============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. HIS 5 0.900 25.995 36.751 21.217 -99.200 -91.000 HIS 37 0.900 15.141 39.838 41.665 -99.200 -91.000 HIS 46 0.900 12.928 35.211 35.257 -99.200 -91.000 TYR 65 0.840 7.996 41.588 37.866 -99.200 -91.000 HIS 84 0.900 11.641 39.392 24.686 -99.200 -91.000 TYR 87 0.840 3.032 36.378 27.936 -99.200 -91.000 PHE 89 1.000 3.710 42.201 34.188 -99.200 -91.000 PHE 96 1.000 9.920 49.287 29.103 -99.200 -91.000 PHE 105 1.000 20.277 50.555 28.135 -99.200 -91.000 PHE 107 1.000 10.234 47.636 23.422 -99.200 -91.000 TYR 159 0.840 -31.548 43.898 7.965 -99.200 -91.000 PHE 194 1.000 -20.889 57.283 31.299 -99.200 -91.000 TYR 200 0.840 -21.038 51.745 17.164 -99.200 -91.000 TYR 204 0.840 -25.428 39.108 16.799 -99.200 -91.000 HIS 210 0.900 -9.399 35.295 19.470 -99.200 -91.000 TYR 225 0.840 1.024 33.813 5.281 -99.200 -91.000 HIS 237 0.900 -14.468 39.209 26.920 -99.200 -91.000 TYR 256 0.840 -8.540 36.577 1.513 -99.200 -91.000 TYR 270 0.840 4.689 44.345 14.144 -99.200 -91.000 PHE 276 1.000 -1.639 41.742 11.569 -99.200 -91.000 PHE 278 1.000 -7.529 38.683 11.199 -99.200 -91.000 PHE 280 1.000 -13.079 31.225 9.451 -99.200 -91.000 PHE 285 1.000 -10.030 34.209 8.360 -99.200 -91.000 TYR 286 0.840 -16.692 39.263 9.508 -99.200 -91.000 PHE 287 1.000 -7.467 44.501 13.227 -99.200 -91.000 HIS 298 0.900 5.931 32.009 22.545 -99.200 -91.000 HIS 330 0.900 4.762 23.202 3.907 -99.200 -91.000 HIS 334 0.900 -4.499 20.485 15.108 -99.200 -91.000 PHE 348 1.000 -14.207 28.943 36.399 -99.200 -91.000 PHE 358 1.000 5.419 20.627 38.664 -99.200 -91.000 HIS 359 0.900 6.282 13.409 37.861 -99.200 -91.000 PHE 364 1.000 7.479 11.082 19.463 -99.200 -91.000 TRP 368 1.040 5.562 21.765 32.892 -99.200 -91.000 TRP6 368 1.020 3.321 22.324 33.353 -99.200 -91.000 HIS 371 0.900 5.985 30.545 36.882 -99.200 -91.000 TYR 373 0.840 10.702 26.023 42.319 -99.200 -91.000 TYR 376 0.840 6.702 29.670 42.413 -99.200 -91.000 TYR 381 0.840 1.722 40.149 46.039 -99.200 -91.000 TYR 382 0.840 3.898 39.584 40.794 -99.200 -91.000 TYR 392 0.840 3.924 17.803 16.405 -99.200 -91.000 PHE 431 1.000 -10.963 20.738 22.123 -99.200 -91.000 HIS 433 0.900 -17.768 17.725 14.062 -99.200 -91.000 HIS 439 0.900 -20.630 33.652 21.616 -99.200 -91.000 TYR 440 0.840 -19.126 23.609 23.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gpsA1 PRO -4 HA 0.00 -0.09 0.20 -0.51 4.44 4.04 2gpsA1 PRO -4 HB2 0.01 0.02 0.00 -0.04 2.28 2.27 2gpsA1 PRO -4 HB3 0.00 -0.04 0.03 -0.04 2.02 1.98 2gpsA1 PRO -4 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 2gpsA1 PRO -4 HG3 0.01 -0.02 0.02 -0.04 2.03 2.00 2gpsA1 PRO -4 HD2 0.01 -0.00 0.00 -0.04 3.68 3.65 2gpsA1 PRO -4 HD3 0.00 -0.03 0.02 -0.04 3.65 3.61 2gpsA1 ARG -3 H -0.00 0.06 0.07 -0.55 8.46 8.03 2gpsA1 ARG -3 HA -0.02 0.04 0.39 -0.75 4.34 4.00 2gpsA1 ARG -3 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.94 2gpsA1 ARG -3 HB3 -0.02 0.06 0.00 -0.04 1.80 1.80 2gpsA1 ARG -3 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.64 2gpsA1 ARG -3 HG3 -0.00 0.02 0.05 -0.04 1.67 1.70 2gpsA1 ARG -3 HD2 -0.02 -0.02 0.09 -0.04 3.22 3.23 2gpsA1 ARG -3 HD3 -0.01 -0.00 0.02 -0.04 3.22 3.20 2gpsA1 GLY -2 H -0.06 0.11 0.16 -0.55 8.43 8.09 2gpsA1 GLY -2 HA2 -0.18 0.21 0.18 -0.51 4.01 3.72 2gpsA1 GLY -2 HA3 -0.07 0.03 0.28 -0.51 4.01 3.74 2gpsA1 SER -1 H -0.00 0.18 -0.07 -0.55 8.46 8.02 2gpsA1 SER -1 HA 0.03 0.10 0.72 -0.75 4.49 4.59 2gpsA1 SER -1 HB2 0.10 0.03 0.19 -0.04 3.95 4.23 2gpsA1 SER -1 HB3 0.05 -0.04 0.13 -0.04 3.93 4.03 2gpsA1 HIS 0 H -0.01 0.37 -0.86 -0.55 8.41 7.37 2gpsA1 HIS 0 HA 0.00 -0.04 0.25 -0.75 4.63 4.08 2gpsA1 HIS 0 HB2 0.00 -0.07 0.04 -0.04 3.26 3.19 2gpsA1 HIS 0 HB3 0.00 0.26 0.49 -0.04 3.20 3.91 2gpsA1 HIS 0 HD2 0.00 -0.11 -0.30 -0.04 6.97 6.52 2gpsA1 HIS 0 HE1 0.00 0.16 -0.05 -0.04 7.75 7.82 2gpsA1 MET 1 H -0.01 0.13 0.05 -0.55 8.47 8.09 2gpsA1 MET 1 HA -0.10 0.03 0.11 -0.75 4.52 3.80 2gpsA1 MET 1 HB2 -0.02 0.03 0.13 -0.04 2.15 2.24 2gpsA1 MET 1 HB3 -0.01 -0.03 0.14 -0.04 2.03 2.09 2gpsA1 MET 1 HG2 -0.02 -0.01 -0.17 -0.04 2.63 2.39 2gpsA1 MET 1 HG3 -0.04 -0.04 -0.22 -0.04 2.56 2.22 2gpsA1 MET 1 HE3 -0.01 0.00 0.09 -0.04 2.10 2.15 2gpsA1 LEU 2 H -0.04 0.09 -0.08 -0.55 8.37 7.79 2gpsA1 LEU 2 HA -0.04 0.08 0.51 -0.75 4.35 4.15 2gpsA1 LEU 2 HB2 0.04 0.00 0.09 -0.04 1.64 1.73 2gpsA1 LEU 2 HB3 0.01 -0.00 -0.02 -0.04 1.64 1.59 2gpsA1 LEU 2 HG 0.00 -0.04 -0.03 -0.04 1.64 1.54 2gpsA1 LEU 2 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 2gpsA1 LEU 2 HD23 0.00 0.03 -0.14 -0.04 0.89 0.74 2gpsA1 ASP 3 H -0.11 0.34 0.30 -0.55 8.40 8.38 2gpsA1 ASP 3 HA -0.24 0.12 0.30 -0.75 4.63 4.05 2gpsA1 ASP 3 HB2 -0.04 0.01 0.20 -0.04 2.71 2.83 2gpsA1 ASP 3 HB3 -0.03 -0.00 -0.05 -0.04 2.70 2.58 2gpsA1 LYS 4 H -0.01 0.15 -0.18 -0.55 8.42 7.83 2gpsA1 LYS 4 HA 0.02 0.44 0.88 -0.75 4.32 4.91 2gpsA1 LYS 4 HB2 0.01 0.04 -0.28 -0.04 1.87 1.60 2gpsA1 LYS 4 HB3 0.00 -0.04 -0.04 -0.04 1.79 1.67 2gpsA1 LYS 4 HG2 -0.01 -0.12 -0.35 -0.04 1.46 0.94 2gpsA1 LYS 4 HG3 0.01 0.04 -0.22 -0.04 1.46 1.24 2gpsA1 LYS 4 HD2 0.00 0.10 -0.45 -0.04 1.69 1.31 2gpsA1 LYS 4 HD3 -0.01 -0.07 -0.25 -0.04 1.68 1.31 2gpsA1 LYS 4 HE2 0.01 -0.08 -0.17 -0.04 2.99 2.71 2gpsA1 LYS 4 HE3 0.01 -0.04 -0.11 -0.04 2.99 2.81 2gpsA1 ILE 5 H 0.01 0.45 0.19 -0.55 8.25 8.35 2gpsA1 ILE 5 HA -0.02 0.29 0.95 -0.75 4.18 4.65 2gpsA1 ILE 5 HB 0.02 0.03 -0.09 -0.04 1.89 1.80 2gpsA1 ILE 5 HG12 0.01 -0.04 -0.19 -0.04 1.49 1.22 2gpsA1 ILE 5 HG13 0.02 0.04 -0.87 -0.04 1.21 0.36 2gpsA1 ILE 5 HG23 0.03 -0.05 -0.36 -0.04 0.93 0.51 2gpsA1 ILE 5 HD13 0.04 -0.00 -0.18 -0.04 0.88 0.70 2gpsA1 VAL 6 H -0.05 0.56 0.36 -0.55 8.24 8.56 2gpsA1 VAL 6 HA -0.01 0.41 1.03 -0.75 4.13 4.80 2gpsA1 VAL 6 HB -0.06 -0.03 0.15 -0.04 2.12 2.14 2gpsA1 VAL 6 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.73 2gpsA1 VAL 6 HG23 -0.10 0.01 -0.13 -0.04 0.95 0.69 2gpsA1 ILE 7 H 0.02 0.56 0.20 -0.55 8.25 8.47 2gpsA1 ILE 7 HA -0.01 0.15 0.79 -0.75 4.18 4.35 2gpsA1 ILE 7 HB 0.01 -0.04 0.21 -0.04 1.89 2.02 2gpsA1 ILE 7 HG12 -0.03 0.02 -0.24 -0.04 1.49 1.20 2gpsA1 ILE 7 HG13 0.01 0.08 -0.08 -0.04 1.21 1.18 2gpsA1 ILE 7 HG23 -0.20 -0.01 -0.08 -0.04 0.93 0.59 2gpsA1 ILE 7 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 2gpsA1 ALA 8 H 0.04 0.44 -0.09 -0.55 8.40 8.24 2gpsA1 ALA 8 HA 0.01 0.07 0.55 -0.75 4.34 4.23 2gpsA1 ALA 8 HB3 0.08 -0.00 0.01 -0.04 1.41 1.45 2gpsA1 ASN 9 H -0.09 0.60 0.18 -0.55 8.53 8.67 2gpsA1 ASN 9 HA -0.39 0.06 0.40 -0.75 4.76 4.07 2gpsA1 ASN 9 HB2 -0.14 0.27 -0.48 -0.04 2.88 2.49 2gpsA1 ASN 9 HB3 -0.29 -0.11 -0.09 -0.04 2.79 2.26 2gpsA1 ASN 9 HD21 0.01 0.34 0.21 -0.04 7.03 7.55 2gpsA1 ASN 9 HD22 -0.01 0.60 0.31 -0.04 7.74 8.61 2gpsA1 ARG 10 H -0.38 0.22 0.20 -0.55 8.46 7.96 2gpsA1 ARG 10 HA -0.32 0.19 0.66 -0.75 4.34 4.11 2gpsA1 ARG 10 HB2 -0.37 -0.09 0.23 -0.04 1.90 1.63 2gpsA1 ARG 10 HB3 -1.12 0.18 -0.21 -0.04 1.80 0.62 2gpsA1 ARG 10 HG2 -0.56 0.01 -0.08 -0.04 1.67 1.00 2gpsA1 ARG 10 HG3 -0.33 -0.01 -0.21 -0.04 1.67 1.07 2gpsA1 ARG 10 HD2 -1.27 0.03 -0.00 -0.04 3.22 1.93 2gpsA1 ARG 10 HD3 -0.37 -0.03 0.00 -0.04 3.22 2.78 2gpsA1 GLY 11 H -0.32 0.17 0.18 -0.55 8.43 7.91 2gpsA1 GLY 11 HA2 -1.12 0.11 0.37 -0.51 4.01 2.86 2gpsA1 GLY 11 HA3 -0.47 0.08 0.40 -0.51 4.01 3.50 2gpsA1 GLU 12 H -0.15 0.24 0.14 -0.55 8.60 8.28 2gpsA1 GLU 12 HA -0.03 0.05 0.11 -0.75 4.29 3.66 2gpsA1 GLU 12 HB2 -0.09 0.07 -0.17 -0.04 2.09 1.85 2gpsA1 GLU 12 HB3 0.05 0.04 -0.01 -0.04 1.99 2.03 2gpsA1 GLU 12 HG2 0.00 0.04 -0.16 -0.04 2.34 2.18 2gpsA1 GLU 12 HG3 0.02 -0.10 -0.04 -0.04 2.34 2.18 2gpsA1 ILE 13 H -0.23 0.15 -0.16 -0.55 8.25 7.46 2gpsA1 ILE 13 HA -0.11 0.12 0.52 -0.75 4.18 3.95 2gpsA1 ILE 13 HB -0.56 -0.01 0.05 -0.04 1.89 1.33 2gpsA1 ILE 13 HG12 -0.62 -0.01 -0.08 -0.04 1.49 0.74 2gpsA1 ILE 13 HG13 -0.28 -0.01 -0.08 -0.04 1.21 0.79 2gpsA1 ILE 13 HG23 -0.55 0.06 0.03 -0.04 0.93 0.43 2gpsA1 ILE 13 HD13 0.20 0.01 -0.04 -0.04 0.88 1.01 2gpsA1 ALA 14 H -0.37 0.45 -0.20 -0.55 8.40 7.74 2gpsA1 ALA 14 HA -0.39 0.05 0.23 -0.75 4.34 3.48 2gpsA1 ALA 14 HB3 -1.04 0.02 -0.16 -0.04 1.41 0.19 2gpsA1 LEU 15 H -0.25 0.32 -0.17 -0.55 8.37 7.72 2gpsA1 LEU 15 HA 0.01 0.04 0.42 -0.75 4.35 4.06 2gpsA1 LEU 15 HB2 0.03 -0.15 0.04 -0.04 1.64 1.52 2gpsA1 LEU 15 HB3 -0.05 0.05 -0.05 -0.04 1.64 1.55 2gpsA1 LEU 15 HG -0.02 0.05 -0.25 -0.04 1.64 1.39 2gpsA1 LEU 15 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 2gpsA1 LEU 15 HD23 0.00 -0.04 -0.06 -0.04 0.89 0.75 2gpsA1 ARG 16 H -0.11 0.32 -0.47 -0.55 8.46 7.65 2gpsA1 ARG 16 HA -0.04 0.02 0.30 -0.75 4.34 3.87 2gpsA1 ARG 16 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.93 2gpsA1 ARG 16 HB3 -0.05 0.05 0.27 -0.04 1.80 2.03 2gpsA1 ARG 16 HG2 0.19 -0.05 -0.03 -0.04 1.67 1.74 2gpsA1 ARG 16 HG3 0.02 0.00 -0.32 -0.04 1.67 1.33 2gpsA1 ARG 16 HD2 0.03 0.04 -0.01 -0.04 3.22 3.24 2gpsA1 ARG 16 HD3 0.05 0.00 -0.03 -0.04 3.22 3.20 2gpsA1 ILE 17 H -0.17 0.66 -0.00 -0.55 8.25 8.19 2gpsA1 ILE 17 HA -0.15 -0.06 0.40 -0.75 4.18 3.62 2gpsA1 ILE 17 HB -0.26 0.13 0.11 -0.04 1.89 1.83 2gpsA1 ILE 17 HG12 -0.62 -0.06 -0.01 -0.04 1.49 0.76 2gpsA1 ILE 17 HG13 -0.31 0.06 0.04 -0.04 1.21 0.97 2gpsA1 ILE 17 HG23 -0.27 -0.01 -0.20 -0.04 0.93 0.41 2gpsA1 ILE 17 HD13 -0.60 -0.03 -0.16 -0.04 0.88 0.04 2gpsA1 LEU 18 H -0.10 0.73 -0.03 -0.55 8.37 8.41 2gpsA1 LEU 18 HA -0.02 -0.01 0.39 -0.75 4.35 3.95 2gpsA1 LEU 18 HB2 0.03 -0.02 0.04 -0.04 1.64 1.64 2gpsA1 LEU 18 HB3 0.00 0.08 0.15 -0.04 1.64 1.83 2gpsA1 LEU 18 HG 0.01 -0.03 -0.09 -0.04 1.64 1.50 2gpsA1 LEU 18 HD13 0.07 -0.03 -0.09 -0.04 0.93 0.84 2gpsA1 LEU 18 HD23 0.02 0.00 -0.17 -0.04 0.89 0.70 2gpsA1 ARG 19 H -0.03 0.62 -0.18 -0.55 8.46 8.32 2gpsA1 ARG 19 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 2gpsA1 ARG 19 HB2 -0.02 0.27 0.15 -0.04 1.90 2.26 2gpsA1 ARG 19 HB3 -0.00 -0.06 -0.02 -0.04 1.80 1.68 2gpsA1 ARG 19 HG2 0.00 -0.04 0.03 -0.04 1.67 1.62 2gpsA1 ARG 19 HG3 -0.01 0.10 0.01 -0.04 1.67 1.74 2gpsA1 ARG 19 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 2gpsA1 ARG 19 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 2gpsA1 ALA 20 H -0.03 0.35 -0.32 -0.55 8.40 7.85 2gpsA1 ALA 20 HA -0.01 0.03 0.51 -0.75 4.34 4.12 2gpsA1 ALA 20 HB3 -0.03 -0.01 0.00 -0.04 1.41 1.34 2gpsA1 CYS 21 H -0.03 0.54 0.00 -0.55 8.50 8.46 2gpsA1 CYS 21 HA -0.00 0.01 0.40 -0.75 4.58 4.23 2gpsA1 CYS 21 HB2 -0.01 0.08 0.16 -0.04 2.97 3.17 2gpsA1 CYS 21 HB3 0.01 0.18 -0.14 -0.04 2.97 2.98 2gpsA1 LYS 22 H -0.01 0.75 0.03 -0.55 8.42 8.64 2gpsA1 LYS 22 HA -0.01 0.11 0.33 -0.75 4.32 4.00 2gpsA1 LYS 22 HB2 -0.00 0.01 0.06 -0.04 1.87 1.90 2gpsA1 LYS 22 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 2gpsA1 LYS 22 HG2 -0.00 -0.02 -0.07 -0.04 1.46 1.32 2gpsA1 LYS 22 HG3 -0.00 0.01 0.05 -0.04 1.46 1.47 2gpsA1 LYS 22 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 2gpsA1 LYS 22 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.55 2gpsA1 LYS 22 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 2gpsA1 LYS 22 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2gpsA1 ARG 23 H -0.02 0.32 -0.45 -0.55 8.46 7.77 2gpsA1 ARG 23 HA -0.02 0.02 0.30 -0.75 4.34 3.88 2gpsA1 ARG 23 HB2 -0.01 -0.07 0.10 -0.04 1.90 1.88 2gpsA1 ARG 23 HB3 -0.01 0.23 0.17 -0.04 1.80 2.14 2gpsA1 ARG 23 HG2 -0.02 0.02 -0.11 -0.04 1.67 1.52 2gpsA1 ARG 23 HG3 -0.01 -0.04 0.09 -0.04 1.67 1.66 2gpsA1 ARG 23 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 2gpsA1 ARG 23 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 2gpsA1 LEU 24 H -0.04 0.38 -0.50 -0.55 8.37 7.66 2gpsA1 LEU 24 HA -0.08 0.14 0.92 -0.75 4.35 4.57 2gpsA1 LEU 24 HB2 -0.07 0.01 0.04 -0.04 1.64 1.57 2gpsA1 LEU 24 HB3 -0.13 -0.05 0.13 -0.04 1.64 1.55 2gpsA1 LEU 24 HG -0.03 0.09 -0.09 -0.04 1.64 1.57 2gpsA1 LEU 24 HD13 -0.01 -0.05 -0.10 -0.04 0.93 0.73 2gpsA1 LEU 24 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 2gpsA1 GLY 25 H -0.06 0.43 -0.19 -0.55 8.43 8.06 2gpsA1 GLY 25 HA2 -0.04 0.02 0.28 -0.51 4.01 3.76 2gpsA1 GLY 25 HA3 -0.11 0.01 0.36 -0.51 4.01 3.76 2gpsA1 ILE 26 H -0.04 0.24 -0.26 -0.55 8.25 7.64 2gpsA1 ILE 26 HA 0.23 0.21 0.77 -0.75 4.18 4.64 2gpsA1 ILE 26 HB 0.05 -0.19 -0.02 -0.04 1.89 1.68 2gpsA1 ILE 26 HG12 0.53 0.20 -0.11 -0.04 1.49 2.06 2gpsA1 ILE 26 HG13 0.02 0.00 -0.19 -0.04 1.21 1.00 2gpsA1 ILE 26 HG23 0.08 0.05 -0.35 -0.04 0.93 0.67 2gpsA1 ILE 26 HD13 0.08 -0.06 -0.11 -0.04 0.88 0.76 2gpsA1 LYS 27 H 0.08 0.48 0.27 -0.55 8.42 8.70 2gpsA1 LYS 27 HA 0.03 -0.00 0.60 -0.75 4.32 4.19 2gpsA1 LYS 27 HB2 0.03 0.08 0.19 -0.04 1.87 2.13 2gpsA1 LYS 27 HB3 0.02 -0.03 -0.01 -0.04 1.79 1.73 2gpsA1 LYS 27 HG2 0.02 -0.03 0.03 -0.04 1.46 1.45 2gpsA1 LYS 27 HG3 0.03 -0.02 0.06 -0.04 1.46 1.49 2gpsA1 LYS 27 HD2 0.07 0.11 0.11 -0.04 1.69 1.94 2gpsA1 LYS 27 HD3 0.04 0.06 0.10 -0.04 1.68 1.84 2gpsA1 LYS 27 HE2 0.02 -0.03 0.02 -0.04 2.99 2.95 2gpsA1 LYS 27 HE3 0.03 -0.01 0.03 -0.04 2.99 3.00 2gpsA1 THR 28 H 0.02 0.09 0.24 -0.55 8.28 8.09 2gpsA1 THR 28 HA 0.02 0.25 1.07 -0.75 4.39 4.97 2gpsA1 THR 28 HB 0.02 -0.04 0.04 -0.04 4.32 4.30 2gpsA1 THR 28 HG23 0.01 0.04 -0.08 -0.04 1.22 1.15 2gpsA1 VAL 29 H 0.01 0.55 0.25 -0.55 8.24 8.51 2gpsA1 VAL 29 HA 0.01 0.18 0.77 -0.75 4.13 4.34 2gpsA1 VAL 29 HB -0.01 0.00 -0.09 -0.04 2.12 1.98 2gpsA1 VAL 29 HG13 -0.02 -0.01 -0.31 -0.04 0.97 0.59 2gpsA1 VAL 29 HG23 -0.01 0.01 -0.33 -0.04 0.95 0.58 2gpsA1 ALA 30 H 0.04 0.66 0.22 -0.55 8.40 8.77 2gpsA1 ALA 30 HA 0.12 0.04 0.71 -0.75 4.34 4.45 2gpsA1 ALA 30 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 2gpsA1 VAL 31 H 0.09 0.28 0.21 -0.55 8.24 8.27 2gpsA1 VAL 31 HA -0.03 0.24 1.13 -0.75 4.13 4.71 2gpsA1 VAL 31 HB -0.07 0.03 -0.04 -0.04 2.12 2.01 2gpsA1 VAL 31 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.78 2gpsA1 VAL 31 HG23 0.04 -0.01 0.03 -0.04 0.95 0.98 2gpsA1 HIS 32 H -0.41 0.68 0.33 -0.55 8.41 8.47 2gpsA1 HIS 32 HA 0.08 0.18 0.97 -0.75 4.63 5.10 2gpsA1 HIS 32 HB2 0.02 -0.05 0.06 -0.04 3.26 3.25 2gpsA1 HIS 32 HB3 0.01 0.02 -0.14 -0.04 3.20 3.04 2gpsA1 HIS 32 HD2 -0.03 -0.01 -0.51 -0.04 6.97 6.37 2gpsA1 HIS 32 HE1 -0.03 0.02 -0.27 -0.04 7.75 7.42 2gpsA1 SER 33 H 0.05 0.08 0.19 -0.55 8.46 8.24 2gpsA1 SER 33 HA -0.14 0.26 0.81 -0.75 4.49 4.66 2gpsA1 SER 33 HB2 -0.13 0.31 -0.07 -0.04 3.95 4.02 2gpsA1 SER 33 HB3 -0.48 0.02 -0.07 -0.04 3.93 3.37 2gpsA1 SER 34 H -0.01 0.39 0.08 -0.55 8.46 8.38 2gpsA1 SER 34 HA 0.09 0.14 0.40 -0.75 4.49 4.37 2gpsA1 SER 34 HB2 0.01 -0.00 0.10 -0.04 3.95 4.01 2gpsA1 SER 34 HB3 0.03 0.04 0.18 -0.04 3.93 4.13 2gpsA1 ALA 35 H 0.13 0.01 -0.63 -0.55 8.40 7.35 2gpsA1 ALA 35 HA 0.14 0.27 0.90 -0.75 4.34 4.90 2gpsA1 ALA 35 HB3 0.30 0.00 0.09 -0.04 1.41 1.76 2gpsA1 ASP 36 H 0.18 0.30 -0.01 -0.55 8.40 8.32 2gpsA1 ASP 36 HA 0.19 0.19 0.76 -0.75 4.63 5.01 2gpsA1 ASP 36 HB2 0.23 -0.05 0.22 -0.04 2.71 3.07 2gpsA1 ASP 36 HB3 0.16 -0.04 0.25 -0.04 2.70 3.03 2gpsA1 ARG 37 H 0.07 0.15 -0.47 -0.55 8.46 7.65 2gpsA1 ARG 37 HA -0.25 0.09 0.37 -0.75 4.34 3.80 2gpsA1 ARG 37 HB2 0.03 -0.06 -0.01 -0.04 1.90 1.82 2gpsA1 ARG 37 HB3 0.01 0.04 -0.05 -0.04 1.80 1.76 2gpsA1 ARG 37 HG2 -0.06 0.05 -0.05 -0.04 1.67 1.57 2gpsA1 ARG 37 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.56 2gpsA1 ARG 37 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 2gpsA1 ARG 37 HD3 0.01 0.02 -0.08 -0.04 3.22 3.12 2gpsA1 ASP 38 H 0.08 0.06 -0.38 -0.55 8.40 7.61 2gpsA1 ASP 38 HA 0.04 0.28 0.66 -0.75 4.63 4.86 2gpsA1 ASP 38 HB2 0.10 -0.03 0.01 -0.04 2.71 2.75 2gpsA1 ASP 38 HB3 0.21 0.03 0.11 -0.04 2.70 3.02 2gpsA1 LEU 39 H 0.06 0.30 -0.40 -0.55 8.37 7.78 2gpsA1 LEU 39 HA 0.28 0.15 0.62 -0.75 4.35 4.65 2gpsA1 LEU 39 HB2 -0.03 0.15 0.10 -0.04 1.64 1.82 2gpsA1 LEU 39 HB3 0.13 -0.16 0.01 -0.04 1.64 1.58 2gpsA1 LEU 39 HG 0.19 -0.03 0.12 -0.04 1.64 1.88 2gpsA1 LEU 39 HD13 0.14 0.01 0.14 -0.04 0.93 1.19 2gpsA1 LEU 39 HD23 0.14 0.01 0.09 -0.04 0.89 1.09 2gpsA1 LYS 40 H 0.18 0.26 0.21 -0.55 8.42 8.51 2gpsA1 LYS 40 HA 0.06 0.16 0.29 -0.75 4.32 4.07 2gpsA1 LYS 40 HB2 0.17 0.24 0.19 -0.04 1.87 2.42 2gpsA1 LYS 40 HB3 0.10 -0.14 0.17 -0.04 1.79 1.88 2gpsA1 LYS 40 HG2 0.06 0.07 0.00 -0.04 1.46 1.55 2gpsA1 LYS 40 HG3 0.03 -0.01 -0.09 -0.04 1.46 1.35 2gpsA1 LYS 40 HD2 -0.06 -0.03 0.01 -0.04 1.69 1.58 2gpsA1 LYS 40 HD3 -0.12 0.04 -0.04 -0.04 1.68 1.52 2gpsA1 LYS 40 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 2gpsA1 LYS 40 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.86 2gpsA1 HIS 41 H 0.18 0.02 -0.09 -0.55 8.41 7.97 2gpsA1 HIS 41 HA -0.01 0.14 0.23 -0.75 4.63 4.23 2gpsA1 HIS 41 HB2 -0.04 0.10 -0.16 -0.04 3.26 3.12 2gpsA1 HIS 41 HB3 -0.05 -0.12 0.01 -0.04 3.20 3.00 2gpsA1 HIS 41 HD2 -0.07 -0.11 -0.03 -0.04 6.97 6.72 2gpsA1 HIS 41 HE1 -0.01 0.16 -0.03 -0.04 7.75 7.83 2gpsA1 VAL 42 H -0.41 0.03 -0.52 -0.55 8.24 6.79 2gpsA1 VAL 42 HA -0.34 0.04 0.40 -0.75 4.13 3.48 2gpsA1 VAL 42 HB -0.22 0.10 0.03 -0.04 2.12 1.98 2gpsA1 VAL 42 HG13 -0.29 0.02 -0.13 -0.04 0.97 0.53 2gpsA1 VAL 42 HG23 -0.45 -0.01 -0.03 -0.04 0.95 0.43 2gpsA1 LEU 43 H -0.08 0.51 -0.08 -0.55 8.37 8.18 2gpsA1 LEU 43 HA -0.06 0.07 0.48 -0.75 4.35 4.08 2gpsA1 LEU 43 HB2 -0.05 0.06 0.00 -0.04 1.64 1.61 2gpsA1 LEU 43 HB3 -0.05 -0.04 0.07 -0.04 1.64 1.58 2gpsA1 LEU 43 HG 0.01 0.20 -0.28 -0.04 1.64 1.52 2gpsA1 LEU 43 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.72 