============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 4 0.840 -3.715 27.451 11.360 -99.200 -91.000 PHE 7 1.000 5.085 25.060 10.197 -99.200 -91.000 HIS 12 0.900 9.582 12.840 13.244 -99.200 -91.000 PHE 24 1.000 -1.410 23.183 24.856 -99.200 -91.000 HIS 27 0.900 -7.898 23.350 15.666 -99.200 -91.000 TRP 28 1.040 -2.264 19.619 12.584 -99.200 -91.000 TRP6 28 1.020 0.006 19.773 13.196 -99.200 -91.000 TYR 29 0.840 -1.081 26.151 4.893 -99.200 -91.000 TYR 32 0.840 -7.652 31.125 10.927 -99.200 -91.000 TYR 33 0.840 -10.040 26.406 16.170 -99.200 -91.000 TYR 44 0.840 1.737 38.280 11.735 -99.200 -91.000 HIS 61 0.900 11.644 35.269 9.686 -99.200 -91.000 TYR 80 0.840 17.232 27.292 14.784 -99.200 -91.000 HIS 87 0.900 28.675 21.814 12.512 -99.200 -91.000 PHE 89 1.000 32.286 21.437 23.209 -99.200 -91.000 HIS 95 0.900 43.176 20.567 15.472 -99.200 -91.000 PHE 110 1.000 47.002 0.000 15.381 -99.200 -91.000 TYR 119 0.840 39.292 16.669 33.513 -99.200 -91.000 TYR 128 0.840 28.140 33.125 28.277 -99.200 -91.000 HIS 137 0.900 24.980 22.189 29.397 -99.200 -91.000 PHE 142 1.000 33.319 17.214 25.939 -99.200 -91.000 TYR 148 0.840 35.637 41.135 24.248 -99.200 -91.000 PHE 168 1.000 42.164 35.293 19.982 -99.200 -91.000 PHE 173 1.000 40.837 23.291 22.723 -99.200 -91.000 PHE 217 1.000 47.899 33.431 13.564 -99.200 -91.000 TRP 225 1.040 45.353 22.545 12.925 -99.200 -91.000 TRP6 225 1.020 44.429 21.039 11.369 -99.200 -91.000 TYR 226 0.840 38.867 30.293 10.728 -99.200 -91.000 TRP 231 1.040 35.680 30.527 2.863 -99.200 -91.000 TRP6 231 1.020 37.538 29.753 4.086 -99.200 -91.000 TRP 232 1.040 35.914 35.799 5.193 -99.200 -91.000 TRP6 232 1.020 37.371 34.031 5.730 -99.200 -91.000 HIS 250 0.900 25.979 29.943 7.488 -99.200 -91.000 PHE 266 1.000 4.728 21.772 17.510 -99.200 -91.000 PHE 272 1.000 2.689 32.976 26.157 -99.200 -91.000 PHE 273 1.000 -0.979 29.634 25.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gvxA1 LEU 1 HA -0.25 -0.10 0.31 -0.75 4.35 3.56 3gvxA1 LEU 1 HB2 -0.12 -0.00 0.11 -0.04 1.64 1.58 3gvxA1 LEU 1 HB3 -0.07 -0.06 -0.05 -0.04 1.64 1.42 3gvxA1 LEU 1 HG -0.20 0.09 0.08 -0.04 1.64 1.57 3gvxA1 LEU 1 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.82 3gvxA1 LEU 1 HD23 -0.11 -0.03 -0.01 -0.04 0.89 0.71 3gvxA1 ASP 2 H 0.03 -0.31 0.21 -0.55 8.40 7.79 3gvxA1 ASP 2 HA 0.04 0.27 0.63 -0.75 4.63 4.81 3gvxA1 ASP 2 HB2 0.08 0.36 0.36 -0.04 2.71 3.47 3gvxA1 ASP 2 HB3 0.16 -0.08 -0.03 -0.04 2.70 2.71 3gvxA1 VAL 3 H 0.00 0.66 0.40 -0.55 8.24 8.76 3gvxA1 VAL 3 HA 0.03 0.29 0.94 -0.75 4.13 4.64 3gvxA1 VAL 3 HB -0.26 -0.07 0.04 -0.04 2.12 1.79 3gvxA1 VAL 3 HG13 -0.21 -0.02 -0.21 -0.04 0.97 0.49 3gvxA1 VAL 3 HG23 -0.13 -0.00 -0.26 -0.04 0.95 0.52 3gvxA1 TYR 4 H 0.07 0.71 0.43 -0.55 8.29 8.95 3gvxA1 TYR 4 HA -0.19 0.28 1.18 -0.75 4.56 5.07 3gvxA1 TYR 4 HB2 -0.03 0.05 -0.01 -0.04 3.06 3.03 3gvxA1 TYR 4 HB3 -0.01 -0.01 0.19 -0.04 2.98 3.11 3gvxA1 TYR 4 HD2 0.06 0.01 -0.20 -0.04 7.15 6.98 3gvxA1 TYR 4 HE2 0.22 0.03 -0.57 -0.04 6.85 6.49 3gvxA1 VAL 5 H -0.71 0.75 0.33 -0.55 8.24 8.07 3gvxA1 VAL 5 HA -0.44 0.10 0.87 -0.75 4.13 3.90 3gvxA1 VAL 5 HB -0.61 -0.04 0.32 -0.04 2.12 1.75 3gvxA1 VAL 5 HG13 -0.79 -0.02 -0.09 -0.04 0.97 0.04 3gvxA1 VAL 5 HG23 -0.80 0.02 -0.03 -0.04 0.95 0.10 3gvxA1 ASN 6 H -0.31 0.72 0.29 -0.55 8.53 8.68 3gvxA1 ASN 6 HA -0.37 0.07 0.59 -0.75 4.76 4.30 3gvxA1 ASN 6 HB2 0.03 0.01 0.04 -0.04 2.88 2.91 3gvxA1 ASN 6 HB3 0.09 0.04 0.22 -0.04 2.79 3.11 3gvxA1 ASN 6 HD21 0.18 -0.06 -0.16 -0.04 7.03 6.95 3gvxA1 ASN 6 HD22 0.17 0.31 0.07 -0.04 7.74 8.25 3gvxA1 PHE 7 H -0.43 0.46 -0.23 -0.55 8.34 7.59 3gvxA1 PHE 7 HA -0.66 0.08 0.40 -0.75 4.62 3.68 3gvxA1 PHE 7 HB2 -0.13 0.05 0.06 -0.04 3.15 3.09 3gvxA1 PHE 7 HB3 -0.14 0.05 0.05 -0.04 3.06 2.98 3gvxA1 PHE 7 HD2 -0.01 0.14 -0.42 -0.04 7.28 6.95 3gvxA1 PHE 7 HE2 0.04 -0.01 -0.29 -0.04 7.38 7.08 3gvxA1 PHE 7 HZ 0.00 -0.01 -0.16 -0.04 7.32 7.11 3gvxA1 PRO 8 HA 0.24 0.09 0.46 -0.51 4.44 4.72 3gvxA1 PRO 8 HB2 0.13 -0.01 0.11 -0.04 2.28 2.46 3gvxA1 PRO 8 HB3 0.16 0.04 0.05 -0.04 2.02 2.23 3gvxA1 PRO 8 HG2 0.10 0.04 0.07 -0.04 2.03 2.20 3gvxA1 PRO 8 HG3 0.29 0.06 0.02 -0.04 2.03 2.36 3gvxA1 PRO 8 HD2 0.02 0.10 0.19 -0.04 3.68 3.94 3gvxA1 PRO 8 HD3 -0.52 0.12 0.16 -0.04 3.65 3.37 3gvxA1 ALA 9 H 0.14 0.24 0.24 -0.55 8.40 8.48 3gvxA1 ALA 9 HA 0.20 0.11 0.98 -0.75 4.34 4.87 3gvxA1 ALA 9 HB3 0.17 0.00 0.03 -0.04 1.41 1.57 3gvxA1 ASP 10 H 0.07 0.12 0.13 -0.55 8.40 8.16 3gvxA1 ASP 10 HA -0.03 0.21 0.50 -0.75 4.63 4.54 3gvxA1 ASP 10 HB2 0.01 -0.09 0.24 -0.04 2.71 2.83 3gvxA1 ASP 10 HB3 0.03 0.13 0.14 -0.04 2.70 2.96 3gvxA1 GLY 11 H -0.04 0.20 0.19 -0.55 8.43 8.23 3gvxA1 GLY 11 HA2 -0.17 0.16 0.44 -0.51 4.01 3.93 3gvxA1 GLY 11 HA3 -0.06 0.12 0.35 -0.51 4.01 3.91 3gvxA1 HIS 12 H 0.09 0.08 -0.14 -0.55 8.41 7.90 3gvxA1 HIS 12 HA -0.01 0.17 0.52 -0.75 4.63 4.55 3gvxA1 HIS 12 HB2 -0.00 0.02 0.09 -0.04 3.26 3.33 3gvxA1 HIS 12 HB3 0.01 0.01 0.02 -0.04 3.20 3.20 3gvxA1 HIS 12 HD2 0.00 0.02 0.03 -0.04 6.97 6.98 3gvxA1 HIS 12 HE1 0.01 0.03 -0.00 -0.04 7.75 7.74 3gvxA1 VAL 13 H 0.05 0.09 -0.29 -0.55 8.24 7.54 3gvxA1 VAL 13 HA 0.08 0.09 0.42 -0.75 4.13 3.96 3gvxA1 VAL 13 HB 0.08 0.15 0.01 -0.04 2.12 2.32 3gvxA1 VAL 13 HG13 0.45 0.02 -0.17 -0.04 0.97 1.23 3gvxA1 VAL 13 HG23 0.16 -0.01 0.04 -0.04 0.95 1.09 3gvxA1 ARG 14 H -0.17 0.36 -0.24 -0.55 8.46 7.85 3gvxA1 ARG 14 HA -0.13 0.05 0.33 -0.75 4.34 3.84 3gvxA1 ARG 14 HB2 -0.36 -0.00 0.13 -0.04 1.90 1.62 3gvxA1 ARG 14 HB3 -0.35 0.01 -0.06 -0.04 1.80 1.35 3gvxA1 ARG 14 HG2 -1.60 -0.00 -0.01 -0.04 1.67 0.02 3gvxA1 ARG 14 HG3 -2.53 -0.06 -0.03 -0.04 1.67 -0.99 3gvxA1 ARG 14 HD2 -0.86 0.15 -0.09 -0.04 3.22 2.37 3gvxA1 ARG 14 HD3 -0.52 -0.11 -0.20 -0.04 3.22 2.34 3gvxA1 GLU 15 H -0.07 0.24 -0.54 -0.55 8.60 7.69 3gvxA1 GLU 15 HA -0.02 0.06 0.45 -0.75 4.29 4.02 3gvxA1 GLU 15 HB2 -0.06 0.07 0.26 -0.04 2.09 2.33 3gvxA1 GLU 15 HB3 -0.09 0.02 0.01 -0.04 1.99 1.89 3gvxA1 GLU 15 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.31 3gvxA1 GLU 15 HG3 0.04 -0.04 0.01 -0.04 2.34 2.30 3gvxA1 ILE 16 H -0.05 0.42 -0.12 -0.55 8.25 7.95 3gvxA1 ILE 16 HA 0.02 0.03 0.39 -0.75 4.18 3.87 3gvxA1 ILE 16 HB 0.14 0.12 0.12 -0.04 1.89 2.24 3gvxA1 ILE 16 HG12 -0.10 -0.02 0.03 -0.04 1.49 1.36 3gvxA1 ILE 16 HG13 -0.31 0.13 0.13 -0.04 1.21 1.12 3gvxA1 ILE 16 HG23 0.18 -0.01 -0.13 -0.04 0.93 0.92 3gvxA1 ILE 16 HD13 -0.17 -0.03 -0.01 -0.04 0.88 0.63 3gvxA1 ALA 17 H 0.19 0.39 -0.37 -0.55 8.40 8.05 3gvxA1 ALA 17 HA -0.32 -0.00 0.33 -0.75 4.34 3.60 3gvxA1 ALA 17 HB3 -0.12 0.04 0.01 -0.04 1.41 1.29 3gvxA1 LYS 18 H 0.04 0.40 -0.26 -0.55 8.42 8.04 3gvxA1 LYS 18 HA 0.01 0.02 0.25 -0.75 4.32 3.85 3gvxA1 LYS 18 HB2 0.01 0.11 0.21 -0.04 1.87 2.16 3gvxA1 LYS 18 HB3 0.01 -0.02 -0.10 -0.04 1.79 1.64 3gvxA1 LYS 18 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 3gvxA1 LYS 18 HG3 0.03 0.00 0.04 -0.04 1.46 1.48 3gvxA1 LYS 18 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.62 3gvxA1 LYS 18 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 3gvxA1 LYS 18 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 3gvxA1 LYS 18 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 3gvxA1 THR 19 H 0.02 0.31 -0.39 -0.55 8.28 7.67 3gvxA1 THR 19 HA 0.02 0.05 0.49 -0.75 4.39 4.20 3gvxA1 THR 19 HB 0.03 0.07 0.17 -0.04 4.32 4.55 3gvxA1 THR 19 HG23 0.02 -0.02 -0.10 -0.04 1.22 1.08 3gvxA1 VAL 20 H 0.03 0.67 0.08 -0.55 8.24 8.47 3gvxA1 VAL 20 HA 0.04 0.08 0.46 -0.75 4.13 3.95 3gvxA1 VAL 20 HB 0.08 -0.02 0.02 -0.04 2.12 2.16 3gvxA1 VAL 20 HG13 0.06 -0.02 -0.31 -0.04 0.97 0.67 3gvxA1 VAL 20 HG23 0.09 0.01 0.02 -0.04 0.95 1.02 3gvxA1 LEU 21 H -0.08 0.67 -0.09 -0.55 8.37 8.32 3gvxA1 LEU 21 HA -0.03 0.23 0.74 -0.75 4.35 4.53 3gvxA1 LEU 21 HB2 -0.29 0.05 0.05 -0.04 1.64 1.41 3gvxA1 LEU 21 HB3 -0.37 -0.10 0.05 -0.04 1.64 1.18 3gvxA1 LEU 21 HG -0.33 -0.08 -0.22 -0.04 1.64 0.97 3gvxA1 LEU 21 HD13 -0.67 -0.04 -0.07 -0.04 0.93 0.11 3gvxA1 LEU 21 HD23 -1.00 0.05 -0.11 -0.04 0.89 -0.22 3gvxA1 ASP 22 H 0.09 0.27 -0.55 -0.55 8.40 7.66 3gvxA1 ASP 22 HA 0.06 0.02 0.51 -0.75 4.63 4.46 3gvxA1 ASP 22 HB2 0.04 0.18 0.12 -0.04 2.71 3.01 3gvxA1 ASP 22 HB3 0.06 -0.00 0.08 -0.04 2.70 2.79 3gvxA1 GLY 23 H 0.03 0.13 0.24 -0.55 8.43 8.29 3gvxA1 GLY 23 HA2 -0.07 -0.07 0.34 -0.51 4.01 3.70 3gvxA1 GLY 23 HA3 -0.09 0.20 0.77 -0.51 4.01 4.37 3gvxA1 PHE 24 H 0.17 0.41 0.02 -0.55 8.34 8.38 3gvxA1 PHE 24 HA -0.09 0.16 0.85 -0.75 4.62 4.78 3gvxA1 PHE 24 HB2 -0.12 0.23 -0.02 -0.04 3.15 3.20 3gvxA1 PHE 24 HB3 -0.13 -0.14 -0.05 -0.04 3.06 2.70 3gvxA1 PHE 24 HD2 -0.09 -0.02 -0.38 -0.04 7.28 6.75 3gvxA1 PHE 24 HE2 -0.09 0.06 -0.14 -0.04 7.38 7.17 3gvxA1 PHE 24 HZ 0.12 0.05 -0.11 -0.04 7.32 7.34 3gvxA1 ASP 25 H 0.03 -0.15 0.24 -0.55 8.40 7.97 3gvxA1 ASP 25 HA -0.12 0.16 0.87 -0.75 4.63 4.80 3gvxA1 ASP 25 HB2 -0.06 -0.07 0.17 -0.04 2.71 2.71 3gvxA1 ASP 25 HB3 -0.20 0.07 0.01 -0.04 2.70 2.54 3gvxA1 LEU 26 H -0.22 0.18 0.13 -0.55 8.37 7.91 3gvxA1 LEU 26 HA -0.42 0.23 1.02 -0.75 4.35 4.43 3gvxA1 LEU 26 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 3gvxA1 LEU 26 HB3 -0.63 -0.00 -0.04 -0.04 1.64 0.92 3gvxA1 LEU 26 HG -0.13 0.00 -0.27 -0.04 1.64 1.20 3gvxA1 LEU 26 HD13 0.06 0.02 -0.19 -0.04 0.93 0.78 3gvxA1 LEU 26 HD23 -0.45 0.02 -0.12 -0.04 0.89 0.30 3gvxA1 HIS 27 H -0.54 0.56 0.43 -0.55 8.41 8.32 3gvxA1 HIS 27 HA -0.08 0.10 0.84 -0.75 4.63 4.75 3gvxA1 HIS 27 HB2 0.04 -0.03 0.11 -0.04 3.26 3.34 3gvxA1 HIS 27 HB3 0.05 0.14 0.02 -0.04 3.20 3.37 3gvxA1 HIS 27 HD2 -0.34 0.03 -0.21 -0.04 6.97 6.40 3gvxA1 HIS 27 HE1 -0.51 -0.02 -0.09 -0.04 7.75 7.08 3gvxA1 TRP 28 H 0.31 0.24 0.17 -0.55 7.97 8.15 3gvxA1 TRP 28 HA -0.04 0.15 1.16 -0.75 4.62 5.14 3gvxA1 TRP 28 HB2 0.05 -0.00 0.04 -0.04 3.23 3.27 3gvxA1 TRP 28 HB3 0.01 0.08 0.09 -0.04 3.23 3.37 3gvxA1 TRP 28 HD1 -0.04 0.05 -0.11 -0.04 7.22 7.08 3gvxA1 TRP 28 HE1 -0.11 0.04 -0.16 -0.04 10.20 9.93 3gvxA1 TRP 28 HE3 -0.13 0.06 0.09 -0.04 7.59 7.57 3gvxA1 TRP 28 HZ2 -0.14 0.05 -0.04 -0.04 7.44 7.26 3gvxA1 TRP 28 HZ3 -0.01 -0.04 -0.10 -0.04 7.13 6.94 3gvxA1 TRP 28 HH2 -0.03 0.02 -0.17 -0.04 7.19 6.97 3gvxA1 TYR 29 H 0.19 0.42 0.26 -0.55 8.29 8.61 3gvxA1 TYR 29 HA 0.36 -0.03 0.23 -0.75 4.56 4.38 3gvxA1 TYR 29 HB2 -0.07 0.08 0.17 -0.04 3.06 3.20 3gvxA1 TYR 29 HB3 0.06 0.06 -0.10 -0.04 2.98 2.95 3gvxA1 TYR 29 HD2 0.18 -0.01 -0.27 -0.04 7.15 7.00 3gvxA1 TYR 29 HE2 0.12 0.00 -0.06 -0.04 6.85 6.87 3gvxA1 PRO 30 HA -0.60 0.01 0.28 -0.51 4.44 3.63 3gvxA1 PRO 30 HB2 -0.28 0.02 0.12 -0.04 2.28 2.10 3gvxA1 PRO 30 HB3 -0.79 0.01 0.07 -0.04 2.02 1.26 3gvxA1 PRO 30 HG2 -0.06 0.05 -0.04 -0.04 2.03 1.94 3gvxA1 PRO 30 HG3 -0.10 0.02 0.06 -0.04 2.03 1.97 3gvxA1 PRO 30 HD2 0.04 0.11 0.25 -0.04 3.68 4.04 3gvxA1 PRO 30 HD3 -0.00 0.07 0.21 -0.04 3.65 3.89 3gvxA1 ASP 31 H 0.17 0.47 0.06 -0.55 8.40 8.56 3gvxA1 ASP 31 HA 0.07 0.07 0.61 -0.75 4.63 4.62 3gvxA1 ASP 31 HB2 0.19 0.00 0.23 -0.04 2.71 3.09 3gvxA1 ASP 31 HB3 0.10 0.02 0.07 -0.04 2.70 2.85 3gvxA1 TYR 32 H 0.11 0.38 0.15 -0.55 8.29 8.38 3gvxA1 TYR 32 HA -1.00 -0.03 0.16 -0.75 4.56 2.93 3gvxA1 TYR 32 HB2 -0.13 0.02 0.03 -0.04 3.06 2.94 3gvxA1 TYR 32 HB3 -0.14 -0.01 0.07 -0.04 2.98 2.85 3gvxA1 TYR 32 HD2 -0.28 -0.02 -0.16 -0.04 7.15 6.64 3gvxA1 TYR 32 HE2 -0.13 0.03 -0.14 -0.04 6.85 6.57 3gvxA1 TYR 33 H -1.74 0.21 0.09 -0.55 8.29 6.30 3gvxA1 TYR 33 HA -0.73 0.14 0.74 -0.75 4.56 3.96 3gvxA1 TYR 33 HB2 -0.58 0.13 -0.16 -0.04 3.06 2.41 3gvxA1 TYR 33 HB3 -0.58 -0.05 -0.08 -0.04 2.98 2.23 3gvxA1 TYR 33 HD2 -0.43 -0.02 -0.35 -0.04 7.15 6.31 3gvxA1 TYR 33 HE2 -0.19 0.03 -0.11 -0.04 6.85 6.54 3gvxA1 ASP 34 H -1.15 0.17 0.02 -0.55 8.40 6.89 3gvxA1 ASP 34 HA -0.32 0.11 0.44 -0.75 4.63 4.11 3gvxA1 ASP 34 HB2 -0.25 0.02 0.10 -0.04 2.71 2.54 3gvxA1 ASP 34 HB3 -0.42 0.05 0.21 -0.04 2.70 2.50 3gvxA1 ALA 35 H -0.05 0.26 0.11 -0.55 8.40 8.18 3gvxA1 ALA 35 HA 0.08 0.31 1.06 -0.75 4.34 5.04 3gvxA1 ALA 35 HB3 0.18 0.10 -0.26 -0.04 1.41 1.39 3gvxA1 GLU 36 H 0.06 0.38 0.22 -0.55 8.60 8.72 3gvxA1 GLU 36 HA 0.10 0.56 0.50 -0.75 4.29 4.70 3gvxA1 GLU 36 HB2 -0.06 0.18 0.19 -0.04 2.09 2.37 3gvxA1 GLU 36 HB3 0.14 -0.07 0.09 -0.04 1.99 2.11 3gvxA1 GLU 36 HG2 0.00 -0.03 0.10 -0.04 2.34 2.37 3gvxA1 GLU 36 HG3 0.06 0.09 0.13 -0.04 2.34 2.58 3gvxA1 ALA 37 H 0.11 0.26 -0.03 -0.55 8.40 8.19 3gvxA1 ALA 37 HA 0.11 0.16 0.91 -0.75 4.34 4.76 3gvxA1 ALA 37 HB3 0.24 0.02 -0.05 -0.04 1.41 1.58 3gvxA1 GLN 38 H 0.06 0.31 0.21 -0.55 8.47 8.50 3gvxA1 GLN 38 HA 0.06 0.20 1.10 -0.75 4.36 4.97 3gvxA1 GLN 38 HB2 0.25 0.09 0.19 -0.04 2.15 2.63 3gvxA1 GLN 38 HB3 0.18 -0.01 -0.07 -0.04 2.02 2.07 3gvxA1 GLN 38 HG2 0.13 0.00 0.01 -0.04 2.40 2.50 3gvxA1 GLN 38 HG3 0.14 0.01 -0.31 -0.04 2.39 2.19 3gvxA1 GLN 38 HE21 0.41 0.07 0.08 -0.04 6.97 7.49 3gvxA1 GLN 38 HE22 0.34 0.01 0.01 -0.04 7.69 8.01 3gvxA1 VAL 39 H -0.04 0.46 0.28 -0.55 8.24 8.39 3gvxA1 VAL 39 HA 0.08 0.31 0.92 -0.75 4.13 4.69 3gvxA1 VAL 39 HB 0.03 -0.13 0.11 -0.04 2.12 2.09 3gvxA1 VAL 39 HG13 0.21 0.02 -0.15 -0.04 0.97 1.00 3gvxA1 VAL 39 HG23 0.16 0.01 -0.16 -0.04 0.95 0.92 3gvxA1 ILE 40 H 0.13 0.80 0.27 -0.55 8.25 8.90 3gvxA1 ILE 40 HA 0.32 0.17 0.99 -0.75 4.18 4.90 3gvxA1 ILE 40 HB 0.16 -0.01 -0.14 -0.04 1.89 1.86 3gvxA1 ILE 40 HG12 0.08 0.09 -0.36 -0.04 1.49 1.26 3gvxA1 ILE 40 HG13 0.09 -0.02 -0.59 -0.04 1.21 0.65 3gvxA1 ILE 40 HG23 0.16 0.01 -0.40 -0.04 0.93 0.66 3gvxA1 ILE 40 HD13 0.12 -0.02 -0.47 -0.04 0.88 0.47 3gvxA1 LYS 41 H 0.12 0.16 0.07 -0.55 8.42 8.21 3gvxA1 LYS 41 HA -0.08 0.09 0.84 -0.75 4.32 4.41 3gvxA1 LYS 41 HB2 -0.05 -0.05 0.25 -0.04 1.87 1.97 3gvxA1 LYS 41 HB3 -0.09 0.04 0.08 -0.04 1.79 1.78 3gvxA1 LYS 41 HG2 -0.47 -0.00 -0.03 -0.04 1.46 0.91 3gvxA1 LYS 41 HG3 -0.81 0.02 -0.12 -0.04 1.46 0.52 3gvxA1 LYS 41 HD2 -0.17 -0.00 0.03 -0.04 1.69 1.51 3gvxA1 LYS 41 HD3 -0.22 0.02 -0.02 -0.04 1.68 1.42 3gvxA1 LYS 41 HE2 -0.41 -0.02 -0.07 -0.04 2.99 2.45 3gvxA1 LYS 41 HE3 -0.84 0.01 -0.07 -0.04 2.99 2.04 3gvxA1 ASP 42 H 0.05 0.04 0.20 -0.55 8.40 8.14 3gvxA1 ASP 42 HA 0.21 0.22 0.90 -0.75 4.63 5.20 3gvxA1 ASP 42 HB2 0.05 -0.02 0.11 -0.04 2.71 2.81 3gvxA1 ASP 42 HB3 0.10 0.06 0.01 -0.04 2.70 2.83 3gvxA1 ARG 43 H 0.06 -0.01 0.19 -0.55 8.46 8.15 3gvxA1 ARG 43 HA 0.01 0.25 1.18 -0.75 4.34 5.02 3gvxA1 ARG 43 HB2 0.02 -0.04 0.12 -0.04 1.90 1.96 3gvxA1 ARG 43 HB3 -0.04 0.13 0.00 -0.04 1.80 1.85 3gvxA1 ARG 43 HG2 -0.08 0.05 0.02 -0.04 1.67 1.62 3gvxA1 ARG 43 HG3 -0.00 -0.08 -0.17 -0.04 1.67 1.38 3gvxA1 ARG 43 HD2 -0.04 0.05 0.01 -0.04 3.22 3.21 3gvxA1 ARG 43 HD3 -0.03 0.01 0.00 -0.04 3.22 3.16 3gvxA1 TYR 44 H -0.41 0.19 0.18 -0.55 8.29 7.71 3gvxA1 TYR 44 HA 0.10 0.22 0.88 -0.75 4.56 5.01 3gvxA1 TYR 44 HB2 0.07 0.00 -0.04 -0.04 3.06 3.05 3gvxA1 TYR 44 HB3 0.04 0.04 -0.22 -0.04 2.98 2.80 3gvxA1 TYR 44 HD2 0.02 -0.03 -0.24 -0.04 7.15 6.85 3gvxA1 TYR 44 HE2 -0.01 -0.01 -0.10 -0.04 6.85 6.70 3gvxA1 VAL 45 H 0.30 0.25 0.01 -0.55 8.24 8.25 3gvxA1 VAL 45 HA 0.01 0.12 0.80 -0.75 4.13 4.31 3gvxA1 VAL 45 HB 0.25 -0.03 0.05 -0.04 2.12 2.35 3gvxA1 VAL 45 HG13 -0.25 0.01 -0.15 -0.04 0.97 0.53 3gvxA1 VAL 45 HG23 0.05 -0.01 -0.25 -0.04 0.95 0.70 3gvxA1 LEU 46 H 0.12 0.12 0.06 -0.55 8.37 8.12 3gvxA1 LEU 46 HA 0.15 0.09 0.46 -0.75 4.35 4.31 3gvxA1 LEU 46 HB2 0.08 -0.03 0.06 -0.04 1.64 1.71 3gvxA1 LEU 46 HB3 0.08 0.08 0.07 -0.04 1.64 1.84 3gvxA1 LEU 46 HG 0.37 -0.12 -0.04 -0.04 1.64 1.82 3gvxA1 LEU 46 HD13 0.15 0.06 0.06 -0.04 0.93 1.16 3gvxA1 LEU 46 HD23 0.07 0.02 -0.05 -0.04 0.89 0.89 3gvxA1 GLY 47 H 0.08 0.26 0.20 -0.55 8.43 8.43 3gvxA1 GLY 47 HA2 0.05 0.15 0.60 -0.51 4.01 4.30 3gvxA1 GLY 47 HA3 0.10 -0.01 0.30 -0.51 4.01 3.89 3gvxA1 LYS 48 H 0.01 0.13 0.14 -0.55 8.42 8.14 3gvxA1 LYS 48 HA 0.02 0.13 0.49 -0.75 4.32 4.21 3gvxA1 LYS 48 HB2 -0.01 0.04 -0.01 -0.04 1.87 1.85 3gvxA1 LYS 48 HB3 -0.00 0.04 0.07 -0.04 1.79 1.86 3gvxA1 LYS 48 HG2 -0.02 -0.04 0.11 -0.04 1.46 1.47 3gvxA1 LYS 48 HG3 -0.02 0.03 0.04 -0.04 1.46 1.47 3gvxA1 LYS 48 HD2 0.00 0.05 -0.01 -0.04 1.69 1.70 3gvxA1 LYS 48 HD3 0.01 -0.11 -0.10 -0.04 1.68 1.43 3gvxA1 LYS 48 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.95 3gvxA1 LYS 48 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 3gvxA1 ARG 49 H 0.00 -0.02 -0.17 -0.55 8.46 7.72 3gvxA1 ARG 49 HA 0.03 0.27 0.73 -0.75 4.34 4.61 3gvxA1 ARG 49 HB2 -0.01 0.02 -0.33 -0.04 1.90 1.55 3gvxA1 ARG 49 HB3 0.03 0.03 -0.09 -0.04 1.80 1.73 3gvxA1 ARG 49 HG2 0.01 0.05 -0.08 -0.04 1.67 1.61 3gvxA1 ARG 49 HG3 -0.02 -0.18 -0.15 -0.04 1.67 1.29 3gvxA1 ARG 49 HD2 -0.01 0.08 0.00 -0.04 3.22 3.26 3gvxA1 ARG 49 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.16 3gvxA1 THR 50 H 0.05 -0.04 -0.52 -0.55 8.28 7.22 3gvxA1 THR 50 HA 0.08 0.16 0.33 -0.75 4.39 4.21 3gvxA1 THR 50 HB 0.05 0.04 0.00 -0.04 4.32 4.36 3gvxA1 THR 50 HG23 0.05 -0.00 -0.09 -0.04 1.22 1.13 3gvxA1 LYS 51 H 0.11 0.49 0.35 -0.55 8.42 8.81 3gvxA1 LYS 51 HA 0.10 0.22 0.82 -0.75 4.32 4.71 3gvxA1 LYS 51 HB2 0.37 0.15 0.25 -0.04 1.87 2.60 3gvxA1 LYS 51 HB3 0.31 -0.07 0.17 -0.04 1.79 2.16 3gvxA1 LYS 51 HG2 0.16 0.28 -0.11 -0.04 1.46 1.76 3gvxA1 LYS 51 HG3 0.33 -0.07 0.08 -0.04 1.46 1.76 3gvxA1 LYS 51 HD2 0.21 -0.06 0.06 -0.04 1.69 1.86 3gvxA1 LYS 51 HD3 0.13 0.09 0.03 -0.04 1.68 1.89 3gvxA1 LYS 51 HE2 0.09 -0.05 -0.00 -0.04 2.99 2.98 3gvxA1 LYS 51 HE3 0.10 0.05 -0.01 -0.04 2.99 3.09 3gvxA1 ILE 53 HA -0.03 -0.01 0.41 -0.75 4.18 3.80 3gvxA1 ILE 53 HB -0.14 -0.03 0.06 -0.04 1.89 1.74 3gvxA1 ILE 53 HG12 -0.02 -0.06 -0.01 -0.04 1.49 1.36 3gvxA1 ILE 53 HG13 -0.10 0.06 -0.17 -0.04 1.21 0.97 3gvxA1 ILE 53 HG23 -0.05 -0.03 -0.26 -0.04 0.93 0.56 3gvxA1 ILE 53 HD13 -0.32 -0.02 -0.16 -0.04 0.88 0.34 3gvxA1 GLN 54 H -0.01 0.44 0.26 -0.55 8.47 8.62 3gvxA1 GLN 54 HA -0.04 0.16 0.98 -0.75 4.36 4.70 3gvxA1 GLN 54 HB2 -0.03 0.04 -0.01 -0.04 2.15 2.11 3gvxA1 GLN 54 HB3 0.03 -0.13 0.11 -0.04 2.02 2.00 3gvxA1 GLN 54 HG2 0.03 -0.02 -0.10 -0.04 2.40 2.27 3gvxA1 GLN 54 HG3 0.01 0.11 -0.34 -0.04 2.39 2.13 3gvxA1 GLN 54 HE21 -0.00 0.12 -0.13 -0.04 6.97 6.93 3gvxA1 GLN 54 HE22 0.01 0.39 -0.14 -0.04 7.69 7.91 3gvxA1 ALA 55 H -0.01 0.62 0.26 -0.55 8.40 8.73 3gvxA1 ALA 55 HA 0.05 0.16 0.66 -0.75 4.34 4.45 3gvxA1 ALA 55 HB3 0.04 -0.03 0.11 -0.04 1.41 1.48 3gvxA1 ILE 56 H 0.02 0.26 0.29 -0.55 8.25 8.27 3gvxA1 ILE 56 HA 0.01 0.22 0.85 -0.75 4.18 4.51 3gvxA1 ILE 56 HB -0.05 -0.12 0.02 -0.04 1.89 1.70 3gvxA1 ILE 56 HG12 -0.13 0.25 0.16 -0.04 1.49 1.73 3gvxA1 ILE 56 HG13 -0.08 -0.03 -0.21 -0.04 1.21 0.84 3gvxA1 ILE 56 HG23 0.01 0.04 -0.15 -0.04 0.93 0.79 3gvxA1 ILE 56 HD13 -0.37 -0.03 -0.10 -0.04 0.88 0.34 3gvxA1 SER 57 H 0.03 0.07 0.05 -0.55 8.46 8.07 3gvxA1 SER 57 HA -0.09 0.12 0.64 -0.75 4.49 4.41 3gvxA1 SER 57 HB2 -0.20 -0.16 0.14 -0.04 3.95 3.69 3gvxA1 SER 57 HB3 -0.13 0.06 0.10 -0.04 3.93 3.91 3gvxA1 ALA 58 H -0.56 0.14 0.15 -0.55 8.40 7.58 3gvxA1 ALA 58 HA -0.05 0.04 0.21 -0.75 4.34 3.79 3gvxA1 ALA 58 HB3 -0.54 0.00 0.09 -0.04 1.41 0.93 3gvxA1 GLY 59 H -0.10 0.08 -0.03 -0.55 8.43 7.84 3gvxA1 GLY 59 HA2 -0.01 0.23 0.86 -0.51 4.01 4.59 3gvxA1 GLY 59 HA3 -0.00 -0.01 0.31 -0.51 4.01 3.81 3gvxA1 VAL 60 H 0.01 0.11 0.17 -0.55 8.24 7.98 3gvxA1 VAL 60 HA -0.06 0.25 0.90 -0.75 4.13 4.47 3gvxA1 VAL 60 HB -0.09 0.07 0.07 -0.04 2.12 2.13 3gvxA1 VAL 60 HG13 -0.02 0.01 -0.37 -0.04 0.97 0.55 3gvxA1 VAL 60 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.71 3gvxA1 ASP 61 H 0.04 0.01 0.12 -0.55 8.40 8.01 3gvxA1 ASP 61 HA -0.03 0.21 0.56 -0.75 4.63 4.62 3gvxA1 ASP 61 HB2 0.01 0.08 0.17 -0.04 2.71 2.93 3gvxA1 ASP 61 HB3 0.00 -0.01 0.14 -0.04 2.70 2.79 3gvxA1 HIS 62 H -0.03 -0.03 -0.52 -0.55 8.41 7.29 3gvxA1 HIS 62 HA -0.01 0.16 0.61 -0.75 4.63 4.64 3gvxA1 HIS 62 HB2 -0.02 0.03 0.07 -0.04 3.26 3.31 3gvxA1 HIS 62 HB3 -0.03 -0.06 -0.01 -0.04 3.20 3.06 3gvxA1 HIS 62 HD2 -0.04 -0.22 -0.26 -0.04 6.97 6.41 3gvxA1 HIS 62 HE1 -0.02 0.37 0.04 -0.04 7.75 8.09 3gvxA1 ILE 63 H -0.39 0.28 -0.23 -0.55 8.25 7.36 3gvxA1 ILE 63 HA -0.09 0.23 0.91 -0.75 4.18 4.48 3gvxA1 ILE 63 HB -0.02 0.16 0.08 -0.04 1.89 2.07 3gvxA1 ILE 63 HG12 -0.15 -0.01 -0.06 -0.04 1.49 1.24 3gvxA1 ILE 63 HG13 -0.10 -0.06 -0.28 -0.04 1.21 0.73 3gvxA1 ILE 63 HG23 -0.69 -0.03 -0.04 -0.04 0.93 0.13 3gvxA1 ILE 63 HD13 0.03 -0.00 -0.33 -0.04 0.88 0.55 3gvxA1 ASP 64 H 0.10 0.20 0.10 -0.55 8.40 8.25 3gvxA1 ASP 64 HA 0.04 0.08 0.52 -0.75 4.63 4.52 3gvxA1 ASP 64 HB2 0.03 0.05 0.12 -0.04 2.71 2.88 3gvxA1 ASP 64 HB3 0.14 0.03 0.21 -0.04 2.70 3.04 3gvxA1 VAL 65 H 0.00 0.46 0.20 -0.55 8.24 8.35 3gvxA1 VAL 65 HA -0.05 0.11 0.28 -0.75 4.13 3.72 3gvxA1 VAL 65 HB -0.03 0.04 -0.02 -0.04 2.12 2.07 3gvxA1 VAL 65 HG13 -0.06 0.03 -0.01 -0.04 0.97 0.89 3gvxA1 VAL 65 HG23 -0.01 0.01 0.09 -0.04 0.95 1.00 3gvxA1 ASN 66 H 0.02 0.06 -0.15 -0.55 8.53 7.92 3gvxA1 ASN 66 HA 0.01 0.12 0.39 -0.75 4.76 4.53 3gvxA1 ASN 66 HB2 0.03 -0.04 0.02 -0.04 2.88 2.85 3gvxA1 ASN 66 HB3 0.02 0.04 0.01 -0.04 2.79 2.81 3gvxA1 ASN 66 