============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. HIS 2 0.900 53.047 28.195 35.729 -99.200 -91.000 TYR 13 0.840 59.267 28.799 28.207 -99.200 -91.000 HIS 20 0.900 47.830 45.148 34.583 -99.200 -91.000 HIS 33 0.900 64.440 36.115 23.793 -99.200 -91.000 TYR 41 0.840 60.050 40.336 12.170 -99.200 -91.000 PHE 42 1.000 59.965 34.199 7.430 -99.200 -91.000 TRP 47 1.040 47.597 27.960 17.711 -99.200 -91.000 TRP6 47 1.020 46.210 26.187 18.506 -99.200 -91.000 TRP 55 1.040 46.832 32.882 14.228 -99.200 -91.000 TRP6 55 1.020 48.557 31.317 14.581 -99.200 -91.000 TRP 71 1.040 46.397 33.686 32.073 -99.200 -91.000 TRP6 71 1.020 47.686 35.646 31.726 -99.200 -91.000 PHE 73 1.000 48.513 31.802 26.153 -99.200 -91.000 PHE 75 1.000 57.034 28.973 18.616 -99.200 -91.000 PHE 79 1.000 51.498 35.916 8.978 -99.200 -91.000 TYR 80 0.840 52.115 26.585 7.790 -99.200 -91.000 TYR 94 0.840 64.214 20.813 15.045 -99.200 -91.000 TYR 95 0.840 62.115 25.363 16.737 -99.200 -91.000 PHE 113 1.000 52.302 3.495 1.577 -99.200 -91.000 TYR 122 0.840 63.844 13.403 2.162 -99.200 -91.000 TYR 131 0.840 69.339 0.727 9.522 -99.200 -91.000 HIS 136 0.900 70.510 -2.292 18.388 -99.200 -91.000 TYR 140 0.840 64.725 2.232 11.879 -99.200 -91.000 PHE 144 1.000 60.942 9.028 15.368 -99.200 -91.000 HIS 162 0.900 67.019 6.028 8.865 -99.200 -91.000 TYR 165 0.840 66.641 9.149 2.536 -99.200 -91.000 PHE 177 1.000 58.792 17.047 6.226 -99.200 -91.000 TYR 187 0.840 54.230 24.989 2.797 -99.200 -91.000 HIS 192 0.900 39.733 30.566 9.051 -99.200 -91.000 TYR 214 0.840 40.319 24.659 -0.815 -99.200 -91.000 PHE 223 1.000 37.908 34.912 -4.357 -99.200 -91.000 TRP 225 1.040 47.227 37.097 0.093 -99.200 -91.000 TRP6 225 1.020 45.167 37.196 1.255 -99.200 -91.000 TYR 233 0.840 34.087 41.978 11.350 -99.200 -91.000 PHE 238 1.000 36.203 37.460 4.467 -99.200 -91.000 PHE 239 1.000 29.752 41.126 2.959 -99.200 -91.000 TYR 250 0.840 31.611 43.387 -15.207 -99.200 -91.000 PHE 256 1.000 33.153 33.642 0.184 -99.200 -91.000 TYR 261 0.840 30.288 38.623 17.371 -99.200 -91.000 TRP 268 1.040 38.461 42.111 8.602 -99.200 -91.000 TRP6 268 1.020 39.145 43.216 10.572 -99.200 -91.000 HIS 274 0.900 47.761 34.176 6.436 -99.200 -91.000 HIS 275 0.900 46.270 42.748 1.430 -99.200 -91.000 PHE 277 1.000 55.180 37.325 7.114 -99.200 -91.000 PHE 278 1.000 52.724 35.316 3.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gg3A1 MET 1 HA -0.36 -0.09 0.21 -0.75 4.52 3.54 1gg3A1 MET 1 HB2 -0.97 -0.03 -0.09 -0.04 2.15 1.02 1gg3A1 MET 1 HB3 -1.47 0.02 -0.11 -0.04 2.03 0.44 1gg3A1 MET 1 HG2 -0.43 -0.06 0.02 -0.04 2.63 2.12 1gg3A1 MET 1 HG3 -0.99 0.00 -0.02 -0.04 2.56 1.51 1gg3A1 MET 1 HE3 -1.33 -0.00 0.00 -0.04 2.10 0.73 1gg3A1 HIS 2 H -0.20 0.07 0.10 -0.55 8.41 7.84 1gg3A1 HIS 2 HA -0.12 0.25 0.87 -0.75 4.63 4.88 1gg3A1 HIS 2 HB2 -0.12 -0.03 0.07 -0.04 3.26 3.14 1gg3A1 HIS 2 HB3 -0.13 -0.06 0.19 -0.04 3.20 3.15 1gg3A1 HIS 2 HD2 -0.05 -0.05 -0.09 -0.04 6.97 6.72 1gg3A1 HIS 2 HE1 -0.08 -0.06 -0.06 -0.04 7.75 7.51 1gg3A1 CYS 3 H -0.22 0.63 0.38 -0.55 8.50 8.75 1gg3A1 CYS 3 HA 0.10 0.27 0.78 -0.75 4.58 4.98 1gg3A1 CYS 3 HB2 -0.01 -0.10 -0.05 -0.04 2.97 2.77 1gg3A1 CYS 3 HB3 0.26 -0.03 -0.09 -0.04 2.97 3.07 1gg3A1 LYS 4 H 0.04 0.53 0.25 -0.55 8.42 8.68 1gg3A1 LYS 4 HA -0.11 0.23 0.93 -0.75 4.32 4.61 1gg3A1 LYS 4 HB2 -0.05 0.06 0.13 -0.04 1.87 1.97 1gg3A1 LYS 4 HB3 -0.04 -0.04 0.08 -0.04 1.79 1.75 1gg3A1 LYS 4 HG2 -0.02 0.01 -0.04 -0.04 1.46 1.37 1gg3A1 LYS 4 HG3 -0.09 0.04 -0.18 -0.04 1.46 1.19 1gg3A1 LYS 4 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.60 1gg3A1 LYS 4 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1gg3A1 LYS 4 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.92 1gg3A1 LYS 4 HE3 0.03 0.00 -0.06 -0.04 2.99 2.92 1gg3A1 VAL 5 H 0.05 0.70 0.17 -0.55 8.24 8.60 1gg3A1 VAL 5 HA 0.11 0.13 0.91 -0.75 4.13 4.54 1gg3A1 VAL 5 HB 0.21 -0.02 0.05 -0.04 2.12 2.33 1gg3A1 VAL 5 HG13 0.11 -0.02 -0.43 -0.04 0.97 0.59 1gg3A1 VAL 5 HG23 0.22 -0.00 -0.23 -0.04 0.95 0.89 1gg3A1 SER 6 H -0.04 0.85 0.34 -0.55 8.46 9.07 1gg3A1 SER 6 HA -0.01 0.10 0.65 -0.75 4.49 4.48 1gg3A1 SER 6 HB2 -0.07 -0.01 0.07 -0.04 3.95 3.90 1gg3A1 SER 6 HB3 -0.15 0.03 0.31 -0.04 3.93 4.08 1gg3A1 LEU 7 H 0.01 0.80 0.47 -0.55 8.37 9.11 1gg3A1 LEU 7 HA 0.02 -0.02 0.51 -0.75 4.35 4.11 1gg3A1 LEU 7 HB2 -0.00 0.07 0.10 -0.04 1.64 1.76 1gg3A1 LEU 7 HB3 -0.07 -0.08 0.06 -0.04 1.64 1.51 1gg3A1 LEU 7 HG 0.02 0.10 0.04 -0.04 1.64 1.76 1gg3A1 LEU 7 HD13 -0.11 0.00 -0.11 -0.04 0.93 0.67 1gg3A1 LEU 7 HD23 -0.24 -0.02 -0.09 -0.04 0.89 0.50 1gg3A1 LEU 8 H 0.06 0.11 0.13 -0.55 8.37 8.12 1gg3A1 LEU 8 HA 0.07 0.15 0.31 -0.75 4.35 4.13 1gg3A1 LEU 8 HB2 0.13 -0.06 0.08 -0.04 1.64 1.74 1gg3A1 LEU 8 HB3 0.11 0.02 0.01 -0.04 1.64 1.74 1gg3A1 LEU 8 HG 0.21 0.22 0.01 -0.04 1.64 2.03 1gg3A1 LEU 8 HD13 0.19 -0.02 -0.12 -0.04 0.93 0.94 1gg3A1 LEU 8 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.91 1gg3A1 ASP 9 H 0.05 -0.02 -0.66 -0.55 8.40 7.23 1gg3A1 ASP 9 HA 0.06 0.29 0.94 -0.75 4.63 5.17 1gg3A1 ASP 9 HB2 0.08 0.06 0.14 -0.04 2.71 2.96 1gg3A1 ASP 9 HB3 0.12 -0.00 -0.05 -0.04 2.70 2.72 1gg3A1 ASP 10 H 0.03 0.33 -0.20 -0.55 8.40 8.01 1gg3A1 ASP 10 HA 0.01 0.03 0.24 -0.75 4.63 4.16 1gg3A1 ASP 10 HB2 0.02 0.16 -0.08 -0.04 2.71 2.76 1gg3A1 ASP 10 HB3 0.01 -0.04 0.16 -0.04 2.70 2.79 1gg3A1 THR 11 H 0.02 0.03 -0.40 -0.55 8.28 7.38 1gg3A1 THR 11 HA 0.02 0.17 0.78 -0.75 4.39 4.60 1gg3A1 THR 11 HB 0.03 -0.14 -0.07 -0.04 4.32 4.10 1gg3A1 THR 11 HG23 0.04 -0.01 -0.24 -0.04 1.22 0.97 1gg3A1 VAL 12 H 0.03 0.20 0.13 -0.55 8.24 8.05 1gg3A1 VAL 12 HA 0.03 0.23 1.03 -0.75 4.13 4.67 1gg3A1 VAL 12 HB 0.02 -0.02 0.08 -0.04 2.12 2.15 1gg3A1 VAL 12 HG13 0.00 -0.00 -0.32 -0.04 0.97 0.61 1gg3A1 VAL 12 HG23 0.00 0.01 -0.14 -0.04 0.95 0.77 1gg3A1 TYR 13 H 0.13 0.71 0.35 -0.55 8.29 8.93 1gg3A1 TYR 13 HA -0.01 0.14 0.81 -0.75 4.56 4.74 1gg3A1 TYR 13 HB2 -0.05 0.01 0.02 -0.04 3.06 2.99 1gg3A1 TYR 13 HB3 -0.04 -0.03 0.12 -0.04 2.98 2.99 1gg3A1 TYR 13 HD2 -0.02 -0.04 -0.06 -0.04 7.15 6.98 1gg3A1 TYR 13 HE2 -0.01 -0.02 -0.11 -0.04 6.85 6.66 1gg3A1 GLU 14 H -0.37 0.23 0.19 -0.55 8.60 8.10 1gg3A1 GLU 14 HA -0.32 0.32 1.03 -0.75 4.29 4.57 1gg3A1 GLU 14 HB2 -0.06 -0.04 0.08 -0.04 2.09 2.02 1gg3A1 GLU 14 HB3 -0.01 0.04 0.07 -0.04 1.99 2.06 1gg3A1 GLU 14 HG2 -0.10 0.09 -0.02 -0.04 2.34 2.27 1gg3A1 GLU 14 HG3 -0.04 -0.05 -0.50 -0.04 2.34 1.70 1gg3A1 CYS 15 H -0.36 0.56 0.31 -0.55 8.50 8.46 1gg3A1 CYS 15 HA -0.17 0.12 0.50 -0.75 4.58 4.28 1gg3A1 CYS 15 HB2 -0.08 -0.09 0.14 -0.04 2.97 2.91 1gg3A1 CYS 15 HB3 -0.47 0.14 -0.11 -0.04 2.97 2.49 1gg3A1 VAL 16 H -0.04 0.22 0.15 -0.55 8.24 8.03 1gg3A1 VAL 16 HA -0.05 0.41 1.10 -0.75 4.13 4.84 1gg3A1 VAL 16 HB -0.01 -0.09 0.05 -0.04 2.12 2.03 1gg3A1 VAL 16 HG13 -0.04 0.04 -0.19 -0.04 0.97 0.74 1gg3A1 VAL 16 HG23 0.05 -0.01 -0.30 -0.04 0.95 0.64 1gg3A1 VAL 17 H -0.04 0.47 0.24 -0.55 8.24 8.36 1gg3A1 VAL 17 HA 0.02 0.12 0.86 -0.75 4.13 4.38 1gg3A1 VAL 17 HB 0.10 -0.03 0.08 -0.04 2.12 2.23 1gg3A1 VAL 17 HG13 0.07 -0.03 -0.15 -0.04 0.97 0.82 1gg3A1 VAL 17 HG23 0.18 0.01 -0.08 -0.04 0.95 1.01 1gg3A1 GLU 18 H 0.03 0.05 0.13 -0.55 8.60 8.26 1gg3A1 GLU 18 HA -0.04 0.17 0.52 -0.75 4.29 4.19 1gg3A1 GLU 18 HB2 0.01 -0.01 0.09 -0.04 2.09 2.13 1gg3A1 GLU 18 HB3 0.02 0.07 0.10 -0.04 1.99 2.13 1gg3A1 GLU 18 HG2 0.06 -0.00 0.02 -0.04 2.34 2.38 1gg3A1 GLU 18 HG3 0.07 -0.21 -0.35 -0.04 2.34 1.81 1gg3A1 LYS 19 H -0.11 0.15 0.16 -0.55 8.42 8.07 1gg3A1 LYS 19 HA -0.06 0.15 0.33 -0.75 4.32 3.99 1gg3A1 LYS 19 HB2 -0.16 0.00 0.08 -0.04 1.87 1.75 1gg3A1 LYS 19 HB3 -0.16 0.08 0.15 -0.04 1.79 1.81 1gg3A1 LYS 19 HG2 -0.25 -0.05 0.11 -0.04 1.46 1.24 1gg3A1 LYS 19 HG3 -0.96 -0.01 -0.06 -0.04 1.46 0.39 1gg3A1 LYS 19 HD2 -0.12 0.04 0.04 -0.04 1.69 1.60 1gg3A1 LYS 19 HD3 -0.14 -0.00 0.01 -0.04 1.68 1.51 1gg3A1 LYS 19 HE2 -0.20 -0.02 -0.04 -0.04 2.99 2.68 1gg3A1 LYS 19 HE3 -0.10 0.01 -0.00 -0.04 2.99 2.87 1gg3A1 HIS 20 H -0.06 0.05 -0.35 -0.55 8.41 7.50 1gg3A1 HIS 20 HA 0.12 0.17 0.76 -0.75 4.63 4.93 1gg3A1 HIS 20 HB2 0.05 -0.00 0.04 -0.04 3.26 3.31 1gg3A1 HIS 20 HB3 0.06 0.00 0.15 -0.04 3.20 3.37 1gg3A1 HIS 20 HD2 0.04 0.01 -0.01 -0.04 6.97 6.96 1gg3A1 HIS 20 HE1 0.05 0.03 -0.05 -0.04 7.75 7.73 1gg3A1 ALA 21 H 0.18 0.48 -0.45 -0.55 8.40 8.06 1gg3A1 ALA 21 HA 0.10 -0.02 0.46 -0.75 4.34 4.12 1gg3A1 ALA 21 HB3 0.15 -0.01 0.06 -0.04 1.41 1.57 1gg3A1 LYS 22 H 0.06 0.08 0.16 -0.55 8.42 8.16 1gg3A1 LYS 22 HA 0.03 -0.03 0.06 -0.75 4.32 3.63 1gg3A1 LYS 22 HB2 0.03 0.00 0.08 -0.04 1.87 1.94 1gg3A1 LYS 22 HB3 0.01 0.00 -0.10 -0.04 1.79 1.66 1gg3A1 LYS 22 HG2 0.00 0.05 -0.03 -0.04 1.46 1.44 1gg3A1 LYS 22 HG3 0.00 -0.18 -0.30 -0.04 1.46 0.94 1gg3A1 LYS 22 HD2 0.02 0.02 -0.12 -0.04 1.69 1.56 1gg3A1 LYS 22 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1gg3A1 LYS 22 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1gg3A1 LYS 22 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 1gg3A1 GLY 23 H -0.01 0.07 -0.36 -0.55 8.43 7.59 1gg3A1 GLY 23 HA2 -0.08 0.04 0.19 -0.51 4.01 3.65 1gg3A1 GLY 23 HA3 -0.05 0.34 0.38 -0.51 4.01 4.17 1gg3A1 GLN 24 H -0.11 0.28 -0.08 -0.55 8.47 8.02 1gg3A1 GLN 24 HA -0.13 -0.10 0.35 -0.75 4.36 3.73 1gg3A1 GLN 24 HB2 -0.07 -0.03 0.04 -0.04 2.15 2.05 1gg3A1 GLN 24 HB3 -0.10 0.09 0.09 -0.04 2.02 2.06 1gg3A1 GLN 24 HG2 -0.06 -0.04 -0.16 -0.04 2.40 2.09 1gg3A1 GLN 24 HG3 -0.07 0.04 -0.11 -0.04 2.39 2.21 1gg3A1 GLN 24 HE21 -0.18 0.09 0.07 -0.04 6.97 6.91 1gg3A1 GLN 24 HE22 -0.11 -0.16 0.07 -0.04 7.69 7.45 1gg3A1 ASP 25 H -0.05 0.11 -0.81 -0.55 8.40 7.11 1gg3A1 ASP 25 HA -0.03 -0.00 0.24 -0.75 4.63 4.08 1gg3A1 ASP 25 HB2 -0.03 0.30 0.11 -0.04 2.71 3.05 1gg3A1 ASP 25 HB3 -0.01 -0.03 -0.12 -0.04 2.70 2.50 1gg3A1 LEU 26 H -0.03 0.66 -0.58 -0.55 8.37 7.88 1gg3A1 LEU 26 HA -0.02 0.17 0.92 -0.75 4.35 4.68 1gg3A1 LEU 26 HB2 0.02 0.08 0.05 -0.04 1.64 1.75 1gg3A1 LEU 26 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 1gg3A1 LEU 26 HG 0.01 0.03 -0.17 -0.04 1.64 1.46 1gg3A1 LEU 26 HD13 0.04 -0.03 0.06 -0.04 0.93 0.96 1gg3A1 LEU 26 HD23 0.01 0.07 -0.20 -0.04 0.89 0.73 1gg3A1 LEU 27 H -0.03 0.26 -0.04 -0.55 8.37 8.01 1gg3A1 LEU 27 HA 0.02 0.08 0.30 -0.75 4.35 4.00 1gg3A1 LEU 27 HB2 -0.07 0.07 -0.03 -0.04 1.64 1.57 1gg3A1 LEU 27 HB3 -0.15 -0.06 -0.07 -0.04 1.64 1.32 1gg3A1 LEU 27 HG 0.07 0.03 -0.11 -0.04 1.64 1.59 1gg3A1 LEU 27 HD13 -0.25 0.00 -0.20 -0.04 0.93 0.44 1gg3A1 LEU 27 HD23 0.08 -0.01 -0.16 -0.04 0.89 0.76 1gg3A1 LYS 28 H -0.06 0.22 0.11 -0.55 8.42 8.14 1gg3A1 LYS 28 HA 0.02 0.02 0.37 -0.75 4.32 3.97 1gg3A1 LYS 28 HB2 -0.05 -0.18 0.07 -0.04 1.87 1.67 1gg3A1 LYS 28 HB3 -0.04 0.12 -0.20 -0.04 1.79 1.63 1gg3A1 LYS 28 HG2 0.06 0.02 -0.25 -0.04 1.46 1.25 1gg3A1 LYS 28 HG3 0.05 -0.06 -0.10 -0.04 1.46 1.31 1gg3A1 LYS 28 HD2 -0.12 0.17 -0.18 -0.04 1.69 1.52 1gg3A1 LYS 28 HD3 -0.09 -0.15 0.01 -0.04 1.68 1.41 1gg3A1 LYS 28 HE2 -0.02 0.01 -0.24 -0.04 2.99 2.70 1gg3A1 LYS 28 HE3 -0.09 0.12 -0.11 -0.04 2.99 2.86 1gg3A1 ARG 29 H -0.06 0.43 -0.40 -0.55 8.46 7.88 1gg3A1 ARG 29 HA -0.12 -0.01 0.32 -0.75 4.34 3.78 1gg3A1 ARG 29 HB2 -0.05 0.13 0.08 -0.04 1.90 2.02 1gg3A1 ARG 29 HB3 -0.09 0.10 0.07 -0.04 1.80 1.83 1gg3A1 ARG 29 HG2 -0.04 0.01 0.04 -0.04 1.67 1.65 1gg3A1 ARG 29 HG3 -0.25 -0.04 -0.05 -0.04 1.67 1.29 1gg3A1 ARG 29 HD2 -0.06 -0.05 0.05 -0.04 3.22 3.12 1gg3A1 ARG 29 HD3 0.00 0.01 0.03 -0.04 3.22 3.23 1gg3A1 VAL 30 H -0.09 0.41 -0.65 -0.55 8.24 7.37 1gg3A1 VAL 30 HA -0.21 -0.00 0.38 -0.75 4.13 3.55 1gg3A1 VAL 30 HB 0.03 0.20 0.20 -0.04 2.12 2.51 1gg3A1 VAL 30 HG13 0.19 -0.04 -0.19 -0.04 0.97 0.89 1gg3A1 VAL 30 HG23 0.02 0.02 -0.02 -0.04 0.95 0.94 1gg3A1 CYS 31 H -0.05 0.54 -0.02 -0.55 8.50 8.42 1gg3A1 CYS 31 HA -0.36 -0.03 0.31 -0.75 4.58 3.74 1gg3A1 CYS 31 HB2 0.01 0.08 0.08 -0.04 2.97 3.10 1gg3A1 CYS 31 HB3 -0.00 0.04 -0.02 -0.04 2.97 2.95 1gg3A1 GLU 32 H -0.12 0.70 -0.30 -0.55 8.60 8.33 1gg3A1 GLU 32 HA -0.10 -0.05 0.25 -0.75 4.29 3.63 1gg3A1 GLU 32 HB2 -0.12 0.14 0.11 -0.04 2.09 2.18 1gg3A1 GLU 32 HB3 0.02 0.02 -0.08 -0.04 1.99 1.91 1gg3A1 GLU 32 HG2 -0.05 0.20 -0.08 -0.04 2.34 2.37 1gg3A1 GLU 32 HG3 -0.00 -0.06 -0.09 -0.04 2.34 2.14 1gg3A1 HIS 33 H -0.18 0.43 -0.15 -0.55 8.41 7.96 1gg3A1 HIS 33 HA -0.05 -0.01 0.34 -0.75 4.63 4.16 1gg3A1 HIS 33 HB2 -0.06 0.21 0.19 -0.04 3.26 3.57 1gg3A1 HIS 33 HB3 -0.04 -0.05 0.01 -0.04 3.20 3.08 1gg3A1 HIS 33 HD2 0.00 -0.04 0.02 -0.04 6.97 6.91 1gg3A1 HIS 33 HE1 -0.00 -0.05 0.02 -0.04 7.75 7.67 1gg3A1 LEU 34 H -0.14 0.40 -0.10 -0.55 8.37 7.98 1gg3A1 LEU 34 HA -0.09 -0.01 0.31 -0.75 4.35 3.80 1gg3A1 LEU 34 HB2 -0.63 0.03 0.10 -0.04 1.64 1.10 1gg3A1 LEU 34 HB3 -0.50 0.04 -0.03 -0.04 1.64 1.11 1gg3A1 LEU 34 HG -0.80 -0.03 0.01 -0.04 1.64 0.77 1gg3A1 LEU 34 HD13 -0.17 -0.01 -0.06 -0.04 0.93 0.66 1gg3A1 LEU 34 HD23 -0.01 -0.00 0.07 -0.04 0.89 0.91 1gg3A1 ASN 35 H -0.21 0.47 -0.44 -0.55 8.53 7.81 1gg3A1 ASN 35 HA -0.03 0.07 0.60 -0.75 4.76 4.64 1gg3A1 ASN 35 HB2 -0.35 0.14 0.06 -0.04 2.88 2.69 1gg3A1 ASN 35 HB3 -0.20 -0.12 0.06 -0.04 2.79 2.49 1gg3A1 ASN 35 HD21 -0.98 -0.12 -0.07 -0.04 7.03 5.82 1gg3A1 ASN 35 HD22 -1.21 0.03 -0.11 -0.04 7.74 6.40 1gg3A1 LEU 36 H -0.02 0.81 -0.12 -0.55 8.37 8.49 1gg3A1 LEU 36 HA 0.02 0.01 0.30 -0.75 4.35 3.93 1gg3A1 LEU 36 HB2 0.00 0.06 -0.26 -0.04 1.64 1.40 1gg3A1 LEU 36 HB3 0.03 0.05 0.05 -0.04 1.64 1.73 1gg3A1 LEU 36 HG -0.01 -0.02 0.01 -0.04 1.64 1.57 1gg3A1 LEU 36 HD13 -0.00 -0.04 0.09 -0.04 0.93 0.94 1gg3A1 LEU 36 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 1gg3A1 LEU 37 H 0.03 0.38 -0.35 -0.55 8.37 7.89 1gg3A1 LEU 37 HA 0.13 -0.02 0.52 -0.75 4.35 4.23 1gg3A1 LEU 37 HB2 0.03 0.08 -0.06 -0.04 1.64 1.65 1gg3A1 LEU 37 HB3 0.11 -0.05 -0.32 -0.04 1.64 1.34 1gg3A1 LEU 37 HG 0.30 0.14 -0.18 -0.04 1.64 1.86 1gg3A1 LEU 37 HD13 0.06 0.02 -0.12 -0.04 0.93 0.84 1gg3A1 LEU 37 HD23 0.32 -0.02 -0.13 -0.04 0.89 1.02 1gg3A1 GLU 38 H 0.07 -0.05 0.12 -0.55 8.60 8.20 1gg3A1 GLU 38 HA 0.02 0.26 0.77 -0.75 4.29 4.58 1gg3A1 GLU 38 HB2 0.03 0.03 0.06 -0.04 2.09 2.16 1gg3A1 GLU 38 HB3 0.02 -0.06 0.01 -0.04 1.99 1.92 1gg3A1 GLU 38 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.28 1gg3A1 GLU 38 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 1gg3A1 GLU 39 H 0.08 -0.05 0.05 -0.55 8.60 8.14 1gg3A1 GLU 39 HA -0.06 0.14 0.56 -0.75 4.29 4.18 1gg3A1 GLU 39 HB2 0.24 0.00 0.20 -0.04 2.09 2.49 1gg3A1 GLU 39 HB3 0.46 0.06 0.12 -0.04 1.99 2.58 1gg3A1 GLU 39 HG2 0.09 0.12 0.01 -0.04 2.34 2.52 1gg3A1 GLU 39 HG3 0.09 -0.11 0.12 -0.04 2.34 2.40 1gg3A1 ASP 40 H -0.14 0.44 -0.09 -0.55 8.40 8.06 1gg3A1 ASP 40 HA 0.05 0.03 0.17 -0.75 4.63 4.13 1gg3A1 ASP 40 HB2 -0.05 -0.14 0.12 -0.04 2.71 2.60 1gg3A1 ASP 40 HB3 0.06 0.05 -0.12 -0.04 2.70 2.65 1gg3A1 TYR 41 H -0.08 0.01 -0.03 -0.55 8.29 7.64 1gg3A1 TYR 41 HA -0.13 0.03 0.30 -0.75 4.56 4.01 1gg3A1 TYR 41 HB2 -0.29 -0.12 0.01 -0.04 3.06 2.62 1gg3A1 TYR 41 HB3 -0.01 0.07 -0.03 -0.04 2.98 2.97 1gg3A1 TYR 41 HD2 -0.11 0.00 0.03 -0.04 7.15 7.03 1gg3A1 TYR 41 HE2 -0.05 0.01 0.02 -0.04 6.85 6.78 1gg3A1 PHE 42 H -0.05 -0.09 -0.37 -0.55 8.34 7.28 1gg3A1 PHE 42 HA -0.01 0.05 0.26 -0.75 4.62 4.16 1gg3A1 PHE 42 HB2 0.06 0.06 0.01 -0.04 3.15 3.24 1gg3A1 PHE 42 HB3 0.07 -0.07 0.13 -0.04 3.06 3.14 1gg3A1 PHE 42 HD2 0.22 0.05 0.03 -0.04 7.28 7.54 1gg3A1 PHE 42 HE2 0.14 -0.01 0.01 -0.04 7.38 7.48 1gg3A1 PHE 42 HZ 0.08 0.03 -0.01 -0.04 7.32 7.38 1gg3A1 GLY 43 H 0.20 0.47 0.16 -0.55 8.43 8.71 1gg3A1 GLY 43 HA2 -0.24 -1.58 0.50 -0.51 4.01 2.19 1gg3A1 GLY 43 HA3 -0.17 0.07 0.30 -0.51 4.01 3.70 1gg3A1 LEU 44 H -0.10 -0.11 -0.18 -0.55 8.37 7.43 1gg3A1 LEU 44 HA -0.59 0.17 0.47 -0.75 4.35 3.64 1gg3A1 LEU 44 HB2 0.00 0.39 0.09 -0.04 1.64 2.09 1gg3A1 LEU 44 HB3 0.01 -0.12 0.00 -0.04 1.64 1.49 1gg3A1 LEU 44 HG 0.31 -0.06 -0.07 -0.04 1.64 1.78 1gg3A1 LEU 44 HD13 -0.01 -0.06 -0.14 -0.04 0.93 0.68 1gg3A1 LEU 44 HD23 0.16 -0.00 -0.08 -0.04 0.89 0.93 1gg3A1 ALA 45 H -0.59 0.53 0.41 -0.55 8.40 8.20 1gg3A1 ALA 45 HA -0.22 -0.07 0.36 -0.75 4.34 3.66 1gg3A1 ALA 45 HB3 -0.56 0.06 0.09 -0.04 1.41 0.96 1gg3A1 ILE 46 H 0.03 0.09 0.18 -0.55 8.25 8.00 1gg3A1 ILE 46 HA 0.08 0.39 1.31 -0.75 4.18 5.21 1gg3A1 ILE 46 HB -0.02 0.02 -0.05 -0.04 1.89 1.80 1gg3A1 ILE 46 HG12 -0.03 -0.05 0.04 -0.04 1.49 1.42 1gg3A1 ILE 46 HG13 -0.09 -0.03 0.04 -0.04 1.21 1.09 1gg3A1 ILE 46 HG23 0.09 0.02 -0.33 -0.04 0.93 0.67 1gg3A1 ILE 46 HD13 -0.14 -0.03 -0.15 -0.04 0.88 0.52 1gg3A1 TRP 47 H -0.13 0.54 0.39 -0.55 7.97 8.22 1gg3A1 TRP 47 HA 0.05 0.05 0.81 -0.75 4.62 4.77 1gg3A1 TRP 47 HB2 -0.36 0.06 -0.06 -0.04 3.23 2.82 1gg3A1 TRP 47 HB3 -0.48 -0.02 -0.32 -0.04 3.23 2.37 1gg3A1 TRP 47 HD1 -0.51 0.02 -0.30 -0.04 7.22 6.39 1gg3A1 TRP 47 HE1 -0.17 0.03 -0.20 -0.04 10.20 9.82 1gg3A1 TRP 47 HE3 -0.17 0.18 -0.98 -0.04 7.59 6.59 1gg3A1 TRP 47 HZ2 -0.10 0.05 -0.15 -0.04 7.44 7.20 1gg3A1 TRP 47 HZ3 -0.12 -0.14 -0.42 -0.04 7.13 6.40 1gg3A1 TRP 47 HH2 -0.09 0.01 -0.20 -0.04 7.19 6.87 1gg3A1 ASP 48 H 0.35 0.42 0.25 -0.55 8.40 8.86 1gg3A1 ASP 48 HA 0.07 0.10 0.96 -0.75 4.63 5.01 1gg3A1 ASP 48 HB2 0.00 0.05 0.06 -0.04 2.71 2.78 1gg3A1 ASP 48 HB3 -0.03 0.16 0.14 -0.04 2.70 2.92 1gg3A1 ASN 49 H 0.11 0.09 0.03 -0.55 8.53 8.22 1gg3A1 ASN 49 HA 0.62 0.11 0.18 -0.75 4.76 4.91 1gg3A1 ASN 49 HB2 0.15 -0.32 0.14 -0.04 2.88 2.81 1gg3A1 ASN 49 HB3 0.25 0.04 0.00 -0.04 2.79 3.04 1gg3A1 ASN 49 HD21 -0.01 0.03 -0.05 -0.04 7.03 6.96 1gg3A1 ASN 49 HD22 0.03 -0.08 -0.05 -0.04 7.74 7.61 1gg3A1 ALA 50 H 0.08 -0.04 0.04 -0.55 8.40 7.94 1gg3A1 ALA 50 HA -0.01 -0.02 0.30 -0.75 4.34 3.86 1gg3A1 ALA 50 HB3 -0.04 0.05 0.27 -0.04 1.41 1.65 1gg3A1 THR 51 H -0.01 0.04 0.08 -0.55 8.28 7.85 1gg3A1 THR 51 HA -0.04 0.01 0.40 -0.75 4.39 4.00 1gg3A1 THR 51 HB -0.09 0.32 0.48 -0.04 4.32 4.99 1gg3A1 THR 51 HG23 -0.08 -0.01 -0.10 -0.04 1.22 0.99 1gg3A1 SER 52 H -0.18 0.64 -0.20 -0.55 8.46 8.18 1gg3A1 SER 52 HA -0.34 0.09 0.63 -0.75 4.49 4.11 1gg3A1 SER 52 HB2 -0.26 -0.00 0.04 -0.04 3.95 3.68 1gg3A1 SER 52 HB3 -0.38 0.00 0.05 -0.04 3.93 3.56 1gg3A1 LYS 53 H -0.82 0.07 0.01 -0.55 8.42 7.13 1gg3A1 LYS 53 HA -1.05 0.23 0.20 -0.75 4.32 2.94 1gg3A1 LYS 53 HB2 -1.99 -0.12 -0.06 -0.04 1.87 -0.34 1gg3A1 LYS 53 HB3 -3.38 0.02 -0.07 -0.04 1.79 -1.68 1gg3A1 LYS 53 HG2 -0.89 -0.02 0.03 -0.04 1.46 0.54 1gg3A1 LYS 53 HG3 -0.89 0.00 -0.13 -0.04 1.46 0.40 1gg3A1 LYS 53 HD2 -1.74 -0.02 -0.13 -0.04 1.69 -0.24 1gg3A1 LYS 53 HD3 -1.05 0.02 -0.10 -0.04 1.68 0.51 1gg3A1 LYS 53 HE2 -0.23 0.02 -0.04 -0.04 2.99 2.69 1gg3A1 LYS 53 HE3 -0.20 -0.03 -0.07 -0.04 2.99 2.65 1gg3A1 THR 54 H -0.68 0.12 -0.07 -0.55 8.28 7.11 1gg3A1 THR 54 HA -0.30 0.03 0.45 -0.75 4.39 3.82 1gg3A1 THR 54 HB -0.06 -0.05 0.13 -0.04 4.32 4.31 1gg3A1 THR 54 HG23 -0.06 -0.00 0.01 -0.04 1.22 1.12 1gg3A1 TRP 55 H -0.21 0.13 0.03 -0.55 7.97 7.38 1gg3A1 TRP 55 HA 0.10 0.05 0.45 -0.75 4.62 4.47 1gg3A1 TRP 55 HB2 -0.07 -0.04 0.03 -0.04 3.23 3.10 1gg3A1 TRP 55 HB3 -0.08 0.10 -0.03 -0.04 3.23 3.18 1gg3A1 TRP 55 HD1 -0.09 -0.01 -0.03 -0.04 7.22 7.05 1gg3A1 TRP 55 HE1 -0.06 0.03 -0.07 -0.04 10.20 10.06 1gg3A1 TRP 55 HE3 0.06 0.14 -0.33 -0.04 7.59 7.42 1gg3A1 TRP 55 HZ2 -0.05 0.07 -0.04 -0.04 7.44 7.38 1gg3A1 TRP 55 HZ3 0.18 0.11 -0.50 -0.04 7.13 6.88 1gg3A1 TRP 55 HH2 0.06 0.12 -0.45 -0.04 7.19 6.88 1gg3A1 LEU 56 H 0.29 0.54 0.49 -0.55 8.37 9.15 1gg3A1 LEU 56 HA 0.08 0.09 0.49 -0.75 4.35 4.24 1gg3A1 LEU 56 HB2 0.04 0.06 0.03 -0.04 1.64 1.72 1gg3A1 LEU 56 HB3 -0.04 -0.17 0.06 -0.04 1.64 1.46 1gg3A1 LEU 56 HG -0.11 0.11 -0.04 -0.04 1.64 1.56 1gg3A1 LEU 56 HD13 -0.50 -0.10 -0.09 -0.04 0.93 0.21 1gg3A1 LEU 56 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.74 1gg3A1 ASP 57 H 0.03 0.17 0.20 -0.55 8.40 8.25 1gg3A1 ASP 57 HA 0.02 0.12 0.49 -0.75 4.63 4.51 1gg3A1 ASP 57 HB2 0.03 0.14 0.15 -0.04 2.71 2.99 1gg3A1 ASP 57 HB3 0.01 -0.05 0.17 -0.04 2.70 2.79 1gg3A1 SER 58 H -0.04 0.28 0.19 -0.55 8.46 8.34 1gg3A1 SER 58 HA -0.05 -0.19 0.33 -0.75 4.49 3.82 1gg3A1 SER 58 HB2 -0.08 0.09 0.09 -0.04 3.95 4.01 1gg3A1 SER 58 HB3 -0.07 0.09 0.06 -0.04 3.93 3.97 1gg3A1 ALA 59 H -0.02 0.09 -0.30 -0.55 8.40 7.63 1gg3A1 ALA 59 HA -0.01 0.27 1.04 -0.75 4.34 4.89 1gg3A1 ALA 59 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1gg3A1 LYS 60 H -0.01 0.30 -0.16 -0.55 8.42 7.99 1gg3A1 LYS 60 HA 0.02 0.21 0.99 -0.75 4.32 4.79 1gg3A1 LYS 60 HB2 0.01 0.04 0.04 -0.04 1.87 1.92 1gg3A1 LYS 60 HB3 0.02 0.02 0.04 -0.04 1.79 1.84 1gg3A1 LYS 60 HG2 0.02 0.09 -0.13 -0.04 1.46 1.39 1gg3A1 LYS 60 HG3 0.02 -0.16 -0.21 -0.04 1.46 1.07 1gg3A1 LYS 60 HD2 0.03 0.00 -0.02 -0.04 1.69 1.67 1gg3A1 LYS 60 HD3 0.04 0.02 -0.03 -0.04 1.68 1.67 1gg3A1 LYS 60 HE2 0.05 0.03 -0.04 -0.04 2.99 2.99 1gg3A1 LYS 60 HE3 0.04 -0.05 -0.05 -0.04 2.99 2.90 1gg3A1 GLU 61 H 0.03 0.14 0.10 -0.55 8.60 8.32 1gg3A1 GLU 61 HA 0.05 0.22 0.20 -0.75 4.29 4.00 1gg3A1 GLU 61 HB2 0.06 -0.13 -0.00 -0.04 2.09 1.98 1gg3A1 GLU 61 HB3 0.12 0.03 -0.03 -0.04 1.99 2.07 1gg3A1 GLU 61 HG2 0.09 0.14 -0.06 -0.04 2.34 2.48 1gg3A1 GLU 61 HG3 0.05 -0.04 0.09 -0.04 2.34 2.40 1gg3A1 ILE 62 H 0.01 0.73 0.13 -0.55 8.25 8.58 1gg3A1 ILE 62 HA -0.17 0.06 0.40 -0.75 4.18 3.71 1gg3A1 ILE 62 HB -0.21 0.05 0.00 -0.04 1.89 1.69 1gg3A1 ILE 62 HG12 -0.18 -0.15 -0.13 -0.04 1.49 0.99 1gg3A1 ILE 62 HG13 -0.03 0.28 -0.35 -0.04 1.21 1.08 1gg3A1 ILE 62 HG23 -0.65 -0.00 -0.17 -0.04 0.93 0.06 1gg3A1 ILE 62 HD13 0.01 -0.04 -0.16 -0.04 0.88 0.66 1gg3A1 LYS 63 H -0.00 0.13 -0.19 -0.55 8.42 7.80 1gg3A1 LYS 63 HA -0.20 0.10 0.25 -0.75 4.32 3.72 1gg3A1 LYS 63 HB2 0.30 0.16 0.12 -0.04 1.87 2.41 1gg3A1 LYS 63 HB3 0.13 -0.08 0.02 -0.04 1.79 1.82 1gg3A1 LYS 63 HG2 0.14 -0.01 -0.23 -0.04 1.46 1.32 1gg3A1 LYS 63 HG3 0.34 0.02 -0.00 -0.04 1.46 1.77 1gg3A1 LYS 63 HD2 0.20 0.05 -0.02 -0.04 1.69 1.88 1gg3A1 LYS 63 HD3 0.15 -0.02 -0.06 -0.04 1.68 1.70 1gg3A1 LYS 63 HE2 0.18 0.02 -0.00 -0.04 2.99 3.14 1gg3A1 LYS 63 HE3 0.12 -0.02 -0.03 -0.04 2.99 3.02 1gg3A1 LYS 64 H 0.00 0.12 -0.26 -0.55 8.42 7.73 1gg3A1 LYS 64 HA 0.02 0.06 0.38 -0.75 4.32 4.02 1gg3A1 LYS 64 HB2 0.01 0.07 -0.02 -0.04 1.87 1.88 1gg3A1 LYS 64 HB3 0.02 0.02 0.00 -0.04 1.79 1.80 1gg3A1 LYS 64 HG2 0.04 0.02 0.00 -0.04 1.46 1.48 1gg3A1 LYS 64 HG3 0.05 -0.08 0.00 -0.04 1.46 1.39 1gg3A1 LYS 64 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 1gg3A1 LYS 64 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 1gg3A1 LYS 64 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1gg3A1 LYS 64 HE3 0.05 -0.03 0.00 -0.04 2.99 2.97 1gg3A1 GLN 65 H -0.08 0.23 -0.37 -0.55 8.47 7.71 1gg3A1 GLN 65 HA -0.02 0.07 0.41 -0.75 4.36 4.07 1gg3A1 GLN 65 HB2 -0.06 0.09 0.06 -0.04 2.15 2.20 1gg3A1 GLN 65 HB3 -0.00 -0.03 0.13 -0.04 2.02 2.08 1gg3A1 GLN 65 HG2 -0.01 -0.08 -0.04 -0.04 2.40 2.24 1gg3A1 GLN 65 HG3 -0.05 0.29 0.06 -0.04 2.39 2.65 1gg3A1 GLN 65 HE21 -0.01 0.01 0.27 -0.04 6.97 7.19 1gg3A1 GLN 65 HE22 -0.02 0.30 -0.03 -0.04 7.69 7.90 1gg3A1 VAL 66 H -0.16 0.30 -0.55 -0.55 8.24 7.28 1gg3A1 VAL 66 HA -0.09 0.27 0.96 -0.75 4.13 4.52 1gg3A1 VAL 66 HB -0.24 0.11 0.00 -0.04 2.12 1.95 1gg3A1 VAL 66 HG13 -0.18 -0.03 -0.24 -0.04 0.97 0.48 1gg3A1 VAL 66 HG23 -0.79 0.01 -0.11 -0.04 0.95 0.02 1gg3A1 ARG 67 H -0.03 0.27 -0.20 -0.55 8.46 7.95 1gg3A1 ARG 67 HA 0.03 -0.04 0.46 -0.75 4.34 4.04 1gg3A1 ARG 67 HB2 0.01 0.03 0.13 -0.04 1.90 2.03 1gg3A1 ARG 67 HB3 0.03 -0.05 0.04 -0.04 1.80 1.77 1gg3A1 ARG 67 HG2 0.04 -0.04 0.04 -0.04 1.67 1.67 1gg3A1 ARG 67 HG3 0.01 0.15 0.18 -0.04 1.67 1.97 1gg3A1 ARG 67 HD2 0.04 -0.05 0.02 -0.04 3.22 3.19 1gg3A1 ARG 67 HD3 0.04 -0.10 0.03 -0.04 3.22 3.15 1gg3A1 GLY 68 H 0.04 0.08 0.24 -0.55 8.43 8.24 1gg3A1 GLY 68 HA2 0.03 -0.06 0.33 -0.51 4.01 3.80 1gg3A1 GLY 68 HA3 0.01 0.06 0.48 -0.51 4.01 4.06 1gg3A1 VAL 69 H 0.02 0.43 0.01 -0.55 8.24 8.15 1gg3A1 VAL 69 HA -0.01 0.07 0.61 -0.75 4.13 4.05 1gg3A1 VAL 69 HB -0.06 -0.01 -0.24 -0.04 2.12 1.78 1gg3A1 VAL 69 HG13 -0.10 0.01 -0.10 -0.04 0.97 0.74 1gg3A1 VAL 69 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 1gg3A1 PRO 70 HA 0.17 0.03 0.51 -0.51 4.44 4.64 1gg3A1 PRO 70 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 1gg3A1 PRO 70 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 1gg3A1 PRO 70 HG2 -0.06 0.02 0.08 -0.04 2.03 2.03 1gg3A1 PRO 70 HG3 -0.01 0.04 0.05 -0.04 2.03 2.06 1gg3A1 PRO 70 HD2 -0.02 0.14 0.23 -0.04 3.68 3.98 1gg3A1 PRO 70 HD3 0.01 0.11 0.09 -0.04 3.65 3.81 1gg3A1 TRP 71 H 0.46 0.12 0.12 -0.55 7.97 8.11 1gg3A1 TRP 71 HA -0.32 0.15 0.47 -0.75 4.62 4.17 1gg3A1 TRP 71 HB2 -0.03 0.13 0.18 -0.04 3.23 3.46 1gg3A1 TRP 71 HB3 0.10 -0.09 0.06 -0.04 3.23 3.26 1gg3A1 TRP 71 HD1 -0.02 -0.04 0.07 -0.04 7.22 7.20 1gg3A1 TRP 71 HE1 0.02 0.00 -0.03 -0.04 10.20 10.15 1gg3A1 TRP 71 HE3 0.18 -0.04 -0.17 -0.04 7.59 7.52 1gg3A1 TRP 71 HZ2 0.03 -0.02 -0.03 -0.04 7.44 7.38 1gg3A1 TRP 71 HZ3 0.05 -0.03 -0.12 -0.04 7.13 6.99 1gg3A1 TRP 71 HH2 0.03 0.07 -0.01 -0.04 7.19 7.24 1gg3A1 ASN 72 H -0.53 0.72 0.10 -0.55 8.53 8.27 1gg3A1 ASN 72 HA -0.25 0.23 1.01 -0.75 4.76 4.99 1gg3A1 ASN 72 HB2 -0.21 0.00 0.05 -0.04 2.88 2.68 1gg3A1 ASN 72 HB3 -0.16 0.04 0.06 -0.04 2.79 2.69 1gg3A1 ASN 72 HD21 -0.03 -0.03 -0.08 -0.04 7.03 6.85 1gg3A1 ASN 72 HD22 -0.07 0.00 -0.04 -0.04 7.74 7.59 1gg3A1 PHE 73 H -0.05 0.53 0.36 -0.55 8.34 8.64 1gg3A1 PHE 73 HA -0.15 0.27 0.88 -0.75 4.62 4.87 1gg3A1 PHE 73 HB2 -0.05 -0.10 -0.13 -0.04 3.15 2.84 1gg3A1 PHE 73 HB3 -0.08 -0.05 0.03 -0.04 3.06 2.92 1gg3A1 PHE 73 HD2 -0.00 -0.01 -0.32 -0.04 7.28 6.90 1gg3A1 PHE 73 HE2 0.01 0.03 -0.21 -0.04 7.38 7.17 1gg3A1 PHE 73 HZ -0.37 0.01 -0.18 -0.04 7.32 6.75 1gg3A1 THR 74 H -0.28 0.45 0.40 -0.55 8.28 8.30 1gg3A1 THR 74 HA -0.21 0.17 0.88 -0.75 4.39 4.48 1gg3A1 THR 74 HB -0.55 0.16 0.05 -0.04 4.32 3.93 1gg3A1 THR 74 HG23 -0.59 -0.02 -0.18 -0.04 1.22 0.39 1gg3A1 PHE 75 H 0.02 0.53 0.11 -0.55 8.34 8.45 1gg3A1 PHE 75 HA -0.06 0.06 0.63 -0.75 4.62 4.50 1gg3A1 PHE 75 HB2 -0.09 -0.03 -0.06 -0.04 3.15 2.92 1gg3A1 PHE 75 HB3 -0.11 -0.09 0.12 -0.04 3.06 2.93 1gg3A1 PHE 75 HD2 -0.13 -0.07 -0.17 -0.04 7.28 6.86 1gg3A1 PHE 75 HE2 -0.21 -0.01 -0.17 -0.04 7.38 6.95 1gg3A1 PHE 75 HZ -0.16 0.02 -0.12 -0.04 7.32 7.02 1gg3A1 ASN 76 H -0.47 0.70 0.34 -0.55 8.53 8.56 1gg3A1 ASN 76 HA -0.03 0.13 0.71 -0.75 4.76 4.81 1gg3A1 ASN 76 HB2 0.64 0.04 -0.22 -0.04 2.88 3.30 1gg3A1 ASN 76 HB3 0.43 0.06 -0.07 -0.04 2.79 3.17 1gg3A1 ASN 76 HD21 0.27 -0.00 -0.12 -0.04 7.03 7.14 1gg3A1 ASN 76 HD22 0.28 -0.05 -0.01 -0.04 7.74 7.93 1gg3A1 VAL 77 H 0.02 0.21 0.04 -0.55 8.24 7.96 1gg3A1 VAL 77 HA -0.23 -0.03 0.35 -0.75 4.13 3.46 1gg3A1 VAL 77 HB -0.47 0.05 0.07 -0.04 2.12 1.73 1gg3A1 VAL 77 HG13 -0.61 -0.01 -0.22 -0.04 0.97 0.08 1gg3A1 VAL 77 HG23 -0.14 -0.00 -0.08 -0.04 0.95 0.69 1gg3A1 LYS 78 H -0.41 0.34 0.10 -0.55 8.42 7.90 1gg3A1 LYS 78 HA -0.27 0.11 0.67 -0.75 4.32 4.07 1gg3A1 LYS 78 HB2 -1.70 -0.05 -0.13 -0.04 1.87 -0.06 1gg3A1 LYS 78 HB3 -1.24 0.28 0.04 -0.04 1.79 0.83 1gg3A1 LYS 78 HG2 -1.64 -0.02 -0.19 -0.04 1.46 -0.43 1gg3A1 LYS 78 HG3 -3.42 -0.09 -0.06 -0.04 1.46 -2.16 1gg3A1 LYS 78 HD2 -1.41 0.00 -0.05 -0.04 1.69 0.19 1gg3A1 LYS 78 HD3 -1.92 0.07 -0.11 -0.04 1.68 -0.32 1gg3A1 LYS 78 HE2 -1.05 -0.00 -0.07 -0.04 2.99 1.82 1gg3A1 LYS 78 HE3 -1.71 -0.08 -0.06 -0.04 2.99 1.10 1gg3A1 PHE 79 H -0.27 -0.06 0.13 -0.55 8.34 7.59 1gg3A1 PHE 79 HA 0.04 0.24 0.83 -0.75 4.62 4.97 1gg3A1 PHE 79 HB2 -0.61 -0.07 0.08 -0.04 3.15 2.52 1gg3A1 PHE 79 HB3 -0.35 0.05 -0.03 -0.04 3.06 2.70 1gg3A1 PHE 79 HD2 -1.25 0.09 -0.11 -0.04 7.28 5.97 1gg3A1 PHE 79 HE2 -0.81 -0.02 -0.14 -0.04 7.38 6.37 1gg3A1 PHE 79 HZ -0.45 -0.05 -0.21 -0.04 7.32 6.57 1gg3A1 TYR 80 H 0.75 0.23 -0.08 -0.55 8.29 8.64 1gg3A1 TYR 80 HA 0.14 -0.01 0.38 -0.75 4.56 4.32 1gg3A1 TYR 80 HB2 -0.10 0.04 0.07 -0.04 3.06 3.04 1gg3A1 TYR 80 HB3 -0.34 0.14 -0.08 -0.04 2.98 2.66 1gg3A1 TYR 80 HD2 -0.18 0.04 -0.10 -0.04 7.15 6.87 1gg3A1 TYR 80 HE2 0.05 0.08 -0.11 -0.04 6.85 6.83 1gg3A1 PRO 81 HA 0.45 0.15 0.44 -0.51 4.44 4.97 1gg3A1 PRO 81 HB2 0.05 0.01 -0.21 -0.04 2.28 2.09 1gg3A1 PRO 81 HB3 -0.13 0.01 0.06 -0.04 2.02 1.92 1gg3A1 PRO 81 HG2 0.21 0.04 -0.06 -0.04 2.03 2.17 1gg3A1 PRO 81 HG3 -0.04 -0.02 0.03 -0.04 2.03 1.96 1gg3A1 PRO 81 HD2 0.23 0.06 0.16 -0.04 3.68 4.09 1gg3A1 PRO 81 HD3 0.09 0.07 0.22 -0.04 3.65 3.98 1gg3A1 PRO 82 HA 0.25 0.16 0.43 -0.51 4.44 4.77 1gg3A1 PRO 82 HB2 0.11 -0.03 0.02 -0.04 2.28 2.34 1gg3A1 PRO 82 HB3 0.09 0.05 0.05 -0.04 2.02 2.17 1gg3A1 PRO 82 HG2 0.17 0.03 0.06 -0.04 2.03 2.25 1gg3A1 PRO 82 HG3 0.07 0.07 0.06 -0.04 2.03 2.19 1gg3A1 PRO 82 HD2 0.24 0.01 0.16 -0.04 3.68 4.06 1gg3A1 PRO 82 HD3 0.47 0.18 0.22 -0.04 3.65 4.47 1gg3A1 ASP 83 H 0.11 0.14 -0.12 -0.55 8.40 7.99 1gg3A1 ASP 83 HA 0.01 0.28 0.83 -0.75 4.63 4.99 1gg3A1 ASP 83 HB2 0.03 0.09 -0.05 -0.04 2.71 2.73 1gg3A1 ASP 83 HB3 0.04 -0.02 0.13 -0.04 2.70 2.82 1gg3A1 PRO 84 HA -0.02 0.05 0.45 -0.51 4.44 4.41 1gg3A1 PRO 84 HB2 0.02 0.00 -0.06 -0.04 2.28 2.20 1gg3A1 PRO 84 HB3 0.08 0.04 0.04 -0.04 2.02 2.14 1gg3A1 PRO 84 HG2 -0.00 -0.03 -0.04 -0.04 2.03 1.91 1gg3A1 PRO 84 HG3 0.04 0.10 -0.01 -0.04 2.03 2.12 1gg3A1 PRO 84 HD2 -0.04 0.23 0.08 -0.04 3.68 3.91 1gg3A1 PRO 84 HD3 0.09 0.35 -0.32 -0.04 3.65 3.73 1gg3A1 ALA 85 H -0.01 0.16 -0.23 -0.55 8.40 7.78 1gg3A1 ALA 85 HA -0.01 0.05 0.30 -0.75 4.34 3.92 1gg3A1 ALA 85 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38 1gg3A1 GLN 86 H -0.00 0.24 -0.62 -0.55 8.47 7.54 1gg3A1 GLN 86 HA 0.01 0.07 0.44 -0.75 4.36 4.13 1gg3A1 GLN 86 HB2 0.02 -0.04 0.06 -0.04 2.15 2.14 1gg3A1 GLN 86 HB3 0.03 0.02 -0.04 -0.04 2.02 1.99 1gg3A1 GLN 86 HG2 0.04 -0.02 0.02 -0.04 2.40 2.39 1gg3A1 GLN 86 HG3 0.04 -0.02 0.05 -0.04 2.39 2.42 1gg3A1 GLN 86 HE21 0.01 -0.02 0.00 -0.04 6.97 6.93 1gg3A1 GLN 86 HE22 0.02 -0.02 0.04 -0.04 7.69 7.70 1gg3A1 LEU 87 H -0.05 0.54 -0.23 -0.55 8.37 8.09 1gg3A1 LEU 87 HA -0.05 -0.04 0.44 -0.75 4.35 3.95 1gg3A1 LEU 87 HB2 -0.07 0.21 0.10 -0.04 1.64 1.84 1gg3A1 LEU 87 HB3 -0.07 -0.19 0.05 -0.04 1.64 1.38 1gg3A1 LEU 87 HG -0.25 0.04 0.11 -0.04 1.64 1.50 1gg3A1 LEU 87 HD13 -0.14 -0.03 -0.03 -0.04 0.93 0.69 1gg3A1 LEU 87 HD23 -0.90 -0.02 0.05 -0.04 0.89 -0.03 1gg3A1 THR 88 H 0.06 0.00 0.19 -0.55 8.28 7.98 1gg3A1 THR 88 HA 0.02 0.24 0.52 -0.75 4.39 4.42 1gg3A1 THR 88 HB 0.05 -0.14 0.15 -0.04 4.32 4.34 1gg3A1 THR 88 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.13 1gg3A1 GLU 89 H 0.03 -0.01 0.07 -0.55 8.60 8.14 1gg3A1 GLU 89 HA 0.01 0.37 1.05 -0.75 4.29 4.96 1gg3A1 GLU 89 HB2 0.04 -0.16 0.10 -0.04 2.09 2.02 1gg3A1 GLU 89 HB3 0.01 -0.10 0.20 -0.04 1.99 2.06 1gg3A1 GLU 89 HG2 0.01 0.15 -0.05 -0.04 2.34 2.41 1gg3A1 GLU 89 HG3 0.03 -0.05 -0.07 -0.04 2.34 2.21 1gg3A1 ASP 90 H -0.01 0.20 0.20 -0.55 8.40 8.24 1gg3A1 ASP 90 HA -0.00 0.21 0.65 -0.75 4.63 4.74 1gg3A1 ASP 90 HB2 -0.03 0.03 0.06 -0.04 2.71 2.73 1gg3A1 ASP 90 HB3 -0.02 0.02 0.06 -0.04 2.70 2.72 1gg3A1 ILE 91 H -0.01 0.10 0.07 -0.55 8.25 7.86 1gg3A1 ILE 91 HA -0.11 0.15 0.40 -0.75 4.18 3.87 1gg3A1 ILE 91 HB 0.08 0.05 -0.10 -0.04 1.89 1.88 1gg3A1 ILE 91 HG12 -0.01 0.01 0.15 -0.04 1.49 1.60 1gg3A1 ILE 91 HG13 0.03 -0.32 0.13 -0.04 1.21 1.00 1gg3A1 ILE 91 HG23 -0.10 0.07 0.04 -0.04 0.93 0.90 1gg3A1 ILE 91 HD13 0.04 0.03 0.11 -0.04 0.88 1.02 1gg3A1 THR 92 H 0.05 0.01 -0.37 -0.55 8.28 7.43 1gg3A1 THR 92 HA 0.19 0.09 0.32 -0.75 4.39 4.24 1gg3A1 THR 92 HB 0.03 0.23 0.01 -0.04 4.32 4.54 1gg3A1 THR 92 HG23 0.06 0.02 -0.01 -0.04 1.22 1.26 1gg3A1 ARG 93 H 0.02 0.21 -0.27 -0.55 8.46 7.86 1gg3A1 ARG 93 HA 0.01 0.04 0.41 -0.75 4.34 4.04 1gg3A1 ARG 93 HB2 0.00 0.06 0.12 -0.04 1.90 2.04 1gg3A1 ARG 93 HB3 -0.01 -0.02 -0.07 -0.04 1.80 1.66 1gg3A1 ARG 93 HG2 -0.00 -0.04 -0.08 -0.04 1.67 1.51 1gg3A1 ARG 93 HG3 -0.01 -0.00 -0.01 -0.04 1.67 1.60 1gg3A1 ARG 93 HD2 -0.01 -0.09 -0.00 -0.04 3.22 3.08 1gg3A1 ARG 93 HD3 -0.01 -0.04 -0.07 -0.04 3.22 3.06 1gg3A1 TYR 94 H 0.04 0.45 -0.43 -0.55 8.29 7.79 1gg3A1 TYR 94 HA -0.14 0.02 0.38 -0.75 4.56 4.06 1gg3A1 TYR 94 HB2 -0.20 -0.04 0.08 -0.04 3.06 2.87 1gg3A1 TYR 94 HB3 -0.41 0.21 0.28 -0.04 2.98 3.01 1gg3A1 TYR 94 HD2 -0.70 -0.00 -0.07 -0.04 7.15 6.34 1gg3A1 TYR 94 HE2 -0.10 0.02 -0.07 -0.04 6.85 6.66 1gg3A1 TYR 95 H -0.02 0.52 -0.07 -0.55 8.29 8.16 1gg3A1 TYR 95 HA -0.16 0.08 0.53 -0.75 4.56 4.26 1gg3A1 TYR 95 HB2 0.09 0.06 0.10 -0.04 3.06 3.27 1gg3A1 TYR 95 HB3 0.12 -0.05 -0.02 -0.04 2.98 2.99 1gg3A1 TYR 95 HD2 0.06 -0.05 -0.09 -0.04 7.15 7.03 1gg3A1 TYR 95 HE2 0.09 0.08 -0.07 -0.04 6.85 6.92 1gg3A1 LEU 96 H 0.05 0.50 -0.19 -0.55 8.37 8.18 1gg3A1 LEU 96 HA 0.00 -0.03 0.37 -0.75 4.35 3.94 1gg3A1 LEU 96 HB2 0.03 0.16 0.16 -0.04 1.64 1.95 1gg3A1 LEU 96 HB3 0.05 0.08 0.02 -0.04 1.64 1.75 1gg3A1 LEU 96 HG -0.01 -0.05 0.04 -0.04 1.64 1.58 1gg3A1 LEU 96 HD13 0.14 0.02 -0.01 -0.04 0.93 1.04 1gg3A1 LEU 96 HD23 0.09 -0.01 0.05 -0.04 0.89 0.97 1gg3A1 CYS 97 H -0.12 0.53 -0.26 -0.55 8.50 8.10 1gg3A1 CYS 97 HA -0.18 0.01 0.46 -0.75 4.58 4.11 1gg3A1 CYS 97 HB2 -0.35 0.15 0.14 -0.04 2.97 2.87 1gg3A1 CYS 97 HB3 -0.62 -0.02 -0.00 -0.04 2.97 2.28 1gg3A1 LEU 98 H -0.24 0.38 -0.25 -0.55 8.37 7.71 1gg3A1 LEU 98 HA -0.13 0.03 0.34 -0.75 4.35 3.85 1gg3A1 LEU 98 HB2 -0.01 0.09 0.24 -0.04 1.64 1.92 1gg3A1 LEU 98 HB3 0.02 0.02 -0.02 -0.04 1.64 1.62 1gg3A1 LEU 98 HG -0.72 0.19 0.06 -0.04 1.64 1.13 1gg3A1 LEU 98 HD13 0.10 -0.04 -0.14 -0.04 0.93 0.82 1gg3A1 LEU 98 HD23 -0.12 0.01 -0.02 -0.04 0.89 0.72 1gg3A1 GLN 99 H 0.02 0.49 -0.22 -0.55 8.47 8.20 1gg3A1 GLN 99 HA 0.08 0.06 0.46 -0.75 4.36 4.21 1gg3A1 GLN 99 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 1gg3A1 GLN 99 HB3 -0.01 0.10 0.19 -0.04 2.02 2.26 1gg3A1 GLN 99 HG2 -0.23 -0.06 0.01 -0.04 2.40 2.08 1gg3A1 GLN 99 HG3 0.17 0.02 -0.21 -0.04 2.39 2.33 1gg3A1 GLN 99 HE21 0.19 0.05 0.01 -0.04 6.97 7.18 1gg3A1 GLN 99 HE22 0.18 -0.08 0.02 -0.04 7.69 7.78 1gg3A1 LEU 100 H 0.13 0.69 0.03 -0.55 8.37 8.68 1gg3A1 LEU 100 HA 0.27 -0.03 0.36 -0.75 4.35 4.20 1gg3A1 LEU 100 HB2 0.35 0.07 0.15 -0.04 1.64 2.18 1gg3A1 LEU 100 HB3 0.40 -0.03 0.03 -0.04 1.64 2.00 1gg3A1 LEU 100 HG 0.28 0.30 0.15 -0.04 1.64 2.33 1gg3A1 LEU 100 HD13 0.54 -0.02 -0.06 -0.04 0.93 1.35 1gg3A1 LEU 100 HD23 0.47 -0.02 -0.01 -0.04 0.89 1.29 1gg3A1 ARG 101 H 0.07 0.74 -0.28 -0.55 8.46 8.44 1gg3A1 ARG 101 HA 0.19 -0.03 0.35 -0.75 4.34 4.10 1gg3A1 ARG 101 HB2 0.01 0.19 0.10 -0.04 1.90 2.16 1gg3A1 ARG 101 HB3 0.06 -0.01 0.02 -0.04 1.80 1.83 1gg3A1 ARG 101 HG2 0.02 -0.08 -0.01 -0.04 1.67 1.56 1gg3A1 ARG 101 HG3 -0.20 0.30 0.06 -0.04 1.67 1.80 1gg3A1 ARG 101 HD2 -0.28 -0.09 -0.10 -0.04 3.22 2.72 1gg3A1 ARG 101 HD3 -0.17 -0.03 -0.23 -0.04 3.22 2.75 1gg3A1 GLN 102 H 0.09 0.37 -0.33 -0.55 8.47 8.06 1gg3A1 GLN 102 HA 0.08 -0.01 0.42 -0.75 4.36 4.09 1gg3A1 GLN 102 HB2 0.09 0.17 0.32 -0.04 2.15 2.69 1gg3A1 GLN 102 HB3 0.12 -0.02 0.17 -0.04 2.02 2.25 1gg3A1 GLN 102 HG2 0.10 -0.06 0.03 -0.04 2.40 2.42 1gg3A1 GLN 102 HG3 0.10 -0.06 -0.01 -0.04 2.39 2.37 1gg3A1 GLN 102 HE21 0.05 -0.06 0.02 -0.04 6.97 6.93 1gg3A1 GLN 102 HE22 0.06 0.04 0.08 -0.04 7.69 7.83 1gg3A1 ASP 103 H 0.15 0.66 -0.01 -0.55 8.40 8.65 1gg3A1 ASP 103 HA 0.09 -0.02 0.28 -0.75 4.63 4.23 1gg3A1 ASP 103 HB2 0.16 0.14 0.13 -0.04 2.71 3.09 1gg3A1 ASP 103 HB3 0.09 -0.06 -0.16 -0.04 2.70 2.52 1gg3A1 ILE 104 H 0.13 0.88 -0.04 -0.55 8.25 8.68 1gg3A1 ILE 104 HA 0.07 -0.01 0.35 -0.75 4.18 3.83 1gg3A1 ILE 104 HB 0.14 0.10 0.12 -0.04 1.89 2.22 1gg3A1 ILE 104 HG12 0.07 0.06 0.04 -0.04 1.49 1.61 1gg3A1 ILE 104 HG13 0.15 0.04 0.02 -0.04 1.21 1.37 1gg3A1 ILE 104 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.74 1gg3A1 ILE 104 HD13 0.15 -0.03 -0.08 -0.04 0.88 0.88 1gg3A1 VAL 105 H 0.08 0.61 -0.25 -0.55 8.24 8.13 1gg3A1 VAL 105 HA 0.05 -0.08 0.24 -0.75 4.13 3.59 1gg3A1 VAL 105 HB 0.06 0.13 0.03 -0.04 2.12 2.30 1gg3A1 VAL 105 HG13 0.04 -0.03 -0.12 -0.04 0.97 0.82 1gg3A1 VAL 105 HG23 0.07 0.07 -0.11 -0.04 0.95 0.94 1gg3A1 ALA 106 H 0.05 0.43 -0.33 -0.55 8.40 8.01 1gg3A1 ALA 106 HA 0.03 0.15 0.81 -0.75 4.34 4.57 1gg3A1 ALA 106 HB3 0.04 -0.01 0.10 -0.04 1.41 1.50 1gg3A1 GLY 107 H 0.03 0.33 -0.47 -0.55 8.43 7.78 1gg3A1 GLY 107 HA2 0.02 -0.00 0.22 -0.51 4.01 3.73 1gg3A1 GLY 107 HA3 0.01 -0.02 0.29 -0.51 4.01 3.78 1gg3A1 ARG 108 H 0.03 0.55 -0.36 -0.55 8.46 8.12 1gg3A1 ARG 108 HA -0.03 0.10 0.60 -0.75 4.34 4.26 1gg3A1 ARG 108 HB2 0.01 0.06 0.04 -0.04 1.90 1.97 1gg3A1 ARG 108 HB3 0.03 -0.10 -0.02 -0.04 1.80 1.68 1gg3A1 ARG 108 HG2 -0.03 0.00 0.06 -0.04 1.67 1.66 1gg3A1 ARG 108 HG3 -0.05 0.01 0.12 -0.04 1.67 1.72 1gg3A1 ARG 108 HD2 0.06 -0.06 -0.02 -0.04 3.22 3.15 1gg3A1 ARG 108 HD3 -0.03 -0.05 0.02 -0.04 3.22 3.12 1gg3A1 LEU 109 H 0.03 0.10 -0.49 -0.55 8.37 7.46 1gg3A1 LEU 109 HA 0.02 0.22 0.59 -0.75 4.35 4.43 1gg3A1 LEU 109 HB2 0.07 -0.09 -0.29 -0.04 1.64 1.28 1gg3A1 LEU 109 HB3 0.07 -0.06 0.04 -0.04 1.64 1.65 1gg3A1 LEU 109 HG 0.07 0.00 -0.21 -0.04 1.64 1.46 1gg3A1 LEU 109 HD13 0.16 -0.02 -0.06 -0.04 0.93 0.97 1gg3A1 LEU 109 HD23 0.06 0.02 -0.18 -0.04 0.89 0.75 1gg3A1 PRO 110 HA 0.02 0.01 0.49 -0.51 4.44 4.46 1gg3A1 PRO 110 HB2 0.02 -0.05 -0.02 -0.04 2.28 2.18 1gg3A1 PRO 110 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1gg3A1 PRO 110 HG2 0.02 -0.00 0.02 -0.04 2.03 2.03 1gg3A1 PRO 110 HG3 0.00 0.04 -0.00 -0.04 2.03 2.03 1gg3A1 PRO 110 HD2 0.00 0.16 0.03 -0.04 3.68 3.83 1gg3A1 PRO 110 HD3 -0.01 0.26 -0.22 -0.04 3.65 3.63 1gg3A1 CYS 111 H 0.02 0.26 0.26 -0.55 8.50 8.50 1gg3A1 CYS 111 HA 0.02 0.06 0.50 -0.75 4.58 4.40 1gg3A1 CYS 111 HB2 -0.01 -0.20 0.08 -0.04 2.97 2.81 1gg3A1 CYS 111 HB3 0.01 0.25 -0.09 -0.04 2.97 3.09 1gg3A1 SER 112 H 0.02 0.12 0.14 -0.55 8.46 8.20 1gg3A1 SER 112 HA 0.06 0.16 0.43 -0.75 4.49 4.39 1gg3A1 SER 112 HB2 0.07 -0.12 0.23 -0.04 3.95 4.09 1gg3A1 SER 112 HB3 0.04 0.16 0.17 -0.04 3.93 4.26 1gg3A1 PHE 113 H 0.20 0.17 0.19 -0.55 8.34 8.35 1gg3A1 PHE 113 HA -0.00 0.15 0.48 -0.75 4.62 4.50 1gg3A1 PHE 113 HB2 -0.00 0.05 0.14 -0.04 3.15 3.30 1gg3A1 PHE 113 HB3 -0.00 -0.01 0.12 -0.04 3.06 3.12 1gg3A1 PHE 113 HD2 -0.00 0.01 -0.10 -0.04 7.28 7.14 1gg3A1 PHE 113 HE2 -0.01 -0.03 -0.07 -0.04 7.38 7.23 1gg3A1 PHE 113 HZ -0.01 0.10 -0.89 -0.04 7.32 6.48 1gg3A1 ALA 114 H 0.15 0.04 -0.04 -0.55 8.40 8.01 1gg3A1 ALA 114 HA 0.05 0.13 0.41 -0.75 4.34 4.18 1gg3A1 ALA 114 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 1gg3A1 THR 115 H 0.01 0.02 -0.14 -0.55 8.28 7.62 1gg3A1 THR 115 HA -0.04 0.07 0.30 -0.75 4.39 3.96 1gg3A1 THR 115 HB -0.02 0.03 -0.01 -0.04 4.32 4.27 1gg3A1 THR 115 HG23 -0.06 0.05 -0.08 -0.04 1.22 1.09 1gg3A1 LEU 116 H -0.07 0.42 -0.45 -0.55 8.37 7.73 1gg3A1 LEU 116 HA -0.07 0.09 0.38 -0.75 4.35 4.00 1gg3A1 LEU 116 HB2 -0.17 0.03 0.18 -0.04 1.64 1.64 1gg3A1 LEU 116 HB3 -0.16 -0.06 -0.05 -0.04 1.64 1.33 1gg3A1 LEU 116 HG -0.03 0.09 -0.02 -0.04 1.64 1.64 1gg3A1 LEU 116 HD13 -0.02 -0.06 0.01 -0.04 0.93 0.81 1gg3A1 LEU 116 HD23 -0.01 0.01 0.07 -0.04 0.89 0.93 1gg3A1 ALA 117 H -0.26 0.57 -0.05 -0.55 8.40 8.11 1gg3A1 ALA 117 HA -0.19 -0.01 0.39 -0.75 4.34 3.78 1gg3A1 ALA 117 HB3 -0.27 -0.01 0.09 -0.04 1.41 1.18 1gg3A1 LEU 118 H -0.10 0.53 -0.35 -0.55 8.37 7.91 1gg3A1 LEU 118 HA -0.13 0.03 0.43 -0.75 4.35 3.92 1gg3A1 LEU 118 HB2 -0.05 0.05 0.04 -0.04 1.64 1.64 1gg3A1 LEU 118 HB3 -0.04 0.00 0.14 -0.04 1.64 1.70 1gg3A1 LEU 118 HG -0.01 -0.04 -0.04 -0.04 1.64 1.51 1gg3A1 LEU 118 HD13 0.10 0.00 -0.05 -0.04 0.93 0.94 1gg3A1 LEU 118 HD23 -0.19 -0.01 -0.04 -0.04 0.89 0.61 1gg3A1 LEU 119 H -0.09 0.59 0.11 -0.55 8.37 8.42 1gg3A1 LEU 119 HA 0.08 -0.05 0.33 -0.75 4.35 3.97 1gg3A1 LEU 119 HB2 -0.13 0.12 0.12 -0.04 1.64 1.71 1gg3A1 LEU 119 HB3 -0.67 -0.04 0.05 -0.04 1.64 0.94 1gg3A1 LEU 119 HG -0.22 0.02 0.12 -0.04 1.64 1.53 1gg3A1 LEU 119 HD13 -0.23 -0.01 -0.10 -0.04 0.93 0.55 1gg3A1 LEU 119 HD23 -0.94 -0.04 0.05 -0.04 0.89 -0.09 1gg3A1 GLY 120 H -0.03 0.66 -0.38 -0.55 8.43 8.13 1gg3A1 GLY 120 HA2 0.06 0.02 0.34 -0.51 4.01 3.91 1gg3A1 GLY 120 HA3 -0.03 0.02 0.27 -0.51 4.01 3.76 1gg3A1 SER 121 H -0.06 0.59 -0.09 -0.55 8.46 8.35 1gg3A1 SER 121 HA -0.03 -0.06 0.37 -0.75 4.49 4.02 1gg3A1 SER 121 HB2 -0.01 -0.09 -0.06 -0.04 3.95 3.75 1gg3A1 SER 121 HB3 -0.09 0.07 0.26 -0.04 3.93 4.13 1gg3A1 TYR 122 H 0.01 0.48 -0.16 -0.55 8.29 8.06 1gg3A1 TYR 122 HA 0.11 -0.03 0.43 -0.75 4.56 4.31 1gg3A1 TYR 122 HB2 0.27 0.12 0.08 -0.04 3.06 3.49 1gg3A1 TYR 122 HB3 0.13 0.10 0.06 -0.04 2.98 3.23 1gg3A1 TYR 122 HD2 -0.12 -0.03 -0.11 -0.04 7.15 6.85 1gg3A1 TYR 122 HE2 -0.32 -0.00 -0.13 -0.04 6.85 6.36 1gg3A1 THR 123 H 0.19 0.55 -0.35 -0.55 8.28 8.13 1gg3A1 THR 123 HA -0.02 -0.03 0.42 -0.75 4.39 4.02 1gg3A1 THR 123 HB 0.02 0.26 0.22 -0.04 4.32 4.78 1gg3A1 THR 123 HG23 -0.13 -0.02 -0.15 -0.04 1.22 0.88 1gg3A1 ILE 124 H -0.09 0.45 -0.11 -0.55 8.25 7.95 1gg3A1 ILE 124 HA -0.48 0.02 0.36 -0.75 4.18 3.32 1gg3A1 ILE 124 HB -0.27 0.14 0.12 -0.04 1.89 1.84 1gg3A1 ILE 124 HG12 -0.21 0.31 -0.02 -0.04 1.49 1.53 1gg3A1 ILE 124 HG13 -0.26 -0.13 -0.07 -0.04 1.21 0.71 1gg3A1 ILE 124 HG23 -0.67 -0.01 -0.09 -0.04 0.93 0.12 1gg3A1 ILE 124 HD13 -0.62 -0.01 -0.08 -0.04 0.88 0.13 1gg3A1 GLN 125 H 0.08 0.39 -0.28 -0.55 8.47 8.12 1gg3A1 GLN 125 HA 0.25 0.09 0.32 -0.75 4.36 4.26 1gg3A1 GLN 125 HB2 0.23 0.10 0.17 -0.04 2.15 2.61 1gg3A1 GLN 125 HB3 0.14 -0.03 -0.08 -0.04 2.02 2.01 1gg3A1 GLN 125 HG2 0.59 0.08 -0.01 -0.04 2.40 3.03 1gg3A1 GLN 125 HG3 0.24 -0.10 -0.05 -0.04 2.39 2.44 1gg3A1 GLN 125 HE21 0.14 -0.17 -0.10 -0.04 6.97 6.79 1gg3A1 GLN 125 HE22 0.13 0.12 -0.12 -0.04 7.69 7.78 1gg3A1 SER 126 H 0.07 0.45 -0.06 -0.55 8.46 8.37 1gg3A1 SER 126 HA 0.04 -0.13 0.29 -0.75 4.49 3.94 1gg3A1 SER 126 HB2 -0.00 0.14 0.13 -0.04 3.95 4.18 1gg3A1 SER 126 HB3 0.05 -0.07 -0.00 -0.04 3.93 3.86 1gg3A1 GLU 127 H -0.05 0.55 -0.21 -0.55 8.60 8.34 1gg3A1 GLU 127 HA 0.07 0.00 0.51 -0.75 4.29 4.12 1gg3A1 GLU 127 HB2 -0.24 0.06 0.08 -0.04 2.09 1.95 1gg3A1 GLU 127 HB3 0.18 -0.03 -0.03 -0.04 1.99 2.07 1gg3A1 GLU 127 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 1gg3A1 GLU 127 HG3 0.12 -0.04 -0.03 -0.04 2.34 2.34 1gg3A1 LEU 128 H -0.04 0.52 -0.10 -0.55 8.37 8.21 1gg3A1 LEU 128 HA 0.07 0.09 0.94 -0.75 4.35 4.70 1gg3A1 LEU 128 HB2 -0.00 0.20 0.18 -0.04 1.64 1.97 1gg3A1 LEU 128 HB3 0.08 -0.02 0.02 -0.04 1.64 1.68 1gg3A1 LEU 128 HG -0.10 -0.06 0.01 -0.04 1.64 1.44 1gg3A1 LEU 128 HD13 0.17 -0.04 -0.03 -0.04 0.93 0.99 1gg3A1 LEU 128 HD23 0.23 -0.00 -0.09 -0.04 0.89 0.99 1gg3A1 GLY 129 H 0.11 0.53 0.27 -0.55 8.43 8.79 1gg3A1 GLY 129 HA2 0.09 -0.08 0.30 -0.51 4.01 3.81 1gg3A1 GLY 129 HA3 0.06 0.11 0.75 -0.51 4.01 4.42 1gg3A1 ASP 130 H 0.07 -0.02 0.10 -0.55 8.40 8.00 1gg3A1 ASP 130 HA 0.07 0.11 0.40 -0.75 4.63 4.45 1gg3A1 ASP 130 HB2 0.02 0.03 0.03 -0.04 2.71 2.74 1gg3A1 ASP 130 HB3 0.02 -0.00 0.05 -0.04 2.70 2.73 1gg3A1 TYR 131 H -0.10 0.23 0.19 -0.55 8.29 8.06 1gg3A1 TYR 131 HA -0.26 0.09 0.31 -0.75 4.56 3.95 1gg3A1 TYR 131 HB2 -0.37 0.10 0.11 -0.04 3.06 2.87 1gg3A1 TYR 131 HB3 -0.16 -0.18 0.18 -0.04 2.98 2.77 1gg3A1 TYR 131 HD2 -0.09 -0.04 -0.08 -0.04 7.15 6.90 1gg3A1 TYR 131 HE2 -0.14 -0.05 -0.11 -0.04 6.85 6.51 1gg3A1 ASP 132 H 0.05 0.02 -0.03 -0.55 8.40 7.90 1gg3A1 ASP 132 HA -0.09 0.00 0.36 -0.75 4.63 4.15 1gg3A1 ASP 132 HB2 -0.10 -0.02 -0.20 -0.04 2.71 2.35 1gg3A1 ASP 132 HB3 -0.22 0.40 0.18 -0.04 2.70 3.02 1gg3A1 PRO 133 HA -0.40 0.17 0.27 -0.51 4.44 3.97 1gg3A1 PRO 133 HB2 0.02 0.01 0.10 -0.04 2.28 2.37 1gg3A1 PRO 133 HB3 0.07 0.01 0.09 -0.04 2.02 2.15 1gg3A1 PRO 133 HG2 0.11 0.03 0.03 -0.04 2.03 2.16 1gg3A1 PRO 133 HG3 0.38 0.06 -0.04 -0.04 2.03 2.38 1gg3A1 PRO 133 HD2 -0.00 0.11 0.13 -0.04 3.68 3.87 1gg3A1 PRO 133 HD3 0.10 0.04 0.11 -0.04 3.65 3.86 1gg3A1 GLU 134 H -0.45 0.69 -0.44 -0.55 8.60 7.86 1gg3A1 GLU 134 HA -1.18 0.09 0.71 -0.75 4.29 3.16 1gg3A1 GLU 134 HB2 -0.23 -0.03 0.08 -0.04 2.09 1.87 1gg3A1 GLU 134 HB3 -0.21 -0.06 -0.06 -0.04 1.99 1.62 1gg3A1 GLU 134 HG2 -0.28 0.20 -0.03 -0.04 2.34 2.18 1gg3A1 GLU 134 HG3 -0.26 -0.02 -0.46 -0.04 2.34 1.56 1gg3A1 LEU 135 H -0.59 0.49 0.20 -0.55 8.37 7.93 1gg3A1 LEU 135 HA -0.27 0.07 0.60 -0.75 4.35 4.00 1gg3A1 LEU 135 HB2 -0.95 0.09 0.19 -0.04 1.64 0.93 1gg3A1 LEU 135 HB3 -0.96 -0.12 0.21 -0.04 1.64 0.73 1gg3A1 LEU 135 HG -0.14 -0.08 0.08 -0.04 1.64 1.46 1gg3A1 LEU 135 HD13 -0.24 0.05 0.07 -0.04 0.93 0.77 1gg3A1 LEU 135 HD23 -0.11 0.11 0.09 -0.04 0.89 0.94 1gg3A1 HIS 136 H -0.53 0.56 -1.40 -0.55 8.41 6.49 1gg3A1 HIS 136 HA -0.04 -0.00 0.03 -0.75 4.63 3.86 1gg3A1 HIS 136 HB2 -0.00 0.03 -0.08 -0.04 3.26 3.17 1gg3A1 HIS 136 HB3 0.00 -0.17 0.06 -0.04 3.20 3.05 1gg3A1 HIS 136 HD2 -0.03 0.02 0.03 -0.04 6.97 6.95 1gg3A1 HIS 136 HE1 -0.03 -0.04 0.10 -0.04 7.75 7.73 1gg3A1 GLY 137 H 0.16 0.06 0.02 -0.55 8.43 8.12 1gg3A1 GLY 137 HA2 0.11 -0.05 0.36 -0.51 4.01 3.92 1gg3A1 GLY 137 HA3 0.13 0.12 0.26 -0.51 4.01 4.00 1gg3A1 VAL 138 H 0.12 0.12 0.03 -0.55 8.24 7.95 1gg3A1 VAL 138 HA 0.25 0.15 0.42 -0.75 4.13 4.20 1gg3A1 VAL 138 HB 0.10 0.01 0.17 -0.04 2.12 2.36 1gg3A1 VAL 138 HG13 0.11 0.00 0.01 -0.04 0.97 1.05 1gg3A1 VAL 138 HG23 0.07 -0.01 0.07 -0.04 0.95 1.04 1gg3A1 ASP 139 H 0.27 1.09 -0.48 -0.55 8.40 8.74 1gg3A1 ASP 139 HA 0.05 -0.04 0.34 -0.75 4.63 4.23 1gg3A1 ASP 139 HB2 0.05 -0.04 0.13 -0.04 2.71 2.81 1gg3A1 ASP 139 HB3 0.07 0.17 -0.08 -0.04 2.70 2.81 1gg3A1 TYR 140 H 0.36 0.19 0.20 -0.55 8.29 8.48 1gg3A1 TYR 140 HA 0.08 0.18 0.66 -0.75 4.56 4.73 1gg3A1 TYR 140 HB2 0.09 -0.02 0.06 -0.04 3.06 3.15 1gg3A1 TYR 140 HB3 0.08 0.43 0.10 -0.04 2.98 3.55 1gg3A1 TYR 140 HD2 0.12 0.04 0.06 -0.04 7.15 7.33 1gg3A1 TYR 140 HE2 0.22 -0.01 -0.01 -0.04 6.85 7.01 1gg3A1 VAL 141 H -0.53 0.05 0.00 -0.55 8.24 7.21 1gg3A1 VAL 141 HA 0.09 0.17 0.43 -0.75 4.13 4.07 1gg3A1 VAL 141 HB -0.22 -0.05 0.03 -0.04 2.12 1.84 1gg3A1 VAL 141 HG13 -0.06 0.01 -0.04 -0.04 0.97 0.84 1gg3A1 VAL 141 HG23 -0.65 0.01 0.02 -0.04 0.95 0.29 1gg3A1 SER 142 H -0.00 0.08 -0.63 -0.55 8.46 7.36 1gg3A1 SER 142 HA 0.02 0.00 0.21 -0.75 4.49 3.97 1gg3A1 SER 142 HB2 0.02 -0.01 0.10 -0.04 3.95 4.02 1gg3A1 SER 142 HB3 0.02 -0.12 0.02 -0.04 3.93 3.81 1gg3A1 ASP 143 H 0.08 0.15 -1.05 -0.55 8.40 7.04 1gg3A1 ASP 143 HA -0.05 0.19 0.92 -0.75 4.63 4.94 