============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 11 0.840 31.658 22.008 24.806 -99.200 -91.000 TYR 16 0.840 25.164 29.807 21.623 -99.200 -91.000 PHE 17 1.000 29.115 27.410 28.571 -99.200 -91.000 TYR 21 0.840 28.626 35.059 40.670 -99.200 -91.000 PHE 29 1.000 27.017 26.712 41.739 -99.200 -91.000 PHE 33 1.000 21.617 32.458 31.933 -99.200 -91.000 PHE 40 1.000 18.892 28.376 39.720 -99.200 -91.000 TRP 41 1.040 18.673 21.268 36.940 -99.200 -91.000 TRP6 41 1.020 20.750 20.274 36.388 -99.200 -91.000 TYR 46 0.840 23.829 16.806 51.174 -99.200 -91.000 HIS 55 0.900 29.998 19.614 34.825 -99.200 -91.000 PHE 58 1.000 24.252 26.189 47.459 -99.200 -91.000 PHE 66 1.000 20.064 24.578 51.398 -99.200 -91.000 HIS 76 0.900 13.591 12.546 31.510 -99.200 -91.000 TYR 77 0.840 20.911 19.234 28.227 -99.200 -91.000 TYR 88 0.840 12.045 28.680 49.510 -99.200 -91.000 PHE 114 1.000 22.656 15.530 33.267 -99.200 -91.000 TYR 116 0.840 32.872 13.204 29.265 -99.200 -91.000 PHE 119 1.000 24.719 22.265 30.334 -99.200 -91.000 TYR 127 0.840 4.573 31.849 28.832 -99.200 -91.000 TYR 134 0.840 5.854 20.800 46.615 -99.200 -91.000 PHE 139 1.000 12.093 37.623 33.068 -99.200 -91.000 HIS 146 0.900 6.737 44.961 41.515 -99.200 -91.000 PHE 153 1.000 13.442 35.485 28.480 -99.200 -91.000 TYR 156 0.840 24.231 39.255 18.857 -99.200 -91.000 TYR 175 0.840 23.398 42.813 21.486 -99.200 -91.000 TYR 176 0.840 16.601 45.157 16.721 -99.200 -91.000 HIS 181 0.900 6.730 39.522 12.287 -99.200 -91.000 TRP 182 1.040 7.090 43.475 18.886 -99.200 -91.000 TRP6 182 1.020 8.351 42.631 20.693 -99.200 -91.000 TYR 190 0.840 7.701 23.177 25.593 -99.200 -91.000 TRP 191 1.040 9.231 31.719 26.028 -99.200 -91.000 TRP6 191 1.020 8.263 33.878 26.328 -99.200 -91.000 PHE 193 1.000 7.397 31.416 17.068 -99.200 -91.000 TYR 243 0.840 30.446 9.396 13.680 -99.200 -91.000 PHE 246 1.000 20.146 12.766 7.230 -99.200 -91.000 TYR 255 0.840 28.062 25.072 -6.709 -99.200 -91.000 PHE 261 1.000 11.897 27.445 9.173 -99.200 -91.000 TYR 268 0.840 11.228 35.917 10.443 -99.200 -91.000 TYR 275 0.840 20.926 25.038 4.950 -99.200 -91.000 PHE 282 1.000 31.246 16.011 5.760 -99.200 -91.000 PHE 287 1.000 17.306 22.596 7.978 -99.200 -91.000 HIS 292 0.900 7.090 10.247 10.538 -99.200 -91.000 TRP 296 1.040 8.461 22.140 11.730 -99.200 -91.000 TRP6 296 1.020 10.321 22.059 10.286 -99.200 -91.000 PHE 302 1.000 14.306 31.256 13.223 -99.200 -91.000 TYR 306 0.840 16.289 35.522 11.153 -99.200 -91.000 TYR 307 0.840 18.247 41.297 20.168 -99.200 -91.000 PHE 310 1.000 12.977 34.082 23.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmsA1 GLY 1 HA2 0.04 0.02 0.05 -0.51 4.01 3.61 1cmsA1 GLY 1 HA3 0.05 0.00 -0.41 -0.51 4.01 3.14 1cmsA1 GLU 2 H 0.04 0.61 -0.10 -0.55 8.60 8.60 1cmsA1 GLU 2 HA 0.04 0.17 0.94 -0.75 4.29 4.69 1cmsA1 GLU 2 HB2 0.04 0.14 0.08 -0.04 2.09 2.31 1cmsA1 GLU 2 HB3 0.04 -0.07 0.01 -0.04 1.99 1.93 1cmsA1 GLU 2 HG2 0.03 0.05 -0.06 -0.04 2.34 2.33 1cmsA1 GLU 2 HG3 0.03 0.03 -0.21 -0.04 2.34 2.15 1cmsA1 VAL 3 H 0.05 0.22 0.21 -0.55 8.24 8.17 1cmsA1 VAL 3 HA 0.09 0.40 1.03 -0.75 4.13 4.89 1cmsA1 VAL 3 HB 0.06 -0.02 0.14 -0.04 2.12 2.25 1cmsA1 VAL 3 HG13 0.07 -0.02 -0.20 -0.04 0.97 0.78 1cmsA1 VAL 3 HG23 0.08 -0.01 -0.19 -0.04 0.95 0.79 1cmsA1 ALA 4 H 0.08 0.37 0.32 -0.55 8.40 8.62 1cmsA1 ALA 4 HA 0.05 0.10 0.91 -0.75 4.34 4.65 1cmsA1 ALA 4 HB3 0.05 -0.00 0.00 -0.04 1.41 1.42 1cmsA1 SER 5 H 0.05 0.22 0.19 -0.55 8.46 8.37 1cmsA1 SER 5 HA 0.04 0.24 1.00 -0.75 4.49 5.02 1cmsA1 SER 5 HB2 0.06 -0.01 0.15 -0.04 3.95 4.10 1cmsA1 SER 5 HB3 0.06 0.04 -0.01 -0.04 3.93 3.97 1cmsA1 VAL 6 H -0.04 0.78 0.27 -0.55 8.24 8.70 1cmsA1 VAL 6 HA 0.01 0.21 0.83 -0.75 4.13 4.42 1cmsA1 VAL 6 HB -0.36 -0.08 0.15 -0.04 2.12 1.79 1cmsA1 VAL 6 HG13 -0.11 0.02 -0.09 -0.04 0.97 0.75 1cmsA1 VAL 6 HG23 -0.09 0.00 -0.22 -0.04 0.95 0.61 1cmsA1 PRO 7 HA 0.04 0.17 0.66 -0.51 4.44 4.79 1cmsA1 PRO 7 HB2 0.06 0.11 0.05 -0.04 2.28 2.46 1cmsA1 PRO 7 HB3 0.06 0.02 0.13 -0.04 2.02 2.19 1cmsA1 PRO 7 HG2 0.07 -0.01 0.16 -0.04 2.03 2.22 1cmsA1 PRO 7 HG3 0.07 0.05 0.10 -0.04 2.03 2.20 1cmsA1 PRO 7 HD2 0.06 0.09 0.28 -0.04 3.68 4.07 1cmsA1 PRO 7 HD3 0.05 0.15 -0.06 -0.04 3.65 3.75 1cmsA1 LEU 8 H 0.02 0.26 -0.23 -0.55 8.37 7.87 1cmsA1 LEU 8 HA 0.04 0.19 0.62 -0.75 4.35 4.44 1cmsA1 LEU 8 HB2 0.10 -0.08 -0.12 -0.04 1.64 1.50 1cmsA1 LEU 8 HB3 0.08 -0.05 -0.12 -0.04 1.64 1.51 1cmsA1 LEU 8 HG -0.04 -0.02 -0.19 -0.04 1.64 1.35 1cmsA1 LEU 8 HD13 -0.04 0.00 -0.18 -0.04 0.93 0.68 1cmsA1 LEU 8 HD23 -0.04 0.01 -0.33 -0.04 0.89 0.49 1cmsA1 THR 9 H -0.21 0.50 0.32 -0.55 8.28 8.34 1cmsA1 THR 9 HA -0.15 0.17 0.80 -0.75 4.39 4.45 1cmsA1 THR 9 HB -0.20 0.06 0.14 -0.04 4.32 4.28 1cmsA1 THR 9 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.01 1cmsA1 ASN 10 H -0.29 0.28 0.17 -0.55 8.53 8.14 1cmsA1 ASN 10 HA -0.70 0.58 1.43 -0.75 4.76 5.32 1cmsA1 ASN 10 HB2 -1.10 -0.10 -0.17 -0.04 2.88 1.48 1cmsA1 ASN 10 HB3 -1.66 -0.01 -0.16 -0.04 2.79 0.92 1cmsA1 ASN 10 HD21 -0.14 0.13 0.14 -0.04 7.03 7.12 1cmsA1 ASN 10 HD22 -0.26 -0.06 0.26 -0.04 7.74 7.64 1cmsA1 TYR 11 H -0.07 0.63 0.23 -0.55 8.29 8.53 1cmsA1 TYR 11 HA 0.05 0.16 0.72 -0.75 4.56 4.74 1cmsA1 TYR 11 HB2 0.51 0.07 0.04 -0.04 3.06 3.64 1cmsA1 TYR 11 HB3 0.32 -0.08 0.27 -0.04 2.98 3.45 1cmsA1 TYR 11 HD2 0.17 -0.04 0.05 -0.04 7.15 7.29 1cmsA1 TYR 11 HE2 0.09 0.01 -0.01 -0.04 6.85 6.90 1cmsA1 LEU 12 H -0.12 0.36 0.02 -0.55 8.37 8.08 1cmsA1 LEU 12 HA -0.11 0.09 0.30 -0.75 4.35 3.88 1cmsA1 LEU 12 HB2 -0.38 0.02 -0.14 -0.04 1.64 1.10 1cmsA1 LEU 12 HB3 -0.14 0.04 0.09 -0.04 1.64 1.60 1cmsA1 LEU 12 HG -0.14 0.02 0.13 -0.04 1.64 1.61 1cmsA1 LEU 12 HD13 -0.16 0.01 0.01 -0.04 0.93 0.74 1cmsA1 LEU 12 HD23 -0.06 0.01 0.02 -0.04 0.89 0.82 1cmsA1 ASP 13 H -0.14 0.11 -0.13 -0.55 8.40 7.70 1cmsA1 ASP 13 HA 0.09 0.04 0.19 -0.75 4.63 4.20 1cmsA1 ASP 13 HB2 0.01 0.28 -0.07 -0.04 2.71 2.89 1cmsA1 ASP 13 HB3 0.06 0.03 0.11 -0.04 2.70 2.85 1cmsA1 SER 14 H 0.02 0.05 -0.60 -0.55 8.46 7.38 1cmsA1 SER 14 HA 0.16 0.08 0.81 -0.75 4.49 4.79 1cmsA1 SER 14 HB2 0.06 0.17 -0.10 -0.04 3.95 4.03 1cmsA1 SER 14 HB3 0.16 0.14 0.05 -0.04 3.93 4.24 1cmsA1 GLN 15 H 0.14 0.20 0.05 -0.55 8.47 8.32 1cmsA1 GLN 15 HA 0.30 0.26 0.95 -0.75 4.36 5.11 1cmsA1 GLN 15 HB2 0.59 -0.04 0.18 -0.04 2.15 2.83 1cmsA1 GLN 15 HB3 0.68 0.01 -0.12 -0.04 2.02 2.55 1cmsA1 GLN 15 HG2 0.73 0.02 -0.03 -0.04 2.40 3.08 1cmsA1 GLN 15 HG3 0.48 0.05 -0.27 -0.04 2.39 2.60 1cmsA1 GLN 15 HE21 0.35 0.08 0.01 -0.04 6.97 7.37 1cmsA1 GLN 15 HE22 0.48 0.03 -0.05 -0.04 7.69 8.11 1cmsA1 TYR 16 H 0.29 0.30 0.05 -0.55 8.29 8.37 1cmsA1 TYR 16 HA -0.25 0.35 0.83 -0.75 4.56 4.73 1cmsA1 TYR 16 HB2 -0.01 0.04 0.07 -0.04 3.06 3.11 1cmsA1 TYR 16 HB3 -0.07 -0.01 -0.07 -0.04 2.98 2.79 1cmsA1 TYR 16 HD2 -0.05 -0.01 -0.34 -0.04 7.15 6.72 1cmsA1 TYR 16 HE2 -0.06 0.04 -0.30 -0.04 6.85 6.49 1cmsA1 PHE 17 H -0.68 0.74 0.34 -0.55 8.34 8.19 1cmsA1 PHE 17 HA 0.14 0.15 0.96 -0.75 4.62 5.12 1cmsA1 PHE 17 HB2 0.07 -0.02 -0.24 -0.04 3.15 2.92 1cmsA1 PHE 17 HB3 0.07 -0.08 -0.39 -0.04 3.06 2.62 1cmsA1 PHE 17 HD2 0.16 -0.06 -0.33 -0.04 7.28 7.01 1cmsA1 PHE 17 HE2 0.10 -0.03 -0.08 -0.04 7.38 7.33 1cmsA1 PHE 17 HZ 0.06 0.01 -0.17 -0.04 7.32 7.19 1cmsA1 GLY 18 H 0.35 0.49 0.34 -0.55 8.43 9.06 1cmsA1 GLY 18 HA2 0.28 0.25 0.89 -0.51 4.01 4.91 1cmsA1 GLY 18 HA3 0.39 0.06 0.32 -0.51 4.01 4.27 1cmsA1 LYS 19 H 0.18 0.20 0.22 -0.55 8.42 8.46 1cmsA1 LYS 19 HA 0.01 0.38 1.14 -0.75 4.32 5.10 1cmsA1 LYS 19 HB2 0.11 -0.03 0.19 -0.04 1.87 2.09 1cmsA1 LYS 19 HB3 0.03 -0.02 -0.16 -0.04 1.79 1.60 1cmsA1 LYS 19 HG2 -0.03 -0.02 -0.06 -0.04 1.46 1.32 1cmsA1 LYS 19 HG3 -0.09 0.17 0.04 -0.04 1.46 1.54 1cmsA1 LYS 19 HD2 0.10 -0.01 0.01 -0.04 1.69 1.75 1cmsA1 LYS 19 HD3 0.06 0.00 -0.05 -0.04 1.68 1.66 1cmsA1 LYS 19 HE2 0.07 0.03 -0.18 -0.04 2.99 2.87 1cmsA1 LYS 19 HE3 0.13 -0.02 -0.05 -0.04 2.99 3.01 1cmsA1 ILE 20 H -0.13 0.58 0.38 -0.55 8.25 8.53 1cmsA1 ILE 20 HA -0.05 0.23 0.88 -0.75 4.18 4.49 1cmsA1 ILE 20 HB 0.01 0.05 0.02 -0.04 1.89 1.93 1cmsA1 ILE 20 HG12 -0.08 -0.06 -0.20 -0.04 1.49 1.12 1cmsA1 ILE 20 HG13 -0.01 -0.00 -0.10 -0.04 1.21 1.06 1cmsA1 ILE 20 HG23 0.07 -0.03 -0.28 -0.04 0.93 0.64 1cmsA1 ILE 20 HD13 0.19 0.00 -0.35 -0.04 0.88 0.68 1cmsA1 TYR 21 H 0.12 0.62 0.38 -0.55 8.29 8.85 1cmsA1 TYR 21 HA 0.16 0.39 1.07 -0.75 4.56 5.43 1cmsA1 TYR 21 HB2 0.09 -0.06 0.11 -0.04 3.06 3.15 1cmsA1 TYR 21 HB3 0.10 -0.02 -0.10 -0.04 2.98 2.92 1cmsA1 TYR 21 HD2 0.06 0.06 -0.25 -0.04 7.15 6.97 1cmsA1 TYR 21 HE2 0.03 -0.01 -0.11 -0.04 6.85 6.72 1cmsA1 LEU 22 H 0.35 0.72 0.34 -0.55 8.37 9.22 1cmsA1 LEU 22 HA 0.14 0.34 0.92 -0.75 4.35 5.00 1cmsA1 LEU 22 HB2 0.05 -0.04 -0.23 -0.04 1.64 1.38 1cmsA1 LEU 22 HB3 0.17 -0.00 0.02 -0.04 1.64 1.79 1cmsA1 LEU 22 HG -0.54 -0.01 -0.26 -0.04 1.64 0.78 1cmsA1 LEU 22 HD13 -0.05 0.03 -0.24 -0.04 0.93 0.63 1cmsA1 LEU 22 HD23 -1.16 -0.01 -0.20 -0.04 0.89 -0.53 1cmsA1 GLY 23 H 0.17 0.47 0.22 -0.55 8.43 8.74 1cmsA1 GLY 23 HA2 0.28 -0.12 0.33 -0.51 4.01 3.99 1cmsA1 GLY 23 HA3 0.42 0.20 0.57 -0.51 4.01 4.69 1cmsA1 THR 24 H 0.19 0.05 0.15 -0.55 8.28 8.13 1cmsA1 THR 24 HA 0.10 0.11 0.67 -0.75 4.39 4.52 1cmsA1 THR 24 HB 0.09 -0.13 0.16 -0.04 4.32 4.41 1cmsA1 THR 24 HG23 0.06 0.04 -0.04 -0.04 1.22 1.23 1cmsA1 PRO 25 HA 0.06 0.07 0.34 -0.51 4.44 4.41 1cmsA1 PRO 25 HB2 0.03 0.08 0.01 -0.04 2.28 2.37 1cmsA1 PRO 25 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 1cmsA1 PRO 25 HG2 0.04 0.06 -0.07 -0.04 2.03 2.02 1cmsA1 PRO 25 HG3 0.03 0.01 0.07 -0.04 2.03 2.09 1cmsA1 PRO 25 HD2 0.05 0.37 0.46 -0.04 3.68 4.51 1cmsA1 PRO 25 HD3 0.04 0.04 0.26 -0.04 3.65 3.95 1cmsA1 PRO 26 HA 0.20 0.17 -0.02 -0.51 4.44 4.28 1cmsA1 PRO 26 HB2 0.05 -0.01 -0.06 -0.04 2.28 2.22 1cmsA1 PRO 26 HB3 0.16 -0.00 -0.08 -0.04 2.02 2.06 1cmsA1 PRO 26 HG2 -0.06 0.01 0.03 -0.04 2.03 1.97 1cmsA1 PRO 26 HG3 -0.01 0.05 0.01 -0.04 2.03 2.04 1cmsA1 PRO 26 HD2 0.03 0.08 0.14 -0.04 3.68 3.89 1cmsA1 PRO 26 HD3 0.05 0.11 0.15 -0.04 3.65 3.92 1cmsA1 GLN 27 H 0.31 0.51 0.20 -0.55 8.47 8.95 1cmsA1 GLN 27 HA 0.08 0.12 0.82 -0.75 4.36 4.62 1cmsA1 GLN 27 HB2 0.55 -0.06 0.11 -0.04 2.15 2.70 1cmsA1 GLN 27 HB3 0.05 0.00 0.12 -0.04 2.02 2.15 1cmsA1 GLN 27 HG2 0.09 0.03 -0.07 -0.04 2.40 2.42 1cmsA1 GLN 27 HG3 0.25 0.15 -0.06 -0.04 2.39 2.69 1cmsA1 GLN 27 HE21 -0.61 0.09 -0.09 -0.04 6.97 6.32 1cmsA1 GLN 27 HE22 0.07 0.06 -0.12 -0.04 7.69 7.66 1cmsA1 GLU 28 H -0.14 0.16 0.15 -0.55 8.60 8.23 1cmsA1 GLU 28 HA -0.31 0.28 1.12 -0.75 4.29 4.61 1cmsA1 GLU 28 HB2 0.27 -0.01 0.01 -0.04 2.09 2.32 1cmsA1 GLU 28 HB3 -0.10 -0.04 0.05 -0.04 1.99 1.86 1cmsA1 GLU 28 HG2 -0.23 0.03 -0.20 -0.04 2.34 1.90 1cmsA1 GLU 28 HG3 -0.71 0.04 -0.00 -0.04 2.34 1.63 1cmsA1 PHE 29 H -0.23 0.76 0.41 -0.55 8.34 8.72 1cmsA1 PHE 29 HA -0.07 0.12 0.76 -0.75 4.62 4.68 1cmsA1 PHE 29 HB2 -0.10 -0.03 -0.11 -0.04 3.15 2.86 1cmsA1 PHE 29 HB3 -0.11 -0.01 -0.05 -0.04 3.06 2.86 1cmsA1 PHE 29 HD2 -0.05 0.03 -0.17 -0.04 7.28 7.06 1cmsA1 PHE 29 HE2 0.09 0.02 -0.42 -0.04 7.38 7.02 1cmsA1 PHE 29 HZ 0.25 -0.08 -0.31 -0.04 7.32 7.14 1cmsA1 THR 30 H 0.05 0.17 0.21 -0.55 8.28 8.16 1cmsA1 THR 30 HA 0.02 0.44 1.08 -0.75 4.39 5.18 1cmsA1 THR 30 HB 