============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 4 1.000 121.781 24.388 -8.938 -99.200 -91.000 TYR 21 0.840 133.086 17.228 -10.372 -99.200 -91.000 TYR 23 0.840 130.200 11.290 -16.046 -99.200 -91.000 HIS 38 0.900 126.257 8.833 -5.821 -99.200 -91.000 HIS 39 0.900 125.163 13.397 -13.264 -99.200 -91.000 HIS 42 0.900 122.146 4.552 -7.483 -99.200 -91.000 HIS 43 0.900 120.935 14.342 -8.887 -99.200 -91.000 TYR 46 0.840 117.363 9.187 -5.528 -99.200 -91.000 HIS 57 0.900 97.981 15.682 -6.627 -99.200 -91.000 HIS 90 0.900 116.843 17.377 -8.518 -99.200 -91.000 HIS 93 0.900 122.144 11.686 -4.532 -99.200 -91.000 PHE 96 1.000 128.343 13.482 -2.734 -99.200 -91.000 TRP 97 1.040 125.861 15.424 -8.492 -99.200 -91.000 TRP6 97 1.020 126.885 13.367 -7.936 -99.200 -91.000 PHE 120 1.000 132.010 21.502 14.772 -99.200 -91.000 PHE 123 1.000 139.835 19.647 8.229 -99.200 -91.000 PHE 126 1.000 133.817 19.765 10.180 -99.200 -91.000 PHE 130 1.000 131.073 15.375 7.544 -99.200 -91.000 PHE 138 1.000 122.795 -0.831 11.299 -99.200 -91.000 TRP 142 1.040 122.468 11.918 1.694 -99.200 -91.000 TRP6 142 1.020 123.953 12.986 0.196 -99.200 -91.000 TRP 144 1.040 122.789 16.080 5.697 -99.200 -91.000 TRP6 144 1.020 122.955 16.754 3.439 -99.200 -91.000 TYR 170 0.840 122.075 27.074 3.394 -99.200 -91.000 TRP 178 1.040 121.386 6.554 0.557 -99.200 -91.000 TRP6 178 1.020 119.548 5.387 -0.371 -99.200 -91.000 HIS 180 0.900 123.577 5.181 -3.937 -99.200 -91.000 TYR 182 0.840 130.169 2.937 1.548 -99.200 -91.000 TYR 183 0.840 129.601 -3.223 -1.193 -99.200 -91.000 TYR 186 0.840 136.935 4.005 -0.828 -99.200 -91.000 TYR 193 0.840 132.723 7.821 0.289 -99.200 -91.000 TRP 197 1.040 133.445 13.288 0.249 -99.200 -91.000 TRP6 197 1.020 132.779 15.020 1.704 -99.200 -91.000 TRP 198 1.040 137.245 14.337 5.512 -99.200 -91.000 TRP6 198 1.020 135.839 16.191 5.916 -99.200 -91.000 TRP 203 1.040 138.158 22.711 2.401 -99.200 -91.000 TRP6 203 1.020 136.512 22.261 4.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gv3A1 SER 25 HA 0.02 -0.35 0.18 -0.75 4.49 3.59 1gv3A1 SER 25 HB2 0.08 0.18 -0.36 -0.04 3.95 3.81 1gv3A1 SER 25 HB3 0.06 -0.18 -0.33 -0.04 3.93 3.44 1gv3A1 ILE 26 H -0.06 -0.26 0.14 -0.55 8.25 7.51 1gv3A1 ILE 26 HA -0.21 0.35 0.84 -0.75 4.18 4.42 1gv3A1 ILE 26 HB -0.21 -0.20 0.07 -0.04 1.89 1.51 1gv3A1 ILE 26 HG12 -0.12 -0.09 -0.26 -0.04 1.49 0.99 1gv3A1 ILE 26 HG13 -0.21 -0.07 -0.07 -0.04 1.21 0.82 1gv3A1 ILE 26 HG23 -0.46 0.02 -0.11 -0.04 0.93 0.33 1gv3A1 ILE 26 HD13 -0.32 0.09 -0.13 -0.04 0.88 0.47 1gv3A1 GLY 27 H -0.15 -0.16 0.16 -0.55 8.43 7.74 1gv3A1 GLY 27 HA2 -0.31 0.10 0.41 -0.51 4.01 3.70 1gv3A1 GLY 27 HA3 -0.36 -0.09 0.34 -0.51 4.01 3.39 1gv3A1 PHE 28 H 0.04 0.13 -0.04 -0.55 8.34 7.91 1gv3A1 PHE 28 HA 0.05 0.20 0.76 -0.75 4.62 4.87 1gv3A1 PHE 28 HB2 0.03 0.21 -0.00 -0.04 3.15 3.34 1gv3A1 PHE 28 HB3 0.04 -0.14 0.03 -0.04 3.06 2.95 1gv3A1 PHE 28 HD2 0.04 0.01 -0.09 -0.04 7.28 7.20 1gv3A1 PHE 28 HE2 0.07 0.01 -0.03 -0.04 7.38 7.39 1gv3A1 PHE 28 HZ 0.10 0.01 -0.02 -0.04 7.32 7.38 1gv3A1 ILE 29 H 0.22 0.08 0.08 -0.55 8.25 8.08 1gv3A1 ILE 29 HA 0.15 0.28 0.33 -0.75 4.18 4.18 1gv3A1 ILE 29 HB 0.11 -0.12 0.08 -0.04 1.89 1.92 1gv3A1 ILE 29 HG12 0.16 0.14 -0.10 -0.04 1.49 1.65 1gv3A1 ILE 29 HG13 0.15 -0.03 -0.02 -0.04 1.21 1.26 1gv3A1 ILE 29 HG23 0.08 0.02 -0.12 -0.04 0.93 0.87 1gv3A1 ILE 29 HD13 0.11 0.00 -0.12 -0.04 0.88 0.83 1gv3A1 ASP 30 H 0.12 -0.01 -0.02 -0.55 8.40 7.94 1gv3A1 ASP 30 HA 0.06 0.24 0.65 -0.75 4.63 4.83 1gv3A1 ASP 30 HB2 0.03 0.01 0.11 -0.04 2.71 2.81 1gv3A1 ASP 30 HB3 0.04 -0.00 0.05 -0.04 2.70 2.74 1gv3A1 ARG 31 H 0.14 0.18 -0.48 -0.55 8.46 7.74 1gv3A1 ARG 31 HA 0.06 0.13 0.57 -0.75 4.34 4.35 1gv3A1 ARG 31 HB2 0.04 0.04 0.03 -0.04 1.90 1.97 1gv3A1 ARG 31 HB3 0.01 0.10 -0.18 -0.04 1.80 1.69 1gv3A1 ARG 31 HG2 -0.01 -0.17 -0.17 -0.04 1.67 1.28 1gv3A1 ARG 31 HG3 0.04 0.03 -0.20 -0.04 1.67 1.50 1gv3A1 ARG 31 HD2 -0.12 0.03 -0.07 -0.04 3.22 3.03 1gv3A1 ARG 31 HD3 -0.10 0.01 -0.12 -0.04 3.22 2.98 1gv3A1 GLN 32 H 0.06 0.14 0.10 -0.55 8.47 8.22 1gv3A1 GLN 32 HA 0.07 0.06 0.67 -0.75 4.36 4.40 1gv3A1 GLN 32 HB2 0.05 0.04 0.00 -0.04 2.15 2.20 1gv3A1 GLN 32 HB3 0.03 -0.16 0.09 -0.04 2.02 1.95 1gv3A1 GLN 32 HG2 0.04 0.14 -0.04 -0.04 2.40 2.49 1gv3A1 GLN 32 HG3 0.04 0.05 0.02 -0.04 2.39 2.45 1gv3A1 GLN 32 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1gv3A1 GLN 32 HE22 0.02 0.34 -0.00 -0.04 7.69 8.01 1gv3A1 LEU 33 H 0.03 -0.01 0.21 -0.55 8.37 8.06 1gv3A1 LEU 33 HA 0.17 0.18 0.66 -0.75 4.35 4.60 1gv3A1 LEU 33 HB2 -0.06 -0.08 0.23 -0.04 1.64 1.68 1gv3A1 LEU 33 HB3 -0.02 -0.18 0.27 -0.04 1.64 1.66 1gv3A1 LEU 33 HG -0.00 0.11 0.01 -0.04 1.64 1.71 1gv3A1 LEU 33 HD13 0.03 0.02 0.04 -0.04 0.93 0.98 1gv3A1 LEU 33 HD23 -0.53 0.01 -0.02 -0.04 0.89 0.30 1gv3A1 GLY 34 H 0.13 0.20 0.18 -0.55 8.43 8.40 1gv3A1 GLY 34 HA2 0.06 0.07 0.38 -0.51 4.01 4.01 1gv3A1 GLY 34 HA3 0.07 0.09 0.29 -0.51 4.01 3.96 1gv3A1 THR 35 H 0.05 0.28 0.10 -0.55 8.28 8.16 1gv3A1 THR 35 HA 0.07 0.10 0.56 -0.75 4.39 4.36 1gv3A1 THR 35 HB 0.05 -0.07 0.08 -0.04 4.32 4.34 1gv3A1 THR 35 HG23 0.07 -0.03 -0.25 -0.04 1.22 0.97 1gv3A1 ASN 36 H 0.04 0.11 -0.18 -0.55 8.53 7.96 1gv3A1 ASN 36 HA 0.03 0.18 0.99 -0.75 4.76 5.20 1gv3A1 ASN 36 HB2 0.03 0.41 0.03 -0.04 2.88 3.30 1gv3A1 ASN 36 HB3 0.03 -0.06 0.18 -0.04 2.79 2.89 1gv3A1 ASN 36 HD21 0.01 -0.05 0.02 -0.04 7.03 6.97 1gv3A1 ASN 36 HD22 0.02 -0.02 0.10 -0.04 7.74 7.79 1gv3A1 PRO 37 HA 0.03 0.31 -0.29 -0.51 4.44 3.98 1gv3A1 PRO 37 HB2 0.01 0.05 0.04 -0.04 2.28 2.33 1gv3A1 PRO 37 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 1gv3A1 PRO 37 HG2 0.01 0.08 -0.25 -0.04 2.03 1.83 1gv3A1 PRO 37 HG3 0.01 -0.01 -0.02 -0.04 2.03 1.96 1gv3A1 PRO 37 HD2 0.02 0.07 0.33 -0.04 3.68 4.05 1gv3A1 PRO 37 HD3 0.01 0.08 -0.03 -0.04 3.65 3.67 1gv3A1 ALA 38 H 0.02 0.11 -0.01 -0.55 8.40 7.98 1gv3A1 ALA 38 HA 0.09 0.33 0.56 -0.75 4.34 4.57 1gv3A1 ALA 38 HB3 -0.02 0.00 0.08 -0.04 1.41 1.44 1gv3A1 GLU 39 H 0.13 0.22 0.12 -0.55 8.60 8.52 1gv3A1 GLU 39 HA -0.02 0.15 0.90 -0.75 4.29 4.56 1gv3A1 GLU 39 HB2 0.09 -0.03 -0.04 -0.04 2.09 2.07 1gv3A1 GLU 39 HB3 0.04 0.06 -0.18 -0.04 1.99 1.88 1gv3A1 GLU 39 HG2 0.01 -0.00 -0.13 -0.04 2.34 2.18 1gv3A1 GLU 39 HG3 0.03 0.09 -0.54 -0.04 2.34 1.88 1gv3A1 LEU 40 H -0.06 0.12 0.05 -0.55 8.37 7.94 1gv3A1 LEU 40 HA -0.18 0.12 0.47 -0.75 4.35 3.99 1gv3A1 LEU 40 HB2 -0.21 -0.04 0.03 -0.04 1.64 1.38 1gv3A1 LEU 40 HB3 -0.09 -0.05 0.12 -0.04 1.64 1.57 1gv3A1 LEU 40 HG -0.17 0.16 -0.33 -0.04 1.64 1.26 1gv3A1 LEU 40 HD13 -0.72 -0.00 -0.12 -0.04 0.93 0.05 1gv3A1 LEU 40 HD23 -0.22 -0.04 -0.05 -0.04 0.89 0.54 1gv3A1 PRO 41 HA 0.16 0.06 0.42 -0.51 4.44 4.58 1gv3A1 PRO 41 HB2 0.38 0.03 -0.01 -0.04 2.28 2.65 1gv3A1 PRO 41 HB3 0.43 0.02 0.08 -0.04 2.02 2.51 1gv3A1 PRO 41 HG2 0.39 0.00 0.10 -0.04 2.03 2.48 1gv3A1 PRO 41 HG3 0.40 0.04 0.09 -0.04 2.03 2.53 1gv3A1 PRO 41 HD2 0.09 0.04 0.17 -0.04 3.68 3.94 1gv3A1 PRO 41 HD3 0.25 0.22 0.38 -0.04 3.65 4.46 1gv3A1 PRO 42 HA 0.01 0.02 0.52 -0.51 4.44 4.48 1gv3A1 PRO 42 HB2 -0.05 0.05 -0.07 -0.04 2.28 2.17 1gv3A1 PRO 42 HB3 -0.05 -0.02 0.07 -0.04 2.02 1.98 1gv3A1 PRO 42 HG2 -0.00 0.00 0.04 -0.04 2.03 2.03 1gv3A1 PRO 42 HG3 0.02 0.06 0.04 -0.04 2.03 2.10 1gv3A1 PRO 42 HD2 0.06 0.08 0.16 -0.04 3.68 3.94 1gv3A1 PRO 42 HD3 0.07 0.13 0.20 -0.04 3.65 4.01 1gv3A1 LEU 43 H -0.48 0.04 0.14 -0.55 8.37 7.52 1gv3A1 LEU 43 HA -0.56 0.15 0.47 -0.75 4.35 3.65 1gv3A1 LEU 43 HB2 -1.08 -0.06 0.16 -0.04 1.64 0.62 1gv3A1 LEU 43 HB3 -0.76 0.11 0.12 -0.04 1.64 1.07 1gv3A1 LEU 43 HG -0.96 -0.02 -0.02 -0.04 1.64 0.60 1gv3A1 LEU 43 HD13 -1.09 0.02 0.03 -0.04 0.93 -0.16 1gv3A1 LEU 43 HD23 -0.84 -0.02 -0.09 -0.04 0.89 -0.10 1gv3A1 PRO 44 HA -0.16 0.06 0.42 -0.51 4.44 4.25 1gv3A1 PRO 44 HB2 -0.16 0.03 0.01 -0.04 2.28 2.13 1gv3A1 PRO 44 HB3 -0.03 -0.02 0.15 -0.04 2.02 2.08 1gv3A1 PRO 44 HG2 -0.00 0.13 -0.06 -0.04 2.03 2.07 1gv3A1 PRO 44 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 1gv3A1 PRO 44 HD2 -1.03 0.09 0.15 -0.04 3.68 2.85 1gv3A1 PRO 44 HD3 -0.28 0.15 0.25 -0.04 3.65 3.73 1gv3A1 TYR 45 H -0.86 0.13 -0.50 -0.55 8.29 6.51 1gv3A1 TYR 45 HA -0.08 0.12 0.60 -0.75 4.56 4.44 1gv3A1 TYR 45 HB2 -0.08 -0.15 0.15 -0.04 3.06 2.94 1gv3A1 TYR 45 HB3 -0.05 0.09 0.03 -0.04 2.98 3.00 1gv3A1 TYR 45 HD2 -0.09 0.12 -0.22 -0.04 7.15 6.92 1gv3A1 TYR 45 HE2 -0.03 0.18 -0.00 -0.04 6.85 6.96 1gv3A1 GLY 46 H 0.09 0.10 0.14 -0.55 8.43 8.22 1gv3A1 GLY 46 HA2 -0.10 0.16 0.55 -0.51 4.01 4.11 1gv3A1 GLY 46 HA3 0.02 -0.00 0.35 -0.51 4.01 3.87 1gv3A1 TYR 47 H 0.08 0.18 0.18 -0.55 8.29 8.18 1gv3A1 TYR 47 