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 3gvxA1 ASN 66 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 3gvxA1 GLY 67 H 0.09 0.15 -0.40 -0.55 8.43 7.73 3gvxA1 GLY 67 HA2 0.08 0.03 0.33 -0.51 4.01 3.94 3gvxA1 GLY 67 HA3 0.19 -0.03 0.26 -0.51 4.01 3.93 3gvxA1 ILE 68 H -0.00 0.43 -0.74 -0.55 8.25 7.39 3gvxA1 ILE 68 HA -0.06 0.17 0.96 -0.75 4.18 4.49 3gvxA1 ILE 68 HB -0.11 0.07 0.11 -0.04 1.89 1.92 3gvxA1 ILE 68 HG12 -0.65 -0.03 -0.24 -0.04 1.49 0.53 3gvxA1 ILE 68 HG13 -0.26 -0.00 -0.14 -0.04 1.21 0.77 3gvxA1 ILE 68 HG23 -0.14 0.04 -0.18 -0.04 0.93 0.61 3gvxA1 ILE 68 HD13 -0.45 -0.02 -0.15 -0.04 0.88 0.22 3gvxA1 PRO 69 HA 0.00 0.00 0.40 -0.51 4.44 4.34 3gvxA1 PRO 69 HB2 0.01 -0.11 0.05 -0.04 2.28 2.19 3gvxA1 PRO 69 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 3gvxA1 PRO 69 HG2 -0.01 0.01 0.03 -0.04 2.03 2.02 3gvxA1 PRO 69 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 3gvxA1 PRO 69 HD2 -0.04 0.07 0.25 -0.04 3.68 3.91 3gvxA1 PRO 69 HD3 0.03 0.19 0.24 -0.04 3.65 4.07 3gvxA1 GLU 70 H 0.00 0.10 0.19 -0.55 8.60 8.35 3gvxA1 GLU 70 HA -0.01 0.22 0.49 -0.75 4.29 4.25 3gvxA1 GLU 70 HB2 0.01 -0.03 0.06 -0.04 2.09 2.08 3gvxA1 GLU 70 HB3 0.00 0.01 0.17 -0.04 1.99 2.13 3gvxA1 GLU 70 HG2 0.00 -0.05 0.11 -0.04 2.34 2.36 3gvxA1 GLU 70 HG3 0.00 -0.03 0.07 -0.04 2.34 2.33 3gvxA1 ASN 71 H 0.01 -0.07 -0.65 -0.55 8.53 7.27 3gvxA1 ASN 71 HA 0.02 0.11 0.59 -0.75 4.76 4.73 3gvxA1 ASN 71 HB2 0.02 0.01 -0.02 -0.04 2.88 2.85 3gvxA1 ASN 71 HB3 0.03 0.06 0.11 -0.04 2.79 2.94 3gvxA1 ASN 71 HD21 0.02 -0.05 -0.00 -0.04 7.03 6.95 3gvxA1 ASN 71 HD22 0.02 0.06 0.01 -0.04 7.74 7.79 3gvxA1 VAL 72 H -0.01 0.47 -0.39 -0.55 8.24 7.77 3gvxA1 VAL 72 HA 0.01 0.36 1.06 -0.75 4.13 4.80 3gvxA1 VAL 72 HB -0.05 -0.02 -0.09 -0.04 2.12 1.92 3gvxA1 VAL 72 HG13 -0.07 -0.04 -0.56 -0.04 0.97 0.26 3gvxA1 VAL 72 HG23 0.01 -0.01 -0.31 -0.04 0.95 0.59 3gvxA1 VAL 73 H -0.04 0.65 0.25 -0.55 8.24 8.55 3gvxA1 VAL 73 HA -0.03 0.02 0.71 -0.75 4.13 4.07 3gvxA1 VAL 73 HB -0.15 0.07 0.15 -0.04 2.12 2.15 3gvxA1 VAL 73 HG13 0.03 -0.03 -0.15 -0.04 0.97 0.79 3gvxA1 VAL 73 HG23 0.13 0.01 -0.03 -0.04 0.95 1.02 3gvxA1 LEU 74 H -0.07 0.12 0.20 -0.55 8.37 8.07 3gvxA1 LEU 74 HA -0.12 0.37 0.91 -0.75 4.35 4.75 3gvxA1 LEU 74 HB2 -0.14 0.04 0.00 -0.04 1.64 1.50 3gvxA1 LEU 74 HB3 -0.08 -0.06 0.16 -0.04 1.64 1.62 3gvxA1 LEU 74 HG -0.07 -0.09 -0.32 -0.04 1.64 1.12 3gvxA1 LEU 74 HD13 -0.10 0.03 -0.06 -0.04 0.93 0.75 3gvxA1 LEU 74 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.67 3gvxA1 CYS 75 H -0.09 0.80 0.38 -0.55 8.50 9.05 3gvxA1 CYS 75 HA -0.04 0.09 1.03 -0.75 4.58 4.91 3gvxA1 CYS 75 HB2 -0.07 0.00 0.10 -0.04 2.97 2.96 3gvxA1 CYS 75 HB3 -0.03 0.02 0.09 -0.04 2.97 3.00 3gvxA1 SER 76 H -0.01 0.08 0.17 -0.55 8.46 8.15 3gvxA1 SER 76 HA 0.01 0.16 0.56 -0.75 4.49 4.47 3gvxA1 SER 76 HB2 0.01 0.08 -0.07 -0.04 3.95 3.93 3gvxA1 SER 76 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 3gvxA1 ASN 77 H 0.06 0.51 0.03 -0.55 8.53 8.58 3gvxA1 ASN 77 HA 0.04 0.18 0.74 -0.75 4.76 4.96 3gvxA1 ASN 77 HB2 0.05 0.39 -0.14 -0.04 2.88 3.14 3gvxA1 ASN 77 HB3 0.19 0.05 -0.36 -0.04 2.79 2.64 3gvxA1 ASN 77 HD21 -0.08 0.15 0.23 -0.04 7.03 7.29 3gvxA1 ASN 77 HD22 0.07 0.32 0.10 -0.04 7.74 8.19 3gvxA1 ALA 78 H 0.06 0.19 -0.16 -0.55 8.40 7.94 3gvxA1 ALA 78 HA 0.18 -0.00 0.44 -0.75 4.34 4.20 3gvxA1 ALA 78 HB3 0.03 0.06 0.13 -0.04 1.41 1.59 3gvxA1 GLY 79 H 0.03 0.20 -0.28 -0.55 8.43 7.83 3gvxA1 GLY 79 HA2 -0.00 0.03 0.36 -0.51 4.01 3.89 3gvxA1 GLY 79 HA3 -0.01 0.15 0.25 -0.51 4.01 3.88 3gvxA1 ALA 80 H -0.04 0.37 -0.23 -0.55 8.40 7.95 3gvxA1 ALA 80 HA -0.15 0.10 0.38 -0.75 4.34 3.91 3gvxA1 ALA 80 HB3 -0.36 0.04 0.01 -0.04 1.41 1.05 3gvxA1 TYR 81 H -0.03 0.27 -0.19 -0.55 8.29 7.78 3gvxA1 TYR 81 HA -0.02 0.08 0.52 -0.75 4.56 4.39 3gvxA1 TYR 81 HB2 -0.02 0.10 0.10 -0.04 3.06 3.19 3gvxA1 TYR 81 HB3 -0.02 -0.02 0.05 -0.04 2.98 2.95 3gvxA1 TYR 81 HD2 -0.03 0.00 0.00 -0.04 7.15 7.08 3gvxA1 TYR 81 HE2 -0.05 0.14 -0.13 -0.04 6.85 6.76 3gvxA1 SER 82 H 0.05 0.45 -0.13 -0.55 8.46 8.29 3gvxA1 SER 82 HA 0.04 -0.05 0.34 -0.75 4.49 4.06 3gvxA1 SER 82 HB2 -0.01 0.14 0.09 -0.04 3.95 4.13 3gvxA1 SER 82 HB3 -0.01 0.18 -0.19 -0.04 3.93 3.87 3gvxA1 ILE 83 H -0.03 0.43 -0.30 -0.55 8.25 7.80 3gvxA1 ILE 83 HA 0.00 0.04 0.39 -0.75 4.18 3.85 3gvxA1 ILE 83 HB -0.07 0.14 0.19 -0.04 1.89 2.10 3gvxA1 ILE 83 HG12 -0.05 -0.02 0.02 -0.04 1.49 1.40 3gvxA1 ILE 83 HG13 -0.04 0.03 0.07 -0.04 1.21 1.22 3gvxA1 ILE 83 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 3gvxA1 ILE 83 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.73 3gvxA1 SER 84 H -0.05 0.41 0.02 -0.55 8.46 8.29 3gvxA1 SER 84 HA 0.02 0.02 0.47 -0.75 4.49 4.24 3gvxA1 SER 84 HB2 0.00 0.10 0.12 -0.04 3.95 4.14 3gvxA1 SER 84 HB3 -0.08 -0.07 0.14 -0.04 3.93 3.89 3gvxA1 VAL 85 H 0.05 0.58 -0.09 -0.55 8.24 8.23 3gvxA1 VAL 85 HA 0.07 0.06 0.43 -0.75 4.13 3.94 3gvxA1 VAL 85 HB 0.06 0.05 0.13 -0.04 2.12 2.31 3gvxA1 VAL 85 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 3gvxA1 VAL 85 HG23 0.07 -0.02 -0.09 -0.04 0.95 0.87 3gvxA1 ALA 86 H 0.07 0.53 -0.21 -0.55 8.40 8.25 3gvxA1 ALA 86 HA 0.13 -0.03 0.41 -0.75 4.34 4.09 3gvxA1 ALA 86 HB3 0.13 0.03 0.01 -0.04 1.41 1.54 3gvxA1 GLU 87 H 0.10 0.51 -0.12 -0.55 8.60 8.54 3gvxA1 GLU 87 HA 0.14 0.02 0.40 -0.75 4.29 4.09 3gvxA1 GLU 87 HB2 0.08 0.16 0.20 -0.04 2.09 2.49 3gvxA1 GLU 87 HB3 0.07 -0.04 0.03 -0.04 1.99 2.00 3gvxA1 GLU 87 HG2 0.06 -0.04 0.04 -0.04 2.34 2.36 3gvxA1 GLU 87 HG3 0.05 0.19 0.09 -0.04 2.34 2.63 3gvxA1 HIS 88 H 0.18 0.55 -0.18 -0.55 8.41 8.42 3gvxA1 HIS 88 HA 0.04 0.01 0.35 -0.75 4.63 4.28 3gvxA1 HIS 88 HB2 0.03 0.18 0.18 -0.04 3.26 3.61 3gvxA1 HIS 88 HB3 0.03 0.08 0.16 -0.04 3.20 3.43 3gvxA1 HIS 88 HD2 -0.00 -0.00 -0.23 -0.04 6.97 6.69 3gvxA1 HIS 88 HE1 0.02 0.03 -0.12 -0.04 7.75 7.63 3gvxA1 ALA 89 H 0.13 0.63 -0.05 -0.55 8.40 8.56 3gvxA1 ALA 89 HA -0.00 -0.03 0.40 -0.75 4.34 3.95 3gvxA1 ALA 89 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 3gvxA1 PHE 90 H 0.15 0.60 -0.19 -0.55 8.34 8.35 3gvxA1 PHE 90 HA -0.14 0.02 0.45 -0.75 4.62 4.19 3gvxA1 PHE 90 HB2 -0.01 0.17 0.14 -0.04 3.15 3.41 3gvxA1 PHE 90 HB3 -0.07 -0.02 -0.02 -0.04 3.06 2.91 3gvxA1 PHE 90 HD2 -0.26 0.04 -0.01 -0.04 7.28 7.01 3gvxA1 PHE 90 HE2 -0.34 0.03 -0.03 -0.04 7.38 7.01 3gvxA1 PHE 90 HZ -0.10 0.02 -0.10 -0.04 7.32 7.09 3gvxA1 ALA 91 H -0.00 0.42 -0.26 -0.55 8.40 8.01 3gvxA1 ALA 91 HA -0.01 0.03 0.42 -0.75 4.34 4.02 3gvxA1 ALA 91 HB3 -0.13 0.03 0.07 -0.04 1.41 1.34 3gvxA1 LEU 92 H -0.15 0.50 -0.14 -0.55 8.37 8.03 3gvxA1 LEU 92 HA -0.07 0.02 0.36 -0.75 4.35 3.91 3gvxA1 LEU 92 HB2 -0.08 0.11 0.12 -0.04 1.64 1.76 3gvxA1 LEU 92 HB3 -0.03 -0.03 -0.07 -0.04 1.64 1.46 3gvxA1 LEU 92 HG -0.21 0.12 -0.04 -0.04 1.64 1.47 3gvxA1 LEU 92 HD13 0.05 -0.04 -0.24 -0.04 0.93 0.66 3gvxA1 LEU 92 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.64 3gvxA1 LEU 93 H -0.14 0.55 -0.09 -0.55 8.37 8.14 3gvxA1 LEU 93 HA -0.03 0.03 0.35 -0.75 4.35 3.95 3gvxA1 LEU 93 HB2 -0.30 0.09 0.09 -0.04 1.64 1.48 3gvxA1 LEU 93 HB3 -0.37 0.04 0.08 -0.04 1.64 1.35 3gvxA1 LEU 93 HG -0.11 0.00 -0.01 -0.04 1.64 1.48 3gvxA1 LEU 93 HD13 -0.68 -0.01 -0.09 -0.04 0.93 0.11 3gvxA1 LEU 93 HD23 -0.62 -0.01 -0.20 -0.04 0.89 0.02 3gvxA1 LEU 94 H -0.09 0.66 -0.19 -0.55 8.37 8.20 3gvxA1 LEU 94 HA -0.10 0.04 0.49 -0.75 4.35 4.02 3gvxA1 LEU 94 HB2 -0.02 0.12 0.13 -0.04 1.64 1.83 3gvxA1 LEU 94 HB3 -0.02 -0.06 0.00 -0.04 1.64 1.52 3gvxA1 LEU 94 HG -0.06 0.05 0.06 -0.04 1.64 1.64 3gvxA1 LEU 94 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 3gvxA1 LEU 94 HD23 -0.14 -0.01 0.00 -0.04 0.89 0.71 3gvxA1 ALA 95 H -0.04 0.51 -0.24 -0.55 8.40 8.08 3gvxA1 ALA 95 HA -0.04 -0.04 0.39 -0.75 4.34 3.91 3gvxA1 ALA 95 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 3gvxA1 HIS 96 H 0.01 0.44 -0.27 -0.55 8.41 8.04 3gvxA1 HIS 96 HA -0.31 0.01 0.60 -0.75 4.63 4.17 3gvxA1 HIS 96 HB2 -0.23 -0.05 0.02 -0.04 3.26 2.96 3gvxA1 HIS 96 HB3 -0.15 0.12 0.11 -0.04 3.20 3.23 3gvxA1 HIS 96 HD2 -1.38 -0.07 0.05 -0.04 6.97 5.52 3gvxA1 HIS 96 HE1 -0.48 0.13 -0.06 -0.04 7.75 7.30 3gvxA1 ALA 97 H -0.11 0.55 0.06 -0.55 8.40 8.34 3gvxA1 ALA 97 HA -0.29 0.03 0.44 -0.75 4.34 3.76 3gvxA1 ALA 97 HB3 -0.06 0.04 0.10 -0.04 1.41 1.45 3gvxA1 LYS 98 H -0.11 0.61 -0.19 -0.55 8.42 8.17 3gvxA1 LYS 98 HA -0.09 0.13 0.79 -0.75 4.32 4.39 3gvxA1 LYS 98 HB2 -0.05 -0.02 0.03 -0.04 1.87 1.79 3gvxA1 LYS 98 HB3 -0.05 -0.04 0.13 -0.04 1.79 1.79 3gvxA1 LYS 98 HG2 -0.04 0.11 0.07 -0.04 1.46 1.55 3gvxA1 LYS 98 HG3 -0.02 -0.07 0.01 -0.04 1.46 1.34 3gvxA1 LYS 98 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.52 3gvxA1 LYS 98 HD3 -0.05 0.04 -0.42 -0.04 1.68 1.21 3gvxA1 LYS 98 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 3gvxA1 LYS 98 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.89 3gvxA1 ASN 99 H -0.21 0.43 -0.51 -0.55 8.53 7.69 3gvxA1 ASN 99 HA -0.13 0.01 0.41 -0.75 4.76 4.29 3gvxA1 ASN 99 HB2 -0.08 0.15 -0.04 -0.04 2.88 2.87 3gvxA1 ASN 99 HB3 -0.07 -0.17 0.20 -0.04 2.79 2.71 3gvxA1 ASN 99 HD21 -0.29 0.01 0.06 -0.04 7.03 6.77 3gvxA1 ASN 99 HD22 -0.27 -0.07 0.14 -0.04 7.74 7.51 3gvxA1 ILE 100 H -0.06 0.55 -0.08 -0.55 8.25 8.11 3gvxA1 ILE 100 HA -0.03 0.12 0.36 -0.75 4.18 3.87 3gvxA1 ILE 100 HB -0.02 -0.03 0.15 -0.04 1.89 1.95 3gvxA1 ILE 100 HG12 -0.04 0.06 -0.03 -0.04 1.49 1.43 3gvxA1 ILE 100 HG13 -0.02 -0.04 -0.03 -0.04 1.21 1.07 3gvxA1 ILE 100 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 3gvxA1 ILE 100 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 3gvxA1 LEU 101 H -0.00 0.16 -0.11 -0.55 8.37 7.86 3gvxA1 LEU 101 HA 0.01 0.09 0.48 -0.75 4.35 4.18 3gvxA1 LEU 101 HB2 0.06 -0.00 0.11 -0.04 1.64 1.76 3gvxA1 LEU 101 HB3 0.05 0.04 -0.04 -0.04 1.64 1.65 3gvxA1 LEU 101 HG 0.03 0.00 0.03 -0.04 1.64 1.66 3gvxA1 LEU 101 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 3gvxA1 LEU 101 HD23 0.08 0.01 0.04 -0.04 0.89 0.98 3gvxA1 GLU 102 H 0.02 0.11 -0.10 -0.55 8.60 8.08 3gvxA1 GLU 102 HA 0.03 0.04 0.43 -0.75 4.29 4.04 3gvxA1 GLU 102 HB2 0.01 0.10 0.12 -0.04 2.09 2.27 3gvxA1 GLU 102 HB3 0.03 0.01 0.05 -0.04 1.99 2.04 3gvxA1 GLU 102 HG2 0.11 0.04 0.04 -0.04 2.34 2.49 3gvxA1 GLU 102 HG3 0.10 -0.03 0.03 -0.04 2.34 2.40 3gvxA1 ASN 103 H -0.02 0.55 -0.10 -0.55 8.53 8.41 3gvxA1 ASN 103 HA -0.04 0.03 0.49 -0.75 4.76 4.49 3gvxA1 ASN 103 HB2 -0.04 0.11 0.13 -0.04 2.88 3.03 3gvxA1 ASN 103 HB3 -0.07 -0.07 0.04 -0.04 