1gg3A1 ASP 143 HB2 -0.10 0.11 0.01 -0.04 2.71 2.69 1gg3A1 ASP 143 HB3 -0.24 -0.03 0.08 -0.04 2.70 2.46 1gg3A1 PHE 144 H 0.17 0.60 0.13 -0.55 8.34 8.68 1gg3A1 PHE 144 HA 0.01 0.20 0.87 -0.75 4.62 4.95 1gg3A1 PHE 144 HB2 -0.02 0.02 0.07 -0.04 3.15 3.18 1gg3A1 PHE 144 HB3 0.00 -0.01 -0.12 -0.04 3.06 2.89 1gg3A1 PHE 144 HD2 -0.00 -0.02 -0.01 -0.04 7.28 7.21 1gg3A1 PHE 144 HE2 0.04 0.02 -0.06 -0.04 7.38 7.33 1gg3A1 PHE 144 HZ 0.03 0.05 -0.09 -0.04 7.32 7.27 1gg3A1 LYS 145 H 0.17 0.20 0.03 -0.55 8.42 8.27 1gg3A1 LYS 145 HA 0.06 0.12 0.66 -0.75 4.32 4.41 1gg3A1 LYS 145 HB2 0.08 0.01 0.16 -0.04 1.87 2.08 1gg3A1 LYS 145 HB3 0.06 0.04 0.02 -0.04 1.79 1.87 1gg3A1 LYS 145 HG2 0.03 0.05 -0.07 -0.04 1.46 1.42 1gg3A1 LYS 145 HG3 0.02 -0.01 -0.09 -0.04 1.46 1.34 1gg3A1 LYS 145 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.67 1gg3A1 LYS 145 HD3 0.03 0.01 -0.03 -0.04 1.68 1.66 1gg3A1 LYS 145 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1gg3A1 LYS 145 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1gg3A1 LEU 146 H 0.07 0.25 -0.05 -0.55 8.37 8.09 1gg3A1 LEU 146 HA 0.08 0.21 0.72 -0.75 4.35 4.61 1gg3A1 LEU 146 HB2 0.01 -0.05 -0.06 -0.04 1.64 1.50 1gg3A1 LEU 146 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.55 1gg3A1 LEU 146 HG 0.11 0.06 -0.32 -0.04 1.64 1.45 1gg3A1 LEU 146 HD13 -0.04 -0.03 -0.09 -0.04 0.93 0.72 1gg3A1 LEU 146 HD23 0.02 0.03 -0.19 -0.04 0.89 0.71 1gg3A1 ALA 147 H 0.04 0.19 -0.01 -0.55 8.40 8.06 1gg3A1 ALA 147 HA 0.03 0.30 0.55 -0.75 4.34 4.47 1gg3A1 ALA 147 HB3 -0.00 -0.04 -0.07 -0.04 1.41 1.26 1gg3A1 PRO 148 HA 0.03 0.25 0.51 -0.51 4.44 4.72 1gg3A1 PRO 148 HB2 0.02 -0.01 0.03 -0.04 2.28 2.28 1gg3A1 PRO 148 HB3 0.03 0.13 0.11 -0.04 2.02 2.25 1gg3A1 PRO 148 HG2 0.03 -0.22 0.15 -0.04 2.03 1.94 1gg3A1 PRO 148 HG3 0.03 0.07 0.13 -0.04 2.03 2.22 1gg3A1 PRO 148 HD2 0.02 -0.00 0.23 -0.04 3.68 3.89 1gg3A1 PRO 148 HD3 0.04 0.56 0.15 -0.04 3.65 4.36 1gg3A1 ASN 149 H 0.03 -0.00 -0.16 -0.55 8.53 7.84 1gg3A1 ASN 149 HA 0.03 0.15 0.47 -0.75 4.76 4.65 1gg3A1 ASN 149 HB2 0.05 -0.01 -0.08 -0.04 2.88 2.80 1gg3A1 ASN 149 HB3 0.04 0.04 0.05 -0.04 2.79 2.88 1gg3A1 ASN 149 HD21 0.03 0.04 0.05 -0.04 7.03 7.11 1gg3A1 ASN 149 HD22 0.04 0.09 0.09 -0.04 7.74 7.91 1gg3A1 GLN 150 H 0.03 -0.08 -0.09 -0.55 8.47 7.79 1gg3A1 GLN 150 HA 0.02 -0.10 0.30 -0.75 4.36 3.82 1gg3A1 GLN 150 HB2 0.03 0.49 0.01 -0.04 2.15 2.63 1gg3A1 GLN 150 HB3 0.02 -0.06 0.15 -0.04 2.02 2.10 1gg3A1 GLN 150 HG2 0.03 0.24 0.00 -0.04 2.40 2.62 1gg3A1 GLN 150 HG3 0.03 0.11 0.00 -0.04 2.39 2.49 1gg3A1 GLN 150 HE21 0.01 -0.03 -0.11 -0.04 6.97 6.81 1gg3A1 GLN 150 HE22 0.02 0.01 -0.12 -0.04 7.69 7.57 1gg3A1 THR 151 H 0.06 0.04 0.10 -0.55 8.28 7.93 1gg3A1 THR 151 HA 0.05 0.33 0.85 -0.75 4.39 4.86 1gg3A1 THR 151 HB 0.09 -0.01 0.07 -0.04 4.32 4.43 1gg3A1 THR 151 HG23 0.08 0.04 -0.12 -0.04 1.22 1.18 1gg3A1 LYS 152 H 0.04 0.28 0.16 -0.55 8.42 8.35 1gg3A1 LYS 152 HA 0.03 0.11 0.36 -0.75 4.32 4.07 1gg3A1 LYS 152 HB2 0.04 -0.04 0.15 -0.04 1.87 1.98 1gg3A1 LYS 152 HB3 0.03 0.05 0.02 -0.04 1.79 1.85 1gg3A1 LYS 152 HG2 0.02 0.05 0.06 -0.04 1.46 1.56 1gg3A1 LYS 152 HG3 0.03 0.05 0.07 -0.04 1.46 1.57 1gg3A1 LYS 152 HD2 0.03 -0.03 0.14 -0.04 1.69 1.79 1gg3A1 LYS 152 HD3 0.03 -0.03 0.11 -0.04 1.68 1.75 1gg3A1 LYS 152 HE2 0.02 -0.00 0.04 -0.04 2.99 3.01 1gg3A1 LYS 152 HE3 0.02 0.05 0.04 -0.04 2.99 3.06 1gg3A1 GLU 153 H 0.09 0.11 -0.21 -0.55 8.60 8.04 1gg3A1 GLU 153 HA 0.10 0.09 0.35 -0.75 4.29 4.08 1gg3A1 GLU 153 HB2 0.05 0.03 0.08 -0.04 2.09 2.21 1gg3A1 GLU 153 HB3 0.17 -0.03 0.01 -0.04 1.99 2.10 1gg3A1 GLU 153 HG2 0.14 0.00 -0.13 -0.04 2.34 2.31 1gg3A1 GLU 153 HG3 0.02 0.03 0.05 -0.04 2.34 2.39 1gg3A1 LEU 154 H 0.19 0.27 -0.37 -0.55 8.37 7.92 1gg3A1 LEU 154 HA -0.37 0.06 0.48 -0.75 4.35 3.76 1gg3A1 LEU 154 HB2 0.02 -0.12 0.13 -0.04 1.64 1.62 1gg3A1 LEU 154 HB3 -0.06 0.12 0.08 -0.04 1.64 1.73 1gg3A1 LEU 154 HG -0.51 -0.02 0.03 -0.04 1.64 1.10 1gg3A1 LEU 154 HD13 -0.12 0.00 -0.17 -0.04 0.93 0.61 1gg3A1 LEU 154 HD23 -0.59 -0.00 0.01 -0.04 0.89 0.28 1gg3A1 GLU 155 H 0.01 0.38 -0.09 -0.55 8.60 8.36 1gg3A1 GLU 155 HA -0.07 0.04 0.36 -0.75 4.29 3.87 1gg3A1 GLU 155 HB2 -0.00 0.14 0.16 -0.04 2.09 2.35 1gg3A1 GLU 155 HB3 -0.05 -0.08 -0.03 -0.04 1.99 1.79 1gg3A1 GLU 155 HG2 -0.02 0.01 -0.12 -0.04 2.34 2.17 1gg3A1 GLU 155 HG3 0.01 0.06 -0.17 -0.04 2.34 2.20 1gg3A1 GLU 156 H 0.03 0.53 -0.14 -0.55 8.60 8.47 1gg3A1 GLU 156 HA -0.01 0.02 0.33 -0.75 4.29 3.89 1gg3A1 GLU 156 HB2 0.06 0.07 0.08 -0.04 2.09 2.26 1gg3A1 GLU 156 HB3 0.02 -0.01 0.03 -0.04 1.99 1.99 1gg3A1 GLU 156 HG2 0.06 0.27 0.10 -0.04 2.34 2.73 1gg3A1 GLU 156 HG3 0.04 -0.06 -0.02 -0.04 2.34 2.27 1gg3A1 LYS 157 H 0.04 0.36 -0.17 -0.55 8.42 8.09 1gg3A1 LYS 157 HA -0.00 0.01 0.36 -0.75 4.32 3.93 1gg3A1 LYS 157 HB2 0.13 0.03 0.15 -0.04 1.87 2.14 1gg3A1 LYS 157 HB3 -0.10 0.10 0.10 -0.04 1.79 1.85 1gg3A1 LYS 157 HG2 0.04 -0.04 -0.00 -0.04 1.46 1.42 1gg3A1 LYS 157 HG3 -0.03 0.02 -0.03 -0.04 1.46 1.38 1gg3A1 LYS 157 HD2 0.03 -0.01 0.06 -0.04 1.69 1.73 1gg3A1 LYS 157 HD3 0.11 -0.01 0.02 -0.04 1.68 1.76 1gg3A1 LYS 157 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.95 1gg3A1 LYS 157 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1gg3A1 VAL 158 H -0.08 0.36 -0.37 -0.55 8.24 7.60 1gg3A1 VAL 158 HA -0.10 0.12 0.53 -0.75 4.13 3.92 1gg3A1 VAL 158 HB -0.11 0.10 0.23 -0.04 2.12 2.29 1gg3A1 VAL 158 HG13 -0.10 -0.01 -0.20 -0.04 0.97 0.62 1gg3A1 VAL 158 HG23 -0.12 0.12 0.08 -0.04 0.95 0.99 1gg3A1 MET 159 H -0.09 0.62 0.12 -0.55 8.47 8.57 1gg3A1 MET 159 HA 0.09 0.00 0.34 -0.75 4.52 4.20 1gg3A1 MET 159 HB2 -0.02 0.09 0.12 -0.04 2.15 2.29 1gg3A1 MET 159 HB3 0.11 -0.01 -0.00 -0.04 2.03 2.08 1gg3A1 MET 159 HG2 -0.66 0.02 0.06 -0.04 2.63 2.01 1gg3A1 MET 159 HG3 -0.27 0.05 0.06 -0.04 2.56 2.37 1gg3A1 MET 159 HE3 -0.11 -0.03 -0.08 -0.04 2.10 1.83 1gg3A1 GLU 160 H -0.05 0.58 -0.47 -0.55 8.60 8.11 1gg3A1 GLU 160 HA -0.09 -0.03 0.40 -0.75 4.29 3.82 1gg3A1 GLU 160 HB2 -0.04 -0.03 0.05 -0.04 2.09 2.03 1gg3A1 GLU 160 HB3 -0.06 0.18 0.19 -0.04 1.99 2.27 1gg3A1 GLU 160 HG2 -0.08 0.02 -0.22 -0.04 2.34 2.03 1gg3A1 GLU 160 HG3 -0.06 -0.05 -0.01 -0.04 2.34 2.18 1gg3A1 LEU 161 H -0.14 0.60 0.05 -0.55 8.37 8.34 1gg3A1 LEU 161 HA -0.34 -0.03 0.44 -0.75 4.35 3.66 1gg3A1 LEU 161 HB2 -0.22 0.09 0.27 -0.04 1.64 1.74 1gg3A1 LEU 161 HB3 -0.39 -0.09 0.05 -0.04 1.64 1.17 1gg3A1 LEU 161 HG -0.11 0.04 0.14 -0.04 1.64 1.67 1gg3A1 LEU 161 HD13 -0.10 -0.03 -0.14 -0.04 0.93 0.62 1gg3A1 LEU 161 HD23 -0.05 -0.04 -0.00 -0.04 0.89 0.76 1gg3A1 HIS 162 H -0.11 0.82 -0.01 -0.55 8.41 8.57 1gg3A1 HIS 162 HA -0.23 -0.00 0.36 -0.75 4.63 4.01 1gg3A1 HIS 162 HB2 0.01 -0.05 0.01 -0.04 3.26 3.19 1gg3A1 HIS 162 HB3 0.07 0.05 0.09 -0.04 3.20 3.37 1gg3A1 HIS 162 HD2 0.20 -0.07 -0.01 -0.04 6.97 7.04 1gg3A1 HIS 162 HE1 0.11 0.17 -0.09 -0.04 7.75 7.89 1gg3A1 LYS 163 H -0.18 0.51 -0.26 -0.55 8.42 7.93 1gg3A1 LYS 163 HA -0.29 -0.04 0.46 -0.75 4.32 3.70 1gg3A1 LYS 163 HB2 -0.23 0.17 0.14 -0.04 1.87 1.91 1gg3A1 LYS 163 HB3 -0.31 -0.10 0.04 -0.04 1.79 1.38 1gg3A1 LYS 163 HG2 -1.17 -0.11 0.03 -0.04 1.46 0.16 1gg3A1 LYS 163 HG3 -0.29 0.23 0.14 -0.04 1.46 1.50 1gg3A1 LYS 163 HD2 -0.20 0.04 0.02 -0.04 1.69 1.51 1gg3A1 LYS 163 HD3 -0.35 -0.09 -0.01 -0.04 1.68 1.19 1gg3A1 LYS 163 HE2 -0.06 0.01 -0.14 -0.04 2.99 2.76 1gg3A1 LYS 163 HE3 -0.11 -0.07 -0.10 -0.04 2.99 2.67 1gg3A1 SER 164 H -0.29 0.34 -0.21 -0.55 8.46 7.76 1gg3A1 SER 164 HA -0.06 -0.00 0.41 -0.75 4.49 4.08 1gg3A1 SER 164 HB2 -0.01 -0.09 0.11 -0.04 3.95 3.92 1gg3A1 SER 164 HB3 -0.12 0.00 0.12 -0.04 3.93 3.88 1gg3A1 TYR 165 H -0.17 0.37 -0.61 -0.55 8.29 7.32 1gg3A1 TYR 165 HA 0.04 0.02 0.71 -0.75 4.56 4.57 1gg3A1 TYR 165 HB2 0.10 0.19 0.19 -0.04 3.06 3.50 1gg3A1 TYR 165 HB3 0.11 -0.14 -0.00 -0.04 2.98 2.91 1gg3A1 TYR 165 HD2 0.11 0.01 -0.24 -0.04 7.15 6.99 1gg3A1 TYR 165 HE2 -0.14 -0.09 -0.22 -0.04 6.85 6.35 1gg3A1 ARG 166 H 0.13 0.29 0.19 -0.55 8.46 8.51 1gg3A1 ARG 166 HA 0.07 0.08 0.88 -0.75 4.34 4.61 1gg3A1 ARG 166 HB2 0.05 0.04 0.04 -0.04 1.90 1.99 1gg3A1 ARG 166 HB3 0.03 -0.04 -0.01 -0.04 1.80 1.74 1gg3A1 ARG 166 HG2 0.02 0.25 -0.47 -0.04 1.67 1.44 1gg3A1 ARG 166 HG3 0.02 -0.02 -0.07 -0.04 1.67 1.56 1gg3A1 ARG 166 HD2 0.02 -0.05 0.04 -0.04 3.22 3.19 1gg3A1 ARG 166 HD3 0.03 -0.04 0.16 -0.04 3.22 3.32 1gg3A1 SER 167 H 0.05 0.17 0.14 -0.55 8.46 8.27 1gg3A1 SER 167 HA 0.03 0.03 0.29 -0.75 4.49 4.09 1gg3A1 SER 167 HB2 0.02 -0.03 0.15 -0.04 3.95 4.05 1gg3A1 SER 167 HB3 0.02 -0.04 -0.20 -0.04 3.93 3.67 1gg3A1 MET 168 H 0.07 0.02 -0.56 -0.55 8.47 7.45 1gg3A1 MET 168 HA 0.02 0.06 0.50 -0.75 4.52 4.33 1gg3A1 MET 168 HB2 0.04 0.04 -0.06 -0.04 2.15 2.14 1gg3A1 MET 168 HB3 0.11 -0.00 -0.05 -0.04 2.03 2.04 1gg3A1 MET 168 HG2 0.06 0.00 -0.12 -0.04 2.63 2.54 1gg3A1 MET 168 HG3 0.01 0.06 -0.23 -0.04 2.56 2.35 1gg3A1 MET 168 HE3 -0.40 0.01 -0.05 -0.04 2.10 1.61 1gg3A1 THR 169 H 0.00 0.11 0.17 -0.55 8.28 8.02 1gg3A1 THR 169 HA 0.01 0.23 0.46 -0.75 4.39 4.34 1gg3A1 THR 169 HB -0.01 0.01 0.14 -0.04 4.32 4.42 1gg3A1 THR 169 HG23 -0.00 0.06 0.05 -0.04 1.22 1.28 1gg3A1 PRO 170 HA 0.02 0.11 0.40 -0.51 4.44 4.46 1gg3A1 PRO 170 HB2 -0.02 -0.04 0.05 -0.04 2.28 2.23 1gg3A1 PRO 170 HB3 0.01 0.20 0.11 -0.04 2.02 2.30 1gg3A1 PRO 170 HG2 -0.02 0.07 0.08 -0.04 2.03 2.12 1gg3A1 PRO 170 HG3 0.01 0.20 0.06 -0.04 2.03 2.26 1gg3A1 PRO 170 HD2 -0.01 0.02 0.20 -0.04 3.68 3.84 1gg3A1 PRO 170 HD3 0.00 0.16 0.22 -0.04 3.65 3.99 1gg3A1 ALA 171 H -0.02 0.15 -0.13 -0.55 8.40 7.86 1gg3A1 ALA 171 HA -0.01 0.10 0.37 -0.75 4.34 4.05 1gg3A1 ALA 171 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1gg3A1 GLN 172 H -0.02 0.07 -0.41 -0.55 8.47 7.56 1gg3A1 GLN 172 HA -0.06 0.07 0.43 -0.75 4.36 4.04 1gg3A1 GLN 172 HB2 -0.03 0.11 0.12 -0.04 2.15 2.31 1gg3A1 GLN 172 HB3 -0.06 0.04 -0.02 -0.04 2.02 1.95 1gg3A1 GLN 172 HG2 -0.03 0.06 0.02 -0.04 2.40 2.40 1gg3A1 GLN 172 HG3 -0.02 -0.10 0.03 -0.04 2.39 2.26 1gg3A1 GLN 172 HE21 -0.01 0.09 0.06 -0.04 6.97 7.07 1gg3A1 GLN 172 HE22 -0.01 0.01 0.03 -0.04 7.69 7.67 1gg3A1 ALA 173 H -0.03 0.63 -0.08 -0.55 8.40 8.37 1gg3A1 ALA 173 HA -0.13 -0.01 0.36 -0.75 4.34 3.81 1gg3A1 ALA 173 HB3 0.06 0.08 0.09 -0.04 1.41 1.60 1gg3A1 ASP 174 H -0.03 0.48 -0.46 -0.55 8.40 7.84 1gg3A1 ASP 174 HA -0.04 0.04 0.42 -0.75 4.63 4.30 1gg3A1 ASP 174 HB2 -0.02 0.10 0.15 -0.04 2.71 2.91 1gg3A1 ASP 174 HB3 -0.03 -0.07 -0.10 -0.04 2.70 2.46 1gg3A1 LEU 175 H -0.06 0.56 -0.01 -0.55 8.37 8.31 1gg3A1 LEU 175 HA -0.03 -0.02 0.40 -0.75 4.35 3.95 1gg3A1 LEU 175 HB2 -0.05 0.15 0.19 -0.04 1.64 1.88 1gg3A1 LEU 175 HB3 -0.08 0.02 -0.01 -0.04 1.64 1.53 1gg3A1 LEU 175 HG -0.04 0.02 0.01 -0.04 1.64 1.58 1gg3A1 LEU 175 HD13 -0.04 -0.03 0.05 -0.04 0.93 0.87 1gg3A1 LEU 175 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 1gg3A1 GLU 176 H -0.26 0.52 -0.30 -0.55 8.60 8.01 1gg3A1 GLU 176 HA -0.25 0.04 0.50 -0.75 4.29 3.83 1gg3A1 GLU 176 HB2 -1.05 0.12 0.09 -0.04 2.09 1.21 1gg3A1 GLU 176 HB3 -1.54 -0.03 -0.06 -0.04 1.99 0.31 1gg3A1 GLU 176 HG2 -0.27 0.03 -0.05 -0.04 2.34 2.01 1gg3A1 GLU 176 HG3 -0.31 -0.01 -0.04 -0.04 2.34 1.94 1gg3A1 PHE 177 H -0.14 0.47 -0.14 -0.55 8.34 7.98 1gg3A1 PHE 177 HA 0.07 0.00 0.46 -0.75 4.62 4.39 1gg3A1 PHE 177 HB2 0.04 0.04 0.11 -0.04 3.15 3.30 1gg3A1 PHE 177 HB3 -0.04 0.17 0.23 -0.04 3.06 3.38 1gg3A1 PHE 177 HD2 0.08 0.08 -0.22 -0.04 7.28 7.17 1gg3A1 PHE 177 HE2 0.07 0.01 -0.08 -0.04 7.38 7.34 1gg3A1 PHE 177 HZ 0.07 0.02 -0.12 -0.04 7.32 7.25 1gg3A1 