HA 0.02 0.18 0.41 -0.75 4.56 4.41 1gv3A1 TYR 47 HB2 -0.01 -0.03 0.13 -0.04 3.06 3.11 1gv3A1 TYR 47 HB3 0.01 0.04 0.09 -0.04 2.98 3.07 1gv3A1 TYR 47 HD2 -0.05 -0.06 -0.07 -0.04 7.15 6.93 1gv3A1 TYR 47 HE2 -0.14 0.04 0.01 -0.04 6.85 6.72 1gv3A1 ASP 48 H 0.10 0.07 -0.23 -0.55 8.40 7.80 1gv3A1 ASP 48 HA 0.08 0.17 0.78 -0.75 4.63 4.92 1gv3A1 ASP 48 HB2 0.05 0.03 0.17 -0.04 2.71 2.92 1gv3A1 ASP 48 HB3 0.07 -0.03 0.04 -0.04 2.70 2.74 1gv3A1 ALA 49 H 0.04 0.41 -0.44 -0.55 8.40 7.87 1gv3A1 ALA 49 HA -0.02 0.10 0.44 -0.75 4.34 4.10 1gv3A1 ALA 49 HB3 -0.06 0.02 0.10 -0.04 1.41 1.42 1gv3A1 LEU 50 H -0.02 0.16 -0.31 -0.55 8.37 7.66 1gv3A1 LEU 50 HA -0.11 0.28 0.79 -0.75 4.35 4.56 1gv3A1 LEU 50 HB2 0.03 0.05 0.04 -0.04 1.64 1.72 1gv3A1 LEU 50 HB3 -0.05 0.00 0.13 -0.04 1.64 1.68 1gv3A1 LEU 50 HG -0.35 -0.07 -0.16 -0.04 1.64 1.02 1gv3A1 LEU 50 HD13 -0.02 0.03 -0.06 -0.04 0.93 0.83 1gv3A1 LEU 50 HD23 -0.53 0.05 -0.33 -0.04 0.89 0.04 1gv3A1 GLU 51 H 0.01 0.30 -0.44 -0.55 8.60 7.92 1gv3A1 GLU 51 HA 0.06 0.19 0.12 -0.75 4.29 3.90 1gv3A1 GLU 51 HB2 0.02 0.11 0.06 -0.04 2.09 2.24 1gv3A1 GLU 51 HB3 0.03 -0.01 -0.02 -0.04 1.99 1.94 1gv3A1 GLU 51 HG2 0.05 -0.04 0.10 -0.04 2.34 2.40 1gv3A1 GLU 51 HG3 0.03 0.02 0.11 -0.04 2.34 2.46 1gv3A1 LYS 52 H 0.01 0.16 -0.45 -0.55 8.42 7.59 1gv3A1 LYS 52 HA 0.04 0.08 0.51 -0.75 4.32 4.20 1gv3A1 LYS 52 HB2 0.03 0.00 0.14 -0.04 1.87 2.00 1gv3A1 LYS 52 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 1gv3A1 LYS 52 HG2 -0.02 -0.05 -0.06 -0.04 1.46 1.29 1gv3A1 LYS 52 HG3 -0.01 0.04 -0.21 -0.04 1.46 1.24 1gv3A1 LYS 52 HD2 0.00 -0.05 0.01 -0.04 1.69 1.62 1gv3A1 LYS 52 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.59 1gv3A1 LYS 52 HE2 -0.05 0.03 0.06 -0.04 2.99 2.99 1gv3A1 LYS 52 HE3 -0.05 0.22 -0.06 -0.04 2.99 3.06 1gv3A1 ALA 53 H 0.09 0.23 -0.46 -0.55 8.40 7.71 1gv3A1 ALA 53 HA 0.22 0.11 0.65 -0.75 4.34 4.56 1gv3A1 ALA 53 HB3 0.10 0.02 -0.17 -0.04 1.41 1.32 1gv3A1 ILE 54 H 0.15 0.61 0.10 -0.55 8.25 8.56 1gv3A1 ILE 54 HA 0.31 0.13 0.98 -0.75 4.18 4.84 1gv3A1 ILE 54 HB 0.23 -0.03 0.03 -0.04 1.89 2.08 1gv3A1 ILE 54 HG12 0.57 0.09 -0.09 -0.04 1.49 2.02 1gv3A1 ILE 54 HG13 0.39 -0.09 -0.39 -0.04 1.21 1.07 1gv3A1 ILE 54 HG23 0.31 0.04 -0.09 -0.04 0.93 1.15 1gv3A1 ILE 54 HD13 0.49 0.01 -0.04 -0.04 0.88 1.29 1gv3A1 ASP 55 H 0.14 0.12 0.10 -0.55 8.40 8.22 1gv3A1 ASP 55 HA 0.07 0.14 0.43 -0.75 4.63 4.53 1gv3A1 ASP 55 HB2 0.05 -0.10 0.09 -0.04 2.71 2.71 1gv3A1 ASP 55 HB3 0.03 0.17 0.09 -0.04 2.70 2.94 1gv3A1 ALA 56 H 0.07 0.18 0.19 -0.55 8.40 8.29 1gv3A1 ALA 56 HA 0.14 0.40 0.46 -0.75 4.34 4.59 1gv3A1 ALA 56 HB3 0.07 -0.00 0.02 -0.04 1.41 1.46 1gv3A1 GLU 57 H 0.06 0.11 -0.09 -0.55 8.60 8.13 1gv3A1 GLU 57 HA 0.02 0.10 0.42 -0.75 4.29 4.08 1gv3A1 GLU 57 HB2 0.04 -0.03 0.04 -0.04 2.09 2.10 1gv3A1 GLU 57 HB3 0.03 0.05 -0.01 -0.04 1.99 2.02 1gv3A1 GLU 57 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 1gv3A1 GLU 57 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 1gv3A1 THR 58 H 0.11 0.12 -0.35 -0.55 8.28 7.60 1gv3A1 THR 58 HA 0.14 0.04 0.48 -0.75 4.39 4.30 1gv3A1 THR 58 HB 0.17 0.13 0.05 -0.04 4.32 4.63 1gv3A1 THR 58 HG23 0.19 0.08 -0.10 -0.04 1.22 1.34 1gv3A1 MET 59 H 0.20 0.39 -0.15 -0.55 8.47 8.37 1gv3A1 MET 59 HA 0.35 0.05 0.38 -0.75 4.52 4.55 1gv3A1 MET 59 HB2 0.26 0.12 0.26 -0.04 2.15 2.75 1gv3A1 MET 59 HB3 0.22 -0.06 0.09 -0.04 2.03 2.24 1gv3A1 MET 59 HG2 0.22 0.13 -0.06 -0.04 2.63 2.88 1gv3A1 MET 59 HG3 0.18 0.03 0.03 -0.04 2.56 2.76 1gv3A1 MET 59 HE3 0.20 0.00 0.00 -0.04 2.10 2.26 1gv3A1 LYS 60 H 0.14 0.42 -0.26 -0.55 8.42 8.16 1gv3A1 LYS 60 HA -0.02 0.04 0.43 -0.75 4.32 4.01 1gv3A1 LYS 60 HB2 -0.05 0.10 0.17 -0.04 1.87 2.05 1gv3A1 LYS 60 HB3 -0.20 -0.02 0.01 -0.04 1.79 1.54 1gv3A1 LYS 60 HG2 -1.01 -0.04 0.05 -0.04 1.46 0.41 1gv3A1 LYS 60 HG3 -0.11 0.27 0.10 -0.04 1.46 1.68 1gv3A1 LYS 60 HD2 -0.11 -0.03 -0.02 -0.04 1.69 1.49 1gv3A1 LYS 60 HD3 -0.27 0.01 0.00 -0.04 1.68 1.38 1gv3A1 LYS 60 HE2 -0.29 -0.02 -0.00 -0.04 2.99 2.63 1gv3A1 LYS 60 HE3 -0.05 -0.04 -0.10 -0.04 2.99 2.75 1gv3A1 LEU 61 H 0.10 0.53 0.02 -0.55 8.37 8.47 1gv3A1 LEU 61 HA 0.04 0.02 0.44 -0.75 4.35 4.09 1gv3A1 LEU 61 HB2 0.15 0.06 0.20 -0.04 1.64 2.01 1gv3A1 LEU 61 HB3 0.13 -0.05 0.01 -0.04 1.64 1.69 1gv3A1 LEU 61 HG 0.04 0.10 0.11 -0.04 1.64 1.85 1gv3A1 LEU 61 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 1gv3A1 LEU 61 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.85 1gv3A1 HIS 62 H 0.35 0.77 -0.07 -0.55 8.41 8.91 1gv3A1 HIS 62 HA 0.25 -0.07 0.39 -0.75 4.63 4.45 1gv3A1 HIS 62 HB2 0.34 0.15 0.12 -0.04 3.26 3.83 1gv3A1 HIS 62 HB3 0.59 0.06 0.08 -0.04 3.20 3.89 1gv3A1 HIS 62 HD2 -0.03 -0.10 0.05 -0.04 6.97 6.84 1gv3A1 HIS 62 HE1 0.05 0.02 -0.02 -0.04 7.75 7.76 1gv3A1 HIS 63 H 0.32 0.52 -0.12 -0.55 8.41 8.59 1gv3A1 HIS 63 HA 0.34 0.07 0.60 -0.75 4.63 4.89 1gv3A1 HIS 63 HB2 -0.94 0.01 0.12 -0.04 3.26 2.41 1gv3A1 HIS 63 HB3 -0.07 0.08 0.23 -0.04 3.20 3.40 1gv3A1 HIS 63 HD2 -1.26 0.02 -0.04 -0.04 6.97 5.65 1gv3A1 HIS 63 HE1 -0.08 -0.03 -0.08 -0.04 7.75 7.52 1gv3A1 ASP 64 H 0.21 0.53 0.13 -0.55 8.40 8.73 1gv3A1 ASP 64 HA 0.01 0.07 0.44 -0.75 4.63 4.40 1gv3A1 ASP 64 HB2 0.01 0.15 0.11 -0.04 2.71 2.94 1gv3A1 ASP 64 HB3 -0.00 -0.06 0.05 -0.04 2.70 2.65 1gv3A1 LYS 65 H 0.02 0.41 -0.17 -0.55 8.42 8.13 1gv3A1 LYS 65 HA -0.12 0.18 0.98 -0.75 4.32 4.61 1gv3A1 LYS 65 HB2 -0.18 0.16 0.24 -0.04 1.87 2.05 1gv3A1 LYS 65 HB3 -0.26 -0.05 0.03 -0.04 1.79 1.47 1gv3A1 LYS 65 HG2 -0.05 -0.02 -0.08 -0.04 1.46 1.26 1gv3A1 LYS 65 HG3 -0.09 -0.05 0.01 -0.04 1.46 1.29 1gv3A1 LYS 65 HD2 -0.11 -0.02 -0.00 -0.04 1.69 1.52 1gv3A1 LYS 65 HD3 -0.08 0.13 -0.10 -0.04 1.68 1.59 1gv3A1 LYS 65 HE2 -0.06 -0.01 -0.09 -0.04 2.99 2.80 1gv3A1 LYS 65 HE3 -0.06 -0.03 -0.04 -0.04 2.99 2.82 1gv3A1 HIS 66 H -0.04 0.51 0.17 -0.55 8.41 8.51 1gv3A1 HIS 66 HA -0.35 0.00 0.42 -0.75 4.63 3.94 1gv3A1 HIS 66 HB2 -0.04 0.25 0.29 -0.04 3.26 3.73 1gv3A1 HIS 66 HB3 -0.37 -0.02 0.01 -0.04 3.20 2.77 1gv3A1 HIS 66 HD2 -0.12 0.02 -0.31 -0.04 6.97 6.51 1gv3A1 HIS 66 HE1 -0.06 -0.02 -0.02 -0.04 7.75 7.60 1gv3A1 HIS 67 H 0.14 0.61 0.11 -0.55 8.41 8.73 1gv3A1 HIS 67 HA 0.02 0.02 0.43 -0.75 4.63 4.34 1gv3A1 HIS 67 HB2 0.24 0.02 0.18 -0.04 3.26 3.66 1gv3A1 HIS 67 HB3 0.00 0.24 0.20 -0.04 3.20 3.60 1gv3A1 HIS 67 HD2 0.22 -0.15 0.05 -0.04 6.97 7.04 1gv3A1 HIS 67 HE1 0.45 0.03 -0.10 -0.04 7.75 8.09 1gv3A1 ALA 68 H -0.08 0.29 -0.41 -0.55 8.40 7.66 1gv3A1 ALA 68 HA -0.15 -0.01 0.30 -0.75 4.34 3.72 1gv3A1 ALA 68 HB3 -0.11 0.03 0.02 -0.04 1.41 1.31 1gv3A1 ALA 69 H -0.19 0.51 -0.34 -0.55 8.40 7.83 1gv3A1 ALA 69 HA -0.11 -0.03 0.41 -0.75 4.34 3.86 1gv3A1 ALA 69 HB3 -0.28 0.04 0.10 -0.04 1.41 1.24 1gv3A1 TYR 70 H -0.24 0.47 -0.16 -0.55 8.29 7.81 1gv3A1 TYR 70 HA 0.01 -0.04 0.45 -0.75 4.56 4.23 1gv3A1 TYR 70 HB2 0.11 0.17 0.06 -0.04 3.06 3.36 1gv3A1 TYR 70 HB3 0.07 0.10 0.10 -0.04 2.98 3.21 1gv3A1 TYR 70 HD2 -0.07 -0.01 -0.05 -0.04 7.15 6.98 1gv3A1 TYR 70 HE2 -0.20 -0.05 -0.08 -0.04 6.85 6.48 1gv3A1 VAL 71 H 0.03 0.47 -0.26 -0.55 8.24 7.94 1gv3A1 VAL 71 HA -0.15 0.02 0.38 -0.75 4.13 3.62 1gv3A1 VAL 71 HB -0.13 0.17 0.12 -0.04 2.12 2.24 1gv3A1 VAL 71 HG13 -0.15 -0.06 -0.32 -0.04 0.97 0.39 1gv3A1 VAL 71 HG23 -0.48 0.02 -0.15 -0.04 0.95 0.30 1gv3A1 ASN 72 H -0.05 0.64 -0.01 -0.55 8.53 8.57 1gv3A1 ASN 72 HA -0.03 0.02 0.38 -0.75 4.76 4.37 1gv3A1 ASN 72 HB2 -0.04 0.06 0.17 -0.04 2.88 3.03 1gv3A1 ASN 72 HB3 -0.03 -0.06 0.01 -0.04 2.79 2.67 1gv3A1 ASN 72 HD21 -0.06 -0.02 -0.05 -0.04 7.03 6.85 1gv3A1 ASN 72 HD22 -0.06 -0.04 -0.05 -0.04 7.74 7.54 1gv3A1 ASN 73 H 0.01 0.75 -0.04 -0.55 8.53 8.70 1gv3A1 ASN 73 HA 0.02 -0.01 0.40 -0.75 4.76 4.41 1gv3A1 ASN 73 HB2 0.09 0.09 0.12 -0.04 2.88 3.15 1gv3A1 ASN 73 HB3 0.07 -0.07 0.03 -0.04 2.79 2.77 1gv3A1 ASN 73 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.91 1gv3A1 ASN 73 HD22 0.09 -0.03 -0.05 -0.04 7.74 7.71 1gv3A1 LEU 74 H 0.04 0.50 -0.39 -0.55 8.37 7.98 1gv3A1 LEU 74 HA 0.05 -0.02 0.41 -0.75 4.35 4.03 1gv3A1 LEU 74 HB2 0.07 0.05 0.00 -0.04 1.64 1.72 1gv3A1 LEU 74 HB3 0.02 0.16 0.15 -0.04 1.64 1.93 1gv3A1 LEU 74 HG 0.05 -0.01 -0.22 -0.04 1.64 1.42 1gv3A1 LEU 74 HD13 0.05 -0.03 0.00 -0.04 0.93 0.91 1gv3A1 LEU 74 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.91 1gv3A1 ASN 75 H 0.01 0.61 -0.05 -0.55 8.53 8.55 1gv3A1 ASN 75 HA 0.02 0.00 0.41 -0.75 4.76 4.44 1gv3A1 ASN 75 HB2 -0.01 0.14 0.21 -0.04 2.88 3.18 1gv3A1 ASN 75 HB3 0.00 -0.05 0.03 -0.04 2.79 2.73 1gv3A1 ASN 75 HD21 -0.03 0.40 0.06 -0.04 7.03 7.42 1gv3A1 ASN 75 HD22 -0.03 -0.06 -0.04 -0.04 7.74 7.58 1gv3A1 ASN 76 H 0.01 0.53 -0.20 -0.55 