============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 11 1.000 -3.855 62.094 -5.064 -99.200 -91.000 PHE 40 1.000 1.474 49.200 -3.941 -99.200 -91.000 PHE 42 1.000 2.605 55.182 -1.285 -99.200 -91.000 TYR 51 0.840 5.003 49.700 -0.005 -99.200 -91.000 PHE 67 1.000 16.593 42.077 -5.492 -99.200 -91.000 PHE 77 1.000 11.556 58.418 10.307 -99.200 -91.000 PHE 81 1.000 13.716 53.525 19.474 -99.200 -91.000 PHE 87 1.000 13.878 44.203 13.458 -99.200 -91.000 TRP 90 1.040 22.676 50.106 6.980 -99.200 -91.000 TRP6 90 1.020 21.154 50.350 5.186 -99.200 -91.000 HIS 92 0.900 26.658 47.918 4.486 -99.200 -91.000 TRP 96 1.040 23.487 40.938 11.053 -99.200 -91.000 TRP6 96 1.020 24.176 39.206 9.605 -99.200 -91.000 HIS 100 0.900 23.759 35.218 12.495 -99.200 -91.000 PHE 107 1.000 18.028 34.170 20.525 -99.200 -91.000 TYR 114 0.840 16.956 30.781 26.597 -99.200 -91.000 HIS 115 0.900 9.584 24.025 29.283 -99.200 -91.000 TRP 129 1.040 -5.617 35.795 32.327 -99.200 -91.000 TRP6 129 1.020 -5.437 34.875 30.157 -99.200 -91.000 HIS 137 0.900 -13.088 43.326 31.098 -99.200 -91.000 PHE 157 1.000 18.361 40.912 28.023 -99.200 -91.000 TYR 159 0.840 15.311 44.239 35.759 -99.200 -91.000 PHE 161 1.000 11.771 44.060 31.948 -99.200 -91.000 PHE 164 1.000 1.494 38.295 34.011 -99.200 -91.000 TYR 165 0.840 4.232 40.297 41.687 -99.200 -91.000 HIS 170 0.900 8.355 47.619 33.401 -99.200 -91.000 PHE 172 1.000 11.814 48.734 27.745 -99.200 -91.000 PHE 193 1.000 11.357 58.919 18.265 -99.200 -91.000 HIS 219 0.900 26.191 32.781 25.448 -99.200 -91.000 TYR 239 0.840 23.489 51.724 19.950 -99.200 -91.000 PHE 244 1.000 18.522 39.898 21.024 -99.200 -91.000 HIS 249 0.900 8.092 43.602 24.545 -99.200 -91.000 PHE 258 1.000 -3.415 40.172 15.041 -99.200 -91.000 TYR 261 0.840 -10.300 38.214 15.864 -99.200 -91.000 PHE 262 1.000 -7.433 35.235 12.997 -99.200 -91.000 HIS 268 0.900 -17.660 23.845 14.676 -99.200 -91.000 TYR 288 0.840 12.572 21.567 24.802 -99.200 -91.000 TYR 296 0.840 -5.707 22.063 15.311 -99.200 -91.000 TRP 308 1.040 -4.824 39.753 10.620 -99.200 -91.000 TRP6 308 1.020 -4.630 41.548 9.100 -99.200 -91.000 PHE 314 1.000 10.910 40.383 4.455 -99.200 -91.000 TYR 317 0.840 21.116 47.245 -0.047 -99.200 -91.000 TYR 328 0.840 7.380 44.856 -13.097 -99.200 -91.000 HIS 344 0.900 2.332 35.062 5.455 -99.200 -91.000 TRP 350 1.040 -0.753 30.990 1.144 -99.200 -91.000 TRP6 350 1.020 -0.215 29.461 2.870 -99.200 -91.000 PHE 357 1.000 -6.970 30.628 13.026 -99.200 -91.000 PHE 362 1.000 0.551 27.221 8.133 -99.200 -91.000 HIS 371 0.900 12.233 32.177 -0.720 -99.200 -91.000 PHE 373 1.000 3.876 30.691 7.803 -99.200 -91.000 PHE 376 1.000 8.716 33.486 13.083 -99.200 -91.000 PHE 388 1.000 12.843 33.614 24.184 -99.200 -91.000 HIS 391 0.900 9.584 25.653 24.115 -99.200 -91.000 HIS 403 0.900 -4.188 24.915 33.968 -99.200 -91.000 PHE 404 1.000 -7.660 30.220 32.860 -99.200 -91.000 PHE 406 1.000 -9.226 31.369 27.152 -99.200 -91.000 HIS 409 0.900 -16.158 39.811 27.687 -99.200 -91.000 TYR 412 0.840 -11.589 42.809 19.345 -99.200 -91.000 PHE 427 1.000 -9.278 38.883 21.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smiA1 THR 1 HA -0.03 -0.06 0.12 -0.75 4.39 3.67 1smiA1 THR 1 HB -0.03 -0.27 0.19 -0.04 4.32 4.18 1smiA1 THR 1 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.18 1smiA1 ILE 2 H -0.04 0.06 0.10 -0.55 8.25 7.82 1smiA1 ILE 2 HA -0.12 0.19 0.87 -0.75 4.18 4.37 1smiA1 ILE 2 HB -0.03 -0.11 0.16 -0.04 1.89 1.87 1smiA1 ILE 2 HG12 -0.05 0.13 -0.06 -0.04 1.49 1.47 1smiA1 ILE 2 HG13 -0.05 0.01 -0.10 -0.04 1.21 1.03 1smiA1 ILE 2 HG23 -0.01 0.03 -0.06 -0.04 0.93 0.85 1smiA1 ILE 2 HD13 -0.01 -0.04 -0.05 -0.04 0.88 0.74 1smiA1 LYS 3 H -0.21 0.22 0.11 -0.55 8.42 7.98 1smiA1 LYS 3 HA -0.02 0.06 0.59 -0.75 4.32 4.20 1smiA1 LYS 3 HB2 -0.04 0.01 -0.17 -0.04 1.87 1.63 1smiA1 LYS 3 HB3 0.03 0.02 0.06 -0.04 1.79 1.86 1smiA1 LYS 3 HG2 -0.08 0.02 -0.11 -0.04 1.46 1.25 1smiA1 LYS 3 HG3 -0.25 0.03 0.01 -0.04 1.46 1.20 1smiA1 LYS 3 HD2 -0.16 -0.04 -0.03 -0.04 1.69 1.41 1smiA1 LYS 3 HD3 0.04 0.05 -0.01 -0.04 1.68 1.72 1smiA1 LYS 3 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1smiA1 LYS 3 HE3 -0.05 0.04 -0.02 -0.04 2.99 2.92 1smiA1 GLU 4 H 0.05 0.08 0.14 -0.55 8.60 8.32 1smiA1 GLU 4 HA 0.08 0.04 0.64 -0.75 4.29 4.30 1smiA1 MET 5 H 0.12 0.09 0.11 -0.55 8.47 8.25 1smiA1 MET 5 HA 0.16 0.14 0.63 -0.75 4.52 4.70 1smiA1 MET 5 HB2 0.03 -0.01 0.06 -0.04 2.15 2.20 1smiA1 MET 5 HB3 0.02 -0.06 0.06 -0.04 2.03 2.01 1smiA1 MET 5 HG2 -0.07 0.20 -0.16 -0.04 2.63 2.56 1smiA1 MET 5 HG3 -0.45 -0.01 -0.08 -0.04 2.56 1.98 1smiA1 MET 5 HE3 -0.26 0.00 -0.07 -0.04 2.10 1.72 1smiA1 PRO 6 HA 0.05 0.01 0.48 -0.51 4.44 4.47 1smiA1 PRO 6 HB2 0.11 0.05 0.10 -0.04 2.28 2.50 1smiA1 PRO 6 HB3 0.05 0.00 0.14 -0.04 2.02 2.17 1smiA1 PRO 6 HG2 0.08 0.15 0.19 -0.04 2.03 2.40 1smiA1 PRO 6 HG3 0.08 -0.01 0.14 -0.04 2.03 2.20 1smiA1 PRO 6 HD2 -0.01 0.09 0.21 -0.04 3.68 3.93 1smiA1 PRO 6 HD3 0.15 0.22 0.27 -0.04 3.65 4.25 1smiA1 GLN 7 H 0.03 0.30 0.21 -0.55 8.47 8.46 1smiA1 GLN 7 HA 0.15 0.19 0.75 -0.75 4.36 4.69 1smiA1 GLN 7 HB2 0.05 0.03 -0.16 -0.04 2.15 2.03 1smiA1 GLN 7 HB3 0.01 -0.07 0.01 -0.04 2.02 1.93 1smiA1 GLN 7 HG2 -0.03 0.28 -0.08 -0.04 2.40 2.53 1smiA1 GLN 7 HG3 0.06 0.26 0.11 -0.04 2.39 2.78 1smiA1 GLN 7 HE21 -0.05 -0.09 -0.07 -0.04 6.97 6.72 1smiA1 GLN 7 HE22 -0.10 0.02 -0.05 -0.04 7.69 7.52 1smiA1 PRO 8 HA -0.06 0.07 0.64 -0.51 4.44 4.58 1smiA1 PRO 8 HB2 -0.01 0.08 0.08 -0.04 2.28 2.38 1smiA1 PRO 8 HB3 -0.08 0.01 0.12 -0.04 2.02 2.02 1smiA1 PRO 8 HG2 -0.03 0.01 0.08 -0.04 2.03 2.04 1smiA1 PRO 8 HG3 0.10 0.01 0.05 -0.04 2.03 2.15 1smiA1 PRO 8 HD2 0.12 0.24 0.32 -0.04 3.68 4.32 1smiA1 PRO 8 HD3 0.18 0.10 0.13 -0.04 3.65 4.02 1smiA1 LYS 9 H -0.08 0.06 0.15 -0.55 8.42 7.99 1smiA1 LYS 9 HA -0.22 -0.00 0.32 -0.75 4.32 3.67 1smiA1 LYS 9 HB2 -0.28 -0.02 0.06 -0.04 1.87 1.59 1smiA1 LYS 9 HB3 -0.60 0.08 -0.00 -0.04 1.79 1.23 1smiA1 LYS 9 HG2 -0.14 0.00 0.06 -0.04 1.46 1.35 1smiA1 LYS 9 HG3 -0.09 -0.02 0.12 -0.04 1.46 1.43 1smiA1 LYS 9 HD2 0.01 -0.01 0.01 -0.04 1.69 1.67 1smiA1 LYS 9 HD3 -0.00 0.00 0.04 -0.04 1.68 1.68 1smiA1 LYS 9 HE2 0.06 -0.03 0.06 -0.04 2.99 3.04 1smiA1 LYS 9 HE3 0.36 0.01 -0.02 -0.04 2.99 3.30 1smiA1 THR 10 H -0.31 0.06 0.18 -0.55 8.28 7.66 1smiA1 THR 10 HA -0.26 0.35 0.63 -0.75 4.39 4.36 1smiA1 THR 10 HB -0.11 -0.05 0.01 -0.04 4.32 4.13 1smiA1 THR 10 HG23 -0.12 0.03 -0.10 -0.04 1.22 0.98 1smiA1 PHE 11 H 0.04 0.42 0.02 -0.55 8.34 8.27 1smiA1 PHE 11 HA -0.02 0.15 0.89 -0.75 4.62 4.89 1smiA1 PHE 11 HB2 -0.02 0.01 0.07 -0.04 3.15 3.17 1smiA1 PHE 11 HB3 -0.01 -0.05 0.06 -0.04 3.06 3.01 1smiA1 PHE 11 HD2 -0.03 0.09 -0.08 -0.04 7.28 7.22 1smiA1 PHE 11 HE2 -0.02 0.01 -0.10 -0.04 7.38 7.23 1smiA1 PHE 11 HZ -0.02 -0.03 -0.10 -0.04 7.32 7.14 1smiA1 GLY 12 H -0.00 0.20 -0.05 -0.55 8.43 8.02 1smiA1 GLY 12 HA2 0.01 0.08 0.31 -0.51 4.01 3.89 1smiA1 GLY 12 HA3 0.04 0.02 0.49 -0.51 4.01 4.05 1smiA1 GLU 13 H 0.03 0.14 0.22 -0.55 8.60 8.45 1smiA1 GLU 13 HA 0.02 0.08 0.41 -0.75 4.29 4.03 1smiA1 GLU 13 HB2 0.02 0.06 -0.05 -0.04 2.09 2.08 1smiA1 GLU 13 HB3 0.02 0.02 0.12 -0.04 1.99 2.10 1smiA1 GLU 13 HG2 0.02 0.04 0.08 -0.04 2.34 2.43 1smiA1 GLU 13 HG3 0.02 -0.10 0.21 -0.04 2.34 2.44 1smiA1 LEU 14 H 0.05 0.20 -0.09 -0.55 8.37 7.99 1smiA1 LEU 14 HA 0.04 0.04 0.47 -0.75 4.35 4.15 1smiA1 LEU 14 HB2 0.11 0.16 0.04 -0.04 1.64 1.90 1smiA1 LEU 14 HB3 0.04 -0.04 0.11 -0.04 1.64 1.71 1smiA1 LEU 14 HG 0.04 -0.08 0.13 -0.04 1.64 1.69 1smiA1 LEU 14 HD13 0.01 0.01 0.04 -0.04 0.93 0.94 1smiA1 LEU 14 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 1smiA1 LYS 15 H 0.04 0.34 -0.77 -0.55 8.42 7.48 1smiA1 ASN 16 H -0.18 0.67 0.38 -0.55 8.53 8.85 1smiA1 ASN 16 HA -0.04 0.26 0.75 -0.75 4.76 4.98 1smiA1 ASN 16 HB2 -1.35 0.09 0.18 -0.04 2.88 1.77 1smiA1 ASN 16 HB3 -0.94 -0.04 0.14 -0.04 2.79 1.90 1smiA1 ASN 16 HD21 -0.16 0.38 -0.30 -0.04 7.03 6.90 1smiA1 ASN 16 HD22 -0.17 0.31 -0.21 -0.04 7.74 7.63 1smiA1 LEU 17 H 0.02 0.37 0.05 -0.55 8.37 8.27 1smiA1 LEU 17 HA 0.24 0.00 0.28 -0.75 4.35 4.11 1smiA1 LEU 17 HB2 0.09 0.05 0.27 -0.04 1.64 2.01 1smiA1 LEU 17 HB3 0.06 0.00 0.11 -0.04 1.64 1.77 1smiA1 LEU 17 HG 0.06 -0.01 -0.04 -0.04 1.64 1.61 1smiA1 LEU 17 HD13 0.14 -0.04 0.06 -0.04 0.93 1.05 1smiA1 LEU 17 HD23 0.10 -0.00 -0.01 -0.04 0.89 0.93 1smiA1 PRO 18 HA -0.05 0.05 0.29 -0.51 4.44 4.22 1smiA1 PRO 18 HB2 -0.56 0.06 -0.13 -0.04 2.28 1.60 1smiA1 PRO 18 HB3 -0.30 -0.02 0.07 -0.04 2.02 1.73 1smiA1 PRO 18 HG2 -0.24 0.03 -0.05 -0.04 2.03 1.72 1smiA1 PRO 18 HG3 -0.08 -0.02 0.01 -0.04 2.03 1.90 1smiA1 PRO 18 HD2 0.22 0.20 -0.42 -0.04 3.68 3.65 1smiA1 PRO 18 HD3 0.08 0.17 -0.15 -0.04 3.65 3.71 1smiA1 LEU 19 H 0.13 0.47 -0.69 -0.55 8.37 7.74 1smiA1 LEU 19 HA 0.05 0.06 0.64 -0.75 4.35 4.34 1smiA1 LEU 19 HB2 0.27 0.28 0.07 -0.04 1.64 2.22 1smiA1 LEU 19 HB3 0.17 -0.09 0.08 -0.04 1.64 1.76 1smiA1 LEU 19 HG 0.40 0.03 -0.04 -0.04 1.64 1.98 1smiA1 LEU 19 HD13 0.11 -0.02 0.02 -0.04 0.93 1.01 1smiA1 LEU 19 HD23 0.18 -0.02 -0.05 -0.04 0.89 0.96 1smiA1 LEU 20 H 0.16 0.69 -0.16 -0.55 8.37 8.52 1smiA1 LEU 20 HA 0.04 0.13 0.74 -0.75 4.35 4.50 1smiA1 LEU 20 HB2 0.18 0.09 0.12 -0.04 1.64 1.98 1smiA1 LEU 20 HB3 0.03 -0.06 0.20 -0.04 1.64 1.77 1smiA1 LEU 20 HG -0.04 0.03 -0.19 -0.04 1.64 1.40 1smiA1 LEU 20 HD13 -0.25 -0.01 -0.07 -0.04 0.93 0.55 1smiA1 LEU 20 HD23 -0.11 -0.02 0.02 -0.04 0.89 0.73 1smiA1 ASN 21 H 0.01 0.24 -0.36 -0.55 8.53 7.88 1smiA1 ASN 21 HA 0.00 0.17 0.83 -0.75 4.76 5.01 1smiA1 ASN 21 HB2 -0.02 0.03 0.05 -0.04 2.88 2.91 1smiA1 ASN 21 HB3 -0.02 0.04 0.18 -0.04 2.79 2.94 1smiA1 ASN 21 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.85 1smiA1 ASN 21 HD22 -0.01 0.07 0.01 -0.04 7.74 7.76 1smiA1 THR 22 H -0.00 0.47 -0.01 -0.55 8.28 8.18 1smiA1 THR 22 HA -0.02 0.10 0.67 -0.75 4.39 4.39 1smiA1 THR 22 HB -0.01 0.21 -0.49 -0.04 4.32 3.99 1smiA1 THR 22 HG23 -0.01 -0.00 -0.44 -0.04 1.22 0.72 1smiA1 ASP 23 H -0.02 0.18 0.11 -0.55 8.40 8.12 1smiA1 ASP 23 HA -0.02 0.21 0.82 -0.75 4.63 4.89 1smiA1 ASP 23 HB2 -0.03 -0.00 0.04 -0.04 2.71 2.68 1smiA1 ASP 23 HB3 -0.02 0.04 0.21 -0.04 2.70 2.88 1smiA1 LYS 24 H -0.02 0.05 -0.26 -0.55 8.42 7.63 1smiA1 LYS 24 HA -0.02 0.23 0.90 -0.75 4.32 4.67 1smiA1 LYS 24 HB2 -0.03 0.01 0.16 -0.04 1.87 1.97 1smiA1 LYS 24 HB3 -0.03 -0.05 0.16 -0.04 1.79 1.83 1smiA1 LYS 24 HG2 -0.05 0.13 0.00 -0.04 1.46 1.50 1smiA1 LYS 24 HG3 -0.04 -0.12 -0.21 -0.04 1.46 1.05 1smiA1 LYS 24 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.60 1smiA1 LYS 24 HD3 -0.07 0.02 0.06 -0.04 1.68 1.65 1smiA1 LYS 24 HE2 -0.07 0.14 -0.05 -0.04 2.99 2.98 1smiA1 LYS 24 HE3 -0.05 -0.05 -0.04 -0.04 2.99 2.81 1smiA1 PRO 25 HA -0.04 0.11 0.32 -0.51 4.44 4.32 1smiA1 PRO 25 HB2 -0.05 0.03 -0.07 -0.04 2.28 2.15 1smiA1 PRO 25 HB3 -0.03 0.15 0.02 -0.04 2.02 2.12 1smiA1 PRO 25 HG2 -0.00 -0.05 -0.01 -0.04 2.03 1.93 1smiA1 PRO 25 HG3 -0.00 0.16 -0.04 -0.04 2.03 2.11 1smiA1 PRO 25 HD2 -0.01 0.16 -0.12 -0.04 3.68 3.67 1smiA1 PRO 25 HD3 -0.01 0.17 -0.48 -0.04 3.65 3.29 1smiA1 VAL 26 H -0.00 0.14 -0.19 -0.55 8.24 7.64 1smiA1 VAL 26 HA -0.04 0.10 0.36 -0.75 4.13 3.80 1smiA1 VAL 26 HB 0.05 -0.01 -0.00 -0.04 2.12 2.12 1smiA1 VAL 26 HG13 0.07 0.03 -0.17 -0.04 0.97 0.86 1smiA1 VAL 26 HG23 0.02 0.00 -0.08 -0.04 0.95 0.86 1smiA1 GLN 27 H 0.02 0.10 -0.24 -0.55 8.47 7.80 1smiA1 GLN 27 HA 0.11 0.10 0.39 -0.75 4.36 4.20 1smiA1 GLN 27 HB2 0.00 0.05 0.09 -0.04 2.15 2.25 1smiA1 GLN 27 HB3 0.04 0.04 0.02 -0.04 2.02 2.08 1smiA1 GLN 27 HG2 0.15 0.07 -0.02 -0.04 2.40 2.56 1smiA1 GLN 27 HG3 0.07 -0.10 -0.05 -0.04 2.39 2.27 1smiA1 GLN 27 HE21 -0.13 0.31 0.09 -0.04 6.97 7.20 1smiA1 GLN 27 HE22 -0.06 -0.13 -0.03 -0.04 7.69 7.44 1smiA1 ALA 28 H -0.02 0.34 -0.23 -0.55 8.40 7.95 1smiA1 ALA 28 HA -0.02 0.04 0.48 -0.75 4.34 4.09 1smiA1 ALA 28 HB3 -0.03 0.06 0.08 -0.04 1.41 1.48 1smiA1 LEU 29 H -0.09 0.54 -0.09 -0.55 8.37 8.17 1smiA1 LEU 29 HA -0.11 0.02 0.46 -0.75 4.35 3.95 1smiA1 LEU 29 HB2 -0.17 0.08 0.11 -0.04 1.64 1.62 1smiA1 LEU 29 HB3 -0.29 -0.05 -0.02 -0.04 1.64 1.24 1smiA1 LEU 29 HG -0.29 0.09 0.04 -0.04 1.64 1.44 1smiA1 LEU 29 HD13 -0.37 -0.03 -0.16 -0.04 0.93 0.33 1smiA1 LEU 29 HD23 -0.91 -0.01 -0.07 -0.04 0.89 -0.14 1smiA1 MET 30 H -0.01 0.41 -0.36 -0.55 8.47 7.96 1smiA1 MET 30 HA 0.01 0.01 0.39 -0.75 4.52 4.17 1smiA1 MET 30 HB2 0.05 0.15 0.13 -0.04 2.15 2.44 1smiA1 MET 30 HB3 0.01 -0.00 -0.05 -0.04 2.03 1.95 1smiA1 MET 30 HG2 -0.01 -0.06 -0.07 -0.04 2.63 2.44 1smiA1 MET 30 HG3 0.02 0.13 -0.02 -0.04 2.56 2.65 1smiA1 MET 30 HE3 -0.15 0.03 -0.11 -0.04 2.10 1.82 1smiA1 LYS 31 H -0.01 0.43 -0.11 -0.55 8.42 8.18 1smiA1 LYS 31 HA -0.02 0.04 0.65 -0.75 4.32 4.24 1smiA1 ILE 32 H -0.11 0.48 -0.08 -0.55 8.25 8.00 1smiA1 ILE 32 HA -0.20 0.01 0.55 -0.75 4.18 3.78 1smiA1 ILE 32 HB -0.43 0.09 0.12 -0.04 1.89 1.63 1smiA1 ILE 32 HG12 -0.11 -0.05 0.03 -0.04 1.49 1.32 1smiA1 ILE 32 HG13 -0.10 0.09 0.05 -0.04 1.21 1.21 1smiA1 ILE 32 HG23 -0.91 -0.01 -0.08 -0.04 0.93 -0.12 1smiA1 ILE 32 HD13 0.05 -0.00 -0.07 -0.04 0.88 0.81 1smiA1 ALA 33 H -0.07 0.57 -0.24 -0.55 8.40 8.11 1smiA1 ALA 33 HA 0.04 0.04 0.23 -0.75 4.34 3.89 1smiA1 ALA 33 HB3 0.15 0.01 0.02 -0.04 1.41 1.55 1smiA1 ASP 34 H -0.03 0.50 -0.18 -0.55 8.40 8.15 1smiA1 ASP 34 HA 0.00 -0.02 0.39 -0.75 4.63 4.25 1smiA1 ASP 34 HB2 -0.02 0.10 0.17 -0.04 2.71 2.91 1smiA1 ASP 34 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.58 1smiA1 GLU 35 H -0.06 0.41 -0.31 -0.55 8.60 8.08 1smiA1 GLU 35 HA -0.03 0.01 0.53 -0.75 4.29 4.05 1smiA1 GLU 35 HB2 -0.05 -0.04 0.11 -0.04 2.09 2.07 1smiA1 GLU 35 HB3 -0.10 0.14 0.20 -0.04 1.99 2.18 1smiA1 GLU 35 HG2 -0.04 0.02 -0.24 -0.04 2.34 2.03 1smiA1 GLU 35 HG3 -0.03 -0.06 0.03 -0.04 2.34 2.23 1smiA1 LEU 36 H -0.09 0.51 -0.00 -0.55 8.37 8.24 1smiA1 LEU 36 HA -0.01 0.11 0.63 -0.75 4.35 4.33 1smiA1 LEU 36 HB2 -0.15 0.08 -0.09 -0.04 1.64 1.45 1smiA1 LEU 36 HB3 0.01 -0.05 -0.03 -0.04 1.64 1.54 1smiA1 LEU 36 HG -0.16 0.01 -0.08 -0.04 1.64 1.38 1smiA1 LEU 36 HD13 -0.18 -0.04 -0.22 -0.04 0.93 0.45 1smiA1 LEU 36 HD23 -0.03 0.00 -0.11 -0.04 0.89 0.71 1smiA1 GLY 37 H 0.02 0.65 0.03 -0.55 8.43 8.59 1smiA1 GLY 37 HA2 0.04 0.06 0.24 -0.51 4.01 3.85 1smiA1 GLY 37 HA3 0.05 0.02 0.59 -0.51 4.01 4.17 1smiA1 GLU 38 H 0.06 0.16 0.18 -0.55 8.60 8.45 1smiA1 GLU 38 HA 0.05 0.02 0.16 -0.75 4.29 3.76 1smiA1 GLU 38 HB2 0.03 -0.22 0.16 -0.04 2.09 2.01 1smiA1 GLU 38 HB3 0.04 0.03 0.13 -0.04 1.99 2.15 1smiA1 GLU 38 HG2 0.07 0.08 0.12 -0.04 2.34 2.56 1smiA1 GLU 38 HG3 0.05 0.10 -0.10 -0.04 2.34 2.35 1smiA1 ILE 39 H 0.06 0.26 -0.22 -0.55 8.25 7.80 1smiA1 ILE 39 HA -0.07 0.39 0.71 -0.75 4.18 4.45 1smiA1 ILE 39 HB -0.15 -0.08 -0.10 -0.04 1.89 1.52 1smiA1 ILE 39 HG12 -0.33 0.00 -0.28 -0.04 1.49 0.84 1smiA1 ILE 39 HG13 -0.23 0.08 -0.11 -0.04 1.21 0.91 1smiA1 ILE 39 HG23 -0.41 -0.01 -0.05 -0.04 0.93 0.42 1smiA1 ILE 39 HD13 -0.39 -0.02 -0.12 -0.04 0.88 0.31 1smiA1 PHE 40 H -0.21 0.47 0.22 -0.55 8.34 8.27 1smiA1 PHE 40 HA -0.03 0.27 0.47 -0.75 4.62 4.58 1smiA1 PHE 40 HB2 0.05 0.05 -0.12 -0.04 3.15 3.09 1smiA1 PHE 40 HB3 0.02 0.05 -0.24 -0.04 3.06 2.85 1smiA1 PHE 40 HD2 0.12 0.18 -0.31 -0.04 7.28 7.23 1smiA1 PHE 40 HE2 0.04 -0.00 -0.14 -0.04 7.38 7.24 1smiA1 PHE 40 HZ -0.39 -0.04 -0.05 -0.04 7.32 6.80 1smiA1 LYS 41 H 0.15 0.66 0.30 -0.55 8.42 8.98 1smiA1 LYS 41 HA 0.01 0.14 0.96 -0.75 4.32 4.68 1smiA1 LYS 41 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 1smiA1 LYS 41 HB3 0.06 0.03 0.09 -0.04 1.79 1.94 1smiA1 LYS 41 HG2 0.05 -0.02 -0.07 -0.04 1.46 1.38 1smiA1 LYS 41 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 1smiA1 LYS 41 HD2 0.02 0.02 -0.07 -0.04 1.69 1.63 1smiA1 LYS 41 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.52 1smiA1 LYS 41 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1smiA1 LYS 41 HE3 0.01 0.02 -0.03 -0.04 2.99 2.96 1smiA1 PHE 42 H 0.18 0.73 0.42 -0.55 8.34 9.12 1smiA1 PHE 42 HA 0.18 0.15 0.88 -0.75 4.62 5.08 1smiA1 PHE 42 HB2 0.41 0.02 -0.20 -0.04 3.15 3.34 1smiA1 PHE 42 HB3 0.32 -0.09 0.04 -0.04 3.06 3.29 1smiA1 PHE 42 HD2 0.27 -0.01 -0.25 -0.04 7.28 7.24 1smiA1 PHE 42 HE2 0.09 0.01 -0.17 -0.04 7.38 7.26 1smiA1 PHE 42 HZ 0.08 0.05 -0.23 -0.04 7.32 7.17 1smiA1 GLU 43 H -0.36 0.21 0.20 -0.55 8.60 8.11 1smiA1 GLU 43 HA 0.07 0.31 1.21 -0.75 4.29 5.13 1smiA1 GLU 43 HB2 -0.08 -0.09 0.10 -0.04 2.09 1.97 1smiA1 GLU 43 HB3 -0.01 0.08 -0.02 -0.04 1.99 2.00 1smiA1 GLU 43 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 1smiA1 GLU 43 HG3 -0.00 -0.05 -0.21 -0.04 2.34 2.04 1smiA1 ALA 44 H 0.10 0.75 0.37 -0.55 8.40 9.06 1smiA1 ALA 44 HA 0.06 0.09 0.76 -0.75 4.34 4.50 1smiA1 ALA 44 HB3 0.18 0.02 0.01 -0.04 1.41 1.59 1smiA1 PRO 45 HA 0.03 -0.03 0.44 -0.51 4.44 4.37 1smiA1 PRO 45 HB2 0.04 0.10 0.16 -0.04 2.28 2.54 1smiA1 PRO 45 HB3 0.03 -0.02 0.11 -0.04 2.02 2.10 1smiA1 PRO 45 HG2 0.04 -0.03 0.11 -0.04 2.03 2.11 1smiA1 PRO 45 HG3 0.03 0.18 0.12 -0.04 2.03 2.32 1smiA1 PRO 45 HD2 0.07 0.13 0.21 -0.04 3.68 4.05 1smiA1 PRO 45 HD3 0.05 0.25 0.17 -0.04 3.65 4.07 1smiA1 GLY 46 H 0.02 0.07 0.23 -0.55 8.43 8.20 1smiA1 GLY 46 HA2 0.02 -0.06 0.39 -0.51 4.01 3.86 1smiA1 GLY 46 HA3 0.03 0.13 0.47 -0.51 4.01 4.13 1smiA1 ARG 47 H 0.04 0.69 -0.09 -0.55 8.46 8.55 1smiA1 ARG 47 HA 0.03 0.10 0.88 -0.75 4.34 4.59 1smiA1 ARG 47 HB2 0.04 -0.06 0.00 -0.04 1.90 1.84 1smiA1 ARG 47 HB3 0.03 0.07 -0.12 -0.04 1.80 1.73 1smiA1 ARG 47 HG2 0.06 0.17 -0.19 -0.04 1.67 1.67 1smiA1 ARG 47 HG3 0.09 -0.08 -0.11 -0.04 1.67 1.53 1smiA1 ARG 47 HD2 0.03 -0.11 -0.05 -0.04 3.22 3.06 1smiA1 ARG 47 HD3 0.05 0.03 -0.06 -0.04 