2gpsA1 LEU 43 HD23 -0.02 -0.04 -0.05 -0.04 0.89 0.74 2gpsA1 LEU 44 H -0.05 0.11 -0.64 -0.55 8.37 7.25 2gpsA1 LEU 44 HA -0.02 0.14 0.63 -0.75 4.35 4.35 2gpsA1 LEU 44 HB2 0.01 -0.01 0.01 -0.04 1.64 1.62 2gpsA1 LEU 44 HB3 0.00 -0.06 -0.02 -0.04 1.64 1.52 2gpsA1 LEU 44 HG -0.02 0.01 -0.20 -0.04 1.64 1.40 2gpsA1 LEU 44 HD13 0.02 -0.03 -0.24 -0.04 0.93 0.64 2gpsA1 LEU 44 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2gpsA1 ALA 45 H -0.04 0.15 -0.17 -0.55 8.40 7.79 2gpsA1 ALA 45 HA 0.01 -0.05 0.37 -0.75 4.34 3.91 2gpsA1 ALA 45 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 2gpsA1 ASP 46 H 0.01 0.06 0.27 -0.55 8.40 8.19 2gpsA1 ASP 46 HA 0.00 0.10 0.62 -0.75 4.63 4.60 2gpsA1 ASP 46 HB2 0.01 0.19 0.23 -0.04 2.71 3.10 2gpsA1 ASP 46 HB3 0.01 -0.01 0.14 -0.04 2.70 2.80 2gpsA1 GLU 47 H 0.01 0.28 0.16 -0.55 8.60 8.50 2gpsA1 GLU 47 HA 0.01 0.13 0.43 -0.75 4.29 4.10 2gpsA1 GLU 47 HB2 0.01 -0.07 0.03 -0.04 2.09 2.02 2gpsA1 GLU 47 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 2gpsA1 GLU 47 HG2 0.01 -0.02 0.08 -0.04 2.34 2.36 2gpsA1 GLU 47 HG3 0.01 0.29 -0.18 -0.04 2.34 2.42 2gpsA1 THR 48 H 0.03 0.27 0.20 -0.55 8.28 8.23 2gpsA1 THR 48 HA 0.08 0.28 0.87 -0.75 4.39 4.86 2gpsA1 THR 48 HB 0.23 -0.08 0.06 -0.04 4.32 4.49 2gpsA1 THR 48 HG23 -0.03 0.00 -0.17 -0.04 1.22 0.99 2gpsA1 VAL 49 H 0.05 0.40 0.27 -0.55 8.24 8.41 2gpsA1 VAL 49 HA -0.04 0.11 0.65 -0.75 4.13 4.09 2gpsA1 VAL 49 HB -0.09 -0.06 0.01 -0.04 2.12 1.94 2gpsA1 VAL 49 HG13 -0.09 0.01 -0.14 -0.04 0.97 0.71 2gpsA1 VAL 49 HG23 -0.02 0.01 -0.27 -0.04 0.95 0.62 2gpsA1 CYS 50 H -0.18 0.17 0.10 -0.55 8.50 8.05 2gpsA1 CYS 50 HA -0.91 0.17 0.70 -0.75 4.58 3.78 2gpsA1 CYS 50 HB2 0.00 0.01 0.01 -0.04 2.97 2.96 2gpsA1 CYS 50 HB3 -0.09 0.03 0.12 -0.04 2.97 2.99 2gpsA1 ILE 51 H -0.31 0.67 0.37 -0.55 8.25 8.43 2gpsA1 ILE 51 HA -0.13 0.21 0.90 -0.75 4.18 4.40 2gpsA1 ILE 51 HB -0.14 -0.03 0.10 -0.04 1.89 1.78 2gpsA1 ILE 51 HG12 -0.28 0.11 -0.06 -0.04 1.49 1.21 2gpsA1 ILE 51 HG13 -0.32 -0.06 -0.19 -0.04 1.21 0.60 2gpsA1 ILE 51 HG23 -0.13 0.02 -0.28 -0.04 0.93 0.50 2gpsA1 ILE 51 HD13 -0.21 0.02 -0.25 -0.04 0.88 0.40 2gpsA1 GLY 52 H -0.14 0.02 -0.02 -0.55 8.43 7.74 2gpsA1 GLY 52 HA2 -0.08 0.01 0.27 -0.51 4.01 3.69 2gpsA1 GLY 52 HA3 -0.11 0.39 0.80 -0.51 4.01 4.57 2gpsA1 PRO 53 HA -0.07 0.01 0.33 -0.51 4.44 4.20 2gpsA1 PRO 53 HB2 -0.08 -0.01 0.04 -0.04 2.28 2.18 2gpsA1 PRO 53 HB3 -0.05 0.06 0.10 -0.04 2.02 2.10 2gpsA1 PRO 53 HG2 -0.07 -0.00 -0.09 -0.04 2.03 1.83 2gpsA1 PRO 53 HG3 -0.05 0.07 0.03 -0.04 2.03 2.04 2gpsA1 PRO 53 HD2 -0.07 0.26 0.11 -0.04 3.68 3.93 2gpsA1 PRO 53 HD3 -0.05 0.14 0.15 -0.04 3.65 3.84 2gpsA1 ALA 54 H -0.14 0.13 0.10 -0.55 8.40 7.95 2gpsA1 ALA 54 HA -0.16 -0.12 0.26 -0.75 4.34 3.57 2gpsA1 ALA 54 HB3 -0.81 0.02 0.09 -0.04 1.41 0.67 2gpsA1 PRO 55 HA -0.17 -0.00 0.25 -0.51 4.44 4.01 2gpsA1 PRO 55 HB2 -0.04 -0.07 -0.03 -0.04 2.28 2.09 2gpsA1 PRO 55 HB3 -0.03 0.05 0.07 -0.04 2.02 2.07 2gpsA1 PRO 55 HG2 -0.06 0.10 0.01 -0.04 2.03 2.03 2gpsA1 PRO 55 HG3 -0.12 0.08 0.05 -0.04 2.03 1.99 2gpsA1 PRO 55 HD2 -0.13 0.11 -0.31 -0.04 3.68 3.31 2gpsA1 PRO 55 HD3 -0.24 0.05 0.07 -0.04 3.65 3.49 2gpsA1 SER 56 H 0.14 0.15 0.17 -0.55 8.46 8.38 2gpsA1 SER 56 HA 0.23 0.04 0.50 -0.75 4.49 4.51 2gpsA1 SER 56 HB2 0.30 0.02 0.12 -0.04 3.95 4.35 2gpsA1 SER 56 HB3 0.42 0.03 -0.01 -0.04 3.93 4.33 2gpsA1 VAL 57 H 0.09 0.10 -0.07 -0.55 8.24 7.81 2gpsA1 VAL 57 HA 0.06 0.07 0.32 -0.75 4.13 3.82 2gpsA1 VAL 57 HB 0.03 0.09 -0.03 -0.04 2.12 2.17 2gpsA1 VAL 57 HG13 0.06 0.01 0.02 -0.04 0.97 1.02 2gpsA1 VAL 57 HG23 0.02 0.00 -0.08 -0.04 0.95 0.85 2gpsA1 LYS 58 H -0.01 0.08 -0.54 -0.55 8.42 7.40 2gpsA1 LYS 58 HA -0.03 0.14 0.59 -0.75 4.32 4.27 2gpsA1 LYS 58 HB2 -0.06 0.13 -0.09 -0.04 1.87 1.81 2gpsA1 LYS 58 HB3 -0.05 0.02 0.07 -0.04 1.79 1.78 2gpsA1 LYS 58 HG2 -0.02 -0.16 -0.12 -0.04 1.46 1.12 2gpsA1 LYS 58 HG3 -0.03 -0.01 -0.05 -0.04 1.46 1.32 2gpsA1 LYS 58 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 2gpsA1 LYS 58 HD3 -0.01 0.05 -0.15 -0.04 1.68 1.53 2gpsA1 LYS 58 HE2 -0.00 -0.05 -0.09 -0.04 2.99 2.81 2gpsA1 LYS 58 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 2gpsA1 SER 59 H -0.07 0.10 -0.23 -0.55 8.46 7.72 2gpsA1 SER 59 HA -0.20 0.40 0.84 -0.75 4.49 4.78 2gpsA1 SER 59 HB2 -0.60 -0.08 -0.17 -0.04 3.95 3.06 2gpsA1 SER 59 HB3 -0.23 0.22 -0.27 -0.04 3.93 3.61 2gpsA1 TYR 60 H -0.19 0.06 0.18 -0.55 8.29 7.78 2gpsA1 TYR 60 HA -0.28 0.16 0.19 -0.75 4.56 3.88 2gpsA1 TYR 60 HB2 -0.65 -0.09 0.08 -0.04 3.06 2.36 2gpsA1 TYR 60 HB3 -1.08 0.03 0.02 -0.04 2.98 1.91 2gpsA1 TYR 60 HD2 -0.36 0.01 -0.04 -0.04 7.15 6.72 2gpsA1 TYR 60 HE2 -0.47 0.21 0.08 -0.04 6.85 6.63 2gpsA1 LEU 61 H -0.01 0.58 -0.29 -0.55 8.37 8.10 2gpsA1 LEU 61 HA -0.03 0.11 0.64 -0.75 4.35 4.32 2gpsA1 LEU 61 HB2 0.05 0.05 -0.04 -0.04 1.64 1.66 2gpsA1 LEU 61 HB3 0.04 -0.01 0.09 -0.04 1.64 1.72 2gpsA1 LEU 61 HG 0.24 -0.10 -0.28 -0.04 1.64 1.47 2gpsA1 LEU 61 HD13 0.14 -0.04 -0.15 -0.04 0.93 0.85 2gpsA1 LEU 61 HD23 0.14 0.01 -0.09 -0.04 0.89 0.91 2gpsA1 ASN 62 H -0.08 0.48 -0.59 -0.55 8.53 7.80 2gpsA1 ASN 62 HA -0.02 0.06 0.51 -0.75 4.76 4.56 2gpsA1 ASN 62 HB2 -0.07 0.11 -0.22 -0.04 2.88 2.66 2gpsA1 ASN 62 HB3 -0.06 -0.04 0.20 -0.04 2.79 2.84 2gpsA1 ASN 62 HD21 -0.03 -0.13 0.08 -0.04 7.03 6.91 2gpsA1 ASN 62 HD22 -0.05 0.73 0.22 -0.04 7.74 8.60 2gpsA1 ILE 63 H 0.02 0.34 0.19 -0.55 8.25 8.25 2gpsA1 ILE 63 HA 0.14 0.05 0.29 -0.75 4.18 3.90 2gpsA1 ILE 63 HB 0.11 0.02 0.13 -0.04 1.89 2.11 2gpsA1 ILE 63 HG12 0.22 -0.02 0.02 -0.04 1.49 1.67 2gpsA1 ILE 63 HG13 0.03 0.17 0.07 -0.04 1.21 1.44 2gpsA1 ILE 63 HG23 0.28 0.00 -0.15 -0.04 0.93 1.02 2gpsA1 ILE 63 HD13 0.16 -0.02 -0.03 -0.04 0.88 0.95 2gpsA1 PRO 64 HA 0.08 0.09 0.42 -0.51 4.44 4.51 2gpsA1 PRO 64 HB2 0.03 0.07 -0.05 -0.04 2.28 2.28 2gpsA1 PRO 64 HB3 0.04 0.04 0.05 -0.04 2.02 2.11 2gpsA1 PRO 64 HG2 0.02 0.07 -0.02 -0.04 2.03 2.06 2gpsA1 PRO 64 HG3 0.03 0.05 0.02 -0.04 2.03 2.09 2gpsA1 PRO 64 HD2 0.03 0.02 -0.14 -0.04 3.68 3.55 2gpsA1 PRO 64 HD3 0.06 0.10 0.11 -0.04 3.65 3.88 2gpsA1 ALA 65 H 0.01 0.19 -0.33 -0.55 8.40 7.72 2gpsA1 ALA 65 HA -0.01 0.05 0.51 -0.75 4.34 4.14 2gpsA1 ALA 65 HB3 -0.05 0.04 0.13 -0.04 1.41 1.48 2gpsA1 ILE 66 H 0.04 0.49 -0.18 -0.55 8.25 8.05 2gpsA1 ILE 66 HA 0.00 0.04 0.47 -0.75 4.18 3.94 2gpsA1 ILE 66 HB 0.18 0.14 0.10 -0.04 1.89 2.26 2gpsA1 ILE 66 HG12 0.01 -0.08 -0.05 -0.04 1.49 1.33 2gpsA1 ILE 66 HG13 -0.03 -0.01 -0.09 -0.04 1.21 1.03 2gpsA1 ILE 66 HG23 0.21 -0.02 -0.21 -0.04 0.93 0.87 2gpsA1 ILE 66 HD13 -0.12 0.04 -0.20 -0.04 0.88 0.56 2gpsA1 ILE 67 H 0.12 0.51 -0.02 -0.55 8.25 8.31 2gpsA1 ILE 67 HA 0.02 0.02 0.21 -0.75 4.18 3.67 2gpsA1 ILE 67 HB 0.10 -0.02 0.07 -0.04 1.89 2.01 2gpsA1 ILE 67 HG12 0.07 -0.00 -0.09 -0.04 1.49 1.43 2gpsA1 ILE 67 HG13 0.20 0.10 0.03 -0.04 1.21 1.50 2gpsA1 ILE 67 HG23 0.23 0.02 -0.15 -0.04 0.93 0.99 2gpsA1 ILE 67 HD13 0.05 0.00 -0.25 -0.04 0.88 0.65 2gpsA1 SER 68 H 0.05 0.46 -0.30 -0.55 8.46 8.12 2gpsA1 SER 68 HA 0.06 0.04 0.46 -0.75 4.49 4.30 2gpsA1 SER 68 HB2 0.02 -0.05 0.05 -0.04 3.95 3.93 2gpsA1 SER 68 HB3 0.03 0.12 0.13 -0.04 3.93 4.17 2gpsA1 ALA 69 H -0.02 0.40 -0.28 -0.55 8.40 7.96 2gpsA1 ALA 69 HA -0.03 -0.01 0.35 -0.75 4.34 3.89 2gpsA1 ALA 69 HB3 -0.05 0.03 0.03 -0.04 1.41 1.38 2gpsA1 ALA 70 H -0.12 0.52 -0.17 -0.55 8.40 8.08 2gpsA1 ALA 70 HA -0.25 -0.09 0.35 -0.75 4.34 3.59 2gpsA1 ALA 70 HB3 -0.83 0.05 -0.03 -0.04 1.41 0.55 2gpsA1 GLU 71 H -0.01 0.66 -0.16 -0.55 8.60 8.54 2gpsA1 GLU 71 HA 0.43 0.03 0.28 -0.75 4.29 4.27 2gpsA1 GLU 71 HB2 0.19 0.13 0.19 -0.04 2.09 2.55 2gpsA1 GLU 71 HB3 0.09 -0.00 0.13 -0.04 1.99 2.17 2gpsA1 GLU 71 HG2 0.10 -0.06 -0.01 -0.04 2.34 2.32 2gpsA1 GLU 71 HG3 0.21 0.05 0.05 -0.04 2.34 2.61 2gpsA1 ILE 72 H 0.02 0.65 -0.07 -0.55 8.25 8.30 2gpsA1 ILE 72 HA 0.03 0.10 0.56 -0.75 4.18 4.13 2gpsA1 ILE 72 HB 0.01 -0.07 0.12 -0.04 1.89 1.92 2gpsA1 ILE 72 HG12 -0.01 0.08 0.01 -0.04 1.49 1.54 2gpsA1 ILE 72 HG13 -0.00 0.02 -0.21 -0.04 1.21 0.98 2gpsA1 ILE 72 HG23 0.02 0.03 -0.03 -0.04 0.93 0.91 2gpsA1 ILE 72 HD13 -0.01 -0.04 -0.04 -0.04 0.88 0.76 2gpsA1 THR 73 H -0.00 0.49 -0.24 -0.55 8.28 7.97 2gpsA1 THR 73 HA 0.01 0.17 0.83 -0.75 4.39 4.64 2gpsA1 THR 73 HB -0.01 -0.06 0.03 -0.04 4.32 4.25 2gpsA1 THR 73 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.02 2gpsA1 GLY 74 H 0.05 0.33 -0.22 -0.55 8.43 8.04 2gpsA1 GLY 74 HA2 0.08 0.07 0.27 -0.51 4.01 3.92 2gpsA1 GLY 74 HA3 0.04 -0.00 0.49 -0.51 4.01 4.02 2gpsA1 ALA 75 H -0.02 0.17 -0.30 -0.55 8.40 7.70 2gpsA1 ALA 75 HA -0.01 -0.02 0.27 -0.75 4.34 3.82 2gpsA1 ALA 75 HB3 -0.17 -0.02 -0.04 -0.04 1.41 1.14 2gpsA1 VAL 76 H 0.02 0.35 0.27 -0.55 8.24 8.32 2gpsA1 VAL 76 HA 0.28 0.32 1.04 -0.75 4.13 5.03 2gpsA1 VAL 76 HB 0.07 -0.01 0.21 -0.04 2.12 2.35 2gpsA1 VAL 76 HG13 0.05 0.04 -0.02 -0.04 0.97 1.00 2gpsA1 VAL 76 HG23 0.01 -0.00 0.06 -0.04 0.95 0.98 2gpsA1 ALA 77 H -0.01 0.24 0.26 -0.55 8.40 8.35 2gpsA1 ALA 77 HA 0.05 0.23 0.78 -0.75 4.34 4.65 2gpsA1 ALA 77 HB3 0.00 0.01 -0.05 -0.04 1.41 1.33 2gpsA1 ILE 78 H -0.02 0.67 0.31 -0.55 8.25 8.65 2gpsA1 ILE 78 HA -0.02 0.15 1.03 -0.75 4.18 4.58 2gpsA1 ILE 78 HB 0.04 0.02 0.04 -0.04 1.89 1.95 2gpsA1 ILE 78 HG12 -0.14 0.02 -0.21 -0.04 1.49 1.12 2gpsA1 ILE 78 HG13 -0.13 0.04 -0.38 -0.04 1.21 0.71 2gpsA1 ILE 78 HG23 0.17 -0.03 -0.28 -0.04 0.93 0.75 2gpsA1 ILE 78 HD13 -0.08 -0.00 -0.18 -0.04 0.88 0.57 2gpsA1 HIS 79 H 0.06 1.02 0.37 -0.55 8.41 9.32 2gpsA1 HIS 79 HA -0.17 0.27 1.09 -0.75 4.63 5.06 2gpsA1 HIS 79 HB2 -0.08 0.04 -0.02 -0.04 3.26 3.17 2gpsA1 HIS 79 HB3 -0.08 -0.08 0.12 -0.04 3.20 3.12 2gpsA1 HIS 79 HD2 -0.08 0.04 -0.06 -0.04 6.97 6.83 2gpsA1 HIS 79 HE1 -0.10 -0.00 0.04 -0.04 7.75 7.65 2gpsA1 PRO 80 HA 0.13 0.17 0.40 -0.51 4.44 4.63 2gpsA1 PRO 80 HB2 0.16 -0.11 -0.12 -0.04 2.28 2.17 2gpsA1 PRO 80 HB3 0.31 0.03 -0.06 -0.04 2.02 2.26 2gpsA1 PRO 80 HG2 -0.11 0.03 0.10 -0.04 2.03 2.01 2gpsA1 PRO 80 HG3 -0.45 0.16 0.08 -0.04 2.03 1.78 2gpsA1 PRO 80 HD2 -0.73 0.06 0.33 -0.04 3.68 3.29 2gpsA1 PRO 80 HD3 -0.59 0.30 0.27 -0.04 3.65 3.58 2gpsA1 GLY 81 H 0.59 0.07 -0.20 -0.55 8.43 8.34 2gpsA1 GLY 81 HA2 0.02 -0.03 0.22 -0.51 4.01 3.71 2gpsA1 GLY 81 HA3 -0.13 0.01 0.50 -0.51 4.01 3.88 2gpsA1 TYR 82 H -0.25 0.20 0.21 -0.55 8.29 7.91 2gpsA1 TYR 82 HA 0.04 0.13 0.65 -0.75 4.56 4.63 2gpsA1 TYR 82 HB2 0.01 -0.04 0.01 -0.04 3.06 2.99 2gpsA1 TYR 82 HB3 0.03 0.23 -0.16 -0.04 2.98 3.04 2gpsA1 TYR 82 HD2 -0.01 0.07 -0.37 -0.04 7.15 6.81 2gpsA1 TYR 82 HE2 -0.00 0.04 -0.07 -0.04 6.85 6.78 2gpsA1 GLY 83 H 0.14 0.13 0.03 -0.55 8.43 8.18 2gpsA1 GLY 83 HA2 -0.01 0.07 0.27 -0.51 4.01 3.83 2gpsA1 GLY 83 HA3 -0.09 0.06 0.43 -0.51 4.01 3.90 2gpsA1 PHE 84 H -0.28 0.08 0.10 -0.55 8.34 7.68 2gpsA1 PHE 84 HA 0.00 -0.05 0.39 -0.75 4.62 4.21 2gpsA1 PHE 84 HB2 -0.06 0.30 0.15 -0.04 3.15 3.50 2gpsA1 PHE 84 HB3 -0.07 0.06 0.16 -0.04 3.06 3.18 2gpsA1 PHE 84 HD2 -0.06 0.09 -0.07 -0.04 7.28 7.20 2gpsA1 PHE 84 HE2 -0.08 -0.08 -0.01 -0.04 7.38 7.17 2gpsA1 PHE 84 HZ -0.10 -0.08 0.01 -0.04 7.32 7.11 2gpsA1 LEU 85 H 0.08 0.31 0.16 -0.55 8.37 8.37 2gpsA1 LEU 85 HA 0.04 0.14 0.81 -0.75 4.35 4.59 2gpsA1 LEU 85 HB2 -0.62 0.10 0.01 -0.04 1.64 1.09 2gpsA1 LEU 85 HB3 -0.32 -0.07 0.14 -0.04 1.64 1.34 2gpsA1 LEU 85 HG -0.19 -0.01 -0.04 -0.04 1.64 1.36 2gpsA1 LEU 85 HD13 -1.05 0.01 -0.11 -0.04 0.93 -0.26 2gpsA1 LEU 85 HD23 -0.11 -0.00 -0.05 -0.04 0.89 0.69 2gpsA1 SER 86 H 0.14 0.32 -0.33 -0.55 8.46 8.05 2gpsA1 SER 86 HA 0.31 0.09 0.23 -0.75 4.49 4.36 2gpsA1 SER 86 HB2 0.14 -0.02 -0.13 -0.04 3.95 3.91 2gpsA1 SER 86 HB3 0.14 0.17 -0.22 -0.04 3.93 3.99 2gpsA1 GLU 87 H 0.13 0.03 -0.57 -0.55 8.60 7.64 2gpsA1 GLU 87 HA 0.13 0.30 0.78 -0.75 4.29 4.75 2gpsA1 GLU 87 HB2 0.06 -0.06 -0.01 -0.04 2.09 2.04 2gpsA1 GLU 87 HB3 0.06 0.04 0.18 -0.04 1.99 2.23 2gpsA1 GLU 87 HG2 0.09 0.57 -0.12 -0.04 2.34 2.85 2gpsA1 GLU 87 HG3 0.09 -0.19 -0.31 -0.04 2.34 1.89 2gpsA1 ASN 88 H 0.16 0.72 -0.31 -0.55 8.53 8.54 2gpsA1 ASN 88 HA 0.06 0.16 0.94 -0.75 4.76 5.17 2gpsA1 ASN 88 HB2 0.07 0.08 0.08 -0.04 2.88 3.07 2gpsA1 ASN 88 HB3 0.13 0.11 0.28 -0.04 2.79 3.27 2gpsA1 ASN 88 HD21 0.06 0.01 0.03 -0.04 7.03 7.09 2gpsA1 ASN 88 HD22 0.05 0.08 0.04 -0.04 7.74 7.86 2gpsA1 ALA 89 H 0.03 0.32 -0.05 -0.55 8.40 8.15 2gpsA1 ALA 89 HA -0.06 0.08 0.30 -0.75 4.34 3.90 2gpsA1 ALA 89 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2gpsA1 ASN 90 H 0.02 0.10 -0.21 -0.55 8.53 7.90 2gpsA1 ASN 90 HA -0.01 0.07 0.42 -0.75 4.76 4.48 2gpsA1 ASN 90 HB2 0.06 -0.01 0.06 -0.04 2.88 2.95 2gpsA1 ASN 90 HB3 0.03 0.04 0.03 -0.04 2.79 2.86 2gpsA1 ASN 90 HD21 0.02 0.05 0.02 -0.04 7.03 7.09 2gpsA1 ASN 90 HD22 0.03 -0.06 0.05 -0.04 7.74 7.72 2gpsA1 PHE 91 H 0.16 0.17 -0.20 -0.55 8.34 7.92 2gpsA1 PHE 91 HA -0.02 -0.01 0.35 -0.75 4.62 4.19 2gpsA1 PHE 91 HB2 0.02 -0.09 0.12 -0.04 3.15 3.16 2gpsA1 PHE 91 HB3 -0.02 0.28 0.16 -0.04 3.06 3.44 2gpsA1 PHE 91 HD2 0.13 0.03 -0.08 -0.04 7.28 7.31 2gpsA1 PHE 91 HE2 0.19 0.03 -0.10 -0.04 7.38 7.46 2gpsA1 PHE 91 HZ 0.10 -0.00 -0.13 -0.04 7.32 7.24 2gpsA1 ALA 92 H -0.22 0.37 -0.11 -0.55 8.40 7.89 2gpsA1 ALA 92 HA -1.26 0.06 0.40 -0.75 4.34 2.78 2gpsA1 ALA 92 HB3 -0.76 0.03 0.03 -0.04 1.41 0.67 2gpsA1 GLU 93 H -0.19 0.56 -0.15 -0.55 8.60 8.27 2gpsA1 GLU 93 HA -0.13 -0.03 0.41 -0.75 4.29 3.79 2gpsA1 GLU 93 HB2 -0.08 0.17 0.24 -0.04 2.09 2.38 2gpsA1 GLU 93 HB3 -0.06 0.01 0.01 -0.04 1.99 1.91 2gpsA1 GLU 93 HG2 -0.05 0.00 0.04 -0.04 2.34 2.29 2gpsA1 GLU 93 HG3 -0.07 -0.09 0.07 -0.04 2.34 2.20 2gpsA1 GLN 94 H -0.11 0.54 -0.01 -0.55 8.47 8.35 2gpsA1 GLN 94 HA -0.05 -0.00 0.34 -0.75 4.36 3.90 2gpsA1 GLN 94 HB2 -0.03 0.07 0.09 -0.04 2.15 2.24 2gpsA1 GLN 94 HB3 0.00 -0.01 -0.03 -0.04 2.02 1.94 2gpsA1 GLN 94 HG2 0.01 -0.01 0.00 -0.04 2.40 2.36 2gpsA1 GLN 94 HG3 -0.02 -0.04 0.03 -0.04 2.39 2.32 2gpsA1 GLN 94 HE21 0.04 -0.11 -0.07 -0.04 6.97 6.78 2gpsA1 GLN 94 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 2gpsA1 VAL 95 H -0.30 0.46 -0.31 -0.55 8.24 7.54 2gpsA1 VAL 95 HA 0.02 0.03 0.40 -0.75 4.13 3.82 2gpsA1 VAL 95 HB -0.28 0.12 0.10 -0.04 2.12 2.02 2gpsA1 VAL 95 HG13 0.12 0.04 -0.36 -0.04 0.97 0.72 2gpsA1 VAL 95 HG23 -0.53 -0.01 -0.07 -0.04 0.95 0.30 2gpsA1 GLU 96 H -0.11 0.44 0.01 -0.55 8.60 8.39 2gpsA1 GLU 96 HA -0.01 0.27 0.53 -0.75 4.29 4.33 2gpsA1 GLU 96 HB2 -0.08 0.02 0.24 -0.04 2.09 2.23 2gpsA1 GLU 96 HB3 -0.04 -0.04 0.02 -0.04 1.99 1.88 2gpsA1 GLU 96 HG2 0.00 0.03 0.09 -0.04 2.34 2.42 2gpsA1 GLU 96 HG3 0.02 -0.00 0.13 -0.04 2.34 2.44 2gpsA1 ARG 97 H -0.07 0.86 0.12 -0.55 8.46 8.82 2gpsA1 ARG 97 HA -0.05 -0.03 0.43 -0.75 4.34 3.93 2gpsA1 ARG 97 HB2 -0.05 0.13 0.04 -0.04 1.90 1.98 2gpsA1 ARG 97 HB3 -0.04 0.03 0.04 -0.04 1.80 1.79 2gpsA1 ARG 97 HG2 -0.04 0.02 -0.01 -0.04 1.67 1.60 2gpsA1 ARG 97 HG3 -0.04 -0.04 0.03 -0.04 1.67 1.58 2gpsA1 ARG 97 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 2gpsA1 ARG 97 HD3 -0.03 -0.05 -0.05 -0.04 3.22 3.04 2gpsA1 SER 98 H -0.04 0.56 -0.41 -0.55 8.46 8.02 2gpsA1 SER 98 HA -0.09 -0.01 0.51 -0.75 4.49 4.14 2gpsA1 SER 98 HB2 0.06 0.23 0.19 -0.04 3.95 4.39 2gpsA1 SER 98 HB3 0.04 -0.05 0.09 -0.04 3.93 3.98 2gpsA1 GLY 99 H -0.14 0.64 -0.58 -0.55 8.43 7.80 2gpsA1 GLY 99 HA2 -0.18 -0.02 0.29 -0.51 4.01 3.59 2gpsA1 GLY 99 HA3 -0.36 -0.02 0.33 -0.51 4.01 3.45 2gpsA1 PHE 100 H -0.04 0.44 0.09 -0.55 8.34 8.29 2gpsA1 PHE 100 HA -0.01 0.25 0.86 -0.75 4.62 4.96 2gpsA1 PHE 100 HB2 -0.03 -0.01 -0.19 -0.04 3.15 2.88 2gpsA1 PHE 100 HB3 -0.00 -0.10 -0.29 -0.04 3.06 2.62 2gpsA1 PHE 100 HD2 -0.01 -0.05 -0.15 -0.04 7.28 7.02 2gpsA1 PHE 100 HE2 -0.00 0.09 -0.07 -0.04 7.38 7.35 2gpsA1 PHE 100 HZ -0.00 -0.08 -0.21 -0.04 7.32 7.00 2gpsA1 ILE 101 H 0.16 0.60 0.23 -0.55 8.25 8.70 2gpsA1 ILE 101 HA 0.07 0.08 0.71 -0.75 4.18 4.28 2gpsA1 ILE 101 HB 0.04 0.04 0.23 -0.04 1.89 2.16 2gpsA1 ILE 101 HG12 0.02 -0.01 0.02 -0.04 1.49 1.48 2gpsA1 ILE 101 HG13 0.04 0.03 0.01 -0.04 1.21 1.26 2gpsA1 ILE 101 HG23 0.00 -0.01 -0.23 -0.04 0.93 0.65 2gpsA1 ILE 101 HD13 0.01 0.04 0.00 -0.04 0.88 0.90 2gpsA1 PHE 102 H 0.15 0.22 0.14 -0.55 8.34 8.30 2gpsA1 PHE 102 HA -0.06 0.11 0.81 -0.75 4.62 4.73 2gpsA1 PHE 102 HB2 -0.11 0.01 0.03 -0.04 3.15 3.04 2gpsA1 PHE 102 HB3 -0.07 0.01 0.16 -0.04 3.06 3.12 2gpsA1 PHE 102 HD2 -0.13 0.03 -0.18 -0.04 7.28 6.95 2gpsA1 PHE 102 HE2 0.16 -0.02 -0.14 -0.04 7.38 7.34 2gpsA1 PHE 102 HZ 0.13 0.07 -0.07 -0.04 7.32 7.41 2gpsA1 ILE 103 H -0.39 0.45 0.17 -0.55 8.25 7.93 2gpsA1 ILE 103 HA -0.21 0.06 0.44 -0.75 4.18 3.71 2gpsA1 ILE 103 HB -0.57 0.02 0.26 -0.04 1.89 1.56 2gpsA1 ILE 103 HG12 -0.12 0.01 -0.11 -0.04 1.49 1.23 2gpsA1 ILE 103 HG13 -0.14 0.03 -0.12 -0.04 1.21 0.94 2gpsA1 ILE 103 HG23 -0.39 -0.02 -0.13 -0.04 0.93 0.35 2gpsA1 ILE 103 HD13 -0.04 -0.01 -0.29 -0.04 0.88 0.50 2gpsA1 GLY 104 H -0.13 0.42 0.34 -0.55 8.43 8.51 2gpsA1 GLY 104 HA2 -0.12 -0.09 0.47 -0.51 4.01 3.75 2gpsA1 GLY 104 HA3 -0.11 0.08 0.28 -0.51 4.01 3.75 2gpsA1 PRO 105 HA -0.11 0.16 0.73 -0.51 4.44 4.71 2gpsA1 PRO 105 HB2 0.06 -0.03 0.04 -0.04 2.28 2.31 2gpsA1 PRO 105 HB3 -0.24 -0.03 0.09 -0.04 2.02 1.80 2gpsA1 PRO 105 HG2 0.16 -0.00 -0.10 -0.04 2.03 2.04 2gpsA1 PRO 105 HG3 0.22 -0.02 -0.08 -0.04 2.03 2.11 2gpsA1 PRO 105 HD2 0.32 0.13 0.14 -0.04 3.68 4.23 2gpsA1 PRO 105 HD3 0.07 0.08 0.13 -0.04 3.65 3.89 2gpsA1 LYS 106 H -0.01 