8.53 8.33 1gv3A1 ASN 76 HA 0.01 0.01 0.36 -0.75 4.76 4.38 1gv3A1 ASN 76 HB2 0.02 0.13 0.14 -0.04 2.88 3.12 1gv3A1 ASN 76 HB3 0.01 -0.06 -0.01 -0.04 2.79 2.69 1gv3A1 ASN 76 HD21 -0.00 -0.05 -0.06 -0.04 7.03 6.87 1gv3A1 ASN 76 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.63 1gv3A1 ALA 77 H 0.03 0.46 -0.20 -0.55 8.40 8.15 1gv3A1 ALA 77 HA 0.05 0.02 0.49 -0.75 4.34 4.15 1gv3A1 ALA 77 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 1gv3A1 LEU 78 H 0.04 0.50 -0.19 -0.55 8.37 8.18 1gv3A1 LEU 78 HA 0.08 0.04 0.47 -0.75 4.35 4.19 1gv3A1 LEU 78 HB2 0.04 0.10 0.05 -0.04 1.64 1.79 1gv3A1 LEU 78 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.56 1gv3A1 LEU 78 HG 0.04 0.23 0.02 -0.04 1.64 1.88 1gv3A1 LEU 78 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 1gv3A1 LEU 78 HD23 0.04 -0.03 -0.11 -0.04 0.89 0.76 1gv3A1 LYS 79 H 0.03 0.41 -0.26 -0.55 8.42 8.04 1gv3A1 LYS 79 HA 0.01 0.04 0.41 -0.75 4.32 4.02 1gv3A1 LYS 79 HB2 0.00 0.16 0.10 -0.04 1.87 2.10 1gv3A1 LYS 79 HB3 -0.00 -0.07 0.02 -0.04 1.79 1.70 1gv3A1 LYS 79 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 1gv3A1 LYS 79 HG3 0.01 0.32 0.07 -0.04 1.46 1.82 1gv3A1 LYS 79 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1gv3A1 LYS 79 HD3 -0.00 -0.05 -0.00 -0.04 1.68 1.58 1gv3A1 LYS 79 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 1gv3A1 LYS 79 HE3 0.00 0.01 -0.12 -0.04 2.99 2.84 1gv3A1 LYS 80 H 0.02 0.27 -0.48 -0.55 8.42 7.67 1gv3A1 LYS 80 HA -0.10 0.04 0.44 -0.75 4.32 3.94 1gv3A1 LYS 80 HB2 0.05 0.21 0.06 -0.04 1.87 2.14 1gv3A1 LYS 80 HB3 -0.16 -0.09 0.07 -0.04 1.79 1.57 1gv3A1 LYS 80 HG2 -0.03 -0.06 0.02 -0.04 1.46 1.35 1gv3A1 LYS 80 HG3 0.00 0.14 0.06 -0.04 1.46 1.62 1gv3A1 LYS 80 HD2 0.05 0.04 0.06 -0.04 1.69 1.79 1gv3A1 LYS 80 HD3 0.02 -0.07 0.01 -0.04 1.68 1.60 1gv3A1 LYS 80 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 1gv3A1 LYS 80 HE3 0.02 0.12 -0.04 -0.04 2.99 3.05 1gv3A1 HIS 81 H 0.07 0.34 -0.61 -0.55 8.41 7.66 1gv3A1 HIS 81 HA 0.01 0.12 0.73 -0.75 4.63 4.73 1gv3A1 HIS 81 HB2 0.01 0.04 0.16 -0.04 3.26 3.43 1gv3A1 HIS 81 HB3 0.01 -0.11 0.17 -0.04 3.20 3.22 1gv3A1 HIS 81 HD2 0.01 0.09 -0.15 -0.04 6.97 6.87 1gv3A1 HIS 81 HE1 0.01 -0.05 0.02 -0.04 7.75 7.69 1gv3A1 PRO 82 HA 0.03 0.13 0.37 -0.51 4.44 4.46 1gv3A1 PRO 82 HB2 0.02 -0.03 -0.00 -0.04 2.28 2.23 1gv3A1 PRO 82 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1gv3A1 PRO 82 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.03 1gv3A1 PRO 82 HG3 -0.00 0.16 0.09 -0.04 2.03 2.24 1gv3A1 PRO 82 HD2 -0.00 0.03 0.07 -0.04 3.68 3.74 1gv3A1 PRO 82 HD3 -0.04 0.26 -0.41 -0.04 3.65 3.42 1gv3A1 GLU 83 H 0.06 0.08 -0.47 -0.55 8.60 7.73 1gv3A1 GLU 83 HA 0.03 0.07 0.39 -0.75 4.29 4.02 1gv3A1 GLU 83 HB2 0.05 0.04 0.02 -0.04 2.09 2.15 1gv3A1 GLU 83 HB3 0.03 0.01 0.04 -0.04 1.99 2.03 1gv3A1 GLU 83 HG2 0.04 0.02 0.02 -0.04 2.34 2.38 1gv3A1 GLU 83 HG3 0.04 -0.01 0.02 -0.04 2.34 2.34 1gv3A1 LEU 84 H 0.06 0.43 -0.03 -0.55 8.37 8.28 1gv3A1 LEU 84 HA 0.02 0.02 0.37 -0.75 4.35 4.01 1gv3A1 LEU 84 HB2 0.05 0.16 0.08 -0.04 1.64 1.88 1gv3A1 LEU 84 HB3 0.02 -0.04 0.07 -0.04 1.64 1.65 1gv3A1 LEU 84 HG 0.03 -0.03 0.11 -0.04 1.64 1.71 1gv3A1 LEU 84 HD13 -0.03 -0.00 0.04 -0.04 0.93 0.90 1gv3A1 LEU 84 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1gv3A1 GLN 85 H 0.03 0.35 -0.59 -0.55 8.47 7.71 1gv3A1 GLN 85 HA 0.03 0.10 0.36 -0.75 4.36 4.09 1gv3A1 GLN 85 HB2 0.02 0.18 0.06 -0.04 2.15 2.38 1gv3A1 GLN 85 HB3 0.02 -0.07 0.06 -0.04 2.02 1.99 1gv3A1 GLN 85 HG2 0.03 0.08 0.00 -0.04 2.40 2.47 1gv3A1 GLN 85 HG3 0.04 0.00 -0.05 -0.04 2.39 2.34 1gv3A1 GLN 85 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.86 1gv3A1 GLN 85 HE22 0.03 0.13 -0.37 -0.04 7.69 7.44 1gv3A1 ASN 86 H 0.02 0.36 -0.42 -0.55 8.53 7.94 1gv3A1 ASN 86 HA 0.02 0.09 0.64 -0.75 4.76 4.75 1gv3A1 ASN 86 HB2 0.02 -0.01 0.08 -0.04 2.88 2.93 1gv3A1 ASN 86 HB3 0.02 0.06 0.05 -0.04 2.79 2.87 1gv3A1 ASN 86 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 1gv3A1 ASN 86 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1gv3A1 SER 87 H 0.02 0.35 -0.26 -0.55 8.46 8.02 1gv3A1 SER 87 HA 0.02 0.15 0.81 -0.75 4.49 4.71 1gv3A1 SER 87 HB2 0.01 -0.15 0.11 -0.04 3.95 3.87 1gv3A1 SER 87 HB3 0.01 -0.01 -0.03 -0.04 3.93 3.86 1gv3A1 SER 88 H 0.01 0.04 0.12 -0.55 8.46 8.08 1gv3A1 SER 88 HA 0.03 0.30 0.85 -0.75 4.49 4.92 1gv3A1 SER 88 HB2 0.03 0.01 0.11 -0.04 3.95 4.05 1gv3A1 SER 88 HB3 0.03 0.09 -0.08 -0.04 3.93 3.92 1gv3A1 VAL 89 H 0.03 0.68 0.25 -0.55 8.24 8.64 1gv3A1 VAL 89 HA 0.02 0.11 0.41 -0.75 4.13 3.91 1gv3A1 VAL 89 HB -0.03 -0.10 0.18 -0.04 2.12 2.13 1gv3A1 VAL 89 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.86 1gv3A1 VAL 89 HG23 0.12 0.06 -0.02 -0.04 0.95 1.08 1gv3A1 GLU 90 H -0.03 0.04 -0.03 -0.55 8.60 8.04 1gv3A1 GLU 90 HA -0.08 0.10 0.33 -0.75 4.29 3.89 1gv3A1 GLU 90 HB2 -0.03 -0.06 0.10 -0.04 2.09 2.07 1gv3A1 GLU 90 HB3 -0.05 0.17 -0.04 -0.04 1.99 2.03 1gv3A1 GLU 90 HG2 -0.08 0.16 0.07 -0.04 2.34 2.44 1gv3A1 GLU 90 HG3 -0.12 0.06 0.07 -0.04 2.34 2.31 1gv3A1 ALA 91 H -0.01 -0.00 -0.29 -0.55 8.40 7.55 1gv3A1 ALA 91 HA -0.02 0.10 0.30 -0.75 4.34 3.97 1gv3A1 ALA 91 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 1gv3A1 LEU 92 H -0.01 0.37 -0.34 -0.55 8.37 7.84 1gv3A1 LEU 92 HA -0.01 0.08 0.38 -0.75 4.35 4.04 1gv3A1 LEU 92 HB2 -0.01 0.09 0.09 -0.04 1.64 1.77 1gv3A1 LEU 92 HB3 -0.01 -0.06 -0.06 -0.04 1.64 1.47 1gv3A1 LEU 92 HG 0.01 0.23 -0.04 -0.04 1.64 1.79 1gv3A1 LEU 92 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.77 1gv3A1 LEU 92 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 1gv3A1 LEU 93 H -0.04 0.51 -0.10 -0.55 8.37 8.20 1gv3A1 LEU 93 HA -0.04 0.02 0.39 -0.75 4.35 3.96 1gv3A1 LEU 93 HB2 -0.08 0.07 0.01 -0.04 1.64 1.59 1gv3A1 LEU 93 HB3 -0.08 -0.08 0.00 -0.04 1.64 1.44 1gv3A1 LEU 93 HG -0.05 0.17 0.00 -0.04 1.64 1.72 1gv3A1 LEU 93 HD13 -0.11 -0.03 -0.21 -0.04 0.93 0.54 1gv3A1 LEU 93 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.74 1gv3A1 ARG 94 H -0.04 0.38 -0.38 -0.55 8.46 7.86 1gv3A1 ARG 94 HA -0.05 0.13 0.44 -0.75 4.34 4.11 1gv3A1 ARG 94 HB2 -0.03 0.05 0.04 -0.04 1.90 1.92 1gv3A1 ARG 94 HB3 -0.03 -0.04 0.02 -0.04 1.80 1.71 1gv3A1 ARG 94 HG2 -0.05 0.08 -0.02 -0.04 1.67 1.63 1gv3A1 ARG 94 HG3 -0.06 0.14 -0.03 -0.04 1.67 1.68 1gv3A1 ARG 94 HD2 -0.02 -0.09 -0.19 -0.04 3.22 2.88 1gv3A1 ARG 94 HD3 -0.02 -0.00 -0.06 -0.04 3.22 3.10 1gv3A1 ASP 95 H -0.03 0.32 -0.54 -0.55 8.40 7.61 1gv3A1 ASP 95 HA -0.02 0.10 0.75 -0.75 4.63 4.71 1gv3A1 ASP 95 HB2 -0.02 0.08 -0.16 -0.04 2.71 2.57 1gv3A1 ASP 95 HB3 -0.02 0.08 0.14 -0.04 2.70 2.87 1gv3A1 LEU 96 H -0.02 0.26 -0.03 -0.55 8.37 8.03 1gv3A1 LEU 96 HA -0.02 0.18 0.49 -0.75 4.35 4.24 1gv3A1 LEU 96 HB2 -0.02 -0.00 0.08 -0.04 1.64 1.66 1gv3A1 LEU 96 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.58 1gv3A1 LEU 96 HG -0.03 0.17 0.06 -0.04 1.64 1.80 1gv3A1 LEU 96 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 1gv3A1 LEU 96 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.80 1gv3A1 ASN 97 H -0.02 0.09 -0.23 -0.55 8.53 7.83 1gv3A1 ASN 97 HA -0.01 0.07 0.42 -0.75 4.76 4.48 1gv3A1 ASN 97 HB2 -0.01 -0.00 0.04 -0.04 2.88 2.87 1gv3A1 ASN 97 HB3 -0.01 0.02 -0.04 -0.04 2.79 2.72 1gv3A1 ASN 97 HD21 -0.01 0.00 0.01 -0.04 7.03 7.00 1gv3A1 ASN 97 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 1gv3A1 SER 98 H -0.02 0.24 -0.34 -0.55 8.46 7.80 1gv3A1 SER 98 HA -0.02 0.06 0.47 -0.75 4.49 4.25 1gv3A1 SER 98 HB2 -0.02 -0.05 0.09 -0.04 3.95 3.93 1gv3A1 SER 98 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.85 1gv3A1 VAL 99 H -0.03 0.30 -0.55 -0.55 8.24 7.42 1gv3A1 VAL 99 HA -0.07 0.10 0.66 -0.75 4.13 4.07 1gv3A1 VAL 99 HB -0.03 0.12 0.14 -0.04 2.12 2.31 1gv3A1 VAL 99 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.69 1gv3A1 VAL 99 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.89 1gv3A1 PRO 100 HA -0.09 0.02 0.43 -0.51 4.44 4.29 1gv3A1 PRO 100 HB2 -0.30 -0.10 0.03 -0.04 2.28 1.87 1gv3A1 PRO 100 HB3 -0.25 0.07 0.13 -0.04 2.02 1.93 1gv3A1 PRO 100 HG2 -0.51 -0.03 0.06 -0.04 2.03 1.51 1gv3A1 PRO 100 HG3 -1.02 0.07 0.09 -0.04 2.03 1.13 1gv3A1 PRO 100 HD2 -0.17 0.09 0.25 -0.04 3.68 3.81 1gv3A1 PRO 100 HD3 -0.17 0.22 0.20 -0.04 3.65 3.86 1gv3A1 GLU 101 H -0.03 0.18 0.21 -0.55 8.60 8.41 1gv3A1 GLU 101 HA -0.01 0.10 0.46 -0.75 4.29 4.08 1gv3A1 GLU 101 HB2 -0.01 0.09 0.19 -0.04 2.09 2.32 1gv3A1 GLU 101 HB3 0.00 -0.03 0.13 -0.04 1.99 2.05 1gv3A1 GLU 101 HG2 0.01 -0.01 -0.12 -0.04 2.34 2.18 1gv3A1 GLU 101 HG3 0.00 -0.00 0.10 -0.04 2.34 2.40 1gv3A1 ASP 102 H 0.01 0.09 -0.28 -0.55 8.40 7.68 