3.22 3.19 1smiA1 VAL 48 H 0.03 0.27 0.24 -0.55 8.24 8.22 1smiA1 VAL 48 HA 0.08 0.30 1.10 -0.75 4.13 4.85 1smiA1 VAL 48 HB 0.03 0.02 -0.07 -0.04 2.12 2.06 1smiA1 VAL 48 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.92 1smiA1 VAL 48 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.79 1smiA1 THR 49 H 0.07 0.71 0.45 -0.55 8.28 8.97 1smiA1 THR 49 HA -0.11 0.21 0.78 -0.75 4.39 4.52 1smiA1 THR 49 HB -0.24 -0.01 0.04 -0.04 4.32 4.06 1smiA1 THR 49 HG23 -0.01 0.03 -0.28 -0.04 1.22 0.92 1smiA1 ARG 50 H -0.28 0.35 0.22 -0.55 8.46 8.19 1smiA1 ARG 50 HA -0.20 0.27 1.14 -0.75 4.34 4.81 1smiA1 ARG 50 HB2 -0.18 0.03 0.21 -0.04 1.90 1.92 1smiA1 ARG 50 HB3 -0.20 0.01 -0.05 -0.04 1.80 1.52 1smiA1 ARG 50 HG2 -0.09 0.01 -0.09 -0.04 1.67 1.46 1smiA1 ARG 50 HG3 -0.08 -0.07 -0.42 -0.04 1.67 1.06 1smiA1 ARG 50 HD2 -0.06 0.06 -0.10 -0.04 3.22 3.08 1smiA1 ARG 50 HD3 -0.07 0.01 -0.09 -0.04 3.22 3.03 1smiA1 TYR 51 H -0.44 0.74 0.31 -0.55 8.29 8.35 1smiA1 TYR 51 HA -0.33 0.18 0.84 -0.75 4.56 4.49 1smiA1 TYR 51 HB2 -1.73 0.05 0.11 -0.04 3.06 1.45 1smiA1 TYR 51 HB3 -0.48 0.03 -0.07 -0.04 2.98 2.42 1smiA1 TYR 51 HD2 -0.36 0.07 -0.14 -0.04 7.15 6.68 1smiA1 TYR 51 HE2 -0.19 -0.01 -0.14 -0.04 6.85 6.47 1smiA1 LEU 52 H -0.18 0.66 0.48 -0.55 8.37 8.79 1smiA1 LEU 52 HA -0.11 0.32 0.93 -0.75 4.35 4.74 1smiA1 LEU 52 HB2 -0.19 -0.04 0.07 -0.04 1.64 1.44 1smiA1 LEU 52 HB3 -0.13 -0.09 -0.02 -0.04 1.64 1.36 1smiA1 LEU 52 HG -0.23 0.07 -0.07 -0.04 1.64 1.36 1smiA1 LEU 52 HD13 -0.24 -0.02 -0.20 -0.04 0.93 0.44 1smiA1 LEU 52 HD23 -0.16 0.01 -0.11 -0.04 0.89 0.58 1smiA1 SER 53 H -0.03 0.35 0.39 -0.55 8.46 8.63 1smiA1 SER 53 HA -0.03 0.16 0.83 -0.75 4.49 4.70 1smiA1 SER 53 HB2 0.04 0.00 -0.10 -0.04 3.95 3.85 1smiA1 SER 53 HB3 0.02 0.01 -0.11 -0.04 3.93 3.82 1smiA1 SER 54 H -0.00 0.06 0.25 -0.55 8.46 8.22 1smiA1 SER 54 HA 0.05 0.35 1.11 -0.75 4.49 5.25 1smiA1 SER 54 HB2 0.04 -0.10 0.12 -0.04 3.95 3.97 1smiA1 SER 54 HB3 0.04 0.11 0.12 -0.04 3.93 4.15 1smiA1 GLN 55 H 0.07 0.23 0.21 -0.55 8.47 8.44 1smiA1 GLN 55 HA 0.08 0.19 0.36 -0.75 4.36 4.24 1smiA1 GLN 55 HB2 0.11 0.14 0.16 -0.04 2.15 2.52 1smiA1 GLN 55 HB3 0.05 -0.07 0.10 -0.04 2.02 2.05 1smiA1 GLN 55 HG2 0.12 0.11 -0.23 -0.04 2.40 2.36 1smiA1 GLN 55 HG3 0.07 0.02 -0.18 -0.04 2.39 2.26 1smiA1 GLN 55 HE21 0.03 -0.07 -0.08 -0.04 6.97 6.80 1smiA1 GLN 55 HE22 0.05 0.27 -0.16 -0.04 7.69 7.80 1smiA1 ARG 56 H 0.03 0.05 -0.20 -0.55 8.46 7.79 1smiA1 ARG 56 HA 0.03 0.12 0.26 -0.75 4.34 4.00 1smiA1 ARG 56 HB2 0.03 0.06 0.06 -0.04 1.90 2.00 1smiA1 ARG 56 HB3 0.02 0.02 0.07 -0.04 1.80 1.87 1smiA1 ARG 56 HG2 0.03 -0.04 0.04 -0.04 1.67 1.67 1smiA1 ARG 56 HG3 0.03 -0.02 -0.06 -0.04 1.67 1.59 1smiA1 ARG 56 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 1smiA1 ARG 56 HD3 0.03 0.03 -0.00 -0.04 3.22 3.23 1smiA1 LEU 57 H 0.01 0.06 -0.21 -0.55 8.37 7.68 1smiA1 LEU 57 HA -0.00 0.08 0.53 -0.75 4.35 4.21 1smiA1 LEU 57 HB2 -0.03 0.00 0.12 -0.04 1.64 1.69 1smiA1 LEU 57 HB3 -0.06 0.02 0.02 -0.04 1.64 1.59 1smiA1 LEU 57 HG 0.04 -0.07 -0.03 -0.04 1.64 1.55 1smiA1 LEU 57 HD13 0.02 0.04 -0.11 -0.04 0.93 0.84 1smiA1 LEU 57 HD23 0.09 0.02 -0.12 -0.04 0.89 0.83 1smiA1 ILE 58 H -0.03 0.58 -0.15 -0.55 8.25 8.10 1smiA1 ILE 58 HA -0.14 -0.02 0.18 -0.75 4.18 3.45 1smiA1 ILE 58 HB -0.00 0.12 -0.02 -0.04 1.89 1.94 1smiA1 ILE 58 HG12 -0.16 -0.04 -0.14 -0.04 1.49 1.10 1smiA1 ILE 58 HG13 -0.10 -0.14 -0.17 -0.04 1.21 0.76 1smiA1 ILE 58 HG23 -0.01 0.00 -0.22 -0.04 0.93 0.67 1smiA1 ILE 58 HD13 -0.07 0.04 -0.46 -0.04 0.88 0.36 1smiA1 LYS 59 H -0.01 0.61 -0.15 -0.55 8.42 8.31 1smiA1 LYS 59 HA -0.32 0.01 0.40 -0.75 4.32 3.67 1smiA1 GLU 60 H -0.03 0.31 -0.25 -0.55 8.60 8.09 1smiA1 GLU 60 HA 0.03 0.04 0.56 -0.75 4.29 4.16 1smiA1 GLU 60 HB2 -0.01 0.14 0.20 -0.04 2.09 2.38 1smiA1 GLU 60 HB3 0.04 -0.02 -0.04 -0.04 1.99 1.93 1smiA1 GLU 60 HG2 0.07 0.01 0.08 -0.04 2.34 2.46 1smiA1 GLU 60 HG3 0.04 0.06 0.06 -0.04 2.34 2.46 1smiA1 ALA 61 H -0.19 0.48 -0.10 -0.55 8.40 8.04 1smiA1 ALA 61 HA -1.00 0.02 0.36 -0.75 4.34 2.97 1smiA1 ALA 61 HB3 -0.40 -0.00 -0.03 -0.04 1.41 0.94 1smiA1 CYS 62 H -0.19 0.40 -0.56 -0.55 8.50 7.60 1smiA1 CYS 62 HA -0.05 0.04 0.42 -0.75 4.58 4.23 1smiA1 CYS 62 HB2 -0.61 0.17 0.09 -0.04 2.97 2.58 1smiA1 CYS 62 HB3 -0.34 -0.14 0.09 -0.04 2.97 2.53 1smiA1 ASP 63 H 0.05 0.45 -0.72 -0.55 8.40 7.63 1smiA1 ASP 63 HA 0.05 -0.01 0.53 -0.75 4.63 4.44 1smiA1 ASP 63 HB2 0.07 0.05 0.17 -0.04 2.71 2.96 1smiA1 ASP 63 HB3 0.20 0.22 0.27 -0.04 2.70 3.35 1smiA1 GLU 64 H 0.03 0.21 0.24 -0.55 8.60 8.53 1smiA1 GLU 64 HA 0.01 0.42 0.31 -0.75 4.29 4.28 1smiA1 GLU 64 HB2 0.00 -0.03 0.08 -0.04 2.09 2.10 1smiA1 GLU 64 HB3 -0.03 -0.01 0.18 -0.04 1.99 2.09 1smiA1 GLU 64 HG2 -0.03 0.06 0.05 -0.04 2.34 2.38 1smiA1 GLU 64 HG3 0.01 0.16 0.13 -0.04 2.34 2.60 1smiA1 SER 65 H 0.00 0.05 -0.46 -0.55 8.46 7.51 1smiA1 SER 65 HA -0.03 0.12 0.56 -0.75 4.49 4.38 1smiA1 SER 65 HB2 -0.02 0.02 0.09 -0.04 3.95 3.99 1smiA1 SER 65 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.89 1smiA1 ARG 66 H -0.06 0.39 -0.20 -0.55 8.46 8.03 1smiA1 ARG 66 HA -0.30 0.13 0.81 -0.75 4.34 4.22 1smiA1 ARG 66 HB2 -0.10 0.23 0.12 -0.04 1.90 2.11 1smiA1 ARG 66 HB3 -0.92 -0.04 -0.03 -0.04 1.80 0.77 1smiA1 ARG 66 HG2 -0.20 0.01 -0.05 -0.04 1.67 1.39 1smiA1 ARG 66 HG3 -0.10 -0.11 -0.26 -0.04 1.67 1.17 1smiA1 ARG 66 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1smiA1 ARG 66 HD3 0.07 0.08 0.03 -0.04 3.22 3.36 1smiA1 PHE 67 H -0.01 0.33 0.15 -0.55 8.34 8.26 1smiA1 PHE 67 HA -0.24 0.19 1.07 -0.75 4.62 4.89 1smiA1 PHE 67 HB2 -0.10 0.21 0.01 -0.04 3.15 3.22 1smiA1 PHE 67 HB3 -0.13 -0.04 -0.06 -0.04 3.06 2.79 1smiA1 PHE 67 HD2 -0.07 0.07 -0.23 -0.04 7.28 7.01 1smiA1 PHE 67 HE2 -0.03 -0.00 -0.16 -0.04 7.38 7.15 1smiA1 PHE 67 HZ -0.02 -0.06 -0.19 -0.04 7.32 7.02 1smiA1 ASP 68 H -0.53 0.40 0.25 -0.55 8.40 7.97 1smiA1 ASP 68 HA -0.12 0.20 0.98 -0.75 4.63 4.95 1smiA1 ASP 68 HB2 -0.18 0.05 -0.05 -0.04 2.71 2.49 1smiA1 ASP 68 HB3 -0.41 0.02 0.02 -0.04 2.70 2.28 1smiA1 LYS 69 H -0.12 0.07 0.18 -0.55 8.42 8.00 1smiA1 LYS 69 HA -0.03 0.20 0.65 -0.75 4.32 4.39 1smiA1 LYS 69 HB2 -0.22 0.02 0.19 -0.04 1.87 1.81 1smiA1 LYS 69 HB3 -0.24 -0.12 0.20 -0.04 1.79 1.59 1smiA1 LYS 69 HG2 -0.30 -0.10 -0.30 -0.04 1.46 0.72 1smiA1 LYS 69 HG3 -0.19 0.19 0.03 -0.04 1.46 1.45 1smiA1 LYS 69 HD2 -0.34 -0.02 0.09 -0.04 1.69 1.38 1smiA1 LYS 69 HD3 -0.42 -0.00 0.05 -0.04 1.68 1.27 1smiA1 LYS 69 HE2 -0.41 0.03 -0.05 -0.04 2.99 2.52 1smiA1 LYS 69 HE3 -0.32 -0.03 0.05 -0.04 2.99 2.65 1smiA1 ASN 70 H 0.05 0.60 0.11 -0.55 8.53 8.74 1smiA1 ASN 70 HA 0.20 0.09 0.68 -0.75 4.76 4.98 1smiA1 ASN 70 HB2 0.35 0.02 -0.48 -0.04 2.88 2.72 1smiA1 ASN 70 HB3 0.06 -0.12 -0.42 -0.04 2.79 2.26 1smiA1 ASN 70 HD21 0.02 0.03 -0.19 -0.04 7.03 6.85 1smiA1 ASN 70 HD22 -0.01 -0.13 -0.27 -0.04 7.74 7.29 1smiA1 LEU 71 H -1.08 0.17 -0.01 -0.55 8.37 6.91 1smiA1 LEU 71 HA -0.37 0.12 0.80 -0.75 4.35 4.15 1smiA1 LEU 71 HB2 -0.67 -0.03 0.09 -0.04 1.64 0.99 1smiA1 LEU 71 HB3 -0.42 -0.01 -0.11 -0.04 1.64 1.06 1smiA1 LEU 71 HG -2.46 -0.09 -0.13 -0.04 1.64 -1.07 1smiA1 LEU 71 HD13 -0.58 0.03 -0.11 -0.04 0.93 0.23 1smiA1 LEU 71 HD23 -0.63 0.02 -0.38 -0.04 0.89 -0.14 1smiA1 SER 72 H -0.14 0.19 -0.04 -0.55 8.46 7.93 1smiA1 SER 72 HA -0.08 0.17 0.43 -0.75 4.49 4.26 1smiA1 SER 72 HB2 -0.05 -0.00 0.08 -0.04 3.95 3.94 1smiA1 SER 72 HB3 -0.06 0.10 0.04 -0.04 3.93 3.97 1smiA1 GLN 73 H -0.08 0.22 0.11 -0.55 8.47 8.17 1smiA1 GLN 73 HA -0.35 0.11 0.37 -0.75 4.36 3.74 1smiA1 GLN 73 HB2 -0.02 -0.03 0.10 -0.04 2.15 2.16 1smiA1 GLN 73 HB3 -0.30 0.09 -0.02 -0.04 2.02 1.75 1smiA1 GLN 73 HG2 -0.05 -0.03 0.06 -0.04 2.40 2.34 1smiA1 GLN 73 HG3 -0.02 0.13 0.02 -0.04 2.39 2.48 1smiA1 GLN 73 HE21 -0.09 0.02 -0.01 -0.04 6.97 6.85 1smiA1 GLN 73 HE22 -0.06 -0.01 0.01 -0.04 7.69 7.58 1smiA1 ALA 74 H -0.01 0.04 -0.30 -0.55 8.40 7.58 1smiA1 ALA 74 HA 0.28 0.18 0.30 -0.75 4.34 4.35 1smiA1 ALA 74 HB3 0.08 0.02 -0.05 -0.04 1.41 1.42 1smiA1 LEU 75 H -0.05 0.06 -0.25 -0.55 8.37 7.58 1smiA1 LEU 75 HA -0.04 0.09 0.58 -0.75 4.35 4.23 1smiA1 LEU 75 HB2 -0.16 -0.03 0.04 -0.04 1.64 1.45 1smiA1 LEU 75 HB3 -0.11 0.07 0.04 -0.04 1.64 1.60 1smiA1 LEU 75 HG -0.03 -0.17 0.10 -0.04 1.64 1.50 1smiA1 LEU 75 HD13 -0.03 0.05 0.09 -0.04 0.93 1.00 1smiA1 LEU 75 HD23 0.14 -0.01 -0.06 -0.04 0.89 0.93 1smiA1 LYS 76 H -0.18 0.62 -0.25 -0.55 8.42 8.05 1smiA1 LYS 76 HA -0.13 0.04 0.53 -0.75 4.32 4.00 1smiA1 LYS 76 HB2 -0.36 0.11 0.17 -0.04 1.87 1.74 1smiA1 LYS 76 HB3 -0.19 -0.03 -0.01 -0.04 1.79 1.52 1smiA1 LYS 76 HG2 -0.03 -0.05 -0.00 -0.04 1.46 1.33 1smiA1 LYS 76 HG3 -0.14 0.11 -0.15 -0.04 1.46 1.24 1smiA1 LYS 76 HD2 -0.17 -0.03 -0.05 -0.04 1.69 1.39 1smiA1 LYS 76 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.53 1smiA1 LYS 76 HE2 0.18 -0.03 -0.01 -0.04 2.99 3.10 1smiA1 LYS 76 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 1smiA1 PHE 77 H -0.31 0.77 0.05 -0.55 8.34 8.29 1smiA1 PHE 77 HA 0.06 -0.02 0.37 -0.75 4.62 4.28 1smiA1 PHE 77 HB2 0.02 0.11 0.17 -0.04 3.15 3.41 1smiA1 PHE 77 HB3 0.04 -0.07 0.11 -0.04 3.06 3.09 1smiA1 PHE 77 HD2 -0.01 -0.03 -0.05 -0.04 7.28 7.15 1smiA1 PHE 77 HE2 -0.01 -0.02 -0.11 -0.04 7.38 7.19 1smiA1 PHE 77 HZ -0.01 0.08 -0.07 -0.04 7.32 7.28 1smiA1 VAL 78 H 0.01 0.19 -0.63 -0.55 8.24 7.26 1smiA1 VAL 78 HA -0.44 0.04 0.44 -0.75 4.13 3.42 1smiA1 VAL 78 HB -0.17 0.07 0.10 -0.04 2.12 2.07 1smiA1 VAL 78 HG13 -0.56 -0.04 -0.05 -0.04 0.97 0.27 1smiA1 VAL 78 HG23 0.02 0.12 0.03 -0.04 0.95 1.07 1smiA1 ARG 79 H -0.14 0.59 -0.07 -0.55 8.46 8.28 1smiA1 ARG 79 HA -0.24 -0.03 0.48 -0.75 4.34 3.80 1smiA1 ARG 79 HB2 -0.15 0.13 0.23 -0.04 1.90 2.07 1smiA1 ARG 79 HB3 -0.08 0.05 0.12 -0.04 1.80 1.85 1smiA1 ARG 79 HG2 -0.12 -0.16 -0.04 -0.04 1.67 1.31 1smiA1 ARG 79 HG3 -0.17 0.31 0.09 -0.04 1.67 1.87 1smiA1 ARG 79 HD2 -0.11 0.17 0.06 -0.04 3.22 3.30 1smiA1 ARG 79 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.15 1smiA1 ASP 80 H -0.03 0.37 -0.33 -0.55 8.40 7.85 1smiA1 ASP 80 HA 0.07 -0.01 0.39 -0.75 4.63 4.33 1smiA1 ASP 80 HB2 0.28 0.11 0.12 -0.04 2.71 3.18 1smiA1 ASP 80 HB3 0.22 -0.06 0.04 -0.04 2.70 2.85 1smiA1 PHE 81 H -0.41 0.30 -0.23 -0.55 8.34 7.45 1smiA1 PHE 81 HA 0.08 0.22 1.02 -0.75 4.62 5.18 1smiA1 PHE 81 HB2 -0.02 -0.03 0.07 -0.04 3.15 3.12 1smiA1 PHE 81 HB3 -0.08 -0.04 0.02 -0.04 3.06 2.92 1smiA1 PHE 81 HD2 -0.10 -0.04 -0.04 -0.04 7.28 7.05 1smiA1 PHE 81 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 1smiA1 PHE 81 HZ 0.03 0.01 -0.12 -0.04 7.32 7.20 1smiA1 ALA 82 H -0.32 0.40 0.08 -0.55 8.40 8.01 1smiA1 ALA 82 HA 0.15 0.21 1.01 -0.75 4.34 4.95 1smiA1 ALA 82 HB3 -0.07 -0.01 0.02 -0.04 1.41 1.30 1smiA1 GLY 83 H -0.39 0.53 -0.03 -0.55 8.43 7.99 1smiA1 GLY 83 HA2 -0.58 0.16 0.31 -0.51 4.01 3.39 1smiA1 GLY 83 HA3 -2.21 -0.08 0.24 -0.51 4.01 1.45 1smiA1 ASP 84 H -0.36 0.08 0.06 -0.55 8.40 7.63 1smiA1 ASP 84 HA -0.04 0.25 0.62 -0.75 4.63 4.70 1smiA1 ASP 84 HB2 0.09 -0.07 0.13 -0.04 2.71 2.81 1smiA1 ASP 84 HB3 0.03 0.02 0.02 -0.04 2.70 2.72 1smiA1 GLY 85 H -0.07 0.52 -0.36 -0.55 8.43 7.98 1smiA1 GLY 85 HA2 0.15 0.11 0.62 -0.51 4.01 4.38 1smiA1 GLY 85 HA3 0.12 0.10 0.14 -0.51 4.01 3.86 1smiA1 LEU 86 H 0.14 0.13 0.05 -0.55 8.37 8.15 1smiA1 LEU 86 HA 0.31 0.10 0.11 -0.75 4.35 4.11 1smiA1 LEU 86 HB2 0.06 -0.07 0.07 -0.04 1.64 1.67 1smiA1 LEU 86 HB3 0.20 0.06 -0.05 -0.04 1.64 1.82 1smiA1 LEU 86 HG 0.20 -0.05 0.03 -0.04 1.64 1.78 1smiA1 LEU 86 HD13 0.32 0.02 -0.08 -0.04 0.93 1.15 1smiA1 LEU 86 HD23 0.06 0.00 -0.06 -0.04 0.89 0.85 1smiA1 PHE 87 H 0.11 0.01 -0.27 -0.55 8.34 7.64 1smiA1 PHE 87 HA -0.07 0.15 0.33 -0.75 4.62 4.27 1smiA1 PHE 87 HB2 -0.14 -0.07 0.04 -0.04 3.15 2.93 1smiA1 PHE 87 HB3 -0.12 0.01 -0.05 -0.04 3.06 2.86 1smiA1 PHE 87 HD2 -0.12 -0.02 -0.13 -0.04 7.28 6.97 1smiA1 PHE 87 HE2 -0.06 -0.03 0.01 -0.04 7.38 7.25 1smiA1 PHE 87 HZ -0.04 0.02 0.02 -0.04 7.32 7.28 1smiA1 THR 88 H 0.03 0.12 -0.22 -0.55 8.28 7.66 1smiA1 THR 88 HA -0.14 0.19 0.88 -0.75 4.39 4.57 1smiA1 THR 88 HB -0.17 -0.01 0.16 -0.04 4.32 4.25 1smiA1 THR 88 HG23 -0.07 -0.05 -0.19 -0.04 1.22 0.87 1smiA1 SER 89 H -0.06 0.24 -0.39 -0.55 8.46 7.70 1smiA1 SER 89 HA -0.09 0.08 0.87 -0.75 4.49 4.61 1smiA1 SER 89 HB2 0.14 -0.09 -0.01 -0.04 3.95 3.96 1smiA1 SER 89 HB3 0.07 -0.08 -0.10 -0.04 3.93 3.78 1smiA1 TRP 90 H 0.15 0.05 0.12 -0.55 7.97 7.74 1smiA1 TRP 90 HA -0.22 0.21 0.58 -0.75 4.62 4.43 1smiA1 TRP 90 HB2 -0.66 -0.12 0.06 -0.04 3.23 2.47 1smiA1 TRP 90 HB3 -0.67 -0.01 0.09 -0.04 3.23 2.59 1smiA1 TRP 90 HD1 -0.11 -0.05 0.06 -0.04 7.22 7.08 1smiA1 TRP 90 HE1 -0.07 0.03 -0.00 -0.04 10.20 10.12 1smiA1 TRP 90 HE3 -0.03 0.08 0.06 -0.04 7.59 7.66 1smiA1 TRP 90 HZ2 -0.09 0.04 0.01 -0.04 7.44 7.36 1smiA1 TRP 90 HZ3 -0.25 0.06 0.06 -0.04 7.13 6.96 1smiA1 TRP 90 HH2 -0.14 0.09 0.04 -0.04 7.19 7.13 1smiA1 THR 91 H -0.05 0.21 0.15 -0.55 8.28 8.05 1smiA1 THR 91 HA -0.39 0.11 0.34 -0.75 4.39 3.69 1smiA1 THR 91 HB -0.03 -0.04 0.12 -0.04 4.32 4.33 1smiA1 THR 91 HG23 -0.32 0.01 -0.04 -0.04 1.22 0.83 1smiA1 HIS 92 H -0.06 0.03 -0.18 -0.55 8.41 7.66 1smiA1 HIS 92 HA 0.14 0.17 0.62 -0.75 4.63 4.81 1smiA1 HIS 92 HB2 0.05 0.01 0.08 -0.04 3.26 3.36 1smiA1 HIS 92 HB3 0.07 0.03 0.05 -0.04 3.20 3.31 1smiA1 HIS 92 HD2 0.14 0.03 0.01 -0.04 6.97 7.10 1smiA1 HIS 92 HE1 -0.49 0.01 -0.04 -0.04 7.75 7.19 1smiA1 GLU 93 H 0.01 0.30 -0.36 -0.55 8.60 7.99 1smiA1 GLU 93 HA 0.16 0.07 0.66 -0.75 4.29 4.43 1smiA1 GLU 93 HB2 0.17 0.16 0.14 -0.04 2.09 2.52 1smiA1 GLU 93 HB3 0.14 -0.10 0.08 -0.04 1.99 2.07 1smiA1 GLU 93 HG2 0.14 0.04 0.06 -0.04 2.34 2.54 1smiA1 GLU 93 HG3 0.09 -0.05 0.06 -0.04 2.34 2.40 1smiA1 LYS 94 H 0.12 0.16 0.17 -0.55 8.42 8.32 1smiA1 LYS 94 HA 0.12 0.11 0.40 -0.75 4.32 4.20 1smiA1 ASN 95 H 0.12 0.06 -0.21 -0.55 8.53 7.96 1smiA1 ASN 95 HA 0.07 0.07 0.44 -0.75 4.76 4.59 1smiA1 ASN 95 HB2 0.12 0.03 0.05 -0.04 2.88 3.04 1smiA1 ASN 95 HB3 0.11 0.09 0.05 -0.04 2.79 3.00 1smiA1 ASN 95 HD21 0.10 -0.04 0.02 -0.04 7.03 7.07 1smiA1 ASN 95 HD22 0.12 0.03 0.03 -0.04 7.74 7.88 1smiA1 TRP 96 H 0.25 0.28 -0.35 -0.55 7.97 7.61 1smiA1 TRP 96 HA 0.05 0.06 0.46 -0.75 4.62 4.44 1smiA1 TRP 96 HB2 0.00 0.02 -0.10 -0.04 3.23 3.11 1smiA1 TRP 96 HB3 0.02 0.17 0.11 -0.04 3.23 3.49 1smiA1 TRP 96 HD1 -0.02 0.02 -0.02 -0.04 7.22 7.16 1smiA1 TRP 96 HE1 -0.05 0.03 -0.02 -0.04 10.20 10.12 1smiA1 TRP 96 HE3 0.01 0.13 0.04 -0.04 7.59 7.74 1smiA1 TRP 96 HZ2 -0.43 0.28 0.02 -0.04 7.44 7.27 1smiA1 TRP 96 HZ3 -0.05 -0.02 -0.01 -0.04 7.13 7.01 1smiA1 TRP 96 HH2 -0.32 -0.03 -0.01 -0.04 7.19 6.79 1smiA1 LYS 97 H 0.19 0.31 -0.02 -0.55 8.42 8.34 1smiA1 LYS 97 HA -1.05 0.05 0.26 -0.75 4.32 2.83 1smiA1 LYS 97 HB2 0.18 0.08 0.12 -0.04 1.87 2.21 1smiA1 LYS 97 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 1smiA1 LYS 97 HG2 0.06 0.01 0.01 -0.04 1.46 1.49 1smiA1 LYS 97 HG3 -0.04 -0.04 -0.08 -0.04 1.46 1.26 1smiA1 LYS 97 HD2 -0.31 -0.04 0.10 -0.04 1.69 1.40 1smiA1 LYS 97 HD3 -0.00 0.02 0.04 -0.04 1.68 1.70 1smiA1 LYS 97 HE2 0.05 -0.00 0.00 -0.04 2.99 3.00 1smiA1 LYS 97 HE3 0.10 0.02 0.01 -0.04 2.99 3.07 1smiA1 LYS 98 H -0.06 0.31 -0.40 -0.55 8.42 7.72 1smiA1 LYS 98 HA -0.05 -0.04 0.34 -0.75 4.32 3.80 1smiA1 LYS 98 HB2 0.01 0.08 0.11 -0.04 1.87 2.03 1smiA1 LYS 98 HB3 0.00 -0.02 0.14 -0.04 1.79 1.88 1smiA1 LYS 98 HG2 0.01 0.03 -0.20 -0.04 1.46 1.25 1smiA1 LYS 98 HG3 0.00 -0.07 0.01 -0.04 1.46 1.36 1smiA1 LYS 98 HD2 0.03 -0.08 -0.07 -0.04 1.69 1.53 1smiA1 LYS 98 HD3 0.04 -0.07 -0.14 -0.04 1.68 1.47 1smiA1 LYS 98 HE2 0.04 -0.10 -0.35 -0.04 2.99 2.54 1smiA1 LYS 98 HE3 0.03 0.15 -0.50 -0.04 2.99 2.62 1smiA1 ALA 99 H -0.06 0.68 0.02 -0.55 8.40 8.49 1smiA1 ALA 99 HA -0.00 0.02 0.47 -0.75 4.34 4.07 1smiA1 ALA 99 HB3 0.04 -0.00 0.12 -0.04 1.41 1.53 1smiA1 HIS 100 H -0.35 0.56 -0.36 -0.55 8.41 7.72 1smiA1 HIS 100 HA -0.17 -0.04 0.35 -0.75 4.63 4.02 1smiA1 HIS 100 HB2 -1.07 0.00 0.04 -0.04 3.26 2.19 1smiA1 HIS 100 HB3 -0.95 0.10 0.15 -0.04 3.20 2.46 1smiA1 HIS 100 HD2 -0.24 -0.01 -0.06 -0.04 6.97 6.61 1smiA1 HIS 100 HE1 0.08 0.01 0.01 -0.04 7.75 7.81 1smiA1 ASN 101 H -0.17 0.55 0.02 -0.55 8.53 8.38 1smiA1 ASN 101 HA -0.21 0.04 0.55 -0.75 4.76 4.39 1smiA1 ASN 101 HB2 -0.07 0.01 0.11 -0.04 2.88 2.89 1smiA1 ASN 101 HB3 -0.06 -0.01 0.04 -0.04 2.79 2.72 1smiA1 ASN 101 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.89 1smiA1 ASN 101 HD22 -0.03 -0.12 -0.11 -0.04 7.74 7.45 1smiA1 ILE 102 H -0.07 0.47 -0.16 -0.55 8.25 7.94 1smiA1 ILE 102 HA -0.01 0.04 0.30 -0.75 4.18 3.75 1smiA1 ILE 102 HB -0.01 0.02 0.07 -0.04 1.89 1.93 1smiA1 ILE 102 HG12 0.01 -0.06 -0.51 -0.04 1.49 0.89 1smiA1 ILE 102 HG13 -0.02 -0.08 -0.22 -0.04 1.21 0.85 1smiA1 ILE 102 HG23 0.03 -0.03 -0.22 -0.04 0.93 0.68 1smiA1 ILE 102 HD13 0.01 0.00 -0.14 -0.04 0.88 0.71 1smiA1 LEU 103 H -0.06 0.52 -0.21 -0.55 8.37 8.07 1smiA1 LEU 103 HA -0.08 0.09 0.74 -0.75 4.35 4.35 1smiA1 LEU 103 HB2 0.09 0.14 0.08 -0.04 1.64 1.91 1smiA1 LEU 103 HB3 0.14 -0.12 0.01 -0.04 1.64 1.63 1smiA1 LEU 103 HG 0.04 0.04 -0.08 -0.04 1.64 1.60 1smiA1 LEU 103 HD13 0.22 -0.04 -0.02 -0.04 0.93 1.05 1smiA1 LEU 103 HD23 -0.07 -0.00 -0.05 -0.04 0.89 0.73 1smiA1 LEU 104 H -0.14 0.56 0.01 -0.55 8.37 8.25 1smiA1 LEU 104 HA 0.12 -0.07 0.29 -0.75 4.35 3.93 1smiA1 LEU 104 HB2 -0.43 0.18 0.22 -0.04 1.64 1.57 1smiA1 LEU 104 HB3 -0.19 0.07 0.13 -0.04 1.64 1.62 1smiA1 LEU 104 HG -0.02 -0.02 -0.09 -0.04 1.64 1.47 1smiA1 LEU 104 HD13 0.02 -0.02 0.07 -0.04 0.93 0.95 1smiA1 LEU 104 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.71 1smiA1 PRO 105 HA -0.07 0.10 0.60 -0.51 4.44 4.55 1smiA1 PRO 105 HB2 -0.20 