0.14 0.19 -0.55 8.42 8.19 2gpsA1 LYS 106 HA -0.01 0.16 0.59 -0.75 4.32 4.30 2gpsA1 LYS 106 HB2 0.01 0.05 0.20 -0.04 1.87 2.09 2gpsA1 LYS 106 HB3 -0.01 -0.16 0.10 -0.04 1.79 1.68 2gpsA1 LYS 106 HG2 -0.01 0.03 0.10 -0.04 1.46 1.54 2gpsA1 LYS 106 HG3 -0.01 0.09 0.10 -0.04 1.46 1.59 2gpsA1 LYS 106 HD2 -0.00 0.11 0.08 -0.04 1.69 1.84 2gpsA1 LYS 106 HD3 -0.00 -0.10 0.07 -0.04 1.68 1.61 2gpsA1 LYS 106 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.96 2gpsA1 LYS 106 HE3 -0.01 0.07 0.04 -0.04 2.99 3.05 2gpsA1 ALA 107 H -0.07 0.23 0.15 -0.55 8.40 8.17 2gpsA1 ALA 107 HA -0.09 0.09 0.34 -0.75 4.34 3.93 2gpsA1 ALA 107 HB3 -0.09 0.02 0.09 -0.04 1.41 1.40 2gpsA1 GLU 108 H -0.01 0.12 -0.26 -0.55 8.60 7.90 2gpsA1 GLU 108 HA -0.00 0.06 0.43 -0.75 4.29 4.02 2gpsA1 GLU 108 HB2 0.01 0.12 -0.01 -0.04 2.09 2.17 2gpsA1 GLU 108 HB3 0.00 0.04 0.07 -0.04 1.99 2.07 2gpsA1 GLU 108 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 2gpsA1 GLU 108 HG3 -0.01 -0.13 0.06 -0.04 2.34 2.22 2gpsA1 THR 109 H 0.03 0.21 -0.17 -0.55 8.28 7.80 2gpsA1 THR 109 HA 0.06 0.06 0.32 -0.75 4.39 4.07 2gpsA1 THR 109 HB 0.10 0.10 0.04 -0.04 4.32 4.52 2gpsA1 THR 109 HG23 0.24 0.00 -0.07 -0.04 1.22 1.35 2gpsA1 ILE 110 H 0.04 0.34 -0.42 -0.55 8.25 7.66 2gpsA1 ILE 110 HA 0.07 0.10 0.51 -0.75 4.18 4.10 2gpsA1 ILE 110 HB 0.01 0.09 0.03 -0.04 1.89 1.98 2gpsA1 ILE 110 HG12 0.11 0.03 -0.10 -0.04 1.49 1.49 2gpsA1 ILE 110 HG13 0.04 0.26 -0.23 -0.04 1.21 1.25 2gpsA1 ILE 110 HG23 0.05 -0.05 -0.25 -0.04 0.93 0.64 2gpsA1 ILE 110 HD13 0.02 -0.00 -0.21 -0.04 0.88 0.65 2gpsA1 ARG 111 H 0.02 0.37 -0.15 -0.55 8.46 8.15 2gpsA1 ARG 111 HA 0.02 0.01 0.53 -0.75 4.34 4.14 2gpsA1 ARG 111 HB2 0.01 0.13 0.22 -0.04 1.90 2.22 2gpsA1 ARG 111 HB3 0.01 -0.06 0.05 -0.04 1.80 1.76 2gpsA1 ARG 111 HG2 0.00 -0.08 0.10 -0.04 1.67 1.66 2gpsA1 ARG 111 HG3 -0.00 0.04 0.10 -0.04 1.67 1.77 2gpsA1 ARG 111 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 2gpsA1 ARG 111 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 2gpsA1 LEU 112 H 0.02 0.86 0.13 -0.55 8.37 8.84 2gpsA1 LEU 112 HA 0.01 -0.04 0.33 -0.75 4.35 3.90 2gpsA1 LEU 112 HB2 0.02 0.02 0.06 -0.04 1.64 1.69 2gpsA1 LEU 112 HB3 0.03 0.05 0.13 -0.04 1.64 1.81 2gpsA1 LEU 112 HG 0.01 -0.00 -0.30 -0.04 1.64 1.31 2gpsA1 LEU 112 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2gpsA1 LEU 112 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 2gpsA1 MET 113 H 0.03 0.56 -0.22 -0.55 8.47 8.30 2gpsA1 MET 113 HA 0.03 0.02 0.38 -0.75 4.52 4.19 2gpsA1 MET 113 HB2 0.01 0.10 0.08 -0.04 2.15 2.30 2gpsA1 MET 113 HB3 -0.01 -0.00 0.14 -0.04 2.03 2.12 2gpsA1 MET 113 HG2 0.00 0.10 0.02 -0.04 2.63 2.72 2gpsA1 MET 113 HG3 -0.10 -0.06 -0.06 -0.04 2.56 2.30 2gpsA1 MET 113 HE3 -0.02 0.00 -0.07 -0.04 2.10 1.97 2gpsA1 GLY 114 H 0.02 0.28 -0.77 -0.55 8.43 7.42 2gpsA1 GLY 114 HA2 0.01 0.06 0.71 -0.51 4.01 4.28 2gpsA1 GLY 114 HA3 0.02 0.04 0.37 -0.51 4.01 3.92 2gpsA1 ASP 115 H 0.02 0.61 0.07 -0.55 8.40 8.55 2gpsA1 ASP 115 HA 0.01 0.04 0.81 -0.75 4.63 4.73 2gpsA1 ASP 115 HB2 0.01 0.07 0.16 -0.04 2.71 2.91 2gpsA1 ASP 115 HB3 0.01 0.07 0.28 -0.04 2.70 3.02 2gpsA1 LYS 116 H 0.01 0.23 0.20 -0.55 8.42 8.30 2gpsA1 LYS 116 HA 0.04 0.15 0.23 -0.75 4.32 3.98 2gpsA1 LYS 116 HB2 0.01 -0.04 0.10 -0.04 1.87 1.89 2gpsA1 LYS 116 HB3 0.01 0.06 0.12 -0.04 1.79 1.94 2gpsA1 LYS 116 HG2 -0.00 0.03 0.07 -0.04 1.46 1.52 2gpsA1 LYS 116 HG3 0.01 0.17 0.13 -0.04 1.46 1.73 2gpsA1 LYS 116 HD2 0.00 -0.07 0.11 -0.04 1.69 1.69 2gpsA1 LYS 116 HD3 -0.01 0.00 0.07 -0.04 1.68 1.70 2gpsA1 LYS 116 HE2 -0.01 0.02 0.10 -0.04 2.99 3.07 2gpsA1 LYS 116 HE3 0.00 0.07 0.17 -0.04 2.99 3.19 2gpsA1 VAL 117 H 0.01 -0.01 -0.33 -0.55 8.24 7.36 2gpsA1 VAL 117 HA 0.02 0.22 0.90 -0.75 4.13 4.51 2gpsA1 VAL 117 HB -0.00 -0.02 0.03 -0.04 2.12 2.10 2gpsA1 VAL 117 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 2gpsA1 VAL 117 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 2gpsA1 SER 118 H 0.01 0.05 -0.01 -0.55 8.46 7.96 2gpsA1 SER 118 HA 0.00 0.01 0.47 -0.75 4.49 4.22 2gpsA1 SER 118 HB2 0.01 0.40 0.27 -0.04 3.95 4.59 2gpsA1 SER 118 HB3 0.01 -0.04 0.08 -0.04 3.93 3.94 2gpsA1 ALA 119 H 0.03 0.57 -0.16 -0.55 8.40 8.29 2gpsA1 ALA 119 HA -0.00 0.02 0.28 -0.75 4.34 3.88 2gpsA1 ALA 119 HB3 0.10 0.01 -0.02 -0.04 1.41 1.47 2gpsA1 ILE 120 H 0.06 0.19 -0.35 -0.55 8.25 7.60 2gpsA1 ILE 120 HA 0.04 0.06 0.37 -0.75 4.18 3.89 2gpsA1 ILE 120 HB 0.04 0.02 0.21 -0.04 1.89 2.11 2gpsA1 ILE 120 HG12 0.11 0.16 0.22 -0.04 1.49 1.94 2gpsA1 ILE 120 HG13 0.06 -0.06 0.20 -0.04 1.21 1.37 2gpsA1 ILE 120 HG23 0.06 -0.01 -0.05 -0.04 0.93 0.89 2gpsA1 ILE 120 HD13 0.20 -0.02 0.06 -0.04 0.88 1.08 2gpsA1 ALA 121 H 0.00 0.62 -0.06 -0.55 8.40 8.41 2gpsA1 ALA 121 HA -0.01 -0.01 0.41 -0.75 4.34 3.97 2gpsA1 ALA 121 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2gpsA1 ALA 122 H -0.03 0.70 -0.02 -0.55 8.40 8.51 2gpsA1 ALA 122 HA -0.03 -0.05 0.32 -0.75 4.34 3.82 2gpsA1 ALA 122 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 2gpsA1 MET 123 H -0.14 0.58 -0.44 -0.55 8.47 7.92 2gpsA1 MET 123 HA -0.18 -0.01 0.59 -0.75 4.52 4.17 2gpsA1 MET 123 HB2 -0.45 0.15 0.14 -0.04 2.15 1.95 2gpsA1 MET 123 HB3 -0.52 -0.03 -0.06 -0.04 2.03 1.38 2gpsA1 MET 123 HG2 -0.41 0.11 -0.05 -0.04 2.63 2.24 2gpsA1 MET 123 HG3 -1.90 -0.08 -0.14 -0.04 2.56 0.39 2gpsA1 MET 123 HE3 0.02 0.01 -0.18 -0.04 2.10 1.90 2gpsA1 LYS 124 H -0.08 0.70 0.13 -0.55 8.42 8.62 2gpsA1 LYS 124 HA -0.03 0.06 0.47 -0.75 4.32 4.07 2gpsA1 LYS 124 HB2 -0.02 0.13 0.20 -0.04 1.87 2.14 2gpsA1 LYS 124 HB3 -0.01 -0.06 -0.02 -0.04 1.79 1.65 2gpsA1 LYS 124 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 2gpsA1 LYS 124 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 2gpsA1 LYS 124 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 2gpsA1 LYS 124 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2gpsA1 LYS 124 HE2 0.05 -0.00 -0.04 -0.04 2.99 2.96 2gpsA1 LYS 124 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 2gpsA1 LYS 125 H -0.04 0.42 -0.29 -0.55 8.42 7.95 2gpsA1 LYS 125 HA -0.02 0.03 0.40 -0.75 4.32 3.98 2gpsA1 LYS 125 HB2 -0.02 0.06 0.05 -0.04 1.87 1.91 2gpsA1 LYS 125 HB3 -0.02 -0.05 0.02 -0.04 1.79 1.70 2gpsA1 LYS 125 HG2 -0.03 0.36 -0.07 -0.04 1.46 1.67 2gpsA1 LYS 125 HG3 -0.02 -0.08 -0.11 -0.04 1.46 1.22 2gpsA1 LYS 125 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.54 2gpsA1 LYS 125 HD3 -0.01 -0.03 -0.11 -0.04 1.68 1.48 2gpsA1 LYS 125 HE2 -0.01 -0.09 -0.17 -0.04 2.99 2.68 2gpsA1 LYS 125 HE3 -0.01 -0.04 -0.10 -0.04 2.99 2.80 2gpsA1 ALA 126 H -0.05 0.57 0.01 -0.55 8.40 8.38 2gpsA1 ALA 126 HA -0.04 -0.03 0.31 -0.75 4.34 3.83 2gpsA1 ALA 126 HB3 -0.06 -0.01 0.11 -0.04 1.41 1.41 2gpsA1 GLY 127 H -0.05 0.14 -1.14 -0.55 8.43 6.84 2gpsA1 GLY 127 HA2 -0.03 0.07 0.18 -0.51 4.01 3.72 2gpsA1 GLY 127 HA3 -0.06 0.01 0.53 -0.51 4.01 3.98 2gpsA1 VAL 128 H -0.08 0.73 0.00 -0.55 8.24 8.34 2gpsA1 VAL 128 HA -0.05 0.11 0.65 -0.75 4.13 4.09 2gpsA1 VAL 128 HB -0.19 0.00 0.04 -0.04 2.12 1.93 2gpsA1 VAL 128 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.71 2gpsA1 VAL 128 HG23 -0.16 -0.02 -0.20 -0.04 0.95 0.53 2gpsA1 PRO 129 HA 0.07 0.01 0.36 -0.51 4.44 4.37 2gpsA1 PRO 129 HB2 0.07 0.34 0.16 -0.04 2.28 2.82 2gpsA1 PRO 129 HB3 0.09 -0.02 0.13 -0.04 2.02 2.18 2gpsA1 PRO 129 HG2 0.28 -0.06 0.06 -0.04 2.03 2.27 2gpsA1 PRO 129 HG3 0.19 -0.04 0.10 -0.04 2.03 2.25 2gpsA1 PRO 129 HD2 0.08 0.00 0.19 -0.04 3.68 3.91 2gpsA1 PRO 129 HD3 0.03 0.25 0.20 -0.04 3.65 4.08 2gpsA1 CYS 130 H 0.11 0.12 0.15 -0.55 8.50 8.33 2gpsA1 CYS 130 HA 0.28 -0.02 1.07 -0.75 4.58 5.16 2gpsA1 CYS 130 HB2 0.12 0.02 0.02 -0.04 2.97 3.09 2gpsA1 CYS 130 HB3 0.20 -0.06 0.19 -0.04 2.97 3.25 2gpsA1 VAL 131 H 0.21 0.17 0.11 -0.55 8.24 8.18 2gpsA1 VAL 131 HA 0.34 0.13 0.57 -0.75 4.13 4.41 2gpsA1 VAL 131 HB 0.13 -0.06 0.10 -0.04 2.12 2.25 2gpsA1 VAL 131 HG13 0.05 0.06 -0.04 -0.04 0.97 0.99 2gpsA1 VAL 131 HG23 0.10 0.01 -0.02 -0.04 0.95 0.99 2gpsA1 PRO 132 HA 0.09 0.04 0.59 -0.51 4.44 4.65 2gpsA1 PRO 132 HB2 0.07 -0.07 0.08 -0.04 2.28 2.32 2gpsA1 PRO 132 HB3 0.08 0.08 0.13 -0.04 2.02 2.26 2gpsA1 PRO 132 HG2 0.17 0.09 0.15 -0.04 2.03 2.41 2gpsA1 PRO 132 HG3 0.17 0.07 0.13 -0.04 2.03 2.35 2gpsA1 PRO 132 HD2 0.23 -0.00 0.28 -0.04 3.68 4.15 2gpsA1 PRO 132 HD3 0.38 0.45 0.34 -0.04 3.65 4.79 2gpsA1 GLY 133 H 0.07 0.23 0.21 -0.55 8.43 8.39 2gpsA1 GLY 133 HA2 0.07 0.10 0.90 -0.51 4.01 4.58 2gpsA1 GLY 133 HA3 0.11 -0.00 0.37 -0.51 4.01 3.97 2gpsA1 SER 134 H 0.13 0.55 0.32 -0.55 8.46 8.91 2gpsA1 SER 134 HA 0.04 0.07 0.51 -0.75 4.49 4.36 2gpsA1 SER 134 HB2 0.06 0.11 0.06 -0.04 3.95 4.14 2gpsA1 SER 134 HB3 0.06 -0.12 0.10 -0.04 3.93 3.92 2gpsA1 ASP 135 H 0.07 -0.04 -0.29 -0.55 8.40 7.60 2gpsA1 ASP 135 HA 0.02 -0.04 0.28 -0.75 4.63 4.15 2gpsA1 ASP 135 HB2 0.02 0.18 0.07 -0.04 2.71 2.94 2gpsA1 ASP 135 HB3 0.02 -0.04 0.15 -0.04 2.70 2.79 2gpsA1 GLY 136 H 0.01 -0.04 -0.06 -0.55 8.43 7.79 2gpsA1 GLY 136 HA2 -0.03 -0.03 0.29 -0.51 4.01 3.74 2gpsA1 GLY 136 HA3 0.01 0.23 0.78 -0.51 4.01 4.51 2gpsA1 PRO 137 HA 0.11 0.08 0.36 -0.51 4.44 4.48 2gpsA1 PRO 137 HB2 0.03 0.01 -0.10 -0.04 2.28 2.18 2gpsA1 PRO 137 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 2gpsA1 PRO 137 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 2gpsA1 PRO 137 HG3 0.01 0.02 0.02 -0.04 2.03 2.05 2gpsA1 PRO 137 HD2 0.00 0.14 0.15 -0.04 3.68 3.93 2gpsA1 PRO 137 HD3 -0.02 0.08 0.14 -0.04 3.65 3.81 2gpsA1 LEU 138 H 0.07 0.46 0.35 -0.55 8.37 8.70 2gpsA1 LEU 138 HA 0.04 0.08 0.79 -0.75 4.35 4.50 2gpsA1 LEU 138 HB2 0.04 0.11 0.15 -0.04 1.64 1.91 2gpsA1 LEU 138 HB3 0.03 0.10 -0.02 -0.04 1.64 1.71 2gpsA1 LEU 138 HG 0.02 -0.06 -0.01 -0.04 1.64 1.55 2gpsA1 LEU 138 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 2gpsA1 LEU 138 HD23 0.01 -0.02 -0.18 -0.04 0.89 0.66 2gpsA1 GLY 139 H 0.02 0.10 0.13 -0.55 8.43 8.14 2gpsA1 GLY 139 HA2 0.02 0.15 0.49 -0.51 4.01 4.16 2gpsA1 GLY 139 HA3 0.02 -0.08 0.39 -0.51 4.01 3.82 2gpsA1 ASP 140 H 0.01 0.15 0.13 -0.55 8.40 8.14 2gpsA1 ASP 140 HA 0.01 0.28 0.76 -0.75 4.63 4.94 2gpsA1 ASP 140 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 2gpsA1 ASP 140 HB3 0.01 -0.02 0.14 -0.04 2.70 2.78 2gpsA1 ASP 141 H 0.01 0.05 -0.06 -0.55 8.40 7.85 2gpsA1 ASP 141 HA 0.01 0.15 0.65 -0.75 4.63 4.68 2gpsA1 ASP 141 HB2 0.01 0.10 0.15 -0.04 2.71 2.93 2gpsA1 ASP 141 HB3 0.01 -0.00 0.22 -0.04 2.70 2.89 2gpsA1 MET 142 H 0.01 0.38 0.18 -0.55 8.47 8.49 2gpsA1 MET 142 HA 0.02 0.08 0.34 -0.75 4.52 4.20 2gpsA1 MET 142 HB2 0.01 0.14 0.08 -0.04 2.15 2.34 2gpsA1 MET 142 HB3 0.01 0.03 0.00 -0.04 2.03 2.04 2gpsA1 MET 142 HG2 0.01 0.02 0.01 -0.04 2.63 2.64 2gpsA1 MET 142 HG3 0.02 -0.02 0.04 -0.04 2.56 2.56 2gpsA1 MET 142 HE3 0.01 0.04 -0.06 -0.04 2.10 2.05 2gpsA1 ASP 143 H 0.01 0.04 -0.38 -0.55 8.40 7.53 2gpsA1 ASP 143 HA 0.02 0.16 0.55 -0.75 4.63 4.60 2gpsA1 ASP 143 HB2 0.01 -0.05 0.08 -0.04 2.71 2.72 2gpsA1 ASP 143 HB3 0.01 0.08 -0.01 -0.04 2.70 2.74 2gpsA1 LYS 144 H 0.01 0.16 -0.12 -0.55 8.42 7.92 2gpsA1 LYS 144 HA 0.01 0.11 0.47 -0.75 4.32 4.16 2gpsA1 LYS 144 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 2gpsA1 LYS 144 HB3 0.01 0.08 -0.03 -0.04 1.79 1.82 2gpsA1 LYS 144 HG2 0.01 -0.05 -0.04 -0.04 1.46 1.35 2gpsA1 LYS 144 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 2gpsA1 LYS 144 HD2 0.01 0.08 -0.00 -0.04 1.69 1.74 2gpsA1 LYS 144 HD3 0.01 -0.07 0.02 -0.04 1.68 1.61 2gpsA1 LYS 144 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2gpsA1 LYS 144 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 2gpsA1 ASN 145 H 0.02 0.37 -0.11 -0.55 8.53 8.26 2gpsA1 ASN 145 HA 0.01 0.10 0.46 -0.75 4.76 4.57 2gpsA1 ASN 145 HB2 0.02 -0.02 -0.04 -0.04 2.88 2.80 2gpsA1 ASN 145 HB3 0.02 0.01 -0.04 -0.04 2.79 2.74 2gpsA1 ASN 145 HD21 0.02 0.30 -0.29 -0.04 7.03 7.02 2gpsA1 ASN 145 HD22 0.02 -0.06 -0.26 -0.04 7.74 7.40 2gpsA1 ARG 146 H 0.02 0.23 -0.66 -0.55 8.46 7.50 2gpsA1 ARG 146 HA 0.06 0.01 0.54 -0.75 4.34 4.20 2gpsA1 ARG 146 HB2 0.04 0.19 0.12 -0.04 1.90 2.21 2gpsA1 ARG 146 HB3 0.04 0.14 0.07 -0.04 1.80 2.01 2gpsA1 ARG 146 HG2 0.09 -0.02 -0.01 -0.04 1.67 1.69 2gpsA1 ARG 146 HG3 0.10 -0.08 0.04 -0.04 1.67 1.69 2gpsA1 ARG 146 HD2 0.04 0.04 0.00 -0.04 3.22 3.26 2gpsA1 ARG 146 HD3 0.05 -0.06 -0.01 -0.04 3.22 3.16 2gpsA1 ALA 147 H 0.01 0.33 0.02 -0.55 8.40 8.21 2gpsA1 ALA 147 HA 0.01 0.02 0.39 -0.75 4.34 4.00 2gpsA1 ALA 147 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2gpsA1 ILE 148 H -0.01 0.70 -0.19 -0.55 8.25 8.20 2gpsA1 ILE 148 HA -0.02 0.10 0.40 -0.75 4.18 3.91 2gpsA1 ILE 148 HB -0.02 -0.04 0.06 -0.04 1.89 1.85 2gpsA1 ILE 148 HG12 0.01 0.05 -0.01 -0.04 1.49 1.49 2gpsA1 ILE 148 HG13 0.00 0.11 0.05 -0.04 1.21 1.33 2gpsA1 ILE 148 HG23 -0.00 0.00 -0.20 -0.04 0.93 0.69 2gpsA1 ILE 148 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 2gpsA1 ALA 149 H -0.08 0.37 -0.14 -0.55 8.40 8.00 2gpsA1 ALA 149 HA -0.25 0.04 0.24 -0.75 4.34 3.62 2gpsA1 ALA 149 HB3 -0.49 0.01 0.00 -0.04 1.41 0.89 2gpsA1 LYS 150 H -0.11 0.55 -0.31 -0.55 8.42 7.99 2gpsA1 LYS 150 HA -0.07 -0.07 0.40 -0.75 4.32 3.83 2gpsA1 LYS 150 HB2 0.05 -0.10 0.07 -0.04 1.87 1.85 2gpsA1 LYS 150 HB3 -0.00 0.20 0.06 -0.04 1.79 2.01 2gpsA1 LYS 150 HG2 0.01 0.07 -0.23 -0.04 1.46 1.28 2gpsA1 LYS 150 HG3 0.05 -0.07 0.05 -0.04 1.46 1.44 2gpsA1 LYS 150 HD2 0.04 -0.07 -0.02 -0.04 1.69 1.60 2gpsA1 LYS 150 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 2gpsA1 LYS 150 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 2gpsA1 LYS 150 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 2gpsA1 ARG 151 H -0.06 0.44 -0.42 -0.55 8.46 7.87 2gpsA1 ARG 151 HA -0.01 0.04 0.43 -0.75 4.34 4.04 2gpsA1 ARG 151 HB2 -0.01 0.01 0.11 -0.04 1.90 1.97 2gpsA1 ARG 151 HB3 -0.01 0.12 0.15 -0.04 1.80 2.02 2gpsA1 ARG 151 HG2 0.01 0.02 0.06 -0.04 1.67 1.72 2gpsA1 ARG 151 HG3 0.01 -0.07 0.05 -0.04 1.67 1.61 2gpsA1 ARG 151 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 2gpsA1 ARG 151 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 2gpsA1 ILE 152 H -0.08 0.28 -0.27 -0.55 8.25 7.63 2gpsA1 ILE 152 HA 0.01 0.08 0.63 -0.75 4.18 4.14 2gpsA1 ILE 152 HB -0.11 0.03 -0.07 -0.04 1.89 1.70 2gpsA1 ILE 152 HG12 0.01 -0.05 -0.25 -0.04 1.49 1.16 2gpsA1 ILE 152 HG13 -0.02 0.08 -0.24 -0.04 1.21 0.99 2gpsA1 ILE 152 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.75 2gpsA1 ILE 152 HD13 -0.02 -0.06 -0.47 -0.04 0.88 0.29 2gpsA1 GLY 153 H -0.09 0.14 -0.36 -0.55 8.43 7.58 2gpsA1 GLY 153 HA2 0.01 -0.12 0.36 -0.51 4.01 3.75 2gpsA1 GLY 153 HA3 0.02 0.13 0.61 -0.51 4.01 4.27 2gpsA1 TYR 154 H 0.15 -0.03 0.05 -0.55 8.29 7.91 2gpsA1 TYR 154 HA 0.02 -0.03 0.18 -0.75 4.56 3.97 2gpsA1 TYR 154 HB2 0.01 0.00 0.01 -0.04 3.06 3.04 2gpsA1 TYR 154 HB3 0.01 0.02 -0.10 -0.04 2.98 2.88 2gpsA1 TYR 154 HD2 0.00 0.14 -0.07 -0.04 7.15 7.18 2gpsA1 TYR 154 HE2 -0.00 0.03 -0.15 -0.04 6.85 6.69 2gpsA1 PRO 155 HA 0.28 0.02 0.50 -0.51 4.44 4.74 2gpsA1 PRO 155 HB2 0.15 0.03 -0.01 -0.04 2.28 2.41 2gpsA1 PRO 155 HB3 0.12 -0.07 0.06 -0.04 2.02 2.09 2gpsA1 PRO 155 HG2 0.25 0.09 0.07 -0.04 2.03 2.40 2gpsA1 PRO 155 HG3 0.18 -0.03 0.06 -0.04 2.03 2.19 2gpsA1 PRO 155 HD2 0.09 0.17 0.44 -0.04 3.68 4.33 2gpsA1 PRO 155 HD3 0.10 0.02 0.09 -0.04 3.65 3.82 2gpsA1 VAL 156 H 0.13 0.44 0.36 -0.55 8.24 8.62 2gpsA1 VAL 156 HA 0.04 0.16 0.75 -0.75 4.13 4.33 2gpsA1 VAL 156 HB -0.05 0.04 -0.06 -0.04 2.12 2.01 2gpsA1 VAL 156 HG13 -0.21 0.01 -0.37 -0.04 0.97 0.36 2gpsA1 VAL 156 HG23 -0.00 -0.02 -0.14 -0.04 0.95 0.74 2gpsA1 ILE 157 H -0.03 0.58 0.21 -0.55 8.25 8.46 2gpsA1 ILE 157 HA -0.14 0.23 0.99 -0.75 4.18 4.51 2gpsA1 ILE 157 HB -0.12 -0.06 -0.24 -0.04 1.89 1.43 2gpsA1 ILE 157 HG12 -0.10 0.02 -0.40 -0.04 1.49 0.97 2gpsA1 ILE 157 HG13 -0.16 -0.02 -0.39 -0.04 1.21 0.60 2gpsA1 ILE 157 HG23 0.01 0.05 -0.14 -0.04 0.93 0.81 2gpsA1 ILE 157 HD13 -0.06 -0.00 -0.19 -0.04 0.88 0.59 2gpsA1 ILE 158 H -0.10 0.81 0.32 -0.55 8.25 8.73 2gpsA1 ILE 158 HA -0.15 0.21 0.91 -0.75 4.18 4.40 2gpsA1 ILE 158 HB -0.07 -0.03 0.10 -0.04 1.89 1.85 2gpsA1 ILE 158 HG12 -0.05 0.07 -0.04 -0.04 1.49 1.43 2gpsA1 ILE 158 HG13 -0.03 -0.07 -0.10 -0.04 1.21 0.97 2gpsA1 ILE 158 HG23 -0.05 0.01 -0.06 -0.04 0.93 0.78 2gpsA1 ILE 158 HD13 -0.04 -0.01 -0.20 -0.04 0.88 0.59 2gpsA1 LYS 159 H -0.33 0.78 0.38 -0.55 8.42 8.69 2gpsA1 LYS 159 HA -0.15 0.15 0.93 -0.75 4.32 4.49 2gpsA1 LYS 159 HB2 -1.27 -0.04 -0.06 -0.04 1.87 0.46 2gpsA1 LYS 159 HB3 -0.38 0.11 -0.14 -0.04 1.79 1.34 2gpsA1 LYS 159 HG2 -0.13 0.03 -0.21 -0.04 1.46 1.10 2gpsA1 LYS 159 HG3 -0.25 0.02 -0.49 -0.04 1.46 0.70 2gpsA1 LYS 159 HD2 -0.19 -0.03 -0.17 -0.04 1.69 1.26 2gpsA1 LYS 159 HD3 -0.00 0.02 -0.14 -0.04 1.68 1.52 2gpsA1 LYS 159 HE2 0.01 0.01 -0.14 -0.04 2.99 2.83 2gpsA1 LYS 159 HE3 -0.02 -0.01 -0.17 -0.04 2.99 2.74 2gpsA1 ALA 160 H -0.02 0.20 0.14 -0.55 8.40 8.17 2gpsA1 ALA 160 HA 0.07 0.16 0.63 -0.75 4.34 4.44 2gpsA1 ALA 160 HB3 0.05 0.01 0.02 -0.04 1.41 1.44 2gpsA1 SER 161 H 0.13 0.50 0.23 -0.55 8.46 8.78 2gpsA1 SER 161 HA 0.19 0.16 0.68 -0.75 4.49 4.77 2gpsA1 SER 161 HB2 0.08 0.01 0.03 -0.04 3.95 4.03 2gpsA1 SER 161 HB3 0.03 -0.01 0.01 -0.04 3.93 3.92 2gpsA1 GLY 162 H 0.11 0.12 -0.07 -0.55 8.43 8.05 2gpsA1 GLY 162 HA2 0.11 0.21 0.82 -0.51 4.01 4.63 2gpsA1 GLY 162 HA3 0.20 0.02 0.40 -0.51 4.01 4.12 2gpsA1 GLY 163 H 0.05 