LEU 178 H 0.15 0.67 -0.05 -0.55 8.37 8.59 1gg3A1 LEU 178 HA 0.21 0.01 0.43 -0.75 4.35 4.25 1gg3A1 LEU 178 HB2 0.03 0.05 0.11 -0.04 1.64 1.79 1gg3A1 LEU 178 HB3 0.06 -0.05 -0.00 -0.04 1.64 1.60 1gg3A1 LEU 178 HG 0.11 0.29 0.04 -0.04 1.64 2.04 1gg3A1 LEU 178 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.86 1gg3A1 LEU 178 HD23 0.25 -0.02 -0.10 -0.04 0.89 0.99 1gg3A1 GLU 179 H -0.05 0.59 -0.16 -0.55 8.60 8.43 1gg3A1 GLU 179 HA -0.06 -0.00 0.43 -0.75 4.29 3.90 1gg3A1 GLU 179 HB2 -0.08 0.08 0.14 -0.04 2.09 2.19 1gg3A1 GLU 179 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.88 1gg3A1 GLU 179 HG2 -0.06 0.29 0.14 -0.04 2.34 2.66 1gg3A1 GLU 179 HG3 -0.05 -0.06 0.02 -0.04 2.34 2.21 1gg3A1 ASN 180 H -0.08 0.31 -0.53 -0.55 8.53 7.68 1gg3A1 ASN 180 HA -0.06 0.06 0.61 -0.75 4.76 4.62 1gg3A1 ASN 180 HB2 -0.10 0.19 0.19 -0.04 2.88 3.12 1gg3A1 ASN 180 HB3 -0.09 -0.09 0.00 -0.04 2.79 2.57 1gg3A1 ASN 180 HD21 0.15 -0.10 -0.03 -0.04 7.03 7.00 1gg3A1 ASN 180 HD22 0.11 0.28 0.01 -0.04 7.74 8.10 1gg3A1 ALA 181 H -0.14 0.58 0.12 -0.55 8.40 8.41 1gg3A1 ALA 181 HA -0.09 0.00 0.46 -0.75 4.34 3.96 1gg3A1 ALA 181 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 1gg3A1 LYS 182 H -0.21 0.61 -0.09 -0.55 8.42 8.18 1gg3A1 LYS 182 HA -1.15 0.00 0.33 -0.75 4.32 2.76 1gg3A1 LYS 182 HB2 -0.21 0.19 0.19 -0.04 1.87 1.99 1gg3A1 LYS 182 HB3 -0.17 0.06 0.04 -0.04 1.79 1.68 1gg3A1 LYS 182 HG2 -0.26 0.07 0.12 -0.04 1.46 1.35 1gg3A1 LYS 182 HG3 -0.17 -0.10 0.14 -0.04 1.46 1.30 1gg3A1 LYS 182 HD2 -0.09 -0.00 -0.07 -0.04 1.69 1.49 1gg3A1 LYS 182 HD3 -0.06 -0.04 0.06 -0.04 1.68 1.60 1gg3A1 LYS 182 HE2 -0.06 -0.16 0.05 -0.04 2.99 2.79 1gg3A1 LYS 182 HE3 -0.08 0.13 0.11 -0.04 2.99 3.12 1gg3A1 LYS 183 H -0.14 0.15 -0.57 -0.55 8.42 7.30 1gg3A1 LYS 183 HA -0.07 0.02 0.42 -0.75 4.32 3.93 1gg3A1 LYS 183 HB2 -0.06 0.18 0.13 -0.04 1.87 2.08 1gg3A1 LYS 183 HB3 -0.04 -0.12 -0.02 -0.04 1.79 1.57 1gg3A1 LYS 183 HG2 -0.04 -0.09 0.03 -0.04 1.46 1.33 1gg3A1 LYS 183 HG3 -0.07 0.00 0.02 -0.04 1.46 1.37 1gg3A1 LYS 183 HD2 -0.04 -0.09 0.03 -0.04 1.69 1.56 1gg3A1 LYS 183 HD3 -0.05 0.28 0.17 -0.04 1.68 2.04 1gg3A1 LYS 183 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.88 1gg3A1 LYS 183 HE3 -0.02 -0.07 -0.00 -0.04 2.99 2.86 1gg3A1 LEU 184 H -0.05 0.27 -0.11 -0.55 8.37 7.92 1gg3A1 LEU 184 HA 0.00 -0.14 0.40 -0.75 4.35 3.86 1gg3A1 LEU 184 HB2 0.05 0.17 0.11 -0.04 1.64 1.94 1gg3A1 LEU 184 HB3 0.05 0.15 0.01 -0.04 1.64 1.80 1gg3A1 LEU 184 HG -0.03 0.05 0.10 -0.04 1.64 1.72 1gg3A1 LEU 184 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1gg3A1 LEU 184 HD23 -0.00 -0.02 0.08 -0.04 0.89 0.91 1gg3A1 SER 185 H 0.03 0.01 0.23 -0.55 8.46 8.19 1gg3A1 SER 185 HA 0.06 0.15 0.66 -0.75 4.49 4.60 1gg3A1 SER 185 HB2 0.06 -0.01 0.06 -0.04 3.95 4.02 1gg3A1 SER 185 HB3 0.03 0.02 0.12 -0.04 3.93 4.06 1gg3A1 MET 186 H 0.07 0.17 0.03 -0.55 8.47 8.20 1gg3A1 MET 186 HA 0.01 -0.01 0.26 -0.75 4.52 4.03 1gg3A1 MET 186 HB2 0.03 0.36 0.54 -0.04 2.15 3.04 1gg3A1 MET 186 HB3 -0.02 0.08 0.15 -0.04 2.03 2.20 1gg3A1 MET 186 HG2 0.05 -0.13 -0.54 -0.04 2.63 1.96 1gg3A1 MET 186 HG3 0.01 -0.01 -0.05 -0.04 2.56 2.46 1gg3A1 MET 186 HE3 0.18 -0.04 -0.10 -0.04 2.10 2.11 1gg3A1 TYR 187 H 0.15 0.26 -0.71 -0.55 8.29 7.44 1gg3A1 TYR 187 HA -0.05 -0.07 0.32 -0.75 4.56 4.01 1gg3A1 TYR 187 HB2 0.02 0.11 -0.05 -0.04 3.06 3.11 1gg3A1 TYR 187 HB3 0.01 0.17 0.05 -0.04 2.98 3.16 1gg3A1 TYR 187 HD2 0.08 -0.04 -0.16 -0.04 7.15 6.99 1gg3A1 TYR 187 HE2 0.20 -0.00 -0.13 -0.04 6.85 6.87 1gg3A1 GLY 188 H -0.83 0.07 0.15 -0.55 8.43 7.27 1gg3A1 GLY 188 HA2 -1.86 -0.05 0.29 -0.51 4.01 1.87 1gg3A1 GLY 188 HA3 -0.73 -0.01 0.36 -0.51 4.01 3.12 1gg3A1 VAL 189 H -0.29 0.30 -0.07 -0.55 8.24 7.63 1gg3A1 VAL 189 HA -0.06 0.46 1.08 -0.75 4.13 4.85 1gg3A1 VAL 189 HB -0.08 0.21 0.07 -0.04 2.12 2.27 1gg3A1 VAL 189 HG13 -0.07 -0.05 -0.26 -0.04 0.97 0.55 1gg3A1 VAL 189 HG23 0.01 0.02 -0.37 -0.04 0.95 0.57 1gg3A1 ASP 190 H -0.01 0.63 0.25 -0.55 8.40 8.72 1gg3A1 ASP 190 HA 0.00 0.06 0.53 -0.75 4.63 4.46 1gg3A1 ASP 190 HB2 0.13 0.09 0.09 -0.04 2.71 2.97 1gg3A1 ASP 190 HB3 0.12 -0.12 0.15 -0.04 2.70 2.80 1gg3A1 LEU 191 H -0.07 0.20 0.24 -0.55 8.37 8.19 1gg3A1 LEU 191 HA -0.02 0.26 0.84 -0.75 4.35 4.68 1gg3A1 LEU 191 HB2 -0.12 -0.01 0.19 -0.04 1.64 1.65 1gg3A1 LEU 191 HB3 -0.13 -0.04 -0.04 -0.04 1.64 1.38 1gg3A1 LEU 191 HG -0.16 0.16 -0.06 -0.04 1.64 1.54 1gg3A1 LEU 191 HD13 -0.20 -0.01 -0.00 -0.04 0.93 0.68 1gg3A1 LEU 191 HD23 -0.37 -0.01 -0.11 -0.04 0.89 0.36 1gg3A1 HIS 192 H 0.08 0.56 0.12 -0.55 8.41 8.62 1gg3A1 HIS 192 HA -0.12 0.15 0.96 -0.75 4.63 4.87 1gg3A1 HIS 192 HB2 -0.15 -0.07 0.02 -0.04 3.26 3.03 1gg3A1 HIS 192 HB3 -0.13 0.02 -0.05 -0.04 3.20 2.99 1gg3A1 HIS 192 HD2 -0.11 0.06 -0.90 -0.04 6.97 5.97 1gg3A1 HIS 192 HE1 -0.10 -0.02 -0.18 -0.04 7.75 7.41 1gg3A1 LYS 193 H -0.06 0.14 0.13 -0.55 8.42 8.07 1gg3A1 LYS 193 HA -0.01 0.10 0.58 -0.75 4.32 4.23 1gg3A1 LYS 193 HB2 -0.04 -0.06 0.18 -0.04 1.87 1.90 1gg3A1 LYS 193 HB3 -0.02 0.06 0.04 -0.04 1.79 1.83 1gg3A1 LYS 193 HG2 -0.03 0.05 0.04 -0.04 1.46 1.48 1gg3A1 LYS 193 HG3 -0.06 0.00 0.04 -0.04 1.46 1.40 1gg3A1 LYS 193 HD2 -0.04 -0.03 0.03 -0.04 1.69 1.61 1gg3A1 LYS 193 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1gg3A1 LYS 193 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 1gg3A1 LYS 193 HE3 -0.04 0.02 0.00 -0.04 2.99 2.93 1gg3A1 ALA 194 H 0.02 0.59 0.34 -0.55 8.40 8.81 1gg3A1 ALA 194 HA 0.04 0.11 0.60 -0.75 4.34 4.34 1gg3A1 ALA 194 HB3 0.04 -0.04 -0.10 -0.04 1.41 1.26 1gg3A1 LYS 195 H 0.16 0.21 0.24 -0.55 8.42 8.48 1gg3A1 LYS 195 HA 0.11 0.28 0.93 -0.75 4.32 4.89 1gg3A1 LYS 195 HB2 0.07 0.06 -0.21 -0.04 1.87 1.75 1gg3A1 LYS 195 HB3 0.08 -0.10 -0.03 -0.04 1.79 1.71 1gg3A1 LYS 195 HG2 0.05 -0.15 -0.14 -0.04 1.46 1.18 1gg3A1 LYS 195 HG3 0.07 0.20 -0.39 -0.04 1.46 1.30 1gg3A1 LYS 195 HD2 0.04 0.13 -0.16 -0.04 1.69 1.67 1gg3A1 LYS 195 HD3 0.05 0.07 -0.08 -0.04 1.68 1.68 1gg3A1 LYS 195 HE2 0.04 0.03 -0.12 -0.04 2.99 2.90 1gg3A1 LYS 195 HE3 0.04 -0.06 -0.06 -0.04 2.99 2.87 1gg3A1 ASP 196 H 0.11 0.43 0.31 -0.55 8.40 8.71 1gg3A1 ASP 196 HA 0.07 0.25 1.08 -0.75 4.63 5.27 1gg3A1 ASP 196 HB2 0.15 0.05 0.04 -0.04 2.71 2.92 1gg3A1 ASP 196 HB3 0.10 -0.03 0.10 -0.04 2.70 2.82 1gg3A1 LEU 197 H -0.06 0.34 0.17 -0.55 8.37 8.27 1gg3A1 LEU 197 HA 0.02 0.01 0.41 -0.75 4.35 4.04 1gg3A1 LEU 197 HB2 -0.03 0.02 0.26 -0.04 1.64 1.85 1gg3A1 LEU 197 HB3 0.00 0.03 0.12 -0.04 1.64 1.75 1gg3A1 LEU 197 HG -0.04 0.14 0.06 -0.04 1.64 1.76 1gg3A1 LEU 197 HD13 0.05 0.01 0.03 -0.04 0.93 0.97 1gg3A1 LEU 197 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.76 1gg3A1 GLU 198 H 0.03 -0.10 0.65 -0.55 8.60 8.63 1gg3A1 GLU 198 HA 0.02 0.05 0.35 -0.75 4.29 3.96 1gg3A1 GLU 198 HB2 0.01 0.24 -0.22 -0.04 2.09 2.08 1gg3A1 GLU 198 HB3 0.03 -0.12 -0.12 -0.04 1.99 1.74 1gg3A1 GLU 198 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 1gg3A1 GLU 198 HG3 0.02 -0.02 0.15 -0.04 2.34 2.45 1gg3A1 GLY 199 H 0.04 0.24 0.41 -0.55 8.43 8.57 1gg3A1 GLY 199 HA2 0.04 0.03 0.37 -0.51 4.01 3.93 1gg3A1 GLY 199 HA3 0.03 0.16 0.64 -0.51 4.01 4.33 1gg3A1 VAL 200 H 0.05 0.06 -0.22 -0.55 8.24 7.58 1gg3A1 VAL 200 HA 0.04 0.10 0.49 -0.75 4.13 4.00 1gg3A1 VAL 200 HB 0.07 0.04 -0.10 -0.04 2.12 2.09 1gg3A1 VAL 200 HG13 0.04 0.03 -0.05 -0.04 0.97 0.95 1gg3A1 VAL 200 HG23 0.06 -0.07 0.01 -0.04 0.95 0.91 1gg3A1 ASP 201 H 0.04 0.15 0.21 -0.55 8.40 8.26 1gg3A1 ASP 201 HA 0.06 0.23 0.73 -0.75 4.63 4.89 1gg3A1 ASP 201 HB2 0.03 -0.07 0.28 -0.04 2.71 2.91 1gg3A1 ASP 201 HB3 0.03 0.02 0.22 -0.04 2.70 2.93 1gg3A1 ILE 202 H 0.10 0.21 0.17 -0.55 8.25 8.19 1gg3A1 ILE 202 HA 0.09 0.20 0.77 -0.75 4.18 4.49 1gg3A1 ILE 202 HB 0.15 0.01 0.12 -0.04 1.89 2.14 1gg3A1 ILE 202 HG12 0.36 -0.03 -0.21 -0.04 1.49 1.58 1gg3A1 ILE 202 HG13 0.18 -0.02 -0.23 -0.04 1.21 1.10 1gg3A1 ILE 202 HG23 0.14 -0.00 -0.14 -0.04 0.93 0.89 1gg3A1 ILE 202 HD13 0.07 -0.00 -0.51 -0.04 0.88 0.40 1gg3A1 ILE 203 H 0.13 0.29 0.17 -0.55 8.25 8.28 1gg3A1 ILE 203 HA 0.01 0.13 0.93 -0.75 4.18 4.51 1gg3A1 ILE 203 HB 0.04 -0.11 -0.01 -0.04 1.89 1.77 1gg3A1 ILE 203 HG12 -0.02 0.00 -0.05 -0.04 1.49 1.39 1gg3A1 ILE 203 HG13 0.02 -0.02 -0.50 -0.04 1.21 0.66 1gg3A1 ILE 203 HG23 -0.13 0.03 -0.28 -0.04 0.93 0.52 1gg3A1 ILE 203 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 1gg3A1 LEU 204 H -0.05 0.39 0.19 -0.55 8.37 8.36 1gg3A1 LEU 204 HA -0.02 0.26 0.69 -0.75 4.35 4.53 1gg3A1 LEU 204 HB2 -0.18 0.01 0.06 -0.04 1.64 1.48 1gg3A1 LEU 204 HB3 -0.22 -0.01 0.07 -0.04 1.64 1.43 1gg3A1 LEU 204 HG -0.22 -0.03 -0.07 -0.04 1.64 1.28 1gg3A1 LEU 204 HD13 -0.44 -0.01 -0.11 -0.04 0.93 0.33 1gg3A1 LEU 204 HD23 -0.76 -0.01 -0.19 -0.04 0.89 -0.11 1gg3A1 GLY 205 H 0.01 0.20 0.32 -0.55 8.43 8.41 1gg3A1 GLY 205 HA2 -0.02 0.34 0.69 -0.51 4.01 4.51 1gg3A1 GLY 205 HA3 0.05 0.01 0.23 -0.51 4.01 3.79 1gg3A1 VAL 206 H -0.04 0.46 0.28 -0.55 8.24 8.39 1gg3A1 VAL 206 HA 0.04 0.32 1.13 -0.75 4.13 4.86 1gg3A1 VAL 206 HB -0.24 -0.05 0.04 -0.04 2.12 1.84 1gg3A1 VAL 206 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.86 1gg3A1 VAL 206 HG23 -0.21 0.03 -0.13 -0.04 0.95 0.59 1gg3A1 CYS 207 H 0.23 0.41 0.26 -0.55 8.50 8.85 1gg3A1 CYS 207 HA 0.16 0.15 0.56 -0.75 4.58 4.70 1gg3A1 CYS 207 HB2 0.04 0.03 0.17 -0.04 2.97 3.16 1gg3A1 CYS 207 HB3 0.01 0.19 -0.12 -0.04 2.97 3.01 1gg3A1 SER 208 H -0.04 0.26 0.14 -0.55 8.46 8.27 1gg3A1 SER 208 HA -0.78 0.08 0.28 -0.75 4.49 3.32 1gg3A1 SER 208 HB2 -0.69 -0.02 0.01 -0.04 3.95 3.21 1gg3A1 SER 208 HB3 -1.41 0.07 0.08 -0.04 3.93 2.63 1gg3A1 SER 209 H 0.01 0.05 -0.33 -0.55 8.46 7.64 1gg3A1 SER 209 HA -0.02 0.03 0.36 -0.75 4.49 4.10 1gg3A1 SER 209 HB2 -0.08 -0.02 -0.06 -0.04 3.95 3.75 1gg3A1 SER 209 HB3 -0.10 0.00 -0.10 -0.04 3.93 3.70 1gg3A1 GLY 210 H -0.18 0.19 -0.13 -0.55 8.43 7.76 1gg3A1 GLY 210 HA2 -3.19 0.07 0.25 -0.51 4.01 0.63 1gg3A1 GLY 210 HA3 -1.11 0.13 0.43 -0.51 4.01 2.95 1gg3A1 LEU 211 H -0.58 0.60 0.16 -0.55 8.37 8.00 1gg3A1 LEU 211 HA -0.09 0.28 0.86 -0.75 4.35 4.65 1gg3A1 LEU 211 HB2 -0.05 0.10 0.16 -0.04 1.64 1.81 1gg3A1 LEU 211 HB3 0.41 -0.10 -0.01 -0.04 1.64 1.91 1gg3A1 LEU 211 HG 0.14 0.01 -0.03 -0.04 1.64 1.72 1gg3A1 LEU 211 HD13 0.28 -0.01 -0.07 -0.04 0.93 1.09 1gg3A1 LEU 211 HD23 -0.04 0.04 -0.02 -0.04 0.89 0.83 1gg3A1 LEU 212 H 0.02 0.57 0.37 -0.55 8.37 8.78 1gg3A1 LEU 212 HA -0.12 0.18 0.93 -0.75 4.35 4.59 1gg3A1 LEU 212 HB2 0.33 -0.03 -0.07 -0.04 1.64 1.83 1gg3A1 LEU 212 HB3 -0.14 0.09 0.03 -0.04 1.64 1.58 1gg3A1 LEU 212 HG 0.02 0.17 -0.15 -0.04 1.64 1.64 1gg3A1 LEU 212 HD13 0.09 -0.01 -0.15 -0.04 0.93 0.82 1gg3A1 LEU 212 HD23 -0.12 -0.05 -0.63 -0.04 0.89 0.05 1gg3A1 VAL 213 H -0.14 0.36 0.06 -0.55 8.24 7.97 1gg3A1 VAL 213 HA 0.12 0.20 0.76 -0.75 4.13 4.46 1gg3A1 VAL 213 HB 0.04 -0.09 -0.06 -0.04 2.12 1.97 1gg3A1 VAL 213 HG13 0.20 0.01 -0.13 -0.04 0.97 1.01 1gg3A1 VAL 213 HG23 0.38 0.00 -0.24 -0.04 0.95 1.05 1gg3A1 TYR 214 H 0.23 0.12 0.25 -0.55 8.29 8.33 1gg3A1 TYR 214 HA 0.00 0.51 0.96 -0.75 4.56 5.28 1gg3A1 TYR 214 HB2 -0.00 -0.05 -0.00 -0.04 3.06 2.97 1gg3A1 TYR 214 HB3 -0.00 -0.10 -0.03 -0.04 2.98 2.81 1gg3A1 TYR 214 HD2 -0.02 0.15 -0.26 -0.04 7.15 6.98 1gg3A1 TYR 214 HE2 -0.03 -0.05 -0.21 -0.04 6.85 6.52 1gg3A1 LYS 215 H 0.14 0.26 -0.22 -0.55 8.42 8.04 1gg3A1 LYS 215 HA 0.08 0.14 0.51 -0.75 4.32 4.30 1gg3A1 LYS 215 HB2 0.07 0.13 -0.18 -0.04 1.87 1.84 1gg3A1 LYS 215 HB3 0.04 -0.05 0.03 -0.04 1.79 1.77 1gg3A1 LYS 215 HG2 0.04 -0.03 -0.12 -0.04 1.46 1.30 