1gv3A1 ASP 102 HA 0.03 0.08 0.43 -0.75 4.63 4.42 1gv3A1 ASP 102 HB2 0.07 0.03 0.10 -0.04 2.71 2.86 1gv3A1 ASP 102 HB3 0.06 -0.02 0.08 -0.04 2.70 2.78 1gv3A1 ILE 103 H -0.00 0.51 -0.28 -0.55 8.25 7.93 1gv3A1 ILE 103 HA 0.04 0.15 0.88 -0.75 4.18 4.50 1gv3A1 ILE 103 HB 0.05 -0.08 0.14 -0.04 1.89 1.95 1gv3A1 ILE 103 HG12 -0.05 -0.05 -0.06 -0.04 1.49 1.29 1gv3A1 ILE 103 HG13 -0.03 0.07 -0.28 -0.04 1.21 0.93 1gv3A1 ILE 103 HG23 0.12 0.03 -0.14 -0.04 0.93 0.89 1gv3A1 ILE 103 HD13 0.07 0.03 -0.08 -0.04 0.88 0.86 1gv3A1 ARG 104 H -0.00 0.30 -0.09 -0.55 8.46 8.11 1gv3A1 ARG 104 HA -0.01 0.10 0.32 -0.75 4.34 4.00 1gv3A1 ARG 104 HB2 -0.02 0.18 -0.04 -0.04 1.90 1.98 1gv3A1 ARG 104 HB3 -0.00 -0.06 0.13 -0.04 1.80 1.83 1gv3A1 ARG 104 HG2 -0.00 -0.10 -0.21 -0.04 1.67 1.31 1gv3A1 ARG 104 HG3 -0.01 0.07 0.04 -0.04 1.67 1.73 1gv3A1 ARG 104 HD2 -0.00 -0.08 -0.02 -0.04 3.22 3.07 1gv3A1 ARG 104 HD3 -0.01 -0.08 -0.12 -0.04 3.22 2.98 1gv3A1 THR 105 H 0.02 0.20 -0.08 -0.55 8.28 7.87 1gv3A1 THR 105 HA 0.02 0.09 0.41 -0.75 4.39 4.15 1gv3A1 THR 105 HB 0.03 0.02 0.04 -0.04 4.32 4.37 1gv3A1 THR 105 HG23 0.04 0.00 -0.06 -0.04 1.22 1.16 1gv3A1 THR 106 H 0.03 0.13 -0.35 -0.55 8.28 7.54 1gv3A1 THR 106 HA 0.06 0.01 0.34 -0.75 4.39 4.04 1gv3A1 THR 106 HB 0.04 0.17 0.09 -0.04 4.32 4.57 1gv3A1 THR 106 HG23 0.05 -0.00 -0.04 -0.04 1.22 1.19 1gv3A1 VAL 107 H 0.02 0.55 -0.19 -0.55 8.24 8.08 1gv3A1 VAL 107 HA 0.03 0.01 0.45 -0.75 4.13 3.87 1gv3A1 VAL 107 HB 0.01 0.15 0.11 -0.04 2.12 2.34 1gv3A1 VAL 107 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1gv3A1 VAL 107 HG23 0.02 0.04 -0.02 -0.04 0.95 0.95 1gv3A1 ARG 108 H 0.01 0.50 -0.13 -0.55 8.46 8.29 1gv3A1 ARG 108 HA -0.01 0.05 0.40 -0.75 4.34 4.02 1gv3A1 ARG 108 HB2 0.00 0.08 0.12 -0.04 1.90 2.06 1gv3A1 ARG 108 HB3 0.02 0.07 0.21 -0.04 1.80 2.06 1gv3A1 ARG 108 HG2 0.01 -0.03 -0.25 -0.04 1.67 1.35 1gv3A1 ARG 108 HG3 -0.01 0.01 0.03 -0.04 1.67 1.66 1gv3A1 ARG 108 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 1gv3A1 ARG 108 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 1gv3A1 ASN 109 H 0.03 0.64 -0.06 -0.55 8.53 8.59 1gv3A1 ASN 109 HA 0.03 0.01 0.38 -0.75 4.76 4.43 1gv3A1 ASN 109 HB2 0.08 0.08 0.12 -0.04 2.88 3.12 1gv3A1 ASN 109 HB3 0.11 -0.05 -0.04 -0.04 2.79 2.77 1gv3A1 ASN 109 HD21 0.08 -0.03 -0.03 -0.04 7.03 7.00 1gv3A1 ASN 109 HD22 0.10 -0.01 -0.06 -0.04 7.74 7.73 1gv3A1 ASN 110 H 0.05 0.63 -0.01 -0.55 8.53 8.66 1gv3A1 ASN 110 HA 0.01 0.03 0.70 -0.75 4.76 4.75 1gv3A1 ASN 110 HB2 0.08 0.16 0.10 -0.04 2.88 3.18 1gv3A1 ASN 110 HB3 0.14 0.20 0.12 -0.04 2.79 3.21 1gv3A1 ASN 110 HD21 0.12 -0.08 -0.00 -0.04 7.03 7.03 1gv3A1 ASN 110 HD22 0.08 0.36 0.14 -0.04 7.74 8.28 1gv3A1 GLY 111 H 0.02 0.53 -0.04 -0.55 8.43 8.39 1gv3A1 GLY 111 HA2 0.09 -0.00 0.47 -0.51 4.01 4.06 1gv3A1 GLY 111 HA3 0.02 0.16 0.36 -0.51 4.01 4.04 1gv3A1 GLY 112 H -0.05 0.44 -0.30 -0.55 8.43 7.97 1gv3A1 GLY 112 HA2 -0.14 -0.09 0.39 -0.51 4.01 3.67 1gv3A1 GLY 112 HA3 -0.10 0.37 0.37 -0.51 4.01 4.13 1gv3A1 GLY 113 H -0.23 0.42 -0.26 -0.55 8.43 7.82 1gv3A1 GLY 113 HA2 -0.32 -0.02 0.36 -0.51 4.01 3.52 1gv3A1 GLY 113 HA3 -1.03 0.03 0.33 -0.51 4.01 2.83 1gv3A1 HIS 114 H 0.07 0.55 -0.32 -0.55 8.41 8.17 1gv3A1 HIS 114 HA 0.19 0.01 0.40 -0.75 4.63 4.48 1gv3A1 HIS 114 HB2 0.15 0.04 -0.01 -0.04 3.26 3.41 1gv3A1 HIS 114 HB3 0.05 0.08 0.17 -0.04 3.20 3.45 1gv3A1 HIS 114 HD2 0.07 -0.01 -0.02 -0.04 6.97 6.97 1gv3A1 HIS 114 HE1 0.15 0.13 0.07 -0.04 7.75 8.06 1gv3A1 LEU 115 H -0.09 0.67 -0.02 -0.55 8.37 8.39 1gv3A1 LEU 115 HA -0.31 -0.04 0.40 -0.75 4.35 3.64 1gv3A1 LEU 115 HB2 -0.18 -0.05 0.10 -0.04 1.64 1.46 1gv3A1 LEU 115 HB3 -0.22 0.12 0.16 -0.04 1.64 1.66 1gv3A1 LEU 115 HG -0.30 0.07 -0.25 -0.04 1.64 1.12 1gv3A1 LEU 115 HD13 -0.24 -0.03 0.01 -0.04 0.93 0.63 1gv3A1 LEU 115 HD23 -0.25 -0.01 -0.07 -0.04 0.89 0.52 1gv3A1 ASN 116 H -0.30 0.80 -0.06 -0.55 8.53 8.42 1gv3A1 ASN 116 HA -0.41 0.01 0.28 -0.75 4.76 3.89 1gv3A1 ASN 116 HB2 -0.60 0.03 0.06 -0.04 2.88 2.33 1gv3A1 ASN 116 HB3 -2.10 -0.08 -0.09 -0.04 2.79 0.48 1gv3A1 ASN 116 HD21 -0.24 0.16 -0.53 -0.04 7.03 6.37 1gv3A1 ASN 116 HD22 -0.46 -0.13 -0.17 -0.04 7.74 6.94 1gv3A1 HIS 117 H -0.22 0.55 -0.14 -0.55 8.41 8.05 1gv3A1 HIS 117 HA -0.36 -0.02 0.47 -0.75 4.63 3.96 1gv3A1 HIS 117 HB2 -0.97 0.18 0.16 -0.04 3.26 2.58 1gv3A1 HIS 117 HB3 -0.58 -0.06 0.04 -0.04 3.20 2.55 1gv3A1 HIS 117 HD2 -0.58 -0.03 -0.02 -0.04 6.97 6.29 1gv3A1 HIS 117 HE1 0.02 -0.05 -0.03 -0.04 7.75 7.64 1gv3A1 THR 118 H -0.16 0.52 -0.20 -0.55 8.28 7.89 1gv3A1 THR 118 HA 0.32 -0.01 0.43 -0.75 4.39 4.37 1gv3A1 THR 118 HB -0.25 0.13 0.24 -0.04 4.32 4.40 1gv3A1 THR 118 HG23 -0.50 -0.01 -0.09 -0.04 1.22 0.58 1gv3A1 ILE 119 H -0.19 0.48 -0.10 -0.55 8.25 7.89 1gv3A1 ILE 119 HA -0.07 0.13 0.43 -0.75 4.18 3.91 1gv3A1 ILE 119 HB -0.04 0.08 0.12 -0.04 1.89 2.02 1gv3A1 ILE 119 HG12 -0.16 0.18 0.05 -0.04 1.49 1.52 1gv3A1 ILE 119 HG13 -0.21 0.11 0.09 -0.04 1.21 1.15 1gv3A1 ILE 119 HG23 0.12 -0.02 -0.15 -0.04 0.93 0.85 1gv3A1 ILE 119 HD13 -0.23 -0.04 -0.13 -0.04 0.88 0.45 1gv3A1 PHE 120 H -0.06 0.46 -0.13 -0.55 8.34 8.06 1gv3A1 PHE 120 HA 0.05 0.00 0.34 -0.75 4.62 4.26 1gv3A1 PHE 120 HB2 -0.09 0.10 0.11 -0.04 3.15 3.23 1gv3A1 PHE 120 HB3 -0.83 0.09 0.17 -0.04 3.06 2.45 1gv3A1 PHE 120 HD2 -0.49 0.08 0.04 -0.04 7.28 6.87 1gv3A1 PHE 120 HE2 0.09 -0.02 0.05 -0.04 7.38 7.46 1gv3A1 PHE 120 HZ 0.16 0.00 0.03 -0.04 7.32 7.47 1gv3A1 TRP 121 H -0.31 0.53 -0.10 -0.55 7.97 7.55 1gv3A1 TRP 121 HA 0.03 -0.05 0.41 -0.75 4.62 4.26 1gv3A1 TRP 121 HB2 0.11 0.13 0.10 -0.04 3.23 3.52 1gv3A1 TRP 121 HB3 -0.02 -0.10 0.09 -0.04 3.23 3.16 1gv3A1 TRP 121 HD1 0.33 0.02 -0.03 -0.04 7.22 7.50 1gv3A1 TRP 121 HE1 0.91 -0.07 -0.08 -0.04 10.20 10.93 1gv3A1 TRP 121 HE3 0.07 0.02 -0.03 -0.04 7.59 7.61 1gv3A1 TRP 121 HZ2 0.14 0.01 -0.16 -0.04 7.44 7.39 1gv3A1 TRP 121 HZ3 0.28 -0.04 -0.04 -0.04 7.13 7.28 1gv3A1 TRP 121 HH2 -0.16 -0.11 -0.13 -0.04 7.19 6.75 1gv3A1 GLN 122 H 0.20 0.39 -0.18 -0.55 8.47 8.33 1gv3A1 GLN 122 HA 0.19 0.02 0.55 -0.75 4.36 4.37 1gv3A1 GLN 122 HB2 0.11 0.21 0.17 -0.04 2.15 2.60 1gv3A1 GLN 122 HB3 0.14 -0.13 0.12 -0.04 2.02 2.10 1gv3A1 GLN 122 HG2 0.22 -0.10 0.08 -0.04 2.40 2.56 1gv3A1 GLN 122 HG3 0.18 0.20 0.16 -0.04 2.39 2.88 1gv3A1 GLN 122 HE21 -0.34 0.31 0.07 -0.04 6.97 6.98 1gv3A1 GLN 122 HE22 -0.16 0.22 -0.12 -0.04 7.69 7.59 1gv3A1 ILE 123 H 0.11 0.43 -0.12 -0.55 8.25 8.12 1gv3A1 ILE 123 HA 0.02 0.07 0.83 -0.75 4.18 4.36 1gv3A1 ILE 123 HB 0.02 -0.16 0.23 -0.04 1.89 1.94 1gv3A1 ILE 123 HG12 0.21 0.17 0.07 -0.04 1.49 1.90 1gv3A1 ILE 123 HG13 0.15 0.08 -0.09 -0.04 1.21 1.31 1gv3A1 ILE 123 HG23 0.13 0.04 0.03 -0.04 0.93 1.09 1gv3A1 ILE 123 HD13 0.43 0.01 0.10 -0.04 0.88 1.39 1gv3A1 MET 124 H 0.07 0.39 -0.43 -0.55 8.47 7.96 1gv3A1 MET 124 HA -0.29 0.20 0.98 -0.75 4.52 4.65 1gv3A1 MET 124 HB2 0.04 0.08 0.06 -0.04 2.15 2.29 1gv3A1 MET 124 HB3 -0.21 -0.07 0.05 -0.04 2.03 1.76 1gv3A1 MET 124 HG2 -0.33 0.01 -0.10 -0.04 2.63 2.17 1gv3A1 MET 124 HG3 -0.17 0.16 -0.16 -0.04 2.56 2.35 1gv3A1 MET 124 HE3 -0.40 0.00 -0.09 -0.04 2.10 1.58 1gv3A1 SER 125 H -0.26 0.72 0.26 -0.55 8.46 8.64 1gv3A1 SER 125 HA -0.23 0.16 0.61 -0.75 4.49 4.28 1gv3A1 SER 125 HB2 -0.02 0.17 -0.16 -0.04 3.95 3.90 1gv3A1 SER 125 HB3 -0.10 -0.04 -0.18 -0.04 3.93 3.57 1gv3A1 PRO 126 HA -0.16 0.20 0.50 -0.51 4.44 4.48 1gv3A1 PRO 126 HB2 -0.05 0.01 0.05 -0.04 2.28 2.25 1gv3A1 PRO 126 HB3 -0.08 0.06 0.17 -0.04 2.02 2.13 1gv3A1 PRO 126 HG2 -0.03 0.01 0.12 -0.04 2.03 2.09 1gv3A1 PRO 126 HG3 -0.25 -0.02 0.05 -0.04 2.03 1.77 1gv3A1 PRO 126 HD2 -0.05 0.09 0.21 -0.04 3.68 3.89 1gv3A1 PRO 126 HD3 -0.27 0.21 0.18 -0.04 3.65 3.73 1gv3A1 ASP 127 H -0.07 0.05 -0.24 -0.55 8.40 7.60 1gv3A1 ASP 127 HA -0.03 0.19 0.70 -0.75 4.63 4.73 1gv3A1 ASP 127 HB2 -0.01 -0.03 0.02 -0.04 2.71 2.64 1gv3A1 ASP 127 HB3 -0.01 0.01 0.17 -0.04 2.70 2.83 1gv3A1 GLY 128 H -0.11 0.36 -0.61 -0.55 8.43 7.52 1gv3A1 GLY 128 HA2 -0.07 -0.04 0.43 -0.51 4.01 3.82 1gv3A1 GLY 128 HA3 -0.17 0.02 -0.04 -0.51 4.01 3.31 1gv3A1 GLY 129 H -0.19 0.40 0.08 -0.55 8.43 8.18 1gv3A1 GLY 129 HA2 0.03 0.24 0.44 -0.51 4.01 4.21 1gv3A1 GLY 129 HA3 0.02 0.15 0.67 -0.51 4.01 4.34 1gv3A1 GLY 130 H 0.12 0.04 0.14 -0.55 8.43 8.18 1gv3A1 GLY 130 HA2 0.06 -0.06 0.35 -0.51 4.01 3.85 1gv3A1 GLY 130 HA3 0.08 0.15 0.60 -0.51 4.01 4.32 1gv3A1 GLN 131 H -0.10 0.05 0.13 -0.55 8.47 8.00 1gv3A1 GLN 131 HA -0.73 0.12 0.60 -0.75 4.36 3.60 1gv3A1 GLN 131 HB2 -0.24 0.00 0.09 -0.04 2.15 1.97 1gv3A1 GLN 131 HB3 -0.45 0.01 0.12 -0.04 2.02 1.65 1gv3A1 GLN 131 HG2 -0.04 0.02 -0.02 -0.04 2.40 2.32 1gv3A1 GLN 131 HG3 -0.05 -0.05 