0.28 -0.42 -0.55 8.43 7.80 2gpsA1 GLY 163 HA2 -0.00 0.22 0.81 -0.51 4.01 4.53 2gpsA1 GLY 163 HA3 0.03 -0.02 0.19 -0.51 4.01 3.69 2gpsA1 GLY 164 H -0.01 0.14 0.11 -0.55 8.43 8.12 2gpsA1 GLY 164 HA2 -0.02 0.20 0.60 -0.51 4.01 4.28 2gpsA1 GLY 164 HA3 -0.04 0.05 0.16 -0.51 4.01 3.67 2gpsA1 MET 169 HA -0.07 0.29 0.44 -0.75 4.52 4.43 2gpsA1 MET 169 HB2 -0.02 -0.10 0.07 -0.04 2.15 2.06 2gpsA1 MET 169 HB3 -0.04 -0.01 0.08 -0.04 2.03 2.02 2gpsA1 MET 169 HG2 -0.06 0.00 -0.17 -0.04 2.63 2.36 2gpsA1 MET 169 HG3 -0.07 -0.06 -0.04 -0.04 2.56 2.35 2gpsA1 MET 169 HE3 0.03 0.00 -0.08 -0.04 2.10 2.01 2gpsA1 ARG 170 H -0.09 0.57 0.26 -0.55 8.46 8.64 2gpsA1 ARG 170 HA -0.10 0.15 0.91 -0.75 4.34 4.54 2gpsA1 ARG 170 HB2 -0.05 0.05 -0.23 -0.04 1.90 1.62 2gpsA1 ARG 170 HB3 -0.06 -0.12 -0.03 -0.04 1.80 1.54 2gpsA1 ARG 170 HG2 -0.07 0.09 0.00 -0.04 1.67 1.65 2gpsA1 ARG 170 HG3 -0.06 0.07 0.06 -0.04 1.67 1.70 2gpsA1 ARG 170 HD2 -0.03 -0.00 -0.09 -0.04 3.22 3.06 2gpsA1 ARG 170 HD3 -0.04 -0.09 -0.05 -0.04 3.22 3.00 2gpsA1 VAL 171 H -0.19 0.16 0.14 -0.55 8.24 7.80 2gpsA1 VAL 171 HA -0.27 0.24 0.96 -0.75 4.13 4.31 2gpsA1 VAL 171 HB -0.27 -0.03 0.09 -0.04 2.12 1.86 2gpsA1 VAL 171 HG13 -0.28 -0.01 -0.20 -0.04 0.97 0.45 2gpsA1 VAL 171 HG23 -0.97 0.01 -0.04 -0.04 0.95 -0.09 2gpsA1 VAL 172 H -0.06 0.88 0.38 -0.55 8.24 8.89 2gpsA1 VAL 172 HA -0.02 0.18 0.94 -0.75 4.13 4.47 2gpsA1 VAL 172 HB 0.13 -0.04 0.07 -0.04 2.12 2.24 2gpsA1 VAL 172 HG13 0.08 -0.11 -0.21 -0.04 0.97 0.69 2gpsA1 VAL 172 HG23 -0.00 0.04 -0.22 -0.04 0.95 0.74 2gpsA1 ARG 173 H -0.04 0.20 0.07 -0.55 8.46 8.14 2gpsA1 ARG 173 HA 0.05 0.19 0.87 -0.75 4.34 4.70 2gpsA1 ARG 173 HB2 -0.01 0.05 0.15 -0.04 1.90 2.06 2gpsA1 ARG 173 HB3 -0.01 0.03 -0.01 -0.04 1.80 1.77 2gpsA1 ARG 173 HG2 -0.07 -0.06 -0.04 -0.04 1.67 1.46 2gpsA1 ARG 173 HG3 -0.05 0.01 0.02 -0.04 1.67 1.61 2gpsA1 ARG 173 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.13 2gpsA1 ARG 173 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.19 2gpsA1 GLY 174 H -0.26 0.12 -0.34 -0.55 8.43 7.40 2gpsA1 GLY 174 HA2 -1.63 0.08 0.30 -0.51 4.01 2.25 2gpsA1 GLY 174 HA3 -0.46 0.17 0.51 -0.51 4.01 3.72 2gpsA1 ASP 175 H -0.55 0.25 0.11 -0.55 8.40 7.66 2gpsA1 ASP 175 HA 0.07 0.06 0.38 -0.75 4.63 4.37 2gpsA1 ASP 175 HB2 -0.07 -0.01 0.16 -0.04 2.71 2.76 2gpsA1 ASP 175 HB3 0.00 0.05 -0.03 -0.04 2.70 2.68 2gpsA1 ALA 176 H -0.11 0.13 -0.13 -0.55 8.40 7.74 2gpsA1 ALA 176 HA -0.03 0.06 0.35 -0.75 4.34 3.95 2gpsA1 ALA 176 HB3 -0.06 0.03 0.02 -0.04 1.41 1.36 2gpsA1 GLU 177 H -0.09 0.46 -0.50 -0.55 8.60 7.93 2gpsA1 GLU 177 HA -0.02 0.22 1.06 -0.75 4.29 4.79 2gpsA1 GLU 177 HB2 -0.03 0.00 0.15 -0.04 2.09 2.17 2gpsA1 GLU 177 HB3 -0.04 0.01 -0.14 -0.04 1.99 1.78 2gpsA1 GLU 177 HG2 -0.08 0.12 -0.01 -0.04 2.34 2.34 2gpsA1 GLU 177 HG3 -0.03 0.00 0.01 -0.04 2.34 2.27 2gpsA1 LEU 178 H 0.01 0.63 0.04 -0.55 8.37 8.50 2gpsA1 LEU 178 HA 0.05 0.07 0.33 -0.75 4.35 4.05 2gpsA1 LEU 178 HB2 0.16 0.00 0.03 -0.04 1.64 1.79 2gpsA1 LEU 178 HB3 0.07 0.02 0.10 -0.04 1.64 1.79 2gpsA1 LEU 178 HG 0.05 -0.04 -0.26 -0.04 1.64 1.36 2gpsA1 LEU 178 HD13 0.14 -0.00 -0.08 -0.04 0.93 0.94 2gpsA1 LEU 178 HD23 0.08 0.05 -0.28 -0.04 0.89 0.70 2gpsA1 ALA 179 H 0.02 0.20 -0.02 -0.55 8.40 8.04 2gpsA1 ALA 179 HA 0.01 0.08 0.36 -0.75 4.34 4.04 2gpsA1 ALA 179 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2gpsA1 GLN 180 H 0.00 0.13 -0.16 -0.55 8.47 7.89 2gpsA1 GLN 180 HA -0.00 0.06 0.29 -0.75 4.36 3.95 2gpsA1 GLN 180 HB2 -0.01 0.04 -0.03 -0.04 2.15 2.11 2gpsA1 GLN 180 HB3 -0.01 0.02 0.07 -0.04 2.02 2.07 2gpsA1 GLN 180 HG2 -0.01 0.04 -0.04 -0.04 2.40 2.35 2gpsA1 GLN 180 HG3 -0.01 0.05 0.03 -0.04 2.39 2.41 2gpsA1 GLN 180 HE21 -0.01 0.06 0.09 -0.04 6.97 7.07 2gpsA1 GLN 180 HE22 -0.01 -0.01 0.05 -0.04 7.69 7.68 2gpsA1 SER 181 H -0.00 0.30 -0.39 -0.55 8.46 7.82 2gpsA1 SER 181 HA -0.02 0.02 0.33 -0.75 4.49 4.07 2gpsA1 SER 181 HB2 -0.00 0.05 0.16 -0.04 3.95 4.12 2gpsA1 SER 181 HB3 -0.02 -0.00 -0.08 -0.04 3.93 3.78 2gpsA1 ILE 182 H 0.00 0.62 0.05 -0.55 8.25 8.37 2gpsA1 ILE 182 HA -0.01 -0.01 0.40 -0.75 4.18 3.81 2gpsA1 ILE 182 HB 0.01 0.14 0.16 -0.04 1.89 2.15 2gpsA1 ILE 182 HG12 -0.00 -0.03 0.01 -0.04 1.49 1.42 2gpsA1 ILE 182 HG13 0.01 0.13 0.09 -0.04 1.21 1.39 2gpsA1 ILE 182 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.73 2gpsA1 ILE 182 HD13 0.02 -0.03 -0.11 -0.04 0.88 0.72 2gpsA1 SER 183 H -0.00 0.45 -0.52 -0.55 8.46 7.84 2gpsA1 SER 183 HA 0.00 -0.02 0.44 -0.75 4.49 4.16 2gpsA1 SER 183 HB2 0.00 0.06 0.08 -0.04 3.95 4.05 2gpsA1 SER 183 HB3 -0.00 0.32 0.22 -0.04 3.93 4.43 2gpsA1 MET 184 H -0.01 0.54 0.22 -0.55 8.47 8.68 2gpsA1 MET 184 HA -0.01 -0.03 0.41 -0.75 4.52 4.14 2gpsA1 MET 184 HB2 -0.02 0.06 0.15 -0.04 2.15 2.30 2gpsA1 MET 184 HB3 -0.01 -0.03 0.02 -0.04 2.03 1.96 2gpsA1 MET 184 HG2 -0.01 -0.05 0.02 -0.04 2.63 2.55 2gpsA1 MET 184 HG3 -0.01 0.16 -0.10 -0.04 2.56 2.57 2gpsA1 MET 184 HE3 -0.01 -0.02 -0.03 -0.04 2.10 2.00 2gpsA1 THR 185 H -0.01 0.71 -0.25 -0.55 8.28 8.18 2gpsA1 THR 185 HA -0.02 0.06 0.45 -0.75 4.39 4.14 2gpsA1 THR 185 HB -0.02 0.08 -0.07 -0.04 4.32 4.27 2gpsA1 THR 185 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.96 2gpsA1 ARG 186 H -0.00 0.39 -0.13 -0.55 8.46 8.17 2gpsA1 ARG 186 HA 0.01 0.12 0.39 -0.75 4.34 4.11 2gpsA1 ARG 186 HB2 0.01 0.08 0.27 -0.04 1.90 2.21 2gpsA1 ARG 186 HB3 0.01 -0.08 0.04 -0.04 1.80 1.73 2gpsA1 ARG 186 HG2 0.02 0.21 0.11 -0.04 1.67 1.97 2gpsA1 ARG 186 HG3 0.01 0.18 0.08 -0.04 1.67 1.91 2gpsA1 ARG 186 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 2gpsA1 ARG 186 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.13 2gpsA1 ALA 187 H 0.00 0.55 -0.01 -0.55 8.40 8.40 2gpsA1 ALA 187 HA 0.01 -0.04 0.41 -0.75 4.34 3.96 2gpsA1 ALA 187 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 2gpsA1 GLU 188 H 0.00 0.45 -0.23 -0.55 8.60 8.28 2gpsA1 GLU 188 HA 0.01 -0.04 0.32 -0.75 4.29 3.82 2gpsA1 GLU 188 HB2 -0.00 0.13 0.15 -0.04 2.09 2.33 2gpsA1 GLU 188 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 2gpsA1 GLU 188 HG2 -0.00 0.06 0.11 -0.04 2.34 2.47 2gpsA1 GLU 188 HG3 -0.01 0.01 0.03 -0.04 2.34 2.32 2gpsA1 ALA 189 H 0.02 0.57 -0.27 -0.55 8.40 8.17 2gpsA1 ALA 189 HA 0.04 -0.08 0.54 -0.75 4.34 4.09 2gpsA1 ALA 189 HB3 0.04 0.01 0.05 -0.04 1.41 1.46 2gpsA1 LYS 190 H 0.02 0.84 0.06 -0.55 8.42 8.79 2gpsA1 LYS 190 HA 0.03 -0.08 -0.13 -0.75 4.32 3.38 2gpsA1 LYS 190 HB2 0.02 0.01 -0.02 -0.04 1.87 1.84 2gpsA1 LYS 190 HB3 0.02 0.04 0.10 -0.04 1.79 1.91 2gpsA1 LYS 190 HG2 0.01 0.01 -0.24 -0.04 1.46 1.21 2gpsA1 LYS 190 HG3 0.01 -0.06 -0.10 -0.04 1.46 1.27 2gpsA1 LYS 190 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 2gpsA1 LYS 190 HD3 0.01 0.01 -0.06 -0.04 1.68 1.59 2gpsA1 LYS 190 HE2 0.01 0.02 -0.07 -0.04 2.99 2.90 2gpsA1 LYS 190 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 2gpsA1 ALA 191 H 0.02 0.41 -0.15 -0.55 8.40 8.14 2gpsA1 ALA 191 HA 0.03 0.00 0.48 -0.75 4.34 4.09 2gpsA1 ALA 191 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 2gpsA1 ALA 192 H 0.05 0.34 -0.23 -0.55 8.40 8.01 2gpsA1 ALA 192 HA 0.06 -0.06 0.26 -0.75 4.34 3.85 2gpsA1 ALA 192 HB3 0.05 0.03 0.20 -0.04 1.41 1.65 2gpsA1 PHE 193 H 0.17 0.29 0.05 -0.55 8.34 8.30 2gpsA1 PHE 193 HA 0.01 0.17 0.79 -0.75 4.62 4.84 2gpsA1 PHE 193 HB2 0.01 0.15 0.10 -0.04 3.15 3.38 2gpsA1 PHE 193 HB3 0.01 -0.11 0.32 -0.04 3.06 3.24 2gpsA1 PHE 193 HD2 0.01 0.07 0.17 -0.04 7.28 7.49 2gpsA1 PHE 193 HE2 0.01 -0.03 0.04 -0.04 7.38 7.35 2gpsA1 PHE 193 HZ 0.01 -0.05 0.02 -0.04 7.32 7.26 2gpsA1 SER 194 H 0.07 0.44 -0.25 -0.55 8.46 8.17 2gpsA1 SER 194 HA -0.00 0.14 0.38 -0.75 4.49 4.26 2gpsA1 SER 194 HB2 -0.12 -0.04 -0.26 -0.04 3.95 3.49 2gpsA1 SER 194 HB3 -0.12 0.09 -0.04 -0.04 3.93 3.82 2gpsA1 ASN 195 H 0.07 0.06 -0.92 -0.55 8.53 7.19 2gpsA1 ASN 195 HA 0.02 0.08 0.96 -0.75 4.76 5.06 2gpsA1 ASN 195 HB2 0.04 0.10 0.02 -0.04 2.88 3.00 2gpsA1 ASN 195 HB3 0.09 -0.01 0.06 -0.04 2.79 2.89 2gpsA1 ASN 195 HD21 0.03 -0.04 0.04 -0.04 7.03 7.02 2gpsA1 ASN 195 HD22 0.02 0.10 0.04 -0.04 7.74 7.86 2gpsA1 ASP 196 H 0.02 0.15 0.17 -0.55 8.40 8.19 2gpsA1 ASP 196 HA 0.03 0.13 0.44 -0.75 4.63 4.48 2gpsA1 ASP 196 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 2gpsA1 ASP 196 HB3 0.02 -0.03 0.08 -0.04 2.70 2.72 2gpsA1 MET 197 H 0.04 -0.00 -0.12 -0.55 8.47 7.83 2gpsA1 MET 197 HA 0.04 0.07 0.29 -0.75 4.52 4.16 2gpsA1 MET 197 HB2 0.03 0.01 0.08 -0.04 2.15 2.23 2gpsA1 MET 197 HB3 0.04 -0.04 0.10 -0.04 2.03 2.10 2gpsA1 MET 197 HG2 0.08 -0.03 -0.34 -0.04 2.63 2.30 2gpsA1 MET 197 HG3 0.06 0.03 0.00 -0.04 2.56 2.60 2gpsA1 MET 197 HE3 0.02 0.00 -0.00 -0.04 2.10 2.08 2gpsA1 VAL 198 H 0.07 0.22 0.30 -0.55 8.24 8.28 2gpsA1 VAL 198 HA 0.15 0.12 0.94 -0.75 4.13 4.59 2gpsA1 VAL 198 HB -0.01 0.07 -0.15 -0.04 2.12 1.99 2gpsA1 VAL 198 HG13 0.03 0.03 -0.36 -0.04 0.97 0.63 2gpsA1 VAL 198 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 2gpsA1 TYR 199 H -0.02 0.82 0.37 -0.55 8.29 8.91 2gpsA1 TYR 199 HA 0.01 0.11 0.81 -0.75 4.56 4.74 2gpsA1 TYR 199 HB2 0.01 -0.01 0.06 -0.04 3.06 3.08 2gpsA1 TYR 199 HB3 0.01 -0.04 -0.24 -0.04 2.98 2.67 2gpsA1 TYR 199 HD2 0.02 -0.04 -0.14 -0.04 7.15 6.95 2gpsA1 TYR 199 HE2 0.02 0.12 -0.25 -0.04 6.85 6.69 2gpsA1 MET 200 H 0.13 0.17 0.22 -0.55 8.47 8.45 2gpsA1 MET 200 HA -0.19 0.41 1.03 -0.75 4.52 5.01 2gpsA1 MET 200 HB2 -0.06 0.02 0.00 -0.04 2.15 2.08 2gpsA1 MET 200 HB3 -0.04 -0.04 -0.17 -0.04 2.03 1.74 2gpsA1 MET 200 HG2 0.00 -0.03 -0.06 -0.04 2.63 2.50 2gpsA1 MET 200 HG3 0.00 -0.01 -0.29 -0.04 2.56 2.22 2gpsA1 MET 200 HE3 -0.02 0.02 -0.03 -0.04 2.10 2.03 2gpsA1 GLU 201 H -0.06 0.48 0.31 -0.55 8.60 8.78 2gpsA1 GLU 201 HA 0.04 0.04 0.45 -0.75 4.29 4.06 2gpsA1 GLU 201 HB2 0.08 0.29 0.19 -0.04 2.09 2.60 2gpsA1 GLU 201 HB3 0.13 -0.07 0.02 -0.04 1.99 2.03 2gpsA1 GLU 201 HG2 -0.02 -0.08 -0.11 -0.04 2.34 2.09 2gpsA1 GLU 201 HG3 0.03 0.24 -0.26 -0.04 2.34 2.31 2gpsA1 LYS 202 H 0.03 0.54 0.19 -0.55 8.42 8.63 2gpsA1 LYS 202 HA 0.01 0.05 0.48 -0.75 4.32 4.11 2gpsA1 LYS 202 HB2 0.03 0.01 0.17 -0.04 1.87 2.04 2gpsA1 LYS 202 HB3 -0.05 -0.09 0.05 -0.04 1.79 1.66 2gpsA1 LYS 202 HG2 -0.02 -0.00 -0.03 -0.04 1.46 1.37 2gpsA1 LYS 202 HG3 0.01 0.31 0.07 -0.04 1.46 1.82 2gpsA1 LYS 202 HD2 0.11 -0.00 0.07 -0.04 1.69 1.82 2gpsA1 LYS 202 HD3 -0.08 -0.15 -0.08 -0.04 1.68 1.33 2gpsA1 LYS 202 HE2 0.06 0.19 0.10 -0.04 2.99 3.29 2gpsA1 LYS 202 HE3 0.09 -0.13 -0.01 -0.04 2.99 2.90 2gpsA1 TYR 203 H 0.11 0.58 0.17 -0.55 8.29 8.61 2gpsA1 TYR 203 HA -0.06 0.12 0.74 -0.75 4.56 4.61 2gpsA1 TYR 203 HB2 -0.02 -0.08 -0.37 -0.04 3.06 2.54 2gpsA1 TYR 203 HB3 -0.01 0.03 -0.16 -0.04 2.98 2.79 2gpsA1 TYR 203 HD2 -0.02 0.01 -0.14 -0.04 7.15 6.96 2gpsA1 TYR 203 HE2 -0.01 -0.00 -0.10 -0.04 6.85 6.70 2gpsA1 LEU 204 H -0.24 0.24 0.01 -0.55 8.37 7.83 2gpsA1 LEU 204 HA -0.29 0.12 0.73 -0.75 4.35 4.16 2gpsA1 LEU 204 HB2 -0.22 0.02 0.10 -0.04 1.64 1.50 2gpsA1 LEU 204 HB3 -0.25 -0.07 -0.06 -0.04 1.64 1.22 2gpsA1 LEU 204 HG -0.31 0.08 -0.15 -0.04 1.64 1.21 2gpsA1 LEU 204 HD13 -0.41 -0.01 -0.09 -0.04 0.93 0.38 2gpsA1 LEU 204 HD23 -0.73 0.04 -0.25 -0.04 0.89 -0.10 2gpsA1 GLU 205 H -0.32 0.21 -0.02 -0.55 8.60 7.93 2gpsA1 GLU 205 HA -0.67 0.11 0.38 -0.75 4.29 3.36 2gpsA1 GLU 205 HB2 -0.15 0.04 0.00 -0.04 2.09 1.95 2gpsA1 GLU 205 HB3 -0.09 -0.05 0.09 -0.04 1.99 1.89 2gpsA1 GLU 205 HG2 0.00 0.00 -0.19 -0.04 2.34 2.12 2gpsA1 GLU 205 HG3 0.08 0.01 -0.01 -0.04 2.34 2.37 2gpsA1 ASN 206 H -0.10 0.07 -0.06 -0.55 8.53 7.88 2gpsA1 ASN 206 HA 0.03 0.26 0.95 -0.75 4.76 5.25 2gpsA1 ASN 206 HB2 -0.02 -0.03 0.17 -0.04 2.88 2.96 2gpsA1 ASN 206 HB3 0.01 -0.02 0.14 -0.04 2.79 2.89 2gpsA1 ASN 206 HD21 0.03 0.02 -0.06 -0.04 7.03 6.98 2gpsA1 ASN 206 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.70 2gpsA1 PRO 207 HA -0.10 0.19 0.43 -0.51 4.44 4.45 2gpsA1 PRO 207 HB2 -0.04 -0.01 -0.08 -0.04 2.28 2.11 2gpsA1 PRO 207 HB3 -0.11 0.00 -0.11 -0.04 2.02 1.76 2gpsA1 PRO 207 HG2 -0.13 -0.06 -0.10 -0.04 2.03 1.70 2gpsA1 PRO 207 HG3 -0.09 0.16 -0.09 -0.04 2.03 1.97 2gpsA1 PRO 207 HD2 -0.12 0.10 -0.06 -0.04 3.68 3.56 2gpsA1 PRO 207 HD3 -0.10 0.20 -0.87 -0.04 3.65 2.84 2gpsA1 ARG 208 H 0.03 0.37 0.29 -0.55 8.46 8.59 2gpsA1 ARG 208 HA 0.04 0.08 1.00 -0.75 4.34 4.70 2gpsA1 ARG 208 HB2 0.18 0.09 0.13 -0.04 1.90 2.26 2gpsA1 ARG 208 HB3 0.15 -0.03 -0.08 -0.04 1.80 1.80 2gpsA1 ARG 208 HG2 0.05 0.20 -0.03 -0.04 1.67 1.85 2gpsA1 ARG 208 HG3 0.02 -0.02 -0.32 -0.04 1.67 1.30 2gpsA1 ARG 208 HD2 0.04 0.30 -0.20 -0.04 3.22 3.32 2gpsA1 ARG 208 HD3 0.07 -0.02 -0.04 -0.04 3.22 3.18 2gpsA1 HIS 209 H 0.17 0.12 0.06 -0.55 8.41 8.21 2gpsA1 HIS 209 HA 0.11 0.38 0.87 -0.75 4.63 5.24 2gpsA1 HIS 209 HB2 0.03 0.03 0.07 -0.04 3.26 3.35 2gpsA1 HIS 209 HB3 0.04 -0.07 -0.19 -0.04 3.20 2.94 2gpsA1 HIS 209 HD2 0.08 -0.12 -0.52 -0.04 6.97 6.37 2gpsA1 HIS 209 HE1 -0.00 -0.03 -0.06 -0.04 7.75 7.61 2gpsA1 VAL 210 H 0.18 0.56 0.21 -0.55 8.24 8.64 2gpsA1 VAL 210 HA 0.20 0.29 1.00 -0.75 4.13 4.87 2gpsA1 VAL 210 HB 0.28 0.01 -0.07 -0.04 2.12 2.30 2gpsA1 VAL 210 HG13 0.08 -0.01 -0.21 -0.04 0.97 0.80 2gpsA1 VAL 210 HG23 0.07 -0.01 -0.24 -0.04 0.95 0.72 2gpsA1 GLU 211 H 0.17 0.53 0.35 -0.55 8.60 9.10 2gpsA1 GLU 211 HA 0.34 0.27 1.08 -0.75 4.29 5.23 2gpsA1 GLU 211 HB2 0.19 0.06 -0.10 -0.04 2.09 2.20 2gpsA1 GLU 211 HB3 0.27 -0.03 -0.11 -0.04 1.99 2.08 2gpsA1 GLU 211 HG2 0.20 0.07 -0.02 -0.04 2.34 2.55 2gpsA1 GLU 211 HG3 0.14 -0.06 -0.13 -0.04 2.34 2.24 2gpsA1 ILE 212 H 0.34 0.67 0.33 -0.55 8.25 9.04 2gpsA1 ILE 212 HA 0.11 0.13 1.06 -0.75 4.18 4.72 2gpsA1 ILE 212 HB 0.16 -0.02 0.08 -0.04 1.89 2.07 2gpsA1 ILE 212 HG12 -0.12 0.03 -0.17 -0.04 1.49 1.19 2gpsA1 ILE 212 HG13 -0.06 -0.09 -0.25 -0.04 1.21 0.76 2gpsA1 ILE 212 HG23 0.05 0.13 -0.09 -0.04 0.93 0.98 2gpsA1 ILE 212 HD13 -0.51 0.01 -0.22 -0.04 0.88 0.11 2gpsA1 GLN 213 H 0.12 0.28 0.12 -0.55 8.47 8.44 2gpsA1 GLN 213 HA 0.14 0.15 0.71 -0.75 4.36 4.60 2gpsA1 GLN 213 HB2 0.11 -0.07 -0.01 -0.04 2.15 2.14 2gpsA1 GLN 213 HB3 0.10 0.10 0.12 -0.04 2.02 2.30 2gpsA1 GLN 213 HG2 0.10 -0.04 -0.07 -0.04 2.40 2.35 2gpsA1 GLN 213 HG3 0.10 0.06 -0.26 -0.04 2.39 2.25 2gpsA1 GLN 213 HE21 0.09 -0.17 -0.00 -0.04 6.97 6.85 2gpsA1 GLN 213 HE22 0.12 -0.02 -0.04 -0.04 7.69 7.72 2gpsA1 VAL 214 H 0.18 0.65 0.41 -0.55 8.24 8.93 2gpsA1 VAL 214 HA 0.17 0.29 1.02 -0.75 4.13 4.86 2gpsA1 VAL 214 HB 0.24 0.01 -0.06 -0.04 2.12 2.28 2gpsA1 VAL 214 HG13 0.33 0.00 -0.29 -0.04 0.97 0.97 2gpsA1 VAL 214 HG23 0.24 0.09 -0.18 -0.04 0.95 1.05 2gpsA1 LEU 215 H 0.13 0.49 0.28 -0.55 8.37 8.72 2gpsA1 LEU 215 HA 0.14 0.34 0.57 -0.75 4.35 4.65 2gpsA1 LEU 215 HB2 0.06 -0.07 0.06 -0.04 1.64 1.65 2gpsA1 LEU 215 HB3 0.05 0.01 -0.10 -0.04 1.64 1.56 2gpsA1 LEU 215 HG 0.07 -0.00 -0.32 -0.04 1.64 1.35 2gpsA1 LEU 215 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.75 2gpsA1 LEU 215 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 2gpsA1 ALA 216 H 0.09 0.66 0.19 -0.55 8.40 8.79 2gpsA1 ALA 216 HA 0.07 0.32 1.05 -0.75 4.34 5.03 2gpsA1 ALA 216 HB3 0.18 -0.02 -0.18 -0.04 1.41 1.35 2gpsA1 ASP 217 H 0.02 0.43 0.28 -0.55 8.40 8.58 2gpsA1 ASP 217 HA -0.02 0.14 0.48 -0.75 4.63 4.47 2gpsA1 ASP 217 HB2 -0.00 0.21 0.18 -0.04 2.71 3.06 2gpsA1 ASP 217 HB3 0.00 -0.20 0.25 -0.04 2.70 2.71 2gpsA1 GLY 218 H -0.00 0.32 -0.34 -0.55 8.43 7.87 2gpsA1 GLY 218 HA2 0.00 0.14 0.14 -0.51 4.01 3.79 2gpsA1 GLY 218 HA3 -0.02 0.12 0.47 -0.51 4.01 4.07 2gpsA1 GLN 219 H 0.01 -0.12 -0.53 -0.55 8.47 7.29 2gpsA1 GLN 219 HA 0.00 0.27 0.64 -0.75 4.36 4.52 2gpsA1 GLN 219 HB2 0.00 -0.13 -0.02 -0.04 2.15 1.96 2gpsA1 GLN 219 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2gpsA1 GLN 219 HG2 -0.00 0.02 -0.11 -0.04 2.40 2.27 2gpsA1 GLN 219 HG3 -0.00 0.27 -0.16 -0.04 2.39 2.46 2gpsA1 GLN 219 HE21 -0.00 0.17 -0.56 -0.04 6.97 6.54 2gpsA1 GLN 219 HE22 -0.01 0.11 -0.16 -0.04 7.69 7.59 2gpsA1 GLY 220 H 0.02 0.04 -0.19 -0.55 8.43 7.75 2gpsA1 GLY 220 HA2 0.02 0.06 0.24 -0.51 4.01 3.82 2gpsA1 GLY 220 HA3 0.01 0.24 0.80 -0.51 4.01 4.55 2gpsA1 ASN 221 H 0.02 -0.06 -0.05 -0.55 8.53 7.90 2gpsA1 ASN 221 HA 0.02 0.27 1.11 -0.75 4.76 5.41 2gpsA1 ASN 221 HB2 0.01 -0.09 0.04 -0.04 2.88 2.80 2gpsA1 ASN 221 HB3 0.01 0.04 -0.02 -0.04 2.79 2.79 2gpsA1 ASN 221 HD21 0.00 0.00 -0.06 -0.04 7.03 6.93 2gpsA1 ASN 221 HD22 0.00 0.08 -0.06 -0.04 7.74 7.71 2gpsA1 ALA 222 H 0.03 0.30 0.19 -0.55 8.40 8.38 2gpsA1 ALA 222 HA 0.07 0.40 0.90 -0.75 4.34 4.95 2gpsA1 ALA 222 HB3 0.10 -0.01 -0.02 -0.04 1.41 1.45 2gpsA1 ILE 223 H 0.06 0.42 0.28 -0.55 8.25 8.45 2gpsA1 ILE 223 HA -0.03 0.14 0.92 -0.75 4.18 4.46 2gpsA1 ILE 223 HB -0.14 0.07 -0.04 -0.04 1.89 1.74 2gpsA1 ILE 223 HG12 0.01 0.02 -0.06 -0.04 1.49 1.42 2gpsA1 ILE 223 HG13 0.01 -0.04 -0.14 -0.04 1.21 1.00 2gpsA1 ILE 223 HG23 -0.04 -0.03 -0.25 -0.04 0.93 0.57 2gpsA1 ILE 223 HD13 -0.02 0.00 -0.27 -0.04 0.88 0.54 2gpsA1 TYR 224 H -0.35 0.14 0.14 -0.55 8.29 7.67 2gpsA1 TYR 224 HA 0.04 0.29 0.96 -0.75 4.56 5.10 2gpsA1 TYR 224 HB2 -0.02 0.08 0.01 -0.04 3.06 3.09 2gpsA1 TYR 224 HB3 -0.04 0.05 0.00 -0.04 2.98 2.95 2gpsA1 TYR 224 HD2 -0.04 0.02 -0.16 -0.04 7.15 6.92 2gpsA1 TYR 224 HE2 -0.04 0.02 -0.07 -0.04 6.85 6.71 2gpsA1 LEU 225 H 0.14 0.68 0.15 -0.55 8.37 8.80 2gpsA1 LEU 225 HA -0.00 0.14 0.75 -0.75 4.35 4.49 2gpsA1 LEU 225 HB2 0.07 -0.04 0.08 -0.04 1.64 1.71 2gpsA1 LEU 225 HB3 0.04 -0.00 -0.06 -0.04 1.64 1.57 2gpsA1 LEU 225 HG 0.03 -0.08 -0.67 -0.04 1.64 0.87 2gpsA1 LEU 225 HD13 0.07 0.00 -0.35 -0.04 0.93 0.61 2gpsA1 LEU 225 HD23 0.01 0.00 -0.25 -0.04 0.89 0.61 2gpsA1 ALA 226 H 0.11 0.18 -0.14 -0.55 8.40 8.01 2gpsA1 ALA 226 HA 0.10 0.02 0.25 -0.75 4.34 3.95 2gpsA1 ALA 226 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 2gpsA1 GLU 227 H 0.02 0.25 0.30 -0.55 8.60 8.62 2gpsA1 GLU 227 HA 0.05 0.16 0.83 -0.75 4.29 4.57 2gpsA1 GLU 227 HB2 -0.01 0.06 -0.06 -0.04 2.09 2.03 2gpsA1 GLU 227 HB3 -0.06 0.02 -0.31 -0.04 1.99 1.59 2gpsA1 GLU 227 HG2 -0.00 -0.06 -0.40 -0.04 2.34 1.83 2gpsA1 GLU 227 HG3 -0.05 0.06 -0.16 -0.04 2.34 2.15 2gpsA1 ARG 228 H 0.07 0.70 0.40 -0.55 8.46 9.08 2gpsA1 ARG 228 HA 0.02 0.20 1.11 -0.75 4.34 4.92 2gpsA1 ARG 228 HB2 0.06 -0.09 -0.04 -0.04 1.90 1.80 2gpsA1 ARG 228 HB3 0.02 0.16 -0.05 -0.04 1.80 1.89 2gpsA1 ARG 228 HG2 0.01 0.07 -0.26 -0.04 1.67 1.45 2gpsA1 ARG 228 HG3 0.05 -0.07 -0.33 -0.04 1.67 1.28 2gpsA1 ARG 228 HD2 0.02 0.01 -0.22 -0.04 3.22 2.99 2gpsA1 ARG 228 HD3 0.03 -0.01 -0.22 -0.04 3.22 2.98 2gpsA1 ASP 229 H 0.04 0.59 0.24 -0.55 8.40 8.73 2gpsA1 ASP 229 HA 0.12 0.29 1.11 -0.75 4.63 5.40 2gpsA1 ASP 229 HB2 0.07 -0.04 0.11 -0.04 2.71 2.81 2gpsA1 ASP 229 HB3 0.08 -0.05 0.24 -0.04 2.70 2.92 2gpsA1 CYS 230 H 0.13 0.75 0.19 -0.55 8.50 9.01 2gpsA1 CYS 230 HA -0.02 0.27 1.00 -0.75 4.58 5.07 2gpsA1 CYS 230 HB2 -0.47 0.03 0.11 -0.04 2.97 2.59 2gpsA1 CYS 230 HB3 -0.22 -0.01 0.14 -0.04 2.97 2.85 2gpsA1 SER 231 H 0.05 0.11 -0.09 -0.55 8.46 7.98 2gpsA1 SER 231 HA 0.03 0.14 0.71 -0.75 4.49 4.62 2gpsA1 SER 231 HB2 0.05 0.03 -0.08 -0.04 3.95 3.91 2gpsA1 SER 231 HB3 0.03 -0.02 -0.41 -0.04 3.93 3.50 2gpsA1 MET 232 H 0.02 0.06 -0.03 -0.55 8.47 7.97 2gpsA1 MET 232 HA 0.01 0.04 0.54 -0.75 4.52 4.36 2gpsA1 MET 232 HB2 -0.05 -0.07 0.24 -0.04 2.15 2.23 2gpsA1 MET 232 HB3 -0.07 0.02 0.03 -0.04 2.03 1.97 2gpsA1 MET 232 HG2 0.02 -0.03 0.02 -0.04 2.63 2.59 2gpsA1 MET 232 HG3 -0.24 0.02 0.01 -0.04 2.56 2.31 2gpsA1 MET 232 HE3 -0.02 -0.00 -0.05 -0.04 2.10 1.99 2gpsA1 GLN 233 H -0.02 0.22 0.27 -0.55 8.47 8.40 2gpsA1 GLN 233 HA -0.07 0.15 0.86 -0.75 4.36 4.55 2gpsA1 GLN 233 HB2 -0.05 0.12 0.01 -0.04 2.15 2.19 2gpsA1 GLN 233 HB3 -0.07 0.08 -0.37 -0.04 2.02 1.62 2gpsA1 GLN 233 HG2 -0.08 -0.13 -0.28 -0.04 2.40 1.86 2gpsA1 GLN 233 HG3 -0.06 -0.13 -0.90 -0.04 2.39 1.27 2gpsA1 GLN 233 HE21 0.08 -0.13 0.05 -0.04 6.97 6.93 2gpsA1 GLN 233 HE22 -0.11 0.60 0.30 -0.04 7.69 8.44 2gpsA1 ARG 234 H -0.10 0.43 -0.02 -0.55 8.46 8.21 2gpsA1 ARG 234 HA -0.17 0.09 0.55 -0.75 4.34 4.05 2gpsA1 ARG 234 HB2 -0.20 0.01 0.01 -0.04 1.90 1.67 2gpsA1 ARG 234 HB3 -0.21 -0.21 0.18 -0.04 1.80 1.52 2gpsA1 ARG 234 HG2 -0.45 0.05 -0.10 -0.04 1.67 1.13 2gpsA1 ARG 234 HG3 -0.65 0.02 -0.04 -0.04 1.67 0.95 2gpsA1 ARG 234 HD2 -2.10 0.04 -0.01 -0.04 3.22 1.11 2gpsA1 ARG 234 HD3 -0.45 -0.03 0.02 -0.04 3.22 2.72 2gpsA1 ARG 235 H -0.17 0.02 0.05 -0.55 8.46 7.80 2gpsA1 ARG 235 HA -0.16 0.25 0.80 -0.75 4.34 4.48 2gpsA1 ARG 235 HB2 -0.07 -0.07 0.22 -0.04 1.90 1.94 2gpsA1 ARG 235 HB3 -0.03 0.01 0.18 -0.04 1.80 1.92 2gpsA1 ARG 235 HG2 -0.09 0.10 0.05 -0.04 1.67 1.68 2gpsA1 ARG 235 HG3 -0.12 -0.04 0.02 -0.04 1.67 1.48 2gpsA1 ARG 235 HD2 -0.03 0.01 0.03 -0.04 3.22 3.19 2gpsA1 ARG 235 HD3 -0.02 -0.02 0.05 -0.04 3.22 3.19 2gpsA1 HIS 236 H 0.05 0.09 0.10 -0.55 8.41 8.11 2gpsA1 HIS 236 HA -0.02 0.53 1.30 -0.75 4.63 5.68 2gpsA1 HIS 236 HB2 -0.02 -0.05 0.11 -0.04 3.26 3.26 2gpsA1 HIS 236 HB3 -0.02 -0.01 0.09 -0.04 3.20 3.22 2gpsA1 HIS 236 HD2 -0.01 -0.05 -0.07 -0.04 6.97 6.79 2gpsA1 HIS 236 HE1 0.03 0.02 -0.03 -0.04 7.75 7.72 2gpsA1 GLN 237 H -0.02 -0.06 -0.20 -0.55 8.47 7.64 2gpsA1 GLN 237 HA -0.02 0.01 0.24 -0.75 4.36 3.84 2gpsA1 GLN 237 HB2 -0.06 -0.12 0.07 -0.04 2.15 2.01 2gpsA1 GLN 237 HB3 -0.03 0.14 -0.11 -0.04 2.02 1.98 2gpsA1 GLN 237 HG2 -0.00 -0.05 0.04 -0.04 2.40 2.35 2gpsA1 GLN 237 HG3 -0.01 0.02 0.04 -0.04 2.39 2.40 2gpsA1 GLN 237 HE21 0.01 -0.07 0.01 -0.04 6.97 6.87 2gpsA1 GLN 237 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 2gpsA1 LYS 238 H -0.06 0.08 0.15 -0.55 8.42 8.04 2gpsA1 LYS 238 HA -0.09 0.20 0.57 -0.75 4.32 4.25 2gpsA1 LYS 238 HB2 -0.09 -0.12 0.10 -0.04 1.87 1.71 2gpsA1 LYS 238 HB3 -0.09 0.02 -0.13 -0.04 1.79 1.55 2gpsA1 LYS 238 HG2 -0.23 0.14 0.05 -0.04 1.46 1.38 2gpsA1 LYS 238 HG3 -0.16 0.08 0.08 -0.04 1.46 1.42 2gpsA1 LYS 238 HD2 -0.11 -0.09 -0.00 -0.04 1.69 1.45 2gpsA1 LYS 238 HD3 -0.14 -0.06 -0.05 -0.04 1.68 1.40 2gpsA1 LYS 238 HE2 -0.48 0.10 -0.02 -0.04 2.99 2.54 2gpsA1 LYS 238 HE3 -0.11 0.03 -0.02 -0.04 2.99 2.85 2gpsA1 VAL 239 H -0.06 0.75 0.39 -0.55 8.24 8.77 2gpsA1 VAL 239 HA -0.03 0.09 0.82 -0.75 4.13 4.26 2gpsA1 VAL 239 HB -0.05 0.01 -0.08 -0.04 2.12 1.96 2gpsA1 VAL 239 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 2gpsA1 VAL 239 HG23 -0.06 0.04 -0.15 -0.04 0.95 0.74 2gpsA1 VAL 240 H -0.05 0.27 0.28 -0.55 8.24 8.19 2gpsA1 VAL 240 HA -0.03 0.40 1.01 -0.75 4.13 4.75 2gpsA1 VAL 240 HB -0.08 -0.11 0.12 -0.04 2.12 2.01 2gpsA1 VAL 240 HG13 -0.02 0.02 -0.00 -0.04 0.97 0.93 2gpsA1 VAL 240 HG23 -0.17 -0.00 -0.13 -0.04 0.95 0.60 2gpsA1 GLU 241 H 0.02 0.44 0.26 -0.55 8.60 8.77 2gpsA1 GLU 241 HA 0.01 0.30 0.90 -0.75 4.29 4.75 2gpsA1 GLU 241 HB2 -0.02 -0.08 0.07 -0.04 2.09 2.02 2gpsA1 GLU 241 HB3 -0.01 0.03 -0.06 -0.04 1.99 1.92 2gpsA1 GLU 241 HG2 -0.04 -0.07 -0.12 -0.04 2.34 2.07 2gpsA1 GLU 241 HG3 -0.05 0.20 -0.11 -0.04 2.34 2.34 2gpsA1 GLU 242 H 0.07 0.44 0.32 -0.55 8.60 8.87 2gpsA1 GLU 242 HA -0.01 0.30 1.31 -0.75 4.29 5.14 2gpsA1 GLU 242 HB2 0.08 0.10 0.16 -0.04 2.09 2.39 2gpsA1 GLU 242 HB3 0.16 -0.07 0.16 -0.04 1.99 2.20 2gpsA1 GLU 242 HG2 0.12 0.02 0.22 -0.04 2.34 2.66 2gpsA1 GLU 242 HG3 0.09 -0.04 0.05 -0.04 2.34 2.40 2gpsA1 ALA 243 H -0.31 0.76 0.41 -0.55 8.40 8.71 2gpsA1 ALA 243 HA -0.09 -0.09 0.34 -0.75 4.34 3.74 2gpsA1 ALA 243 HB3 -0.05 0.02 -0.05 -0.04 1.41 1.28 2gpsA1 PRO 244 HA -0.04 0.27 0.47 -0.51 4.44 4.63 2gpsA1 PRO 244 HB2 0.01 0.06 -0.00 -0.04 2.28 2.31 2gpsA1 PRO 244 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.10 2gpsA1 PRO 244 HG2 0.11 -0.05 -0.07 -0.04 2.03 1.99 2gpsA1 PRO 244 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 2gpsA1 PRO 244 HD2 -0.01 0.05 0.44 -0.04 3.68 4.12 2gpsA1 PRO 244 HD3 -0.06 0.19 0.24 -0.04 3.65 3.98 2gpsA1 ALA 245 H 0.00 0.13 0.00 -0.55 8.40 7.99 2gpsA1 ALA 245 HA 0.05 0.09 0.52 -0.75 4.34 4.25 2gpsA1 ALA 245 HB3 0.02 -0.00 -0.13 -0.04 1.41 1.25 2gpsA1 PRO 246 HA -0.00 -0.00 0.35 -0.51 4.44 4.28 2gpsA1 PRO 246 HB2 -0.04 0.00 -0.00 -0.04 2.28 2.20 2gpsA1 PRO 246 HB3 -0.10 0.08 0.10 -0.04 2.02 2.07 2gpsA1 PRO 246 HG2 -0.03 -0.09 0.15 -0.04 2.03 2.02 2gpsA1 PRO 246 HG3 -0.02 0.09 0.13 -0.04 2.03 2.18 2gpsA1 PRO 246 HD2 0.05 0.03 0.22 -0.04 3.68 3.94 2gpsA1 PRO 246 HD3 0.11 0.27 0.29 -0.04 3.65 4.28 2gpsA1 GLY 247 H -0.03 0.11 0.13 -0.55 8.43 8.09 2gpsA1 GLY 247 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.77 2gpsA1 GLY 247 HA3 0.00 0.07 0.27 -0.51 4.01 3.85 2gpsA1 ILE 248 H 0.00 0.22 -0.26 -0.55 8.25 7.66 2gpsA1 ILE 248 HA 0.02 0.15 0.84 -0.75 4.18 4.43 2gpsA1 ILE 248 HB -0.02 0.06 0.06 -0.04 1.89 1.95 2gpsA1 ILE 248 HG12 -0.06 0.20 -0.41 -0.04 1.49 1.18 2gpsA1 ILE 248 HG13 -0.12 -0.10 -0.14 -0.04 1.21 0.81 2gpsA1 ILE 248 HG23 -0.02 -0.03 -0.23 -0.04 0.93 0.61 2gpsA1 ILE 248 HD13 -0.41 0.01 -0.08 -0.04 0.88 0.36 2gpsA1 THR 249 H 0.02 0.21 -0.03 -0.55 8.28 7.94 2gpsA1 THR 249 HA 0.01 0.17 0.48 -0.75 4.39 4.29 2gpsA1 THR 249 HB 0.01 0.04 0.13 -0.04 4.32 4.46 2gpsA1 THR 249 HG23 0.01 0.05 0.04 -0.04 1.22 1.28 2gpsA1 PRO 250 HA 0.02 0.06 0.50 -0.51 4.44 4.51 2gpsA1 PRO 250 HB2 0.02 0.03 0.03 -0.04 2.28 2.32 2gpsA1 PRO 250 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 2gpsA1 PRO 250 HG2 0.01 0.07 0.12 -0.04 2.03 2.19 2gpsA1 PRO 250 HG3 0.00 0.10 0.14 -0.04 2.03 2.23 2gpsA1 PRO 250 HD2 0.01 0.07 0.26 -0.04 3.68 3.98 2gpsA1 PRO 250 HD3 0.00 0.23 0.26 -0.04 3.65 4.10 2gpsA1 GLU 251 H 0.02 0.10 -0.31 -0.55 8.60 7.86 2gpsA1 GLU 251 HA 0.04 0.11 0.42 -0.75 4.29 4.10 2gpsA1 GLU 251 HB2 0.01 -0.01 0.01 -0.04 2.09 2.06 2gpsA1 GLU 251 HB3 0.02 0.07 0.04 -0.04 1.99 2.08 2gpsA1 GLU 251 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 2gpsA1 GLU 251 HG3 0.02 0.00 0.01 -0.04 2.34 2.34 2gpsA1 LEU 252 H 0.02 0.13 -0.24 -0.55 8.37 7.74 2gpsA1 LEU 252 HA 0.02 0.12 0.51 -0.75 4.35 4.24 2gpsA1 LEU 252 HB2 0.03 -0.06 0.09 -0.04 1.64 1.66 2gpsA1 LEU 252 HB3 0.04 0.05 0.04 -0.04 1.64 1.73 2gpsA1 LEU 252 HG 0.29 -0.03 -0.14 -0.04 1.64 1.72 2gpsA1 LEU 252 HD13 0.02 0.02 0.03 -0.04 0.93 0.96 2gpsA1 LEU 252 HD23 0.16 -0.00 -0.01 -0.04 0.89 0.99 2gpsA1 ARG 253 H 0.00 0.55 -0.09 -0.55 8.46 8.37 2gpsA1 ARG 253 HA -0.12 0.01 0.31 -0.75 4.34 3.79 2gpsA1 ARG 253 HB2 -0.01 0.06 -0.04 -0.04 1.90 1.87 2gpsA1 ARG 253 HB3 0.02 0.02 0.14 -0.04 1.80 1.93 2gpsA1 ARG 253 HG2 0.10 0.02 -0.23 -0.04 1.67 1.52 2gpsA1 ARG 253 HG3 -0.01 -0.05 -0.08 -0.04 1.67 1.48 2gpsA1 ARG 253 HD2 0.04 0.04 -0.00 -0.04 3.22 3.26 2gpsA1 ARG 253 HD3 0.05 -0.10 -0.00 -0.04 3.22 3.13 2gpsA1 ARG 254 H 0.02 0.71 -0.13 -0.55 8.46 8.51 2gpsA1 ARG 254 HA 0.05 -0.04 0.30 -0.75 4.34 3.89 2gpsA1 ARG 254 HB2 0.08 -0.01 0.12 -0.04 1.90 2.05 2gpsA1 ARG 254 HB3 0.05 0.11 0.15 -0.04 1.80 2.07 2gpsA1 ARG 254 HG2 0.03 0.02 -0.18 -0.04 1.67 1.49 2gpsA1 ARG 254 HG3 0.12 -0.05 0.04 -0.04 1.67 1.73 2gpsA1 ARG 254 HD2 0.06 -0.02 -0.01 -0.04 3.22 3.21 2gpsA1 ARG 254 HD3 0.05 0.00 -0.01 -0.04 3.22 3.22 2gpsA1 TYR 255 H 0.07 0.34 -0.40 -0.55 8.29 7.75 2gpsA1 TYR 255 HA -0.12 0.01 0.41 -0.75 4.56 4.10 2gpsA1 TYR 255 HB2 -0.06 0.06 0.17 -0.04 3.06 3.20 2gpsA1 TYR 255 HB3 -0.09 0.15 0.25 -0.04 2.98 3.24 2gpsA1 TYR 255 HD2 -0.11 -0.02 -0.06 -0.04 7.15 6.92 2gpsA1 TYR 255 HE2 -0.04 -0.01 -0.00 -0.04 6.85 6.76 2gpsA1 ILE 256 H -0.11 0.56 -0.05 -0.55 8.25 8.10 2gpsA1 ILE 256 HA -0.42 0.08 0.32 -0.75 4.18 3.40 2gpsA1 ILE 256 HB -0.72 0.02 0.05 -0.04 1.89 1.19 2gpsA1 ILE 256 HG12 -1.97 -0.03 -0.11 -0.04 1.49 -0.67 2gpsA1 ILE 256 HG13 -0.94 -0.05 -0.14 -0.04 1.21 0.04 2gpsA1 ILE 256 HG23 -0.71 0.05 -0.00 -0.04 0.93 0.23 2gpsA1 ILE 256 HD13 -0.66 0.01 -0.01 -0.04 0.88 0.18 2gpsA1 GLY 257 H -0.58 0.65 -0.07 -0.55 8.43 7.88 2gpsA1 GLY 257 HA2 -0.65 -0.01 0.37 -0.51 4.01 3.21 2gpsA1 GLY 257 HA3 -1.91 0.06 0.27 -0.51 4.01 1.92 2gpsA1 GLU 258 H -0.65 0.62 -0.11 -0.55 8.60 7.91 2gpsA1 GLU 258 HA -0.05 -0.07 0.35 -0.75 4.29 3.77 2gpsA1 GLU 258 HB2 -0.25 0.31 0.21 -0.04 2.09 2.33 2gpsA1 GLU 258 HB3 -0.14 -0.02 0.01 -0.04 1.99 1.80 2gpsA1 GLU 258 HG2 0.08 -0.07 0.09 -0.04 2.34 2.40 2gpsA1 GLU 258 HG3 0.14 -0.05 0.11 -0.04 2.34 2.50 2gpsA1 ARG 259 H -0.43 0.32 -0.51 -0.55 8.46 7.30 2gpsA1 ARG 259 HA -0.24 0.07 0.44 -0.75 4.34 3.86 2gpsA1 ARG 259 HB2 -0.46 0.12 0.17 -0.04 1.90 1.68 2gpsA1 ARG 259 HB3 -0.31 -0.02 -0.01 -0.04 1.80 1.42 2gpsA1 ARG 259 HG2 -0.22 0.03 0.08 -0.04 1.67 1.52 2gpsA1 ARG 259 HG3 -0.21 0.03 -0.02 -0.04 1.67 1.42 2gpsA1 ARG 259 HD2 -0.34 -0.08 0.02 -0.04 3.22 2.77 2gpsA1 ARG 259 HD3 -0.73 0.01 0.03 -0.04 3.22 2.48 2gpsA1 CYS 260 H -0.41 0.46 -0.06 -0.55 8.50 7.94 2gpsA1 CYS 260 HA -0.81 0.02 0.34 -0.75 4.58 3.38 2gpsA1 CYS 260 HB2 -0.34 0.09 0.12 -0.04 2.97 2.79 2gpsA1 CYS 260 HB3 -0.86 -0.08 -0.08 -0.04 2.97 1.91 2gpsA1 ALA 261 H -0.15 0.65 -0.18 -0.55 8.40 8.18 2gpsA1 ALA 261 HA 0.06 -0.07 0.19 -0.75 4.34 3.77 2gpsA1 ALA 261 HB3 0.11 0.04 0.02 -0.04 1.41 1.54 2gpsA1 LYS 262 H -0.08 0.62 -0.12 -0.55 8.42 8.28 2gpsA1 LYS 262 HA -0.02 -0.06 0.35 -0.75 4.32 3.84 2gpsA1 LYS 262 HB2 -0.07 0.04 0.18 -0.04 1.87 1.97 2gpsA1 LYS 262 HB3 -0.10 0.20 0.16 -0.04 1.79 2.00 2gpsA1 LYS 262 HG2 -0.06 0.03 0.03 -0.04 1.46 1.42 2gpsA1 LYS 262 HG3 -0.04 0.02 -0.12 -0.04 1.46 1.27 2gpsA1 LYS 262 HD2 -0.01 -0.10 0.10 -0.04 1.69 1.63 2gpsA1 LYS 262 HD3 -0.02 -0.02 0.05 -0.04 1.68 1.65 2gpsA1 LYS 262 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2gpsA1 LYS 262 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.90 2gpsA1 ALA 263 H -0.13 0.63 -0.23 -0.55 8.40 8.13 2gpsA1 ALA 263 HA -0.03 -0.00 0.32 -0.75 4.34 3.87 2gpsA1 ALA 263 HB3 -0.12 0.03 0.02 -0.04 1.41 1.31 2gpsA1 CYS 264 H 0.04 0.62 -0.29 -0.55 8.50 8.32 2gpsA1 CYS 264 HA 0.19 -0.04 0.29 -0.75 4.58 4.26 2gpsA1 CYS 264 HB2 0.13 0.30 0.14 -0.04 2.97 3.51 2gpsA1 CYS 264 HB3 0.25 -0.13 -0.10 -0.04 2.97 2.94 2gpsA1 VAL 265 H 0.06 0.51 -0.05 -0.55 8.24 8.21 2gpsA1 VAL 265 HA 0.06 -0.11 0.31 -0.75 4.13 3.64 2gpsA1 VAL 265 HB 0.02 0.09 0.05 -0.04 2.12 2.23 2gpsA1 VAL 265 HG13 0.02 -0.04 -0.02 -0.04 0.97 0.89 2gpsA1 VAL 265 HG23 0.03 0.03 -0.03 -0.04 0.95 0.95 2gpsA1 ASP 266 H 0.02 0.74 -0.10 -0.55 8.40 8.52 2gpsA1 ASP 266 HA 0.01 -0.00 0.43 -0.75 4.63 4.32 2gpsA1 ASP 266 HB2 0.00 0.09 0.08 -0.04 2.71 2.84 2gpsA1 ASP 266 HB3 -0.00 -0.07 0.00 -0.04 2.70 2.60 2gpsA1 ILE 267 H 0.06 0.54 -0.20 -0.55 8.25 8.10 2gpsA1 ILE 267 HA 0.04 0.03 0.56 -0.75 4.18 4.05 2gpsA1 ILE 267 HB 0.05 0.13 0.05 -0.04 1.89 2.09 2gpsA1 ILE 267 HG12 0.05 -0.04 0.07 -0.04 1.49 1.52 2gpsA1 ILE 267 HG13 0.02 -0.02 -0.04 -0.04 1.21 1.13 2gpsA1 ILE 267 HG23 0.13 0.00 -0.11 -0.04 0.93 0.91 2gpsA1 ILE 267 HD13 0.04 -0.03 -0.10 -0.04 0.88 0.74 2gpsA1 GLY 268 H 0.07 0.29 -0.38 -0.55 8.43 7.87 2gpsA1 GLY 268 HA2 0.06 0.03 0.29 -0.51 4.01 3.87 2gpsA1 GLY 268 HA3 0.05 -0.00 0.49 -0.51 4.01 4.04 2gpsA1 TYR 269 H 0.20 0.37 -0.06 -0.55 8.29 8.25 2gpsA1 TYR 269 HA 0.04 0.10 0.33 -0.75 4.56 4.27 2gpsA1 TYR 269 HB2 0.08 0.07 -0.04 -0.04 3.06 3.13 2gpsA1 TYR 269 HB3 0.08 -0.09 -0.12 -0.04 2.98 2.80 2gpsA1 TYR 269 HD2 0.05 -0.01 -0.25 -0.04 7.15 6.91 2gpsA1 TYR 269 HE2 0.02 -0.04 -0.59 -0.04 6.85 6.20 2gpsA1 ARG 270 H -1.00 0.13 0.04 -0.55 8.46 7.08 2gpsA1 ARG 270 HA -0.21 0.39 0.86 -0.75 4.34 4.63 2gpsA1 ARG 270 HB2 -0.10 0.05 -0.24 -0.04 1.90 1.57 2gpsA1 ARG 270 HB3 -0.17 -0.17 0.15 -0.04 1.80 1.57 2gpsA1 ARG 270 HG2 -0.11 0.03 -0.23 -0.04 1.67 1.32 2gpsA1 ARG 270 HG3 -0.07 0.05 -0.18 -0.04 1.67 1.42 2gpsA1 ARG 270 HD2 -0.03 0.06 -0.04 -0.04 3.22 3.17 2gpsA1 ARG 270 HD3 -0.04 -0.07 -0.01 -0.04 3.22 3.06 2gpsA1 GLY 271 H -0.17 0.73 0.26 -0.55 8.43 8.71 2gpsA1 GLY 271 HA2 -0.09 -0.00 0.24 -0.51 4.01 3.65 2gpsA1 GLY 271 HA3 -0.17 0.20 0.84 -0.51 4.01 4.37 2gpsA1 ALA 272 H 0.01 0.13 0.09 -0.55 8.40 8.08 2gpsA1 ALA 272 HA 0.16 0.31 0.91 -0.75 4.34 4.96 2gpsA1 ALA 272 HB3 0.05 -0.04 0.03 -0.04 1.41 1.41 2gpsA1 GLY 273 H 0.17 0.37 0.27 -0.55 8.43 8.69 2gpsA1 GLY 273 HA2 0.08 0.37 0.49 -0.51 4.01 4.44 2gpsA1 GLY 273 HA3 0.00 0.03 0.40 -0.51 4.01 3.94 2gpsA1 THR 274 H -0.09 0.55 0.25 -0.55 8.28 8.43 2gpsA1 THR 274 HA 0.07 0.36 1.25 -0.75 4.39 5.32 2gpsA1 THR 274 HB -0.00 -0.07 0.04 -0.04 4.32 4.25 2gpsA1 THR 274 HG23 0.10 0.00 -0.36 -0.04 1.22 0.92 2gpsA1 PHE 275 H 0.31 0.80 0.34 -0.55 8.34 9.24 2gpsA1 PHE 275 HA 0.01 0.15 0.84 -0.75 4.62 4.86 2gpsA1 PHE 275 HB2 0.25 -0.01 0.22 -0.04 3.15 3.58 2gpsA1 PHE 275 HB3 0.37 0.03 -0.02 -0.04 3.06 3.41 2gpsA1 PHE 275 HD2 0.11 0.04 -0.11 -0.04 7.28 7.28 2gpsA1 PHE 275 HE2 -0.08 0.01 -0.18 -0.04 7.38 7.09 2gpsA1 PHE 275 HZ -0.11 0.02 -0.20 -0.04 7.32 6.99 2gpsA1 GLU 276 H -0.26 0.98 0.39 -0.55 8.60 9.16 2gpsA1 GLU 276 HA 0.06 0.11 1.08 -0.75 4.29 4.78 2gpsA1 GLU 276 HB2 -0.26 -0.02 0.22 -0.04 2.09 2.00 2gpsA1 GLU 276 HB3 -0.26 0.04 0.00 -0.04 1.99 1.72 2gpsA1 GLU 276 HG2 0.15 -0.02 -0.13 -0.04 2.34 2.30 2gpsA1 GLU 276 HG3 -0.02 -0.01 -0.23 -0.04 2.34 2.05 2gpsA1 PHE 277 H 0.18 0.81 0.47 -0.55 8.34 9.24 2gpsA1 PHE 277 HA 0.00 0.14 1.25 -0.75 4.62 5.26 2gpsA1 PHE 277 HB2 0.28 -0.00 -0.03 -0.04 3.15 3.35 2gpsA1 PHE 277 HB3 0.33 0.09 -0.02 -0.04 3.06 3.42 2gpsA1 PHE 277 HD2 0.17 0.05 -0.35 -0.04 7.28 7.11 2gpsA1 PHE 277 HE2 0.13 0.02 -0.16 -0.04 7.38 7.33 2gpsA1 PHE 277 HZ -0.04 0.02 -0.14 -0.04 7.32 7.12 2gpsA1 LEU 278 H 0.24 0.72 0.37 -0.55 8.37 9.16 2gpsA1 LEU 278 HA 0.13 0.29 0.88 -0.75 4.35 4.90 2gpsA1 LEU 278 HB2 0.14 0.05 0.13 -0.04 1.64 1.91 2gpsA1 LEU 278 HB3 0.05 -0.08 0.03 -0.04 1.64 1.60 2gpsA1 LEU 278 HG 0.01 -0.02 -0.09 -0.04 1.64 1.49 2gpsA1 LEU 278 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 2gpsA1 LEU 278 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 2gpsA1 PHE 279 H 0.15 0.21 0.22 -0.55 8.34 8.37 2gpsA1 PHE 279 HA -0.16 0.54 0.99 -0.75 4.62 5.23 2gpsA1 PHE 279 HB2 -0.21 0.02 -0.27 -0.04 3.15 2.65 2gpsA1 PHE 279 HB3 -0.07 -0.02 0.05 -0.04 3.06 2.98 2gpsA1 PHE 279 HD2 -0.80 0.08 -0.26 -0.04 7.28 6.26 2gpsA1 PHE 279 HE2 -0.36 0.08 -0.25 -0.04 7.38 6.81 2gpsA1 PHE 279 HZ -0.16 0.03 -0.04 -0.04 7.32 7.11 2gpsA1 GLU 280 H -0.13 0.58 0.15 -0.55 8.60 8.66 2gpsA1 GLU 280 HA -0.35 0.14 0.86 -0.75 4.29 4.19 2gpsA1 GLU 280 HB2 -0.13 -0.09 -0.22 -0.04 2.09 1.61 2gpsA1 GLU 280 HB3 -0.08 0.09 -0.00 -0.04 1.99 1.95 2gpsA1 GLU 280 HG2 -0.12 0.06 -0.24 -0.04 2.34 1.99 2gpsA1 GLU 280 HG3 -0.13 0.16 -0.11 -0.04 2.34 2.21 2gpsA1 ASN 281 H -0.31 0.18 0.13 -0.55 8.53 7.99 2gpsA1 ASN 281 HA -0.18 0.03 0.34 -0.75 4.76 4.20 2gpsA1 ASN 281 HB2 -0.06 0.24 0.16 -0.04 2.88 3.18 2gpsA1 ASN 281 HB3 -0.07 0.01 0.22 -0.04 2.79 2.91 2gpsA1 ASN 281 HD21 -0.04 -0.02 -0.02 -0.04 7.03 6.91 2gpsA1 ASN 281 HD22 -0.03 0.10 -0.06 -0.04 7.74 7.72 2gpsA1 GLY 282 H -0.68 0.04 -0.14 -0.55 8.43 7.11 2gpsA1 GLY 282 HA2 -0.11 -0.01 0.21 -0.51 4.01 3.60 2gpsA1 GLY 282 HA3 -0.09 