============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 11 1.000 2.853 30.059 46.977 -99.200 -91.000 HIS 16 0.900 12.046 18.925 46.152 -99.200 -91.000 TYR 18 0.840 6.117 27.239 49.929 -99.200 -91.000 TYR 25 0.840 -9.899 38.140 37.441 -99.200 -91.000 PHE 35 1.000 -6.510 30.350 48.246 -99.200 -91.000 TYR 50 0.840 -4.199 43.193 34.539 -99.200 -91.000 HIS 55 0.900 1.684 45.366 30.308 -99.200 -91.000 TRP 59 1.040 1.922 37.229 41.995 -99.200 -91.000 TRP6 59 1.020 -0.165 36.189 42.410 -99.200 -91.000 HIS 73 0.900 -8.265 16.373 62.004 -99.200 -91.000 TYR 82 0.840 -16.754 36.491 42.643 -99.200 -91.000 PHE 90 1.000 -18.985 29.379 49.445 -99.200 -91.000 PHE 92 1.000 -16.278 24.419 48.768 -99.200 -91.000 PHE 93 1.000 -9.826 23.284 55.019 -99.200 -91.000 HIS 111 0.900 -13.410 42.462 48.321 -99.200 -91.000 TRP 115 1.040 -9.405 33.373 54.305 -99.200 -91.000 TRP6 115 1.020 -10.465 32.737 52.290 -99.200 -91.000 TYR 130 0.840 -16.328 9.645 56.333 -99.200 -91.000 TRP 133 1.040 -16.457 6.646 49.270 -99.200 -91.000 TRP6 133 1.020 -16.966 8.957 49.273 -99.200 -91.000 PHE 136 1.000 -13.621 12.891 51.532 -99.200 -91.000 HIS 142 0.900 -10.637 26.268 38.115 -99.200 -91.000 TYR 158 0.840 -8.883 12.234 44.048 -99.200 -91.000 TYR 160 0.840 -7.453 6.960 46.233 -99.200 -91.000 HIS 164 0.900 -14.287 -3.458 52.436 -99.200 -91.000 PHE 174 1.000 -17.340 12.404 44.655 -99.200 -91.000 PHE 176 1.000 -18.542 16.098 47.729 -99.200 -91.000 HIS 179 0.900 -29.254 22.706 42.325 -99.200 -91.000 HIS 181 0.900 -25.936 31.290 46.469 -99.200 -91.000 TRP 185 1.040 -22.322 21.459 50.207 -99.200 -91.000 TRP6 185 1.020 -21.368 22.183 48.170 -99.200 -91.000 HIS 189 0.900 -25.809 8.786 40.924 -99.200 -91.000 PHE 190 1.000 -17.935 7.275 43.512 -99.200 -91.000 HIS 218 0.900 -3.900 5.396 38.150 -99.200 -91.000 PHE 234 1.000 -20.163 14.355 35.371 -99.200 -91.000 PHE 258 1.000 -11.299 30.998 26.024 -99.200 -91.000 TRP 267 1.040 -14.058 28.867 21.174 -99.200 -91.000 TRP6 267 1.020 -12.273 29.741 19.892 -99.200 -91.000 TYR 270 0.840 -5.916 19.430 29.528 -99.200 -91.000 HIS 272 0.900 -1.579 16.331 31.617 -99.200 -91.000 HIS 275 0.900 8.402 13.142 27.729 -99.200 -91.000 TRP 277 1.040 8.691 8.612 28.234 -99.200 -91.000 TRP6 277 1.020 10.412 8.449 29.850 -99.200 -91.000 TYR 285 0.840 -2.968 19.888 25.291 -99.200 -91.000 TRP 296 1.040 -9.976 18.623 24.072 -99.200 -91.000 TRP6 296 1.020 -9.672 20.539 25.426 -99.200 -91.000 TYR 309 0.840 -0.875 17.381 41.022 -99.200 -91.000 PHE 325 1.000 -7.262 32.428 28.629 -99.200 -91.000 TYR 329 0.840 4.270 26.501 35.233 -99.200 -91.000 TYR 334 0.840 6.979 17.240 41.626 -99.200 -91.000 PHE 339 1.000 0.190 34.892 37.551 -99.200 -91.000 PHE 342 1.000 -1.517 31.707 28.849 -99.200 -91.000 PHE 348 1.000 -3.916 28.154 21.937 -99.200 -91.000 TYR 352 0.840 -6.726 36.519 18.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sntA1 SER 3 HA -0.07 -0.00 0.11 -0.75 4.49 3.77 1sntA1 SER 3 HB2 -0.04 -0.11 0.03 -0.04 3.95 3.79 1sntA1 SER 3 HB3 -0.03 -0.05 0.10 -0.04 3.93 3.90 1sntA1 LEU 4 H -0.12 0.20 0.07 -0.55 8.37 7.98 1sntA1 LEU 4 HA -0.07 0.01 0.35 -0.75 4.35 3.88 1sntA1 LEU 4 HB2 -0.12 0.13 0.09 -0.04 1.64 1.69 1sntA1 LEU 4 HB3 -0.17 -0.01 0.11 -0.04 1.64 1.53 1sntA1 LEU 4 HG -0.13 0.07 -0.56 -0.04 1.64 0.98 1sntA1 LEU 4 HD13 -0.36 -0.03 -0.18 -0.04 0.93 0.32 1sntA1 LEU 4 HD23 -0.20 0.03 -0.01 -0.04 0.89 0.67 1sntA1 PRO 5 HA -0.01 0.09 0.61 -0.51 4.44 4.62 1sntA1 PRO 5 HB2 0.01 -0.00 0.02 -0.04 2.28 2.26 1sntA1 PRO 5 HB3 -0.01 0.01 0.11 -0.04 2.02 2.10 1sntA1 PRO 5 HG2 -0.01 -0.08 0.16 -0.04 2.03 2.06 1sntA1 PRO 5 HG3 -0.01 0.01 0.11 -0.04 2.03 2.10 1sntA1 PRO 5 HD2 -0.05 0.21 0.23 -0.04 3.68 4.03 1sntA1 PRO 5 HD3 -0.03 0.10 0.20 -0.04 3.65 3.87 1sntA1 VAL 6 H 0.02 0.21 0.19 -0.55 8.24 8.11 1sntA1 VAL 6 HA 0.10 0.09 0.93 -0.75 4.13 4.50 1sntA1 VAL 6 HB 0.11 0.06 0.12 -0.04 2.12 2.37 1sntA1 VAL 6 HG13 -0.02 0.04 -0.33 -0.04 0.97 0.62 1sntA1 VAL 6 HG23 0.04 -0.00 -0.17 -0.04 0.95 0.77 1sntA1 LEU 7 H 0.12 0.45 0.42 -0.55 8.37 8.81 1sntA1 LEU 7 HA 0.13 0.10 0.68 -0.75 4.35 4.51 1sntA1 LEU 7 HB2 0.12 0.03 0.04 -0.04 1.64 1.79 1sntA1 LEU 7 HB3 0.21 0.16 0.10 -0.04 1.64 2.07 1sntA1 LEU 7 HG 0.08 -0.13 0.02 -0.04 1.64 1.58 1sntA1 LEU 7 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.89 1sntA1 LEU 7 HD23 0.10 0.01 -0.02 -0.04 0.89 0.94 1sntA1 GLN 8 H 0.08 0.33 0.24 -0.55 8.47 8.58 1sntA1 GLN 8 HA 0.08 0.14 0.63 -0.75 4.36 4.46 1sntA1 GLN 8 HB2 0.14 0.18 -0.14 -0.04 2.15 2.29 1sntA1 GLN 8 HB3 0.16 -0.10 -0.00 -0.04 2.02 2.03 1sntA1 GLN 8 HG2 0.29 0.01 -0.21 -0.04 2.40 2.45 1sntA1 GLN 8 HG3 0.17 0.02 0.05 -0.04 2.39 2.58 1sntA1 GLN 8 HE21 0.23 0.34 0.09 -0.04 6.97 7.59 1sntA1 GLN 8 HE22 0.33 -0.02 -0.03 -0.04 7.69 7.93 1sntA1 LYS 9 H 0.09 0.23 0.07 -0.55 8.42 8.26 1sntA1 LYS 9 HA 0.06 0.36 0.83 -0.75 4.32 4.82 1sntA1 LYS 9 HB2 0.05 0.07 -0.08 -0.04 1.87 1.87 1sntA1 LYS 9 HB3 0.05 -0.03 0.09 -0.04 1.79 1.86 1sntA1 LYS 9 HG2 0.05 -0.07 -0.25 -0.04 1.46 1.14 1sntA1 LYS 9 HG3 0.08 0.03 -0.07 -0.04 1.46 1.46 1sntA1 LYS 9 HD2 0.06 0.08 -0.04 -0.04 1.69 1.75 1sntA1 LYS 9 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.61 1sntA1 LYS 9 HE2 0.06 -0.07 -0.10 -0.04 2.99 2.84 1sntA1 LYS 9 HE3 0.15 -0.00 -0.12 -0.04 2.99 2.98 1sntA1 GLU 10 H 0.14 0.57 0.27 -0.55 8.60 9.03 1sntA1 GLU 10 HA 0.04 0.10 0.67 -0.75 4.29 4.35 1sntA1 GLU 10 HB2 0.05 0.02 0.10 -0.04 2.09 2.22 1sntA1 GLU 10 HB3 0.13 0.00 -0.24 -0.04 1.99 1.84 1sntA1 GLU 10 HG2 0.32 -0.04 -0.06 -0.04 2.34 2.52 1sntA1 GLU 10 HG3 0.01 0.05 -0.48 -0.04 2.34 1.89 1sntA1 SER 11 H -0.03 0.16 0.13 -0.55 8.46 8.17 1sntA1 SER 11 HA -0.11 0.10 0.63 -0.75 4.49 4.35 1sntA1 SER 11 HB2 -0.06 0.00 0.04 -0.04 3.95 3.89 1sntA1 SER 11 HB3 -0.06 -0.01 0.11 -0.04 3.93 3.93 1sntA1 VAL 12 H -0.27 0.52 0.40 -0.55 8.24 8.35 1sntA1 VAL 12 HA -0.51 0.18 0.82 -0.75 4.13 3.87 1sntA1 VAL 12 HB -1.26 -0.00 0.01 -0.04 2.12 0.83 1sntA1 VAL 12 HG13 -1.23 0.01 -0.14 -0.04 0.97 -0.42 1sntA1 VAL 12 HG23 -0.50 0.00 -0.13 -0.04 0.95 0.29 1sntA1 PHE 13 H -0.19 0.29 0.13 -0.55 8.34 8.03 1sntA1 PHE 13 HA -0.44 0.15 0.64 -0.75 4.62 4.22 1sntA1 PHE 13 HB2 -0.23 -0.10 0.01 -0.04 3.15 2.79 1sntA1 PHE 13 HB3 -0.60 0.01 -0.11 -0.04 3.06 2.33 1sntA1 PHE 13 HD2 -0.60 -0.05 -0.14 -0.04 7.28 6.45 1sntA1 PHE 13 HE2 -0.24 -0.03 -0.29 -0.04 7.38 6.78 1sntA1 PHE 13 HZ -0.20 0.08 -0.29 -0.04 7.32 6.88 1sntA1 GLN 14 H 0.00 0.29 0.11 -0.55 8.47 8.33 1sntA1 GLN 14 HA 0.08 0.26 0.97 -0.75 4.36 4.91 1sntA1 GLN 14 HB2 -0.02 -0.00 -0.23 -0.04 2.15 1.85 1sntA1 GLN 14 HB3 0.02 -0.02 0.02 -0.04 2.02 1.99 1sntA1 GLN 14 HG2 0.00 0.09 0.04 -0.04 2.40 2.50 1sntA1 GLN 14 HG3 -0.01 -0.03 -0.05 -0.04 2.39 2.27 1sntA1 GLN 14 HE21 -0.02 -0.18 -0.12 -0.04 6.97 6.62 1sntA1 GLN 14 HE22 -0.01 0.14 -0.10 -0.04 7.69 7.68 1sntA1 SER 15 H 0.07 0.94 0.28 -0.55 8.46 9.20 1sntA1 SER 15 HA 0.05 0.07 0.69 -0.75 4.49 4.54 1sntA1 SER 15 HB2 0.10 0.21 -0.11 -0.04 3.95 4.10 1sntA1 SER 15 HB3 0.03 -0.02 0.10 -0.04 3.93 4.00 1sntA1 GLY 16 H -0.04 0.19 0.16 -0.55 8.43 8.20 1sntA1 GLY 16 HA2 -0.14 0.13 0.49 -0.51 4.01 3.98 1sntA1 GLY 16 HA3 -0.08 0.04 0.38 -0.51 4.01 3.84 1sntA1 ALA 17 H -0.11 -0.05 -0.41 -0.55 8.40 7.29 1sntA1 ALA 17 HA -0.05 0.22 0.73 -0.75 4.34 4.49 1sntA1 ALA 17 HB3 -0.04 -0.00 0.04 -0.04 1.41 1.37 1sntA1 HIS 18 H -0.35 0.48 -0.31 -0.55 8.41 7.69 1sntA1 HIS 18 HA 0.03 0.28 0.40 -0.75 4.63 4.59 1sntA1 HIS 18 HB2 -0.04 0.06 0.11 -0.04 3.26 3.35 1sntA1 HIS 18 HB3 0.02 0.02 0.15 -0.04 3.20 3.35 1sntA1 HIS 18 HD2 -0.01 0.03 -0.40 -0.04 6.97 6.54 1sntA1 HIS 18 HE1 0.05 -0.07 0.03 -0.04 7.75 7.72 1sntA1 ALA 19 H -0.11 -0.09 -0.21 -0.55 8.40 7.45 1sntA1 ALA 19 HA -0.16 0.13 0.43 -0.75 4.34 3.99 1sntA1 ALA 19 HB3 -0.42 0.00 0.01 -0.04 1.41 0.97 1sntA1 TYR 20 H -0.04 0.02 -0.23 -0.55 8.29 7.49 1sntA1 TYR 20 HA -0.13 0.51 1.03 -0.75 4.56 5.22 1sntA1 TYR 20 HB2 -0.03 -0.08 -0.15 -0.04 3.06 2.75 1sntA1 TYR 20 HB3 -0.26 0.03 -0.17 -0.04 2.98 2.53 1sntA1 TYR 20 HD2 -0.15 0.05 -0.29 -0.04 7.15 6.71 1sntA1 TYR 20 HE2 -0.01 0.08 -0.09 -0.04 6.85 6.80 1sntA1 ARG 21 H -0.02 0.58 0.29 -0.55 8.46 8.75 1sntA1 ARG 21 HA 0.02 0.08 0.56 -0.75 4.34 4.25 1sntA1 ARG 21 HB2 -0.08 0.04 -0.12 -0.04 1.90 1.71 1sntA1 ARG 21 HB3 -0.12 -0.09 0.08 -0.04 1.80 1.62 1sntA1 ARG 21 HG2 0.07 0.05 0.09 -0.04 1.67 1.84 1sntA1 ARG 21 HG3 -0.03 0.14 -0.38 -0.04 1.67 1.37 1sntA1 ARG 21 HD2 -0.32 0.02 -0.01 -0.04 3.22 2.87 1sntA1 ARG 21 HD3 -0.22 0.01 -0.04 -0.04 3.22 2.93 1sntA1 ILE 22 H -0.07 0.09 0.13 -0.55 8.25 7.86 1sntA1 ILE 22 HA 0.08 0.05 0.39 -0.75 4.18 3.94 1sntA1 ILE 22 HB 0.01 0.06 0.24 -0.04 1.89 2.16 1sntA1 ILE 22 HG12 -0.08 -0.09 -0.34 -0.04 1.49 0.93 1sntA1 ILE 22 HG13 -0.02 -0.01 -0.02 -0.04 1.21 1.12 1sntA1 ILE 22 HG23 0.12 0.00 0.09 -0.04 0.93 1.10 1sntA1 ILE 22 HD13 -0.21 0.02 0.07 -0.04 0.88 0.71 1sntA1 PRO 23 HA 0.11 0.34 0.54 -0.51 4.44 4.91 1sntA1 PRO 23 HB2 0.18 0.02 -0.22 -0.04 2.28 2.22 1sntA1 PRO 23 HB3 0.12 -0.04 -0.17 -0.04 2.02 1.90 1sntA1 PRO 23 HG2 0.21 0.07 -0.25 -0.04 2.03 2.02 1sntA1 PRO 23 HG3 0.19 0.04 -0.28 -0.04 2.03 1.93 1sntA1 PRO 23 HD2 0.21 0.02 0.10 -0.04 3.68 3.96 1sntA1 PRO 23 HD3 0.11 0.02 -0.04 -0.04 3.65 3.70 1sntA1 ALA 24 H 0.23 0.53 0.26 -0.55 8.40 8.87 1sntA1 ALA 24 HA 0.24 0.05 0.72 -0.75 4.34 4.60 1sntA1 ALA 24 HB3 0.20 0.02 -0.05 -0.04 1.41 1.55 1sntA1 LEU 25 H 0.31 0.18 0.18 -0.55 8.37 8.49 1sntA1 LEU 25 HA 0.35 0.33 1.12 -0.75 4.35 5.39 1sntA1 LEU 25 HB2 0.30 -0.03 -0.18 -0.04 1.64 1.69 1sntA1 LEU 25 HB3 0.27 0.03 -0.17 -0.04 1.64 1.73 1sntA1 LEU 25 HG 0.30 -0.02 -0.30 -0.04 1.64 1.58 1sntA1 LEU 25 HD13 0.35 0.03 -0.16 -0.04 0.93 1.11 1sntA1 LEU 25 HD23 0.38 -0.01 -0.33 -0.04 0.89 0.89 1sntA1 LEU 26 H 0.33 0.42 0.26 -0.55 8.37 8.83 1sntA1 LEU 26 HA 0.29 0.18 0.92 -0.75 4.35 4.99 1sntA1 LEU 26 HB2 0.41 0.04 -0.22 -0.04 1.64 1.83 1sntA1 LEU 26 HB3 0.43 -0.03 0.03 -0.04 1.64 2.03 1sntA1 LEU 26 HG 0.25 0.05 -0.42 -0.04 1.64 1.48 1sntA1 LEU 26 HD13 0.33 -0.01 -0.06 -0.04 0.93 1.16 1sntA1 LEU 26 HD23 0.40 -0.03 -0.26 -0.04 0.89 0.97 1sntA1 TYR 27 H 0.27 0.21 0.18 -0.55 8.29 8.40 1sntA1 TYR 27 HA 0.04 0.26 0.94 -0.75 4.56 5.04 1sntA1 TYR 27 HB2 0.05 -0.02 -0.03 -0.04 3.06 3.02 1sntA1 TYR 27 HB3 0.03 -0.01 0.16 -0.04 2.98 3.12 1sntA1 TYR 27 HD2 -0.03 -0.02 -0.15 -0.04 7.15 6.91 1sntA1 TYR 27 HE2 -0.09 -0.03 -0.19 -0.04 6.85 6.50 1sntA1 LEU 28 H -0.53 0.70 0.25 -0.55 8.37 8.24 1sntA1 LEU 28 HA -0.60 0.17 0.76 -0.75 4.35 3.93 1sntA1 LEU 28 HB2 -0.32 -0.11 0.16 -0.04 1.64 1.34 1sntA1 LEU 28 HB3 -0.28 -0.07 0.05 -0.04 1.64 1.29 1sntA1 LEU 28 HG -0.05 0.10 -0.24 -0.04 1.64 1.41 1sntA1 LEU 28 HD13 0.01 0.00 -0.12 -0.04 0.93 0.78 1sntA1 LEU 28 HD23 0.05 0.03 -0.24 -0.04 0.89 0.69 1sntA1 PRO 29 HA -0.37 0.12 0.43 -0.51 4.44 4.11 1sntA1 PRO 29 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.28 1sntA1 PRO 29 HB3 0.06 0.06 0.06 -0.04 2.02 2.16 1sntA1 PRO 29 HG2 -0.23 -0.03 0.08 -0.04 2.03 1.81 1sntA1 PRO 29 HG3 -0.05 0.08 0.07 -0.04 2.03 2.09 1sntA1 PRO 29 HD2 -1.27 0.06 0.24 -0.04 3.68 2.67 1sntA1 PRO 29 HD3 -0.46 0.31 0.12 -0.04 3.65 3.58 1sntA1 GLY 30 H -0.25 0.08 -0.11 -0.55 8.43 7.61 1sntA1 GLY 30 HA2 -0.06 0.16 0.55 -0.51 4.01 4.15 1sntA1 GLY 30 HA3 -0.07 0.02 0.28 -0.51 4.01 3.73 1sntA1 GLN 31 H -0.26 -0.01 -0.12 -0.55 8.47 7.54 1sntA1 GLN 31 HA -0.20 0.11 0.43 -0.75 4.36 3.95 1sntA1 GLN 31 HB2 -0.27 -0.03 0.00 -0.04 2.15 1.82 1sntA1 GLN 31 HB3 -0.24 0.03 -0.04 -0.04 2.02 1.73 1sntA1 GLN 31 HG2 -0.48 -0.09 -0.01 -0.04 2.40 1.78 1sntA1 GLN 31 HG3 -0.55 0.03 -0.03 -0.04 2.39 1.80 1sntA1 GLN 31 HE21 -0.32 -0.00 -0.05 -0.04 6.97 6.56 1sntA1 GLN 31 HE22 -0.43 0.02 -0.05 -0.04 7.69 7.19 1sntA1 GLN 32 H -0.31 0.18 -0.39 -0.55 8.47 7.41 1sntA1 GLN 32 HA -0.17 0.04 0.28 -0.75 4.36 3.76 1sntA1 GLN 32 HB2 -0.01 0.18 0.01 -0.04 2.15 2.29 1sntA1 GLN 32 HB3 0.14 -0.07 0.26 -0.04 2.02 2.31 1sntA1 GLN 32 HG2 0.10 -0.00 0.02 -0.04 2.40 2.48 1sntA1 GLN 32 HG3 -0.02 0.14 -0.19 -0.04 2.39 2.27 1sntA1 GLN 32 HE21 0.04 -0.07 0.02 -0.04 6.97 6.91 1sntA1 GLN 32 HE22 0.01 0.08 0.01 -0.04 7.69 7.75 1sntA1 SER 33 H -0.37 0.26 0.11 -0.55 8.46 7.93 1sntA1 SER 33 HA -0.10 0.12 0.93 -0.75 4.49 4.69 1sntA1 SER 33 HB2 -0.13 0.04 -0.09 -0.04 3.95 3.73 1sntA1 SER 33 HB3 -0.13 0.00 -0.26 -0.04 3.93 3.49 1sntA1 LEU 34 H -0.19 0.75 0.35 -0.55 8.37 8.73 1sntA1 LEU 34 HA 0.10 0.33 1.10 -0.75 4.35 5.13 1sntA1 LEU 34 HB2 -0.34 -0.01 -0.03 -0.04 1.64 1.22 1sntA1 LEU 34 HB3 0.24 0.00 -0.13 -0.04 1.64 1.71 1sntA1 LEU 34 HG 0.11 -0.04 -0.37 -0.04 1.64 1.30 1sntA1 LEU 34 HD13 -0.00 -0.01 -0.22 -0.04 0.93 0.66 1sntA1 LEU 34 HD23 0.29 0.01 -0.24 -0.04 0.89 0.92 1sntA1 LEU 35 H 0.22 0.53 0.29 -0.55 8.37 8.86 1sntA1 LEU 35 HA 0.08 0.18 0.90 -0.75 4.35 4.77 1sntA1 LEU 35 HB2 0.33 -0.05 0.11 -0.04 1.64 1.99 1sntA1 LEU 35 HB3 -0.18 0.03 -0.08 -0.04 1.64 1.37 1sntA1 LEU 35 HG 0.15 -0.04 -0.29 -0.04 1.64 1.42 1sntA1 LEU 35 HD13 0.45 0.00 -0.18 -0.04 0.93 1.17 1sntA1 LEU 35 HD23 0.08 0.06 -0.05 -0.04 0.89 0.94 1sntA1 ALA 36 H 0.08 0.75 0.25 -0.55 8.40 8.94 1sntA1 ALA 36 HA 0.18 0.23 1.06 -0.75 4.34 5.05 1sntA1 ALA 36 HB3 -0.21 -0.01 0.01 -0.04 1.41 1.15 1sntA1 PHE 37 H 0.38 0.74 0.35 -0.55 8.34 9.26 1sntA1 PHE 37 HA 0.07 0.32 1.04 -0.75 4.62 5.30 1sntA1 PHE 37 HB2 0.08 -0.03 0.05 -0.04 3.15 3.20 1sntA1 PHE 37 HB3 -0.01 0.03 0.06 -0.04 3.06 3.10 1sntA1 PHE 37 HD2 0.03 0.11 -0.17 -0.04 7.28 7.22 1sntA1 PHE 37 HE2 -0.05 -0.03 -0.18 -0.04 7.38 7.09 1sntA1 PHE 37 HZ 0.34 -0.04 -0.18 -0.04 7.32 7.40 1sntA1 ALA 38 H 0.03 0.51 0.34 -0.55 