============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 3 0.900 25.260 -11.104 12.617 -99.200 -91.000 TYR 7 0.840 25.628 4.251 16.800 -99.200 -91.000 PHE 8 1.000 17.433 3.089 13.897 -99.200 -91.000 PHE 9 1.000 22.501 9.319 15.946 -99.200 -91.000 PHE 22 1.000 21.019 13.824 20.143 -99.200 -91.000 TYR 27 0.840 17.806 -0.512 18.273 -99.200 -91.000 PHE 33 1.000 25.711 -0.572 20.333 -99.200 -91.000 PHE 36 1.000 23.331 12.517 25.591 -99.200 -91.000 TRP 51 1.040 26.204 -7.323 23.919 -99.200 -91.000 TRP6 51 1.020 26.627 -5.578 22.374 -99.200 -91.000 TYR 59 0.840 32.285 2.329 23.391 -99.200 -91.000 TRP 60 1.040 31.430 3.244 28.729 -99.200 -91.000 TRP6 60 1.020 29.442 2.820 27.500 -99.200 -91.000 HIS 70 0.900 26.734 11.887 16.104 -99.200 -91.000 HIS 74 0.900 20.310 15.346 14.870 -99.200 -91.000 TYR 84 0.840 18.768 25.538 4.126 -99.200 -91.000 TYR 85 0.840 12.160 22.955 3.988 -99.200 -91.000 HIS 93 0.900 8.908 23.179 12.352 -99.200 -91.000 TYR 99 0.840 25.669 7.432 11.966 -99.200 -91.000 TRP 107 1.040 30.541 -12.143 11.241 -99.200 -91.000 TRP6 107 1.020 31.523 -12.156 13.392 -99.200 -91.000 PHE 109 1.000 30.362 -1.600 2.672 -99.200 -91.000 TYR 113 0.840 22.351 1.166 6.621 -99.200 -91.000 HIS 114 0.900 24.331 10.530 7.245 -99.200 -91.000 TYR 116 0.840 19.270 15.652 8.923 -99.200 -91.000 TYR 118 0.840 12.517 20.728 8.979 -99.200 -91.000 TYR 123 0.840 17.226 18.797 3.996 -99.200 -91.000 TRP 133 1.040 25.892 13.785 -0.422 -99.200 -91.000 TRP6 133 1.020 25.583 12.875 1.745 -99.200 -91.000 HIS 145 0.900 24.444 22.483 -5.548 -99.200 -91.000 TRP 147 1.040 26.328 18.229 3.982 -99.200 -91.000 TRP6 147 1.020 24.790 16.544 4.568 -99.200 -91.000 HIS 151 0.900 35.970 16.912 -1.733 -99.200 -91.000 TYR 159 0.840 31.024 5.374 11.243 -99.200 -91.000 TRP 167 1.040 35.310 0.294 16.664 -99.200 -91.000 TRP6 167 1.020 35.669 0.339 18.999 -99.200 -91.000 TYR 171 0.840 30.207 -2.289 19.375 -99.200 -91.000 HIS 188 0.900 -0.048 -20.253 21.645 -99.200 -91.000 HIS 191 0.900 -12.224 -22.840 17.159 -99.200 -91.000 HIS 192 0.900 -10.413 -17.067 20.796 -99.200 -91.000 HIS 197 0.900 -23.478 -18.008 11.163 -99.200 -91.000 TRP 204 1.040 -1.321 -16.339 19.664 -99.200 -91.000 TRP6 204 1.020 -0.853 -14.203 20.552 -99.200 -91.000 PHE 208 1.000 9.309 -13.761 16.526 -99.200 -91.000 TYR 209 0.840 18.018 -11.147 18.512 -99.200 -91.000 TRP 217 1.040 -3.571 -18.365 9.040 -99.200 -91.000 TRP6 217 1.020 -3.996 -20.281 10.365 -99.200 -91.000 PHE 241 1.000 12.237 -8.109 18.355 -99.200 -91.000 TRP 244 1.040 -1.745 -11.822 17.167 -99.200 -91.000 TRP6 244 1.020 -3.538 -11.132 15.776 -99.200 -91.000 TYR 257 0.840 -9.115 -22.637 6.259 -99.200 -91.000 HIS 260 0.900 2.157 -23.992 5.899 -99.200 -91.000 HIS 263 0.900 13.315 -16.724 13.987 -99.200 -91.000 TRP 274 1.040 -8.909 -26.332 16.326 -99.200 -91.000 TRP6 274 1.020 -8.180 -25.233 18.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gsqA1 GLY 1 HA2 -0.01 -0.12 0.15 -0.51 4.01 3.53 3gsqA1 GLY 1 HA3 -0.08 -0.09 0.21 -0.51 4.01 3.55 3gsqA1 SER 2 H -0.13 0.00 0.07 -0.55 8.46 7.87 3gsqA1 SER 2 HA -0.07 0.12 0.33 -0.75 4.49 4.11 3gsqA1 SER 2 HB2 -0.05 0.16 0.17 -0.04 3.95 4.19 3gsqA1 SER 2 HB3 -0.05 -0.14 0.11 -0.04 3.93 3.81 3gsqA1 HIS 3 H -0.02 0.60 0.35 -0.55 8.41 8.80 3gsqA1 HIS 3 HA -0.03 0.13 0.78 -0.75 4.63 4.75 3gsqA1 HIS 3 HB2 -0.25 -0.05 -0.03 -0.04 3.26 2.89 3gsqA1 HIS 3 HB3 -0.17 -0.06 0.06 -0.04 3.20 2.99 3gsqA1 HIS 3 HD2 -0.24 -0.01 -0.15 -0.04 6.97 6.52 3gsqA1 HIS 3 HE1 0.05 0.09 -0.04 -0.04 7.75 7.81 3gsqA1 SER 4 H 0.12 0.16 0.27 -0.55 8.46 8.46 3gsqA1 SER 4 HA 0.09 0.28 0.93 -0.75 4.49 5.04 3gsqA1 SER 4 HB2 0.20 0.09 0.00 -0.04 3.95 4.20 3gsqA1 SER 4 HB3 0.11 0.01 -0.10 -0.04 3.93 3.91 3gsqA1 MET 5 H 0.12 0.53 0.37 -0.55 8.47 8.94 3gsqA1 MET 5 HA 0.17 0.32 0.80 -0.75 4.52 5.06 3gsqA1 MET 5 HB2 0.14 -0.00 0.17 -0.04 2.15 2.41 3gsqA1 MET 5 HB3 0.18 -0.09 0.20 -0.04 2.03 2.28 3gsqA1 MET 5 HG2 0.21 -0.05 -0.12 -0.04 2.63 2.63 3gsqA1 MET 5 HG3 0.24 0.17 0.12 -0.04 2.56 3.05 3gsqA1 MET 5 HE3 0.42 0.00 -0.01 -0.04 2.10 2.48 3gsqA1 ARG 6 H 0.18 0.60 0.30 -0.55 8.46 8.98 3gsqA1 ARG 6 HA 0.11 0.27 1.08 -0.75 4.34 5.05 3gsqA1 ARG 6 HB2 0.21 -0.01 -0.00 -0.04 1.90 2.05 3gsqA1 ARG 6 HB3 -0.35 0.04 -0.07 -0.04 1.80 1.38 3gsqA1 ARG 6 HG2 0.30 0.00 -0.17 -0.04 1.67 1.76 3gsqA1 ARG 6 HG3 0.27 -0.00 -0.50 -0.04 1.67 1.40 3gsqA1 ARG 6 HD2 0.18 0.03 -0.17 -0.04 3.22 3.22 3gsqA1 ARG 6 HD3 0.16 -0.00 -0.15 -0.04 3.22 3.19 3gsqA1 TYR 7 H -0.09 0.71 0.44 -0.55 8.29 8.80 3gsqA1 TYR 7 HA -0.16 0.27 1.17 -0.75 4.56 5.09 3gsqA1 TYR 7 HB2 -0.62 -0.05 0.15 -0.04 3.06 2.50 3gsqA1 TYR 7 HB3 -0.80 0.02 -0.00 -0.04 2.98 2.16 3gsqA1 TYR 7 HD2 0.01 0.04 -0.13 -0.04 7.15 7.03 3gsqA1 TYR 7 HE2 0.17 -0.02 -0.11 -0.04 6.85 6.85 3gsqA1 PHE 8 H -0.14 0.78 0.43 -0.55 8.34 8.86 3gsqA1 PHE 8 HA -0.10 0.25 1.09 -0.75 4.62 5.11 3gsqA1 PHE 8 HB2 -0.06 -0.04 0.13 -0.04 3.15 3.14 3gsqA1 PHE 8 HB3 -0.04 0.01 0.03 -0.04 3.06 3.02 3gsqA1 PHE 8 HD2 0.04 0.03 -0.12 -0.04 7.28 7.18 3gsqA1 PHE 8 HE2 -0.12 0.00 -0.14 -0.04 7.38 7.09 3gsqA1 PHE 8 HZ -0.12 0.00 -0.13 -0.04 7.32 7.03 3gsqA1 PHE 9 H 0.26 0.61 0.42 -0.55 8.34 9.07 3gsqA1 PHE 9 HA -0.01 0.34 1.22 -0.75 4.62 5.41 3gsqA1 PHE 9 HB2 0.39 -0.10 0.09 -0.04 3.15 3.49 3gsqA1 PHE 9 HB3 0.15 0.03 -0.02 -0.04 3.06 3.19 3gsqA1 PHE 9 HD2 0.11 0.07 -0.11 -0.04 7.28 7.31 3gsqA1 PHE 9 HE2 -0.37 -0.02 -0.14 -0.04 7.38 6.81 3gsqA1 PHE 9 HZ -0.37 -0.01 -0.11 -0.04 7.32 6.79 3gsqA1 THR 10 H 0.02 0.73 0.42 -0.55 8.28 8.91 3gsqA1 THR 10 HA 0.20 0.26 1.14 -0.75 4.39 5.24 3gsqA1 THR 10 HB 0.04 -0.06 0.16 -0.04 4.32 4.42 3gsqA1 THR 10 HG23 0.07 -0.00 -0.11 -0.04 1.22 1.14 3gsqA1 SER 11 H 0.25 0.62 0.41 -0.55 8.46 9.19 3gsqA1 SER 11 HA 0.28 0.46 1.04 -0.75 4.49 5.51 3gsqA1 SER 11 HB2 0.33 -0.09 0.11 -0.04 3.95 4.25 3gsqA1 SER 11 HB3 0.28 0.03 -0.07 -0.04 3.93 4.13 3gsqA1 VAL 12 H 0.14 0.61 0.25 -0.55 8.24 8.70 3gsqA1 VAL 12 HA 0.08 0.26 1.07 -0.75 4.13 4.79 3gsqA1 VAL 12 HB 0.06 -0.06 0.16 -0.04 2.12 2.24 3gsqA1 VAL 12 HG13 0.02 0.04 -0.07 -0.04 0.97 0.92 3gsqA1 VAL 12 HG23 0.05 -0.02 -0.19 -0.04 0.95 0.74 3gsqA1 SER 13 H 0.10 0.46 0.31 -0.55 8.46 8.78 3gsqA1 SER 13 HA 0.08 0.03 0.50 -0.75 4.49 4.35 3gsqA1 SER 13 HB2 0.08 0.09 0.00 -0.04 3.95 4.09 3gsqA1 SER 13 HB3 0.11 -0.01 0.09 -0.04 3.93 4.07 3gsqA1 ARG 14 H 0.05 0.24 -0.05 -0.55 8.46 8.15 3gsqA1 ARG 14 HA 0.03 0.13 0.82 -0.75 4.34 4.57 3gsqA1 ARG 14 HB2 0.04 0.18 0.04 -0.04 1.90 2.12 3gsqA1 ARG 14 HB3 0.03 -0.03 0.06 -0.04 1.80 1.82 3gsqA1 ARG 14 HG2 0.03 -0.05 0.01 -0.04 1.67 1.61 3gsqA1 ARG 14 HG3 0.04 0.05 -0.29 -0.04 1.67 1.43 3gsqA1 ARG 14 HD2 0.05 -0.07 0.02 -0.04 3.22 3.18 3gsqA1 ARG 14 HD3 0.04 0.11 0.00 -0.04 3.22 3.33 3gsqA1 PRO 15 HA 0.04 0.08 0.27 -0.51 4.44 4.32 3gsqA1 PRO 15 HB2 0.02 -0.15 0.10 -0.04 2.28 2.21 3gsqA1 PRO 15 HB3 0.03 0.18 0.05 -0.04 2.02 2.24 3gsqA1 PRO 15 HG2 0.01 0.00 -0.06 -0.04 2.03 1.94 3gsqA1 PRO 15 HG3 0.03 0.20 -0.45 -0.04 2.03 1.77 3gsqA1 PRO 15 HD2 0.02 0.08 0.12 -0.04 3.68 3.85 3gsqA1 PRO 15 HD3 0.03 0.11 -0.37 -0.04 3.65 3.38 3gsqA1 GLY 16 H 0.02 0.06 -0.11 -0.55 8.43 7.85 3gsqA1 GLY 16 HA2 0.01 0.01 0.22 -0.51 4.01 3.75 3gsqA1 GLY 16 HA3 0.01 -0.03 0.28 -0.51 4.01 3.76 3gsqA1 ARG 17 H 0.02 0.32 -0.20 -0.55 8.46 8.04 3gsqA1 ARG 17 HA 0.02 0.03 0.66 -0.75 4.34 4.30 3gsqA1 ARG 17 HB2 0.01 0.09 -0.20 -0.04 1.90 1.76 3gsqA1 ARG 17 HB3 0.01 -0.06 -0.05 -0.04 1.80 1.66 3gsqA1 ARG 17 HG2 0.01 -0.01 -0.26 -0.04 1.67 1.38 3gsqA1 ARG 17 HG3 0.01 -0.02 0.06 -0.04 1.67 1.68 3gsqA1 ARG 17 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3gsqA1 ARG 17 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 3gsqA1 GLY 18 H 0.02 0.06 0.12 -0.55 8.43 8.08 3gsqA1 GLY 18 HA2 0.02 -0.04 0.33 -0.51 4.01 3.80 3gsqA1 GLY 18 HA3 0.02 0.08 0.25 -0.51 4.01 3.85 3gsqA1 GLU 19 H 0.03 0.04 0.14 -0.55 8.60 8.28 3gsqA1 GLU 19 HA 0.04 0.09 0.44 -0.75 4.29 4.10 3gsqA1 GLU 19 HB2 0.05 -0.03 0.11 -0.04 2.09 2.18 3gsqA1 GLU 19 HB3 0.05 0.10 0.10 -0.04 1.99 2.20 3gsqA1 GLU 19 HG2 0.02 0.01 0.04 -0.04 2.34 2.37 3gsqA1 GLU 19 HG3 0.02 -0.07 0.01 -0.04 2.34 2.25 3gsqA1 PRO 20 HA 0.08 0.13 0.55 -0.51 4.44 4.69 3gsqA1 PRO 20 HB2 0.16 0.01 -0.22 -0.04 2.28 2.19 3gsqA1 PRO 20 HB3 0.11 -0.03 -0.39 -0.04 2.02 1.67 3gsqA1 PRO 20 HG2 0.10 0.00 -0.03 -0.04 2.03 2.07 3gsqA1 PRO 20 HG3 0.08 0.03 0.03 -0.04 2.03 2.13 3gsqA1 PRO 20 HD2 0.07 0.08 0.15 -0.04 3.68 3.94 3gsqA1 PRO 20 HD3 0.05 0.11 0.21 -0.04 3.65 3.99 3gsqA1 ARG 21 H 0.09 0.45 0.26 -0.55 8.46 8.71 3gsqA1 ARG 21 HA 0.12 0.05 0.68 -0.75 4.34 4.44 3gsqA1 ARG 21 HB2 0.06 0.07 0.13 -0.04 1.90 2.13 3gsqA1 ARG 21 HB3 0.08 -0.01 0.19 -0.04 1.80 2.02 3gsqA1 ARG 21 HG2 0.04 0.01 -0.03 -0.04 1.67 1.65 3gsqA1 ARG 21 HG3 0.07 -0.02 -0.21 -0.04 1.67 1.46 3gsqA1 ARG 21 HD2 0.06 -0.04 0.06 -0.04 3.22 3.25 3gsqA1 ARG 21 HD3 0.03 0.08 0.01 -0.04 3.22 3.30 3gsqA1 PHE 22 H 0.25 0.11 0.21 -0.55 8.34 8.36 3gsqA1 PHE 22 HA 0.16 0.35 1.08 -0.75 4.62 5.46 3gsqA1 PHE 22 HB2 0.14 0.07 -0.07 -0.04 3.15 3.25 3gsqA1 PHE 22 HB3 0.20 -0.06 0.14 -0.04 3.06 3.31 3gsqA1 PHE 22 HD2 0.28 -0.03 -0.13 -0.04 7.28 7.36 3gsqA1 PHE 22 HE2 -0.20 -0.03 -0.19 -0.04 7.38 6.92 3gsqA1 PHE 22 HZ 0.04 -0.04 -0.12 -0.04 7.32 7.15 3gsqA1 ILE 23 H -0.21 0.76 0.38 -0.55 8.25 8.64 3gsqA1 ILE 23 HA -0.13 0.27 1.13 -0.75 4.18 4.70 3gsqA1 ILE 23 HB -0.05 -0.02 0.14 -0.04 1.89 1.91 3gsqA1 ILE 23 HG12 -0.03 -0.02 0.10 -0.04 1.49 1.49 3gsqA1 ILE 23 HG13 -0.00 -0.12 -0.47 -0.04 1.21 0.57 3gsqA1 ILE 23 HG23 -0.05 0.01 -0.04 -0.04 0.93 0.81 3gsqA1 ILE 23 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 3gsqA1 ALA 24 H -0.09 0.69 0.41 -0.55 8.40 8.85 3gsqA1 ALA 24 HA -0.20 0.33 1.16 -0.75 4.34 4.87 3gsqA1 ALA 24 HB3 0.10 -0.03 0.02 -0.04 1.41 1.46 3gsqA1 VAL 25 H -0.17 0.76 0.44 -0.55 8.24 8.72 3gsqA1 VAL 25 HA -0.08 0.25 1.01 -0.75 4.13 4.56 3gsqA1 VAL 25 HB -0.03 0.05 0.11 -0.04 2.12 2.20 3gsqA1 VAL 25 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.75 3gsqA1 VAL 25 HG23 0.20 -0.00 0.01 -0.04 0.95 1.12 3gsqA1 GLY 26 H -0.27 0.52 0.31 -0.55 8.43 8.45 3gsqA1 GLY 26 HA2 -0.29 0.28 1.11 -0.51 4.01 4.60 3gsqA1 GLY 26 HA3 -0.69 -0.04 0.37 -0.51 4.01 3.15 3gsqA1 TYR 27 H 0.25 0.76 0.40 -0.55 8.29 9.14 3gsqA1 TYR 27 HA 0.35 0.24 1.02 -0.75 4.56 5.42 3gsqA1 TYR 27 HB2 0.27 -0.06 0.04 -0.04 3.06 3.28 3gsqA1 TYR 27 HB3 0.23 0.23 -0.25 -0.04 2.98 3.15 3gsqA1 TYR 27 HD2 0.22 -0.00 -0.44 -0.04 7.15 6.89 3gsqA1 TYR 27 HE2 0.01 0.01 -0.16 -0.04 6.85 6.66 3gsqA1 VAL 28 H 0.42 0.61 0.25 -0.55 8.24 8.97 3gsqA1 VAL 28 HA 0.18 0.25 0.90 -0.75 4.13 4.70 3gsqA1 VAL 28 HB 0.13 -0.02 0.15 -0.04 2.12 2.34 3gsqA1 VAL 28 HG13 -0.10 0.02 -0.05 -0.04 0.97 