0.06 0.29 -0.51 4.01 3.76 2gpsA1 GLU 283 H -0.38 0.08 -0.48 -0.55 8.60 7.27 2gpsA1 GLU 283 HA -0.09 0.16 0.90 -0.75 4.29 4.50 2gpsA1 GLU 283 HB2 -0.06 0.06 -0.05 -0.04 2.09 2.00 2gpsA1 GLU 283 HB3 -0.38 0.04 -0.07 -0.04 1.99 1.54 2gpsA1 GLU 283 HG2 -0.09 0.09 -0.45 -0.04 2.34 1.85 2gpsA1 GLU 283 HG3 -0.01 0.02 -0.06 -0.04 2.34 2.25 2gpsA1 PHE 284 H 0.10 0.20 0.13 -0.55 8.34 8.21 2gpsA1 PHE 284 HA 0.23 0.38 1.11 -0.75 4.62 5.58 2gpsA1 PHE 284 HB2 -0.05 0.01 0.08 -0.04 3.15 3.15 2gpsA1 PHE 284 HB3 -0.04 0.02 -0.12 -0.04 3.06 2.88 2gpsA1 PHE 284 HD2 -0.11 0.05 -0.12 -0.04 7.28 7.06 2gpsA1 PHE 284 HE2 -0.33 -0.02 -0.17 -0.04 7.38 6.81 2gpsA1 PHE 284 HZ -0.67 -0.04 -0.19 -0.04 7.32 6.38 2gpsA1 TYR 285 H 0.54 0.65 0.29 -0.55 8.29 9.21 2gpsA1 TYR 285 HA 0.28 0.29 0.71 -0.75 4.56 5.08 2gpsA1 TYR 285 HB2 0.12 -0.14 0.04 -0.04 3.06 3.04 2gpsA1 TYR 285 HB3 0.13 0.00 -0.24 -0.04 2.98 2.83 2gpsA1 TYR 285 HD2 0.08 0.09 -0.20 -0.04 7.15 7.07 2gpsA1 TYR 285 HE2 -0.01 0.02 -0.07 -0.04 6.85 6.74 2gpsA1 PHE 286 H 0.40 0.68 0.29 -0.55 8.34 9.15 2gpsA1 PHE 286 HA -0.53 0.01 0.45 -0.75 4.62 3.80 2gpsA1 PHE 286 HB2 -0.16 -0.01 -0.08 -0.04 3.15 2.87 2gpsA1 PHE 286 HB3 0.01 0.06 0.00 -0.04 3.06 3.10 2gpsA1 PHE 286 HD2 -0.18 -0.03 -0.18 -0.04 7.28 6.84 2gpsA1 PHE 286 HE2 -0.05 -0.02 -0.31 -0.04 7.38 6.96 2gpsA1 PHE 286 HZ -0.08 -0.07 -0.15 -0.04 7.32 6.98 2gpsA1 ILE 287 H -0.62 0.73 0.53 -0.55 8.25 8.34 2gpsA1 ILE 287 HA -0.26 0.14 0.88 -0.75 4.18 4.19 2gpsA1 ILE 287 HB -0.34 -0.06 0.05 -0.04 1.89 1.49 2gpsA1 ILE 287 HG12 -0.08 0.01 -0.09 -0.04 1.49 1.29 2gpsA1 ILE 287 HG13 -0.14 0.04 0.01 -0.04 1.21 1.08 2gpsA1 ILE 287 HG23 -0.14 -0.01 -0.10 -0.04 0.93 0.64 2gpsA1 ILE 287 HD13 -0.16 -0.01 -0.25 -0.04 0.88 0.41 2gpsA1 GLU 288 H -0.82 0.29 0.30 -0.55 8.60 7.83 2gpsA1 GLU 288 HA -0.91 0.10 0.21 -0.75 4.29 2.93 2gpsA1 GLU 288 HB2 -0.14 0.07 0.13 -0.04 2.09 2.11 2gpsA1 GLU 288 HB3 -0.24 0.24 0.01 -0.04 1.99 1.96 2gpsA1 GLU 288 HG2 -0.19 -0.07 -0.18 -0.04 2.34 1.87 2gpsA1 GLU 288 HG3 -0.16 -0.08 -0.38 -0.04 2.34 1.67 2gpsA1 MET 289 H 0.02 0.27 0.12 -0.55 8.47 8.33 2gpsA1 MET 289 HA -0.25 0.45 1.18 -0.75 4.52 5.14 2gpsA1 MET 289 HB2 -0.31 -0.04 -0.03 -0.04 2.15 1.74 2gpsA1 MET 289 HB3 -0.17 0.01 0.09 -0.04 2.03 1.93 2gpsA1 MET 289 HG2 -0.45 -0.03 -0.48 -0.04 2.63 1.63 2gpsA1 MET 289 HG3 -1.06 -0.01 -0.38 -0.04 2.56 1.07 2gpsA1 MET 289 HE3 -1.19 -0.01 -0.26 -0.04 2.10 0.61 2gpsA1 ASN 290 H -0.13 0.39 0.17 -0.55 8.53 8.42 2gpsA1 ASN 290 HA -0.04 0.12 0.74 -0.75 4.76 4.83 2gpsA1 ASN 290 HB2 -0.03 -0.09 0.08 -0.04 2.88 2.80 2gpsA1 ASN 290 HB3 -0.01 -0.00 -0.11 -0.04 2.79 2.63 2gpsA1 ASN 290 HD21 -0.04 0.01 -0.13 -0.04 7.03 6.83 2gpsA1 ASN 290 HD22 -0.04 0.08 -0.10 -0.04 7.74 7.65 2gpsA1 THR 291 H 0.01 0.21 0.06 -0.55 8.28 8.01 2gpsA1 THR 291 HA 0.10 0.08 0.45 -0.75 4.39 4.27 2gpsA1 THR 291 HB 0.05 0.01 0.17 -0.04 4.32 4.51 2gpsA1 THR 291 HG23 0.16 -0.00 0.01 -0.04 1.22 1.35 2gpsA1 ARG 292 H 0.14 0.43 0.31 -0.55 8.46 8.79 2gpsA1 ARG 292 HA 0.09 0.10 0.42 -0.75 4.34 4.20 2gpsA1 ARG 292 HB2 0.12 0.05 0.17 -0.04 1.90 2.20 2gpsA1 ARG 292 HB3 0.12 0.30 -0.02 -0.04 1.80 2.16 2gpsA1 ARG 292 HG2 0.07 -0.17 -0.78 -0.04 1.67 0.74 2gpsA1 ARG 292 HG3 0.08 0.13 -0.57 -0.04 1.67 1.28 2gpsA1 ARG 292 HD2 0.15 -0.05 0.03 -0.04 3.22 3.31 2gpsA1 ARG 292 HD3 0.08 -0.05 -0.18 -0.04 3.22 3.03 2gpsA1 ILE 293 H 0.09 0.26 0.11 -0.55 8.25 8.16 2gpsA1 ILE 293 HA 0.06 0.06 0.64 -0.75 4.18 4.18 2gpsA1 ILE 293 HB 0.02 -0.00 0.03 -0.04 1.89 1.89 2gpsA1 ILE 293 HG12 -0.17 -0.04 -0.12 -0.04 1.49 1.13 2gpsA1 ILE 293 HG13 0.06 0.18 -0.28 -0.04 1.21 1.13 2gpsA1 ILE 293 HG23 0.15 -0.00 -0.03 -0.04 0.93 1.00 2gpsA1 ILE 293 HD13 -0.35 -0.03 -0.03 -0.04 0.88 0.43 2gpsA1 GLN 294 H 0.09 0.11 0.01 -0.55 8.47 8.13 2gpsA1 GLN 294 HA 0.02 0.18 0.64 -0.75 4.36 4.45 2gpsA1 GLN 294 HB2 0.09 0.04 -0.06 -0.04 2.15 2.17 2gpsA1 GLN 294 HB3 0.04 -0.11 -0.21 -0.04 2.02 1.70 2gpsA1 GLN 294 HG2 0.03 0.08 -0.19 -0.04 2.40 2.28 2gpsA1 GLN 294 HG3 0.05 0.04 -0.16 -0.04 2.39 2.28 2gpsA1 GLN 294 HE21 0.01 0.04 -0.10 -0.04 6.97 6.88 2gpsA1 GLN 294 HE22 0.05 0.03 -0.15 -0.04 7.69 7.58 2gpsA1 VAL 295 H -0.18 0.17 0.04 -0.55 8.24 7.71 2gpsA1 VAL 295 HA -0.23 0.10 0.22 -0.75 4.13 3.46 2gpsA1 VAL 295 HB -0.24 -0.03 0.05 -0.04 2.12 1.86 2gpsA1 VAL 295 HG13 -0.23 0.01 -0.14 -0.04 0.97 0.57 2gpsA1 VAL 295 HG23 -0.88 0.02 -0.01 -0.04 0.95 0.04 2gpsA1 GLU 296 H -0.07 0.09 -0.13 -0.55 8.60 7.95 2gpsA1 GLU 296 HA -0.09 0.13 0.32 -0.75 4.29 3.89 2gpsA1 GLU 296 HB2 -0.03 0.03 0.02 -0.04 2.09 2.06 2gpsA1 GLU 296 HB3 -0.05 0.04 -0.06 -0.04 1.99 1.88 2gpsA1 GLU 296 HG2 -0.00 -0.03 -0.25 -0.04 2.34 2.02 2gpsA1 GLU 296 HG3 -0.01 0.07 -0.16 -0.04 2.34 2.20 2gpsA1 HIS 297 H 0.11 0.33 -1.07 -0.55 8.41 7.24 2gpsA1 HIS 297 HA 0.03 -0.01 0.28 -0.75 4.63 4.18 2gpsA1 HIS 297 HB2 0.04 -0.07 0.01 -0.04 3.26 3.20 2gpsA1 HIS 297 HB3 0.05 0.04 0.02 -0.04 3.20 3.27 2gpsA1 HIS 297 HD2 0.02 -0.08 -0.17 -0.04 6.97 6.69 2gpsA1 HIS 297 HE1 0.05 -0.05 -0.04 -0.04 7.75 7.68 2gpsA1 PRO 298 HA -0.07 0.00 0.24 -0.51 4.44 4.11 2gpsA1 PRO 298 HB2 -0.11 0.03 -0.12 -0.04 2.28 2.05 2gpsA1 PRO 298 HB3 -0.10 0.06 -0.05 -0.04 2.02 1.89 2gpsA1 PRO 298 HG2 -0.25 0.04 -0.05 -0.04 2.03 1.73 2gpsA1 PRO 298 HG3 -0.46 0.02 -0.03 -0.04 2.03 1.52 2gpsA1 PRO 298 HD2 -0.28 0.02 -0.22 -0.04 3.68 3.17 2gpsA1 PRO 298 HD3 -1.18 0.18 -0.00 -0.04 3.65 2.60 2gpsA1 VAL 299 H -0.05 0.29 -0.29 -0.55 8.24 7.64 2gpsA1 VAL 299 HA 0.01 0.02 0.14 -0.75 4.13 3.54 2gpsA1 VAL 299 HB -0.04 0.04 -0.13 -0.04 2.12 1.95 2gpsA1 VAL 299 HG13 -0.01 0.05 -0.18 -0.04 0.97 0.78 2gpsA1 VAL 299 HG23 -0.01 0.06 -0.20 -0.04 0.95 0.76 2gpsA1 THR 300 H 0.02 0.28 -0.40 -0.55 8.28 7.64 2gpsA1 THR 300 HA 0.03 0.03 0.38 -0.75 4.39 4.07 2gpsA1 THR 300 HB 0.07 0.16 0.12 -0.04 4.32 4.63 2gpsA1 THR 300 HG23 0.06 0.00 -0.19 -0.04 1.22 1.05 2gpsA1 GLU 301 H 0.06 0.22 -0.09 -0.55 8.60 8.23 2gpsA1 GLU 301 HA 0.04 0.12 0.20 -0.75 4.29 3.90 2gpsA1 GLU 301 HB2 0.02 0.09 0.08 -0.04 2.09 2.23 2gpsA1 GLU 301 HB3 0.03 0.04 -0.03 -0.04 1.99 1.99 2gpsA1 GLU 301 HG2 0.11 0.01 -0.04 -0.04 2.34 2.38 2gpsA1 GLU 301 HG3 0.02 -0.18 -0.05 -0.04 2.34 2.09 2gpsA1 MET 302 H 0.03 0.41 -0.35 -0.55 8.47 8.02 2gpsA1 MET 302 HA -0.04 -0.01 0.24 -0.75 4.52 3.95 2gpsA1 MET 302 HB2 0.16 0.12 0.01 -0.04 2.15 2.41 2gpsA1 MET 302 HB3 0.30 -0.04 -0.05 -0.04 2.03 2.20 2gpsA1 MET 302 HG2 0.04 0.22 -0.11 -0.04 2.63 2.74 2gpsA1 MET 302 HG3 0.09 -0.07 -0.18 -0.04 2.56 2.36 2gpsA1 MET 302 HE3 0.05 -0.00 -0.14 -0.04 2.10 1.96 2gpsA1 ILE 303 H 0.08 0.36 -0.12 -0.55 8.25 8.01 2gpsA1 ILE 303 HA 0.25 0.33 0.54 -0.75 4.18 4.55 2gpsA1 ILE 303 HB 0.04 -0.12 -0.01 -0.04 1.89 1.76 2gpsA1 ILE 303 HG12 0.02 0.10 0.10 -0.04 1.49 1.67 2gpsA1 ILE 303 HG13 0.03 0.02 0.03 -0.04 1.21 1.26 2gpsA1 ILE 303 HG23 0.00 0.03 -0.20 -0.04 0.93 0.73 2gpsA1 ILE 303 HD13 -0.01 -0.06 -0.11 -0.04 0.88 0.66 2gpsA1 THR 304 H 0.04 0.52 -0.06 -0.55 8.28 8.24 2gpsA1 THR 304 HA 0.04 0.43 0.59 -0.75 4.39 4.70 2gpsA1 THR 304 HB 0.03 -0.14 0.02 -0.04 4.32 4.19 2gpsA1 THR 304 HG23 0.03 -0.01 -0.20 -0.04 1.22 1.00 2gpsA1 GLY 305 H 0.02 0.60 -0.22 -0.55 8.43 8.29 2gpsA1 GLY 305 HA2 -0.01 0.02 0.32 -0.51 4.01 3.83 2gpsA1 GLY 305 HA3 0.01 0.06 0.67 -0.51 4.01 4.24 2gpsA1 VAL 306 H 0.02 0.33 -0.23 -0.55 8.24 7.80 2gpsA1 VAL 306 HA 0.01 -0.02 0.24 -0.75 4.13 3.61 2gpsA1 VAL 306 HB 0.01 0.07 -0.04 -0.04 2.12 2.11 2gpsA1 VAL 306 HG13 0.03 -0.01 -0.27 -0.04 0.97 0.68 2gpsA1 VAL 306 HG23 0.02 -0.04 -0.38 -0.04 0.95 0.50 2gpsA1 ASP 307 H 0.01 0.16 0.03 -0.55 8.40 8.06 2gpsA1 ASP 307 HA 0.04 0.15 0.79 -0.75 4.63 4.84 2gpsA1 ASP 307 HB2 0.01 0.14 0.05 -0.04 2.71 2.88 2gpsA1 ASP 307 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74 2gpsA1 LEU 308 H 0.05 0.25 0.06 -0.55 8.37 8.19 2gpsA1 LEU 308 HA 0.02 0.14 0.32 -0.75 4.35 4.08 2gpsA1 LEU 308 HB2 -0.00 -0.07 0.08 -0.04 1.64 1.61 2gpsA1 LEU 308 HB3 -0.00 0.02 -0.06 -0.04 1.64 1.56 2gpsA1 LEU 308 HG 0.07 0.13 -0.12 -0.04 1.64 1.68 2gpsA1 LEU 308 HD13 0.13 -0.00 -0.07 -0.04 0.93 0.95 2gpsA1 LEU 308 HD23 0.05 0.02 -0.19 -0.04 0.89 0.72 2gpsA1 ILE 309 H -0.05 0.15 0.00 -0.55 8.25 7.80 2gpsA1 ILE 309 HA -0.01 0.06 0.45 -0.75 4.18 3.93 2gpsA1 ILE 309 HB -0.02 0.01 0.01 -0.04 1.89 1.85 2gpsA1 ILE 309 HG12 -0.14 -0.06 0.03 -0.04 1.49 1.28 2gpsA1 ILE 309 HG13 -0.07 0.07 -0.09 -0.04 1.21 1.08 2gpsA1 ILE 309 HG23 -0.05 0.03 -0.14 -0.04 0.93 0.73 2gpsA1 ILE 309 HD13 -0.24 0.00 -0.04 -0.04 0.88 0.57 2gpsA1 LYS 310 H 0.00 0.03 -0.42 -0.55 8.42 7.48 2gpsA1 LYS 310 HA 0.00 0.10 0.31 -0.75 4.32 3.98 2gpsA1 LYS 310 HB2 0.01 -0.10 -0.01 -0.04 1.87 1.73 2gpsA1 LYS 310 HB3 0.00 0.06 -0.08 -0.04 1.79 1.73 2gpsA1 LYS 310 HG2 -0.01 0.09 -0.02 -0.04 1.46 1.49 2gpsA1 LYS 310 HG3 -0.00 -0.07 -0.03 -0.04 1.46 1.32 2gpsA1 LYS 310 HD2 -0.00 -0.06 -0.02 -0.04 1.69 1.57 2gpsA1 LYS 310 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 2gpsA1 LYS 310 HE2 -0.01 0.11 -0.06 -0.04 2.99 2.98 2gpsA1 LYS 310 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2gpsA1 GLU 311 H 0.01 0.20 -0.57 -0.55 8.60 7.69 2gpsA1 GLU 311 HA 0.00 0.08 0.55 -0.75 4.29 4.17 2gpsA1 GLU 311 HB2 0.01 0.06 0.16 -0.04 2.09 2.28 2gpsA1 GLU 311 HB3 0.01 -0.07 -0.07 -0.04 1.99 1.82 2gpsA1 GLU 311 HG2 0.01 0.03 -0.11 -0.04 2.34 2.23 2gpsA1 GLU 311 HG3 0.01 -0.05 -0.11 -0.04 2.34 2.15 2gpsA1 GLN 312 H 0.00 0.64 0.05 -0.55 8.47 8.62 2gpsA1 GLN 312 HA -0.03 0.00 0.47 -0.75 4.36 4.04 2gpsA1 GLN 312 HB2 0.02 0.14 0.14 -0.04 2.15 2.41 2gpsA1 GLN 312 HB3 -0.09 0.01 -0.09 -0.04 2.02 1.82 2gpsA1 GLN 312 HG2 -0.04 -0.09 -0.02 -0.04 2.40 2.21 2gpsA1 GLN 312 HG3 -0.01 0.08 -0.06 -0.04 2.39 2.37 2gpsA1 GLN 312 HE21 -0.05 -0.02 -0.00 -0.04 6.97 6.86 2gpsA1 GLN 312 HE22 -0.09 -0.02 -0.04 -0.04 7.69 7.50 2gpsA1 LEU 313 H 0.01 0.45 -0.20 -0.55 8.37 8.08 2gpsA1 LEU 313 HA -0.01 0.02 0.30 -0.75 4.35 3.91 2gpsA1 LEU 313 HB2 0.02 0.17 0.02 -0.04 1.64 1.80 2gpsA1 LEU 313 HB3 0.03 0.02 -0.09 -0.04 1.64 1.56 2gpsA1 LEU 313 HG 0.03 0.06 -0.10 -0.04 1.64 1.59 2gpsA1 LEU 313 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.82 2gpsA1 LEU 313 HD23 0.03 -0.04 -0.10 -0.04 0.89 0.75 2gpsA1 ARG 314 H 0.00 0.22 -0.51 -0.55 8.46 7.62 2gpsA1 ARG 314 HA 0.01 0.04 0.25 -0.75 4.34 3.89 2gpsA1 ARG 314 HB2 0.00 0.09 0.12 -0.04 1.90 2.07 2gpsA1 ARG 314 HB3 0.00 -0.03 -0.01 -0.04 1.80 1.72 2gpsA1 ARG 314 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.60 2gpsA1 ARG 314 HG3 0.01 0.10 0.06 -0.04 1.67 1.80 2gpsA1 ARG 314 HD2 0.00 -0.10 -0.06 -0.04 3.22 3.02 2gpsA1 ARG 314 HD3 0.00 -0.05 -0.04 -0.04 3.22 3.09 2gpsA1 ILE 315 H -0.01 0.35 -0.21 -0.55 8.25 7.83 2gpsA1 ILE 315 HA -0.01 0.27 0.63 -0.75 4.18 4.31 2gpsA1 ILE 315 HB -0.04 0.04 0.12 -0.04 1.89 1.97 2gpsA1 ILE 315 HG12 -0.01 -0.04 0.01 -0.04 1.49 1.40 2gpsA1 ILE 315 HG13 -0.01 0.09 -0.01 -0.04 1.21 1.25 2gpsA1 ILE 315 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.76 2gpsA1 ILE 315 HD13 -0.01 -0.04 -0.22 -0.04 0.88 0.57 2gpsA1 ALA 316 H -0.03 0.49 -0.13 -0.55 8.40 8.18 2gpsA1 ALA 316 HA -0.03 0.09 0.38 -0.75 4.34 4.02 2gpsA1 ALA 316 HB3 -0.06 -0.02 0.02 -0.04 1.41 1.31 2gpsA1 ALA 317 H -0.01 0.34 -0.33 -0.55 8.40 7.86 2gpsA1 ALA 317 HA -0.00 0.07 0.61 -0.75 4.34 4.26 2gpsA1 ALA 317 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 2gpsA1 GLY 318 H -0.01 0.45 -0.50 -0.55 8.43 7.82 2gpsA1 GLY 318 HA2 -0.01 0.06 0.26 -0.51 4.01 3.81 2gpsA1 GLY 318 HA3 -0.01 0.08 0.57 -0.51 4.01 4.14 2gpsA1 GLN 319 H -0.00 0.22 -0.02 -0.55 8.47 8.12 2gpsA1 GLN 319 HA -0.00 0.15 0.74 -0.75 4.36 4.50 2gpsA1 GLN 319 HB2 0.00 0.24 0.11 -0.04 2.15 2.46 2gpsA1 GLN 319 HB3 0.00 0.01 -0.17 -0.04 2.02 1.82 2gpsA1 GLN 319 HG2 0.00 0.00 -0.02 -0.04 2.40 2.34 2gpsA1 GLN 319 HG3 0.00 0.00 -0.13 -0.04 2.39 2.22 2gpsA1 GLN 319 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 2gpsA1 GLN 319 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 2gpsA1 PRO 320 HA -0.00 -0.05 0.54 -0.51 4.44 4.41 2gpsA1 PRO 320 HB2 0.00 0.06 -0.04 -0.04 2.28 2.25 2gpsA1 PRO 320 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 2gpsA1 PRO 320 HG2 -0.00 0.01 0.06 -0.04 2.03 2.07 2gpsA1 PRO 320 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 2gpsA1 PRO 320 HD2 -0.00 0.06 0.19 -0.04 3.68 3.89 2gpsA1 PRO 320 HD3 -0.00 0.32 0.25 -0.04 3.65 4.17 2gpsA1 LEU 321 H 0.00 -0.01 0.14 -0.55 8.37 7.95 2gpsA1 LEU 321 HA 0.00 -0.03 0.30 -0.75 4.35 3.87 2gpsA1 LEU 321 HB2 0.00 0.01 0.03 -0.04 1.64 1.64 2gpsA1 LEU 321 HB3 0.00 0.02 -0.06 -0.04 1.64 1.56 2gpsA1 LEU 321 HG 0.01 -0.11 0.05 -0.04 1.64 1.55 2gpsA1 LEU 321 HD13 0.02 0.04 -0.23 -0.04 0.93 0.72 2gpsA1 LEU 321 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.72 2gpsA1 SER 322 H 0.00 0.08 0.05 -0.55 8.46 8.04 2gpsA1 SER 322 HA -0.00 0.15 0.40 -0.75 4.49 4.29 2gpsA1 SER 322 HB2 -0.00 0.01 0.05 -0.04 3.95 3.96 2gpsA1 SER 322 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 2gpsA1 ILE 323 H -0.00 -0.05 -0.42 -0.55 8.25 7.23 2gpsA1 ILE 323 HA -0.01 0.17 0.66 -0.75 4.18 4.24 2gpsA1 ILE 323 HB -0.01 -0.05 -0.12 -0.04 1.89 1.66 2gpsA1 ILE 323 HG12 -0.00 -0.10 -0.15 -0.04 1.49 1.20 2gpsA1 ILE 323 HG13 -0.00 -0.01 -0.13 -0.04 1.21 1.03 2gpsA1 ILE 323 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 2gpsA1 ILE 323 HD13 -0.01 0.06 -0.24 -0.04 0.88 0.66 2gpsA1 LYS 324 H -0.03 0.22 0.12 -0.55 8.42 8.18 2gpsA1 LYS 324 HA -0.03 0.20 0.65 -0.75 4.32 4.38 2gpsA1 LYS 324 HB2 -0.03 -0.07 -0.05 -0.04 1.87 1.68 2gpsA1 LYS 324 HB3 -0.02 0.01 0.09 -0.04 1.79 1.83 2gpsA1 LYS 324 HG2 -0.02 -0.01 -0.22 -0.04 1.46 1.17 2gpsA1 LYS 324 HG3 -0.01 0.01 -0.09 -0.04 1.46 1.33 2gpsA1 LYS 324 HD2 -0.01 -0.06 -0.10 -0.04 1.69 1.48 2gpsA1 LYS 324 HD3 -0.01 0.30 -0.60 -0.04 1.68 1.33 2gpsA1 LYS 324 HE2 -0.00 0.12 -0.16 -0.04 2.99 2.90 2gpsA1 LYS 324 HE3 -0.01 0.05 -0.21 -0.04 2.99 2.78 2gpsA1 GLN 325 H -0.06 0.22 0.14 -0.55 8.47 8.22 2gpsA1 GLN 325 HA -0.17 0.06 0.24 -0.75 4.36 3.74 2gpsA1 GLN 325 HB2 -0.09 -0.00 0.21 -0.04 2.15 2.23 2gpsA1 GLN 325 HB3 -0.16 0.08 0.03 -0.04 2.02 1.93 2gpsA1 GLN 325 HG2 -0.76 0.04 0.11 -0.04 2.40 1.75 2gpsA1 GLN 325 HG3 -0.43 -0.04 0.17 -0.04 2.39 2.05 2gpsA1 GLN 325 HE21 0.14 0.11 0.11 -0.04 6.97 7.29 2gpsA1 GLN 325 HE22 0.38 -0.04 0.05 -0.04 7.69 8.04 2gpsA1 GLU 326 H -0.05 0.05 -0.12 -0.55 8.60 7.93 2gpsA1 GLU 326 HA -0.05 0.07 0.35 -0.75 4.29 3.91 2gpsA1 GLU 326 HB2 -0.04 0.05 0.05 -0.04 2.09 2.11 2gpsA1 GLU 326 HB3 -0.03 -0.01 0.10 -0.04 1.99 2.01 2gpsA1 GLU 326 HG2 -0.03 -0.17 -0.09 -0.04 2.34 2.01 2gpsA1 GLU 326 HG3 -0.03 0.07 -0.16 -0.04 2.34 2.17 2gpsA1 GLU 327 H -0.05 0.49 -0.50 -0.55 8.60 7.99 2gpsA1 GLU 327 HA -0.07 0.16 0.88 -0.75 4.29 4.51 2gpsA1 GLU 327 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.09 2gpsA1 GLU 327 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.96 2gpsA1 GLU 327 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.27 2gpsA1 GLU 327 HG3 -0.04 -0.10 -0.20 -0.04 2.34 1.97 2gpsA1 VAL 328 H -0.05 0.30 0.12 -0.55 8.24 8.05 2gpsA1 VAL 328 HA 0.01 0.00 0.40 -0.75 4.13 3.78 2gpsA1 VAL 328 HB -0.09 0.02 0.16 -0.04 2.12 2.17 2gpsA1 VAL 328 HG13 -0.03 -0.00 -0.08 -0.04 0.97 0.82 2gpsA1 VAL 328 HG23 -0.09 -0.01 -0.06 -0.04 0.95 0.74 2gpsA1 HIS 329 H 0.09 0.24 0.23 -0.55 8.41 8.43 2gpsA1 HIS 329 HA -0.01 0.09 0.92 -0.75 4.63 4.88 2gpsA1 HIS 329 HB2 -0.00 0.11 -0.17 -0.04 3.26 3.16 2gpsA1 HIS 329 HB3 0.01 0.01 -0.09 -0.04 3.20 3.08 2gpsA1 HIS 329 HD2 0.01 -0.03 -0.03 -0.04 6.97 6.88 2gpsA1 HIS 329 HE1 0.01 -0.07 0.04 -0.04 7.75 7.67 2gpsA1 VAL 330 H -0.22 0.10 0.10 -0.55 8.24 7.68 2gpsA1 VAL 330 HA -0.02 0.09 0.51 -0.75 4.13 3.96 2gpsA1 VAL 330 HB -0.15 -0.03 0.17 -0.04 2.12 2.08 2gpsA1 VAL 330 HG13 -0.03 0.00 -0.09 -0.04 0.97 0.81 2gpsA1 VAL 330 HG23 -0.03 -0.02 0.01 -0.04 0.95 0.87 2gpsA1 ARG 331 H 0.04 0.46 0.18 -0.55 8.46 8.59 2gpsA1 ARG 331 HA 0.01 0.01 0.80 -0.75 4.34 4.40 2gpsA1 ARG 331 HB2 0.12 0.14 0.19 -0.04 1.90 2.32 2gpsA1 ARG 331 HB3 0.09 -0.11 0.09 -0.04 1.80 1.83 2gpsA1 ARG 331 HG2 0.08 -0.08 -0.10 -0.04 1.67 1.53 2gpsA1 ARG 331 HG3 0.06 -0.01 -0.51 -0.04 1.67 1.17 2gpsA1 ARG 331 HD2 0.06 0.17 0.02 -0.04 3.22 3.43 2gpsA1 ARG 331 HD3 0.07 -0.11 -0.01 -0.04 3.22 3.13 2gpsA1 GLY 332 H 0.01 0.05 0.15 -0.55 8.43 8.10 2gpsA1 GLY 332 HA2 -0.09 0.13 0.36 -0.51 4.01 3.90 2gpsA1 GLY 332 HA3 -0.18 0.19 0.53 -0.51 4.01 4.04 2gpsA1 HIS 333 H -0.39 0.59 0.17 -0.55 8.41 8.23 2gpsA1 HIS 333 HA -0.11 0.30 0.88 -0.75 4.63 4.94 2gpsA1 HIS 333 HB2 -0.15 -0.20 -0.45 -0.04 3.26 2.42 2gpsA1 HIS 333 HB3 -0.17 -0.00 -0.36 -0.04 3.20 2.62 2gpsA1 HIS 333 HD2 -0.07 -0.05 -0.13 -0.04 6.97 6.67 2gpsA1 HIS 333 HE1 -0.06 0.19 -0.06 -0.04 7.75 7.78 2gpsA1 ALA 334 H -0.52 0.75 0.41 -0.55 8.40 8.50 2gpsA1 ALA 334 HA -0.04 0.21 1.01 -0.75 4.34 4.77 2gpsA1 ALA 334 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 2gpsA1 VAL 335 H 0.03 0.70 0.36 -0.55 8.24 8.78 2gpsA1 VAL 335 HA 0.04 0.17 1.06 -0.75 4.13 4.65 2gpsA1 VAL 335 HB 0.10 -0.01 0.05 -0.04 2.12 2.22 2gpsA1 VAL 335 HG13 0.18 -0.01 -0.16 -0.04 0.97 0.94 2gpsA1 VAL 335 HG23 0.18 -0.01 -0.11 -0.04 0.95 0.96 2gpsA1 GLU 336 H 0.04 0.40 0.25 -0.55 8.60 8.75 2gpsA1 GLU 336 HA 0.04 0.33 1.21 -0.75 4.29 5.12 2gpsA1 GLU 336 HB2 -0.00 -0.02 -0.06 -0.04 2.09 1.97 