0.03 -0.08 -0.04 2.28 1.98 1smiA1 PRO 105 HB3 -0.08 -0.02 0.08 -0.04 2.02 1.96 1smiA1 PRO 105 HG2 -0.05 0.06 0.01 -0.04 2.03 2.01 1smiA1 PRO 105 HG3 -0.06 -0.01 0.03 -0.04 2.03 1.94 1smiA1 PRO 105 HD2 -0.15 0.19 -0.43 -0.04 3.68 3.24 1smiA1 PRO 105 HD3 -0.11 0.22 -0.08 -0.04 3.65 3.65 1smiA1 SER 106 H -0.28 0.54 -0.25 -0.55 8.46 7.92 1smiA1 SER 106 HA -0.36 0.05 0.53 -0.75 4.49 3.95 1smiA1 SER 106 HB2 -0.62 0.16 0.09 -0.04 3.95 3.54 1smiA1 SER 106 HB3 -0.55 -0.13 0.11 -0.04 3.93 3.32 1smiA1 PHE 107 H -0.00 0.44 -0.62 -0.55 8.34 7.60 1smiA1 PHE 107 HA 0.18 0.14 0.77 -0.75 4.62 4.96 1smiA1 PHE 107 HB2 0.02 0.15 0.08 -0.04 3.15 3.36 1smiA1 PHE 107 HB3 0.09 -0.04 0.12 -0.04 3.06 3.18 1smiA1 PHE 107 HD2 0.07 -0.01 -0.10 -0.04 7.28 7.20 1smiA1 PHE 107 HE2 -0.27 -0.02 -0.09 -0.04 7.38 6.95 1smiA1 PHE 107 HZ -0.31 -0.03 -0.07 -0.04 7.32 6.86 1smiA1 GLN 109 HA 0.05 -0.21 0.32 -0.75 4.36 3.76 1smiA1 GLN 110 H -0.13 -0.32 0.07 -0.55 8.47 7.55 1smiA1 ALA 111 H -0.14 0.42 -0.19 -0.55 8.40 7.94 1smiA1 ALA 111 HA -0.42 0.17 0.65 -0.75 4.34 3.99 1smiA1 ALA 111 HB3 -0.31 0.11 -0.09 -0.04 1.41 1.07 1smiA1 MET 112 H -0.12 0.02 -0.05 -0.55 8.47 7.77 1smiA1 MET 112 HA 0.14 0.16 0.24 -0.75 4.52 4.31 1smiA1 MET 112 HB2 0.02 -0.14 0.14 -0.04 2.15 2.12 1smiA1 MET 112 HB3 -0.00 0.06 -0.01 -0.04 2.03 2.03 1smiA1 MET 112 HG2 0.13 0.17 0.11 -0.04 2.63 3.00 1smiA1 MET 112 HG3 0.12 0.06 0.02 -0.04 2.56 2.72 1smiA1 MET 112 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 1smiA1 LYS 113 H -0.29 -0.08 -0.29 -0.55 8.42 7.20 1smiA1 LYS 113 HA -0.60 0.04 0.44 -0.75 4.32 3.44 1smiA1 LYS 113 HB2 -0.31 0.19 0.08 -0.04 1.87 1.79 1smiA1 LYS 113 HB3 -0.36 0.03 0.02 -0.04 1.79 1.44 1smiA1 LYS 113 HG2 -1.47 -0.02 0.01 -0.04 1.46 -0.06 1smiA1 LYS 113 HG3 -0.60 -0.13 -0.01 -0.04 1.46 0.69 1smiA1 LYS 113 HD2 -0.23 0.06 0.01 -0.04 1.69 1.49 1smiA1 LYS 113 HD3 -0.28 0.02 0.01 -0.04 1.68 1.39 1smiA1 LYS 113 HE2 -0.21 -0.04 -0.02 -0.04 2.99 2.68 1smiA1 LYS 113 HE3 -0.28 -0.02 -0.06 -0.04 2.99 2.59 1smiA1 GLY 114 H -0.29 0.19 -0.55 -0.55 8.43 7.23 1smiA1 GLY 114 HA2 -0.12 0.03 0.42 -0.51 4.01 3.83 1smiA1 GLY 114 HA3 -0.26 0.15 0.32 -0.51 4.01 3.71 1smiA1 TYR 115 H -0.14 0.21 -0.39 -0.55 8.29 7.43 1smiA1 TYR 115 HA 0.02 0.12 0.53 -0.75 4.56 4.48 1smiA1 TYR 115 HB2 -0.01 0.05 0.10 -0.04 3.06 3.16 1smiA1 TYR 115 HB3 0.00 -0.10 0.07 -0.04 2.98 2.91 1smiA1 TYR 115 HD2 0.07 -0.08 -0.05 -0.04 7.15 7.05 1smiA1 TYR 115 HE2 -0.06 0.10 0.09 -0.04 6.85 6.94 1smiA1 HIS 116 H 0.17 0.35 -0.27 -0.55 8.41 8.11 1smiA1 HIS 116 HA 0.18 0.01 0.22 -0.75 4.63 4.29 1smiA1 HIS 116 HB2 0.22 0.07 0.17 -0.04 3.26 3.69 1smiA1 HIS 116 HB3 0.10 0.08 0.14 -0.04 3.20 3.48 1smiA1 HIS 116 HD2 0.11 0.01 -0.14 -0.04 6.97 6.91 1smiA1 HIS 116 HE1 0.09 0.08 -0.38 -0.04 7.75 7.49 1smiA1 ALA 117 H 0.13 0.25 -0.27 -0.55 8.40 7.97 1smiA1 ALA 117 HA 0.02 0.06 0.27 -0.75 4.34 3.93 1smiA1 ALA 117 HB3 0.06 0.03 0.06 -0.04 1.41 1.53 1smiA1 MET 118 H 0.07 0.27 -0.15 -0.55 8.47 8.11 1smiA1 MET 118 HA 0.03 0.04 0.52 -0.75 4.52 4.36 1smiA1 MET 118 HB2 0.10 0.13 0.14 -0.04 2.15 2.48 1smiA1 MET 118 HB3 0.06 -0.06 0.00 -0.04 2.03 2.00 1smiA1 MET 118 HG2 0.05 -0.03 0.00 -0.04 2.63 2.61 1smiA1 MET 118 HG3 0.06 -0.03 0.01 -0.04 2.56 2.56 1smiA1 MET 118 HE3 0.04 -0.00 0.01 -0.04 2.10 2.11 1smiA1 MET 119 H 0.01 0.52 -0.13 -0.55 8.47 8.32 1smiA1 MET 119 HA -0.01 -0.01 0.55 -0.75 4.52 4.30 1smiA1 MET 119 HB2 -0.08 0.20 0.16 -0.04 2.15 2.39 1smiA1 MET 119 HB3 -0.06 -0.05 0.02 -0.04 2.03 1.90 1smiA1 MET 119 HG2 -0.13 -0.05 0.05 -0.04 2.63 2.47 1smiA1 MET 119 HG3 -0.03 0.15 -0.04 -0.04 2.56 2.61 1smiA1 MET 119 HE3 -0.82 0.01 0.00 -0.04 2.10 1.26 1smiA1 VAL 120 H -0.15 0.60 -0.07 -0.55 8.24 8.07 1smiA1 VAL 120 HA -0.09 -0.00 0.42 -0.75 4.13 3.70 1smiA1 VAL 120 HB -0.09 0.11 0.14 -0.04 2.12 2.24 1smiA1 VAL 120 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.83 1smiA1 VAL 120 HG23 -0.32 0.07 0.03 -0.04 0.95 0.68 1smiA1 ASP 121 H -0.02 0.49 -0.12 -0.55 8.40 8.20 1smiA1 ASP 121 HA -0.01 0.03 0.49 -0.75 4.63 4.39 1smiA1 ASP 121 HB2 0.01 0.04 0.15 -0.04 2.71 2.88 1smiA1 ASP 121 HB3 0.03 0.19 0.21 -0.04 2.70 3.09 1smiA1 ILE 122 H 0.03 0.47 -0.11 -0.55 8.25 8.10 1smiA1 ILE 122 HA 0.11 -0.01 0.44 -0.75 4.18 3.96 1smiA1 ILE 122 HB 0.08 0.12 0.14 -0.04 1.89 2.19 1smiA1 ILE 122 HG12 0.07 0.26 0.12 -0.04 1.49 1.90 1smiA1 ILE 122 HG13 0.10 -0.03 -0.20 -0.04 1.21 1.04 1smiA1 ILE 122 HG23 0.25 0.00 0.04 -0.04 0.93 1.18 1smiA1 ILE 122 HD13 0.11 -0.03 -0.05 -0.04 0.88 0.87 1smiA1 ALA 123 H -0.02 0.52 -0.15 -0.55 8.40 8.21 1smiA1 ALA 123 HA -0.07 -0.04 0.33 -0.75 4.34 3.81 1smiA1 ALA 123 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1smiA1 VAL 124 H -0.07 0.72 -0.07 -0.55 8.24 8.27 1smiA1 VAL 124 HA -0.14 0.02 0.57 -0.75 4.13 3.82 1smiA1 VAL 124 HB -0.06 0.12 0.18 -0.04 2.12 2.32 1smiA1 VAL 124 HG13 -0.08 -0.01 -0.08 -0.04 0.97 0.76 1smiA1 VAL 124 HG23 -0.06 0.02 0.08 -0.04 0.95 0.96 1smiA1 GLN 125 H -0.12 0.43 -0.24 -0.55 8.47 7.99 1smiA1 GLN 125 HA -0.24 0.01 0.42 -0.75 4.36 3.80 1smiA1 GLN 125 HB2 -0.09 0.19 0.19 -0.04 2.15 2.40 1smiA1 GLN 125 HB3 -0.31 -0.10 -0.00 -0.04 2.02 1.57 1smiA1 GLN 125 HG2 -0.03 -0.03 0.02 -0.04 2.40 2.33 1smiA1 GLN 125 HG3 0.01 0.25 0.07 -0.04 2.39 2.67 1smiA1 GLN 125 HE21 0.17 -0.10 -0.04 -0.04 6.97 6.96 1smiA1 GLN 125 HE22 0.10 0.09 -0.13 -0.04 7.69 7.70 1smiA1 LEU 126 H -0.43 0.46 -0.15 -0.55 8.37 7.71 1smiA1 LEU 126 HA -1.23 -0.01 0.50 -0.75 4.35 2.87 1smiA1 LEU 126 HB2 -0.25 -0.05 0.09 -0.04 1.64 1.39 1smiA1 LEU 126 HB3 -0.37 0.19 0.20 -0.04 1.64 1.62 1smiA1 LEU 126 HG -1.31 0.03 -0.27 -0.04 1.64 0.04 1smiA1 LEU 126 HD13 -0.45 -0.01 -0.05 -0.04 0.93 0.39 1smiA1 LEU 126 HD23 -0.28 -0.01 -0.06 -0.04 0.89 0.49 1smiA1 VAL 127 H -0.32 0.59 0.02 -0.55 8.24 7.98 1smiA1 VAL 127 HA -0.04 -0.01 0.45 -0.75 4.13 3.78 1smiA1 VAL 127 HB -0.19 0.06 0.16 -0.04 2.12 2.11 1smiA1 VAL 127 HG13 -0.25 0.00 -0.08 -0.04 0.97 0.60 1smiA1 VAL 127 HG23 -0.05 0.05 -0.01 -0.04 0.95 0.90 1smiA1 GLN 128 H -0.20 0.71 -0.08 -0.55 8.47 8.35 1smiA1 GLN 128 HA -0.05 0.00 0.42 -0.75 4.36 3.97 1smiA1 GLN 128 HB2 -0.17 0.09 0.14 -0.04 2.15 2.17 1smiA1 GLN 128 HB3 -0.10 -0.04 -0.05 -0.04 2.02 1.78 1smiA1 GLN 128 HG2 -0.07 -0.04 0.02 -0.04 2.40 2.27 1smiA1 GLN 128 HG3 -0.11 0.03 0.04 -0.04 2.39 2.31 1smiA1 GLN 128 HE21 -0.04 -0.04 -0.05 -0.04 6.97 6.81 1smiA1 GLN 128 HE22 -0.05 -0.02 -0.03 -0.04 7.69 7.55 1smiA1 LYS 129 H -0.33 0.55 -0.21 -0.55 8.42 7.88 1smiA1 LYS 129 HA -0.07 -0.01 0.40 -0.75 4.32 3.88 1smiA1 LYS 129 HB2 -0.33 0.01 0.16 -0.04 1.87 1.67 1smiA1 LYS 129 HB3 -0.35 0.14 0.19 -0.04 1.79 1.73 1smiA1 LYS 129 HG2 0.26 -0.02 -0.23 -0.04 1.46 1.43 1smiA1 LYS 129 HG3 0.04 -0.02 0.04 -0.04 1.46 1.48 1smiA1 LYS 129 HD2 0.22 0.02 0.04 -0.04 1.69 1.92 1smiA1 LYS 129 HD3 0.28 -0.05 0.01 -0.04 1.68 1.87 1smiA1 LYS 129 HE2 0.18 -0.04 -0.01 -0.04 2.99 3.08 1smiA1 LYS 129 HE3 0.10 0.02 -0.00 -0.04 2.99 3.07 1smiA1 TRP 130 H 0.01 0.46 -0.24 -0.55 7.97 7.64 1smiA1 TRP 130 HA -0.14 -0.01 0.26 -0.75 4.62 3.97 1smiA1 TRP 130 HB2 -0.35 0.10 0.10 -0.04 3.23 3.05 1smiA1 TRP 130 HB3 -0.69 -0.04 -0.00 -0.04 3.23 2.46 1smiA1 TRP 130 HD1 -0.12 -0.03 -0.22 -0.04 7.22 6.81 1smiA1 TRP 130 HE1 -0.02 -0.07 -0.05 -0.04 10.20 10.02 1smiA1 TRP 130 HE3 -0.75 0.07 -0.11 -0.04 7.59 6.75 1smiA1 TRP 130 HZ2 -0.01 -0.07 -0.11 -0.04 7.44 7.21 1smiA1 TRP 130 HZ3 0.25 0.02 -0.12 -0.04 7.13 7.24 1smiA1 TRP 130 HH2 -0.02 -0.03 -0.12 -0.04 7.19 6.98 1smiA1 GLU 131 H 0.28 0.63 -0.02 -0.55 8.60 8.94 1smiA1 GLU 131 HA 0.29 -0.02 0.46 -0.75 4.29 4.27 1smiA1 GLU 131 HB2 0.06 0.12 0.13 -0.04 2.09 2.35 1smiA1 GLU 131 HB3 0.06 -0.09 0.05 -0.04 1.99 1.97 1smiA1 GLU 131 HG2 0.34 0.13 0.04 -0.04 2.34 2.82 1smiA1 GLU 131 HG3 -0.02 -0.08 -0.13 -0.04 2.34 2.07 1smiA1 ARG 132 H 0.07 0.40 -0.52 -0.55 8.46 7.86 1smiA1 ARG 132 HA 0.02 0.05 0.54 -0.75 4.34 4.19 1smiA1 ARG 132 HB2 0.00 0.14 0.11 -0.04 1.90 2.11 1smiA1 ARG 132 HB3 0.00 -0.14 0.11 -0.04 1.80 1.73 1smiA1 ARG 132 HG2 -0.00 -0.08 -0.03 -0.04 1.67 1.52 1smiA1 ARG 132 HG3 0.00 0.04 -0.10 -0.04 1.67 1.57 1smiA1 ARG 132 HD2 -0.04 0.03 -0.16 -0.04 3.22 3.00 1smiA1 ARG 132 HD3 -0.02 -0.07 -0.04 -0.04 3.22 3.04 1smiA1 LEU 133 H 0.05 0.35 -0.32 -0.55 8.37 7.90 1smiA1 LEU 133 HA -0.02 -0.07 0.50 -0.75 4.35 4.01 1smiA1 LEU 133 HB2 -0.05 0.15 0.12 -0.04 1.64 1.82 1smiA1 LEU 133 HB3 -0.08 -0.05 0.03 -0.04 1.64 1.49 1smiA1 LEU 133 HG 0.04 0.21 0.08 -0.04 1.64 1.93 1smiA1 LEU 133 HD13 -0.20 -0.03 -0.10 -0.04 0.93 0.56 1smiA1 LEU 133 HD23 -0.03 -0.04 -0.02 -0.04 0.89 0.77 1smiA1 ASN 134 H -0.03 0.01 0.19 -0.55 8.53 8.15 1smiA1 ASN 134 HA -0.02 0.20 0.73 -0.75 4.76 4.92 1smiA1 ASN 134 HB2 -0.03 -0.07 0.08 -0.04 2.88 2.82 1smiA1 ASN 134 HB3 -0.02 -0.10 0.18 -0.04 2.79 2.81 1smiA1 ASN 134 HD21 -0.01 0.04 0.06 -0.04 7.03 7.07 1smiA1 ASN 134 HD22 -0.02 -0.05 0.08 -0.04 7.74 7.70 1smiA1 ALA 135 H -0.02 0.12 0.17 -0.55 8.40 8.12 1smiA1 ALA 135 HA -0.04 0.18 0.36 -0.75 4.34 4.08 1smiA1 ALA 135 HB3 -0.02 0.00 0.11 -0.04 1.41 1.46 1smiA1 ASP 136 H -0.03 -0.00 -0.27 -0.55 8.40 7.55 1smiA1 ASP 136 HA -0.03 0.14 0.51 -0.75 4.63 4.50 1smiA1 GLU 137 H -0.07 0.40 -0.50 -0.55 8.60 7.89 1smiA1 GLU 137 HA -0.08 0.10 0.60 -0.75 4.29 4.16 1smiA1 GLU 137 HB2 -0.09 0.21 0.08 -0.04 2.09 2.24 1smiA1 GLU 137 HB3 -0.16 0.03 0.11 -0.04 1.99 1.93 1smiA1 GLU 137 HG2 -0.10 0.03 -0.02 -0.04 2.34 2.21 1smiA1 GLU 137 HG3 -0.06 -0.14 -0.26 -0.04 2.34 1.85 1smiA1 HIS 138 H -0.48 0.21 0.24 -0.55 8.41 7.83 1smiA1 HIS 138 HA -0.28 0.15 0.88 -0.75 4.63 4.63 1smiA1 HIS 138 HB2 -0.18 0.06 0.08 -0.04 3.26 3.19 1smiA1 HIS 138 HB3 -0.29 0.05 -0.21 -0.04 3.20 2.70 1smiA1 HIS 138 HD2 -0.08 0.05 -0.48 -0.04 6.97 6.42 1smiA1 HIS 138 HE1 -0.00 -0.00 -0.03 -0.04 7.75 7.67 1smiA1 ILE 139 H -0.16 0.84 0.43 -0.55 8.25 8.81 1smiA1 ILE 139 HA -0.25 0.16 0.85 -0.75 4.18 4.19 1smiA1 ILE 139 HB -0.57 -0.02 0.07 -0.04 1.89 1.32 1smiA1 ILE 139 HG12 -1.30 0.04 -0.08 -0.04 1.49 0.11 1smiA1 ILE 139 HG13 -0.64 -0.02 -0.24 -0.04 1.21 0.27 1smiA1 ILE 139 HG23 -0.45 -0.03 -0.32 -0.04 0.93 0.09 1smiA1 ILE 139 HD13 -1.67 0.01 -0.14 -0.04 0.88 -0.96 1smiA1 GLU 140 H -0.06 0.23 0.15 -0.55 8.60 8.38 1smiA1 GLU 140 HA -0.06 0.22 0.82 -0.75 4.29 4.51 1smiA1 GLU 140 HB2 0.01 -0.00 0.23 -0.04 2.09 2.29 1smiA1 GLU 140 HB3 -0.00 -0.07 0.09 -0.04 1.99 1.96 1smiA1 GLU 140 HG2 0.07 0.06 -0.03 -0.04 2.34 2.39 1smiA1 GLU 140 HG3 -0.00 0.04 -0.06 -0.04 2.34 2.27 1smiA1 VAL 141 H -0.26 0.66 0.18 -0.55 8.24 8.27 1smiA1 VAL 141 HA -0.02 0.04 0.03 -0.75 4.13 3.43 1smiA1 VAL 141 HB -0.31 0.09 0.06 -0.04 2.12 1.91 1smiA1 VAL 141 HG13 0.09 0.00 -0.18 -0.04 0.97 0.84 1smiA1 VAL 141 HG23 -0.83 0.02 -0.19 -0.04 0.95 -0.09 1smiA1 PRO 142 HA 0.03 0.10 0.42 -0.51 4.44 4.49 1smiA1 PRO 142 HB2 -0.02 0.02 -0.11 -0.04 2.28 2.13 1smiA1 PRO 142 HB3 -0.05 0.06 0.03 -0.04 2.02 2.02 1smiA1 PRO 142 HG2 -0.04 -0.03 0.02 -0.04 2.03 1.93 1smiA1 PRO 142 HG3 -0.07 0.23 0.02 -0.04 2.03 2.17 1smiA1 PRO 142 HD2 -0.08 0.19 0.17 -0.04 3.68 3.92 1smiA1 PRO 142 HD3 0.02 0.17 0.18 -0.04 3.65 3.98 1smiA1 GLU 143 H 0.01 0.18 -0.56 -0.55 8.60 7.68 1smiA1 GLU 143 HA 0.02 0.03 0.30 -0.75 4.29 3.89 1smiA1 GLU 143 HB2 0.02 0.09 0.06 -0.04 2.09 2.22 1smiA1 GLU 143 HB3 0.03 0.07 -0.03 -0.04 1.99 2.01 1smiA1 GLU 143 HG2 0.01 0.07 -0.02 -0.04 2.34 2.36 1smiA1 GLU 143 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.24 1smiA1 ASP 144 H 0.12 0.53 -0.02 -0.55 8.40 8.48 1smiA1 ASP 144 HA 0.14 0.07 0.47 -0.75 4.63 4.56 1smiA1 ASP 144 HB2 0.42 0.11 0.10 -0.04 2.71 3.31 1smiA1 ASP 144 HB3 0.43 -0.02 -0.02 -0.04 2.70 3.05 1smiA1 MET 145 H 0.13 0.54 -0.15 -0.55 8.47 8.43 1smiA1 MET 145 HA 0.12 0.06 0.43 -0.75 4.52 4.37 1smiA1 MET 145 HB2 0.08 0.04 0.09 -0.04 2.15 2.33 1smiA1 MET 145 HB3 0.10 -0.07 0.05 -0.04 2.03 2.07 1smiA1 MET 145 HG2 0.15 0.18 -0.10 -0.04 2.63 2.82 1smiA1 MET 145 HG3 0.12 -0.02 -0.18 -0.04 2.56 2.43 1smiA1 MET 145 HE3 0.26 0.02 -0.18 -0.04 2.10 2.16 1smiA1 THR 146 H 0.05 0.58 -0.24 -0.55 8.28 8.11 1smiA1 THR 146 HA 0.10 0.01 0.57 -0.75 4.39 4.31 1smiA1 THR 146 HB 0.02 0.19 0.15 -0.04 4.32 4.64 1smiA1 THR 146 HG23 0.05 -0.03 -0.07 -0.04 1.22 1.12 1smiA1 ARG 147 H -0.09 0.39 -0.25 -0.55 8.46 7.95 1smiA1 ARG 147 HA -0.29 -0.04 0.39 -0.75 4.34 3.64 1smiA1 ARG 147 HB2 -0.56 0.21 0.17 -0.04 1.90 1.67 1smiA1 ARG 147 HB3 -1.34 -0.12 -0.10 -0.04 1.80 0.19 1smiA1 ARG 147 HG2 -0.22 -0.08 -0.01 -0.04 1.67 1.32 1smiA1 ARG 147 HG3 -0.12 0.26 0.06 -0.04 1.67 1.82 1smiA1 ARG 147 HD2 0.04 -0.05 -0.04 -0.04 3.22 3.14 1smiA1 ARG 147 HD3 -0.35 -0.08 -0.24 -0.04 3.22 2.52 1smiA1 LEU 148 H -0.09 0.55 -0.17 -0.55 8.37 8.11 1smiA1 LEU 148 HA 0.06 -0.00 0.41 -0.75 4.35 4.06 1smiA1 LEU 148 HB2 0.25 0.04 0.08 -0.04 1.64 1.97 1smiA1 LEU 148 HB3 0.09 0.12 0.15 -0.04 1.64 1.97 1smiA1 LEU 148 HG 0.11 -0.09 -0.12 -0.04 1.64 1.50 1smiA1 LEU 148 HD13 0.05 0.02 -0.11 -0.04 0.93 0.84 1smiA1 LEU 148 HD23 0.07 0.00 -0.17 -0.04 0.89 0.75 1smiA1 THR 149 H 0.05 0.61 -0.04 -0.55 8.28 8.35 1smiA1 THR 149 HA 0.14 0.05 0.39 -0.75 4.39 4.21 1smiA1 THR 149 HB 0.21 -0.02 0.15 -0.04 4.32 4.62 1smiA1 THR 149 HG23 0.13 0.02 -0.09 -0.04 1.22 1.24 1smiA1 LEU 150 H -0.07 0.60 -0.07 -0.55 8.37 8.28 1smiA1 LEU 150 HA -0.26 0.09 0.65 -0.75 4.35 4.07 1smiA1 LEU 150 HB2 -0.75 0.01 0.14 -0.04 1.64 1.01 1smiA1 LEU 150 HB3 -0.40 0.07 0.18 -0.04 1.64 1.45 1smiA1 LEU 150 HG -1.12 -0.07 -0.15 -0.04 1.64 0.26 1smiA1 LEU 150 HD13 -1.07 0.00 0.04 -0.04 0.93 -0.13 1smiA1 LEU 150 HD23 -0.99 -0.03 -0.01 -0.04 0.89 -0.17 1smiA1 ASP 151 H -0.09 0.59 -0.07 -0.55 8.40 8.28 1smiA1 ASP 151 HA 0.26 -0.11 0.34 -0.75 4.63 4.36 1smiA1 ASP 151 HB2 0.02 0.24 0.21 -0.04 2.71 3.14 1smiA1 ASP 151 HB3 0.11 -0.03 0.07 -0.04 2.70 2.81 1smiA1 THR 152 H 0.10 0.42 -0.41 -0.55 8.28 7.84 1smiA1 THR 152 HA 0.12 0.01 0.48 -0.75 4.39 4.25 1smiA1 THR 152 HB 0.18 0.08 0.17 -0.04 4.32 4.71 1smiA1 THR 152 HG23 0.06 -0.03 0.00 -0.04 1.22 1.22 1smiA1 ILE 153 H 0.21 0.54 -0.02 -0.55 8.25 8.42 1smiA1 ILE 153 HA 0.22 0.02 0.55 -0.75 4.18 4.21 1smiA1 ILE 153 HB 0.22 0.17 0.11 -0.04 1.89 2.36 1smiA1 ILE 153 HG12 0.28 0.29 -0.00 -0.04 1.49 2.01 1smiA1 ILE 153 HG13 0.42 -0.09 -0.19 -0.04 1.21 1.30 1smiA1 ILE 153 HG23 0.18 0.04 0.07 -0.04 0.93 1.18 1smiA1 ILE 153 HD13 -0.21 -0.03 0.07 -0.04 0.88 0.67 1smiA1 GLY 154 H 0.31 0.57 -0.03 -0.55 8.43 8.73 1smiA1 GLY 154 HA2 0.44 -0.01 0.39 -0.51 4.01 4.33 1smiA1 GLY 154 HA3 0.36 0.01 0.29 -0.51 4.01 4.16 1smiA1 LEU 155 H 0.17 0.52 -0.15 -0.55 8.37 8.36 1smiA1 LEU 155 HA 0.07 -0.02 0.61 -0.75 4.35 4.26 1smiA1 LEU 155 HB2 0.07 0.00 0.11 -0.04 1.64 1.78 1smiA1 LEU 155 HB3 0.09 0.06 0.18 -0.04 1.64 1.93 1smiA1 LEU 155 HG 0.06 -0.00 -0.14 -0.04 1.64 1.52 1smiA1 LEU 155 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 1smiA1 LEU 155 HD23 0.05 0.01 0.03 -0.04 0.89 0.94 1smiA1 CYS 156 H 0.11 0.66 0.12 -0.55 8.50 8.84 1smiA1 CYS 156 HA 0.07 0.05 0.52 -0.75 4.58 4.46 1smiA1 CYS 156 HB2 0.17 0.10 0.19 -0.04 2.97 3.39 1smiA1 CYS 156 HB3 -0.37 -0.05 0.07 -0.04 2.97 2.57 1smiA1 GLY 157 H -0.05 0.69 -0.11 -0.55 8.43 8.42 1smiA1 GLY 157 HA2 -0.59 -0.06 0.67 -0.51 4.01 3.52 1smiA1 GLY 157 HA3 -0.91 0.08 0.34 -0.51 4.01 3.00 1smiA1 PHE 158 H 0.01 0.21 -0.23 -0.55 8.34 7.77 1smiA1 PHE 158 HA -0.00 0.07 0.75 -0.75 4.62 4.68 1smiA1 PHE 158 HB2 0.00 0.18 0.09 -0.04 3.15 3.38 1smiA1 PHE 158 HB3 -0.02 -0.03 0.05 -0.04 3.06 3.02 1smiA1 PHE 158 HD2 0.02 0.07 -0.07 -0.04 7.28 7.25 1smiA1 PHE 158 HE2 0.05 -0.00 -0.16 -0.04 7.38 7.23 1smiA1 PHE 158 HZ 0.12 -0.01 -0.02 -0.04 7.32 7.37 1smiA1 ASN 159 H 0.06 0.28 0.09 -0.55 8.53 8.41 1smiA1 ASN 159 HA 0.05 0.06 0.41 -0.75 4.76 4.52 1smiA1 ASN 159 HB2 0.03 -0.00 0.01 -0.04 2.88 2.89 1smiA1 ASN 159 HB3 0.05 0.09 0.11 -0.04 2.79 3.00 1smiA1 ASN 159 HD21 0.01 -0.05 0.06 -0.04 7.03 7.01 1smiA1 ASN 159 HD22 0.02 0.03 0.10 -0.04 7.74 7.85 1smiA1 TYR 160 H 0.15 0.54 -0.24 -0.55 8.29 8.18 1smiA1 TYR 160 HA -0.11 0.19 0.85 -0.75 4.56 4.74 1smiA1 TYR 160 HB2 -0.12 0.14 -0.12 -0.04 3.06 2.91 1smiA1 TYR 160 HB3 -0.33 -0.09 -0.06 -0.04 2.98 2.47 1smiA1 TYR 160 HD2 -0.80 -0.02 -0.22 -0.04 7.15 6.07 1smiA1 TYR 160 HE2 -0.28 -0.02 -0.14 -0.04 6.85 6.37 1smiA1 ARG 161 H -0.65 0.25 0.02 -0.55 8.46 7.53 1smiA1 ARG 161 HA -0.16 0.08 0.90 -0.75 4.34 4.41 1smiA1 ARG 161 HB2 -0.25 0.08 0.12 -0.04 1.90 1.80 1smiA1 ARG 161 HB3 -0.12 -0.07 0.04 -0.04 1.80 1.61 1smiA1 ARG 161 HG2 -0.03 -0.01 -0.02 -0.04 1.67 1.57 1smiA1 ARG 161 HG3 -0.10 0.04 -0.28 -0.04 1.67 1.30 1smiA1 ARG 161 HD2 -0.08 0.04 -0.03 -0.04 3.22 3.11 1smiA1 ARG 161 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.10 1smiA1 PHE 162 H -0.05 0.22 0.06 -0.55 8.34 8.02 1smiA1 PHE 162 HA 0.10 0.16 0.58 -0.75 4.62 4.71 1smiA1 PHE 162 HB2 -0.13 -0.06 0.06 -0.04 3.15 2.99 1smiA1 PHE 162 HB3 -0.33 -0.02 0.02 -0.04 3.06 2.69 1smiA1 PHE 162 HD2 -0.22 0.01 -0.03 -0.04 7.28 6.99 1smiA1 PHE 162 HE2 -0.23 0.00 -0.02 -0.04 7.38 7.10 1smiA1 PHE 162 HZ -0.50 0.03 -0.06 -0.04 7.32 6.75 1smiA1 ASN 163 H 0.10 0.03 -0.16 -0.55 8.53 7.95 1smiA1 ASN 163 HA 0.24 -0.02 0.27 -0.75 4.76 4.50 1smiA1 ASN 163 HB2 0.07 0.17 -0.15 -0.04 2.88 2.93 1smiA1 ASN 163 HB3 0.19 -0.02 0.14 -0.04 2.79 3.05 1smiA1 ASN 163 HD21 -0.15 0.00 -0.04 -0.04 7.03 6.80 1smiA1 ASN 163 HD22 -0.12 0.09 -0.14 -0.04 7.74 7.54 1smiA1 SER 164 H 0.08 0.06 -0.10 -0.55 8.46 7.95 1smiA1 SER 164 HA 0.11 0.14 0.22 -0.75 4.49 4.20 1smiA1 SER 164 HB2 -0.34 0.06 0.12 -0.04 3.95 3.76 1smiA1 SER 164 HB3 -0.26 0.01 0.07 -0.04 3.93 3.71 1smiA1 PHE 165 