57 3gvdH1 GLN 123 HG2 -1.05 0.02 -0.09 -0.04 2.40 1.24 3gvdH1 GLN 123 HG3 -2.36 -0.04 -0.06 -0.04 2.39 -0.10 3gvdH1 GLN 123 HE21 -0.18 -0.04 -0.03 -0.04 6.97 6.68 3gvdH1 GLN 123 HE22 -0.46 0.02 -0.11 -0.04 7.69 7.10 3gvdH1 ASP 124 H -0.33 0.52 -0.35 -0.55 8.40 7.69 3gvdH1 ASP 124 HA -0.40 0.00 0.36 -0.75 4.63 3.84 3gvdH1 ASP 124 HB2 -0.21 0.02 -0.24 -0.04 2.71 2.25 3gvdH1 ASP 124 HB3 -0.19 0.06 0.15 -0.04 2.70 2.68 3gvdH1 ARG 125 H -0.24 0.59 -0.34 -0.55 8.46 7.92 3gvdH1 ARG 125 HA -0.13 0.14 0.83 -0.75 4.34 4.43 3gvdH1 ARG 125 HB2 -0.12 0.12 0.14 -0.04 1.90 2.00 3gvdH1 ARG 125 HB3 -0.05 -0.16 0.19 -0.04 1.80 1.75 3gvdH1 ARG 125 HG2 -0.07 -0.07 0.05 -0.04 1.67 1.54 3gvdH1 ARG 125 HG3 -0.14 0.20 -0.21 -0.04 1.67 1.48 3gvdH1 ARG 125 HD2 -0.11 0.02 -0.00 -0.04 3.22 3.09 3gvdH1 ARG 125 HD3 -0.22 0.05 -0.00 -0.04 3.22 3.01 3gvdH1 LYS 126 H -0.26 0.29 -0.34 -0.55 8.42 7.55 3gvdH1 LYS 126 HA -0.03 0.06 0.25 -0.75 4.32 3.84 3gvdH1 LYS 126 HB2 -0.30 0.03 0.03 -0.04 1.87 1.59 3gvdH1 LYS 126 HB3 -0.45 0.02 0.02 -0.04 1.79 1.34 3gvdH1 LYS 126 HG2 -1.20 0.04 0.03 -0.04 1.46 0.28 3gvdH1 LYS 126 HG3 -0.59 0.00 -0.01 -0.04 1.46 0.82 3gvdH1 LYS 126 HD2 -0.65 0.01 0.01 -0.04 1.69 1.01 3gvdH1 LYS 126 HD3 -2.06 -0.02 0.00 -0.04 1.68 -0.45 3gvdH1 LYS 126 HE2 -1.92 0.09 0.04 -0.04 2.99 1.16 3gvdH1 LYS 126 HE3 -0.71 0.01 0.06 -0.04 2.99 2.30 3gvdH1 ALA 127 H -0.06 0.16 -0.16 -0.55 8.40 7.79 3gvdH1 ALA 127 HA 0.04 0.08 0.41 -0.75 4.34 4.11 3gvdH1 ALA 127 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 3gvdH1 LEU 128 H 0.02 0.33 -0.47 -0.55 8.37 7.70 3gvdH1 LEU 128 HA 0.08 0.10 0.50 -0.75 4.35 4.28 3gvdH1 LEU 128 HB2 0.01 -0.03 0.05 -0.04 1.64 1.63 3gvdH1 LEU 128 HB3 0.05 0.13 0.14 -0.04 1.64 1.92 3gvdH1 LEU 128 HG 0.09 0.00 -0.12 -0.04 1.64 1.57 3gvdH1 LEU 128 HD13 0.03 -0.01 0.01 -0.04 0.93 0.91 3gvdH1 LEU 128 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 3gvdH1 ALA 129 H 0.10 0.43 0.07 -0.55 8.40 8.46 3gvdH1 ALA 129 HA 0.12 0.02 0.53 -0.75 4.34 4.25 3gvdH1 ALA 129 HB3 0.27 0.02 0.08 -0.04 1.41 1.74 3gvdH1 ILE 130 H 0.15 0.53 -0.39 -0.55 8.25 7.98 3gvdH1 ILE 130 HA 0.04 0.02 0.50 -0.75 4.18 3.97 3gvdH1 ILE 130 HB 0.12 0.11 0.08 -0.04 1.89 2.16 3gvdH1 ILE 130 HG12 0.29 0.15 0.01 -0.04 1.49 1.90 3gvdH1 ILE 130 HG13 0.18 -0.04 -0.04 -0.04 1.21 1.28 3gvdH1 ILE 130 HG23 0.08 -0.01 -0.09 -0.04 0.93 0.86 3gvdH1 ILE 130 HD13 0.07 -0.01 -0.02 -0.04 0.88 0.87 3gvdH1 TYR 131 H 0.19 0.33 -0.16 -0.55 8.29 8.10 3gvdH1 TYR 131 HA 0.01 0.04 0.58 -0.75 4.56 4.43 3gvdH1 TYR 131 HB2 0.01 0.01 0.14 -0.04 3.06 3.18 3gvdH1 TYR 131 HB3 0.01 0.08 0.22 -0.04 2.98 3.25 3gvdH1 TYR 131 HD2 -0.00 0.01 -0.11 -0.04 7.15 7.00 3gvdH1 TYR 131 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 3gvdH1 LEU 132 H 0.13 0.56 -0.10 -0.55 8.37 8.42 3gvdH1 LEU 132 HA -0.10 0.08 0.58 -0.75 4.35 4.16 3gvdH1 LEU 132 HB2 0.08 0.04 0.16 -0.04 1.64 1.88 3gvdH1 LEU 132 HB3 0.03 0.02 -0.03 -0.04 1.64 1.62 3gvdH1 LEU 132 HG 0.07 0.02 -0.00 -0.04 1.64 1.68 3gvdH1 LEU 132 HD13 0.28 0.05 -0.10 -0.04 0.93 1.12 3gvdH1 LEU 132 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.81 3gvdH1 GLN 133 H -0.00 0.63 0.02 -0.55 8.47 8.57 3gvdH1 GLN 133 HA -0.01 0.07 0.43 -0.75 4.36 4.10 3gvdH1 GLN 133 HB2 -0.07 0.04 0.21 -0.04 2.15 2.29 3gvdH1 GLN 133 HB3 -0.04 0.01 0.26 -0.04 2.02 2.21 3gvdH1 GLN 133 HG2 -0.03 -0.01 -0.38 -0.04 2.40 1.94 3gvdH1 GLN 133 HG3 -0.02 0.09 -0.16 -0.04 2.39 2.26 3gvdH1 GLN 133 HE21 0.08 -0.06 -0.08 -0.04 6.97 6.87 3gvdH1 GLN 133 HE22 0.02 0.01 -0.21 -0.04 7.69 7.46 3gvdH1 ASN 134 H -0.07 0.45 -0.14 -0.55 8.53 8.23 3gvdH1 ASN 134 HA -0.05 0.03 0.43 -0.75 4.76 4.42 3gvdH1 ASN 134 HB2 -0.07 0.14 0.10 -0.04 2.88 3.02 3gvdH1 ASN 134 HB3 -0.06 -0.03 0.08 -0.04 2.79 2.74 3gvdH1 ASN 134 HD21 0.01 -0.06 0.00 -0.04 7.03 6.94 3gvdH1 ASN 134 HD22 -0.01 0.30 0.12 -0.04 7.74 8.11 3gvdH1 GLN 135 H -0.23 0.32 -0.46 -0.55 8.47 7.55 3gvdH1 GLN 135 HA -0.22 0.03 0.70 -0.75 4.36 4.11 3gvdH1 GLN 135 HB2 -0.66 -0.01 0.15 -0.04 2.15 1.59 3gvdH1 GLN 135 HB3 -0.36 0.06 0.25 -0.04 2.02 1.93 3gvdH1 GLN 135 HG2 -0.19 0.08 0.03 -0.04 2.40 2.27 3gvdH1 GLN 135 HG3 -0.21 -0.03 -0.17 -0.04 2.39 1.95 3gvdH1 GLN 135 HE21 -0.09 -0.06 0.03 -0.04 6.97 6.80 3gvdH1 GLN 135 HE22 -0.13 0.10 -0.02 -0.04 7.69 7.60 3gvdH1 VAL 136 H -0.13 0.74 0.04 -0.55 8.24 8.35 3gvdH1 VAL 136 HA -0.29 0.02 0.55 -0.75 4.13 3.65 3gvdH1 VAL 136 HB -0.00 0.22 0.23 -0.04 2.12 2.52 3gvdH1 VAL 136 HG13 0.18 0.02 -0.04 -0.04 0.97 1.09 3gvdH1 VAL 136 HG23 0.01 -0.01 0.00 -0.04 0.95 0.91 3gvdH1 SER 137 H -0.06 0.29 -0.22 -0.55 8.46 7.92 3gvdH1 SER 137 HA 0.02 0.04 0.37 -0.75 4.49 4.17 3gvdH1 SER 137 HB2 0.00 0.01 -0.10 -0.04 3.95 3.82 3gvdH1 SER 137 HB3 -0.03 0.01 0.09 -0.04 3.93 3.96 3gvdH1 VAL 138 H -0.08 0.39 -0.23 -0.55 8.24 7.76 3gvdH1 VAL 138 HA -0.03 0.02 0.45 -0.75 4.13 3.82 3gvdH1 VAL 138 HB -0.10 0.10 0.20 -0.04 