8.40 8.73 1sntA1 ALA 38 HA -0.04 0.30 0.45 -0.75 4.34 4.29 1sntA1 ALA 38 HB3 -0.63 -0.01 -0.19 -0.04 1.41 0.54 1sntA1 GLU 39 H -0.06 0.78 0.38 -0.55 8.60 9.16 1sntA1 GLU 39 HA -0.05 0.18 0.87 -0.75 4.29 4.54 1sntA1 GLU 39 HB2 -0.04 0.06 0.15 -0.04 2.09 2.22 1sntA1 GLU 39 HB3 -0.05 0.01 -0.00 -0.04 1.99 1.90 1sntA1 GLU 39 HG2 -0.03 0.16 0.07 -0.04 2.34 2.50 1sntA1 GLU 39 HG3 -0.01 0.01 0.07 -0.04 2.34 2.37 1sntA1 GLN 40 H -0.06 0.79 0.40 -0.55 8.47 9.05 1sntA1 GLN 40 HA -0.23 0.32 0.94 -0.75 4.36 4.63 1sntA1 GLN 40 HB2 0.08 -0.07 -0.16 -0.04 2.15 1.97 1sntA1 GLN 40 HB3 -0.03 -0.00 0.06 -0.04 2.02 2.01 1sntA1 GLN 40 HG2 -0.20 0.15 -0.24 -0.04 2.40 2.08 1sntA1 GLN 40 HG3 -0.49 -0.07 -0.09 -0.04 2.39 1.69 1sntA1 GLN 40 HE21 0.12 -0.04 -0.09 -0.04 6.97 6.92 1sntA1 GLN 40 HE22 0.24 -0.02 -0.09 -0.04 7.69 7.77 1sntA1 ARG 41 H -0.20 0.51 0.18 -0.55 8.46 8.39 1sntA1 ARG 41 HA -0.08 0.19 0.77 -0.75 4.34 4.46 1sntA1 ARG 41 HB2 -0.07 -0.02 0.09 -0.04 1.90 1.86 1sntA1 ARG 41 HB3 -0.09 0.02 0.00 -0.04 1.80 1.70 1sntA1 ARG 41 HG2 -0.13 0.10 0.18 -0.04 1.67 1.77 1sntA1 ARG 41 HG3 -0.09 -0.07 0.06 -0.04 1.67 1.53 1sntA1 ARG 41 HD2 -0.06 -0.07 0.01 -0.04 3.22 3.06 1sntA1 ARG 41 HD3 -0.08 0.01 0.00 -0.04 3.22 3.12 1sntA1 ALA 49 HA -0.02 -0.10 0.26 -0.75 4.34 3.73 1sntA1 ALA 49 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.37 1sntA1 GLU 50 H -0.02 0.03 0.17 -0.55 8.60 8.23 1sntA1 GLU 50 HA -0.05 0.18 0.55 -0.75 4.29 4.22 1sntA1 GLU 50 HB2 -0.03 -0.08 0.17 -0.04 2.09 2.11 1sntA1 GLU 50 HB3 -0.02 -0.11 0.18 -0.04 1.99 2.00 1sntA1 GLU 50 HG2 -0.03 -0.01 -0.08 -0.04 2.34 2.19 1sntA1 GLU 50 HG3 -0.04 0.14 -0.05 -0.04 2.34 2.35 1sntA1 LEU 51 H -0.05 0.53 0.43 -0.55 8.37 8.73 1sntA1 LEU 51 HA -0.08 0.14 0.92 -0.75 4.35 4.58 1sntA1 LEU 51 HB2 -0.06 -0.07 0.05 -0.04 1.64 1.52 1sntA1 LEU 51 HB3 -0.04 0.09 -0.10 -0.04 1.64 1.54 1sntA1 LEU 51 HG -0.04 0.20 0.00 -0.04 1.64 1.77 1sntA1 LEU 51 HD13 -0.02 -0.05 -0.25 -0.04 0.93 0.58 1sntA1 LEU 51 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.73 1sntA1 ILE 52 H -0.14 0.23 0.17 -0.55 8.25 7.96 1sntA1 ILE 52 HA -0.06 0.28 1.08 -0.75 4.18 4.73 1sntA1 ILE 52 HB -0.23 -0.01 0.14 -0.04 1.89 1.75 1sntA1 ILE 52 HG12 -0.08 0.02 -0.18 -0.04 1.49 1.21 1sntA1 ILE 52 HG13 -0.17 -0.01 -0.28 -0.04 1.21 0.71 1sntA1 ILE 52 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.80 1sntA1 ILE 52 HD13 -0.29 -0.00 -0.21 -0.04 0.88 0.34 1sntA1 VAL 53 H -0.02 0.64 0.37 -0.55 8.24 8.67 1sntA1 VAL 53 HA 0.02 0.10 1.11 -0.75 4.13 4.61 1sntA1 VAL 53 HB 0.11 -0.02 0.02 -0.04 2.12 2.19 1sntA1 VAL 53 HG13 0.09 -0.02 -0.21 -0.04 0.97 0.80 1sntA1 VAL 53 HG23 -0.12 0.02 -0.20 -0.04 0.95 0.61 1sntA1 LEU 54 H 0.07 0.62 0.40 -0.55 8.37 8.91 1sntA1 LEU 54 HA -0.03 0.37 0.91 -0.75 4.35 4.84 1sntA1 LEU 54 HB2 -0.30 0.03 -0.21 -0.04 1.64 1.13 1sntA1 LEU 54 HB3 -0.01 -0.01 -0.13 -0.04 1.64 1.45 1sntA1 LEU 54 HG -0.03 -0.05 -0.46 -0.04 1.64 1.05 1sntA1 LEU 54 HD13 -0.69 -0.00 -0.17 -0.04 0.93 0.02 1sntA1 LEU 54 HD23 0.19 -0.00 -0.17 -0.04 0.89 0.87 1sntA1 ARG 55 H -0.05 0.58 0.28 -0.55 8.46 8.71 1sntA1 ARG 55 HA 0.02 0.21 0.72 -0.75 4.34 4.53 1sntA1 ARG 55 HB2 -0.38 -0.05 0.08 -0.04 1.90 1.51 1sntA1 ARG 55 HB3 -0.05 0.07 -0.03 -0.04 1.80 1.75 1sntA1 ARG 55 HG2 -0.13 0.01 -0.07 -0.04 1.67 1.44 1sntA1 ARG 55 HG3 -0.29 -0.07 -0.25 -0.04 1.67 1.02 1sntA1 ARG 55 HD2 -0.64 0.01 0.05 -0.04 3.22 2.59 1sntA1 ARG 55 HD3 -0.98 -0.04 0.01 -0.04 3.22 2.16 1sntA1 ARG 56 H 0.09 0.21 0.11 -0.55 8.46 8.32 1sntA1 ARG 56 HA 0.14 0.30 1.05 -0.75 4.34 5.08 1sntA1 ARG 56 HB2 0.02 0.04 0.07 -0.04 1.90 2.00 1sntA1 ARG 56 HB3 0.06 0.01 -0.01 -0.04 1.80 1.82 1sntA1 ARG 56 HG2 0.04 -0.02 0.07 -0.04 1.67 1.72 1sntA1 ARG 56 HG3 0.00 -0.03 -0.20 -0.04 1.67 1.40 1sntA1 ARG 56 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.09 1sntA1 ARG 56 HD3 0.01 0.00 -0.08 -0.04 3.22 3.11 1sntA1 GLY 57 H -0.16 0.55 0.28 -0.55 8.43 8.55 1sntA1 GLY 57 HA2 -0.26 0.24 0.68 -0.51 4.01 4.16 1sntA1 GLY 57 HA3 -0.91 -0.02 0.08 -0.51 4.01 2.65 1sntA1 ASP 58 H -0.23 0.25 0.18 -0.55 8.40 8.05 1sntA1 ASP 58 HA -0.15 0.14 0.86 -0.75 4.63 4.73 1sntA1 ASP 58 HB2 -0.13 -0.08 0.03 -0.04 2.71 2.49 1sntA1 ASP 58 HB3 -0.09 0.20 0.03 -0.04 2.70 2.79 1sntA1 TYR 59 H 0.05 0.80 0.36 -0.55 8.29 8.95 1sntA1 TYR 59 HA -0.13 0.03 0.48 -0.75 4.56 4.19 1sntA1 TYR 59 HB2 -0.00 -0.04 -0.06 -0.04 3.06 2.92 1sntA1 TYR 59 HB3 -0.01 0.13 0.20 -0.04 2.98 3.25 1sntA1 TYR 59 HD2 -0.00 -0.02 -0.19 -0.04 7.15 6.89 1sntA1 TYR 59 HE2 0.02 0.04 -0.18 -0.04 6.85 6.68 1sntA1 ASP 60 H -0.28 0.81 0.30 -0.55 8.40 8.68 1sntA1 ASP 60 HA -0.21 0.11 0.72 -0.75 4.63 4.49 1sntA1 ASP 60 HB2 -0.17 0.04 0.08 -0.04 2.71 2.62 1sntA1 ASP 60 HB3 -0.21 -0.01 0.22 -0.04 2.70 2.65 1sntA1 ALA 61 H -0.27 0.29 0.13 -0.55 8.40 8.01 1sntA1 ALA 61 HA -0.54 0.05 0.32 -0.75 4.34 3.41 1sntA1 ALA 61 HB3 -0.06 0.03 0.09 -0.04 1.41 1.42 1sntA1 PRO 62 HA -0.02 0.08 0.41 -0.51 4.44 4.40 1sntA1 PRO 62 HB2 -0.07 0.01 -0.01 -0.04 2.28 2.17 1sntA1 PRO 62 HB3 -0.04 0.03 0.06 -0.04 2.02 2.04 1sntA1 PRO 62 HG2 -0.06 0.04 0.04 -0.04 2.03 2.01 1sntA1 PRO 62 HG3 -0.05 0.05 0.06 -0.04 2.03 2.05 1sntA1 PRO 62 HD2 -0.13 0.03 -0.08 -0.04 3.68 3.46 1sntA1 PRO 62 HD3 -0.10 0.09 0.14 -0.04 3.65 3.74 1sntA1 THR 63 H -0.15 0.17 -0.36 -0.55 8.28 7.39 1sntA1 THR 63 HA -0.11 0.20 0.83 -0.75 4.39 4.55 1sntA1 THR 63 HB -0.20 0.02 0.06 -0.04 4.32 4.16 1sntA1 THR 63 HG23 -0.09 -0.02 -0.10 -0.04 1.22 0.97 1sntA1 HIS 64 H -0.16 0.19 -0.16 -0.55 8.41 7.74 1sntA1 HIS 64 HA -0.46 -0.04 0.21 -0.75 4.63 3.59 1sntA1 HIS 64 HB2 0.13 -0.10 0.16 -0.04 3.26 3.40 1sntA1 HIS 64 HB3 0.00 0.04 0.05 -0.04 3.20 3.25 1sntA1 HIS 64 HD2 0.04 -0.09 0.12 -0.04 6.97 7.01 1sntA1 HIS 64 HE1 -0.01 -0.06 -0.04 -0.04 7.75 7.60 1sntA1 GLN 65 H -0.26 0.30 -0.09 -0.55 8.47 7.87 1sntA1 GLN 65 HA 0.05 0.15 0.67 -0.75 4.36 4.47 1sntA1 GLN 65 HB2 -0.13 -0.11 -0.14 -0.04 2.15 1.73 1sntA1 GLN 65 HB3 -0.03 0.00 -0.05 -0.04 2.02 1.90 1sntA1 GLN 65 HG2 -0.32 0.44 -0.49 -0.04 2.40 1.99 1sntA1 GLN 65 HG3 -0.14 -0.10 -0.08 -0.04 2.39 2.03 1sntA1 GLN 65 HE21 0.03 0.59 0.21 -0.04 6.97 7.76 1sntA1 GLN 65 HE22 -0.24 0.21 0.00 -0.04 7.69 7.63 1sntA1 VAL 66 H 0.07 0.18 0.04 -0.55 8.24 7.98 1sntA1 VAL 66 HA -0.21 0.28 0.81 -0.75 4.13 4.25 1sntA1 VAL 66 HB -0.39 -0.03 -0.03 -0.04 2.12 1.64 1sntA1 VAL 66 HG13 -1.44 0.00 -0.49 -0.04 0.97 -0.99 1sntA1 VAL 66 HG23 0.07 -0.00 -0.24 -0.04 0.95 0.73 1sntA1 GLN 67 H -0.30 0.58 0.18 -0.55 8.47 8.37 1sntA1 GLN 67 HA -0.13 0.12 0.73 -0.75 4.36 4.32 1sntA1 GLN 67 HB2 -0.15 -0.04 0.21 -0.04 2.15 2.12 1sntA1 GLN 67 HB3 -0.09 0.03 0.02 -0.04 2.02 1.94 1sntA1 GLN 67 HG2 -0.09 0.03 -0.10 -0.04 2.40 2.20 1sntA1 GLN 67 HG3 -0.15 0.02 -0.15 -0.04 2.39 2.08 1sntA1 GLN 67 HE21 -0.08 -0.03 -0.02 -0.04 6.97 6.80 1sntA1 GLN 67 HE22 -0.09 0.02 -0.05 -0.04 7.69 7.53 1sntA1 TRP 68 H 0.02 0.21 0.06 -0.55 7.97 7.71 1sntA1 TRP 68 HA -0.12 0.10 0.52 -0.75 4.62 4.36 1sntA1 TRP 68 HB2 -0.13 -0.03 0.08 -0.04 3.23 3.11 1sntA1 TRP 68 HB3 -0.18 0.12 -0.06 -0.04 3.23 3.07 1sntA1 TRP 68 HD1 -0.08 0.02 -0.04 -0.04 7.22 7.08 1sntA1 TRP 68 HE1 -0.30 -0.03 -0.13 -0.04 10.20 9.70 1sntA1 TRP 68 HE3 -0.19 0.08 -0.54 -0.04 7.59 6.89 1sntA1 TRP 68 HZ2 -2.07 -0.02 -0.19 -0.04 7.44 5.11 1sntA1 TRP 68 HZ3 -0.17 0.11 -0.27 -0.04 7.13 6.75 1sntA1 TRP 68 HH2 -0.31 -0.04 -0.27 -0.04 7.19 6.53 1sntA1 GLN 69 H 0.14 0.68 0.38 -0.55 8.47 9.12 1sntA1 GLN 69 HA 0.03 0.06 0.64 -0.75 4.36 4.34 1sntA1 GLN 69 HB2 0.04 0.01 0.15 -0.04 2.15 2.31 1sntA1 GLN 69 HB3 0.02 -0.12 0.19 -0.04 2.02 2.07 1sntA1 GLN 69 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.31 1sntA1 GLN 69 HG3 -0.02 0.14 0.11 -0.04 2.39 2.58 1sntA1 GLN 69 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.84 1sntA1 GLN 69 HE22 -0.05 -0.01 -0.02 -0.04 7.69 7.57 1sntA1 ALA 70 H 0.02 0.04 0.16 -0.55 8.40 8.07 1sntA1 ALA 70 HA -0.01 0.03 0.43 -0.75 4.34 4.03 1sntA1 ALA 70 HB3 0.01 0.00 0.11 -0.04 1.41 1.50 1sntA1 GLN 71 H -0.03 0.03 0.21 -0.55 8.47 8.14 1sntA1 GLN 71 HA 0.00 0.22 0.56 -0.75 4.36 4.39 1sntA1 GLN 71 HB2 -0.06 0.05 0.13 -0.04 2.15 2.23 1sntA1 GLN 71 HB3 0.02 -0.08 0.13 -0.04 2.02 2.05 1sntA1 GLN 71 HG2 0.10 -0.03 -0.29 -0.04 2.40 2.14 1sntA1 GLN 71 HG3 0.20 0.03 -0.05 -0.04 2.39 2.53 1sntA1 GLN 71 HE21 0.34 -0.01 -0.08 -0.04 6.97 7.18 1sntA1 GLN 71 HE22 0.16 -0.02 -0.16 -0.04 7.69 7.63 1sntA1 GLU 72 H 0.06 0.76 0.47 -0.55 8.60 9.35 1sntA1 GLU 72 HA 0.05 0.10 0.90 -0.75 4.29 4.58 1sntA1 GLU 72 HB2 0.07 0.03 0.06 -0.04 2.09 2.20 1sntA1 GLU 72 HB3 0.07 0.02 0.01 -0.04 1.99 2.05 1sntA1 GLU 72 HG2 0.05 -0.03 0.00 -0.04 2.34 2.31 1sntA1 GLU 72 HG3 0.04 0.17 -0.37 -0.04 2.34 2.15 1sntA1 VAL 73 H 0.04 0.13 0.17 -0.55 8.24 8.03 1sntA1 VAL 73 HA 0.02 0.17 0.77 -0.75 4.13 4.33 1sntA1 VAL 73 HB 0.02 -0.06 0.12 -0.04 2.12 2.16 1sntA1 VAL 73 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.69 1sntA1 VAL 73 HG23 0.03 0.01 -0.05 -0.04 0.95 0.90 1sntA1 VAL 74 H -0.04 0.84 0.28 -0.55 8.24 8.76 1sntA1 VAL 74 HA -0.04 0.07 0.62 -0.75 4.13 4.02 1sntA1 VAL 74 HB -0.22 0.10 0.17 -0.04 2.12 2.13 1sntA1 VAL 74 HG13 -0.60 -0.08 -0.08 -0.04 0.97 0.17 1sntA1 VAL 74 HG23 -0.05 0.02 -0.21 -0.04 0.95 0.66 1sntA1 ALA 75 H 0.01 0.41 -0.14 -0.55 8.40 8.13 1sntA1 ALA 75 HA -0.03 0.10 0.20 -0.75 4.34 3.85 1sntA1 ALA 75 HB3 0.02 -0.00 0.02 -0.04 1.41 1.41 1sntA1 GLN 76 H 0.02 0.02 -0.28 -0.55 8.47 7.68 1sntA1 GLN 76 HA 0.03 0.07 0.41 -0.75 4.36 4.12 1sntA1 GLN 76 HB2 0.10 -0.11 -0.07 -0.04 2.15 2.03 1sntA1 GLN 76 HB3 0.11 0.25 -0.04 -0.04 2.02 2.30 1sntA1 GLN 76 HG2 0.11 -0.14 -0.01 -0.04 2.40 2.33 1sntA1 GLN 76 HG3 0.20 0.13 -0.07 -0.04 2.39 2.61 1sntA1 GLN 76 HE21 0.06 -0.13 -0.10 -0.04 6.97 6.76 1sntA1 GLN 76 HE22 0.10 0.44 -0.04 -0.04 7.69 8.15 1sntA1 ALA 77 H -0.20 0.22 -0.39 -0.55 8.40 7.48 1sntA1 ALA 77 HA -0.20 0.02 0.33 -0.75 4.34 3.73 1sntA1 ALA 77 HB3 -0.79 0.01 0.05 -0.04 1.41 0.64 1sntA1 ARG 78 H 0.03 0.68 0.02 -0.55 8.46 8.64 1sntA1 ARG 78 HA 0.05 0.02 0.39 -0.75 4.34 4.04 1sntA1 ARG 78 HB2 -0.09 0.12 -0.19 -0.04 1.90 1.69 1sntA1 ARG 78 HB3 -0.02 0.08 -0.20 -0.04 1.80 1.61 1sntA1 ARG 78 HG2 0.03 -0.13 -0.41 -0.04 1.67 1.12 1sntA1 ARG 78 HG3 0.05 0.02 -0.00 -0.04 1.67 1.70 1sntA1 ARG 78 HD2 0.02 0.02 -0.03 -0.04 3.22 3.18 1sntA1 ARG 78 HD3 -0.02 0.05 -0.02 -0.04 3.22 3.19 1sntA1 LEU 79 H 0.10 0.23 0.01 -0.55 8.37 8.17 1sntA1 LEU 79 HA 0.01 0.13 0.84 -0.75 4.35 4.59 1sntA1 LEU 79 HB2 -0.32 0.00 -0.05 -0.04 1.64 1.23 1sntA1 LEU 79 HB3 -0.27 0.04 -0.04 -0.04 1.64 1.32 1sntA1 LEU 79 HG 0.01 -0.02 -0.24 -0.04 1.64 1.35 1sntA1 LEU 79 HD13 -0.30 -0.01 -0.13 -0.04 0.93 0.45 1sntA1 LEU 79 HD23 -0.02 0.03 -0.16 -0.04 0.89 0.69 1sntA1 ASP 80 H 0.04 0.10 0.10 -0.55 8.40 8.09 1sntA1 ASP 80 HA 0.07 0.03 0.36 -0.75 4.63 4.34 1sntA1 ASP 80 HB2 0.07 -0.01 0.10 -0.04 2.71 2.83 1sntA1 ASP 80 HB3 0.06 0.01 0.01 -0.04 2.70 2.74 1sntA1 GLY 81 H 0.07 0.11 0.19 -0.55 8.43 8.26 1sntA1 GLY 81 HA2 0.02 -0.01 0.36 -0.51 4.01 3.87 1sntA1 GLY 81 HA3 0.04 0.01 0.43 -0.51 4.01 3.98 1sntA1 HIS 82 H 0.20 0.42 -0.18 -0.55 8.41 8.30 1sntA1 HIS 82 HA 0.02 0.31 0.93 -0.75 4.63 5.14 1sntA1 HIS 82 HB2 0.05 0.02 -0.06 -0.04 3.26 3.23 1sntA1 HIS 82 HB3 0.05 -0.07 -0.11 -0.04 3.20 3.02 1sntA1 HIS 82 HD2 0.03 -0.01 -0.51 -0.04 6.97 6.44 1sntA1 HIS 82 HE1 0.03 -0.06 -0.11 -0.04 7.75 7.57 1sntA1 ARG 83 H 0.08 0.75 0.43 -0.55 8.46 9.16 1sntA1 ARG 83 HA 0.03 0.21 0.85 -0.75 4.34 4.67 1sntA1 ARG 83 HB2 0.02 -0.08 0.18 -0.04 1.90 1.98 1sntA1 ARG 83 HB3 0.00 -0.01 0.10 -0.04 1.80 1.85 1sntA1 ARG 83 HG2 -0.01 -0.15 0.09 -0.04 1.67 1.56 1sntA1 ARG 83 HG3 -0.01 0.18 0.04 -0.04 1.67 1.84 1sntA1 ARG 83 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.17 1sntA1 ARG 83 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.16 1sntA1 SER 84 H -0.00 0.74 0.29 -0.55 8.46 8.94 1sntA1 SER 84 HA 0.13 0.30 1.08 -0.75 4.49 5.25 1sntA1 SER 84 HB2 -0.13 -0.07 0.21 -0.04 3.95 3.92 1sntA1 SER 84 HB3 -0.26 -0.04 -0.00 -0.04 3.93 3.59 1sntA1 MET 85 H 0.13 0.63 0.33 -0.55 8.47 9.02 1sntA1 MET 85 HA 0.01 0.12 0.61 -0.75 4.52 4.50 1sntA1 MET 85 HB2 0.02 -0.08 0.08 -0.04 2.15 2.13 1sntA1 MET 85 HB3 0.01 0.07 -0.22 -0.04 2.03 1.85 1sntA1 MET 85 HG2 0.04 0.10 -0.14 -0.04 2.63 2.59 1sntA1 MET 85 HG3 0.02 -0.01 -0.17 -0.04 2.56 2.36 1sntA1 MET 85 HE3 0.01 0.01 -0.18 -0.04 2.10 1.89 1sntA1 ASN 86 H 0.04 0.11 0.13 -0.55 8.53 8.26 1sntA1 ASN 86 HA 0.08 0.06 0.40 -0.75 4.76 4.55 1sntA1 ASN 86 HB2 0.06 -0.04 -0.14 -0.04 2.88 2.72 1sntA1 ASN 86 HB3 0.08 0.25 0.22 -0.04 2.79 3.30 1sntA1 ASN 86 HD21 0.19 -0.07 -0.10 -0.04 7.03 7.01 1sntA1 ASN 86 HD22 0.12 0.50 -0.13 -0.04 7.74 8.18 1sntA1 PRO 87 HA -0.01 0.17 0.45 -0.51 4.44 4.54 1sntA1 PRO 87 HB2 -0.19 -0.02 -0.09 -0.04 2.28 1.93 1sntA1 PRO 87 HB3 -0.11 0.00 -0.03 -0.04 2.02 1.84 1sntA1 PRO 87 HG2 0.07 0.05 -0.03 -0.04 2.03 2.08 1sntA1 PRO 87 HG3 0.06 0.01 -0.15 -0.04 2.03 1.91 1sntA1 PRO 87 HD2 0.05 0.04 0.18 -0.04 3.68 3.91 1sntA1 PRO 87 HD3 0.00 0.07 -0.10 -0.04 3.65 3.59 1sntA1 CYS 88 H 0.03 0.47 0.18 -0.55 8.50 8.63 1sntA1 CYS 88 HA 0.10 0.34 0.71 -0.75 4.58 4.97 1sntA1 CYS 88 HB2 0.21 -0.10 0.10 -0.04 2.97 3.13 1sntA1 CYS 88 HB3 0.14 0.00 0.05 -0.04 2.97 3.12 1sntA1 PRO 89 HA 0.14 0.38 0.92 -0.51 4.44 5.37 1sntA1 PRO 89 HB2 0.29 -0.02 -0.09 -0.04 2.28 2.42 1sntA1 PRO 89 HB3 -0.28 -0.01 -0.03 -0.04 2.02 1.66 1sntA1 PRO 89 HG2 0.29 0.05 -0.08 -0.04 2.03 2.24 1sntA1 PRO 89 HG3 0.28 0.01 -0.30 -0.04 2.03 1.98 1sntA1 PRO 89 HD2 0.15 0.15 -0.29 -0.04 3.68 3.64 1sntA1 PRO 89 HD3 -0.08 0.10 -0.32 -0.04 3.65 3.31 