2.79 2.65 3gvxA1 ASN 103 HD21 -0.07 -0.01 -0.01 -0.04 7.03 6.90 3gvxA1 ASN 103 HD22 -0.07 0.00 0.01 -0.04 7.74 7.65 3gvxA1 ASN 104 H -0.01 0.42 -0.19 -0.55 8.53 8.21 3gvxA1 ASN 104 HA -0.01 -0.00 0.40 -0.75 4.76 4.40 3gvxA1 ASN 104 HB2 -0.00 0.00 0.17 -0.04 2.88 3.01 3gvxA1 ASN 104 HB3 0.00 0.05 0.21 -0.04 2.79 3.00 3gvxA1 ASN 104 HD21 0.01 -0.07 -0.06 -0.04 7.03 6.87 3gvxA1 ASN 104 HD22 0.01 0.00 -0.08 -0.04 7.74 7.63 3gvxA1 GLU 105 H 0.01 0.45 -0.16 -0.55 8.60 8.35 3gvxA1 GLU 105 HA 0.01 -0.03 0.37 -0.75 4.29 3.89 3gvxA1 GLU 105 HB2 0.02 0.05 0.13 -0.04 2.09 2.25 3gvxA1 GLU 105 HB3 0.01 0.08 0.10 -0.04 1.99 2.15 3gvxA1 GLU 105 HG2 0.01 -0.02 -0.15 -0.04 2.34 2.14 3gvxA1 GLU 105 HG3 0.01 -0.04 0.02 -0.04 2.34 2.30 3gvxA1 LEU 106 H -0.00 0.42 -0.18 -0.55 8.37 8.06 3gvxA1 LEU 106 HA 0.01 -0.05 0.30 -0.75 4.35 3.85 3gvxA1 LEU 106 HB2 -0.03 0.20 0.23 -0.04 1.64 2.00 3gvxA1 LEU 106 HB3 -0.02 0.00 0.16 -0.04 1.64 1.75 3gvxA1 LEU 106 HG 0.00 0.10 0.06 -0.04 1.64 1.76 3gvxA1 LEU 106 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 3gvxA1 LEU 106 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.81 3gvxA1 LYS 108 HA 0.02 -0.14 0.38 -0.75 4.32 3.83 3gvxA1 LYS 108 HB2 0.01 0.13 0.09 -0.04 1.87 2.06 3gvxA1 LYS 108 HB3 0.01 -0.11 0.08 -0.04 1.79 1.73 3gvxA1 LYS 108 HG2 0.01 -0.10 0.12 -0.04 1.46 1.45 3gvxA1 LYS 108 HG3 0.01 0.12 0.17 -0.04 1.46 1.72 3gvxA1 LYS 108 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 3gvxA1 LYS 108 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 3gvxA1 LYS 108 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 3gvxA1 LYS 108 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 3gvxA1 ALA 109 H 0.02 0.68 -1.29 -0.55 8.40 7.25 3gvxA1 ALA 109 HA 0.02 0.01 0.68 -0.75 4.34 4.29 3gvxA1 ALA 109 HB3 0.02 -0.01 0.13 -0.04 1.41 1.50 3gvxA1 GLY 110 H 0.03 0.19 -0.04 -0.55 8.43 8.07 3gvxA1 GLY 110 HA2 0.04 -0.03 0.21 -0.51 4.01 3.72 3gvxA1 GLY 110 HA3 0.03 0.04 0.52 -0.51 4.01 4.10 3gvxA1 ILE 111 H 0.04 0.55 0.01 -0.55 8.25 8.30 3gvxA1 ILE 111 HA 0.07 0.15 1.06 -0.75 4.18 4.71 3gvxA1 ILE 111 HB 0.02 -0.01 0.11 -0.04 1.89 1.97 3gvxA1 ILE 111 HG12 0.03 0.06 -0.26 -0.04 1.49 1.28 3gvxA1 ILE 111 HG13 0.03 0.07 -0.30 -0.04 1.21 0.96 3gvxA1 ILE 111 HG23 0.03 -0.03 -0.25 -0.04 0.93 0.64 3gvxA1 ILE 111 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.79 3gvxA1 PHE 112 H 0.19 0.20 0.07 -0.55 8.34 8.25 3gvxA1 PHE 112 HA 0.00 0.17 0.73 -0.75 4.62 4.77 3gvxA1 PHE 112 HB2 0.00 0.02 -0.01 -0.04 3.15 3.12 3gvxA1 PHE 112 HB3 0.00 -0.02 0.19 -0.04 3.06 3.20 3gvxA1 PHE 112 HD2 0.00 0.00 -0.08 -0.04 7.28 7.16 3gvxA1 PHE 112 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.28 3gvxA1 PHE 112 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 3gvxA1 ARG 113 H -0.27 0.30 0.05 -0.55 8.46 8.00 3gvxA1 ARG 113 HA -0.05 0.09 0.91 -0.75 4.34 4.53 3gvxA1 ARG 113 HB2 -0.00 -0.01 -0.34 -0.04 1.90 1.51 3gvxA1 ARG 113 HB3 -0.05 0.02 0.02 -0.04 1.80 1.75 3gvxA1 ARG 113 HG2 -0.03 0.13 -0.33 -0.04 1.67 1.40 3gvxA1 ARG 113 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.60 3gvxA1 ARG 113 HD2 -0.02 0.01 -0.08 -0.04 3.22 3.09 3gvxA1 ARG 113 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.10 3gvxA1 GLN 114 H -0.09 0.10 0.06 -0.55 8.47 8.00 3gvxA1 GLN 114 HA -0.16 0.10 0.52 -0.75 4.36 4.07 3gvxA1 GLN 114 HB2 -0.01 -0.04 0.11 -0.04 2.15 2.16 3gvxA1 GLN 114 HB3 -0.03 0.04 -0.11 -0.04 2.02 1.88 3gvxA1 GLN 114 HG2 -0.09 0.06 0.01 -0.04 2.40 2.34 3gvxA1 GLN 114 HG3 -0.25 -0.05 -0.04 -0.04 2.39 2.01 3gvxA1 GLN 114 HE21 0.18 -0.02 -0.02 -0.04 6.97 7.07 3gvxA1 GLN 114 HE22 0.31 -0.00 -0.04 -0.04 7.69 7.92 3gvxA1 SER 115 H -0.07 0.30 0.25 -0.55 8.46 8.40 3gvxA1 SER 115 HA -0.03 0.10 0.70 -0.75 4.49 4.51 3gvxA1 SER 115 HB2 -0.05 -0.01 -0.00 -0.04 3.95 3.85 3gvxA1 SER 115 HB3 -0.04 0.13 0.04 -0.04 3.93 4.03 3gvxA1 PRO 116 HA -0.03 0.02 0.57 -0.51 4.44 4.50 3gvxA1 PRO 116 HB2 -0.02 0.12 0.02 -0.04 2.28 2.35 3gvxA1 PRO 116 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.03 3gvxA1 PRO 116 HG2 -0.03 0.07 0.05 -0.04 2.03 2.08 3gvxA1 PRO 116 HG3 -0.01 0.01 0.06 -0.04 2.03 2.04 3gvxA1 PRO 116 HD2 -0.02 0.10 0.25 -0.04 3.68 3.97 3gvxA1 PRO 116 HD3 -0.02 0.09 0.13 -0.04 3.65 3.82 3gvxA1 THR 117 H -0.03 0.11 0.22 -0.55 8.28 8.03 3gvxA1 THR 117 HA -0.08 0.26 0.91 -0.75 4.39 4.73 3gvxA1 THR 117 HB -0.06 0.12 0.13 -0.04 4.32 4.46 3gvxA1 THR 117 HG23 -0.06 0.01 -0.12 -0.04 1.22 1.01 3gvxA1 THR 118 H -0.10 0.74 0.31 -0.55 8.28 8.68 3gvxA1 THR 118 HA -0.01 0.06 0.71 -0.75 4.39 4.39 3gvxA1 THR 118 HB -0.05 -0.07 0.18 -0.04 4.32 4.34 3gvxA1 THR 118 HG23 0.09 0.02 -0.09 -0.04 1.22 1.20 3gvxA1 LEU 119 H 0.05 0.18 0.17 -0.55 8.37 8.21 3gvxA1 LEU 119 HA 0.05 0.09 0.80 -0.75 4.35 4.53 3gvxA1 LEU 119 HB2 0.04 0.00 0.01 -0.04 1.64 1.66 3gvxA1 LEU 119 HB3 0.08 0.06 0.10 -0.04 1.64 1.84 3gvxA1 LEU 119 HG 0.15 -0.17 0.02 -0.04 1.64 1.60 3gvxA1 LEU 119 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 3gvxA1 LEU 119 HD23 0.10 0.04 -0.01 -0.04 0.89 0.98 3gvxA1 LEU 120 H 0.08 0.07 0.14 -0.55 8.37 8.12 3gvxA1 LEU 120 HA 0.04 0.13 0.50 -0.75 4.35 4.27 3gvxA1 LEU 120 HB2 0.06 -0.02 0.11 -0.04 1.64 1.74 3gvxA1 LEU 120 HB3 -0.13 0.02 -0.06 -0.04 1.64 1.43 3gvxA1 LEU 120 HG -0.13 -0.00 0.00 -0.04 1.64 1.47 3gvxA1 LEU 120 HD13 -0.60 -0.01 -0.05 -0.04 0.93 0.23 3gvxA1 LEU 120 HD23 -0.45 0.01 -0.18 -0.04 0.89 0.23 3gvxA1 TYR 121 H 0.25 -0.08 0.06 -0.55 8.29 7.97 3gvxA1 TYR 121 HA 0.08 0.24 0.50 -0.75 4.56 4.63 3gvxA1 TYR 121 HB2 0.07 -0.02 0.20 -0.04 3.06 3.27 3gvxA1 TYR 121 HB3 0.05 -0.09 0.10 -0.04 2.98 2.99 3gvxA1 TYR 121 HD2 0.03 0.04 -0.15 -0.04 7.15 7.03 3gvxA1 TYR 121 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 3gvxA1 GLY 122 H -0.40 0.69 0.31 -0.55 8.43 8.49 3gvxA1 GLY 122 HA2 -0.15 -0.03 0.45 -0.51 4.01 3.77 3gvxA1 GLY 122 HA3 0.05 -0.01 0.61 -0.51 4.01 4.14 3gvxA1 LYS 123 H 0.04 0.48 -0.17 -0.55 8.42 8.22 3gvxA1 LYS 123 HA 0.07 0.12 0.91 -0.75 4.32 4.66 3gvxA1 LYS 123 HB2 0.24 0.09 0.01 -0.04 1.87 2.18 3gvxA1 LYS 123 HB3 0.25 -0.16 0.09 -0.04 1.79 1.93 3gvxA1 LYS 123 HG2 0.11 -0.04 -0.33 -0.04 1.46 1.17 3gvxA1 LYS 123 HG3 0.21 0.24 0.00 -0.04 1.46 1.87 3gvxA1 LYS 123 HD2 0.06 -0.07 0.04 -0.04 1.69 1.68 3gvxA1 LYS 123 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 3gvxA1 LYS 123 HE2 0.14 0.03 0.01 -0.04 2.99 3.13 3gvxA1 LYS 123 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.92 3gvxA1 ALA 124 H 0.09 0.07 0.21 -0.55 8.40 8.22 3gvxA1 ALA 124 HA 0.05 0.46 1.10 -0.75 4.34 5.20 3gvxA1 ALA 124 HB3 0.02 -0.03 0.13 -0.04 1.41 1.49 3gvxA1 LEU 125 H 0.06 0.99 0.40 -0.55 8.37 9.27 3gvxA1 LEU 125 HA 0.13 0.10 0.98 -0.75 4.35 4.80 3gvxA1 LEU 125 HB2 0.00 -0.01 -0.03 -0.04 1.64 1.56 3gvxA1 LEU 125 HB3 0.05 0.13 0.17 -0.04 1.64 1.94 3gvxA1 LEU 125 HG 0.04 -0.05 -0.37 -0.04 1.64 1.22 3gvxA1 LEU 125 HD13 -0.04 0.00 -0.17 -0.04 0.93 0.68 3gvxA1 LEU 125 HD23 0.04 -0.03 -0.12 -0.04 0.89 0.74 3gvxA1 GLY 126 H 0.00 0.85 0.42 -0.55 8.43 9.15 3gvxA1 GLY 126 HA2 0.01 0.19 0.89 -0.51 4.01 4.59 3gvxA1 GLY 126 HA3 -0.06 0.01 0.35 -0.51 4.01 3.80 3gvxA1 ILE 127 H 0.05 0.59 0.42 -0.55 8.25 8.75 3gvxA1 ILE 127 HA 0.05 0.18 1.23 -0.75 4.18 4.88 3gvxA1 ILE 127 HB 0.14 -0.07 0.16 -0.04 1.89 2.08 3gvxA1 ILE 127 HG12 0.07 0.03 -0.32 -0.04 1.49 1.23 3gvxA1 ILE 127 HG13 0.08 0.16 -0.23 -0.04 1.21 1.17 3gvxA1 ILE 127 HG23 0.14 -0.00 -0.14 -0.04 0.93 0.89 3gvxA1 ILE 127 HD13 0.19 -0.03 -0.08 -0.04 0.88 0.92 3gvxA1 LEU 128 H 0.08 0.68 0.32 -0.55 8.37 8.90 3gvxA1 LEU 128 HA 0.24 0.07 0.81 -0.75 4.35 4.72 3gvxA1 LEU 128 HB2 0.10 -0.11 0.35 -0.04 1.64 1.94 3gvxA1 LEU 128 HB3 0.15 -0.02 0.10 -0.04 1.64 1.83 3gvxA1 LEU 128 HG 0.09 0.06 -0.04 -0.04 1.64 1.71 3gvxA1 LEU 128 HD13 0.16 -0.00 0.00 -0.04 0.93 1.05 3gvxA1 LEU 128 HD23 0.10 0.00 -0.04 -0.04 0.89 0.91 3gvxA1 GLY 129 H 0.19 0.67 0.32 -0.55 8.43 9.06 3gvxA1 GLY 129 HA2 0.10 -0.07 0.46 -0.51 4.01 3.99 3gvxA1 GLY 129 HA3 0.10 0.18 0.69 -0.51 4.01 4.47 3gvxA1 TYR 130 H 0.12 0.07 0.06 -0.55 8.29 7.98 3gvxA1 TYR 130 HA 0.03 0.14 0.66 -0.75 4.56 4.63 3gvxA1 TYR 130 HB2 0.01 0.01 -0.36 -0.04 3.06 2.68 3gvxA1 TYR 130 HB3 0.00 0.02 0.06 -0.04 2.98 3.02 3gvxA1 TYR 130 HD2 0.02 0.20 0.02 -0.04 7.15 7.35 3gvxA1 TYR 130 HE2 0.03 -0.01 -0.11 -0.04 6.85 6.72 3gvxA1 GLY 131 H -0.02 0.16 0.05 -0.55 8.43 8.07 3gvxA1 GLY 131 HA2 -0.05 0.25 0.71 -0.51 4.01 4.41 3gvxA1 GLY 131 HA3 -0.03 0.02 0.40 -0.51 4.01 3.89 3gvxA1 GLY 132 H -0.04 0.18 0.13 -0.55 8.43 8.15 3gvxA1 GLY 132 HA2 -0.09 0.13 0.31 -0.51 4.01 3.85 3gvxA1 GLY 132 HA3 -0.03 0.07 0.31 -0.51 4.01 3.84 3gvxA1 ILE 133 H -0.03 0.05 -0.25 -0.55 8.25 7.47 3gvxA1 ILE 133 HA 0.00 0.15 0.53 -0.75 4.18 4.11 3gvxA1 ILE 133 HB 0.00 -0.02 0.05 -0.04 1.89 1.88 3gvxA1 ILE 133 HG12 0.04 0.09 0.01 -0.04 1.49 1.59 3gvxA1 ILE 133 HG13 0.02 -0.16 -0.00 -0.04 1.21 1.02 3gvxA1 ILE 133 HG23 0.03 0.04 -0.15 -0.04 0.93 0.81 3gvxA1 ILE 133 HD13 0.03 0.03 -0.02 -0.04 0.88 0.88 3gvxA1 GLY 134 H -0.07 0.01 -0.19 -0.55 8.43 7.63 3gvxA1 GLY 134 HA2 0.03 0.09 0.31 -0.51 4.01 3.93 3gvxA1 GLY 134 HA3 -0.07 0.10 0.21 -0.51 4.01 3.74 3gvxA1 ARG 135 H -0.39 0.47 -0.34 -0.55 8.46 7.65 3gvxA1 ARG 135 HA -0.34 0.04 0.33 -0.75 4.34 3.62 3gvxA1 ARG 135 HB2 -0.19 0.04 0.01 -0.04 1.90 1.71 3gvxA1 ARG 135 HB3 -0.11 -0.02 -0.10 -0.04 1.80 1.53 3gvxA1 ARG 135 HG2 -0.27 -0.06 -0.07 -0.04 1.67 1.23 3gvxA1 ARG 135 HG3 -1.09 0.04 -0.15 -0.04 1.67 0.42 3gvxA1 ARG 135 HD2 -0.16 -0.10 -0.23 -0.04 3.22 2.69 3gvxA1 ARG 135 HD3 -0.08 -0.01 -0.11 -0.04 3.22 2.98 3gvxA1 ARG 136 H -0.06 0.43 -0.18 -0.55 8.46 8.10 3gvxA1 ARG 136 HA 0.02 0.03 0.41 -0.75 4.34 4.05 3gvxA1 ARG 136 HB2 -0.02 -0.02 0.03 -0.04 1.90 1.85 3gvxA1 ARG 136 HB3 0.03 0.10 0.12 -0.04 1.80 2.01 3gvxA1 ARG 136 HG2 0.02 0.00 -0.21 -0.04 1.67 1.44 3gvxA1 ARG 136 HG3 0.08 -0.01 -0.20 -0.04 1.67 1.50 3gvxA1 ARG 136 HD2 -0.06 -0.03 0.07 -0.04 3.22 3.16 3gvxA1 ARG 136 HD3 -0.10 -0.02 -0.03 -0.04 3.22 3.03 3gvxA1 VAL 137 H 0.08 0.61 -0.13 -0.55 8.24 8.25 3gvxA1 VAL 137 HA 0.30 0.02 0.40 -0.75 4.13 4.10 3gvxA1 VAL 137 HB 0.10 0.09 0.12 -0.04 2.12 2.39 3gvxA1 VAL 137 HG13 0.12 0.00 -0.23 -0.04 0.97 0.82 3gvxA1 VAL 137 HG23 0.10 -0.00 -0.00 -0.04 0.95 1.00 3gvxA1 ALA 138 H 0.16 0.57 -0.20 -0.55 8.40 8.39 3gvxA1 ALA 138 HA 0.17 0.05 0.37 -0.75 4.34 4.17 3gvxA1 ALA 138 HB3 0.28 0.05 0.02 -0.04 1.41 1.72 3gvxA1 HIS 139 H 0.21 0.47 -0.30 -0.55 