2.12 2.27 3gvdH1 VAL 138 HG13 -0.04 -0.02 -0.03 -0.04 0.97 0.85 3gvdH1 VAL 138 HG23 -0.06 0.11 0.13 -0.04 0.95 1.09 3gvdH1 ALA 139 H -0.19 0.48 -0.08 -0.55 8.40 8.06 3gvdH1 ALA 139 HA -0.07 0.04 0.34 -0.75 4.34 3.89 3gvdH1 ALA 139 HB3 -0.43 0.01 0.14 -0.04 1.41 1.09 3gvdH1 PHE 140 H -0.04 0.39 -0.15 -0.55 8.34 7.99 3gvdH1 PHE 140 HA 0.05 0.19 0.96 -0.75 4.62 5.07 3gvdH1 PHE 140 HB2 0.04 0.14 0.10 -0.04 3.15 3.38 3gvdH1 PHE 140 HB3 0.06 -0.09 0.08 -0.04 3.06 3.07 3gvdH1 PHE 140 HD2 0.07 0.09 -0.09 -0.04 7.28 7.31 3gvdH1 PHE 140 HE2 0.11 0.00 -0.14 -0.04 7.38 7.31 3gvdH1 PHE 140 HZ 0.07 -0.00 -0.12 -0.04 7.32 7.23 3gvdH1 GLY 141 H 0.08 0.41 -0.14 -0.55 8.43 8.24 3gvdH1 GLY 141 HA2 0.05 0.18 0.37 -0.51 4.01 4.10 3gvdH1 GLY 141 HA3 0.08 -0.05 0.52 -0.51 4.01 4.05 3gvdH1 VAL 142 H 0.13 0.22 -0.21 -0.55 8.24 7.82 3gvdH1 VAL 142 HA 0.06 0.27 0.82 -0.75 4.13 4.52 3gvdH1 VAL 142 HB 0.16 -0.02 -0.05 -0.04 2.12 2.16 3gvdH1 VAL 142 HG13 0.04 -0.02 -0.26 -0.04 0.97 0.69 3gvdH1 VAL 142 HG23 0.09 0.05 -0.31 -0.04 0.95 0.73 3gvdH1 ASP 143 H 0.03 0.70 0.06 -0.55 8.40 8.63 3gvdH1 ASP 143 HA 0.02 0.19 0.81 -0.75 4.63 4.90 3gvdH1 ASP 143 HB2 0.02 0.01 -0.16 -0.04 2.71 2.54 3gvdH1 ASP 143 HB3 0.02 0.00 0.18 -0.04 2.70 2.86 3gvdH1 ILE 144 H 0.03 0.28 -0.04 -0.55 8.25 7.98 3gvdH1 ILE 144 HA -0.02 0.22 0.99 -0.75 4.18 4.61 3gvdH1 ILE 144 HB 0.05 -0.01 -0.01 -0.04 1.89 1.88 3gvdH1 ILE 144 HG12 -0.09 0.01 -0.22 -0.04 1.49 1.15 3gvdH1 ILE 144 HG13 -0.01 -0.11 -0.43 -0.04 1.21 0.62 3gvdH1 ILE 144 HG23 -0.24 0.04 -0.19 -0.04 0.93 0.50 3gvdH1 ILE 144 HD13 -0.06 0.02 -0.24 -0.04 0.88 0.57 3gvdH1 HIS 145 H 0.04 0.65 0.18 -0.55 8.41 8.73 3gvdH1 HIS 145 HA -0.08 0.10 0.56 -0.75 4.63 4.46 3gvdH1 HIS 145 HB2 -0.14 0.03 0.09 -0.04 3.26 3.20 3gvdH1 HIS 145 HB3 -0.20 0.03 -0.19 -0.04 3.20 2.80 3gvdH1 HIS 145 HD2 -0.11 0.04 0.01 -0.04 6.97 6.87 3gvdH1 HIS 145 HE1 -1.21 0.06 -0.01 -0.04 7.75 6.54 3gvdH1 PRO 146 HA 0.09 0.13 0.24 -0.51 4.44 4.39 3gvdH1 PRO 146 HB2 -0.33 -0.00 -0.10 -0.04 2.28 1.81 3gvdH1 PRO 146 HB3 0.00 -0.03 -0.20 -0.04 2.02 1.75 3gvdH1 PRO 146 HG2 -0.15 -0.05 -0.12 -0.04 2.03 1.67 3gvdH1 PRO 146 HG3 -0.08 0.13 0.10 -0.04 2.03 2.13 3gvdH1 PRO 146 HD2 -1.45 0.02 0.15 -0.04 3.68 2.36 3gvdH1 PRO 146 HD3 -0.38 0.19 0.28 -0.04 3.65 3.70 3gvdH1 ALA 147 H -0.09 -0.03 -0.40 -0.55 8.40 7.33 3gvdH1 ALA 147 HA -0.53 0.10 0.32 -0.75 4.34 3.47 3gvdH1 ALA 147 HB3 -0.77 -0.04 0.02 -0.04 1.41 0.58 3gvdH1 ALA 148 H 0.08 0.15 -0.42 -0.55 8.40 7.66 3gvdH1 ALA 148 HA -0.03 0.17 0.61 -0.75 4.34 4.34 3gvdH1 ALA 148 HB3 -0.09 0.02 -0.06 -0.04 1.41 1.25 3gvdH1 THR 149 H -0.01 0.79 0.27 -0.55 8.28 8.78 3gvdH1 THR 149 HA -0.03 0.16 0.81 -0.75 4.39 4.58 3gvdH1 THR 149 HB 0.02 -0.06 0.24 -0.04 4.32 4.48 3gvdH1 THR 149 HG23 0.06 -0.02 -0.09 -0.04 1.22 1.12 3gvdH1 ILE 150 H 0.01 0.28 0.04 -0.55 8.25 8.04 3gvdH1 ILE 150 HA -0.08 0.20 0.90 -0.75 4.18 4.45 3gvdH1 ILE 150 HB -0.34 -0.01 0.03 -0.04 1.89 1.53 3gvdH1 ILE 150 HG12 -0.23 -0.04 -0.21 -0.04 1.49 0.98 3gvdH1 ILE 150 HG13 -0.35 -0.03 -0.43 -0.04 1.21 0.36 3gvdH1 ILE 150 HG23 -0.15 0.06 -0.17 -0.04 0.93 0.62 3gvdH1 ILE 150 HD13 -0.74 -0.00 -0.16 -0.04 0.88 -0.07 3gvdH1 GLY 151 H -0.02 0.63 0.12 -0.55 8.43 8.61 3gvdH1 GLY 151 HA2 0.03 0.07 0.49 -0.51 4.01 4.09 3gvdH1 GLY 151 HA3 0.02 -0.09 0.20 -0.51 4.01 3.63 3gvdH1 CYS 152 H 0.03 0.06 0.09 -0.55 8.50 8.14 3gvdH1 CYS 152 HA 0.00 0.31 0.92 -0.75 4.58 5.06 3gvdH1 CYS 152 HB2 0.00 -0.05 0.21 -0.04 2.97 3.09 3gvdH1 CYS 152 HB3 -0.03 0.06 -0.06 -0.04 2.97 2.89 3gvdH1 GLY 153 H 0.03 0.15 0.02 -0.55 8.43 8.09 3gvdH1 GLY 153 HA2 0.04 0.16 0.11 -0.51 4.01 3.82 3gvdH1 GLY 153 HA3 0.03 0.04 0.63 -0.51 4.01 4.20 3gvdH1 ILE 154 H 0.03 0.09 0.00 -0.55 8.25 7.82 3gvdH1 ILE 154 HA 0.01 0.41 0.93 -0.75 4.18 4.77 3gvdH1 ILE 154 HB -0.01 -0.05 -0.09 -0.04 1.89 1.70 3gvdH1 ILE 154 HG12 -0.02 0.05 -0.19 -0.04 1.49 1.29 3gvdH1 ILE 154 HG13 -0.00 -0.14 -0.67 -0.04 1.21 0.36 3gvdH1 ILE 154 HG23 -0.03 0.00 -0.36 -0.04 0.93 0.50 3gvdH1 ILE 154 HD13 -0.03 0.17 -0.37 -0.04 0.88 0.60 3gvdH1 MET 155 H 0.00 0.56 0.33 -0.55 8.47 8.82 3gvdH1 MET 155 HA 0.03 0.14 0.94 -0.75 4.52 4.87 3gvdH1 MET 155 HB2 0.01 0.04 -0.17 -0.04 2.15 1.99 3gvdH1 MET 155 HB3 -0.00 0.05 0.12 -0.04 2.03 2.15 3gvdH1 MET 155 HG2 -0.03 -0.10 -0.24 -0.04 2.63 2.22 3gvdH1 MET 155 HG3 -0.02 -0.08 -0.13 -0.04 2.56 2.29 3gvdH1 MET 155 HE3 -0.02 0.04 -0.12 -0.04 2.10 1.96 3gvdH1 LEU 156 H 0.01 0.13 -0.07 -0.55 8.37 7.90 3gvdH1 LEU 156 HA -0.02 0.49 0.94 -0.75 4.35 5.01 3gvdH1 LEU 156 HB2 -0.01 -0.10 0.01 -0.04 1.64 1.50 3gvdH1 LEU 156 HB3 -0.01 0.01 0.04 -0.04 1.64 1.64 3gvdH1 LEU 156 HG -0.03 -0.03 -0.27 -0.04 1.64 1.26 3gvdH1 LEU 156 HD13 -0.04 0.03 -0.11 -0.04 0.93 0.77 3gvdH1 LEU 156 HD23 -0.03 0.08 -0.24 -0.04 0.89 0.66 3gvdH1 ASP 157 H -0.05 0.36 -0.08 -0.55 8.40 8.08 3gvdH1 ASP 157 HA -0.17 -0.04 0.37 -0.75 4.63 4.04 3gvdH1 