0.03 -0.04 2.39 2.28 1gv3A1 GLN 131 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 1gv3A1 GLN 131 HE22 0.07 0.02 -0.00 -0.04 7.69 7.73 1gv3A1 PRO 132 HA -2.38 0.06 0.39 -0.51 4.44 2.00 1gv3A1 PRO 132 HB2 -0.73 -0.06 -0.07 -0.04 2.28 1.38 1gv3A1 PRO 132 HB3 -1.35 0.03 -0.03 -0.04 2.02 0.63 1gv3A1 PRO 132 HG2 -0.73 -0.01 0.03 -0.04 2.03 1.27 1gv3A1 PRO 132 HG3 -1.89 0.11 0.03 -0.04 2.03 0.25 1gv3A1 PRO 132 HD2 -0.94 0.02 0.17 -0.04 3.68 2.89 1gv3A1 PRO 132 HD3 -2.43 0.13 0.21 -0.04 3.65 1.52 1gv3A1 THR 133 H -0.47 0.17 0.18 -0.55 8.28 7.61 1gv3A1 THR 133 HA -0.22 0.21 0.91 -0.75 4.39 4.54 1gv3A1 THR 133 HB -0.08 -0.04 0.07 -0.04 4.32 4.23 1gv3A1 THR 133 HG23 -0.13 0.07 -0.12 -0.04 1.22 0.99 1gv3A1 GLY 134 H -0.09 0.17 0.12 -0.55 8.43 8.08 1gv3A1 GLY 134 HA2 -0.05 0.10 0.32 -0.51 4.01 3.87 1gv3A1 GLY 134 HA3 -0.04 0.06 0.38 -0.51 4.01 3.91 1gv3A1 ASP 135 H -0.02 0.20 0.18 -0.55 8.40 8.21 1gv3A1 ASP 135 HA -0.03 0.06 0.40 -0.75 4.63 4.32 1gv3A1 ASP 135 HB2 0.01 0.01 0.17 -0.04 2.71 2.85 1gv3A1 ASP 135 HB3 -0.00 0.11 -0.02 -0.04 2.70 2.75 1gv3A1 ILE 136 H -0.01 0.17 -0.05 -0.55 8.25 7.82 1gv3A1 ILE 136 HA 0.00 0.12 0.35 -0.75 4.18 3.90 1gv3A1 ILE 136 HB 0.09 0.08 0.02 -0.04 1.89 2.03 1gv3A1 ILE 136 HG12 0.25 0.04 -0.10 -0.04 1.49 1.65 1gv3A1 ILE 136 HG13 -0.03 -0.07 -0.19 -0.04 1.21 0.88 1gv3A1 ILE 136 HG23 -0.02 0.03 -0.04 -0.04 0.93 0.86 1gv3A1 ILE 136 HD13 0.09 0.01 -0.02 -0.04 0.88 0.92 1gv3A1 ALA 137 H -0.16 0.25 -0.59 -0.55 8.40 7.35 1gv3A1 ALA 137 HA -0.28 -0.01 0.18 -0.75 4.34 3.48 1gv3A1 ALA 137 HB3 -0.25 0.02 -0.40 -0.04 1.41 0.74 1gv3A1 GLN 138 H -0.08 0.45 -0.26 -0.55 8.47 8.04 1gv3A1 GLN 138 HA -0.05 0.00 0.38 -0.75 4.36 3.94 1gv3A1 GLN 138 HB2 -0.03 0.16 0.13 -0.04 2.15 2.36 1gv3A1 GLN 138 HB3 -0.03 -0.02 0.00 -0.04 2.02 1.93 1gv3A1 GLN 138 HG2 -0.06 0.17 -0.01 -0.04 2.40 2.46 1gv3A1 GLN 138 HG3 -0.03 -0.03 -0.04 -0.04 2.39 2.24 1gv3A1 GLN 138 HE21 -0.05 -0.01 -0.04 -0.04 6.97 6.84 1gv3A1 GLN 138 HE22 -0.06 -0.02 -0.06 -0.04 7.69 7.51 1gv3A1 GLU 139 H -0.03 0.55 -0.10 -0.55 8.60 8.48 1gv3A1 GLU 139 HA -0.01 0.04 0.40 -0.75 4.29 3.97 1gv3A1 GLU 139 HB2 -0.00 0.05 0.08 -0.04 2.09 2.18 1gv3A1 GLU 139 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 1gv3A1 GLU 139 HG2 0.02 -0.06 -0.03 -0.04 2.34 2.23 1gv3A1 GLU 139 HG3 -0.00 -0.03 0.08 -0.04 2.34 2.35 1gv3A1 ILE 140 H -0.04 0.57 -0.26 -0.55 8.25 7.97 1gv3A1 ILE 140 HA 0.18 0.04 0.37 -0.75 4.18 4.02 1gv3A1 ILE 140 HB -0.12 0.10 0.06 -0.04 1.89 1.89 1gv3A1 ILE 140 HG12 -0.38 -0.03 -0.04 -0.04 1.49 1.00 1gv3A1 ILE 140 HG13 -0.13 0.15 -0.03 -0.04 1.21 1.17 1gv3A1 ILE 140 HG23 -0.01 -0.04 -0.27 -0.04 0.93 0.57 1gv3A1 ILE 140 HD13 -0.45 -0.03 -0.12 -0.04 0.88 0.25 1gv3A1 ASN 141 H -0.01 0.56 -0.16 -0.55 8.53 8.37 1gv3A1 ASN 141 HA 0.06 -0.11 0.05 -0.75 4.76 4.01 1gv3A1 ASN 141 HB2 -0.01 0.14 0.14 -0.04 2.88 3.10 1gv3A1 ASN 141 HB3 0.00 0.03 -0.05 -0.04 2.79 2.73 1gv3A1 ASN 141 HD21 -0.03 -0.08 -0.01 -0.04 7.03 6.87 1gv3A1 ASN 141 HD22 -0.03 0.02 -0.02 -0.04 7.74 7.68 1gv3A1 GLN 142 H -0.00 0.50 -0.24 -0.55 8.47 8.19 1gv3A1 GLN 142 HA -0.01 0.03 0.37 -0.75 4.36 3.99 1gv3A1 GLN 142 HB2 -0.02 0.08 0.12 -0.04 2.15 2.29 1gv3A1 GLN 142 HB3 -0.03 -0.03 0.02 -0.04 2.02 1.95 1gv3A1 GLN 142 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.30 1gv3A1 GLN 142 HG3 -0.01 0.08 0.06 -0.04 2.39 2.48 1gv3A1 GLN 142 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.86 1gv3A1 GLN 142 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1gv3A1 THR 143 H -0.02 0.33 -0.26 -0.55 8.28 7.78 1gv3A1 THR 143 HA -0.17 0.14 0.74 -0.75 4.39 4.35 1gv3A1 THR 143 HB -0.37 -0.04 0.13 -0.04 4.32 4.00 1gv3A1 THR 143 HG23 -0.62 -0.01 -0.02 -0.04 1.22 0.52 1gv3A1 PHE 144 H 0.14 0.67 0.12 -0.55 8.34 8.71 1gv3A1 PHE 144 HA 0.07 0.22 0.87 -0.75 4.62 5.03 1gv3A1 PHE 144 HB2 0.13 0.07 0.08 -0.04 3.15 3.39 1gv3A1 PHE 144 HB3 0.15 -0.11 0.07 -0.04 3.06 3.13 1gv3A1 PHE 144 HD2 0.09 0.03 0.03 -0.04 7.28 7.40 1gv3A1 PHE 144 HE2 0.14 -0.01 -0.07 -0.04 7.38 7.40 1gv3A1 PHE 144 HZ 0.26 -0.05 -0.25 -0.04 7.32 7.24 1gv3A1 GLY 145 H 0.09 0.43 -0.17 -0.55 8.43 8.23 1gv3A1 GLY 145 HA2 0.05 0.10 0.39 -0.51 4.01 4.03 1gv3A1 GLY 145 HA3 0.07 0.09 0.77 -0.51 4.01 4.44 1gv3A1 SER 146 H 0.15 0.33 -0.36 -0.55 8.46 8.04 1gv3A1 SER 146 HA 0.07 0.15 0.47 -0.75 4.49 4.42 1gv3A1 SER 146 HB2 0.05 -0.11 0.16 -0.04 3.95 4.01 1gv3A1 SER 146 HB3 0.04 0.27 -0.11 -0.04 3.93 4.09 1gv3A1 PHE 147 H 0.16 0.22 0.14 -0.55 8.34 8.31 1gv3A1 PHE 147 HA 0.02 0.13 0.46 -0.75 4.62 4.48 1gv3A1 PHE 147 HB2 -0.13 0.07 0.12 -0.04 3.15 3.17 1gv3A1 PHE 147 HB3 -0.09 -0.01 0.14 -0.04 3.06 3.06 1gv3A1 PHE 147 HD2 -0.03 -0.02 0.00 -0.04 7.28 7.19 1gv3A1 PHE 147 HE2 0.03 0.04 -0.05 -0.04 7.38 7.35 1gv3A1 PHE 147 HZ -0.18 0.09 -0.01 -0.04 7.32 7.17 1gv3A1 GLU 148 H -0.01 0.09 -0.05 -0.55 8.60 8.09 1gv3A1 GLU 148 HA -0.40 0.12 0.39 -0.75 4.29 3.64 1gv3A1 GLU 148 HB2 -0.05 -0.03 0.05 -0.04 2.09 2.03 1gv3A1 GLU 148 HB3 -0.10 0.07 -0.02 -0.04 1.99 1.90 1gv3A1 GLU 148 HG2 -0.03 0.06 0.02 -0.04 2.34 2.34 1gv3A1 GLU 148 HG3 -0.09 0.05 0.03 -0.04 2.34 2.29 1gv3A1 GLU 149 H -0.02 0.06 -0.39 -0.55 8.60 7.70 1gv3A1 GLU 149 HA -0.04 0.08 0.45 -0.75 4.29 4.02 1gv3A1 GLU 149 HB2 0.04 -0.06 0.05 -0.04 2.09 2.08 1gv3A1 GLU 149 HB3 0.12 0.12 0.06 -0.04 1.99 2.24 1gv3A1 GLU 149 HG2 0.09 0.14 0.07 -0.04 2.34 2.60 1gv3A1 GLU 149 HG3 0.13 -0.00 -0.06 -0.04 2.34 2.36 1gv3A1 PHE 150 H 0.09 0.37 -0.14 -0.55 8.34 8.10 1gv3A1 PHE 150 HA -0.40 0.06 0.42 -0.75 4.62 3.95 1gv3A1 PHE 150 HB2 -0.26 0.03 0.10 -0.04 3.15 2.98 1gv3A1 PHE 150 HB3 -0.16 0.03 0.21 -0.04 3.06 3.10 1gv3A1 PHE 150 HD2 -0.71 0.01 -0.03 -0.04 7.28 6.52 1gv3A1 PHE 150 HE2 0.32 0.02 -0.09 -0.04 7.38 7.59 1gv3A1 PHE 150 HZ 0.34 0.02 -0.11 -0.04 7.32 7.53 1gv3A1 LYS 151 H -0.49 0.67 -0.13 -0.55 8.42 7.91 1gv3A1 LYS 151 HA -0.88 0.01 0.35 -0.75 4.32 3.05 1gv3A1 LYS 151 HB2 -1.57 0.05 0.10 -0.04 1.87 0.41 1gv3A1 LYS 151 HB3 -0.74 0.08 0.12 -0.04 1.79 1.21 1gv3A1 LYS 151 HG2 -0.60 -0.01 -0.14 -0.04 1.46 0.67 1gv3A1 LYS 151 HG3 -1.89 -0.00 0.02 -0.04 1.46 -0.45 1gv3A1 LYS 151 HD2 -1.35 -0.01 -0.03 -0.04 1.69 0.26 1gv3A1 LYS 151 HD3 -0.71 -0.04 -0.03 -0.04 1.68 0.87 1gv3A1 LYS 151 HE2 -0.31 -0.01 -0.01 -0.04 2.99 2.62 1gv3A1 LYS 151 HE3 -0.86 0.04 0.02 -0.04 2.99 2.14 1gv3A1 LYS 152 H -0.26 0.41 -0.26 -0.55 8.42 7.77 1gv3A1 LYS 152 HA -0.10 0.02 0.43 -0.75 4.32 3.91 1gv3A1 LYS 152 HB2 -0.08 0.13 0.19 -0.04 1.87 2.07 1gv3A1 LYS 152 HB3 -0.05 -0.04 -0.01 -0.04 1.79 1.64 1gv3A1 LYS 152 HG2 -0.08 -0.05 0.03 -0.04 1.46 1.32 1gv3A1 LYS 152 HG3 -0.14 0.19 0.10 -0.04 1.46 1.57 1gv3A1 LYS 152 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 1gv3A1 LYS 152 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 1gv3A1 LYS 152 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1gv3A1 LYS 152 HE3 -0.08 -0.01 -0.08 -0.04 2.99 2.78 1gv3A1 GLN 153 H -0.11 0.58 -0.08 -0.55 8.47 8.31 1gv3A1 GLN 153 HA -0.02 0.00 0.46 -0.75 4.36 4.05 1gv3A1 GLN 153 HB2 -0.06 0.12 0.17 -0.04 2.15 2.33 1gv3A1 GLN 153 HB3 0.05 -0.04 0.05 -0.04 2.02 2.04 1gv3A1 GLN 153 HG2 0.05 -0.06 0.05 -0.04 2.40 2.40 1gv3A1 GLN 153 HG3 0.03 0.10 0.10 -0.04 2.39 2.58 1gv3A1 GLN 153 HE21 0.38 0.03 0.01 -0.04 6.97 7.35 1gv3A1 GLN 153 HE22 0.23 -0.02 0.02 -0.04 7.69 7.87 1gv3A1 PHE 154 H -0.14 0.52 -0.24 -0.55 8.34 7.93 1gv3A1 PHE 154 HA -0.10 0.04 0.39 -0.75 4.62 4.19 1gv3A1 PHE 154 HB2 -0.69 0.07 0.02 -0.04 3.15 2.51 1gv3A1 PHE 154 HB3 -0.04 0.07 0.09 -0.04 3.06 3.14 1gv3A1 PHE 154 HD2 0.10 0.02 -0.25 -0.04 7.28 7.11 1gv3A1 PHE 154 HE2 -0.11 -0.00 -0.24 -0.04 7.38 6.99 1gv3A1 PHE 154 HZ -0.19 -0.07 -0.16 -0.04 7.32 6.86 1gv3A1 ASN 155 H 0.15 0.62 -0.05 -0.55 8.53 8.70 1gv3A1 ASN 155 HA 0.12 0.02 0.36 -0.75 4.76 4.51 1gv3A1 ASN 155 HB2 0.05 0.10 0.12 -0.04 2.88 3.10 1gv3A1 ASN 155 HB3 0.06 -0.07 -0.04 -0.04 2.79 2.70 1gv3A1 ASN 155 HD21 0.31 0.01 -0.10 -0.04 7.03 7.20 1gv3A1 ASN 155 HD22 0.07 -0.05 -0.07 -0.04 7.74 7.65 1gv3A1 GLN 156 H -0.02 0.55 -0.25 -0.55 8.47 8.21 1gv3A1 GLN 156 HA -0.03 -0.01 0.42 -0.75 4.36 3.99 1gv3A1 GLN 156 HB2 -0.02 0.08 0.12 -0.04 2.15 2.28 1gv3A1 GLN 156 HB3 -0.02 0.10 0.17 -0.04 2.02 2.22 1gv3A1 GLN 156 HG2 -0.02 -0.00 -0.21 -0.04 2.40 2.13 1gv3A1 GLN 156 HG3 -0.02 -0.05 -0.00 -0.04 2.39 2.28 1gv3A1 GLN 156 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1gv3A1 GLN 156 HE22 0.00 0.05 -0.03 -0.04 7.69 7.67 1gv3A1 ALA 157 H -0.08 0.61 -0.17 -0.55 8.40 8.21 1gv3A1 ALA 157 HA -0.06 -0.02 0.29 -0.75 4.34 3.79 1gv3A1 ALA 157 HB3 -0.14 0.03 0.02 -0.04 1.41 1.28 1gv3A1 GLY 158 H -0.19 0.40 -0.43 -0.55 8.43 7.67 1gv3A1 GLY 158 HA2 -0.24 0.01 0.34 -0.51 4.01 3.61 1gv3A1 GLY 158 HA3 -0.23 0.01 0.21 -0.51 4.01 3.49 1gv3A1 GLY 159 H -0.09 0.52 -0.16 -0.55 8.43 8.16 1gv3A1 GLY 159 HA2 -0.08 0.01 0.49 -0.51 4.01 3.92 1gv3A1 GLY 159 HA3 -0.05 -0.04 0.30 -0.51 4.01 3.71 1gv3A1 ASP 160 H -0.05 0.53 -0.20 -0.55 8.40 8.13 1gv3A1 ASP 160 HA 0.00 0.00 0.38 -0.75 4.63 4.26 1gv3A1 ASP 160 HB2 -0.03 0.08 0.01 -0.04 2.71 2.73 1gv3A1 ASP 160 HB3 -0.01 -0.08 0.01 -0.04 2.70 2.58 1gv3A1 ARG 161 H -0.06 0.29 -0.61 -0.55 8.46 7.53 1gv3A1 ARG 161 HA 0.00 -0.03 0.51 -0.75 4.34 4.08 1gv3A1 ARG 161 HB2 -0.06 -0.01 -0.03 -0.04 1.90 1.76 1gv3A1 ARG 161 HB3 -0.10 0.15 0.03 -0.04 1.80 1.83 1gv3A1 ARG 161 HG2 -0.07 -0.06 -0.19 -0.04 1.67 1.31 1gv3A1 ARG 161 HG3 -0.11 -0.01 -0.41 -0.04 1.67 1.09 1gv3A1 ARG 161 HD2 -0.04 0.00 -0.31 -0.04 3.22 2.84 1gv3A1 ARG 161 HD3 -0.02 0.09 -0.31 -0.04 3.22 2.93 1gv3A1 PHE 162 H 0.14 0.17 0.12 -0.55 8.34 8.22 1gv3A1 PHE 162 HA -0.08 0.07 0.50 -0.75 4.62 4.37 1gv3A1 PHE 162 HB2 -0.05 0.09 0.09 -0.04 3.15 3.23 1gv3A1 PHE 162 HB3 -0.06 -0.05 0.08 -0.04 3.06 2.99 1gv3A1 PHE 162 HD2 -0.05 0.04 -0.05 -0.04 7.28 7.18 1gv3A1 PHE 162 HE2 -0.04 -0.02 -0.00 -0.04 7.38 7.28 1gv3A1 PHE 162 HZ -0.03 -0.03 0.01 -0.04 7.32 7.22 1gv3A1 GLY 163 H -0.68 0.11 0.19 -0.55 8.43 7.51 1gv3A1 GLY 163 HA2 -0.49 -0.06 0.36 -0.51 4.01 3.31 1gv3A1 GLY 163 HA3 -0.32 0.09 0.75 -0.51 4.01 4.01 1gv3A1 SER 164 H -0.45 0.07 0.19 -0.55 8.46 7.72 1gv3A1 SER 164 HA -0.72 0.17 0.66 -0.75 4.49 3.85 1gv3A1 SER 164 HB2 -1.12 -0.04 0.16 -0.04 3.95 2.91 1gv3A1 SER 164 HB3 -3.15 0.01 0.09 -0.04 3.93 0.84 1gv3A1 GLY 165 H -0.43 0.14 0.06 -0.55 8.43 7.66 1gv3A1 GLY 165 HA2 0.23 0.13 0.32 -0.51 4.01 4.18 1gv3A1 GLY 165 HA3 -0.02 0.23 0.45 -0.51 4.01 4.16 1gv3A1 TRP 166 H 0.20 0.55 0.29 -0.55 7.97 8.47 1gv3A1 TRP 166 HA -0.41 0.11 1.04 -0.75 4.62 4.60 1gv3A1 TRP 166 HB2 -0.06 0.01 -0.04 -0.04 3.23 3.09 1gv3A1 TRP 166 HB3 -1.46 0.07 -0.12 -0.04 3.23 1.68 1gv3A1 TRP 166 HD1 0.14 0.21 -0.27 -0.04 7.22 7.26 1gv3A1 TRP 166 HE1 -0.26 -0.05 -0.09 -0.04 10.20 9.77 1gv3A1 TRP 166 HE3 -1.33 0.07 -0.45 -0.04 7.59 5.83 1gv3A1 TRP 166 HZ2 -1.47 -0.03 -0.13 -0.04 7.44 5.77 1gv3A1 TRP 166 HZ3 -0.88 0.12 -0.24 -0.04 7.13 6.09 1gv3A1 TRP 166 HH2 -1.25 0.00 -0.16 -0.04 7.19 5.73 1gv3A1 VAL 167 H -0.53 0.62 0.36 -0.55 8.24 8.15 1gv3A1 VAL 167 HA -0.27 0.16 0.95 -0.75 4.13 4.22 1gv3A1 VAL 167 HB -0.87 -0.14 0.01 -0.04 2.12 1.08 1gv3A1 VAL 167 HG13 -0.73 0.07 -0.11 -0.04 0.97 0.15 1gv3A1 VAL 167 HG23 -0.42 0.04 -0.06 -0.04 0.95 0.47 1gv3A1 TRP 168 H 0.06 0.80 0.39 -0.55 7.97 8.67 1gv3A1 TRP 168 HA 0.19 0.22 1.24 -0.75 4.62 5.52 1gv3A1 TRP 168 HB2 0.06 -0.03 -0.07 -0.04 3.23 3.14 1gv3A1 TRP 168 HB3 0.09 0.05 -0.10 -0.04 3.23 3.23 1gv3A1 TRP 168 HD1 0.02 0.04 -0.34 -0.04 7.22 6.89 1gv3A1 TRP 168 HE1 -0.03 0.07 -0.18 -0.04 10.20 10.01 1gv3A1 TRP 168 HE3 0.04 0.16 -0.34 -0.04 7.59 7.41 1gv3A1 TRP 168 HZ2 -1.01 0.06 -0.13 -0.04 7.44 6.32 1gv3A1 TRP 168 HZ3 -0.21 0.05 -0.23 -0.04 7.13 6.70 1gv3A1 TRP 168 HH2 -1.02 -0.02 -0.08 -0.04 7.19 6.03 1gv3A1 LEU 169 H 0.61 0.75 0.34 -0.55 8.37 9.52 1gv3A1 LEU 169 HA 0.49 0.17 0.85 -0.75 4.35 5.10 1gv3A1 LEU 169 HB2 0.78 -0.03 0.01 -0.04 1.64 2.37 1gv3A1 LEU 169 HB3 0.53 -0.06 0.19 -0.04 1.64 2.27 1gv3A1 LEU 169 HG 0.35 0.05 -0.18 -0.04 1.64 1.82 1gv3A1 LEU 169 HD13 0.51 0.02 -0.04 -0.04 0.93 1.38 1gv3A1 LEU 169 HD23 0.28 -0.02 -0.07 -0.04 0.89 1.04 1gv3A1 VAL 170 H 0.29 0.75 0.30 -0.55 8.24 9.03 1gv3A1 VAL 170 HA 0.21 0.22 1.11 -0.75 4.13 4.92 1gv3A1 VAL 170 HB 0.06 0.05 -0.20 -0.04 2.12 1.98 1gv3A1 VAL 170 HG13 0.05 -0.03 -0.35 -0.04 0.97 0.59 1gv3A1 VAL 170 HG23 0.12 0.02 -0.28 -0.04 0.95 0.77 1gv3A1 ARG 171 H 0.16 0.55 0.23 -0.55 8.46 8.85 1gv3A1 ARG 171 HA 0.10 0.20 0.66 -0.75 4.34 4.55 1gv3A1 ARG 171 HB2 0.06 -0.03 0.01 -0.04 1.90 1.90 1gv3A1 ARG 171 HB3 0.10 -0.01 0.21 -0.04 1.80 2.06 1gv3A1 ARG 171 HG2 -0.01 0.19 -0.01 -0.04 1.67 1.80 1gv3A1 ARG 171 HG3 0.03 0.07 -0.21 -0.04 1.67 1.52 1gv3A1 ARG 171 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.17 1gv3A1 ARG 171 HD3 0.02 -0.04 -0.36 -0.04 3.22 2.80 1gv3A1 ASN 172 H 0.07 0.60 0.10 -0.55 8.53 8.75 1gv3A1 ASN 172 HA 0.04 0.15 0.60 -0.75 4.76 4.80 1gv3A1 ASN 172 HB2 0.03 0.04 0.12 -0.04 2.88 3.03 1gv3A1 ASN 172 HB3 0.06 0.01 -0.01 -0.04 2.79 2.80 1gv3A1 ASN 172 HD21 0.03 -0.02 -0.11 -0.04 7.03 6.89 1gv3A1 ASN 172 HD22 0.05 0.02 -0.11 -0.04 7.74 7.66 1gv3A1 PRO 173 HA 0.01 0.21 0.48 -0.51 4.44 4.64 1gv3A1 PRO 173 HB2 0.01 -0.07 0.03 -0.04 2.28 2.20 1gv3A1 PRO 173 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1gv3A1 PRO 173 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1gv3A1 PRO 173 HG3 0.00 0.27 0.04 -0.04 2.03 2.31 1gv3A1 PRO 173 HD2 0.02 0.00 0.16 -0.04 3.68 3.82 1gv3A1 PRO 173 HD3 0.01 0.14 0.09 -0.04 3.65 3.86 1gv3A1 GLN 174 H 0.02 0.02 -0.36 -0.55 8.47 7.60 1gv3A1 GLN 174 HA 0.01 0.15 0.56 -0.75 4.36 4.33 1gv3A1 GLN 174 HB2 0.01 -0.06 -0.00 -0.04 2.15 2.06 1gv3A1 GLN 174 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 1gv3A1 GLN 174 HG2 0.00 0.04 -0.03 -0.04 2.40 2.38 1gv3A1 GLN 174 HG3 0.01 -0.03 -0.03 -0.04 2.39 2.30 1gv3A1 GLN 174 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1gv3A1 GLN 174 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 1gv3A1 GLY 175 H 0.02 0.60 -0.45 -0.55 8.43 8.05 1gv3A1 GLY 175 HA2 0.01 0.16 0.22 -0.51 4.01 3.89 1gv3A1 GLY 175 HA3 0.00 0.09 0.55 -0.51 4.01 4.15 1gv3A1 GLN 176 H 0.02 -0.06 -0.18 -0.55 8.47 7.71 1gv3A1 GLN 176 HA 0.01 0.20 0.78 -0.75 4.36 4.59 1gv3A1 GLN 176 HB2 0.01 -0.06 -0.08 -0.04 2.15 1.98 1gv3A1 GLN 176 HB3 -0.02 0.05 0.05 -0.04 2.02 2.07 1gv3A1 GLN 176 HG2 -0.01 0.05 -0.12 -0.04 2.40 2.28 1gv3A1 GLN 176 HG3 0.00 -0.00 -0.32 -0.04 2.39 2.03 1gv3A1 GLN 176 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1gv3A1 GLN 176 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.63 1gv3A1 LEU 177 H 0.02 0.10 0.17 -0.55 8.37 8.12 1gv3A1 LEU 177 HA 0.15 0.35 0.73 -0.75 4.35 4.83 1gv3A1 LEU 177 HB2 0.08 -0.05 0.09 -0.04 1.64 1.72 1gv3A1 LEU 177 HB3 0.35 -0.03 -0.02 -0.04 1.64 1.90 1gv3A1 LEU 177 HG 0.07 0.01 0.02 -0.04 1.64 1.70 1gv3A1 LEU 177 HD13 0.15 -0.01 -0.14 -0.04 0.93 0.88 1gv3A1 LEU 177 HD23 0.14 0.02 -0.10 -0.04 0.89 0.91 1gv3A1 GLN 178 H 0.27 0.57 0.35 -0.55 8.47 9.11 1gv3A1 GLN 178 HA 0.29 0.08 0.70 -0.75 4.36 4.69 1gv3A1 GLN 178 HB2 0.11 0.05 -0.37 -0.04 2.15 1.90 1gv3A1 GLN 178 HB3 0.14 -0.04 -0.12 -0.04 2.02 1.96 1gv3A1 GLN 178 HG2 0.15 0.11 -0.26 -0.04 2.40 2.35 1gv3A1 GLN 178 HG3 0.12 -0.00 0.02 -0.04 2.39 2.50 1gv3A1 GLN 178 HE21 0.05 -0.03 -0.05 -0.04 6.97 6.91 1gv3A1 GLN 178 HE22 0.08 0.05 -0.04 -0.04 7.69 7.73 1gv3A1 VAL 179 H 0.33 0.17 0.14 -0.55 8.24 8.33 1gv3A1 VAL 179 HA 0.29 0.36 1.06 -0.75 4.13 5.09 1gv3A1 VAL 179 HB 0.20 -0.04 0.14 -0.04 2.12 2.38 1gv3A1 VAL 179 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.78 1gv3A1 VAL 179 HG23 0.30 -0.01 -0.05 -0.04 0.95 1.14 1gv3A1 VAL 180 H 0.20 0.53 0.27 -0.55 8.24 8.69 1gv3A1 VAL 180 HA 0.09 0.15 0.76 -0.75 4.13 4.38 1gv3A1 VAL 180 HB 0.11 0.07 0.01 -0.04 2.12 2.27 1gv3A1 VAL 180 HG13 0.10 -0.01 -0.32 -0.04 0.97 0.70 1gv3A1 VAL 180 HG23 0.19 -0.01 -0.25 -0.04 0.95 0.84 1gv3A1 SER 181 H 0.08 0.19 0.17 -0.55 8.46 8.35 1gv3A1 SER 181 HA 0.09 0.26 1.12 -0.75 4.49 5.21 1gv3A1 SER 181 HB2 -0.03 0.11 0.06 -0.04 3.95 4.05 1gv3A1 SER 181 HB3 -0.05 -0.04 -0.04 -0.04 3.93 3.76 1gv3A1 THR 182 H 0.23 0.56 0.29 -0.55 8.28 8.81 1gv3A1 THR 182 HA 0.14 0.18 0.82 -0.75 4.39 4.78 1gv3A1 THR 182 HB 0.18 -0.00 -0.10 -0.04 4.32 4.35 1gv3A1 THR 182 HG23 0.16 -0.03 -0.41 -0.04 1.22 0.90 1gv3A1 PRO 183 HA 0.05 0.28 0.80 -0.51 4.44 5.06 1gv3A1 PRO 183 HB2 0.03 -0.03 0.03 -0.04 2.28 2.27 1gv3A1 PRO 183 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 1gv3A1 PRO 183 HG2 0.07 -0.06 0.07 -0.04 2.03 2.07 1gv3A1 PRO 183 HG3 0.04 0.04 0.05 -0.04 2.03 2.13 1gv3A1 PRO 183 HD2 0.09 0.08 0.18 -0.04 3.68 3.98 1gv3A1 PRO 183 HD3 0.06 0.17 0.10 -0.04 3.65 3.95 1gv3A1 ASN 184 H -0.02 0.64 0.13 -0.55 8.53 8.73 1gv3A1 ASN 184 HA 0.24 -0.06 0.15 -0.75 4.76 4.34 1gv3A1 ASN 184 HB2 0.20 0.01 -0.05 -0.04 2.88 3.00 1gv3A1 ASN 184 HB3 0.41 -0.00 0.09 -0.04 2.79 3.24 1gv3A1 ASN 184 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 1gv3A1 ASN 184 HD22 0.07 0.02 -0.10 -0.04 7.74 7.69 1gv3A1 GLN 185 H 0.29 0.07 0.12 -0.55 8.47 8.40 1gv3A1 GLN 185 HA 0.30 0.25 0.84 -0.75 4.36 4.99 1gv3A1 GLN 185 HB2 0.02 -0.00 0.15 -0.04 2.15 2.28 1gv3A1 GLN 185 HB3 -0.12 -0.07 -0.01 -0.04 2.02 1.78 1gv3A1 GLN 185 