1sntA1 LEU 90 H 0.34 0.55 0.41 -0.55 8.37 9.12 1sntA1 LEU 90 HA 0.34 0.14 0.71 -0.75 4.35 4.79 1sntA1 LEU 90 HB2 0.35 0.09 -0.20 -0.04 1.64 1.84 1sntA1 LEU 90 HB3 0.42 -0.06 -0.01 -0.04 1.64 1.95 1sntA1 LEU 90 HG 0.24 0.00 -0.37 -0.04 1.64 1.46 1sntA1 LEU 90 HD13 0.19 -0.00 -0.16 -0.04 0.93 0.92 1sntA1 LEU 90 HD23 0.25 -0.04 -0.08 -0.04 0.89 0.98 1sntA1 TYR 91 H 0.39 0.27 0.18 -0.55 8.29 8.58 1sntA1 TYR 91 HA 0.24 0.16 0.87 -0.75 4.56 5.08 1sntA1 TYR 91 HB2 0.18 0.02 -0.00 -0.04 3.06 3.21 1sntA1 TYR 91 HB3 0.18 0.04 0.20 -0.04 2.98 3.36 1sntA1 TYR 91 HD2 0.12 0.02 -0.06 -0.04 7.15 7.20 1sntA1 TYR 91 HE2 0.08 0.02 -0.02 -0.04 6.85 6.89 1sntA1 ASP 92 H 0.01 0.79 0.15 -0.55 8.40 8.80 1sntA1 ASP 92 HA -0.01 0.14 0.73 -0.75 4.63 4.73 1sntA1 ASP 92 HB2 0.36 0.10 0.05 -0.04 2.71 3.18 1sntA1 ASP 92 HB3 0.08 -0.12 0.23 -0.04 2.70 2.86 1sntA1 ALA 93 H -0.14 0.29 0.18 -0.55 8.40 8.18 1sntA1 ALA 93 HA -0.47 0.09 0.40 -0.75 4.34 3.60 1sntA1 ALA 93 HB3 0.10 0.03 0.09 -0.04 1.41 1.60 1sntA1 GLN 94 H -0.01 0.04 -0.18 -0.55 8.47 7.78 1sntA1 GLN 94 HA 0.01 0.15 0.50 -0.75 4.36 4.26 1sntA1 GLN 94 HB2 0.13 0.03 0.10 -0.04 2.15 2.36 1sntA1 GLN 94 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.99 1sntA1 GLN 94 HG2 -0.03 -0.02 -0.07 -0.04 2.40 2.25 1sntA1 GLN 94 HG3 0.03 0.01 0.05 -0.04 2.39 2.44 1sntA1 GLN 94 HE21 0.08 0.13 -0.03 -0.04 6.97 7.11 1sntA1 GLN 94 HE22 0.06 -0.04 -0.01 -0.04 7.69 7.66 1sntA1 THR 95 H -0.09 -0.02 -0.10 -0.55 8.28 7.53 1sntA1 THR 95 HA -0.08 0.25 0.81 -0.75 4.39 4.61 1sntA1 THR 95 HB -0.10 0.03 0.10 -0.04 4.32 4.31 1sntA1 THR 95 HG23 -0.34 0.01 -0.05 -0.04 1.22 0.80 1sntA1 GLY 96 H -0.15 0.52 -0.00 -0.55 8.43 8.25 1sntA1 GLY 96 HA2 -0.03 0.02 0.31 -0.51 4.01 3.80 1sntA1 GLY 96 HA3 0.03 0.10 0.57 -0.51 4.01 4.21 1sntA1 THR 97 H -0.04 -0.07 -0.39 -0.55 8.28 7.23 1sntA1 THR 97 HA -0.08 0.17 0.58 -0.75 4.39 4.30 1sntA1 THR 97 HB -0.01 -0.07 0.03 -0.04 4.32 4.22 1sntA1 THR 97 HG23 -0.36 0.04 -0.08 -0.04 1.22 0.78 1sntA1 LEU 98 H -0.10 0.49 0.43 -0.55 8.37 8.64 1sntA1 LEU 98 HA 0.28 0.26 1.08 -0.75 4.35 5.21 1sntA1 LEU 98 HB2 -0.03 -0.15 0.08 -0.04 1.64 1.51 1sntA1 LEU 98 HB3 0.35 0.10 -0.01 -0.04 1.64 2.04 1sntA1 LEU 98 HG 0.02 -0.09 -0.02 -0.04 1.64 1.51 1sntA1 LEU 98 HD13 0.15 -0.00 -0.30 -0.04 0.93 0.74 1sntA1 LEU 98 HD23 0.37 0.02 -0.18 -0.04 0.89 1.06 1sntA1 PHE 99 H 0.46 0.85 0.41 -0.55 8.34 9.51 1sntA1 PHE 99 HA 0.05 0.19 1.01 -0.75 4.62 5.12 1sntA1 PHE 99 HB2 0.12 -0.03 0.09 -0.04 3.15 3.29 1sntA1 PHE 99 HB3 -0.65 0.04 -0.09 -0.04 3.06 2.32 1sntA1 PHE 99 HD2 -0.05 0.03 -0.21 -0.04 7.28 7.01 1sntA1 PHE 99 HE2 0.15 -0.01 -0.12 -0.04 7.38 7.35 1sntA1 PHE 99 HZ 0.13 0.20 -0.06 -0.04 7.32 7.55 1sntA1 LEU 100 H 0.02 0.58 0.21 -0.55 8.37 8.63 1sntA1 LEU 100 HA -0.07 0.16 0.81 -0.75 4.35 4.49 1sntA1 LEU 100 HB2 -0.44 -0.03 -0.12 -0.04 1.64 1.00 1sntA1 LEU 100 HB3 -0.32 -0.04 0.11 -0.04 1.64 1.35 1sntA1 LEU 100 HG -0.17 0.09 -0.34 -0.04 1.64 1.18 1sntA1 LEU 100 HD13 -0.80 -0.01 -0.16 -0.04 0.93 -0.08 1sntA1 LEU 100 HD23 -0.63 -0.01 -0.13 -0.04 0.89 0.08 1sntA1 PHE 101 H 0.17 0.66 0.14 -0.55 8.34 8.75 1sntA1 PHE 101 HA 0.00 0.20 0.91 -0.75 4.62 4.98 1sntA1 PHE 101 HB2 0.01 0.09 0.16 -0.04 3.15 3.37 1sntA1 PHE 101 HB3 -0.09 0.00 0.11 -0.04 3.06 3.04 1sntA1 PHE 101 HD2 -0.04 0.20 -0.02 -0.04 7.28 7.38 1sntA1 PHE 101 HE2 0.08 -0.02 -0.14 -0.04 7.38 7.25 1sntA1 PHE 101 HZ 0.17 -0.06 -0.15 -0.04 7.32 7.23 1sntA1 PHE 102 H -0.14 0.56 0.34 -0.55 8.34 8.54 1sntA1 PHE 102 HA 0.01 0.36 0.49 -0.75 4.62 4.73 1sntA1 PHE 102 HB2 -0.04 0.11 -0.01 -0.04 3.15 3.17 1sntA1 PHE 102 HB3 -0.07 0.03 -0.34 -0.04 3.06 2.63 1sntA1 PHE 102 HD2 -0.07 0.16 -0.42 -0.04 7.28 6.91 1sntA1 PHE 102 HE2 -0.06 -0.05 -0.37 -0.04 7.38 6.86 1sntA1 PHE 102 HZ -0.04 0.00 -0.31 -0.04 7.32 6.92 1sntA1 ILE 103 H 0.19 0.74 0.34 -0.55 8.25 8.98 1sntA1 ILE 103 HA -0.08 0.25 1.06 -0.75 4.18 4.66 1sntA1 ILE 103 HB 0.00 -0.02 0.08 -0.04 1.89 1.91 1sntA1 ILE 103 HG12 -0.00 0.03 -0.04 -0.04 1.49 1.43 1sntA1 ILE 103 HG13 -0.11 -0.02 0.11 -0.04 1.21 1.15 1sntA1 ILE 103 HG23 -0.17 0.01 -0.08 -0.04 0.93 0.65 1sntA1 ILE 103 HD13 -0.17 0.01 -0.13 -0.04 0.88 0.54 1sntA1 ALA 104 H -0.02 0.53 0.38 -0.55 8.40 8.74 1sntA1 ALA 104 HA 0.16 0.48 1.05 -0.75 4.34 5.28 1sntA1 ALA 104 HB3 0.07 -0.03 -0.07 -0.04 1.41 1.34 1sntA1 ILE 105 H 0.13 0.57 0.35 -0.55 8.25 8.75 1sntA1 ILE 105 HA 0.13 0.27 0.99 -0.75 4.18 4.81 1sntA1 ILE 105 HB 0.01 -0.00 0.08 -0.04 1.89 1.94 1sntA1 ILE 105 HG12 -0.01 0.00 -0.03 -0.04 1.49 1.41 1sntA1 ILE 105 HG13 -0.00 -0.09 -0.51 -0.04 1.21 0.56 1sntA1 ILE 105 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1sntA1 ILE 105 HD13 -0.04 0.01 -0.06 -0.04 0.88 0.75 1sntA1 PRO 106 HA -0.48 0.33 0.38 -0.51 4.44 4.16 1sntA1 PRO 106 HB2 -0.10 -0.01 0.15 -0.04 2.28 2.28 1sntA1 PRO 106 HB3 -0.20 0.04 0.13 -0.04 2.02 1.94 1sntA1 PRO 106 HG2 -0.05 0.02 0.11 -0.04 2.03 2.07 1sntA1 PRO 106 HG3 -0.35 0.04 0.06 -0.04 2.03 1.74 1sntA1 PRO 106 HD2 -0.01 0.05 0.22 -0.04 3.68 3.89 1sntA1 PRO 106 HD3 0.08 0.33 0.26 -0.04 3.65 4.28 1sntA1 ALA 119 HA 0.03 -0.05 0.26 -0.75 4.34 3.82 1sntA1 ALA 119 HB3 0.03 -0.02 0.01 -0.04 1.41 1.39 1sntA1 ASN 120 H -0.04 0.09 0.15 -0.55 8.53 8.19 1sntA1 ASN 120 HA 0.00 0.22 0.67 -0.75 4.76 4.90 1sntA1 ASN 120 HB2 -0.23 0.39 0.19 -0.04 2.88 3.18 1sntA1 ASN 120 HB3 -0.70 -0.11 0.10 -0.04 2.79 2.03 1sntA1 ASN 120 HD21 0.31 -0.15 -0.16 -0.04 7.03 6.99 1sntA1 ASN 120 HD22 -0.58 0.44 0.04 -0.04 7.74 7.60 1sntA1 VAL 121 H 0.07 0.18 0.34 -0.55 8.24 8.28 1sntA1 VAL 121 HA 0.21 0.17 0.84 -0.75 4.13 4.59 1sntA1 VAL 121 HB 0.08 -0.05 0.19 -0.04 2.12 2.30 1sntA1 VAL 121 HG13 0.06 0.05 -0.31 -0.04 0.97 0.72 1sntA1 VAL 121 HG23 0.04 0.01 0.55 -0.04 0.95 1.50 1sntA1 THR 122 H 0.16 0.04 0.12 -0.55 8.28 8.06 1sntA1 THR 122 HA 0.06 0.22 0.77 -0.75 4.39 4.69 1sntA1 THR 122 HB -0.03 -0.05 0.11 -0.04 4.32 4.30 1sntA1 THR 122 HG23 -0.52 0.04 -0.04 -0.04 1.22 0.66 1sntA1 ARG 123 H 0.03 0.65 0.42 -0.55 8.46 9.00 1sntA1 ARG 123 HA 0.21 0.12 1.00 -0.75 4.34 4.91 1sntA1 ARG 123 HB2 -0.02 -0.00 0.11 -0.04 1.90 1.94 1sntA1 ARG 123 HB3 -0.04 -0.08 -0.05 -0.04 1.80 1.59 1sntA1 ARG 123 HG2 0.14 0.12 -0.41 -0.04 1.67 1.48 1sntA1 ARG 123 HG3 -0.01 0.01 -0.08 -0.04 1.67 1.55 1sntA1 ARG 123 HD2 0.00 0.00 -0.08 -0.04 3.22 3.11 1sntA1 ARG 123 HD3 -0.04 -0.10 -0.04 -0.04 3.22 2.99 1sntA1 LEU 124 H 0.15 0.06 0.17 -0.55 8.37 8.20 1sntA1 LEU 124 HA -0.00 0.27 0.84 -0.75 4.35 4.70 1sntA1 LEU 124 HB2 0.32 0.06 -0.05 -0.04 1.64 1.93 1sntA1 LEU 124 HB3 -0.05 -0.17 0.04 -0.04 1.64 1.41 1sntA1 LEU 124 HG -0.26 -0.05 -0.29 -0.04 1.64 1.00 1sntA1 LEU 124 HD13 -0.09 0.05 0.00 -0.04 0.93 0.85 1sntA1 LEU 124 HD23 -0.81 0.00 -0.18 -0.04 0.89 -0.15 1sntA1 CYS 125 H -0.39 0.83 0.40 -0.55 8.50 8.79 1sntA1 CYS 125 HA -0.25 0.15 1.13 -0.75 4.58 4.85 1sntA1 CYS 125 HB2 -1.91 0.07 -0.18 -0.04 2.97 0.91 1sntA1 CYS 125 HB3 -0.56 -0.06 -0.03 -0.04 2.97 2.28 1sntA1 GLN 126 H -0.18 0.30 0.30 -0.55 8.47 8.34 1sntA1 GLN 126 HA -0.05 0.37 0.72 -0.75 4.36 4.64 1sntA1 GLN 126 HB2 -0.23 -0.02 -0.06 -0.04 2.15 1.80 1sntA1 GLN 126 HB3 -0.02 0.04 -0.22 -0.04 2.02 1.79 1sntA1 GLN 126 HG2 0.06 0.03 -0.08 -0.04 2.40 2.38 1sntA1 GLN 126 HG3 0.05 -0.05 -0.22 -0.04 2.39 2.13 1sntA1 GLN 126 HE21 0.31 0.03 -0.14 -0.04 6.97 7.13 1sntA1 GLN 126 HE22 0.10 -0.05 -0.19 -0.04 7.69 7.51 1sntA1 VAL 127 H 0.07 0.55 0.28 -0.55 8.24 8.59 1sntA1 VAL 127 HA 0.14 0.21 0.66 -0.75 4.13 4.39 1sntA1 VAL 127 HB 0.28 0.02 -0.07 -0.04 2.12 2.30 1sntA1 VAL 127 HG13 0.19 -0.02 -0.46 -0.04 0.97 0.64 1sntA1 VAL 127 HG23 -0.14 0.00 -0.12 -0.04 0.95 0.65 1sntA1 THR 128 H 0.13 0.14 0.17 -0.55 8.28 8.16 1sntA1 THR 128 HA 0.07 0.40 1.14 -0.75 4.39 5.25 1sntA1 THR 128 HB -0.30 -0.01 0.06 -0.04 4.32 4.03 1sntA1 THR 128 HG23 -0.61 0.02 -0.15 -0.04 1.22 0.44 1sntA1 SER 129 H -0.21 0.53 0.36 -0.55 8.46 8.59 1sntA1 SER 129 HA -0.34 0.20 0.92 -0.75 4.49 4.52 1sntA1 SER 129 HB2 -1.79 0.19 -0.14 -0.04 3.95 2.17 1sntA1 SER 129 HB3 -0.87 0.00 0.06 -0.04 3.93 3.08 1sntA1 THR 130 H -0.25 0.23 0.16 -0.55 8.28 7.88 1sntA1 THR 130 HA -0.18 0.25 0.92 -0.75 4.39 4.62 1sntA1 THR 130 HB -0.13 0.07 0.16 -0.04 4.32 4.37 1sntA1 THR 130 HG23 -0.12 0.01 -0.12 -0.04 1.22 0.94 1sntA1 ASP 131 H -0.32 -0.01 -0.02 -0.55 8.40 7.50 1sntA1 ASP 131 HA -0.42 0.33 0.90 -0.75 4.63 4.68 1sntA1 ASP 131 HB2 -0.14 0.09 0.17 -0.04 2.71 2.79 1sntA1 ASP 131 HB3 -0.17 0.08 -0.04 -0.04 2.70 2.54 1sntA1 HIS 132 H -0.40 0.24 -0.23 -0.55 8.41 7.47 1sntA1 HIS 132 HA -0.05 0.10 0.22 -0.75 4.63 4.14 1sntA1 HIS 132 HB2 -0.07 0.18 -0.00 -0.04 3.26 3.33 1sntA1 HIS 132 HB3 -0.05 0.01 0.09 -0.04 3.20 3.20 1sntA1 HIS 132 HD2 -0.01 0.03 -0.02 -0.04 6.97 6.92 1sntA1 HIS 132 HE1 -0.03 0.02 -0.06 -0.04 7.75 7.64 1sntA1 GLY 133 H -0.40 -0.12 -0.35 -0.55 8.43 7.01 1sntA1 GLY 133 HA2 -1.27 0.01 0.10 -0.51 4.01 2.34 1sntA1 GLY 133 HA3 -0.08 0.17 0.35 -0.51 4.01 3.94 1sntA1 ARG 134 H -0.23 0.17 -0.31 -0.55 8.46 7.54 1sntA1 ARG 134 HA 0.01 0.15 0.51 -0.75 4.34 4.26 1sntA1 ARG 134 HB2 -0.09 -0.07 0.08 -0.04 1.90 1.78 1sntA1 ARG 134 HB3 -0.02 -0.02 0.02 -0.04 1.80 1.73 1sntA1 ARG 134 HG2 0.00 0.01 -0.12 -0.04 1.67 1.52 1sntA1 ARG 134 HG3 -0.01 0.36 0.04 -0.04 1.67 2.01 1sntA1 ARG 134 HD2 -0.00 -0.04 -0.00 -0.04 3.22 3.13 1sntA1 ARG 134 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.14 1sntA1 THR 135 H -0.34 0.00 0.00 -0.55 8.28 7.40 1sntA1 THR 135 HA 0.02 0.24 0.80 -0.75 4.39 4.69 1sntA1 THR 135 HB -0.02 0.07 0.02 -0.04 4.32 4.36 1sntA1 THR 135 HG23 -0.03 0.01 -0.19 -0.04 1.22 0.97 1sntA1 TRP 136 H 0.25 0.20 0.11 -0.55 7.97 7.98 1sntA1 TRP 136 HA -0.00 0.27 1.04 -0.75 4.62 5.17 1sntA1 TRP 136 HB2 0.02 -0.05 -0.05 -0.04 3.23 3.12 1sntA1 TRP 136 HB3 0.02 0.03 -0.07 -0.04 3.23 3.16 1sntA1 TRP 136 HD1 0.04 -0.01 -0.24 -0.04 7.22 6.97 1sntA1 TRP 136 HE1 0.09 0.20 -0.25 -0.04 10.20 10.20 1sntA1 TRP 136 HE3 0.01 -0.02 -0.63 -0.04 7.59 6.91 1sntA1 TRP 136 HZ2 0.28 0.09 -0.14 -0.04 7.44 7.63 1sntA1 TRP 136 HZ3 0.04 0.03 -0.40 -0.04 7.13 6.76 1sntA1 TRP 136 HH2 0.29 0.01 -0.24 -0.04 7.19 7.21 1sntA1 SER 137 H 0.19 0.46 0.30 -0.55 8.46 8.86 1sntA1 SER 137 HA 0.06 0.03 0.47 -0.75 4.49 4.30 1sntA1 SER 137 HB2 0.04 -0.02 0.17 -0.04 3.95 4.10 1sntA1 SER 137 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 1sntA1 SER 138 H 0.05 0.02 0.17 -0.55 8.46 8.16 1sntA1 SER 138 HA 0.07 0.12 0.53 -0.75 4.49 4.45 1sntA1 SER 138 HB2 0.04 0.10 0.13 -0.04 3.95 4.18 1sntA1 SER 138 HB3 0.04 -0.06 0.15 -0.04 3.93 4.02 1sntA1 PRO 139 HA 0.12 0.20 0.52 -0.51 4.44 4.77 1sntA1 PRO 139 HB2 0.10 -0.09 -0.11 -0.04 2.28 2.15 1sntA1 PRO 139 HB3 0.22 0.11 0.09 -0.04 2.02 2.41 1sntA1 PRO 139 HG2 0.05 -0.10 0.12 -0.04 2.03 2.06 1sntA1 PRO 139 HG3 0.08 0.29 0.17 -0.04 2.03 2.53 1sntA1 PRO 139 HD2 0.06 -0.05 0.29 -0.04 3.68 3.94 1sntA1 PRO 139 HD3 0.08 0.33 0.34 -0.04 3.65 4.36 1sntA1 ARG 140 H 0.03 0.58 0.34 -0.55 8.46 8.86 1sntA1 ARG 140 HA 0.01 0.12 0.89 -0.75 4.34 4.61 1sntA1 ARG 140 HB2 0.05 0.04 -0.04 -0.04 1.90 1.91 1sntA1 ARG 140 HB3 0.05 0.01 0.12 -0.04 1.80 1.94 1sntA1 ARG 140 HG2 0.05 -0.03 -0.43 -0.04 1.67 1.22 1sntA1 ARG 140 HG3 0.04 -0.01 -0.05 -0.04 1.67 1.61 1sntA1 ARG 140 HD2 0.09 -0.02 -0.07 -0.04 3.22 3.18 1sntA1 ARG 140 HD3 0.13 -0.02 -0.10 -0.04 3.22 3.20 1sntA1 ASP 141 H -0.02 0.19 0.09 -0.55 8.40 8.11 1sntA1 ASP 141 HA -0.10 0.18 0.73 -0.75 4.63 4.68 1sntA1 ASP 141 HB2 -0.06 0.05 0.06 -0.04 2.71 2.72 1sntA1 ASP 141 HB3 -0.05 -0.02 0.20 -0.04 2.70 2.79 1sntA1 LEU 142 H -0.11 0.63 0.36 -0.55 8.37 8.70 1sntA1 LEU 142 HA -0.03 0.12 0.60 -0.75 4.35 4.29 1sntA1 LEU 142 HB2 -0.26 0.04 -0.13 -0.04 1.64 1.26 1sntA1 LEU 142 HB3 -0.26 -0.05 -0.01 -0.04 1.64 1.28 1sntA1 LEU 142 HG -0.02 0.12 -0.15 -0.04 1.64 1.55 1sntA1 LEU 142 HD13 -0.09 0.00 -0.20 -0.04 0.93 0.60 1sntA1 LEU 142 HD23 0.20 0.00 -0.18 -0.04 0.89 0.87 1sntA1 THR 143 H -0.09 0.22 -0.05 -0.55 8.28 7.81 1sntA1 THR 143 HA -0.10 0.05 0.33 -0.75 4.39 3.92 1sntA1 THR 143 HB -0.16 -0.04 0.10 -0.04 4.32 4.17 1sntA1 THR 143 HG23 -0.28 0.05 -0.07 -0.04 1.22 0.88 1sntA1 ASP 144 H -0.13 0.14 -0.11 -0.55 8.40 7.76 1sntA1 ASP 144 HA -0.16 0.07 0.43 -0.75 4.63 4.21 1sntA1 ASP 144 HB2 -0.07 -0.00 0.08 -0.04 2.71 2.68 1sntA1 ASP 144 HB3 -0.07 0.00 -0.01 -0.04 2.70 2.58 1sntA1 ALA 145 H -0.04 0.10 -0.19 -0.55 8.40 7.73 1sntA1 ALA 145 HA 0.02 0.05 0.40 -0.75 4.34 4.06 1sntA1 ALA 145 HB3 0.08 0.00 0.07 -0.04 1.41 1.52 1sntA1 ALA 146 H -0.09 0.49 -0.21 -0.55 8.40 8.05 1sntA1 ALA 146 HA 0.13 0.18 0.73 -0.75 4.34 4.62 1sntA1 ALA 146 HB3 -0.51 -0.02 -0.12 -0.04 1.41 0.73 1sntA1 ILE 147 H -0.07 0.49 0.05 -0.55 8.25 8.17 1sntA1 ILE 147 HA 0.11 0.17 0.81 -0.75 4.18 4.52 1sntA1 ILE 147 HB -0.13 0.10 0.08 -0.04 1.89 1.91 1sntA1 ILE 147 HG12 0.30 0.03 -0.16 -0.04 1.49 1.62 1sntA1 ILE 147 HG13 -0.02 -0.08 -0.17 -0.04 1.21 0.90 1sntA1 ILE 147 HG23 -0.56 -0.02 -0.24 -0.04 0.93 0.07 1sntA1 ILE 147 HD13 -0.42 -0.01 -0.11 -0.04 0.88 0.30 1sntA1 GLY 148 H -0.09 0.28 0.10 -0.55 8.43 8.17 1sntA1 GLY 148 HA2 -0.07 0.09 0.34 -0.51 4.01 3.86 1sntA1 GLY 148 HA3 -0.07 0.11 0.48 -0.51 4.01 4.02 1sntA1 PRO 149 HA -0.07 0.06 0.45 -0.51 4.44 4.37 1sntA1 PRO 149 HB2 -0.07 0.05 0.04 -0.04 2.28 2.26 1sntA1 PRO 149 HB3 -0.05 0.03 0.10 -0.04 2.02 2.05 1sntA1 PRO 149 HG2 -0.04 0.05 0.09 -0.04 2.03 2.09 1sntA1 PRO 149 HG3 -0.04 0.03 0.09 -0.04 2.03 2.06 1sntA1 PRO 149 HD2 -0.07 0.16 0.24 -0.04 3.68 3.97 1sntA1 PRO 149 HD3 -0.05 0.12 0.24 -0.04 3.65 3.91 1sntA1 ALA 150 H -0.19 0.26 -0.23 -0.55 8.40 7.69 1sntA1 ALA 150 HA -0.25 0.04 0.32 -0.75 