H 0.09 0.01 -0.23 -0.55 8.34 7.66 1smiA1 PHE 165 HA -0.03 0.20 0.50 -0.75 4.62 4.54 1smiA1 PHE 165 HB2 -0.15 -0.05 -0.01 -0.04 3.15 2.90 1smiA1 PHE 165 HB3 -0.19 0.09 0.08 -0.04 3.06 2.99 1smiA1 PHE 165 HD2 -0.04 0.02 -0.02 -0.04 7.28 7.20 1smiA1 PHE 165 HE2 -0.05 0.02 -0.02 -0.04 7.38 7.28 1smiA1 PHE 165 HZ -0.11 0.02 -0.01 -0.04 7.32 7.18 1smiA1 TYR 166 H 0.26 0.36 -0.54 -0.55 8.29 7.82 1smiA1 TYR 166 HA 0.08 0.15 0.70 -0.75 4.56 4.72 1smiA1 TYR 166 HB2 0.06 0.17 0.09 -0.04 3.06 3.34 1smiA1 TYR 166 HB3 0.04 -0.04 0.16 -0.04 2.98 3.10 1smiA1 TYR 166 HD2 0.06 -0.04 -0.04 -0.04 7.15 7.09 1smiA1 TYR 166 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.78 1smiA1 ARG 167 H 0.09 0.40 -0.36 -0.55 8.46 8.04 1smiA1 ARG 167 HA 0.06 0.07 0.82 -0.75 4.34 4.54 1smiA1 ARG 167 HB2 0.05 0.15 0.06 -0.04 1.90 2.13 1smiA1 ARG 167 HB3 0.03 -0.11 0.04 -0.04 1.80 1.71 1smiA1 ARG 167 HG2 0.05 -0.03 -0.09 -0.04 1.67 1.56 1smiA1 ARG 167 HG3 0.12 -0.03 -0.45 -0.04 1.67 1.27 1smiA1 ARG 167 HD2 0.12 -0.03 -0.03 -0.04 3.22 3.24 1smiA1 ARG 167 HD3 -0.01 -0.07 -0.06 -0.04 3.22 3.03 1smiA1 ASP 168 H 0.03 0.08 0.12 -0.55 8.40 8.08 1smiA1 ASP 168 HA 0.04 0.25 0.90 -0.75 4.63 5.05 1smiA1 ASP 168 HB2 0.01 -0.01 0.14 -0.04 2.71 2.81 1smiA1 ASP 168 HB3 0.02 0.04 -0.00 -0.04 2.70 2.72 1smiA1 GLN 169 H 0.02 -0.01 -0.01 -0.55 8.47 7.92 1smiA1 GLN 169 HA 0.01 0.17 0.73 -0.75 4.36 4.52 1smiA1 GLN 169 HB2 0.00 -0.06 0.04 -0.04 2.15 2.08 1smiA1 GLN 169 HB3 -0.00 0.12 0.04 -0.04 2.02 2.13 1smiA1 GLN 169 HG2 -0.00 0.00 0.04 -0.04 2.40 2.40 1smiA1 GLN 169 HG3 0.00 0.01 -0.07 -0.04 2.39 2.30 1smiA1 GLN 169 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1smiA1 GLN 169 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 1smiA1 PRO 170 HA 0.01 0.08 0.40 -0.51 4.44 4.43 1smiA1 PRO 170 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.24 1smiA1 PRO 170 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1smiA1 PRO 170 HG2 0.00 0.02 -0.02 -0.04 2.03 2.00 1smiA1 PRO 170 HG3 0.00 0.03 0.02 -0.04 2.03 2.04 1smiA1 PRO 170 HD2 0.00 0.08 0.16 -0.04 3.68 3.88 1smiA1 PRO 170 HD3 0.00 0.15 0.12 -0.04 3.65 3.88 1smiA1 HIS 171 H 0.09 0.07 0.13 -0.55 8.41 8.15 1smiA1 HIS 171 HA 0.02 0.21 0.39 -0.75 4.63 4.50 1smiA1 HIS 171 HB2 -0.07 0.08 0.14 -0.04 3.26 3.38 1smiA1 HIS 171 HB3 -0.06 -0.20 0.11 -0.04 3.20 3.00 1smiA1 HIS 171 HD2 0.11 0.16 -0.02 -0.04 6.97 7.18 1smiA1 HIS 171 HE1 0.31 0.05 0.03 -0.04 7.75 8.08 1smiA1 PRO 172 HA -0.02 0.08 0.48 -0.51 4.44 4.47 1smiA1 PRO 172 HB2 -0.03 0.04 0.01 -0.04 2.28 2.26 1smiA1 PRO 172 HB3 -0.05 0.04 0.10 -0.04 2.02 2.07 1smiA1 PRO 172 HG2 -0.20 0.07 0.08 -0.04 2.03 1.95 1smiA1 PRO 172 HG3 -0.11 0.07 0.08 -0.04 2.03 2.04 1smiA1 PRO 172 HD2 -0.98 0.09 0.22 -0.04 3.68 2.96 1smiA1 PRO 172 HD3 -0.22 0.23 0.17 -0.04 3.65 3.79 1smiA1 PHE 173 H 0.61 0.12 -0.26 -0.55 8.34 8.26 1smiA1 PHE 173 HA 0.03 0.11 0.32 -0.75 4.62 4.32 1smiA1 PHE 173 HB2 0.18 0.05 0.06 -0.04 3.15 3.40 1smiA1 PHE 173 HB3 -0.04 -0.04 0.03 -0.04 3.06 2.97 1smiA1 PHE 173 HD2 -0.08 0.00 -0.19 -0.04 7.28 6.98 1smiA1 PHE 173 HE2 -0.02 0.06 -0.06 -0.04 7.38 7.32 1smiA1 PHE 173 HZ -0.00 0.03 -0.08 -0.04 7.32 7.23 1smiA1 ILE 174 H 0.22 0.13 -0.27 -0.55 8.25 7.77 1smiA1 ILE 174 HA 0.12 0.05 0.39 -0.75 4.18 3.99 1smiA1 ILE 174 HB 0.06 0.14 0.05 -0.04 1.89 2.10 1smiA1 ILE 174 HG12 -0.02 -0.08 0.04 -0.04 1.49 1.39 1smiA1 ILE 174 HG13 -0.04 -0.00 0.01 -0.04 1.21 1.13 1smiA1 ILE 174 HG23 0.05 0.00 -0.13 -0.04 0.93 0.81 1smiA1 ILE 174 HD13 -0.07 0.02 -0.02 -0.04 0.88 0.77 1smiA1 THR 175 H 0.01 0.42 -0.22 -0.55 8.28 7.94 1smiA1 THR 175 HA -0.02 -0.01 0.29 -0.75 4.39 3.89 1smiA1 THR 175 HB -0.03 0.09 0.05 -0.04 4.32 4.38 1smiA1 THR 175 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.07 1smiA1 SER 176 H -0.12 0.36 -0.16 -0.55 8.46 8.00 1smiA1 SER 176 HA -0.15 0.01 0.60 -0.75 4.49 4.19 1smiA1 SER 176 HB2 -0.37 0.06 0.10 -0.04 3.95 3.69 1smiA1 SER 176 HB3 -0.26 -0.02 0.20 -0.04 3.93 3.81 1smiA1 MET 177 H -0.30 0.49 -0.05 -0.55 8.47 8.07 1smiA1 MET 177 HA -0.25 -0.03 0.36 -0.75 4.52 3.85 1smiA1 MET 177 HB2 -0.20 0.12 0.17 -0.04 2.15 2.19 1smiA1 MET 177 HB3 0.00 0.09 0.20 -0.04 2.03 2.29 1smiA1 MET 177 HG2 0.01 -0.05 -0.01 -0.04 2.63 2.54 1smiA1 MET 177 HG3 0.07 -0.00 0.02 -0.04 2.56 2.61 1smiA1 MET 177 HE3 0.10 -0.01 -0.07 -0.04 2.10 2.07 1smiA1 VAL 178 H -0.05 0.67 -0.13 -0.55 8.24 8.19 1smiA1 VAL 178 HA -0.00 0.02 0.31 -0.75 4.13 3.71 1smiA1 VAL 178 HB -0.02 0.08 0.00 -0.04 2.12 2.14 1smiA1 VAL 178 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.86 1smiA1 VAL 178 HG23 0.01 0.07 -0.06 -0.04 0.95 0.93 1smiA1 ARG 179 H -0.06 0.47 -0.16 -0.55 8.46 8.16 1smiA1 ARG 179 HA -0.01 0.03 0.61 -0.75 4.34 4.22 1smiA1 ARG 179 HB2 -0.04 0.18 0.19 -0.04 1.90 2.18 1smiA1 ARG 179 HB3 -0.05 0.02 0.11 -0.04 1.80 1.83 1smiA1 ARG 179 HG2 0.00 -0.05 -0.05 -0.04 1.67 1.53 1smiA1 ARG 179 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.66 1smiA1 ARG 179 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1smiA1 ARG 179 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.16 1smiA1 ALA 180 H -0.11 0.76 -0.04 -0.55 8.40 8.47 1smiA1 ALA 180 HA 0.19 -0.01 0.49 -0.75 4.34 4.26 1smiA1 ALA 180 HB3 -0.53 0.01 0.02 -0.04 1.41 0.86 1smiA1 LEU 181 H 0.02 0.62 -0.07 -0.55 8.37 8.40 1smiA1 LEU 181 HA 0.17 0.05 0.51 -0.75 4.35 4.33 1smiA1 LEU 181 HB2 0.03 0.03 0.13 -0.04 1.64 1.79 1smiA1 LEU 181 HB3 0.05 0.15 -0.02 -0.04 1.64 1.77 1smiA1 LEU 181 HG 0.08 0.04 0.05 -0.04 1.64 1.77 1smiA1 LEU 181 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.85 1smiA1 LEU 181 HD23 0.11 0.02 0.00 -0.04 0.89 0.98 1smiA1 ASP 182 H 0.03 0.49 -0.16 -0.55 8.40 8.21 1smiA1 ASP 182 HA 0.01 0.04 0.56 -0.75 4.63 4.49 1smiA1 ASP 182 HB2 0.00 0.19 0.23 -0.04 2.71 3.09 1smiA1 ASP 182 HB3 0.01 0.08 0.19 -0.04 2.70 2.93 1smiA1 GLU 183 H 0.07 0.47 -0.26 -0.55 8.60 8.32 1smiA1 GLU 183 HA -0.09 0.00 0.39 -0.75 4.29 3.84 1smiA1 ALA 184 H 0.11 0.54 -0.13 -0.55 8.40 8.37 1smiA1 ALA 184 HA -0.27 0.02 0.54 -0.75 4.34 3.87 1smiA1 ALA 184 HB3 0.24 0.05 0.07 -0.04 1.41 1.73 1smiA1 MET 185 H 0.01 0.36 -0.42 -0.55 8.47 7.89 1smiA1 MET 185 HA 0.05 0.01 0.48 -0.75 4.52 4.29 1smiA1 MET 185 HB2 0.03 0.01 0.02 -0.04 2.15 2.17 1smiA1 MET 185 HB3 0.00 0.14 0.18 -0.04 2.03 2.32 1smiA1 MET 185 HG2 0.01 0.03 -0.14 -0.04 2.63 2.49 1smiA1 MET 185 HG3 0.02 -0.10 -0.01 -0.04 2.56 2.44 1smiA1 MET 185 HE3 -0.01 0.03 0.14 -0.04 2.10 2.22 1smiA1 ASN 186 H -0.05 0.87 0.17 -0.55 8.53 8.97 1smiA1 ASN 186 HA -0.04 0.03 0.54 -0.75 4.76 4.54 1smiA1 ASN 186 HB2 -0.09 0.04 0.18 -0.04 2.88 2.96 1smiA1 ASN 186 HB3 -0.08 -0.03 -0.07 -0.04 2.79 2.57 1smiA1 ASN 186 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.91 1smiA1 ASN 186 HD22 -0.04 -0.01 -0.02 -0.04 7.74 7.62 1smiA1 LYS 187 H -0.25 0.60 -0.22 -0.55 8.42 8.00 1smiA1 LYS 187 HA -0.25 -0.03 0.35 -0.75 4.32 3.63 1smiA1 LYS 187 HB2 -0.67 0.33 0.23 -0.04 1.87 1.72 1smiA1 LYS 187 HB3 -1.32 0.02 -0.05 -0.04 1.79 0.39 1smiA1 LYS 187 HG2 -0.59 -0.01 0.06 -0.04 1.46 0.87 1smiA1 LYS 187 HG3 -0.45 -0.05 0.06 -0.04 1.46 0.97 1smiA1 LYS 187 HD2 -1.49 0.01 0.02 -0.04 1.69 0.19 1smiA1 LYS 187 HD3 -0.63 -0.04 0.01 -0.04 1.68 0.98 1smiA1 LYS 187 HE2 -0.96 -0.05 -0.02 -0.04 2.99 1.93 1smiA1 LYS 187 HE3 -0.55 -0.06 0.01 -0.04 2.99 2.35 1smiA1 LEU 188 H -0.05 0.30 -0.74 -0.55 8.37 7.34 1smiA1 LEU 188 HA 0.20 0.01 0.45 -0.75 4.35 4.25 1smiA1 LEU 188 HB2 0.06 0.40 0.18 -0.04 1.64 2.24 1smiA1 LEU 188 HB3 0.09 -0.08 -0.02 -0.04 1.64 1.59 1smiA1 LEU 188 HG 0.24 0.22 0.04 -0.04 1.64 2.11 1smiA1 LEU 188 HD13 0.10 -0.06 0.00 -0.04 0.93 0.93 1smiA1 LEU 188 HD23 0.25 -0.05 -0.03 -0.04 0.89 1.01 1smiA1 GLN 189 H 0.01 0.34 -0.02 -0.55 8.47 8.26 1smiA1 GLN 189 HA 0.06 0.14 0.72 -0.75 4.36 4.53 1smiA1 GLN 189 HB2 0.03 -0.04 0.23 -0.04 2.15 2.32 1smiA1 GLN 189 HB3 0.03 0.06 0.17 -0.04 2.02 2.25 1smiA1 GLN 189 HG2 0.00 -0.02 0.15 -0.04 2.40 2.49 1smiA1 GLN 189 HG3 -0.01 0.16 0.13 -0.04 2.39 2.64 1smiA1 GLN 189 HE21 -0.02 -0.08 -0.06 -0.04 6.97 6.77 1smiA1 GLN 189 HE22 -0.02 0.11 -0.13 -0.04 7.69 7.60 1smiA1 ARG 190 H 0.01 0.35 -0.73 -0.55 8.46 7.53 1smiA1 ARG 190 HA -0.00 -0.01 0.76 -0.75 4.34 4.33 1smiA1 ARG 190 HB2 -0.04 0.28 0.13 -0.04 1.90 2.23 1smiA1 ARG 190 HB3 -0.02 -0.07 -0.06 -0.04 1.80 1.61 1smiA1 ARG 190 HG2 -0.04 -0.06 -0.05 -0.04 1.67 1.48 1smiA1 ARG 190 HG3 -0.05 0.08 -0.17 -0.04 1.67 1.49 1smiA1 ARG 190 HD2 -0.13 0.02 -0.01 -0.04 3.22 3.07 1smiA1 ARG 190 HD3 -0.07 -0.03 -0.04 -0.04 3.22 3.03 1smiA1 ALA 191 H 0.02 0.13 0.14 -0.55 8.40 8.15 1smiA1 ALA 191 HA 0.04 0.14 0.51 -0.75 4.34 4.28 1smiA1 ALA 191 HB3 0.02 -0.02 0.11 -0.04 1.41 1.48 1smiA1 ASN 192 H 0.01 0.08 -0.05 -0.55 8.53 8.02 1smiA1 GLN 204 HA -0.01 -0.02 0.22 -0.75 4.36 3.80 1smiA1 GLN 204 HB2 0.01 0.05 0.06 -0.04 2.15 2.22 1smiA1 GLN 204 HB3 0.03 0.00 0.03 -0.04 2.02 2.04 1smiA1 GLN 204 HG2 0.00 0.07 -0.05 -0.04 2.40 2.37 1smiA1 GLN 204 HG3 0.00 -0.03 -0.19 -0.04 2.39 2.13 1smiA1 GLN 204 HE21 -0.04 0.05 -0.04 -0.04 6.97 6.91 1smiA1 GLN 204 HE22 -0.05 -0.13 0.01 -0.04 7.69 7.49 1smiA1 PHE 205 H 0.16 0.25 0.13 -0.55 8.34 8.32 1smiA1 PHE 205 HA -0.08 0.10 0.64 -0.75 4.62 4.52 1smiA1 PHE 205 HB2 -0.04 0.04 0.14 -0.04 3.15 3.24 1smiA1 PHE 205 HB3 -0.02 0.02 0.06 -0.04 3.06 3.09 1smiA1 PHE 205 HD2 -0.01 -0.01 -0.00 -0.04 7.28 7.22 1smiA1 PHE 205 HE2 0.11 0.18 0.11 -0.04 7.38 7.74 1smiA1 PHE 205 HZ 0.35 0.09 -0.02 -0.04 7.32 7.69 1smiA1 GLN 206 H 0.06 0.18 -0.08 -0.55 8.47 8.09 1smiA1 GLN 206 HA -0.04 0.17 0.70 -0.75 4.36 4.43 1smiA1 GLN 206 HB2 0.01 0.00 0.07 -0.04 2.15 2.19 1smiA1 GLN 206 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 1smiA1 GLN 206 HG2 0.07 -0.01 0.03 -0.04 2.40 2.45 1smiA1 GLN 206 HG3 0.04 0.04 0.01 -0.04 2.39 2.45 1smiA1 GLN 206 HE21 0.20 0.06 -0.07 -0.04 6.97 7.12 1smiA1 GLN 206 HE22 0.17 -0.02 -0.07 -0.04 7.69 7.73 1smiA1 GLU 207 H -0.03 0.13 -0.13 -0.55 8.60 8.02 1smiA1 GLU 207 HA -0.06 0.05 0.43 -0.75 4.29 3.96 1smiA1 GLU 207 HB2 -0.03 0.01 0.10 -0.04 2.09 2.14 1smiA1 GLU 207 HB3 -0.05 0.12 0.08 -0.04 1.99 2.10 1smiA1 GLU 207 HG2 -0.06 0.00 -0.12 -0.04 2.34 2.13 1smiA1 GLU 207 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.28 1smiA1 ASP 208 H -0.14 0.65 -0.20 -0.55 8.40 8.15 1smiA1 ASP 208 HA -0.19 0.04 0.58 -0.75 4.63 4.30 1smiA1 ASP 208 HB2 -0.30 0.05 0.12 -0.04 2.71 2.53 1smiA1 ASP 208 HB3 -0.33 -0.03 -0.02 -0.04 2.70 2.28 1smiA1 ILE 209 H -0.35 0.34 -0.28 -0.55 8.25 7.40 1smiA1 ILE 209 HA -0.43 0.03 0.54 -0.75 4.18 3.56 1smiA1 ILE 209 HB -0.20 0.11 0.20 -0.04 1.89 1.96 1smiA1 ILE 209 HG12 -0.41 -0.06 0.02 -0.04 1.49 1.00 1smiA1 ILE 209 HG13 -0.86 -0.05 0.06 -0.04 1.21 0.31 1smiA1 ILE 209 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.76 1smiA1 ILE 209 HD13 -0.27 0.05 0.01 -0.04 0.88 0.63 1smiA1 LYS 210 H -0.12 0.69 -0.02 -0.55 8.42 8.41 1smiA1 LYS 210 HA -0.05 0.00 0.48 -0.75 4.32 4.00 1smiA1 LYS 210 HB2 -0.06 0.09 0.14 -0.04 1.87 2.00 1smiA1 LYS 210 HB3 -0.04 -0.01 -0.06 -0.04 1.79 1.64 1smiA1 LYS 210 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.35 1smiA1 LYS 210 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.39 1smiA1 LYS 210 HD2 -0.04 0.12 0.04 -0.04 1.69 1.77 1smiA1 LYS 210 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 1smiA1 LYS 210 HE2 -0.03 -0.05 -0.28 -0.04 2.99 2.58 1smiA1 LYS 210 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 1smiA1 VAL 211 H -0.13 0.46 -0.31 -0.55 8.24 7.71 1smiA1 VAL 211 HA -0.05 0.01 0.45 -0.75 4.13 3.78 1smiA1 VAL 211 HB -0.16 0.10 0.17 -0.04 2.12 2.19 1smiA1 VAL 211 HG13 -0.09 -0.02 -0.12 -0.04 0.97 0.70 1smiA1 VAL 211 HG23 -0.06 0.02 0.04 -0.04 0.95 0.91 1smiA1 MET 212 H -0.24 0.43 -0.19 -0.55 8.47 7.92 1smiA1 MET 212 HA -0.29 0.01 0.62 -0.75 4.52 4.10 1smiA1 MET 212 HB2 -0.28 0.14 0.23 -0.04 2.15 2.20 1smiA1 MET 212 HB3 -0.14 -0.03 0.03 -0.04 2.03 1.85 1smiA1 MET 212 HG2 -1.47 -0.04 0.06 -0.04 2.63 1.14 1smiA1 MET 212 HG3 -0.64 0.03 0.05 -0.04 2.56 1.96 1smiA1 MET 212 HE3 -0.88 0.03 -0.15 -0.04 2.10 1.05 1smiA1 ASN 213 H -0.05 0.63 0.08 -0.55 8.53 8.65 1smiA1 ASN 213 HA 0.03 -0.01 0.46 -0.75 4.76 4.48 1smiA1 ASN 213 HB2 -0.02 0.08 0.17 -0.04 2.88 3.07 1smiA1 ASN 213 HB3 -0.00 -0.05 -0.01 -0.04 2.79 2.69 1smiA1 ASN 213 HD21 0.07 0.02 0.02 -0.04 7.03 7.10 1smiA1 ASN 213 HD22 -0.02 0.44 0.04 -0.04 7.74 8.16 1smiA1 ASP 214 H -0.01 0.66 -0.29 -0.55 8.40 8.21 1smiA1 ASP 214 HA 0.00 -0.04 0.37 -0.75 4.63 4.21 1smiA1 ASP 214 HB2 0.00 0.22 0.18 -0.04 2.71 3.08 1smiA1 ASP 214 HB3 0.02 -0.07 -0.01 -0.04 2.70 2.60 1smiA1 LEU 215 H 0.10 0.45 -0.22 -0.55 8.37 8.14 1smiA1 LEU 215 HA 0.05 0.01 0.55 -0.75 4.35 4.21 1smiA1 LEU 215 HB2 0.36 0.00 0.14 -0.04 1.64 2.10 1smiA1 LEU 215 HB3 0.41 0.13 0.13 -0.04 1.64 2.27 1smiA1 LEU 215 HG -0.02 -0.04 0.07 -0.04 1.64 1.61 1smiA1 LEU 215 HD13 0.54 -0.02 0.00 -0.04 0.93 1.41 1smiA1 LEU 215 HD23 -0.12 -0.00 -0.19 -0.04 0.89 0.54 1smiA1 VAL 216 H 0.05 0.44 -0.10 -0.55 8.24 8.09 1smiA1 VAL 216 HA -0.10 -0.01 0.34 -0.75 4.13 3.61 1smiA1 VAL 216 HB 0.00 0.15 0.18 -0.04 2.12 2.41 1smiA1 VAL 216 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.85 1smiA1 VAL 216 HG23 0.06 0.04 -0.01 -0.04 0.95 1.00 1smiA1 ASP 217 H -0.02 0.49 -0.18 -0.55 8.40 8.14 1smiA1 ASP 217 HA -0.03 -0.01 0.49 -0.75 4.63 4.33 1smiA1 ASP 217 HB2 -0.01 0.09 0.08 -0.04 2.71 2.83 1smiA1 ASP 217 HB3 -0.01 -0.04 0.05 -0.04 2.70 2.65 1smiA1 LYS 218 H -0.04 0.38 -0.07 -0.55 8.42 8.13 1smiA1 LYS 218 HA -0.02 -0.00 0.44 -0.75 4.32 3.98 1smiA1 ILE 219 H -0.27 0.46 -0.19 -0.55 8.25 7.70 1smiA1 ILE 219 HA -0.28 0.02 0.34 -0.75 4.18 3.52 1smiA1 ILE 219 HB -0.26 0.09 0.15 -0.04 1.89 1.83 1smiA1 ILE 219 HG12 -0.61 0.01 -0.02 -0.04 1.49 0.83 1smiA1 ILE 219 HG13 -0.86 0.02 -0.02 -0.04 1.21 0.31 1smiA1 ILE 219 HG23 -0.13 0.00 -0.14 -0.04 0.93 0.62 1smiA1 ILE 219 HD13 -0.56 -0.02 -0.07 -0.04 0.88 0.19 1smiA1 ILE 220 H -0.08 0.65 0.01 -0.55 8.25 8.28 1smiA1 ILE 220 HA -0.01 -0.01 0.48 -0.75 4.18 3.89 1smiA1 ILE 220 HB -0.03 0.05 0.25 -0.04 1.89 2.12 1smiA1 ILE 220 HG12 -0.03 0.04 0.05 -0.04 1.49 1.51 1smiA1 ILE 220 HG13 -0.02 -0.08 -0.03 -0.04 1.21 1.04 1smiA1 ILE 220 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1smiA1 ILE 220 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.82 1smiA1 ALA 221 H -0.02 1.07 0.09 -0.55 8.40 8.98 1smiA1 ALA 221 HA -0.00 -0.05 0.50 -0.75 4.34 4.04 1smiA1 ALA 221 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.43 1smiA1 ASP 222 H -0.00 0.33 -0.62 -0.55 8.40 7.56 1smiA1 ASP 222 HA 0.03 0.06 0.47 -0.75 4.63 4.44 1smiA1 ASP 222 HB2 0.08 0.12 0.13 -0.04 2.71 3.00 1smiA1 ASP 222 HB3 0.09 0.05 0.11 -0.04 2.70 2.91 1smiA1 ARG 223 H 0.03 0.40 0.11 -0.55 8.46 8.44 1smiA1 ARG 223 HA 0.03 0.05 0.36 -0.75 4.34 4.02 1smiA1 ARG 223 HB2 0.05 0.03 0.04 -0.04 1.90 1.97 1smiA1 ARG 223 HB3 0.03 0.02 0.04 -0.04 1.80 1.84 1smiA1 ARG 223 HG2 0.02 -0.05 -0.12 -0.04 1.67 1.49 1smiA1 ARG 223 HG3 0.01 0.02 -0.13 -0.04 1.67 1.53 1smiA1 ARG 223 HD2 0.01 -0.05 -0.13 -0.04 3.22 3.01 1smiA1 ARG 223 HD3 0.01 0.02 -0.31 -0.04 3.22 2.91 1smiA1 LYS 224 H 0.01 0.22 -0.54 -0.55 8.42 7.55 1smiA1 LYS 224 HA 0.01 0.01 0.43 -0.75 4.32 4.01 1smiA1 LYS 224 HB2 0.01 0.21 0.10 -0.04 1.87 2.14 1smiA1 LYS 224 HB3 0.00 -0.05 -0.04 -0.04 1.79 1.66 1smiA1 LYS 224 HG2 0.00 -0.06 0.01 -0.04 1.46 1.38 1smiA1 LYS 224 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.41 1smiA1 LYS 224 HD2 0.00 0.09 -0.11 -0.04 1.69 1.63 1smiA1 LYS 224 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.55 1smiA1 LYS 224 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.88 1smiA1 LYS 224 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1smiA1 ALA 225 H 0.01 0.45 -0.13 -0.55 8.40 8.18 1smiA1 ALA 225 HA 0.00 0.10 0.46 -0.75 4.34 4.15 1smiA1 ALA 225 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 1smiA1 ASP 231 HA -0.03 -0.09 0.23 -0.75 4.63 3.98 1smiA1 ASP 231 HB2 -0.03 -0.02 0.09 -0.04 2.71 2.71 1smiA1 ASP 231 HB3 -0.03 -0.01 0.18 -0.04 2.70 2.81 1smiA1 ASP 232 H 0.03 0.11 0.19 -0.55 8.40 8.19 1smiA1 ASP 232 HA 0.05 0.16 0.62 -0.75 4.63 4.71 1smiA1 ASP 232 HB2 -0.01 0.18 0.20 -0.04 2.71 3.03 1smiA1 ASP 232 HB3 0.05 0.17 -0.17 -0.04 2.70 2.70 1smiA1 LEU 233 H -0.21 0.29 0.27 -0.55 8.37 8.17 1smiA1 LEU 233 HA -0.25 0.04 0.49 -0.75 4.35 3.88 1smiA1 LEU 233 HB2 -0.57 0.02 0.32 -0.04 1.64 1.37 1smiA1 LEU 233 HB3 -0.76 0.14 0.18 -0.04 1.64 1.17 1smiA1 LEU 233 HG -0.61 -0.03 -0.01 -0.04 1.64 0.95 1smiA1 LEU 233 HD13 -0.56 0.00 0.06 -0.04 0.93 0.38 1smiA1 LEU 233 HD23 -0.90 -0.01 0.03 -0.04 0.89 -0.03 1smiA1 LEU 234 H -0.24 0.51 -0.02 -0.55 8.37 8.08 1smiA1 LEU 234 HA 0.04 0.00 0.34 -0.75 4.35 3.98 1smiA1 LEU 234 HB2 0.09 0.11 0.17 -0.04 1.64 1.97 1smiA1 LEU 234 HB3 0.03 0.01 0.01 -0.04 1.64 1.65 1smiA1 LEU 234 HG 0.07 0.01 -0.11 -0.04 1.64 1.57 1smiA1 LEU 234 HD13 0.17 -0.03 0.01 -0.04 0.93 1.04 1smiA1 LEU 234 HD23 0.18 0.02 -0.03 -0.04 0.89 1.01 1smiA1 THR 235 H -0.02 0.14 -0.24 -0.55 8.28 7.62 1smiA1 THR 235 HA -0.05 0.06 0.42 -0.75 4.39 4.07 1smiA1 THR 235 HB -0.10 0.11 0.21 -0.04 4.32 4.49 1smiA1 THR 235 HG23 -0.16 0.01 0.00 -0.04 1.22 1.03 1smiA1 HIS 236 H 0.15 0.43 -0.07 -0.55 8.41 8.38 1smiA1 HIS 236 HA -0.04 -0.03 0.37 -0.75 4.63 4.17 1smiA1 HIS 236 HB2 -0.10 0.06 0.15 -0.04 3.26 3.33 1smiA1 HIS 236 HB3 -0.06 0.19 0.13 -0.04 3.20 3.42 1smiA1 HIS 236 HD2 -0.06 0.04 0.03 -0.04 6.97 6.94 1smiA1 HIS 236 HE1 -0.09 -0.02 -0.13 -0.04 7.75 7.46 1smiA1 MET 237 H 0.04 0.44 -0.19 -0.55 8.47 8.21 1smiA1 MET 237 HA 0.05 0.02 0.54 -0.75 4.52 4.38 1smiA1 MET 237 HB2 0.07 0.11 0.12 -0.04 2.15 2.41 1smiA1 MET 237 HB3 0.08 -0.11 0.01 -0.04 2.03 1.98 1smiA1 MET 237 HG2 0.09 -0.09 -0.01 -0.04 2.63 2.58 1smiA1 MET 237 HG3 0.00 0.19 0.00 -0.04 2.56 2.71 1smiA1 MET 237 HE3 0.18 -0.05 -0.05 -0.04 2.10 2.14 1smiA1 LEU 238 H 0.01 0.50 -0.08 -0.55 8.37 8.26 1smiA1 LEU 238 HA 0.02 0.04 0.54 -0.75 4.35 4.19 1smiA1 LEU 238 HB2 -0.01 0.08 0.11 -0.04 1.64 1.78 1smiA1 LEU 238 HB3 0.00 -0.06 0.05 -0.04 1.64 1.59 1smiA1 LEU 238 HG 0.03 0.17 0.06 -0.04 1.64 1.86 1smiA1 LEU 238 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.83 1smiA1 LEU 238 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.80 1smiA1 ASN 239 H -0.03 0.31 -0.00 -0.55 8.53 8.26 1smiA1 ASN 239 HA -0.02 0.16 0.87 -0.75 4.76 5.01 1smiA1 ASN 239 HB2 -0.10 0.04 -0.02 -0.04 2.88 2.75 1smiA1 ASN 239 HB3 -0.06 -0.07 0.04 -0.04 2.79 2.66 1smiA1 ASN 239 HD21 -0.03 -0.05 0.01 -0.04 7.03 6.91 1smiA1 ASN 239 HD22 -0.05 0.66 0.27 -0.04 7.74 8.58 1smiA1 GLY 240 H -0.02 0.25 0.05 -0.55 8.43 8.17 1smiA1 GLY 240 HA2 -0.02 -0.01 0.48 -0.51 4.01 3.95 1smiA1 GLY 240 HA3 0.02 0.12 0.39 -0.51 4.01 4.03 1smiA1 LYS 241 H -0.00 0.18 0.18 -0.55 8.42 8.22 1smiA1 LYS 241 HA 0.01 0.14 0.62 -0.75 4.32 4.32 1smiA1 LYS 241 HB2 -0.00 -0.02 -0.04 -0.04 1.87 1.76 1smiA1 LYS 241 HB3 0.00 0.02 -0.26 -0.04 1.79 1.51 1smiA1 LYS 241 HG2 0.01 0.06 -0.24 -0.04 1.46 1.24 1smiA1 LYS 241 HG3 0.00 0.07 -0.24 -0.04 1.46 1.25 1smiA1 LYS 241 HD2 -0.00 -0.00 -0.09 -0.04 1.69 1.56 1smiA1 LYS 241 HD3 -0.01 -0.00 -0.08 -0.04 1.68 1.55 1smiA1 LYS 241 HE2 -0.00 -0.08 0.00 -0.04 2.99 2.87 1smiA1 LYS 241 HE3 0.00 0.14 0.05 -0.04 2.99 3.14 1smiA1 ASP 242 H 0.00 0.31 -0.13 -0.55 8.40 8.04 1smiA1 ASP 242 HA -0.01 0.23 0.29 -0.75 4.63 4.38 1smiA1 ASP 242 HB2 -0.02 0.16 0.07 -0.04 2.71 2.89 1smiA1 ASP 242 HB3 -0.00 0.02 0.16 -0.04 2.70 2.84 1smiA1 PRO 243 HA 0.00 0.13 0.52 -0.51 4.44 4.57 1smiA1 PRO 243 HB2 -0.00 0.00 0.25 -0.04 2.28 2.49 1smiA1 PRO 243 HB3 -0.00 0.04 0.14 -0.04 2.02 2.15 1smiA1 PRO 243 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 1smiA1 PRO 243 HG3 -0.01 0.09 0.08 -0.04 2.03 2.16 1smiA1 PRO 243 HD2 -0.02 0.03 0.06 -0.04 3.68 3.71 1smiA1 PRO 243 HD3 -0.01 0.34 0.20 -0.04 3.65 4.13 1smiA1 GLU 244 H 0.00 0.21 -0.72 -0.55 8.60 7.54 1smiA1 GLU 244 HA 0.01 0.16 0.30 -0.75 4.29 4.02 1smiA1 GLU 244 HB2 0.01 -0.13 0.07 -0.04 2.09 2.00 1smiA1 GLU 244 HB3 0.02 0.01 0.07 -0.04 1.99 2.05 1smiA1 GLU 244 HG2 0.02 0.03 0.13 -0.04 2.34 2.47 1smiA1 GLU 244 HG3 0.01 0.13 -0.09 -0.04 2.34 2.34 1smiA1 THR 245 H 0.01 0.11 0.13 -0.55 8.28 7.99 1smiA1 THR 245 HA 0.02 0.13 0.34 -0.75 4.39 4.13 1smiA1 THR 245 HB 0.02 0.04 0.15 -0.04 4.32 4.50 1smiA1 THR 245 HG23 0.03 0.01 0.06 -0.04 1.22 1.27 1smiA1 GLY 246 H 0.01 0.24 -0.19 -0.55 8.43 7.94 1smiA1 GLY 246 HA2 0.00 0.12 0.26 -0.51 4.01 3.88 1smiA1 GLY 246 HA3 0.01 0.07 0.51 -0.51 4.01 4.09 1smiA1 GLU 247 H 0.01 -0.10 -0.49 -0.55 8.60 7.47 1smiA1 GLU 247 HA 0.01 0.22 0.62 -0.75 4.29 4.40 1smiA1 GLU 247 HB2 0.02 0.08 0.05 -0.04 2.09 2.20 1smiA1 GLU 247 HB3 0.02 0.03 0.00 -0.04 1.99 2.00 1smiA1 GLU 247 HG2 0.02 -0.12 0.02 -0.04 2.34 2.23 1smiA1 GLU 247 HG3 0.02 0.00 -0.07 -0.04 2.34 2.26 1smiA1 PRO 248 HA 0.01 0.18 0.62 -0.51 4.44 4.74 1smiA1 PRO 248 HB2 0.02 0.15 0.02 -0.04 2.28 2.43 1smiA1 PRO 248 HB3 0.01 0.13 -0.04 -0.04 2.02 2.08 1smiA1 PRO 248 HG2 0.01 0.00 -0.04 -0.04 2.03 1.97 1smiA1 PRO 248 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 1smiA1 PRO 248 HD2 0.02 0.00 0.12 -0.04 3.68 3.78 1smiA1 PRO 248 HD3 0.01 0.15 0.25 -0.04 3.65 4.02 1smiA1 LEU 249 H 0.03 0.33 0.15 -0.55 8.37 8.34 1smiA1 LEU 249 HA 0.05 -0.03 0.66 -0.75 4.35 4.27 1smiA1 LEU 249 HB2 0.05 0.16 0.11 -0.04 1.64 1.92 1smiA1 LEU 249 HB3 0.07 -0.14 0.08 -0.04 1.64 1.61 1smiA1 LEU 249 HG 0.05 0.22 0.10 -0.04 1.64 1.97 1smiA1 LEU 249 HD13 0.09 -0.02 -0.01 -0.04 0.93 0.95 1smiA1 LEU 249 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.73 1smiA1 ASP 250 H 0.05 0.04 0.18 -0.55 8.40 8.13 1smiA1 ASP 250 HA 0.03 0.24 0.68 -0.75 4.63 4.82 1smiA1 ASP 250 HB2 0.04 -0.19 0.08 -0.04 2.71 2.59 1smiA1 ASP 250 HB3 0.03 0.11 0.15 -0.04 2.70 2.95 1smiA1 ASP 251 H 0.01 0.20 0.17 -0.55 8.40 8.23 1smiA1 ASP 251 HA 0.01 0.18 0.29 -0.75 4.63 4.36 1smiA1 ASP 251 HB2 -0.01 -0.06 0.11 -0.04 2.71 2.71 1smiA1 ASP 251 HB3 -0.02 0.05 -0.01 -0.04 2.70 2.68 1smiA1 GLU 252 H -0.01 0.08 -0.07 -0.55 8.60 8.05 1smiA1 GLU 252 HA -0.19 0.12 0.43 -0.75 4.29 3.90 1smiA1 GLU 252 HB2 -0.02 0.04 0.09 -0.04 2.09 2.15 1smiA1 GLU 252 HB3 0.03 -0.07 0.03 -0.04 1.99 1.94 1smiA1 GLU 252 HG2 -0.03 -0.00 -0.22 -0.04 2.34 2.05 1smiA1 GLU 252 HG3 -0.10 0.05 0.01 -0.04 2.34 2.26 1smiA1 ASN 253 H 0.05 0.09 -0.43 -0.55 8.53 7.69 1smiA1 ASN 253 HA 0.34 0.05 0.31 -0.75 4.76 4.71 1smiA1 ASN 253 HB2 0.15 -0.07 0.06 -0.04 2.88 2.97 1smiA1 ASN 253 HB3 0.11 0.12 0.09 -0.04 2.79 3.07 1smiA1 ASN 253 HD21 0.17 0.47 -0.28 -0.04 7.03 7.34 1smiA1 ASN 253 HD22 0.26 -0.16 -0.16 -0.04 7.74 7.63 1smiA1 ILE 254 H 0.06 0.61 -0.08 -0.55 8.25 8.29 1smiA1 ILE 254 HA 0.12 0.01 0.41 -0.75 4.18 3.97 1smiA1 ILE 254 HB 0.04 0.01 0.09 -0.04 1.89 1.99 1smiA1 ILE 254 HG12 0.08 -0.03 -0.03 -0.04 1.49 1.46 1smiA1 ILE 254 HG13 0.07 -0.11 -0.04 -0.04 1.21 1.09 1smiA1 ILE 254 HG23 0.06 -0.00 -0.21 -0.04 0.93 0.74 1smiA1 ILE 254 HD13 0.04 0.07 -0.14 -0.04 0.88 0.80 1smiA1 ARG 255 H -0.03 0.59 -0.19 -0.55 8.46 8.27 1smiA1 ARG 255 HA 0.01 0.03 0.42 -0.75 4.34 4.04 1smiA1 ARG 255 HB2 -0.25 0.13 0.13 -0.04 1.90 1.87 1smiA1 ARG 255 HB3 -0.09 -0.03 0.04 -0.04 1.80 1.67 1smiA1 ARG 255 HG2 -0.04 -0.03 0.01 -0.04 1.67 1.57 1smiA1 ARG 255 HG3 -0.06 0.24 0.06 -0.04 1.67 1.86 1smiA1 ARG 255 HD2 -0.05 -0.02 -0.04 -0.04 3.22 3.06 1smiA1 ARG 255 HD3 -0.11 -0.04 -0.03 -0.04 3.22 2.99 1smiA1 TYR 256 H 0.04 0.27 -0.49 -0.55 8.29 7.56 1smiA1 TYR 256 HA 0.08 0.05 0.33 -0.75 4.56 4.26 1smiA1 TYR 256 HB2 0.08 0.20 0.23 -0.04 3.06 3.53 1smiA1 TYR 256 HB3 0.07 0.00 -0.02 -0.04 2.98 2.99 1smiA1 TYR 256 HD2 0.06 -0.02 -0.18 -0.04 7.15 6.97 1smiA1 TYR 256 HE2 0.05 0.04 -0.12 -0.04 6.85 6.78 1smiA1 GLN 257 H 0.23 0.42 -0.10 -0.55 8.47 8.47 1smiA1 GLN 257 HA 0.27 -0.08 0.53 -0.75 4.36 4.33 1smiA1 GLN 257 HB2 0.26 0.15 0.05 -0.04 2.15 2.57 1smiA1 GLN 257 HB3 0.45 -0.04 0.06 -0.04 2.02 2.44 1smiA1 GLN 257 HG2 0.20 0.18 -0.05 -0.04 2.40 2.69 1smiA1 GLN 257 HG3 0.20 0.05 -0.01 -0.04 2.39 2.59 1smiA1 GLN 257 HE21 0.16 -0.02 0.08 -0.04 6.97 7.15 1smiA1 GLN 257 HE22 0.16 0.05 -0.00 -0.04 7.69 7.86 1smiA1 ILE 258 H 0.18 0.52 -0.25 -0.55 8.25 8.15 1smiA1 ILE 258 HA 0.20 0.05 0.51 -0.75 4.18 4.18 1smiA1 ILE 258 HB 0.03 0.14 0.22 -0.04 1.89 2.25 1smiA1 ILE 258 HG12 0.11 0.38 0.08 -0.04 1.49 2.02 1smiA1 ILE 258 HG13 0.01 -0.02 -0.00 -0.04 1.21 1.15 1smiA1 ILE 258 HG23 -0.32 -0.02 -0.10 -0.04 0.93 0.45 1smiA1 ILE 258 HD13 0.24 -0.02 -0.07 -0.04 0.88 0.98 1smiA1 ILE 259 H 0.15 0.59 -0.00 -0.55 8.25 8.44 1smiA1 ILE 259 HA 0.19 -0.00 0.26 -0.75 4.18 3.88 1smiA1 ILE 259 HB 0.21 0.13 0.16 -0.04 1.89 2.35 1smiA1 ILE 259 HG12 0.15 -0.09 -0.04 -0.04 1.49 1.47 1smiA1 ILE 259 HG13 0.12 -0.08 0.10 -0.04 1.21 1.30 1smiA1 ILE 259 HG23 0.25 -0.00 -0.10 -0.04 0.93 1.03 1smiA1 ILE 259 HD13 0.15 0.05 -0.11 -0.04 0.88 0.93 1smiA1 THR 260 H 0.17 0.36 -0.42 -0.55 8.28 7.84 1smiA1 THR 260 HA 0.00 -0.02 0.28 -0.75 4.39 3.91 1smiA1 THR 260 HB 0.05 0.09 0.22 -0.04 4.32 4.64 1smiA1 THR 260 HG23 -0.25 -0.06 -0.09 -0.04 1.22 0.78 1smiA1 PHE 261 H 0.36 0.62 -0.14 -0.55 8.34 8.63 1smiA1 PHE 261 HA 0.13 -0.04 0.44 -0.75 4.62 4.40 1smiA1 PHE 261 HB2 0.46 0.17 0.13 -0.04 3.15 3.87 1smiA1 PHE 261 HB3 0.27 -0.03 0.06 -0.04 3.06 3.32 1smiA1 PHE 261 HD2 0.16 0.26 0.09 -0.04 7.28 7.74 1smiA1 PHE 261 HE2 0.06 -0.04 -0.03 -0.04 7.38 7.33 1smiA1 PHE 261 HZ 0.15 0.02 -0.05 -0.04 7.32 7.39 1smiA1 LEU 262 H 0.18 0.52 -0.30 -0.55 8.37 8.23 1smiA1 LEU 262 HA 0.12 0.06 0.56 -0.75 4.35 4.34 1smiA1 LEU 262 HB2 0.13 0.12 0.02 -0.04 1.64 1.86 1smiA1 LEU 262 HB3 -0.40 -0.10 0.02 -0.04 1.64 1.12 1smiA1 LEU 262 HG -0.18 0.26 -0.02 -0.04 1.64 1.66 1smiA1 LEU 262 HD13 -0.28 -0.03 -0.14 -0.04 0.93 0.44 1smiA1 LEU 262 HD23 -0.16 -0.02 -0.11 -0.04 0.89 0.56 1smiA1 ILE 263 H 0.13 0.40 -0.24 -0.55 8.25 7.99 1smiA1 ILE 263 HA 0.24 0.17 0.95 -0.75 4.18 4.78 1smiA1 ILE 263 HB 0.03 0.04 0.21 -0.04 1.89 2.13 1smiA1 ILE 263 HG12 0.26 -0.03 -0.04 -0.04 1.49 1.64 1smiA1 ILE 263 HG13 0.28 0.14 -0.05 -0.04 1.21 1.53 1smiA1 ILE 263 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1smiA1 ILE 263 HD13 0.23 -0.01 -0.03 -0.04 0.88 1.04 1smiA1 GLU 264 H -0.08 0.49 0.22 -0.55 8.60 8.69 1smiA1 GLU 264 HA -0.14 0.00 0.29 -0.75 4.29 3.69 1smiA1 GLU 264 HB2 -0.21 0.10 0.17 -0.04 2.09 2.11 1smiA1 GLU 264 HB3 -0.08 0.01 -0.12 -0.04 1.99 1.76 1smiA1 GLU 264 HG2 -0.60 0.04 0.06 -0.04 2.34 1.80 1smiA1 GLU 264 HG3 0.17 0.00 0.01 -0.04 2.34 2.48 1smiA1 GLY 265 H 0.07 0.15 -0.61 -0.55 8.43 7.50 1smiA1 GLY 265 HA2 0.12 -0.05 0.38 -0.51 4.01 3.95 1smiA1 GLY 265 HA3 0.19 0.49 0.35 -0.51 4.01 4.53 1smiA1 HIS 266 H -0.06 0.40 -0.45 -0.55 8.41 7.76 1smiA1 HIS 266 HA 0.12 0.13 0.79 -0.75 4.63 4.92 1smiA1 HIS 266 HB2 0.04 -0.22 -0.52 -0.04 3.26 2.52 1smiA1 HIS 266 HB3 0.05 0.11 -0.43 -0.04 3.20 2.89 1smiA1 HIS 266 HD2 -0.00 -0.10 -0.21 -0.04 6.97 6.61 1smiA1 HIS 266 HE1 0.11 -0.04 0.13 -0.04 7.75 7.91 1smiA1 GLU 267 H -0.59 0.51 0.16 -0.55 8.60 8.14 1smiA1 GLU 267 HA -0.22 0.05 0.35 -0.75 4.29 3.71 1smiA1 GLU 267 HB2 -0.44 0.10 0.13 -0.04 2.09 1.84 1smiA1 GLU 267 HB3 -0.18 -0.02 0.10 -0.04 1.99 1.85 1smiA1 GLU 267 HG2 -0.06 -0.01 -0.14 -0.04 2.34 2.10 1smiA1 GLU 267 HG3 -0.08 -0.04 -0.00 -0.04 2.34 2.18 1smiA1 THR 268 H -0.05 0.21 -0.04 -0.55 8.28 7.84 1smiA1 THR 268 HA 0.05 0.13 0.35 -0.75 4.39 4.16 1smiA1 THR 268 HB 0.07 -0.00 -0.06 -0.04 4.32 4.28 1smiA1 THR 268 HG23 0.02 0.03 -0.10 -0.04 1.22 1.12 1smiA1 THR 269 H 0.08 0.13 -0.46 -0.55 8.28 7.48 1smiA1 THR 269 HA 0.15 0.07 0.37 -0.75 4.39 4.23 1smiA1 THR 269 HB 0.16 0.11 0.01 -0.04 4.32 4.56 1smiA1 THR 269 HG23 0.17 0.01 -0.02 -0.04 1.22 1.33 1smiA1 SER 270 H 0.09 0.44 -0.20 -0.55 8.46 8.24 1smiA1 SER 270 HA 0.10 0.03 0.38 -0.75 4.49 4.24 1smiA1 SER 270 HB2 0.11 0.05 -0.02 -0.04 3.95 4.04 1smiA1 SER 270 HB3 0.06 0.16 0.14 -0.04 3.93 4.25 1smiA1 GLY 271 H 0.07 0.52 -0.13 -0.55 8.43 8.34 1smiA1 GLY 271 HA2 -0.02 -0.08 0.49 -0.51 4.01 3.89 1smiA1 GLY 271 HA3 0.12 0.25 0.41 -0.51 4.01 4.28 1smiA1 LEU 272 H 0.16 0.53 -0.16 -0.55 8.37 8.35 1smiA1 LEU 272 HA 0.31 0.05 0.38 -0.75 4.35 4.34 1smiA1 LEU 272 HB2 0.16 -0.00 0.08 -0.04 1.64 1.84 1smiA1 LEU 272 HB3 0.16 0.07 0.16 -0.04 1.64 1.99 1smiA1 LEU 272 HG 0.17 -0.00 -0.33 -0.04 1.64 1.44 1smiA1 LEU 272 HD13 0.18 -0.02 -0.01 -0.04 0.93 1.04 1smiA1 LEU 272 HD23 0.17 -0.01 -0.09 -0.04 0.89 0.91 1smiA1 LEU 273 H 0.14 0.57 -0.12 -0.55 8.37 8.41 1smiA1 LEU 273 HA 0.15 0.04 0.47 -0.75 4.35 4.25 1smiA1 LEU 273 HB2 0.12 0.08 0.12 -0.04 1.64 1.91 1smiA1 LEU 273 HB3 0.12 -0.05 -0.08 -0.04 1.64 1.59 1smiA1 LEU 273 HG 0.12 0.02 0.06 -0.04 1.64 1.80 1smiA1 LEU 273 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.92 1smiA1 LEU 273 HD23 0.10 -0.00 0.06 -0.04 0.89 1.00 1smiA1 SER 274 H 0.09 0.64 -0.16 -0.55 8.46 8.48 1smiA1 SER 274 HA 0.17 -0.01 0.57 -0.75 4.49 4.46 1smiA1 SER 274 HB2 -0.16 0.13 0.20 -0.04 3.95 4.07 1smiA1 SER 274 HB3 -0.02 -0.06 0.03 -0.04 3.93 3.83 1smiA1 PHE 275 H 0.06 0.70 0.02 -0.55 8.34 8.57 1smiA1 PHE 275 HA -0.13 -0.03 0.48 -0.75 4.62 4.18 1smiA1 PHE 275 HB2 0.18 0.11 0.11 -0.04 3.15 3.51 1smiA1 PHE 275 HB3 0.37 -0.01 -0.03 -0.04 3.06 3.36 1smiA1 PHE 275 HD2 -0.11 0.01 -0.11 -0.04 7.28 7.03 1smiA1 PHE 275 HE2 -0.40 0.00 -0.29 -0.04 7.38 6.65 1smiA1 PHE 275 HZ -0.42 -0.06 -0.30 -0.04 7.32 6.50 1smiA1 ALA 276 H 0.28 0.71 -0.17 -0.55 8.40 8.68 1smiA1 ALA 276 HA 0.28 0.01 0.34 -0.75 4.34 4.22 1smiA1 ALA 276 HB3 0.19 0.00 0.04 -0.04 1.41 1.60 1smiA1 LEU 277 H 0.15 0.50 -0.18 -0.55 8.37 8.29 1smiA1 LEU 277 HA 0.02 0.01 0.37 -0.75 4.35 3.99 1smiA1 LEU 277 HB2 0.04 0.05 0.07 -0.04 1.64 1.76 1smiA1 LEU 277 HB3 0.30 0.07 0.07 -0.04 1.64 2.04 1smiA1 LEU 277 HG 0.05 -0.03 -0.21 -0.04 1.64 1.41 1smiA1 LEU 277 HD13 -0.67 -0.01 -0.05 -0.04 0.93 0.16 1smiA1 LEU 277 HD23 -0.26 -0.01 -0.12 -0.04 0.89 0.46 1smiA1 TYR 278 H 0.05 0.60 -0.21 -0.55 8.29 8.18 1smiA1 TYR 278 HA -0.64 -0.05 0.36 -0.75 4.56 3.47 1smiA1 TYR 278 HB2 -1.26 -0.04 0.06 -0.04 3.06 1.78 1smiA1 TYR 278 HB3 -0.53 0.12 0.21 -0.04 2.98 2.74 1smiA1 TYR 278 HD2 -1.19 0.01 -0.08 -0.04 7.15 5.84 1smiA1 TYR 278 HE2 -0.36 0.05 -0.09 -0.04 6.85 6.41 1smiA1 PHE 279 H -0.15 0.77 -0.03 -0.55 8.34 8.37 1smiA1 PHE 279 HA -0.53 0.00 0.46 -0.75 4.62 3.80 1smiA1 PHE 279 HB2 -0.98 0.09 0.05 -0.04 3.15 2.27 1smiA1 PHE 279 HB3 -2.15 -0.07 -0.05 -0.04 3.06 0.75 1smiA1 PHE 279 HD2 -0.06 0.01 -0.08 -0.04 7.28 7.11 1smiA1 PHE 279 HE2 0.33 0.01 -0.04 -0.04 7.38 7.64 1smiA1 PHE 279 HZ 0.54 0.01 -0.08 -0.04 7.32 7.76 1smiA1 LEU 280 H -0.07 0.63 -0.21 -0.55 8.37 8.18 1smiA1 LEU 280 HA 0.06 -0.01 0.56 -0.75 4.35 4.20 1smiA1 LEU 280 HB2 0.02 0.11 0.13 -0.04 1.64 1.86 1smiA1 LEU 280 HB3 0.09 -0.09 -0.04 -0.04 1.64 1.56 1smiA1 LEU 280 HG 0.10 0.18 0.01 -0.04 1.64 1.90 1smiA1 LEU 280 HD13 0.10 -0.03 -0.11 -0.04 0.93 0.85 1smiA1 LEU 280 HD23 0.24 -0.03 -0.14 -0.04 0.89 0.91 1smiA1 VAL 281 H -0.05 0.70 -0.03 -0.55 8.24 8.31 1smiA1 VAL 281 HA 0.04 0.04 0.50 -0.75 4.13 3.96 1smiA1 VAL 281 HB 0.07 -0.14 0.06 -0.04 2.12 2.07 1smiA1 VAL 281 HG13 0.10 0.02 -0.09 -0.04 0.97 0.97 1smiA1 VAL 281 HG23 0.07 0.05 0.00 -0.04 0.95 1.03 1smiA1 LYS 282 H -0.24 0.37 -0.39 -0.55 8.42 7.60 1smiA1 LYS 282 HA -0.13 0.06 0.66 -0.75 4.32 4.16 1smiA1 LYS 282 HB2 -0.38 0.07 0.10 -0.04 1.87 1.62 1smiA1 LYS 282 HB3 -0.17 -0.07 0.13 -0.04 1.79 1.64 1smiA1 LYS 282 HG2 -0.93 0.15 -0.00 -0.04 1.46 0.64 1smiA1 LYS 282 HG3 -0.89 -0.07 -0.02 -0.04 1.46 0.45 1smiA1 LYS 282 HD2 -0.13 -0.03 0.05 -0.04 1.69 1.54 1smiA1 LYS 282 HD3 -0.15 0.01 -0.05 -0.04 1.68 1.45 1smiA1 LYS 282 HE2 -0.14 -0.08 -0.03 -0.04 2.99 2.70 1smiA1 LYS 282 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.90 1smiA1 ASN 283 H -0.03 0.34 -0.56 -0.55 8.53 7.73 1smiA1 ASN 283 HA -0.00 0.11 0.83 -0.75 4.76 4.94 1smiA1 ASN 283 HB2 0.15 0.12 0.24 -0.04 2.88 3.35 1smiA1 ASN 283 HB3 0.16 -0.19 0.22 -0.04 2.79 2.94 1smiA1 ASN 283 HD21 0.16 -0.07 -0.05 -0.04 7.03 7.03 1smiA1 ASN 283 HD22 -0.01 0.69 0.06 -0.04 7.74 8.44 1smiA1 PRO 284 HA 0.07 0.13 0.33 -0.51 4.44 4.46 1smiA1 PRO 284 HB2 -0.05 -0.02 0.04 -0.04 2.28 2.22 1smiA1 PRO 284 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 1smiA1 PRO 284 HG2 -0.06 0.02 0.06 -0.04 2.03 2.01 1smiA1 PRO 284 HG3 -0.01 0.15 0.07 -0.04 2.03 2.21 1smiA1 PRO 284 HD2 -0.12 0.07 0.09 -0.04 3.68 3.67 1smiA1 PRO 284 HD3 -0.04 0.26 -0.46 -0.04 3.65 3.37 1smiA1 HIS 285 H -0.10 0.14 -0.23 -0.55 8.41 7.67 1smiA1 HIS 285 HA 0.06 0.09 0.59 -0.75 4.63 4.62 1smiA1 HIS 285 HB2 0.07 0.03 0.05 -0.04 3.26 3.37 1smiA1 HIS 285 HB3 0.05 0.01 0.07 -0.04 3.20 3.28 1smiA1 HIS 285 HD2 0.04 0.01 -0.12 -0.04 6.97 6.87 1smiA1 HIS 285 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 1smiA1 VAL 286 H 0.18 0.38 -0.01 -0.55 8.24 8.25 1smiA1 VAL 286 HA 0.28 0.02 0.57 -0.75 4.13 4.24 1smiA1 VAL 286 HB 0.28 0.23 0.22 -0.04 2.12 2.81 1smiA1 VAL 286 HG13 0.42 -0.02 -0.08 -0.04 0.97 1.25 1smiA1 VAL 286 HG23 0.27 -0.00 0.09 -0.04 0.95 1.27 1smiA1 LEU 287 H 0.17 0.51 -0.03 -0.55 8.37 8.47 1smiA1 LEU 287 HA 0.19 -0.01 0.41 -0.75 4.35 4.18 1smiA1 LEU 287 HB2 0.13 0.16 0.02 -0.04 1.64 1.91 1smiA1 LEU 287 HB3 0.13 0.09 0.14 -0.04 1.64 1.96 1smiA1 LEU 287 HG 0.16 0.01 -0.13 -0.04 1.64 1.64 1smiA1 LEU 287 HD13 0.20 -0.03 0.00 -0.04 0.93 1.06 1smiA1 LEU 287 HD23 0.17 -0.02 -0.07 -0.04 0.89 0.92 1smiA1 GLN 288 H 0.15 0.56 -0.11 -0.55 8.47 8.52 1smiA1 GLN 288 HA 0.10 0.04 0.38 -0.75 4.36 4.13 1smiA1 GLN 288 HB2 0.12 0.08 0.18 -0.04 2.15 2.49 1smiA1 GLN 288 HB3 0.09 0.07 0.16 -0.04 2.02 2.29 1smiA1 GLN 288 HG2 0.05 -0.02 0.02 -0.04 2.40 2.40 1smiA1 GLN 288 HG3 0.03 -0.02 -0.13 -0.04 2.39 2.23 1smiA1 GLN 288 HE21 0.05 0.06 0.03 -0.04 6.97 7.07 1smiA1 GLN 288 HE22 0.04 -0.09 0.11 -0.04 7.69 7.71 1smiA1 LYS 289 H 0.09 0.43 -0.26 -0.55 8.42 8.13 1smiA1 LYS 289 HA -0.05 0.02 0.37 -0.75 4.32 3.91 1smiA1 LYS 289 HB2 -0.11 0.04 0.15 -0.04 1.87 1.91 1smiA1 LYS 289 HB3 -0.11 0.11 0.15 -0.04 1.79 1.91 1smiA1 LYS 289 HG2 -0.91 -0.05 -0.20 -0.04 1.46 0.26 1smiA1 LYS 289 HG3 -0.31 -0.03 0.07 -0.04 1.46 1.14 1smiA1 LYS 289 HD2 -0.30 0.02 0.01 -0.04 1.69 1.39 1smiA1 LYS 289 HD3 -1.09 -0.01 -0.02 -0.04 1.68 0.52 1smiA1 LYS 289 HE2 -0.66 -0.04 -0.02 -0.04 2.99 2.22 1smiA1 LYS 289 HE3 -0.27 0.01 -0.00 -0.04 2.99 2.69 1smiA1 ALA 290 H 0.22 0.57 -0.13 -0.55 8.40 8.51 1smiA1 ALA 290 HA 0.32 -0.09 0.47 -0.75 4.34 4.28 1smiA1 ALA 290 HB3 0.28 0.01 0.05 -0.04 1.41 1.71 1smiA1 ALA 291 H 0.14 0.73 -0.03 -0.55 8.40 8.70 1smiA1 ALA 291 HA 0.12 0.01 0.34 -0.75 4.34 4.05 1smiA1 ALA 291 HB3 0.11 0.03 0.11 -0.04 1.41 1.62 1smiA1 GLU 292 H 0.05 0.55 -0.21 -0.55 8.60 8.45 1smiA1 GLU 292 HA 0.02 0.03 0.49 -0.75 4.29 4.07 1smiA1 GLU 292 HB2 0.01 0.21 0.18 -0.04 2.09 2.44 1smiA1 GLU 292 HB3 -0.01 0.03 0.13 -0.04 1.99 2.09 1smiA1 GLU 292 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.21 1smiA1 GLU 292 HG3 0.00 -0.01 0.07 -0.04 2.34 2.36 1smiA1 GLU 293 H 0.04 0.49 -0.07 -0.55 8.60 8.51 1smiA1 GLU 293 HA 0.02 0.01 0.48 -0.75 4.29 4.05 1smiA1 GLU 293 HB2 0.05 0.02 0.17 -0.04 2.09 2.29 1smiA1 GLU 293 HB3 0.11 0.13 0.15 -0.04 1.99 2.33 1smiA1 GLU 293 