2gpsA1 GLU 336 HB3 -0.01 -0.07 0.11 -0.04 1.99 1.98 2gpsA1 GLU 336 HG2 -0.00 0.02 -0.39 -0.04 2.34 1.93 2gpsA1 GLU 336 HG3 -0.01 0.03 -0.25 -0.04 2.34 2.08 2gpsA1 CYS 337 H 0.06 0.71 0.31 -0.55 8.50 9.03 2gpsA1 CYS 337 HA 0.01 0.23 1.06 -0.75 4.58 5.13 2gpsA1 CYS 337 HB2 0.08 -0.03 0.16 -0.04 2.97 3.14 2gpsA1 CYS 337 HB3 0.05 0.06 -0.01 -0.04 2.97 3.03 2gpsA1 ARG 338 H 0.00 0.54 0.18 -0.55 8.46 8.63 2gpsA1 ARG 338 HA 0.01 0.06 0.72 -0.75 4.34 4.38 2gpsA1 ARG 338 HB2 0.00 0.10 0.17 -0.04 1.90 2.13 2gpsA1 ARG 338 HB3 0.01 -0.07 -0.04 -0.04 1.80 1.66 2gpsA1 ARG 338 HG2 -0.03 -0.06 -0.05 -0.04 1.67 1.49 2gpsA1 ARG 338 HG3 -0.03 0.05 -0.13 -0.04 1.67 1.52 2gpsA1 ARG 338 HD2 -0.03 0.10 -0.02 -0.04 3.22 3.23 2gpsA1 ARG 338 HD3 -0.04 -0.10 -0.07 -0.04 3.22 2.97 2gpsA1 ILE 339 H 0.04 0.70 0.36 -0.55 8.25 8.79 2gpsA1 ILE 339 HA 0.10 0.15 0.92 -0.75 4.18 4.60 2gpsA1 ILE 339 HB 0.16 -0.13 0.07 -0.04 1.89 1.96 2gpsA1 ILE 339 HG12 0.20 0.05 -0.19 -0.04 1.49 1.52 2gpsA1 ILE 339 HG13 0.54 0.01 -0.17 -0.04 1.21 1.55 2gpsA1 ILE 339 HG23 0.20 0.00 -0.17 -0.04 0.93 0.92 2gpsA1 ILE 339 HD13 0.17 0.04 -0.31 -0.04 0.88 0.74 2gpsA1 ASN 340 H 0.08 0.12 0.12 -0.55 8.53 8.30 2gpsA1 ASN 340 HA 0.07 0.24 1.05 -0.75 4.76 5.37 2gpsA1 ASN 340 HB2 0.09 -0.07 -0.06 -0.04 2.88 2.79 2gpsA1 ASN 340 HB3 0.07 0.10 -0.25 -0.04 2.79 2.67 2gpsA1 ASN 340 HD21 0.04 0.05 -0.18 -0.04 7.03 6.90 2gpsA1 ASN 340 HD22 0.08 0.01 -0.14 -0.04 7.74 7.65 2gpsA1 ALA 341 H 0.08 0.61 0.24 -0.55 8.40 8.78 2gpsA1 ALA 341 HA 0.06 0.25 0.75 -0.75 4.34 4.64 2gpsA1 ALA 341 HB3 0.07 0.05 0.11 -0.04 1.41 1.60 2gpsA1 GLU 342 H 0.04 0.50 -0.01 -0.55 8.60 8.58 2gpsA1 GLU 342 HA 0.04 0.14 0.40 -0.75 4.29 4.12 2gpsA1 GLU 342 HB2 0.08 -0.09 -0.34 -0.04 2.09 1.69 2gpsA1 GLU 342 HB3 0.06 0.03 -0.45 -0.04 1.99 1.58 2gpsA1 GLU 342 HG2 0.10 0.08 -0.37 -0.04 2.34 2.11 2gpsA1 GLU 342 HG3 0.09 -0.05 -0.40 -0.04 2.34 1.93 2gpsA1 ASP 343 H -0.02 0.26 -0.17 -0.55 8.40 7.92 2gpsA1 ASP 343 HA -0.07 0.20 0.78 -0.75 4.63 4.79 2gpsA1 ASP 343 HB2 -0.05 0.12 0.02 -0.04 2.71 2.77 2gpsA1 ASP 343 HB3 -0.10 0.21 0.03 -0.04 2.70 2.80 2gpsA1 PRO 344 HA -0.38 0.06 0.09 -0.51 4.44 3.70 2gpsA1 PRO 344 HB2 -0.11 0.06 -0.00 -0.04 2.28 2.20 2gpsA1 PRO 344 HB3 -0.05 -0.09 0.06 -0.04 2.02 1.91 2gpsA1 PRO 344 HG2 -0.05 0.02 0.06 -0.04 2.03 2.02 2gpsA1 PRO 344 HG3 -0.03 0.34 0.05 -0.04 2.03 2.35 2gpsA1 PRO 344 HD2 -0.09 0.10 0.06 -0.04 3.68 3.71 2gpsA1 PRO 344 HD3 -0.06 0.20 0.00 -0.04 3.65 3.76 2gpsA1 ASN 345 H -0.35 -0.01 -1.11 -0.55 8.53 6.51 2gpsA1 ASN 345 HA -0.34 0.18 0.71 -0.75 4.76 4.55 2gpsA1 ASN 345 HB2 -0.13 -0.17 0.13 -0.04 2.88 2.67 2gpsA1 ASN 345 HB3 -0.10 0.04 0.06 -0.04 2.79 2.75 2gpsA1 ASN 345 HD21 -0.07 0.03 -0.08 -0.04 7.03 6.87 2gpsA1 ASN 345 HD22 -0.08 -0.01 -0.03 -0.04 7.74 7.58 2gpsA1 THR 346 H -0.13 0.11 0.05 -0.55 8.28 7.76 2gpsA1 THR 346 HA -0.01 0.06 0.56 -0.75 4.39 4.25 2gpsA1 THR 346 HB -0.01 0.04 0.13 -0.04 4.32 4.44 2gpsA1 THR 346 HG23 -0.04 0.00 0.09 -0.04 1.22 1.23 2gpsA1 PHE 347 H 0.19 0.21 0.24 -0.55 8.34 8.43 2gpsA1 PHE 347 HA 0.00 0.20 -0.05 -0.75 4.62 4.02 2gpsA1 PHE 347 HB2 0.00 -0.03 0.17 -0.04 3.15 3.25 2gpsA1 PHE 347 HB3 0.00 -0.09 0.22 -0.04 3.06 3.16 2gpsA1 PHE 347 HD2 0.00 -0.06 0.01 -0.04 7.28 7.19 2gpsA1 PHE 347 HE2 -0.00 -0.07 -0.04 -0.04 7.38 7.23 2gpsA1 PHE 347 HZ -0.00 0.01 -0.04 -0.04 7.32 7.24 2gpsA1 LEU 348 H 0.03 0.85 0.65 -0.55 8.37 9.36 2gpsA1 LEU 348 HA 0.07 0.17 1.08 -0.75 4.35 4.92 2gpsA1 LEU 348 HB2 0.03 0.01 0.06 -0.04 1.64 1.70 2gpsA1 LEU 348 HB3 0.03 0.06 0.05 -0.04 1.64 1.73 2gpsA1 LEU 348 HG 0.08 -0.12 -0.43 -0.04 1.64 1.12 2gpsA1 LEU 348 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 2gpsA1 LEU 348 HD23 0.05 0.03 0.05 -0.04 0.89 0.98 2gpsA1 PRO 349 HA 0.04 0.25 0.48 -0.51 4.44 4.69 2gpsA1 PRO 349 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 2gpsA1 PRO 349 HB3 0.02 0.10 0.10 -0.04 2.02 2.19 2gpsA1 PRO 349 HG2 0.03 0.07 0.11 -0.04 2.03 2.19 2gpsA1 PRO 349 HG3 0.04 -0.08 0.13 -0.04 2.03 2.08 2gpsA1 PRO 349 HD2 0.03 0.08 0.24 -0.04 3.68 3.99 2gpsA1 PRO 349 HD3 0.05 0.11 0.27 -0.04 3.65 4.04 2gpsA1 SER 350 H 0.02 0.53 -0.10 -0.55 8.46 8.36 2gpsA1 SER 350 HA -0.01 0.17 0.84 -0.75 4.49 4.75 2gpsA1 SER 350 HB2 -0.00 0.00 -0.32 -0.04 3.95 3.59 2gpsA1 SER 350 HB3 0.02 0.02 -0.15 -0.04 3.93 3.77 2gpsA1 PRO 351 HA -0.00 0.06 0.44 -0.51 4.44 4.43 2gpsA1 PRO 351 HB2 -0.08 -0.02 -0.06 -0.04 2.28 2.08 2gpsA1 PRO 351 HB3 -0.07 0.09 -0.51 -0.04 2.02 1.49 2gpsA1 PRO 351 HG2 -0.06 -0.01 -0.04 -0.04 2.03 1.87 2gpsA1 PRO 351 HG3 -0.09 -0.02 -0.03 -0.04 2.03 1.85 2gpsA1 PRO 351 HD2 -0.03 0.19 -0.03 -0.04 3.68 3.77 2gpsA1 PRO 351 HD3 -0.02 0.07 -0.30 -0.04 3.65 3.36 2gpsA1 GLY 352 H -0.05 0.72 0.26 -0.55 8.43 8.82 2gpsA1 GLY 352 HA2 -0.04 -0.07 0.32 -0.51 4.01 3.71 2gpsA1 GLY 352 HA3 -0.02 0.28 0.91 -0.51 4.01 4.67 2gpsA1 LYS 353 H -0.02 0.12 0.14 -0.55 8.42 8.10 2gpsA1 LYS 353 HA -0.05 0.11 0.53 -0.75 4.32 4.14 2gpsA1 LYS 353 HB2 -0.02 -0.06 0.08 -0.04 1.87 1.83 2gpsA1 LYS 353 HB3 -0.00 -0.04 0.00 -0.04 1.79 1.71 2gpsA1 LYS 353 HG2 0.01 0.05 -0.34 -0.04 1.46 1.14 2gpsA1 LYS 353 HG3 -0.03 0.09 -0.23 -0.04 1.46 1.25 2gpsA1 LYS 353 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.56 2gpsA1 LYS 353 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.54 2gpsA1 LYS 353 HE2 0.03 0.03 0.05 -0.04 2.99 3.05 2gpsA1 LYS 353 HE3 -0.00 0.05 0.02 -0.04 2.99 3.02 2gpsA1 ILE 354 H 0.00 0.80 0.27 -0.55 8.25 8.77 2gpsA1 ILE 354 HA 0.05 0.23 0.78 -0.75 4.18 4.49 2gpsA1 ILE 354 HB 0.04 0.01 0.21 -0.04 1.89 2.10 2gpsA1 ILE 354 HG12 0.07 -0.00 -0.09 -0.04 1.49 1.42 2gpsA1 ILE 354 HG13 0.05 0.07 -0.01 -0.04 1.21 1.28 2gpsA1 ILE 354 HG23 0.13 -0.04 -0.23 -0.04 0.93 0.75 2gpsA1 ILE 354 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.79 2gpsA1 THR 355 H 0.04 0.30 0.15 -0.55 8.28 8.23 2gpsA1 THR 355 HA 0.05 0.09 0.52 -0.75 4.39 4.29 2gpsA1 THR 355 HB 0.03 -0.00 0.03 -0.04 4.32 4.34 2gpsA1 THR 355 HG23 0.02 0.03 0.01 -0.04 1.22 1.24 2gpsA1 ARG 356 H 0.08 0.21 0.01 -0.55 8.46 8.20 2gpsA1 ARG 356 HA 0.11 0.15 0.79 -0.75 4.34 4.63 2gpsA1 ARG 356 HB2 0.04 0.09 -0.12 -0.04 1.90 1.87 2gpsA1 ARG 356 HB3 0.04 -0.08 -0.01 -0.04 1.80 1.72 2gpsA1 ARG 356 HG2 0.03 -0.03 -0.35 -0.04 1.67 1.28 2gpsA1 ARG 356 HG3 0.04 0.03 -0.06 -0.04 1.67 1.64 2gpsA1 ARG 356 HD2 -0.01 0.03 -0.08 -0.04 3.22 3.13 2gpsA1 ARG 356 HD3 0.01 0.00 -0.06 -0.04 3.22 3.13 2gpsA1 PHE 357 H 0.19 0.23 0.12 -0.55 8.34 8.33 2gpsA1 PHE 357 HA 0.02 0.49 1.00 -0.75 4.62 5.37 2gpsA1 PHE 357 HB2 0.04 0.02 -0.21 -0.04 3.15 2.97 2gpsA1 PHE 357 HB3 0.07 -0.15 -0.04 -0.04 3.06 2.90 2gpsA1 PHE 357 HD2 0.04 -0.01 -0.04 -0.04 7.28 7.22 2gpsA1 PHE 357 HE2 -0.02 0.01 -0.15 -0.04 7.38 7.17 2gpsA1 PHE 357 HZ -0.05 -0.00 -0.16 -0.04 7.32 7.06 2gpsA1 HIS 358 H -0.43 0.46 0.26 -0.55 8.41 8.16 2gpsA1 HIS 358 HA -0.56 0.11 0.83 -0.75 4.63 4.25 2gpsA1 HIS 358 HB2 -0.20 -0.04 -0.05 -0.04 3.26 2.93 2gpsA1 HIS 358 HB3 -0.27 0.07 0.12 -0.04 3.20 3.07 2gpsA1 HIS 358 HD2 -0.20 0.04 -0.27 -0.04 6.97 6.49 2gpsA1 HIS 358 HE1 -0.08 -0.05 -0.01 -0.04 7.75 7.57 2gpsA1 ALA 359 H -0.99 0.11 0.04 -0.55 8.40 7.02 2gpsA1 ALA 359 HA -1.03 0.08 0.60 -0.75 4.34 3.24 2gpsA1 ALA 359 HB3 -0.58 0.00 0.02 -0.04 1.41 0.81 2gpsA1 PRO 360 HA -0.15 0.09 0.40 -0.51 4.44 4.28 2gpsA1 PRO 360 HB2 -0.06 0.01 -0.01 -0.04 2.28 2.18 2gpsA1 PRO 360 HB3 -0.14 0.25 0.14 -0.04 2.02 2.23 2gpsA1 PRO 360 HG2 -0.12 -0.01 -0.12 -0.04 2.03 1.75 2gpsA1 PRO 360 HG3 -0.16 0.00 -0.06 -0.04 2.03 1.78 2gpsA1 PRO 360 HD2 -1.17 0.01 0.14 -0.04 3.68 2.62 2gpsA1 PRO 360 HD3 -0.67 0.15 0.13 -0.04 3.65 3.23 2gpsA1 GLY 361 H -0.03 0.20 0.17 -0.55 8.43 8.22 2gpsA1 GLY 361 HA2 0.02 0.19 0.69 -0.51 4.01 4.40 2gpsA1 GLY 361 HA3 -0.00 0.01 0.24 -0.51 4.01 3.75 2gpsA1 GLY 362 H 0.05 0.14 0.14 -0.55 8.43 8.21 2gpsA1 GLY 362 HA2 0.07 0.00 0.34 -0.51 4.01 3.91 2gpsA1 GLY 362 HA3 0.08 0.19 0.79 -0.51 4.01 4.56 2gpsA1 PHE 363 H 0.23 0.11 0.19 -0.55 8.34 8.32 2gpsA1 PHE 363 HA 0.03 0.04 0.34 -0.75 4.62 4.28 2gpsA1 PHE 363 HB2 0.03 -0.02 0.18 -0.04 3.15 3.30 2gpsA1 PHE 363 HB3 0.04 0.02 0.14 -0.04 3.06 3.22 2gpsA1 PHE 363 HD2 0.03 -0.03 0.08 -0.04 7.28 7.32 2gpsA1 PHE 363 HE2 0.03 0.01 0.01 -0.04 7.38 7.38 2gpsA1 PHE 363 HZ 0.04 0.01 -0.00 -0.04 7.32 7.33 2gpsA1 GLY 364 H 0.23 0.14 0.18 -0.55 8.43 8.44 2gpsA1 GLY 364 HA2 0.02 0.00 0.39 -0.51 4.01 3.91 2gpsA1 GLY 364 HA3 -0.02 0.17 0.41 -0.51 4.01 4.07 2gpsA1 VAL 365 H 0.11 0.31 -0.66 -0.55 8.24 7.45 2gpsA1 VAL 365 HA 0.10 0.04 0.62 -0.75 4.13 4.13 2gpsA1 VAL 365 HB 0.08 0.06 -0.29 -0.04 2.12 1.93 2gpsA1 VAL 365 HG13 0.09 -0.04 -0.42 -0.04 0.97 0.56 2gpsA1 VAL 365 HG23 0.06 0.03 -0.17 -0.04 0.95 0.83 2gpsA1 ARG 366 H 0.13 0.62 0.31 -0.55 8.46 8.97 2gpsA1 ARG 366 HA 0.13 0.12 0.76 -0.75 4.34 4.60 2gpsA1 ARG 366 HB2 0.07 0.05 -0.12 -0.04 1.90 1.85 2gpsA1 ARG 366 HB3 0.07 0.03 0.10 -0.04 1.80 1.96 2gpsA1 ARG 366 HG2 0.04 -0.06 -0.29 -0.04 1.67 1.32 2gpsA1 ARG 366 HG3 0.05 0.04 -0.02 -0.04 1.67 1.70 2gpsA1 ARG 366 HD2 0.02 0.05 -0.09 -0.04 3.22 3.15 2gpsA1 ARG 366 HD3 0.01 -0.04 -0.12 -0.04 3.22 3.03 2gpsA1 TRP 367 H 0.25 0.28 0.13 -0.55 7.97 8.08 2gpsA1 TRP 367 HA 0.03 0.16 1.04 -0.75 4.62 5.09 2gpsA1 TRP 367 HB2 0.03 0.04 -0.10 -0.04 3.23 3.16 2gpsA1 TRP 367 HB3 0.03 0.05 0.09 -0.04 3.23 3.37 2gpsA1 TRP 367 HD1 0.09 0.04 -0.08 -0.04 7.22 7.22 2gpsA1 TRP 367 HE1 0.22 0.02 -0.14 -0.04 10.20 10.26 2gpsA1 TRP 367 HE3 0.04 0.02 -0.04 -0.04 7.59 7.58 2gpsA1 TRP 367 HZ2 0.11 -0.03 -0.16 -0.04 7.44 7.32 2gpsA1 TRP 367 HZ3 0.05 -0.02 -0.21 -0.04 7.13 6.92 2gpsA1 TRP 367 HH2 0.10 -0.04 -0.19 -0.04 7.19 7.02 2gpsA1 GLU 368 H -0.52 0.66 0.28 -0.55 8.60 8.47 2gpsA1 GLU 368 HA -0.28 0.18 0.88 -0.75 4.29 4.31 2gpsA1 GLU 368 HB2 -0.24 -0.02 0.23 -0.04 2.09 2.02 2gpsA1 GLU 368 HB3 -0.19 -0.03 0.03 -0.04 1.99 1.76 2gpsA1 GLU 368 HG2 -0.09 0.03 -0.40 -0.04 2.34 1.84 2gpsA1 GLU 368 HG3 -0.11 -0.02 -0.11 -0.04 2.34 2.06 2gpsA1 SER 369 H -0.36 0.41 0.16 -0.55 8.46 8.13 2gpsA1 SER 369 HA -0.36 0.07 0.85 -0.75 4.49 4.29 2gpsA1 SER 369 HB2 -1.78 -0.01 -0.36 -0.04 3.95 1.77 2gpsA1 SER 369 HB3 -0.23 0.09 -0.10 -0.04 3.93 3.65 2gpsA1 HIS 370 H -0.36 0.22 0.19 -0.55 8.41 7.92 2gpsA1 HIS 370 HA -0.08 0.22 0.83 -0.75 4.63 4.84 2gpsA1 HIS 370 HB2 -0.10 -0.14 0.19 -0.04 3.26 3.17 2gpsA1 HIS 370 HB3 -0.10 -0.01 -0.16 -0.04 3.20 2.88 2gpsA1 HIS 370 HD2 -0.42 0.01 -0.06 -0.04 6.97 6.46 2gpsA1 HIS 370 HE1 -0.06 0.16 0.16 -0.04 7.75 7.97 2gpsA1 ILE 371 H -0.50 0.01 -0.08 -0.55 8.25 7.13 2gpsA1 ILE 371 HA -1.07 0.14 0.64 -0.75 4.18 3.14 2gpsA1 ILE 371 HB -0.50 0.02 0.09 -0.04 1.89 1.46 2gpsA1 ILE 371 HG12 -0.27 -0.09 -0.07 -0.04 1.49 1.02 2gpsA1 ILE 371 HG13 -1.09 0.05 -0.41 -0.04 1.21 -0.28 2gpsA1 ILE 371 HG23 -0.65 -0.00 0.02 -0.04 0.93 0.26 2gpsA1 ILE 371 HD13 0.03 0.01 -0.13 -0.04 0.88 0.75 2gpsA1 TYR 372 H -0.57 0.31 0.19 -0.55 8.29 7.67 2gpsA1 TYR 372 HA -0.37 0.05 0.34 -0.75 4.56 3.83 2gpsA1 TYR 372 HB2 0.03 0.02 0.09 -0.04 3.06 3.16 2gpsA1 TYR 372 HB3 -0.06 0.19 0.07 -0.04 2.98 3.13 2gpsA1 TYR 372 HD2 -0.03 0.27 -0.39 -0.04 7.15 6.96 2gpsA1 TYR 372 HE2 0.06 -0.02 -0.08 -0.04 6.85 6.78 2gpsA1 ALA 373 H 0.34 0.17 0.14 -0.55 8.40 8.50 2gpsA1 ALA 373 HA 0.18 0.04 0.37 -0.75 4.34 4.17 2gpsA1 ALA 373 HB3 0.20 0.03 0.16 -0.04 1.41 1.75 2gpsA1 GLY 374 H 0.10 0.62 0.25 -0.55 8.43 8.85 2gpsA1 GLY 374 HA2 0.08 -0.00 0.38 -0.51 4.01 3.96 2gpsA1 GLY 374 HA3 0.17 0.13 0.73 -0.51 4.01 4.53 2gpsA1 TYR 375 H -0.05 0.45 -0.21 -0.55 8.29 7.94 2gpsA1 TYR 375 HA -0.22 0.05 0.42 -0.75 4.56 4.06 2gpsA1 TYR 375 HB2 -1.60 0.05 0.08 -0.04 3.06 1.55 2gpsA1 TYR 375 HB3 -0.51 -0.05 0.18 -0.04 2.98 2.56 2gpsA1 TYR 375 HD2 -0.28 0.05 -0.13 -0.04 7.15 6.75 2gpsA1 TYR 375 HE2 0.05 -0.06 -0.12 -0.04 6.85 6.68 2gpsA1 THR 376 H -0.78 0.18 0.14 -0.55 8.28 7.26 2gpsA1 THR 376 HA -0.19 0.20 0.75 -0.75 4.39 4.41 2gpsA1 THR 376 HB -0.25 -0.03 0.14 -0.04 4.32 4.14 2gpsA1 THR 376 HG23 -0.10 -0.02 -0.29 -0.04 1.22 0.76 2gpsA1 VAL 377 H -0.08 0.53 0.18 -0.55 8.24 8.32 2gpsA1 VAL 377 HA 0.10 0.03 0.55 -0.75 4.13 4.05 2gpsA1 VAL 377 HB 0.04 0.06 0.18 -0.04 2.12 2.35 2gpsA1 VAL 377 HG13 0.13 0.03 -0.08 -0.04 0.97 1.00 2gpsA1 VAL 377 HG23 0.21 -0.02 -0.00 -0.04 0.95 1.09 2gpsA1 PRO 378 HA -0.09 0.14 0.56 -0.51 4.44 4.54 2gpsA1 PRO 378 HB2 0.11 -0.18 0.09 -0.04 2.28 2.26 2gpsA1 PRO 378 HB3 0.15 0.10 0.16 -0.04 2.02 2.39 2gpsA1 PRO 378 HG2 0.33 -0.04 0.02 -0.04 2.03 2.29 2gpsA1 PRO 378 HG3 0.40 0.01 0.06 -0.04 2.03 2.46 2gpsA1 PRO 378 HD2 0.25 0.05 0.23 -0.04 3.68 4.17 2gpsA1 PRO 378 HD3 0.07 0.32 0.33 -0.04 3.65 4.33 2gpsA1 PRO 379 HA -0.17 0.19 0.48 -0.51 4.44 4.42 2gpsA1 PRO 379 HB2 -0.36 0.03 -0.03 -0.04 2.28 1.88 2gpsA1 PRO 379 HB3 -0.26 0.06 0.09 -0.04 2.02 1.87 2gpsA1 PRO 379 HG2 -1.83 -0.04 0.05 -0.04 2.03 0.16 2gpsA1 PRO 379 HG3 -0.56 0.05 0.07 -0.04 2.03 1.55 2gpsA1 PRO 379 HD2 -0.65 0.02 0.24 -0.04 3.68 3.25 2gpsA1 PRO 379 HD3 -0.29 0.18 0.20 -0.04 3.65 3.69 2gpsA1 TYR 380 H -0.67 -0.03 -0.23 -0.55 8.29 6.80 2gpsA1 TYR 380 HA -0.13 0.09 0.24 -0.75 4.56 4.01 2gpsA1 TYR 380 HB2 -1.17 -0.16 0.15 -0.04 3.06 1.84 2gpsA1 TYR 380 HB3 -0.33 -0.07 0.01 -0.04 2.98 2.55 2gpsA1 TYR 380 HD2 -0.28 0.01 -0.00 -0.04 7.15 6.84 2gpsA1 TYR 380 HE2 -0.05 0.05 0.04 -0.04 6.85 6.84 2gpsA1 TYR 381 H -0.57 -0.03 0.03 -0.55 8.29 7.16 2gpsA1 TYR 381 HA 0.19 -0.05 0.20 -0.75 4.56 4.14 2gpsA1 TYR 381 HB2 0.16 0.13 0.01 -0.04 3.06 3.33 2gpsA1 TYR 381 HB3 0.20 -0.08 0.14 -0.04 2.98 3.20 2gpsA1 TYR 381 HD2 0.27 0.04 0.03 -0.04 7.15 7.44 2gpsA1 TYR 381 HE2 0.23 -0.02 -0.01 -0.04 6.85 7.01 2gpsA1 ASP 382 H 0.22 -0.04 0.14 -0.55 8.40 8.17 2gpsA1 ASP 382 HA 0.08 0.08 0.44 -0.75 4.63 4.48 2gpsA1 ASP 382 HB2 0.04 0.01 0.16 -0.04 2.71 2.88 2gpsA1 ASP 382 HB3 0.09 -0.01 0.09 -0.04 2.70 2.83 2gpsA1 SER 383 H 0.06 0.08 0.16 -0.55 8.46 8.21 2gpsA1 SER 383 HA 0.08 0.28 0.51 -0.75 4.49 4.61 2gpsA1 SER 383 HB2 0.07 0.03 -0.01 -0.04 3.95 3.99 2gpsA1 SER 383 HB3 0.06 0.09 0.12 -0.04 3.93 4.15 2gpsA1 MET 384 H 0.07 -0.01 -0.31 -0.55 8.47 7.68 2gpsA1 MET 384 HA 0.06 0.15 0.55 -0.75 4.52 4.53 2gpsA1 MET 384 HB2 0.04 -0.03 0.02 -0.04 2.15 2.14 2gpsA1 MET 384 HB3 0.07 -0.06 0.04 -0.04 2.03 2.04 2gpsA1 MET 384 HG2 0.03 -0.02 -0.04 -0.04 2.63 2.56 2gpsA1 MET 384 HG3 0.02 0.02 -0.05 -0.04 2.56 2.51 2gpsA1 MET 384 HE3 0.09 -0.02 -0.15 -0.04 2.10 1.99 2gpsA1 ILE 385 H 0.06 0.79 0.51 -0.55 8.25 9.06 2gpsA1 ILE 385 HA 0.15 0.12 0.93 -0.75 4.18 4.63 2gpsA1 ILE 385 HB -0.07 -0.07 0.06 -0.04 1.89 1.78 2gpsA1 ILE 385 HG12 0.08 0.12 -0.18 -0.04 1.49 1.47 2gpsA1 ILE 385 HG13 0.11 -0.03 -0.24 -0.04 1.21 1.01 2gpsA1 ILE 385 HG23 0.11 0.04 -0.12 -0.04 0.93 0.92 2gpsA1 ILE 385 HD13 0.09 0.01 -0.22 -0.04 0.88 0.72 2gpsA1 GLY 386 H -0.01 0.32 0.32 -0.55 8.43 8.52 2gpsA1 GLY 386 HA2 -0.32 0.13 0.52 -0.51 4.01 3.83 2gpsA1 GLY 386 HA3 -0.51 0.07 0.46 -0.51 4.01 3.52 2gpsA1 LYS 387 H -0.49 0.78 0.36 -0.55 8.42 8.52 2gpsA1 LYS 387 HA -0.06 0.20 0.95 -0.75 4.32 4.65 2gpsA1 LYS 387 HB2 -0.15 -0.01 0.10 -0.04 1.87 1.77 2gpsA1 LYS 387 HB3 -0.08 0.03 -0.11 -0.04 1.79 1.59 2gpsA1 LYS 387 HG2 -0.05 0.03 -0.08 -0.04 1.46 1.31 2gpsA1 LYS 387 HG3 -0.07 -0.08 -0.38 -0.04 1.46 0.89 2gpsA1 LYS 387 HD2 -0.08 0.00 -0.20 -0.04 1.69 1.38 2gpsA1 LYS 387 HD3 -0.04 -0.07 -0.20 -0.04 1.68 1.32 2gpsA1 LYS 387 HE2 -0.04 -0.09 -0.13 -0.04 2.99 2.69 2gpsA1 LYS 387 HE3 -0.11 0.00 -0.07 -0.04 2.99 2.77 2gpsA1 LEU 388 H 0.09 0.61 0.19 -0.55 8.37 8.71 2gpsA1 LEU 388 HA 0.33 0.22 1.00 -0.75 4.35 5.14 2gpsA1 LEU 388 HB2 0.58 -0.04 -0.01 -0.04 1.64 2.13 2gpsA1 LEU 388 HB3 0.21 0.02 0.20 -0.04 1.64 2.03 2gpsA1 LEU 388 HG 0.17 -0.02 -0.24 -0.04 1.64 1.51 2gpsA1 LEU 388 HD13 0.31 0.05 -0.08 -0.04 0.93 1.16 2gpsA1 LEU 388 HD23 0.11 -0.01 -0.15 -0.04 0.89 0.80 2gpsA1 ILE 389 H 0.13 0.81 0.30 -0.55 8.25 8.94 2gpsA1 ILE 389 HA 0.06 0.24 1.10 -0.75 4.18 4.83 2gpsA1 ILE 389 HB 0.04 0.01 0.05 -0.04 1.89 1.96 2gpsA1 ILE 389 HG12 -0.03 -0.08 -0.21 -0.04 1.49 1.13 2gpsA1 ILE 389 HG13 -0.00 -0.05 -0.50 -0.04 1.21 0.62 2gpsA1 ILE 389 HG23 0.03 0.00 -0.28 -0.04 0.93 0.64 2gpsA1 ILE 389 HD13 -0.04 0.03 -0.20 -0.04 0.88 0.63 2gpsA1 CYS 390 H 0.08 0.51 0.33 -0.55 8.50 8.87 2gpsA1 CYS 390 HA 0.09 0.32 1.07 -0.75 4.58 5.32 2gpsA1 CYS 390 HB2 0.07 -0.05 0.13 -0.04 2.97 3.08 2gpsA1 CYS 390 HB3 0.05 0.06 -0.01 -0.04 2.97 3.03 2gpsA1 TYR 391 H 0.14 0.64 0.32 -0.55 8.29 8.84 2gpsA1 TYR 391 HA -0.01 0.20 1.07 -0.75 4.56 5.06 2gpsA1 TYR 391 HB2 -0.02 -0.03 0.03 -0.04 3.06 3.00 2gpsA1 TYR 391 HB3 -0.06 -0.06 0.19 -0.04 2.98 3.01 2gpsA1 TYR 391 HD2 -0.10 -0.13 -0.22 -0.04 7.15 6.66 2gpsA1 TYR 391 HE2 -0.05 0.04 -0.19 -0.04 6.85 6.61 2gpsA1 GLY 392 H -0.66 0.81 0.43 -0.55 8.43 8.46 2gpsA1 GLY 392 HA2 -0.22 0.17 0.72 -0.51 4.01 4.17 2gpsA1 GLY 392 HA3 -0.21 -0.08 0.31 -0.51 4.01 3.52 2gpsA1 GLU 393 H -0.15 0.14 0.17 -0.55 8.60 8.21 2gpsA1 GLU 393 HA -0.12 0.17 0.72 -0.75 4.29 4.30 2gpsA1 GLU 393 HB2 -0.03 0.03 0.10 -0.04 2.09 2.15 2gpsA1 GLU 393 HB3 -0.02 0.07 0.14 -0.04 1.99 2.14 2gpsA1 GLU 393 HG2 -0.06 0.00 0.14 -0.04 2.34 2.38 2gpsA1 GLU 393 HG3 -0.07 -0.11 0.03 -0.04 2.34 2.15 2gpsA1 ASN 394 H -0.13 0.03 -0.01 -0.55 8.53 7.87 2gpsA1 ASN 394 HA -0.10 0.28 0.38 -0.75 4.76 4.56 2gpsA1 ASN 394 HB2 -0.12 -0.05 0.18 -0.04 