4.34 3.69 1sntA1 ALA 150 HB3 -0.29 0.05 0.01 -0.04 1.41 1.14 1sntA1 TYR 151 H -0.30 0.36 -0.72 -0.55 8.29 7.08 1sntA1 TYR 151 HA -0.97 0.02 0.23 -0.75 4.56 3.09 1sntA1 TYR 151 HB2 -0.32 0.09 0.00 -0.04 3.06 2.79 1sntA1 TYR 151 HB3 -0.22 -0.02 0.02 -0.04 2.98 2.72 1sntA1 TYR 151 HD2 -0.14 -0.03 -0.11 -0.04 7.15 6.83 1sntA1 TYR 151 HE2 0.23 0.11 -0.04 -0.04 6.85 7.11 1sntA1 ARG 152 H -0.13 0.30 -0.16 -0.55 8.46 7.93 1sntA1 ARG 152 HA -0.16 0.11 0.57 -0.75 4.34 4.10 1sntA1 ARG 152 HB2 -0.02 -0.01 0.16 -0.04 1.90 1.98 1sntA1 ARG 152 HB3 0.02 -0.04 0.11 -0.04 1.80 1.86 1sntA1 ARG 152 HG2 -0.08 0.27 0.13 -0.04 1.67 1.94 1sntA1 ARG 152 HG3 -0.06 -0.01 -0.11 -0.04 1.67 1.45 1sntA1 ARG 152 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.16 1sntA1 ARG 152 HD3 0.00 -0.04 0.05 -0.04 3.22 3.19 1sntA1 GLU 153 H -0.40 0.55 -0.51 -0.55 8.60 7.69 1sntA1 GLU 153 HA -0.09 0.13 0.72 -0.75 4.29 4.28 1sntA1 GLU 153 HB2 -0.15 0.14 0.08 -0.04 2.09 2.12 1sntA1 GLU 153 HB3 0.02 -0.07 0.13 -0.04 1.99 2.03 1sntA1 GLU 153 HG2 -0.07 -0.01 -0.06 -0.04 2.34 2.16 1sntA1 GLU 153 HG3 -0.17 -0.00 -0.05 -0.04 2.34 2.09 1sntA1 TRP 154 H -0.14 0.39 -0.21 -0.55 7.97 7.47 1sntA1 TRP 154 HA -0.02 0.08 1.13 -0.75 4.62 5.06 1sntA1 TRP 154 HB2 -0.01 0.01 -0.09 -0.04 3.23 3.10 1sntA1 TRP 154 HB3 0.09 0.06 0.07 -0.04 3.23 3.40 1sntA1 TRP 154 HD1 -0.02 0.09 -0.60 -0.04 7.22 6.65 1sntA1 TRP 154 HE1 0.13 -0.04 -0.13 -0.04 10.20 10.12 1sntA1 TRP 154 HE3 0.02 -0.02 -0.21 -0.04 7.59 7.34 1sntA1 TRP 154 HZ2 -0.33 0.01 -0.13 -0.04 7.44 6.95 1sntA1 TRP 154 HZ3 -0.65 -0.04 -0.18 -0.04 7.13 6.23 1sntA1 TRP 154 HH2 -0.37 0.02 -0.15 -0.04 7.19 6.65 1sntA1 SER 155 H 0.24 0.43 0.28 -0.55 8.46 8.86 1sntA1 SER 155 HA 0.08 0.17 0.57 -0.75 4.49 4.56 1sntA1 SER 155 HB2 0.03 0.01 0.02 -0.04 3.95 3.98 1sntA1 SER 155 HB3 0.08 -0.02 0.04 -0.04 3.93 3.99 1sntA1 THR 156 H 0.28 0.24 0.23 -0.55 8.28 8.49 1sntA1 THR 156 HA 0.20 0.05 0.41 -0.75 4.39 4.30 1sntA1 THR 156 HB 0.04 0.18 -0.14 -0.04 4.32 4.36 1sntA1 THR 156 HG23 0.10 -0.01 -0.22 -0.04 1.22 1.05 1sntA1 PHE 157 H -0.18 0.32 0.21 -0.55 8.34 8.14 1sntA1 PHE 157 HA -0.15 0.11 0.67 -0.75 4.62 4.50 1sntA1 PHE 157 HB2 -0.03 0.16 0.15 -0.04 3.15 3.38 1sntA1 PHE 157 HB3 0.13 0.01 -0.19 -0.04 3.06 2.97 1sntA1 PHE 157 HD2 0.31 0.02 -0.29 -0.04 7.28 7.27 1sntA1 PHE 157 HE2 0.30 0.07 -0.22 -0.04 7.38 7.49 1sntA1 PHE 157 HZ 0.18 -0.16 -0.29 -0.04 7.32 7.01 1sntA1 ALA 158 H -0.21 0.61 0.35 -0.55 8.40 8.61 1sntA1 ALA 158 HA -0.19 0.05 0.52 -0.75 4.34 3.97 1sntA1 ALA 158 HB3 -0.32 0.03 -0.11 -0.04 1.41 0.98 1sntA1 VAL 159 H 0.00 0.21 0.13 -0.55 8.24 8.03 1sntA1 VAL 159 HA -0.02 0.20 1.08 -0.75 4.13 4.64 1sntA1 VAL 159 HB -0.02 0.08 0.04 -0.04 2.12 2.18 1sntA1 VAL 159 HG13 0.08 -0.04 -0.18 -0.04 0.97 0.79 1sntA1 VAL 159 HG23 0.05 -0.01 -0.11 -0.04 0.95 0.84 1sntA1 GLY 160 H -0.00 0.59 0.18 -0.55 8.43 8.65 1sntA1 GLY 160 HA2 0.02 0.18 0.35 -0.51 4.01 4.04 1sntA1 GLY 160 HA3 0.06 -0.01 0.32 -0.51 4.01 3.86 1sntA1 PRO 161 HA 0.10 0.19 0.33 -0.51 4.44 4.56 1sntA1 PRO 161 HB2 0.17 0.12 0.03 -0.04 2.28 2.56 1sntA1 PRO 161 HB3 0.16 -0.08 0.14 -0.04 2.02 2.19 1sntA1 PRO 161 HG2 0.17 0.07 0.01 -0.04 2.03 2.23 1sntA1 PRO 161 HG3 0.38 -0.10 0.10 -0.04 2.03 2.37 1sntA1 PRO 161 HD2 0.09 0.04 0.25 -0.04 3.68 4.01 1sntA1 PRO 161 HD3 0.22 0.01 0.28 -0.04 3.65 4.12 1sntA1 GLY 162 H 0.12 0.38 0.22 -0.55 8.43 8.60 1sntA1 GLY 162 HA2 0.19 -0.11 0.58 -0.51 4.01 4.16 1sntA1 GLY 162 HA3 0.13 0.18 0.92 -0.51 4.01 4.73 1sntA1 HIS 163 H 0.38 -0.00 0.35 -0.55 8.41 8.59 1sntA1 HIS 163 HA 0.18 0.11 0.54 -0.75 4.63 4.71 1sntA1 HIS 163 HB2 0.21 0.01 0.34 -0.04 3.26 3.79 1sntA1 HIS 163 HB3 0.21 0.11 0.40 -0.04 3.20 3.87 1sntA1 HIS 163 HD2 0.18 0.17 0.06 -0.04 6.97 7.33 1sntA1 HIS 163 HE1 0.15 -0.13 0.17 -0.04 7.75 7.89 1sntA1 CYS 164 H 0.24 0.42 0.31 -0.55 8.50 8.93 1sntA1 CYS 164 HA -0.02 0.22 1.15 -0.75 4.58 5.17 1sntA1 CYS 164 HB2 0.09 0.04 0.38 -0.04 2.97 3.44 1sntA1 CYS 164 HB3 0.03 -0.01 0.25 -0.04 2.97 3.21 1sntA1 LEU 165 H 0.11 0.60 0.42 -0.55 8.37 8.95 1sntA1 LEU 165 HA 0.21 0.18 1.10 -0.75 4.35 5.09 1sntA1 LEU 165 HB2 0.15 0.21 -0.04 -0.04 1.64 1.92 1sntA1 LEU 165 HB3 0.11 0.03 0.13 -0.04 1.64 1.87 1sntA1 LEU 165 HG 0.11 -0.09 -0.45 -0.04 1.64 1.17 1sntA1 LEU 165 HD13 0.16 -0.01 0.03 -0.04 0.93 1.06 1sntA1 LEU 165 HD23 0.11 -0.02 -0.37 -0.04 0.89 0.57 1sntA1 GLN 166 H 0.16 0.28 0.27 -0.55 8.47 8.63 1sntA1 GLN 166 HA 0.08 0.33 1.04 -0.75 4.36 5.05 1sntA1 GLN 166 HB2 0.12 -0.01 0.06 -0.04 2.15 2.27 1sntA1 GLN 166 HB3 0.14 -0.03 0.23 -0.04 2.02 2.32 1sntA1 GLN 166 HG2 0.08 0.09 -0.13 -0.04 2.40 2.40 1sntA1 GLN 166 HG3 0.05 0.19 -0.08 -0.04 2.39 2.51 1sntA1 GLN 166 HE21 0.11 -0.32 0.14 -0.04 6.97 6.86 1sntA1 GLN 166 HE22 0.06 0.53 0.12 -0.04 7.69 8.35 1sntA1 LEU 167 H 0.06 0.55 0.14 -0.55 8.37 8.56 1sntA1 LEU 167 HA 0.08 0.14 0.54 -0.75 4.35 4.35 1sntA1 LEU 167 HB2 0.05 -0.18 0.06 -0.04 1.64 1.53 1sntA1 LEU 167 HB3 0.05 -0.06 0.08 -0.04 1.64 1.67 1sntA1 LEU 167 HG 0.05 0.14 -0.13 -0.04 1.64 1.67 1sntA1 LEU 167 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 1sntA1 LEU 167 HD23 0.07 0.02 -0.20 -0.04 0.89 0.73 1sntA1 ASN 168 H 0.05 0.14 0.09 -0.55 8.53 8.26 1sntA1 ASN 168 HA 0.05 0.27 0.87 -0.75 4.76 5.20 1sntA1 ASN 168 HB2 0.05 -0.04 0.11 -0.04 2.88 2.96 1sntA1 ASN 168 HB3 0.04 0.02 0.22 -0.04 2.79 3.02 1sntA1 ASN 168 HD21 0.07 0.01 0.01 -0.04 7.03 7.09 1sntA1 ASN 168 HD22 0.05 -0.00 0.05 -0.04 7.74 7.80 1sntA1 ASP 169 H 0.03 -0.04 -0.45 -0.55 8.40 7.40 1sntA1 ASP 169 HA 0.01 0.21 0.62 -0.75 4.63 4.72 1sntA1 ASP 169 HB2 -0.01 -0.03 0.16 -0.04 2.71 2.78 1sntA1 ASP 169 HB3 0.01 0.08 0.06 -0.04 2.70 2.81 1sntA1 ARG 170 H -0.01 0.14 0.14 -0.55 8.46 8.17 1sntA1 ARG 170 HA 0.00 0.15 0.38 -0.75 4.34 4.12 1sntA1 ARG 170 HB2 -0.02 0.02 0.16 -0.04 1.90 2.02 1sntA1 ARG 170 HB3 -0.04 -0.06 0.12 -0.04 1.80 1.78 1sntA1 ARG 170 HG2 -0.02 -0.01 0.01 -0.04 1.67 1.61 1sntA1 ARG 170 HG3 -0.01 0.04 -0.12 -0.04 1.67 1.53 1sntA1 ARG 170 HD2 0.00 0.04 0.08 -0.04 3.22 3.31 1sntA1 ARG 170 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.21 1sntA1 ALA 171 H -0.03 -0.03 -0.16 -0.55 8.40 7.63 1sntA1 ALA 171 HA -0.02 0.18 0.49 -0.75 4.34 4.24 1sntA1 ALA 171 HB3 -0.06 0.05 0.09 -0.04 1.41 1.46 1sntA1 ARG 172 H 0.01 0.18 -0.54 -0.55 8.46 7.56 1sntA1 ARG 172 HA 0.03 0.25 0.29 -0.75 4.34 4.16 1sntA1 ARG 172 HB2 0.08 0.13 0.13 -0.04 1.90 2.20 1sntA1 ARG 172 HB3 0.07 -0.10 0.22 -0.04 1.80 1.95 1sntA1 ARG 172 HG2 0.06 0.11 -0.21 -0.04 1.67 1.58 1sntA1 ARG 172 HG3 0.08 -0.11 -0.02 -0.04 1.67 1.57 1sntA1 ARG 172 HD2 0.04 0.11 0.04 -0.04 3.22 3.37 1sntA1 ARG 172 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 1sntA1 SER 173 H 0.02 -0.13 -0.10 -0.55 8.46 7.70 1sntA1 SER 173 HA -0.12 0.13 0.46 -0.75 4.49 4.20 1sntA1 SER 173 HB2 0.05 -0.10 -0.01 -0.04 3.95 3.85 1sntA1 SER 173 HB3 -0.04 0.13 -0.04 -0.04 3.93 3.95 1sntA1 LEU 174 H -0.19 0.56 0.42 -0.55 8.37 8.62 1sntA1 LEU 174 HA 0.03 0.30 1.04 -0.75 4.35 4.96 1sntA1 LEU 174 HB2 -0.15 -0.12 0.13 -0.04 1.64 1.46 1sntA1 LEU 174 HB3 0.09 0.09 0.01 -0.04 1.64 1.79 1sntA1 LEU 174 HG -0.24 -0.13 0.05 -0.04 1.64 1.27 1sntA1 LEU 174 HD13 -0.38 -0.00 -0.18 -0.04 0.93 0.33 1sntA1 LEU 174 HD23 -0.02 0.03 -0.11 -0.04 0.89 0.75 1sntA1 VAL 175 H 0.09 0.88 0.36 -0.55 8.24 9.02 1sntA1 VAL 175 HA 0.15 0.33 1.11 -0.75 4.13 4.96 1sntA1 VAL 175 HB 0.09 -0.06 0.07 -0.04 2.12 2.17 1sntA1 VAL 175 HG13 0.09 0.01 -0.18 -0.04 0.97 0.84 1sntA1 VAL 175 HG23 0.06 -0.02 -0.26 -0.04 0.95 0.69 1sntA1 VAL 176 H 0.12 0.57 0.27 -0.55 8.24 8.65 1sntA1 VAL 176 HA -0.06 0.20 1.02 -0.75 4.13 4.54 1sntA1 VAL 176 HB -0.21 -0.09 0.14 -0.04 2.12 1.91 1sntA1 VAL 176 HG13 -0.30 0.05 -0.08 -0.04 0.97 0.60 1sntA1 VAL 176 HG23 -0.70 -0.01 -0.17 -0.04 0.95 0.03 1sntA1 PRO 177 HA -0.15 0.10 0.64 -0.51 4.44 4.53 1sntA1 PRO 177 HB2 -0.07 0.20 -0.08 -0.04 2.28 2.29 1sntA1 PRO 177 HB3 -0.05 -0.11 -0.00 -0.04 2.02 1.81 1sntA1 PRO 177 HG2 -0.04 -0.06 0.25 -0.04 2.03 2.14 1sntA1 PRO 177 HG3 -0.07 0.13 0.27 -0.04 2.03 2.32 1sntA1 PRO 177 HD2 -0.04 0.08 0.36 -0.04 3.68 4.04 1sntA1 PRO 177 HD3 -0.02 0.10 0.32 -0.04 3.65 4.01 1sntA1 ALA 178 H -0.40 0.60 0.45 -0.55 8.40 8.50 1sntA1 ALA 178 HA -0.14 0.12 0.74 -0.75 4.34 4.30 1sntA1 ALA 178 HB3 -0.73 -0.00 -0.08 -0.04 1.41 0.56 1sntA1 TYR 179 H -0.26 0.54 0.31 -0.55 8.29 8.32 1sntA1 TYR 179 HA 0.00 0.22 0.65 -0.75 4.56 4.68 1sntA1 TYR 179 HB2 -0.18 0.08 -0.21 -0.04 3.06 2.71 1sntA1 TYR 179 HB3 -0.16 0.14 -0.40 -0.04 2.98 2.52 1sntA1 TYR 179 HD2 -0.27 0.04 -0.37 -0.04 7.15 6.50 1sntA1 TYR 179 HE2 -0.03 0.10 -0.17 -0.04 6.85 6.70 1sntA1 ALA 180 H -0.01 0.61 0.34 -0.55 8.40 8.79 1sntA1 ALA 180 HA -0.19 0.13 1.05 -0.75 4.34 4.58 1sntA1 ALA 180 HB3 -1.18 0.02 -0.07 -0.04 1.41 0.14 1sntA1 TYR 181 H 0.09 0.56 0.24 -0.55 8.29 8.63 1sntA1 TYR 181 HA -0.07 0.12 0.27 -0.75 4.56 4.13 1sntA1 TYR 181 HB2 0.04 -0.11 0.19 -0.04 3.06 3.14 1sntA1 TYR 181 HB3 0.02 0.02 -0.13 -0.04 2.98 2.85 1sntA1 TYR 181 HD2 0.04 0.07 -0.27 -0.04 7.15 6.95 1sntA1 TYR 181 HE2 0.15 0.02 -0.13 -0.04 6.85 6.86 1sntA1 ARG 182 H -0.17 0.69 0.29 -0.55 8.46 8.73 1sntA1 ARG 182 HA 0.07 0.15 0.68 -0.75 4.34 4.48 1sntA1 ARG 182 HB2 -0.16 -0.06 0.22 -0.04 1.90 1.86 1sntA1 ARG 182 HB3 -0.07 0.02 0.03 -0.04 1.80 1.73 1sntA1 ARG 182 HG2 -0.64 -0.01 -0.06 -0.04 1.67 0.92 1sntA1 ARG 182 HG3 -0.61 0.18 0.13 -0.04 1.67 1.34 1sntA1 ARG 182 HD2 -1.57 0.01 0.02 -0.04 3.22 1.64 1sntA1 ARG 182 HD3 -0.46 -0.03 0.04 -0.04 3.22 2.73 1sntA1 LYS 183 H 0.11 0.75 0.37 -0.55 8.42 9.09 1sntA1 LYS 183 HA 0.04 0.07 0.70 -0.75 4.32 4.38 1sntA1 LYS 183 HB2 -0.17 0.16 0.15 -0.04 1.87 1.97 1sntA1 LYS 183 HB3 -0.10 -0.07 0.13 -0.04 1.79 1.71 1sntA1 LYS 183 HG2 0.09 -0.03 -0.06 -0.04 1.46 1.42 1sntA1 LYS 183 HG3 0.11 -0.08 -0.14 -0.04 1.46 1.31 1sntA1 LYS 183 HD2 0.17 -0.04 -0.07 -0.04 1.69 1.71 1sntA1 LYS 183 HD3 0.09 0.03 -0.25 -0.04 1.68 1.51 1sntA1 LYS 183 HE2 0.03 0.00 -0.60 -0.04 2.99 2.38 1sntA1 LYS 183 HE3 -0.07 -0.05 -0.08 -0.04 2.99 2.74 1sntA1 LEU 184 H 0.00 0.39 -0.03 -0.55 8.37 8.19 1sntA1 LEU 184 HA -0.03 0.09 0.41 -0.75 4.35 4.08 1sntA1 LEU 184 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 1sntA1 LEU 184 HB3 0.01 -0.02 0.15 -0.04 1.64 1.74 1sntA1 LEU 184 HG -0.03 0.06 -0.03 -0.04 1.64 1.60 1sntA1 LEU 184 HD13 -0.03 -0.00 0.04 -0.04 0.93 0.90 1sntA1 LEU 184 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1sntA1 HIS 185 H 0.06 -0.08 -1.00 -0.55 8.41 6.85 1sntA1 HIS 185 HA 0.02 -0.00 0.22 -0.75 4.63 4.12 1sntA1 HIS 185 HB2 0.02 0.11 -0.31 -0.04 3.26 3.04 1sntA1 HIS 185 HB3 0.02 -0.07 0.21 -0.04 3.20 3.31 1sntA1 HIS 185 HD2 0.02 -0.05 0.01 -0.04 6.97 6.90 1sntA1 HIS 185 HE1 0.02 0.03 0.02 -0.04 7.75 7.78 1sntA1 PRO 186 HA 0.04 0.15 0.48 -0.51 4.44 4.61 1sntA1 PRO 186 HB2 0.03 -0.01 0.06 -0.04 2.28 2.32 1sntA1 PRO 186 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 1sntA1 PRO 186 HG2 0.03 0.01 -0.04 -0.04 2.03 1.98 1sntA1 PRO 186 HG3 0.04 0.15 -0.07 -0.04 2.03 2.11 1sntA1 PRO 186 HD2 0.05 0.11 -0.13 -0.04 3.68 3.67 1sntA1 PRO 186 HD3 0.06 -0.20 -1.11 -0.04 3.65 2.36 1sntA1 ILE 187 H 0.05 0.37 -0.99 -0.55 8.25 7.13 1sntA1 ILE 187 HA -0.00 0.01 0.19 -0.75 4.18 3.62 1sntA1 ILE 187 HB -0.01 -0.01 -0.08 -0.04 1.89 1.76 1sntA1 ILE 187 HG12 -0.01 -0.04 0.05 -0.04 1.49 1.44 1sntA1 ILE 187 HG13 -0.01 -0.01 0.14 -0.04 1.21 1.30 1sntA1 ILE 187 HG23 0.00 0.07 -0.01 -0.04 0.93 0.96 1sntA1 ILE 187 HD13 -0.03 -0.00 0.02 -0.04 0.88 0.82 1sntA1 GLN 188 H 0.05 0.04 -0.54 -0.55 8.47 7.48 1sntA1 GLN 188 HA 0.02 0.14 0.73 -0.75 4.36 4.49 1sntA1 GLN 188 HB2 0.03 -0.04 -0.17 -0.04 2.15 1.93 1sntA1 GLN 188 HB3 0.02 -0.03 0.01 -0.04 2.02 1.98 1sntA1 GLN 188 HG2 0.01 -0.02 -0.10 -0.04 2.40 2.25 1sntA1 GLN 188 HG3 0.02 0.49 -0.50 -0.04 2.39 2.36 1sntA1 GLN 188 HE21 0.01 -0.08 -0.01 -0.04 6.97 6.85 1sntA1 GLN 188 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1sntA1 ARG 189 H 0.01 0.09 0.07 -0.55 8.46 8.08 1sntA1 ARG 189 HA 0.02 0.06 0.34 -0.75 4.34 4.01 1sntA1 ARG 189 HB2 0.01 0.11 0.02 -0.04 1.90 2.00 1sntA1 ARG 189 HB3 0.00 -0.04 0.10 -0.04 1.80 1.82 1sntA1 ARG 189 HG2 0.01 -0.09 0.08 -0.04 1.67 1.62 1sntA1 ARG 189 HG3 0.03 0.05 -0.09 -0.04 1.67 1.61 1sntA1 ARG 189 HD2 0.01 0.06 -0.03 -0.04 3.22 3.22 1sntA1 ARG 189 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.16 1sntA1 PRO 190 HA 0.07 0.11 0.51 -0.51 4.44 4.62 1sntA1 PRO 190 HB2 0.13 -0.04 -0.09 -0.04 2.28 2.24 1sntA1 PRO 190 HB3 0.12 0.03 -0.40 -0.04 2.02 1.73 1sntA1 PRO 190 HG2 0.05 0.02 0.01 -0.04 2.03 2.06 1sntA1 PRO 190 HG3 0.08 0.03 0.03 -0.04 2.03 2.12 1sntA1 PRO 190 HD2 0.00 0.07 0.15 -0.04 3.68 3.87 1sntA1 PRO 190 HD3 0.03 0.11 0.16 -0.04 3.65 3.91 1sntA1 ILE 191 H 0.03 0.29 0.32 -0.55 8.25 8.34 1sntA1 ILE 191 HA 0.12 0.25 0.95 -0.75 4.18 4.74 1sntA1 ILE 191 HB 0.02 0.05 0.06 -0.04 1.89 1.98 1sntA1 ILE 191 HG12 -0.06 0.06 -0.10 -0.04 1.49 1.35 1sntA1 ILE 191 HG13 0.03 0.06 0.12 -0.04 1.21 1.38 1sntA1 ILE 191 HG23 -0.06 -0.01 0.15 -0.04 0.93 0.97 1sntA1 ILE 191 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.79 1sntA1 PRO 192 HA -0.37 0.32 0.69 -0.51 4.44 4.58 1sntA1 PRO 192 HB2 -0.38 0.19 -0.12 -0.04 2.28 1.92 1sntA1 PRO 192 HB3 -1.23 -0.04 -0.11 -0.04 2.02 0.61 1sntA1 PRO 192 HG2 -0.15 -0.06 -0.08 -0.04 2.03 1.70 1sntA1 PRO 192 HG3 -0.04 0.05 -0.09 -0.04 2.03 1.91 1sntA1 PRO 192 HD2 0.08 0.05 0.24 -0.04 3.68 4.01 1sntA1 PRO 192 HD3 0.26 0.22 0.15 -0.04 3.65 4.23 1sntA1 SER 193 H -0.27 0.40 0.39 -0.55 8.46 8.44 1sntA1 SER 193 HA -0.14 0.06 0.86 -0.75 