ASP 157 HB2 -0.11 0.06 0.04 -0.04 2.71 2.65 3gvdH1 ASP 157 HB3 -0.12 -0.02 0.08 -0.04 2.70 2.60 3gvdH1 HIS 158 H -0.20 0.10 0.17 -0.55 8.41 7.95 3gvdH1 HIS 158 HA -0.00 0.02 0.45 -0.75 4.63 4.34 3gvdH1 HIS 158 HB2 0.00 0.11 0.07 -0.04 3.26 3.40 3gvdH1 HIS 158 HB3 0.00 0.03 0.10 -0.04 3.20 3.28 3gvdH1 HIS 158 HD2 -0.00 0.01 0.08 -0.04 6.97 7.02 3gvdH1 HIS 158 HE1 -0.00 0.04 -0.01 -0.04 7.75 7.73 3gvdH1 ALA 159 H 0.05 0.87 -0.66 -0.55 8.40 8.11 3gvdH1 ALA 159 HA 0.03 0.05 0.13 -0.75 4.34 3.79 3gvdH1 ALA 159 HB3 0.01 0.04 -0.23 -0.04 1.41 1.20 3gvdH1 THR 160 H 0.06 0.70 0.32 -0.55 8.28 8.81 3gvdH1 THR 160 HA 0.06 0.18 0.38 -0.75 4.39 4.26 3gvdH1 THR 160 HB 0.03 -0.12 0.08 -0.04 4.32 4.28 3gvdH1 THR 160 HG23 0.04 0.01 0.01 -0.04 1.22 1.24 3gvdH1 GLY 161 H 0.04 0.70 0.37 -0.55 8.43 8.99 3gvdH1 GLY 161 HA2 0.03 0.02 0.39 -0.51 4.01 3.94 3gvdH1 GLY 161 HA3 0.02 -0.03 0.49 -0.51 4.01 3.99 3gvdH1 ILE 162 H 0.03 0.50 -0.14 -0.55 8.25 8.09 3gvdH1 ILE 162 HA 0.01 0.17 0.46 -0.75 4.18 4.07 3gvdH1 ILE 162 HB 0.02 -0.07 0.06 -0.04 1.89 1.85 3gvdH1 ILE 162 HG12 0.01 -0.00 0.05 -0.04 1.49 1.50 3gvdH1 ILE 162 HG13 0.02 0.19 0.04 -0.04 1.21 1.43 3gvdH1 ILE 162 HG23 -0.01 -0.01 -0.29 -0.04 0.93 0.58 3gvdH1 ILE 162 HD13 -0.00 -0.02 -0.16 -0.04 0.88 0.65 3gvdH1 VAL 163 H 0.00 0.60 0.33 -0.55 8.24 8.62 3gvdH1 VAL 163 HA 0.01 0.20 0.87 -0.75 4.13 4.46 3gvdH1 VAL 163 HB 0.01 -0.08 0.13 -0.04 2.12 2.15 3gvdH1 VAL 163 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 3gvdH1 VAL 163 HG23 0.02 0.06 -0.19 -0.04 0.95 0.80 3gvdH1 ILE 164 H -0.01 0.64 0.21 -0.55 8.25 8.54 3gvdH1 ILE 164 HA -0.02 0.21 0.92 -0.75 4.18 4.54 3gvdH1 ILE 164 HB -0.10 -0.07 0.08 -0.04 1.89 1.76 3gvdH1 ILE 164 HG12 -0.05 0.07 -0.11 -0.04 1.49 1.36 3gvdH1 ILE 164 HG13 -0.05 -0.08 -0.50 -0.04 1.21 0.53 3gvdH1 ILE 164 HG23 -0.11 0.03 -0.11 -0.04 0.93 0.70 3gvdH1 ILE 164 HD13 -0.12 -0.00 -0.17 -0.04 0.88 0.55 3gvdH1 GLY 165 H -0.03 0.46 0.17 -0.55 8.43 8.48 3gvdH1 GLY 165 HA2 -0.15 0.08 0.43 -0.51 4.01 3.85 3gvdH1 GLY 165 HA3 -0.41 0.03 0.27 -0.51 4.01 3.39 3gvdH1 GLU 166 H -0.61 0.14 0.09 -0.55 8.60 7.67 3gvdH1 GLU 166 HA -0.77 -0.04 0.24 -0.75 4.29 2.97 3gvdH1 GLU 166 HB2 -0.74 0.01 0.12 -0.04 2.09 1.44 3gvdH1 GLU 166 HB3 -0.37 -0.02 0.07 -0.04 1.99 1.63 3gvdH1 GLU 166 HG2 -0.33 0.08 -0.20 -0.04 2.34 1.84 3gvdH1 GLU 166 HG3 -1.06 -0.05 -0.01 -0.04 2.34 1.17 3gvdH1 THR 167 H -0.57 0.04 -0.23 -0.55 8.28 6.97 3gvdH1 THR 167 HA -0.09 0.27 0.49 -0.75 4.39 4.31 3gvdH1 THR 167 HB 0.03 0.05 0.11 -0.04 4.32 4.47 3gvdH1 THR 167 HG23 0.01 0.01 -0.21 -0.04 1.22 0.98 3gvdH1 ALA 168 H -0.19 0.43 -0.41 -0.55 8.40 7.68 3gvdH1 ALA 168 HA 0.01 0.33 0.70 -0.75 4.34 4.63 3gvdH1 ALA 168 HB3 -0.07 -0.02 -0.05 -0.04 1.41 1.24 3gvdH1 VAL 169 H -0.01 0.49 0.26 -0.55 8.24 8.43 3gvdH1 VAL 169 HA -0.03 0.35 0.91 -0.75 4.13 4.62 3gvdH1 VAL 169 HB -0.00 -0.11 0.17 -0.04 2.12 2.14 3gvdH1 VAL 169 HG13 -0.00 0.01 -0.22 -0.04 0.97 0.72 3gvdH1 VAL 169 HG23 0.01 0.01 -0.12 -0.04 0.95 0.80 3gvdH1 VAL 170 H -0.06 0.41 0.09 -0.55 8.24 8.14 3gvdH1 VAL 170 HA -0.03 0.11 0.87 -0.75 4.13 4.33 3gvdH1 VAL 170 HB -0.09 -0.08 0.10 -0.04 2.12 2.02 3gvdH1 VAL 170 HG13 -0.04 0.05 -0.22 -0.04 0.97 0.72 3gvdH1 VAL 170 HG23 -0.07 -0.01 -0.16 -0.04 0.95 0.67 3gvdH1 GLU 171 H -0.02 0.69 0.10 -0.55 8.60 8.83 3gvdH1 GLU 171 HA -0.00 0.08 0.56 -0.75 4.29 4.17 3gvdH1 GLU 171 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 3gvdH1 GLU 171 HB3 0.00 -0.20 0.22 -0.04 1.99 1.97 3gvdH1 GLU 171 HG2 0.00 0.00 -0.05 -0.04 2.34 2.26 3gvdH1 GLU 171 HG3 -0.01 0.26 -0.04 -0.04 2.34 2.51 3gvdH1 ASN 172 H 0.01 0.04 0.13 -0.55 8.53 8.16 3gvdH1 ASN 172 HA 0.01 0.18 0.48 -0.75 4.76 4.68 3gvdH1 ASN 172 HB2 0.02 -0.05 0.14 -0.04 2.88 2.95 3gvdH1 ASN 172 HB3 0.03 0.06 0.04 -0.04 2.79 2.87 3gvdH1 ASN 172 HD21 0.07 -0.01 0.02 -0.04 7.03 7.07 3gvdH1 ASN 172 HD22 0.04 0.04 0.02 -0.04 7.74 7.81 3gvdH1 ASP 173 H 0.02 0.54 0.24 -0.55 8.40 8.65 3gvdH1 ASP 173 HA 0.02 0.39 0.47 -0.75 4.63 4.75 3gvdH1 ASP 173 HB2 0.02 0.00 -0.18 -0.04 2.71 2.51 3gvdH1 ASP 173 HB3 0.02 -0.04 0.17 -0.04 2.70 2.81 3gvdH1 VAL 174 H 0.00 0.23 -0.03 -0.55 8.24 7.90 3gvdH1 VAL 174 HA -0.00 0.22 0.83 -0.75 4.13 4.42 3gvdH1 VAL 174 HB -0.02 -0.02 -0.19 -0.04 2.12 1.85 3gvdH1 VAL 174 HG13 -0.02 0.03 -0.23 -0.04 0.97 0.70 3gvdH1 VAL 174 HG23 -0.01 -0.01 -0.47 -0.04 0.95 0.42 3gvdH1 SER 175 H -0.00 0.64 0.33 -0.55 8.46 8.88 3gvdH1 SER 175 HA -0.01 0.08 1.13 -0.75 4.49 4.94 3gvdH1 SER 175 HB2 0.00 -0.06 0.17 -0.04 3.95 4.03 3gvdH1 SER 175 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.88 3gvdH1 ILE 176 H -0.01 0.67 0.34 -0.55 8.25 8.70 3gvdH1 ILE 176 HA -0.00 0.20 1.10 -0.75 4.18 4.72 3gvdH1 ILE 176 HB -0.02 -0.02 0.03 -0.04 1.89 1.84 3gvdH1 ILE 176 HG12 -0.02 0.06 -0.23 -0.04 1.49 1.26 3gvdH1 ILE 176 HG13 -0.02 -0.16 -0.70 -0.04 1.21 0.29 3gvdH1 ILE 176 HG23 -0.01 0.05 -0.11 -0.04 0.93 0.81 3gvdH1 ILE 176 HD13 -0.04 -0.01 -0.19 -0.04 0.88 0.60 3gvdH1 LEU 177 H 0.01 0.47 0.17 -0.55 8.37 8.47 3gvdH1 LEU 177 HA 0.01 0.14 0.87 -0.75 4.35 4.62 3gvdH1 LEU 177 HB2 0.03 0.09 -0.01 -0.04 1.64 1.71 3gvdH1 LEU 177 HB3 0.06 -0.13 0.16 -0.04 1.64 1.68 3gvdH1 LEU 177 HG 0.01 -0.02 -0.02 -0.04 1.64 1.57 3gvdH1 LEU 177 HD13 0.01 -0.02 -0.22 -0.04 0.93 0.65 3gvdH1 LEU 177 HD23 0.07 -0.02 0.02 -0.04 0.89 0.92 3gvdH1 GLN 178 H 0.08 0.04 0.14 -0.55 8.47 8.18 3gvdH1 GLN 178 HA 0.05 0.16 0.19 -0.75 4.36 4.00 3gvdH1 GLN 178 HB2 0.05 0.21 -0.03 -0.04 2.15 2.33 3gvdH1 GLN 178 HB3 0.12 -0.08 -0.01 -0.04 2.02 2.01 3gvdH1 GLN 178 HG2 0.04 -0.06 -0.10 -0.04 2.40 2.23 3gvdH1 GLN 178 HG3 0.02 0.04 -0.05 -0.04 2.39 2.35 3gvdH1 GLN 178 HE21 0.10 0.00 0.02 -0.04 6.97 7.05 3gvdH1 GLN 178 HE22 0.02 0.04 -0.00 -0.04 7.69 7.70 3gvdH1 SER 179 H 0.03 0.81 0.20 -0.55 8.46 8.94 3gvdH1 SER 179 HA 0.02 0.11 0.16 -0.75 4.49 4.02 3gvdH1 SER 179 HB2 0.02 -0.06 -0.21 -0.04 3.95 3.66 3gvdH1 SER 179 HB3 0.01 0.00 0.24 -0.04 3.93 4.14 3gvdH1 VAL 180 H 0.01 0.17 -0.40 -0.55 8.24 7.47 3gvdH1 VAL 180 HA 0.00 0.34 0.87 -0.75 4.13 4.59 3gvdH1 VAL 180 HB 0.00 0.01 0.05 -0.04 2.12 2.14 3gvdH1 VAL 180 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.68 3gvdH1 VAL 180 HG23 0.01 -0.03 -0.16 -0.04 0.95 0.72 3gvdH1 THR 181 H -0.00 0.53 0.27 -0.55 8.28 8.53 3gvdH1 THR 181 HA 0.01 0.14 1.05 -0.75 4.39 4.83 3gvdH1 THR 181 HB 0.00 -0.01 0.21 -0.04 4.32 4.48 3gvdH1 THR 181 HG23 0.01 -0.04 -0.21 -0.04 1.22 0.94 3gvdH1 LEU 182 H 0.01 1.02 0.35 -0.55 8.37 9.20 3gvdH1 LEU 182 HA 0.01 0.18 0.91 -0.75 4.35 4.70 3gvdH1 LEU 182 HB2 -0.01 -0.10 0.37 -0.04 1.64 1.86 3gvdH1 LEU 182 HB3 0.01 0.00 0.13 -0.04 1.64 1.75 3gvdH1 LEU 182 HG -0.02 0.03 -0.13 -0.04 1.64 1.48 3gvdH1 LEU 182 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 3gvdH1 LEU 182 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.81 3gvdH1 GLY 183 H 0.01 0.61 0.02 -0.55 8.43 8.52 3gvdH1 GLY 183 HA2 0.10 0.01 0.53 -0.51 4.01 4.14 3gvdH1 GLY 183 HA3 -0.00 0.02 0.21 -0.51 4.01 3.73 3gvdH1 GLY 184 H -0.16 0.06 0.13 -0.55 8.43 7.91 3gvdH1 GLY 184 HA2 -0.43 0.53 0.98 -0.51 4.01 4.58 3gvdH1 GLY 184 HA3 -0.76 -0.04 0.25 -0.51 4.01 2.94 3gvdH1 THR 185 H -0.19 0.32 0.27 -0.55 8.28 8.14 3gvdH1 THR 185 HA -0.07 0.14 0.84 -0.75 4.39 4.54 3gvdH1 THR 185 HB -0.07 0.04 -0.11 -0.04 4.32 4.14 3gvdH1 THR 185 HG23 -0.06 0.01 0.03 -0.04 1.22 1.15 3gvdH1 GLY 186 H -0.04 0.09 0.11 -0.55 8.43 8.04 3gvdH1 GLY 186 HA2 -0.02 -0.00 0.36 -0.51 4.01 3.83 3gvdH1 GLY 186 HA3 -0.03 0.15 0.43 -0.51 4.01 4.05 3gvdH1 LYS 187 H -0.01 0.12 0.13 -0.55 8.42 8.11 3gvdH1 LYS 187 HA -0.00 0.21 0.75 -0.75 4.32 4.52 3gvdH1 LYS 187 HB2 0.00 0.02 0.15 -0.04 1.87 2.00 3gvdH1 LYS 187 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.76 3gvdH1 LYS 187 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.40 3gvdH1 LYS 187 HG3 0.00 0.04 -0.28 -0.04 1.46 1.18 3gvdH1 LYS 187 HD2 0.00 -0.00 0.00 -0.04 1.69 1.66 3gvdH1 LYS 187 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 3gvdH1 LYS 187 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 3gvdH1 LYS 187 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.94 3gvdH1 THR 188 H -0.01 0.18 -0.22 -0.55 8.28 7.68 3gvdH1 THR 188 HA 0.01 0.14 0.89 -0.75 4.39 4.68 3gvdH1 THR 188 HB -0.00 -0.14 -0.00 -0.04 4.32 4.13 3gvdH1 THR 188 HG23 0.00 0.11 -0.14 -0.04 1.22 1.15 3gvdH1 SER 189 H 0.02 0.05 0.13 -0.55 8.46 8.11 3gvdH1 SER 189 HA 0.03 0.07 0.36 -0.75 4.49 4.19 3gvdH1 SER 189 HB2 0.03 -0.01 0.09 -0.04 3.95 4.01 3gvdH1 SER 189 HB3 0.03 -0.03 0.06 -0.04 3.93 3.96 3gvdH1 GLY 190 H 0.03 0.03 0.10 -0.55 8.43 8.05 3gvdH1 GLY 190 HA2 0.03 -0.03 0.31 -0.51 4.01 3.81 3gvdH1 GLY 190 HA3 0.02 0.22 0.74 -0.51 4.01 4.48 3gvdH1 ASP 191 H 0.02 0.10 0.12 -0.55 8.40 8.09 3gvdH1 ASP 191 HA 0.05 -0.02 0.39 -0.75 4.63 4.29 3gvdH1 ASP 191 HB2 0.02 -0.04 0.17 -0.04 2.71 2.82 3gvdH1 ASP 191 HB3 0.01 0.02 0.15 -0.04 2.70 2.85 3gvdH1 ARG 192 H 0.09 -0.08 0.27 -0.55 8.46 8.19 3gvdH1 ARG 192 HA -0.05 0.08 0.75 -0.75 4.34 4.36 3gvdH1 ARG 192 HB2 -0.15 -0.22 0.24 -0.04 1.90 1.73 3gvdH1 ARG 192 HB3 -0.05 0.16 -0.27 -0.04 1.80 1.61 3gvdH1 ARG 192 HG2 0.07 0.14 0.03 -0.04 1.67 1.87 3gvdH1 ARG 192 HG3 -0.46 -0.16 -0.19 -0.04 1.67 0.82 3gvdH1 ARG 192 HD2 -0.09 0.15 -0.02 -0.04 3.22 3.21 3gvdH1 ARG 192 HD3 -0.01 0.23 -0.09 -0.04 3.22 3.32 3gvdH1 HIS 193 H 0.12 0.01 0.12 -0.55 8.41 8.11 3gvdH1 HIS 193 HA -0.03 0.36 0.58 -0.75 4.63 4.79 3gvdH1 HIS 193 HB2 -0.05 0.03 -0.67 -0.04 3.26 2.54 3gvdH1 HIS 193 HB3 -0.04 0.13 -0.27 -0.04 3.20 2.98 3gvdH1 HIS 193 HD2 -0.05 0.28 -0.06 -0.04 6.97 7.11 3gvdH1 HIS 193 HE1 -0.09 0.09 -0.07 -0.04 7.75 7.63 3gvdH1 PRO 194 HA 0.00 0.04 0.40 -0.51 4.44 4.38 3gvdH1 PRO 194 HB2 -0.00 -0.08 -0.17 -0.04 2.28 1.99 3gvdH1 PRO 194 HB3 -0.01 -0.02 -0.13 -0.04 2.02 1.82 3gvdH1 PRO 194 HG2 