8.41 8.25 3gvxA1 HIS 139 HA 0.05 -0.01 0.41 -0.75 4.63 4.31 3gvxA1 HIS 139 HB2 0.03 -0.08 0.09 -0.04 3.26 3.26 3gvxA1 HIS 139 HB3 0.03 0.16 0.22 -0.04 3.20 3.57 3gvxA1 HIS 139 HD2 0.01 -0.04 -0.00 -0.04 6.97 6.89 3gvxA1 HIS 139 HE1 -0.03 -0.01 -0.07 -0.04 7.75 7.59 3gvxA1 LEU 140 H 0.16 0.42 -0.24 -0.55 8.37 8.18 3gvxA1 LEU 140 HA -0.18 0.01 0.41 -0.75 4.35 3.83 3gvxA1 LEU 140 HB2 0.00 0.12 0.16 -0.04 1.64 1.88 3gvxA1 LEU 140 HB3 -0.63 -0.04 -0.01 -0.04 1.64 0.92 3gvxA1 LEU 140 HG 0.16 0.22 0.01 -0.04 1.64 1.99 3gvxA1 LEU 140 HD13 0.09 -0.02 -0.14 -0.04 0.93 0.82 3gvxA1 LEU 140 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.83 3gvxA1 ALA 141 H 0.19 0.74 0.01 -0.55 8.40 8.79 3gvxA1 ALA 141 HA 0.26 -0.01 0.31 -0.75 4.34 4.14 3gvxA1 ALA 141 HB3 0.18 0.03 0.05 -0.04 1.41 1.63 3gvxA1 LYS 142 H 0.03 0.67 -0.12 -0.55 8.42 8.44 3gvxA1 LYS 142 HA -0.01 0.03 0.40 -0.75 4.32 3.99 3gvxA1 LYS 142 HB2 -0.06 0.06 0.10 -0.04 1.87 1.94 3gvxA1 LYS 142 HB3 -0.03 -0.06 0.04 -0.04 1.79 1.71 3gvxA1 LYS 142 HG2 0.04 0.31 0.13 -0.04 1.46 1.90 3gvxA1 LYS 142 HG3 0.02 -0.13 0.05 -0.04 1.46 1.36 3gvxA1 LYS 142 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 3gvxA1 LYS 142 HD3 0.02 0.08 0.03 -0.04 1.68 1.77 3gvxA1 LYS 142 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 3gvxA1 LYS 142 HE3 -0.02 -0.01 0.07 -0.04 2.99 2.99 3gvxA1 ALA 143 H -0.13 0.38 -0.32 -0.55 8.40 7.78 3gvxA1 ALA 143 HA -0.13 -0.01 0.43 -0.75 4.34 3.87 3gvxA1 ALA 143 HB3 -0.27 0.03 0.13 -0.04 1.41 1.25 3gvxA1 PHE 144 H 0.08 0.47 -0.19 -0.55 8.34 8.15 3gvxA1 PHE 144 HA -0.03 -0.00 0.48 -0.75 4.62 4.32 3gvxA1 PHE 144 HB2 -0.07 0.11 0.08 -0.04 3.15 3.24 3gvxA1 PHE 144 HB3 -0.00 -0.09 -0.01 -0.04 3.06 2.92 3gvxA1 PHE 144 HD2 -0.26 0.05 -0.05 -0.04 7.28 6.98 3gvxA1 PHE 144 HE2 -0.31 -0.04 -0.03 -0.04 7.38 6.97 3gvxA1 PHE 144 HZ -0.10 -0.03 -0.03 -0.04 7.32 7.12 3gvxA1 GLY 145 H -0.00 0.35 -0.76 -0.55 8.43 7.47 3gvxA1 GLY 145 HA2 -0.15 0.09 0.23 -0.51 4.01 3.67 3gvxA1 GLY 145 HA3 -0.37 0.00 0.41 -0.51 4.01 3.54 3gvxA1 ARG 147 HA -0.01 -0.12 0.21 -0.75 4.34 3.67 3gvxA1 ARG 147 HB2 -0.01 0.01 0.01 -0.04 1.90 1.87 3gvxA1 ARG 147 HB3 0.01 0.03 0.01 -0.04 1.80 1.81 3gvxA1 ARG 147 HG2 0.01 -0.06 -0.33 -0.04 1.67 1.25 3gvxA1 ARG 147 HG3 -0.00 -0.08 -0.05 -0.04 1.67 1.50 3gvxA1 ARG 147 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.14 3gvxA1 ARG 147 HD3 0.01 0.05 -0.08 -0.04 3.22 3.16 3gvxA1 VAL 148 H 0.01 0.06 0.15 -0.55 8.24 7.91 3gvxA1 VAL 148 HA 0.03 0.43 1.28 -0.75 4.13 5.11 3gvxA1 VAL 148 HB 0.02 -0.00 0.33 -0.04 2.12 2.43 3gvxA1 VAL 148 HG13 0.05 -0.03 -0.14 -0.04 0.97 0.81 3gvxA1 VAL 148 HG23 0.07 0.01 -0.05 -0.04 0.95 0.94 3gvxA1 ILE 149 H 0.02 0.71 0.34 -0.55 8.25 8.77 3gvxA1 ILE 149 HA -0.01 0.16 1.02 -0.75 4.18 4.60 3gvxA1 ILE 149 HB 0.01 0.01 0.05 -0.04 1.89 1.92 3gvxA1 ILE 149 HG12 0.01 0.01 -0.11 -0.04 1.49 1.36 3gvxA1 ILE 149 HG13 0.01 -0.02 -0.16 -0.04 1.21 1.00 3gvxA1 ILE 149 HG23 0.03 -0.02 -0.21 -0.04 0.93 0.69 3gvxA1 ILE 149 HD13 0.01 0.01 -0.29 -0.04 0.88 0.57 3gvxA1 ALA 150 H -0.03 0.79 0.43 -0.55 8.40 9.04 3gvxA1 ALA 150 HA 0.05 0.21 1.22 -0.75 4.34 5.06 3gvxA1 ALA 150 HB3 -0.15 0.00 -0.06 -0.04 1.41 1.16 3gvxA1 TYR 151 H 0.17 0.74 0.33 -0.55 8.29 8.97 3gvxA1 TYR 151 HA 0.01 0.27 0.92 -0.75 4.56 5.01 3gvxA1 TYR 151 HB2 0.04 0.00 -0.12 -0.04 3.06 2.95 3gvxA1 TYR 151 HB3 0.05 0.00 0.19 -0.04 2.98 3.18 3gvxA1 TYR 151 HD2 0.04 -0.04 -0.24 -0.04 7.15 6.87 3gvxA1 TYR 151 HE2 0.03 0.07 -0.23 -0.04 6.85 6.68 3gvxA1 THR 152 H -0.29 0.49 0.15 -0.55 8.28 8.08 3gvxA1 THR 152 HA -0.27 0.02 0.52 -0.75 4.39 3.91 3gvxA1 THR 152 HB 0.03 0.09 -0.41 -0.04 4.32 4.00 3gvxA1 THR 152 HG23 -0.04 0.07 -0.32 -0.04 1.22 0.89 3gvxA1 ARG 153 H -0.10 0.08 0.13 -0.55 8.46 8.02 3gvxA1 ARG 153 HA -0.08 0.26 0.85 -0.75 4.34 4.62 3gvxA1 ARG 153 HB2 -0.05 -0.05 0.03 -0.04 1.90 1.80 3gvxA1 ARG 153 HB3 -0.04 0.04 0.17 -0.04 1.80 1.92 3gvxA1 ARG 153 HG2 -0.16 -0.11 -0.11 -0.04 1.67 1.25 3gvxA1 ARG 153 HG3 -0.06 -0.01 -0.01 -0.04 1.67 1.56 3gvxA1 ARG 153 HD2 -0.05 -0.00 0.00 -0.04 3.22 3.13 3gvxA1 ARG 153 HD3 -0.08 0.10 0.00 -0.04 3.22 3.20 3gvxA1 SER 154 H -0.01 -0.09 -0.13 -0.55 8.46 7.68 3gvxA1 SER 154 HA 0.01 0.15 0.74 -0.75 4.49 4.63 3gvxA1 SER 154 HB2 0.05 0.00 0.15 -0.04 3.95 4.11 3gvxA1 SER 154 HB3 0.04 -0.14 0.06 -0.04 3.93 3.85 3gvxA1 SER 155 H 0.04 0.06 0.14 -0.55 8.46 8.15 3gvxA1 SER 155 HA 0.02 0.10 0.50 -0.75 4.49 4.35 3gvxA1 SER 155 HB2 0.04 0.11 0.04 -0.04 3.95 4.10 3gvxA1 SER 155 HB3 0.02 0.01 0.10 -0.04 3.93 4.02 3gvxA1 VAL 156 H 0.01 0.18 0.17 -0.55 8.24 8.05 3gvxA1 VAL 156 HA 0.20 0.16 0.82 -0.75 4.13 4.56 3gvxA1 VAL 156 HB -0.28 -0.03 0.07 -0.04 2.12 1.84 3gvxA1 VAL 156 HG13 -0.31 0.03 -0.22 -0.04 0.97 0.43 3gvxA1 VAL 156 HG23 -0.07 0.02 -0.08 -0.04 0.95 0.78 3gvxA1 ASP 157 H 0.18 0.07 0.06 -0.55 8.40 8.17 3gvxA1 ASP 157 HA 0.06 0.29 0.92 -0.75 4.63 5.15 3gvxA1 ASP 157 HB2 0.08 -0.11 0.19 -0.04 2.71 2.83 3gvxA1 ASP 157 HB3 0.11 0.08 -0.03 -0.04 2.70 2.82 3gvxA1 GLN 158 H 0.05 0.15 0.11 -0.55 8.47 8.25 3gvxA1 GLN 158 HA 0.02 0.22 0.48 -0.75 4.36 4.32 3gvxA1 GLN 158 HB2 0.02 0.07 0.13 -0.04 2.15 2.32 3gvxA1 GLN 158 HB3 0.03 -0.02 0.11 -0.04 2.02 2.10 3gvxA1 GLN 158 HG2 0.04 0.06 -0.35 -0.04 2.40 2.12 3gvxA1 GLN 158 HG3 0.03 0.03 -0.03 -0.04 2.39 2.38 3gvxA1 GLN 158 HE21 0.06 -0.01 -0.02 -0.04 6.97 6.95 3gvxA1 GLN 158 HE22 0.05 0.05 -0.05 -0.04 7.69 7.70 3gvxA1 ASN 159 H 0.09 -0.04 -0.44 -0.55 8.53 7.59 3gvxA1 ASN 159 HA 0.04 0.26 0.70 -0.75 4.76 5.01 3gvxA1 ASN 159 HB2 0.17 -0.08 -0.08 -0.04 2.88 2.85 3gvxA1 ASN 159 HB3 0.11 0.08 -0.07 -0.04 2.79 2.87 3gvxA1 ASN 159 HD21 0.15 0.03 -0.05 -0.04 7.03 7.11 3gvxA1 ASN 159 HD22 0.16 -0.02 -0.07 -0.04 7.74 7.77 3gvxA1 VAL 160 H -0.01 0.28 -0.42 -0.55 8.24 7.54 3gvxA1 VAL 160 HA -0.05 0.16 0.84 -0.75 4.13 4.32 3gvxA1 VAL 160 HB -0.16 0.09 0.05 -0.04 2.12 2.06 3gvxA1 VAL 160 HG13 -0.15 -0.00 -0.30 -0.04 0.97 0.48 3gvxA1 VAL 160 HG23 -0.54 -0.04 -0.16 -0.04 0.95 0.17 3gvxA1 ASP 161 H -0.02 0.44 0.27 -0.55 8.40 8.55 3gvxA1 ASP 161 HA -0.01 0.12 0.65 -0.75 4.63 4.64 3gvxA1 ASP 161 HB2 -0.01 0.09 0.11 -0.04 2.71 2.87 3gvxA1 ASP 161 HB3 -0.01 -0.02 0.05 -0.04 2.70 2.69 3gvxA1 VAL 162 H -0.03 0.35 0.20 -0.55 8.24 8.21 3gvxA1 VAL 162 HA -0.02 0.18 0.86 -0.75 4.13 4.40 3gvxA1 VAL 162 HB -0.00 -0.06 0.04 -0.04 2.12 2.05 3gvxA1 VAL 162 HG13 0.01 -0.02 -0.31 -0.04 0.97 0.61 3gvxA1 VAL 162 HG23 -0.00 0.01 -0.27 -0.04 0.95 0.64 3gvxA1 ILE 163 H -0.02 0.21 0.11 -0.55 8.25 8.01 3gvxA1 ILE 163 HA -0.05 0.16 0.91 -0.75 4.18 4.46 3gvxA1 ILE 163 HB -0.02 -0.05 0.14 -0.04 1.89 1.92 3gvxA1 ILE 163 HG12 -0.05 -0.03 -0.04 -0.04 1.49 1.33 3gvxA1 ILE 163 HG13 -0.04 -0.00 -0.00 -0.04 1.21 1.12 3gvxA1 ILE 163 HG23 -0.05 0.04 -0.01 -0.04 0.93 0.88 3gvxA1 ILE 163 HD13 -0.11 0.01 -0.09 -0.04 0.88 0.65 3gvxA1 SER 164 H 0.04 0.85 0.33 -0.55 8.46 9.14 3gvxA1 SER 164 HA 0.06 0.11 0.66 -0.75 4.49 4.56 3gvxA1 SER 164 HB2 0.07 0.06 -0.11 -0.04 3.95 3.93 3gvxA1 SER 164 HB3 0.17 0.01 -0.13 -0.04 3.93 3.94 3gvxA1 GLU 165 H 0.08 0.11 0.14 -0.55 8.60 8.38 3gvxA1 GLU 165 HA 0.11 0.28 0.97 -0.75 4.29 4.89 3gvxA1 GLU 165 HB2 0.05 -0.02 0.07 -0.04 2.09 2.15 3gvxA1 GLU 165 HB3 0.06 -0.00 0.12 -0.04 1.99 2.12 3gvxA1 GLU 165 HG2 0.03 0.10 -0.26 -0.04 2.34 2.16 3gvxA1 GLU 165 HG3 0.03 0.04 -0.09 -0.04 2.34 2.28 3gvxA1 SER 166 H 0.14 0.16 0.04 -0.55 8.46 8.25 3gvxA1 SER 166 HA 0.13 0.25 0.61 -0.75 4.49 4.73 3gvxA1 SER 166 HB2 -0.01 0.06 0.12 -0.04 3.95 4.08 3gvxA1 SER 166 HB3 0.05 0.14 -0.19 -0.04 3.93 3.88 3gvxA1 PRO 167 HA -0.29 0.11 0.46 -0.51 4.44 4.21 3gvxA1 PRO 167 HB2 -0.23 0.03 0.06 -0.04 2.28 2.09 3gvxA1 PRO 167 HB3 -0.21 0.09 0.06 -0.04 2.02 1.92 3gvxA1 PRO 167 HG2 -0.29 0.12 0.05 -0.04 2.03 1.88 3gvxA1 PRO 167 HG3 -1.05 0.05 0.02 -0.04 2.03 1.01 3gvxA1 PRO 167 HD2 -0.18 0.11 0.20 -0.04 3.68 3.77 3gvxA1 PRO 167 HD3 -0.36 0.19 0.13 -0.04 3.65 3.57 3gvxA1 ALA 168 H -0.10 0.15 -0.10 -0.55 8.40 7.80 3gvxA1 ALA 168 HA -0.06 0.17 0.39 -0.75 4.34 4.09 3gvxA1 ALA 168 HB3 -0.06 0.03 0.04 -0.04 1.41 1.37 3gvxA1 ASP 169 H 0.01 -0.01 -0.38 -0.55 8.40 7.47 3gvxA1 ASP 169 HA 0.04 0.13 0.39 -0.75 4.63 4.43 3gvxA1 ASP 169 HB2 0.03 0.01 0.05 -0.04 2.71 2.76 3gvxA1 ASP 169 HB3 0.05 -0.06 0.13 -0.04 2.70 2.78 3gvxA1 LEU 170 H 0.06 0.30 -0.29 -0.55 8.37 7.89 3gvxA1 LEU 170 HA 0.05 0.03 0.31 -0.75 4.35 3.98 3gvxA1 LEU 170 HB2 0.09 -0.07 -0.01 -0.04 1.64 1.60 3gvxA1 LEU 170 HB3 0.09 0.15 0.12 -0.04 1.64 1.96 3gvxA1 LEU 170 HG 0.00 0.03 -0.08 -0.04 1.64 1.55 3gvxA1 LEU 170 HD13 0.10 -0.04 -0.24 -0.04 0.93 0.70 3gvxA1 LEU 170 HD23 -0.11 -0.01 -0.30 -0.04 0.89 0.43 3gvxA1 PHE 171 H 0.32 0.58 -0.10 -0.55 8.34 8.58 3gvxA1 PHE 171 HA -0.01 -0.00 0.28 -0.75 4.62 4.13 3gvxA1 PHE 171 HB2 -0.05 -0.03 0.11 -0.04 3.15 3.13 3gvxA1 PHE 171 HB3 -0.03 0.09 -0.28 -0.04 3.06 2.80 3gvxA1 PHE 171 HD2 -0.06 0.16 -0.10 -0.04 7.28 7.23 3gvxA1 PHE 171 HE2 -0.06 -0.03 -0.11 -0.04 7.38 7.13 3gvxA1 PHE 171 HZ -0.03 -0.03 -0.12 -0.04 7.32 7.10 3gvxA1 ARG 172 H 0.11 0.39 -0.25 -0.55 8.46 8.15 3gvxA1 ARG 172 HA 0.07 0.23 0.49 -0.75 4.34 4.37 3gvxA1 ARG 172 HB2 0.04 -0.02 0.11 -0.04 1.90 2.00 3gvxA1 ARG 172 HB3 0.04 -0.06 0.09 -0.04 1.80 1.82 3gvxA1 ARG 172 HG2 0.05 0.16 0.08 -0.04 1.67 1.92 3gvxA1 ARG 172 HG3 0.06 0.18 0.10 -0.04 1.67 1.97 3gvxA1 ARG 172 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 3gvxA1 ARG 172 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 3gvxA1 GLN 173 H 0.03 0.31 -0.39 -0.55 8.47 7.88 3gvxA1 GLN 173 HA 0.01 0.13 0.69 -0.75 4.36 4.44 3gvxA1 GLN 173 HB2 0.01 0.04 0.01 -0.04 2.15 2.17 3gvxA1 GLN 173 HB3 0.01 -0.06 0.09 -0.04 2.02 2.02 3gvxA1 GLN 173 HG2 0.02 -0.03 -0.04 -0.04 2.40 2.31 3gvxA1 GLN 173 HG3 0.03 0.13 -0.00 -0.04 2.39 2.51 3gvxA1 GLN 173 HE21 0.03 -0.09 -0.12 -0.04 6.97 6.75 3gvxA1 GLN 173 HE22 0.03 0.09 -0.13 -0.04 7.69 7.64 3gvxA1 SER 174 H -0.03 0.36 -0.32 -0.55 8.46 7.93 3gvxA1 SER 174 HA -0.02 0.17 1.09 -0.75 4.49 4.98 3gvxA1 SER 174 HB2 -0.19 -0.03 -0.01 -0.04 3.95 3.67 3gvxA1 SER 174 HB3 -0.08 0.18 0.13 -0.04 3.93 4.12 3gvxA1 ASP 175 H -0.01 0.59 0.44 -0.55 8.40 8.88 3gvxA1 ASP 175 HA -0.19 0.14 0.74 -0.75 4.63 4.58 3gvxA1 ASP 175 HB2 -0.03 0.03 0.18 -0.04 2.71 2.84 3gvxA1 ASP 175 HB3 -0.40 0.03 0.11 -0.04 2.70 2.40 3gvxA1 PHE 176 H 0.06 0.40 0.39 -0.55 8.34 8.63 3gvxA1 PHE 176 HA -0.04 0.20 0.94 -0.75 4.62 4.97 3gvxA1 PHE 176 HB2 -0.08 -0.07 0.07 -0.04 3.15 3.03 3gvxA1 PHE 176 HB3 -0.09 -0.03 0.07 -0.04 3.06 2.96 3gvxA1 PHE 176 HD2 -0.04 -0.00 -0.10 -0.04 7.28 7.10 3gvxA1 PHE 176 HE2 -0.04 0.02 -0.07 -0.04 7.38 7.25 3gvxA1 PHE 176 HZ -0.06 0.01 -0.14 -0.04 7.32 7.09 3gvxA1 VAL 177 H 0.05 0.64 0.37 -0.55 8.24 8.74 3gvxA1 VAL 177 HA -0.07 0.35 1.06 -0.75 4.13 4.72 3gvxA1 VAL 177 HB -0.19 -0.02 0.05 -0.04 2.12 1.92 3gvxA1 VAL 177 HG13 -0.20 -0.04 -0.27 -0.04 0.97 0.41 3gvxA1 VAL 177 HG23 -0.59 -0.01 -0.28 -0.04 0.95 0.04 3gvxA1 LEU 178 H -0.01 0.69 0.38 -0.55 8.37 8.87 3gvxA1 LEU 178 HA -0.01 0.29 1.13 -0.75 4.35 5.01 3gvxA1 LEU 178 HB2 -0.06 0.04 -0.01 -0.04 1.64 1.57 3gvxA1 LEU 178 HB3 0.01 -0.01 0.14 -0.04 1.64 1.74 3gvxA1 LEU 178 HG 0.01 -0.01 -0.38 -0.04 1.64 1.21 3gvxA1 LEU 178 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.76 3gvxA1 LEU 178 HD23 0.02 -0.02 -0.18 -0.04 0.89 0.67 3gvxA1 ILE 179 H 0.02 0.79 0.42 -0.55 8.25 8.93 3gvxA1 ILE 179 HA 0.06 0.11 0.91 -0.75 4.18 4.51 3gvxA1 ILE 179 HB 0.04 -0.19 0.32 -0.04 1.89 2.01 3gvxA1 ILE 179 HG12 0.11 0.03 -0.08 -0.04 1.49 1.51 3gvxA1 ILE 179 HG13 0.08 0.14 -0.06 -0.04 1.21 1.34 3gvxA1 ILE 179 HG23 0.06 -0.01 0.03 -0.04 0.93 0.96 3gvxA1 ILE 179 HD13 0.18 0.00 -0.08 -0.04 0.88 0.94 3gvxA1 ALA 180 H 0.06 0.65 0.12 -0.55 8.40 8.69 3gvxA1 ALA 180 HA 0.02 0.11 0.54 -0.75 4.34 4.26 3gvxA1 ALA 180 HB3 0.04 -0.00 -0.08 -0.04 1.41 1.32 3gvxA1 ILE 181 H 0.04 0.11 -0.01 -0.55 8.25 7.84 3gvxA1 ILE 181 HA 0.05 0.13 1.05 -0.75 4.18 4.66 3gvxA1 ILE 181 HB 0.10 0.14 -0.31 -0.04 1.89 1.78 3gvxA1 ILE 181 HG12 0.07 0.09 0.05 -0.04 1.49 1.66 3gvxA1 ILE 181 HG13 0.09 -0.12 0.04 -0.04 1.21 1.18 3gvxA1 ILE 181 HG23 0.07 0.03 -0.08 -0.04 0.93 0.91 3gvxA1 ILE 181 HD13 0.18 -0.01 -0.06 -0.04 0.88 0.96 3gvxA1 PRO 182 HA 0.02 0.02 0.42 -0.51 4.44 4.39 3gvxA1 PRO 182 HB2 0.03 0.00 -0.05 -0.04 2.28 2.22 3gvxA1 PRO 182 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 3gvxA1 PRO 182 HG2 0.02 0.05 0.08 -0.04 2.03 2.13 3gvxA1 PRO 182 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 3gvxA1 PRO 182 HD2 0.04 0.10 0.20 -0.04 3.68 3.99 3gvxA1 PRO 182 HD3 0.04 0.11 0.29 -0.04 3.65 4.05 3gvxA1 LEU 183 H 0.01 0.14 0.13 -0.55 8.37 8.10 3gvxA1 LEU 183 HA 0.02 0.17 0.75 -0.75 4.35 4.53 3gvxA1 LEU 183 HB2 0.01 -0.03 0.02 -0.04 1.64 1.60 3gvxA1 LEU 183 HB3 0.01 -0.02 0.17 -0.04 1.64 1.76 3gvxA1 LEU 183 HG 0.02 0.04 -0.36 -0.04 1.64 1.30 3gvxA1 LEU 183 HD13 0.02 -0.01 -0.22 -0.04 0.93 0.68 3gvxA1 LEU 183 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 3gvxA1 THR 184 H 0.03 0.19 0.14 -0.55 8.28 8.09 3gvxA1 THR 184 HA 0.02 0.28 0.82 -0.75 4.39 4.75 3gvxA1 THR 184 HB 0.02 -0.06 0.18 -0.04 4.32 4.42 3gvxA1 THR 184 HG23 0.02 0.03 -0.17 -0.04 1.22 1.06 3gvxA1 ASP 185 H 0.01 0.20 0.15 -0.55 8.40 8.21 3gvxA1 ASP 185 HA 0.01 0.14 0.46 -0.75 4.63 4.49 3gvxA1 ASP 185 HB2 0.01 -0.03 0.14 -0.04 2.71 2.78 3gvxA1 ASP 185 HB3 0.01 0.09 0.04 -0.04 2.70 2.80 3gvxA1 LYS 186 H 0.02 -0.02 -0.21 -0.55 8.42 7.66 3gvxA1 LYS 186 HA 0.01 0.21 0.55 -0.75 4.32 4.34 3gvxA1 LYS 186 HB2 0.04 0.04 -0.11 -0.04 1.87 1.81 3gvxA1 LYS 186 HB3 0.03 0.05 0.06 -0.04 1.79 1.89 3gvxA1 LYS 186 HG2 0.03 -0.13 0.03 -0.04 1.46 1.35 3gvxA1 LYS 186 HG3 0.03 0.05 -0.01 -0.04 1.46 1.49 3gvxA1 LYS 186 HD2 0.02 0.08 -0.01 -0.04 1.69 1.73 3gvxA1 LYS 186 HD3 0.02 -0.10 -0.06 -0.04 1.68 1.49 3gvxA1 LYS 186 HE2 0.01 -0.13 0.05 -0.04 2.99 2.88 3gvxA1 LYS 186 HE3 0.02 0.05 0.01 -0.04 2.99 3.02 3gvxA1 THR 187 H 0.03 -0.06 -0.29 -0.55 8.28 7.41 3gvxA1 THR 187 HA 0.03 0.22 0.72 -0.75 4.39 4.61 3gvxA1 THR 187 HB 0.05 0.03 0.08 -0.04 4.32 4.43 3gvxA1 THR 187 HG23 0.07 -0.00 -0.05 -0.04 1.22 1.20 3gvxA1 ARG 188 H 0.02 0.29 -0.11 -0.55 8.46 8.11 3gvxA1 ARG 188 HA 0.02 0.01 0.35 -0.75 4.34 3.98 3gvxA1 ARG 188 HB2 0.02 -0.12 0.00 -0.04 1.90 1.77 3gvxA1 ARG 188 HB3 0.01 0.05 0.14 -0.04 1.80 1.96 3gvxA1 ARG 188 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.55 3gvxA1 ARG 188 HG3 0.01 0.13 -0.63 -0.04 1.67 1.15 3gvxA1 ARG 188 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.10 3gvxA1 ARG 188 HD3 0.03 0.01 -0.05 -0.04 3.22 3.17 3gvxA1 GLY 189 H 0.03 0.37 0.14 -0.55 8.43 8.42 3gvxA1 GLY 189 HA2 0.01 -0.05 -0.23 -0.51 4.01 3.23 3gvxA1 GLY 189 HA3 -0.01 -0.04 0.25 -0.51 4.01 3.71 3gvxA1 VAL 191 HA -0.14 -0.13 0.39 -0.75 4.13 3.50 3gvxA1 VAL 191 HB 0.01 -0.05 0.22 -0.04 2.12 2.26 3gvxA1 VAL 191 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.80 3gvxA1 VAL 191 HG23 0.06 0.00 0.05 -0.04 0.95 1.02 3gvxA1 ASN 192 H -0.17 0.00 0.31 -0.55 8.53 8.12 3gvxA1 ASN 192 HA -0.12 0.22 0.96 -0.75 4.76 5.07 3gvxA1 ASN 192 HB2 -0.10 -0.22 0.27 -0.04 2.88 2.79 3gvxA1 ASN 192 HB3 -0.08 0.27 0.12 -0.04 2.79 3.06 3gvxA1 ASN 192 HD21 -0.08 -0.04 0.03 -0.04 7.03 6.90 3gvxA1 ASN 192 HD22 -0.07 0.16 0.08 -0.04 7.74 7.87 3gvxA1 SER 193 H -0.11 0.18 0.19 -0.55 8.46 8.18 3gvxA1 SER 193 HA -0.15 0.15 0.42 -0.75 4.49 4.16 3gvxA1 SER 193 HB2 -0.06 -0.02 0.10 -0.04 3.95 3.93 3gvxA1 SER 193 HB3 -0.03 0.09 0.06 -0.04 3.93 4.02 3gvxA1 ARG 194 H -0.11 0.07 -0.09 -0.55 8.46 7.78 3gvxA1 ARG 194 HA -0.09 0.15 0.42 -0.75 4.34 4.06 3gvxA1 ARG 194 HB2 -0.07 0.00 0.09 -0.04 1.90 1.88 3gvxA1 ARG 194 HB3 -0.11 -0.03 0.04 -0.04 1.80 1.66 3gvxA1 ARG 194 HG2 -0.10 0.02 -0.17 -0.04 1.67 1.39 3gvxA1 ARG 194 HG3 -0.07 0.03 0.04 -0.04 1.67 1.64 3gvxA1 ARG 194 HD2 -0.05 0.00 -0.00 -0.04 3.22 3.13 3gvxA1 ARG 194 HD3 -0.07 -0.01 -0.04 -0.04 3.22 3.06 3gvxA1 LEU 195 H -0.23 0.03 -0.29 -0.55 8.37 7.35 3gvxA1 LEU 195 HA -0.32 0.07 0.51 -0.75 4.35 3.86 3gvxA1 LEU 195 HB2 -0.30 -0.03 0.07 -0.04 1.64 1.35 3gvxA1 LEU 195 HB3 -0.38 0.01 0.17 -0.04 1.64 1.40 3gvxA1 LEU 195 HG -1.45 0.09 -0.32 -0.04 1.64 -0.08 3gvxA1 LEU 195 HD13 -0.50 -0.00 -0.18 -0.04 0.93 0.21 3gvxA1 LEU 195 HD23 -0.31 0.01 -0.01 -0.04 0.89 0.53 3gvxA1 LEU 196 H -0.43 0.56 0.01 -0.55 8.37 7.96 3gvxA1 LEU 196 HA -0.53 0.02 0.27 -0.75 4.35 3.36 3gvxA1 LEU 196 HB2 -0.74 0.03 0.06 -0.04 1.64 0.95 3gvxA1 LEU 196 HB3 -2.27 0.03 -0.06 -0.04 1.64 -0.70 3gvxA1 LEU 196 HG -0.42 0.03 -0.04 -0.04 1.64 1.17 3gvxA1 LEU 196 HD13 -0.36 -0.03 -0.23 -0.04 0.93 0.27 3gvxA1 LEU 196 HD23 -0.32 0.00 -0.09 -0.04 0.89 0.44 3gvxA1 ALA 197 H -0.23 0.32 -0.51 -0.55 8.40 7.43 3gvxA1 ALA 197 HA 0.10 0.03 0.33 -0.75 4.34 4.04 3gvxA1 ALA 197 HB3 -0.03 0.04 0.06 -0.04 1.41 1.44 3gvxA1 ASN 198 H -0.14 0.54 -0.46 -0.55 8.53 7.91 3gvxA1 ASN 198 HA 0.02 0.05 0.44 -0.75 4.76 4.53 3gvxA1 ASN 198 HB2 -0.07 0.10 0.06 -0.04 2.88 2.93 3gvxA1 ASN 198 HB3 0.07 -0.03 0.06 -0.04 2.79 2.85 3gvxA1 ASN 198 HD21 -0.10 -0.11 0.05 -0.04 7.03 6.83 3gvxA1 ASN 198 HD22 -0.20 0.30 0.22 -0.04 7.74 8.02 3gvxA1 ALA 199 H 0.09 0.55 -0.39 -0.55 8.40 8.11 3gvxA1 ALA 199 HA 0.23 -0.05 0.34 -0.75 4.34 4.10 3gvxA1 ALA 199 HB3 0.28 -0.03 0.06 -0.04 1.41 1.68 3gvxA1 ARG 200 H 0.08 0.18 0.19 -0.55 8.46 8.36 3gvxA1 ARG 200 HA 0.04 -0.01 0.41 -0.75 4.34 4.03 3gvxA1 ARG 200 HB2 0.00 0.24 0.21 -0.04 1.90 2.31 3gvxA1 ARG 200 HB3 -0.02 0.05 -0.05 -0.04 1.80 1.74 3gvxA1 ARG 200 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.60 3gvxA1 ARG 200 HG3 0.01 -0.12 0.13 -0.04 1.67 1.66 3gvxA1 ARG 200 HD2 0.01 0.13 0.08 -0.04 3.22 3.40 3gvxA1 ARG 200 HD3 -0.01 0.14 -0.15 -0.04 3.22 3.17 3gvxA1 LYS 201 H 0.02 0.07 0.17 -0.55 8.42 8.12 3gvxA1 LYS 201 HA 0.05 0.06 0.53 -0.75 4.32 4.20 3gvxA1 LYS 201 HB2 0.01 0.00 0.11 -0.04 1.87 1.95 3gvxA1 LYS 201 HB3 0.02 -0.01 0.04 -0.04 1.79 1.79 3gvxA1 LYS 201 HG2 0.03 0.05 0.04 -0.04 1.46 1.54 3gvxA1 LYS 201 HG3 0.02 -0.01 0.10 -0.04 1.46 1.54 3gvxA1 LYS 201 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 3gvxA1 LYS 201 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 3gvxA1 LYS 201 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 3gvxA1 LYS 201 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 3gvxA1 ASN 202 H 0.06 0.06 0.09 -0.55 8.53 8.19 3gvxA1 ASN 202 HA 0.10 0.26 0.31 -0.75 4.76 4.67 3gvxA1 ASN 202 HB2 -0.04 0.25 0.03 -0.04 2.88 3.08 3gvxA1 ASN 202 HB3 -0.03 -0.01 0.21 -0.04 2.79 2.92 3gvxA1 ASN 202 HD21 0.01 -0.06 -0.05 -0.04 7.03 6.89 3gvxA1 ASN 202 HD22 -0.01 0.04 -0.07 -0.04 7.74 7.65 3gvxA1 LEU 203 H 0.06 0.13 -0.37 -0.55 8.37 7.66 3gvxA1 LEU 203 HA -0.11 0.26 0.32 -0.75 4.35 4.07 3gvxA1 LEU 203 HB2 0.05 0.07 -0.04 -0.04 1.64 1.67 3gvxA1 LEU 203 HB3 0.15 -0.07 -0.01 -0.04 1.64 1.66 3gvxA1 LEU 203 HG 0.08 -0.05 -0.48 -0.04 1.64 1.14 3gvxA1 LEU 203 HD13 -0.13 0.05 -0.31 -0.04 0.93 0.50 3gvxA1 LEU 203 HD23 0.15 -0.04 -0.12 -0.04 0.89 0.83 3gvxA1 THR 204 H -0.10 0.34 0.26 -0.55 8.28 8.23 3gvxA1 THR 204 HA 0.19 0.16 1.00 -0.75 4.39 4.99 3gvxA1 THR 204 HB 0.22 -0.05 0.23 -0.04 4.32 4.68 3gvxA1 THR 204 HG23 0.20 -0.04 -0.18 -0.04 1.22 1.16 3gvxA1 ILE 205 H 0.22 0.88 0.37 -0.55 8.25 9.18 3gvxA1 ILE 205 HA 0.09 0.19 1.12 -0.75 4.18 4.82 3gvxA1 ILE 205 HB 0.42 0.03 0.16 -0.04 1.89 2.45 3gvxA1 ILE 205 HG12 0.13 -0.04 -0.08 -0.04 1.49 1.46 3gvxA1 ILE 205 HG13 0.15 -0.02 -0.32 -0.04 1.21 0.99 3gvxA1 ILE 205 HG23 0.26 -0.03 -0.15 -0.04 0.93 0.97 3gvxA1 ILE 205 HD13 0.26 0.01 -0.12 -0.04 0.88 0.99 3gvxA1 VAL 206 H 0.03 0.85 0.48 -0.55 8.24 9.05 3gvxA1 VAL 206 HA -0.08 0.37 1.11 -0.75 4.13 4.78 3gvxA1 VAL 206 HB -0.05 -0.05 0.17 -0.04 2.12 2.15 3gvxA1 VAL 206 HG13 -0.07 -0.03 -0.09 -0.04 0.97 0.74 3gvxA1 VAL 206 HG23 -0.03 0.02 -0.19 -0.04 0.95 0.72 3gvxA1 ASN 207 H -0.19 0.74 0.43 -0.55 8.53 8.97 3gvxA1 ASN 207 HA -0.02 0.13 1.27 -0.75 4.76 5.38 3gvxA1 ASN 207 HB2 -0.03 0.10 -0.02 -0.04 2.88 2.90 3gvxA1 ASN 207 HB3 -0.21 -0.05 0.23 -0.04 2.79 2.71 3gvxA1 ASN 207 HD21 -0.10 0.14 -0.16 -0.04 7.03 6.87 3gvxA1 ASN 207 HD22 0.03 0.10 -0.07 -0.04 7.74 7.76 3gvxA1 VAL 208 H -0.02 0.58 0.22 -0.55 8.24 8.47 3gvxA1 VAL 208 HA -0.06 0.09 0.80 -0.75 4.13 4.20 3gvxA1 VAL 208 HB 0.01 -0.04 0.19 -0.04 2.12 2.24 3gvxA1 VAL 208 HG13 0.03 0.00 -0.15 -0.04 0.97 0.81 3gvxA1 VAL 208 HG23 0.01 0.01 -0.06 -0.04 0.95 0.86 3gvxA1 ALA 209 H -0.06 0.04 -0.15 -0.55 8.40 7.68 3gvxA1 ALA 209 HA -0.01 0.16 0.80 -0.75 4.34 4.53 3gvxA1 ALA 209 HB3 -0.00 0.06 0.01 -0.04 1.41 1.43 3gvxA1 ARG 210 H -0.05 0.26 0.14 -0.55 8.46 8.26 3gvxA1 ARG 210 HA -0.13 0.22 0.82 -0.75 4.34 4.50 3gvxA1 ARG 210 HB2 -0.03 0.02 0.04 -0.04 1.90 1.89 3gvxA1 ARG 210 HB3 -0.05 -0.10 0.03 -0.04 1.80 1.64 3gvxA1 ARG 210 HG2 -0.02 0.04 -0.30 -0.04 1.67 1.35 3gvxA1 ARG 210 HG3 -0.01 -0.00 -0.02 -0.04 1.67 1.59 3gvxA1 ARG 210 HD2 0.00 