4.49 4.52 1sntA1 SER 193 HB2 -0.87 -0.04 0.13 -0.04 3.95 3.12 1sntA1 SER 193 HB3 -0.13 0.09 0.02 -0.04 3.93 3.87 1sntA1 ALA 194 H -0.03 0.12 0.11 -0.55 8.40 8.06 1sntA1 ALA 194 HA 0.09 0.20 0.89 -0.75 4.34 4.77 1sntA1 ALA 194 HB3 -0.12 0.03 0.01 -0.04 1.41 1.28 1sntA1 PHE 195 H -0.28 0.73 0.31 -0.55 8.34 8.54 1sntA1 PHE 195 HA -0.08 0.09 0.32 -0.75 4.62 4.20 1sntA1 PHE 195 HB2 -0.28 0.09 -0.23 -0.04 3.15 2.69 1sntA1 PHE 195 HB3 -0.21 0.05 -0.43 -0.04 3.06 2.43 1sntA1 PHE 195 HD2 -0.25 0.10 -0.29 -0.04 7.28 6.79 1sntA1 PHE 195 HE2 -1.17 -0.05 -0.33 -0.04 7.38 5.78 1sntA1 PHE 195 HZ -0.38 -0.03 -0.23 -0.04 7.32 6.64 1sntA1 CYS 196 H 0.18 0.26 0.08 -0.55 8.50 8.47 1sntA1 CYS 196 HA -0.27 0.30 1.05 -0.75 4.58 4.91 1sntA1 CYS 196 HB2 0.18 0.07 -0.03 -0.04 2.97 3.14 1sntA1 CYS 196 HB3 0.08 0.06 -0.12 -0.04 2.97 2.96 1sntA1 PHE 197 H 0.02 0.59 0.33 -0.55 8.34 8.72 1sntA1 PHE 197 HA 0.15 0.26 0.94 -0.75 4.62 5.22 1sntA1 PHE 197 HB2 -0.27 -0.03 0.16 -0.04 3.15 2.96 1sntA1 PHE 197 HB3 -0.16 -0.04 -0.01 -0.04 3.06 2.81 1sntA1 PHE 197 HD2 -0.12 0.09 -0.11 -0.04 7.28 7.10 1sntA1 PHE 197 HE2 0.02 0.08 -0.28 -0.04 7.38 7.17 1sntA1 PHE 197 HZ 0.10 -0.03 -0.21 -0.04 7.32 7.14 1sntA1 LEU 198 H 0.40 0.63 0.36 -0.55 8.37 9.21 1sntA1 LEU 198 HA 0.19 0.36 1.15 -0.75 4.35 5.30 1sntA1 LEU 198 HB2 0.05 0.12 -0.19 -0.04 1.64 1.57 1sntA1 LEU 198 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.59 1sntA1 LEU 198 HG -0.44 -0.12 -0.40 -0.04 1.64 0.64 1sntA1 LEU 198 HD13 -0.10 0.07 -0.06 -0.04 0.93 0.80 1sntA1 LEU 198 HD23 -0.07 -0.01 -0.15 -0.04 0.89 0.62 1sntA1 SER 199 H -0.23 0.66 0.35 -0.55 8.46 8.68 1sntA1 SER 199 HA -0.51 0.18 0.90 -0.75 4.49 4.31 1sntA1 SER 199 HB2 -2.30 0.23 0.03 -0.04 3.95 1.87 1sntA1 SER 199 HB3 -1.28 0.01 0.14 -0.04 3.93 2.76 1sntA1 HIS 200 H -0.29 0.23 0.13 -0.55 8.41 7.94 1sntA1 HIS 200 HA -0.19 0.12 0.77 -0.75 4.63 4.58 1sntA1 HIS 200 HB2 -0.12 0.04 0.01 -0.04 3.26 3.16 1sntA1 HIS 200 HB3 -0.11 0.01 0.10 -0.04 3.20 3.16 1sntA1 HIS 200 HD2 -0.06 0.04 -0.05 -0.04 6.97 6.86 1sntA1 HIS 200 HE1 -0.03 0.01 -0.11 -0.04 7.75 7.57 1sntA1 ASP 201 H -0.28 0.01 -0.08 -0.55 8.40 7.50 1sntA1 ASP 201 HA -0.19 0.40 1.01 -0.75 4.63 5.09 1sntA1 ASP 201 HB2 -0.02 0.08 0.19 -0.04 2.71 2.92 1sntA1 ASP 201 HB3 -0.05 0.08 -0.04 -0.04 2.70 2.65 1sntA1 HIS 202 H -0.52 0.24 -0.26 -0.55 8.41 7.33 1sntA1 HIS 202 HA -0.12 0.08 0.26 -0.75 4.63 4.10 1sntA1 HIS 202 HB2 0.05 0.17 -0.02 -0.04 3.26 3.42 1sntA1 HIS 202 HB3 0.15 -0.02 0.14 -0.04 3.20 3.43 1sntA1 HIS 202 HD2 -0.00 0.00 -0.22 -0.04 6.97 6.71 1sntA1 HIS 202 HE1 0.00 -0.01 0.04 -0.04 7.75 7.74 1sntA1 GLY 203 H -0.50 -0.06 -0.28 -0.55 8.43 7.05 1sntA1 GLY 203 HA2 -0.81 0.04 0.14 -0.51 4.01 2.86 1sntA1 GLY 203 HA3 0.18 0.18 0.43 -0.51 4.01 4.29 1sntA1 ARG 204 H -0.13 0.19 -0.36 -0.55 8.46 7.61 1sntA1 ARG 204 HA 0.04 0.11 0.44 -0.75 4.34 4.18 1sntA1 ARG 204 HB2 0.02 0.14 0.07 -0.04 1.90 2.09 1sntA1 ARG 204 HB3 -0.05 -0.13 0.08 -0.04 1.80 1.66 1sntA1 ARG 204 HG2 0.01 -0.01 -0.11 -0.04 1.67 1.51 1sntA1 ARG 204 HG3 0.03 0.01 0.03 -0.04 1.67 1.70 1sntA1 ARG 204 HD2 0.02 0.04 0.00 -0.04 3.22 3.24 1sntA1 ARG 204 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.12 1sntA1 THR 205 H -0.28 -0.05 -0.01 -0.55 8.28 7.40 1sntA1 THR 205 HA -0.01 0.29 0.86 -0.75 4.39 4.77 1sntA1 THR 205 HB -0.02 0.10 0.04 -0.04 4.32 4.40 1sntA1 THR 205 HG23 -0.02 0.00 -0.15 -0.04 1.22 1.02 1sntA1 TRP 206 H 0.15 0.33 0.13 -0.55 7.97 8.03 1sntA1 TRP 206 HA -0.02 0.20 0.91 -0.75 4.62 4.96 1sntA1 TRP 206 HB2 -0.03 0.05 -0.16 -0.04 3.23 3.05 1sntA1 TRP 206 HB3 0.01 0.06 -0.08 -0.04 3.23 3.18 1sntA1 TRP 206 HD1 -0.01 0.02 -0.36 -0.04 7.22 6.83 1sntA1 TRP 206 HE1 0.11 0.12 -0.16 -0.04 10.20 10.23 1sntA1 TRP 206 HE3 0.01 0.02 -0.28 -0.04 7.59 7.29 1sntA1 TRP 206 HZ2 0.22 0.02 -0.15 -0.04 7.44 7.50 1sntA1 TRP 206 HZ3 -0.10 0.12 -0.37 -0.04 7.13 6.74 1sntA1 TRP 206 HH2 -0.20 -0.00 -0.19 -0.04 7.19 6.75 1sntA1 ALA 207 H 0.32 0.47 0.38 -0.55 8.40 9.03 1sntA1 ALA 207 HA 0.13 0.18 0.89 -0.75 4.34 4.79 1sntA1 ALA 207 HB3 0.05 -0.02 0.02 -0.04 1.41 1.42 1sntA1 ARG 208 H 0.07 0.17 0.16 -0.55 8.46 8.31 1sntA1 ARG 208 HA 0.11 0.12 0.99 -0.75 4.34 4.80 1sntA1 ARG 208 HB2 0.17 0.28 0.13 -0.04 1.90 2.44 1sntA1 ARG 208 HB3 -0.06 -0.08 0.19 -0.04 1.80 1.81 1sntA1 ARG 208 HG2 -0.48 0.15 -0.20 -0.04 1.67 1.10 1sntA1 ARG 208 HG3 -0.46 -0.03 -0.04 -0.04 1.67 1.09 1sntA1 ARG 208 HD2 -0.13 -0.04 -0.09 -0.04 3.22 2.92 1sntA1 ARG 208 HD3 0.11 -0.02 0.01 -0.04 3.22 3.27 1sntA1 GLY 209 H 0.04 0.75 0.33 -0.55 8.43 9.00 1sntA1 GLY 209 HA2 0.01 -0.02 0.59 -0.51 4.01 4.08 1sntA1 GLY 209 HA3 0.08 0.11 0.41 -0.51 4.01 4.10 1sntA1 HIS 210 H 0.24 0.58 0.34 -0.55 8.41 9.02 1sntA1 HIS 210 HA -0.22 0.03 0.56 -0.75 4.63 4.25 1sntA1 HIS 210 HB2 0.04 -0.06 0.24 -0.04 3.26 3.44 1sntA1 HIS 210 HB3 0.03 0.04 0.11 -0.04 3.20 3.34 1sntA1 HIS 210 HD2 0.01 -0.01 0.05 -0.04 6.97 6.97 1sntA1 HIS 210 HE1 -0.01 -0.06 0.01 -0.04 7.75 7.65 1sntA1 PHE 211 H -0.07 0.01 0.16 -0.55 8.34 7.90 1sntA1 PHE 211 HA 0.07 0.24 0.43 -0.75 4.62 4.61 1sntA1 PHE 211 HB2 -0.00 -0.11 0.08 -0.04 3.15 3.08 1sntA1 PHE 211 HB3 -0.03 0.13 0.03 -0.04 3.06 3.15 1sntA1 PHE 211 HD2 -0.02 0.05 -0.17 -0.04 7.28 7.10 1sntA1 PHE 211 HE2 -0.28 -0.04 -0.05 -0.04 7.38 6.96 1sntA1 PHE 211 HZ -0.64 -0.03 -0.10 -0.04 7.32 6.51 1sntA1 VAL 212 H 0.15 0.45 0.19 -0.55 8.24 8.49 1sntA1 VAL 212 HA 0.07 0.10 0.63 -0.75 4.13 4.18 1sntA1 VAL 212 HB -0.09 -0.17 0.13 -0.04 2.12 1.95 1sntA1 VAL 212 HG13 -0.33 0.02 -0.13 -0.04 0.97 0.48 1sntA1 VAL 212 HG23 -0.08 0.13 -0.04 -0.04 0.95 0.92 1sntA1 ALA 213 H -0.02 0.04 0.09 -0.55 8.40 7.96 1sntA1 ALA 213 HA -0.00 0.00 0.35 -0.75 4.34 3.93 1sntA1 ALA 213 HB3 -0.03 0.00 0.06 -0.04 1.41 1.40 1sntA1 GLN 214 H -0.03 0.01 0.15 -0.55 8.47 8.06 1sntA1 GLN 214 HA -0.11 0.13 0.55 -0.75 4.36 4.18 1sntA1 GLN 214 HB2 -0.04 -0.06 0.11 -0.04 2.15 2.12 1sntA1 GLN 214 HB3 -0.05 0.02 0.05 -0.04 2.02 2.00 1sntA1 GLN 214 HG2 -0.12 0.06 0.03 -0.04 2.40 2.33 1sntA1 GLN 214 HG3 -0.05 -0.03 0.06 -0.04 2.39 2.33 1sntA1 GLN 214 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.92 1sntA1 GLN 214 HE22 -0.02 -0.03 0.03 -0.04 7.69 7.63 1sntA1 ASP 215 H -0.09 0.38 0.25 -0.55 8.40 8.39 1sntA1 ASP 215 HA -0.05 0.04 0.38 -0.75 4.63 4.25 1sntA1 ASP 215 HB2 -0.00 -0.09 -0.40 -0.04 2.71 2.18 1sntA1 ASP 215 HB3 -0.01 -0.03 0.29 -0.04 2.70 2.90 1sntA1 THR 216 H -0.15 0.37 0.01 -0.55 8.28 7.96 1sntA1 THR 216 HA -0.21 0.31 0.81 -0.75 4.39 4.54 1sntA1 THR 216 HB -0.16 0.04 -0.03 -0.04 4.32 4.14 1sntA1 THR 216 HG23 -0.12 0.00 -0.23 -0.04 1.22 0.84 1sntA1 LEU 217 H -0.31 0.52 -0.00 -0.55 8.37 8.02 1sntA1 LEU 217 HA -0.80 0.09 0.54 -0.75 4.35 3.43 1sntA1 LEU 217 HB2 -0.41 0.06 -0.03 -0.04 1.64 1.21 1sntA1 LEU 217 HB3 -0.71 -0.06 0.01 -0.04 1.64 0.84 1sntA1 LEU 217 HG -0.34 -0.00 -0.52 -0.04 1.64 0.74 1sntA1 LEU 217 HD13 -0.54 -0.02 -0.42 -0.04 0.93 -0.09 1sntA1 LEU 217 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.65 1sntA1 GLU 218 H -0.80 0.07 0.04 -0.55 8.60 7.36 1sntA1 GLU 218 HA -0.10 0.20 0.37 -0.75 4.29 4.01 1sntA1 GLU 218 HB2 -0.23 -0.13 0.15 -0.04 2.09 1.83 1sntA1 GLU 218 HB3 -0.10 0.15 0.07 -0.04 1.99 2.06 1sntA1 GLU 218 HG2 0.15 0.14 0.15 -0.04 2.34 2.73 1sntA1 GLU 218 HG3 -0.35 -0.09 0.10 -0.04 2.34 1.95 1sntA1 CYS 219 H -0.05 0.23 0.21 -0.55 8.50 8.34 1sntA1 CYS 219 HA -0.09 0.27 1.04 -0.75 4.58 5.05 1sntA1 CYS 219 HB2 -0.11 -0.04 -0.10 -0.04 2.97 2.68 1sntA1 CYS 219 HB3 -0.14 0.07 -0.08 -0.04 2.97 2.78 1sntA1 GLN 220 H -0.03 0.45 0.39 -0.55 8.47 8.74 1sntA1 GLN 220 HA -0.05 0.17 0.87 -0.75 4.36 4.59 1sntA1 GLN 220 HB2 0.05 -0.07 0.19 -0.04 2.15 2.28 1sntA1 GLN 220 HB3 0.00 0.08 0.24 -0.04 2.02 2.29 1sntA1 GLN 220 HG2 -0.07 0.19 0.19 -0.04 2.40 2.68 1sntA1 GLN 220 HG3 -0.00 0.10 -0.02 -0.04 2.39 2.43 1sntA1 GLN 220 HE21 0.20 -0.24 0.29 -0.04 6.97 7.18 1sntA1 GLN 220 HE22 0.04 0.34 0.28 -0.04 7.69 8.31 1sntA1 VAL 221 H 0.00 0.27 0.29 -0.55 8.24 8.25 1sntA1 VAL 221 HA 0.08 0.37 1.23 -0.75 4.13 5.06 1sntA1 VAL 221 HB 0.12 -0.05 -0.04 -0.04 2.12 2.11 1sntA1 VAL 221 HG13 0.08 -0.02 -0.24 -0.04 0.97 0.75 1sntA1 VAL 221 HG23 0.06 -0.02 -0.03 -0.04 0.95 0.92 1sntA1 ALA 222 H 0.13 0.55 0.37 -0.55 8.40 8.90 1sntA1 ALA 222 HA 0.17 0.13 0.70 -0.75 4.34 4.59 1sntA1 ALA 222 HB3 0.18 0.03 -0.14 -0.04 1.41 1.44 1sntA1 GLU 223 H 0.12 0.22 0.19 -0.55 8.60 8.59 1sntA1 GLU 223 HA 0.08 0.33 1.15 -0.75 4.29 5.09 1sntA1 GLU 223 HB2 0.08 -0.04 -0.06 -0.04 2.09 2.03 1sntA1 GLU 223 HB3 0.09 0.01 0.11 -0.04 1.99 2.15 1sntA1 GLU 223 HG2 0.05 0.04 -0.20 -0.04 2.34 2.19 1sntA1 GLU 223 HG3 0.05 0.10 -0.11 -0.04 2.34 2.33 1sntA1 VAL 224 H 0.05 0.57 0.31 -0.55 8.24 8.62 1sntA1 VAL 224 HA 0.04 0.14 0.71 -0.75 4.13 4.27 1sntA1 VAL 224 HB 0.01 0.10 -0.04 -0.04 2.12 2.15 1sntA1 VAL 224 HG13 0.04 -0.02 -0.42 -0.04 0.97 0.54 1sntA1 VAL 224 HG23 0.01 -0.02 -0.43 -0.04 0.95 0.47 1sntA1 GLU 225 H 0.01 0.13 0.16 -0.55 8.60 8.36 1sntA1 GLU 225 HA 0.01 0.19 0.77 -0.75 4.29 4.50 1sntA1 GLU 225 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 1sntA1 GLU 225 HB3 0.01 -0.14 0.25 -0.04 1.99 2.06 1sntA1 GLU 225 HG2 0.00 0.07 -0.37 -0.04 2.34 2.00 1sntA1 GLU 225 HG3 0.00 -0.03 -0.17 -0.04 2.34 2.11 1sntA1 THR 226 H 0.00 0.69 0.25 -0.55 8.28 8.67 1sntA1 THR 226 HA -0.02 0.21 0.85 -0.75 4.39 4.68 1sntA1 THR 226 HB -0.01 0.14 -0.10 -0.04 4.32 4.31 1sntA1 THR 226 HG23 -0.00 -0.03 0.00 -0.04 1.22 1.15 1sntA1 GLY 227 H -0.01 0.22 0.09 -0.55 8.43 8.18 1sntA1 GLY 227 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 1sntA1 GLY 227 HA3 -0.01 0.03 0.57 -0.51 4.01 4.09 1sntA1 GLU 228 H -0.01 0.15 0.17 -0.55 8.60 8.37 1sntA1 GLU 228 HA -0.00 0.23 0.87 -0.75 4.29 4.63 1sntA1 GLU 228 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.15 1sntA1 GLU 228 HB3 -0.00 0.00 0.19 -0.04 1.99 2.14 1sntA1 GLU 228 HG2 -0.00 0.09 -0.11 -0.04 2.34 2.27 1sntA1 GLU 228 HG3 -0.01 -0.11 -0.25 -0.04 2.34 1.93 1sntA1 GLN 229 H -0.00 0.40 -0.16 -0.55 8.47 8.16 1sntA1 GLN 229 HA -0.00 0.10 0.60 -0.75 4.36 4.31 1sntA1 GLN 229 HB2 -0.01 -0.00 0.15 -0.04 2.15 2.25 1sntA1 GLN 229 HB3 -0.01 0.02 -0.23 -0.04 2.02 1.77 1sntA1 GLN 229 HG2 -0.01 0.05 -0.01 -0.04 2.40 2.40 1sntA1 GLN 229 HG3 -0.00 0.03 -0.44 -0.04 2.39 1.94 1sntA1 GLN 229 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.85 1sntA1 GLN 229 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 1sntA1 ARG 230 H 0.00 0.14 0.18 -0.55 8.46 8.23 1sntA1 ARG 230 HA 0.01 0.30 0.93 -0.75 4.34 4.83 1sntA1 ARG 230 HB2 0.01 -0.07 0.10 -0.04 1.90 1.91 1sntA1 ARG 230 HB3 0.02 0.01 -0.05 -0.04 1.80 1.74 1sntA1 ARG 230 HG2 0.02 0.04 -0.17 -0.04 1.67 1.51 1sntA1 ARG 230 HG3 0.01 -0.05 -0.12 -0.04 1.67 1.47 1sntA1 ARG 230 HD2 0.03 -0.04 -0.10 -0.04 3.22 3.06 1sntA1 ARG 230 HD3 0.02 0.06 -0.07 -0.04 3.22 3.19 1sntA1 VAL 231 H 0.02 0.70 0.40 -0.55 8.24 8.80 1sntA1 VAL 231 HA -0.00 0.20 1.03 -0.75 4.13 4.61 1sntA1 VAL 231 HB 0.01 -0.02 0.01 -0.04 2.12 2.09 1sntA1 VAL 231 HG13 -0.00 -0.00 -0.27 -0.04 0.97 0.66 1sntA1 VAL 231 HG23 0.03 0.02 -0.18 -0.04 0.95 0.78 1sntA1 VAL 232 H -0.00 0.45 0.33 -0.55 8.24 8.47 1sntA1 VAL 232 HA 0.08 0.29 0.99 -0.75 4.13 4.74 1sntA1 VAL 232 HB -0.02 -0.16 0.09 -0.04 2.12 1.98 1sntA1 VAL 232 HG13 0.20 0.03 -0.29 -0.04 0.97 0.88 1sntA1 VAL 232 HG23 0.04 -0.00 -0.19 -0.04 0.95 0.75 1sntA1 THR 233 H 0.13 0.74 0.34 -0.55 8.28 8.94 1sntA1 THR 233 HA 0.18 0.22 1.11 -0.75 4.39 5.15 1sntA1 THR 233 HB 0.09 -0.05 -0.09 -0.04 4.32 4.22 1sntA1 THR 233 HG23 0.12 0.02 -0.10 -0.04 1.22 1.22 1sntA1 LEU 234 H 0.10 0.71 0.36 -0.55 8.37 8.99 1sntA1 LEU 234 HA 0.00 0.28 0.99 -0.75 4.35 4.87 1sntA1 LEU 234 HB2 -0.24 -0.07 -0.14 -0.04 1.64 1.15 1sntA1 LEU 234 HB3 -0.46 -0.05 0.09 -0.04 1.64 1.18 1sntA1 LEU 234 HG -0.16 0.09 -0.13 -0.04 1.64 1.40 1sntA1 LEU 234 HD13 -0.43 -0.01 -0.22 -0.04 0.93 0.24 1sntA1 LEU 234 HD23 -0.27 -0.00 -0.33 -0.04 0.89 0.25 1sntA1 ASN 235 H -0.02 0.65 0.31 -0.55 8.53 8.92 1sntA1 ASN 235 HA -0.09 0.20 0.98 -0.75 4.76 5.10 1sntA1 ASN 235 HB2 0.02 -0.08 -0.11 -0.04 2.88 2.67 1sntA1 ASN 235 HB3 0.03 -0.00 0.12 -0.04 2.79 2.90 1sntA1 ASN 235 HD21 -0.79 0.01 -0.16 -0.04 7.03 6.05 1sntA1 ASN 235 HD22 -0.15 -0.06 -0.16 -0.04 7.74 7.33 1sntA1 ALA 236 H -0.13 0.80 0.35 -0.55 8.40 8.88 1sntA1 ALA 236 HA -0.12 0.27 1.18 -0.75 4.34 4.92 1sntA1 ALA 236 HB3 -0.16 -0.01 -0.04 -0.04 1.41 1.16 1sntA1 ARG 237 H -0.17 0.53 0.11 -0.55 8.46 8.37 1sntA1 ARG 237 HA -0.10 0.10 0.52 -0.75 4.34 4.10 1sntA1 ARG 237 HB2 -0.14 0.05 -0.02 -0.04 1.90 1.75 1sntA1 ARG 237 HB3 -0.23 -0.13 -0.02 -0.04 1.80 1.38 1sntA1 ARG 237 HG2 -0.19 0.08 -0.29 -0.04 1.67 1.23 1sntA1 ARG 237 HG3 -0.06 -0.06 -0.07 -0.04 1.67 1.44 1sntA1 ARG 237 HD2 -0.14 -0.13 -0.30 -0.04 3.22 2.60 1sntA1 ARG 237 HD3 -0.19 -0.15 -0.12 -0.04 3.22 2.72 1sntA1 SER 238 H -0.11 0.23 0.17 -0.55 8.46 8.20 1sntA1 SER 238 HA -0.27 0.28 0.78 -0.75 4.49 4.54 1sntA1 SER 238 HB2 -0.10 -0.03 0.15 -0.04 3.95 3.94 1sntA1 SER 238 HB3 -0.12 0.03 -0.14 -0.04 3.93 3.65 1sntA1 HIS 239 H -0.07 0.22 0.11 -0.55 8.41 8.12 1sntA1 HIS 239 HA 0.00 0.26 0.54 -0.75 4.63 4.68 1sntA1 HIS 239 HB2 -0.01 -0.07 0.09 -0.04 3.26 3.23 1sntA1 HIS 239 HB3 0.00 0.01 0.21 -0.04 3.20 3.39 1sntA1 HIS 239 HD2 0.01 0.15 0.02 -0.04 6.97 7.10 1sntA1 HIS 239 HE1 0.03 -0.06 -0.06 -0.04 7.75 7.62 1sntA1 LEU 240 H 0.00 0.01 -0.34 -0.55 8.37 7.50 1sntA1 LEU 240 HA 0.04 0.17 0.72 -0.75 4.35 4.52 1sntA1 LEU 240 HB2 -0.02 0.13 0.06 -0.04 1.64 1.76 1sntA1 LEU 240 HB3 -0.00 -0.13 0.17 -0.04 1.64 1.64 1sntA1 LEU 240 HG -0.00 -0.07 -0.04 -0.04 1.64 1.49 1sntA1 LEU 240 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1sntA1 LEU 240 HD23 0.02 0.03 -0.12 -0.04 0.89 0.79 1sntA1 ARG 241 H 0.01 0.06 0.12 -0.55 8.46 8.09 1sntA1 ARG 241 HA 0.04 0.50 0.90 -0.75 4.34 5.03 1sntA1 ARG 241 HB2 0.01 -0.09 0.11 -0.04 1.90 1.89 1sntA1 ARG 241 HB3 0.03 0.03 0.21 -0.04 1.80 2.03 1sntA1 ARG 241 HG2 0.06 0.18 0.06 -0.04 1.67 1.92 1sntA1 ARG 241 HG3 0.03 -0.09 -0.05 -0.04 1.67 1.52 1sntA1 ARG 241 HD2 0.02 -0.07 0.03 -0.04 3.22 3.16 1sntA1 ARG 241 HD3 0.04 0.00 0.06 -0.04 3.22 3.27 1sntA1 ALA 242 H -0.03 0.08 -0.16 -0.55 8.40 7.74 1sntA1 ALA 242 HA -0.09 0.34 0.72 -0.75 4.34 4.56 1sntA1 ALA 242 HB3 -0.07 0.00 -0.26 -0.04 1.41 1.04 1sntA1 ARG 243 H -0.22 0.57 0.17 -0.55 8.46 8.43 1sntA1 ARG 243 HA -0.17 0.11 0.47 -0.75 4.34 4.00 1sntA1 ARG 243 HB2 -0.36 -0.10 0.04 -0.04 1.90 1.44 1sntA1 ARG 243 HB3 -0.27 0.04 0.00 -0.04 1.80 1.53 1sntA1 ARG 243 HG2 -0.37 0.23 -0.14 -0.04 1.67 1.35 1sntA1 ARG 243 HG3 -0.54 -0.07 -0.11 -0.04 1.67 0.91 1sntA1 ARG 243 HD2 -0.20 -0.05 -0.05 -0.04 3.22 2.88 1sntA1 ARG 243 HD3 -0.45 0.09 -0.13 -0.04 3.22 2.68 1sntA1 VAL 244 H -0.14 0.56 0.25 -0.55 8.24 8.35 1sntA1 VAL 244 HA -0.09 0.25 1.00 -0.75 4.13 4.53 1sntA1 VAL 244 HB -0.12 0.03 0.05 -0.04 2.12 2.04 1sntA1 VAL 244 HG13 -0.08 -0.02 -0.15 -0.04 0.97 0.68 1sntA1 VAL 244 HG23 -0.09 0.01 -0.16 -0.04 0.95 0.68 1sntA1 GLN 245 H -0.06 0.64 0.38 -0.55 8.47 8.89 1sntA1 GLN 245 HA -0.08 0.45 1.13 -0.75 4.36 5.11 1sntA1 GLN 245 HB2 -0.05 -0.01 -0.13 -0.04 2.15 1.92 1sntA1 GLN 245 HB3 -0.01 -0.04 -0.00 -0.04 2.02 1.92 1sntA1 GLN 245 HG2 0.03 0.12 0.09 -0.04 2.40 2.59 1sntA1 GLN 245 HG3 0.09 -0.01 -0.10 -0.04 2.39 2.32 1sntA1 GLN 245 HE21 0.06 -0.10 -0.28 -0.04 6.97 6.62 1sntA1 GLN 245 HE22 0.08 -0.03 -0.18 -0.04 7.69 7.53 1sntA1 ALA 246 H -0.03 0.53 0.39 -0.55 8.40 8.75 1sntA1 ALA 246 HA 0.06 0.15 0.58 -0.75 4.34 4.38 1sntA1 ALA 246 HB3 -0.05 0.02 -0.07 -0.04 1.41 1.27 1sntA1 GLN 247 H 0.18 0.22 0.17 -0.55 8.47 8.50 1sntA1 GLN 247 HA 0.28 0.41 1.18 -0.75 4.36 5.47 1sntA1 GLN 247 HB2 0.07 0.01 -0.01 -0.04 2.15 2.17 1sntA1 GLN 247 HB3 0.09 0.03 -0.11 -0.04 2.02 1.99 1sntA1 GLN 247 HG2 0.06 0.03 0.00 -0.04 2.40 2.45 1sntA1 GLN 247 HG3 0.05 -0.09 -0.10 -0.04 2.39 2.21 1sntA1 GLN 247 HE21 0.01 0.02 -0.09 -0.04 6.97 6.86 1sntA1 GLN 247 HE22 0.03 0.03 -0.12 -0.04 7.69 7.59 1sntA1 SER 248 H -0.01 0.60 0.36 -0.55 8.46 8.87 1sntA1 SER 248 HA -0.22 0.20 1.09 -0.75 4.49 4.81 1sntA1 SER 248 HB2 -1.68 0.18 -0.15 -0.04 3.95 2.26 1sntA1 SER 248 HB3 -0.64 0.01 0.08 -0.04 3.93 3.34 1sntA1 THR 249 H -0.11 0.25 0.20 -0.55 8.28 8.07 1sntA1 THR 249 HA -0.04 0.26 0.91 -0.75 4.39 4.76 1sntA1 THR 249 HB -0.03 0.04 0.16 -0.04 4.32 4.45 1sntA1 THR 249 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 1sntA1 ASN 250 H -0.13 0.05 -0.08 -0.55 8.53 7.82 1sntA1 ASN 250 HA -0.03 0.34 1.00 -0.75 4.76 5.31 1sntA1 ASN 250 HB2 -0.02 0.06 0.15 -0.04 2.88 3.04 1sntA1 ASN 250 HB3 -0.04 0.07 -0.05 -0.04 2.79 2.73 1sntA1 ASN 250 HD21 -0.05 0.05 -0.06 -0.04 7.03 6.93 1sntA1 ASN 250 HD22 -0.03 0.08 0.00 -0.04 7.74 7.75 1sntA1 ASP 251 H -0.05 0.25 -0.29 -0.55 8.40 7.77 1sntA1 ASP 251 HA -0.01 0.06 0.18 -0.75 4.63 4.11 1sntA1 ASP 251 HB2 0.06 0.19 -0.12 -0.04 2.71 2.79 1sntA1 ASP 251 HB3 0.04 0.02 0.07 -0.04 2.70 2.80 1sntA1 GLY 252 H -0.24 -0.07 -0.42 -0.55 8.43 7.15 1sntA1 GLY 252 HA2 -0.59 0.04 0.09 -0.51 4.01 3.04 1sntA1 GLY 252 HA3 -0.01 0.25 0.56 -0.51 4.01 4.30 1sntA1 LEU 253 H -0.08 0.29 -0.29 -0.55 8.37 7.74 1sntA1 LEU 253 HA 0.06 0.10 0.42 -0.75 4.35 4.18 1sntA1 LEU 253 HB2 0.00 0.17 0.11 -0.04 1.64 1.88 1sntA1 LEU 253 HB3 0.03 -0.02 -0.06 -0.04 1.64 1.56 1sntA1 LEU 253 HG 0.08 0.04 -0.02 -0.04 1.64 1.70 1sntA1 LEU 253 HD13 0.04 0.01 -0.19 -0.04 0.93 0.75 1sntA1 LEU 253 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.86 1sntA1 ASP 254 H -0.17 -0.01 -0.12 -0.55 8.40 7.55 1sntA1 ASP 254 HA 0.03 0.25 0.80 -0.75 4.63 4.96 1sntA1 ASP 254 HB2 -0.10 -0.14 0.02 -0.04 2.71 2.45 1sntA1 ASP 254 HB3 -0.09 0.09 -0.06 -0.04 2.70 2.59 1sntA1 PHE 255 H 0.19 0.32 0.04 -0.55 8.34 8.33 1sntA1 PHE 255 HA 0.01 0.10 0.91 -0.75 4.62 4.88 1sntA1 PHE 255 HB2 0.03 0.08 -0.05 -0.04 3.15 3.18 1sntA1 PHE 255 HB3 0.02 0.11 -0.12 -0.04 3.06 3.03 1sntA1 PHE 255 HD2 0.03 0.05 -0.48 -0.04 7.28 6.84 1sntA1 PHE 255 HE2 0.02 0.10 -0.22 -0.04 7.38 7.25 1sntA1 PHE 255 HZ 0.01 -0.01 -0.25 -0.04 7.32 7.04 1sntA1 GLN 256 H 0.11 0.59 0.31 -0.55 8.47 8.93 1sntA1 GLN 256 HA 0.04 0.02 0.46 -0.75 4.36 4.13 1sntA1 GLN 256 HB2 0.06 0.01 0.13 -0.04 2.15 2.32 1sntA1 GLN 256 HB3 0.03 -0.06 0.18 -0.04 2.02 2.13 1sntA1 GLN 256 HG2 0.01 -0.03 0.05 -0.04 2.40 2.38 1sntA1 GLN 256 HG3 0.01 0.04 0.14 -0.04 2.39 2.53 1sntA1 GLN 256 HE21 -0.00 0.02 -0.05 -0.04 6.97 6.90 1sntA1 GLN 256 HE22 -0.01 -0.07 -0.03 -0.04 7.69 7.54 1sntA1 GLU 257 H 0.03 0.03 0.15 -0.55 8.60 8.27 1sntA1 GLU 257 HA 0.04 0.01 0.40 -0.75 4.29 3.99 1sntA1 GLU 257 HB2 0.02 -0.04 0.16 -0.04 2.09 2.19 1sntA1 GLU 257 HB3 0.02 -0.05 0.12 -0.04 1.99 2.04 1sntA1 GLU 257 HG2 0.01 0.27 -0.13 -0.04 2.34 2.45 1sntA1 GLU 257 HG3 0.01 -0.06 0.11 -0.04 2.34 2.37 1sntA1 SER 258 H 0.02 0.02 0.22 -0.55 8.46 8.17 1sntA1 SER 258 HA 0.00 0.23 0.69 -0.75 4.49 4.66 1sntA1 SER 258 HB2 -0.02 -0.04 0.07 -0.04 3.95 3.92 1sntA1 SER 258 HB3 -0.04 0.07 0.06 -0.04 3.93 3.98 1sntA1 GLN 259 H -0.02 0.69 0.44 -0.55 8.47 9.04 1sntA1 GLN 259 HA -0.01 0.11 0.83 -0.75 4.36 4.52 1sntA1 GLN 259 HB2 -0.00 -0.02 0.11 -0.04 2.15 2.19 1sntA1 GLN 259 HB3 0.00 0.04 -0.17 -0.04 2.02 1.85 1sntA1 GLN 259 HG2 0.01 0.11 0.02 -0.04 2.40 2.50 1sntA1 GLN 259 HG3 -0.00 0.01 -0.25 -0.04 2.39 2.11 1sntA1 GLN 259 HE21 0.02 -0.06 -0.06 -0.04 6.97 6.82 1sntA1 GLN 259 HE22 0.03 0.01 -0.11 -0.04 7.69 7.57 1sntA1 LEU 260 H -0.02 0.10 0.17 -0.55 8.37 8.07 1sntA1 LEU 260 HA -0.06 0.37 0.77 -0.75 4.35 4.68 1sntA1 LEU 260 HB2 -0.03 -0.07 0.10 -0.04 1.64 1.60 1sntA1 LEU 260 HB3 -0.04 0.02 -0.10 -0.04 1.64 1.47 1sntA1 LEU 260 HG -0.03 -0.05 -0.03 -0.04 1.64 1.49 1sntA1 LEU 260 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1sntA1 LEU 260 HD23 -0.05 0.03 -0.14 -0.04 0.89 0.69 1sntA1 VAL 261 H -0.11 0.78 0.11 -0.55 8.24 8.47 1sntA1 VAL 261 HA -0.03 0.09 0.80 -0.75 4.13 4.23 1sntA1 VAL 261 HB -0.28 0.03 0.16 -0.04 2.12 1.99 1sntA1 VAL 261 HG13 -0.17 -0.03 -0.03 -0.04 0.97 0.70 1sntA1 VAL 261 HG23 -0.07 0.03 -0.20 -0.04 0.95 0.67 1sntA1 LYS 262 H -0.03 0.22 -0.11 -0.55 8.42 7.94 1sntA1 LYS 262 HA -0.05 0.10 0.27 -0.75 4.32 3.89 1sntA1 LYS 262 HB2 -0.01 -0.00 0.01 -0.04 1.87 1.83 1sntA1 LYS 262 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.77 1sntA1 LYS 262 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.34 1sntA1 LYS 262 HG3 -0.02 0.01 -0.07 -0.04 1.46 1.34 1sntA1 LYS 262 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 1sntA1 LYS 262 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 1sntA1 LYS 262 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1sntA1 LYS 262 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1sntA1 LYS 263 H -0.02 0.04 -0.37 -0.55 8.42 7.52 1sntA1 LYS 263 HA 0.02 0.07 0.40 -0.75 4.32 4.06 1sntA1 LYS 263 HB2 0.08 0.00 -0.02 -0.04 1.87 1.88 1sntA1 LYS 263 HB3 0.12 0.12 -0.03 -0.04 1.79 1.96 1sntA1 LYS 263 HG2 0.07 -0.02 -0.03 -0.04 1.46 1.43 1sntA1 LYS 263 HG3 0.05 -0.17 -0.04 -0.04 1.46 1.26 1sntA1 LYS 263 HD2 0.15 0.02 0.02 -0.04 1.69 1.84 1sntA1 LYS 263 HD3 0.14 0.34 -0.02 -0.04 1.68 2.09 1sntA1 LYS 263 HE2 0.04 -0.18 0.03 -0.04 2.99 2.84 1sntA1 LYS 263 HE3 0.04 0.44 0.11 -0.04 2.99 3.55 1sntA1 LEU 264 H -0.22 0.41 -0.46 -0.55 8.37 7.54 1sntA1 LEU 264 HA -0.38 0.17 0.82 -0.75 4.35 4.21 1sntA1 LEU 264 HB2 -0.59 -0.08 0.16 -0.04 1.64 1.09 1sntA1 LEU 264 HB3 -0.84 0.07 -0.05 -0.04 1.64 0.78 1sntA1 LEU 264 HG -1.01 -0.10 -0.19 -0.04 1.64 0.30 1sntA1 LEU 264 HD13 -2.14 -0.01 -0.14 -0.04 0.93 -1.41 1sntA1 LEU 264 HD23 -1.39 0.05 -0.25 -0.04 0.89 -0.74 1sntA1 VAL 265 H -0.02 0.14 -0.03 -0.55 8.24 7.79 1sntA1 VAL 265 HA -0.05 0.16 0.46 -0.75 4.13 3.95 1sntA1 VAL 265 HB 0.04 -0.06 0.04 -0.04 2.12 2.10 1sntA1 VAL 265 HG13 0.12 0.02 -0.23 -0.04 0.97 0.83 1sntA1 VAL 265 HG23 0.07 -0.00 -0.08 -0.04 0.95 0.89 1sntA1 GLU 266 H 0.00 0.52 -0.04 -0.55 8.60 8.53 1sntA1 GLU 266 HA 0.09 0.16 0.63 -0.75 4.29 4.41 1sntA1 GLU 266 HB2 -0.02 -0.18 -0.56 -0.04 2.09 1.28 1sntA1 GLU 266 HB3 0.03 0.11 -0.28 -0.04 1.99 1.81 1sntA1 GLU 266 HG2 -0.17 0.06 -0.48 -0.04 2.34 1.71 1sntA1 GLU 266 HG3 -0.08 -0.03 -0.43 -0.04 2.34 1.76 1sntA1 PRO 267 HA 0.17 0.36 0.56 -0.51 4.44 5.02 1sntA1 PRO 267 HB2 0.11 0.05 -0.46 -0.04 2.28 1.94 1sntA1 PRO 267 HB3 0.11 0.10 -0.40 -0.04 2.02 1.79 1sntA1 PRO 267 HG2 0.09 -0.07 -0.10 -0.04 2.03 1.91 1sntA1 PRO 267 HG3 0.05 -0.00 -0.26 -0.04 2.03 1.77 1sntA1 PRO 267 HD2 0.21 -0.03 0.04 -0.04 3.68 3.86 1sntA1 PRO 267 HD3 0.27 0.26 -0.11 -0.04 3.65 4.03 1sntA1 PRO 268 HA 0.10 0.03 0.34 -0.51 4.44 4.41 1sntA1 PRO 268 HB2 0.07 -0.04 0.02 -0.04 2.28 2.28 1sntA1 PRO 268 HB3 0.07 0.09 -0.07 -0.04 2.02 2.08 1sntA1 PRO 268 HG2 0.13 -0.05 0.08 -0.04 2.03 2.15 1sntA1 PRO 268 HG3 0.09 -0.04 0.07 -0.04 2.03 2.11 1sntA1 PRO 268 HD2 0.20 0.20 0.46 -0.04 3.68 4.50 1sntA1 PRO 268 HD3 0.11 0.37 0.36 -0.04 3.65 4.45 1sntA1 PRO 269 HA 0.08 0.15 0.36 -0.51 4.44 4.51 1sntA1 PRO 269 HB2 -0.02 0.03 0.12 -0.04 2.28 2.37 1sntA1 PRO 269 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 1sntA1 PRO 269 HG2 0.02 0.04 -0.01 -0.04 2.03 2.04 1sntA1 PRO 269 HG3 0.01 -0.02 0.06 -0.04 2.03 2.04 1sntA1 PRO 269 HD2 0.08 0.08 0.43 -0.04 3.68 4.23 1sntA1 PRO 269 HD3 0.07 0.06 -0.03 -0.04 3.65 3.71 1sntA1 GLN 270 H 0.10 0.20 -0.00 -0.55 8.47 8.22 1sntA1 GLN 270 HA 0.22 0.12 0.80 -0.75 4.36 4.74 1sntA1 GLN 270 HB2 0.12 -0.02 0.04 -0.04 2.15 2.25 1sntA1 GLN 270 HB3 0.08 -0.10 0.04 -0.04 2.02 2.00 1sntA1 GLN 270 HG2 0.10 0.35 0.00 -0.04 2.40 2.82 1sntA1 GLN 270 HG3 0.09 -0.11 0.01 -0.04 2.39 2.33 1sntA1 GLN 270 HE21 0.13 0.26 -0.50 -0.04 6.97 6.82 1sntA1 GLN 270 HE22 0.11 0.28 -0.09 -0.04 7.69 7.95 1sntA1 GLY 271 H 0.12 0.40 0.05 -0.55 8.43 8.45 1sntA1 GLY 271 HA2 0.10 0.02 0.18 -0.51 4.01 3.79 1sntA1 GLY 271 HA3 0.05 0.24 0.50 -0.51 4.01 4.29 1sntA1 CYS 272 H 0.13 0.28 0.17 -0.55 8.50 8.53 1sntA1 CYS 272 HA 0.01 0.03 0.58 -0.75 4.58 4.45 1sntA1 CYS 272 HB2 -0.03 0.04 -0.23 -0.04 2.97 2.71 1sntA1 CYS 272 HB3 -0.32 0.06 -0.04 -0.04 2.97 2.63 1sntA1 GLN 273 H -0.50 0.02 0.13 -0.55 8.47 7.57 1sntA1 GLN 273 HA -0.23 0.11 0.53 -0.75 4.36 4.01 1sntA1 GLN 273 HB2 -0.90 -0.03 0.16 -0.04 2.15 1.33 1sntA1 GLN 273 HB3 -1.56 -0.15 0.16 -0.04 2.02 0.43 1sntA1 GLN 273 HG2 -0.21 0.10 0.07 -0.04 2.40 2.31 1sntA1 GLN 273 HG3 -0.29 -0.00 0.03 -0.04 2.39 2.08 1sntA1 GLN 273 HE21 0.05 0.37 0.03 -0.04 6.97 7.38 1sntA1 GLN 273 HE22 -0.01 0.12 -0.02 -0.04 7.69 7.74 1sntA1 GLY 274 H -0.06 0.26 0.24 -0.55 8.43 8.32 1sntA1 GLY 274 HA2 -0.10 0.15 0.83 -0.51 4.01 4.38 1sntA1 GLY 274 HA3 0.01 0.05 0.33 -0.51 4.01 3.89 1sntA1 SER 275 H -0.20 0.53 0.33 -0.55 8.46 8.58 1sntA1 SER 275 HA 0.09 0.25 1.08 -0.75 4.49 5.16 1sntA1 SER 275 HB2 0.11 0.30 -0.19 -0.04 3.95 4.13 1sntA1 SER 275 HB3 0.07 -0.09 -0.03 -0.04 3.93 3.84 1sntA1 VAL 276 H 0.23 0.29 0.24 -0.55 8.24 8.45 1sntA1 VAL 276 HA 0.31 0.32 1.03 -0.75 4.13 5.03 1sntA1 VAL 276 HB 0.33 0.02 -0.18 -0.04 2.12 2.25 1sntA1 VAL 276 HG13 0.18 -0.01 -0.16 -0.04 0.97 0.93 1sntA1 VAL 276 HG23 0.37 -0.01 -0.17 -0.04 0.95 1.09 1sntA1 ILE 277 H 0.29 0.63 0.37 -0.55 8.25 8.99 1sntA1 ILE 277 HA 0.29 0.18 0.82 -0.75 4.18 4.71 1sntA1 ILE 277 HB 0.21 0.07 0.15 -0.04 1.89 2.28 1sntA1 ILE 277 HG12 0.17 0.01 -0.11 -0.04 1.49 1.52 1sntA1 ILE 277 HG13 0.29 -0.04 -0.19 -0.04 1.21 1.23 1sntA1 ILE 277 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.78 1sntA1 ILE 277 HD13 0.18 -0.02 -0.25 -0.04 0.88 0.76 1sntA1 SER 278 H 0.23 0.12 0.27 -0.55 8.46 8.54 1sntA1 SER 278 HA 0.18 0.34 1.06 -0.75 4.49 5.32 1sntA1 SER 278 HB2 0.08 0.02 0.15 -0.04 3.95 4.17 1sntA1 SER 278 HB3 0.13 -0.09 0.03 -0.04 3.93 3.96 1sntA1 PHE 279 H -0.06 0.56 0.37 -0.55 8.34 8.65 1sntA1 PHE 279 HA 0.10 0.06 0.50 -0.75 4.62 4.53 1sntA1 PHE 279 HB2 0.12 -0.00 0.13 -0.04 3.15 3.35 1sntA1 PHE 279 HB3 0.28 0.05 -0.10 -0.04 3.06 3.24 1sntA1 PHE 279 HD2 0.15 0.11 -0.31 -0.04 7.28 7.18 1sntA1 PHE 279 HE2 0.12 0.02 -0.27 -0.04 7.38 7.21 1sntA1 PHE 279 HZ 0.47 -0.00 -0.15 -0.04 7.32 7.60 1sntA1 PRO 280 HA -0.08 0.18 0.67 -0.51 4.44 4.70 1sntA1 PRO 280 HB2 0.02 0.00 0.09 -0.04 2.28 2.35 1sntA1 PRO 280 HB3 -0.02 0.08 0.14 -0.04 2.02 2.17 1sntA1 PRO 280 HG2 0.05 0.00 0.10 -0.04 2.03 2.14 1sntA1 PRO 280 HG3 0.04 0.02 0.11 -0.04 2.03 2.16 1sntA1 PRO 280 HD2 0.18 0.08 0.22 -0.04 3.68 4.12 1sntA1 PRO 280 HD3 0.16 0.08 0.22 -0.04 3.65 4.07 1sntA1 SER 281 H -0.26 0.63 0.37 -0.55 8.46 8.66 1sntA1 SER 281 HA -1.33 0.02 0.39 -0.75 4.49 2.82 1sntA1 SER 281 HB2 -0.48 0.03 -0.16 -0.04 3.95 3.30 1sntA1 SER 281 HB3 -0.28 0.11 0.11 -0.04 3.93 3.83 1sntA1 PRO 282 HA -0.20 0.08 0.45 -0.51 4.44 4.26 1sntA1 PRO 282 HB2 -0.38 0.04 -0.01 -0.04 2.28 1.90 1sntA1 PRO 282 HB3 -0.12 -0.03 0.12 -0.04 2.02 1.95 1sntA1 PRO 282 HG2 -0.48 0.01 0.03 -0.04 2.03 1.55 1sntA1 PRO 282 HG3 -0.09 0.03 0.05 -0.04 2.03 1.99 1sntA1 PRO 282 HD2 -2.82 0.12 0.12 -0.04 3.68 1.06 1sntA1 PRO 282 HD3 -1.80 0.12 0.20 -0.04 3.65 2.13 1sntA1 ARG 283 H -0.42 0.11 -0.84 -0.55 8.46 6.76 1sntA1 ARG 283 HA -0.10 0.20 0.72 -0.75 4.34 4.41 1sntA1 ARG 283 HB2 -0.02 0.11 -0.05 -0.04 1.90 1.89 1sntA1 ARG 283 HB3 -0.01 -0.00 0.11 -0.04 1.80 1.87 1sntA1 ARG 283 HG2 -0.02 0.04 -0.13 -0.04 1.67 1.52 1sntA1 ARG 283 HG3 -0.14 -0.11 -0.36 -0.04 1.67 1.02 1sntA1 ARG 283 HD2 0.41 0.05 -0.06 -0.04 3.22 3.58 1sntA1 ARG 283 HD3 0.13 -0.01 -0.00 -0.04 3.22 3.29 1sntA1 SER 288 HA 0.02 -0.10 0.13 -0.75 4.49 3.78 1sntA1 SER 288 HB2 0.02 -0.06 0.11 -0.04 3.95 3.98 1sntA1 SER 288 HB3 0.03 0.03 0.15 -0.04 3.93 4.10 1sntA1 PRO 289 HA 0.02 -0.08 0.56 -0.51 4.44 4.44 1sntA1 PRO 289 HB2 0.06 0.07 0.14 -0.04 2.28 2.52 1sntA1 PRO 289 HB3 0.02 -0.07 0.21 -0.04 2.02 2.13 1sntA1 PRO 289 HG2 0.26 0.06 0.14 -0.04 2.03 2.45 1sntA1 PRO 289 HG3 0.03 0.09 0.28 -0.04 2.03 2.39 1sntA1 PRO 289 HD2 0.11 0.23 0.25 -0.04 3.68 4.23 1sntA1 PRO 289 HD3 0.03 -0.05 0.22 -0.04 3.65 3.81 1sntA1 ALA 290 H 0.01 0.02 0.25 -0.55 8.40 8.14 1sntA1 ALA 290 HA -0.03 0.17 0.51 -0.75 4.34 4.24 1sntA1 ALA 290 HB3 -0.00 -0.04 0.15 -0.04 1.41 1.47 1sntA1 GLN 291 H 0.02 0.07 0.05 -0.55 8.47 8.06 1sntA1 GLN 291 HA -0.12 0.21 1.17 -0.75 4.36 4.87 1sntA1 GLN 291 HB2 0.01 -0.18 0.12 -0.04 2.15 2.06 1sntA1 GLN 291 HB3 -0.02 0.11 0.11 -0.04 2.02 2.17 1sntA1 GLN 291 HG2 0.04 0.03 -0.04 -0.04 2.40 2.39 1sntA1 GLN 291 HG3 -0.00 0.07 -0.23 -0.04 2.39 2.19 1sntA1 GLN 291 HE21 0.02 -0.03 -0.07 -0.04 6.97 6.84 1sntA1 GLN 291 HE22 0.02 0.09 -0.12 -0.04 7.69 7.63 1sntA1 TRP 292 H -0.33 0.62 0.35 -0.55 7.97 8.06 1sntA1 TRP 292 HA -0.30 0.27 0.90 -0.75 4.62 4.74 1sntA1 TRP 292 HB2 -1.22 0.01 -0.02 -0.04 3.23 1.96 1sntA1 TRP 292 HB3 -0.44 -0.01 -0.01 -0.04 3.23 2.74 1sntA1 TRP 292 HD1 -0.21 0.20 -0.47 -0.04 7.22 6.70 1sntA1 TRP 292 HE1 -0.11 0.14 -0.01 -0.04 10.20 10.18 1sntA1 TRP 292 HE3 0.10 -0.02 -0.08 -0.04 7.59 7.55 1sntA1 TRP 292 HZ2 -0.07 0.04 -0.03 -0.04 7.44 7.34 1sntA1 TRP 292 HZ3 0.04 -0.02 -0.04 -0.04 7.13 7.07 1sntA1 TRP 292 HH2 -0.05 0.02 -0.03 -0.04 7.19 7.09 1sntA1 LEU 293 H -0.17 0.45 0.30 -0.55 8.37 8.39 1sntA1 LEU 293 HA 0.16 0.31 1.14 -0.75 4.35 5.21 1sntA1 LEU 293 HB2 -0.32 -0.07 0.05 -0.04 1.64 1.26 1sntA1 LEU 293 HB3 0.30 0.07 -0.07 -0.04 1.64 1.90 1sntA1 LEU 293 HG -0.06 -0.03 -0.25 -0.04 1.64 1.25 1sntA1 LEU 293 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.74 1sntA1 LEU 293 HD23 0.15 0.01 -0.24 -0.04 0.89 0.76 1sntA1 LEU 294 H 0.37 0.62 0.32 -0.55 8.37 9.13 1sntA1 LEU 294 HA 0.37 0.33 0.91 -0.75 4.35 5.21 1sntA1 LEU 294 HB2 0.16 -0.02 -0.13 -0.04 1.64 1.61 1sntA1 LEU 294 HB3 0.07 -0.06 -0.01 -0.04 1.64 1.60 1sntA1 LEU 294 HG 0.09 0.02 -0.24 -0.04 1.64 1.47 1sntA1 LEU 294 HD13 0.20 0.05 -0.11 -0.04 0.93 1.03 1sntA1 LEU 294 HD23 -0.98 -0.02 -0.20 -0.04 0.89 -0.35 1sntA1 TYR 295 H 0.49 0.51 0.30 -0.55 8.29 9.04 1sntA1 TYR 295 HA 0.14 0.34 1.03 -0.75 4.56 5.31 1sntA1 TYR 295 HB2 0.05 -0.04 -0.11 -0.04 3.06 2.92 1sntA1 TYR 295 HB3 -0.11 -0.05 -0.09 -0.04 2.98 2.70 1sntA1 TYR 295 HD2 -0.40 -0.06 -0.26 -0.04 7.15 6.39 1sntA1 TYR 295 HE2 -0.67 0.01 -0.22 -0.04 6.85 5.93 1sntA1 THR 296 H -0.29 0.49 0.33 -0.55 8.28 8.26 1sntA1 THR 296 HA -0.05 0.48 1.17 -0.75 4.39 5.24 1sntA1 THR 296 HB -0.08 0.00 -0.10 -0.04 4.32 4.11 1sntA1 THR 296 HG23 0.06 -0.01 -0.24 -0.04 1.22 0.98 1sntA1 HIS 297 H -0.03 0.49 0.29 -0.55 8.41 8.62 1sntA1 HIS 297 HA -0.17 0.12 0.51 -0.75 4.63 4.33 1sntA1 HIS 297 HB2 -0.69 0.02 -0.21 -0.04 3.26 2.35 1sntA1 HIS 297 HB3 -0.25 -0.02 -0.21 -0.04 3.20 2.67 1sntA1 HIS 297 HD2 -0.10 -0.09 -0.35 -0.04 6.97 6.38 1sntA1 HIS 297 HE1 0.01 -0.09 -0.03 -0.04 7.75 7.59 1sntA1 PRO 298 HA -0.05 0.00 0.21 -0.51 4.44 4.10 1sntA1 PRO 298 HB2 -0.10 0.09 0.05 -0.04 2.28 2.28 1sntA1 PRO 298 HB3 -0.08 -0.10 0.07 -0.04 2.02 1.87 1sntA1 PRO 298 HG2 -0.22 -0.00 0.03 -0.04 2.03 1.79 1sntA1 PRO 298 HG3 -0.15 0.00 -0.21 -0.04 2.03 1.63 1sntA1 PRO 298 HD2 -1.30 0.16 0.12 -0.04 3.68 2.61 1sntA1 PRO 298 HD3 -0.36 0.20 0.09 -0.04 3.65 3.53 1sntA1 THR 299 H 0.03 0.49 0.36 -0.55 8.28 8.61 1sntA1 THR 299 HA 0.19 0.27 0.92 -0.75 4.39 5.01 1sntA1 THR 299 HB 0.02 -0.06 0.13 -0.04 4.32 4.36 1sntA1 THR 299 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.13 1sntA1 HIS 300 H 0.09 0.23 0.10 -0.55 8.41 8.29 1sntA1 HIS 300 HA -0.05 0.00 0.50 -0.75 4.63 4.32 1sntA1 HIS 300 HB2 -0.14 0.02 0.06 -0.04 3.26 3.16 1sntA1 HIS 300 HB3 -0.17 0.35 0.15 -0.04 3.20 3.48 1sntA1 HIS 300 HD2 -0.20 -0.00 -0.04 -0.04 6.97 6.68 1sntA1 HIS 300 HE1 -1.23 0.07 -0.01 -0.04 7.75 6.53 1sntA1 SER 301 H -0.27 0.05 0.17 -0.55 8.46 7.87 1sntA1 SER 301 HA 0.12 0.20 0.35 -0.75 4.49 4.41 1sntA1 SER 301 HB2 0.25 -0.11 0.11 -0.04 3.95 4.17 1sntA1 SER 301 HB3 0.23 0.03 0.04 -0.04 3.93 4.19 1sntA1 TRP 302 H 0.38 -0.16 -0.12 -0.55 7.97 7.53 1sntA1 TRP 302 HA 0.09 0.26 0.76 -0.75 4.62 4.98 1sntA1 TRP 302 HB2 0.05 0.09 0.13 -0.04 3.23 3.46 1sntA1 TRP 302 HB3 0.08 0.06 -0.11 -0.04 3.23 3.22 1sntA1 TRP 302 HD1 0.14 -0.03 -0.10 -0.04 7.22 7.19 1sntA1 TRP 302 HE1 0.20 -0.02 -0.03 -0.04 10.20 10.31 1sntA1 TRP 302 HE3 0.00 0.10 -0.07 -0.04 7.59 7.57 1sntA1 TRP 302 HZ2 0.07 -0.02 -0.03 -0.04 7.44 7.41 1sntA1 TRP 302 HZ3 -0.01 -0.00 -0.04 -0.04 7.13 7.03 1sntA1 TRP 302 HH2 0.00 -0.02 -0.03 -0.04 7.19 7.09 1sntA1 GLN 303 H -0.32 -0.04 -0.05 -0.55 8.47 7.51 1sntA1 GLN 303 HA -0.31 0.28 0.92 -0.75 4.36 4.49 1sntA1 GLN 303 HB2 -1.69 -0.09 -0.03 -0.04 2.15 0.30 1sntA1 GLN 303 HB3 -0.65 0.01 -0.11 -0.04 2.02 1.23 1sntA1 GLN 303 HG2 -0.93 0.09 -0.06 -0.04 2.40 1.46 1sntA1 GLN 303 HG3 -2.68 -0.05 -0.25 -0.04 2.39 -0.63 1sntA1 GLN 303 HE21 -0.41 -0.01 -0.04 -0.04 6.97 6.47 1sntA1 GLN 303 HE22 -2.18 0.02 -0.07 -0.04 7.69 5.42 1sntA1 ARG 304 H -0.16 0.14 0.06 -0.55 8.46 7.95 1sntA1 ARG 304 HA -0.09 0.21 0.69 -0.75 4.34 4.39 1sntA1 ARG 304 HB2 -0.06 -0.14 0.24 -0.04 1.90 1.91 1sntA1 ARG 304 HB3 -0.06 0.25 0.26 -0.04 1.80 2.21 1sntA1 ARG 304 HG2 -0.02 0.10 -0.00 -0.04 1.67 1.71 1sntA1 ARG 304 HG3 0.01 -0.00 -0.03 -0.04 1.67 1.61 1sntA1 ARG 304 HD2 0.15 -0.08 0.05 -0.04 3.22 3.30 1sntA1 ARG 304 HD3 0.14 -0.09 0.09 -0.04 3.22 3.32 1sntA1 ALA 305 H -0.09 0.45 0.09 -0.55 8.40 8.30 1sntA1 ALA 305 HA -0.10 0.12 0.73 -0.75 4.34 4.34 1sntA1 ALA 305 HB3 -0.15 -0.04 -0.19 -0.04 1.41 0.98 1sntA1 ASP 306 H -0.06 0.65 0.23 -0.55 8.40 8.67 1sntA1 ASP 306 HA -0.07 0.22 0.54 -0.75 4.63 4.56 1sntA1 ASP 306 HB2 -0.02 0.06 0.07 -0.04 2.71 2.78 1sntA1 ASP 306 HB3 -0.05 0.06 0.07 -0.04 2.70 2.74 1sntA1 LEU 307 H -0.14 0.26 0.08 -0.55 8.37 8.03 1sntA1 LEU 307 HA -0.12 0.11 0.22 -0.75 4.35 3.81 1sntA1 LEU 307 HB2 -0.30 0.00 -0.05 -0.04 1.64 1.25 1sntA1 LEU 307 HB3 -0.38 -0.11 0.03 -0.04 1.64 1.15 1sntA1 LEU 307 HG -0.22 0.06 -0.31 -0.04 1.64 1.12 1sntA1 LEU 307 HD13 -0.14 0.01 -0.30 -0.04 0.93 0.46 1sntA1 LEU 307 HD23 -0.73 -0.02 -0.22 -0.04 0.89 -0.12 1sntA1 GLY 308 H -0.02 0.64 0.30 -0.55 8.43 8.80 1sntA1 GLY 308 HA2 -0.17 0.14 1.07 -0.51 4.01 4.54 1sntA1 GLY 308 HA3 -0.17 0.04 0.24 -0.51 4.01 3.62 1sntA1 ALA 309 H -0.16 0.60 0.36 -0.55 8.40 8.66 1sntA1 ALA 309 HA 0.18 0.31 1.03 -0.75 4.34 5.10 1sntA1 ALA 309 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.36 1sntA1 TYR 310 H 0.57 0.65 0.37 -0.55 8.29 9.33 1sntA1 TYR 310 HA 0.39 0.23 0.90 -0.75 4.56 5.32 1sntA1 TYR 310 HB2 0.32 -0.07 -0.06 -0.04 3.06 3.21 1sntA1 TYR 310 HB3 0.42 0.05 -0.10 -0.04 2.98 3.31 1sntA1 TYR 310 HD2 0.15 0.19 -0.21 -0.04 7.15 7.24 1sntA1 TYR 310 HE2 0.04 0.13 -0.05 -0.04 6.85 6.93 1sntA1 LEU 311 H 0.31 0.21 0.15 -0.55 8.37 8.50 1sntA1 LEU 311 HA 0.14 0.37 1.08 -0.75 4.35 5.18 1sntA1 LEU 311 HB2 -0.41 -0.02 0.10 -0.04 1.64 1.28 1sntA1 LEU 311 HB3 -0.37 0.00 -0.07 -0.04 1.64 1.15 1sntA1 LEU 311 HG -1.71 -0.03 -0.20 -0.04 1.64 -0.33 1sntA1 LEU 311 HD13 -0.60 -0.01 -0.06 -0.04 0.93 0.22 1sntA1 LEU 311 HD23 0.22 0.02 -0.05 -0.04 0.89 1.05 1sntA1 ASN 312 H -0.33 0.54 0.20 -0.55 8.53 8.39 1sntA1 ASN 312 HA -0.71 0.37 0.76 -0.75 4.76 4.44 1sntA1 ASN 312 HB2 -3.03 0.05 -0.24 -0.04 2.88 -0.38 1sntA1 ASN 312 HB3 -1.06 -0.11 0.08 -0.04 2.79 1.66 1sntA1 ASN 312 HD21 -0.77 0.25 -0.49 -0.04 7.03 5.98 1sntA1 ASN 312 HD22 -2.52 0.01 -0.32 -0.04 7.74 4.86 1sntA1 PRO 313 HA -2.08 0.11 0.65 -0.51 4.44 2.60 1sntA1 PRO 313 HB2 -0.87 0.05 0.06 -0.04 2.28 1.48 1sntA1 PRO 313 HB3 -2.02 0.00 0.05 -0.04 2.02 0.01 1sntA1 PRO 313 HG2 -0.47 0.01 -0.01 -0.04 2.03 1.52 1sntA1 PRO 313 HG3 -0.52 0.04 0.02 -0.04 2.03 1.52 1sntA1 PRO 313 HD2 -0.50 0.42 0.17 -0.04 3.68 3.73 1sntA1 PRO 313 HD3 -0.61 0.09 -0.13 -0.04 3.65 2.96 1sntA1 ARG 314 H -0.48 0.06 -0.38 -0.55 8.46 7.10 1sntA1 ARG 314 HA -0.16 0.24 0.76 -0.75 4.34 4.42 1sntA1 ARG 314 HB2 -0.22 -0.06 0.10 -0.04 1.90 1.68 1sntA1 ARG 314 HB3 -0.14 -0.05 0.15 -0.04 1.80 1.72 1sntA1 ARG 314 HG2 -0.12 0.13 -0.03 -0.04 1.67 1.61 1sntA1 ARG 314 HG3 -0.24 -0.03 -0.35 -0.04 1.67 1.01 1sntA1 ARG 314 HD2 -0.09 -0.05 0.00 -0.04 3.22 3.04 1sntA1 ARG 314 HD3 -0.09 0.02 -0.03 -0.04 3.22 3.08 1sntA1 PRO 315 HA -0.28 -0.04 0.33 -0.51 4.44 3.94 1sntA1 PRO 315 HB2 -0.09 -0.02 -0.18 -0.04 2.28 1.95 1sntA1 PRO 315 HB3 -0.27 0.03 -0.04 -0.04 2.02 1.70 1sntA1 PRO 315 HG2 -0.06 -0.01 -0.04 -0.04 2.03 1.88 1sntA1 PRO 315 HG3 -0.06 0.07 -0.20 -0.04 2.03 1.80 1sntA1 PRO 315 HD2 -0.11 0.23 -0.07 -0.04 3.68 3.69 1sntA1 PRO 315 HD3 -0.30 0.22 -0.17 -0.04 3.65 3.36 1sntA1 PRO 316 HA -0.16 0.08 0.17 -0.51 4.44 4.01 1sntA1 PRO 316 HB2 0.06 0.04 -0.01 -0.04 2.28 2.34 1sntA1 PRO 316 HB3 0.03 0.02 -0.10 -0.04 2.02 1.93 1sntA1 PRO 316 HG2 0.01 0.02 -0.18 -0.04 2.03 1.84 1sntA1 PRO 316 HG3 0.04 -0.02 -0.13 -0.04 2.03 1.88 1sntA1 PRO 316 HD2 -0.02 0.07 0.23 -0.04 3.68 3.92 1sntA1 PRO 316 HD3 -0.01 0.08 -0.25 -0.04 3.65 3.43 1sntA1 ALA 317 H -0.13 0.36 -0.04 -0.55 8.40 8.04 1sntA1 ALA 317 HA -0.04 0.05 0.33 -0.75 4.34 3.93 1sntA1 ALA 317 HB3 -0.11 0.02 0.07 -0.04 1.41 1.35 1sntA1 PRO 318 HA 0.32 0.12 0.37 -0.51 4.44 4.73 1sntA1 PRO 318 HB2 0.04 -0.03 0.06 -0.04 2.28 2.32 1sntA1 PRO 318 HB3 0.07 0.01 0.07 -0.04 2.02 2.13 1sntA1 PRO 318 HG2 0.03 0.02 0.00 -0.04 2.03 2.04 1sntA1 PRO 318 HG3 0.07 0.10 0.01 -0.04 2.03 2.17 1sntA1 PRO 318 HD2 0.01 0.02 0.17 -0.04 3.68 3.83 1sntA1 PRO 318 HD3 0.02 0.20 0.12 -0.04 3.65 3.95 1sntA1 GLU 319 H 0.00 0.07 -0.24 -0.55 8.60 7.89 1sntA1 GLU 319 HA 0.04 0.11 0.46 -0.75 4.29 4.15 1sntA1 GLU 319 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 1sntA1 GLU 319 HB3 0.00 -0.04 0.05 -0.04 1.99 1.97 1sntA1 GLU 319 HG2 -0.05 0.09 -0.22 -0.04 2.34 2.11 1sntA1 GLU 319 HG3 -0.03 0.00 -0.06 -0.04 2.34 2.21 1sntA1 ALA 320 H -0.12 0.37 -0.50 -0.55 8.40 7.60 1sntA1 ALA 320 HA -0.12 0.14 0.54 -0.75 4.34 4.14 1sntA1 ALA 320 HB3 -0.29 -0.01 -0.01 -0.04 1.41 1.06 1sntA1 TRP 321 H 0.07 0.20 -0.36 -0.55 7.97 7.35 1sntA1 TRP 321 HA -0.07 0.10 0.48 -0.75 4.62 4.38 1sntA1 TRP 321 HB2 -0.06 -0.02 -0.01 -0.04 3.23 3.10 1sntA1 TRP 321 HB3 0.01 0.13 -0.13 -0.04 3.23 3.19 1sntA1 TRP 321 HD1 -0.13 0.15 0.04 -0.04 7.22 7.23 1sntA1 TRP 321 HE1 -0.17 -0.01 -0.21 -0.04 10.20 9.77 1sntA1 TRP 321 HE3 0.04 0.04 -0.41 -0.04 7.59 7.23 1sntA1 TRP 321 HZ2 -0.14 -0.03 -0.21 -0.04 7.44 7.01 1sntA1 TRP 321 HZ3 0.11 0.13 -0.53 -0.04 7.13 6.80 1sntA1 TRP 321 HH2 0.02 -0.03 -0.34 -0.04 7.19 6.80 1sntA1 SER 322 H 0.26 0.40 0.31 -0.55 8.46 8.89 1sntA1 SER 322 HA 0.09 0.06 0.53 -0.75 4.49 4.42 1sntA1 SER 322 HB2 0.12 -0.08 0.22 -0.04 3.95 4.17 1sntA1 SER 322 HB3 0.01 0.03 0.20 -0.04 3.93 4.13 1sntA1 GLU 323 H 0.10 0.02 0.18 -0.55 8.60 8.36 1sntA1 GLU 323 HA 0.09 0.15 0.63 -0.75 4.29 4.41 1sntA1 GLU 323 HB2 0.04 -0.06 0.11 -0.04 2.09 2.14 1sntA1 GLU 323 HB3 0.00 0.08 0.12 -0.04 1.99 2.15 1sntA1 GLU 323 HG2 0.05 0.05 0.06 -0.04 2.34 2.45 1sntA1 GLU 323 HG3 0.05 -0.04 0.07 -0.04 2.34 2.38 1sntA1 PRO 324 HA -0.30 0.30 0.67 -0.51 4.44 4.60 1sntA1 PRO 324 HB2 -0.64 -0.06 -0.10 -0.04 2.28 1.44 1sntA1 PRO 324 HB3 -2.49 0.06 -0.11 -0.04 2.02 -0.57 1sntA1 PRO 324 HG2 -0.23 -0.06 -0.02 -0.04 2.03 1.69 1sntA1 PRO 324 HG3 -0.27 0.07 0.03 -0.04 2.03 1.83 1sntA1 PRO 324 HD2 -0.07 0.00 0.23 -0.04 3.68 3.80 1sntA1 PRO 324 HD3 -0.06 0.24 0.19 -0.04 3.65 3.99 1sntA1 VAL 325 H -0.22 0.53 0.36 -0.55 8.24 8.37 1sntA1 VAL 325 HA -0.19 0.13 0.91 -0.75 4.13 4.22 1sntA1 VAL 325 HB -0.39 0.00 0.10 -0.04 2.12 1.79 1sntA1 VAL 325 HG13 -0.31 0.02 -0.10 -0.04 0.97 0.55 1sntA1 VAL 325 HG23 -0.63 0.02 0.08 -0.04 0.95 0.38 1sntA1 LEU 326 H -0.16 0.15 0.09 -0.55 8.37 7.90 1sntA1 LEU 326 HA -0.17 0.15 0.51 -0.75 4.35 4.09 1sntA1 LEU 326 HB2 -0.12 0.01 0.13 -0.04 1.64 1.62 1sntA1 LEU 326 HB3 -0.12 0.00 -0.12 -0.04 1.64 1.37 1sntA1 LEU 326 HG -0.08 -0.04 -0.07 -0.04 1.64 1.41 1sntA1 LEU 326 HD13 -0.10 0.01 -0.29 -0.04 0.93 0.51 1sntA1 LEU 326 HD23 -0.10 0.01 -0.14 -0.04 0.89 0.62 1sntA1 LEU 327 H -0.20 0.69 0.38 -0.55 8.37 8.69 1sntA1 LEU 327 HA -0.27 0.12 0.61 -0.75 4.35 4.05 1sntA1 LEU 327 HB2 -0.29 0.03 -0.10 -0.04 1.64 1.24 1sntA1 LEU 327 HB3 -0.28 -0.05 -0.12 -0.04 1.64 1.15 1sntA1 LEU 327 HG -0.28 0.04 -0.14 -0.04 1.64 1.22 1sntA1 LEU 327 HD13 -0.17 -0.02 -0.25 -0.04 0.93 0.45 1sntA1 LEU 327 HD23 -0.74 -0.00 -0.18 -0.04 0.89 -0.07 1sntA1 ALA 328 H -0.18 0.35 0.05 -0.55 8.40 8.07 1sntA1 ALA 328 HA -0.07 0.10 0.53 -0.75 4.34 4.15 1sntA1 ALA 328 HB3 -0.09 0.02 -0.13 -0.04 1.41 1.17 1sntA1 LYS 329 H -0.04 0.17 0.08 -0.55 8.42 8.08 1sntA1 LYS 329 HA -0.05 0.05 0.63 -0.75 4.32 4.19 1sntA1 LYS 329 HB2 -0.03 0.01 0.05 -0.04 1.87 1.86 1sntA1 LYS 329 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.77 1sntA1 LYS 329 HG2 -0.05 0.02 -0.02 -0.04 1.46 1.36 1sntA1 LYS 329 HG3 -0.05 0.01 -0.02 -0.04 1.46 1.35 1sntA1 LYS 329 HD2 -0.04 0.14 -0.01 -0.04 1.69 1.74 1sntA1 LYS 329 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 1sntA1 LYS 329 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1sntA1 LYS 329 HE3 -0.02 -0.06 0.00 -0.04 2.99 2.86 