0.02 -0.00 0.01 -0.04 4.32 4.31 1cmsA1 THR 30 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 1cmsA1 VAL 31 H -0.04 0.76 0.32 -0.55 8.24 8.73 1cmsA1 VAL 31 HA -0.20 0.25 0.78 -0.75 4.13 4.21 1cmsA1 VAL 31 HB -0.22 0.02 -0.28 -0.04 2.12 1.59 1cmsA1 VAL 31 HG13 -0.92 0.00 -0.29 -0.04 0.97 -0.28 1cmsA1 VAL 31 HG23 -0.27 -0.03 -0.41 -0.04 0.95 0.20 1cmsA1 LEU 32 H -0.45 0.56 0.27 -0.55 8.37 8.21 1cmsA1 LEU 32 HA -0.09 0.25 0.64 -0.75 4.35 4.40 1cmsA1 LEU 32 HB2 -1.29 0.03 0.07 -0.04 1.64 0.41 1cmsA1 LEU 32 HB3 -0.66 -0.11 0.22 -0.04 1.64 1.06 1cmsA1 LEU 32 HG -0.16 0.07 -0.33 -0.04 1.64 1.18 1cmsA1 LEU 32 HD13 -0.26 0.04 -0.05 -0.04 0.93 0.62 1cmsA1 LEU 32 HD23 -0.35 -0.01 -0.06 -0.04 0.89 0.43 1cmsA1 PHE 33 H 0.19 0.29 0.22 -0.55 8.34 8.49 1cmsA1 PHE 33 HA -0.16 0.22 0.57 -0.75 4.62 4.50 1cmsA1 PHE 33 HB2 -0.11 -0.00 0.10 -0.04 3.15 3.09 1cmsA1 PHE 33 HB3 -0.21 0.01 -0.03 -0.04 3.06 2.79 1cmsA1 PHE 33 HD2 -0.12 0.02 -0.02 -0.04 7.28 7.12 1cmsA1 PHE 33 HE2 -0.06 -0.06 -0.08 -0.04 7.38 7.14 1cmsA1 PHE 33 HZ -0.04 0.07 -0.22 -0.04 7.32 7.09 1cmsA1 ASP 34 H -0.06 0.70 0.21 -0.55 8.40 8.70 1cmsA1 ASP 34 HA 0.01 0.03 0.66 -0.75 4.63 4.58 1cmsA1 ASP 34 HB2 -0.07 0.20 -0.14 -0.04 2.71 2.66 1cmsA1 ASP 34 HB3 -0.00 -0.03 0.06 -0.04 2.70 2.69 1cmsA1 THR 35 H 0.00 0.13 0.17 -0.55 8.28 8.03 1cmsA1 THR 35 HA 0.08 0.13 0.17 -0.75 4.39 4.01 1cmsA1 THR 35 HB -0.07 0.11 0.15 -0.04 4.32 4.46 1cmsA1 THR 35 HG23 -0.88 0.05 -0.04 -0.04 1.22 0.31 1cmsA1 GLY 36 H 0.14 -0.05 -0.36 -0.55 8.43 7.61 1cmsA1 GLY 36 HA2 0.40 0.17 0.53 -0.51 4.01 4.60 1cmsA1 GLY 36 HA3 0.24 -0.01 0.24 -0.51 4.01 3.97 1cmsA1 SER 37 H 0.14 0.46 0.02 -0.55 8.46 8.53 1cmsA1 SER 37 HA 0.08 0.18 0.53 -0.75 4.49 4.53 1cmsA1 SER 37 HB2 0.14 -0.05 0.12 -0.04 3.95 4.12 1cmsA1 SER 37 HB3 0.18 0.15 -0.12 -0.04 3.93 4.10 1cmsA1 SER 38 H 0.06 0.21 0.01 -0.55 8.46 8.19 1cmsA1 SER 38 HA 0.05 0.11 0.55 -0.75 4.49 4.44 1cmsA1 SER 38 HB2 0.02 0.02 -0.47 -0.04 3.95 3.48 1cmsA1 SER 38 HB3 0.03 0.03 -0.16 -0.04 3.93 3.79 1cmsA1 ASP 39 H 0.11 0.03 0.02 -0.55 8.40 8.02 1cmsA1 ASP 39 HA 0.12 0.20 0.73 -0.75 4.63 4.92 1cmsA1 ASP 39 HB2 0.23 0.01 -0.07 -0.04 2.71 2.83 1cmsA1 ASP 39 HB3 0.16 0.07 -0.00 -0.04 2.70 2.89 1cmsA1 PHE 40 H 0.23 0.24 0.10 -0.55 8.34 8.35 1cmsA1 PHE 40 HA -0.16 0.34 0.94 -0.75 4.62 4.98 1cmsA1 PHE 40 HB2 -0.07 -0.07 0.01 -0.04 3.15 2.98 1cmsA1 PHE 40 HB3 -0.03 0.09 0.11 -0.04 3.06 3.19 1cmsA1 PHE 40 HD2 -0.17 0.21 0.04 -0.04 7.28 7.32 1cmsA1 PHE 40 HE2 -0.20 0.01 -0.21 -0.04 7.38 6.93 1cmsA1 PHE 40 HZ -0.19 0.00 -0.22 -0.04 7.32 6.87 1cmsA1 TRP 41 H -0.45 0.57 0.25 -0.55 7.97 7.80 1cmsA1 TRP 41 HA -0.50 0.12 0.56 -0.75 4.62 4.05 1cmsA1 TRP 41 HB2 -0.22 0.07 -0.14 -0.04 3.23 2.90 1cmsA1 TRP 41 HB3 -0.16 0.00 -0.13 -0.04 3.23 2.90 1cmsA1 TRP 41 HD1 -0.04 -0.06 -0.44 -0.04 7.22 6.65 1cmsA1 TRP 41 HE1 0.01 -0.01 -0.20 -0.04 10.20 9.97 1cmsA1 TRP 41 HE3 -0.21 0.10 -0.63 -0.04 7.59 6.81 1cmsA1 TRP 41 HZ2 0.12 -0.01 -0.22 -0.04 7.44 7.28 1cmsA1 TRP 41 HZ3 -0.26 0.16 -0.14 -0.04 7.13 6.86 1cmsA1 TRP 41 HH2 -0.07 0.07 -0.19 -0.04 7.19 6.96 1cmsA1 VAL 42 H -0.12 0.69 0.24 -0.55 8.24 8.49 1cmsA1 VAL 42 HA -0.29 0.14 0.53 -0.75 4.13 3.75 1cmsA1 VAL 42 HB -0.72 -0.17 -0.39 -0.04 2.12 0.80 1cmsA1 VAL 42 HG13 -0.82 0.05 -0.13 -0.04 0.97 0.03 1cmsA1 VAL 42 HG23 -0.69 0.01 -0.19 -0.04 0.95 0.03 1cmsA1 PRO 43 HA 0.04 -0.09 0.62 -0.51 4.44 4.51 1cmsA1 PRO 43 HB2 0.07 0.12 -0.00 -0.04 2.28 2.43 1cmsA1 PRO 43 HB3 0.03 -0.06 0.05 -0.04 2.02 2.00 1cmsA1 PRO 43 HG2 0.09 0.22 0.06 -0.04 2.03 2.35 1cmsA1 PRO 43 HG3 0.05 0.21 0.07 -0.04 2.03 2.32 1cmsA1 PRO 43 HD2 -0.01 0.16 0.19 -0.04 3.68 3.99 1cmsA1 PRO 43 HD3 -0.11 0.05 -0.02 -0.04 3.65 3.53 1cmsA1 SER 44 H 0.02 0.22 0.24 -0.55 8.46 8.39 1cmsA1 SER 44 HA 0.08 0.21 0.93 -0.75 4.49 4.95 1cmsA1 SER 44 HB2 0.09 0.06 0.16 -0.04 3.95 4.23 1cmsA1 SER 44 HB3 0.06 -0.10 -0.02 -0.04 3.93 3.83 1cmsA1 ILE 45 H -0.12 0.50 0.19 -0.55 8.25 8.27 1cmsA1 ILE 45 HA -0.10 0.15 0.36 -0.75 4.18 3.84 1cmsA1 ILE 45 HB -0.26 0.02 0.07 -0.04 1.89 1.68 1cmsA1 ILE 45 HG12 -0.33 0.16 0.26 -0.04 1.49 1.54 1cmsA1 ILE 45 HG13 -0.76 -0.02 -0.09 -0.04 1.21 0.30 1cmsA1 ILE 45 HG23 -0.15 0.02 -0.08 -0.04 0.93 0.68 1cmsA1 ILE 45 HD13 -0.41 -0.02 0.02 -0.04 0.88 0.43 1cmsA1 TYR 46 H -0.02 0.02 -0.43 -0.55 8.29 7.31 1cmsA1 TYR 46 HA -0.04 0.16 0.77 -0.75 4.56 4.69 1cmsA1 TYR 46 HB2 -0.04 0.05 -0.01 -0.04 3.06 3.02 1cmsA1 TYR 46 HB3 -0.04 -0.03 0.14 -0.04 2.98 3.01 1cmsA1 TYR 46 HD2 -0.05 0.01 0.01 -0.04 7.15 7.09 1cmsA1 TYR 46 HE2 -0.06 -0.01 -0.01 -0.04 6.85 6.73 1cmsA1 CYS 47 H 0.01 0.54 -0.27 -0.55 8.50 8.23 1cmsA1 CYS 47 HA 0.00 0.26 0.83 -0.75 4.58 4.91 1cmsA1 CYS 47 HB2 -0.02 0.04 -0.37 -0.04 2.97 2.57 1cmsA1 CYS 47 HB3 -0.01 0.16 0.10 -0.04 2.97 3.18 1cmsA1 LYS 48 H -0.01 0.24 0.22 -0.55 8.42 8.32 1cmsA1 LYS 48 HA -0.01 0.30 0.85 -0.75 4.32 4.70 1cmsA1 LYS 48 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.85 1cmsA1 LYS 48 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.74 1cmsA1 LYS 48 HG2 0.00 0.10 -0.26 -0.04 1.46 1.25 1cmsA1 LYS 48 HG3 0.01 0.05 -0.02 -0.04 1.46 1.46 1cmsA1 LYS 48 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.65 1cmsA1 LYS 48 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1cmsA1 LYS 48 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1cmsA1 LYS 48 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1cmsA1 SER 49 H -0.02 0.04 0.06 -0.55 8.46 7.99 1cmsA1 SER 49 HA -0.00 0.03 0.46 -0.75 4.49 4.22 1cmsA1 SER 49 HB2 -0.03 -0.04 -0.01 -0.04 3.95 3.83 1cmsA1 SER 49 HB3 -0.00 0.16 -0.06 -0.04 3.93 3.98 1cmsA1 ASN 50 H 0.01 0.11 0.17 -0.55 8.53 8.27 1cmsA1 ASN 50 HA -0.01 0.15 0.41 -0.75 4.76 4.55 1cmsA1 ASN 50 HB2 0.02 -0.14 0.08 -0.04 2.88 2.80 1cmsA1 ASN 50 HB3 -0.02 0.09 -0.18 -0.04 2.79 2.64 1cmsA1 ASN 50 HD21 0.03 0.03 0.02 -0.04 7.03 7.07 1cmsA1 ASN 50 HD22 0.04 -0.03 -0.01 -0.04 7.74 7.70 1cmsA1 ALA 51 H 0.02 0.02 -0.31 -0.55 8.40 7.59 1cmsA1 ALA 51 HA 0.04 0.17 0.51 -0.75 4.34 4.29 1cmsA1 ALA 51 HB3 0.09 0.02 -0.11 -0.04 1.41 1.36 1cmsA1 CYS 52 H 0.00 0.08 -0.29 -0.55 8.50 7.75 1cmsA1 CYS 52 HA 0.04 0.10 0.37 -0.75 4.58 4.33 1cmsA1 CYS 52 HB2 -0.01 0.11 -0.27 -0.04 2.97 2.76 1cmsA1 CYS 52 HB3 0.00 0.12 -0.12 -0.04 2.97 2.93 1cmsA1 LYS 53 H 0.00 0.34 -0.35 -0.55 8.42 7.86 1cmsA1 LYS 53 HA -0.01 0.07 0.38 -0.75 4.32 4.00 1cmsA1 LYS 53 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.88 1cmsA1 LYS 53 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.70 1cmsA1 LYS 53 HG2 -0.02 -0.03 0.00 -0.04 1.46 1.37 1cmsA1 LYS 53 HG3 -0.01 0.05 -0.13 -0.04 1.46 1.33 1cmsA1 LYS 53 HD2 -0.01 0.11 -0.13 -0.04 1.69 1.62 1cmsA1 LYS 53 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.53 1cmsA1 LYS 53 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.91 1cmsA1 LYS 53 HE3 -0.01 0.04 0.02 -0.04 2.99 2.99 1cmsA1 ASN 54 H 0.01 0.17 -0.75 -0.55 8.53 7.41 1cmsA1 ASN 54 HA -0.13 0.05 0.60 -0.75 4.76 4.53 1cmsA1 ASN 54 HB2 -0.12 -0.05 0.04 -0.04 2.88 2.70 1cmsA1 ASN 54 HB3 -0.12 0.10 0.16 -0.04 2.79 2.89 1cmsA1 ASN 54 HD21 -0.35 -0.11 0.08 -0.04 7.03 6.61 1cmsA1 ASN 54 HD22 -0.34 0.30 0.20 -0.04 7.74 7.86 1cmsA1 HIS 55 H 0.05 0.40 -0.38 -0.55 8.41 7.93 1cmsA1 HIS 55 HA -0.08 0.10 0.76 -0.75 4.63 4.66 1cmsA1 HIS 55 HB2 -0.03 -0.01 -0.06 -0.04 3.26 3.12 1cmsA1 HIS 55 HB3 -0.02 -0.10 0.05 -0.04 3.20 3.09 1cmsA1 HIS 55 HD2 -0.17 -0.23 -0.32 -0.04 6.97 6.20 1cmsA1 HIS 55 HE1 -0.20 0.18 0.04 -0.04 7.75 7.73 1cmsA1 GLN 56 H 0.10 0.06 0.14 -0.55 8.47 8.21 1cmsA1 GLN 56 HA -0.00 0.05 0.41 -0.75 4.36 4.07 1cmsA1 GLN 56 HB2 0.09 -0.14 0.16 -0.04 2.15 2.23 1cmsA1 GLN 56 HB3 -0.32 0.06 -0.03 -0.04 2.02 1.68 1cmsA1 GLN 56 HG2 -0.09 -0.07 0.11 -0.04 2.40 2.30 1cmsA1 GLN 56 HG3 -0.29 0.21 0.12 -0.04 2.39 2.40 1cmsA1 GLN 56 HE21 -0.09 -0.01 0.02 -0.04 6.97 6.85 1cmsA1 GLN 56 HE22 -0.21 0.05 0.06 -0.04 7.69 7.55 1cmsA1 ARG 57 H 0.09 0.17 0.16 -0.55 8.46 8.32 1cmsA1 ARG 57 HA 0.22 0.18 0.62 -0.75 4.34 4.61 1cmsA1 ARG 57 HB2 0.03 -0.03 -0.05 -0.04 1.90 1.81 1cmsA1 ARG 57 HB3 0.04 -0.14 -0.49 -0.04 1.80 1.16 1cmsA1 ARG 57 HG2 0.06 -0.12 -0.28 -0.04 1.67 1.29 1cmsA1 ARG 57 HG3 0.05 0.32 -0.19 -0.04 1.67 1.81 1cmsA1 ARG 57 HD2 -0.00 0.06 -0.21 -0.04 3.22 3.03 1cmsA1 ARG 57 HD3 0.01 0.10 -0.32 -0.04 3.22 2.96 1cmsA1 PHE 58 H 0.25 0.87 0.24 -0.55 8.34 9.15 1cmsA1 PHE 58 HA 0.29 0.08 0.54 -0.75 4.62 4.78 1cmsA1 PHE 58 HB2 -0.20 0.04 0.00 -0.04 3.15 2.95 1cmsA1 PHE 58 HB3 -0.13 -0.01 0.12 -0.04 3.06 2.99 1cmsA1 PHE 58 HD2 0.02 0.01 -0.11 -0.04 7.28 7.16 1cmsA1 PHE 58 HE2 -0.15 0.08 -0.18 -0.04 7.38 7.10 1cmsA1 PHE 58 HZ 0.10 -0.07 -0.12 -0.04 7.32 7.19 1cmsA1 ASP 59 H -0.30 0.26 0.13 -0.55 8.40 7.94 1cmsA1 ASP 59 HA -0.34 0.12 0.80 -0.75 4.63 4.46 1cmsA1 ASP 59 HB2 -0.15 0.13 0.09 -0.04 2.71 2.74 1cmsA1 ASP 59 HB3 -0.22 0.01 0.22 -0.04 2.70 2.68 1cmsA1 PRO 60 HA -0.87 0.09 0.33 -0.51 4.44 3.47 1cmsA1 PRO 60 HB2 -0.43 0.09 -0.10 -0.04 2.28 1.79 1cmsA1 PRO 60 HB3 -1.60 0.03 0.04 -0.04 2.02 0.44 1cmsA1 PRO 60 HG2 -0.21 0.06 0.04 -0.04 2.03 1.88 1cmsA1 PRO 60 HG3 -0.44 0.06 0.01 -0.04 2.03 1.63 1cmsA1 PRO 60 HD2 -0.38 0.10 0.25 -0.04 3.68 3.61 1cmsA1 PRO 60 HD3 -0.48 0.36 -0.12 -0.04 3.65 3.37 1cmsA1 ARG 61 H -0.27 0.08 -0.28 -0.55 8.46 7.43 1cmsA1 ARG 61 HA -0.04 0.13 0.48 -0.75 4.34 4.16 1cmsA1 ARG 61 HB2 -0.05 0.03 0.08 -0.04 1.90 1.91 1cmsA1 ARG 61 HB3 -0.15 -0.10 0.10 -0.04 1.80 1.61 1cmsA1 ARG 61 HG2 -0.08 0.03 -0.04 -0.04 1.67 1.53 1cmsA1 ARG 61 HG3 -0.05 0.02 0.03 -0.04 1.67 1.63 1cmsA1 ARG 61 HD2 -0.07 0.01 -0.00 -0.04 3.22 3.12 1cmsA1 ARG 61 HD3 -0.12 -0.03 0.01 -0.04 3.22 3.04 1cmsA1 LYS 62 H -0.23 0.46 -0.48 -0.55 8.42 7.61 1cmsA1 LYS 62 HA -0.05 0.22 0.87 -0.75 4.32 4.61 1cmsA1 LYS 62 HB2 -0.11 0.09 0.06 -0.04 1.87 1.87 1cmsA1 LYS 62 HB3 -0.04 -0.00 0.12 -0.04 1.79 1.83 1cmsA1 LYS 62 HG2 -0.06 0.02 -0.08 -0.04 1.46 1.31 1cmsA1 LYS 62 HG3 -0.11 -0.15 -0.19 -0.04 1.46 0.97 1cmsA1 LYS 62 HD2 -0.09 -0.05 0.02 -0.04 1.69 1.53 1cmsA1 LYS 62 HD3 -0.05 0.04 0.02 -0.04 1.68 1.65 1cmsA1 LYS 62 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 1cmsA1 LYS 62 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1cmsA1 SER 63 H -0.07 0.29 -0.27 -0.55 8.46 7.85 1cmsA1 SER 63 HA 0.09 0.40 0.98 -0.75 4.49 5.20 1cmsA1 SER 63 HB2 0.19 0.11 0.01 -0.04 3.95 4.22 1cmsA1 SER 63 HB3 0.11 0.00 0.17 -0.04 3.93 4.17 1cmsA1 SER 64 H 0.10 0.58 0.41 -0.55 8.46 9.00 1cmsA1 SER 64 HA 0.07 0.16 0.72 -0.75 4.49 4.69 1cmsA1 SER 64 HB2 0.05 -0.00 0.12 -0.04 3.95 4.07 1cmsA1 SER 64 HB3 0.06 0.18 0.17 -0.04 3.93 4.30 1cmsA1 THR 65 H 0.15 -0.07 0.08 -0.55 8.28 7.89 1cmsA1 THR 65 HA 0.08 0.26 0.73 -0.75 4.39 4.71 1cmsA1 THR 65 HB 0.09 0.04 0.11 -0.04 4.32 4.51 1cmsA1 THR 65 HG23 0.06 0.01 -0.09 -0.04 1.22 1.16 1cmsA1 PHE 66 H 0.27 0.09 -0.33 -0.55 8.34 7.82 1cmsA1 PHE 66 HA 0.19 0.15 0.49 -0.75 4.62 4.70 1cmsA1 PHE 66 HB2 0.24 -0.11 0.12 -0.04 3.15 3.36 1cmsA1 PHE 66 HB3 0.10 0.20 0.07 -0.04 3.06 3.38 1cmsA1 PHE 66 HD2 0.19 0.09 -0.09 -0.04 7.28 7.43 1cmsA1 PHE 66 HE2 0.10 0.00 -0.06 -0.04 7.38 7.38 1cmsA1 PHE 66 HZ 0.07 -0.00 -0.06 -0.04 7.32 7.29 1cmsA1 GLN 67 H -1.08 0.28 0.21 -0.55 8.47 7.33 1cmsA1 GLN 67 HA -0.40 0.05 0.59 -0.75 4.36 3.85 1cmsA1 GLN 67 HB2 -0.08 0.12 -0.27 -0.04 2.15 1.87 1cmsA1 GLN 67 HB3 -0.01 -0.06 0.08 -0.04 2.02 1.99 1cmsA1 GLN 67 HG2 -0.11 -0.01 0.06 -0.04 2.40 2.29 1cmsA1 GLN 67 HG3 -0.05 0.01 0.00 -0.04 2.39 2.32 1cmsA1 GLN 67 HE21 0.01 -0.08 -0.02 -0.04 6.97 6.84 1cmsA1 GLN 67 HE22 -0.05 0.14 -0.04 -0.04 7.69 7.69 1cmsA1 ASN 68 H -0.52 0.13 0.09 -0.55 8.53 7.69 1cmsA1 ASN 68 HA -0.17 -0.01 0.49 -0.75 4.76 4.32 1cmsA1 ASN 68 HB2 0.21 -0.01 0.11 -0.04 2.88 3.15 1cmsA1 ASN 68 HB3 -0.03 0.04 0.01 -0.04 2.79 2.78 1cmsA1 ASN 68 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.96 1cmsA1 ASN 68 HD22 0.02 0.01 -0.04 -0.04 7.74 7.69 1cmsA1 LEU 69 H -0.10 0.21 0.48 -0.55 8.37 8.41 1cmsA1 LEU 69 HA -0.13 0.11 0.68 -0.75 4.35 4.26 1cmsA1 LEU 69 HB2 -0.30 -0.02 -0.17 -0.04 1.64 1.11 1cmsA1 LEU 69 HB3 -0.21 0.09 -0.09 -0.04 1.64 1.39 1cmsA1 LEU 69 HG -0.20 0.02 0.00 -0.04 1.64 1.42 1cmsA1 LEU 69 HD13 -0.66 0.00 -0.13 -0.04 0.93 0.10 1cmsA1 LEU 69 HD23 -0.26 -0.02 -0.03 -0.04 0.89 0.53 1cmsA1 GLY 70 H -0.08 0.20 0.27 -0.55 8.43 8.27 1cmsA1 GLY 70 HA2 -0.08 -0.03 0.37 -0.51 4.01 3.77 1cmsA1 GLY 70 HA3 -0.10 0.11 0.44 -0.51 4.01 3.95 1cmsA1 LYS 71 H -0.20 0.12 -0.46 -0.55 8.42 7.32 1cmsA1 LYS 71 HA -0.18 0.09 0.48 -0.75 4.32 3.96 1cmsA1 LYS 71 HB2 -0.20 -0.08 -0.00 -0.04 1.87 1.55 1cmsA1 LYS 71 HB3 -0.21 0.11 0.02 -0.04 1.79 1.67 1cmsA1 LYS 71 HG2 -0.44 0.06 -0.04 -0.04 1.46 1.00 1cmsA1 LYS 71 HG3 -1.32 -0.00 -0.00 -0.04 1.46 0.09 1cmsA1 LYS 71 HD2 -0.55 0.00 0.04 -0.04 1.69 1.15 1cmsA1 LYS 71 HD3 -0.32 -0.01 -0.04 -0.04 1.68 1.27 1cmsA1 LYS 71 HE2 -0.33 0.05 0.01 -0.04 2.99 2.68 1cmsA1 LYS 71 HE3 -0.99 -0.02 0.00 -0.04 2.99 1.95 1cmsA1 PRO 72 HA -0.06 0.22 0.76 -0.51 4.44 4.85 1cmsA1 PRO 72 HB2 -0.04 -0.02 0.04 -0.04 2.28 2.22 1cmsA1 PRO 72 HB3 -0.05 0.06 0.14 -0.04 2.02 2.12 1cmsA1 PRO 72 HG2 0.00 0.00 0.11 -0.04 2.03 2.10 1cmsA1 PRO 72 HG3 -0.03 0.05 0.11 -0.04 2.03 2.12 1cmsA1 PRO 72 HD2 -0.01 0.09 0.23 -0.04 3.68 3.95 1cmsA1 PRO 72 HD3 -0.08 0.16 0.28 -0.04 3.65 3.96 1cmsA1 LEU 73 H -0.08 0.45 0.23 -0.55 8.37 8.43 1cmsA1 LEU 73 HA -0.04 0.08 0.67 -0.75 4.35 4.31 1cmsA1 LEU 73 HB2 -0.03 0.13 -0.17 -0.04 1.64 1.54 1cmsA1 LEU 73 HB3 -0.08 -0.07 -0.17 -0.04 1.64 1.28 1cmsA1 LEU 73 HG -0.16 0.00 -0.46 -0.04 1.64 0.98 1cmsA1 LEU 73 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 1cmsA1 LEU 73 HD23 -0.02 -0.02 -0.22 -0.04 0.89 0.59 1cmsA1 SER 74 H -0.08 0.23 0.15 -0.55 8.46 8.22 1cmsA1 SER 74 HA -0.18 0.27 0.96 -0.75 4.49 4.77 1cmsA1 SER 74 HB2 -0.08 -0.03 0.03 -0.04 3.95 3.83 1cmsA1 SER 74 HB3 -0.09 -0.00 0.08 -0.04 3.93 3.88 1cmsA1 ILE 75 H -0.27 0.65 0.36 -0.55 8.25 8.45 1cmsA1 ILE 75 HA -0.09 0.15 0.84 -0.75 4.18 4.33 1cmsA1 ILE 75 HB -0.43 -0.00 -0.20 -0.04 1.89 1.22 1cmsA1 ILE 75 HG12 0.13 -0.04 -0.13 -0.04 1.49 1.41 1cmsA1 ILE 75 HG13 0.03 0.06 0.09 -0.04 1.21 1.36 1cmsA1 ILE 75 HG23 0.06 -0.01 -0.35 -0.04 0.93 0.58 1cmsA1 ILE 75 HD13 -0.08 0.02 -0.40 -0.04 0.88 0.38 1cmsA1 HIS 76 H 0.13 0.22 0.15 -0.55 8.41 8.37 1cmsA1 HIS 76 HA 0.14 0.37 1.08 -0.75 4.63 5.47 1cmsA1 HIS 76 HB2 0.09 -0.06 0.07 -0.04 3.26 3.31 1cmsA1 HIS 76 HB3 0.08 0.05 -0.14 -0.04 3.20 3.15 1cmsA1 HIS 76 HD2 0.07 0.38 -0.03 -0.04 6.97 7.35 1cmsA1 HIS 76 HE1 0.02 -0.02 -0.08 -0.04 7.75 7.63 1cmsA1 TYR 77 H 0.36 0.66 -0.02 -0.55 8.29 8.74 1cmsA1 TYR 77 HA 0.17 0.09 0.67 -0.75 4.56 4.74 1cmsA1 TYR 77 HB2 0.35 0.04 -0.15 -0.04 3.06 3.26 1cmsA1 TYR 77 HB3 0.31 -0.03 -0.09 -0.04 2.98 3.13 1cmsA1 TYR 77 HD2 0.03 -0.04 -0.13 -0.04 7.15 6.98 1cmsA1 TYR 77 HE2 0.15 0.06 -0.06 -0.04 6.85 6.95 1cmsA1 GLY 78 H -0.20 0.16 0.04 -0.55 8.43 7.88 1cmsA1 GLY 78 HA2 -0.20 0.06 0.32 -0.51 4.01 3.68 1cmsA1 GLY 78 HA3 -0.29 0.00 0.39 -0.51 4.01 3.60 1cmsA1 THR 79 H -0.09 0.11 0.22 -0.55 8.28 7.98 1cmsA1 THR 79 HA -0.03 0.17 0.56 -0.75 4.39 4.34 1cmsA1 THR 79 HB -0.01 0.01 0.13 -0.04 4.32 4.41 1cmsA1 THR 79 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.14 1cmsA1 GLY 80 H -0.04 0.36 -0.12 -0.55 8.43 8.08 1cmsA1 GLY 80 HA2 0.09 0.02 0.43 -0.51 4.01 4.03 1cmsA1 GLY 80 HA3 -0.14 0.01 0.27 -0.51 4.01 3.64 1cmsA1 SER 81 H 0.32 0.25 0.18 -0.55 8.46 8.66 1cmsA1 SER 81 HA 0.07 0.35 0.99 -0.75 4.49 5.14 1cmsA1 SER 81 HB2 0.11 -0.06 0.12 -0.04 3.95 4.09 1cmsA1 SER 81 HB3 -0.03 -0.01 0.03 -0.04 3.93 3.88 1cmsA1 MET 82 H -0.15 0.61 0.28 -0.55 8.47 8.66 1cmsA1 MET 82 HA -0.34 0.30 1.09 -0.75 4.52 4.82 1cmsA1 MET 82 HB2 -0.88 -0.02 -0.12 -0.04 2.15 1.09 1cmsA1 MET 82 HB3 -0.70 -0.10 -0.06 -0.04 2.03 1.13 1cmsA1 MET 82 HG2 -0.70 0.15 0.04 -0.04 2.63 2.07 1cmsA1 MET 82 HG3 -1.60 -0.01 -0.17 -0.04 2.56 0.74 1cmsA1 MET 82 HE3 -0.64 -0.02 -0.34 -0.04 2.10 1.05 1cmsA1 GLN 83 H -0.29 0.91 0.50 -0.55 8.47 9.05 1cmsA1 GLN 83 HA -0.22 0.28 1.03 -0.75 4.36 4.70 1cmsA1 GLN 83 HB2 -0.14 0.05 0.14 -0.04 2.15 2.16 1cmsA1 GLN 83 HB3 -0.14 -0.04 0.01 -0.04 2.02 1.82 1cmsA1 GLN 83 HG2 -0.10 -0.13 0.03 -0.04 2.40 2.16 1cmsA1 GLN 83 HG3 -0.11 0.10 0.01 -0.04 2.39 2.35 1cmsA1 GLN 83 HE21 -0.06 -0.00 -0.01 -0.04 6.97 6.86 1cmsA1 GLN 83 HE22 -0.09 0.02 0.03 -0.04 7.69 7.61 1cmsA1 GLY 84 H -0.17 0.65 0.40 -0.55 8.43 8.75 1cmsA1 GLY 84 HA2 -0.13 0.07 0.77 -0.51 4.01 4.21 1cmsA1 GLY 84 HA3 -0.17 -0.07 0.10 -0.51 4.01 3.36 1cmsA1 ILE 85 H -0.06 0.66 0.37 -0.55 8.25 8.67 1cmsA1 ILE 85 HA -0.07 0.30 1.08 -0.75 4.18 4.74 1cmsA1 ILE 85 HB -0.03 -0.05 0.06 -0.04 1.89 1.82 1cmsA1 ILE 85 HG12 -0.08 0.10 -0.13 -0.04 1.49 1.34 1cmsA1 ILE 85 HG13 -0.08 -0.14 -0.45 -0.04 1.21 0.50 1cmsA1 ILE 85 HG23 -0.06 0.07 -0.13 -0.04 0.93 0.76 1cmsA1 ILE 85 HD13 -0.13 -0.01 -0.05 -0.04 0.88 0.66 1cmsA1 LEU 86 H -0.07 0.86 0.17 -0.55 8.37 8.79 1cmsA1 LEU 86 HA -0.05 0.22 0.55 -0.75 4.35 4.31 1cmsA1 LEU 86 HB2 -0.08 0.17 0.05 -0.04 1.64 1.74 1cmsA1 LEU 86 HB3 -0.13 0.00 -0.03 -0.04 1.64 1.43 1cmsA1 LEU 86 HG -0.04 0.01 -0.12 -0.04 1.64 1.44 1cmsA1 LEU 86 HD13 -0.02 -0.02 -0.30 -0.04 0.93 0.55 1cmsA1 LEU 86 HD23 0.05 0.02 -0.21 -0.04 0.89 0.70 1cmsA1 GLY 87 H -0.04 0.52 0.39 -0.55 8.43 8.75 1cmsA1 GLY 87 HA2 -0.16 0.04 0.78 -0.51 4.01 4.17 1cmsA1 GLY 87 HA3 0.20 0.00 0.31 -0.51 4.01 4.01 1cmsA1 TYR 88 H -0.15 0.33 0.22 -0.55 8.29 8.14 1cmsA1 TYR 88 HA 0.01 0.31 0.71 -0.75 4.56 4.84 1cmsA1 TYR 88 HB2 -0.09 0.01 -0.01 -0.04 3.06 2.93 1cmsA1 TYR 88 HB3 -0.01 -0.00 -0.08 -0.04 2.98 2.85 1cmsA1 TYR 88 HD2 -0.04 -0.00 -0.39 -0.04 7.15 6.67 1cmsA1 TYR 88 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1cmsA1 ASP 89 H 0.21 0.55 0.24 -0.55 8.40 8.85 1cmsA1 ASP 89 HA 0.17 0.20 0.33 -0.75 4.63 4.58 1cmsA1 ASP 89 HB2 0.36 0.15 -0.19 -0.04 2.71 2.99 1cmsA1 ASP 89 HB3 0.10 -0.00 -0.14 -0.04 2.70 2.61 1cmsA1 THR 90 H 0.14 0.00 0.13 -0.55 8.28 8.01 1cmsA1 THR 90 HA 0.09 0.34 0.90 -0.75 4.39 4.97 1cmsA1 THR 90 HB 0.11 -0.04 -0.04 -0.04 4.32 4.31 1cmsA1 THR 90 HG23 0.08 -0.01 -0.38 -0.04 1.22 0.86 1cmsA1 VAL 91 H 0.09 0.79 0.32 -0.55 8.24 8.89 1cmsA1 VAL 91 HA 0.13 0.26 0.92 -0.75 4.13 4.69 1cmsA1 VAL 91 HB 0.02 -0.08 0.01 -0.04 2.12 2.03 1cmsA1 VAL 91 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 1cmsA1 VAL 91 HG23 0.10 0.01 -0.07 -0.04 0.95 0.95 1cmsA1 THR 92 H 0.17 0.81 0.35 -0.55 8.28 9.06 1cmsA1 THR 92 HA 0.11 0.32 0.93 -0.75 4.39 4.99 1cmsA1 THR 92 HB 0.27 -0.07 0.10 -0.04 4.32 4.58 1cmsA1 THR 92 HG23 0.10 0.01 -0.18 -0.04 1.22 1.11 1cmsA1 VAL 93 H 0.09 0.67 0.03 -0.55 8.24 8.48 1cmsA1 VAL 93 HA 0.14 0.14 0.79 -0.75 4.13 4.45 1cmsA1 VAL 93 HB 0.06 -0.03 0.08 -0.04 2.12 2.19 1cmsA1 VAL 93 HG13 0.12 0.00 -0.07 -0.04 0.97 0.97 1cmsA1 VAL 93 HG23 0.02 0.01 -0.24 -0.04 0.95 0.70 1cmsA1 SER 94 H 0.17 0.23 0.04 -0.55 8.46 8.35 1cmsA1 SER 94 HA 0.11 0.08 0.35 -0.75 4.49 4.27 1cmsA1 SER 94 HB2 0.07 0.18 0.08 -0.04 3.95 4.25 1cmsA1 SER 94 HB3 0.06 -0.05 -0.08 -0.04 3.93 3.83 1cmsA1 ASN 95 H 0.06 0.04 0.32 -0.55 8.53 8.40 1cmsA1 ASN 95 HA 0.04 0.07 0.49 -0.75 4.76 4.60 1cmsA1 ASN 95 HB2 0.05 -0.06 0.20 -0.04 2.88 3.02 1cmsA1 ASN 95 HB3 0.04 0.02 -0.14 -0.04 2.79 2.67 1cmsA1 ASN 95 HD21 0.03 -0.02 0.07 -0.04 7.03 7.06 1cmsA1 ASN 95 HD22 0.03 -0.01 0.02 -0.04 7.74 7.75 1cmsA1 ILE 96 H 0.05 0.26 0.06 -0.55 8.25 8.08 1cmsA1 ILE 96 HA 0.04 0.02 0.64 -0.75 4.18 4.12 1cmsA1 ILE 96 HB 0.05 0.02 0.08 -0.04 1.89 2.00 1cmsA1 ILE 96 HG12 0.04 0.20 -0.07 -0.04 1.49 1.61 1cmsA1 ILE 96 HG13 0.05 -0.15 -0.15 -0.04 1.21 0.92 1cmsA1 ILE 96 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 1cmsA1 ILE 96 HD13 0.06 -0.03 -0.26 -0.04 0.88 0.61 1cmsA1 VAL 97 H 0.03 0.21 0.19 -0.55 8.24 8.11 1cmsA1 VAL 97 HA 0.05 0.22 0.87 -0.75 4.13 4.51 1cmsA1 VAL 97 HB 0.03 0.00 0.12 -0.04 2.12 2.23 1cmsA1 VAL 97 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.81 1cmsA1 VAL 97 HG23 0.04 0.03 -0.18 -0.04 0.95 0.80 1cmsA1 ASP 98 H 0.05 0.84 0.19 -0.55 8.40 8.92 1cmsA1 ASP 98 HA 0.01 0.08 0.75 -0.75 4.63 4.71 1cmsA1 ASP 98 HB2 -0.00 0.03 -0.18 -0.04 2.71 2.51 1cmsA1 ASP 98 HB3 0.01 0.07 0.04 -0.04 2.70 2.79 1cmsA1 ILE 99 H 0.02 0.23 -0.01 -0.55 8.25 7.94 1cmsA1 ILE 99 HA 0.04 0.01 0.40 -0.75 4.18 3.88 1cmsA1 ILE 99 HB 0.00 0.03 -0.06 -0.04 1.89 1.82 1cmsA1 ILE 99 HG12 -0.00 -0.00 0.06 -0.04 1.49 1.50 1cmsA1 ILE 99 HG13 -0.02 0.01 -0.04 -0.04 1.21 1.12 1cmsA1 ILE 99 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 1cmsA1 ILE 99 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 1cmsA1 GLN 100 H -0.00 0.11 -0.23 -0.55 8.47 7.80 1cmsA1 GLN 100 HA 0.01 0.27 1.01 -0.75 4.36 4.89 1cmsA1 GLN 100 HB2 -0.12 -0.01 -0.36 -0.04 2.15 1.62 1cmsA1 GLN 100 HB3 -0.19 -0.05 0.09 -0.04 2.02 1.83 1cmsA1 GLN 100 HG2 -1.22 -0.03 0.00 -0.04 2.40 1.11 1cmsA1 GLN 100 HG3 -0.35 0.06 -0.02 -0.04 2.39 2.04 1cmsA1 GLN 100 HE21 -0.20 -0.02 -0.05 -0.04 6.97 6.66 1cmsA1 GLN 100 HE22 -0.29 0.05 -0.07 -0.04 7.69 7.35 1cmsA1 GLN 101 H 0.13 0.79 -0.17 -0.55 8.47 8.67 1cmsA1 GLN 101 HA 0.16 -0.02 0.69 -0.75 4.36 4.44 1cmsA1 GLN 101 HB2 0.10 -0.02 0.01 -0.04 2.15 2.19 1cmsA1 GLN 101 HB3 0.17 0.05 0.03 -0.04 2.02 2.23 1cmsA1 GLN 101 HG2 0.11 -0.12 -0.05 -0.04 2.40 2.30 1cmsA1 GLN 101 HG3 0.30 0.38 -0.18 -0.04 2.39 2.85 1cmsA1 GLN 101 HE21 0.01 0.00 0.03 -0.04 6.97 6.97 1cmsA1 GLN 101 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 1cmsA1 THR 102 H 0.19 0.10 0.23 -0.55 8.28 8.26 1cmsA1 THR 102 HA -0.14 0.30 0.61 -0.75 4.39 4.40 1cmsA1 THR 102 HB 0.11 -0.01 0.31 -0.04 4.32 4.69 1cmsA1 THR 102 HG23 0.06 -0.17 0.12 -0.04 1.22 1.19 1cmsA1 VAL 103 H -0.07 0.39 0.24 -0.55 8.24 8.24 1cmsA1 VAL 103 HA -0.13 0.09 0.39 -0.75 4.13 3.72 1cmsA1 VAL 103 HB -0.10 0.19 -0.21 -0.04 2.12 1.97 1cmsA1 VAL 103 HG13 -0.11 -0.00 -0.34 -0.04 0.97 0.48 1cmsA1 VAL 103 HG23 -0.91 -0.00 -0.28 -0.04 0.95 -0.28 1cmsA1 GLY 104 H -0.16 0.67 0.27 -0.55 8.43 8.66 1cmsA1 GLY 104 HA2 -0.04 0.07 0.30 -0.51 4.01 3.83 1cmsA1 GLY 104 HA3 0.03 -0.02 0.23 -0.51 4.01 3.74 1cmsA1 LEU 105 H -0.04 0.36 0.17 -0.55 8.37 8.32 1cmsA1 LEU 105 HA -0.04 0.27 0.94 -0.75 4.35 4.77 1cmsA1 LEU 105 HB2 0.04 0.00 0.21 -0.04 1.64 1.85 1cmsA1 LEU 105 HB3 0.06 -0.02 -0.00 -0.04 1.64 1.64 1cmsA1 LEU 105 HG 0.13 0.06 -0.07 -0.04 1.64 1.72 1cmsA1 LEU 105 