0.80 3gsqA1 VAL 28 HG23 -0.21 -0.03 0.01 -0.04 0.95 0.69 3gsqA1 ASP 29 H 0.17 0.55 0.21 -0.55 8.40 8.78 3gsqA1 ASP 29 HA 0.13 -0.02 0.34 -0.75 4.63 4.33 3gsqA1 ASP 29 HB2 0.29 0.15 0.18 -0.04 2.71 3.29 3gsqA1 ASP 29 HB3 0.11 -0.04 0.25 -0.04 2.70 2.98 3gsqA1 ASP 30 H 0.22 0.17 0.21 -0.55 8.40 8.45 3gsqA1 ASP 30 HA 0.27 0.17 0.72 -0.75 4.63 5.04 3gsqA1 ASP 30 HB2 0.05 0.06 0.16 -0.04 2.71 2.94 3gsqA1 ASP 30 HB3 0.29 0.04 0.19 -0.04 2.70 3.18 3gsqA1 THR 31 H 0.45 0.64 -0.22 -0.55 8.28 8.59 3gsqA1 THR 31 HA 0.32 0.17 0.98 -0.75 4.39 5.11 3gsqA1 THR 31 HB 0.41 0.00 0.17 -0.04 4.32 4.86 3gsqA1 THR 31 HG23 0.29 0.01 -0.13 -0.04 1.22 1.35 3gsqA1 GLN 32 H -0.01 0.17 0.11 -0.55 8.47 8.18 3gsqA1 GLN 32 HA -0.63 0.18 0.83 -0.75 4.36 3.99 3gsqA1 GLN 32 HB2 -0.70 -0.02 0.07 -0.04 2.15 1.47 3gsqA1 GLN 32 HB3 -0.23 0.02 0.11 -0.04 2.02 1.88 3gsqA1 GLN 32 HG2 -0.32 -0.06 -0.07 -0.04 2.40 1.91 3gsqA1 GLN 32 HG3 -0.62 -0.02 0.09 -0.04 2.39 1.80 3gsqA1 GLN 32 HE21 -0.11 -0.05 -0.03 -0.04 6.97 6.74 3gsqA1 GLN 32 HE22 -0.17 0.25 0.09 -0.04 7.69 7.81 3gsqA1 PHE 33 H -0.15 0.60 0.40 -0.55 8.34 8.63 3gsqA1 PHE 33 HA -0.35 0.19 0.95 -0.75 4.62 4.66 3gsqA1 PHE 33 HB2 -0.90 -0.10 0.09 -0.04 3.15 2.20 3gsqA1 PHE 33 HB3 -0.28 0.06 -0.12 -0.04 3.06 2.67 3gsqA1 PHE 33 HD2 -0.16 0.01 -0.18 -0.04 7.28 6.90 3gsqA1 PHE 33 HE2 -0.07 0.04 -0.24 -0.04 7.38 7.06 3gsqA1 PHE 33 HZ 0.12 -0.01 -0.12 -0.04 7.32 7.27 3gsqA1 VAL 34 H -0.59 0.26 0.33 -0.55 8.24 7.69 3gsqA1 VAL 34 HA -0.10 0.35 0.80 -0.75 4.13 4.42 3gsqA1 VAL 34 HB 0.02 0.02 0.02 -0.04 2.12 2.13 3gsqA1 VAL 34 HG13 0.08 -0.00 -0.21 -0.04 0.97 0.80 3gsqA1 VAL 34 HG23 -0.57 -0.04 -0.11 -0.04 0.95 0.19 3gsqA1 ARG 35 H 0.01 0.51 0.32 -0.55 8.46 8.74 3gsqA1 ARG 35 HA -0.02 0.27 0.76 -0.75 4.34 4.59 3gsqA1 ARG 35 HB2 -0.05 0.02 0.07 -0.04 1.90 1.90 3gsqA1 ARG 35 HB3 -0.09 0.04 -0.07 -0.04 1.80 1.65 3gsqA1 ARG 35 HG2 -0.08 0.04 -0.14 -0.04 1.67 1.45 3gsqA1 ARG 35 HG3 -0.06 0.03 -0.01 -0.04 1.67 1.59 3gsqA1 ARG 35 HD2 -0.08 0.00 -0.08 -0.04 3.22 3.01 3gsqA1 ARG 35 HD3 -0.06 -0.06 -0.47 -0.04 3.22 2.59 3gsqA1 PHE 36 H 0.12 0.64 0.38 -0.55 8.34 8.93 3gsqA1 PHE 36 HA 0.02 0.19 0.63 -0.75 4.62 4.71 3gsqA1 PHE 36 HB2 0.09 -0.00 -0.08 -0.04 3.15 3.11 3gsqA1 PHE 36 HB3 0.12 -0.06 0.06 -0.04 3.06 3.13 3gsqA1 PHE 36 HD2 0.22 -0.01 -0.49 -0.04 7.28 6.95 3gsqA1 PHE 36 HE2 0.15 0.05 -0.41 -0.04 7.38 7.13 3gsqA1 PHE 36 HZ 0.06 0.07 -0.11 -0.04 7.32 7.30 3gsqA1 ASP 37 H -0.53 0.27 0.12 -0.55 8.40 7.70 3gsqA1 ASP 37 HA -0.06 0.28 1.01 -0.75 4.63 5.12 3gsqA1 ASP 37 HB2 -0.10 0.07 0.02 -0.04 2.71 2.66 3gsqA1 ASP 37 HB3 -0.16 -0.05 0.17 -0.04 2.70 2.62 3gsqA1 SER 38 H 0.12 0.73 0.33 -0.55 8.46 9.09 3gsqA1 SER 38 HA -0.01 0.09 0.47 -0.75 4.49 4.28 3gsqA1 SER 38 HB2 0.21 0.09 0.16 -0.04 3.95 4.37 3gsqA1 SER 38 HB3 0.45 0.02 0.24 -0.04 3.93 4.60 3gsqA1 ASP 39 H -0.03 -0.02 -0.29 -0.55 8.40 7.51 3gsqA1 ASP 39 HA -0.01 0.23 0.76 -0.75 4.63 4.85 3gsqA1 ASP 39 HB2 -0.02 -0.07 0.04 -0.04 2.71 2.62 3gsqA1 ASP 39 HB3 -0.02 0.01 0.06 -0.04 2.70 2.71 3gsqA1 ALA 40 H -0.15 0.33 -0.21 -0.55 8.40 7.82 3gsqA1 ALA 40 HA -0.08 0.11 0.60 -0.75 4.34 4.22 3gsqA1 ALA 40 HB3 -0.16 -0.01 0.14 -0.04 1.41 1.34 3gsqA1 ALA 41 H -0.07 0.10 0.17 -0.55 8.40 8.05 3gsqA1 ALA 41 HA -0.04 0.18 0.38 -0.75 4.34 4.11 3gsqA1 ALA 41 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 3gsqA1 SER 42 H -0.08 0.01 -0.08 -0.55 8.46 7.77 3gsqA1 SER 42 HA -0.03 0.12 0.20 -0.75 4.49 4.03 3gsqA1 SER 42 HB2 -0.04 0.05 0.03 -0.04 3.95 3.95 3gsqA1 SER 42 HB3 -0.07 -0.02 0.08 -0.04 3.93 3.88 3gsqA1 GLN 43 H -0.11 0.12 -0.37 -0.55 8.47 7.57 3gsqA1 GLN 43 HA -0.05 0.01 0.21 -0.75 4.36 3.78 3gsqA1 GLN 43 HB2 0.07 0.14 0.06 -0.04 2.15 2.39 3gsqA1 GLN 43 HB3 0.17 -0.07 0.20 -0.04 2.02 2.27 3gsqA1 GLN 43 HG2 0.00 0.13 -0.19 -0.04 2.40 2.31 3gsqA1 GLN 43 HG3 0.05 -0.05 -0.02 -0.04 2.39 2.33 3gsqA1 GLN 43 HE21 -0.03 0.19 0.11 -0.04 6.97 7.20 3gsqA1 GLN 43 HE22 -0.05 0.39 0.02 -0.04 7.69 8.00 3gsqA1 ARG 44 H 0.01 0.04 -0.27 -0.55 8.46 7.69 3gsqA1 ARG 44 HA 0.24 0.16 0.83 -0.75 4.34 4.82 3gsqA1 ARG 44 HB2 0.02 -0.07 -0.17 -0.04 1.90 1.64 3gsqA1 ARG 44 HB3 0.10 0.07 0.00 -0.04 1.80 1.92 3gsqA1 ARG 44 HG2 0.05 0.30 -0.39 -0.04 1.67 1.58 3gsqA1 ARG 44 HG3 0.00 -0.05 -0.08 -0.04 1.67 1.50 3gsqA1 ARG 44 HD2 0.09 0.07 -0.01 -0.04 3.22 3.33 3gsqA1 ARG 44 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.18 3gsqA1 MET 45 H 0.25 0.10 0.11 -0.55 8.47 8.39 3gsqA1 MET 45 HA 0.34 0.14 0.66 -0.75 4.52 4.90 3gsqA1 MET 45 HB2 0.17 -0.01 -0.13 -0.04 2.15 2.14 3gsqA1 MET 45 HB3 0.40 -0.00 0.02 -0.04 2.03 2.41 3gsqA1 MET 45 HG2 0.18 -0.05 -0.16 -0.04 2.63 2.56 3gsqA1 MET 45 HG3 0.38 0.08 -0.19 -0.04 2.56 2.79 3gsqA1 MET 45 HE3 0.01 0.01 -0.15 -0.04 2.10 1.94 3gsqA1 GLU 46 H 0.10 0.64 0.39 -0.55 8.60 9.19 3gsqA1 GLU 46 HA -0.28 0.21 0.89 -0.75 4.29 4.36 3gsqA1 GLU 46 HB2 -0.07 -0.05 0.09 -0.04 2.09 2.01 3gsqA1 GLU 46 HB3 -0.15 0.11 0.03 -0.04 1.99 1.94 3gsqA1 GLU 46 HG2 -0.13 0.00 -0.09 -0.04 2.34 2.09 3gsqA1 GLU 46 HG3 -0.06 0.17 -0.10 -0.04 2.34 2.31 3gsqA1 PRO 47 HA 0.11 0.16 0.73 -0.51 4.44 4.93 3gsqA1 PRO 47 HB2 -0.11 0.03 -0.05 -0.04 2.28 2.11 3gsqA1 PRO 47 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 3gsqA1 PRO 47 HG2 -0.27 0.02 0.08 -0.04 2.03 1.82 3gsqA1 PRO 47 HG3 -0.48 0.07 0.06 -0.04 2.03 1.64 3gsqA1 PRO 47 HD2 -0.45 0.07 0.24 -0.04 3.68 3.50 3gsqA1 PRO 47 HD3 -1.33 0.17 0.14 -0.04 3.65 2.59 3gsqA1 ARG 48 H -0.12 0.51 0.22 -0.55 8.46 8.51 3gsqA1 ARG 48 HA -0.12 0.16 0.59 -0.75 4.34 4.21 3gsqA1 ARG 48 HB2 -0.16 -0.13 -0.52 -0.04 1.90 1.04 3gsqA1 ARG 48 HB3 -0.13 0.03 -0.07 -0.04 1.80 1.60 3gsqA1 ARG 48 HG2 -0.11 0.06 -0.62 -0.04 1.67 0.96 3gsqA1 ARG 48 HG3 -0.12 -0.05 -0.29 -0.04 1.67 1.17 3gsqA1 ARG 48 HD2 -0.09 -0.03 -0.02 -0.04 3.22 3.04 3gsqA1 ARG 48 HD3 -0.10 0.11 0.07 -0.04 3.22 3.25 3gsqA1 ALA 49 H -0.28 0.10 0.27 -0.55 8.40 7.95 3gsqA1 ALA 49 HA -0.24 0.28 0.72 -0.75 4.34 4.34 3gsqA1 ALA 49 HB3 -0.90 0.04 0.13 -0.04 1.41 0.63 3gsqA1 PRO 50 HA -0.08 0.10 0.48 -0.51 4.44 4.43 3gsqA1 PRO 50 HB2 0.05 0.04 0.04 -0.04 2.28 2.36 3gsqA1 PRO 50 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 3gsqA1 PRO 50 HG2 0.00 0.08 0.07 -0.04 2.03 2.15 3gsqA1 PRO 50 HG3 -0.04 0.07 0.04 -0.04 2.03 2.06 3gsqA1 PRO 50 HD2 -0.05 0.09 0.21 -0.04 3.68 3.89 3gsqA1 PRO 50 HD3 -0.11 0.23 0.17 -0.04 3.65 3.91 3gsqA1 TRP 51 H -0.24 0.14 -0.16 -0.55 7.97 7.17 3gsqA1 TRP 51 HA 0.03 0.14 0.45 -0.75 4.62 4.49 3gsqA1 TRP 51 HB2 0.01 0.02 -0.20 -0.04 3.23 3.02 3gsqA1 TRP 51 HB3 0.01 0.08 0.06 -0.04 3.23 3.34 3gsqA1 TRP 51 HD1 -0.01 0.02 0.07 -0.04 7.22 7.26 3gsqA1 TRP 51 HE1 -0.02 0.07 0.02 -0.04 10.20 10.22 3gsqA1 TRP 51 HE3 -0.07 0.00 -0.40 -0.04 7.59 7.08 3gsqA1 TRP 51 HZ2 -0.06 0.06 -0.07 -0.04 7.44 7.34 3gsqA1 TRP 51 HZ3 -0.96 -0.02 -0.07 -0.04 7.13 6.04 3gsqA1 TRP 51 HH2 -0.90 -0.02 -0.07 -0.04 7.19 6.15 3gsqA1 ILE 52 H -0.47 0.30 -0.34 -0.55 8.25 7.18 3gsqA1 ILE 52 HA 0.10 0.13 0.73 -0.75 4.18 4.38 3gsqA1 ILE 52 HB -0.59 -0.05 0.08 -0.04 1.89 1.29 3gsqA1 ILE 52 HG12 0.25 0.02 -0.03 -0.04 1.49 1.68 3gsqA1 ILE 52 HG13 0.02 -0.01 0.07 -0.04 1.21 1.26 3gsqA1 ILE 52 HG23 0.04 0.19 0.11 -0.04 0.93 1.23 3gsqA1 ILE 52 HD13 -0.22 -0.01 0.01 -0.04 0.88 0.62 3gsqA1 GLU 53 H 0.05 0.32 -0.18 -0.55 8.60 8.24 3gsqA1 GLU 53 HA 0.34 0.08 0.48 -0.75 4.29 4.43 3gsqA1 GLU 53 HB2 0.05 0.29 0.20 -0.04 2.09 2.59 3gsqA1 GLU 53 HB3 0.07 -0.02 0.08 -0.04 1.99 2.08 3gsqA1 GLU 53 HG2 -0.05 -0.01 0.05 -0.04 2.34 2.30 3gsqA1 GLU 53 HG3 -0.00 -0.05 0.03 -0.04 2.34 2.28 3gsqA1 GLN 54 H 0.15 0.15 -0.50 -0.55 8.47 7.73 3gsqA1 GLN 54 HA 0.12 0.03 0.41 -0.75 4.36 4.16 3gsqA1 GLN 54 HB2 0.14 0.08 0.00 -0.04 2.15 2.33 3gsqA1 GLN 54 HB3 0.10 -0.06 0.03 -0.04 2.02 2.05 3gsqA1 GLN 54 HG2 0.11 -0.04 0.04 -0.04 2.40 2.47 3gsqA1 GLN 54 HG3 0.15 -0.02 0.06 -0.04 2.39 2.55 3gsqA1 GLN 54 HE21 0.13 0.18 0.17 -0.04 6.97 7.40 3gsqA1 GLN 54 HE22 0.18 -0.09 0.08 -0.04 7.69 7.82 3gsqA1 GLU 55 H 0.14 0.35 -0.48 -0.55 8.60 8.07 3gsqA1 GLU 55 HA 0.03 -0.05 0.38 -0.75 4.29 3.90 3gsqA1 GLU 55 HB2 -0.36 0.16 0.09 -0.04 2.09 1.94 3gsqA1 GLU 55 HB3 -0.50 -0.15 0.03 -0.04 1.99 1.33 3gsqA1 GLU 55 HG2 -0.17 0.09 0.11 -0.04 2.34 2.33 3gsqA1 GLU 55 HG3 -1.24 -0.07 0.04 -0.04 2.34 1.02 3gsqA1 GLY 56 H 0.10 -0.01 0.19 -0.55 8.43 8.17 3gsqA1 GLY 56 HA2 0.21 0.26 0.40 -0.51 4.01 4.37 3gsqA1 GLY 56 HA3 0.15 -0.02 0.38 -0.51 4.01 4.01 3gsqA1 PRO 57 HA 0.37 0.11 0.43 -0.51 4.44 4.84 3gsqA1 PRO 57 HB2 0.13 0.01 0.07 -0.04 2.28 2.44 3gsqA1 PRO 57 HB3 0.15 0.07 0.11 -0.04 2.02 2.31 3gsqA1 PRO 57 HG2 0.11 0.07 0.11 -0.04 2.03 2.27 3gsqA1 PRO 57 HG3 0.15 0.11 0.12 -0.04 2.03 2.37 3gsqA1 PRO 57 HD2 0.13 0.07 0.23 -0.04 3.68 4.08 3gsqA1 PRO 57 HD3 0.17 0.24 0.24 -0.04 3.65 4.26 3gsqA1 GLU 58 H 0.13 0.13 -0.22 -0.55 8.60 8.09 3gsqA1 GLU 58 HA 0.08 0.09 0.39 -0.75 4.29 4.09 3gsqA1 GLU 58 HB2 0.10 0.03 -0.09 -0.04 2.09 2.09 3gsqA1 GLU 58 HB3 0.07 0.04 0.06 -0.04 1.99 2.12 3gsqA1 GLU 58 HG2 0.08 0.06 0.02 -0.04 2.34 2.47 3gsqA1 GLU 58 HG3 0.09 -0.01 0.06 -0.04 2.34 2.44 3gsqA1 TYR 59 H 0.14 0.18 -0.19 -0.55 8.29 7.88 3gsqA1 TYR 59 HA -0.14 0.01 0.46 -0.75 4.56 4.13 3gsqA1 TYR 59 HB2 -0.08 -0.08 0.10 -0.04 3.06 2.95 3gsqA1 TYR 59 HB3 -0.50 0.27 0.03 -0.04 2.98 2.74 3gsqA1 TYR 59 HD2 -1.23 0.03 -0.11 -0.04 7.15 5.81 3gsqA1 TYR 59 HE2 -0.62 0.01 -0.08 -0.04 6.85 6.12 3gsqA1 TRP 60 H 0.03 0.38 -0.17 -0.55 7.97 7.66 3gsqA1 TRP 60 HA -0.01 0.01 0.33 -0.75 4.62 4.19 3gsqA1 TRP 60 HB2 0.08 0.05 0.10 -0.04 3.23 3.41 3gsqA1 TRP 60 HB3 0.06 0.03 0.05 -0.04 3.23 3.33 3gsqA1 TRP 60 HD1 0.13 -0.06 -0.26 -0.04 7.22 6.99 3gsqA1 TRP 60 HE1 0.12 0.31 -0.03 -0.04 10.20 10.55 3gsqA1 TRP 60 HE3 0.07 -0.03 -0.09 -0.04 7.59 7.50 3gsqA1 TRP 60 HZ2 0.06 0.13 -0.22 -0.04 7.44 7.37 3gsqA1 TRP 60 HZ3 0.09 -0.08 -0.42 -0.04 7.13 6.67 3gsqA1 TRP 60 HH2 0.07 -0.04 -0.13 -0.04 7.19 7.05 3gsqA1 ASP 61 H 0.16 0.59 -0.05 -0.55 8.40 8.55 3gsqA1 ASP 61 HA 0.09 0.05 0.56 -0.75 4.63 4.57 3gsqA1 ASP 61 HB2 0.06 0.05 0.18 -0.04 2.71 2.96 3gsqA1 ASP 61 HB3 0.04 -0.04 0.02 -0.04 2.70 2.67 3gsqA1 GLY 62 H -0.06 0.63 -0.08 -0.55 8.43 8.38 3gsqA1 GLY 62 HA2 -0.08 -0.00 0.43 -0.51 4.01 3.85 3gsqA1 GLY 62 HA3 -0.13 0.07 0.33 -0.51 4.01 3.77 3gsqA1 GLU 63 H -0.32 0.79 0.02 -0.55 8.60 8.55 3gsqA1 GLU 63 HA -0.26 0.01 0.60 -0.75 4.29 3.89 3gsqA1 GLU 63 HB2 -0.32 0.10 0.06 -0.04 2.09 1.88 3gsqA1 GLU 63 HB3 -0.22 -0.07 -0.03 -0.04 1.99 1.63 3gsqA1 GLU 63 HG2 -1.25 0.19 0.05 -0.04 2.34 1.28 3gsqA1 GLU 63 HG3 -1.33 -0.02 -0.07 -0.04 2.34 0.88 3gsqA1 THR 64 H -0.00 0.60 -0.12 -0.55 8.28 8.20 3gsqA1 THR 64 HA -0.02 -0.06 0.53 -0.75 4.39 4.09 3gsqA1 THR 64 HB 0.05 0.15 0.26 -0.04 4.32 