0.01 0.03 -0.04 3.22 3.23 3gvxA1 ARG 210 HD3 -0.06 -0.11 0.14 -0.04 3.22 3.15 3gvxA1 ALA 211 H -0.26 0.20 0.04 -0.55 8.40 7.83 3gvxA1 ALA 211 HA -0.53 0.18 0.37 -0.75 4.34 3.60 3gvxA1 ALA 211 HB3 -1.17 0.01 -0.24 -0.04 1.41 -0.03 3gvxA1 ASP 212 H -0.09 0.03 -0.18 -0.55 8.40 7.62 3gvxA1 ASP 212 HA 0.21 0.26 0.39 -0.75 4.63 4.73 3gvxA1 ASP 212 HB2 0.02 -0.05 -0.02 -0.04 2.71 2.63 3gvxA1 ASP 212 HB3 0.06 0.04 0.05 -0.04 2.70 2.81 3gvxA1 VAL 213 H -0.02 0.24 -0.60 -0.55 8.24 7.32 3gvxA1 VAL 213 HA 0.03 0.11 0.45 -0.75 4.13 3.96 3gvxA1 VAL 213 HB 0.01 0.10 0.06 -0.04 2.12 2.25 3gvxA1 VAL 213 HG13 0.04 0.02 0.03 -0.04 0.97 1.02 3gvxA1 VAL 213 HG23 0.01 -0.05 -0.06 -0.04 0.95 0.81 3gvxA1 VAL 214 H 0.09 0.37 -0.31 -0.55 8.24 7.84 3gvxA1 VAL 214 HA 0.05 0.30 0.96 -0.75 4.13 4.70 3gvxA1 VAL 214 HB 0.18 0.03 0.05 -0.04 2.12 2.34 3gvxA1 VAL 214 HG13 0.05 0.03 -0.18 -0.04 0.97 0.82 3gvxA1 VAL 214 HG23 0.10 -0.03 -0.13 -0.04 0.95 0.85 3gvxA1 SER 215 H -0.00 0.73 0.12 -0.55 8.46 8.76 3gvxA1 SER 215 HA -0.06 0.02 0.59 -0.75 4.49 4.29 3gvxA1 SER 215 HB2 -0.07 0.11 0.04 -0.04 3.95 4.00 3gvxA1 SER 215 HB3 -0.10 0.02 0.26 -0.04 3.93 4.07 3gvxA1 LYS 216 H -0.51 0.13 0.18 -0.55 8.42 7.67 3gvxA1 LYS 216 HA -1.24 0.14 0.38 -0.75 4.32 2.85 3gvxA1 LYS 216 HB2 -2.90 -0.03 0.13 -0.04 1.87 -0.96 3gvxA1 LYS 216 HB3 -0.96 -0.02 0.19 -0.04 1.79 0.96 3gvxA1 LYS 216 HG2 -0.88 0.04 -0.25 -0.04 1.46 0.33 3gvxA1 LYS 216 HG3 -2.68 0.02 0.03 -0.04 1.46 -1.21 3gvxA1 LYS 216 HD2 -1.00 -0.08 0.03 -0.04 1.69 0.59 3gvxA1 LYS 216 HD3 -0.57 -0.03 -0.01 -0.04 1.68 1.03 3gvxA1 LYS 216 HE2 -0.19 -0.01 -0.05 -0.04 2.99 2.70 3gvxA1 LYS 216 HE3 -0.19 0.05 0.02 -0.04 2.99 2.82 3gvxA1 PRO 217 HA -0.22 0.11 0.41 -0.51 4.44 4.23 3gvxA1 PRO 217 HB2 -0.13 0.03 -0.02 -0.04 2.28 2.12 3gvxA1 PRO 217 HB3 -0.17 0.03 0.09 -0.04 2.02 1.93 3gvxA1 PRO 217 HG2 -0.17 -0.01 -0.02 -0.04 2.03 1.78 3gvxA1 PRO 217 HG3 -0.17 0.05 0.04 -0.04 2.03 1.91 3gvxA1 PRO 217 HD2 -0.36 -0.04 0.16 -0.04 3.68 3.39 3gvxA1 PRO 217 HD3 -0.37 0.13 0.15 -0.04 3.65 3.51 3gvxA1 ASP 218 H -0.19 0.03 -0.77 -0.55 8.40 6.92 3gvxA1 ASP 218 HA -0.07 0.04 0.39 -0.75 4.63 4.24 3gvxA1 ASP 218 HB2 -0.12 0.23 0.10 -0.04 2.71 2.89 3gvxA1 ASP 218 HB3 -0.10 -0.08 0.07 -0.04 2.70 2.55 3gvxA1 ILE 220 HA -0.01 -0.03 0.30 -0.75 4.18 3.69 3gvxA1 ILE 220 HB -0.13 0.01 0.04 -0.04 1.89 1.77 3gvxA1 ILE 220 HG12 0.05 -0.01 -0.01 -0.04 1.49 1.48 3gvxA1 ILE 220 HG13 0.06 0.00 0.06 -0.04 1.21 1.29 3gvxA1 ILE 220 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.64 3gvxA1 ILE 220 HD13 -0.10 0.02 -0.02 -0.04 0.88 0.73 3gvxA1 GLY 221 H -0.05 0.51 -0.50 -0.55 8.43 7.85 3gvxA1 GLY 221 HA2 -0.04 0.01 0.43 -0.51 4.01 3.90 3gvxA1 GLY 221 HA3 -0.02 0.04 0.33 -0.51 4.01 3.85 3gvxA1 PHE 222 H 0.10 0.75 0.31 -0.55 8.34 8.95 3gvxA1 PHE 222 HA -0.04 0.01 0.45 -0.75 4.62 4.28 3gvxA1 PHE 222 HB2 -0.06 -0.02 0.09 -0.04 3.15 3.11 3gvxA1 PHE 222 HB3 -0.07 0.04 -0.05 -0.04 3.06 2.94 3gvxA1 PHE 222 HD2 -0.02 -0.01 -0.16 -0.04 7.28 7.05 3gvxA1 PHE 222 HE2 0.03 0.03 -0.15 -0.04 7.38 7.24 3gvxA1 PHE 222 HZ 0.04 0.11 -0.06 -0.04 7.32 7.37 3gvxA1 LEU 223 H 0.03 0.19 -0.32 -0.55 8.37 7.72 3gvxA1 LEU 223 HA -0.17 0.19 0.38 -0.75 4.35 3.99 3gvxA1 LEU 223 HB2 -0.01 0.08 0.04 -0.04 1.64 1.71 3gvxA1 LEU 223 HB3 -0.08 -0.03 0.00 -0.04 1.64 1.48 3gvxA1 LEU 223 HG 0.09 -0.08 -0.10 -0.04 1.64 1.51 3gvxA1 LEU 223 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.95 3gvxA1 LEU 223 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 3gvxA1 LYS 224 H -0.10 0.23 -0.54 -0.55 8.42 7.46 3gvxA1 LYS 224 HA -0.10 0.05 0.57 -0.75 4.32 4.09 3gvxA1 LYS 224 HB2 -0.06 0.14 0.11 -0.04 1.87 2.02 3gvxA1 LYS 224 HB3 -0.07 0.06 0.11 -0.04 1.79 1.86 3gvxA1 LYS 224 HG2 -0.06 -0.02 0.00 -0.04 1.46 1.34 3gvxA1 LYS 224 HG3 -0.05 -0.03 0.04 -0.04 1.46 1.37 3gvxA1 LYS 224 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 3gvxA1 LYS 224 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.54 3gvxA1 LYS 224 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 3gvxA1 LYS 224 HE3 -0.04 0.12 -0.09 -0.04 2.99 2.95 3gvxA1 GLU 225 H -0.16 0.41 -0.08 -0.55 8.60 8.23 3gvxA1 GLU 225 HA -0.10 -0.01 0.47 -0.75 4.29 3.89 3gvxA1 GLU 225 HB2 -0.09 0.07 0.16 -0.04 2.09 2.20 3gvxA1 GLU 225 HB3 -0.24 0.10 0.20 -0.04 1.99 2.01 3gvxA1 GLU 225 HG2 -0.10 0.00 -0.06 -0.04 2.34 2.14 3gvxA1 GLU 225 HG3 -0.06 -0.06 0.06 -0.04 2.34 2.24 3gvxA1 ARG 226 H -0.43 0.62 -0.14 -0.55 8.46 7.96 3gvxA1 ARG 226 HA -0.18 0.10 0.87 -0.75 4.34 4.37 3gvxA1 ARG 226 HB2 -0.97 0.14 0.18 -0.04 1.90 1.21 3gvxA1 ARG 226 HB3 -0.25 -0.12 0.14 -0.04 1.80 1.52 3gvxA1 ARG 226 HG2 -0.38 -0.04 -0.18 -0.04 1.67 1.03 3gvxA1 ARG 226 HG3 -0.45 0.03 -0.02 -0.04 1.67 1.18 3gvxA1 ARG 226 HD2 -0.08 0.00 0.07 -0.04 3.22 3.16 3gvxA1 ARG 226 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 3gvxA1 SER 227 H -0.10 0.20 -0.10 -0.55 8.46 7.92 3gvxA1 SER 227 HA -0.13 0.24 0.39 -0.75 4.49 4.24 3gvxA1 SER 227 HB2 -0.04 -0.02 0.12 -0.04 3.95 3.97 3gvxA1 SER 227 HB3 -0.06 0.06 0.09 -0.04 3.93 3.98 3gvxA1 ASP 228 H -0.02 -0.03 -0.49 -0.55 8.40 7.31 3gvxA1 ASP 228 HA 0.19 0.16 0.64 -0.75 4.63 4.87 3gvxA1 ASP 228 HB2 0.10 -0.01 0.13 -0.04 2.71 2.89 3gvxA1 ASP 228 HB3 0.06 -0.02 0.05 -0.04 2.70 2.74 3gvxA1 VAL 229 H 0.01 0.39 -0.14 -0.55 8.24 7.95 3gvxA1 VAL 229 HA 0.24 0.35 0.82 -0.75 4.13 4.79 3gvxA1 VAL 229 HB 0.06 0.05 0.08 -0.04 2.12 2.26 3gvxA1 VAL 229 HG13 0.36 -0.00 -0.24 -0.04 0.97 1.04 3gvxA1 VAL 229 HG23 0.20 -0.05 -0.02 -0.04 0.95 1.03 3gvxA1 TRP 230 H 0.38 0.49 0.33 -0.55 7.97 8.62 3gvxA1 TRP 230 HA 0.02 0.38 1.04 -0.75 4.62 5.31 3gvxA1 TRP 230 HB2 -0.27 0.01 0.07 -0.04 3.23 3.01 3gvxA1 TRP 230 HB3 -0.29 -0.09 -0.18 -0.04 3.23 2.63 3gvxA1 TRP 230 HD1 0.03 0.15 -0.48 -0.04 7.22 6.87 3gvxA1 TRP 230 HE1 0.09 0.02 -0.07 -0.04 10.20 10.20 3gvxA1 TRP 230 HE3 -0.24 -0.06 -0.35 -0.04 7.59 6.90 3gvxA1 TRP 230 HZ2 0.08 -0.02 -0.04 -0.04 7.44 7.41 3gvxA1 TRP 230 HZ3 -0.01 0.08 -0.05 -0.04 7.13 7.11 3gvxA1 TRP 230 HH2 0.05 -0.03 0.02 -0.04 7.19 7.19 3gvxA1 TYR 231 H 0.24 0.58 0.27 -0.55 8.29 8.82 3gvxA1 TYR 231 HA 0.15 0.16 1.02 -0.75 4.56 5.14 3gvxA1 TYR 231 HB2 0.15 0.02 -0.09 -0.04 3.06 3.09 3gvxA1 TYR 231 HB3 0.14 0.04 0.19 -0.04 2.98 3.31 3gvxA1 TYR 231 HD2 0.20 0.01 -0.05 -0.04 7.15 7.27 3gvxA1 TYR 231 HE2 0.02 -0.04 -0.09 -0.04 6.85 6.70 3gvxA1 LEU 232 H -0.04 0.94 0.38 -0.55 8.37 9.10 3gvxA1 LEU 232 HA 0.00 0.15 1.02 -0.75 4.35 4.78 3gvxA1 LEU 232 HB2 -0.03 -0.09 0.15 -0.04 1.64 1.63 3gvxA1 LEU 232 HB3 0.01 -0.02 0.04 -0.04 1.64 1.63 3gvxA1 LEU 232 HG 0.09 0.11 -0.13 -0.04 1.64 1.67 3gvxA1 LEU 232 HD13 0.05 0.02 -0.23 -0.04 0.93 0.73 3gvxA1 LEU 232 HD23 0.16 0.00 -0.31 -0.04 0.89 0.70 3gvxA1 SER 233 H -0.07 0.68 0.44 -0.55 8.46 8.97 3gvxA1 SER 233 HA -0.18 0.08 1.13 -0.75 4.49 4.78 3gvxA1 SER 233 HB2 -0.90 0.03 -0.30 -0.04 3.95 2.74 3gvxA1 SER 233 HB3 -0.05 0.06 0.05 -0.04 3.93 3.94 3gvxA1 ASP 234 H -0.08 0.66 0.41 -0.55 8.40 8.84 3gvxA1 ASP 234 HA 0.02 0.15 0.88 -0.75 4.63 4.92 3gvxA1 ASP 234 HB2 0.03 0.06 0.08 -0.04 2.71 2.84 3gvxA1 ASP 234 HB3 -0.08 0.05 0.15 -0.04 2.70 2.78 3gvxA1 VAL 235 H -0.13 0.14 0.02 -0.55 8.24 7.72 3gvxA1 VAL 235 HA -0.23 0.21 1.00 -0.75 4.13 4.36 3gvxA1 VAL 235 HB -0.35 -0.10 -0.01 -0.04 2.12 1.62 3gvxA1 VAL 235 HG13 -0.57 0.07 -0.23 -0.04 0.97 0.20 3gvxA1 VAL 235 HG23 -0.26 -0.02 -0.40 -0.04 0.95 0.23 3gvxA1 TRP 236 H -0.04 0.23 0.16 -0.55 7.97 7.77 3gvxA1 TRP 236 HA -0.62 0.20 0.78 -0.75 4.62 4.23 3gvxA1 TRP 236 HB2 -0.08 0.05 -0.33 -0.04 3.23 2.84 3gvxA1 TRP 236 HB3 -0.02 -0.02 -0.16 -0.04 3.23 2.99 3gvxA1 TRP 236 HD1 0.19 0.16 -0.18 -0.04 7.22 7.36 3gvxA1 TRP 236 HE1 0.29 0.21 0.07 -0.04 10.20 10.73 3gvxA1 TRP 236 HE3 0.02 0.03 -0.06 -0.04 7.59 7.53 3gvxA1 TRP 236 HZ2 0.24 0.19 -0.14 -0.04 7.44 7.68 3gvxA1 TRP 236 HZ3 0.34 0.02 -0.04 -0.04 7.13 7.41 3gvxA1 TRP 236 HH2 0.28 0.08 -0.00 -0.04 7.19 7.50 3gvxA1 TRP 237 H -0.81 0.23 0.09 -0.55 7.97 6.94 3gvxA1 TRP 237 HA -0.08 -0.08 0.48 -0.75 4.62 4.20 3gvxA1 TRP 237 HB2 -0.23 0.07 0.11 -0.04 3.23 3.14 3gvxA1 TRP 237 HB3 -0.11 0.01 0.02 -0.04 3.23 3.10 3gvxA1 TRP 237 HD1 -0.14 -0.06 -0.10 -0.04 7.22 6.88 3gvxA1 TRP 237 HE1 -0.18 0.60 0.02 -0.04 10.20 10.59 3gvxA1 TRP 237 HE3 -2.10 -0.02 0.10 -0.04 7.59 5.53 3gvxA1 TRP 237 HZ2 -0.31 0.05 -0.32 -0.04 7.44 6.81 3gvxA1 TRP 237 HZ3 -2.61 0.09 0.01 -0.04 7.13 4.57 3gvxA1 TRP 237 HH2 -0.57 0.08 -0.04 -0.04 7.19 6.62 3gvxA1 ASN 238 H 0.14 0.05 0.20 -0.55 8.53 8.37 3gvxA1 ASN 238 HA 0.12 0.02 0.33 -0.75 4.76 4.47 3gvxA1 ASN 238 HB2 0.21 0.27 -0.11 -0.04 2.88 3.21 3gvxA1 ASN 238 HB3 0.13 0.00 0.16 -0.04 2.79 3.04 3gvxA1 ASN 238 HD21 0.08 -0.02 -0.06 -0.04 7.03 7.00 3gvxA1 ASN 238 HD22 0.14 0.08 -0.17 -0.04 7.74 7.74 3gvxA1 GLU 239 H 0.12 0.06 -0.02 -0.55 8.60 8.22 3gvxA1 GLU 239 HA 0.14 0.05 0.20 -0.75 4.29 3.93 3gvxA1 GLU 239 HB2 0.11 -0.02 0.06 -0.04 2.09 2.20 3gvxA1 GLU 239 HB3 0.11 0.06 0.02 -0.04 1.99 2.14 3gvxA1 GLU 239 HG2 0.16 0.02 -0.07 -0.04 2.34 2.40 3gvxA1 GLU 239 HG3 0.13 0.21 0.00 -0.04 2.34 2.64 3gvxA1 PRO 240 HA 0.07 0.00 0.35 -0.51 4.44 4.36 3gvxA1 PRO 240 HB2 0.03 0.04 0.09 -0.04 2.28 2.40 3gvxA1 PRO 240 HB3 0.04 0.03 0.09 -0.04 2.02 2.13 3gvxA1 PRO 240 HG2 0.04 0.04 0.03 -0.04 2.03 2.10 3gvxA1 PRO 240 HG3 0.03 0.03 0.06 -0.04 2.03 2.10 3gvxA1 PRO 240 HD2 0.04 0.11 0.46 -0.04 3.68 4.25 3gvxA1 PRO 240 HD3 0.04 0.07 -0.11 -0.04 3.65 3.61 3gvxA1 GLU 241 H 0.08 0.26 -0.04 -0.55 8.60 8.35 3gvxA1 GLU 241 HA 0.06 0.08 0.60 -0.75 4.29 4.27 3gvxA1 GLU 241 HB2 0.08 -0.02 0.22 -0.04 2.09 2.33 3gvxA1 GLU 241 HB3 0.05 -0.04 0.09 -0.04 1.99 2.05 3gvxA1 GLU 241 HG2 0.08 0.18 0.06 -0.04 2.34 2.62 3gvxA1 GLU 241 HG3 0.06 -0.05 0.05 -0.04 2.34 2.36 3gvxA1 ILE 242 H 0.07 0.44 -0.03 -0.55 8.25 8.17 3gvxA1 ILE 242 HA 0.37 0.21 0.43 -0.75 4.18 4.44 3gvxA1 ILE 242 HB -0.33 -0.01 -0.12 -0.04 1.89 1.39 3gvxA1 ILE 242 HG12 -0.01 0.21 0.12 -0.04 1.49 1.77 3gvxA1 ILE 242 HG13 -0.08 -0.05 -0.01 -0.04 1.21 1.03 3gvxA1 ILE 242 HG23 0.21 -0.01 -0.32 -0.04 0.93 0.77 3gvxA1 ILE 242 HD13 -0.19 -0.02 -0.08 -0.04 0.88 0.55 3gvxA1 THR 243 H 0.49 0.30 0.18 -0.55 8.28 8.70 3gvxA1 THR 243 HA 0.08 0.15 0.83 -0.75 4.39 4.70 3gvxA1 THR 243 HB 0.10 -0.07 0.05 -0.04 4.32 4.36 3gvxA1 THR 243 HG23 0.09 0.05 -0.22 -0.04 1.22 1.09 3gvxA1 GLU 244 H 0.08 0.13 0.12 -0.55 8.60 8.39 3gvxA1 GLU 244 HA 0.09 0.01 0.29 -0.75 4.29 3.93 3gvxA1 GLU 