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 1cmsA1 LEU 105 HD23 -0.07 0.00 -0.36 -0.04 0.89 0.42 1cmsA1 SER 106 H -0.00 0.53 0.23 -0.55 8.46 8.67 1cmsA1 SER 106 HA -0.16 0.11 0.52 -0.75 4.49 4.21 1cmsA1 SER 106 HB2 -0.26 0.01 -0.03 -0.04 3.95 3.64 1cmsA1 SER 106 HB3 -0.22 0.04 -0.08 -0.04 3.93 3.64 1cmsA1 THR 107 H -0.14 0.59 0.50 -0.55 8.28 8.68 1cmsA1 THR 107 HA -0.00 0.18 0.60 -0.75 4.39 4.41 1cmsA1 THR 107 HB -0.04 0.03 0.03 -0.04 4.32 4.30 1cmsA1 THR 107 HG23 -0.04 0.03 -0.21 -0.04 1.22 0.96 1cmsA1 GLN 108 H -0.14 0.41 0.38 -0.55 8.47 8.58 1cmsA1 GLN 108 HA -0.08 0.02 0.85 -0.75 4.36 4.40 1cmsA1 GLN 108 HB2 -0.07 0.05 0.07 -0.04 2.15 2.16 1cmsA1 GLN 108 HB3 -0.05 0.03 0.16 -0.04 2.02 2.12 1cmsA1 GLN 108 HG2 -0.09 -0.10 0.00 -0.04 2.40 2.18 1cmsA1 GLN 108 HG3 -0.08 0.02 0.06 -0.04 2.39 2.35 1cmsA1 GLN 108 HE21 -0.03 0.03 -0.01 -0.04 6.97 6.91 1cmsA1 GLN 108 HE22 -0.05 -0.00 -0.01 -0.04 7.69 7.58 1cmsA1 GLU 109 H -0.10 0.07 0.02 -0.55 8.60 8.04 1cmsA1 GLU 109 HA -0.30 0.28 0.73 -0.75 4.29 4.25 1cmsA1 GLU 109 HB2 -0.19 -0.12 0.10 -0.04 2.09 1.84 1cmsA1 GLU 109 HB3 -0.65 0.05 0.06 -0.04 1.99 1.42 1cmsA1 GLU 109 HG2 -0.74 0.05 -0.08 -0.04 2.34 1.53 1cmsA1 GLU 109 HG3 -0.30 -0.12 -0.35 -0.04 2.34 1.52 1cmsA1 PRO 110 HA 0.05 -0.03 0.66 -0.51 4.44 4.61 1cmsA1 PRO 110 HB2 0.05 0.04 0.05 -0.04 2.28 2.38 1cmsA1 PRO 110 HB3 0.02 0.01 0.15 -0.04 2.02 2.15 1cmsA1 PRO 110 HG2 0.06 0.07 0.10 -0.04 2.03 2.22 1cmsA1 PRO 110 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 1cmsA1 PRO 110 HD2 0.01 0.52 0.22 -0.04 3.68 4.38 1cmsA1 PRO 110 HD3 -0.05 -0.06 -0.07 -0.04 3.65 3.43 1cmsA1 GLY 111 H 0.08 0.06 0.15 -0.55 8.43 8.18 1cmsA1 GLY 111 HA2 0.08 0.02 0.41 -0.51 4.01 4.01 1cmsA1 GLY 111 HA3 0.10 0.18 0.53 -0.51 4.01 4.31 1cmsA1 ASP 112 H 0.10 0.18 0.14 -0.55 8.40 8.27 1cmsA1 ASP 112 HA 0.18 0.06 0.22 -0.75 4.63 4.34 1cmsA1 ASP 112 HB2 0.12 0.03 0.07 -0.04 2.71 2.89 1cmsA1 ASP 112 HB3 0.41 0.07 0.07 -0.04 2.70 3.20 1cmsA1 VAL 113 H 0.04 0.05 -0.30 -0.55 8.24 7.49 1cmsA1 VAL 113 HA 0.03 0.06 0.25 -0.75 4.13 3.71 1cmsA1 VAL 113 HB -0.35 0.06 0.04 -0.04 2.12 1.82 1cmsA1 VAL 113 HG13 -0.07 -0.01 -0.02 -0.04 0.97 0.83 1cmsA1 VAL 113 HG23 -0.03 -0.03 0.01 -0.04 0.95 0.85 1cmsA1 PHE 114 H 0.03 0.22 -0.27 -0.55 8.34 7.77 1cmsA1 PHE 114 HA -0.03 0.08 0.41 -0.75 4.62 4.33 1cmsA1 PHE 114 HB2 0.01 0.07 -0.05 -0.04 3.15 3.13 1cmsA1 PHE 114 HB3 -0.05 0.09 -0.17 -0.04 3.06 2.89 1cmsA1 PHE 114 HD2 0.07 0.14 -0.15 -0.04 7.28 7.30 1cmsA1 PHE 114 HE2 0.22 -0.02 -0.23 -0.04 7.38 7.30 1cmsA1 PHE 114 HZ 0.10 -0.05 -0.35 -0.04 7.32 6.98 1cmsA1 THR 115 H 0.11 0.07 -0.12 -0.55 8.28 7.79 1cmsA1 THR 115 HA -0.02 0.09 0.43 -0.75 4.39 4.14 1cmsA1 THR 115 HB -0.58 0.01 0.02 -0.04 4.32 3.72 1cmsA1 THR 115 HG23 -0.54 0.03 -0.13 -0.04 1.22 0.53 1cmsA1 TYR 116 H 0.06 0.38 -0.22 -0.55 8.29 7.96 1cmsA1 TYR 116 HA -0.01 0.19 0.55 -0.75 4.56 4.54 1cmsA1 TYR 116 HB2 0.04 -0.02 -0.01 -0.04 3.06 3.03 1cmsA1 TYR 116 HB3 0.05 -0.05 0.05 -0.04 2.98 3.00 1cmsA1 TYR 116 HD2 0.02 0.08 -0.02 -0.04 7.15 7.19 1cmsA1 TYR 116 HE2 0.01 -0.05 -0.04 -0.04 6.85 6.73 1cmsA1 ALA 117 H -0.02 0.19 -0.23 -0.55 8.40 7.79 1cmsA1 ALA 117 HA -0.08 -0.11 0.38 -0.75 4.34 3.78 1cmsA1 ALA 117 HB3 -0.75 0.03 0.07 -0.04 1.41 0.72 1cmsA1 GLU 118 H -0.29 -0.04 0.15 -0.55 8.60 7.88 1cmsA1 GLU 118 HA -0.39 0.30 0.75 -0.75 4.29 4.19 1cmsA1 GLU 118 HB2 -0.17 -0.11 0.05 -0.04 2.09 1.82 1cmsA1 GLU 118 HB3 -0.66 -0.01 -0.01 -0.04 1.99 1.27 1cmsA1 GLU 118 HG2 -1.86 0.07 0.01 -0.04 2.34 0.53 1cmsA1 GLU 118 HG3 -1.03 -0.11 0.03 -0.04 2.34 1.19 1cmsA1 PHE 119 H -0.84 -0.06 -0.08 -0.55 8.34 6.81 1cmsA1 PHE 119 HA -0.45 0.09 0.56 -0.75 4.62 4.07 1cmsA1 PHE 119 HB2 -0.22 0.06 -0.11 -0.04 3.15 2.85 1cmsA1 PHE 119 HB3 -0.15 -0.06 -0.20 -0.04 3.06 2.61 1cmsA1 PHE 119 HD2 -0.11 0.03 -0.24 -0.04 7.28 6.91 1cmsA1 PHE 119 HE2 -0.04 -0.01 -0.15 -0.04 7.38 7.14 1cmsA1 PHE 119 HZ -0.71 -0.03 -0.11 -0.04 7.32 6.44 1cmsA1 ASP 120 H -0.02 0.50 0.30 -0.55 8.40 8.64 1cmsA1 ASP 120 HA -0.21 0.18 0.58 -0.75 4.63 4.43 1cmsA1 ASP 120 HB2 0.07 0.02 0.25 -0.04 2.71 3.02 1cmsA1 ASP 120 HB3 0.12 0.09 0.08 -0.04 2.70 2.95 1cmsA1 GLY 121 H -0.15 0.29 0.30 -0.55 8.43 8.32 1cmsA1 GLY 121 HA2 -1.27 0.11 0.53 -0.51 4.01 2.87 1cmsA1 GLY 121 HA3 -0.88 0.26 0.46 -0.51 4.01 3.34 1cmsA1 ILE 122 H -1.82 0.35 0.19 -0.55 8.25 6.42 1cmsA1 ILE 122 HA -0.53 0.08 0.89 -0.75 4.18 3.87 1cmsA1 ILE 122 HB -0.33 -0.03 -0.02 -0.04 1.89 1.46 1cmsA1 ILE 122 HG12 -0.65 0.04 -0.12 -0.04 1.49 0.72 1cmsA1 ILE 122 HG13 -0.49 -0.06 -0.58 -0.04 1.21 0.04 1cmsA1 ILE 122 HG23 -0.09 0.02 -0.20 -0.04 0.93 0.62 1cmsA1 ILE 122 HD13 0.14 -0.00 -0.17 -0.04 0.88 0.81 1cmsA1 LEU 123 H -0.38 0.55 0.03 -0.55 8.37 8.02 1cmsA1 LEU 123 HA -0.09 0.13 0.80 -0.75 4.35 4.44 1cmsA1 LEU 123 HB2 -0.38 0.01 -0.16 -0.04 1.64 1.06 1cmsA1 LEU 123 HB3 -0.57 -0.03 -0.03 -0.04 1.64 0.97 1cmsA1 LEU 123 HG -0.69 -0.00 -0.03 -0.04 1.64 0.88 1cmsA1 LEU 123 HD13 -0.54 0.00 -0.13 -0.04 0.93 0.22 1cmsA1 LEU 123 HD23 -0.14 0.03 -0.27 -0.04 0.89 0.46 1cmsA1 GLY 124 H -0.02 0.62 -0.06 -0.55 8.43 8.43 1cmsA1 GLY 124 HA2 0.01 0.10 0.43 -0.51 4.01 4.03 1cmsA1 GLY 124 HA3 0.03 -0.15 -0.14 -0.51 4.01 3.25 1cmsA1 MET 125 H 0.03 0.63 0.27 -0.55 8.47 8.85 1cmsA1 MET 125 HA -0.04 0.11 0.79 -0.75 4.52 4.62 1cmsA1 MET 125 HB2 -0.22 -0.11 -0.21 -0.04 2.15 1.57 1cmsA1 MET 125 HB3 -0.60 -0.02 0.09 -0.04 2.03 1.47 1cmsA1 MET 125 HG2 -0.20 0.18 -0.36 -0.04 2.63 2.21 1cmsA1 MET 125 HG3 -0.15 0.05 -0.44 -0.04 2.56 1.98 1cmsA1 MET 125 HE3 -0.15 -0.00 -0.14 -0.04 2.10 1.76 1cmsA1 ALA 126 H 0.11 0.39 0.09 -0.55 8.40 8.45 1cmsA1 ALA 126 HA 0.31 0.10 0.57 -0.75 4.34 4.56 1cmsA1 ALA 126 HB3 0.07 0.04 -0.07 -0.04 1.41 1.42 1cmsA1 TYR 127 H 0.05 0.59 0.14 -0.55 8.29 8.52 1cmsA1 TYR 127 HA -0.09 0.14 0.37 -0.75 4.56 4.23 1cmsA1 TYR 127 HB2 -0.21 0.03 -0.02 -0.04 3.06 2.81 1cmsA1 TYR 127 HB3 -0.14 -0.05 -0.03 -0.04 2.98 2.71 1cmsA1 TYR 127 HD2 -0.40 0.03 -0.17 -0.04 7.15 6.57 1cmsA1 TYR 127 HE2 -0.89 0.03 -0.05 -0.04 6.85 5.90 1cmsA1 PRO 128 HA 0.02 0.06 0.46 -0.51 4.44 4.48 1cmsA1 PRO 128 HB2 0.02 0.08 0.05 -0.04 2.28 2.40 1cmsA1 PRO 128 HB3 0.02 0.02 0.17 -0.04 2.02 2.19 1cmsA1 PRO 128 HG2 0.07 0.03 0.10 -0.04 2.03 2.20 1cmsA1 PRO 128 HG3 0.05 0.08 0.09 -0.04 2.03 2.21 1cmsA1 PRO 128 HD2 0.11 0.10 0.21 -0.04 3.68 4.06 1cmsA1 PRO 128 HD3 -0.01 0.15 0.17 -0.04 3.65 3.92 1cmsA1 SER 129 H 0.05 0.10 -0.42 -0.55 8.46 7.64 1cmsA1 SER 129 HA -0.02 0.10 0.26 -0.75 4.49 4.07 1cmsA1 SER 129 HB2 -0.05 -0.01 0.13 -0.04 3.95 3.99 1cmsA1 SER 129 HB3 -0.03 0.02 0.12 -0.04 3.93 4.00 1cmsA1 LEU 130 H -0.02 0.48 -0.64 -0.55 8.37 7.65 1cmsA1 LEU 130 HA -0.07 0.11 0.60 -0.75 4.35 4.23 1cmsA1 LEU 130 HB2 -0.11 0.08 -0.04 -0.04 1.64 1.54 1cmsA1 LEU 130 HB3 -0.07 -0.14 -0.17 -0.04 1.64 1.22 1cmsA1 LEU 130 HG -0.21 -0.02 -0.03 -0.04 1.64 1.34 1cmsA1 LEU 130 HD13 -0.38 -0.01 -0.14 -0.04 0.93 0.36 1cmsA1 LEU 130 HD23 -0.61 0.03 -0.26 -0.04 0.89 0.00 1cmsA1 ALA 131 H -0.00 0.45 -0.08 -0.55 8.40 8.22 1cmsA1 ALA 131 HA 0.03 -0.22 0.31 -0.75 4.34 3.70 1cmsA1 ALA 131 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 1cmsA1 SER 132 H 0.03 -0.06 0.08 -0.55 8.46 7.97 1cmsA1 SER 132 HA 0.00 0.10 0.54 -0.75 4.49 4.38 1cmsA1 SER 132 HB2 0.03 -0.04 0.04 -0.04 3.95 3.94 1cmsA1 SER 132 HB3 0.01 0.04 0.18 -0.04 3.93 4.12 1cmsA1 GLU 133 H -0.02 0.10 0.16 -0.55 8.60 8.29 1cmsA1 GLU 133 HA -0.15 0.12 0.45 -0.75 4.29 3.95 1cmsA1 GLU 133 HB2 -0.08 0.01 0.14 -0.04 2.09 2.12 1cmsA1 GLU 133 HB3 -0.58 0.01 0.05 -0.04 1.99 1.43 1cmsA1 GLU 133 HG2 -0.17 0.04 0.04 -0.04 2.34 2.21 1cmsA1 GLU 133 HG3 -0.08 -0.00 0.07 -0.04 2.34 2.29 1cmsA1 TYR 134 H -0.31 0.17 0.16 -0.55 8.29 7.76 1cmsA1 TYR 134 HA -0.01 0.02 0.32 -0.75 4.56 4.13 1cmsA1 TYR 134 HB2 -0.05 0.22 0.17 -0.04 3.06 3.36 1cmsA1 TYR 134 HB3 -0.06 -0.03 0.13 -0.04 2.98 2.98 1cmsA1 TYR 134 HD2 -0.02 0.11 -0.13 -0.04 7.15 7.07 1cmsA1 TYR 134 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.78 1cmsA1 SER 135 H 0.02 0.37 -0.47 -0.55 8.46 7.83 1cmsA1 SER 135 HA 0.05 0.04 0.67 -0.75 4.49 4.50 1cmsA1 SER 135 HB2 0.05 0.01 -0.20 -0.04 3.95 3.78 1cmsA1 SER 135 HB3 0.04 0.15 -0.04 -0.04 3.93 4.04 1cmsA1 ILE 136 H 0.06 0.21 0.16 -0.55 8.25 8.14 1cmsA1 ILE 136 HA 0.03 0.19 0.83 -0.75 4.18 4.48 1cmsA1 ILE 136 HB 0.07 -0.06 0.14 -0.04 1.89 2.01 1cmsA1 ILE 136 HG12 0.07 0.01 -0.02 -0.04 1.49 1.51 1cmsA1 ILE 136 HG13 0.04 0.04 -0.06 -0.04 1.21 1.19 1cmsA1 ILE 136 HG23 0.02 0.04 -0.08 -0.04 0.93 0.87 1cmsA1 ILE 136 HD13 0.08 -0.06 -0.36 -0.04 0.88 0.49 1cmsA1 PRO 137 HA 0.05 0.13 0.45 -0.51 4.44 4.55 1cmsA1 PRO 137 HB2 0.04 -0.17 0.02 -0.04 2.28 2.14 1cmsA1 PRO 137 HB3 0.04 0.16 0.05 -0.04 2.02 2.22 1cmsA1 PRO 137 HG2 0.03 -0.02 -0.02 -0.04 2.03 1.98 1cmsA1 PRO 137 HG3 0.04 0.14 -0.02 -0.04 2.03 2.15 1cmsA1 PRO 137 HD2 0.03 0.03 0.19 -0.04 3.68 3.89 1cmsA1 PRO 137 HD3 0.03 0.30 0.22 -0.04 3.65 4.16 1cmsA1 VAL 138 H -0.02 0.23 0.12 -0.55 8.24 8.01 1cmsA1 VAL 138 HA -0.03 0.11 0.40 -0.75 4.13 3.85 1cmsA1 VAL 138 HB -0.15 0.02 0.11 -0.04 2.12 2.06 1cmsA1 VAL 138 HG13 -0.11 0.00 -0.18 -0.04 0.97 0.64 1cmsA1 VAL 138 HG23 -0.46 0.02 0.01 -0.04 0.95 0.48 1cmsA1 PHE 139 H 0.10 0.20 -0.11 -0.55 8.34 7.98 1cmsA1 PHE 139 HA -0.06 0.04 0.37 -0.75 4.62 4.22 1cmsA1 PHE 139 HB2 -0.17 0.02 0.05 -0.04 3.15 3.01 1cmsA1 PHE 139 HB3 -0.03 0.07 -0.03 -0.04 3.06 3.03 1cmsA1 PHE 139 HD2 0.02 0.01 -0.10 -0.04 7.28 7.17 1cmsA1 PHE 139 HE2 0.14 -0.02 -0.12 -0.04 7.38 7.33 1cmsA1 PHE 139 HZ 0.18 0.11 -0.03 -0.04 7.32 7.54 1cmsA1 ASP 140 H 0.04 0.14 -0.42 -0.55 8.40 7.61 1cmsA1 ASP 140 HA -0.07 0.04 0.43 -0.75 4.63 4.28 1cmsA1 ASP 140 HB2 0.01 0.16 0.04 -0.04 2.71 2.88 1cmsA1 ASP 140 HB3 -0.01 0.02 -0.04 -0.04 2.70 2.63 1cmsA1 ASN 141 H -0.04 0.45 -0.19 -0.55 8.53 8.20 1cmsA1 ASN 141 HA -0.05 0.04 0.45 -0.75 4.76 4.44 1cmsA1 ASN 141 HB2 -0.02 0.14 0.14 -0.04 2.88 3.10 1cmsA1 ASN 141 HB3 -0.03 -0.05 -0.07 -0.04 2.79 2.60 1cmsA1 ASN 141 HD21 0.04 0.04 0.01 -0.04 7.03 7.07 1cmsA1 ASN 141 HD22 -0.01 -0.03 0.00 -0.04 7.74 7.66 1cmsA1 MET 142 H -0.13 0.53 -0.10 -0.55 8.47 8.22 1cmsA1 MET 142 HA -0.11 0.04 0.33 -0.75 4.52 4.02 1cmsA1 MET 142 HB2 -0.36 0.10 0.10 -0.04 2.15 1.94 1cmsA1 MET 142 HB3 -0.17 -0.06 -0.04 -0.04 2.03 1.72 1cmsA1 MET 142 HG2 -0.05 0.01 -0.10 -0.04 2.63 2.45 1cmsA1 MET 142 HG3 -0.07 0.11 -0.03 -0.04 2.56 2.53 1cmsA1 MET 142 HE3 -0.01 0.00 -0.17 -0.04 2.10 1.88 1cmsA1 MET 143 H -0.32 0.52 -0.29 -0.55 8.47 7.84 1cmsA1 MET 143 HA -0.22 -0.00 0.41 -0.75 4.52 3.96 1cmsA1 MET 143 HB2 -0.18 0.08 0.14 -0.04 2.15 2.15 1cmsA1 MET 143 HB3 -0.12 -0.01 -0.01 -0.04 2.03 1.86 1cmsA1 MET 143 HG2 -0.22 -0.07 -0.01 -0.04 2.63 2.28 1cmsA1 MET 143 HG3 -0.80 0.09 -0.01 -0.04 2.56 1.80 1cmsA1 MET 143 HE3 0.02 -0.00 -0.14 -0.04 2.10 1.93 1cmsA1 ASN 144 H -0.15 0.79 0.05 -0.55 8.53 8.67 1cmsA1 ASN 144 HA -0.21 0.02 0.55 -0.75 4.76 4.36 1cmsA1 ASN 144 HB2 -0.10 0.02 0.19 -0.04 2.88 2.95 1cmsA1 ASN 144 HB3 -0.10 -0.05 0.04 -0.04 2.79 2.64 1cmsA1 ASN 144 HD21 -0.03 -0.09 -0.04 -0.04 7.03 6.82 1cmsA1 ASN 144 HD22 -0.04 -0.05 -0.05 -0.04 7.74 7.56 1cmsA1 ARG 145 H -0.17 0.55 -0.16 -0.55 8.46 8.12 1cmsA1 ARG 145 HA -0.17 0.11 0.67 -0.75 4.34 4.20 1cmsA1 ARG 145 HB2 -0.06 -0.02 -0.03 -0.04 1.90 1.75 1cmsA1 ARG 145 HB3 -0.03 -0.04 0.12 -0.04 1.80 1.81 1cmsA1 ARG 145 HG2 -0.09 -0.05 -0.09 -0.04 1.67 1.40 1cmsA1 ARG 145 HG3 -0.08 0.44 0.08 -0.04 1.67 2.07 1cmsA1 ARG 145 HD2 -0.03 -0.05 -0.01 -0.04 3.22 3.09 1cmsA1 ARG 145 HD3 -0.03 0.00 0.00 -0.04 3.22 3.16 1cmsA1 HIS 146 H -0.38 0.32 -0.57 -0.55 8.41 7.23 1cmsA1 HIS 146 HA -0.04 0.04 0.36 -0.75 4.63 4.23 1cmsA1 HIS 146 HB2 -0.01 0.05 0.11 -0.04 3.26 3.38 1cmsA1 HIS 146 HB3 -0.01 0.01 0.15 -0.04 3.20 3.30 1cmsA1 HIS 146 HD2 -0.01 -0.04 0.04 -0.04 6.97 6.91 1cmsA1 HIS 146 HE1 -0.01 -0.07 0.02 -0.04 7.75 7.64 1cmsA1 LEU 147 H -0.06 0.68 0.01 -0.55 8.37 8.45 1cmsA1 LEU 147 HA 0.02 0.14 0.56 -0.75 4.35 4.32 1cmsA1 LEU 147 HB2 -0.05 -0.08 0.04 -0.04 1.64 1.51 1cmsA1 LEU 147 HB3 0.00 -0.10 0.05 -0.04 1.64 1.56 1cmsA1 LEU 147 HG -0.04 0.02 -0.09 -0.04 1.64 1.48 1cmsA1 LEU 147 HD13 -0.02 -0.05 -0.04 -0.04 0.93 0.78 1cmsA1 LEU 147 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 1cmsA1 VAL 148 H -0.02 0.16 -0.20 -0.55 8.24 7.63 1cmsA1 VAL 148 HA 0.06 0.48 0.93 -0.75 4.13 4.85 1cmsA1 VAL 148 HB 0.13 0.07 0.06 -0.04 2.12 2.34 1cmsA1 VAL 148 HG13 0.09 -0.02 -0.12 -0.04 0.97 0.87 1cmsA1 VAL 148 HG23 -0.10 -0.03 -0.23 -0.04 0.95 0.55 1cmsA1 ALA 149 H 0.08 0.43 0.11 -0.55 8.40 8.47 1cmsA1 ALA 149 HA 0.05 0.24 0.24 -0.75 4.34 4.12 1cmsA1 ALA 149 HB3 0.06 0.02 -0.07 -0.04 1.41 1.38 1cmsA1 GLN 150 H 0.11 0.15 -0.04 -0.55 8.47 8.14 1cmsA1 GLN 150 HA 0.09 0.08 0.61 -0.75 4.36 4.38 1cmsA1 GLN 150 HB2 0.09 0.12 -0.35 -0.04 2.15 1.96 1cmsA1 GLN 150 HB3 0.12 0.02 -0.13 -0.04 2.02 1.99 1cmsA1 GLN 150 HG2 0.10 -0.13 -0.17 -0.04 2.40 2.16 1cmsA1 GLN 150 HG3 0.07 0.04 0.03 -0.04 2.39 2.48 1cmsA1 GLN 150 HE21 0.06 0.01 -0.11 -0.04 6.97 6.88 1cmsA1 GLN 150 HE22 0.03 -0.06 -0.13 -0.04 7.69 7.49 1cmsA1 ASP 151 H 0.11 0.20 0.07 -0.55 8.40 8.24 1cmsA1 ASP 151 HA 0.26 0.16 0.60 -0.75 4.63 4.89 1cmsA1 ASP 151 HB2 0.12 -0.04 0.19 -0.04 2.71 2.94 1cmsA1 ASP 151 HB3 0.18 -0.05 0.13 -0.04 2.70 2.92 1cmsA1 LEU 152 H 0.36 0.65 -0.25 -0.55 8.37 8.58 1cmsA1 LEU 152 HA 0.17 0.24 0.93 -0.75 4.35 4.93 1cmsA1 LEU 152 HB2 0.07 0.08 -0.09 -0.04 1.64 1.66 1cmsA1 LEU 152 HB3 0.13 -0.11 -0.13 -0.04 1.64 1.48 1cmsA1 LEU 152 HG 0.15 -0.08 -0.34 -0.04 1.64 1.33 1cmsA1 LEU 152 HD13 0.15 -0.02 -0.56 -0.04 0.93 0.46 1cmsA1 LEU 152 HD23 0.16 0.00 -0.24 -0.04 0.89 0.77 1cmsA1 PHE 153 H -0.37 0.72 0.45 -0.55 8.34 8.59 1cmsA1 PHE 153 HA -0.05 0.22 0.79 -0.75 4.62 4.82 1cmsA1 PHE 153 HB2 -0.26 0.08 0.20 -0.04 3.15 3.13 1cmsA1 PHE 153 HB3 -0.46 -0.03 0.21 -0.04 3.06 2.75 1cmsA1 PHE 153 HD2 -0.79 -0.01 -0.14 -0.04 7.28 6.29 1cmsA1 PHE 153 HE2 -0.71 -0.02 -0.06 -0.04 7.38 6.55 1cmsA1 PHE 153 HZ -0.64 0.15 0.02 -0.04 7.32 6.81 1cmsA1 SER 154 H 0.07 0.66 0.44 -0.55 8.46 9.08 1cmsA1 SER 154 HA -0.23 0.22 1.07 -0.75 4.49 4.79 1cmsA1 SER 154 HB2 0.07 -0.05 0.24 -0.04 3.95 4.17 1cmsA1 SER 154 HB3 -0.20 0.00 -0.10 -0.04 3.93 3.60 1cmsA1 VAL 155 H -0.27 0.68 0.37 -0.55 8.24 8.47 1cmsA1 VAL 155 HA -0.11 0.20 1.04 -0.75 4.13 4.51 1cmsA1 VAL 155 HB -0.04 0.01 0.15 -0.04 2.12 2.20 1cmsA1 VAL 155 HG13 -0.12 -0.01 -0.13 -0.04 0.97 0.67 1cmsA1 VAL 155 HG23 0.13 -0.01 -0.09 -0.04 0.95 0.95 1cmsA1 TYR 156 H -0.08 0.69 0.33 -0.55 8.29 8.67 1cmsA1 TYR 156 HA -0.04 0.16 0.81 -0.75 4.56 4.74 1cmsA1 TYR 156 HB2 0.17 0.02 -0.00 -0.04 3.06 3.21 1cmsA1 TYR 156 HB3 -0.68 0.01 0.13 -0.04 2.98 2.41 1cmsA1 TYR 156 HD2 -0.10 0.03 0.01 -0.04 7.15 7.05 1cmsA1 TYR 156 HE2 0.04 -0.00 -0.10 -0.04 6.85 6.74 1cmsA1 MET 157 H -0.45 0.39 -0.03 -0.55 8.47 7.83 1cmsA1 MET 157 HA -0.29 0.02 0.80 -0.75 4.52 4.30 1cmsA1 MET 157 HB2 -0.33 0.19 -0.17 -0.04 2.15 1.80 1cmsA1 MET 157 HB3 -0.39 0.02 -0.13 -0.04 2.03 1.49 1cmsA1 MET 157 HG2 -0.76 -0.02 -0.10 -0.04 2.63 1.71 1cmsA1 MET 157 HG3 -0.37 -0.05 -0.29 -0.04 2.56 1.81 1cmsA1 MET 157 HE3 -0.49 -0.01 -0.07 -0.04 2.10 1.49 1cmsA1 ASP 158 H -0.23 0.10 -0.05 -0.55 8.40 7.67 1cmsA1 ASP 158 HA -0.32 0.18 0.46 -0.75 4.63 4.20 1cmsA1 ASP 158 HB2 0.12 0.16 -0.20 -0.04 2.71 2.75 1cmsA1 ASP 158 HB3 0.03 -0.09 0.03 -0.04 2.70 2.63 1cmsA1 ARG 159 H -0.09 0.34 0.26 -0.55 8.46 8.42 1cmsA1 ARG 159 HA -0.03 0.11 0.37 -0.75 4.34 4.04 1cmsA1 ARG 159 HB2 -0.05 0.04 0.09 -0.04 1.90 1.94 1cmsA1 ARG 159 HB3 -0.06 0.22 0.19 -0.04 1.80 2.10 1cmsA1 ARG 159 HG2 -0.01 -0.05 -0.19 -0.04 1.67 1.37 1cmsA1 ARG 159 HG3 -0.03 0.01 -0.09 -0.04 1.67 1.52 1cmsA1 ARG 159 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 1cmsA1 ARG 159 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.11 1cmsA1 ASN 160 H 0.01 0.08 -0.13 -0.55 8.53 7.94 1cmsA1 ASN 160 HA 0.01 0.14 0.39 -0.75 4.76 4.55 1cmsA1 ASN 160 HB2 0.05 -0.08 0.03 -0.04 2.88 2.83 1cmsA1 ASN 160 HB3 0.03 0.02 0.02 -0.04 2.79 2.82 1cmsA1 ASN 160 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 1cmsA1 ASN 160 HD22 0.04 -0.02 0.01 -0.04 7.74 7.73 1cmsA1 GLY 161 H 0.01 0.41 -0.89 -0.55 8.43 7.42 1cmsA1 GLY 161 HA2 -0.00 0.11 0.25 -0.51 4.01 3.86 1cmsA1 GLY 161 HA3 -0.02 0.05 0.30 -0.51 4.01 3.83 1cmsA1 GLN 162 H 0.04 -0.13 -0.22 -0.55 8.47 7.61 1cmsA1 GLN 162 HA 0.02 0.28 1.01 -0.75 4.36 4.92 1cmsA1 GLN 162 HB2 0.06 -0.15 0.03 -0.04 2.15 2.05 1cmsA1 GLN 162 HB3 0.05 0.04 -0.11 -0.04 2.02 1.95 1cmsA1 GLN 162 HG2 0.02 0.13 -0.22 -0.04 2.40 2.30 1cmsA1 GLN 162 HG3 0.03 -0.02 -0.05 -0.04 2.39 2.31 1cmsA1 GLN 162 HE21 0.02 -0.03 0.02 -0.04 6.97 6.94 1cmsA1 GLN 162 HE22 0.02 0.07 -0.01 -0.04 7.69 7.72 1cmsA1 GLU 163 H 0.11 -0.01 0.06 -0.55 8.60 8.22 1cmsA1 GLU 163 HA 0.10 0.35 0.94 -0.75 4.29 4.93 1cmsA1 GLU 163 HB2 0.29 -0.01 0.13 -0.04 2.09 2.46 1cmsA1 GLU 163 HB3 0.16 0.06 0.14 -0.04 1.99 2.31 1cmsA1 GLU 163 HG2 0.14 -0.12 0.06 -0.04 2.34 2.38 1cmsA1 GLU 163 HG3 0.14 0.04 0.02 -0.04 2.34 2.49 1cmsA1 SER 164 H 0.06 0.11 -0.34 -0.55 8.46 7.75 1cmsA1 SER 164 HA 0.00 0.09 0.42 -0.75 4.49 4.25 1cmsA1 SER 164 HB2 0.08 0.12 -0.02 -0.04 3.95 4.08 1cmsA1 SER 164 HB3 0.03 0.15 0.23 -0.04 3.93 4.30 1cmsA1 MET 165 H -0.01 0.64 0.44 -0.55 8.47 8.99 1cmsA1 MET 165 HA 0.01 0.05 0.79 -0.75 4.52 4.62 1cmsA1 MET 165 HB2 0.11 0.18 -0.22 -0.04 2.15 2.18 1cmsA1 MET 165 HB3 -0.12 -0.06 0.05 -0.04 2.03 1.86 1cmsA1 MET 165 HG2 0.23 -0.04 -0.18 -0.04 2.63 2.60 1cmsA1 MET 165 HG3 0.05 0.02 -0.56 -0.04 2.56 2.03 1cmsA1 MET 165 HE3 0.13 0.05 -0.04 -0.04 2.10 2.20 1cmsA1 LEU 166 H -0.07 0.57 0.18 -0.55 8.37 8.50 1cmsA1 LEU 166 HA -0.11 0.20 0.97 -0.75 4.35 4.66 1cmsA1 LEU 166 HB2 -0.31 -0.02 0.02 -0.04 1.64 1.28 1cmsA1 LEU 166 HB3 -0.43 0.09 0.16 -0.04 1.64 1.42 1cmsA1 LEU 166 HG -0.23 -0.02 -0.42 -0.04 1.64 0.92 1cmsA1 LEU 166 HD13 -0.17 0.02 -0.07 -0.04 0.93 0.68 1cmsA1 LEU 166 HD23 -0.86 -0.02 -0.11 -0.04 0.89 -0.14 1cmsA1 THR 167 H -0.00 0.64 0.35 -0.55 8.28 8.72 1cmsA1 THR 167 HA 0.05 0.29 1.07 -0.75 4.39 5.04 1cmsA1 THR 167 HB 0.14 0.03 0.14 -0.04 4.32 4.59 1cmsA1 THR 167 HG23 0.14 -0.03 -0.16 -0.04 1.22 1.13 1cmsA1 LEU 168 H 0.06 0.71 0.34 -0.55 8.37 8.93 1cmsA1 LEU 168 HA 0.16 0.08 0.96 -0.75 4.35 4.80 1cmsA1 LEU 168 HB2 0.10 -0.14 0.25 -0.04 1.64 1.81 1cmsA1 LEU 168 HB3 0.24 0.06 0.07 -0.04 1.64 1.97 1cmsA1 LEU 168 HG -0.04 0.01 -0.11 -0.04 1.64 1.46 1cmsA1 LEU 168 HD13 0.06 -0.00 -0.07 -0.04 0.93 0.88 1cmsA1 LEU 168 HD23 -0.08 0.00 -0.07 -0.04 0.89 0.70 1cmsA1 GLY 169 H 0.27 0.61 0.42 -0.55 8.43 9.18 1cmsA1 GLY 169 HA2 0.22 0.31 0.55 -0.51 4.01 4.58 1cmsA1 GLY 169 HA3 0.16 0.02 0.74 -0.51 4.01 4.41 1cmsA1 ALA 170 H 0.14 0.16 -0.40 -0.55 8.40 7.75 1cmsA1 ALA 170 HA 0.13 0.11 0.39 -0.75 4.34 4.22 1cmsA1 ALA 170 HB3 0.11 0.05 -0.08 -0.04 1.41 1.44 1cmsA1 ILE 171 H 0.16 0.28 0.06 -0.55 8.25 8.19 1cmsA1 ILE 171 HA 0.30 0.13 0.63 -0.75 4.18 4.48 1cmsA1 ILE 171 HB 0.21 0.01 -0.03 -0.04 1.89 2.04 1cmsA1 ILE 171 HG12 0.20 0.03 -0.18 -0.04 1.49 1.50 1cmsA1 ILE 171 HG13 0.20 -0.06 -0.40 -0.04 1.21 0.91 1cmsA1 ILE 171 HG23 0.34 0.00 -0.29 -0.04 0.93 0.95 1cmsA1 ILE 171 HD13 0.38 0.00 -0.18 -0.04 0.88 1.04 1cmsA1 ASP 172 H 0.41 0.24 -0.05 -0.55 8.40 8.45 1cmsA1 ASP 172 HA 0.01 0.23 0.73 -0.75 4.63 4.85 1cmsA1 ASP 172 HB2 0.10 0.06 -0.17 -0.04 2.71 2.65 1cmsA1 ASP 172 HB3 0.18 0.01 0.03 -0.04 2.70 2.88 1cmsA1 PRO 173 HA -0.95 0.12 0.35 -0.51 4.44 3.45 1cmsA1 PRO 173 HB2 -0.33 0.08 -0.04 -0.04 2.28 1.95 1cmsA1 PRO 173 HB3 -0.23 0.05 0.03 -0.04 2.02 1.83 1cmsA1 PRO 173 HG2 -0.14 0.05 0.02 -0.04 2.03 1.92 1cmsA1 PRO 173 HG3 -0.05 0.07 0.01 -0.04 2.03 2.02 1cmsA1 PRO 173 HD2 -0.10 0.09 0.18 -0.04 3.68 3.81 1cmsA1 PRO 173 HD3 0.01 0.26 0.05 -0.04 3.65 3.92 1cmsA1 SER 174 H -0.36 0.09 -0.26 -0.55 8.46 7.39 1cmsA1 SER 174 HA -0.34 0.18 0.49 -0.75 4.49 4.06 1cmsA1 SER 174 HB2 -0.29 0.03 0.11 -0.04 3.95 3.76 1cmsA1 SER 174 HB3 -0.29 -0.02 0.05 -0.04 3.93 3.63 1cmsA1 TYR 175 H -0.49 0.21 -0.52 -0.55 8.29 6.94 1cmsA1 TYR 175 HA -0.51 0.16 0.75 -0.75 4.56 4.20 1cmsA1 TYR 175 HB2 -1.03 0.17 -0.02 -0.04 3.06 2.15 1cmsA1 TYR 175 HB3 -0.47 -0.05 0.02 -0.04 2.98 2.43 1cmsA1 TYR 175 HD2 -0.54 0.01 -0.02 -0.04 7.15 6.56 1cmsA1 TYR 175 HE2 -0.12 0.00 -0.09 -0.04 6.85 6.60 1cmsA1 TYR 176 H -0.53 0.35 -0.15 -0.55 8.29 7.41 1cmsA1 TYR 176 HA -0.07 0.21 0.70 -0.75 4.56 4.64 1cmsA1 TYR 176 HB2 -0.04 0.09 -0.09 -0.04 3.06 2.98 1cmsA1 TYR 176 HB3 -0.16 -0.07 -0.28 -0.04 2.98 2.43 1cmsA1 TYR 176 HD2 -0.46 0.07 -0.42 -0.04 7.15 6.30 1cmsA1 TYR 176 HE2 -0.07 -0.02 -0.31 -0.04 6.85 6.41 1cmsA1 THR 177 H 0.11 0.68 0.21 -0.55 8.28 8.73 1cmsA1 THR 177 HA -0.06 0.16 0.87 -0.75 4.39 4.60 1cmsA1 THR 177 HB -0.01 -0.07 0.08 -0.04 4.32 4.28 1cmsA1 THR 177 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.07 1cmsA1 GLY 178 H 0.01 0.10 0.15 -0.55 8.43 8.14 1cmsA1 GLY 178 HA2 0.03 -0.00 0.33 -0.51 4.01 3.86 1cmsA1 GLY 178 HA3 0.05 0.08 0.59 -0.51 4.01 4.22 1cmsA1 SER 179 H 0.05 0.14 0.22 -0.55 8.46 8.32 1cmsA1 SER 179 HA 0.14 0.11 0.70 -0.75 4.49 4.69 1cmsA1 SER 179 HB2 0.04 -0.07 0.03 -0.04 3.95 3.91 1cmsA1 SER 179 HB3 0.02 0.05 -0.12 -0.04 3.93 3.83 1cmsA1 LEU 180 H -0.03 0.10 0.11 -0.55 8.37 8.00 1cmsA1 LEU 180 HA -0.41 0.19 0.45 -0.75 4.35 3.83 1cmsA1 LEU 180 HB2 -0.20 -0.04 0.05 -0.04 1.64 1.41 1cmsA1 LEU 180 HB3 -0.81 -0.00 -0.22 -0.04 1.64 0.56 1cmsA1 LEU 180 HG -0.94 0.01 -0.22 -0.04 1.64 0.45 1cmsA1 LEU 180 HD13 -0.26 -0.01 -0.18 -0.04 0.93 0.43 1cmsA1 LEU 180 HD23 -0.74 0.02 -0.38 -0.04 0.89 -0.25 1cmsA1 HIS 181 H -0.28 0.73 0.32 -0.55 8.41 8.64 1cmsA1 HIS 181 HA -0.13 0.09 0.78 -0.75 4.63 4.62 1cmsA1 HIS 181 HB2 -0.05 0.00 -0.01 -0.04 3.26 3.17 1cmsA1 HIS 181 HB3 -0.03 0.08 0.14 -0.04 3.20 3.35 1cmsA1 HIS 181 HD2 0.03 -0.05 0.07 -0.04 6.97 6.98 1cmsA1 HIS 181 HE1 0.05 0.07 -0.15 -0.04 7.75 7.68 1cmsA1 TRP 182 H -0.02 0.20 0.14 -0.55 7.97 7.74 1cmsA1 TRP 182 HA -0.25 0.45 1.06 -0.75 4.62 5.12 1cmsA1 TRP 182 HB2 -0.08 -0.01 0.10 -0.04 3.23 3.20 1cmsA1 TRP 182 HB3 -0.10 0.01 -0.08 -0.04 3.23 3.01 1cmsA1 TRP 182 HD1 -0.01 0.03 -0.06 -0.04 7.22 7.14 1cmsA1 TRP 182 HE1 -0.00 0.00 -0.13 -0.04 10.20 10.03 1cmsA1 TRP 182 HE3 -0.12 0.13 -0.64 -0.04 7.59 6.91 1cmsA1 TRP 182 HZ2 -0.01 0.00 -0.16 -0.04 7.44 7.23 1cmsA1 TRP 182 HZ3 -0.13 -0.02 -0.35 -0.04 7.13 6.58 1cmsA1 TRP 182 HH2 -0.05 -0.03 -0.21 -0.04 7.19 6.85 1cmsA1 VAL 183 H -0.15 0.76 0.32 -0.55 8.24 8.62 1cmsA1 VAL 183 HA -0.15 0.15 0.75 -0.75 4.13 4.12 1cmsA1 VAL 183 HB -0.50 -0.05 0.07 -0.04 2.12 1.60 1cmsA1 VAL 183 HG13 -0.39 0.01 -0.16 -0.04 0.97 0.39 1cmsA1 VAL 183 HG23 -0.52 0.00 -0.23 -0.04 0.95 0.16 1cmsA1 PRO 184 HA 0.08 0.14 0.64 -0.51 4.44 4.79 1cmsA1 PRO 184 HB2 0.05 0.03 0.01 -0.04 2.28 2.32 1cmsA1 PRO 184 HB3 0.04 0.11 0.12 -0.04 2.02 2.25 1cmsA1 PRO 184 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1cmsA1 PRO 184 HG3 0.03 0.05 0.03 -0.04 2.03 2.10 1cmsA1 PRO 184 HD2 0.02 0.04 0.23 -0.04 3.68 3.94 1cmsA1 PRO 184 HD3 -0.00 0.22 0.29 -0.04 3.65 4.11 1cmsA1 VAL 185 H 0.13 0.53 0.28 -0.55 8.24 8.63 1cmsA1 VAL 185 HA 0.22 0.20 0.67 -0.75 4.13 4.47 1cmsA1 VAL 185 HB 0.21 0.03 0.14 -0.04 2.12 2.45 1cmsA1 VAL 185 HG13 0.43 0.01 -0.26 -0.04 0.97 1.12 1cmsA1 VAL 185 HG23 -0.07 -0.02 -0.18 -0.04 0.95 0.63 1cmsA1 THR 186 H 0.10 0.46 0.33 -0.55 8.28 8.62 1cmsA1 THR 186 HA 0.02 0.19 0.75 -0.75 4.39 4.60 1cmsA1 THR 186 HB 0.02 0.00 0.02 -0.04 4.32 4.32 1cmsA1 THR 186 HG23 0.07 0.02 0.03 -0.04 1.22 1.30 1cmsA1 VAL 187 H -0.01 0.16 0.08 -0.55 8.24 7.92 1cmsA1 VAL 187 HA -0.09 0.16 0.75 -0.75 4.13 4.20 1cmsA1 VAL 187 HB -0.01 -0.09 0.06 -0.04 2.12 2.04 1cmsA1 VAL 187 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.82 1cmsA1 VAL 187 HG23 -0.00 0.03 -0.18 -0.04 0.95 0.75 1cmsA1 GLN 188 H -0.25 0.23 0.03 -0.55 8.47 7.95 1cmsA1 GLN 188 HA -0.98 0.19 0.77 -0.75 4.36 3.59 1cmsA1 GLN 188 HB2 -0.45 0.01 0.19 -0.04 2.15 1.86 1cmsA1 GLN 188 HB3 -1.48 0.00 0.06 -0.04 2.02 0.57 1cmsA1 GLN 188 HG2 -0.56 0.02 -0.12 -0.04 2.40 1.69 1cmsA1 GLN 188 HG3 -0.29 -0.04 -0.19 -0.04 2.39 1.82 1cmsA1 GLN 188 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.91 1cmsA1 GLN 188 HE22 -0.08 0.11 -0.05 -0.04 7.69 7.64 1cmsA1 GLN 189 H -0.34 0.51 0.09 -0.55 8.47 8.19 1cmsA1 GLN 189 HA -0.13 0.03 0.56 -0.75 4.36 4.06 1cmsA1 GLN 189 HB2 -0.10 -0.04 -0.23 -0.04 2.15 1.74 1cmsA1 GLN 189 HB3 -0.16 -0.05 0.00 -0.04 2.02 1.77 1cmsA1 GLN 189 HG2 -0.15 0.01 -0.12 -0.04 2.40 2.10 1cmsA1 GLN 189 HG3 -0.13 0.00 -0.16 -0.04 2.39 2.05 1cmsA1 GLN 189 HE21 -0.07 -0.01 -0.08 -0.04 6.97 6.77 1cmsA1 GLN 189 HE22 -0.10 0.09 -0.01 -0.04 7.69 7.62 1cmsA1 TYR 190 H 0.06 0.13 0.12 -0.55 8.29 8.04 1cmsA1 TYR 190 HA 0.11 0.18 0.74 -0.75 4.56 4.84 1cmsA1 TYR 190 HB2 0.03 -0.01 -0.05 -0.04 3.06 2.99 1cmsA1 TYR 190 HB3 0.12 -0.02 0.03 -0.04 2.98 3.07 1cmsA1 TYR 190 HD2 0.07 -0.02 -0.01 -0.04 7.15 7.15 1cmsA1 TYR 190 HE2 0.05 0.12 -0.02 -0.04 6.85 6.96 1cmsA1 TRP 191 H 0.58 0.24 0.11 -0.55 7.97 8.36 1cmsA1 TRP 191 HA 0.33 0.19 0.76 -0.75 4.62 5.14 1cmsA1 TRP 191 HB2 0.34 0.09 0.34 -0.04 3.23 3.96 1cmsA1 TRP 191 HB3 0.36 0.02 0.17 -0.04 3.23 3.74 1cmsA1 TRP 191 HD1 0.20 0.15 0.14 -0.04 7.22 7.67 1cmsA1 TRP 191 HE1 0.08 0.39 0.13 -0.04 10.20 10.76 1cmsA1 TRP 191 HE3 0.30 0.02 -0.08 -0.04 7.59 7.79 1cmsA1 TRP 191 HZ2 0.04 0.07 -0.10 -0.04 7.44 7.41 1cmsA1 TRP 191 HZ3 0.17 0.11 -0.13 -0.04 7.13 7.24 1cmsA1 TRP 191 HH2 0.02 -0.08 -0.51 -0.04 7.19 6.57 1cmsA1 GLN 192 H 0.15 0.45 0.05 -0.55 8.47 8.58 1cmsA1 GLN 192 HA -0.13 0.29 1.09 -0.75 4.36 4.85 1cmsA1 GLN 192 HB2 0.06 0.07 0.11 -0.04 2.15 2.34 1cmsA1 GLN 192 HB3 0.02 -0.23 0.04 -0.04 2.02 1.81 1cmsA1 GLN 192 HG2 -0.07 0.05 0.07 -0.04 2.40 2.42 1cmsA1 GLN 192 HG3 -0.05 -0.02 -0.07 -0.04 2.39 2.22 1cmsA1 GLN 192 HE21 0.01 0.03 -0.05 -0.04 6.97 6.92 1cmsA1 GLN 192 HE22 0.00 -0.00 -0.06 -0.04 7.69 7.59 1cmsA1 PHE 193 H -0.53 0.72 0.42 -0.55 8.34 8.39 1cmsA1 PHE 193 HA 0.03 0.06 0.71 -0.75 4.62 4.66 1cmsA1 PHE 193 HB2 0.00 0.02 0.06 -0.04 3.15 3.19 1cmsA1 PHE 193 HB3 0.04 0.15 -0.25 -0.04 3.06 2.95 1cmsA1 PHE 193 HD2 0.01 0.02 -0.49 -0.04 7.28 6.78 1cmsA1 PHE 193 HE2 -0.16 -0.02 -0.18 -0.04 7.38 6.98 1cmsA1 PHE 193 HZ -0.33 0.00 -0.18 -0.04 7.32 6.77 1cmsA1 THR 194 H 0.24 0.23 0.19 -0.55 8.28 8.39 1cmsA1 THR 194 HA 0.08 0.29 1.09 -0.75 4.39 5.10 1cmsA1 THR 194 HB 0.09 -0.04 0.12 -0.04 4.32 4.44 1cmsA1 THR 194 HG23 0.04 -0.00 -0.22 -0.04 1.22 1.00 1cmsA1 VAL 195 H 0.04 0.69 0.37 -0.55 8.24 8.79 1cmsA1 VAL 195 HA 0.08 0.10 0.75 -0.75 4.13 4.31 1cmsA1 VAL 195 HB -0.07 0.02 0.08 -0.04 2.12 2.10 1cmsA1 VAL 195 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.75 1cmsA1 VAL 195 HG23 0.06 0.02 -0.17 -0.04 0.95 0.81 1cmsA1 ASP 196 H 0.04 0.58 0.39 -0.55 8.40 8.86 1cmsA1 ASP 196 HA 0.01 0.09 0.62 -0.75 4.63 4.59 1cmsA1 ASP 196 HB2 0.02 0.09 0.12 -0.04 2.71 2.90 1cmsA1 ASP 196 HB3 0.00 0.00 -0.05 -0.04 2.70 2.62 1cmsA1 SER 197 H -0.05 0.24 0.25 -0.55 8.46 8.35 1cmsA1 SER 197 HA -0.14 0.23 0.48 -0.75 4.49 4.30 1cmsA1 SER 197 HB2 -0.05 0.03 -0.52 -0.04 3.95 3.37 1cmsA1 SER 197 HB3 -0.07 -0.03 -0.25 -0.04 3.93 3.54 1cmsA1 VAL 198 H -0.21 0.44 0.13 -0.55 8.24 8.05 1cmsA1 VAL 198 HA -0.49 0.47 1.05 -0.75 4.13 4.40 1cmsA1 VAL 198 HB -0.40 -0.12 -0.07 -0.04 2.12 1.49 1cmsA1 VAL 198 HG13 -0.58 0.01 -0.25 -0.04 0.97 0.10 1cmsA1 VAL 198 HG23 -1.22 -0.01 -0.31 -0.04 0.95 -0.63 1cmsA1 THR 199 H -0.19 0.79 0.27 -0.55 8.28 8.60 1cmsA1 THR 199 HA -0.10 0.16 1.22 -0.75 4.39 4.91 1cmsA1 THR 199 HB -0.05 -0.13 -0.33 -0.04 4.32 3.77 1cmsA1 THR 199 HG23 -0.06 -0.01 -0.51 -0.04 1.22 0.59 1cmsA1 ILE 200 H -0.06 0.57 0.22 -0.55 8.25 8.44 1cmsA1 ILE 200 HA -0.03 0.34 1.11 -0.75 4.18 4.84 1cmsA1 ILE 200 HB -0.05 -0.03 0.14 -0.04 1.89 1.91 1cmsA1 ILE 200 HG12 -0.04 0.13 -0.04 -0.04 1.49 1.49 1cmsA1 ILE 200 HG13 -0.09 -0.09 -0.15 -0.04 1.21 0.83 1cmsA1 ILE 200 HG23 -0.01 -0.00 0.01 -0.04 0.93 0.89 1cmsA1 ILE 200 HD13 -0.11 0.02 -0.09 -0.04 0.88 0.66 1cmsA1 SER 201 H -0.02 0.16 0.09 -0.55 8.46 8.14 1cmsA1 SER 201 HA -0.00 0.41 1.15 -0.75 4.49 5.29 1cmsA1 SER 201 HB2 0.00 0.01 -0.05 -0.04 3.95 3.87 1cmsA1 SER 201 HB3 -0.00 -0.00 0.20 -0.04 3.93 4.08 1cmsA1 GLY 202 H -0.02 0.34 -0.39 -0.55 8.43 7.82 1cmsA1 GLY 202 HA2 -0.02 0.03 0.17 -0.51 4.01 3.68 1cmsA1 GLY 202 HA3 -0.01 0.14 0.47 -0.51 4.01 4.09 1cmsA1 VAL 203 H -0.02 -0.08 -0.62 -0.55 8.24 6.97 1cmsA1 VAL 203 HA -0.02 0.17 0.66 -0.75 4.13 4.18 1cmsA1 VAL 203 HB -0.03 -0.20 0.02 -0.04 2.12 1.88 1cmsA1 VAL 203 HG13 -0.02 0.05 -0.12 -0.04 0.97 0.83 1cmsA1 VAL 203 HG23 -0.01 0.08 -0.11 -0.04 0.95 0.86 1cmsA1 VAL 204 H -0.03 0.21 0.09 -0.55 8.24 7.95 1cmsA1 VAL 204 HA -0.07 0.10 0.48 -0.75 4.13 3.89 1cmsA1 VAL 204 HB -0.03 0.01 0.14 -0.04 2.12 2.19 1cmsA1 VAL 204 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.77 1cmsA1 VAL 204 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.82 1cmsA1 VAL 205 H -0.09 0.67 0.49 -0.55 8.24 8.76 1cmsA1 VAL 205 HA -0.04 0.12 0.73 -0.75 4.13 4.19 1cmsA1 VAL 205 HB -0.10 0.07 0.11 -0.04 2.12 2.15 1cmsA1 VAL 205 HG13 -0.10 -0.02 -0.25 -0.04 0.97 0.56 1cmsA1 VAL 205 HG23 -0.06 0.00 -0.09 -0.04 0.95 0.75 1cmsA1 ALA 206 H -0.08 0.45 0.30 -0.55 8.40 8.53 1cmsA1 ALA 206 HA 0.07 0.09 0.62 -0.75 4.34 4.37 1cmsA1 ALA 206 HB3 0.18 0.02 -0.09 -0.04 1.41 1.49 1cmsA1 CYS 207 H 0.17 0.17 0.11 -0.55 8.50 8.40 1cmsA1 CYS 207 HA 0.07 0.18 0.17 -0.75 4.58 4.24 1cmsA1 CYS 207 HB2 -0.42 0.01 -0.15 -0.04 2.97 2.36 1cmsA1 CYS 207 HB3 -0.32 -0.00 -0.33 -0.04 2.97 2.28 1cmsA1 GLU 208 H 0.02 -0.02 -0.31 -0.55 8.60 7.74 1cmsA1 GLU 208 HA -0.02 -0.02 0.31 -0.75 4.29 3.81 1cmsA1 GLU 208 HB2 0.01 -0.00 0.05 -0.04 2.09 2.11 1cmsA1 GLU 208 HB3 -0.00 0.05 -0.06 -0.04 1.99 1.94 1cmsA1 GLU 208 HG2 -0.01 -0.01 -0.15 -0.04 2.34 2.13 1cmsA1 GLU 208 HG3 0.01 -0.04 -0.09 -0.04 2.34 2.18 1cmsA1 GLY 209 H -0.02 0.05 0.25 -0.55 8.43 8.17 1cmsA1 GLY 209 HA2 -0.01 -0.05 0.39 -0.51 4.01 3.84 1cmsA1 GLY 209 HA3 0.00 0.03 0.51 -0.51 4.01 4.04 1cmsA1 GLY 210 H -0.02 0.43 -0.01 -0.55 8.43 8.28 1cmsA1 GLY 210 HA2 -0.02 0.26 0.54 -0.51 4.01 4.28 1cmsA1 GLY 210 HA3 0.01 -0.01 0.72 -0.51 4.01 4.21 1cmsA1 CYS 211 H -0.00 0.61 0.39 -0.55 8.50 8.96 1cmsA1 CYS 211 HA 0.06 0.09 0.63 -0.75 4.58 4.60 1cmsA1 CYS 211 HB2 0.21 0.05 0.20 -0.04 2.97 3.39 1cmsA1 CYS 211 HB3 0.08 0.15 -0.28 -0.04 2.97 2.88 1cmsA1 GLN 212 H 0.09 0.18 0.23 -0.55 8.47 8.42 1cmsA1 GLN 212 HA -0.01 0.26 0.85 -0.75 4.36 4.70 1cmsA1 GLN 212 HB2 0.03 -0.04 0.13 -0.04 2.15 2.23 1cmsA1 GLN 212 HB3 -0.01 0.01 0.08 -0.04 2.02 2.05 1cmsA1 GLN 212 HG2 0.03 0.00 -0.11 -0.04 2.40 2.28 1cmsA1 GLN 212 HG3 0.02 -0.00 -0.03 -0.04 2.39 2.33 1cmsA1 GLN 212 HE21 0.05 -0.04 -0.14 -0.04 6.97 6.79 1cmsA1 GLN 212 HE22 0.03 0.02 -0.20 -0.04 7.69 7.50 1cmsA1 ALA 213 H -0.19 0.57 0.47 -0.55 8.40 8.70 1cmsA1 ALA 213 HA -0.02 0.26 0.87 -0.75 4.34 4.69 1cmsA1 ALA 213 HB3 -0.28 -0.01 -0.07 -0.04 1.41 1.01 1cmsA1 ILE 214 H -0.19 0.49 0.36 -0.55 8.25 8.36 1cmsA1 ILE 214 HA -0.23 0.29 0.99 -0.75 4.18 4.47 1cmsA1 ILE 214 HB 0.05 0.01 -0.05 -0.04 1.89 1.87 1cmsA1 ILE 214 HG12 -0.14 0.06 -0.02 -0.04 1.49 1.34 1cmsA1 ILE 214 HG13 -0.04 -0.04 -0.47 -0.04 1.21 0.61 1cmsA1 ILE 214 HG23 -0.20 -0.01 -0.21 -0.04 0.93 0.46 1cmsA1 ILE 214 HD13 -0.34 -0.01 -0.12 -0.04 0.88 0.37 1cmsA1 LEU 215 H 0.11 0.55 0.26 -0.55 8.37 8.74 1cmsA1 LEU 215 HA 0.02 0.27 0.73 -0.75 4.35 4.61 1cmsA1 LEU 215 HB2 0.22 0.01 0.03 -0.04 1.64 1.86 1cmsA1 LEU 215 HB3 0.28 -0.01 0.21 -0.04 1.64 2.07 1cmsA1 LEU 215 HG 0.10 -0.05 0.01 -0.04 1.64 1.66 1cmsA1 LEU 215 HD13 -0.02 0.08 0.06 -0.04 0.93 1.01 1cmsA1 LEU 215 HD23 -0.22 0.01 -0.02 -0.04 0.89 0.62 1cmsA1 ASP 216 H 0.06 0.67 0.10 -0.55 8.40 8.68 1cmsA1 ASP 216 HA 0.14 -0.04 0.66 -0.75 4.63 4.63 1cmsA1 ASP 216 HB2 0.06 0.07 -0.32 -0.04 2.71 2.48 1cmsA1 ASP 216 HB3 0.04 0.07 -0.06 -0.04 2.70 2.70 1cmsA1 THR 217 H 0.06 0.11 0.11 -0.55 8.28 8.00 1cmsA1 THR 217 HA -0.00 0.18 0.32 -0.75 4.39 4.13 1cmsA1 THR 217 HB -0.04 0.11 0.08 -0.04 4.32 4.43 1cmsA1 THR 217 HG23 -0.02 0.02 0.00 -0.04 1.22 1.18 1cmsA1 GLY 218 H 0.08 -0.18 -0.30 -0.55 8.43 7.48 1cmsA1 GLY 218 HA2 0.10 0.14 0.42 -0.51 4.01 4.15 1cmsA1 GLY 218 HA3 0.12 -0.09 0.16 -0.51 4.01 3.70 1cmsA1 THR 219 H 0.07 0.35 -0.31 -0.55 8.28 7.84 1cmsA1 THR 219 HA 0.06 0.10 0.85 -0.75 4.39 4.65 1cmsA1 THR 219 HB 0.03 0.07 0.06 -0.04 4.32 4.45 1cmsA1 THR 219 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 1cmsA1 SER 220 H 0.06 0.13 0.19 -0.55 8.46 8.29 1cmsA1 SER 220 HA 0.10 0.17 0.60 -0.75 4.49 4.61 1cmsA1 SER 220 HB2 0.05 -0.15 0.14 -0.04 3.95 3.95 1cmsA1 SER 220 HB3 0.07 0.11 -0.01 -0.04 3.93 4.06 1cmsA1 LYS 221 H 0.02 0.01 0.04 -0.55 8.42 7.93 1cmsA1 LYS 221 HA -0.01 0.21 0.77 -0.75 4.32 4.54 1cmsA1 LYS 221 HB2 0.00 -0.11 -0.05 -0.04 1.87 1.66 1cmsA1 LYS 221 HB3 -0.01 0.21 -0.03 -0.04 1.79 1.92 1cmsA1 LYS 221 HG2 0.01 0.09 -0.05 -0.04 1.46 1.47 1cmsA1 LYS 221 HG3 0.03 -0.11 -0.04 -0.04 1.46 1.29 1cmsA1 LYS 221 HD2 0.03 -0.09 -0.07 -0.04 1.69 1.52 1cmsA1 LYS 221 HD3 0.03 0.07 -0.27 -0.04 1.68 1.46 1cmsA1 LYS 221 HE2 0.05 0.16 0.00 -0.04 2.99 3.16 1cmsA1 LYS 221 HE3 0.05 -0.08 -0.06 -0.04 2.99 2.87 1cmsA1 LEU 222 H -0.08 0.76 0.32 -0.55 8.37 8.82 1cmsA1 LEU 222 HA 0.04 0.27 0.90 -0.75 4.35 4.81 1cmsA1 LEU 222 HB2 -0.15 -0.02 0.08 -0.04 1.64 1.51 1cmsA1 LEU 222 HB3 -0.19 -0.03 0.14 -0.04 1.64 1.52 1cmsA1 LEU 222 HG 0.03 -0.05 0.06 -0.04 1.64 1.65 1cmsA1 LEU 222 