1gg3A1 LYS 215 HG3 0.05 0.08 -0.03 -0.04 1.46 1.52 1gg3A1 LYS 215 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1gg3A1 LYS 215 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.62 1gg3A1 LYS 215 HE2 0.06 -0.03 -0.12 -0.04 2.99 2.86 1gg3A1 LYS 215 HE3 0.07 0.04 -0.12 -0.04 2.99 2.94 1gg3A1 ASP 216 H 0.06 0.26 0.01 -0.55 8.40 8.18 1gg3A1 ASP 216 HA 0.03 0.06 0.39 -0.75 4.63 4.36 1gg3A1 ASP 216 HB2 0.03 0.10 0.43 -0.04 2.71 3.24 1gg3A1 ASP 216 HB3 0.03 -0.01 0.10 -0.04 2.70 2.77 1gg3A1 LYS 217 H 0.06 0.58 -0.85 -0.55 8.42 7.65 1gg3A1 LYS 217 HA 0.12 0.16 0.48 -0.75 4.32 4.32 1gg3A1 LYS 217 HB2 0.03 -0.15 0.10 -0.04 1.87 1.81 1gg3A1 LYS 217 HB3 0.04 0.01 0.01 -0.04 1.79 1.81 1gg3A1 LYS 217 HG2 0.04 0.09 -0.51 -0.04 1.46 1.03 1gg3A1 LYS 217 HG3 0.03 -0.05 -0.06 -0.04 1.46 1.34 1gg3A1 LYS 217 HD2 0.05 -0.05 0.02 -0.04 1.69 1.66 1gg3A1 LYS 217 HD3 0.05 0.14 0.19 -0.04 1.68 2.02 1gg3A1 LYS 217 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 1gg3A1 LYS 217 HE3 0.02 0.03 0.02 -0.04 2.99 3.03 1gg3A1 LEU 218 H 0.01 0.13 0.11 -0.55 8.37 8.08 1gg3A1 LEU 218 HA -0.04 -0.00 0.38 -0.75 4.35 3.93 1gg3A1 LEU 218 HB2 -0.00 0.05 0.12 -0.04 1.64 1.76 1gg3A1 LEU 218 HB3 -0.04 0.00 -0.00 -0.04 1.64 1.56 1gg3A1 LEU 218 HG -0.01 0.03 0.05 -0.04 1.64 1.67 1gg3A1 LEU 218 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 1gg3A1 LEU 218 HD23 0.00 0.01 0.11 -0.04 0.89 0.97 1gg3A1 ARG 219 H -0.13 0.10 0.04 -0.55 8.46 7.91 1gg3A1 ARG 219 HA -0.65 0.25 0.65 -0.75 4.34 3.83 1gg3A1 ARG 219 HB2 -0.18 -0.06 0.12 -0.04 1.90 1.73 1gg3A1 ARG 219 HB3 -0.30 0.10 0.21 -0.04 1.80 1.77 1gg3A1 ARG 219 HG2 -0.32 0.07 -0.00 -0.04 1.67 1.38 1gg3A1 ARG 219 HG3 -0.13 -0.09 0.01 -0.04 1.67 1.42 1gg3A1 ARG 219 HD2 -0.11 0.02 -0.01 -0.04 3.22 3.08 1gg3A1 ARG 219 HD3 -0.06 -0.03 -0.01 -0.04 3.22 3.08 1gg3A1 ILE 220 H -0.14 0.52 -1.23 -0.55 8.25 6.86 1gg3A1 ILE 220 HA -0.07 -0.08 0.21 -0.75 4.18 3.48 1gg3A1 ILE 220 HB -0.03 0.01 -0.31 -0.04 1.89 1.52 1gg3A1 ILE 220 HG12 -0.01 -0.07 -0.05 -0.04 1.49 1.32 1gg3A1 ILE 220 HG13 -0.02 0.23 -0.10 -0.04 1.21 1.28 1gg3A1 ILE 220 HG23 0.03 -0.02 -0.27 -0.04 0.93 0.63 1gg3A1 ILE 220 HD13 0.05 -0.00 -0.23 -0.04 0.88 0.67 1gg3A1 ASN 221 H -0.19 0.25 -0.31 -0.55 8.53 7.73 1gg3A1 ASN 221 HA -0.24 0.14 0.71 -0.75 4.76 4.62 1gg3A1 ASN 221 HB2 -0.03 -0.09 -0.28 -0.04 2.88 2.43 1gg3A1 ASN 221 HB3 -0.49 -0.03 -0.09 -0.04 2.79 2.14 1gg3A1 ASN 221 HD21 0.09 -0.01 -0.01 -0.04 7.03 7.06 1gg3A1 ASN 221 HD22 0.12 -0.06 -0.09 -0.04 7.74 7.66 1gg3A1 ARG 222 H -0.74 0.15 0.03 -0.55 8.46 7.35 1gg3A1 ARG 222 HA -0.38 0.21 0.65 -0.75 4.34 4.08 1gg3A1 ARG 222 HB2 -0.24 0.14 -0.26 -0.04 1.90 1.49 1gg3A1 ARG 222 HB3 -0.24 -0.04 0.06 -0.04 1.80 1.54 1gg3A1 ARG 222 HG2 -0.21 0.03 -0.32 -0.04 1.67 1.13 1gg3A1 ARG 222 HG3 -0.17 -0.01 -0.08 -0.04 1.67 1.37 1gg3A1 ARG 222 HD2 -0.11 -0.02 -0.09 -0.04 3.22 2.96 1gg3A1 ARG 222 HD3 -0.14 -0.02 -0.06 -0.04 3.22 2.96 1gg3A1 PHE 223 H -0.25 0.75 0.21 -0.55 8.34 8.49 1gg3A1 PHE 223 HA -0.09 0.24 0.85 -0.75 4.62 4.86 1gg3A1 PHE 223 HB2 -0.13 -0.13 0.21 -0.04 3.15 3.05 1gg3A1 PHE 223 HB3 -0.04 0.17 0.02 -0.04 3.06 3.17 1gg3A1 PHE 223 HD2 -0.01 0.09 -0.05 -0.04 7.28 7.27 1gg3A1 PHE 223 HE2 0.10 -0.02 -0.14 -0.04 7.38 7.28 1gg3A1 PHE 223 HZ 0.20 -0.03 -0.10 -0.04 7.32 7.35 1gg3A1 PRO 224 HA -0.35 0.23 0.43 -0.51 4.44 4.24 1gg3A1 PRO 224 HB2 -0.02 -0.05 0.03 -0.04 2.28 2.20 1gg3A1 PRO 224 HB3 -0.05 0.05 0.06 -0.04 2.02 2.04 1gg3A1 PRO 224 HG2 -0.07 -0.01 0.04 -0.04 2.03 1.95 1gg3A1 PRO 224 HG3 -0.13 -0.00 -0.08 -0.04 2.03 1.78 1gg3A1 PRO 224 HD2 -0.05 0.06 0.27 -0.04 3.68 3.92 1gg3A1 PRO 224 HD3 -0.16 0.70 0.04 -0.04 3.65 4.18 1gg3A1 TRP 225 H -0.32 0.48 0.35 -0.55 7.97 7.93 1gg3A1 TRP 225 HA 0.23 0.02 0.38 -0.75 4.62 4.50 1gg3A1 TRP 225 HB2 0.04 0.03 0.20 -0.04 3.23 3.47 1gg3A1 TRP 225 HB3 0.02 0.11 0.11 -0.04 3.23 3.43 1gg3A1 TRP 225 HD1 0.03 0.22 -0.01 -0.04 7.22 7.41 1gg3A1 TRP 225 HE1 0.03 0.29 -0.20 -0.04 10.20 10.27 1gg3A1 TRP 225 HE3 0.38 0.04 0.04 -0.04 7.59 8.00 1gg3A1 TRP 225 HZ2 0.02 -0.07 -0.03 -0.04 7.44 7.32 1gg3A1 TRP 225 HZ3 0.16 -0.05 -0.05 -0.04 7.13 7.14 1gg3A1 TRP 225 HH2 0.06 -0.09 -0.05 -0.04 7.19 7.08 1gg3A1 PRO 226 HA 0.19 0.15 0.48 -0.51 4.44 4.74 1gg3A1 PRO 226 HB2 0.09 -0.04 0.00 -0.04 2.28 2.29 1gg3A1 PRO 226 HB3 0.09 -0.02 0.16 -0.04 2.02 2.21 1gg3A1 PRO 226 HG2 0.09 -0.11 0.06 -0.04 2.03 2.04 1gg3A1 PRO 226 HG3 0.10 0.45 0.10 -0.04 2.03 2.63 1gg3A1 PRO 226 HD2 0.14 0.02 0.04 -0.04 3.68 3.84 1gg3A1 PRO 226 HD3 0.30 0.15 0.18 -0.04 3.65 4.24 1gg3A1 LYS 227 H 0.16 0.30 -1.23 -0.55 8.42 7.10 1gg3A1 LYS 227 HA 0.10 0.03 0.65 -0.75 4.32 4.35 1gg3A1 LYS 227 HB2 0.06 -0.15 -0.07 -0.04 1.87 1.67 1gg3A1 LYS 227 HB3 0.08 0.15 0.05 -0.04 1.79 2.02 1gg3A1 LYS 227 HG2 0.05 -0.04 0.04 -0.04 1.46 1.48 1gg3A1 LYS 227 HG3 0.08 0.03 0.09 -0.04 1.46 1.62 1gg3A1 LYS 227 HD2 0.06 0.04 -0.01 -0.04 1.69 1.74 1gg3A1 LYS 227 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.59 1gg3A1 LYS 227 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.95 1gg3A1 LYS 227 HE3 0.04 -0.09 -0.02 -0.04 2.99 2.88 1gg3A1 VAL 228 H 0.24 0.47 -0.18 -0.55 8.24 8.22 1gg3A1 VAL 228 HA 0.13 0.11 0.88 -0.75 4.13 4.49 1gg3A1 VAL 228 HB 0.43 0.14 0.16 -0.04 2.12 2.81 1gg3A1 VAL 228 HG13 0.15 -0.06 -0.13 -0.04 0.97 0.89 1gg3A1 VAL 228 HG23 0.18 0.03 -0.25 -0.04 0.95 0.86 1gg3A1 LEU 229 H 0.08 0.49 0.33 -0.55 8.37 8.72 1gg3A1 LEU 229 HA 0.09 0.23 0.97 -0.75 4.35 4.88 1gg3A1 LEU 229 HB2 0.05 0.07 0.11 -0.04 1.64 1.83 1gg3A1 LEU 229 HB3 0.05 -0.06 0.09 -0.04 1.64 1.68 1gg3A1 LEU 229 HG 0.07 -0.03 -0.06 -0.04 1.64 1.58 1gg3A1 LEU 229 HD13 0.04 -0.02 0.02 -0.04 0.93 0.92 1gg3A1 LEU 229 HD23 0.09 0.04 -0.07 -0.04 0.89 0.90 1gg3A1 LYS 230 H 0.05 0.25 0.21 -0.55 8.42 8.38 1gg3A1 LYS 230 HA 0.06 0.10 0.50 -0.75 4.32 4.22 1gg3A1 LYS 230 HB2 0.04 0.15 -0.03 -0.04 1.87 1.99 1gg3A1 LYS 230 HB3 0.03 -0.07 -0.07 -0.04 1.79 1.64 1gg3A1 LYS 230 HG2 0.08 0.02 -0.42 -0.04 1.46 1.10 1gg3A1 LYS 230 HG3 0.09 0.02 0.03 -0.04 1.46 1.56 1gg3A1 LYS 230 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.61 1gg3A1 LYS 230 HD3 0.00 -0.03 -0.14 -0.04 1.68 1.47 1gg3A1 LYS 230 HE2 0.03 -0.02 -0.20 -0.04 2.99 2.76 1gg3A1 LYS 230 HE3 0.03 0.03 -0.07 -0.04 2.99 2.94 1gg3A1 ILE 231 H 0.19 0.27 0.20 -0.55 8.25 8.36 1gg3A1 ILE 231 HA 0.13 0.30 1.03 -0.75 4.18 4.89 1gg3A1 ILE 231 HB 0.39 -0.01 0.07 -0.04 1.89 2.30 1gg3A1 ILE 231 HG12 0.22 0.06 -0.15 -0.04 1.49 1.58 1gg3A1 ILE 231 HG13 0.08 -0.08 -0.34 -0.04 1.21 0.83 1gg3A1 ILE 231 HG23 0.63 -0.02 -0.02 -0.04 0.93 1.48 1gg3A1 ILE 231 HD13 0.17 0.00 -0.18 -0.04 0.88 0.83 1gg3A1 SER 232 H 0.10 0.55 0.38 -0.55 8.46 8.94 1gg3A1 SER 232 HA -0.11 0.11 0.68 -0.75 4.49 4.41 1gg3A1 SER 232 HB2 -0.06 -0.03 0.10 -0.04 3.95 3.91 1gg3A1 SER 232 HB3 0.05 0.10 -0.23 -0.04 3.93 3.81 1gg3A1 TYR 233 H -0.28 0.27 0.24 -0.55 8.29 7.97 1gg3A1 TYR 233 HA -0.10 0.27 0.77 -0.75 4.56 4.74 1gg3A1 TYR 233 HB2 0.02 0.16 0.04 -0.04 3.06 3.24 1gg3A1 TYR 233 HB3 0.14 -0.03 -0.16 -0.04 2.98 2.89 1gg3A1 TYR 233 HD2 -0.48 0.03 -0.10 -0.04 7.15 6.56 1gg3A1 TYR 233 HE2 -0.68 -0.01 -0.01 -0.04 6.85 6.11 1gg3A1 LYS 234 H 0.01 0.59 0.17 -0.55 8.42 8.64 1gg3A1 LYS 234 HA -0.22 0.07 0.72 -0.75 4.32 4.14 1gg3A1 LYS 234 HB2 0.04 0.04 -0.19 -0.04 1.87 1.73 1gg3A1 LYS 234 HB3 0.12 -0.02 0.09 -0.04 1.79 1.93 1gg3A1 LYS 234 HG2 -0.08 -0.00 0.07 -0.04 1.46 1.41 1gg3A1 LYS 234 HG3 -0.02 0.02 -0.02 -0.04 1.46 1.40 1gg3A1 LYS 234 HD2 0.05 -0.01 -0.09 -0.04 1.69 1.60 1gg3A1 LYS 234 HD3 -0.00 -0.04 -0.20 -0.04 1.68 1.39 1gg3A1 LYS 234 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1gg3A1 LYS 234 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 1gg3A1 ARG 235 H -0.03 0.14 0.11 -0.55 8.46 8.13 1gg3A1 ARG 235 HA 0.12 0.01 0.36 -0.75 4.34 4.08 1gg3A1 ARG 235 HB2 0.05 0.20 -0.15 -0.04 1.90 1.96 1gg3A1 ARG 235 HB3 0.08 -0.26 0.27 -0.04 1.80 1.85 1gg3A1 ARG 235 HG2 -0.01 0.01 -0.05 -0.04 1.67 1.58 1gg3A1 ARG 235 HG3 0.02 0.05 0.01 -0.04 1.67 1.71 1gg3A1 ARG 235 HD2 -0.01 0.04 0.04 -0.04 3.22 3.25 1gg3A1 ARG 235 HD3 0.05 -0.06 0.10 -0.04 3.22 3.26 1gg3A1 SER 236 H 0.10 0.15 0.11 -0.55 8.46 8.28 1gg3A1 SER 236 HA 0.12 0.08 0.10 -0.75 4.49 4.03 1gg3A1 SER 236 HB2 0.06 0.55 0.08 -0.04 3.95 4.59 1gg3A1 SER 236 HB3 0.09 -0.15 -0.09 -0.04 3.93 3.73 1gg3A1 SER 237 H 0.06 0.47 -0.86 -0.55 8.46 7.58 1gg3A1 SER 237 HA -0.10 0.28 1.22 -0.75 4.49 5.13 1gg3A1 SER 237 HB2 -0.44 0.04 0.03 -0.04 3.95 3.54 1gg3A1 SER 237 HB3 -0.00 -0.08 -0.01 -0.04 3.93 3.79 1gg3A1 PHE 238 H -0.11 0.63 0.40 -0.55 8.34 8.71 1gg3A1 PHE 238 HA -0.07 0.21 0.98 -0.75 4.62 4.99 1gg3A1 PHE 238 HB2 0.02 -0.06 -0.02 -0.04 3.15 3.05 1gg3A1 PHE 238 HB3 0.06 -0.07 0.08 -0.04 3.06 3.09 1gg3A1 PHE 238 HD2 0.15 -0.01 -0.08 -0.04 7.28 7.30 1gg3A1 PHE 238 HE2 0.17 -0.00 -0.11 -0.04 7.38 7.40 1gg3A1 PHE 238 HZ 0.15 0.03 -0.11 -0.04 7.32 7.35 1gg3A1 PHE 239 H -0.56 0.80 0.39 -0.55 8.34 8.42 1gg3A1 PHE 239 HA -0.31 0.23 1.06 -0.75 4.62 4.84 1gg3A1 PHE 239 HB2 -0.13 -0.07 -0.07 -0.04 3.15 2.84 1gg3A1 PHE 239 HB3 -0.14 0.05 -0.16 -0.04 3.06 2.77 1gg3A1 PHE 239 HD2 -0.09 0.06 -0.12 -0.04 7.28 7.09 1gg3A1 PHE 239 HE2 -0.04 -0.06 -0.08 -0.04 7.38 7.15 1gg3A1 PHE 239 HZ -0.02 -0.04 -0.08 -0.04 7.32 7.14 1gg3A1 ILE 240 H -0.14 0.41 0.25 -0.55 8.25 8.21 1gg3A1 ILE 240 HA -0.07 0.28 1.03 -0.75 4.18 4.67 1gg3A1 ILE 240 HB -0.12 0.08 0.01 -0.04 1.89 1.82 1gg3A1 ILE 240 HG12 -0.07 -0.02 0.10 -0.04 1.49 1.47 1gg3A1 ILE 240 HG13 -0.22 -0.10 0.13 -0.04 1.21 0.98 1gg3A1 ILE 240 HG23 0.05 -0.01 -0.02 -0.04 0.93 0.91 1gg3A1 ILE 240 HD13 -0.51 -0.01 -0.06 -0.04 0.88 0.26 1gg3A1 LYS 241 H 0.01 0.50 0.37 -0.55 8.42 8.74 1gg3A1 LYS 241 HA -0.03 0.17 1.08 -0.75 4.32 4.79 1gg3A1 LYS 241 HB2 -0.00 -0.07 -0.02 -0.04 1.87 1.74 1gg3A1 LYS 241 HB3 -0.03 0.12 0.10 -0.04 1.79 1.94 1gg3A1 LYS 241 HG2 -0.06 0.05 -0.37 -0.04 1.46 1.03 1gg3A1 LYS 241 HG3 -0.01 -0.00 -0.54 -0.04 1.46 0.87 1gg3A1 LYS 241 HD2 -0.02 -0.02 -0.15 -0.04 1.69 1.46 1gg3A1 LYS 241 HD3 -0.07 0.01 -0.12 -0.04 1.68 1.45 1gg3A1 LYS 241 HE2 -0.14 -0.01 -0.21 -0.04 2.99 2.59 1gg3A1 LYS 241 HE3 0.01 0.02 -0.26 -0.04 2.99 2.72 1gg3A1 ILE 242 H 0.01 0.64 0.09 -0.55 8.25 8.44 1gg3A1 ILE 242 HA 0.04 -0.03 0.28 -0.75 4.18 3.71 1gg3A1 ILE 242 HB 0.05 0.08 0.32 -0.04 1.89 2.30 1gg3A1 ILE 242 HG12 0.06 0.05 -0.01 -0.04 1.49 1.55 1gg3A1 ILE 242 HG13 0.06 -0.02 0.09 -0.04 1.21 1.29 1gg3A1 ILE 242 HG23 0.08 0.04 -0.23 -0.04 0.93 0.78 1gg3A1 ILE 242 HD13 0.04 0.01 0.07 -0.04 0.88 0.96 1gg3A1 ARG 243 H 0.06 0.08 0.11 -0.55 8.46 8.16 1gg3A1 ARG 243 HA 0.06 0.14 0.41 -0.75 4.34 4.20 1gg3A1 ARG 243 HB2 0.07 0.16 -0.05 -0.04 1.90 2.04 1gg3A1 ARG 243 HB3 0.05 -0.09 0.01 -0.04 1.80 1.73 1gg3A1 ARG 243 HG2 0.06 -0.01 0.02 -0.04 1.67 1.70 1gg3A1 ARG 243 HG3 0.05 0.04 0.02 -0.04 1.67 1.74 1gg3A1 ARG 243 HD2 0.05 -0.01 0.11 -0.04 3.22 3.33 1gg3A1 ARG 243 HD3 0.04 -0.02 0.03 -0.04 3.22 3.23 1gg3A1 PRO 244 HA 0.07 0.14 0.51 -0.51 4.44 4.66 1gg3A1 PRO 244 HB2 -0.03 0.03 -0.04 -0.04 2.28 2.21 1gg3A1 PRO 244 HB3 0.06 -0.04 0.09 -0.04 2.02 2.10 1gg3A1 PRO 244 HG2 0.23 0.04 -0.17 -0.04 2.03 2.09 1gg3A1 PRO 244 HG3 0.14 -0.29 -0.24 -0.04 2.03 1.59 1gg3A1 PRO 244 HD2 0.06 0.26 -0.02 -0.04 3.68 3.93 1gg3A1 PRO 244 HD3 0.08 0.12 -0.02 -0.04 3.65 3.80 1gg3A1 GLY 245 H 0.03 0.07 -0.62 -0.55 8.43 7.37 1gg3A1 GLY 245 HA2 0.01 0.06 0.26 -0.51 4.01 3.83 1gg3A1 GLY 245 HA3 -0.00 0.12 0.57 -0.51 4.01 