244 HB2 0.33 0.28 0.01 -0.04 2.09 2.67 3gvxA1 GLU 244 HB3 0.21 0.04 0.19 -0.04 1.99 2.39 3gvxA1 GLU 244 HG2 0.06 0.01 0.00 -0.04 2.34 2.37 3gvxA1 GLU 244 HG3 0.09 -0.08 -0.20 -0.04 2.34 2.11 3gvxA1 THR 245 H -0.06 0.03 -0.15 -0.55 8.28 7.55 3gvxA1 THR 245 HA -0.40 0.27 0.64 -0.75 4.39 4.14 3gvxA1 THR 245 HB -0.49 0.03 -0.03 -0.04 4.32 3.79 3gvxA1 THR 245 HG23 -1.25 -0.00 -0.30 -0.04 1.22 -0.37 3gvxA1 ASN 246 H -0.04 -0.02 -0.18 -0.55 8.53 7.74 3gvxA1 ASN 246 HA -0.06 0.21 0.58 -0.75 4.76 4.74 3gvxA1 ASN 246 HB2 -0.04 -0.06 0.05 -0.04 2.88 2.79 3gvxA1 ASN 246 HB3 -0.02 -0.02 0.15 -0.04 2.79 2.86 3gvxA1 ASN 246 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.95 3gvxA1 ASN 246 HD22 -0.02 -0.04 0.02 -0.04 7.74 7.66 3gvxA1 LEU 247 H -0.03 0.51 0.04 -0.55 8.37 8.34 3gvxA1 LEU 247 HA -0.04 0.14 0.84 -0.75 4.35 4.54 3gvxA1 LEU 247 HB2 -0.02 0.03 -0.26 -0.04 1.64 1.34 3gvxA1 LEU 247 HB3 -0.04 -0.02 -0.06 -0.04 1.64 1.48 3gvxA1 LEU 247 HG 0.08 -0.03 -0.43 -0.04 1.64 1.22 3gvxA1 LEU 247 HD13 0.34 0.02 -0.08 -0.04 0.93 1.17 3gvxA1 LEU 247 HD23 0.07 0.05 -0.30 -0.04 0.89 0.67 3gvxA1 ARG 248 H -0.13 0.12 0.11 -0.55 8.46 8.01 3gvxA1 ARG 248 HA -0.10 0.11 0.55 -0.75 4.34 4.15 3gvxA1 ARG 248 HB2 -0.08 -0.02 0.10 -0.04 1.90 1.86 3gvxA1 ARG 248 HB3 -0.18 -0.02 0.21 -0.04 1.80 1.76 3gvxA1 ARG 248 HG2 -0.21 0.06 -0.30 -0.04 1.67 1.18 3gvxA1 ARG 248 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.60 3gvxA1 ARG 248 HD2 0.02 0.00 -0.01 -0.04 3.22 3.19 3gvxA1 ARG 248 HD3 -0.04 -0.04 0.03 -0.04 3.22 3.12 3gvxA1 ASN 249 H -0.46 0.08 0.03 -0.55 8.53 7.64 3gvxA1 ASN 249 HA -2.93 0.15 0.58 -0.75 4.76 1.81 3gvxA1 ASN 249 HB2 -1.43 0.09 0.21 -0.04 2.88 1.71 3gvxA1 ASN 249 HB3 -1.30 0.05 0.07 -0.04 2.79 1.57 3gvxA1 ASN 249 HD21 -0.22 0.51 0.21 -0.04 7.03 7.49 3gvxA1 ASN 249 HD22 -0.31 0.27 0.15 -0.04 7.74 7.81 3gvxA1 ALA 250 H -0.40 0.70 -0.06 -0.55 8.40 8.10 3gvxA1 ALA 250 HA 0.16 0.20 0.64 -0.75 4.34 4.58 3gvxA1 ALA 250 HB3 0.12 -0.00 -0.06 -0.04 1.41 1.43 3gvxA1 ILE 251 H 0.14 0.43 0.38 -0.55 8.25 8.66 3gvxA1 ILE 251 HA 0.12 0.17 0.76 -0.75 4.18 4.48 3gvxA1 ILE 251 HB 0.10 -0.09 0.10 -0.04 1.89 1.96 3gvxA1 ILE 251 HG12 0.30 0.18 0.02 -0.04 1.49 1.94 3gvxA1 ILE 251 HG13 0.39 -0.05 -0.37 -0.04 1.21 1.13 3gvxA1 ILE 251 HG23 0.06 0.01 -0.01 -0.04 0.93 0.94 3gvxA1 ILE 251 HD13 0.07 0.00 -0.07 -0.04 0.88 0.84 3gvxA1 LEU 252 H 0.03 0.23 0.18 -0.55 8.37 8.26 3gvxA1 LEU 252 HA 0.03 0.30 1.26 -0.75 4.35 5.18 3gvxA1 LEU 252 HB2 -0.07 -0.02 -0.03 -0.04 1.64 1.48 3gvxA1 LEU 252 HB3 -0.04 0.02 0.03 -0.04 1.64 1.60 3gvxA1 LEU 252 HG 0.01 -0.08 -0.39 -0.04 1.64 1.14 3gvxA1 LEU 252 HD13 -0.38 0.01 -0.06 -0.04 0.93 0.45 3gvxA1 LEU 252 HD23 0.22 0.05 -0.04 -0.04 0.89 1.08 3gvxA1 SER 253 H 0.04 0.59 0.40 -0.55 8.46 8.94 3gvxA1 SER 253 HA 0.05 0.19 0.72 -0.75 4.49 4.69 3gvxA1 SER 253 HB2 0.16 -0.01 0.03 -0.04 3.95 4.09 3gvxA1 SER 253 HB3 0.17 0.09 -0.13 -0.04 3.93 4.03 3gvxA1 PRO 254 HA 0.04 0.13 0.59 -0.51 4.44 4.69 3gvxA1 PRO 254 HB2 0.03 0.04 0.18 -0.04 2.28 2.48 3gvxA1 PRO 254 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 3gvxA1 PRO 254 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 3gvxA1 PRO 254 HG3 0.01 0.06 0.06 -0.04 2.03 2.13 3gvxA1 PRO 254 HD2 0.05 0.10 0.16 -0.04 3.68 3.95 3gvxA1 PRO 254 HD3 0.02 0.17 0.10 -0.04 3.65 3.90 3gvxA1 HIS 255 H 0.03 0.57 0.09 -0.55 8.41 8.55 3gvxA1 HIS 255 HA -0.07 0.05 0.44 -0.75 4.63 4.30 3gvxA1 HIS 255 HB2 -0.01 -0.07 -0.09 -0.04 3.26 3.05 3gvxA1 HIS 255 HB3 -0.03 0.12 0.14 -0.04 3.20 3.38 3gvxA1 HIS 255 HD2 -0.07 -0.10 -0.02 -0.04 6.97 6.74 3gvxA1 HIS 255 HE1 -0.04 -0.05 0.05 -0.04 7.75 7.66 3gvxA1 VAL 256 H -0.08 0.05 -0.24 -0.55 8.24 7.43 3gvxA1 VAL 256 HA -0.04 0.31 0.90 -0.75 4.13 4.54 3gvxA1 VAL 256 HB -0.01 0.01 0.10 -0.04 2.12 2.18 3gvxA1 VAL 256 HG13 0.00 0.07 -0.18 -0.04 0.97 0.82 3gvxA1 VAL 256 HG23 -0.00 -0.02 -0.16 -0.04 0.95 0.72 3gvxA1 ALA 257 H -0.20 0.07 -0.15 -0.55 8.40 7.57 3gvxA1 ALA 257 HA -0.46 0.10 0.36 -0.75 4.34 3.59 3gvxA1 ALA 257 HB3 -0.15 -0.01 0.07 -0.04 1.41 1.29 3gvxA1 GLY 258 H -0.02 0.08 -0.52 -0.55 8.43 7.42 3gvxA1 GLY 258 HA2 0.09 0.19 0.84 -0.51 4.01 4.62 3gvxA1 GLY 258 HA3 0.15 -0.14 0.30 -0.51 4.01 3.80 3gvxA1 GLY 259 H 0.17 0.02 0.06 -0.55 8.43 8.14 3gvxA1 GLY 259 HA2 0.18 0.13 0.30 -0.51 4.01 4.11 3gvxA1 GLY 259 HA3 0.03 -0.02 0.25 -0.51 4.01 3.76 3gvxA1 SER 261 HA -0.08 -0.04 0.24 -0.75 4.49 3.85 3gvxA1 SER 261 HB2 -0.05 -0.02 0.10 -0.04 3.95 3.94 3gvxA1 SER 261 HB3 -0.06 -0.01 0.07 -0.04 3.93 3.89 3gvxA1 GLY 262 H -0.04 0.16 0.14 -0.55 8.43 8.15 3gvxA1 GLY 262 HA2 -0.03 0.08 0.43 -0.51 4.01 3.98 3gvxA1 GLY 262 HA3 -0.02 -0.01 0.36 -0.51 4.01 3.82 3gvxA1 GLU 263 H -0.04 0.20 -0.09 -0.55 8.60 8.12 3gvxA1 GLU 263 HA -0.04 0.12 0.52 -0.75 4.29 4.14 3gvxA1 GLU 263 HB2 -0.01 -0.11 0.12 -0.04 2.09 2.04 3gvxA1 GLU 263 HB3 -0.01 0.18 -0.02 -0.04 1.99 2.10 3gvxA1 GLU 263 HG2 -0.02 -0.15 -0.20 -0.04 2.34 1.93 3gvxA1 GLU 263 HG3 -0.01 0.04 -0.13 -0.04 2.34 2.19 3gvxA1 ILE 264 H -0.02 0.23 0.10 -0.55 8.25 8.01 3gvxA1 ILE 264 HA -0.02 0.24 0.76 -0.75 4.18 4.41 3gvxA1 ILE 264 HB -0.02 0.00 0.09 -0.04 1.89 1.92 3gvxA1 ILE 264 HG12 -0.17 0.03 -0.11 -0.04 1.49 1.19 3gvxA1 ILE 264 HG13 -0.10 -0.04 -0.49 -0.04 1.21 0.54 3gvxA1 ILE 264 HG23 -0.05 0.01 -0.03 -0.04 0.93 0.82 3gvxA1 ILE 264 HD13 -0.15 0.01 -0.04 -0.04 0.88 0.66 3gvxA1 ASP 266 HA 0.03 -0.02 0.07 -0.75 4.63 3.96 3gvxA1 ASP 266 HB2 0.05 0.01 0.12 -0.04 2.71 2.84 3gvxA1 ASP 266 HB3 0.07 0.02 -0.06 -0.04 2.70 2.68 3gvxA1 ILE 267 H -0.04 0.29 0.19 -0.55 8.25 8.13 3gvxA1 ILE 267 HA -0.05 0.09 0.47 -0.75 4.18 3.93 3gvxA1 ILE 267 HB -0.05 0.07 0.14 -0.04 1.89 2.01 3gvxA1 ILE 267 HG12 -0.08 -0.10 0.11 -0.04 1.49 1.38 3gvxA1 ILE 267 HG13 -0.05 0.05 0.06 -0.04 1.21 1.23 3gvxA1 ILE 267 HG23 -0.15 0.01 0.00 -0.04 0.93 0.76 3gvxA1 ILE 267 HD13 -0.09 0.02 0.02 -0.04 0.88 0.79 3gvxA1 ALA 268 H -0.13 0.18 -0.09 -0.55 8.40 7.80 3gvxA1 ALA 268 HA -0.21 0.04 0.44 -0.75 4.34 3.86 3gvxA1 ALA 268 HB3 -0.14 0.05 0.09 -0.04 1.41 1.37 3gvxA1 ILE 269 H -0.10 0.11 -0.28 -0.55 8.25 7.42 3gvxA1 ILE 269 HA -0.31 0.06 0.32 -0.75 4.18 3.50 3gvxA1 ILE 269 HB -0.09 0.16 0.05 -0.04 1.89 1.98 3gvxA1 ILE 269 HG12 -0.05 -0.05 -0.07 -0.04 1.49 1.28 3gvxA1 ILE 269 HG13 0.03 -0.02 -0.04 -0.04 1.21 1.14 3gvxA1 ILE 269 HG23 -0.27 -0.00 -0.20 -0.04 0.93 0.41 3gvxA1 ILE 269 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.78 3gvxA1 GLN 270 H -0.10 0.57 -0.17 -0.55 8.47 8.22 3gvxA1 GLN 270 HA 0.01 0.02 0.40 -0.75 4.36 4.04 3gvxA1 GLN 270 HB2 -0.02 0.04 0.09 -0.04 2.15 2.22 3gvxA1 GLN 270 HB3 -0.05 0.07 0.23 -0.04 2.02 2.24 3gvxA1 GLN 270 HG2 -0.01 -0.02 -0.04 -0.04 2.40 2.30 3gvxA1 GLN 270 HG3 0.00 -0.01 -0.31 -0.04 2.39 2.03 3gvxA1 GLN 270 HE21 0.04 0.03 -0.02 -0.04 6.97 6.97 3gvxA1 GLN 270 HE22 0.04 -0.01 -0.05 -0.04 7.69 7.63 3gvxA1 LEU 271 H -0.08 0.69 -0.01 -0.55 8.37 8.42 3gvxA1 LEU 271 HA -0.01 0.05 0.46 -0.75 4.35 4.09 3gvxA1 LEU 271 HB2 -0.08 0.12 0.16 -0.04 1.64 1.80 3gvxA1 LEU 271 HB3 -0.04 -0.07 -0.02 -0.04 1.64 1.47 3gvxA1 LEU 271 HG -0.03 0.01 -0.01 -0.04 1.64 1.57 3gvxA1 LEU 271 HD13 -0.04 0.03 -0.02 -0.04 0.93 0.86 3gvxA1 LEU 271 HD23 -0.07 -0.05 -0.17 -0.04 0.89 0.57 3gvxA1 ALA 272 H -0.13 0.47 -0.32 -0.55 8.40 7.87 3gvxA1 ALA 272 HA -0.02 0.07 0.52 -0.75 4.34 4.15 3gvxA1 ALA 272 HB3 -0.15 0.02 0.05 -0.04 1.41 1.29 3gvxA1 PHE 273 H -0.16 0.56 -0.07 -0.55 8.34 8.11 3gvxA1 PHE 273 HA -0.07 0.03 0.39 -0.75 4.62 4.22 3gvxA1 PHE 273 HB2 -0.02 0.13 0.09 -0.04 3.15 3.31 3gvxA1 PHE 273 HB3 -0.07 -0.02 -0.08 -0.04 3.06 2.85 3gvxA1 PHE 273 HD2 -0.02 -0.01 -0.19 -0.04 7.28 7.01 3gvxA1 PHE 273 HE2 0.03 0.02 -0.08 -0.04 7.38 7.31 3gvxA1 PHE 273 HZ 0.11 -0.05 -0.09 -0.04 7.32 7.25 3gvxA1 GLU 274 H 0.08 0.43 -0.21 -0.55 8.60 8.36 3gvxA1 GLU 274 HA 0.06 0.11 0.46 -0.75 4.29 4.17 3gvxA1 GLU 274 HB2 0.03 0.00 0.14 -0.04 2.09 2.22 3gvxA1 GLU 274 HB3 0.04 -0.03 -0.01 -0.04 1.99 1.94 3gvxA1 GLU 274 HG2 0.05 0.03 0.02 -0.04 2.34 2.41 3gvxA1 GLU 274 HG3 0.06 0.08 0.03 -0.04 2.34 2.47 3gvxA1 ASN 275 H 0.04 0.43 -0.36 -0.55 8.53 8.10 3gvxA1 ASN 275 HA 0.05 -0.01 0.38 -0.75 4.76 4.42 3gvxA1 ASN 275 HB2 0.02 0.10 0.19 -0.04 2.88 3.15 3gvxA1 ASN 275 HB3 0.02 0.13 0.08 -0.04 2.79 2.97 3gvxA1 ASN 275 HD21 0.02 -0.06 -0.00 -0.04 7.03 6.95 3gvxA1 ASN 275 HD22 -0.01 0.06 -0.07 -0.04 7.74 7.68 3gvxA1 VAL 276 H 0.06 0.33 -0.39 -0.55 8.24 7.70 3gvxA1 VAL 276 HA 0.04 0.04 0.37 -0.75 4.13 3.83 3gvxA1 VAL 276 HB 0.01 0.13 0.11 -0.04 2.12 2.32 3gvxA1 VAL 276 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.73 3gvxA1 VAL 276 HG23 0.06 0.04 -0.06 -0.04 0.95 0.95 3gvxA1 ARG 277 H 0.03 0.49 -0.18 -0.55 8.46 8.25 3gvxA1 ARG 277 HA 0.24 0.04 0.28 -0.75 4.34 4.15 3gvxA1 ARG 277 HB2 -0.03 0.05 0.06 -0.04 1.90 1.94 3gvxA1 ARG 277 HB3 0.08 0.02 0.11 -0.04 1.80 1.98 3gvxA1 ARG 277 HG2 0.33 -0.03 0.00 -0.04 1.67 1.93 3gvxA1 ARG 277 HG3 0.20 0.13 0.04 -0.04 1.67 2.01 3gvxA1 ARG 277 HD2 0.11 -0.05 -0.17 -0.04 3.22 3.07 3gvxA1 ARG 277 HD3 0.14 0.05 -0.07 -0.04 3.22 3.29 3gvxA1 ASN 278 H 0.10 0.57 -0.22 -0.55 8.53 8.44 3gvxA1 ASN 278 HA 0.08 0.00 0.41 -0.75 4.76 4.50 3gvxA1 ASN 278 HB2 0.07 0.06 0.13 -0.04 2.88 3.10 3gvxA1 ASN 278 HB3 0.04 -0.06 -0.01 -0.04 2.79 2.72 3gvxA1 ASN 278 HD21 0.03 -0.07 -0.06 -0.04 7.03 6.90 3gvxA1 ASN 278 HD22 0.03 -0.05 -0.06 -0.04 7.74 7.62 3gvxA1 PHE 279 H 0.17 0.54 -0.24 -0.55 8.34 8.26 3gvxA1 PHE 279 HA -0.12 -0.05 0.34 -0.75 4.62 4.03 3gvxA1 PHE 279 HB2 -0.16 0.03 0.13 -0.04 3.15 3.11 3gvxA1 PHE 279 HB3 -0.36 0.19 0.10 -0.04 3.06 2.95 3gvxA1 PHE 279 HD2 -1.10 -0.01 -0.12 -0.04 7.28 6.01 3gvxA1 PHE 279 HE2 -0.27 -0.04 -0.01 -0.04 7.38 7.01 3gvxA1 PHE 279 HZ -0.12 0.03 0.03 -0.04 7.32 7.21 3gvxA1 PHE 280 H 0.26 0.35 -0.48 -0.55 8.34 7.92 3gvxA1 PHE 280 HA -0.01 0.11 0.74 -0.75 4.62 4.71 3gvxA1 PHE 280 HB2 0.30 0.08 0.00 -0.04 3.15 3.49 3gvxA1 PHE 280 HB3 0.13 -0.04 0.13 -0.04 3.06 3.23 3gvxA1 PHE 280 HD2 0.23 0.06 -0.04 -0.04 7.28 7.49 3gvxA1 PHE 280 HE2 0.19 -0.06 -0.06 -0.04 7.38 7.41 3gvxA1 PHE 280 HZ 0.16 0.03 -0.13 -0.04 7.32 7.34 3gvxA1 GLU 281 H 0.09 0.46 -0.43 -0.55 8.60 8.18 3gvxA1 GLU 281 HA 0.06 0.02 0.22 -0.75 4.29 3.84 3gvxA1 GLU 281 HB2 0.05 0.05 0.18 -0.04 2.09 2.33 3gvxA1 GLU 281 HB3 0.03 -0.10 0.05 -0.04 1.99 1.93 3gvxA1 GLU 281 HG2 0.02 0.12 -0.67 -0.04 2.34 1.78 3gvxA1 GLU 281 HG3 -0.00 -0.10 -0.10 -0.04 2.34 2.09