HG2 0.06 0.04 -0.16 -0.04 2.34 2.24 1smiA1 GLU 293 HG3 0.05 0.03 0.10 -0.04 2.34 2.48 1smiA1 ALA 294 H 0.07 0.53 -0.19 -0.55 8.40 8.27 1smiA1 ALA 294 HA 0.05 -0.08 0.39 -0.75 4.34 3.95 1smiA1 ALA 294 HB3 0.07 0.07 0.05 -0.04 1.41 1.56 1smiA1 ALA 295 H 0.02 0.47 -0.23 -0.55 8.40 8.11 1smiA1 ALA 295 HA -0.03 0.11 0.30 -0.75 4.34 3.96 1smiA1 ALA 295 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1smiA1 ARG 296 H 0.01 0.37 -0.15 -0.55 8.46 8.13 1smiA1 ARG 296 HA -0.00 0.10 0.43 -0.75 4.34 4.11 1smiA1 ARG 296 HB2 0.00 -0.07 0.07 -0.04 1.90 1.86 1smiA1 ARG 296 HB3 0.00 0.01 0.08 -0.04 1.80 1.85 1smiA1 ARG 296 HG2 0.01 0.11 0.13 -0.04 1.67 1.88 1smiA1 ARG 296 HG3 0.01 -0.02 -0.19 -0.04 1.67 1.43 1smiA1 ARG 296 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.11 1smiA1 ARG 296 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1smiA1 VAL 297 H 0.02 0.42 -0.28 -0.55 8.24 7.86 1smiA1 VAL 297 HA 0.01 0.03 0.58 -0.75 4.13 4.00 1smiA1 VAL 297 HB 0.03 0.13 0.10 -0.04 2.12 2.33 1smiA1 VAL 297 HG13 0.02 -0.06 -0.15 -0.04 0.97 0.74 1smiA1 VAL 297 HG23 0.03 -0.02 -0.01 -0.04 0.95 0.90 1smiA1 LEU 298 H 0.01 0.74 -0.05 -0.55 8.37 8.53 1smiA1 LEU 298 HA 0.02 -0.10 0.53 -0.75 4.35 4.06 1smiA1 LEU 298 HB2 0.00 0.16 0.14 -0.04 1.64 1.90 1smiA1 LEU 298 HB3 0.03 -0.04 -0.01 -0.04 1.64 1.58 1smiA1 LEU 298 HG 0.03 0.06 0.03 -0.04 1.64 1.71 1smiA1 LEU 298 HD13 0.05 0.01 -0.16 -0.04 0.93 0.79 1smiA1 LEU 298 HD23 0.03 -0.04 -0.20 -0.04 0.89 0.64 1smiA1 VAL 299 H 0.01 0.28 0.02 -0.55 8.24 8.00 1smiA1 VAL 299 HA -0.00 0.20 0.32 -0.75 4.13 3.89 1smiA1 VAL 299 HB 0.00 -0.06 0.06 -0.04 2.12 2.07 1smiA1 VAL 299 HG13 0.00 0.03 -0.14 -0.04 0.97 0.82 1smiA1 VAL 299 HG23 0.01 -0.01 0.00 -0.04 0.95 0.91 1smiA1 ASP 300 H 0.02 -0.06 -0.16 -0.55 8.40 7.66 1smiA1 ASP 300 HA 0.02 0.14 0.65 -0.75 4.63 4.68 1smiA1 ASP 300 HB2 0.04 0.05 0.02 -0.04 2.71 2.78 1smiA1 ASP 300 HB3 0.03 -0.03 0.07 -0.04 2.70 2.73 1smiA1 PRO 301 HA 0.05 0.26 0.34 -0.51 4.44 4.58 1smiA1 PRO 301 HB2 0.03 -0.13 -0.07 -0.04 2.28 2.06 1smiA1 PRO 301 HB3 0.02 0.10 -0.48 -0.04 2.02 1.62 1smiA1 PRO 301 HG2 0.02 -0.04 0.01 -0.04 2.03 1.98 1smiA1 PRO 301 HG3 0.02 0.11 -0.03 -0.04 2.03 2.10 1smiA1 PRO 301 HD2 0.03 0.01 0.17 -0.04 3.68 3.84 1smiA1 PRO 301 HD3 0.02 0.16 0.19 -0.04 3.65 3.97 1smiA1 VAL 302 H 0.04 0.08 -0.11 -0.55 8.24 7.70 1smiA1 VAL 302 HA 0.06 0.27 0.71 -0.75 4.13 4.41 1smiA1 VAL 302 HB 0.04 0.07 0.05 -0.04 2.12 2.25 1smiA1 VAL 302 HG13 0.01 -0.04 -0.03 -0.04 0.97 0.87 1smiA1 VAL 302 HG23 0.05 -0.03 -0.08 -0.04 0.95 0.84 1smiA1 PRO 303 HA 0.08 0.04 0.48 -0.51 4.44 4.54 1smiA1 PRO 303 HB2 0.16 -0.01 -0.06 -0.04 2.28 2.32 1smiA1 PRO 303 HB3 0.08 0.03 0.02 -0.04 2.02 2.10 1smiA1 PRO 303 HG2 0.05 0.04 0.04 -0.04 2.03 2.12 1smiA1 PRO 303 HG3 0.07 0.15 -0.01 -0.04 2.03 2.20 1smiA1 PRO 303 HD2 0.05 0.04 0.16 -0.04 3.68 3.88 1smiA1 PRO 303 HD3 0.06 0.20 0.19 -0.04 3.65 4.05 1smiA1 SER 304 H 0.07 0.08 0.17 -0.55 8.46 8.24 1smiA1 SER 304 HA 0.13 0.26 0.79 -0.75 4.49 4.92 1smiA1 SER 304 HB2 0.01 -0.05 0.19 -0.04 3.95 4.06 1smiA1 SER 304 HB3 0.05 0.15 0.11 -0.04 3.93 4.19 1smiA1 TYR 305 H -0.22 0.20 0.16 -0.55 8.29 7.87 1smiA1 TYR 305 HA -0.48 0.15 0.44 -0.75 4.56 3.92 1smiA1 TYR 305 HB2 -0.46 0.07 0.16 -0.04 3.06 2.78 1smiA1 TYR 305 HB3 -0.20 -0.04 0.16 -0.04 2.98 2.87 1smiA1 TYR 305 HD2 -0.10 0.02 -0.10 -0.04 7.15 6.93 1smiA1 TYR 305 HE2 -0.21 0.01 -0.14 -0.04 6.85 6.47 1smiA1 LYS 306 H 0.05 0.05 -0.08 -0.55 8.42 7.88 1smiA1 LYS 306 HA -0.01 0.11 0.30 -0.75 4.32 3.96 1smiA1 LYS 306 HB2 0.07 -0.01 0.10 -0.04 1.87 1.98 1smiA1 LYS 306 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 1smiA1 LYS 306 HG2 0.02 0.05 -0.11 -0.04 1.46 1.38 1smiA1 LYS 306 HG3 0.04 0.02 0.02 -0.04 1.46 1.49 1smiA1 LYS 306 HD2 0.03 -0.01 0.00 -0.04 1.69 1.66 1smiA1 LYS 306 HD3 0.02 0.04 -0.02 -0.04 1.68 1.69 1smiA1 LYS 306 HE2 0.03 0.03 -0.01 -0.04 2.99 3.01 1smiA1 LYS 306 HE3 0.06 -0.04 0.00 -0.04 2.99 2.97 1smiA1 GLN 307 H -0.01 -0.01 -0.27 -0.55 8.47 7.64 1smiA1 GLN 307 HA 0.00 0.12 0.41 -0.75 4.36 4.13 1smiA1 GLN 307 HB2 0.03 -0.10 0.13 -0.04 2.15 2.16 1smiA1 GLN 307 HB3 0.02 0.10 -0.09 -0.04 2.02 2.01 1smiA1 GLN 307 HG2 0.02 0.31 0.10 -0.04 2.40 2.78 1smiA1 GLN 307 HG3 0.02 -0.11 0.04 -0.04 2.39 2.30 1smiA1 GLN 307 HE21 0.03 -0.02 0.08 -0.04 6.97 7.01 1smiA1 GLN 307 HE22 0.02 0.10 0.10 -0.04 7.69 7.86 1smiA1 VAL 308 H -0.04 0.43 -0.26 -0.55 8.24 7.82 1smiA1 VAL 308 HA -0.04 0.03 0.24 -0.75 4.13 3.61 1smiA1 VAL 308 HB -0.11 0.13 0.13 -0.04 2.12 2.23 1smiA1 VAL 308 HG13 -0.43 -0.01 -0.10 -0.04 0.97 0.39 1smiA1 VAL 308 HG23 0.02 0.02 -0.01 -0.04 0.95 0.94 1smiA1 LYS 309 H -0.13 0.30 -0.38 -0.55 8.42 7.66 1smiA1 LYS 309 HA -0.05 0.05 0.41 -0.75 4.32 3.98 1smiA1 LYS 309 HB2 -0.07 0.12 0.06 -0.04 1.87 1.94 1smiA1 LYS 309 HB3 -0.04 -0.04 0.07 -0.04 1.79 1.73 1smiA1 LYS 309 HG2 -0.45 0.36 0.05 -0.04 1.46 1.39 1smiA1 LYS 309 HG3 -0.26 -0.09 -0.04 -0.04 1.46 1.03 1smiA1 LYS 309 HD2 -0.08 0.02 -0.12 -0.04 1.69 1.47 1smiA1 LYS 309 HD3 -0.44 -0.04 -0.05 -0.04 1.68 1.11 1smiA1 LYS 309 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1smiA1 LYS 309 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1smiA1 GLN 310 H -0.02 0.48 -0.34 -0.55 8.47 8.04 1smiA1 GLN 310 HA 0.01 0.08 0.61 -0.75 4.36 4.31 1smiA1 GLN 310 HB2 0.01 0.11 0.09 -0.04 2.15 2.31 1smiA1 GLN 310 HB3 0.02 -0.08 0.15 -0.04 2.02 2.07 1smiA1 GLN 310 HG2 0.01 -0.05 -0.03 -0.04 2.40 2.28 1smiA1 GLN 310 HG3 -0.00 0.26 0.05 -0.04 2.39 2.66 1smiA1 GLN 310 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 1smiA1 GLN 310 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1smiA1 LEU 311 H 0.00 0.44 -0.42 -0.55 8.37 7.85 1smiA1 LEU 311 HA 0.05 0.03 0.48 -0.75 4.35 4.16 1smiA1 LEU 311 HB2 0.01 0.20 0.17 -0.04 1.64 1.98 1smiA1 LEU 311 HB3 0.05 -0.18 0.12 -0.04 1.64 1.59 1smiA1 LEU 311 HG 0.01 0.14 -0.06 -0.04 1.64 1.69 1smiA1 LEU 311 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 1smiA1 LEU 311 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.79 1smiA1 LYS 312 H 0.06 0.54 0.06 -0.55 8.42 8.52 1smiA1 LYS 312 HA 0.05 0.12 0.28 -0.75 4.32 4.02 1smiA1 LYS 312 HB2 0.06 0.13 0.11 -0.04 1.87 2.13 1smiA1 LYS 312 HB3 0.10 -0.09 0.13 -0.04 1.79 1.89 1smiA1 LYS 312 HG2 0.09 -0.02 -0.11 -0.04 1.46 1.38 1smiA1 LYS 312 HG3 0.06 0.02 0.03 -0.04 1.46 1.52 1smiA1 LYS 312 HD2 0.05 0.01 0.03 -0.04 1.69 1.73 1smiA1 LYS 312 HD3 0.06 -0.02 0.03 -0.04 1.68 1.70 1smiA1 LYS 312 HE2 0.05 -0.01 0.04 -0.04 2.99 3.02 1smiA1 LYS 312 HE3 0.07 -0.06 0.01 -0.04 2.99 2.97 1smiA1 TYR 313 H 0.20 0.15 -0.02 -0.55 8.29 8.06 1smiA1 TYR 313 HA 0.04 0.10 0.36 -0.75 4.56 4.30 1smiA1 TYR 313 HB2 0.04 0.04 0.07 -0.04 3.06 3.17 1smiA1 TYR 313 HB3 0.05 0.04 0.01 -0.04 2.98 3.04 1smiA1 TYR 313 HD2 0.05 0.03 -0.15 -0.04 7.15 7.04 1smiA1 TYR 313 HE2 0.06 0.06 -0.05 -0.04 6.85 6.88 1smiA1 VAL 314 H 0.14 0.09 -0.28 -0.55 8.24 7.64 1smiA1 VAL 314 HA 0.05 0.03 0.46 -0.75 4.13 3.92 1smiA1 VAL 314 HB 0.06 0.13 0.07 -0.04 2.12 2.33 1smiA1 VAL 314 HG13 0.07 0.01 -0.05 -0.04 0.97 0.95 1smiA1 VAL 314 HG23 0.12 -0.00 -0.01 -0.04 0.95 1.01 1smiA1 GLY 315 H 0.02 0.49 -0.32 -0.55 8.43 8.07 1smiA1 GLY 315 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1smiA1 GLY 315 HA3 0.01 0.11 0.27 -0.51 4.01 3.88 1smiA1 MET 316 H -0.08 0.39 -0.16 -0.55 8.47 8.06 1smiA1 MET 316 HA -0.16 0.06 0.50 -0.75 4.52 4.16 1smiA1 MET 316 HB2 -0.31 0.04 0.13 -0.04 2.15 1.97 1smiA1 MET 316 HB3 -0.18 0.02 -0.09 -0.04 2.03 1.74 1smiA1 MET 316 HG2 0.09 0.01 -0.29 -0.04 2.63 2.40 1smiA1 MET 316 HG3 0.02 0.06 -0.06 -0.04 2.56 2.54 1smiA1 MET 316 HE3 0.15 -0.02 -0.23 -0.04 2.10 1.95 1smiA1 VAL 317 H -0.29 0.65 -0.08 -0.55 8.24 7.98 1smiA1 VAL 317 HA -0.15 -0.02 0.46 -0.75 4.13 3.67 1smiA1 VAL 317 HB -0.01 0.18 0.17 -0.04 2.12 2.42 1smiA1 VAL 317 HG13 0.27 -0.01 -0.18 -0.04 0.97 1.01 1smiA1 VAL 317 HG23 -0.15 0.02 -0.02 -0.04 0.95 0.76 1smiA1 LEU 318 H -0.01 0.58 -0.16 -0.55 8.37 8.23 1smiA1 LEU 318 HA 0.12 0.00 0.41 -0.75 4.35 4.13 1smiA1 LEU 318 HB2 0.04 0.12 0.10 -0.04 1.64 1.86 1smiA1 LEU 318 HB3 0.10 -0.08 -0.04 -0.04 1.64 1.58 1smiA1 LEU 318 HG 0.07 0.16 0.00 -0.04 1.64 1.83 1smiA1 LEU 318 HD13 0.06 -0.01 -0.25 -0.04 0.93 0.69 1smiA1 LEU 318 HD23 0.13 -0.02 -0.10 -0.04 0.89 0.86 1smiA1 ASN 319 H -0.19 0.61 -0.20 -0.55 8.53 8.21 1smiA1 ASN 319 HA -0.03 -0.03 0.37 -0.75 4.76 4.32 1smiA1 ASN 319 HB2 -0.83 0.12 0.18 -0.04 2.88 2.31 1smiA1 ASN 319 HB3 -1.90 -0.03 -0.04 -0.04 2.79 0.78 1smiA1 ASN 319 HD21 0.03 -0.07 -0.05 -0.04 7.03 6.90 1smiA1 ASN 319 HD22 -0.20 0.03 -0.05 -0.04 7.74 7.48 1smiA1 GLU 320 H -0.34 0.50 -0.33 -0.55 8.60 7.88 1smiA1 GLU 320 HA -0.19 0.06 0.44 -0.75 4.29 3.84 1smiA1 GLU 320 HB2 -0.24 0.03 -0.00 -0.04 2.09 1.84 1smiA1 GLU 320 HB3 -0.55 0.07 0.09 -0.04 1.99 1.57 1smiA1 GLU 320 HG2 -1.22 -0.16 -0.36 -0.04 2.34 0.56 1smiA1 GLU 320 HG3 -0.90 0.03 -0.22 -0.04 2.34 1.21 1smiA1 ALA 321 H 0.12 0.56 -0.18 -0.55 8.40 8.35 1smiA1 ALA 321 HA 0.21 0.02 0.45 -0.75 4.34 4.27 1smiA1 ALA 321 HB3 0.37 -0.00 -0.02 -0.04 1.41 1.71 1smiA1 LEU 322 H 0.06 0.53 -0.21 -0.55 8.37 8.21 1smiA1 LEU 322 HA 0.03 -0.01 0.25 -0.75 4.35 3.87 1smiA1 LEU 322 HB2 0.12 0.15 0.08 -0.04 1.64 1.95 1smiA1 LEU 322 HB3 -0.11 -0.11 -0.04 -0.04 1.64 1.34 1smiA1 LEU 322 HG 0.08 0.14 0.00 -0.04 1.64 1.82 1smiA1 LEU 322 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.75 1smiA1 LEU 322 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 1smiA1 ARG 323 H -0.02 0.36 -0.43 -0.55 8.46 7.81 1smiA1 ARG 323 HA -0.20 -0.05 0.43 -0.75 4.34 3.76 1smiA1 ARG 323 HB2 -0.16 -0.03 0.10 -0.04 1.90 1.76 1smiA1 ARG 323 HB3 -0.28 0.10 0.16 -0.04 1.80 1.73 1smiA1 ARG 323 HG2 -0.57 0.11 -0.10 -0.04 1.67 1.06 1smiA1 ARG 323 HG3 -0.89 -0.11 0.08 -0.04 1.67 0.71 1smiA1 ARG 323 HD2 -2.19 0.09 0.05 -0.04 3.22 1.14 1smiA1 ARG 323 HD3 -1.44 -0.11 -0.01 -0.04 3.22 1.62 1smiA1 LEU 324 H -0.21 0.38 -0.17 -0.55 8.37 7.83 1smiA1 LEU 324 HA -0.52 0.13 0.42 -0.75 4.35 3.62 1smiA1 LEU 324 HB2 -0.27 -0.02 0.08 -0.04 1.64 1.39 1smiA1 LEU 324 HB3 -0.60 -0.09 -0.08 -0.04 1.64 0.83 1smiA1 LEU 324 HG -0.34 -0.01 -0.06 -0.04 1.64 1.19 1smiA1 LEU 324 HD13 -0.34 0.01 -0.18 -0.04 0.93 0.38 1smiA1 LEU 324 HD23 -0.27 0.05 -0.00 -0.04 0.89 0.63 1smiA1 TRP 325 H -0.11 0.54 -0.19 -0.55 7.97 7.67 1smiA1 TRP 325 HA -0.21 0.18 0.74 -0.75 4.62 4.58 1smiA1 TRP 325 HB2 -1.16 -0.00 0.03 -0.04 3.23 2.06 1smiA1 TRP 325 HB3 -1.20 -0.09 -0.06 -0.04 3.23 1.84 1smiA1 TRP 325 HD1 0.17 -0.01 -0.13 -0.04 7.22 7.20 1smiA1 TRP 325 HE1 0.15 -0.01 -0.11 -0.04 10.20 10.19 1smiA1 TRP 325 HE3 -0.14 -0.00 -0.04 -0.04 7.59 7.37 1smiA1 TRP 325 HZ2 0.00 -0.02 -0.07 -0.04 7.44 7.31 1smiA1 TRP 325 HZ3 -0.05 -0.10 -0.07 -0.04 7.13 6.87 1smiA1 TRP 325 HH2 -0.02 -0.06 -0.05 -0.04 7.19 7.02 1smiA1 PRO 326 HA -0.02 -0.06 0.44 -0.51 4.44 4.29 1smiA1 PRO 326 HB2 -0.05 -0.02 -0.09 -0.04 2.28 2.07 1smiA1 PRO 326 HB3 0.00 0.08 0.03 -0.04 2.02 2.10 1smiA1 PRO 326 HG2 -0.04 -0.12 -0.01 -0.04 2.03 1.82 1smiA1 PRO 326 HG3 -0.19 0.00 -0.28 -0.04 2.03 1.52 1smiA1 PRO 326 HD2 -0.14 0.14 -0.17 -0.04 3.68 3.47 1smiA1 PRO 326 HD3 -0.01 0.50 -0.42 -0.04 3.65 3.69 1smiA1 THR 327 H 0.03 0.10 0.16 -0.55 8.28 8.02 1smiA1 THR 327 HA 0.16 0.12 0.30 -0.75 4.39 4.21 1smiA1 THR 327 HB 0.14 -0.07 0.23 -0.04 4.32 4.57 1smiA1 THR 327 HG23 0.34 0.00 -0.08 -0.04 1.22 1.43 1smiA1 ALA 328 H 0.01 0.19 -0.29 -0.55 8.40 7.77 1smiA1 ALA 328 HA 0.06 0.11 0.64 -0.75 4.34 4.40 1smiA1 ALA 328 HB3 0.08 0.02 0.10 -0.04 1.41 1.56 1smiA1 PRO 329 HA 0.01 0.15 0.09 -0.51 4.44 4.19 1smiA1 PRO 329 HB2 0.05 -0.06 -0.00 -0.04 2.28 2.23 1smiA1 PRO 329 HB3 0.10 0.23 -0.01 -0.04 2.02 2.30 1smiA1 PRO 329 HG2 0.05 -0.02 -0.08 -0.04 2.03 1.94 1smiA1 PRO 329 HG3 0.08 -0.03 -0.10 -0.04 2.03 1.94 1smiA1 PRO 329 HD2 0.06 0.04 -0.03 -0.04 3.68 3.71 1smiA1 PRO 329 HD3 0.07 0.19 -0.30 -0.04 3.65 3.57 1smiA1 ALA 330 H 0.06 0.20 -0.17 -0.55 8.40 7.95 1smiA1 ALA 330 HA -0.09 0.30 0.82 -0.75 4.34 4.62 1smiA1 ALA 330 HB3 -0.01 -0.03 -0.05 -0.04 1.41 1.27 1smiA1 PHE 331 H -0.47 0.35 0.28 -0.55 8.34 7.95 1smiA1 PHE 331 HA -0.06 0.12 0.49 -0.75 4.62 4.42 1smiA1 PHE 331 HB2 -0.12 0.04 0.17 -0.04 3.15 3.19 1smiA1 PHE 331 HB3 -0.08 0.09 0.08 -0.04 3.06 3.11 1smiA1 PHE 331 HD2 -0.09 0.07 -0.22 -0.04 7.28 7.00 1smiA1 PHE 331 HE2 -0.09 0.08 -0.13 -0.04 7.38 7.20 1smiA1 PHE 331 HZ -0.06 0.04 -0.17 -0.04 7.32 7.08 1smiA1 SER 332 H 0.06 0.25 0.24 -0.55 8.46 8.46 1smiA1 SER 332 HA -0.13 0.27 1.01 -0.75 4.49 4.88 1smiA1 SER 332 HB2 -0.07 -0.09 -0.03 -0.04 3.95 3.71 1smiA1 SER 332 HB3 -0.06 0.10 0.07 -0.04 3.93 4.01 1smiA1 LEU 333 H -0.07 0.83 0.48 -0.55 8.37 9.06 1smiA1 LEU 333 HA 0.05 0.20 0.91 -0.75 4.35 4.75 1smiA1 LEU 333 HB2 -0.14 -0.07 0.02 -0.04 1.64 1.42 1smiA1 LEU 333 HB3 -0.02 0.08 -0.02 -0.04 1.64 1.64 1smiA1 LEU 333 HG 0.03 -0.13 -0.51 -0.04 1.64 0.99 1smiA1 LEU 333 HD13 -0.12 0.05 -0.24 -0.04 0.93 0.59 1smiA1 LEU 333 HD23 0.07 0.02 -0.26 -0.04 0.89 0.68 1smiA1 TYR 334 H -0.01 0.59 0.23 -0.55 8.29 8.55 1smiA1 TYR 334 HA 0.10 0.37 0.65 -0.75 4.56 4.92 1smiA1 TYR 334 HB2 0.09 0.13 -0.07 -0.04 3.06 3.17 1smiA1 TYR 334 HB3 0.13 -0.07 -0.13 -0.04 2.98 2.88 1smiA1 TYR 334 HD2 0.14 0.08 -0.37 -0.04 7.15 6.95 1smiA1 TYR 334 HE2 0.16 0.06 -0.11 -0.04 6.85 6.92 1smiA1 ALA 335 H 0.23 0.46 0.04 -0.55 8.40 8.58 1smiA1 ALA 335 HA -0.22 0.21 0.75 -0.75 4.34 4.33 1smiA1 ALA 335 HB3 0.05 0.05 0.02 -0.04 1.41 1.49 1smiA1 LYS 336 H -0.32 0.72 0.32 -0.55 8.42 8.58 1smiA1 LYS 336 HA 0.02 0.00 0.46 -0.75 4.32 4.05 1smiA1 LYS 336 HB2 -0.21 0.13 0.02 -0.04 1.87 1.78 1smiA1 LYS 336 HB3 -0.09 -0.03 -0.01 -0.04 1.79 1.61 1smiA1 LYS 336 HG2 -0.17 -0.07 -0.08 -0.04 1.46 1.10 1smiA1 LYS 336 HG3 -0.37 -0.02 -0.16 -0.04 1.46 0.88 1smiA1 LYS 336 HD2 -0.14 0.00 -0.34 -0.04 1.69 1.17 1smiA1 LYS 336 HD3 -0.16 -0.01 -0.66 -0.04 1.68 0.80 1smiA1 LYS 336 HE2 -0.06 0.05 -0.10 -0.04 2.99 2.85 1smiA1 LYS 336 HE3 -0.07 -0.00 -0.09 -0.04 2.99 2.79 1smiA1 GLU 337 H -0.16 0.31 -0.08 -0.55 8.60 8.12 1smiA1 GLU 337 HA -0.03 0.07 0.64 -0.75 4.29 4.21 1smiA1 GLU 337 HB2 -0.09 0.08 -0.06 -0.04 2.09 1.98 1smiA1 GLU 337 HB3 -0.05 -0.06 0.13 -0.04 1.99 1.97 1smiA1 GLU 337 HG2 -0.07 -0.07 -0.61 -0.04 2.34 1.55 1smiA1 GLU 337 HG3 -0.06 -0.01 -0.07 -0.04 2.34 2.17 1smiA1 ASP 338 H -0.03 0.08 0.17 -0.55 8.40 8.07 1smiA1 ASP 338 HA -0.01 0.13 0.59 -0.75 4.63 4.58 1smiA1 ASP 338 HB2 -0.02 -0.02 0.17 -0.04 2.71 2.79 1smiA1 ASP 338 HB3 -0.01 0.06 0.02 -0.04 2.70 2.73 1smiA1 THR 339 H -0.00 0.64 0.40 -0.55 8.28 8.77 1smiA1 THR 339 HA -0.03 0.05 0.48 -0.75 4.39 4.14 1smiA1 THR 339 HB -0.15 0.19 -0.38 -0.04 4.32 3.94 1smiA1 THR 339 HG23 -0.13 -0.01 -0.21 -0.04 1.22 0.82 1smiA1 VAL 340 H 0.02 0.21 0.12 -0.55 8.24 8.04 1smiA1 VAL 340 HA 0.07 0.24 0.83 -0.75 4.13 4.51 1smiA1 VAL 340 HB 0.02 -0.02 0.02 -0.04 2.12 2.10 1smiA1 VAL 340 HG13 0.01 -0.02 -0.44 -0.04 0.97 0.49 1smiA1 VAL 340 HG23 0.01 0.01 -0.19 -0.04 0.95 0.74 1smiA1 LEU 341 H 0.14 0.88 0.13 -0.55 8.37 8.96 1smiA1 LEU 341 HA 0.15 0.11 0.79 -0.75 4.35 4.65 1smiA1 LEU 341 HB2 0.16 0.06 0.01 -0.04 1.64 1.83 1smiA1 LEU 341 HB3 0.21 0.03 0.14 -0.04 1.64 1.97 1smiA1 LEU 341 HG 0.09 -0.04 -0.14 -0.04 1.64 1.51 1smiA1 LEU 341 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.87 1smiA1 LEU 341 HD23 -0.08 0.01 -0.09 -0.04 0.89 0.69 1smiA1 GLY 342 H 0.08 0.23 0.11 -0.55 8.43 8.31 1smiA1 GLY 342 HA2 0.05 0.07 0.28 -0.51 4.01 3.90 1smiA1 GLY 342 HA3 0.10 0.08 0.22 -0.51 4.01 3.90 1smiA1 GLY 343 H 0.03 0.07 -0.50 -0.55 8.43 7.48 1smiA1 GLY 343 HA2 -0.01 -0.02 0.14 -0.51 4.01 3.61 1smiA1 GLY 343 HA3 -0.02 0.09 0.39 -0.51 4.01 3.96 1smiA1 GLU 344 H -0.08 0.25 -0.37 -0.55 8.60 7.85 1smiA1 GLU 344 HA -0.18 0.25 0.88 -0.75 4.29 4.48 1smiA1 GLU 344 HB2 -1.08 -0.02 -0.06 -0.04 2.09 0.89 1smiA1 GLU 344 HB3 -0.51 -0.09 0.13 -0.04 1.99 1.48 1smiA1 GLU 344 HG2 -0.15 0.19 -0.37 -0.04 2.34 1.97 1smiA1 GLU 344 HG3 -0.16 0.24 -0.25 -0.04 2.34 2.13 1smiA1 TYR 345 H 0.02 0.41 0.12 -0.55 8.29 8.29 1smiA1 TYR 345 HA 0.02 0.33 0.98 -0.75 4.56 5.13 1smiA1 TYR 345 HB2 0.02 -0.11 0.18 -0.04 3.06 3.11 1smiA1 TYR 345 HB3 0.01 0.06 0.02 -0.04 2.98 3.04 1smiA1 TYR 345 HD2 0.01 0.04 -0.11 -0.04 7.15 7.05 1smiA1 TYR 345 HE2 0.02 0.04 -0.21 -0.04 6.85 6.65 1smiA1 PRO 346 HA 0.06 0.15 0.77 -0.51 4.44 4.91 1smiA1 PRO 346 HB2 0.04 -0.01 -0.11 -0.04 2.28 2.16 1smiA1 PRO 346 HB3 0.03 -0.00 0.05 -0.04 2.02 2.05 1smiA1 PRO 346 HG2 0.06 0.03 0.11 -0.04 2.03 2.19 1smiA1 PRO 346 HG3 0.03 0.03 0.04 -0.04 2.03 2.08 1smiA1 PRO 346 HD2 0.04 0.42 0.31 -0.04 3.68 4.41 1smiA1 PRO 346 HD3 0.01 0.06 -0.15 -0.04 3.65 3.53 1smiA1 LEU 347 H 0.06 0.83 0.46 -0.55 8.37 9.17 1smiA1 LEU 347 HA 0.06 0.13 0.81 -0.75 4.35 4.59 1smiA1 LEU 347 HB2 0.10 -0.04 -0.03 -0.04 1.64 1.63 1smiA1 LEU 347 HB3 0.09 0.01 -0.01 -0.04 1.64 1.69 1smiA1 LEU 347 HG 0.12 0.10 -0.36 -0.04 1.64 1.46 1smiA1 LEU 347 HD13 0.22 -0.02 -0.16 -0.04 0.93 0.93 1smiA1 LEU 347 HD23 0.04 0.04 -0.11 -0.04 0.89 0.82 1smiA1 GLU 348 H 0.04 0.16 0.12 -0.55 8.60 8.37 1smiA1 GLU 348 HA 0.01 0.03 0.80 -0.75 4.29 4.38 1smiA1 GLU 348 HB2 0.02 0.04 0.08 -0.04 2.09 2.18 1smiA1 GLU 348 HB3 0.01 0.03 0.11 -0.04 1.99 2.11 1smiA1 GLU 348 HG2 0.01 0.02 -0.12 -0.04 2.34 2.21 1smiA1 GLU 348 HG3 0.02 -0.04 -0.08 -0.04 2.34 2.20 1smiA1 LYS 349 H 0.00 0.03 0.03 -0.55 8.42 7.94 1smiA1 LYS 349 HA 0.02 0.14 0.19 -0.75 4.32 3.92 1smiA1 LYS 349 HB2 -0.01 -0.16 0.09 -0.04 1.87 1.75 1smiA1 LYS 349 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.78 