4.74 3gsqA1 THR 64 HG23 0.08 0.00 0.00 -0.04 1.22 1.27 3gsqA1 ARG 65 H -0.05 0.59 -0.07 -0.55 8.46 8.38 3gsqA1 ARG 65 HA -0.07 0.04 0.45 -0.75 4.34 4.00 3gsqA1 ARG 65 HB2 -0.04 0.05 0.14 -0.04 1.90 2.01 3gsqA1 ARG 65 HB3 -0.07 0.07 0.21 -0.04 1.80 1.97 3gsqA1 ARG 65 HG2 -0.07 -0.02 -0.23 -0.04 1.67 1.31 3gsqA1 ARG 65 HG3 -0.05 -0.03 0.00 -0.04 1.67 1.55 3gsqA1 ARG 65 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.09 3gsqA1 ARG 65 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.15 3gsqA1 LYS 66 H -0.13 0.55 -0.13 -0.55 8.42 8.17 3gsqA1 LYS 66 HA -0.08 -0.01 0.39 -0.75 4.32 3.86 3gsqA1 LYS 66 HB2 -0.19 0.12 0.17 -0.04 1.87 1.92 3gsqA1 LYS 66 HB3 -0.16 -0.07 -0.01 -0.04 1.79 1.51 3gsqA1 LYS 66 HG2 -0.09 -0.06 0.03 -0.04 1.46 1.30 3gsqA1 LYS 66 HG3 -0.12 0.15 0.11 -0.04 1.46 1.56 3gsqA1 LYS 66 HD2 -0.14 -0.05 -0.02 -0.04 1.69 1.44 3gsqA1 LYS 66 HD3 -0.12 -0.03 -0.02 -0.04 1.68 1.47 3gsqA1 LYS 66 HE2 -0.18 -0.01 -0.12 -0.04 2.99 2.65 3gsqA1 LYS 66 HE3 -0.22 0.05 -0.09 -0.04 2.99 2.69 3gsqA1 VAL 67 H -0.22 0.60 -0.24 -0.55 8.24 7.83 3gsqA1 VAL 67 HA -0.38 -0.02 0.35 -0.75 4.13 3.31 3gsqA1 VAL 67 HB -0.18 0.13 0.06 -0.04 2.12 2.09 3gsqA1 VAL 67 HG13 -0.54 0.03 -0.08 -0.04 0.97 0.34 3gsqA1 VAL 67 HG23 0.11 -0.03 -0.05 -0.04 0.95 0.93 3gsqA1 LYS 68 H -0.28 0.57 -0.19 -0.55 8.42 7.97 3gsqA1 LYS 68 HA -0.40 0.01 0.57 -0.75 4.32 3.76 3gsqA1 LYS 68 HB2 -0.15 0.18 0.18 -0.04 1.87 2.04 3gsqA1 LYS 68 HB3 -0.14 -0.06 0.03 -0.04 1.79 1.59 3gsqA1 LYS 68 HG2 -0.15 -0.06 0.02 -0.04 1.46 1.23 3gsqA1 LYS 68 HG3 -0.33 0.04 0.01 -0.04 1.46 1.14 3gsqA1 LYS 68 HD2 -0.04 0.00 -0.03 -0.04 1.69 1.58 3gsqA1 LYS 68 HD3 -0.02 -0.06 0.01 -0.04 1.68 1.58 3gsqA1 LYS 68 HE2 0.16 -0.07 0.03 -0.04 2.99 3.08 3gsqA1 LYS 68 HE3 0.15 0.10 0.03 -0.04 2.99 3.23 3gsqA1 ALA 69 H -0.14 0.48 -0.17 -0.55 8.40 8.02 3gsqA1 ALA 69 HA -0.12 0.01 0.50 -0.75 4.34 3.98 3gsqA1 ALA 69 HB3 -0.07 0.04 0.09 -0.04 1.41 1.43 3gsqA1 HIS 70 H 0.03 0.63 -0.07 -0.55 8.41 8.45 3gsqA1 HIS 70 HA -0.27 -0.02 0.46 -0.75 4.63 4.04 3gsqA1 HIS 70 HB2 -0.28 0.21 0.17 -0.04 3.26 3.32 3gsqA1 HIS 70 HB3 -0.44 -0.05 -0.07 -0.04 3.20 2.60 3gsqA1 HIS 70 HD2 -1.60 -0.02 -0.09 -0.04 6.97 5.22 3gsqA1 HIS 70 HE1 -0.19 -0.03 -0.08 -0.04 7.75 7.41 3gsqA1 SER 71 H -0.58 0.54 -0.23 -0.55 8.46 7.64 3gsqA1 SER 71 HA -1.21 -0.04 0.32 -0.75 4.49 2.80 3gsqA1 SER 71 HB2 -1.31 0.01 0.10 -0.04 3.95 2.70 3gsqA1 SER 71 HB3 -0.47 0.20 0.18 -0.04 3.93 3.80 3gsqA1 GLN 72 H -0.23 0.49 -0.20 -0.55 8.47 7.99 3gsqA1 GLN 72 HA -0.08 0.04 0.53 -0.75 4.36 4.09 3gsqA1 GLN 72 HB2 -0.10 0.07 0.14 -0.04 2.15 2.22 3gsqA1 GLN 72 HB3 -0.06 -0.05 0.03 -0.04 2.02 1.89 3gsqA1 GLN 72 HG2 -0.11 0.19 0.05 -0.04 2.40 2.49 3gsqA1 GLN 72 HG3 -0.07 -0.02 0.01 -0.04 2.39 2.27 3gsqA1 GLN 72 HE21 -0.03 -0.00 -0.04 -0.04 6.97 6.86 3gsqA1 GLN 72 HE22 -0.08 0.03 -0.07 -0.04 7.69 7.53 3gsqA1 THR 73 H -0.11 0.58 -0.09 -0.55 8.28 8.11 3gsqA1 THR 73 HA -0.02 0.00 0.52 -0.75 4.39 4.14 3gsqA1 THR 73 HB -0.04 0.15 0.16 -0.04 4.32 4.55 3gsqA1 THR 73 HG23 0.01 -0.03 -0.13 -0.04 1.22 1.04 3gsqA1 HIS 74 H 0.12 0.60 -0.15 -0.55 8.41 8.44 3gsqA1 HIS 74 HA 0.13 -0.05 0.39 -0.75 4.63 4.34 3gsqA1 HIS 74 HB2 0.02 0.18 0.10 -0.04 3.26 3.53 3gsqA1 HIS 74 HB3 0.17 -0.05 -0.07 -0.04 3.20 3.21 3gsqA1 HIS 74 HD2 0.10 -0.05 -0.09 -0.04 6.97 6.89 3gsqA1 HIS 74 HE1 0.40 0.01 -0.25 -0.04 7.75 7.85 3gsqA1 ARG 75 H 0.05 0.54 -0.18 -0.55 8.46 8.33 3gsqA1 ARG 75 HA 0.07 -0.01 0.43 -0.75 4.34 4.07 3gsqA1 ARG 75 HB2 0.02 0.04 0.13 -0.04 1.90 2.05 3gsqA1 ARG 75 HB3 -0.00 0.11 0.21 -0.04 1.80 2.07 3gsqA1 ARG 75 HG2 0.01 -0.02 -0.24 -0.04 1.67 1.38 3gsqA1 ARG 75 HG3 0.03 -0.02 0.04 -0.04 1.67 1.67 3gsqA1 ARG 75 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 3gsqA1 ARG 75 HD3 0.00 -0.00 0.01 -0.04 3.22 3.20 3gsqA1 VAL 76 H 0.00 0.65 -0.06 -0.55 8.24 8.28 3gsqA1 VAL 76 HA -0.03 -0.01 0.44 -0.75 4.13 3.78 3gsqA1 VAL 76 HB -0.02 0.08 0.18 -0.04 2.12 2.33 3gsqA1 VAL 76 HG13 -0.04 -0.03 -0.04 -0.04 0.97 0.82 3gsqA1 VAL 76 HG23 -0.02 0.07 0.06 -0.04 0.95 1.02 3gsqA1 ASP 77 H 0.02 0.79 -0.08 -0.55 8.40 8.57 3gsqA1 ASP 77 HA -0.10 -0.07 0.37 -0.75 4.63 4.08 3gsqA1 ASP 77 HB2 0.07 0.12 0.14 -0.04 2.71 3.00 3gsqA1 ASP 77 HB3 0.04 -0.10 -0.03 -0.04 2.70 2.57 3gsqA1 LEU 78 H 0.01 0.66 -0.17 -0.55 8.37 8.33 3gsqA1 LEU 78 HA -0.04 -0.05 0.41 -0.75 4.35 3.91 3gsqA1 LEU 78 HB2 0.05 0.19 0.13 -0.04 1.64 1.96 3gsqA1 LEU 78 HB3 0.07 -0.04 -0.02 -0.04 1.64 1.61 3gsqA1 LEU 78 HG 0.08 0.05 -0.00 -0.04 1.64 1.73 3gsqA1 LEU 78 HD13 0.12 -0.01 -0.14 -0.04 0.93 0.86 3gsqA1 LEU 78 HD23 0.18 -0.03 -0.19 -0.04 0.89 0.81 3gsqA1 GLY 79 H -0.04 0.43 -0.16 -0.55 8.43 8.11 3gsqA1 GLY 79 HA2 -0.05 0.06 0.52 -0.51 4.01 4.02 3gsqA1 GLY 79 HA3 -0.06 0.07 0.30 -0.51 4.01 3.81 3gsqA1 THR 80 H -0.16 0.59 0.01 -0.55 8.28 8.17 3gsqA1 THR 80 HA -0.31 0.04 0.47 -0.75 4.39 3.84 3gsqA1 THR 80 HB -0.32 0.05 0.11 -0.04 4.32 4.12 3gsqA1 THR 80 HG23 -0.75 -0.03 -0.08 -0.04 1.22 0.31 3gsqA1 LEU 81 H -0.34 0.76 -0.10 -0.55 8.37 8.14 3gsqA1 LEU 81 HA -0.41 -0.05 0.43 -0.75 4.35 3.57 3gsqA1 LEU 81 HB2 -0.62 0.14 0.08 -0.04 1.64 1.19 3gsqA1 LEU 81 HB3 -1.18 -0.06 -0.03 -0.04 1.64 0.33 3gsqA1 LEU 81 HG -0.41 0.04 0.03 -0.04 1.64 1.25 3gsqA1 LEU 81 HD13 -0.45 -0.01 -0.14 -0.04 0.93 0.28 3gsqA1 LEU 81 HD23 -0.60 -0.03 -0.05 -0.04 0.89 0.17 3gsqA1 ARG 82 H -0.18 0.50 -0.20 -0.55 8.46 8.02 3gsqA1 ARG 82 HA -0.03 -0.01 0.46 -0.75 4.34 4.00 3gsqA1 ARG 82 HB2 -0.06 0.15 0.14 -0.04 1.90 2.08 3gsqA1 ARG 82 HB3 -0.06 0.09 0.10 -0.04 1.80 1.89 3gsqA1 ARG 82 HG2 -0.01 0.10 -0.22 -0.04 1.67 1.49 3gsqA1 ARG 82 HG3 -0.05 -0.08 -0.10 -0.04 1.67 1.40 3gsqA1 ARG 82 HD2 0.04 0.17 -0.38 -0.04 3.22 3.01 3gsqA1 ARG 82 HD3 0.02 -0.02 -0.09 -0.04 3.22 3.10 3gsqA1 GLY 83 H -0.14 0.47 -0.27 -0.55 8.43 7.94 3gsqA1 GLY 83 HA2 -0.03 0.03 0.48 -0.51 4.01 3.98 3gsqA1 GLY 83 HA3 -0.10 0.07 0.29 -0.51 4.01 3.76 3gsqA1 TYR 84 H -0.21 0.47 -0.00 -0.55 8.29 8.00 3gsqA1 TYR 84 HA -0.17 0.02 0.42 -0.75 4.56 4.08 3gsqA1 TYR 84 HB2 -0.38 0.08 0.17 -0.04 3.06 2.89 3gsqA1 TYR 84 HB3 -0.52 -0.14 0.03 -0.04 2.98 2.31 3gsqA1 TYR 84 HD2 -0.14 -0.02 -0.04 -0.04 7.15 6.91 3gsqA1 TYR 84 HE2 -0.08 -0.03 -0.06 -0.04 6.85 6.64 3gsqA1 TYR 85 H 0.10 0.51 -0.28 -0.55 8.29 8.07 3gsqA1 TYR 85 HA 0.07 0.08 0.65 -0.75 4.56 4.61 3gsqA1 TYR 85 HB2 0.08 0.12 0.08 -0.04 3.06 3.30 3gsqA1 TYR 85 HB3 0.10 -0.03 0.14 -0.04 2.98 3.15 3gsqA1 TYR 85 HD2 0.02 0.16 0.02 -0.04 7.15 7.31 3gsqA1 TYR 85 HE2 0.05 -0.05 -0.01 -0.04 6.85 6.80 3gsqA1 ASN 86 H 0.06 0.35 -0.54 -0.55 8.53 7.85 3gsqA1 ASN 86 HA 0.04 0.06 0.34 -0.75 4.76 4.45 3gsqA1 ASN 86 HB2 0.06 0.02 -0.02 -0.04 2.88 2.90 3gsqA1 ASN 86 HB3 0.04 -0.06 0.15 -0.04 2.79 2.88 3gsqA1 ASN 86 HD21 0.02 -0.04 -0.00 -0.04 7.03 6.97 3gsqA1 ASN 86 HD22 0.04 -0.03 -0.05 -0.04 7.74 7.65 3gsqA1 GLN 87 H 0.06 0.57 -0.04 -0.55 8.47 8.52 3gsqA1 GLN 87 HA 0.07 0.12 0.87 -0.75 4.36 4.67 3gsqA1 GLN 87 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.14 3gsqA1 GLN 87 HB3 0.07 -0.04 0.08 -0.04 2.02 2.09 3gsqA1 GLN 87 HG2 0.10 -0.03 -0.01 -0.04 2.40 2.42 3gsqA1 GLN 87 HG3 0.14 0.22 -0.24 -0.04 2.39 2.46 3gsqA1 GLN 87 HE21 -0.04 -0.06 -0.02 -0.04 6.97 6.81 3gsqA1 GLN 87 HE22 0.08 0.01 -0.00 -0.04 7.69 7.74 3gsqA1 SER 88 H 0.08 0.05 0.15 -0.55 8.46 8.20 3gsqA1 SER 88 HA 0.04 0.20 0.64 -0.75 4.49 4.62 3gsqA1 SER 88 HB2 0.04 -0.05 0.18 -0.04 3.95 4.08 3gsqA1 SER 88 HB3 0.04 0.09 0.11 -0.04 3.93 4.14 3gsqA1 GLU 89 H 0.04 0.14 0.15 -0.55 8.60 8.38 3gsqA1 GLU 89 HA 0.06 0.19 0.51 -0.75 4.29 4.30 3gsqA1 GLU 89 HB2 0.03 -0.05 0.09 -0.04 2.09 2.12 3gsqA1 GLU 89 HB3 0.03 0.08 0.05 -0.04 1.99 2.11 3gsqA1 GLU 89 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.27 3gsqA1 GLU 89 HG3 0.02 -0.00 0.01 -0.04 2.34 2.33 3gsqA1 ALA 90 H 0.05 -0.05 -0.24 -0.55 8.40 7.62 3gsqA1 ALA 90 HA 0.03 0.11 0.23 -0.75 4.34 3.96 3gsqA1 ALA 90 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 3gsqA1 GLY 91 H 0.08 0.04 -0.22 -0.55 8.43 7.79 3gsqA1 GLY 91 HA2 -0.05 0.06 0.47 -0.51 4.01 3.99 3gsqA1 GLY 91 HA3 -0.06 0.01 0.23 -0.51 4.01 3.68 3gsqA1 SER 92 H -0.15 0.08 0.18 -0.55 8.46 8.04 3gsqA1 SER 92 HA -0.02 0.15 0.68 -0.75 4.49 4.55 3gsqA1 SER 92 HB2 -0.04 0.02 0.12 -0.04 3.95 4.00 3gsqA1 SER 92 HB3 -0.10 -0.07 0.13 -0.04 3.93 3.85 3gsqA1 HIS 93 H 0.08 0.17 0.26 -0.55 8.41 8.38 3gsqA1 HIS 93 HA -0.09 0.17 0.85 -0.75 4.63 4.81 3gsqA1 HIS 93 HB2 0.10 0.01 -0.01 -0.04 3.26 3.32 3gsqA1 HIS 93 HB3 -0.04 -0.06 0.08 -0.04 3.20 3.13 3gsqA1 HIS 93 HD2 0.05 0.20 -0.29 -0.04 6.97 6.88 3gsqA1 HIS 93 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.62 3gsqA1 THR 94 H -0.07 0.13 0.28 -0.55 8.28 8.08 3gsqA1 THR 94 HA 0.06 0.41 1.15 -0.75 4.39 5.26 3gsqA1 THR 94 HB -0.06 -0.18 0.10 -0.04 4.32 4.14 3gsqA1 THR 94 HG23 0.02 0.02 -0.11 -0.04 1.22 1.11 3gsqA1 VAL 95 H 0.06 0.60 0.43 -0.55 8.24 8.78 3gsqA1 VAL 95 HA -0.11 0.28 0.89 -0.75 4.13 4.44 3gsqA1 VAL 95 HB -0.50 0.02 0.10 -0.04 2.12 1.69 3gsqA1 VAL 95 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 3gsqA1 VAL 95 HG23 -0.10 -0.01 0.05 -0.04 0.95 0.86 3gsqA1 GLN 96 H -0.23 0.58 0.38 -0.55 8.47 8.65 3gsqA1 GLN 96 HA 0.14 0.40 1.09 -0.75 4.36 5.23 3gsqA1 GLN 96 HB2 0.01 -0.11 0.05 -0.04 2.15 2.07 3gsqA1 GLN 96 HB3 0.11 0.04 -0.01 -0.04 2.02 2.11 3gsqA1 GLN 96 HG2 0.08 0.06 0.02 -0.04 2.40 2.52 3gsqA1 GLN 96 HG3 0.04 -0.02 -0.25 -0.04 2.39 2.11 3gsqA1 GLN 96 HE21 0.03 0.02 -0.08 -0.04 6.97 6.89 3gsqA1 GLN 96 HE22 0.06 0.03 -0.08 -0.04 7.69 7.67 3gsqA1 ARG 97 H 0.35 0.65 0.41 -0.55 8.46 9.31 3gsqA1 ARG 97 HA 0.32 0.26 1.07 -0.75 4.34 5.24 3gsqA1 ARG 97 HB2 0.62 -0.03 -0.08 -0.04 1.90 2.37 3gsqA1 ARG 97 HB3 0.67 -0.04 0.09 -0.04 1.80 2.48 3gsqA1 ARG 97 HG2 0.34 0.01 -0.22 -0.04 1.67 1.76 3gsqA1 ARG 97 HG3 0.32 0.03 -0.01 -0.04 1.67 1.97 3gsqA1 ARG 97 HD2 0.03 -0.02 -0.11 -0.04 3.22 3.07 3gsqA1 ARG 97 HD3 0.32 -0.01 -0.10 -0.04 3.22 3.38 3gsqA1 MET 98 H 0.19 0.61 0.36 -0.55 8.47 9.08 3gsqA1 MET 98 HA -0.08 0.40 1.00 -0.75 4.52 5.08 3gsqA1 MET 98 HB2 0.06 -0.02 -0.02 -0.04 2.15 2.12 3gsqA1 MET 98 HB3 0.07 -0.10 0.10 -0.04 2.03 2.06 3gsqA1 MET 98 HG2 -1.05 0.19 0.08 -0.04 2.63 1.81 3gsqA1 MET 98 HG3 -0.26 -0.04 -0.05 -0.04 2.56 2.16 3gsqA1 MET 98 HE3 -0.08 -0.02 -0.14 -0.04 2.10 1.83 3gsqA1 TYR 99 H -0.16 0.44 0.33 -0.55 8.29 8.35 3gsqA1 TYR 99 HA 0.26 0.12 0.26 -0.75 4.56 4.45 3gsqA1 TYR 99 HB2 0.26 0.14 0.43 -0.04 3.06 3.85 3gsqA1 TYR 99 HB3 0.07 -0.05 0.27 -0.04 2.98 3.23 3gsqA1 TYR 99 HD2 0.26 0.02 -0.21 -0.04 7.15 7.19 3gsqA1 TYR 99 HE2 0.17 -0.00 -0.09 -0.04 6.85 6.89 3gsqA1 GLY 100 H 0.16 0.48 0.42 -0.55 8.43 8.94 3gsqA1 GLY 100 HA2 0.33 -0.04 0.42 -0.51 4.01 4.21 3gsqA1 GLY 100 HA3 0.14 