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 1cmsA1 LEU 222 HD23 0.64 0.00 -0.15 -0.04 0.89 1.35 1cmsA1 VAL 223 H 0.04 0.64 0.39 -0.55 8.24 8.76 1cmsA1 VAL 223 HA -0.10 0.45 1.07 -0.75 4.13 4.80 1cmsA1 VAL 223 HB -0.07 -0.08 0.09 -0.04 2.12 2.02 1cmsA1 VAL 223 HG13 -0.12 0.01 -0.23 -0.04 0.97 0.59 1cmsA1 VAL 223 HG23 -0.03 0.03 -0.27 -0.04 0.95 0.64 1cmsA1 GLY 224 H -0.35 0.62 0.34 -0.55 8.43 8.48 1cmsA1 GLY 224 HA2 -1.01 0.17 0.51 -0.51 4.01 3.17 1cmsA1 GLY 224 HA3 -1.96 0.03 0.23 -0.51 4.01 1.80 1cmsA1 PRO 225 HA -0.12 0.17 0.49 -0.51 4.44 4.47 1cmsA1 PRO 225 HB2 0.00 -0.13 0.13 -0.04 2.28 2.23 1cmsA1 PRO 225 HB3 -0.01 0.12 0.04 -0.04 2.02 2.13 1cmsA1 PRO 225 HG2 0.05 0.02 0.08 -0.04 2.03 2.13 1cmsA1 PRO 225 HG3 -0.05 0.16 -0.06 -0.04 2.03 2.03 1cmsA1 PRO 225 HD2 -0.97 0.06 0.12 -0.04 3.68 2.85 1cmsA1 PRO 225 HD3 -0.88 0.22 -0.06 -0.04 3.65 2.89 1cmsA1 SER 226 H -0.06 0.35 0.37 -0.55 8.46 8.57 1cmsA1 SER 226 HA -0.12 0.03 0.34 -0.75 4.49 3.98 1cmsA1 SER 226 HB2 -0.24 0.09 -0.05 -0.04 3.95 3.71 1cmsA1 SER 226 HB3 -0.21 0.01 -0.00 -0.04 3.93 3.69 1cmsA1 SER 227 H 0.26 0.18 -0.12 -0.55 8.46 8.23 1cmsA1 SER 227 HA 0.11 0.12 0.37 -0.75 4.49 4.34 1cmsA1 SER 227 HB2 0.07 0.06 0.09 -0.04 3.95 4.13 1cmsA1 SER 227 HB3 0.12 0.01 0.13 -0.04 3.93 4.14 1cmsA1 ASP 228 H 0.03 0.09 -0.08 -0.55 8.40 7.89 1cmsA1 ASP 228 HA 0.05 0.14 0.47 -0.75 4.63 4.54 1cmsA1 ASP 228 HB2 0.07 0.10 0.13 -0.04 2.71 2.97 1cmsA1 ASP 228 HB3 0.31 -0.01 -0.00 -0.04 2.70 2.96 1cmsA1 ILE 229 H -0.12 0.60 -0.17 -0.55 8.25 8.01 1cmsA1 ILE 229 HA -0.07 0.02 0.21 -0.75 4.18 3.59 1cmsA1 ILE 229 HB -0.13 0.03 -0.11 -0.04 1.89 1.64 1cmsA1 ILE 229 HG12 -0.28 0.13 -0.39 -0.04 1.49 0.91 1cmsA1 ILE 229 HG13 -0.16 0.09 -0.62 -0.04 1.21 0.47 1cmsA1 ILE 229 HG23 -0.12 -0.02 -0.34 -0.04 0.93 0.41 1cmsA1 ILE 229 HD13 -0.30 -0.04 -0.17 -0.04 0.88 0.32 1cmsA1 LEU 230 H -0.07 0.55 -0.23 -0.55 8.37 8.08 1cmsA1 LEU 230 HA -0.15 -0.02 0.46 -0.75 4.35 3.89 1cmsA1 LEU 230 HB2 -0.02 0.23 0.22 -0.04 1.64 2.04 1cmsA1 LEU 230 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 1cmsA1 LEU 230 HG -0.03 -0.05 0.03 -0.04 1.64 1.54 1cmsA1 LEU 230 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 1cmsA1 LEU 230 HD23 0.02 -0.01 0.06 -0.04 0.89 0.92 1cmsA1 ASN 231 H -0.05 0.39 -0.27 -0.55 8.53 8.05 1cmsA1 ASN 231 HA -0.05 -0.00 0.43 -0.75 4.76 4.38 1cmsA1 ASN 231 HB2 -0.02 0.21 0.23 -0.04 2.88 3.26 1cmsA1 ASN 231 HB3 -0.04 -0.05 0.09 -0.04 2.79 2.75 1cmsA1 ASN 231 HD21 -0.00 -0.09 0.02 -0.04 7.03 6.92 1cmsA1 ASN 231 HD22 -0.00 0.26 0.13 -0.04 7.74 8.09 1cmsA1 ILE 232 H -0.12 0.35 -0.15 -0.55 8.25 7.78 1cmsA1 ILE 232 HA -0.23 0.03 0.34 -0.75 4.18 3.56 1cmsA1 ILE 232 HB -0.35 0.02 0.04 -0.04 1.89 1.56 1cmsA1 ILE 232 HG12 -0.19 -0.02 -0.14 -0.04 1.49 1.09 1cmsA1 ILE 232 HG13 -0.06 0.19 -0.07 -0.04 1.21 1.23 1cmsA1 ILE 232 HG23 -1.16 -0.01 -0.17 -0.04 0.93 -0.45 1cmsA1 ILE 232 HD13 0.11 -0.03 -0.18 -0.04 0.88 0.73 1cmsA1 GLN 233 H -0.24 0.61 -0.13 -0.55 8.47 8.16 1cmsA1 GLN 233 HA -0.21 0.01 0.33 -0.75 4.36 3.73 1cmsA1 GLN 233 HB2 -0.37 0.07 0.01 -0.04 2.15 1.82 1cmsA1 GLN 233 HB3 -0.44 -0.04 -0.03 -0.04 2.02 1.48 1cmsA1 GLN 233 HG2 -0.45 0.23 -0.14 -0.04 2.40 2.00 1cmsA1 GLN 233 HG3 -1.39 -0.05 -0.13 -0.04 2.39 0.78 1cmsA1 GLN 233 HE21 -0.08 0.36 -0.13 -0.04 6.97 7.08 1cmsA1 GLN 233 HE22 -0.43 -0.11 -0.23 -0.04 7.69 6.88 1cmsA1 GLN 234 H -0.10 0.57 -0.09 -0.55 8.47 8.29 1cmsA1 GLN 234 HA 0.00 0.07 0.48 -0.75 4.36 4.17 1cmsA1 GLN 234 HB2 -0.04 0.09 0.24 -0.04 2.15 2.40 1cmsA1 GLN 234 HB3 -0.01 -0.05 0.09 -0.04 2.02 2.02 1cmsA1 GLN 234 HG2 0.01 -0.06 0.08 -0.04 2.40 2.39 1cmsA1 GLN 234 HG3 -0.03 0.45 0.17 -0.04 2.39 2.94 1cmsA1 GLN 234 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.90 1cmsA1 GLN 234 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 1cmsA1 ALA 235 H -0.07 0.53 -0.05 -0.55 8.40 8.26 1cmsA1 ALA 235 HA -0.02 0.01 0.25 -0.75 4.34 3.82 1cmsA1 ALA 235 HB3 -0.07 -0.01 0.09 -0.04 1.41 1.38 1cmsA1 ILE 236 H -0.08 0.26 -0.46 -0.55 8.25 7.42 1cmsA1 ILE 236 HA 0.04 0.15 0.77 -0.75 4.18 4.38 1cmsA1 ILE 236 HB 0.12 -0.05 0.06 -0.04 1.89 1.98 1cmsA1 ILE 236 HG12 -0.18 0.38 0.13 -0.04 1.49 1.78 1cmsA1 ILE 236 HG13 -0.00 0.00 -0.14 -0.04 1.21 1.03 1cmsA1 ILE 236 HG23 -0.35 0.01 -0.10 -0.04 0.93 0.45 1cmsA1 ILE 236 HD13 0.01 -0.05 -0.13 -0.04 0.88 0.67 1cmsA1 GLY 237 H 0.01 0.43 -0.17 -0.55 8.43 8.16 1cmsA1 GLY 237 HA2 0.05 0.04 0.34 -0.51 4.01 3.92 1cmsA1 GLY 237 HA3 0.07 0.05 0.61 -0.51 4.01 4.23 1cmsA1 ALA 238 H 0.05 0.66 0.15 -0.55 8.40 8.71 1cmsA1 ALA 238 HA 0.14 0.26 0.89 -0.75 4.34 4.87 1cmsA1 ALA 238 HB3 0.14 -0.06 -0.10 -0.04 1.41 1.35 1cmsA1 THR 239 H 0.19 0.62 0.32 -0.55 8.28 8.86 1cmsA1 THR 239 HA 0.23 0.18 1.06 -0.75 4.39 5.11 1cmsA1 THR 239 HB 0.06 0.03 -0.25 -0.04 4.32 4.11 1cmsA1 THR 239 HG23 0.06 -0.01 0.01 -0.04 1.22 1.23 1cmsA1 GLN 240 H -0.04 0.13 0.15 -0.55 8.47 8.16 1cmsA1 GLN 240 HA -0.92 0.16 0.40 -0.75 4.36 3.25 1cmsA1 GLN 240 HB2 -0.18 -0.03 0.15 -0.04 2.15 2.04 1cmsA1 GLN 240 HB3 -0.22 0.06 -0.05 -0.04 2.02 1.77 1cmsA1 GLN 240 HG2 -0.72 0.06 -0.06 -0.04 2.40 1.64 1cmsA1 GLN 240 HG3 -1.59 -0.04 -0.04 -0.04 2.39 0.68 1cmsA1 GLN 240 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.88 1cmsA1 GLN 240 HE22 -0.15 0.10 -0.01 -0.04 7.69 7.58 1cmsA1 ASN 241 H -0.30 0.84 0.40 -0.55 8.53 8.92 1cmsA1 ASN 241 HA -0.09 0.13 0.60 -0.75 4.76 4.65 1cmsA1 ASN 241 HB2 -0.09 0.45 0.06 -0.04 2.88 3.26 1cmsA1 ASN 241 HB3 -0.05 -0.63 0.09 -0.04 2.79 2.16 1cmsA1 ASN 241 HD21 -0.26 0.11 0.05 -0.04 7.03 6.89 1cmsA1 ASN 241 HD22 -0.20 -0.36 0.26 -0.04 7.74 7.39 1cmsA1 GLN 242 H -0.18 0.21 0.18 -0.55 8.47 8.14 1cmsA1 GLN 242 HA -0.06 0.21 0.52 -0.75 4.36 4.28 1cmsA1 GLN 242 HB2 -0.13 -0.01 0.15 -0.04 2.15 2.12 1cmsA1 GLN 242 HB3 -0.07 0.04 0.12 -0.04 2.02 2.07 1cmsA1 GLN 242 HG2 -0.05 0.03 -0.01 -0.04 2.40 2.33 1cmsA1 GLN 242 HG3 -0.05 0.01 0.04 -0.04 2.39 2.35 1cmsA1 GLN 242 HE21 -0.01 0.00 0.04 -0.04 6.97 6.96 1cmsA1 GLN 242 HE22 -0.02 -0.00 0.04 -0.04 7.69 7.66 1cmsA1 TYR 243 H -0.06 -0.14 -0.38 -0.55 8.29 7.16 1cmsA1 TYR 243 HA -0.02 0.26 0.82 -0.75 4.56 4.87 1cmsA1 TYR 243 HB2 -0.00 -0.13 -0.08 -0.04 3.06 2.81 1cmsA1 TYR 243 HB3 -0.00 0.06 0.05 -0.04 2.98 3.05 1cmsA1 TYR 243 HD2 0.01 0.05 -0.06 -0.04 7.15 7.11 1cmsA1 TYR 243 HE2 0.01 0.03 -0.03 -0.04 6.85 6.82 1cmsA1 GLY 244 H -0.01 0.06 -0.30 -0.55 8.43 7.63 1cmsA1 GLY 244 HA2 -0.08 0.12 0.28 -0.51 4.01 3.82 1cmsA1 GLY 244 HA3 0.00 0.17 0.63 -0.51 4.01 4.31 1cmsA1 GLU 245 H 0.02 -0.16 -0.06 -0.55 8.60 7.86 1cmsA1 GLU 245 HA 0.06 0.24 0.67 -0.75 4.29 4.51 1cmsA1 GLU 245 HB2 0.12 -0.12 0.01 -0.04 2.09 2.05 1cmsA1 GLU 245 HB3 0.10 0.07 0.00 -0.04 1.99 2.13 1cmsA1 GLU 245 HG2 0.13 0.00 -0.15 -0.04 2.34 2.28 1cmsA1 GLU 245 HG3 0.16 0.02 -0.05 -0.04 2.34 2.43 1cmsA1 PHE 246 H 0.22 0.25 0.16 -0.55 8.34 8.41 1cmsA1 PHE 246 HA 0.05 0.24 0.73 -0.75 4.62 4.89 1cmsA1 PHE 246 HB2 0.06 0.01 0.12 -0.04 3.15 3.31 1cmsA1 PHE 246 HB3 0.05 0.05 -0.16 -0.04 3.06 2.96 1cmsA1 PHE 246 HD2 0.04 0.03 -0.34 -0.04 7.28 6.97 1cmsA1 PHE 246 HE2 0.01 0.01 -0.07 -0.04 7.38 7.29 1cmsA1 PHE 246 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.21 1cmsA1 ASP 247 H 0.09 0.66 0.24 -0.55 8.40 8.84 1cmsA1 ASP 247 HA -0.17 0.26 0.94 -0.75 4.63 4.91 1cmsA1 ASP 247 HB2 0.86 0.05 0.12 -0.04 2.71 3.71 1cmsA1 ASP 247 HB3 0.32 -0.07 0.07 -0.04 2.70 2.97 1cmsA1 ILE 248 H -0.60 0.78 0.24 -0.55 8.25 8.11 1cmsA1 ILE 248 HA 0.04 0.21 0.62 -0.75 4.18 4.29 1cmsA1 ILE 248 HB -0.13 -0.09 -0.28 -0.04 1.89 1.34 1cmsA1 ILE 248 HG12 0.10 0.17 -0.30 -0.04 1.49 1.42 1cmsA1 ILE 248 HG13 0.08 -0.09 -0.53 -0.04 1.21 0.63 1cmsA1 ILE 248 HG23 0.02 0.01 -0.38 -0.04 0.93 0.54 1cmsA1 ILE 248 HD13 0.19 -0.00 -0.26 -0.04 0.88 0.78 1cmsA1 ASP 249 H 0.13 0.23 0.12 -0.55 8.40 8.33 1cmsA1 ASP 249 HA 0.53 0.03 0.58 -0.75 4.63 5.03 1cmsA1 ASP 249 HB2 0.15 0.10 0.03 -0.04 2.71 2.96 1cmsA1 ASP 249 HB3 0.24 -0.01 0.14 -0.04 2.70 3.03 1cmsA1 CYS 250 H 0.26 0.12 0.26 -0.55 8.50 8.59 1cmsA1 CYS 250 HA 0.02 0.07 0.32 -0.75 4.58 4.24 1cmsA1 CYS 250 HB2 0.11 0.03 0.00 -0.04 2.97 3.07 1cmsA1 CYS 250 HB3 0.05 -0.01 0.06 -0.04 2.97 3.03 1cmsA1 ASP 251 H 0.02 0.18 0.11 -0.55 8.40 8.16 1cmsA1 ASP 251 HA 0.01 0.03 0.40 -0.75 4.63 4.32 1cmsA1 ASP 251 HB2 0.07 0.16 0.08 -0.04 2.71 2.97 1cmsA1 ASP 251 HB3 0.04 -0.02 0.04 -0.04 2.70 2.73 1cmsA1 ASN 252 H 0.08 0.61 -0.98 -0.55 8.53 7.69 1cmsA1 ASN 252 HA 0.22 0.09 0.64 -0.75 4.76 4.96 1cmsA1 ASN 252 HB2 0.13 -0.00 0.09 -0.04 2.88 3.06 1cmsA1 ASN 252 HB3 0.12 0.12 0.04 -0.04 2.79 3.02 1cmsA1 ASN 252 HD21 0.14 0.01 0.00 -0.04 7.03 7.14 1cmsA1 ASN 252 HD22 0.13 0.09 0.01 -0.04 7.74 7.93 1cmsA1 LEU 253 H 0.01 -0.09 -0.53 -0.55 8.37 7.21 1cmsA1 LEU 253 HA -0.02 0.12 0.22 -0.75 4.35 3.92 1cmsA1 LEU 253 HB2 -0.05 -0.08 -0.02 -0.04 1.64 1.46 1cmsA1 LEU 253 HB3 -0.07 0.04 -0.10 -0.04 1.64 1.47 1cmsA1 LEU 253 HG -0.08 0.09 -0.14 -0.04 1.64 1.47 1cmsA1 LEU 253 HD13 -0.01 -0.06 -0.03 -0.04 0.93 0.78 1cmsA1 LEU 253 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1cmsA1 SER 254 H -0.23 0.18 -0.56 -0.55 8.46 7.31 1cmsA1 SER 254 HA -0.19 0.10 0.49 -0.75 4.49 4.14 1cmsA1 SER 254 HB2 -0.93 0.04 0.01 -0.04 3.95 3.03 1cmsA1 SER 254 HB3 -0.32 -0.00 0.07 -0.04 3.93 3.64 1cmsA1 TYR 255 H -0.35 0.28 -0.09 -0.55 8.29 7.58 1cmsA1 TYR 255 HA 0.02 0.07 0.56 -0.75 4.56 4.46 1cmsA1 TYR 255 HB2 0.03 0.15 0.00 -0.04 3.06 3.21 1cmsA1 TYR 255 HB3 0.03 -0.04 0.10 -0.04 2.98 3.03 1cmsA1 TYR 255 HD2 0.02 0.05 0.03 -0.04 7.15 7.22 1cmsA1 TYR 255 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 1cmsA1 MET 256 H 0.03 0.14 -0.47 -0.55 8.47 7.63 1cmsA1 MET 256 HA 0.13 0.19 0.72 -0.75 4.52 4.81 1cmsA1 MET 256 HB2 0.07 -0.04 0.04 -0.04 2.15 2.19 1cmsA1 MET 256 HB3 0.21 0.02 0.06 -0.04 2.03 2.27 1cmsA1 MET 256 HG2 0.15 0.23 0.13 -0.04 2.63 3.10 1cmsA1 MET 256 HG3 0.14 -0.04 -0.15 -0.04 2.56 2.46 1cmsA1 MET 256 HE3 0.10 -0.04 -0.11 -0.04 2.10 2.02 1cmsA1 PRO 257 HA 0.08 0.05 0.50 -0.51 4.44 4.56 1cmsA1 PRO 257 HB2 0.04 0.03 -0.09 -0.04 2.28 2.21 1cmsA1 PRO 257 HB3 0.04 0.00 0.08 -0.04 2.02 2.11 1cmsA1 PRO 257 HG2 0.04 -0.08 -0.09 -0.04 2.03 1.86 1cmsA1 PRO 257 HG3 0.01 0.30 -0.05 -0.04 2.03 2.25 1cmsA1 PRO 257 HD2 0.15 0.06 0.28 -0.04 3.68 4.12 1cmsA1 PRO 257 HD3 0.09 0.24 0.27 -0.04 3.65 4.20 1cmsA1 THR 258 H 0.09 0.14 0.16 -0.55 8.28 8.11 1cmsA1 THR 258 HA 0.23 0.17 0.82 -0.75 4.39 4.86 1cmsA1 THR 258 HB 0.07 -0.03 0.11 -0.04 4.32 4.43 1cmsA1 THR 258 HG23 0.11 -0.01 -0.26 -0.04 1.22 1.01 1cmsA1 VAL 259 H 0.30 0.58 0.21 -0.55 8.24 8.77 1cmsA1 VAL 259 HA 0.01 0.20 0.84 -0.75 4.13 4.43 1cmsA1 VAL 259 HB 0.26 -0.02 0.11 -0.04 2.12 2.42 1cmsA1 VAL 259 HG13 -0.10 -0.02 -0.17 -0.04 0.97 0.64 1cmsA1 VAL 259 HG23 -0.25 0.03 -0.17 -0.04 0.95 0.51 1cmsA1 VAL 260 H -0.02 0.78 0.27 -0.55 8.24 8.73 1cmsA1 VAL 260 HA 0.19 0.16 0.83 -0.75 4.13 4.55 1cmsA1 VAL 260 HB -0.01 -0.00 0.02 -0.04 2.12 2.09 1cmsA1 VAL 260 HG13 0.04 -0.03 -0.37 -0.04 0.97 0.57 1cmsA1 VAL 260 HG23 0.05 0.03 -0.21 -0.04 0.95 0.78 1cmsA1 PHE 261 H 0.38 0.47 0.05 -0.55 8.34 8.69 1cmsA1 PHE 261 HA -0.02 0.22 0.88 -0.75 4.62 4.95 1cmsA1 PHE 