1smiA1 LYS 349 HG2 0.01 0.00 -0.25 -0.04 1.46 1.18 1smiA1 LYS 349 HG3 0.02 0.23 -0.23 -0.04 1.46 1.44 1smiA1 LYS 349 HD2 -0.02 -0.05 0.10 -0.04 1.69 1.68 1smiA1 LYS 349 HD3 -0.02 -0.07 0.01 -0.04 1.68 1.56 1smiA1 LYS 349 HE2 -0.04 -0.07 -0.01 -0.04 2.99 2.84 1smiA1 LYS 349 HE3 0.00 0.14 0.04 -0.04 2.99 3.14 1smiA1 GLY 350 H 0.14 0.71 0.19 -0.55 8.43 8.93 1smiA1 GLY 350 HA2 0.12 -0.00 0.32 -0.51 4.01 3.94 1smiA1 GLY 350 HA3 0.03 0.10 0.62 -0.51 4.01 4.24 1smiA1 ASP 351 H 0.08 0.59 -0.23 -0.55 8.40 8.29 1smiA1 ASP 351 HA 0.04 0.01 0.36 -0.75 4.63 4.29 1smiA1 ASP 351 HB2 0.08 0.00 0.10 -0.04 2.71 2.85 1smiA1 ASP 351 HB3 0.04 0.05 -0.04 -0.04 2.70 2.71 1smiA1 GLU 352 H 0.02 0.13 0.26 -0.55 8.60 8.47 1smiA1 GLU 352 HA 0.07 0.29 0.85 -0.75 4.29 4.74 1smiA1 GLU 352 HB2 0.02 0.02 0.17 -0.04 2.09 2.25 1smiA1 GLU 352 HB3 -0.04 0.10 0.33 -0.04 1.99 2.34 1smiA1 GLU 352 HG2 -0.15 -0.12 -0.44 -0.04 2.34 1.59 1smiA1 GLU 352 HG3 -0.05 0.10 0.04 -0.04 2.34 2.40 1smiA1 LEU 353 H -0.05 0.73 0.40 -0.55 8.37 8.91 1smiA1 LEU 353 HA -0.22 0.22 1.00 -0.75 4.35 4.59 1smiA1 LEU 353 HB2 -0.23 -0.08 0.06 -0.04 1.64 1.36 1smiA1 LEU 353 HB3 -0.27 0.02 -0.02 -0.04 1.64 1.33 1smiA1 LEU 353 HG -0.09 0.03 -0.24 -0.04 1.64 1.31 1smiA1 LEU 353 HD13 -0.60 -0.01 -0.12 -0.04 0.93 0.16 1smiA1 LEU 353 HD23 -0.13 0.03 -0.13 -0.04 0.89 0.62 1smiA1 MET 354 H -0.40 0.77 0.34 -0.55 8.47 8.62 1smiA1 MET 354 HA -0.29 0.22 1.14 -0.75 4.52 4.84 1smiA1 MET 354 HB2 -0.51 -0.06 -0.09 -0.04 2.15 1.46 1smiA1 MET 354 HB3 -0.75 -0.03 0.00 -0.04 2.03 1.21 1smiA1 MET 354 HG2 0.03 -0.03 -0.19 -0.04 2.63 2.39 1smiA1 MET 354 HG3 -0.18 0.13 -0.22 -0.04 2.56 2.25 1smiA1 MET 354 HE3 -0.23 -0.02 -0.13 -0.04 2.10 1.69 1smiA1 VAL 355 H -0.50 0.78 0.32 -0.55 8.24 8.29 1smiA1 VAL 355 HA -0.31 0.13 0.84 -0.75 4.13 4.03 1smiA1 VAL 355 HB -1.50 -0.08 0.18 -0.04 2.12 0.67 1smiA1 VAL 355 HG13 -0.35 0.00 -0.26 -0.04 0.97 0.32 1smiA1 VAL 355 HG23 -0.49 0.01 -0.13 -0.04 0.95 0.29 1smiA1 LEU 356 H -0.14 0.64 0.28 -0.55 8.37 8.60 1smiA1 LEU 356 HA -0.08 0.11 0.73 -0.75 4.35 4.36 1smiA1 LEU 356 HB2 -0.03 0.24 0.15 -0.04 1.64 1.96 1smiA1 LEU 356 HB3 -0.05 -0.15 0.18 -0.04 1.64 1.58 1smiA1 LEU 356 HG -0.02 -0.01 -0.07 -0.04 1.64 1.50 1smiA1 LEU 356 HD13 0.09 -0.00 -0.14 -0.04 0.93 0.84 1smiA1 LEU 356 HD23 0.03 -0.00 -0.20 -0.04 0.89 0.67 1smiA1 ILE 357 H -0.14 0.56 0.28 -0.55 8.25 8.40 1smiA1 ILE 357 HA -0.25 -0.04 0.05 -0.75 4.18 3.19 1smiA1 ILE 357 HB -0.16 0.12 0.07 -0.04 1.89 1.89 1smiA1 ILE 357 HG12 0.02 -0.09 -0.11 -0.04 1.49 1.28 1smiA1 ILE 357 HG13 -0.09 0.08 -0.08 -0.04 1.21 1.08 1smiA1 ILE 357 HG23 -0.51 -0.01 -0.22 -0.04 0.93 0.15 1smiA1 ILE 357 HD13 0.12 0.02 -0.10 -0.04 0.88 0.88 1smiA1 PRO 358 HA -0.27 0.29 0.46 -0.51 4.44 4.42 1smiA1 PRO 358 HB2 -0.15 -0.06 -0.09 -0.04 2.28 1.94 1smiA1 PRO 358 HB3 -0.42 0.24 0.10 -0.04 2.02 1.89 1smiA1 PRO 358 HG2 0.06 -0.08 -0.02 -0.04 2.03 1.95 1smiA1 PRO 358 HG3 0.00 0.10 0.04 -0.04 2.03 2.14 1smiA1 PRO 358 HD2 -0.07 -0.05 -0.09 -0.04 3.68 3.43 1smiA1 PRO 358 HD3 -0.08 0.26 0.24 -0.04 3.65 4.03 1smiA1 GLN 359 H -0.12 0.18 -0.38 -0.55 8.47 7.61 1smiA1 GLN 359 HA -0.07 0.09 0.50 -0.75 4.36 4.12 1smiA1 GLN 359 HB2 -0.04 0.12 0.16 -0.04 2.15 2.35 1smiA1 GLN 359 HB3 -0.01 -0.02 -0.02 -0.04 2.02 1.93 1smiA1 GLN 359 HG2 -0.02 -0.07 -0.03 -0.04 2.40 2.25 1smiA1 GLN 359 HG3 0.03 -0.01 -0.04 -0.04 2.39 2.33 1smiA1 GLN 359 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.87 1smiA1 GLN 359 HE22 0.02 -0.03 -0.14 -0.04 7.69 7.50 1smiA1 LEU 360 H -0.11 0.42 0.04 -0.55 8.37 8.18 1smiA1 LEU 360 HA 0.06 0.12 0.52 -0.75 4.35 4.30 1smiA1 LEU 360 HB2 -0.04 -0.10 -0.08 -0.04 1.64 1.37 1smiA1 LEU 360 HB3 -0.17 0.14 0.09 -0.04 1.64 1.66 1smiA1 LEU 360 HG 0.32 0.22 -0.31 -0.04 1.64 1.83 1smiA1 LEU 360 HD13 0.14 -0.02 -0.09 -0.04 0.93 0.91 1smiA1 LEU 360 HD23 0.13 -0.03 -0.29 -0.04 0.89 0.66 1smiA1 HIS 361 H -0.13 0.51 -0.26 -0.55 8.41 7.99 1smiA1 HIS 361 HA -0.07 0.06 0.44 -0.75 4.63 4.30 1smiA1 HIS 361 HB2 -0.23 0.17 0.17 -0.04 3.26 3.32 1smiA1 HIS 361 HB3 -0.40 -0.07 0.16 -0.04 3.20 2.85 1smiA1 HIS 361 HD2 0.26 0.28 -0.03 -0.04 6.97 7.44 1smiA1 HIS 361 HE1 -0.24 -0.09 -0.14 -0.04 7.75 7.24 1smiA1 ARG 362 H 0.00 0.33 -0.84 -0.55 8.46 7.40 1smiA1 ARG 362 HA -0.11 0.12 0.71 -0.75 4.34 4.31 1smiA1 ARG 362 HB2 -0.07 0.12 0.12 -0.04 1.90 2.03 1smiA1 ARG 362 HB3 -0.05 -0.17 0.13 -0.04 1.80 1.67 1smiA1 ARG 362 HG2 -0.17 -0.07 -0.08 -0.04 1.67 1.31 1smiA1 ARG 362 HG3 -0.23 0.17 -0.22 -0.04 1.67 1.35 1smiA1 ARG 362 HD2 -0.19 0.05 -0.10 -0.04 3.22 2.94 1smiA1 ARG 362 HD3 -0.11 -0.14 -0.05 -0.04 3.22 2.88 1smiA1 ASP 363 H 0.27 0.47 -0.03 -0.55 8.40 8.56 1smiA1 ASP 363 HA 0.10 -0.01 0.50 -0.75 4.63 4.47 1smiA1 ASP 363 HB2 0.14 0.23 0.35 -0.04 2.71 3.39 1smiA1 ASP 363 HB3 0.28 0.12 0.35 -0.04 2.70 3.41 1smiA1 LYS 364 H 0.08 0.20 0.31 -0.55 8.42 8.45 1smiA1 LYS 364 HA 0.12 0.28 0.50 -0.75 4.32 4.47 1smiA1 LYS 364 HB2 0.04 -0.06 0.11 -0.04 1.87 1.92 1smiA1 LYS 364 HB3 0.04 -0.05 -0.03 -0.04 1.79 1.72 1smiA1 LYS 364 HG2 0.06 0.08 0.10 -0.04 1.46 1.66 1smiA1 LYS 364 HG3 0.05 0.11 0.19 -0.04 1.46 1.77 1smiA1 LYS 364 HD2 0.03 -0.05 0.04 -0.04 1.69 1.67 1smiA1 LYS 364 HD3 0.03 -0.05 0.07 -0.04 1.68 1.69 1smiA1 LYS 364 HE2 0.02 0.09 0.07 -0.04 2.99 3.13 1smiA1 LYS 364 HE3 0.02 -0.01 0.05 -0.04 2.99 3.01 1smiA1 THR 365 H 0.05 0.05 -0.17 -0.55 8.28 7.66 1smiA1 THR 365 HA -0.00 0.11 0.41 -0.75 4.39 4.15 1smiA1 THR 365 HB -0.01 0.05 0.11 -0.04 4.32 4.42 1smiA1 THR 365 HG23 0.02 -0.01 0.05 -0.04 1.22 1.24 1smiA1 ILE 366 H 0.01 0.21 -0.41 -0.55 8.25 7.51 1smiA1 ILE 366 HA -0.22 0.13 0.76 -0.75 4.18 4.09 1smiA1 ILE 366 HB -0.21 0.17 0.15 -0.04 1.89 1.96 1smiA1 ILE 366 HG12 -0.03 -0.19 -0.03 -0.04 1.49 1.20 1smiA1 ILE 366 HG13 -0.02 0.05 0.06 -0.04 1.21 1.26 1smiA1 ILE 366 HG23 -1.09 0.01 -0.14 -0.04 0.93 -0.33 1smiA1 ILE 366 HD13 -0.11 0.00 -0.06 -0.04 0.88 0.67 1smiA1 TRP 367 H 0.13 0.45 0.13 -0.55 7.97 8.14 1smiA1 TRP 367 HA -0.08 0.13 0.52 -0.75 4.62 4.44 1smiA1 TRP 367 HB2 -0.04 0.06 -0.10 -0.04 3.23 3.12 1smiA1 TRP 367 HB3 -0.07 -0.03 0.02 -0.04 3.23 3.10 1smiA1 TRP 367 HD1 0.01 -0.01 -0.01 -0.04 7.22 7.17 1smiA1 TRP 367 HE1 0.11 0.18 0.02 -0.04 10.20 10.47 1smiA1 TRP 367 HE3 -0.21 -0.03 0.02 -0.04 7.59 7.32 1smiA1 TRP 367 HZ2 0.05 -0.04 -0.25 -0.04 7.44 7.16 1smiA1 TRP 367 HZ3 -0.70 -0.02 -0.07 -0.04 7.13 6.30 1smiA1 TRP 367 HH2 -0.58 -0.06 -0.09 -0.04 7.19 6.42 1smiA1 GLY 368 H 0.05 0.33 -0.15 -0.55 8.43 8.11 1smiA1 GLY 368 HA2 0.02 0.05 0.30 -0.51 4.01 3.87 1smiA1 GLY 368 HA3 0.04 0.09 0.70 -0.51 4.01 4.32 1smiA1 ASP 369 H 0.03 0.14 0.10 -0.55 8.40 8.11 1smiA1 ASP 369 HA 0.04 0.28 0.79 -0.75 4.63 4.99 1smiA1 ASP 369 HB2 0.02 0.01 0.23 -0.04 2.71 2.93 1smiA1 ASP 369 HB3 0.02 0.01 0.02 -0.04 2.70 2.72 1smiA1 ASP 370 H 0.04 0.23 -0.36 -0.55 8.40 7.76 1smiA1 ASP 370 HA 0.02 0.19 0.87 -0.75 4.63 4.95 1smiA1 ASP 370 HB2 0.02 0.07 0.11 -0.04 2.71 2.86 1smiA1 ASP 370 HB3 0.02 -0.03 0.17 -0.04 2.70 2.81 1smiA1 VAL 371 H 0.01 0.19 -0.25 -0.55 8.24 7.65 1smiA1 VAL 371 HA -0.05 0.14 0.18 -0.75 4.13 3.64 1smiA1 VAL 371 HB -0.11 0.13 0.12 -0.04 2.12 2.22 1smiA1 VAL 371 HG13 0.08 0.04 -0.15 -0.04 0.97 0.90 1smiA1 VAL 371 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.85 1smiA1 GLU 372 H -0.01 -0.03 -0.42 -0.55 8.60 7.59 1smiA1 GLU 372 HA -0.06 0.23 0.57 -0.75 4.29 4.27 1smiA1 GLU 372 HB2 0.03 -0.05 -0.01 -0.04 2.09 2.01 1smiA1 GLU 372 HB3 0.06 -0.01 0.05 -0.04 1.99 2.05 1smiA1 GLU 372 HG2 -0.01 -0.05 -0.07 -0.04 2.34 2.18 1smiA1 GLU 372 HG3 0.03 -0.03 -0.02 -0.04 2.34 2.28 1smiA1 GLU 373 H -0.01 0.34 -0.24 -0.55 8.60 8.14 1smiA1 GLU 373 HA 0.07 0.06 0.50 -0.75 4.29 4.17 1smiA1 GLU 373 HB2 -0.00 0.11 -0.02 -0.04 2.09 2.14 1smiA1 GLU 373 HB3 0.04 -0.04 -0.11 -0.04 1.99 1.84 1smiA1 GLU 373 HG2 0.03 -0.10 -0.04 -0.04 2.34 2.19 1smiA1 GLU 373 HG3 0.03 -0.02 0.01 -0.04 2.34 2.31 1smiA1 PHE 374 H 0.17 0.13 0.11 -0.55 8.34 8.19 1smiA1 PHE 374 HA -0.23 0.16 0.56 -0.75 4.62 4.35 1smiA1 PHE 374 HB2 -0.24 0.06 0.02 -0.04 3.15 2.96 1smiA1 PHE 374 HB3 0.01 -0.02 0.18 -0.04 3.06 3.18 1smiA1 PHE 374 HD2 -0.52 0.03 -0.12 -0.04 7.28 6.63 1smiA1 PHE 374 HE2 -0.09 -0.02 -0.24 -0.04 7.38 6.99 1smiA1 PHE 374 HZ 0.01 0.04 -0.04 -0.04 7.32 7.28 1smiA1 ARG 375 H -0.38 0.34 0.03 -0.55 8.46 7.89 1smiA1 ARG 375 HA -0.12 0.20 0.95 -0.75 4.34 4.62 1smiA1 ARG 375 HB2 -0.10 0.10 0.12 -0.04 1.90 1.97 1smiA1 ARG 375 HB3 -0.05 -0.11 0.02 -0.04 1.80 1.62 1smiA1 ARG 375 HG2 0.00 0.02 -0.19 -0.04 1.67 1.46 1smiA1 ARG 375 HG3 -0.03 -0.05 -0.65 -0.04 1.67 0.90 1smiA1 ARG 375 HD2 -0.02 0.13 -0.08 -0.04 3.22 3.21 1smiA1 ARG 375 HD3 -0.01 -0.04 -0.06 -0.04 3.22 3.07 1smiA1 PRO 376 HA -0.23 0.18 0.32 -0.51 4.44 4.21 1smiA1 PRO 376 HB2 -0.37 0.01 -0.06 -0.04 2.28 1.81 1smiA1 PRO 376 HB3 -0.48 -0.01 -0.31 -0.04 2.02 1.18 1smiA1 PRO 376 HG2 -0.15 0.05 -0.01 -0.04 2.03 1.88 1smiA1 PRO 376 HG3 -0.78 0.08 -0.05 -0.04 2.03 1.24 1smiA1 PRO 376 HD2 -0.02 0.07 0.15 -0.04 3.68 3.84 1smiA1 PRO 376 HD3 -0.41 0.30 -0.14 -0.04 3.65 3.36 1smiA1 GLU 377 H 0.02 0.11 -0.36 -0.55 8.60 7.83 1smiA1 GLU 377 HA 0.09 0.06 0.32 -0.75 4.29 4.01 1smiA1 GLU 377 HB2 0.04 0.04 -0.05 -0.04 2.09 2.07 1smiA1 GLU 377 HB3 0.05 0.03 0.03 -0.04 1.99 2.05 1smiA1 GLU 377 HG2 0.09 0.03 -0.01 -0.04 2.34 2.41 1smiA1 GLU 377 HG3 0.23 0.01 -0.02 -0.04 2.34 2.51 1smiA1 ARG 378 H -0.05 0.40 -0.33 -0.55 8.46 7.92 1smiA1 ARG 378 HA -0.10 0.03 0.49 -0.75 4.34 4.01 1smiA1 ARG 378 HB2 -0.25 0.04 -0.04 -0.04 1.90 1.61 1smiA1 ARG 378 HB3 -0.22 0.01 -0.03 -0.04 1.80 1.52 1smiA1 ARG 378 HG2 0.02 -0.00 0.05 -0.04 1.67 1.70 1smiA1 ARG 378 HG3 -0.07 -0.04 0.09 -0.04 1.67 1.61 1smiA1 ARG 378 HD2 -0.20 -0.02 0.01 -0.04 3.22 2.97 1smiA1 ARG 378 HD3 0.04 0.03 0.01 -0.04 3.22 3.26 1smiA1 PHE 379 H 0.07 0.57 -0.36 -0.55 8.34 8.07 1smiA1 PHE 379 HA -0.06 0.15 0.59 -0.75 4.62 4.55 1smiA1 PHE 379 HB2 -0.13 0.11 0.09 -0.04 3.15 3.18 1smiA1 PHE 379 HB3 -0.09 -0.06 0.11 -0.04 3.06 2.98 1smiA1 PHE 379 HD2 -0.22 0.01 -0.04 -0.04 7.28 7.00 1smiA1 PHE 379 HE2 -0.82 -0.01 -0.11 -0.04 7.38 6.41 1smiA1 PHE 379 HZ -1.05 0.03 -0.11 -0.04 7.32 6.15 1smiA1 GLU 380 H 0.01 0.50 -0.40 -0.55 8.60 8.17 1smiA1 GLU 380 HA 0.08 -0.01 0.35 -0.75 4.29 3.95 1smiA1 GLU 380 HB2 0.06 -0.10 0.12 -0.04 2.09 2.14 1smiA1 GLU 380 HB3 0.01 0.16 0.09 -0.04 1.99 2.21 1smiA1 GLU 380 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.25 1smiA1 GLU 380 HG3 0.02 0.02 -0.36 -0.04 2.34 1.98 1smiA1 ASN 381 H -0.01 0.19 -0.44 -0.55 8.53 7.72 1smiA1 ASN 381 HA 0.02 0.18 0.64 -0.75 4.76 4.85 1smiA1 ASN 381 HB2 -0.00 -0.02 -0.15 -0.04 2.88 2.66 1smiA1 ASN 381 HB3 -0.02 0.00 0.04 -0.04 2.79 2.77 1smiA1 ASN 381 HD21 0.00 -0.03 -0.03 -0.04 7.03 6.94 1smiA1 ASN 381 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.63 1smiA1 PRO 382 HA 0.00 0.12 0.25 -0.51 4.44 4.30 1smiA1 PRO 382 HB2 0.09 0.01 -0.04 -0.04 2.28 2.30 1smiA1 PRO 382 HB3 0.15 0.07 0.07 -0.04 2.02 2.28 1smiA1 PRO 382 HG2 0.06 -0.04 0.04 -0.04 2.03 2.04 1smiA1 PRO 382 HG3 0.08 0.07 0.02 -0.04 2.03 2.17 1smiA1 PRO 382 HD2 0.04 0.09 0.08 -0.04 3.68 3.85 1smiA1 PRO 382 HD3 0.07 0.46 -0.10 -0.04 3.65 4.04 1smiA1 SER 383 H 0.02 0.13 -0.30 -0.55 8.46 7.76 1smiA1 SER 383 HA 0.01 0.08 0.40 -0.75 4.49 4.22 1smiA1 SER 383 HB2 -0.00 0.03 0.05 -0.04 3.95 3.99 1smiA1 SER 383 HB3 0.01 -0.00 0.12 -0.04 3.93 4.01 1smiA1 ALA 384 H -0.05 0.27 -1.10 -0.55 8.40 6.97 1smiA1 ILE 385 H -0.08 0.55 0.26 -0.55 8.25 8.44 1smiA1 ILE 385 HA -0.30 0.20 0.81 -0.75 4.18 4.14 1smiA1 ILE 385 HB -0.06 0.03 0.23 -0.04 1.89 2.05 1smiA1 ILE 385 HG12 -0.58 0.02 0.04 -0.04 1.49 0.93 1smiA1 ILE 385 HG13 -0.29 0.04 -0.10 -0.04 1.21 0.81 1smiA1 ILE 385 HG23 -0.13 0.01 -0.08 -0.04 0.93 0.69 1smiA1 ILE 385 HD13 -0.39 0.00 -0.03 -0.04 0.88 0.43 1smiA1 PRO 386 HA -0.08 0.02 0.35 -0.51 4.44 4.22 1smiA1 PRO 386 HB2 -0.10 -0.02 -0.08 -0.04 2.28 2.04 1smiA1 PRO 386 HB3 -0.08 0.00 0.06 -0.04 2.02 1.96 1smiA1 PRO 386 HG2 -0.25 0.03 0.06 -0.04 2.03 1.83 1smiA1 PRO 386 HG3 -0.17 0.06 0.04 -0.04 2.03 1.91 1smiA1 PRO 386 HD2 -0.46 0.08 0.14 -0.04 3.68 3.40 1smiA1 PRO 386 HD3 -0.32 0.29 0.16 -0.04 3.65 3.74 1smiA1 GLN 387 H -0.06 0.09 0.15 -0.55 8.47 8.11 1smiA1 GLN 387 HA -0.07 0.11 0.56 -0.75 4.36 4.21 1smiA1 GLN 387 HB2 -0.24 0.01 0.10 -0.04 2.15 1.98 1smiA1 GLN 387 HB3 -0.10 0.02 0.13 -0.04 2.02 2.04 1smiA1 GLN 387 HG2 -0.48 0.02 -0.21 -0.04 2.40 1.69 1smiA1 GLN 387 HG3 -0.13 0.01 -0.01 -0.04 2.39 2.21 1smiA1 GLN 387 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.94 1smiA1 GLN 387 HE22 0.11 0.02 -0.06 -0.04 7.69 7.72 1smiA1 HIS 388 H -0.06 0.17 0.13 -0.55 8.41 8.11 1smiA1 HIS 388 HA 0.12 0.04 0.20 -0.75 4.63 4.24 1smiA1 HIS 388 HB2 0.05 0.18 0.02 -0.04 3.26 3.48 1smiA1 HIS 388 HB3 0.07 -0.04 0.02 -0.04 3.20 3.22 1smiA1 HIS 388 HD2 0.04 0.01 -0.11 -0.04 6.97 6.85 1smiA1 HIS 388 HE1 0.04 -0.02 -0.00 -0.04 7.75 7.73 1smiA1 ALA 389 H 0.13 0.32 -0.64 -0.55 8.40 7.67 1smiA1 ALA 389 HA 0.24 0.07 0.66 -0.75 4.34 4.56 1smiA1 ALA 389 HB3 -0.04 0.03 -0.07 -0.04 1.41 1.29 1smiA1 PHE 390 H 0.40 0.11 -0.16 -0.55 8.34 8.14 1smiA1 PHE 390 HA 0.34 0.17 0.64 -0.75 4.62 5.02 1smiA1 PHE 390 HB2 0.50 0.07 -0.10 -0.04 3.15 3.58 1smiA1 PHE 390 HB3 0.27 -0.03 0.11 -0.04 3.06 3.37 1smiA1 PHE 390 HD2 -0.16 0.03 -0.03 -0.04 7.28 7.08 1smiA1 PHE 390 HE2 -0.14 0.02 -0.13 -0.04 7.38 7.09 1smiA1 PHE 390 HZ -0.24 -0.02 0.01 -0.04 7.32 7.03 1smiA1 LYS 391 H 0.63 0.24 -0.10 -0.55 8.42 8.64 1smiA1 LYS 391 HA 0.04 0.16 0.73 -0.75 4.32 4.49 1smiA1 LYS 391 HB2 0.18 0.05 -0.07 -0.04 1.87 1.98 1smiA1 LYS 391 HB3 0.17 -0.02 0.07 -0.04 1.79 1.97 1smiA1 LYS 391 HG2 0.21 0.08 -0.25 -0.04 1.46 1.47 1smiA1 LYS 391 HG3 0.27 -0.03 -0.74 -0.04 1.46 0.91 1smiA1 LYS 391 HD2 0.27 -0.01 -0.14 -0.04 1.69 1.78 1smiA1 LYS 391 HD3 0.23 -0.00 -0.19 -0.04 1.68 1.68 1smiA1 LYS 391 HE2 0.20 -0.02 -0.16 -0.04 2.99 2.96 1smiA1 LYS 391 HE3 0.15 0.11 -0.20 -0.04 2.99 3.01 1smiA1 PRO 392 HA -0.17 0.14 0.35 -0.51 4.44 4.25 1smiA1 PRO 392 HB2 -0.74 -0.04 -0.03 -0.04 2.28 1.44 1smiA1 PRO 392 HB3 -0.32 0.18 0.01 -0.04 2.02 1.85 1smiA1 PRO 392 HG2 -0.59 -0.00 -0.08 -0.04 2.03 1.31 1smiA1 PRO 392 HG3 -1.02 0.10 -0.08 -0.04 2.03 0.99 1smiA1 PRO 392 HD2 -0.53 0.18 -0.19 -0.04 3.68 3.10 1smiA1 PRO 392 HD3 -1.36 0.10 -0.14 -0.04 3.65 2.21 1smiA1 PHE 393 H -0.07 0.10 -0.48 -0.55 8.34 7.34 1smiA1 PHE 393 HA -0.04 0.16 0.74 -0.75 4.62 4.73 1smiA1 PHE 393 HB2 -0.04 0.08 -0.01 -0.04 3.15 3.13 1smiA1 PHE 393 HB3 -0.03 -0.09 0.15 -0.04 3.06 3.04 1smiA1 PHE 393 HD2 -0.02 0.01 -0.07 -0.04 7.28 7.16 1smiA1 PHE 393 HE2 0.05 0.01 -0.11 -0.04 7.38 7.29 1smiA1 PHE 393 HZ 0.06 0.01 -0.10 -0.04 7.32 7.26 1smiA1 GLY 394 H -0.09 0.38 -0.24 -0.55 8.43 7.93 1smiA1 GLY 394 HA2 -1.02 0.06 0.19 -0.51 4.01 2.73 1smiA1 GLY 394 HA3 -0.48 0.09 0.24 -0.51 4.01 3.36 1smiA1 ASN 395 H -0.49 0.25 -0.00 -0.55 8.53 7.74 1smiA1 ASN 395 HA -0.06 0.18 0.96 -0.75 4.76 5.08 1smiA1 ASN 395 HB2 -0.09 0.02 -0.28 -0.04 2.88 2.49 1smiA1 ASN 395 HB3 -0.18 -0.01 -0.07 -0.04 2.79 2.49 1smiA1 ASN 395 HD21 -0.01 0.41 0.09 -0.04 7.03 7.48 1smiA1 ASN 395 HD22 -0.03 -0.06 -0.15 -0.04 7.74 7.46 1smiA1 GLY 396 H 0.02 0.16 0.12 -0.55 8.43 8.19 1smiA1 GLY 396 HA2 0.03 0.07 0.34 -0.51 4.01 3.93 1smiA1 GLY 396 HA3 -0.02 0.03 0.24 -0.51 4.01 3.74 1smiA1 GLN 397 H -0.04 0.13 0.22 -0.55 8.47 8.23 1smiA1 GLN 397 HA 0.05 0.14 0.49 -0.75 4.36 4.28 1smiA1 GLN 397 HB2 0.19 0.04 0.14 -0.04 2.15 2.48 1smiA1 GLN 397 HB3 0.06 -0.02 0.14 -0.04 2.02 2.15 1smiA1 GLN 397 HG2 -0.16 -0.06 0.12 -0.04 2.40 2.25 1smiA1 GLN 397 HG3 -0.40 0.04 -0.15 -0.04 2.39 1.85 1smiA1 GLN 397 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 1smiA1 GLN 397 HE22 -0.11 -0.01 0.05 -0.04 7.69 7.59 1smiA1 ARG 398 H -0.18 0.13 -0.07 -0.55 8.46 7.80 1smiA1 ARG 398 HA -0.17 0.22 0.82 -0.75 4.34 4.45 1smiA1 ARG 398 HB2 -0.31 0.01 0.16 -0.04 1.90 1.72 1smiA1 ARG 398 HB3 -0.39 0.04 0.20 -0.04 1.80 1.61 1smiA1 ARG 398 HG2 -0.51 -0.10 0.00 -0.04 1.67 1.02 1smiA1 ARG 398 HG3 -0.48 -0.10 0.10 -0.04 1.67 1.14 1smiA1 ARG 398 HD2 -1.57 0.09 -0.19 -0.04 3.22 1.51 1smiA1 ARG 398 HD3 -1.61 -0.11 -0.02 -0.04 3.22 1.45 1smiA1 ALA 399 H -0.05 0.26 -0.64 -0.55 8.40 7.42 1smiA1 ALA 399 HA -0.15 0.00 0.43 -0.75 4.34 3.87 1smiA1 ALA 399 HB3 -0.01 -0.03 -0.23 -0.04 1.41 1.10 1smiA1 CYS 400 H 0.03 0.66 0.20 -0.55 8.50 8.85 1smiA1 CYS 400 HA 0.02 0.01 0.38 -0.75 4.58 4.24 1smiA1 CYS 400 HB2 0.26 0.11 0.13 -0.04 2.97 3.42 1smiA1 CYS 400 HB3 0.15 -0.03 0.11 -0.04 2.97 3.15 1smiA1 ILE 401 H -0.02 0.15 0.18 -0.55 8.25 8.01 1smiA1 ILE 401 HA -0.04 0.18 0.46 -0.75 4.18 4.02 1smiA1 ILE 401 HB 0.06 0.10 0.10 -0.04 1.89 2.10 1smiA1 ILE 401 HG12 -0.34 -0.04 -0.02 -0.04 1.49 1.04 1smiA1 ILE 401 HG13 0.03 0.05 0.08 -0.04 1.21 1.33 1smiA1 ILE 401 HG23 -0.30 -0.03 -0.16 -0.04 0.93 0.40 1smiA1 ILE 401 HD13 0.18 0.00 -0.09 -0.04 0.88 0.93 1smiA1 GLY 402 H -0.13 0.07 -0.21 -0.55 8.43 7.61 1smiA1 GLY 402 HA2 -0.38 0.18 0.63 -0.51 4.01 3.93 1smiA1 GLY 402 HA3 -0.12 0.06 0.29 -0.51 4.01 3.73 1smiA1 GLN 403 H -0.14 0.42 -0.55 -0.55 8.47 7.66 1smiA1 GLN 403 HA -0.47 0.03 0.26 -0.75 4.36 3.42 1smiA1 GLN 403 HB2 -0.60 0.08 0.04 -0.04 2.15 1.63 1smiA1 GLN 403 HB3 -0.27 0.07 0.05 -0.04 2.02 1.83 1smiA1 GLN 403 HG2 -0.42 -0.00 -0.29 -0.04 2.40 1.64 1smiA1 GLN 403 HG3 -1.84 -0.04 -0.05 -0.04 2.39 0.42 1smiA1 GLN 403 HE21 0.01 0.03 -0.06 -0.04 6.97 6.91 1smiA1 GLN 403 HE22 -0.12 -0.01 -0.09 -0.04 7.69 7.42 1smiA1 GLN 404 H 0.01 0.22 -0.10 -0.55 8.47 8.06 1smiA1 GLN 404 HA 