0.29 0.89 -0.51 4.01 4.82 3gsqA1 CYS 101 H 0.03 0.45 0.42 -0.55 8.50 8.85 3gsqA1 CYS 101 HA -0.25 0.23 1.14 -0.75 4.58 4.95 3gsqA1 CYS 101 HB2 0.09 0.08 0.10 -0.04 2.97 3.20 3gsqA1 CYS 101 HB3 0.04 0.08 0.12 -0.04 2.97 3.17 3gsqA1 ASP 102 H -0.04 0.70 0.43 -0.55 8.40 8.94 3gsqA1 ASP 102 HA 0.06 0.27 1.12 -0.75 4.63 5.33 3gsqA1 ASP 102 HB2 -0.02 -0.13 0.15 -0.04 2.71 2.67 3gsqA1 ASP 102 HB3 0.01 0.09 0.05 -0.04 2.70 2.80 3gsqA1 VAL 103 H 0.01 0.73 0.35 -0.55 8.24 8.78 3gsqA1 VAL 103 HA -0.01 0.19 0.71 -0.75 4.13 4.27 3gsqA1 VAL 103 HB 0.11 -0.09 -0.29 -0.04 2.12 1.81 3gsqA1 VAL 103 HG13 0.05 -0.01 -0.38 -0.04 0.97 0.59 3gsqA1 VAL 103 HG23 -0.04 0.04 -0.10 -0.04 0.95 0.81 3gsqA1 GLY 104 H 0.06 0.39 0.10 -0.55 8.43 8.43 3gsqA1 GLY 104 HA2 0.02 0.13 0.62 -0.51 4.01 4.26 3gsqA1 GLY 104 HA3 0.04 0.01 0.36 -0.51 4.01 3.91 3gsqA1 SER 105 H 0.05 0.11 0.06 -0.55 8.46 8.13 3gsqA1 SER 105 HA 0.19 0.54 0.32 -0.75 4.49 4.78 3gsqA1 SER 105 HB2 0.04 -0.07 0.03 -0.04 3.95 3.91 3gsqA1 SER 105 HB3 0.06 0.12 0.08 -0.04 3.93 4.14 3gsqA1 ASP 106 H 0.10 -0.04 -0.29 -0.55 8.40 7.62 3gsqA1 ASP 106 HA -0.03 0.24 0.70 -0.75 4.63 4.78 3gsqA1 ASP 106 HB2 0.02 0.04 0.10 -0.04 2.71 2.83 3gsqA1 ASP 106 HB3 0.01 0.03 0.05 -0.04 2.70 2.75 3gsqA1 TRP 107 H 0.45 0.54 -0.53 -0.55 7.97 7.88 3gsqA1 TRP 107 HA 0.05 0.09 0.18 -0.75 4.62 4.19 3gsqA1 TRP 107 HB2 0.00 0.15 0.03 -0.04 3.23 3.37 3gsqA1 TRP 107 HB3 0.00 -0.09 0.17 -0.04 3.23 3.27 3gsqA1 TRP 107 HD1 0.10 0.13 -0.16 -0.04 7.22 7.25 3gsqA1 TRP 107 HE1 0.14 0.12 -0.04 -0.04 10.20 10.38 3gsqA1 TRP 107 HE3 -0.06 -0.06 0.00 -0.04 7.59 7.43 3gsqA1 TRP 107 HZ2 -0.08 0.05 -0.07 -0.04 7.44 7.30 3gsqA1 TRP 107 HZ3 -0.10 -0.01 -0.01 -0.04 7.13 6.97 3gsqA1 TRP 107 HH2 -0.11 -0.01 -0.16 -0.04 7.19 6.87 3gsqA1 ARG 108 H 0.16 -0.05 -0.36 -0.55 8.46 7.65 3gsqA1 ARG 108 HA 0.14 0.19 0.85 -0.75 4.34 4.77 3gsqA1 ARG 108 HB2 0.09 -0.07 -0.03 -0.04 1.90 1.85 3gsqA1 ARG 108 HB3 0.11 0.05 0.02 -0.04 1.80 1.94 3gsqA1 ARG 108 HG2 0.07 0.01 -0.02 -0.04 1.67 1.70 3gsqA1 ARG 108 HG3 0.08 0.13 -0.19 -0.04 1.67 1.65 3gsqA1 ARG 108 HD2 0.05 -0.07 -0.04 -0.04 3.22 3.12 3gsqA1 ARG 108 HD3 0.05 0.01 -0.02 -0.04 3.22 3.23 3gsqA1 PHE 109 H 0.23 0.14 0.15 -0.55 8.34 8.30 3gsqA1 PHE 109 HA 0.02 0.07 0.47 -0.75 4.62 4.43 3gsqA1 PHE 109 HB2 0.00 0.06 0.19 -0.04 3.15 3.36 3gsqA1 PHE 109 HB3 0.01 -0.02 0.15 -0.04 3.06 3.16 3gsqA1 PHE 109 HD2 -0.01 0.03 -0.07 -0.04 7.28 7.20 3gsqA1 PHE 109 HE2 -0.02 0.01 -0.27 -0.04 7.38 7.07 3gsqA1 PHE 109 HZ -0.00 -0.02 -0.13 -0.04 7.32 7.12 3gsqA1 LEU 110 H -0.50 0.55 0.44 -0.55 8.37 8.32 3gsqA1 LEU 110 HA -0.26 0.17 0.93 -0.75 4.35 4.43 3gsqA1 LEU 110 HB2 -0.16 0.05 -0.20 -0.04 1.64 1.29 3gsqA1 LEU 110 HB3 -0.17 -0.02 -0.12 -0.04 1.64 1.29 3gsqA1 LEU 110 HG -0.05 -0.06 -0.08 -0.04 1.64 1.41 3gsqA1 LEU 110 HD13 -0.04 0.00 -0.18 -0.04 0.93 0.67 3gsqA1 LEU 110 HD23 -0.05 0.01 0.05 -0.04 0.89 0.86 3gsqA1 ARG 111 H -0.70 0.34 0.37 -0.55 8.46 7.92 3gsqA1 ARG 111 HA -0.27 0.18 0.85 -0.75 4.34 4.35 3gsqA1 ARG 111 HB2 -0.05 -0.09 -0.04 -0.04 1.90 1.69 3gsqA1 ARG 111 HB3 0.15 0.03 -0.10 -0.04 1.80 1.84 3gsqA1 ARG 111 HG2 -0.03 0.11 0.09 -0.04 1.67 1.80 3gsqA1 ARG 111 HG3 -0.05 -0.01 -0.19 -0.04 1.67 1.38 3gsqA1 ARG 111 HD2 0.12 -0.01 -0.07 -0.04 3.22 3.22 3gsqA1 ARG 111 HD3 0.05 -0.01 -0.00 -0.04 3.22 3.22 3gsqA1 GLY 112 H 0.17 0.30 0.25 -0.55 8.43 8.59 3gsqA1 GLY 112 HA2 -0.19 0.25 0.99 -0.51 4.01 4.55 3gsqA1 GLY 112 HA3 0.17 0.00 0.41 -0.51 4.01 4.08 3gsqA1 TYR 113 H -0.36 0.54 0.38 -0.55 8.29 8.30 3gsqA1 TYR 113 HA 0.14 0.13 0.63 -0.75 4.56 4.72 3gsqA1 TYR 113 HB2 0.14 -0.03 -0.04 -0.04 3.06 3.08 3gsqA1 TYR 113 HB3 0.10 0.09 -0.03 -0.04 2.98 3.10 3gsqA1 TYR 113 HD2 0.09 0.01 -0.39 -0.04 7.15 6.81 3gsqA1 TYR 113 HE2 0.03 0.01 -0.31 -0.04 6.85 6.53 3gsqA1 HIS 114 H 0.36 0.24 0.12 -0.55 8.41 8.58 3gsqA1 HIS 114 HA 0.40 0.25 0.85 -0.75 4.63 5.38 3gsqA1 HIS 114 HB2 0.17 0.07 -0.02 -0.04 3.26 3.44 3gsqA1 HIS 114 HB3 0.23 -0.11 0.18 -0.04 3.20 3.46 3gsqA1 HIS 114 HD2 -0.10 -0.00 0.02 -0.04 6.97 6.84 3gsqA1 HIS 114 HE1 0.19 -0.02 -0.15 -0.04 7.75 7.74 3gsqA1 GLN 115 H 0.18 0.76 0.43 -0.55 8.47 9.30 3gsqA1 GLN 115 HA 0.43 0.20 1.24 -0.75 4.36 5.47 3gsqA1 GLN 115 HB2 0.23 -0.00 0.12 -0.04 2.15 2.46 3gsqA1 GLN 115 HB3 0.25 -0.01 0.06 -0.04 2.02 2.27 3gsqA1 GLN 115 HG2 0.20 0.04 0.09 -0.04 2.40 2.69 3gsqA1 GLN 115 HG3 0.16 -0.02 -0.03 -0.04 2.39 2.47 3gsqA1 GLN 115 HE21 0.07 0.03 -0.06 -0.04 6.97 6.97 3gsqA1 GLN 115 HE22 0.18 -0.07 -0.07 -0.04 7.69 7.69 3gsqA1 TYR 116 H 0.38 0.37 0.40 -0.55 8.29 8.90 3gsqA1 TYR 116 HA 0.20 0.32 1.13 -0.75 4.56 5.45 3gsqA1 TYR 116 HB2 0.38 -0.02 -0.17 -0.04 3.06 3.21 3gsqA1 TYR 116 HB3 0.35 -0.11 0.19 -0.04 2.98 3.38 3gsqA1 TYR 116 HD2 0.24 -0.06 -0.04 -0.04 7.15 7.24 3gsqA1 TYR 116 HE2 -0.21 -0.01 -0.11 -0.04 6.85 6.48 3gsqA1 ALA 117 H -0.30 0.73 0.46 -0.55 8.40 8.74 3gsqA1 ALA 117 HA 0.13 0.14 1.01 -0.75 4.34 4.86 3gsqA1 ALA 117 HB3 0.04 -0.02 -0.23 -0.04 1.41 1.16 3gsqA1 TYR 118 H 0.13 0.59 0.24 -0.55 8.29 8.70 3gsqA1 TYR 118 HA -0.16 0.31 1.09 -0.75 4.56 5.05 3gsqA1 TYR 118 HB2 -0.23 -0.05 0.00 -0.04 3.06 2.75 3gsqA1 TYR 118 HB3 -0.06 0.02 0.13 -0.04 2.98 3.03 3gsqA1 TYR 118 HD2 -0.24 0.05 0.04 -0.04 7.15 6.96 3gsqA1 TYR 118 HE2 -0.16 0.02 -0.08 -0.04 6.85 6.58 3gsqA1 ASP 119 H -0.33 0.66 0.35 -0.55 8.40 8.53 3gsqA1 ASP 119 HA -0.21 -0.00 0.38 -0.75 4.63 4.05 3gsqA1 ASP 119 HB2 -0.48 0.08 -0.02 -0.04 2.71 2.25 3gsqA1 ASP 119 HB3 -0.22 0.05 0.26 -0.04 2.70 2.74 3gsqA1 GLY 120 H -0.07 0.03 -0.50 -0.55 8.43 7.35 3gsqA1 GLY 120 HA2 -0.02 -0.03 0.14 -0.51 4.01 3.59 3gsqA1 GLY 120 HA3 -0.04 0.13 0.31 -0.51 4.01 3.90 3gsqA1 LYS 121 H -0.02 0.40 -0.32 -0.55 8.42 7.93 3gsqA1 LYS 121 HA 0.03 0.14 0.87 -0.75 4.32 4.60 3gsqA1 LYS 121 HB2 0.03 0.06 0.05 -0.04 1.87 1.97 3gsqA1 LYS 121 HB3 0.04 0.00 0.04 -0.04 1.79 1.84 3gsqA1 LYS 121 HG2 -0.01 0.00 -0.07 -0.04 1.46 1.35 3gsqA1 LYS 121 HG3 -0.04 0.10 -0.25 -0.04 1.46 1.23 3gsqA1 LYS 121 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.61 3gsqA1 LYS 121 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 3gsqA1 LYS 121 HE2 -0.10 -0.02 0.01 -0.04 2.99 2.84 3gsqA1 LYS 121 HE3 -0.12 0.11 0.01 -0.04 2.99 2.95 3gsqA1 ASP 122 H 0.07 0.15 0.09 -0.55 8.40 8.16 3gsqA1 ASP 122 HA 0.14 0.02 0.48 -0.75 4.63 4.51 3gsqA1 ASP 122 HB2 0.08 0.00 0.11 -0.04 2.71 2.86 3gsqA1 ASP 122 HB3 0.10 0.01 -0.07 -0.04 2.70 2.69 3gsqA1 TYR 123 H 0.28 0.53 0.50 -0.55 8.29 9.05 3gsqA1 TYR 123 HA 0.13 0.11 0.98 -0.75 4.56 5.03 3gsqA1 TYR 123 HB2 0.18 -0.02 0.10 -0.04 3.06 3.28 3gsqA1 TYR 123 HB3 0.28 0.02 0.08 -0.04 2.98 3.32 3gsqA1 TYR 123 HD2 0.23 0.05 0.00 -0.04 7.15 7.39 3gsqA1 TYR 123 HE2 -0.03 -0.01 -0.09 -0.04 6.85 6.67 3gsqA1 ILE 124 H 0.40 0.39 0.35 -0.55 8.25 8.84 3gsqA1 ILE 124 HA 0.06 0.40 0.93 -0.75 4.18 4.81 3gsqA1 ILE 124 HB -0.40 -0.05 -0.13 -0.04 1.89 1.27 3gsqA1 ILE 124 HG12 0.22 -0.00 -0.13 -0.04 1.49 1.53 3gsqA1 ILE 124 HG13 0.01 0.11 -0.10 -0.04 1.21 1.18 3gsqA1 ILE 124 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.85 3gsqA1 ILE 124 HD13 -0.72 0.02 -0.11 -0.04 0.88 0.02 3gsqA1 ALA 125 H 0.34 0.43 0.35 -0.55 8.40 8.98 3gsqA1 ALA 125 HA 0.53 0.23 1.05 -0.75 4.34 5.39 3gsqA1 ALA 125 HB3 0.24 0.01 0.05 -0.04 1.41 1.67 3gsqA1 LEU 126 H 0.44 0.74 0.40 -0.55 8.37 9.40 3gsqA1 LEU 126 HA -0.45 0.09 0.78 -0.75 4.35 4.02 3gsqA1 LEU 126 HB2 -0.12 0.01 0.19 -0.04 1.64 1.68 3gsqA1 LEU 126 HB3 0.04 -0.09 0.15 -0.04 1.64 1.71 3gsqA1 LEU 126 HG -0.28 0.10 0.02 -0.04 1.64 1.43 3gsqA1 LEU 126 HD13 -1.30 0.06 -0.08 -0.04 0.93 -0.42 3gsqA1 LEU 126 HD23 -0.14 0.00 -0.08 -0.04 0.89 0.63 3gsqA1 LYS 127 H -0.20 0.60 0.32 -0.55 8.42 8.58 3gsqA1 LYS 127 HA 0.03 0.16 0.61 -0.75 4.32 4.37 3gsqA1 LYS 127 HB2 -0.07 -0.07 0.02 -0.04 1.87 1.70 3gsqA1 LYS 127 HB3 -0.01 -0.10 0.08 -0.04 1.79 1.73 3gsqA1 LYS 127 HG2 0.03 0.04 -0.03 -0.04 1.46 1.47 3gsqA1 LYS 127 HG3 0.04 0.01 -0.23 -0.04 1.46 1.24 3gsqA1 LYS 127 HD2 -0.00 -0.11 -0.19 -0.04 1.69 1.34 3gsqA1 LYS 127 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 3gsqA1 LYS 127 HE2 0.04 0.01 -0.08 -0.04 2.99 2.92 3gsqA1 LYS 127 HE3 0.07 0.06 -0.42 -0.04 2.99 2.65 3gsqA1 GLU 128 H 0.03 0.16 0.16 -0.55 8.60 8.40 3gsqA1 GLU 128 HA 0.07 0.20 0.40 -0.75 4.29 4.21 3gsqA1 GLU 128 HB2 0.04 -0.05 0.18 -0.04 2.09 2.22 3gsqA1 GLU 128 HB3 0.04 0.05 -0.03 -0.04 1.99 2.01 3gsqA1 GLU 128 HG2 0.06 0.05 0.11 -0.04 2.34 2.52 3gsqA1 GLU 128 HG3 0.06 0.00 0.08 -0.04 2.34 2.44 3gsqA1 ASP 129 H 0.00 0.00 -0.17 -0.55 8.40 7.68 3gsqA1 ASP 129 HA 0.03 0.20 0.50 -0.75 4.63 4.61 3gsqA1 ASP 129 HB2 -0.00 0.09 0.07 -0.04 2.71 2.82 3gsqA1 ASP 129 HB3 0.01 0.03 0.06 -0.04 2.70 2.76 3gsqA1 LEU 130 H -0.05 0.39 -0.54 -0.55 8.37 7.63 3gsqA1 LEU 130 HA -0.17 0.05 0.24 -0.75 4.35 3.72 3gsqA1 LEU 130 HB2 -0.06 0.14 0.17 -0.04 1.64 1.84 3gsqA1 LEU 130 HB3 -0.09 -0.09 0.14 -0.04 1.64 1.55 3gsqA1 LEU 130 HG 0.08 0.13 -0.41 -0.04 1.64 1.40 3gsqA1 LEU 130 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.85 3gsqA1 LEU 130 HD23 0.07 0.03 -0.11 -0.04 0.89 0.83 3gsqA1 ARG 131 H -0.13 -0.10 -0.27 -0.55 8.46 7.41 3gsqA1 ARG 131 HA -0.12 0.22 0.85 -0.75 4.34 4.54 3gsqA1 ARG 131 HB2 -0.05 -0.07 -0.09 -0.04 1.90 1.66 3gsqA1 ARG 131 HB3 -0.03 0.00 0.04 -0.04 1.80 1.76 3gsqA1 ARG 131 HG2 -0.04 -0.00 -0.07 -0.04 1.67 1.53 3gsqA1 ARG 131 HG3 -0.05 0.21 -0.38 -0.04 1.67 1.41 3gsqA1 ARG 131 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.06 3gsqA1 ARG 131 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3gsqA1 SER 132 H -0.25 0.00 0.10 -0.55 8.46 7.76 3gsqA1 SER 132 HA -0.16 0.21 0.71 -0.75 4.49 4.50 3gsqA1 SER 132 HB2 0.02 0.01 0.15 -0.04 3.95 4.08 3gsqA1 SER 132 HB3 -0.02 0.14 -0.17 -0.04 3.93 3.84 3gsqA1 TRP 133 H 0.17 0.26 0.19 -0.55 7.97 8.03 3gsqA1 TRP 133 HA 0.08 0.26 1.05 -0.75 4.62 5.27 3gsqA1 TRP 133 HB2 0.00 -0.01 0.00 -0.04 3.23 3.18 3gsqA1 TRP 133 HB3 0.05 0.03 -0.09 -0.04 3.23 3.18 3gsqA1 TRP 133 HD1 0.07 0.05 -0.08 -0.04 7.22 7.21 3gsqA1 TRP 133 HE1 0.13 -0.06 -0.19 -0.04 10.20 10.04 3gsqA1 TRP 133 HE3 0.26 0.05 -0.51 -0.04 7.59 7.34 3gsqA1 TRP 133 HZ2 -0.13 -0.09 -0.25 -0.04 7.44 6.93 3gsqA1 TRP 133 HZ3 0.34 0.06 -0.15 -0.04 7.13 7.34 3gsqA1 TRP 133 HH2 -0.40 0.03 -0.14 -0.04 7.19 6.64 3gsqA1 THR 134 H 0.31 0.70 0.31 -0.55 8.28 9.05 3gsqA1 THR 134 HA 0.09 0.16 0.88 -0.75 4.39 4.77 3gsqA1 THR 134 HB 0.14 -0.05 0.18 -0.04 4.32 4.56 3gsqA1 THR 134 HG23 0.06 0.01 -0.14 -0.04 1.22 1.11 3gsqA1 ALA 135 H 0.01 0.26 0.06 -0.55 8.40 8.19 3gsqA1 ALA 135 HA -0.13 0.22 0.95 -0.75 4.34 4.63 3gsqA1 ALA 135 HB3 -0.19 -0.02 -0.15 -0.04 1.41 1.01 3gsqA1 ALA 136 H -0.11 0.57 0.23 -0.55 8.40 8.54 3gsqA1 ALA 136 HA -0.00 0.07 