0.00 -0.04 0.01 -0.04 2.03 1.96 3gvdH1 PRO 194 HG3 -0.01 0.17 -0.23 -0.04 2.03 1.92 3gvdH1 PRO 194 HD2 0.07 -0.04 -0.02 -0.04 3.68 3.65 3gvdH1 PRO 194 HD3 0.05 0.28 0.02 -0.04 3.65 3.95 3gvdH1 LYS 195 H -0.00 0.72 0.41 -0.55 8.42 9.00 3gvdH1 LYS 195 HA -0.00 0.21 1.11 -0.75 4.32 4.89 3gvdH1 LYS 195 HB2 -0.00 -0.10 0.12 -0.04 1.87 1.84 3gvdH1 LYS 195 HB3 -0.00 -0.02 0.01 -0.04 1.79 1.74 3gvdH1 LYS 195 HG2 0.01 0.13 -0.27 -0.04 1.46 1.29 3gvdH1 LYS 195 HG3 0.01 0.04 -0.18 -0.04 1.46 1.29 3gvdH1 LYS 195 HD2 0.01 -0.07 -0.09 -0.04 1.69 1.50 3gvdH1 LYS 195 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 3gvdH1 LYS 195 HE2 0.01 -0.03 -0.11 -0.04 2.99 2.82 3gvdH1 LYS 195 HE3 0.01 -0.05 -0.07 -0.04 2.99 2.84 3gvdH1 ILE 196 H -0.02 0.92 0.37 -0.55 8.25 8.98 3gvdH1 ILE 196 HA -0.02 0.12 0.88 -0.75 4.18 4.40 3gvdH1 ILE 196 HB -0.03 -0.06 0.26 -0.04 1.89 2.02 3gvdH1 ILE 196 HG12 -0.02 0.01 -0.09 -0.04 1.49 1.34 3gvdH1 ILE 196 HG13 -0.02 -0.04 -0.19 -0.04 1.21 0.91 3gvdH1 ILE 196 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.75 3gvdH1 ILE 196 HD13 -0.02 0.02 -0.13 -0.04 0.88 0.71 3gvdH1 ARG 197 H -0.03 0.51 0.25 -0.55 8.46 8.64 3gvdH1 ARG 197 HA -0.01 0.06 0.64 -0.75 4.34 4.27 3gvdH1 ARG 197 HB2 -0.04 0.04 -0.19 -0.04 1.90 1.67 3gvdH1 ARG 197 HB3 -0.02 -0.11 0.12 -0.04 1.80 1.75 3gvdH1 ARG 197 HG2 -0.02 0.26 -0.04 -0.04 1.67 1.83 3gvdH1 ARG 197 HG3 -0.02 -0.11 -0.04 -0.04 1.67 1.45 3gvdH1 ARG 197 HD2 -0.01 -0.04 -0.07 -0.04 3.22 3.06 3gvdH1 ARG 197 HD3 -0.01 0.02 -0.41 -0.04 3.22 2.78 3gvdH1 GLU 198 H -0.01 0.03 0.18 -0.55 8.60 8.25 3gvdH1 GLU 198 HA -0.01 0.35 0.27 -0.75 4.29 4.15 3gvdH1 GLU 198 HB2 0.00 -0.07 0.12 -0.04 2.09 2.10 3gvdH1 GLU 198 HB3 0.01 0.07 0.09 -0.04 1.99 2.12 3gvdH1 GLU 198 HG2 0.01 0.07 0.12 -0.04 2.34 2.50 3gvdH1 GLU 198 HG3 0.00 -0.09 0.17 -0.04 2.34 2.39 3gvdH1 GLY 199 H -0.00 0.64 0.31 -0.55 8.43 8.84 3gvdH1 GLY 199 HA2 0.01 -0.04 0.48 -0.51 4.01 3.95 3gvdH1 GLY 199 HA3 -0.01 0.09 0.84 -0.51 4.01 4.42 3gvdH1 VAL 200 H -0.02 0.27 -0.12 -0.55 8.24 7.81 3gvdH1 VAL 200 HA -0.02 0.30 0.27 -0.75 4.13 3.93 3gvdH1 VAL 200 HB -0.02 0.01 0.07 -0.04 2.12 2.13 3gvdH1 VAL 200 HG13 -0.02 -0.01 -0.28 -0.04 0.97 0.62 3gvdH1 VAL 200 HG23 -0.05 -0.06 -0.00 -0.04 0.95 0.81 3gvdH1 MET 201 H -0.00 0.45 0.34 -0.55 8.47 8.71 3gvdH1 MET 201 HA 0.00 0.29 1.05 -0.75 4.52 5.10 3gvdH1 MET 201 HB2 0.01 -0.04 -0.25 -0.04 2.15 1.83 3gvdH1 MET 201 HB3 0.02 -0.02 -0.03 -0.04 2.03 1.96 3gvdH1 MET 201 HG2 0.01 -0.01 -0.06 -0.04 2.63 2.54 3gvdH1 MET 201 HG3 0.02 -0.01 -0.07 -0.04 2.56 2.45 3gvdH1 MET 201 HE3 0.05 0.02 -0.19 -0.04 2.10 1.93 3gvdH1 ILE 202 H 0.00 0.50 0.23 -0.55 8.25 8.43 3gvdH1 ILE 202 HA -0.00 0.15 1.06 -0.75 4.18 4.64 3gvdH1 ILE 202 HB -0.01 -0.05 0.18 -0.04 1.89 1.97 3gvdH1 ILE 202 HG12 -0.02 0.01 -0.18 -0.04 1.49 1.26 3gvdH1 ILE 202 HG13 -0.01 -0.09 -0.60 -0.04 1.21 0.46 3gvdH1 ILE 202 HG23 -0.01 0.05 -0.14 -0.04 0.93 0.79 3gvdH1 ILE 202 HD13 -0.02 -0.00 -0.15 -0.04 0.88 0.66 3gvdH1 GLY 203 H 0.01 0.64 0.12 -0.55 8.43 8.66 3gvdH1 GLY 203 HA2 0.03 0.01 0.33 -0.51 4.01 3.87 3gvdH1 GLY 203 HA3 0.05 -0.03 0.33 -0.51 4.01 3.85 3gvdH1 ALA 204 H 0.04 0.05 0.18 -0.55 8.40 8.12 3gvdH1 ALA 204 HA 0.03 0.28 0.29 -0.75 4.34 4.19 3gvdH1 ALA 204 HB3 0.04 -0.02 0.08 -0.04 1.41 1.47 3gvdH1 GLY 205 H 0.02 0.58 0.07 -0.55 8.43 8.55 3gvdH1 GLY 205 HA2 0.01 0.20 0.37 -0.51 4.01 4.09 3gvdH1 GLY 205 HA3 0.01 -0.05 0.32 -0.51 4.01 3.78 3gvdH1 ALA 206 H 0.00 0.24 -0.48 -0.55 8.40 7.62 3gvdH1 ALA 206 HA -0.02 0.13 0.54 -0.75 4.34 4.24 3gvdH1 ALA 206 HB3 -0.02 -0.00 -0.02 -0.04 1.41 1.33 3gvdH1 LYS 207 H -0.02 0.60 0.33 -0.55 8.42 8.77 3gvdH1 LYS 207 HA -0.01 0.14 1.06 -0.75 4.32 4.76 3gvdH1 LYS 207 HB2 -0.02 -0.09 0.21 -0.04 1.87 1.94 3gvdH1 LYS 207 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 3gvdH1 LYS 207 HG2 -0.01 0.18 -0.07 -0.04 1.46 1.52 3gvdH1 LYS 207 HG3 -0.01 -0.07 -0.01 -0.04 1.46 1.33 3gvdH1 LYS 207 HD2 -0.00 -0.09 0.01 -0.04 1.69 1.56 3gvdH1 LYS 207 HD3 -0.00 0.14 -0.37 -0.04 1.68 1.41 3gvdH1 LYS 207 HE2 0.00 -0.09 -0.03 -0.04 2.99 2.83 3gvdH1 LYS 207 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 3gvdH1 ILE 208 H -0.01 0.65 0.23 -0.55 8.25 8.57 3gvdH1 ILE 208 HA -0.02 0.07 1.02 -0.75 4.18 4.49 3gvdH1 ILE 208 HB -0.01 0.02 0.19 -0.04 1.89 2.04 3gvdH1 ILE 208 HG12 -0.03 -0.03 -0.12 -0.04 1.49 1.27 3gvdH1 ILE 208 HG13 -0.02 -0.08 -0.40 -0.04 1.21 0.67 3gvdH1 ILE 208 HG23 -0.02 0.00 -0.19 -0.04 0.93 0.68 3gvdH1 ILE 208 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 3gvdH1 LEU 209 H -0.03 0.68 0.27 -0.55 8.37 8.75 3gvdH1 LEU 209 HA -0.05 0.29 0.86 -0.75 4.35 4.70 3gvdH1 LEU 209 HB2 -0.03 -0.02 -0.04 -0.04 1.64 1.51 3gvdH1 LEU 209 HB3 -0.05 0.00 -0.13 -0.04 1.64 1.42 3gvdH1 LEU 209 HG -0.02 0.01 -0.34 -0.04 1.64 1.25 3gvdH1 LEU 209 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 3gvdH1 LEU 