2.88 2.85 2gpsA1 ASN 394 HB3 -0.08 0.20 -0.05 -0.04 2.79 2.82 2gpsA1 ASN 394 HD21 -0.05 0.04 -0.02 -0.04 7.03 6.96 2gpsA1 ASN 394 HD22 -0.06 0.13 -0.11 -0.04 7.74 7.66 2gpsA1 ARG 395 H -0.29 0.23 0.12 -0.55 8.46 7.97 2gpsA1 ARG 395 HA -0.38 0.11 0.42 -0.75 4.34 3.74 2gpsA1 ARG 395 HB2 -0.95 0.06 0.12 -0.04 1.90 1.08 2gpsA1 ARG 395 HB3 -0.36 0.00 0.14 -0.04 1.80 1.54 2gpsA1 ARG 395 HG2 -0.31 0.08 -0.13 -0.04 1.67 1.27 2gpsA1 ARG 395 HG3 -0.39 -0.04 0.04 -0.04 1.67 1.24 2gpsA1 ARG 395 HD2 -0.44 -0.03 0.04 -0.04 3.22 2.76 2gpsA1 ARG 395 HD3 -0.31 0.11 0.01 -0.04 3.22 2.99 2gpsA1 ASP 396 H -0.16 0.09 -0.04 -0.55 8.40 7.74 2gpsA1 ASP 396 HA -0.10 0.18 0.42 -0.75 4.63 4.38 2gpsA1 ASP 396 HB2 -0.08 -0.09 0.07 -0.04 2.71 2.58 2gpsA1 ASP 396 HB3 -0.06 0.08 -0.01 -0.04 2.70 2.68 2gpsA1 VAL 397 H -0.08 0.03 -0.20 -0.55 8.24 7.44 2gpsA1 VAL 397 HA -0.03 0.13 0.35 -0.75 4.13 3.82 2gpsA1 VAL 397 HB -0.07 -0.14 0.11 -0.04 2.12 1.98 2gpsA1 VAL 397 HG13 -0.07 0.02 -0.04 -0.04 0.97 0.83 2gpsA1 VAL 397 HG23 -0.03 0.03 0.03 -0.04 0.95 0.94 2gpsA1 ALA 398 H -0.07 0.26 -0.41 -0.55 8.40 7.64 2gpsA1 ALA 398 HA -0.03 0.11 0.26 -0.75 4.34 3.92 2gpsA1 ALA 398 HB3 0.00 0.04 -0.01 -0.04 1.41 1.41 2gpsA1 ILE 399 H -0.01 0.71 0.05 -0.55 8.25 8.45 2gpsA1 ILE 399 HA 0.10 -0.05 0.36 -0.75 4.18 3.83 2gpsA1 ILE 399 HB -0.02 0.08 0.15 -0.04 1.89 2.05 2gpsA1 ILE 399 HG12 0.11 -0.08 0.03 -0.04 1.49 1.51 2gpsA1 ILE 399 HG13 -0.02 0.06 0.13 -0.04 1.21 1.34 2gpsA1 ILE 399 HG23 0.11 -0.02 -0.02 -0.04 0.93 0.96 2gpsA1 ILE 399 HD13 -0.33 -0.02 -0.07 -0.04 0.88 0.42 2gpsA1 ALA 400 H -0.00 0.40 -0.52 -0.55 8.40 7.73 2gpsA1 ALA 400 HA 0.02 0.03 0.41 -0.75 4.34 4.05 2gpsA1 ALA 400 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 2gpsA1 ARG 401 H 0.01 0.47 -0.13 -0.55 8.46 8.26 2gpsA1 ARG 401 HA 0.03 0.03 0.53 -0.75 4.34 4.17 2gpsA1 ARG 401 HB2 0.01 0.17 0.24 -0.04 1.90 2.29 2gpsA1 ARG 401 HB3 0.04 -0.09 -0.04 -0.04 1.80 1.67 2gpsA1 ARG 401 HG2 0.04 0.00 0.02 -0.04 1.67 1.68 2gpsA1 ARG 401 HG3 0.02 -0.06 0.06 -0.04 1.67 1.65 2gpsA1 ARG 401 HD2 -0.03 0.03 0.03 -0.04 3.22 3.21 2gpsA1 ARG 401 HD3 0.01 -0.02 0.06 -0.04 3.22 3.22 2gpsA1 MET 402 H 0.05 0.45 0.01 -0.55 8.47 8.43 2gpsA1 MET 402 HA 0.06 -0.04 0.43 -0.75 4.52 4.22 2gpsA1 MET 402 HB2 0.07 -0.00 0.04 -0.04 2.15 2.22 2gpsA1 MET 402 HB3 0.08 0.11 0.04 -0.04 2.03 2.22 2gpsA1 MET 402 HG2 0.08 -0.01 -0.12 -0.04 2.63 2.53 2gpsA1 MET 402 HG3 0.06 0.01 -0.27 -0.04 2.56 2.33 2gpsA1 MET 402 HE3 0.08 -0.07 -0.04 -0.04 2.10 2.03 2gpsA1 LYS 403 H 0.05 0.58 -0.24 -0.55 8.42 8.26 2gpsA1 LYS 403 HA 0.04 -0.01 0.38 -0.75 4.32 3.98 2gpsA1 LYS 403 HB2 0.05 0.13 0.11 -0.04 1.87 2.12 2gpsA1 LYS 403 HB3 0.03 0.10 0.09 -0.04 1.79 1.96 2gpsA1 LYS 403 HG2 0.03 -0.05 -0.09 -0.04 1.46 1.31 2gpsA1 LYS 403 HG3 0.04 -0.00 -0.00 -0.04 1.46 1.45 2gpsA1 LYS 403 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.61 2gpsA1 LYS 403 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 2gpsA1 LYS 403 HE2 0.05 0.05 -0.12 -0.04 2.99 2.92 2gpsA1 LYS 403 HE3 0.05 0.09 -0.05 -0.04 2.99 3.04 2gpsA1 ASN 404 H 0.03 0.39 -0.33 -0.55 8.53 8.07 2gpsA1 ASN 404 HA 0.01 0.05 0.62 -0.75 4.76 4.68 2gpsA1 ASN 404 HB2 0.02 0.16 0.17 -0.04 2.88 3.19 2gpsA1 ASN 404 HB3 0.01 -0.07 0.05 -0.04 2.79 2.74 2gpsA1 ASN 404 HD21 0.02 -0.06 0.01 -0.04 7.03 6.96 2gpsA1 ASN 404 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 2gpsA1 ALA 405 H 0.03 0.58 0.07 -0.55 8.40 8.53 2gpsA1 ALA 405 HA -0.01 0.02 0.57 -0.75 4.34 4.17 2gpsA1 ALA 405 HB3 0.03 -0.00 0.00 -0.04 1.41 1.41 2gpsA1 LEU 406 H 0.02 0.60 -0.23 -0.55 8.37 8.20 2gpsA1 LEU 406 HA -0.00 -0.04 0.25 -0.75 4.35 3.81 2gpsA1 LEU 406 HB2 0.02 0.24 0.08 -0.04 1.64 1.94 2gpsA1 LEU 406 HB3 0.02 -0.08 -0.09 -0.04 1.64 1.44 2gpsA1 LEU 406 HG 0.05 0.07 -0.03 -0.04 1.64 1.68 2gpsA1 LEU 406 HD13 0.03 -0.02 -0.27 -0.04 0.93 0.62 2gpsA1 LEU 406 HD23 0.06 -0.04 -0.07 -0.04 0.89 0.80 2gpsA1 GLN 407 H -0.00 0.27 -0.20 -0.55 8.47 7.99 2gpsA1 GLN 407 HA -0.01 0.03 0.49 -0.75 4.36 4.11 2gpsA1 GLN 407 HB2 -0.01 0.08 0.14 -0.04 2.15 2.32 2gpsA1 GLN 407 HB3 -0.01 -0.01 -0.07 -0.04 2.02 1.88 2gpsA1 GLN 407 HG2 -0.00 -0.04 0.01 -0.04 2.40 2.32 2gpsA1 GLN 407 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.35 2gpsA1 GLN 407 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2gpsA1 GLN 407 HE22 0.00 -0.06 -0.08 -0.04 7.69 7.51 2gpsA1 GLU 408 H -0.03 0.34 -0.23 -0.55 8.60 8.13 2gpsA1 GLU 408 HA -0.03 -0.05 0.22 -0.75 4.29 3.67 2gpsA1 GLU 408 HB2 -0.07 0.07 0.13 -0.04 2.09 2.19 2gpsA1 GLU 408 HB3 -0.01 -0.06 -0.01 -0.04 1.99 1.86 2gpsA1 GLU 408 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 2gpsA1 GLU 408 HG3 -0.01 0.35 0.18 -0.04 2.34 2.81 2gpsA1 LEU 409 H -0.10 0.25 -0.45 -0.55 8.37 7.53 2gpsA1 LEU 409 HA -0.31 0.09 0.27 -0.75 4.35 3.64 2gpsA1 LEU 409 HB2 -0.21 -0.02 0.06 -0.04 1.64 1.43 2gpsA1 LEU 409 HB3 -0.09 0.18 0.10 -0.04 1.64 1.79 2gpsA1 LEU 409 HG -0.08 -0.07 -0.28 -0.04 1.64 1.17 2gpsA1 LEU 409 HD13 -0.58 -0.00 -0.08 -0.04 0.93 0.23 2gpsA1 LEU 409 HD23 0.01 -0.04 -0.11 -0.04 0.89 0.71 2gpsA1 ILE 410 H -0.31 0.48 0.28 -0.55 8.25 8.16 2gpsA1 ILE 410 HA -0.05 0.16 0.85 -0.75 4.18 4.39 2gpsA1 ILE 410 HB -0.10 -0.15 0.20 -0.04 1.89 1.79 2gpsA1 ILE 410 HG12 -0.05 -0.02 0.01 -0.04 1.49 1.39 2gpsA1 ILE 410 HG13 -0.07 0.44 -0.35 -0.04 1.21 1.19 2gpsA1 ILE 410 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.66 2gpsA1 ILE 410 HD13 -0.08 -0.04 -0.04 -0.04 0.88 0.68 2gpsA1 ILE 411 H 0.03 0.26 0.01 -0.55 8.25 7.99 2gpsA1 ILE 411 HA 0.19 0.22 0.75 -0.75 4.18 4.60 2gpsA1 ILE 411 HB 0.11 -0.04 0.08 -0.04 1.89 2.00 2gpsA1 ILE 411 HG12 0.52 0.01 -0.09 -0.04 1.49 1.89 2gpsA1 ILE 411 HG13 0.19 -0.04 -0.70 -0.04 1.21 0.62 2gpsA1 ILE 411 HG23 0.13 -0.01 -0.14 -0.04 0.93 0.88 2gpsA1 ILE 411 HD13 0.27 -0.02 -0.17 -0.04 0.88 0.92 2gpsA1 ASP 412 H 0.09 0.57 0.25 -0.55 8.40 8.76 2gpsA1 ASP 412 HA 0.04 0.24 0.99 -0.75 4.63 5.14 2gpsA1 ASP 412 HB2 0.04 -0.13 0.10 -0.04 2.71 2.67 2gpsA1 ASP 412 HB3 0.02 -0.00 0.11 -0.04 2.70 2.79 2gpsA1 GLY 413 H 0.02 0.20 0.18 -0.55 8.43 8.28 2gpsA1 GLY 413 HA2 0.02 -0.01 0.41 -0.51 4.01 3.92 2gpsA1 GLY 413 HA3 0.03 0.19 0.92 -0.51 4.01 4.63 2gpsA1 ILE 414 H 0.03 0.15 -0.27 -0.55 8.25 7.61 2gpsA1 ILE 414 HA 0.01 0.16 0.53 -0.75 4.18 4.13 2gpsA1 ILE 414 HB 0.03 0.19 0.10 -0.04 1.89 2.17 2gpsA1 ILE 414 HG12 0.05 -0.12 -0.29 -0.04 1.49 1.09 2gpsA1 ILE 414 HG13 0.05 0.05 -0.34 -0.04 1.21 0.93 2gpsA1 ILE 414 HG23 0.02 0.01 -0.47 -0.04 0.93 0.45 2gpsA1 ILE 414 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.77 2gpsA1 LYS 415 H 0.01 0.16 0.11 -0.55 8.42 8.14 2gpsA1 LYS 415 HA 0.00 0.03 0.83 -0.75 4.32 4.43 2gpsA1 LYS 415 HB2 -0.01 0.10 0.06 -0.04 1.87 1.97 2gpsA1 LYS 415 HB3 -0.02 -0.08 0.25 -0.04 1.79 1.90 2gpsA1 LYS 415 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 2gpsA1 LYS 415 HG3 -0.02 0.00 0.04 -0.04 1.46 1.43 2gpsA1 LYS 415 HD2 -0.03 -0.04 0.10 -0.04 1.69 1.67 2gpsA1 LYS 415 HD3 -0.01 0.02 0.06 -0.04 1.68 1.71 2gpsA1 LYS 415 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 2gpsA1 LYS 415 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 2gpsA1 THR 416 H 0.01 0.13 0.28 -0.55 8.28 8.15 2gpsA1 THR 416 HA 0.05 0.36 0.95 -0.75 4.39 4.99 2gpsA1 THR 416 HB 0.07 -0.25 0.00 -0.04 4.32 4.10 2gpsA1 THR 416 HG23 0.09 0.06 -0.11 -0.04 1.22 1.22 2gpsA1 ASN 417 H 0.06 0.32 0.18 -0.55 8.53 8.55 2gpsA1 ASN 417 HA 0.04 0.11 0.53 -0.75 4.76 4.69 2gpsA1 ASN 417 HB2 0.11 0.02 0.14 -0.04 2.88 3.11 2gpsA1 ASN 417 HB3 0.10 0.03 0.05 -0.04 2.79 2.92 2gpsA1 ASN 417 HD21 0.06 0.79 0.18 -0.04 7.03 8.02 2gpsA1 ASN 417 HD22 0.07 -0.07 0.05 -0.04 7.74 7.74 2gpsA1 VAL 418 H 0.05 0.16 -0.70 -0.55 8.24 7.19 2gpsA1 VAL 418 HA 0.05 0.08 0.45 -0.75 4.13 3.96 2gpsA1 VAL 418 HB 0.03 0.01 0.08 -0.04 2.12 2.20 2gpsA1 VAL 418 HG13 0.02 0.06 -0.12 -0.04 0.97 0.88 2gpsA1 VAL 418 HG23 0.07 -0.00 -0.06 -0.04 0.95 0.92 2gpsA1 ASP 419 H 0.01 0.21 0.02 -0.55 8.40 8.10 2gpsA1 ASP 419 HA 0.01 0.09 0.36 -0.75 4.63 4.34 2gpsA1 ASP 419 HB2 -0.00 -0.01 0.09 -0.04 2.71 2.74 2gpsA1 ASP 419 HB3 -0.00 0.05 0.03 -0.04 2.70 2.73 2gpsA1 LEU 420 H 0.03 0.05 -0.58 -0.55 8.37 7.32 2gpsA1 LEU 420 HA 0.03 0.08 0.38 -0.75 4.35 4.10 2gpsA1 LEU 420 HB2 0.07 0.02 0.06 -0.04 1.64 1.75 2gpsA1 LEU 420 HB3 0.07 0.13 0.11 -0.04 1.64 1.91 2gpsA1 LEU 420 HG 0.05 -0.02 -0.29 -0.04 1.64 1.34 2gpsA1 LEU 420 HD13 0.11 0.01 -0.04 -0.04 0.93 0.97 2gpsA1 LEU 420 HD23 0.19 -0.00 -0.06 -0.04 0.89 0.98 2gpsA1 GLN 421 H 0.03 0.51 0.09 -0.55 8.47 8.55 2gpsA1 GLN 421 HA -0.02 -0.04 0.33 -0.75 4.36 3.87 2gpsA1 GLN 421 HB2 0.03 0.08 0.14 -0.04 2.15 2.35 2gpsA1 GLN 421 HB3 0.02 -0.05 -0.02 -0.04 2.02 1.93 2gpsA1 GLN 421 HG2 0.04 0.19 0.10 -0.04 2.40 2.68 2gpsA1 GLN 421 HG3 0.05 -0.02 -0.07 -0.04 2.39 2.31 2gpsA1 GLN 421 HE21 -0.06 -0.01 -0.01 -0.04 6.97 6.85 2gpsA1 GLN 421 HE22 -0.03 -0.02 0.07 -0.04 7.69 7.67 2gpsA1 ILE 422 H 0.02 0.63 -0.30 -0.55 8.25 8.04 2gpsA1 ILE 422 HA 0.02 0.04 0.55 -0.75 4.18 4.03 2gpsA1 ILE 422 HB 0.01 0.12 0.06 -0.04 1.89 2.05 2gpsA1 ILE 422 HG12 0.02 0.02 -0.07 -0.04 1.49 1.41 2gpsA1 ILE 422 HG13 0.02 -0.01 -0.08 -0.04 1.21 1.10 2gpsA1 ILE 422 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.80 2gpsA1 ILE 422 HD13 0.01 -0.01 -0.24 -0.04 0.88 0.60 2gpsA1 ARG 423 H 0.02 0.46 -0.08 -0.55 8.46 8.30 2gpsA1 ARG 423 HA 0.03 0.09 0.52 -0.75 4.34 4.22 2gpsA1 ARG 423 HB2 0.03 -0.03 0.09 -0.04 1.90 1.95 2gpsA1 ARG 423 HB3 0.02 -0.01 0.08 -0.04 1.80 1.85 2gpsA1 ARG 423 HG2 0.02 0.08 0.19 -0.04 1.67 1.93 2gpsA1 ARG 423 HG3 0.03 -0.01 -0.11 -0.04 1.67 1.55 2gpsA1 ARG 423 HD2 0.03 0.00 -0.04 -0.04 3.22 3.17 2gpsA1 ARG 423 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 2gpsA1 ILE 424 H -0.02 0.41 -0.27 -0.55 8.25 7.81 2gpsA1 ILE 424 HA -0.03 0.07 0.57 -0.75 4.18 4.04 2gpsA1 ILE 424 HB -0.17 0.07 0.09 -0.04 1.89 1.85 2gpsA1 ILE 424 HG12 -0.05 -0.05 -0.05 -0.04 1.49 1.31 2gpsA1 ILE 424 HG13 -0.02 0.11 -0.09 -0.04 1.21 1.17 2gpsA1 ILE 424 HG23 -0.56 -0.03 -0.15 -0.04 0.93 0.15 2gpsA1 ILE 424 HD13 -0.06 -0.03 -0.15 -0.04 0.88 0.60 2gpsA1 MET 425 H -0.06 0.53 -0.04 -0.55 8.47 8.36 2gpsA1 MET 425 HA 0.20 -0.03 0.35 -0.75 4.52 4.28 2gpsA1 MET 425 HB2 0.05 0.15 0.04 -0.04 2.15 2.34 2gpsA1 MET 425 HB3 0.12 -0.02 0.07 -0.04 2.03 2.15 2gpsA1 MET 425 HG2 -0.03 0.19 0.14 -0.04 2.63 2.89 2gpsA1 MET 425 HG3 0.04 -0.03 -0.09 -0.04 2.56 2.43 2gpsA1 MET 425 HE3 -0.12 -0.01 -0.08 -0.04 2.10 1.85 2gpsA1 ASN 426 H 0.05 0.20 -0.87 -0.55 8.53 7.36 2gpsA1 ASN 426 HA 0.08 0.09 0.66 -0.75 4.76 4.83 2gpsA1 ASN 426 HB2 0.04 0.32 0.12 -0.04 2.88 3.32 2gpsA1 ASN 426 HB3 0.04 -0.07 0.18 -0.04 2.79 2.91 2gpsA1 ASN 426 HD21 0.03 -0.04 -0.01 -0.04 7.03 6.97 2gpsA1 ASN 426 HD22 0.04 -0.03 0.04 -0.04 7.74 7.76 2gpsA1 ASP 427 H 0.16 0.42 -0.45 -0.55 8.40 7.99 2gpsA1 ASP 427 HA 0.11 0.18 1.07 -0.75 4.63 5.23 2gpsA1 ASP 427 HB2 0.12 0.22 0.18 -0.04 2.71 3.19 2gpsA1 ASP 427 HB3 0.19 -0.02 0.25 -0.04 2.70 3.08 2gpsA1 GLU 428 H 0.08 0.28 0.09 -0.55 8.60 8.50 2gpsA1 GLU 428 HA 0.05 0.09 0.35 -0.75 4.29 4.02 2gpsA1 GLU 428 HB2 0.03 0.03 0.04 -0.04 2.09 2.14 2gpsA1 GLU 428 HB3 0.04 0.07 0.12 -0.04 1.99 2.18 2gpsA1 GLU 428 HG2 0.09 -0.17 0.07 -0.04 2.34 2.29 2gpsA1 GLU 428 HG3 0.05 0.04 0.02 -0.04 2.34 2.41 2gpsA1 ASN 429 H 0.11 0.08 -0.26 -0.55 8.53 7.91 2gpsA1 ASN 429 HA 0.04 0.12 0.45 -0.75 4.76 4.61 2gpsA1 ASN 429 HB2 -0.02 -0.01 0.04 -0.04 2.88 2.84 2gpsA1 ASN 429 HB3 -0.05 0.03 -0.03 -0.04 2.79 2.70 2gpsA1 ASN 429 HD21 0.16 0.05 0.01 -0.04 7.03 7.20 2gpsA1 ASN 429 HD22 0.39 0.01 0.02 -0.04 7.74 8.12 2gpsA1 PHE 430 H 0.10 0.11 -0.07 -0.55 8.34 7.93 2gpsA1 PHE 430 HA -0.15 -0.06 0.45 -0.75 4.62 4.11 2gpsA1 PHE 430 HB2 -0.12 -0.07 0.09 -0.04 3.15 3.01 2gpsA1 PHE 430 HB3 -0.03 0.20 0.16 -0.04 3.06 3.34 2gpsA1 PHE 430 HD2 -0.04 0.03 -0.04 -0.04 7.28 7.19 2gpsA1 PHE 430 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.28 2gpsA1 PHE 430 HZ 0.02 -0.04 -0.05 -0.04 7.32 7.20 2gpsA1 GLN 431 H 0.05 0.64 -0.23 -0.55 8.47 8.39 2gpsA1 GLN 431 HA -0.25 -0.01 0.41 -0.75 4.36 3.76 2gpsA1 GLN 431 HB2 0.02 0.21 0.05 -0.04 2.15 2.39 2gpsA1 GLN 431 HB3 -0.03 -0.06 -0.09 -0.04 2.02 1.81 2gpsA1 GLN 431 HG2 -0.01 -0.08 -0.03 -0.04 2.40 2.25 2gpsA1 GLN 431 HG3 0.05 0.03 -0.04 -0.04 2.39 2.39 2gpsA1 GLN 431 HE21 0.06 -0.07 -0.15 -0.04 6.97 6.77 2gpsA1 GLN 431 HE22 0.07 0.21 0.01 -0.04 7.69 7.94 2gpsA1 HIS 432 H 0.04 0.24 -0.18 -0.55 8.41 7.96 2gpsA1 HIS 432 HA -0.09 -0.05 0.45 -0.75 4.63 4.18 2gpsA1 HIS 432 HB2 -0.05 -0.04 0.16 -0.04 3.26 3.29 2gpsA1 HIS 432 HB3 -0.07 0.18 0.22 -0.04 3.20 3.50 2gpsA1 HIS 432 HD2 -0.04 0.09 -0.04 -0.04 6.97 6.93 2gpsA1 HIS 432 HE1 -0.03 -0.05 0.01 -0.04 7.75 7.63 2gpsA1 GLY 433 H -0.13 0.35 -0.20 -0.55 8.43 7.91 2gpsA1 GLY 433 HA2 -0.23 0.00 0.35 -0.51 4.01 3.62 2gpsA1 GLY 433 HA3 -0.23 0.09 0.66 -0.51 4.01 4.02 2gpsA1 GLY 434 H -0.06 0.09 0.13 -0.55 8.43 8.04 2gpsA1 GLY 434 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 2gpsA1 GLY 434 HA3 -0.02 0.14 0.42 -0.51 4.01 4.04 2gpsA1 THR 435 H -0.04 -0.01 -0.19 -0.55 8.28 7.49 2gpsA1 THR 435 HA -0.02 0.10 0.37 -0.75 4.39 4.08 2gpsA1 THR 435 HB -0.43 -0.02 0.04 -0.04 4.32 3.86 2gpsA1 THR 435 HG23 -0.19 -0.01 -0.19 -0.04 1.22 0.79 2gpsA1 ASN 436 H 0.10 0.03 0.16 -0.55 8.53 8.27 2gpsA1 ASN 436 HA -0.00 0.25 0.51 -0.75 4.76 4.77 2gpsA1 ASN 436 HB2 -0.11 0.14 0.12 -0.04 2.88 2.99 2gpsA1 ASN 436 HB3 0.01 0.13 -0.01 -0.04 2.79 2.87 2gpsA1 ASN 436 HD21 0.17 0.03 0.01 -0.04 7.03 7.19 2gpsA1 ASN 436 HD22 0.10 0.07 0.05 -0.04 7.74 7.93 2gpsA1 ILE 437 H -0.20 0.58 0.27 -0.55 8.25 8.35 2gpsA1 ILE 437 HA -0.04 0.26 0.58 -0.75 4.18 4.23 2gpsA1 ILE 437 HB -0.05 0.07 0.22 -0.04 1.89 2.09 2gpsA1 ILE 437 HG12 -0.49 0.07 0.05 -0.04 1.49 1.08 2gpsA1 ILE 437 HG13 -0.52 0.03 -0.18 -0.04 1.21 0.50 2gpsA1 ILE 437 HG23 0.03 0.02 0.04 -0.04 0.93 0.98 2gpsA1 ILE 437 HD13 -0.03 -0.00 -0.07 -0.04 0.88 0.73 2gpsA1 HIS 438 H -0.14 -0.06 -0.58 -0.55 8.41 7.09 2gpsA1 HIS 438 HA -0.00 0.31 0.98 -0.75 4.63 5.16 2gpsA1 HIS 438 HB2 0.02 -0.03 -0.03 -0.04 3.26 3.19 2gpsA1 HIS 438 HB3 -0.01 0.03 0.09 -0.04 3.20 3.27 2gpsA1 HIS 438 HD2 -0.01 -0.01 0.08 -0.04 6.97 6.99 2gpsA1 HIS 438 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 2gpsA1 TYR 439 H 0.18 0.39 -0.07 -0.55 8.29 8.23 2gpsA1 TYR 439 HA 0.05 0.07 0.13 -0.75 4.56 4.06 2gpsA1 TYR 439 HB2 0.04 -0.14 0.14 -0.04 3.06 3.06 2gpsA1 TYR 439 HB3 0.03 0.07 0.04 -0.04 2.98 3.08 2gpsA1 TYR 439 HD2 0.04 0.01 -0.17 -0.04 7.15 6.98 2gpsA1 TYR 439 HE2 0.04 0.04 -0.01 -0.04 6.85 6.88 2gpsA1 LEU 440 H 0.12 0.18 -0.22 -0.55 8.37 7.90 2gpsA1 LEU 440 HA 0.10 0.06 0.47 -0.75 4.35 4.22 2gpsA1 LEU 440 HB2 0.05 -0.15 0.08 -0.04 1.64 1.58 2gpsA1 LEU 440 HB3 -0.01 0.42 0.07 -0.04 1.64 2.08 2gpsA1 LEU 440 HG -0.01 0.02 -0.17 -0.04 1.64 1.43 2gpsA1 LEU 440 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 2gpsA1 LEU 440 HD23 -0.04 -0.02 -0.30 -0.04 0.89 0.49 2gpsA1 GLU 441 H -0.01 0.27 -0.02 -0.55 8.60 8.29 2gpsA1 GLU 441 HA -0.05 -0.06 0.22 -0.75 4.29 3.64 2gpsA1 GLU 441 HB2 -0.02 0.10 0.10 -0.04 2.09 2.24 2gpsA1 GLU 441 HB3 -0.05 -0.10 -0.02 -0.04 1.99 1.79 2gpsA1 GLU 441 HG2 -0.10 -0.15 0.08 -0.04 2.34 2.13 2gpsA1 GLU 441 HG3 -0.06 0.15 0.18 -0.04 2.34 2.57 2gpsA1 LYS 442 H -0.06 0.20 -0.41 -0.55 8.42 7.59 2gpsA1 LYS 442 HA -0.07 0.12 0.52 -0.75 4.32 4.13 2gpsA1 LYS 442 HB2 -0.07 -0.00 0.00 -0.04 1.87 1.76 2gpsA1 LYS 442 HB3 -0.24 0.06 0.05 -0.04 1.79 1.61 2gpsA1 LYS 442 HG2 -0.14 0.00 -0.08 -0.04 1.46 1.20 2gpsA1 LYS 442 HG3 -0.07 0.02 0.03 -0.04 1.46 1.39 2gpsA1 LYS 442 HD2 -0.13 -0.06 -0.04 -0.04 1.69 1.43 2gpsA1 LYS 442 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.52 2gpsA1 LYS 442 HE2 -0.04 0.04 -0.03 -0.04 2.99 2.93 2gpsA1 LYS 442 HE3 -0.01 0.00 -0.09 -0.04 2.99 2.86 2gpsA1 LYS 443 H -0.18 0.30 -0.07 -0.55 8.42 7.91 2gpsA1 LYS 443 HA -0.11 -0.02 0.44 -0.75 4.32 3.87 2gpsA1 LYS 443 HB2 -0.19 -0.06 0.17 -0.04 1.87 1.75 2gpsA1 LYS 443 HB3 -0.02 0.04 0.17 -0.04 1.79 1.94 2gpsA1 LYS 443 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.33 2gpsA1 LYS 443 HG3 -0.01 -0.01 0.11 -0.04 1.46 1.51 2gpsA1 LYS 443 HD2 0.13 -0.08 0.04 -0.04 1.69 1.73 2gpsA1 LYS 443 HD3 0.14 -0.05 -0.00 -0.04 1.68 1.73 2gpsA1 LYS 443 HE2 0.05 -0.02 0.00 -0.04 2.99 2.99 2gpsA1 LYS 443 HE3 0.09 0.09 -0.01 -0.04 2.99 3.11 2gpsA1 LEU 444 H -0.03 0.34 -0.30 -0.55 8.37 7.84 2gpsA1 LEU 444 HA 0.03 0.09 0.67 -0.75 4.35 4.39 2gpsA1 LEU 444 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 2gpsA1 LEU 444 HB3 0.11 -0.13 0.14 -0.04 1.64 1.72 2gpsA1 LEU 444 HG 0.02 0.21 -0.04 -0.04 1.64 1.79 2gpsA1 LEU 444 HD13 0.07 -0.03 -0.09 -0.04 0.93 0.84 2gpsA1 LEU 444 HD23 0.08 0.01 -0.15 -0.04 0.89 0.79 2gpsA1 GLY 445 H 0.07 -0.03 0.07 -0.55 8.43 7.99 2gpsA1 GLY 445 HA2 0.01 0.12 0.50 -0.51 4.01 4.14 2gpsA1 GLY 445 HA3 0.04 -0.13 0.40 -0.51 4.01 3.81 2gpsA1 LEU 446 H 0.01 0.02 0.04 -0.55 8.37 7.90 2gpsA1 LEU 446 HA -0.01 -0.01 0.18 -0.75 4.35 3.75 2gpsA1 LEU 446 HB2 -0.05 0.10 -0.06 -0.04 1.64 1.59 2gpsA1 LEU 446 HB3 -0.04 0.00 0.05 -0.04 1.64 1.61 2gpsA1 LEU 446 HG -0.02 -0.04 0.06 -0.04 1.64 1.59 2gpsA1 LEU 446 HD13 -0.08 -0.03 -0.09 -0.04 0.93 0.69 2gpsA1 LEU 446 HD23 -0.08 0.01 -0.03 -0.04 0.89 0.75