1sntA1 GLY 330 H -0.04 0.08 0.20 -0.55 8.43 8.13 1sntA1 GLY 330 HA2 -0.04 0.02 0.37 -0.51 4.01 3.85 1sntA1 GLY 330 HA3 -0.03 0.19 0.69 -0.51 4.01 4.35 1sntA1 SER 331 H -0.05 0.09 0.21 -0.55 8.46 8.16 1sntA1 SER 331 HA -0.11 0.25 0.60 -0.75 4.49 4.47 1sntA1 SER 331 HB2 -0.09 0.08 0.21 -0.04 3.95 4.11 1sntA1 SER 331 HB3 -0.07 -0.13 0.29 -0.04 3.93 3.98 1sntA1 CYS 332 H -0.11 0.63 0.26 -0.55 8.50 8.73 1sntA1 CYS 332 HA 0.03 0.21 0.75 -0.75 4.58 4.81 1sntA1 CYS 332 HB2 -0.08 0.00 -0.16 -0.04 2.97 2.69 1sntA1 CYS 332 HB3 -0.01 0.11 -0.04 -0.04 2.97 2.98 1sntA1 ALA 333 H 0.06 0.45 0.10 -0.55 8.40 8.46 1sntA1 ALA 333 HA 0.02 0.22 0.89 -0.75 4.34 4.72 1sntA1 ALA 333 HB3 0.15 -0.01 0.13 -0.04 1.41 1.64 1sntA1 TYR 334 H 0.47 0.02 0.21 -0.55 8.29 8.43 1sntA1 TYR 334 HA 0.02 0.24 0.42 -0.75 4.56 4.49 1sntA1 TYR 334 HB2 0.10 -0.16 0.20 -0.04 3.06 3.17 1sntA1 TYR 334 HB3 0.08 0.16 0.06 -0.04 2.98 3.23 1sntA1 TYR 334 HD2 0.07 -0.03 0.11 -0.04 7.15 7.26 1sntA1 TYR 334 HE2 0.06 0.06 0.08 -0.04 6.85 7.00 1sntA1 SER 335 H 0.09 0.30 0.15 -0.55 8.46 8.45 1sntA1 SER 335 HA 0.22 0.26 0.92 -0.75 4.49 5.14 1sntA1 SER 335 HB2 0.14 -0.06 -0.04 -0.04 3.95 3.95 1sntA1 SER 335 HB3 0.11 0.04 -0.24 -0.04 3.93 3.79 1sntA1 ASP 336 H 0.21 0.43 0.27 -0.55 8.40 8.77 1sntA1 ASP 336 HA 0.21 0.13 0.70 -0.75 4.63 4.92 1sntA1 ASP 336 HB2 0.23 0.21 -0.25 -0.04 2.71 2.86 1sntA1 ASP 336 HB3 0.26 -0.13 -0.01 -0.04 2.70 2.78 1sntA1 LEU 337 H 0.23 0.19 0.18 -0.55 8.37 8.43 1sntA1 LEU 337 HA 0.16 0.34 1.11 -0.75 4.35 5.21 1sntA1 LEU 337 HB2 0.14 -0.01 -0.09 -0.04 1.64 1.64 1sntA1 LEU 337 HB3 0.10 0.01 -0.09 -0.04 1.64 1.61 1sntA1 LEU 337 HG 0.12 -0.08 -0.26 -0.04 1.64 1.38 1sntA1 LEU 337 HD13 0.11 0.00 -0.34 -0.04 0.93 0.66 1sntA1 LEU 337 HD23 0.13 0.03 -0.16 -0.04 0.89 0.85 1sntA1 GLN 338 H 0.12 0.52 0.31 -0.55 8.47 8.88 1sntA1 GLN 338 HA -0.00 0.11 0.69 -0.75 4.36 4.41 1sntA1 GLN 338 HB2 0.16 -0.06 -0.10 -0.04 2.15 2.11 1sntA1 GLN 338 HB3 0.11 0.10 -0.06 -0.04 2.02 2.13 1sntA1 GLN 338 HG2 0.12 0.11 -0.46 -0.04 2.40 2.13 1sntA1 GLN 338 HG3 0.22 -0.20 -0.50 -0.04 2.39 1.87 1sntA1 GLN 338 HE21 -0.25 -0.04 0.26 -0.04 6.97 6.90 1sntA1 GLN 338 HE22 -0.50 0.48 0.43 -0.04 7.69 8.06 1sntA1 SER 339 H 0.06 0.15 0.22 -0.55 8.46 8.35 1sntA1 SER 339 HA -0.04 0.19 0.74 -0.75 4.49 4.62 1sntA1 SER 339 HB2 -0.09 -0.04 0.15 -0.04 3.95 3.94 1sntA1 SER 339 HB3 0.17 0.09 0.17 -0.04 3.93 4.32 1sntA1 MET 340 H -0.49 0.72 0.20 -0.55 8.47 8.36 1sntA1 MET 340 HA -1.70 0.15 0.77 -0.75 4.52 2.98 1sntA1 MET 340 HB2 -0.51 -0.02 -0.27 -0.04 2.15 1.31 1sntA1 MET 340 HB3 -0.73 -0.02 -0.03 -0.04 2.03 1.21 1sntA1 MET 340 HG2 -0.47 0.01 -0.34 -0.04 2.63 1.79 1sntA1 MET 340 HG3 -0.28 0.05 -0.64 -0.04 2.56 1.65 1sntA1 MET 340 HE3 -0.05 -0.01 -0.24 -0.04 2.10 1.77 1sntA1 GLY 341 H -0.32 0.08 -0.02 -0.55 8.43 7.62 1sntA1 GLY 341 HA2 -0.12 0.03 0.32 -0.51 4.01 3.73 1sntA1 GLY 341 HA3 -0.15 0.15 0.58 -0.51 4.01 4.07 1sntA1 THR 342 H -0.12 0.17 0.16 -0.55 8.28 7.94 1sntA1 THR 342 HA -0.19 0.07 0.73 -0.75 4.39 4.25 1sntA1 THR 342 HB -0.06 -0.01 0.06 -0.04 4.32 4.27 1sntA1 THR 342 HG23 -0.06 0.07 -0.25 -0.04 1.22 0.93 1sntA1 GLY 343 H -0.18 0.69 0.16 -0.55 8.43 8.55 1sntA1 GLY 343 HA2 -0.12 0.17 0.48 -0.51 4.01 4.03 1sntA1 GLY 343 HA3 -0.14 -0.04 0.25 -0.51 4.01 3.57 1sntA1 PRO 344 HA -0.03 0.12 0.38 -0.51 4.44 4.39 1sntA1 PRO 344 HB2 -0.16 -0.01 0.02 -0.04 2.28 2.09 1sntA1 PRO 344 HB3 -0.17 0.07 0.07 -0.04 2.02 1.96 1sntA1 PRO 344 HG2 -0.12 0.11 0.07 -0.04 2.03 2.06 1sntA1 PRO 344 HG3 0.07 0.08 0.08 -0.04 2.03 2.22 1sntA1 PRO 344 HD2 -0.03 0.04 0.15 -0.04 3.68 3.79 1sntA1 PRO 344 HD3 0.05 0.16 0.19 -0.04 3.65 4.00 1sntA1 ASP 345 H -0.08 0.03 -0.29 -0.55 8.40 7.51 1sntA1 ASP 345 HA -0.06 0.21 0.61 -0.75 4.63 4.63 1sntA1 ASP 345 HB2 -0.09 0.05 0.10 -0.04 2.71 2.74 1sntA1 ASP 345 HB3 -0.08 0.04 0.02 -0.04 2.70 2.64 1sntA1 GLY 346 H -0.06 0.56 -0.43 -0.55 8.43 7.94 1sntA1 GLY 346 HA2 -0.03 0.05 0.25 -0.51 4.01 3.76 1sntA1 GLY 346 HA3 -0.02 0.15 0.63 -0.51 4.01 4.27 1sntA1 SER 347 H -0.11 -0.06 -0.26 -0.55 8.46 7.48 1sntA1 SER 347 HA 0.01 0.32 0.80 -0.75 4.49 4.86 1sntA1 SER 347 HB2 -0.01 0.09 0.10 -0.04 3.95 4.08 1sntA1 SER 347 HB3 -0.30 0.11 -0.06 -0.04 3.93 3.64 1sntA1 PRO 348 HA -0.34 0.17 0.54 -0.51 4.44 4.30 1sntA1 PRO 348 HB2 -0.60 -0.07 0.06 -0.04 2.28 1.63 1sntA1 PRO 348 HB3 -0.59 0.09 0.07 -0.04 2.02 1.56 1sntA1 PRO 348 HG2 0.09 0.14 0.05 -0.04 2.03 2.27 1sntA1 PRO 348 HG3 -0.05 0.10 0.06 -0.04 2.03 2.11 1sntA1 PRO 348 HD2 0.07 0.00 0.19 -0.04 3.68 3.91 1sntA1 PRO 348 HD3 0.05 0.23 0.23 -0.04 3.65 4.11 1sntA1 LEU 349 H -0.52 0.72 0.32 -0.55 8.37 8.34 1sntA1 LEU 349 HA -0.45 0.09 0.78 -0.75 4.35 4.01 1sntA1 LEU 349 HB2 -0.33 -0.07 -0.31 -0.04 1.64 0.89 1sntA1 LEU 349 HB3 -0.45 0.05 -0.41 -0.04 1.64 0.78 1sntA1 LEU 349 HG -0.36 0.01 -0.32 -0.04 1.64 0.93 1sntA1 LEU 349 HD13 -0.17 -0.01 -0.12 -0.04 0.93 0.60 1sntA1 LEU 349 HD23 -0.60 0.05 -0.21 -0.04 0.89 0.09 1sntA1 PHE 350 H -0.45 0.64 0.36 -0.55 8.34 8.33 1sntA1 PHE 350 HA -0.31 0.22 1.08 -0.75 4.62 4.86 1sntA1 PHE 350 HB2 -1.30 -0.01 -0.06 -0.04 3.15 1.73 1sntA1 PHE 350 HB3 -0.42 0.04 -0.07 -0.04 3.06 2.57 1sntA1 PHE 350 HD2 -0.27 0.02 -0.23 -0.04 7.28 6.76 1sntA1 PHE 350 HE2 -0.29 -0.03 -0.17 -0.04 7.38 6.84 1sntA1 PHE 350 HZ -1.93 0.03 -0.16 -0.04 7.32 5.22 1sntA1 GLY 351 H 0.04 0.67 0.33 -0.55 8.43 8.93 1sntA1 GLY 351 HA2 -0.07 0.27 1.02 -0.51 4.01 4.73 1sntA1 GLY 351 HA3 0.29 -0.04 0.25 -0.51 4.01 4.00 1sntA1 CYS 352 H -0.04 0.60 0.32 -0.55 8.50 8.83 1sntA1 CYS 352 HA 0.23 0.33 0.97 -0.75 4.58 5.36 1sntA1 CYS 352 HB2 0.26 -0.01 -0.22 -0.04 2.97 2.97 1sntA1 CYS 352 HB3 0.27 -0.03 0.01 -0.04 2.97 3.17 1sntA1 LEU 353 H 0.28 0.60 0.28 -0.55 8.37 8.98 1sntA1 LEU 353 HA 0.25 0.35 0.95 -0.75 4.35 5.14 1sntA1 LEU 353 HB2 0.31 -0.04 -0.09 -0.04 1.64 1.78 1sntA1 LEU 353 HB3 0.24 -0.05 -0.00 -0.04 1.64 1.79 1sntA1 LEU 353 HG 0.14 -0.01 -0.20 -0.04 1.64 1.54 1sntA1 LEU 353 HD13 0.06 0.02 -0.20 -0.04 0.93 0.76 1sntA1 LEU 353 HD23 0.20 -0.03 -0.15 -0.04 0.89 0.87 1sntA1 TYR 354 H -0.07 0.57 0.28 -0.55 8.29 8.52 1sntA1 TYR 354 HA 0.11 0.26 0.90 -0.75 4.56 5.07 1sntA1 TYR 354 HB2 0.04 0.15 0.00 -0.04 3.06 3.22 1sntA1 TYR 354 HB3 0.07 -0.06 -0.26 -0.04 2.98 2.69 1sntA1 TYR 354 HD2 0.03 0.13 -0.33 -0.04 7.15 6.94 1sntA1 TYR 354 HE2 -0.00 0.00 -0.22 -0.04 6.85 6.59 1sntA1 GLU 355 H 0.21 0.63 0.23 -0.55 8.60 9.11 1sntA1 GLU 355 HA 0.02 0.23 0.75 -0.75 4.29 4.54 1sntA1 GLU 355 HB2 0.10 -0.20 0.19 -0.04 2.09 2.14 1sntA1 GLU 355 HB3 0.10 0.05 0.13 -0.04 1.99 2.22 1sntA1 GLU 355 HG2 0.10 0.06 0.03 -0.04 2.34 2.49 1sntA1 GLU 355 HG3 0.17 0.16 0.13 -0.04 2.34 2.76 1sntA1 ALA 356 H -0.04 0.71 0.36 -0.55 8.40 8.89 1sntA1 ALA 356 HA -0.01 0.19 0.72 -0.75 4.34 4.49 1sntA1 ALA 356 HB3 0.02 0.01 -0.09 -0.04 1.41 1.31 1sntA1 ASN 357 H -0.03 0.48 0.17 -0.55 8.53 8.60 1sntA1 ASN 357 HA -0.03 0.01 0.41 -0.75 4.76 4.38 1sntA1 ASN 357 HB2 -0.01 0.04 -0.03 -0.04 2.88 2.83 1sntA1 ASN 357 HB3 -0.01 0.06 -0.09 -0.04 2.79 2.70 1sntA1 ASN 357 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 1sntA1 ASN 357 HD22 -0.01 -0.04 0.05 -0.04 7.74 7.70 1sntA1 ASP 358 H -0.14 0.07 -0.04 -0.55 8.40 7.75 1sntA1 ASP 358 HA -0.18 0.03 0.26 -0.75 4.63 3.99 1sntA1 ASP 358 HB2 0.02 -0.08 -0.08 -0.04 2.71 2.53 1sntA1 ASP 358 HB3 0.12 0.17 0.08 -0.04 2.70 3.02 1sntA1 TYR 359 H -0.31 -0.01 -0.48 -0.55 8.29 6.94 1sntA1 TYR 359 HA 0.05 -0.03 0.27 -0.75 4.56 4.09 1sntA1 TYR 359 HB2 0.13 0.23 0.01 -0.04 3.06 3.40 1sntA1 TYR 359 HB3 0.05 0.05 0.17 -0.04 2.98 3.20 1sntA1 TYR 359 HD2 -0.04 0.06 -0.16 -0.04 7.15 6.96 1sntA1 TYR 359 HE2 -0.05 -0.03 -0.02 -0.04 6.85 6.72 1sntA1 GLU 360 H 0.07 0.44 -0.31 -0.55 8.60 8.26 1sntA1 GLU 360 HA -0.04 0.16 0.76 -0.75 4.29 4.42 1sntA1 GLU 360 HB2 0.00 0.08 0.15 -0.04 2.09 2.28 1sntA1 GLU 360 HB3 -0.04 -0.19 0.09 -0.04 1.99 1.80 1sntA1 GLU 360 HG2 -0.27 -0.01 0.08 -0.04 2.34 2.10 1sntA1 GLU 360 HG3 0.09 0.20 0.02 -0.04 2.34 2.60 1sntA1 GLU 361 H 0.04 0.30 -0.02 -0.55 8.60 8.37 1sntA1 GLU 361 HA 0.08 0.09 0.51 -0.75 4.29 4.22 1sntA1 GLU 361 HB2 -0.02 0.11 0.16 -0.04 2.09 2.30 1sntA1 GLU 361 HB3 -0.00 0.01 -0.15 -0.04 1.99 1.81 1sntA1 GLU 361 HG2 -0.02 0.02 -0.22 -0.04 2.34 2.07 1sntA1 GLU 361 HG3 -0.07 -0.04 -0.36 -0.04 2.34 1.83 1sntA1 ILE 362 H 0.03 0.60 0.27 -0.55 8.25 8.60 1sntA1 ILE 362 HA -0.06 0.28 0.86 -0.75 4.18 4.51 1sntA1 ILE 362 HB 0.26 -0.08 0.02 -0.04 1.89 2.04 1sntA1 ILE 362 HG12 0.06 0.00 -0.25 -0.04 1.49 1.26 1sntA1 ILE 362 HG13 0.09 -0.00 -0.51 -0.04 1.21 0.74 1sntA1 ILE 362 HG23 0.10 0.01 -0.30 -0.04 0.93 0.70 1sntA1 ILE 362 HD13 -0.07 -0.01 -0.39 -0.04 0.88 0.37 1sntA1 VAL 363 H -0.43 0.75 0.27 -0.55 8.24 8.28 1sntA1 VAL 363 HA -0.16 0.09 0.94 -0.75 4.13 4.24 1sntA1 VAL 363 HB -1.20 0.04 -0.04 -0.04 2.12 0.88 1sntA1 VAL 363 HG13 -0.05 -0.00 -0.33 -0.04 0.97 0.55 1sntA1 VAL 363 HG23 -0.20 -0.02 -0.23 -0.04 0.95 0.46 1sntA1 PHE 364 H 0.06 0.69 0.33 -0.55 8.34 8.87 1sntA1 PHE 364 HA 0.08 0.32 1.07 -0.75 4.62 5.35 1sntA1 PHE 364 HB2 -0.14 -0.03 -0.03 -0.04 3.15 2.92 1sntA1 PHE 364 HB3 0.05 0.01 0.14 -0.04 3.06 3.22 1sntA1 PHE 364 HD2 0.37 -0.01 -0.19 -0.04 7.28 7.41 1sntA1 PHE 364 HE2 0.24 -0.07 -0.17 -0.04 7.38 7.35 1sntA1 PHE 364 HZ 0.14 -0.00 -0.18 -0.04 7.32 7.23 1sntA1 LEU 365 H -0.16 0.77 0.35 -0.55 8.37 8.77 1sntA1 LEU 365 HA -0.11 0.33 1.05 -0.75 4.35 4.87 1sntA1 LEU 365 HB2 0.23 0.00 -0.11 -0.04 1.64 1.72 1sntA1 LEU 365 HB3 0.18 -0.06 0.04 -0.04 1.64 1.77 1sntA1 LEU 365 HG 0.30 -0.05 -0.27 -0.04 1.64 1.59 1sntA1 LEU 365 HD13 0.06 0.10 0.04 -0.04 0.93 1.08 1sntA1 LEU 365 HD23 -0.05 -0.00 -0.16 -0.04 0.89 0.64 1sntA1 MET 366 H -0.10 0.58 0.33 -0.55 8.47 8.73 1sntA1 MET 366 HA -0.23 0.40 1.13 -0.75 4.52 5.07 1sntA1 MET 366 HB2 -0.17 -0.04 -0.10 -0.04 2.15 1.81 1sntA1 MET 366 HB3 0.03 -0.08 0.11 -0.04 2.03 2.05 1sntA1 MET 366 HG2 0.02 -0.08 -0.18 -0.04 2.63 2.34 1sntA1 MET 366 HG3 -0.08 0.25 0.03 -0.04 2.56 2.71 1sntA1 MET 366 HE3 0.29 -0.03 -0.24 -0.04 2.10 2.09 1sntA1 PHE 367 H -0.45 0.60 0.31 -0.55 8.34 8.25 1sntA1 PHE 367 HA 0.01 -0.02 0.76 -0.75 4.62 4.62 1sntA1 PHE 367 HB2 0.02 0.05 0.12 -0.04 3.15 3.30 1sntA1 PHE 367 HB3 -0.00 0.05 -0.16 -0.04 3.06 2.91 1sntA1 PHE 367 HD2 0.06 0.05 -0.40 -0.04 7.28 6.94 1sntA1 PHE 367 HE2 0.04 0.00 -0.27 -0.04 7.38 7.11 1sntA1 PHE 367 HZ -0.05 0.00 -0.24 -0.04 7.32 6.99 1sntA1 THR 368 H 0.18 0.14 0.19 -0.55 8.28 8.24 1sntA1 THR 368 HA -0.12 0.42 1.10 -0.75 4.39 5.04 1sntA1 THR 368 HB -0.11 0.02 -0.01 -0.04 4.32 4.19 1sntA1 THR 368 HG23 -0.08 -0.01 -0.09 -0.04 1.22 1.00 1sntA1 LEU 369 H 0.02 0.53 0.13 -0.55 8.37 8.51 1sntA1 LEU 369 HA 0.55 0.10 0.35 -0.75 4.35 4.59 1sntA1 LEU 369 HB2 0.29 0.07 0.09 -0.04 1.64 2.04 1sntA1 LEU 369 HB3 0.23 -0.05 0.06 -0.04 1.64 1.85 1sntA1 LEU 369 HG 0.62 0.01 -0.14 -0.04 1.64 2.09 1sntA1 LEU 369 HD13 0.48 0.00 -0.05 -0.04 0.93 1.31 1sntA1 LEU 369 HD23 0.47 0.02 -0.03 -0.04 0.89 1.31 1sntA1 LYS 370 H -0.16 0.02 -0.23 -0.55 8.42 7.49 1sntA1 LYS 370 HA -0.38 0.17 0.21 -0.75 4.32 3.58 1sntA1 LYS 370 HB2 -1.02 0.02 -0.02 -0.04 1.87 0.81 1sntA1 LYS 370 HB3 -0.30 -0.08 -0.05 -0.04 1.79 1.32 1sntA1 LYS 370 HG2 -0.17 0.03 -0.18 -0.04 1.46 1.10 1sntA1 LYS 370 HG3 -0.49 0.01 -0.01 -0.04 1.46 0.94 1sntA1 LYS 370 HD2 -0.33 0.06 -0.05 -0.04 1.69 1.33 1sntA1 LYS 370 HD3 -0.17 -0.04 -0.05 -0.04 1.68 1.38 1sntA1 LYS 370 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1sntA1 LYS 370 HE3 0.07 -0.02 -0.00 -0.04 2.99 2.99 1sntA1 GLN 371 H 0.02 -0.05 -0.36 -0.55 8.47 7.54 1sntA1 GLN 371 HA -0.00 0.07 0.41 -0.75 4.36 4.08 1sntA1 GLN 371 HB2 0.13 -0.08 0.17 -0.04 2.15 2.33 1sntA1 GLN 371 HB3 0.03 0.41 0.08 -0.04 2.02 2.50 1sntA1 GLN 371 HG2 0.01 0.05 -0.03 -0.04 2.40 2.38 1sntA1 GLN 371 HG3 0.00 -0.17 0.01 -0.04 2.39 2.19 1sntA1 GLN 371 HE21 0.06 -0.00 -0.42 -0.04 6.97 6.57 1sntA1 GLN 371 HE22 0.02 0.02 -0.20 -0.04 7.69 7.49 1sntA1 ALA 372 H 0.17 0.37 -0.16 -0.55 8.40 8.22 1sntA1 ALA 372 HA -0.24 0.09 0.44 -0.75 4.34 3.87 1sntA1 ALA 372 HB3 -0.12 -0.02 -0.04 -0.04 1.41 1.19 1sntA1 PHE 373 H 0.27 0.56 -0.28 -0.55 8.34 8.35 1sntA1 PHE 373 HA 0.10 0.17 0.84 -0.75 4.62 4.97 1sntA1 PHE 373 HB2 0.30 0.08 0.11 -0.04 3.15 3.60 1sntA1 PHE 373 HB3 0.20 -0.09 0.10 -0.04 3.06 3.23 1sntA1 PHE 373 HD2 0.17 -0.02 -0.08 -0.04 7.28 7.31 1sntA1 PHE 373 HE2 0.10 0.03 -0.12 -0.04 7.38 7.35 1sntA1 PHE 373 HZ 0.11 0.02 -0.46 -0.04 7.32 6.95 1sntA1 PRO 374 HA 0.21 0.08 0.47 -0.51 4.44 4.69 1sntA1 PRO 374 HB2 0.08 -0.04 -0.00 -0.04 2.28 2.28 1sntA1 PRO 374 HB3 0.05 0.12 0.13 -0.04 2.02 2.29 1sntA1 PRO 374 HG2 0.06 -0.10 0.06 -0.04 2.03 2.00 1sntA1 PRO 374 HG3 0.01 0.07 0.04 -0.04 2.03 2.12 1sntA1 PRO 374 HD2 -0.01 0.20 -0.10 -0.04 3.68 3.72 1sntA1 PRO 374 HD3 -0.00 0.42 -0.31 -0.04 3.65 3.71 1sntA1 ALA 375 H 0.15 0.18 -0.24 -0.55 8.40 7.94 1sntA1 ALA 375 HA 0.10 0.06 0.32 -0.75 4.34 4.06 1sntA1 ALA 375 HB3 0.11 0.01 0.03 -0.04 1.41 1.51 1sntA1 GLU 376 H 0.29 0.44 -0.64 -0.55 8.60 8.15 1sntA1 GLU 376 HA 0.08 0.06 0.53 -0.75 4.29 4.20 1sntA1 GLU 376 HB2 0.28 -0.09 0.03 -0.04 2.09 2.28 1sntA1 GLU 376 HB3 0.42 0.23 0.05 -0.04 1.99 2.65 1sntA1 GLU 376 HG2 0.31 -0.06 -0.04 -0.04 2.34 2.51 1sntA1 GLU 376 HG3 -0.48 -0.02 -0.13 -0.04 2.34 1.67 1sntA1 TYR 377 H 0.33 0.51 -0.22 -0.55 8.29 8.36 1sntA1 TYR 377 HA 0.07 0.19 0.71 -0.75 4.56 4.78 1sntA1 TYR 377 HB2 0.07 0.05 0.10 -0.04 3.06 3.25 1sntA1 TYR 377 HB3 0.05 -0.04 0.05 -0.04 2.98 3.00 1sntA1 TYR 377 HD2 0.10 0.09 -0.10 -0.04 7.15 7.20 1sntA1 TYR 377 HE2 0.12 0.03 -0.20 -0.04 6.85 6.76