0.04 0.10 0.31 -0.75 4.36 4.05 1smiA1 GLN 404 HB2 0.16 0.00 0.08 -0.04 2.15 2.35 1smiA1 GLN 404 HB3 0.12 0.03 0.07 -0.04 2.02 2.19 1smiA1 GLN 404 HG2 0.07 0.10 -0.01 -0.04 2.40 2.51 1smiA1 GLN 404 HG3 0.02 0.00 -0.03 -0.04 2.39 2.34 1smiA1 GLN 404 HE21 -0.02 0.06 -0.03 -0.04 6.97 6.95 1smiA1 GLN 404 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 1smiA1 PHE 405 H 0.33 0.11 -0.36 -0.55 8.34 7.86 1smiA1 PHE 405 HA 0.21 0.04 0.32 -0.75 4.62 4.45 1smiA1 PHE 405 HB2 0.40 0.00 0.08 -0.04 3.15 3.59 1smiA1 PHE 405 HB3 0.21 0.10 0.12 -0.04 3.06 3.44 1smiA1 PHE 405 HD2 0.07 0.02 -0.16 -0.04 7.28 7.17 1smiA1 PHE 405 HE2 -0.39 0.04 -0.04 -0.04 7.38 6.96 1smiA1 PHE 405 HZ -0.09 0.05 -0.13 -0.04 7.32 7.11 1smiA1 ALA 406 H 0.34 0.70 -0.00 -0.55 8.40 8.89 1smiA1 ALA 406 HA 0.30 0.00 0.44 -0.75 4.34 4.33 1smiA1 ALA 406 HB3 0.28 0.02 0.03 -0.04 1.41 1.69 1smiA1 LEU 407 H 0.12 0.65 -0.16 -0.55 8.37 8.44 1smiA1 LEU 407 HA 0.14 -0.00 0.33 -0.75 4.35 4.06 1smiA1 LEU 407 HB2 0.07 0.06 0.08 -0.04 1.64 1.81 1smiA1 LEU 407 HB3 0.09 -0.02 -0.01 -0.04 1.64 1.66 1smiA1 LEU 407 HG 0.11 0.05 0.01 -0.04 1.64 1.77 1smiA1 LEU 407 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 1smiA1 LEU 407 HD23 0.23 -0.01 -0.09 -0.04 0.89 0.98 1smiA1 HIS 408 H 0.18 0.53 -0.20 -0.55 8.41 8.38 1smiA1 HIS 408 HA 0.02 0.05 0.42 -0.75 4.63 4.36 1smiA1 HIS 408 HB2 0.06 0.10 0.14 -0.04 3.26 3.52 1smiA1 HIS 408 HB3 -0.02 0.04 0.11 -0.04 3.20 3.29 1smiA1 HIS 408 HD2 0.07 0.01 -0.17 -0.04 6.97 6.83 1smiA1 HIS 408 HE1 -0.47 0.07 0.03 -0.04 7.75 7.33 1smiA1 GLU 409 H 0.03 0.57 -0.07 -0.55 8.60 8.58 1smiA1 GLU 409 HA -0.05 0.02 0.54 -0.75 4.29 4.04 1smiA1 GLU 409 HB2 -0.19 0.06 0.14 -0.04 2.09 2.06 1smiA1 GLU 409 HB3 0.04 0.12 0.18 -0.04 1.99 2.28 1smiA1 GLU 409 HG2 0.05 -0.03 -0.31 -0.04 2.34 2.01 1smiA1 GLU 409 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.26 1smiA1 ALA 410 H 0.07 0.65 -0.08 -0.55 8.40 8.49 1smiA1 ALA 410 HA 0.07 -0.01 0.41 -0.75 4.34 4.06 1smiA1 ALA 410 HB3 0.11 0.01 0.04 -0.04 1.41 1.53 1smiA1 THR 411 H -0.00 0.50 -0.27 -0.55 8.28 7.96 1smiA1 THR 411 HA 0.03 -0.00 0.32 -0.75 4.39 3.98 1smiA1 THR 411 HB -0.10 0.05 0.14 -0.04 4.32 4.37 1smiA1 THR 411 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.11 1smiA1 LEU 412 H -0.15 0.59 -0.09 -0.55 8.37 8.17 1smiA1 LEU 412 HA -0.05 -0.00 0.46 -0.75 4.35 4.00 1smiA1 LEU 412 HB2 -0.21 -0.00 0.13 -0.04 1.64 1.52 1smiA1 LEU 412 HB3 -0.11 0.15 0.23 -0.04 1.64 1.87 1smiA1 LEU 412 HG -0.05 -0.01 -0.28 -0.04 1.64 1.26 1smiA1 LEU 412 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1smiA1 LEU 412 HD23 -0.12 -0.02 -0.14 -0.04 0.89 0.58 1smiA1 VAL 413 H -0.01 0.63 -0.17 -0.55 8.24 8.14 1smiA1 VAL 413 HA 0.01 0.01 0.33 -0.75 4.13 3.72 1smiA1 VAL 413 HB 0.04 0.05 0.14 -0.04 2.12 2.31 1smiA1 VAL 413 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 1smiA1 VAL 413 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 1smiA1 LEU 414 H 0.06 0.72 -0.03 -0.55 8.37 8.58 1smiA1 LEU 414 HA 0.12 -0.03 0.34 -0.75 4.35 4.03 1smiA1 LEU 414 HB2 0.09 0.05 0.12 -0.04 1.64 1.87 1smiA1 LEU 414 HB3 0.08 0.03 0.07 -0.04 1.64 1.78 1smiA1 LEU 414 HG 0.11 -0.02 -0.13 -0.04 1.64 1.57 1smiA1 LEU 414 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.95 1smiA1 LEU 414 HD23 0.11 -0.00 -0.08 -0.04 0.89 0.88 1smiA1 GLY 415 H 0.06 0.62 -0.26 -0.55 8.43 8.31 1smiA1 GLY 415 HA2 0.09 -0.05 0.44 -0.51 4.01 3.98 1smiA1 GLY 415 HA3 0.06 0.09 0.31 -0.51 4.01 3.97 1smiA1 MET 416 H 0.08 0.59 -0.06 -0.55 8.47 8.53 1smiA1 MET 416 HA 0.16 0.06 0.46 -0.75 4.52 4.45 1smiA1 MET 416 HB2 0.07 0.06 0.16 -0.04 2.15 2.41 1smiA1 MET 416 HB3 0.14 -0.04 0.02 -0.04 2.03 2.11 1smiA1 MET 416 HG2 0.10 0.02 0.03 -0.04 2.63 2.74 1smiA1 MET 416 HG3 0.05 0.14 0.08 -0.04 2.56 2.79 1smiA1 MET 416 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 1smiA1 MET 417 H 0.19 0.62 -0.12 -0.55 8.47 8.62 1smiA1 MET 417 HA 0.60 -0.02 0.37 -0.75 4.52 4.72 1smiA1 MET 417 HB2 0.27 0.11 0.14 -0.04 2.15 2.63 1smiA1 MET 417 HB3 0.62 -0.06 -0.09 -0.04 2.03 2.46 1smiA1 MET 417 HG2 0.33 -0.05 -0.06 -0.04 2.63 2.80 1smiA1 MET 417 HG3 0.11 0.10 -0.02 -0.04 2.56 2.71 1smiA1 MET 417 HE3 0.13 0.00 -0.08 -0.04 2.10 2.10 1smiA1 LEU 418 H 0.25 0.55 -0.18 -0.55 8.37 8.45 1smiA1 LEU 418 HA 0.40 0.06 0.41 -0.75 4.35 4.47 1smiA1 LEU 418 HB2 0.16 0.12 0.11 -0.04 1.64 1.99 1smiA1 LEU 418 HB3 0.17 -0.08 -0.05 -0.04 1.64 1.64 1smiA1 LEU 418 HG 0.21 0.00 -0.01 -0.04 1.64 1.80 1smiA1 LEU 418 HD13 0.15 -0.03 -0.19 -0.04 0.93 0.82 1smiA1 LEU 418 HD23 0.22 -0.02 -0.03 -0.04 0.89 1.01 1smiA1 LYS 419 H 0.11 0.44 -0.15 -0.55 8.42 8.26 1smiA1 LYS 419 HA -0.04 0.03 0.63 -0.75 4.32 4.18 1smiA1 LYS 419 HB2 -0.05 -0.03 0.03 -0.04 1.87 1.78 1smiA1 LYS 419 HB3 -0.11 0.06 0.16 -0.04 1.79 1.86 1smiA1 LYS 419 HG2 -0.68 -0.04 -0.30 -0.04 1.46 0.40 1smiA1 LYS 419 HG3 -0.21 -0.03 -0.04 -0.04 1.46 1.14 1smiA1 LYS 419 HD2 -0.09 -0.00 -0.01 -0.04 1.69 1.54 1smiA1 LYS 419 HD3 -0.29 -0.07 -0.04 -0.04 1.68 1.25 1smiA1 LYS 419 HE2 -0.34 -0.08 -0.10 -0.04 2.99 2.43 1smiA1 LYS 419 HE3 -0.14 0.00 -0.04 -0.04 2.99 2.78 1smiA1 HIS 420 H 0.09 0.51 -0.11 -0.55 8.41 8.35 1smiA1 HIS 420 HA -0.24 0.09 0.39 -0.75 4.63 4.12 1smiA1 HIS 420 HB2 -0.31 0.09 0.09 -0.04 3.26 3.09 1smiA1 HIS 420 HB3 -0.83 -0.14 0.08 -0.04 3.20 2.27 1smiA1 HIS 420 HD2 -0.02 0.07 0.10 -0.04 6.97 7.08 1smiA1 HIS 420 HE1 -0.06 0.23 -0.22 -0.04 7.75 7.66 1smiA1 PHE 421 H 0.10 0.48 -0.13 -0.55 8.34 8.23 1smiA1 PHE 421 HA -0.10 0.13 0.88 -0.75 4.62 4.79 1smiA1 PHE 421 HB2 -0.68 0.03 -0.18 -0.04 3.15 2.28 1smiA1 PHE 421 HB3 -0.59 -0.06 -0.24 -0.04 3.06 2.13 1smiA1 PHE 421 HD2 0.14 0.06 -0.30 -0.04 7.28 7.14 1smiA1 PHE 421 HE2 0.13 -0.01 -0.17 -0.04 7.38 7.29 1smiA1 PHE 421 HZ 0.12 0.13 0.01 -0.04 7.32 7.54 1smiA1 ASP 422 H -0.05 0.67 0.25 -0.55 8.40 8.73 1smiA1 ASP 422 HA 0.02 0.16 0.89 -0.75 4.63 4.95 1smiA1 ASP 422 HB2 -0.02 -0.01 0.14 -0.04 2.71 2.78 1smiA1 ASP 422 HB3 0.01 -0.01 -0.02 -0.04 2.70 2.64 1smiA1 PHE 423 H 0.21 0.18 0.14 -0.55 8.34 8.31 1smiA1 PHE 423 HA -0.02 0.27 0.90 -0.75 4.62 5.02 1smiA1 PHE 423 HB2 0.06 -0.00 0.06 -0.04 3.15 3.23 1smiA1 PHE 423 HB3 0.00 -0.03 -0.06 -0.04 3.06 2.93 1smiA1 PHE 423 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.10 1smiA1 PHE 423 HE2 -0.08 0.05 -0.27 -0.04 7.38 7.04 1smiA1 PHE 423 HZ 0.49 -0.01 -0.14 -0.04 7.32 7.61 1smiA1 GLU 424 H 0.08 0.66 0.39 -0.55 8.60 9.18 1smiA1 GLU 424 HA 0.09 0.19 0.97 -0.75 4.29 4.78 1smiA1 GLU 424 HB2 0.02 0.07 -0.07 -0.04 2.09 2.07 1smiA1 GLU 424 HB3 0.01 -0.07 0.18 -0.04 1.99 2.07 1smiA1 GLU 424 HG2 0.09 -0.07 -0.35 -0.04 2.34 1.98 1smiA1 GLU 424 HG3 0.05 0.05 -0.01 -0.04 2.34 2.39 1smiA1 ASP 425 H 0.09 0.28 0.13 -0.55 8.40 8.36 1smiA1 ASP 425 HA 0.11 0.12 0.81 -0.75 4.63 4.92 1smiA1 ASP 425 HB2 0.09 0.08 0.14 -0.04 2.71 2.97 1smiA1 ASP 425 HB3 0.05 0.07 0.27 -0.04 2.70 3.06 1smiA1 HIS 426 H 0.28 0.30 0.07 -0.55 8.41 8.52 1smiA1 HIS 426 HA -0.00 0.11 0.05 -0.75 4.63 4.03 1smiA1 HIS 426 HB2 -0.03 0.05 0.01 -0.04 3.26 3.25 1smiA1 HIS 426 HB3 -0.03 0.01 0.01 -0.04 3.20 3.15 1smiA1 HIS 426 HD2 -0.08 0.02 -0.18 -0.04 6.97 6.69 1smiA1 HIS 426 HE1 -0.19 -0.04 -0.30 -0.04 7.75 7.17 1smiA1 THR 427 H -0.45 0.05 -0.15 -0.55 8.28 7.19 1smiA1 THR 427 HA -0.14 0.28 0.97 -0.75 4.39 4.74 1smiA1 THR 427 HB -0.13 0.04 0.11 -0.04 4.32 4.30 1smiA1 THR 427 HG23 -0.64 0.00 -0.08 -0.04 1.22 0.45 1smiA1 ASN 428 H -0.02 0.34 -0.33 -0.55 8.53 7.97 1smiA1 ASN 428 HA 0.02 0.05 0.27 -0.75 4.76 4.35 1smiA1 ASN 428 HB2 -0.00 0.00 -0.01 -0.04 2.88 2.82 1smiA1 ASN 428 HB3 -0.02 0.07 0.05 -0.04 2.79 2.85 1smiA1 ASN 428 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.97 1smiA1 ASN 428 HD22 -0.02 -0.01 0.04 -0.04 7.74 7.71 1smiA1 TYR 429 H 0.16 -0.04 -0.17 -0.55 8.29 7.68 1smiA1 TYR 429 HA -0.02 0.04 0.18 -0.75 4.56 4.01 1smiA1 TYR 429 HB2 0.09 -0.03 0.09 -0.04 3.06 3.17 1smiA1 TYR 429 HB3 0.17 -0.02 0.07 -0.04 2.98 3.17 1smiA1 TYR 429 HD2 0.05 0.01 -0.12 -0.04 7.15 7.06 1smiA1 TYR 429 HE2 -0.30 0.03 -0.19 -0.04 6.85 6.35 1smiA1 GLU 430 H -0.37 0.14 0.14 -0.55 8.60 7.95 1smiA1 GLU 430 HA -0.28 0.16 0.99 -0.75 4.29 4.41 1smiA1 GLU 430 HB2 -0.17 0.06 0.09 -0.04 2.09 2.03 1smiA1 GLU 430 HB3 -0.27 -0.04 0.08 -0.04 1.99 1.72 1smiA1 GLU 430 HG2 -0.19 0.10 -0.22 -0.04 2.34 1.98 1smiA1 GLU 430 HG3 -0.13 -0.01 0.03 -0.04 2.34 2.19 1smiA1 LEU 431 H -0.29 0.16 0.08 -0.55 8.37 7.77 1smiA1 LEU 431 HA -0.61 -0.04 0.09 -0.75 4.35 3.04 1smiA1 LEU 431 HB2 -0.61 0.04 0.05 -0.04 1.64 1.08 1smiA1 LEU 431 HB3 -0.27 0.01 0.10 -0.04 1.64 1.43 1smiA1 LEU 431 HG -0.45 -0.06 -0.33 -0.04 1.64 0.77 1smiA1 LEU 431 HD13 -0.87 -0.01 -0.11 -0.04 0.93 -0.10 1smiA1 LEU 431 HD23 -0.42 0.02 -0.08 -0.04 0.89 0.36 1smiA1 ASP 432 H -0.13 0.19 0.09 -0.55 8.40 8.00 1smiA1 ASP 432 HA -0.18 0.16 0.87 -0.75 4.63 4.72 1smiA1 ASP 432 HB2 -0.15 0.15 -0.05 -0.04 2.71 2.62 1smiA1 ASP 432 HB3 -0.02 0.11 0.21 -0.04 2.70 2.95 1smiA1 ILE 433 H -0.21 0.21 0.06 -0.55 8.25 7.76 1smiA1 ILE 433 HA -0.21 0.23 0.79 -0.75 4.18 4.23 1smiA1 ILE 433 HB -0.37 -0.02 0.10 -0.04 1.89 1.56 1smiA1 ILE 433 HG12 -0.32 0.01 -0.25 -0.04 1.49 0.88 1smiA1 ILE 433 HG13 -0.46 -0.08 -0.25 -0.04 1.21 0.38 1smiA1 ILE 433 HG23 -0.19 0.00 -0.19 -0.04 0.93 0.51 1smiA1 ILE 433 HD13 -1.59 0.02 -0.12 -0.04 0.88 -0.84 1smiA1 LYS 434 H -0.12 0.44 0.44 -0.55 8.42 8.63 1smiA1 LYS 434 HA -0.06 0.10 0.76 -0.75 4.32 4.37 1smiA1 LYS 434 HB2 -0.06 -0.02 0.10 -0.04 1.87 1.85 1smiA1 LYS 434 HB3 -0.06 -0.03 0.13 -0.04 1.79 1.79 1smiA1 LYS 434 HG2 -0.03 0.05 -0.25 -0.04 1.46 1.19 1smiA1 LYS 434 HG3 -0.03 0.02 0.04 -0.04 1.46 1.45 1smiA1 LYS 434 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.59 1smiA1 LYS 434 HD3 -0.03 -0.06 -0.06 -0.04 1.68 1.49 1smiA1 LYS 434 HE2 -0.02 -0.04 -0.07 -0.04 2.99 2.83 1smiA1 LYS 434 HE3 -0.02 0.00 -0.13 -0.04 2.99 2.81 1smiA1 GLU 435 H -0.03 0.27 0.25 -0.55 8.60 8.55 1smiA1 GLU 435 HA 0.00 0.31 0.95 -0.75 4.29 4.80 1smiA1 GLU 435 HB2 -0.01 0.27 0.33 -0.04 2.09 2.64 1smiA1 GLU 435 HB3 0.01 -0.12 0.09 -0.04 1.99 1.93 1smiA1 GLU 435 HG2 -0.00 0.09 -0.13 -0.04 2.34 2.26 1smiA1 GLU 435 HG3 -0.03 0.11 -0.07 -0.04 2.34 2.31 1smiA1 THR 436 H 0.01 0.51 0.04 -0.55 8.28 8.29 1smiA1 THR 436 HA 0.01 0.18 0.49 -0.75 4.39 4.31 1smiA1 THR 436 HB 0.02 -0.04 -0.01 -0.04 4.32 4.24 1smiA1 THR 436 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.99 1smiA1 LEU 437 H 0.02 0.10 -0.13 -0.55 8.37 7.82 1smiA1 LEU 437 HA 0.04 -0.02 0.33 -0.75 4.35 3.94 1smiA1 LEU 437 HB2 0.03 0.07 0.28 -0.04 1.64 1.98 1smiA1 LEU 437 HB3 0.04 -0.05 0.11 -0.04 1.64 1.70 1smiA1 LEU 437 HG 0.05 -0.04 -0.47 -0.04 1.64 1.14 1smiA1 LEU 437 HD13 0.09 -0.02 -0.13 -0.04 0.93 0.83 1smiA1 LEU 437 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 1smiA1 THR 438 H 0.02 0.11 -0.34 -0.55 8.28 7.52 1smiA1 THR 438 HA 0.04 0.14 0.12 -0.75 4.39 3.94 1smiA1 THR 438 HB 0.03 0.15 0.15 -0.04 4.32 4.62 1smiA1 THR 438 HG23 -0.03 0.03 0.15 -0.04 1.22 1.33 1smiA1 LEU 439 H 0.11 0.46 0.28 -0.55 8.37 8.67 1smiA1 LEU 439 HA 0.06 0.30 1.07 -0.75 4.35 5.03 1smiA1 LEU 439 HB2 0.32 0.03 -0.07 -0.04 1.64 1.88 1smiA1 LEU 439 HB3 0.23 -0.01 -0.11 -0.04 1.64 1.71 1smiA1 LEU 439 HG 0.12 -0.04 -0.16 -0.04 1.64 1.52 1smiA1 LEU 439 HD13 0.26 0.04 -0.20 -0.04 0.93 0.99 1smiA1 LEU 439 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.74 1smiA1 LYS 440 H -0.03 0.52 0.29 -0.55 8.42 8.64 1smiA1 LYS 440 HA -0.35 0.18 0.67 -0.75 4.32 4.06 1smiA1 LYS 440 HB2 -0.16 -0.00 -0.02 -0.04 1.87 1.65 1smiA1 LYS 440 HB3 -0.07 0.05 -0.12 -0.04 1.79 1.61 1smiA1 LYS 440 HG2 -0.07 0.10 0.06 -0.04 1.46 1.51 1smiA1 LYS 440 HG3 -0.10 -0.08 -0.20 -0.04 1.46 1.04 1smiA1 LYS 440 HD2 -0.04 -0.04 -0.13 -0.04 1.69 1.45 1smiA1 LYS 440 HD3 -0.03 0.02 -0.15 -0.04 1.68 1.48 1smiA1 LYS 440 HE2 -0.03 -0.04 -0.20 -0.04 2.99 2.69 1smiA1 LYS 440 HE3 -0.01 0.00 -0.17 -0.04 2.99 2.77 1smiA1 PRO 441 HA -0.34 0.22 0.75 -0.51 4.44 4.56 1smiA1 PRO 441 HB2 -0.43 -0.01 0.05 -0.04 2.28 1.85 1smiA1 PRO 441 HB3 -0.70 0.05 -0.01 -0.04 2.02 1.32 1smiA1 PRO 441 HG2 -0.38 -0.02 -0.03 -0.04 2.03 1.56 1smiA1 PRO 441 HG3 -1.03 0.09 -0.18 -0.04 2.03 0.86 1smiA1 PRO 441 HD2 -0.51 0.06 0.18 -0.04 3.68 3.38 1smiA1 PRO 441 HD3 -1.86 0.21 0.10 -0.04 3.65 2.07 1smiA1 GLU 442 H -0.11 0.59 0.42 -0.55 8.60 8.95 1smiA1 GLU 442 HA -0.06 -0.07 0.16 -0.75 4.29 3.57 1smiA1 GLU 442 HB2 -0.05 -0.05 0.09 -0.04 2.09 2.04 1smiA1 GLU 442 HB3 -0.04 0.09 0.11 -0.04 1.99 2.11 1smiA1 GLU 442 HG2 -0.00 0.04 -0.23 -0.04 2.34 2.11 1smiA1 GLU 442 HG3 -0.02 -0.07 0.02 -0.04 2.34 2.22 1smiA1 GLY 443 H -0.03 0.08 0.21 -0.55 8.43 8.13 1smiA1 GLY 443 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 1smiA1 GLY 443 HA3 0.07 0.13 0.27 -0.51 4.01 3.97 1smiA1 PHE 444 H -0.13 0.28 -0.11 -0.55 8.34 7.83 1smiA1 PHE 444 HA -1.43 0.05 0.46 -0.75 4.62 2.95 1smiA1 PHE 444 HB2 -0.94 0.04 -0.02 -0.04 3.15 2.19 1smiA1 PHE 444 HB3 -0.42 -0.05 0.17 -0.04 3.06 2.72 1smiA1 PHE 444 HD2 -0.49 -0.05 0.02 -0.04 7.28 6.72 1smiA1 PHE 444 HE2 -0.08 0.01 -0.05 -0.04 7.38 7.22 1smiA1 PHE 444 HZ -0.10 0.05 -0.36 -0.04 7.32 6.87 1smiA1 VAL 445 H -0.30 0.22 0.31 -0.55 8.24 7.92 1smiA1 VAL 445 HA -0.34 0.22 0.98 -0.75 4.13 4.24 1smiA1 VAL 445 HB -0.05 0.05 0.11 -0.04 2.12 2.19 1smiA1 VAL 445 HG13 -0.08 0.02 -0.17 -0.04 0.97 0.69 1smiA1 VAL 445 HG23 -0.27 -0.01 0.02 -0.04 0.95 0.65 1smiA1 VAL 446 H -0.22 0.46 0.36 -0.55 8.24 8.30 1smiA1 VAL 446 HA 0.15 0.07 0.71 -0.75 4.13 4.30 1smiA1 VAL 446 HB 0.00 0.10 0.12 -0.04 2.12 2.30 1smiA1 VAL 446 HG13 -0.35 -0.03 -0.19 -0.04 0.97 0.36 1smiA1 VAL 446 HG23 -0.35 -0.02 -0.22 -0.04 0.95 0.31 1smiA1 LYS 447 H -0.00 0.52 0.43 -0.55 8.42 8.81 1smiA1 LYS 447 HA -0.28 0.15 1.00 -0.75 4.32 4.43 1smiA1 LYS 447 HB2 -0.21 -0.08 0.18 -0.04 1.87 1.72 1smiA1 LYS 447 HB3 -0.20 0.11 0.08 -0.04 1.79 1.74 1smiA1 LYS 447 HG2 -0.36 0.33 0.16 -0.04 1.46 1.54 1smiA1 LYS 447 HG3 -1.23 -0.17 -0.12 -0.04 1.46 -0.10 1smiA1 LYS 447 HD2 -0.28 -0.11 -0.01 -0.04 1.69 1.25 1smiA1 LYS 447 HD3 -0.19 0.06 0.02 -0.04 1.68 1.53 1smiA1 LYS 447 HE2 -0.19 0.17 -0.16 -0.04 2.99 2.78 1smiA1 LYS 447 HE3 -0.26 -0.10 -0.09 -0.04 2.99 2.50 1smiA1 ALA 448 H -0.30 0.28 0.11 -0.55 8.40 7.94 1smiA1 ALA 448 HA -0.38 0.27 0.96 -0.75 4.34 4.44 1smiA1 ALA 448 HB3 -0.70 0.00 -0.09 -0.04 1.41 0.57 1smiA1 LYS 449 H -0.13 0.76 0.26 -0.55 8.42 8.75 1smiA1 LYS 449 HA 0.01 0.14 0.94 -0.75 4.32 4.65 1smiA1 LYS 449 HB2 -0.04 -0.05 0.04 -0.04 1.87 1.79 1smiA1 LYS 449 HB3 -0.02 -0.04 0.13 -0.04 1.79 1.82 1smiA1 LYS 449 HG2 0.00 0.14 -0.01 -0.04 1.46 1.55 1smiA1 LYS 449 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 1smiA1 LYS 449 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 1smiA1 LYS 449 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.61 1smiA1 LYS 449 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 1smiA1 LYS 449 HE3 -0.01 -0.05 -0.00 -0.04 2.99 2.89 1smiA1 SER 450 H 0.11 0.17 0.17 -0.55 8.46 8.36 1smiA1 SER 450 HA -0.04 0.22 0.50 -0.75 4.49 4.42 1smiA1 SER 450 HB2 0.18 0.09 0.15 -0.04 3.95 4.33 1smiA1 SER 450 HB3 0.05 -0.01 0.20 -0.04 3.93 4.14 1smiA1 LYS 451 H -0.19 0.78 0.29 -0.55 8.42 8.74 1smiA1 LYS 451 HA -0.04 0.10 0.73 -0.75 4.32 4.36 1smiA1 LYS 451 HB2 -0.12 0.10 0.01 -0.04 1.87 1.81 1smiA1 LYS 451 HB3 -0.07 -0.03 0.08 -0.04 1.79 1.73 1smiA1 LYS 451 HG2 -0.03 -0.08 -0.05 -0.04 1.46 1.26 1smiA1 LYS 451 HG3 -0.05 -0.07 -0.21 -0.04 1.46 1.09 1smiA1 LYS 451 HD2 -0.08 0.23 -0.25 -0.04 1.69 1.55 1smiA1 LYS 451 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.52 1smiA1 LYS 451 HE2 0.00 -0.15 -0.25 -0.04 2.99 2.56 1smiA1 LYS 451 HE3 0.03 0.25 -0.29 -0.04 2.99 2.94 1smiA1 LYS 452 H -0.08 0.02 -0.25 -0.55 8.42 7.56 1smiA1 LYS 452 HA -0.03 -0.01 0.23 -0.75 4.32 3.75 1smiA1 LYS 452 HB2 -0.02 0.15 -0.01 -0.04 1.87 1.95 1smiA1 LYS 452 HB3 -0.01 -0.05 0.11 -0.04 1.79 1.79 1smiA1 LYS 452 HG2 -0.02 0.08 -0.31 -0.04 1.46 1.18 1smiA1 LYS 452 HG3 -0.01 -0.02 -0.11 -0.04 1.46 1.27 1smiA1 LYS 452 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 1smiA1 LYS 452 HD3 -0.01 0.00 0.00 -0.04 1.68 1.64 1smiA1 LYS 452 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 1smiA1 LYS 452 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 1smiA1 ILE 453 H -0.00 0.09 -0.07 -0.55 8.25 7.71 1smiA1 ILE 453 HA -0.01 0.21 0.88 -0.75 4.18 4.51 1smiA1 ILE 453 HB -0.07 -0.07 -0.00 -0.04 1.89 1.71 1smiA1 ILE 453 HG12 -0.06 -0.01 -0.08 -0.04 1.49 1.30 1smiA1 ILE 453 HG13 -0.06 0.07 -0.51 -0.04 1.21 0.67 1smiA1 ILE 453 HG23 -0.05 0.04 -0.17 -0.04 0.93 0.71 1smiA1 ILE 453 HD13 -0.14 0.01 -0.06 -0.04 0.88 0.64 1smiA1 PRO 454 HA 0.01 -0.08 0.36 -0.51 4.44 4.22 1smiA1 PRO 454 HB2 0.02 0.02 0.04 -0.04 2.28 2.32 1smiA1 PRO 454 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 1smiA1 PRO 454 HG2 0.00 -0.00 0.08 -0.04 2.03 2.07 1smiA1 PRO 454 HG3 0.00 0.00 0.07 -0.04 2.03 2.06 1smiA1 PRO 454 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 1smiA1 PRO 454 HD3 0.00 0.33 0.26 -0.04 3.65 4.20 1smiA1 LEU 455 H -0.02 0.00 0.17 -0.55 8.37 7.97 1smiA1 LEU 455 HA 0.02 0.36 0.79 -0.75 4.35 4.76 1smiA1 LEU 455 HB2 -0.08 -0.08 0.12 -0.04 1.64 1.57 1smiA1 LEU 455 HB3 -0.05 0.05 0.01 -0.04 1.64 1.60 1smiA1 LEU 455 HG -0.13 -0.02 0.07 -0.04 1.64 1.52 1smiA1 LEU 455 HD13 -0.33 0.04 0.08 -0.04 0.93 0.68 1smiA1 LEU 455 HD23 -0.20 -0.02 -0.01 -0.04 0.89 0.62 1smiA1 GLY 456 H -0.00 0.27 -0.13 -0.55 8.43 8.02 1smiA1 GLY 456 HA2 0.00 0.24 0.57 -0.51 4.01 4.31 1smiA1 GLY 456 HA3 0.01 0.00 0.11 -0.51 4.01 3.62