4.19 1gg3A1 GLU 246 H -0.04 0.27 -0.17 -0.55 8.60 8.12 1gg3A1 GLU 246 HA -0.03 0.21 0.85 -0.75 4.29 4.57 1gg3A1 GLU 246 HB2 -0.04 0.03 0.06 -0.04 2.09 2.10 1gg3A1 GLU 246 HB3 -0.07 -0.15 0.18 -0.04 1.99 1.90 1gg3A1 GLU 246 HG2 -0.04 -0.02 0.00 -0.04 2.34 2.25 1gg3A1 GLU 246 HG3 -0.04 -0.03 -0.08 -0.04 2.34 2.15 1gg3A1 GLN 247 H -0.15 0.08 0.06 -0.55 8.47 7.93 1gg3A1 GLN 247 HA -0.13 -0.05 0.38 -0.75 4.36 3.80 1gg3A1 GLN 247 HB2 -0.67 0.04 0.10 -0.04 2.15 1.58 1gg3A1 GLN 247 HB3 -0.40 -0.03 0.16 -0.04 2.02 1.71 1gg3A1 GLN 247 HG2 -0.37 0.03 0.16 -0.04 2.40 2.18 1gg3A1 GLN 247 HG3 -1.92 -0.02 0.08 -0.04 2.39 0.49 1gg3A1 GLN 247 HE21 -0.16 0.04 0.07 -0.04 6.97 6.88 1gg3A1 GLN 247 HE22 -0.42 -0.00 0.07 -0.04 7.69 7.30 1gg3A1 GLU 248 H -0.02 0.00 0.23 -0.55 8.60 8.27 1gg3A1 GLU 248 HA 0.04 0.16 0.36 -0.75 4.29 4.10 1gg3A1 GLU 248 HB2 0.02 0.02 0.18 -0.04 2.09 2.27 1gg3A1 GLU 248 HB3 0.04 -0.05 0.09 -0.04 1.99 2.03 1gg3A1 GLU 248 HG2 0.02 -0.02 0.08 -0.04 2.34 2.38 1gg3A1 GLU 248 HG3 0.04 -0.08 0.13 -0.04 2.34 2.38 1gg3A1 GLN 249 H 0.06 0.12 0.08 -0.55 8.47 8.19 1gg3A1 GLN 249 HA 0.06 -0.00 0.36 -0.75 4.36 4.02 1gg3A1 GLN 249 HB2 0.25 0.21 0.02 -0.04 2.15 2.58 1gg3A1 GLN 249 HB3 0.07 -0.02 0.03 -0.04 2.02 2.06 1gg3A1 GLN 249 HG2 0.07 -0.06 -0.13 -0.04 2.40 2.24 1gg3A1 GLN 249 HG3 0.08 -0.00 -0.06 -0.04 2.39 2.36 1gg3A1 GLN 249 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 1gg3A1 GLN 249 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.64 1gg3A1 TYR 250 H 0.55 0.74 0.24 -0.55 8.29 9.28 1gg3A1 TYR 250 HA -0.00 -0.09 0.30 -0.75 4.56 4.02 1gg3A1 TYR 250 HB2 0.01 0.37 0.09 -0.04 3.06 3.49 1gg3A1 TYR 250 HB3 0.01 -0.15 -0.00 -0.04 2.98 2.80 1gg3A1 TYR 250 HD2 0.00 0.10 0.10 -0.04 7.15 7.31 1gg3A1 TYR 250 HE2 -0.00 -0.02 0.02 -0.04 6.85 6.80 1gg3A1 GLU 251 H 0.03 0.10 -0.05 -0.55 8.60 8.14 1gg3A1 GLU 251 HA 0.06 0.03 0.53 -0.75 4.29 4.16 1gg3A1 GLU 251 HB2 0.01 -0.01 0.11 -0.04 2.09 2.15 1gg3A1 GLU 251 HB3 0.02 -0.01 0.18 -0.04 1.99 2.13 1gg3A1 GLU 251 HG2 0.05 -0.00 0.11 -0.04 2.34 2.45 1gg3A1 GLU 251 HG3 0.04 0.29 -0.29 -0.04 2.34 2.34 1gg3A1 SER 252 H 0.08 0.12 -0.16 -0.55 8.46 7.96 1gg3A1 SER 252 HA 0.00 0.03 0.28 -0.75 4.49 4.05 1gg3A1 SER 252 HB2 0.09 -0.01 0.04 -0.04 3.95 4.03 1gg3A1 SER 252 HB3 0.06 0.13 -0.10 -0.04 3.93 3.98 1gg3A1 THR 253 H -0.03 0.13 -0.01 -0.55 8.28 7.81 1gg3A1 THR 253 HA -0.06 0.34 0.88 -0.75 4.39 4.79 1gg3A1 THR 253 HB -0.12 -0.10 0.10 -0.04 4.32 4.16 1gg3A1 THR 253 HG23 -0.18 0.00 -0.16 -0.04 1.22 0.83 1gg3A1 ILE 254 H -0.10 0.24 0.16 -0.55 8.25 8.00 1gg3A1 ILE 254 HA -0.12 0.04 0.67 -0.75 4.18 4.02 1gg3A1 ILE 254 HB -0.19 0.00 0.05 -0.04 1.89 1.71 1gg3A1 ILE 254 HG12 0.11 0.02 -0.00 -0.04 1.49 1.58 1gg3A1 ILE 254 HG13 -0.00 -0.05 -0.01 -0.04 1.21 1.12 1gg3A1 ILE 254 HG23 -0.34 0.02 0.03 -0.04 0.93 0.59 1gg3A1 ILE 254 HD13 -0.11 -0.01 -0.03 -0.04 0.88 0.69 1gg3A1 GLY 255 H -0.25 0.14 0.30 -0.55 8.43 8.07 1gg3A1 GLY 255 HA2 0.12 0.37 1.16 -0.51 4.01 5.15 1gg3A1 GLY 255 HA3 0.30 -0.00 0.38 -0.51 4.01 4.17 1gg3A1 PHE 256 H 0.08 0.61 0.44 -0.55 8.34 8.91 1gg3A1 PHE 256 HA 0.07 0.12 0.99 -0.75 4.62 5.05 1gg3A1 PHE 256 HB2 0.17 -0.06 -0.01 -0.04 3.15 3.21 1gg3A1 PHE 256 HB3 0.09 0.06 0.15 -0.04 3.06 3.32 1gg3A1 PHE 256 HD2 0.15 0.02 -0.19 -0.04 7.28 7.21 1gg3A1 PHE 256 HE2 0.05 0.00 -0.18 -0.04 7.38 7.21 1gg3A1 PHE 256 HZ 0.17 0.01 -0.16 -0.04 7.32 7.30 1gg3A1 LYS 257 H 0.19 0.57 0.29 -0.55 8.42 8.92 1gg3A1 LYS 257 HA 0.07 0.34 1.23 -0.75 4.32 5.20 1gg3A1 LYS 257 HB2 0.05 0.07 0.03 -0.04 1.87 1.99 1gg3A1 LYS 257 HB3 0.06 -0.11 -0.14 -0.04 1.79 1.56 1gg3A1 LYS 257 HG2 0.05 -0.08 -0.07 -0.04 1.46 1.32 1gg3A1 LYS 257 HG3 0.07 -0.07 0.08 -0.04 1.46 1.50 1gg3A1 LYS 257 HD2 0.04 -0.06 -0.15 -0.04 1.69 1.49 1gg3A1 LYS 257 HD3 0.05 0.23 -0.50 -0.04 1.68 1.42 1gg3A1 LYS 257 HE2 0.05 0.02 -0.07 -0.04 2.99 2.95 1gg3A1 LYS 257 HE3 0.04 -0.07 -0.07 -0.04 2.99 2.85 1gg3A1 LEU 258 H 0.07 0.34 0.20 -0.55 8.37 8.44 1gg3A1 LEU 258 HA 0.04 0.19 0.73 -0.75 4.35 4.55 1gg3A1 LEU 258 HB2 0.04 -0.02 0.05 -0.04 1.64 1.67 1gg3A1 LEU 258 HB3 0.00 -0.05 0.09 -0.04 1.64 1.65 1gg3A1 LEU 258 HG 0.01 0.14 -0.07 -0.04 1.64 1.67 1gg3A1 LEU 258 HD13 0.11 -0.05 -0.18 -0.04 0.93 0.77 1gg3A1 LEU 258 HD23 -0.06 -0.03 -0.30 -0.04 0.89 0.46 1gg3A1 PRO 259 HA 0.01 0.09 0.42 -0.51 4.44 4.46 1gg3A1 PRO 259 HB2 -0.03 -0.07 0.08 -0.04 2.28 2.23 1gg3A1 PRO 259 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1gg3A1 PRO 259 HG2 -0.02 0.06 0.09 -0.04 2.03 2.11 1gg3A1 PRO 259 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 1gg3A1 PRO 259 HD2 -0.02 0.03 0.23 -0.04 3.68 3.89 1gg3A1 PRO 259 HD3 0.01 0.25 0.25 -0.04 3.65 4.12 1gg3A1 SER 260 H -0.02 0.10 -0.16 -0.55 8.46 7.84 1gg3A1 SER 260 HA 0.04 0.27 0.74 -0.75 4.49 4.78 1gg3A1 SER 260 HB2 -0.12 -0.01 0.18 -0.04 3.95 3.96 1gg3A1 SER 260 HB3 -0.06 0.19 -0.16 -0.04 3.93 3.86 1gg3A1 TYR 261 H 0.10 0.25 0.11 -0.55 8.29 8.20 1gg3A1 TYR 261 HA 0.10 0.31 0.15 -0.75 4.56 4.36 1gg3A1 TYR 261 HB2 0.16 0.08 0.02 -0.04 3.06 3.28 1gg3A1 TYR 261 HB3 0.07 -0.05 0.01 -0.04 2.98 2.97 1gg3A1 TYR 261 HD2 0.08 0.00 -0.11 -0.04 7.15 7.09 1gg3A1 TYR 261 HE2 0.04 0.05 -0.03 -0.04 6.85 6.87 1gg3A1 ARG 262 H -0.61 0.01 -0.20 -0.55 8.46 7.11 1gg3A1 ARG 262 HA -0.33 0.15 0.39 -0.75 4.34 3.79 1gg3A1 ARG 262 HB2 -0.63 -0.00 0.08 -0.04 1.90 1.31 1gg3A1 ARG 262 HB3 -0.27 -0.07 0.06 -0.04 1.80 1.48 1gg3A1 ARG 262 HG2 -0.15 0.06 -0.12 -0.04 1.67 1.42 1gg3A1 ARG 262 HG3 -0.19 0.02 0.01 -0.04 1.67 1.47 1gg3A1 ARG 262 HD2 -0.15 -0.03 -0.01 -0.04 3.22 2.99 1gg3A1 ARG 262 HD3 -0.11 0.10 -0.02 -0.04 3.22 3.16 1gg3A1 ALA 263 H -0.14 -0.00 -0.22 -0.55 8.40 7.49 1gg3A1 ALA 263 HA -0.08 0.14 0.33 -0.75 4.34 3.98 1gg3A1 ALA 263 HB3 -0.05 0.04 0.09 -0.04 1.41 1.45 1gg3A1 ALA 264 H -0.01 0.40 -0.30 -0.55 8.40 7.94 1gg3A1 ALA 264 HA -0.02 0.01 0.32 -0.75 4.34 3.90 1gg3A1 ALA 264 HB3 0.13 0.03 -0.09 -0.04 1.41 1.44 1gg3A1 LYS 265 H -0.12 0.72 -0.17 -0.55 8.42 8.29 1gg3A1 LYS 265 HA -0.83 0.01 0.38 -0.75 4.32 3.12 1gg3A1 LYS 265 HB2 -0.17 0.04 0.12 -0.04 1.87 1.82 1gg3A1 LYS 265 HB3 -0.03 0.05 0.12 -0.04 1.79 1.88 1gg3A1 LYS 265 HG2 0.17 -0.01 -0.08 -0.04 1.46 1.50 1gg3A1 LYS 265 HG3 -0.09 -0.02 0.04 -0.04 1.46 1.35 1gg3A1 LYS 265 HD2 0.28 -0.03 -0.01 -0.04 1.69 1.89 1gg3A1 LYS 265 HD3 0.17 0.00 -0.03 -0.04 1.68 1.78 1gg3A1 LYS 265 HE2 0.24 0.00 -0.03 -0.04 2.99 3.16 1gg3A1 LYS 265 HE3 0.31 0.00 -0.01 -0.04 2.99 3.25 1gg3A1 LYS 266 H -0.06 0.54 -0.37 -0.55 8.42 7.99 1gg3A1 LYS 266 HA 0.02 -0.00 0.39 -0.75 4.32 3.97 1gg3A1 LYS 266 HB2 -0.05 0.03 0.08 -0.04 1.87 1.89 1gg3A1 LYS 266 HB3 -0.02 0.27 0.26 -0.04 1.79 2.25 1gg3A1 LYS 266 HG2 0.06 -0.02 -0.16 -0.04 1.46 1.30 1gg3A1 LYS 266 HG3 -0.01 -0.09 -0.03 -0.04 1.46 1.29 1gg3A1 LYS 266 HD2 -0.11 -0.01 0.01 -0.04 1.69 1.54 1gg3A1 LYS 266 HD3 -0.10 -0.07 -0.02 -0.04 1.68 1.44 1gg3A1 LYS 266 HE2 -0.26 -0.09 -0.06 -0.04 2.99 2.54 1gg3A1 LYS 266 HE3 -0.26 0.05 -0.03 -0.04 2.99 2.71 1gg3A1 LEU 267 H -0.04 0.68 0.06 -0.55 8.37 8.52 1gg3A1 LEU 267 HA -0.26 -0.01 0.34 -0.75 4.35 3.67 1gg3A1 LEU 267 HB2 -0.18 0.03 0.05 -0.04 1.64 1.51 1gg3A1 LEU 267 HB3 -0.33 0.05 0.09 -0.04 1.64 1.40 1gg3A1 LEU 267 HG -1.05 -0.00 -0.23 -0.04 1.64 0.32 1gg3A1 LEU 267 HD13 -0.77 -0.01 -0.06 -0.04 0.93 0.04 1gg3A1 LEU 267 HD23 -0.56 -0.01 -0.11 -0.04 0.89 0.17 1gg3A1 TRP 268 H 0.06 0.75 -0.27 -0.55 7.97 7.96 1gg3A1 TRP 268 HA 0.16 -0.03 0.29 -0.75 4.62 4.28 1gg3A1 TRP 268 HB2 0.16 -0.02 -0.04 -0.04 3.23 3.29 1gg3A1 TRP 268 HB3 -0.24 0.09 0.11 -0.04 3.23 3.15 1gg3A1 TRP 268 HD1 0.35 -0.07 -0.27 -0.04 7.22 7.19 1gg3A1 TRP 268 HE1 0.16 0.26 -0.09 -0.04 10.20 10.50 1gg3A1 TRP 268 HE3 -0.11 0.14 -0.01 -0.04 7.59 7.56 1gg3A1 TRP 268 HZ2 0.12 0.02 0.01 -0.04 7.44 7.55 1gg3A1 TRP 268 HZ3 0.11 -0.04 -0.03 -0.04 7.13 7.13 1gg3A1 TRP 268 HH2 0.12 -0.03 -0.01 -0.04 7.19 7.22 1gg3A1 LYS 269 H 0.01 0.51 -0.37 -0.55 8.42 8.02 1gg3A1 LYS 269 HA -0.76 -0.01 0.43 -0.75 4.32 3.22 1gg3A1 LYS 269 HB2 0.03 0.28 0.22 -0.04 1.87 2.36 1gg3A1 LYS 269 HB3 -0.02 0.01 0.14 -0.04 1.79 1.88 1gg3A1 LYS 269 HG2 -0.06 -0.05 -0.06 -0.04 1.46 1.25 1gg3A1 LYS 269 HG3 -0.21 -0.04 0.04 -0.04 1.46 1.21 1gg3A1 LYS 269 HD2 0.16 -0.01 -0.02 -0.04 1.69 1.77 1gg3A1 LYS 269 HD3 0.07 0.02 -0.03 -0.04 1.68 1.70 1gg3A1 LYS 269 HE2 0.08 -0.03 -0.02 -0.04 2.99 2.98 1gg3A1 LYS 269 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 1gg3A1 VAL 270 H -0.04 0.64 0.03 -0.55 8.24 8.32 1gg3A1 VAL 270 HA 0.09 -0.01 0.35 -0.75 4.13 3.81 1gg3A1 VAL 270 HB -0.05 0.04 0.07 -0.04 2.12 2.15 1gg3A1 VAL 270 HG13 0.28 -0.02 -0.07 -0.04 0.97 1.12 1gg3A1 VAL 270 HG23 0.18 0.10 -0.01 -0.04 0.95 1.18 1gg3A1 CYS 271 H -0.10 0.68 -0.13 -0.55 8.50 8.40 1gg3A1 CYS 271 HA 0.08 -0.04 0.33 -0.75 4.58 4.20 1gg3A1 CYS 271 HB2 0.05 0.13 0.10 -0.04 2.97 3.20 1gg3A1 CYS 271 HB3 0.30 -0.02 -0.05 -0.04 2.97 3.15 1gg3A1 VAL 272 H -0.35 0.55 -0.17 -0.55 8.24 7.72 1gg3A1 VAL 272 HA -0.17 0.01 0.32 -0.75 4.13 3.54 1gg3A1 VAL 272 HB -0.49 0.07 0.07 -0.04 2.12 1.73 1gg3A1 VAL 272 HG13 -0.15 -0.02 -0.05 -0.04 0.97 0.71 1gg3A1 VAL 272 HG23 -0.81 0.13 0.08 -0.04 0.95 0.31 1gg3A1 GLU 273 H -0.13 0.41 -0.39 -0.55 8.60 7.94 1gg3A1 GLU 273 HA -0.09 0.01 0.43 -0.75 4.29 3.88 1gg3A1 GLU 273 HB2 0.08 0.15 0.20 -0.04 2.09 2.47 1gg3A1 GLU 273 HB3 0.19 -0.08 -0.02 -0.04 1.99 2.05 1gg3A1 GLU 273 HG2 -0.10 -0.08 -0.01 -0.04 2.34 2.11 1gg3A1 GLU 273 HG3 -0.13 0.34 0.06 -0.04 2.34 2.57 1gg3A1 HIS 274 H 0.13 0.62 0.06 -0.55 8.41 8.68 1gg3A1 HIS 274 HA -0.31 -0.03 0.38 -0.75 4.63 3.92 1gg3A1 HIS 274 HB2 -0.27 0.06 0.12 -0.04 3.26 3.12 1gg3A1 HIS 274 HB3 -0.18 0.06 -0.12 -0.04 3.20 2.92 1gg3A1 HIS 274 HD2 0.38 -0.04 -0.29 -0.04 6.97 6.98 1gg3A1 HIS 274 HE1 0.25 0.02 -0.04 -0.04 7.75 7.94 1gg3A1 HIS 275 H -0.76 0.59 -0.08 -0.55 8.41 7.61 1gg3A1 HIS 275 HA -1.33 0.03 0.34 -0.75 4.63 2.92 1gg3A1 HIS 275 HB2 -0.91 -0.09 0.08 -0.04 3.26 2.30 1gg3A1 HIS 275 HB3 -0.38 0.09 0.05 -0.04 3.20 2.91 1gg3A1 HIS 275 HD2 0.61 -0.05 0.07 -0.04 6.97 7.55 1gg3A1 HIS 275 HE1 0.04 -0.08 -0.04 -0.04 7.75 7.64 1gg3A1 THR 276 H -0.26 0.21 -0.90 -0.55 8.28 6.78 1gg3A1 THR 276 HA -0.20 0.13 0.74 -0.75 4.39 4.31 1gg3A1 THR 276 HB -0.14 0.10 0.14 -0.04 4.32 4.37 1gg3A1 THR 276 HG23 -0.11 -0.06 -0.05 -0.04 1.22 0.96 1gg3A1 PHE 277 H -0.41 0.45 0.11 -0.55 8.34 7.95 1gg3A1 PHE 277 HA -0.56 0.02 0.59 -0.75 4.62 3.91 1gg3A1 PHE 277 HB2 -1.33 0.01 0.04 -0.04 3.15 1.83 1gg3A1 PHE 277 HB3 -1.81 0.03 0.05 -0.04 3.06 1.30 1gg3A1 PHE 277 HD2 -1.53 0.02 -0.10 -0.04 7.28 5.64 1gg3A1 PHE 277 HE2 -0.20 -0.06 -0.10 -0.04 7.38 6.99 1gg3A1 PHE 277 HZ -0.76 -0.13 -0.13 -0.04 7.32 6.26 1gg3A1 PHE 278 H -0.28 0.50 -0.20 -0.55 8.34 7.80 1gg3A1 PHE 278 HA -0.25 0.05 0.89 -0.75 4.62 4.56 1gg3A1 PHE 278 HB2 -0.09 0.13 0.05 -0.04 3.15 3.20 1gg3A1 PHE 278 HB3 0.02 -0.08 0.02 -0.04 3.06 2.98 1gg3A1 PHE 278 HD2 -0.09 0.11 -0.02 -0.04 7.28 7.23 1gg3A1 PHE 278 HE2 0.07 -0.05 -0.10 -0.04 7.38 7.26 1gg3A1 PHE 278 HZ 0.26 -0.04 -0.23 -0.04 7.32 7.26 1gg3A1 ARG 279 H -0.01 0.06 0.01 -0.55 8.46 7.96 1gg3A1 ARG 279 HA -0.07 0.13 0.15 -0.75 4.34 3.80 1gg3A1 ARG 279 HB2 -0.03 -0.00 0.07 -0.04 1.90 1.89 1gg3A1 ARG 279 HB3 0.02 -0.03 0.08 -0.04 1.80 1.84 1gg3A1 ARG 279 HG2 0.01 -0.04 0.04 -0.04 1.67 1.63 1gg3A1 ARG 279 HG3 0.02 0.02 0.06 -0.04 1.67 1.73 1gg3A1 ARG 279 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.15 1gg3A1 ARG 279 HD3 -0.00 -0.03 0.04 -0.04 3.22 3.18