HG2 0.17 -0.13 -0.16 -0.04 2.40 2.24 1gv3A1 GLN 185 HG3 -0.55 0.04 0.04 -0.04 2.39 1.88 1gv3A1 GLN 185 HE21 -0.54 -0.02 -0.07 -0.04 6.97 6.30 1gv3A1 GLN 185 HE22 -1.19 -0.07 -0.09 -0.04 7.69 6.29 1gv3A1 ASP 186 H 0.17 0.52 -0.07 -0.55 8.40 8.48 1gv3A1 ASP 186 HA -0.00 0.01 0.48 -0.75 4.63 4.36 1gv3A1 ASP 186 HB2 0.10 0.15 0.07 -0.04 2.71 2.99 1gv3A1 ASP 186 HB3 0.02 0.01 -0.06 -0.04 2.70 2.63 1gv3A1 ASN 187 H -0.11 0.13 0.18 -0.55 8.53 8.18 1gv3A1 ASN 187 HA -0.38 0.30 0.86 -0.75 4.76 4.79 1gv3A1 ASN 187 HB2 -0.28 0.12 -0.04 -0.04 2.88 2.64 1gv3A1 ASN 187 HB3 -0.24 -0.07 0.07 -0.04 2.79 2.51 1gv3A1 ASN 187 HD21 -0.70 0.07 -0.08 -0.04 7.03 6.27 1gv3A1 ASN 187 HD22 -0.54 0.04 -0.07 -0.04 7.74 7.13 1gv3A1 PRO 188 HA -0.22 0.08 0.33 -0.51 4.44 4.12 1gv3A1 PRO 188 HB2 -0.47 0.14 -0.26 -0.04 2.28 1.65 1gv3A1 PRO 188 HB3 -0.27 0.02 -0.13 -0.04 2.02 1.59 1gv3A1 PRO 188 HG2 -1.41 0.06 -0.15 -0.04 2.03 0.48 1gv3A1 PRO 188 HG3 -0.67 0.05 -0.17 -0.04 2.03 1.20 1gv3A1 PRO 188 HD2 -1.30 0.13 0.07 -0.04 3.68 2.55 1gv3A1 PRO 188 HD3 -1.15 0.23 0.08 -0.04 3.65 2.76 1gv3A1 ILE 189 H -0.34 0.07 -0.38 -0.55 8.25 7.05 1gv3A1 ILE 189 HA -0.15 0.31 0.43 -0.75 4.18 4.02 1gv3A1 ILE 189 HB -0.14 0.03 0.02 -0.04 1.89 1.76 1gv3A1 ILE 189 HG12 -0.23 -0.09 -0.10 -0.04 1.49 1.03 1gv3A1 ILE 189 HG13 -0.14 0.08 -0.44 -0.04 1.21 0.66 1gv3A1 ILE 189 HG23 -0.29 0.03 -0.00 -0.04 0.93 0.62 1gv3A1 ILE 189 HD13 -0.15 0.00 -0.07 -0.04 0.88 0.62 1gv3A1 MET 190 H -0.15 0.35 -0.43 -0.55 8.47 7.69 1gv3A1 MET 190 HA -0.07 0.21 0.45 -0.75 4.52 4.36 1gv3A1 MET 190 HB2 -0.08 0.15 0.10 -0.04 2.15 2.28 1gv3A1 MET 190 HB3 -0.05 -0.06 0.07 -0.04 2.03 1.95 1gv3A1 MET 190 HG2 -0.06 0.21 0.13 -0.04 2.63 2.87 1gv3A1 MET 190 HG3 -0.10 -0.11 0.04 -0.04 2.56 2.35 1gv3A1 MET 190 HE3 -0.02 -0.00 0.02 -0.04 2.10 2.05 1gv3A1 GLU 191 H -0.09 0.38 -0.55 -0.55 8.60 7.79 1gv3A1 GLU 191 HA -0.03 0.18 0.83 -0.75 4.29 4.51 1gv3A1 GLU 191 HB2 -0.02 -0.03 0.17 -0.04 2.09 2.17 1gv3A1 GLU 191 HB3 -0.03 -0.02 -0.05 -0.04 1.99 1.85 1gv3A1 GLU 191 HG2 -0.09 -0.03 0.03 -0.04 2.34 2.21 1gv3A1 GLU 191 HG3 -0.06 0.02 0.02 -0.04 2.34 2.28 1gv3A1 GLY 192 H -0.05 0.38 -0.30 -0.55 8.43 7.91 1gv3A1 GLY 192 HA2 -0.03 0.06 0.29 -0.51 4.01 3.82 1gv3A1 GLY 192 HA3 -0.02 -0.02 0.30 -0.51 4.01 3.77 1gv3A1 SER 193 H -0.07 0.30 -0.38 -0.55 8.46 7.77 1gv3A1 SER 193 HA 0.02 0.30 0.86 -0.75 4.49 4.91 1gv3A1 SER 193 HB2 -0.09 -0.06 -0.14 -0.04 3.95 3.63 1gv3A1 SER 193 HB3 -0.01 -0.05 -0.22 -0.04 3.93 3.61 1gv3A1 TYR 194 H 0.12 0.59 0.20 -0.55 8.29 8.66 1gv3A1 TYR 194 HA -0.10 0.16 0.71 -0.75 4.56 4.58 1gv3A1 TYR 194 HB2 -0.02 0.09 -0.01 -0.04 3.06 3.08 1gv3A1 TYR 194 HB3 0.00 -0.08 0.16 -0.04 2.98 3.01 1gv3A1 TYR 194 HD2 0.00 -0.13 -0.37 -0.04 7.15 6.62 1gv3A1 TYR 194 HE2 0.02 0.05 -0.13 -0.04 6.85 6.75 1gv3A1 PRO 195 HA -0.04 0.06 0.52 -0.51 4.44 4.47 1gv3A1 PRO 195 HB2 -0.37 0.07 0.01 -0.04 2.28 1.96 1gv3A1 PRO 195 HB3 -0.99 -0.02 -0.06 -0.04 2.02 0.91 1gv3A1 PRO 195 HG2 -0.61 -0.01 -0.01 -0.04 2.03 1.35 1gv3A1 PRO 195 HG3 -0.68 -0.08 -0.07 -0.04 2.03 1.16 1gv3A1 PRO 195 HD2 -0.80 0.17 0.10 -0.04 3.68 3.10 1gv3A1 PRO 195 HD3 -0.45 0.26 0.22 -0.04 3.65 3.64 1gv3A1 ILE 196 H 0.27 0.44 0.41 -0.55 8.25 8.82 1gv3A1 ILE 196 HA 0.35 0.11 0.37 -0.75 4.18 4.26 1gv3A1 ILE 196 HB 0.32 -0.04 0.11 -0.04 1.89 2.24 1gv3A1 ILE 196 HG12 0.27 0.05 -0.08 -0.04 1.49 1.69 1gv3A1 ILE 196 HG13 0.22 -0.09 -0.16 -0.04 1.21 1.14 1gv3A1 ILE 196 HG23 0.24 -0.04 -0.14 -0.04 0.93 0.95 1gv3A1 ILE 196 HD13 0.23 0.00 -0.19 -0.04 0.88 0.88 1gv3A1 MET 197 H 0.42 0.38 0.25 -0.55 8.47 8.97 1gv3A1 MET 197 HA 0.34 0.20 0.55 -0.75 4.52 4.86 1gv3A1 MET 197 HB2 0.31 0.01 0.06 -0.04 2.15 2.49 1gv3A1 MET 197 HB3 0.27 0.05 -0.20 -0.04 2.03 2.11 1gv3A1 MET 197 HG2 0.45 -0.05 -0.03 -0.04 2.63 2.96 1gv3A1 MET 197 HG3 0.49 -0.01 -0.39 -0.04 2.56 2.62 1gv3A1 MET 197 HE3 0.12 0.00 -0.15 -0.04 2.10 2.03 1gv3A1 GLY 198 H 0.37 0.33 0.16 -0.55 8.43 8.75 1gv3A1 GLY 198 HA2 0.25 0.07 0.64 -0.51 4.01 4.46 1gv3A1 GLY 198 HA3 -0.36 0.06 0.35 -0.51 4.01 3.55 1gv3A1 ASN 199 H -0.35 0.44 0.30 -0.55 8.53 8.38 1gv3A1 ASN 199 HA -0.73 0.18 0.96 -0.75 4.76 4.42 1gv3A1 ASN 199 HB2 -1.50 -0.01 -0.05 -0.04 2.88 1.28 1gv3A1 ASN 199 HB3 -0.68 -0.02 -0.01 -0.04 2.79 2.04 1gv3A1 ASN 199 HD21 -1.48 0.02 -0.09 -0.04 7.03 5.44 1gv3A1 ASN 199 HD22 -1.04 -0.01 -0.07 -0.04 7.74 6.58 1gv3A1 ASP 200 H -1.16 0.17 0.14 -0.55 8.40 7.01 1gv3A1 ASP 200 HA -2.19 0.14 0.72 -0.75 4.63 2.53 1gv3A1 ASP 200 HB2 -2.53 0.06 0.08 -0.04 2.71 0.28 1gv3A1 ASP 200 HB3 -0.95 0.00 0.18 -0.04 2.70 1.89 1gv3A1 VAL 201 H -0.66 0.69 0.39 -0.55 8.24 8.12 1gv3A1 VAL 201 HA -0.17 0.24 1.05 -0.75 4.13 4.50 1gv3A1 VAL 201 HB -0.15 0.02 0.14 -0.04 2.12 2.09 1gv3A1 VAL 201 HG13 -0.29 0.02 -0.19 -0.04 0.97 0.47 1gv3A1 VAL 201 HG23 -0.24 0.02 -0.25 -0.04 0.95 0.44 1gv3A1 TRP 202 H -0.22 0.08 -0.03 -0.55 7.97 7.25 1gv3A1 TRP 202 HA -0.35 0.06 0.61 -0.75 4.62 4.19 1gv3A1 TRP 202 HB2 -0.93 0.02 0.08 -0.04 3.23 2.36 1gv3A1 TRP 202 HB3 -0.92 -0.15 0.04 -0.04 3.23 2.17 1gv3A1 TRP 202 HD1 -0.54 0.19 0.13 -0.04 7.22 6.95 1gv3A1 TRP 202 HE1 0.12 0.58 -0.13 -0.04 10.20 10.73 1gv3A1 TRP 202 HE3 -0.02 -0.09 0.02 -0.04 7.59 7.46 1gv3A1 TRP 202 HZ2 0.11 -0.10 -0.18 -0.04 7.44 7.24 1gv3A1 TRP 202 HZ3 0.15 0.01 -0.01 -0.04 7.13 7.24 1gv3A1 TRP 202 HH2 0.15 0.01 -0.03 -0.04 7.19 7.29 1gv3A1 GLU 203 H -0.29 0.16 0.15 -0.55 8.60 8.08 1gv3A1 GLU 203 HA -1.00 0.20 0.37 -0.75 4.29 3.10 1gv3A1 GLU 203 HB2 -0.29 -0.03 0.12 -0.04 2.09 1.84 1gv3A1 GLU 203 HB3 -0.38 -0.02 0.04 -0.04 1.99 1.59 1gv3A1 GLU 203 HG2 -0.16 0.08 0.02 -0.04 2.34 2.24 1gv3A1 GLU 203 HG3 -0.23 0.07 0.07 -0.04 2.34 2.21 1gv3A1 HIS 204 H -0.31 0.11 -0.23 -0.55 8.41 7.43 1gv3A1 HIS 204 HA -0.16 0.02 0.33 -0.75 4.63 4.07 1gv3A1 HIS 204 HB2 -0.29 0.02 0.06 -0.04 3.26 3.01 1gv3A1 HIS 204 HB3 -0.16 0.00 0.06 -0.04 3.20 3.06 1gv3A1 HIS 204 HD2 -0.95 0.05 -0.46 -0.04 6.97 5.57 1gv3A1 HIS 204 HE1 -0.76 0.05 -0.03 -0.04 7.75 6.97 1gv3A1 ALA 205 H -0.51 0.40 -0.60 -0.55 8.40 7.14 1gv3A1 ALA 205 HA -0.28 0.07 0.48 -0.75 4.34 3.85 1gv3A1 ALA 205 HB3 -0.31 0.05 0.01 -0.04 1.41 1.12 1gv3A1 TYR 206 H -0.53 0.32 -0.18 -0.55 8.29 7.35 1gv3A1 TYR 206 HA -0.11 0.12 0.76 -0.75 4.56 4.58 1gv3A1 TYR 206 HB2 -0.16 -0.08 0.07 -0.04 3.06 2.85 1gv3A1 TYR 206 HB3 -1.28 0.13 -0.21 -0.04 2.98 1.58 1gv3A1 TYR 206 HD2 -0.28 -0.01 -0.31 -0.04 7.15 6.52 1gv3A1 TYR 206 HE2 -0.10 0.12 -0.23 -0.04 6.85 6.60 1gv3A1 TYR 207 H -0.21 0.44 0.16 -0.55 8.29 8.12 1gv3A1 TYR 207 HA -0.06 0.16 0.39 -0.75 4.56 4.30 1gv3A1 TYR 207 HB2 -0.29 0.19 0.07 -0.04 3.06 2.99 1gv3A1 TYR 207 HB3 -0.10 -0.03 -0.02 -0.04 2.98 2.80 1gv3A1 TYR 207 HD2 -0.15 0.05 -0.09 -0.04 7.15 6.92 1gv3A1 TYR 207 HE2 -0.02 0.03 -0.15 -0.04 6.85 6.68 1gv3A1 LEU 208 H 0.05 0.13 -0.13 -0.55 8.37 7.88 1gv3A1 LEU 208 HA 0.02 0.11 0.37 -0.75 4.35 4.09 1gv3A1 LEU 208 HB2 0.05 -0.05 0.03 -0.04 1.64 1.63 1gv3A1 LEU 208 HB3 0.02 0.02 0.01 -0.04 1.64 1.66 1gv3A1 LEU 208 HG 0.07 0.01 0.02 -0.04 1.64 1.70 1gv3A1 LEU 208 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.85 1gv3A1 LEU 208 HD23 0.07 0.01 -0.04 -0.04 0.89 0.89 1gv3A1 ARG 209 H 0.02 0.08 -0.25 -0.55 8.46 7.75 1gv3A1 ARG 209 HA -0.14 0.19 0.79 -0.75 4.34 4.43 1gv3A1 ARG 209 HB2 -0.08 -0.16 0.02 -0.04 1.90 1.64 1gv3A1 ARG 209 HB3 -0.13 0.05 0.10 -0.04 1.80 1.79 1gv3A1 ARG 209 HG2 -1.19 0.07 -0.17 -0.04 1.67 0.34 1gv3A1 ARG 209 HG3 -0.33 -0.01 0.05 -0.04 1.67 1.34 1gv3A1 ARG 209 HD2 -0.07 -0.15 -0.05 -0.04 3.22 2.91 1gv3A1 ARG 209 HD3 -0.02 0.07 -0.01 -0.04 3.22 3.22 1gv3A1 TYR 210 H 0.14 0.53 0.11 -0.55 8.29 8.52 1gv3A1 TYR 210 HA -0.00 0.22 0.98 -0.75 4.56 5.01 1gv3A1 TYR 210 HB2 0.16 0.10 -0.07 -0.04 3.06 3.21 1gv3A1 TYR 210 HB3 0.05 -0.03 0.03 -0.04 2.98 2.98 1gv3A1 TYR 210 HD2 0.09 -0.00 0.03 -0.04 7.15 7.23 1gv3A1 TYR 210 HE2 0.18 0.06 -0.01 -0.04 6.85 7.04 1gv3A1 GLN 211 H -0.19 0.29 0.02 -0.55 8.47 8.05 1gv3A1 GLN 211 HA -1.52 0.07 0.41 -0.75 4.36 2.57 1gv3A1 GLN 211 HB2 -0.17 0.12 -0.02 -0.04 2.15 2.03 1gv3A1 GLN 211 HB3 -0.37 -0.10 0.22 -0.04 2.02 1.73 1gv3A1 GLN 211 HG2 -0.17 -0.05 -0.02 -0.04 2.40 2.12 1gv3A1 GLN 211 HG3 -0.42 0.10 0.03 -0.04 2.39 2.07 1gv3A1 GLN 211 HE21 -0.11 0.09 -0.28 -0.04 6.97 6.63 1gv3A1 GLN 211 HE22 -0.15 0.15 -0.15 -0.04 7.69 7.50 1gv3A1 ASN 212 H -0.09 0.14 0.22 -0.55 8.53 8.24 1gv3A1 ASN 212 HA 0.24 0.10 0.44 -0.75 4.76 4.79 1gv3A1 ASN 212 HB2 0.09 0.01 0.16 -0.04 2.88 3.10 1gv3A1 ASN 212 HB3 0.12 -0.02 0.12 -0.04 2.79 2.97 1gv3A1 ASN 212 HD21 0.03 0.00 -0.05 -0.04 7.03 6.97 1gv3A1 ASN 212 HD22 0.04 -0.01 -0.06 -0.04 7.74 7.68 1gv3A1 ARG 213 H 0.06 0.57 -0.28 -0.55 8.46 8.26 1gv3A1 ARG 213 HA 0.02 0.10 0.55 -0.75 4.34 4.26 1gv3A1 ARG 213 HB2 0.14 0.11 0.22 -0.04 1.90 2.33 1gv3A1 ARG 213 HB3 0.06 -0.11 0.15 -0.04 1.80 1.86 1gv3A1 ARG 213 HG2 0.03 -0.02 -0.00 -0.04 1.67 1.64 1gv3A1 ARG 213 HG3 0.04 0.03 0.10 -0.04 1.67 1.80 1gv3A1 ARG 213 HD2 0.05 -0.03 0.04 -0.04 3.22 3.24 1gv3A1 ARG 213 HD3 0.03 -0.02 0.03 -0.04 3.22 3.22 1gv3A1 ARG 214 H -0.06 0.57 0.01 -0.55 8.46 8.42 1gv3A1 ARG 214 HA -0.84 0.02 0.26 -0.75 4.34 3.03 1gv3A1 ARG 214 HB2 -0.26 0.04 0.08 -0.04 1.90 1.72 1gv3A1 ARG 214 HB3 -0.17 0.05 0.10 -0.04 1.80 1.74 1gv3A1 ARG 214 HG2 -0.34 -0.11 -0.21 -0.04 1.67 0.97 1gv3A1 ARG 214 HG3 -0.80 -0.02 -0.02 -0.04 1.67 0.79 1gv3A1 ARG 214 HD2 -0.14 -0.00 -0.02 -0.04 3.22 3.02 1gv3A1 ARG 214 HD3 -0.19 0.09 -0.11 -0.04 3.22 2.98 1gv3A1 PRO 215 HA -0.10 0.09 0.43 -0.51 4.44 4.35 1gv3A1 PRO 215 HB2 -0.03 0.03 -0.05 -0.04 2.28 2.19 1gv3A1 PRO 215 HB3 -0.04 0.07 0.06 -0.04 2.02 2.07 1gv3A1 PRO 215 HG2 -0.03 -0.01 -0.04 -0.04 2.03 1.92 1gv3A1 PRO 215 HG3 -0.02 0.07 0.02 -0.04 2.03 2.06 1gv3A1 PRO 215 HD2 -0.06 0.03 0.05 -0.04 3.68 3.66 1gv3A1 PRO 215 HD3 -0.07 0.19 0.10 -0.04 3.65 3.83 1gv3A1 GLU 216 H -0.07 0.31 -0.39 -0.55 8.60 7.90 1gv3A1 GLU 216 HA -0.00 0.05 0.48 -0.75 4.29 4.07 1gv3A1 GLU 216 HB2 0.08 0.23 0.15 -0.04 2.09 2.52 1gv3A1 GLU 216 HB3 0.20 0.01 -0.03 -0.04 1.99 2.13 1gv3A1 GLU 216 HG2 0.07 -0.01 0.03 -0.04 2.34 2.39 1gv3A1 GLU 216 HG3 0.05 -0.05 0.02 -0.04 2.34 2.32 1gv3A1 TYR 217 H -0.34 0.38 -0.06 -0.55 8.29 7.71 1gv3A1 TYR 217 HA -1.00 0.06 0.48 -0.75 4.56 3.35 1gv3A1 TYR 217 HB2 -0.94 -0.04 0.07 -0.04 3.06 2.11 1gv3A1 TYR 217 HB3 -0.67 0.17 0.14 -0.04 2.98 2.58 1gv3A1 TYR 217 HD2 -0.33 0.03 -0.05 -0.04 7.15 6.77 1gv3A1 TYR 217 HE2 -0.08 0.08 -0.05 -0.04 6.85 6.77 1gv3A1 LEU 218 H -0.25 0.50 -0.15 -0.55 8.37 7.93 1gv3A1 LEU 218 HA -0.45 0.03 0.35 -0.75 4.35 3.52 1gv3A1 LEU 218 HB2 -0.08 0.07 0.10 -0.04 1.64 1.69 1gv3A1 LEU 218 HB3 -0.01 -0.05 0.00 -0.04 1.64 1.54 1gv3A1 LEU 218 HG -0.22 0.13 -0.06 -0.04 1.64 1.45 1gv3A1 LEU 218 HD13 -0.12 0.01 -0.16 -0.04 0.93 0.61 1gv3A1 LEU 218 HD23 -0.28 -0.00 -0.10 -0.04 0.89 0.46 1gv3A1 ASN 219 H -0.05 0.35 -0.38 -0.55 8.53 7.90 1gv3A1 ASN 219 HA 0.34 0.05 0.47 -0.75 4.76 4.87 1gv3A1 ASN 219 HB2 0.05 0.11 0.14 -0.04 2.88 3.14 1gv3A1 ASN 219 HB3 0.06 0.06 0.11 -0.04 2.79 2.98 1gv3A1 ASN 219 HD21 0.02 -0.05 -0.00 -0.04 7.03 6.96 1gv3A1 ASN 219 HD22 0.09 0.01 -0.01 -0.04 7.74 7.80 1gv3A1 ASN 220 H -0.03 0.52 -0.03 -0.55 8.53 8.44 1gv3A1 ASN 220 HA 0.11 0.05 0.59 -0.75 4.76 4.76 1gv3A1 ASN 220 HB2 0.08 0.07 0.18 -0.04 2.88 3.17 1gv3A1 ASN 220 HB3 0.16 0.03 0.14 -0.04 2.79 3.07 1gv3A1 ASN 220 HD21 0.26 -0.08 0.01 -0.04 7.03 7.18 1gv3A1 ASN 220 HD22 0.51 0.02 0.01 -0.04 7.74 8.24 1gv3A1 TRP 221 H -0.10 0.51 -0.24 -0.55 7.97 7.59 1gv3A1 TRP 221 HA -0.25 -0.01 0.31 -0.75 4.62 3.92 1gv3A1 TRP 221 HB2 -0.91 0.14 0.08 -0.04 3.23 2.50 1gv3A1 TRP 221 HB3 -0.79 0.12 0.02 -0.04 3.23 2.55 1gv3A1 TRP 221 HD1 -0.10 -0.02 -0.01 -0.04 7.22 7.06 1gv3A1 TRP 221 HE1 -0.07 0.03 -0.02 -0.04 10.20 10.10 1gv3A1 TRP 221 HE3 -1.74 0.07 -0.17 -0.04 7.59 5.71 1gv3A1 TRP 221 HZ2 -0.01 0.11 -0.03 -0.04 7.44 7.46 1gv3A1 TRP 221 HZ3 -1.48 -0.03 -0.15 -0.04 7.13 5.43 1gv3A1 TRP 221 HH2 -0.25 -0.04 -0.16 -0.04 7.19 6.69 1gv3A1 TRP 222 H 0.03 0.30 -0.50 -0.55 7.97 7.25 1gv3A1 TRP 222 HA -0.34 0.02 0.40 -0.75 4.62 3.94 1gv3A1 TRP 222 HB2 0.05 0.15 0.05 -0.04 3.23 3.44 1gv3A1 TRP 222 HB3 0.15 -0.05 0.06 -0.04 3.23 3.35 1gv3A1 TRP 222 HD1 0.03 0.15 0.15 -0.04 7.22 7.52 1gv3A1 TRP 222 HE1 0.03 -0.01 -0.02 -0.04 10.20 10.15 1gv3A1 TRP 222 HE3 0.15 0.00 0.03 -0.04 7.59 7.72 1gv3A1 TRP 222 HZ2 -0.45 -0.02 -0.06 -0.04 7.44 6.87 1gv3A1 TRP 222 HZ3 0.34 -0.02 -0.07 -0.04 7.13 7.34 1gv3A1 TRP 222 HH2 -0.71 -0.01 -0.11 -0.04 7.19 6.32 1gv3A1 ASN 223 H 0.02 0.58 -0.35 -0.55 8.53 8.23 1gv3A1 ASN 223 HA 0.04 -0.03 0.50 -0.75 4.76 4.52 1gv3A1 ASN 223 HB2 0.01 0.19 0.03 -0.04 2.88 3.07 1gv3A1 ASN 223 HB3 0.01 -0.04 0.08 -0.04 2.79 2.79 1gv3A1 ASN 223 HD21 0.09 -0.09 0.07 -0.04 7.03 7.06 1gv3A1 ASN 223 HD22 0.07 0.15 0.11 -0.04 7.74 8.03 1gv3A1 VAL 224 H -0.39 0.44 -0.34 -0.55 8.24 7.41 1gv3A1 VAL 224 HA -0.22 0.29 0.91 -0.75 4.13 4.35 1gv3A1 VAL 224 HB -0.27 -0.10 0.16 -0.04 2.12 1.87 1gv3A1 VAL 224 HG13 -0.11 0.01 -0.18 -0.04 0.97 0.65 1gv3A1 VAL 224 HG23 -0.41 0.02 -0.03 -0.04 0.95 0.49 1gv3A1 VAL 225 H -0.55 0.26 -0.06 -0.55 8.24 7.33 1gv3A1 VAL 225 HA -0.83 0.25 0.62 -0.75 4.13 3.42 1gv3A1 VAL 225 HB -0.80 0.04 0.16 -0.04 2.12 1.48 1gv3A1 VAL 225 HG13 -1.37 -0.02 -0.15 -0.04 0.97 -0.61 1gv3A1 VAL 225 HG23 -1.54 0.03 0.03 -0.04 0.95 -0.57 1gv3A1 ASN 226 H -0.40 0.81 0.12 -0.55 8.53 8.51 1gv3A1 ASN 226 HA -0.17 0.08 0.63 -0.75 4.76 4.54 1gv3A1 ASN 226 HB2 -0.11 0.06 -0.48 -0.04 2.88 2.31 1gv3A1 ASN 226 HB3 -0.08 0.06 0.01 -0.04 2.79 2.73 1gv3A1 ASN 226 HD21 0.05 -0.08 0.03 -0.04 7.03 7.00 1gv3A1 ASN 226 HD22 0.05 0.40 0.04 -0.04 7.74 8.19 1gv3A1 TRP 227 H -0.09 0.41 0.05 -0.55 7.97 7.79 1gv3A1 TRP 227 HA 0.01 0.07 0.31 -0.75 4.62 4.25 1gv3A1 TRP 227 HB2 -0.04 0.09 0.08 -0.04 3.23 3.32 1gv3A1 TRP 227 HB3 -0.04 -0.13 0.07 -0.04 3.23 3.09 1gv3A1 TRP 227 HD1 -0.08 0.26 -0.15 -0.04 7.22 7.21 1gv3A1 TRP 227 HE1 -0.11 0.42 -0.27 -0.04 10.20 10.20 1gv3A1 TRP 227 HE3 0.02 -0.06 -0.02 -0.04 7.59 7.49 1gv3A1 TRP 227 HZ2 0.18 0.04 -0.04 -0.04 7.44 7.58 1gv3A1 TRP 227 HZ3 0.12 0.01 -0.09 -0.04 7.13 7.13 1gv3A1 TRP 227 HH2 0.52 -0.00 -0.07 -0.04 7.19 7.60 1gv3A1 SER 228 H 0.13 0.14 -0.23 -0.55 8.46 7.95 1gv3A1 SER 228 HA 0.11 0.05 0.39 -0.75 4.49 4.28 1gv3A1 SER 228 HB2 0.06 0.02 0.05 -0.04 3.95 4.04 1gv3A1 SER 228 HB3 0.06 0.04 -0.00 -0.04 3.93 3.99 1gv3A1 GLU 229 H 0.06 0.19 -0.14 -0.55 8.60 8.17 1gv3A1 GLU 229 HA 0.09 0.03 0.49 -0.75 4.29 4.15 1gv3A1 GLU 229 HB2 0.07 -0.01 0.15 -0.04 2.09 2.26 1gv3A1 GLU 229 HB3 0.06 0.12 0.16 -0.04 1.99 2.28 1gv3A1 GLU 229 HG2 0.10 0.18 -0.11 -0.04 2.34 2.47 1gv3A1 GLU 229 HG3 0.10 0.00 -0.17 -0.04 2.34 2.24 1gv3A1 ILE 230 H 0.10 0.41 -0.14 -0.55 8.25 8.08 1gv3A1 ILE 230 HA 0.16 0.17 0.40 -0.75 4.18 4.16 1gv3A1 ILE 230 HB 0.32 -0.01 0.09 -0.04 1.89 2.24 1gv3A1 ILE 230 HG12 0.11 0.11 0.01 -0.04 1.49 1.67 1gv3A1 ILE 230 HG13 -0.00 0.11 0.06 -0.04 1.21 1.34 1gv3A1 ILE 230 HG23 0.35 -0.02 -0.12 -0.04 0.93 1.10 1gv3A1 ILE 230 HD13 -0.32 -0.03 -0.12 -0.04 0.88 0.37 1gv3A1 ASN 231 H 0.16 0.44 -0.35 -0.55 8.53 8.23 1gv3A1 ASN 231 HA 0.11 -0.04 0.48 -0.75 4.76 4.55 1gv3A1 ASN 231 HB2 0.10 0.22 0.22 -0.04 2.88 3.38 1gv3A1 ASN 231 HB3 0.06 -0.03 0.01 -0.04 2.79 2.79 1gv3A1 ASN 231 HD21 0.01 0.40 0.03 -0.04 7.03 7.44 1gv3A1 ASN 231 HD22 0.08 0.03 -0.05 -0.04 7.74 7.76 1gv3A1 ARG 232 H 0.09 0.38 -0.10 -0.55 8.46 8.28 1gv3A1 ARG 232 HA 0.05 0.01 0.49 -0.75 4.34 4.13 1gv3A1 ARG 232 HB2 0.09 0.18 0.19 -0.04 1.90 2.32 1gv3A1 ARG 232 HB3 0.07 -0.03 0.07 -0.04 1.80 1.87 1gv3A1 ARG 232 HG2 0.05 -0.06 0.06 -0.04 1.67 1.69 1gv3A1 ARG 232 HG3 0.07 0.16 0.16 -0.04 1.67 2.02 1gv3A1 ARG 232 HD2 0.08 0.02 0.05 -0.04 3.22 3.33 1gv3A1 ARG 232 HD3 0.06 -0.03 0.03 -0.04 3.22 3.25 1gv3A1 ARG 233 H 0.12 0.44 -0.19 -0.55 8.46 8.28 1gv3A1 ARG 233 HA 0.14 0.06 0.41 -0.75 4.34 4.20 1gv3A1 ARG 233 HB2 0.19 0.05 0.13 -0.04 1.90 2.23 1gv3A1 ARG 233 HB3 0.30 0.07 0.06 -0.04 1.80 2.20 1gv3A1 ARG 233 HG2 0.16 -0.09 -0.00 -0.04 1.67 1.70 1gv3A1 ARG 233 HG3 0.14 0.29 0.08 -0.04 1.67 2.14 1gv3A1 ARG 233 HD2 0.13 -0.14 -0.08 -0.04 3.22 3.09 1gv3A1 ARG 233 HD3 0.18 0.37 0.14 -0.04 3.22 3.87 1gv3A1 THR 234 H 0.10 0.40 -0.14 -0.55 8.28 8.09 1gv3A1 THR 234 HA 0.03 0.05 0.38 -0.75 4.39 4.10 1gv3A1 THR 234 HB 0.05 0.01 0.12 -0.04 4.32 4.47 1gv3A1 THR 234 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.09 1gv3A1 GLN 235 H 0.02 0.36 -0.27 -0.55 8.47 8.03 1gv3A1 GLN 235 HA -0.02 0.01 0.38 -0.75 4.36 3.97 1gv3A1 GLN 235 HB2 0.02 0.12 0.19 -0.04 2.15 2.44 1gv3A1 GLN 235 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.95 1gv3A1 GLN 235 HG2 0.01 -0.08 0.03 -0.04 2.40 2.32 1gv3A1 GLN 235 HG3 0.02 0.13 0.12 -0.04 2.39 2.62 1gv3A1 GLN 235 HE21 0.02 -0.07 -0.04 -0.04 6.97 6.84 1gv3A1 GLN 235 HE22 0.02 -0.10 -0.01 -0.04 7.69 7.56 1gv3A1 ALA 236 H -0.02 0.41 -0.11 -0.55 8.40 8.14 1gv3A1 ALA 236 HA -0.04 -0.06 0.38 -0.75 4.34 3.86 1gv3A1 ALA 236 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1gv3A1 SER 237 H -0.28 0.17 -0.65 -0.55 8.46 7.16 1gv3A1 SER 237 HA -1.03 -0.14 0.12 -0.75 4.49 2.69 1gv3A1 SER 237 HB2 -0.56 -0.08 0.02 -0.04 3.95 3.29 1gv3A1 SER 237 HB3 -0.19 0.33 0.15 -0.04 3.93 4.18