209 HD23 -0.03 0.03 -0.28 -0.04 0.89 0.58 3gvdH1 GLY 210 H -0.10 0.30 0.16 -0.55 8.43 8.24 3gvdH1 GLY 210 HA2 -0.09 -0.01 0.36 -0.51 4.01 3.76 3gvdH1 GLY 210 HA3 -0.05 0.06 0.39 -0.51 4.01 3.90 3gvdH1 ASN 211 H -0.04 0.11 -0.01 -0.55 8.53 8.03 3gvdH1 ASN 211 HA -0.01 0.25 0.09 -0.75 4.76 4.34 3gvdH1 ASN 211 HB2 -0.02 -0.01 -0.23 -0.04 2.88 2.58 3gvdH1 ASN 211 HB3 -0.02 -0.03 0.12 -0.04 2.79 2.83 3gvdH1 ASN 211 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.89 3gvdH1 ASN 211 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.72 3gvdH1 ILE 212 H -0.01 0.41 -0.17 -0.55 8.25 7.93 3gvdH1 ILE 212 HA -0.01 0.17 0.86 -0.75 4.18 4.44 3gvdH1 ILE 212 HB -0.02 -0.12 -0.16 -0.04 1.89 1.56 3gvdH1 ILE 212 HG12 -0.02 0.19 -0.45 -0.04 1.49 1.17 3gvdH1 ILE 212 HG13 -0.02 -0.10 -0.51 -0.04 1.21 0.54 3gvdH1 ILE 212 HG23 -0.02 0.02 -0.40 -0.04 0.93 0.50 3gvdH1 ILE 212 HD13 -0.02 0.05 -0.67 -0.04 0.88 0.20 3gvdH1 GLU 213 H -0.01 0.12 0.14 -0.55 8.60 8.30 3gvdH1 GLU 213 HA -0.01 0.26 1.10 -0.75 4.29 4.88 3gvdH1 GLU 213 HB2 -0.01 0.14 0.08 -0.04 2.09 2.26 3gvdH1 GLU 213 HB3 -0.01 -0.04 -0.04 -0.04 1.99 1.86 3gvdH1 GLU 213 HG2 -0.01 -0.06 -0.03 -0.04 2.34 2.20 3gvdH1 GLU 213 HG3 -0.02 0.02 -0.49 -0.04 2.34 1.81 3gvdH1 VAL 214 H -0.02 0.50 0.19 -0.55 8.24 8.36 3gvdH1 VAL 214 HA -0.03 0.19 0.80 -0.75 4.13 4.34 3gvdH1 VAL 214 HB -0.03 0.02 0.05 -0.04 2.12 2.12 3gvdH1 VAL 214 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 3gvdH1 VAL 214 HG23 -0.03 -0.00 -0.14 -0.04 0.95 0.73 3gvdH1 GLY 215 H -0.04 0.60 -0.07 -0.55 8.43 8.37 3gvdH1 GLY 215 HA2 -0.04 0.00 0.15 -0.51 4.01 3.62 3gvdH1 GLY 215 HA3 -0.06 -0.05 0.24 -0.51 4.01 3.63 3gvdH1 ARG 216 H -0.09 0.05 0.17 -0.55 8.46 8.03 3gvdH1 ARG 216 HA -0.10 0.18 0.40 -0.75 4.34 4.07 3gvdH1 ARG 216 HB2 -0.08 -0.08 0.22 -0.04 1.90 1.92 3gvdH1 ARG 216 HB3 -0.21 0.05 0.09 -0.04 1.80 1.68 3gvdH1 ARG 216 HG2 -0.04 0.16 0.11 -0.04 1.67 1.86 3gvdH1 ARG 216 HG3 -0.02 -0.08 0.10 -0.04 1.67 1.63 3gvdH1 ARG 216 HD2 0.04 -0.03 0.04 -0.04 3.22 3.23 3gvdH1 ARG 216 HD3 0.08 0.05 -0.00 -0.04 3.22 3.30 3gvdH1 GLY 217 H -0.11 0.62 0.42 -0.55 8.43 8.81 3gvdH1 GLY 217 HA2 -0.05 -0.11 0.37 -0.51 4.01 3.71 3gvdH1 GLY 217 HA3 -0.14 0.20 0.49 -0.51 4.01 4.05 3gvdH1 ALA 218 H -0.09 0.21 -0.10 -0.55 8.40 7.87 3gvdH1 ALA 218 HA -0.02 0.21 0.93 -0.75 4.34 4.70 3gvdH1 ALA 218 HB3 -0.04 0.00 -0.05 -0.04 1.41 1.27 3gvdH1 LYS 219 H 0.00 0.63 0.38 -0.55 8.42 8.87 3gvdH1 LYS 219 HA 0.01 0.19 0.95 -0.75 4.32 4.71 3gvdH1 LYS 219 HB2 0.04 0.01 -0.07 -0.04 1.87 1.80 3gvdH1 LYS 219 HB3 0.04 -0.08 0.08 -0.04 1.79 1.79 3gvdH1 LYS 219 HG2 0.04 0.03 -0.23 -0.04 1.46 1.26 3gvdH1 LYS 219 HG3 0.05 -0.00 -0.04 -0.04 1.46 1.43 3gvdH1 LYS 219 HD2 0.10 -0.06 -0.16 -0.04 1.69 1.52 3gvdH1 LYS 219 HD3 0.12 -0.02 -0.22 -0.04 1.68 1.52 3gvdH1 LYS 219 HE2 0.07 0.06 0.01 -0.04 2.99 3.09 3gvdH1 LYS 219 HE3 0.07 -0.12 -0.03 -0.04 2.99 2.88 3gvdH1 ILE 220 H -0.01 0.72 0.31 -0.55 8.25 8.72 3gvdH1 ILE 220 HA -0.07 0.18 1.10 -0.75 4.18 4.65 3gvdH1 ILE 220 HB -0.03 -0.04 0.19 -0.04 1.89 1.97 3gvdH1 ILE 220 HG12 -0.04 -0.01 -0.11 -0.04 1.49 1.30 3gvdH1 ILE 220 HG13 -0.04 0.03 -0.11 -0.04 1.21 1.04 3gvdH1 ILE 220 HG23 -0.06 0.03 -0.15 -0.04 0.93 0.71 3gvdH1 ILE 220 HD13 -0.03 -0.05 -0.29 -0.04 0.88 0.48 3gvdH1 GLY 221 H -0.21 0.64 0.26 -0.55 8.43 8.58 3gvdH1 GLY 221 HA2 0.07 -0.00 0.28 -0.51 4.01 3.84 3gvdH1 GLY 221 HA3 -0.65 0.02 0.29 -0.51 4.01 3.17 3gvdH1 ALA 222 H 0.20 0.09 0.17 -0.55 8.40 8.31 3gvdH1 ALA 222 HA 0.04 0.08 0.28 -0.75 4.34 3.98 3gvdH1 ALA 222 HB3 0.10 -0.01 0.12 -0.04 1.41 1.58 3gvdH1 GLY 223 H 0.01 0.41 0.04 -0.55 8.43 8.35 3gvdH1 GLY 223 HA2 0.01 0.09 0.13 -0.51 4.01 3.73 3gvdH1 GLY 223 HA3 0.03 -0.01 0.27 -0.51 4.01 3.79 3gvdH1 SER 224 H -0.05 0.23 -0.24 -0.55 8.46 7.85 3gvdH1 SER 224 HA -0.07 0.23 0.68 -0.75 4.49 4.57 3gvdH1 SER 224 HB2 -0.11 0.01 -0.03 -0.04 3.95 3.78 3gvdH1 SER 224 HB3 -0.12 -0.04 -0.10 -0.04 3.93 3.62 3gvdH1 VAL 225 H -0.05 0.38 0.29 -0.55 8.24 8.32 3gvdH1 VAL 225 HA -0.03 0.38 1.06 -0.75 4.13 4.79 3gvdH1 VAL 225 HB -0.02 -0.15 0.26 -0.04 2.12 2.17 3gvdH1 VAL 225 HG13 -0.02 -0.00 -0.03 -0.04 0.97 0.87 3gvdH1 VAL 225 HG23 -0.02 0.03 0.01 -0.04 0.95 0.93 3gvdH1 VAL 226 H -0.03 0.64 0.27 -0.55 8.24 8.56 3gvdH1 VAL 226 HA -0.04 0.06 0.90 -0.75 4.13 4.30 3gvdH1 VAL 226 HB -0.03 -0.03 0.09 -0.04 2.12 2.11 3gvdH1 VAL 226 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.68 3gvdH1 VAL 226 HG23 -0.05 0.01 -0.25 -0.04 0.95 0.62 3gvdH1 LEU 227 H -0.03 0.14 0.18 -0.55 8.37 8.12 3gvdH1 LEU 227 HA -0.03 0.31 0.90 -0.75 4.35 4.78 3gvdH1 LEU 227 HB2 -0.02 0.00 0.01 -0.04 1.64 1.59 3gvdH1 LEU 227 HB3 -0.02 -0.01 0.08 -0.04 1.64 1.65 3gvdH1 LEU 227 HG -0.02 -0.02 -0.17 -0.04 1.64 1.39 3gvdH1 LEU 227 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 3gvdH1 LEU 227 HD23 -0.02 0.03 -0.21 -0.04 0.89 0.65 3gvdH1 GLN 228 H -0.02 0.06 0.03 -0.55 8.47 7.99 3gvdH1 GLN 228 HA -0.02 0.20 1.00 -0.75 4.36 4.79 3gvdH1 GLN 228 HB2 -0.02 0.02 0.00 -0.04 2.15 2.11 3gvdH1 GLN 228 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 3gvdH1 GLN 228 HG2 -0.01 0.05 -0.11 -0.04 2.40 2.28 3gvdH1 GLN 228 HG3 -0.02 -0.15 -0.39 -0.04 2.39 1.79 3gvdH1 GLN 228 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 3gvdH1 GLN 228 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 3gvdH1 SER 229 H -0.01 0.09 0.10 -0.55 8.46 8.09 3gvdH1 SER 229 HA -0.02 0.16 0.47 -0.75 4.49 4.36 3gvdH1 SER 229 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 3gvdH1 SER 229 HB3 -0.01 0.06 0.01 -0.04 3.93 3.94 3gvdH1 VAL 230 H -0.02 0.57 0.40 -0.55 8.24 8.64 3gvdH1 VAL 230 HA -0.02 0.18 0.84 -0.75 4.13 4.37 3gvdH1 VAL 230 HB -0.03 -0.12 0.19 -0.04 2.12 2.12 3gvdH1 VAL 230 HG13 -0.02 0.04 -0.24 -0.04 0.97 0.71 3gvdH1 VAL 230 HG23 -0.03 0.03 -0.12 -0.04 0.95 0.79 3gvdH1 PRO 231 HA -0.01 -0.03 0.31 -0.51 4.44 4.20 3gvdH1 PRO 231 HB2 0.01 0.19 -0.05 -0.04 2.28 2.39 3gvdH1 PRO 231 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 3gvdH1 PRO 231 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 3gvdH1 PRO 231 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 3gvdH1 PRO 231 HD2 -0.00 0.08 0.14 -0.04 3.68 3.86 3gvdH1 PRO 231 HD3 -0.01 0.23 0.22 -0.04 3.65 4.05 3gvdH1 ALA 232 H -0.01 0.02 0.15 -0.55 8.40 8.01 3gvdH1 ALA 232 HA -0.12 0.01 0.20 -0.75 4.34 3.67 3gvdH1 ALA 232 HB3 -0.07 -0.00 0.12 -0.04 1.41 1.42 3gvdH1 HIS 233 H -0.38 0.61 -0.05 -0.55 8.41 8.04 3gvdH1 HIS 233 HA 0.01 0.36 0.36 -0.75 4.63 4.60 3gvdH1 HIS 233 HB2 0.01 -0.02 -0.02 -0.04 3.26 3.19 3gvdH1 HIS 233 HB3 0.01 -0.01 0.20 -0.04 3.20 3.36 3gvdH1 HIS 233 HD2 0.01 -0.10 -0.12 -0.04 6.97 6.71 3gvdH1 HIS 233 HE1 0.01 -0.05 0.00 -0.04 7.75 7.66 3gvdH1 THR 234 H 0.01 0.14 -0.09 -0.55 8.28 7.79 3gvdH1 THR 234 HA 0.05 0.13 0.74 -0.75 4.39 4.55 3gvdH1 THR 234 HB 0.02 -0.01 0.33 -0.04 4.32 4.61 3gvdH1 THR 234 HG23 0.03 0.05 -0.16 -0.04 1.22 1.10 3gvdH1 THR 235 H 0.02 0.73 0.38 -0.55 8.28 8.86 3gvdH1 THR 235 HA 0.01 0.29 1.08 -0.75 4.39 5.01 3gvdH1 THR 235 HB 0.05 -0.10 -0.31 -0.04 4.32 3.92 3gvdH1 THR 235 HG23 0.06 0.00 -0.17 -0.04 1.22 1.07 3gvdH1 ALA 236 H -0.06 0.51 0.32 -0.55 8.40 8.62 3gvdH1 ALA 236 HA -0.06 0.26 1.08 -0.75 4.34 4.87 3gvdH1 ALA 236 HB3 -0.06 -0.00 -0.09 -0.04 1.41 1.22 3gvdH1 ALA 237 H -0.13 0.52 0.36 -0.55 8.40 8.60 3gvdH1 ALA 237 HA -0.32 0.14 0.49 -0.75 4.34 3.90 3gvdH1 ALA 237 HB3 -0.88 0.01 0.03 -0.04 1.41 0.52 3gvdH1 GLY 238 H -0.20 0.18 0.05 -0.55 8.43 7.91 3gvdH1 GLY 238 HA2 -0.03 0.00 0.27 -0.51 4.01 3.74 3gvdH1 GLY 238 HA3 -0.05 0.34 0.78 -0.51 4.01 4.58 3gvdH1 VAL 239 H -0.01 0.22 -0.01 -0.55 8.24 7.88 3gvdH1 VAL 239 HA -0.03 0.02 0.71 -0.75 4.13 4.08 3gvdH1 VAL 239 HB -0.00 -0.03 0.21 -0.04 2.12 2.26 3gvdH1 VAL 239 HG13 -0.01 -0.00 -0.00 -0.04 0.97 0.92 3gvdH1 VAL 239 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.86 3gvdH1 PRO 240 HA -0.03 0.10 0.36 -0.51 4.44 4.36 3gvdH1 PRO 240 HB2 -0.02 0.16 -0.04 -0.04 2.28 2.34 3gvdH1 PRO 240 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.05 3gvdH1 PRO 240 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 3gvdH1 PRO 240 HG3 -0.01 -0.00 0.07 -0.04 2.03 2.05 3gvdH1 PRO 240 HD2 -0.01 0.05 0.17 -0.04 3.68 3.85 3gvdH1 PRO 240 HD3 -0.01 0.13 0.47 -0.04 3.65 4.20 3gvdH1 ALA 241 H -0.04 0.52 0.14 -0.55 8.40 8.47 3gvdH1 ALA 241 HA -0.07 0.18 -0.20 -0.75 4.34 3.49 3gvdH1 ALA 241 HB3 -0.07 -0.05 -0.19 -0.04 1.41 1.05 3gvdH1 ARG 242 H -0.06 0.45 0.37 -0.55 8.46 8.67 3gvdH1 ARG 242 HA -0.02 0.07 0.72 -0.75 4.34 4.35 3gvdH1 ARG 242 HB2 -0.02 0.09 -0.21 -0.04 1.90 1.73 3gvdH1 ARG 242 HB3 -0.02 0.01 0.03 -0.04 1.80 1.79 3gvdH1 ARG 242 HG2 -0.00 0.11 -0.05 -0.04 1.67 1.68 3gvdH1 ARG 242 HG3 -0.01 -0.04 0.10 -0.04 1.67 1.68 3gvdH1 ARG 242 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 3gvdH1 ARG 242 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 3gvdH1 ILE 243 H -0.01 0.13 0.18 -0.55 8.25 8.00 3gvdH1 ILE 243 HA -0.01 0.21 0.80 -0.75 4.18 4.42 3gvdH1 ILE 243 HB -0.00 -0.03 0.24 -0.04 1.89 2.06 3gvdH1 ILE 243 HG12 -0.01 -0.03 0.13 -0.04 1.49 1.54 3gvdH1 ILE 243 HG13 -0.00 0.02 0.10 -0.04 1.21 1.29 3gvdH1 ILE 243 HG23 0.01 0.00 0.07 -0.04 0.93 0.97 3gvdH1 ILE 243 HD13 -0.02 0.00 -0.05 -0.04 0.88 0.77 3gvdH1 VAL 244 H 0.00 0.57 0.42 -0.55 8.24 8.68 3gvdH1 VAL 244 HA 0.02 0.19 0.84 -0.75 4.13 4.43 3gvdH1 VAL 244 HB 0.03 -0.06 -0.01 -0.04 2.12 2.04 3gvdH1 VAL 244 HG13 0.08 -0.01 0.10 -0.04 0.97 1.09 3gvdH1 VAL 244 HG23 0.00 0.14 -0.11 -0.04 0.95 0.94 3gvdH1 GLY 245 H 0.02 0.20 0.16 -0.55 8.43 8.26 3gvdH1 GLY 245 HA2 0.03 0.04 0.28 -0.51 4.01 3.85 3gvdH1 GLY 245 HA3 0.04 0.18 0.86 -0.51 4.01 4.58 3gvdH1 LYS 246 H 0.04 0.25 0.17 -0.55 8.42 8.33 3gvdH1 LYS 246 HA 0.04 0.17 0.82 -0.75 4.32 4.60 3gvdH1 LYS 246 HB2 0.03 -0.14 -0.02 -0.04 1.87 1.70 3gvdH1 LYS 246 HB3 0.03 0.03 -0.04 -0.04 1.79 1.76 3gvdH1 LYS 246 HG2 0.05 0.24 0.21 -0.04 1.46 1.92 3gvdH1 LYS 246 HG3 0.03 -0.13 0.03 -0.04 1.46 1.35 3gvdH1 LYS 246 HD2 0.04 0.15 -0.10 -0.04 1.69 1.74 3gvdH1 LYS 246 HD3 0.08 0.09 0.03 -0.04 1.68 1.85 3gvdH1 LYS 246 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 3gvdH1 LYS 246 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.93 3gvdH1 PRO 247 HA 0.05 -0.01 0.51 -0.51 4.44 4.48 3gvdH1 PRO 247 HB2 0.07 0.30 -0.05 -0.04 2.28 2.57 3gvdH1 PRO 247 HB3 0.06 -0.10 0.04 -0.04 2.02 1.97 3gvdH1 PRO 247 HG2 0.06 0.28 0.04 -0.04 2.03 2.36 3gvdH1 PRO 247 HG3 0.05 -0.05 -0.13 -0.04 2.03 1.86 3gvdH1 PRO 247 HD2 0.08 0.22 -0.11 -0.04 3.68 3.84 3gvdH1 PRO 247 HD3 0.05 -0.07 -0.31 -0.04 3.65 3.29 3gvdH1 GLU 248 H 0.04 0.08 0.14 -0.55 8.60 8.31 3gvdH1 GLU 248 HA 0.01 0.07 0.47 -0.75 4.29 4.09 3gvdH1 GLU 248 HB2 0.02 -0.04 0.06 -0.04 2.09 2.08 3gvdH1 GLU 248 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 3gvdH1 GLU 248 HG2 0.01 -0.01 0.05 -0.04 2.34 2.36 3gvdH1 GLU 248 HG3 0.02 0.05 0.09 -0.04 2.34 2.46 3gvdH1 SER 249 H 0.04 0.03 -0.10 -0.55 8.46 7.88 3gvdH1 SER 249 HA 0.02 0.16 0.58 -0.75 4.49 4.49 3gvdH1 SER 249 HB2 0.03 -0.08 -0.11 -0.04 3.95 3.75 3gvdH1 SER 249 HB3 0.02 0.03 -0.06 -0.04 3.93 3.88 3gvdH1 ASP 250 H 0.03 0.08 0.10 -0.55 8.40 8.06 3gvdH1 ASP 250 HA 0.08 0.19 0.48 -0.75 4.63 4.62 3gvdH1 ASP 250 HB2 -0.00 0.02 0.13 -0.04 2.71 2.82 3gvdH1 ASP 250 HB3 0.04 -0.09 0.12 -0.04 2.70 2.73 3gvdH1 LYS 251 H 0.05 0.03 -0.09 -0.55 8.42 7.86 3gvdH1 LYS 251 HA 0.05 0.28 1.05 -0.75 4.32 4.95 3gvdH1 LYS 251 HB2 0.03 -0.05 0.24 -0.04 1.87 2.05 3gvdH1 LYS 251 HB3 0.03 0.00 0.21 -0.04 1.79 1.99 3gvdH1 LYS 251 HG2 0.06 -0.06 -0.16 -0.04 1.46 1.26 3gvdH1 LYS 251 HG3 0.04 -0.00 0.02 -0.04 1.46 1.48 3gvdH1 LYS 251 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 3gvdH1 LYS 251 HD3 0.04 0.07 0.04 -0.04 1.68 1.79 3gvdH1 LYS 251 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.93 3gvdH1 LYS 251 HE3 0.04 -0.03 -0.08 -0.04 2.99 2.89 3gvdH1 PRO 252 HA 0.04 -0.11 0.31 -0.51 4.44 4.17 3gvdH1 PRO 252 HB2 0.02 0.09 -0.02 -0.04 2.28 2.33 3gvdH1 PRO 252 HB3 0.04 -0.07 0.00 -0.04 2.02 1.95 3gvdH1 PRO 252 HG2 0.03 0.14 -0.49 -0.04 2.03 1.68 3gvdH1 PRO 252 HG3 0.06 -0.01 -0.07 -0.04 2.03 1.96 3gvdH1 PRO 252 HD2 0.04 0.01 0.16 -0.04 3.68 3.85 3gvdH1 PRO 252 HD3 0.09 0.30 -0.65 -0.04 3.65 3.35 3gvdH1 SER 253 H 0.02 0.52 -0.41 -0.55 8.46 8.05 3gvdH1 SER 253 HA 0.01 0.00 0.32 -0.75 4.49 4.07 3gvdH1 SER 253 HB2 0.01 -0.09 -0.25 -0.04 3.95 3.57 3gvdH1 SER 253 HB3 0.00 0.21 -0.45 -0.04 3.93 3.65 3gvdH1 LEU 254 H 0.02 0.46 -0.12 -0.55 8.37 8.19 3gvdH1 LEU 254 HA 0.01 0.07 0.41 -0.75 4.35 4.09 3gvdH1 LEU 254 HB2 0.02 0.12 0.14 -0.04 1.64 1.88 3gvdH1 LEU 254 HB3 0.02 0.00 -0.04 -0.04 1.64 1.58 3gvdH1 LEU 254 HG 0.02 -0.00 0.02 -0.04 1.64 1.63 3gvdH1 LEU 254 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.84 3gvdH1 LEU 254 HD23 0.02 -0.02 0.05 -0.04 0.89 0.91 3gvdH1 ASP 255 H 0.02 0.19 -0.33 -0.55 8.40 7.73 3gvdH1 ASP 255 HA 0.01 0.24 0.47 -0.75 4.63 4.60 3gvdH1 ASP 255 HB2 0.03 -0.03 0.00 -0.04 2.71 2.66 3gvdH1 ASP 255 HB3 0.02 -0.01 0.04 -0.04 2.70 2.72 3gvdH1 MET 256 H 0.02 0.29 -0.05 -0.55 8.47 8.19 3gvdH1 MET 256 HA 0.03 0.02 0.23 -0.75 4.52 4.05 3gvdH1 MET 256 HB2 0.02 0.16 -0.22 -0.04 2.15 2.07 3gvdH1 MET 256 HB3 0.02 -0.11 0.11 -0.04 2.03 2.01 3gvdH1 MET 256 HG2 0.01 0.13 -0.29 -0.04 2.63 2.43 3gvdH1 MET 256 HG3 -0.00 -0.00 -0.09 -0.04 2.56 2.42 3gvdH1 MET 256 HE3 0.01 -0.04 -0.11 -0.04 2.10 1.92 3gvdH1 ASP 257 H 0.05 0.01 -0.44 -0.55 8.40 7.47 3gvdH1 ASP 257 HA 0.10 0.06 0.61 -0.75 4.63 4.64 3gvdH1 ASP 257 HB2 0.06 0.07 0.06 -0.04 2.71 2.85 3gvdH1 ASP 257 HB3 0.07 -0.04 0.11 -0.04 2.70 2.80 3gvdH1 GLN 258 H 0.08 0.15 0.17 -0.55 8.47 8.31 3gvdH1 GLN 258 HA 0.06 0.20 0.56 -0.75 4.36 4.43 3gvdH1 GLN 258 HB2 -0.11 -0.00 0.11 -0.04 2.15 2.11 3gvdH1 GLN 258 HB3 -0.04 -0.06 0.20 -0.04 2.02 2.08 3gvdH1 GLN 258 HG2 0.02 0.28 -0.04 -0.04 2.40 2.61 3gvdH1 GLN 258 HG3 -0.00 -0.03 0.04 -0.04 2.39 2.35 3gvdH1 GLN 258 HE21 0.03 -0.05 -0.16 -0.04 6.97 6.75 3gvdH1 GLN 258 HE22 0.03 0.13 -0.10 -0.04 7.69 7.70 3gvdH1 HIS 259 H 0.22 0.10 -0.33 -0.55 8.41 7.85 3gvdH1 HIS 259 HA -0.11 0.14 0.56 -0.75 4.63 4.47 3gvdH1 HIS 259 HB2 0.00 -0.01 0.02 -0.04 3.26 3.23 3gvdH1 HIS 259 HB3 -0.05 0.05 -0.06 -0.04 3.20 3.10 3gvdH1 HIS 259 HD2 -0.07 0.04 -0.02 -0.04 6.97 6.87 3gvdH1 HIS 259 HE1 -0.02 0.03 -0.00 -0.04 7.75 7.71 3gvdH1 PHE 260 H -0.41 0.22 0.06 -0.55 8.34 7.66 3gvdH1 PHE 260 HA 0.05 0.28 0.45 -0.75 4.62 4.64 3gvdH1 PHE 260 HB2 0.02 0.02 -0.06 -0.04 3.15 3.09 3gvdH1 PHE 260 HB3 0.02 0.06 -0.20 -0.04 3.06 2.90 3gvdH1 PHE 260 HD2 0.01 0.02 -0.10 -0.04 7.28 7.17 3gvdH1 PHE 260 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.33 3gvdH1 PHE 260 HZ -0.01 0.09 -0.02 -0.04 7.32 7.34