0.30 -0.75 4.34 3.95 3gsqA1 ALA 136 HB3 0.03 -0.01 0.03 -0.04 1.41 1.43 3gsqA1 ASP 137 H -0.12 0.03 -0.00 -0.55 8.40 7.76 3gsqA1 ASP 137 HA -0.02 0.28 0.75 -0.75 4.63 4.88 3gsqA1 ASP 137 HB2 0.05 -0.03 0.19 -0.04 2.71 2.87 3gsqA1 ASP 137 HB3 0.07 0.19 -0.16 -0.04 2.70 2.75 3gsqA1 MET 138 H -0.04 0.26 0.16 -0.55 8.47 8.31 3gsqA1 MET 138 HA -0.12 0.08 0.37 -0.75 4.52 4.10 3gsqA1 MET 138 HB2 -0.08 0.05 0.11 -0.04 2.15 2.18 3gsqA1 MET 138 HB3 -0.10 0.06 0.04 -0.04 2.03 1.98 3gsqA1 MET 138 HG2 -0.03 0.02 0.08 -0.04 2.63 2.66 3gsqA1 MET 138 HG3 -0.04 0.08 0.04 -0.04 2.56 2.59 3gsqA1 MET 138 HE3 -0.04 0.01 0.01 -0.04 2.10 2.04 3gsqA1 ALA 139 H -0.16 0.13 -0.07 -0.55 8.40 7.76 3gsqA1 ALA 139 HA -0.54 0.17 0.61 -0.75 4.34 3.83 3gsqA1 ALA 139 HB3 -0.27 0.04 0.05 -0.04 1.41 1.19 3gsqA1 ALA 140 H -0.28 0.11 -0.17 -0.55 8.40 7.51 3gsqA1 ALA 140 HA -0.87 0.06 0.37 -0.75 4.34 3.15 3gsqA1 ALA 140 HB3 -0.69 0.02 0.12 -0.04 1.41 0.81 3gsqA1 GLN 141 H -0.27 0.35 -0.31 -0.55 8.47 7.69 3gsqA1 GLN 141 HA -0.33 0.00 0.47 -0.75 4.36 3.75 3gsqA1 GLN 141 HB2 -0.17 0.00 0.03 -0.04 2.15 1.97 3gsqA1 GLN 141 HB3 -0.16 0.00 0.11 -0.04 2.02 1.93 3gsqA1 GLN 141 HG2 -0.07 0.00 -0.02 -0.04 2.40 2.27 3gsqA1 GLN 141 HG3 -0.19 0.00 -0.12 -0.04 2.39 2.04 3gsqA1 GLN 141 HE21 -0.14 0.00 0.02 -0.04 6.97 6.81 3gsqA1 GLN 141 HE22 -0.15 0.00 -0.00 -0.04 7.69 7.49 3gsqA1 THR 142 H -0.29 0.51 -0.17 -0.55 8.28 7.79 3gsqA1 THR 142 HA -0.06 0.04 0.55 -0.75 4.39 4.15 3gsqA1 THR 142 HB -0.50 0.20 0.26 -0.04 4.32 4.24 3gsqA1 THR 142 HG23 -0.21 -0.01 -0.08 -0.04 1.22 0.87 3gsqA1 THR 143 H -0.37 0.37 -0.17 -0.55 8.28 7.56 3gsqA1 THR 143 HA -0.43 0.05 0.42 -0.75 4.39 3.68 3gsqA1 THR 143 HB -0.63 0.10 0.12 -0.04 4.32 3.86 3gsqA1 THR 143 HG23 -1.62 -0.01 -0.11 -0.04 1.22 -0.56 3gsqA1 LYS 144 H -0.51 0.57 -0.11 -0.55 8.42 7.81 3gsqA1 LYS 144 HA -0.58 -0.04 0.32 -0.75 4.32 3.27 3gsqA1 LYS 144 HB2 -0.30 -0.02 0.04 -0.04 1.87 1.55 3gsqA1 LYS 144 HB3 -0.41 0.11 0.20 -0.04 1.79 1.65 3gsqA1 LYS 144 HG2 -0.19 0.05 -0.18 -0.04 1.46 1.10 3gsqA1 LYS 144 HG3 0.06 -0.09 -0.02 -0.04 1.46 1.37 3gsqA1 LYS 144 HD2 0.06 -0.04 -0.09 -0.04 1.69 1.57 3gsqA1 LYS 144 HD3 -0.15 0.00 0.00 -0.04 1.68 1.50 3gsqA1 LYS 144 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 3gsqA1 LYS 144 HE3 0.11 -0.06 0.03 -0.04 2.99 3.03 3gsqA1 HIS 145 H -0.35 0.54 -0.15 -0.55 8.41 7.90 3gsqA1 HIS 145 HA -0.04 -0.00 0.41 -0.75 4.63 4.24 3gsqA1 HIS 145 HB2 -0.11 0.13 0.16 -0.04 3.26 3.40 3gsqA1 HIS 145 HB3 -0.06 -0.02 0.02 -0.04 3.20 3.10 3gsqA1 HIS 145 HD2 -0.03 -0.03 0.02 -0.04 6.97 6.89 3gsqA1 HIS 145 HE1 -0.07 -0.03 -0.04 -0.04 7.75 7.57 3gsqA1 LYS 146 H -0.09 0.50 -0.17 -0.55 8.42 8.11 3gsqA1 LYS 146 HA 0.03 0.03 0.48 -0.75 4.32 4.11 3gsqA1 LYS 146 HB2 -0.07 0.10 0.15 -0.04 1.87 2.01 3gsqA1 LYS 146 HB3 -0.17 0.13 0.19 -0.04 1.79 1.90 3gsqA1 LYS 146 HG2 0.14 -0.04 -0.09 -0.04 1.46 1.43 3gsqA1 LYS 146 HG3 0.04 -0.00 0.03 -0.04 1.46 1.48 3gsqA1 LYS 146 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.57 3gsqA1 LYS 146 HD3 0.14 -0.03 -0.05 -0.04 1.68 1.70 3gsqA1 LYS 146 HE2 0.05 -0.00 -0.03 -0.04 2.99 2.96 3gsqA1 LYS 146 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 3gsqA1 TRP 147 H -0.04 0.63 -0.11 -0.55 7.97 7.90 3gsqA1 TRP 147 HA -0.12 0.03 0.32 -0.75 4.62 4.10 3gsqA1 TRP 147 HB2 -0.57 0.14 0.08 -0.04 3.23 2.84 3gsqA1 TRP 147 HB3 -0.35 -0.16 -0.03 -0.04 3.23 2.65 3gsqA1 TRP 147 HD1 -0.17 -0.02 -0.20 -0.04 7.22 6.79 3gsqA1 TRP 147 HE1 -0.18 0.02 -0.07 -0.04 10.20 9.93 3gsqA1 TRP 147 HE3 -2.77 -0.03 -0.15 -0.04 7.59 4.59 3gsqA1 TRP 147 HZ2 -0.30 0.02 -0.08 -0.04 7.44 7.04 3gsqA1 TRP 147 HZ3 -0.83 -0.01 -0.17 -0.04 7.13 6.08 3gsqA1 TRP 147 HH2 -0.30 0.01 -0.11 -0.04 7.19 6.74 3gsqA1 GLU 148 H 0.09 0.55 -0.15 -0.55 8.60 8.55 3gsqA1 GLU 148 HA 0.11 -0.04 0.62 -0.75 4.29 4.23 3gsqA1 GLU 148 HB2 0.08 0.12 0.19 -0.04 2.09 2.44 3gsqA1 GLU 148 HB3 0.04 -0.00 0.04 -0.04 1.99 2.02 3gsqA1 GLU 148 HG2 0.23 -0.05 0.05 -0.04 2.34 2.53 3gsqA1 GLU 148 HG3 0.20 0.13 0.05 -0.04 2.34 2.68 3gsqA1 ALA 149 H 0.02 0.54 -0.06 -0.55 8.40 8.35 3gsqA1 ALA 149 HA -0.09 0.04 0.45 -0.75 4.34 4.00 3gsqA1 ALA 149 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 3gsqA1 ALA 150 H 0.03 0.25 -0.33 -0.55 8.40 7.80 3gsqA1 ALA 150 HA 0.07 0.14 0.50 -0.75 4.34 4.29 3gsqA1 ALA 150 HB3 0.04 -0.02 0.06 -0.04 1.41 1.45 3gsqA1 HIS 151 H -0.17 0.31 -0.61 -0.55 8.41 7.38 3gsqA1 HIS 151 HA 0.09 0.02 0.35 -0.75 4.63 4.33 3gsqA1 HIS 151 HB2 0.01 0.15 -0.08 -0.04 3.26 3.30 3gsqA1 HIS 151 HB3 0.02 -0.17 0.20 -0.04 3.20 3.21 3gsqA1 HIS 151 HD2 0.02 0.10 -0.13 -0.04 6.97 6.92 3gsqA1 HIS 151 HE1 0.03 -0.04 0.03 -0.04 7.75 7.72 3gsqA1 VAL 152 H 0.08 0.63 -0.05 -0.55 8.24 8.36 3gsqA1 VAL 152 HA -0.09 0.11 0.36 -0.75 4.13 3.75 3gsqA1 VAL 152 HB -0.02 -0.02 0.07 -0.04 2.12 2.12 3gsqA1 VAL 152 HG13 -0.67 -0.01 -0.14 -0.04 0.97 0.11 3gsqA1 VAL 152 HG23 -0.45 0.02 -0.02 -0.04 0.95 0.47 3gsqA1 ALA 153 H 0.32 0.20 -0.16 -0.55 8.40 8.21 3gsqA1 ALA 153 HA -0.04 0.03 0.26 -0.75 4.34 3.83 3gsqA1 ALA 153 HB3 -0.13 0.05 -0.14 -0.04 1.41 1.16 3gsqA1 GLU 154 H 0.07 0.17 -0.36 -0.55 8.60 7.94 3gsqA1 GLU 154 HA -0.02 0.00 0.46 -0.75 4.29 3.98 3gsqA1 GLU 154 HB2 0.07 0.00 0.14 -0.04 2.09 2.26 3gsqA1 GLU 154 HB3 0.00 0.00 0.03 -0.04 1.99 1.98 3gsqA1 GLU 154 HG2 0.04 0.00 0.05 -0.04 2.34 2.39 3gsqA1 GLU 154 HG3 0.03 0.01 0.05 -0.04 2.34 2.38 3gsqA1 GLN 155 H -0.01 0.41 -0.15 -0.55 8.47 8.17 3gsqA1 GLN 155 HA -0.03 0.05 0.46 -0.75 4.36 4.09 3gsqA1 GLN 155 HB2 -0.10 0.08 0.12 -0.04 2.15 2.20 3gsqA1 GLN 155 HB3 -0.07 -0.04 0.07 -0.04 2.02 1.93 3gsqA1 GLN 155 HG2 -0.03 -0.04 0.03 -0.04 2.40 2.32 3gsqA1 GLN 155 HG3 -0.02 0.25 0.13 -0.04 2.39 2.70 3gsqA1 GLN 155 HE21 -0.08 -0.03 -0.03 -0.04 6.97 6.79 3gsqA1 GLN 155 HE22 -0.06 0.01 -0.15 -0.04 7.69 7.44 3gsqA1 LEU 156 H -0.08 0.47 -0.08 -0.55 8.37 8.13 3gsqA1 LEU 156 HA -0.06 0.02 0.54 -0.75 4.35 4.09 3gsqA1 LEU 156 HB2 -0.11 0.09 0.12 -0.04 1.64 1.69 3gsqA1 LEU 156 HB3 -0.09 -0.01 -0.07 -0.04 1.64 1.43 3gsqA1 LEU 156 HG -0.27 0.03 -0.02 -0.04 1.64 1.34 3gsqA1 LEU 156 HD13 -0.36 -0.01 -0.08 -0.04 0.93 0.43 3gsqA1 LEU 156 HD23 -0.23 -0.01 0.01 -0.04 0.89 0.62 3gsqA1 ARG 157 H -0.07 0.73 0.02 -0.55 8.46 8.59 3gsqA1 ARG 157 HA -0.07 -0.01 0.46 -0.75 4.34 3.97 3gsqA1 ARG 157 HB2 -0.09 0.24 0.22 -0.04 1.90 2.22 3gsqA1 ARG 157 HB3 -0.07 0.02 0.19 -0.04 1.80 1.90 3gsqA1 ARG 157 HG2 -0.11 -0.04 -0.18 -0.04 1.67 1.29 3gsqA1 ARG 157 HG3 -0.13 -0.05 0.04 -0.04 1.67 1.48 3gsqA1 ARG 157 HD2 -0.07 0.16 -0.02 -0.04 3.22 3.25 3gsqA1 ARG 157 HD3 -0.06 -0.06 -0.01 -0.04 3.22 3.04 3gsqA1 ALA 158 H -0.04 0.44 -0.25 -0.55 8.40 8.01 3gsqA1 ALA 158 HA -0.07 0.05 0.40 -0.75 4.34 3.97 3gsqA1 ALA 158 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 3gsqA1 TYR 159 H 0.09 0.44 -0.15 -0.55 8.29 8.11 3gsqA1 TYR 159 HA -0.02 -0.09 0.56 -0.75 4.56 4.27 3gsqA1 TYR 159 HB2 -0.07 0.03 0.14 -0.04 3.06 3.11 3gsqA1 TYR 159 HB3 -0.09 0.15 0.23 -0.04 2.98 3.22 3gsqA1 TYR 159 HD2 -0.05 0.05 -0.02 -0.04 7.15 7.08 3gsqA1 TYR 159 HE2 0.09 0.01 -0.08 -0.04 6.85 6.83 3gsqA1 LEU 160 H 0.03 0.72 -0.04 -0.55 8.37 8.54 3gsqA1 LEU 160 HA -0.19 -0.05 0.25 -0.75 4.35 3.60 3gsqA1 LEU 160 HB2 -0.01 0.11 0.12 -0.04 1.64 1.82 3gsqA1 LEU 160 HB3 0.08 -0.04 0.07 -0.04 1.64 1.71 3gsqA1 LEU 160 HG 0.21 0.08 0.07 -0.04 1.64 1.96 3gsqA1 LEU 160 HD13 0.08 -0.03 -0.14 -0.04 0.93 0.79 3gsqA1 LEU 160 HD23 0.19 0.03 0.06 -0.04 0.89 1.12 3gsqA1 GLU 161 H -0.18 0.44 -0.26 -0.55 8.60 8.05 3gsqA1 GLU 161 HA -0.42 0.08 0.70 -0.75 4.29 3.90 3gsqA1 GLU 161 HB2 -0.28 0.10 0.04 -0.04 2.09 1.91 3gsqA1 GLU 161 HB3 -0.44 -0.04 0.07 -0.04 1.99 1.54 3gsqA1 GLU 161 HG2 -1.75 -0.04 -0.06 -0.04 2.34 0.45 3gsqA1 GLU 161 HG3 -0.48 0.05 -0.00 -0.04 2.34 1.86 3gsqA1 GLY 162 H -0.14 0.20 -0.36 -0.55 8.43 7.59 3gsqA1 GLY 162 HA2 -0.04 0.16 0.79 -0.51 4.01 4.40 3gsqA1 GLY 162 HA3 -0.04 0.09 0.43 -0.51 4.01 3.98 3gsqA1 THR 163 H -0.03 0.22 0.23 -0.55 8.28 8.16 3gsqA1 THR 163 HA 0.21 0.01 0.35 -0.75 4.39 4.21 3gsqA1 THR 163 HB -0.03 0.02 0.21 -0.04 4.32 4.49 3gsqA1 THR 163 HG23 0.08 0.00 -0.10 -0.04 1.22 1.16 3gsqA1 CYS 164 H -0.51 0.70 -0.08 -0.55 8.50 8.07 3gsqA1 CYS 164 HA -0.09 -0.01 0.26 -0.75 4.58 4.00 3gsqA1 CYS 164 HB2 -0.92 -0.01 -0.05 -0.04 2.97 1.95 3gsqA1 CYS 164 HB3 -0.21 0.19 0.06 -0.04 2.97 2.97 3gsqA1 VAL 165 H -0.04 0.24 -0.33 -0.55 8.24 7.56 3gsqA1 VAL 165 HA 0.03 0.02 0.38 -0.75 4.13 3.81 3gsqA1 VAL 165 HB 0.03 0.20 -0.04 -0.04 2.12 2.27 3gsqA1 VAL 165 HG13 0.08 -0.02 -0.09 -0.04 0.97 0.90 3gsqA1 VAL 165 HG23 0.19 0.03 0.02 -0.04 0.95 1.14 3gsqA1 GLU 166 H 0.03 0.60 -0.11 -0.55 8.60 8.57 3gsqA1 GLU 166 HA -0.06 0.00 0.38 -0.75 4.29 3.86 3gsqA1 GLU 166 HB2 0.12 0.00 0.12 -0.04 2.09 2.29 3gsqA1 GLU 166 HB3 -0.15 0.00 -0.01 -0.04 1.99 1.79 3gsqA1 GLU 166 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.26 3gsqA1 GLU 166 HG3 0.00 0.08 0.03 -0.04 2.34 2.41 3gsqA1 TRP 167 H 0.25 0.74 -0.08 -0.55 7.97 8.34 3gsqA1 TRP 167 HA -0.33 0.03 0.51 -0.75 4.62 4.08 3gsqA1 TRP 167 HB2 -0.09 0.13 0.09 -0.04 3.23 3.31 3gsqA1 TRP 167 HB3 -0.50 -0.04 0.02 -0.04 3.23 2.67 3gsqA1 TRP 167 HD1 -0.03 0.17 0.11 -0.04 7.22 7.42 3gsqA1 TRP 167 HE1 0.02 -0.01 -0.01 -0.04 10.20 10.16 3gsqA1 TRP 167 HE3 -0.14 -0.00 -0.00 -0.04 7.59 7.40 3gsqA1 TRP 167 HZ2 0.06 0.00 -0.02 -0.04 7.44 7.44 3gsqA1 TRP 167 HZ3 0.04 -0.00 -0.01 -0.04 7.13 7.11 3gsqA1 TRP 167 HH2 0.12 -0.03 -0.01 -0.04 7.19 7.23 3gsqA1 LEU 168 H -0.01 0.60 -0.08 -0.55 8.37 8.34 3gsqA1 LEU 168 HA -0.08 -0.00 0.55 -0.75 4.35 4.06 3gsqA1 LEU 168 HB2 0.01 0.00 0.09 -0.04 1.64 1.70 3gsqA1 LEU 168 HB3 -0.07 0.14 0.13 -0.04 1.64 1.79 3gsqA1 LEU 168 HG -0.29 0.05 -0.31 -0.04 1.64 1.05 3gsqA1 LEU 168 HD13 -0.12 -0.02 -0.10 -0.04 0.93 0.64 3gsqA1 LEU 168 HD23 -0.02 -0.03 -0.29 -0.04 0.89 0.51 3gsqA1 ARG 169 H -0.15 0.59 -0.13 -0.55 8.46 8.21 3gsqA1 ARG 169 HA -0.50 0.04 0.35 -0.75 4.34 3.48 3gsqA1 ARG 169 HB2 -0.05 0.11 0.17 -0.04 1.90 2.09 3gsqA1 ARG 169 HB3 0.17 -0.04 0.02 -0.04 1.80 1.91 3gsqA1 ARG 169 HG2 0.16 -0.03 0.06 -0.04 1.67 1.82 3gsqA1 ARG 169 HG3 0.01 0.19 0.10 -0.04 1.67 1.93 3gsqA1 ARG 169 HD2 0.23 0.22 0.07 -0.04 3.22 3.70 3gsqA1 ARG 169 HD3 0.08 -0.10 -0.02 -0.04 3.22 3.15 3gsqA1 ARG 170 H -0.28 0.43 -0.17 -0.55 8.46 7.88 3gsqA1 ARG 170 HA -0.17 0.02 0.45 -0.75 4.34 3.88 3gsqA1 ARG 170 HB2 -0.49 0.03 0.12 -0.04 1.90 1.52 3gsqA1 ARG 170 HB3 -0.54 0.09 0.20 -0.04 1.80 1.50 3gsqA1 ARG 170 HG2 -0.14 -0.02 -0.21 -0.04 1.67 1.26 3gsqA1 ARG 170 HG3 -0.29 -0.02 0.02 -0.04 1.67 1.34 3gsqA1 ARG 170 HD2 -1.28 -0.02 -0.01 -0.04 3.22 1.87 3gsqA1 ARG 170 HD3 -0.49 0.01 -0.01 -0.04 3.22 2.69 3gsqA1 TYR 171 H -0.37 0.69 -0.07 -0.55 8.29 7.99 3gsqA1 TYR 171 HA -0.17 -0.01 0.45 -0.75 4.56 4.07 3gsqA1 TYR 171 HB2 -0.33 0.10 0.14 -0.04 3.06 2.94 3gsqA1 TYR 171 HB3 -0.62 -0.08 -0.00 -0.04 2.98 2.24 3gsqA1 TYR 171 HD2 -0.02 -0.02 -0.05 -0.04 7.15 7.02 3gsqA1 TYR 171 HE2 0.30 -0.04 -0.07 -0.04 6.85 7.00 3gsqA1 LEU 172 H -0.38 0.74 -0.15 -0.55 8.37 8.04 3gsqA1 LEU 172 HA -0.54 -0.03 0.30 -0.75 4.35 3.33 3gsqA1 LEU 172 HB2 -0.98 0.12 0.11 -0.04 1.64 0.85 3gsqA1 LEU 172 HB3 -0.89 -0.01 -0.08 -0.04 1.64 0.63 3gsqA1 LEU 172 HG -0.62 0.07 -0.03 -0.04 1.64 1.02 3gsqA1 LEU 172 HD13 -1.48 -0.02 -0.13 -0.04 0.93 -0.74 3gsqA1 LEU 172 HD23 -0.72 -0.02 -0.09 -0.04 0.89 0.01 3gsqA1 GLU 173 H -0.15 0.47 -0.28 -0.55 8.60 8.10 3gsqA1 GLU 173 HA 0.06 0.04 0.55 -0.75 4.29 4.18 3gsqA1 GLU 173 HB2 -0.01 0.11 0.21 -0.04 2.09 2.35 3gsqA1 GLU 173 HB3 0.03 -0.06 0.04 -0.04 1.99 1.96 3gsqA1 GLU 173 HG2 0.18 -0.04 0.02 -0.04 2.34 2.46 3gsqA1 GLU 173 HG3 0.44 0.03 0.00 -0.04 2.34 2.77 3gsqA1 ASN 174 H -0.08 0.63 0.06 -0.55 8.53 8.58 3gsqA1 ASN 174 HA 0.01 0.03 0.40 -0.75 4.76 4.45 3gsqA1 ASN 174 HB2 0.10 0.03 0.13 -0.04 2.88 3.10 3gsqA1 ASN 174 HB3 0.16 -0.00 0.11 -0.04 2.79 3.01 3gsqA1 ASN 174 HD21 0.02 -0.07 -0.02 -0.04 7.03 6.92 3gsqA1 ASN 174 HD22 0.17 0.00 -0.02 -0.04 7.74 7.85 3gsqA1 GLY 175 H -0.44 0.65 -0.30 -0.55 8.43 7.81 3gsqA1 GLY 175 HA2 -0.24 0.08 0.77 -0.51 4.01 4.11 3gsqA1 GLY 175 HA3 -1.32 0.01 0.34 -0.51 4.01 2.54 3gsqA1 LYS 176 H -0.13 0.46 -0.46 -0.55 8.42 7.74 3gsqA1 LYS 176 HA -0.09 0.00 0.29 -0.75 4.32 3.77 3gsqA1 LYS 176 HB2 0.02 0.00 0.06 -0.04 1.87 1.91 3gsqA1 LYS 176 HB3 -0.00 0.00 0.24 -0.04 1.79 1.99 3gsqA1 LYS 176 HG2 -0.01 -0.09 0.05 -0.04 1.46 1.37 3gsqA1 LYS 176 HG3 0.00 -0.04 -0.08 -0.04 1.46 1.30 3gsqA1 LYS 176 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 3gsqA1 LYS 176 HD3 0.01 0.07 0.09 -0.04 1.68 1.82 3gsqA1 LYS 176 HE2 0.01 -0.06 0.02 -0.04 2.99 2.91 3gsqA1 LYS 176 HE3 0.01 -0.06 0.02 -0.04 2.99 2.92 3gsqA1 GLU 177 H -0.02 0.14 -0.27 -0.55 8.60 7.91 3gsqA1 GLU 177 HA 0.01 0.09 0.24 -0.75 4.29 3.87 3gsqA1 GLU 177 HB2 0.03 -0.02 0.03 -0.04 2.09 2.09 3gsqA1 GLU 177 HB3 0.02 0.04 0.05 -0.04 1.99 2.06 3gsqA1 GLU 177 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 3gsqA1 GLU 177 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 3gsqA1 THR 178 H -0.04 0.28 -0.16 -0.55 8.28 7.80 3gsqA1 THR 178 HA -0.02 0.27 1.08 -0.75 4.39 4.96 3gsqA1 THR 178 HB -0.05 0.03 0.01 -0.04 4.32 4.27 3gsqA1 THR 178 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.13 3gsqA1 LEU 179 H -0.17 0.56 0.17 -0.55 8.37 8.37 3gsqA1 LEU 179 HA -0.03 0.04 0.32 -0.75 4.35 3.93 3gsqA1 LEU 179 HB2 -0.36 0.05 -0.10 -0.04 1.64 1.19 3gsqA1 LEU 179 HB3 -0.25 -0.02 -0.03 -0.04 1.64 1.30 3gsqA1 LEU 179 HG -0.69 -0.02 0.08 -0.04 1.64 0.97 3gsqA1 LEU 179 HD13 -1.15 0.00 -0.13 -0.04 0.93 -0.39 3gsqA1 LEU 179 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.95 3gsqA1 GLN 180 H -0.04 0.32 -0.20 -0.55 8.47 8.00 3gsqA1 GLN 180 HA 0.14 0.17 0.74 -0.75 4.36 4.66 3gsqA1 GLN 180 HB2 0.04 0.10 0.10 -0.04 2.15 2.36 3gsqA1 GLN 180 HB3 0.12 -0.02 0.12 -0.04 2.02 2.20 3gsqA1 GLN 180 HG2 0.12 0.05 -0.06 -0.04 2.40 2.48 3gsqA1 GLN 180 HG3 -0.07 -0.06 -0.14 -0.04 2.39 2.07 3gsqA1 GLN 180 HE21 0.35 -0.08 -0.11 -0.04 6.97 7.09 3gsqA1 GLN 180 HE22 0.03 0.42 -0.11 -0.04 7.69 7.98 3gsqA1 ARG 181 H 0.05 0.21 -0.53 -0.55 8.46 7.64 3gsqA1 ARG 181 HA 0.09 0.06 0.79 -0.75 4.34 4.52 3gsqA1 ARG 181 HB2 0.03 0.08 -0.01 -0.04 1.90 1.96 3gsqA1 ARG 181 HB3 0.03 0.03 0.05 -0.04 1.80 1.87 3gsqA1 ARG 181 HG2 0.08 0.15 -0.07 -0.04 1.67 1.79 3gsqA1 ARG 181 HG3 0.06 -0.07 0.07 -0.04 1.67 1.69 3gsqA1 ARG 181 HD2 0.04 -0.08 0.04 -0.04 3.22 3.17 3gsqA1 ARG 181 HD3 0.03 0.16 0.11 -0.04 3.22 3.48 3gsqA1 THR 182 H 0.13 0.13 0.15 -0.55 8.28 8.15 3gsqA1 THR 182 HA 0.31 0.25 0.89 -0.75 4.39 5.08 3gsqA1 THR 182 HB 0.22 -0.05 -0.03 -0.04 4.32 4.42 3gsqA1 THR 182 HG23 0.12 0.02 -0.13 -0.04 1.22 1.19 3gsqA1 ASP 183 H 0.37 0.65 0.28 -0.55 8.40 9.15 3gsqA1 ASP 183 HA 0.15 0.14 0.95 -0.75 4.63 5.12 3gsqA1 ASP 183 HB2 0.25 -0.19 0.17 -0.04 2.71 2.90 3gsqA1 ASP 183 HB3 0.14 0.18 0.11 -0.04 2.70 3.09 3gsqA1 ALA 184 H 0.12 0.15 0.08 -0.55 8.40 8.21 3gsqA1 ALA 184 HA 0.10 -0.03 0.37 -0.75 4.34 4.02 3gsqA1 ALA 184 HB3 0.09 0.07 -0.01 -0.04 1.41 1.52 3gsqA1 PRO 185 HA 0.19 0.25 0.31 -0.51 4.44 4.68 3gsqA1 PRO 185 HB2 -0.02 -0.02 -0.17 -0.04 2.28 2.03 3gsqA1 PRO 185 HB3 -0.25 -0.00 -0.07 -0.04 2.02 1.65 3gsqA1 PRO 185 HG2 -0.08 0.01 -0.03 -0.04 2.03 1.89 3gsqA1 PRO 185 HG3 -0.31 0.01 -0.09 -0.04 2.03 1.61 3gsqA1 PRO 185 HD2 -0.04 0.06 0.07 -0.04 3.68 3.73 3gsqA1 PRO 185 HD3 -0.64 0.10 0.10 -0.04 3.65 3.16 3gsqA1 LYS 186 H 0.16 0.76 0.31 -0.55 8.42 9.10 3gsqA1 LYS 186 HA 0.08 0.10 0.78 -0.75 4.32 4.54 3gsqA1 LYS 186 HB2 0.12 -0.09 0.13 -0.04 1.87 1.99 3gsqA1 LYS 186 HB3 0.09 -0.01 0.01 -0.04 1.79 1.84 3gsqA1 LYS 186 HG2 0.06 0.01 -0.01 -0.04 1.46 1.48 3gsqA1 LYS 186 HG3 0.09 0.17 -0.00 -0.04 1.46 1.68 3gsqA1 LYS 186 HD2 0.06 -0.04 -0.04 -0.04 1.69 1.63 3gsqA1 LYS 186 HD3 0.04 -0.05 -0.02 -0.04 1.68 1.61 3gsqA1 LYS 186 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 3gsqA1 LYS 186 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 3gsqA1 THR 187 H 0.09 0.19 0.15 -0.55 8.28 8.16 3gsqA1 THR 187 HA 0.17 0.38 0.97 -0.75 4.39 5.17 3gsqA1 THR 187 HB 0.05 0.00 0.02 -0.04 4.32 4.35 3gsqA1 THR 187 HG23 0.02 0.02 -0.18 -0.04 1.22 1.04 3gsqA1 HIS 188 H 0.11 0.40 0.33 -0.55 8.41 8.70 3gsqA1 HIS 188 HA 0.10 0.10 0.22 -0.75 4.63 4.30 3gsqA1 HIS 188 HB2 0.08 -0.02 0.19 -0.04 3.26 3.48 3gsqA1 HIS 188 HB3 0.05 0.13 0.09 -0.04 3.20 3.43 3gsqA1 HIS 188 HD2 0.06 0.08 -0.27 -0.04 6.97 6.80 3gsqA1 HIS 188 HE1 -0.52 -0.01 -0.13 -0.04 7.75 7.05 3gsqA1 MET 189 H 0.31 0.24 0.19 -0.55 8.47 8.67 3gsqA1 MET 189 HA 0.23 0.38 1.15 -0.75 4.52 5.52 3gsqA1 MET 189 HB2 0.26 -0.05 -0.14 -0.04 2.15 2.18 3gsqA1 MET 189 HB3 0.50 0.00 0.01 -0.04 2.03 2.49 3gsqA1 MET 189 HG2 0.35 0.07 -0.10 -0.04 2.63 2.91 3gsqA1 MET 189 HG3 0.38 0.03 -0.19 -0.04 2.56 2.73 3gsqA1 MET 189 HE3 0.25 0.01 -0.35 -0.04 2.10 1.97 3gsqA1 THR 190 H 0.22 0.57 0.36 -0.55 8.28 8.88 3gsqA1 THR 190 HA 0.28 0.23 1.01 -0.75 4.39 5.15 3gsqA1 THR 190 HB -0.11 0.01 0.08 -0.04 4.32 4.27 3gsqA1 THR 190 HG23 0.25 0.01 -0.12 -0.04 1.22 1.32 3gsqA1 HIS 191 H -0.27 0.26 0.20 -0.55 8.41 8.05 3gsqA1 HIS 191 HA -0.68 0.33 1.05 -0.75 4.63 4.58 3gsqA1 HIS 191 HB2 -2.75 -0.01 -0.09 -0.04 3.26 0.38 3gsqA1 HIS 191 HB3 -0.88 -0.01 0.11 -0.04 3.20 2.38 3gsqA1 HIS 191 HD2 -1.30 -0.04 -0.03 -0.04 6.97 5.55 3gsqA1 HIS 191 HE1 -0.13 -0.02 -0.15 -0.04 7.75 7.41 3gsqA1 HIS 192 H -0.62 0.66 0.41 -0.55 8.41 8.31 3gsqA1 HIS 192 HA -0.07 0.16 0.70 -0.75 4.63 4.66 3gsqA1 HIS 192 HB2 -0.18 -0.05 0.00 -0.04 3.26 2.99 3gsqA1 HIS 192 HB3 -0.10 0.04 0.08 -0.04 3.20 3.18 3gsqA1 HIS 192 HD2 -0.13 -0.01 -0.16 -0.04 6.97 6.62 3gsqA1 HIS 192 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.72 3gsqA1 ALA 193 H 0.03 0.25 0.19 -0.55 8.40 8.32 3gsqA1 ALA 193 HA -0.13 0.15 1.13 -0.75 4.34 4.74 3gsqA1 ALA 193 HB3 0.01 0.05 0.07 -0.04 1.41 1.49 3gsqA1 VAL 194 H -0.08 0.33 0.22 -0.55 8.24 8.16 3gsqA1 VAL 194 HA -0.05 0.19 0.84 -0.75 4.13 4.36 3gsqA1 VAL 194 HB -0.03 0.03 0.05 -0.04 2.12 2.12 3gsqA1 VAL 194 HG13 -0.07 0.02 -0.14 -0.04 0.97 0.74 3gsqA1 VAL 194 HG23 -0.01 -0.04 -0.14 -0.04 0.95 0.72 3gsqA1 SER 195 H -0.08 0.15 0.25 -0.55 8.46 8.24 3gsqA1 SER 195 HA -0.11 0.23 0.54 -0.75 4.49 4.40 3gsqA1 SER 195 HB2 -0.54 -0.12 0.24 -0.04 3.95 3.49 3gsqA1 SER 195 HB3 -0.06 0.18 0.09 -0.04 3.93 4.10 3gsqA1 ASP 196 H -0.43 0.19 0.14 -0.55 8.40 7.76 3gsqA1 ASP 196 HA -0.12 0.24 0.81 -0.75 4.63 4.81 3gsqA1 ASP 196 HB2 -0.07 0.05 0.17 -0.04 2.71 2.81 3gsqA1 ASP 196 HB3 -0.10 0.03 0.07 -0.04 2.70 2.65 3gsqA1 HIS 197 H -0.66 -0.05 -0.17 -0.55 8.41 6.98 3gsqA1 HIS 197 HA -0.01 0.30 1.04 -0.75 4.63 5.20 3gsqA1 HIS 197 HB2 -0.02 0.02 -0.01 -0.04 3.26 3.21 3gsqA1 HIS 197 HB3 -0.01 0.07 0.10 -0.04 3.20 3.32 3gsqA1 HIS 197 HD2 -0.01 0.07 -0.05 -0.04 6.97 6.94 3gsqA1 HIS 197 HE1 -0.02 0.06 0.02 -0.04 7.75 7.77 3gsqA1 GLU 198 H -0.04 0.06 -0.04 -0.55 8.60 8.03 3gsqA1 GLU 198 HA -0.03 0.27 0.64 -0.75 4.29 4.41 3gsqA1 GLU 198 HB2 0.09 -0.01 -0.08 -0.04 2.09 2.05 3gsqA1 GLU 198 HB3 0.01 -0.15 0.09 -0.04 1.99 1.91 3gsqA1 GLU 198 HG2 -0.08 0.08 -0.13 -0.04 2.34 2.16 3gsqA1 GLU 198 HG3 -0.05 0.06 -0.08 -0.04 2.34 2.23 3gsqA1 ALA 199 H -0.15 0.90 0.43 -0.55 8.40 9.03 3gsqA1 ALA 199 HA -0.25 0.16 1.13 -0.75 4.34 4.62 3gsqA1 ALA 199 HB3 -0.36 0.00 -0.03 -0.04 1.41 0.99 3gsqA1 THR 200 H -0.39 0.81 0.39 -0.55 8.28 8.54 3gsqA1 THR 200 HA -0.31 0.30 1.08 -0.75 4.39 4.70 3gsqA1 THR 200 HB -0.16 -0.07 0.08 -0.04 4.32 4.13 3gsqA1 THR 200 HG23 -0.17 -0.00 -0.23 -0.04 1.22 0.78 3gsqA1 LEU 201 H -0.44 0.76 0.35 -0.55 8.37 8.50 3gsqA1 LEU 201 HA -0.35 0.30 1.08 -0.75 4.35 4.63 3gsqA1 LEU 201 HB2 -0.72 -0.02 0.14 -0.04 1.64 1.01 3gsqA1 LEU 201 HB3 -0.03 0.03 -0.01 -0.04 1.64 1.59 3gsqA1 LEU 201 HG -0.47 -0.07 -0.17 -0.04 1.64 0.90 3gsqA1 LEU 201 HD13 -0.33 -0.01 -0.04 -0.04 0.93 0.52 3gsqA1 LEU 201 HD23 -0.32 -0.00 -0.02 -0.04 0.89 0.51 3gsqA1 ARG 202 H -0.04 0.70 0.29 -0.55 8.46 8.86 3gsqA1 ARG 202 HA 0.12 0.24 1.09 -0.75 4.34 5.04 3gsqA1 ARG 202 HB2 -0.29 -0.02 -0.16 -0.04 1.90 1.40 3gsqA1 ARG 202 HB3 -0.08 -0.08 0.05 -0.04 1.80 1.64 3gsqA1 ARG 202 HG2 -0.94 -0.00 -0.32 -0.04 1.67 0.36 3gsqA1 ARG 202 HG3 -0.59 0.03 -0.18 -0.04 1.67 0.89 3gsqA1 ARG 202 HD2 -0.51 -0.02 -0.13 -0.04 3.22 2.52 3gsqA1 ARG 202 HD3 -2.60 0.01 -0.15 -0.04 3.22 0.44 3gsqA1 CYS 203 H 0.22 0.86 0.36 -0.55 8.50 9.40 3gsqA1 CYS 203 HA 0.07 0.19 1.00 -0.75 4.58 5.10 3gsqA1 CYS 203 HB2 -0.51 -0.04 -0.03 -0.04 2.97 2.36 3gsqA1 CYS 203 HB3 -0.31 -0.00 0.16 -0.04 2.97 2.77 3gsqA1 TRP 204 H 0.14 0.80 0.42 -0.55 7.97 8.78 3gsqA1 TRP 204 HA 0.14 0.17 0.96 -0.75 4.62 5.13 3gsqA1 TRP 204 HB2 -0.60 -0.03 0.10 -0.04 3.23 2.66 3gsqA1 TRP 204 HB3 -0.01 0.05 -0.12 -0.04 3.23 3.11 3gsqA1 TRP 204 HD1 -0.34 0.06 -0.20 -0.04 7.22 6.70 3gsqA1 TRP 204 HE1 -0.18 -0.04 -0.13 -0.04 10.20 9.80 3gsqA1 TRP 204 HE3 0.24 0.10 -0.09 -0.04 7.59 7.79 3gsqA1 TRP 204 HZ2 -0.20 -0.02 -0.10 -0.04 7.44 7.08 3gsqA1 TRP 204 HZ3 0.31 0.00 -0.10 -0.04 7.13 7.29 3gsqA1 TRP 204 HH2 0.19 -0.00 -0.09 -0.04 7.19 7.25 3gsqA1 ALA 205 H 0.33 0.79 0.40 -0.55 8.40 9.38 3gsqA1 ALA 205 HA 0.20 0.19 0.66 -0.75 4.34 4.64 3gsqA1 ALA 205 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.29 3gsqA1 LEU 206 H 0.29 0.52 0.24 -0.55 8.37 8.87 3gsqA1 LEU 206 HA 0.30 0.13 1.10 -0.75 4.35 5.13 3gsqA1 LEU 206 HB2 0.19 0.08 0.07 -0.04 1.64 1.93 3gsqA1 LEU 206 HB3 0.14 -0.03 0.08 -0.04 1.64 1.78 3gsqA1 LEU 206 HG 0.40 -0.05 -0.38 -0.04 1.64 1.57 3gsqA1 LEU 206 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 3gsqA1 LEU 206 HD23 0.38 0.02 0.02 -0.04 0.89 1.26 3gsqA1 SER 207 H 0.02 0.22 0.20 -0.55 8.46 8.35 3gsqA1 SER 207 HA -0.00 -0.07 0.29 -0.75 4.49 3.96 3gsqA1 SER 207 HB2 0.08 -0.10 -0.47 -0.04 3.95 3.41 3gsqA1 SER 207 HB3 0.09 0.14 0.05 -0.04 3.93 4.17 3gsqA1 PHE 208 H -0.31 0.30 0.03 -0.55 8.34 7.81 3gsqA1 PHE 208 HA 0.05 0.38 0.75 -0.75 4.62 5.05 3gsqA1 PHE 208 HB2 -0.54 0.10 -0.01 -0.04 3.15 2.66 3gsqA1 PHE 208 HB3 -0.17 -0.07 -0.27 -0.04 3.06 2.51 3gsqA1 PHE 208 HD2 0.07 0.11 -0.40 -0.04 7.28 7.03 3gsqA1 PHE 208 HE2 0.07 0.14 -0.24 -0.04 7.38 7.32 3gsqA1 PHE 208 HZ 0.07 0.00 -0.38 -0.04 7.32 6.98 3gsqA1 TYR 209 H 0.41 0.66 0.32 -0.55 8.29 9.14 3gsqA1 TYR 209 HA 0.41 -0.03 0.37 -0.75 4.56 4.55 3gsqA1 TYR 209 HB2 0.20 0.05 -0.07 -0.04 3.06 3.20 3gsqA1 TYR 209 HB3 0.19 -0.02 0.03 -0.04 2.98 3.14 3gsqA1 TYR 209 HD2 0.26 0.17 -0.09 -0.04 7.15 7.45 3gsqA1 TYR 209 HE2 0.22 0.10 -0.08 -0.04 6.85 7.05 3gsqA1 PRO 210 HA -1.06 0.11 0.34 -0.51 4.44 3.32 3gsqA1 PRO 210 HB2 -0.26 -0.16 0.10 -0.04 2.28 1.92 3gsqA1 PRO 210 HB3 -0.49 0.06 0.16 -0.04 2.02 1.71 3gsqA1 PRO 210 HG2 -0.16 -0.04 0.05 -0.04 2.03 1.84 3gsqA1 PRO 210 HG3 -0.11 0.13 0.10 -0.04 2.03 2.10 3gsqA1 PRO 210 HD2 -0.01 0.03 0.31 -0.04 3.68 3.97 3gsqA1 PRO 210 HD3 0.13 0.25 0.25 -0.04 3.65 4.23 3gsqA1 ALA 211 H -0.45 0.10 0.10 -0.55 8.40 7.61 3gsqA1 ALA 211 HA -0.33 0.14 0.25 -0.75 4.34 3.64 3gsqA1 ALA 211 HB3 -0.98 0.01 0.02 -0.04 1.41 0.41 3gsqA1 GLU 212 H -0.12 -0.04 -0.26 -0.55 8.60 7.63 3gsqA1 GLU 212 HA -0.06 0.00 0.31 -0.75 4.29 3.79 3gsqA1 GLU 212 HB2 -0.10 0.00 0.03 -0.04 2.09 1.98 3gsqA1 GLU 212 HB3 -0.11 0.00 0.02 -0.04 1.99 1.85 3gsqA1 GLU 212 HG2 -0.09 0.00 -0.08 -0.04 2.34 2.14 3gsqA1 GLU 212 HG3 -0.08 0.00 -0.26 -0.04 2.34 1.96 3gsqA1 ILE 213 H -0.04 0.25 0.22 -0.55 8.25 8.13 3gsqA1 ILE 213 HA -0.04 0.17 0.61 -0.75 4.18 4.17 3gsqA1 ILE 213 HB -0.30 0.15 -0.30 -0.04 1.89 1.41 3gsqA1 ILE 213 HG12 -0.24 -0.05 -0.22 -0.04 1.49 0.95 3gsqA1 ILE 213 HG13 -0.17 0.19 0.10 -0.04 1.21 1.29 3gsqA1 ILE 213 HG23 -0.13 -0.02 -0.16 -0.04 0.93 0.59 3gsqA1 ILE 213 HD13 -0.97 -0.02 -0.16 -0.04 0.88 -0.31 3gsqA1 THR 214 H -0.07 0.67 0.29 -0.55 8.28 8.63 3gsqA1 THR 214 HA -0.06 0.16 0.87 -0.75 4.39 4.61 3gsqA1 THR 214 HB -0.04 -0.07 0.14 -0.04 4.32 4.31 3gsqA1 THR 214 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.02 3gsqA1 LEU 215 H -0.07 0.24 0.09 -0.55 8.37 8.08 3gsqA1 LEU 215 HA -0.11 0.36 0.95 -0.75 4.35 4.80 3gsqA1 LEU 215 HB2 -0.09 -0.02 0.01 -0.04 1.64 1.50 3gsqA1 LEU 215 HB3 -0.16 0.02 -0.08 -0.04 1.64 1.37 3gsqA1 LEU 215 HG -0.12 -0.05 -0.30 -0.04 1.64 1.13 3gsqA1 LEU 215 HD13 -0.05 0.03 -0.30 -0.04 0.93 0.57 3gsqA1 LEU 215 HD23 -0.13 0.02 -0.18 -0.04 0.89 0.57 3gsqA1 THR 216 H -0.10 0.58 0.30 -0.55 8.28 8.51 3gsqA1 THR 216 HA 0.00 0.16 0.79 -0.75 4.39 4.59 3gsqA1 THR 216 HB 0.05 0.05 0.07 -0.04 4.32 4.45 3gsqA1 THR 216 HG23 -0.01 -0.02 -0.21 -0.04 1.22 0.95 3gsqA1 TRP 217 H 0.27 0.24 0.21 -0.55 7.97 8.15 3gsqA1 TRP 217 HA 0.17 0.29 1.07 -0.75 4.62 5.39 3gsqA1 TRP 217 HB2 0.09 0.10 0.11 -0.04 3.23 3.49 3gsqA1 TRP 217 HB3 0.17 0.03 -0.05 -0.04 3.23 3.33 3gsqA1 TRP 217 HD1 0.05 0.02 -0.21 -0.04 7.22 7.04 3gsqA1 TRP 217 HE1 0.03 -0.01 -0.80 -0.04 10.20 9.38 3gsqA1 TRP 217 HE3 0.17 0.13 -0.28 -0.04 7.59 7.57 3gsqA1 TRP 217 HZ2 -0.02 -0.02 -0.31 -0.04 7.44 7.05 3gsqA1 TRP 217 HZ3 0.12 0.06 -0.39 -0.04 7.13 6.88 3gsqA1 TRP 217 HH2 0.05 -0.04 -0.26 -0.04 7.19 6.90 3gsqA1 GLN 218 H 0.50 0.76 0.36 -0.55 8.47 9.55 3gsqA1 GLN 218 HA 0.16 0.16 0.73 -0.75 4.36 4.67 3gsqA1 GLN 218 HB2 0.39 0.01 -0.04 -0.04 2.15 2.47 3gsqA1 GLN 218 HB3 0.10 -0.12 -0.27 -0.04 2.02 1.69 3gsqA1 GLN 218 HG2 -0.03 -0.05 -0.48 -0.04 2.40 1.80 3gsqA1 GLN 218 HG3 -0.12 -0.01 -0.44 -0.04 2.39 1.78 3gsqA1 GLN 218 HE21 -0.43 0.03 -0.14 -0.04 6.97 6.39 3gsqA1 GLN 218 HE22 -0.54 -0.03 -0.20 -0.04 7.69 6.89 3gsqA1 ARG 219 H 0.04 0.92 0.21 -0.55 8.46 9.07 3gsqA1 ARG 219 HA -0.34 0.24 0.78 -0.75 4.34 4.27 3gsqA1 ARG 219 HB2 -0.08 -0.02 -0.06 -0.04 1.90 1.69 3gsqA1 ARG 219 HB3 -0.10 0.02 0.08 -0.04 1.80 1.76 3gsqA1 ARG 219 HG2 -1.28 -0.00 -0.05 -0.04 1.67 0.30 3gsqA1 ARG 219 HG3 -0.42 -0.01 -0.05 -0.04 1.67 1.16 3gsqA1 ARG 219 HD2 -0.19 0.04 -0.34 -0.04 3.22 2.70 3gsqA1 ARG 219 HD3 -0.25 -0.03 -0.06 -0.04 3.22 2.84 3gsqA1 ASP 220 H -0.14 0.77 0.26 -0.55 8.40 8.74 3gsqA1 ASP 220 HA -0.03 0.07 0.36 -0.75 4.63 4.28 3gsqA1 ASP 220 HB2 -0.06 0.09 -0.09 -0.04 2.71 2.61 3gsqA1 ASP 220 HB3 -0.03 -0.00 0.22 -0.04 2.70 2.85 3gsqA1 GLY 221 H 0.03 0.09 -0.38 -0.55 8.43 7.63 3gsqA1 GLY 221 HA2 0.04 -0.01 0.18 -0.51 4.01 3.71 3gsqA1 GLY 221 HA3 0.01 0.11 0.36 -0.51 4.01 3.98 3gsqA1 GLU 222 H 0.00 0.47 -0.39 -0.55 8.60 8.13 3gsqA1 GLU 222 HA -0.01 0.16 0.95 -0.75 4.29 4.64 3gsqA1 GLU 222 HB2 -0.00 0.03 -0.01 -0.04 2.09 2.07 3gsqA1 GLU 222 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.97 3gsqA1 GLU 222 HG2 -0.01 0.18 -0.16 -0.04 2.34 2.30 3gsqA1 GLU 222 HG3 -0.01 -0.05 -0.03 -0.04 2.34 2.21 3gsqA1 ASP 223 H -0.00 0.12 0.12 -0.55 8.40 8.09 3gsqA1 ASP 223 HA 0.05 0.16 0.46 -0.75 4.63 4.55 3gsqA1 ASP 223 HB2 0.01 -0.04 0.11 -0.04 2.71 2.75 3gsqA1 ASP 223 HB3 0.03 0.03 -0.03 -0.04 2.70 2.69 3gsqA1 GLN 224 H 0.15 0.76 0.31 -0.55 8.47 9.15 3gsqA1 GLN 224 HA 0.08 0.05 0.89 -0.75 4.36 4.63 3gsqA1 GLN 224 HB2 0.12 0.01 -0.11 -0.04 2.15 2.14 3gsqA1 GLN 224 HB3 0.25 -0.02 -0.17 -0.04 2.02 2.04 3gsqA1 GLN 224 HG2 0.15 -0.02 -0.17 -0.04 2.40 2.32 3gsqA1 GLN 224 HG3 0.10 0.07 -0.36 -0.04 2.39 2.16 3gsqA1 GLN 224 HE21 0.07 -0.10 -0.05 -0.04 6.97 6.85 3gsqA1 GLN 224 HE22 0.03 0.64 -0.03 -0.04 7.69 8.29 3gsqA1 THR 225 H 0.06 0.04 0.16 -0.55 8.28 7.99 3gsqA1 THR 225 HA 0.09 0.23 0.97 -0.75 4.39 4.92 3gsqA1 THR 225 HB 0.03 -0.00 -0.00 -0.04 4.32 4.31 3gsqA1 THR 225 HG23 0.04 0.01 -0.06 -0.04 1.22 1.16 3gsqA1 GLN 226 H 0.04 -0.02 0.15 -0.55 8.47 8.09 3gsqA1 GLN 226 HA 0.01 0.06 0.57 -0.75 4.36 4.24 3gsqA1 GLN 226 HB2 0.02 -0.00 0.13 -0.04 2.15 2.26 3gsqA1 GLN 226 HB3 0.00 0.04 0.01 -0.04 2.02 2.04 3gsqA1 GLN 226 HG2 0.01 0.02 0.08 -0.04 2.40 2.47 3gsqA1 GLN 226 HG3 0.01 -0.03 0.09 -0.04 2.39 2.42 3gsqA1 GLN 226 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 3gsqA1 GLN 226 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 3gsqA1 ASP 227 H -0.01 0.11 0.21 -0.55 8.40 8.16 3gsqA1 ASP 227 HA -0.03 0.01 0.34 -0.75 4.63 4.20 3gsqA1 ASP 227 HB2 -0.07 0.22 0.09 -0.04 2.71 2.92 3gsqA1 ASP 227 HB3 -0.08 -0.07 0.25 -0.04 2.70 2.75 3gsqA1 THR 228 H 0.01 0.21 -0.17 -0.55 8.28 7.79 3gsqA1 THR 228 HA -0.02 0.27 1.08 -0.75 4.39 4.97 3gsqA1 THR 228 HB 0.20 0.01 0.09 -0.04 4.32 4.58 3gsqA1 THR 228 HG23 0.05 0.05 -0.32 -0.04 1.22 0.96 3gsqA1 GLU 229 H 0.15 0.55 0.27 -0.55 8.60 9.03 3gsqA1 GLU 229 HA 0.05 0.12 0.77 -0.75 4.29 4.48 3gsqA1 GLU 229 HB2 0.09 0.03 -0.17 -0.04 2.09 2.00 3gsqA1 GLU 229 HB3 0.26 -0.07 0.06 -0.04 1.99 2.20 3gsqA1 GLU 229 HG2 0.00 0.01 -0.31 -0.04 2.34 2.00 3gsqA1 GLU 229 HG3 0.04 0.03 -0.02 -0.04 2.34 2.35 3gsqA1 LEU 230 H -0.04 0.23 0.13 -0.55 8.37 8.14 3gsqA1 LEU 230 HA -0.13 0.21 1.07 -0.75 4.35 4.74 3gsqA1 LEU 230 HB2 0.01 -0.02 0.04 -0.04 1.64 1.62 3gsqA1 LEU 230 HB3 -0.05 -0.05 0.18 -0.04 1.64 1.68 3gsqA1 LEU 230 HG -0.13 0.17 -0.11 -0.04 1.64 1.53 3gsqA1 LEU 230 HD13 -0.06 0.03 0.04 -0.04 0.93 0.91 3gsqA1 LEU 230 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.81 3gsqA1 VAL 231 H -0.81 0.36 0.23 -0.55 8.24 7.46 3gsqA1 VAL 231 HA -0.42 0.06 0.64 -0.75 4.13 3.66 3gsqA1 VAL 231 HB -0.53 0.11 0.07 -0.04 2.12 1.73 3gsqA1 VAL 231 HG13 -1.11 -0.01 -0.03 -0.04 0.97 -0.23 3gsqA1 VAL 231 HG23 -1.32 0.06 0.03 -0.04 0.95 -0.33 3gsqA1 GLU 232 H -0.20 0.06 0.16 -0.55 8.60 8.07 3gsqA1 GLU 232 HA -0.11 0.02 0.55 -0.75 4.29 4.00 3gsqA1 GLU 232 HB2 -0.09 -0.03 0.15 -0.04 2.09 2.08 3gsqA1 GLU 232 HB3 -0.09 -0.03 0.09 -0.04 1.99 1.93 3gsqA1 GLU 232 HG2 -0.04 0.35 -0.07 -0.04 2.34 2.54 3gsqA1 GLU 232 HG3 -0.06 -0.07 0.09 -0.04 2.34 2.27 3gsqA1 THR 233 H -0.05 0.04 0.20 -0.55 8.28 7.93 3gsqA1 THR 233 HA 0.06 0.22 0.66 -0.75 4.39 4.57 3gsqA1 THR 233 HB -0.01 -0.10 0.10 -0.04 4.32 4.27 3gsqA1 THR 233 HG23 0.15 0.03 -0.07 -0.04 1.22 1.28 3gsqA1 ARG 234 H 0.13 0.52 0.39 -0.55 8.46 8.94 3gsqA1 ARG 234 HA 0.10 0.17 0.88 -0.75 4.34 4.74 3gsqA1 ARG 234 HB2 0.05 0.02 0.01 -0.04 1.90 1.94 3gsqA1 ARG 234 HB3 0.02 0.10 -0.21 -0.04 1.80 1.67 3gsqA1 ARG 234 HG2 0.10 -0.04 0.06 -0.04 1.67 1.75 3gsqA1 ARG 234 HG3 0.09 0.06 -0.25 -0.04 1.67 1.53 3gsqA1 ARG 234 HD2 0.09 -0.01 -0.08 -0.04 3.22 3.19 3gsqA1 ARG 234 HD3 0.03 0.05 -0.09 -0.04 3.22 3.16 3gsqA1 PRO 235 HA -0.37 0.18 0.66 -0.51 4.44 4.41 3gsqA1 PRO 235 HB2 -0.11 -0.07 0.02 -0.04 2.28 2.07 3gsqA1 PRO 235 HB3 -0.07 0.06 0.09 -0.04 2.02 2.06 3gsqA1 PRO 235 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 3gsqA1 PRO 235 HG3 0.04 0.04 0.07 -0.04 2.03 2.15 3gsqA1 PRO 235 HD2 0.05 0.11 0.21 -0.04 3.68 4.01 3gsqA1 PRO 235 HD3 0.12 0.16 0.18 -0.04 3.65 4.07 3gsqA1 ALA 236 H -0.29 0.74 0.34 -0.55 8.40 8.64 3gsqA1 ALA 236 HA -0.03 0.15 0.61 -0.75 4.34 4.32 3gsqA1 ALA 236 HB3 -0.09 -0.04 0.00 -0.04 1.41 1.25 3gsqA1 GLY 237 H -0.17 0.07 -0.08 -0.55 8.43 7.71 3gsqA1 GLY 237 HA2 -0.07 0.04 0.29 -0.51 4.01 3.76 3gsqA1 GLY 237 HA3 -0.05 0.26 0.77 -0.51 4.01 4.48 3gsqA1 ASP 238 H -0.10 0.05 -0.17 -0.55 8.40 7.63 3gsqA1 ASP 238 HA -0.05 0.28 0.89 -0.75 4.63 5.00 3gsqA1 ASP 238 HB2 -0.04 0.06 0.17 -0.04 2.71 2.86 3gsqA1 ASP 238 HB3 -0.04 0.05 -0.02 -0.04 2.70 2.65 3gsqA1 GLY 239 H -0.14 0.01 -0.20 -0.55 8.43 7.55 3gsqA1 GLY 239 HA2 -0.08 0.03 0.34 -0.51 4.01 3.79 3gsqA1 GLY 239 HA3 -0.05 0.22 0.72 -0.51 4.01 4.40 3gsqA1 THR 240 H -0.18 -0.10 -0.27 -0.55 8.28 7.19 3gsqA1 THR 240 HA -0.02 0.36 0.76 -0.75 4.39 4.73 3gsqA1 THR 240 HB -0.06 0.02 -0.12 -0.04 4.32 4.12 3gsqA1 THR 240 HG23 0.01 0.05 -0.23 -0.04 1.22 1.01 3gsqA1 PHE 241 H -0.32 0.53 0.30 -0.55 8.34 8.30 3gsqA1 PHE 241 HA -0.23 0.17 1.11 -0.75 4.62 4.92 3gsqA1 PHE 241 HB2 -0.92 0.09 -0.04 -0.04 3.15 2.23 3gsqA1 PHE 241 HB3 -0.33 0.02 0.04 -0.04 3.06 2.75 3gsqA1 PHE 241 HD2 -0.05 0.12 -0.25 -0.04 7.28 7.05 3gsqA1 PHE 241 HE2 0.08 0.02 -0.03 -0.04 7.38 7.41 3gsqA1 PHE 241 HZ 0.11 0.11 0.04 -0.04 7.32 7.54 3gsqA1 GLN 242 H 0.02 0.59 0.40 -0.55 8.47 8.94 3gsqA1 GLN 242 HA 0.24 0.24 0.97 -0.75 4.36 5.06 3gsqA1 GLN 242 HB2 0.17 0.01 0.03 -0.04 2.15 2.32 3gsqA1 GLN 242 HB3 0.37 0.04 0.10 -0.04 2.02 2.49 3gsqA1 GLN 242 HG2 0.13 -0.07 -0.00 -0.04 2.40 2.42 3gsqA1 GLN 242 HG3 0.01 -0.10 -0.31 -0.04 2.39 1.96 3gsqA1 GLN 242 HE21 0.08 0.04 -0.01 -0.04 6.97 7.03 3gsqA1 GLN 242 HE22 0.05 -0.08 -0.02 -0.04 7.69 7.60 3gsqA1 LYS 243 H 0.43 0.74 0.41 -0.55 8.42 9.45 3gsqA1 LYS 243 HA -0.03 0.10 0.41 -0.75 4.32 4.04 3gsqA1 LYS 243 HB2 0.30 0.01 -0.21 -0.04 1.87 1.93 3gsqA1 LYS 243 HB3 0.08 -0.04 -0.08 -0.04 1.79 1.71 3gsqA1 LYS 243 HG2 -0.15 0.04 0.09 -0.04 1.46 1.40 3gsqA1 LYS 243 HG3 -0.07 0.05 -0.07 -0.04 1.46 1.33 3gsqA1 LYS 243 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.60 3gsqA1 LYS 243 HD3 -0.06 -0.07 -0.11 -0.04 1.68 1.41 3gsqA1 LYS 243 HE2 -0.06 -0.05 0.02 -0.04 2.99 2.85 3gsqA1 LYS 243 HE3 -0.11 0.06 0.01 -0.04 2.99 2.91 3gsqA1 TRP 244 H -0.49 0.23 0.21 -0.55 7.97 7.38 3gsqA1 TRP 244 HA -0.24 0.28 0.55 -0.75 4.62 4.46 3gsqA1 TRP 244 HB2 -0.76 0.02 0.03 -0.04 3.23 2.48 3gsqA1 TRP 244 HB3 -1.22 0.01 0.06 -0.04 3.23 2.05 3gsqA1 TRP 244 HD1 -1.43 0.02 -0.19 -0.04 7.22 5.59 3gsqA1 TRP 244 HE1 -0.20 0.02 -0.09 -0.04 10.20 9.89 3gsqA1 TRP 244 HE3 -0.19 0.03 -0.49 -0.04 7.59 6.90 3gsqA1 TRP 244 HZ2 -0.06 0.01 -0.09 -0.04 7.44 7.26 3gsqA1 TRP 244 HZ3 -0.07 0.04 -0.09 -0.04 7.13 6.98 3gsqA1 TRP 244 HH2 -0.06 -0.00 -0.12 -0.04 7.19 6.97 3gsqA1 VAL 245 H 0.17 0.56 0.33 -0.55 8.24 8.75 3gsqA1 VAL 245 HA 0.28 0.25 0.86 -0.75 4.13 4.76 3gsqA1 VAL 245 HB 0.02 0.04 -0.05 -0.04 2.12 2.09 3gsqA1 VAL 245 HG13 -0.22 -0.01 -0.16 -0.04 0.97 0.54 3gsqA1 VAL 245 HG23 0.30 0.01 -0.13 -0.04 0.95 1.09 3gsqA1 ALA 246 H 0.44 0.64 0.39 -0.55 8.40 9.32 3gsqA1 ALA 246 HA 0.30 0.33 1.23 -0.75 4.34 5.44 3gsqA1 ALA 246 HB3 0.02 -0.03 0.02 -0.04 1.41 1.39 3gsqA1 VAL 247 H -0.39 0.64 0.40 -0.55 8.24 8.33 3gsqA1 VAL 247 HA -0.30 0.31 0.84 -0.75 4.13 4.22 3gsqA1 VAL 247 HB -1.30 -0.01 -0.08 -0.04 2.12 0.69 3gsqA1 VAL 247 HG13 -1.68 -0.02 -0.08 -0.04 0.97 -0.85 3gsqA1 VAL 247 HG23 -0.41 0.05 -0.12 -0.04 0.95 0.43 3gsqA1 VAL 248 H -0.24 0.67 0.32 -0.55 8.24 8.44 3gsqA1 VAL 248 HA -0.28 0.27 1.10 -0.75 4.13 4.47 3gsqA1 VAL 248 HB -0.13 0.00 0.20 -0.04 2.12 2.14 3gsqA1 VAL 248 HG13 -0.12 -0.02 -0.09 -0.04 0.97 0.71 3gsqA1 VAL 248 HG23 -0.11 -0.01 -0.05 -0.04 0.95 0.73 3gsqA1 VAL 249 H -0.30 0.64 0.36 -0.55 8.24 8.39 3gsqA1 VAL 249 HA -0.26 0.20 0.81 -0.75 4.13 4.13 3gsqA1 VAL 249 HB -0.48 0.05 -0.03 -0.04 2.12 1.62 3gsqA1 VAL 249 HG13 -1.32 0.02 -0.39 -0.04 0.97 -0.75 3gsqA1 VAL 249 HG23 -0.34 -0.01 -0.28 -0.04 0.95 0.29 3gsqA1 PRO 250 HA -0.02 0.20 0.76 -0.51 4.44 4.87 3gsqA1 PRO 250 HB2 0.03 0.00 0.03 -0.04 2.28 2.31 3gsqA1 PRO 250 HB3 0.02 0.07 0.13 -0.04 2.02 2.19 3gsqA1 PRO 250 HG2 0.04 0.05 0.07 -0.04 2.03 2.15 3gsqA1 PRO 250 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 3gsqA1 PRO 250 HD2 0.06 0.06 0.17 -0.04 3.68 3.93 3gsqA1 PRO 250 HD3 -0.02 0.17 0.20 -0.04 3.65 3.96 3gsqA1 SER 251 H 0.00 0.74 0.24 -0.55 8.46 8.90 3gsqA1 SER 251 HA 0.01 -0.07 0.29 -0.75 4.49 3.97 3gsqA1 SER 251 HB2 0.02 0.07 -0.05 -0.04 3.95 3.96 3gsqA1 SER 251 HB3 0.03 -0.03 -0.06 -0.04 3.93 3.82 3gsqA1 GLY 252 H 0.07 0.07 0.16 -0.55 8.43 8.17 3gsqA1 GLY 252 HA2 0.07 0.00 0.38 -0.51 4.01 3.95 3gsqA1 GLY 252 HA3 0.05 0.23 0.69 -0.51 4.01 4.48 3gsqA1 GLN 253 H 0.06 0.57 -0.22 -0.55 8.47 8.34 3gsqA1 GLN 253 HA 0.10 0.18 0.80 -0.75 4.36 4.69 3gsqA1 GLN 253 HB2 0.13 0.18 0.07 -0.04 2.15 2.48 3gsqA1 GLN 253 HB3 0.18 -0.07 0.15 -0.04 2.02 2.24 3gsqA1 GLN 253 HG2 0.06 0.10 -0.20 -0.04 2.40 2.31 3gsqA1 GLN 253 HG3 0.07 -0.01 -0.02 -0.04 2.39 2.39 3gsqA1 GLN 253 HE21 0.04 -0.00 -0.09 -0.04 6.97 6.88 3gsqA1 GLN 253 HE22 0.05 0.02 -0.27 -0.04 7.69 7.45 3gsqA1 GLU 254 H 0.12 0.05 -0.20 -0.55 8.60 8.02 3gsqA1 GLU 254 HA 0.09 0.09 0.23 -0.75 4.29 3.95 3gsqA1 GLU 254 HB2 0.27 0.00 0.03 -0.04 2.09 2.35 3gsqA1 GLU 254 HB3 0.29 0.00 -0.02 -0.04 1.99 2.23 3gsqA1 GLU 254 HG2 -0.12 0.05 -0.02 -0.04 2.34 2.21 3gsqA1 GLU 254 HG3 -0.09 0.05 -0.04 -0.04 2.34 2.21 3gsqA1 GLN 255 H 0.18 0.11 -0.42 -0.55 8.47 7.79 3gsqA1 GLN 255 HA 0.20 0.04 0.30 -0.75 4.36 4.15 3gsqA1 GLN 255 HB2 0.09 0.05 -0.06 -0.04 2.15 2.19 3gsqA1 GLN 255 HB3 0.10 0.03 0.06 -0.04 2.02 2.17 3gsqA1 GLN 255 HG2 0.09 0.05 -0.00 -0.04 2.40 2.49 3gsqA1 GLN 255 HG3 0.16 -0.09 -0.02 -0.04 2.39 2.40 3gsqA1 GLN 255 HE21 0.10 0.46 -0.01 -0.04 6.97 7.48 3gsqA1 GLN 255 HE22 0.14 -0.07 -0.04 -0.04 7.69 7.68 3gsqA1 ARG 256 H 0.17 0.51 -0.22 -0.55 8.46 8.37 3gsqA1 ARG 256 HA -0.01 0.05 0.50 -0.75 4.34 4.12 3gsqA1 ARG 256 HB2 -0.37 0.11 0.07 -0.04 1.90 1.67 3gsqA1 ARG 256 HB3 -0.31 -0.15 0.12 -0.04 1.80 1.42 3gsqA1 ARG 256 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.63 3gsqA1 ARG 256 HG3 0.05 0.05 0.10 -0.04 1.67 1.83 3gsqA1 ARG 256 HD2 -0.01 0.02 0.04 -0.04 3.22 3.23 3gsqA1 ARG 256 HD3 -0.09 -0.03 0.02 -0.04 3.22 3.07 3gsqA1 TYR 257 H 0.32 0.39 -0.27 -0.55 8.29 8.17 3gsqA1 TYR 257 HA 0.19 0.33 0.85 -0.75 4.56 5.18 3gsqA1 TYR 257 HB2 0.03 0.05 0.12 -0.04 3.06 3.22 3gsqA1 TYR 257 HB3 0.04 0.00 -0.02 -0.04 2.98 2.96 3gsqA1 TYR 257 HD2 -0.04 0.07 -0.09 -0.04 7.15 7.05 3gsqA1 TYR 257 HE2 -0.06 0.01 -0.08 -0.04 6.85 6.69 3gsqA1 THR 258 H 0.41 0.50 0.37 -0.55 8.28 9.01 3gsqA1 THR 258 HA 0.22 0.31 1.06 -0.75 4.39 5.22 3gsqA1 THR 258 HB -0.24 0.06 -0.04 -0.04 4.32 4.06 3gsqA1 THR 258 HG23 0.10 0.01 -0.18 -0.04 1.22 1.10 3gsqA1 CYS 259 H -0.18 0.56 0.29 -0.55 8.50 8.61 3gsqA1 CYS 259 HA -0.64 0.25 1.03 -0.75 4.58 4.47 3gsqA1 CYS 259 HB2 -1.48 -0.02 -0.02 -0.04 2.97 1.40 3gsqA1 CYS 259 HB3 -0.43 -0.07 0.08 -0.04 2.97 2.51 3gsqA1 HIS 260 H -0.11 0.70 0.34 -0.55 8.41 8.79 3gsqA1 HIS 260 HA -0.09 0.39 1.11 -0.75 4.63 5.29 3gsqA1 HIS 260 HB2 -0.06 -0.08 -0.01 -0.04 3.26 3.07 3gsqA1 HIS 260 HB3 -0.05 0.03 -0.08 -0.04 3.20 3.06 3gsqA1 HIS 260 HD2 -0.02 0.09 -0.28 -0.04 6.97 6.71 3gsqA1 HIS 260 HE1 0.02 -0.01 -0.16 -0.04 7.75 7.57 3gsqA1 VAL 261 H -0.02 0.55 0.27 -0.55 8.24 8.49 3gsqA1 VAL 261 HA -0.07 0.33 1.02 -0.75 4.13 4.65 3gsqA1 VAL 261 HB -0.05 -0.06 0.12 -0.04 2.12 2.10 3gsqA1 VAL 261 HG13 -0.10 -0.00 -0.20 -0.04 0.97 0.63 3gsqA1 VAL 261 HG23 -0.10 0.01 -0.25 -0.04 0.95 0.56 3gsqA1 GLN 262 H -0.05 0.71 0.35 -0.55 8.47 8.95 3gsqA1 GLN 262 HA -0.00 0.17 0.91 -0.75 4.36 4.68 3gsqA1 GLN 262 HB2 -0.03 -0.11 0.15 -0.04 2.15 2.11 3gsqA1 GLN 262 HB3 -0.02 0.04 -0.02 -0.04 2.02 1.98 3gsqA1 GLN 262 HG2 -0.01 0.05 -0.09 -0.04 2.40 2.31 3gsqA1 GLN 262 HG3 -0.01 -0.01 -0.21 -0.04 2.39 2.12 3gsqA1 GLN 262 HE21 -0.03 -0.02 -0.06 -0.04 6.97 6.82 3gsqA1 GLN 262 HE22 -0.03 0.04 -0.06 -0.04 7.69 7.60 3gsqA1 HIS 263 H 0.04 0.39 0.11 -0.55 8.41 8.40 3gsqA1 HIS 263 HA -0.08 0.11 0.56 -0.75 4.63 4.47 3gsqA1 HIS 263 HB2 -0.17 0.06 -0.18 -0.04 3.26 2.93 3gsqA1 HIS 263 HB3 -0.05 -0.01 -0.05 -0.04 3.20 3.04 3gsqA1 HIS 263 HD2 -0.18 0.22 0.11 -0.04 6.97 7.07 3gsqA1 HIS 263 HE1 0.18 0.28 -0.21 -0.04 7.75 7.96 3gsqA1 GLU 264 H -0.64 0.20 0.07 -0.55 8.60 7.69 3gsqA1 GLU 264 HA -0.09 0.14 0.36 -0.75 4.29 3.94 3gsqA1 GLU 264 HB2 -0.09 0.08 0.08 -0.04 2.09 2.13 3gsqA1 GLU 264 HB3 -0.14 -0.04 0.08 -0.04 1.99 1.85 3gsqA1 GLU 264 HG2 -0.54 -0.05 0.10 -0.04 2.34 1.81 3gsqA1 GLU 264 HG3 -0.18 0.10 0.00 -0.04 2.34 2.23 3gsqA1 GLY 265 H 0.19 0.03 -0.45 -0.55 8.43 7.65 3gsqA1 GLY 265 HA2 0.13 0.13 0.43 -0.51 4.01 4.19 3gsqA1 GLY 265 HA3 0.29 -0.02 0.07 -0.51 4.01 3.83 3gsqA1 LEU 266 H 0.09 0.51 -0.39 -0.55 8.37 8.03 3gsqA1 LEU 266 HA 0.06 0.17 0.88 -0.75 4.35 4.70 3gsqA1 LEU 266 HB2 0.05 -0.05 0.08 -0.04 1.64 1.68 3gsqA1 LEU 266 HB3 0.04 0.20 0.00 -0.04 1.64 1.84 3gsqA1 LEU 266 HG 0.09 -0.12 -0.19 -0.04 1.64 1.38 3gsqA1 LEU 266 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.82 3gsqA1 LEU 266 HD23 0.04 0.04 -0.01 -0.04 0.89 0.92 3gsqA1 PRO 267 HA 0.02 0.08 0.42 -0.51 4.44 4.45 3gsqA1 PRO 267 HB2 0.02 -0.02 0.04 -0.04 2.28 2.28 3gsqA1 PRO 267 HB3 0.02 -0.00 0.08 -0.04 2.02 2.08 3gsqA1 PRO 267 HG2 0.03 0.00 0.09 -0.04 2.03 2.10 3gsqA1 PRO 267 HG3 0.03 0.06 0.05 -0.04 2.03 2.12 3gsqA1 PRO 267 HD2 0.03 0.07 0.21 -0.04 3.68 3.95 3gsqA1 PRO 267 HD3 0.04 0.26 0.21 -0.04 3.65 4.12 3gsqA1 LYS 268 H 0.02 0.15 -0.03 -0.55 8.42 8.00 3gsqA1 LYS 268 HA 0.01 0.19 0.70 -0.75 4.32 4.46 3gsqA1 LYS 268 HB2 0.02 -0.01 0.00 -0.04 1.87 1.83 3gsqA1 LYS 268 HB3 0.01 0.04 0.09 -0.04 1.79 1.89 3gsqA1 LYS 268 HG2 0.01 0.06 -0.04 -0.04 1.46 1.45 3gsqA1 LYS 268 HG3 0.01 -0.09 -0.23 -0.04 1.46 1.11 3gsqA1 LYS 268 HD2 0.01 0.02 -0.02 -0.04 1.69 1.67 3gsqA1 LYS 268 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 3gsqA1 LYS 268 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3gsqA1 LYS 268 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 3gsqA1 PRO 269 HA 0.02 0.19 0.65 -0.51 4.44 4.78 3gsqA1 PRO 269 HB2 0.04 -0.02 -0.06 -0.04 2.28 2.20 3gsqA1 PRO 269 HB3 0.03 0.02 -0.05 -0.04 2.02 1.97 3gsqA1 PRO 269 HG2 0.01 -0.00 0.02 -0.04 2.03 2.01 3gsqA1 PRO 269 HG3 0.00 0.01 0.04 -0.04 2.03 2.04 3gsqA1 PRO 269 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 3gsqA1 PRO 269 HD3 0.01 0.17 0.14 -0.04 3.65 3.92 3gsqA1 LEU 270 H 0.01 0.41 0.36 -0.55 8.37 8.60 3gsqA1 LEU 270 HA 0.00 0.12 0.76 -0.75 4.35 4.48 3gsqA1 LEU 270 HB2 0.01 0.04 0.09 -0.04 1.64 1.73 3gsqA1 LEU 270 HB3 -0.00 0.03 0.18 -0.04 1.64 1.81 3gsqA1 LEU 270 HG -0.03 -0.08 -0.23 -0.04 1.64 1.26 3gsqA1 LEU 270 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 3gsqA1 LEU 270 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 3gsqA1 THR 271 H -0.02 0.19 0.18 -0.55 8.28 8.08 3gsqA1 THR 271 HA -0.23 0.37 1.10 -0.75 4.39 4.87 3gsqA1 THR 271 HB -0.03 -0.04 0.07 -0.04 4.32 4.28 3gsqA1 THR 271 HG23 -0.22 -0.00 -0.13 -0.04 1.22 0.83 3gsqA1 LEU 272 H -0.21 0.63 0.33 -0.55 8.37 8.58 3gsqA1 LEU 272 HA -0.01 0.20 0.94 -0.75 4.35 4.72 3gsqA1 LEU 272 HB2 -0.09 -0.06 0.02 -0.04 1.64 1.46 3gsqA1 LEU 272 HB3 0.04 0.02 -0.02 -0.04 1.64 1.64 3gsqA1 LEU 272 HG -0.00 0.09 -0.17 -0.04 1.64 1.52 3gsqA1 LEU 272 HD13 -0.08 -0.01 -0.25 -0.04 0.93 0.55 3gsqA1 LEU 272 HD23 0.06 0.00 -0.23 -0.04 0.89 0.68 3gsqA1 ARG 273 H 0.07 0.30 0.20 -0.55 8.46 8.48 3gsqA1 ARG 273 HA 0.22 0.22 0.83 -0.75 4.34 4.85 3gsqA1 ARG 273 HB2 0.07 0.01 -0.01 -0.04 1.90 1.92 3gsqA1 ARG 273 HB3 0.14 -0.01 0.06 -0.04 1.80 1.94 3gsqA1 ARG 273 HG2 0.09 0.10 -0.09 -0.04 1.67 1.73 3gsqA1 ARG 273 HG3 0.04 -0.10 -0.63 -0.04 1.67 0.93 3gsqA1 ARG 273 HD2 0.03 -0.01 -0.08 -0.04 3.22 3.13 3gsqA1 ARG 273 HD3 0.05 0.01 -0.06 -0.04 3.22 3.18 3gsqA1 TRP 274 H 0.41 0.25 0.02 -0.55 7.97 8.09 3gsqA1 TRP 274 HA 0.09 0.20 0.53 -0.75 4.62 4.69 3gsqA1 TRP 274 HB2 0.16 0.03 -0.03 -0.04 3.23 3.35 3gsqA1 TRP 274 HB3 0.12 0.01 -0.01 -0.04 3.23 3.30 3gsqA1 TRP 274 HD1 0.03 -0.07 -0.04 -0.04 7.22 7.11 3gsqA1 TRP 274 HE1 -0.23 -0.02 -0.02 -0.04 10.20 9.90 3gsqA1 TRP 274 HE3 0.12 0.01 -0.15 -0.04 7.59 7.52 3gsqA1 TRP 274 HZ2 -0.20 -0.00 -0.00 -0.04 7.44 7.19 3gsqA1 TRP 274 HZ3 0.08 0.23 -0.06 -0.04 7.13 7.33 3gsqA1 TRP 274 HH2 0.01 0.00 0.05 -0.04 7.19 7.21