261 HB2 0.27 0.18 0.19 -0.04 3.15 3.75 1cmsA1 PHE 261 HB3 0.07 -0.04 -0.07 -0.04 3.06 2.97 1cmsA1 PHE 261 HD2 -0.00 0.09 -0.10 -0.04 7.28 7.23 1cmsA1 PHE 261 HE2 -0.21 -0.02 -0.16 -0.04 7.38 6.95 1cmsA1 PHE 261 HZ 0.14 -0.04 -0.16 -0.04 7.32 7.22 1cmsA1 GLU 262 H 0.02 0.60 0.33 -0.55 8.60 9.00 1cmsA1 GLU 262 HA 0.11 0.38 0.95 -0.75 4.29 4.98 1cmsA1 GLU 262 HB2 -0.00 0.04 -0.05 -0.04 2.09 2.03 1cmsA1 GLU 262 HB3 0.01 -0.23 0.17 -0.04 1.99 1.90 1cmsA1 GLU 262 HG2 0.03 -0.10 -0.28 -0.04 2.34 1.95 1cmsA1 GLU 262 HG3 0.00 0.07 -0.30 -0.04 2.34 2.07 1cmsA1 ILE 263 H 0.29 0.93 0.23 -0.55 8.25 9.15 1cmsA1 ILE 263 HA 0.12 0.08 1.03 -0.75 4.18 4.65 1cmsA1 ILE 263 HB 0.14 0.06 0.01 -0.04 1.89 2.05 1cmsA1 ILE 263 HG12 0.10 -0.02 -0.20 -0.04 1.49 1.33 1cmsA1 ILE 263 HG13 0.22 -0.08 -0.50 -0.04 1.21 0.81 1cmsA1 ILE 263 HG23 -0.19 0.04 -0.15 -0.04 0.93 0.59 1cmsA1 ILE 263 HD13 -0.46 0.01 -0.15 -0.04 0.88 0.25 1cmsA1 ASN 264 H 0.10 0.23 0.16 -0.55 8.53 8.47 1cmsA1 ASN 264 HA 0.09 0.04 0.35 -0.75 4.76 4.49 1cmsA1 ASN 264 HB2 0.08 0.01 0.02 -0.04 2.88 2.95 1cmsA1 ASN 264 HB3 0.42 0.13 -0.18 -0.04 2.79 3.12 1cmsA1 ASN 264 HD21 0.10 0.02 0.07 -0.04 7.03 7.17 1cmsA1 ASN 264 HD22 0.09 -0.04 0.09 -0.04 7.74 7.83 1cmsA1 GLY 265 H 0.05 0.02 -0.19 -0.55 8.43 7.77 1cmsA1 GLY 265 HA2 0.00 -0.03 0.22 -0.51 4.01 3.69 1cmsA1 GLY 265 HA3 0.00 0.09 0.36 -0.51 4.01 3.95 1cmsA1 LYS 266 H 0.02 0.50 -0.44 -0.55 8.42 7.95 1cmsA1 LYS 266 HA -0.16 0.20 0.98 -0.75 4.32 4.58 1cmsA1 LYS 266 HB2 -0.23 0.04 -0.06 -0.04 1.87 1.58 1cmsA1 LYS 266 HB3 -0.40 -0.04 0.06 -0.04 1.79 1.37 1cmsA1 LYS 266 HG2 -0.36 0.00 -0.04 -0.04 1.46 1.03 1cmsA1 LYS 266 HG3 -1.04 0.10 -0.04 -0.04 1.46 0.44 1cmsA1 LYS 266 HD2 -0.38 0.01 -0.04 -0.04 1.69 1.25 1cmsA1 LYS 266 HD3 -0.30 -0.02 0.00 -0.04 1.68 1.32 1cmsA1 LYS 266 HE2 -0.22 -0.02 -0.02 -0.04 2.99 2.69 1cmsA1 LYS 266 HE3 -0.63 -0.01 -0.01 -0.04 2.99 2.30 1cmsA1 MET 267 H -0.25 0.16 0.14 -0.55 8.47 7.98 1cmsA1 MET 267 HA -0.04 0.21 0.78 -0.75 4.52 4.71 1cmsA1 MET 267 HB2 -0.12 -0.01 0.11 -0.04 2.15 2.09 1cmsA1 MET 267 HB3 -0.10 0.03 -0.08 -0.04 2.03 1.84 1cmsA1 MET 267 HG2 -0.03 0.01 -0.10 -0.04 2.63 2.47 1cmsA1 MET 267 HG3 -0.01 -0.01 -0.16 -0.04 2.56 2.33 1cmsA1 MET 267 HE3 -0.01 -0.00 -0.28 -0.04 2.10 1.77 1cmsA1 TYR 268 H 0.19 0.89 0.37 -0.55 8.29 9.20 1cmsA1 TYR 268 HA -0.07 0.29 1.13 -0.75 4.56 5.16 1cmsA1 TYR 268 HB2 0.14 -0.11 0.16 -0.04 3.06 3.20 1cmsA1 TYR 268 HB3 -0.53 0.05 -0.02 -0.04 2.98 2.45 1cmsA1 TYR 268 HD2 -0.81 0.07 -0.11 -0.04 7.15 6.26 1cmsA1 TYR 268 HE2 -0.10 0.05 -0.16 -0.04 6.85 6.61 1cmsA1 PRO 269 HA 0.23 0.18 0.56 -0.51 4.44 4.90 1cmsA1 PRO 269 HB2 0.12 0.00 -0.21 -0.04 2.28 2.16 1cmsA1 PRO 269 HB3 0.10 -0.01 -0.05 -0.04 2.02 2.01 1cmsA1 PRO 269 HG2 0.17 0.04 0.09 -0.04 2.03 2.29 1cmsA1 PRO 269 HG3 0.06 0.03 0.01 -0.04 2.03 2.09 1cmsA1 PRO 269 HD2 0.06 0.23 0.23 -0.04 3.68 4.16 1cmsA1 PRO 269 HD3 0.02 0.06 -0.22 -0.04 3.65 3.47 1cmsA1 LEU 270 H 0.29 0.73 0.35 -0.55 8.37 9.19 1cmsA1 LEU 270 HA 0.17 0.10 0.81 -0.75 4.35 4.67 1cmsA1 LEU 270 HB2 0.46 0.07 0.17 -0.04 1.64 2.30 1cmsA1 LEU 270 HB3 0.53 -0.01 -0.01 -0.04 1.64 2.11 1cmsA1 LEU 270 HG 0.17 0.02 -0.12 -0.04 1.64 1.67 1cmsA1 LEU 270 HD13 0.08 0.02 -0.12 -0.04 0.93 0.86 1cmsA1 LEU 270 HD23 0.31 -0.02 -0.12 -0.04 0.89 1.01 1cmsA1 THR 271 H 0.07 0.14 0.14 -0.55 8.28 8.07 1cmsA1 THR 271 HA 0.10 0.22 0.70 -0.75 4.39 4.65 1cmsA1 THR 271 HB -0.04 0.08 0.15 -0.04 4.32 4.46 1cmsA1 THR 271 HG23 0.02 0.03 0.01 -0.04 1.22 1.23 1cmsA1 PRO 272 HA -1.93 0.08 0.36 -0.51 4.44 2.44 1cmsA1 PRO 272 HB2 -0.16 0.01 0.05 -0.04 2.28 2.14 1cmsA1 PRO 272 HB3 -0.12 0.02 0.06 -0.04 2.02 1.95 1cmsA1 PRO 272 HG2 -0.01 0.21 0.04 -0.04 2.03 2.23 1cmsA1 PRO 272 HG3 0.11 0.38 -0.14 -0.04 2.03 2.34 1cmsA1 PRO 272 HD2 -0.07 0.02 0.19 -0.04 3.68 3.78 1cmsA1 PRO 272 HD3 0.03 0.12 0.21 -0.04 3.65 3.97 1cmsA1 SER 273 H -0.18 0.10 -0.16 -0.55 8.46 7.68 1cmsA1 SER 273 HA -0.14 0.10 0.49 -0.75 4.49 4.19 1cmsA1 SER 273 HB2 -0.07 0.06 0.04 -0.04 3.95 3.94 1cmsA1 SER 273 HB3 -0.09 -0.02 0.07 -0.04 3.93 3.85 1cmsA1 ALA 274 H -0.13 -0.02 -0.22 -0.55 8.40 7.48 1cmsA1 ALA 274 HA -0.05 0.12 0.46 -0.75 4.34 4.11 1cmsA1 ALA 274 HB3 -0.03 0.01 0.13 -0.04 1.41 1.49 1cmsA1 TYR 275 H -0.25 0.52 -0.10 -0.55 8.29 7.91 1cmsA1 TYR 275 HA -0.05 0.10 0.50 -0.75 4.56 4.36 1cmsA1 TYR 275 HB2 -0.02 -0.16 0.07 -0.04 3.06 2.91 1cmsA1 TYR 275 HB3 0.12 -0.02 -0.03 -0.04 2.98 3.00 1cmsA1 TYR 275 HD2 0.26 -0.09 -0.32 -0.04 7.15 6.96 1cmsA1 TYR 275 HE2 0.13 0.06 -0.13 -0.04 6.85 6.86 1cmsA1 THR 276 H -0.17 0.22 -0.61 -0.55 8.28 7.17 1cmsA1 THR 276 HA 0.08 0.12 0.92 -0.75 4.39 4.76 1cmsA1 THR 276 HB -0.16 0.19 0.24 -0.04 4.32 4.55 1cmsA1 THR 276 HG23 -0.05 -0.07 -0.26 -0.04 1.22 0.80 1cmsA1 SER 277 H 0.01 0.71 0.28 -0.55 8.46 8.93 1cmsA1 SER 277 HA -0.01 0.18 0.96 -0.75 4.49 4.87 1cmsA1 SER 277 HB2 0.01 -0.02 -0.05 -0.04 3.95 3.85 1cmsA1 SER 277 HB3 0.01 0.09 -0.07 -0.04 3.93 3.92 1cmsA1 GLN 278 H -0.01 0.27 0.12 -0.55 8.47 8.30 1cmsA1 GLN 278 HA -0.00 0.41 1.06 -0.75 4.36 5.08 1cmsA1 GLN 278 HB2 -0.00 -0.00 0.15 -0.04 2.15 2.25 1cmsA1 GLN 278 HB3 0.02 -0.00 -0.05 -0.04 2.02 1.95 1cmsA1 GLN 278 HG2 -0.02 -0.09 -0.11 -0.04 2.40 2.13 1cmsA1 GLN 278 HG3 -0.03 -0.10 -0.47 -0.04 2.39 1.74 1cmsA1 GLN 278 HE21 -0.02 -0.00 0.02 -0.04 6.97 6.92 1cmsA1 GLN 278 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.65 1cmsA1 ASP 279 H 0.05 0.56 0.16 -0.55 8.40 8.63 1cmsA1 ASP 279 HA 0.03 0.10 0.78 -0.75 4.63 4.78 1cmsA1 ASP 279 HB2 0.01 -0.02 -0.18 -0.04 2.71 2.49 1cmsA1 ASP 279 HB3 0.02 -0.04 -0.06 -0.04 2.70 2.57 1cmsA1 GLN 280 H 0.03 0.18 0.10 -0.55 8.47 8.23 1cmsA1 GLN 280 HA 0.03 0.05 0.35 -0.75 4.36 4.04 1cmsA1 GLN 280 HB2 0.04 0.00 -0.16 -0.04 2.15 1.98 1cmsA1 GLN 280 HB3 0.06 -0.06 0.34 -0.04 2.02 2.32 1cmsA1 GLN 280 HG2 0.03 -0.04 0.11 -0.04 2.40 2.46 1cmsA1 GLN 280 HG3 0.03 0.03 0.08 -0.04 2.39 2.49 1cmsA1 GLN 280 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 1cmsA1 GLN 280 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 1cmsA1 GLY 281 H 0.07 0.10 0.27 -0.55 8.43 8.31 1cmsA1 GLY 281 HA2 0.06 0.11 0.48 -0.51 4.01 4.15 1cmsA1 GLY 281 HA3 0.04 -0.01 0.31 -0.51 4.01 3.84 1cmsA1 PHE 282 H 0.20 0.26 0.07 -0.55 8.34 8.32 1cmsA1 PHE 282 HA 0.02 0.00 1.46 -0.75 4.62 5.35 1cmsA1 PHE 282 HB2 0.02 -0.07 0.00 -0.04 3.15 3.07 1cmsA1 PHE 282 HB3 0.04 0.03 -0.06 -0.04 3.06 3.02 1cmsA1 PHE 282 HD2 0.02 -0.04 0.23 -0.04 7.28 7.45 1cmsA1 PHE 282 HE2 0.02 -0.12 0.11 -0.04 7.38 7.35 1cmsA1 PHE 282 HZ 0.03 -0.06 -0.31 -0.04 7.32 6.94 1cmsA1 CYS 283 H -1.68 0.22 0.30 -0.55 8.50 6.79 1cmsA1 CYS 283 HA -0.16 0.29 1.03 -0.75 4.58 4.98 1cmsA1 CYS 283 HB2 -0.37 0.38 0.16 -0.04 2.97 3.11 1cmsA1 CYS 283 HB3 -0.19 -0.01 -0.09 -0.04 2.97 2.64 1cmsA1 THR 284 H -0.11 0.77 0.35 -0.55 8.28 8.75 1cmsA1 THR 284 HA -0.08 0.21 0.94 -0.75 4.39 4.71 1cmsA1 THR 284 HB -0.00 0.09 0.05 -0.04 4.32 4.42 1cmsA1 THR 284 HG23 0.06 0.00 -0.15 -0.04 1.22 1.08 1cmsA1 SER 285 H 0.12 0.57 0.32 -0.55 8.46 8.92 1cmsA1 SER 285 HA 0.21 0.18 0.78 -0.75 4.49 4.90 1cmsA1 SER 285 HB2 0.18 0.04 -0.01 -0.04 3.95 4.11 1cmsA1 SER 285 HB3 0.21 0.01 0.20 -0.04 3.93 4.31 1cmsA1 GLY 286 H 0.17 0.84 0.41 -0.55 8.43 9.30 1cmsA1 GLY 286 HA2 0.01 0.03 0.47 -0.51 4.01 4.01 1cmsA1 GLY 286 HA3 -0.07 0.09 0.40 -0.51 4.01 3.93 1cmsA1 PHE 287 H 0.20 0.02 -0.48 -0.55 8.34 7.52 1cmsA1 PHE 287 HA 0.06 0.17 0.72 -0.75 4.62 4.82 1cmsA1 PHE 287 HB2 -0.08 -0.01 -0.02 -0.04 3.15 3.00 1cmsA1 PHE 287 HB3 -0.04 -0.04 -0.04 -0.04 3.06 2.90 1cmsA1 PHE 287 HD2 0.09 -0.02 -0.08 -0.04 7.28 7.22 1cmsA1 PHE 287 HE2 -0.24 0.01 -0.12 -0.04 7.38 6.99 1cmsA1 PHE 287 HZ 0.05 0.03 -0.10 -0.04 7.32 7.26 1cmsA1 GLN 288 H 0.08 0.52 0.33 -0.55 8.47 8.85 1cmsA1 GLN 288 HA 0.05 0.08 0.71 -0.75 4.36 4.44 1cmsA1 GLN 288 HB2 0.03 0.07 -0.22 -0.04 2.15 1.99 1cmsA1 GLN 288 HB3 -0.01 -0.03 -0.00 -0.04 2.02 1.94 1cmsA1 GLN 288 HG2 -0.01 0.08 -0.08 -0.04 2.40 2.35 1cmsA1 GLN 288 HG3 0.05 -0.02 0.12 -0.04 2.39 2.50 1cmsA1 GLN 288 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 1cmsA1 GLN 288 HE22 -0.01 -0.03 -0.09 -0.04 7.69 7.51 1cmsA1 SER 289 H -0.00 0.18 0.13 -0.55 8.46 8.22 1cmsA1 SER 289 HA -0.16 0.26 0.69 -0.75 4.49 4.52 1cmsA1 SER 289 HB2 -0.10 -0.10 -0.01 -0.04 3.95 3.69 1cmsA1 SER 289 HB3 -0.08 0.02 0.00 -0.04 3.93 3.83 1cmsA1 GLU 290 H -0.16 0.50 0.29 -0.55 8.60 8.68 1cmsA1 GLU 290 HA -0.09 0.19 0.85 -0.75 4.29 4.49 1cmsA1 GLU 290 HB2 -0.16 0.02 -0.17 -0.04 2.09 1.74 1cmsA1 GLU 290 HB3 -0.09 0.00 -0.30 -0.04 1.99 1.55 1cmsA1 GLU 290 HG2 -0.08 0.02 -0.06 -0.04 2.34 2.18 1cmsA1 GLU 290 HG3 -0.10 0.04 -0.18 -0.04 2.34 2.06 1cmsA1 ASN 291 H -0.08 0.26 0.08 -0.55 8.53 8.24 1cmsA1 ASN 291 HA -0.21 -0.06 0.52 -0.75 4.76 4.27 1cmsA1 ASN 291 HB2 -0.06 0.06 0.17 -0.04 2.88 3.01 1cmsA1 ASN 291 HB3 -0.08 0.06 0.09 -0.04 2.79 2.82 1cmsA1 ASN 291 HD21 -0.06 0.08 -0.03 -0.04 7.03 6.98 1cmsA1 ASN 291 HD22 -0.06 0.02 0.06 -0.04 7.74 7.72 1cmsA1 HIS 292 H -0.11 0.19 0.62 -0.55 8.41 8.56 1cmsA1 HIS 292 HA -0.06 -0.02 0.75 -0.75 4.63 4.55 1cmsA1 HIS 292 HB2 -0.02 0.05 -0.08 -0.04 3.26 3.16 1cmsA1 HIS 292 HB3 -0.02 0.08 -0.06 -0.04 3.20 3.15 1cmsA1 HIS 292 HD2 -0.01 0.07 -0.00 -0.04 6.97 6.98 1cmsA1 HIS 292 HE1 -0.03 -0.04 0.03 -0.04 7.75 7.67 1cmsA1 SER 293 H 0.05 0.24 0.17 -0.55 8.46 8.37 1cmsA1 SER 293 HA 0.01 0.17 0.99 -0.75 4.49 4.91 1cmsA1 SER 293 HB2 -0.01 0.07 0.26 -0.04 3.95 4.23 1cmsA1 SER 293 HB3 -0.06 0.01 0.05 -0.04 3.93 3.89 1cmsA1 GLN 294 H -0.03 0.06 -0.17 -0.55 8.47 7.78 1cmsA1 GLN 294 HA 0.01 0.35 1.02 -0.75 4.36 5.00 1cmsA1 GLN 294 HB2 -0.07 0.19 0.04 -0.04 2.15 2.27 1cmsA1 GLN 294 HB3 -0.03 -0.20 0.23 -0.04 2.02 1.97 1cmsA1 GLN 294 HG2 -0.04 0.07 -0.05 -0.04 2.40 2.34 1cmsA1 GLN 294 HG3 -0.01 0.06 -0.11 -0.04 2.39 2.28 1cmsA1 GLN 294 HE21 -0.04 -0.00 -0.77 -0.04 6.97 6.12 1cmsA1 GLN 294 HE22 -0.06 0.04 -0.23 -0.04 7.69 7.40 1cmsA1 LYS 295 H -0.02 0.12 0.13 -0.55 8.42 8.10 1cmsA1 LYS 295 HA 0.14 0.21 0.76 -0.75 4.32 4.67 1cmsA1 LYS 295 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 1cmsA1 LYS 295 HB3 -0.05 -0.04 0.02 -0.04 1.79 1.68 1cmsA1 LYS 295 HG2 -0.08 0.03 -0.31 -0.04 1.46 1.06 1cmsA1 LYS 295 HG3 0.00 0.11 -0.42 -0.04 1.46 1.11 1cmsA1 LYS 295 HD2 -0.05 -0.02 -0.17 -0.04 1.69 1.41 1cmsA1 LYS 295 HD3 -0.01 -0.00 -0.08 -0.04 1.68 1.55 1cmsA1 LYS 295 HE2 -0.08 -0.02 -0.08 -0.04 2.99 2.78 1cmsA1 LYS 295 HE3 -0.20 -0.01 -0.14 -0.04 2.99 2.60 1cmsA1 TRP 296 H 0.42 0.57 0.40 -0.55 7.97 8.81 1cmsA1 TRP 296 HA -0.02 0.26 0.81 -0.75 4.62 4.93 1cmsA1 TRP 296 HB2 -0.02 0.02 0.17 -0.04 3.23 3.35 1cmsA1 TRP 296 HB3 0.02 -0.00 -0.05 -0.04 3.23 3.15 1cmsA1 TRP 296 HD1 0.01 0.12 0.10 -0.04 7.22 7.41 1cmsA1 TRP 296 HE1 0.02 -0.04 0.00 -0.04 10.20 10.14 1cmsA1 TRP 296 HE3 0.21 0.05 -0.20 -0.04 7.59 7.62 1cmsA1 TRP 296 HZ2 -0.01 -0.11 -0.08 -0.04 7.44 7.20 1cmsA1 TRP 296 HZ3 0.44 0.03 -0.21 -0.04 7.13 7.35 1cmsA1 TRP 296 HH2 0.04 0.02 -0.20 -0.04 7.19 7.01 1cmsA1 ILE 297 H 0.06 0.97 0.46 -0.55 8.25 9.18 1cmsA1 ILE 297 HA -0.04 0.16 1.11 -0.75 4.18 4.65 1cmsA1 ILE 297 HB -0.03 -0.08 0.15 -0.04 1.89 1.89 1cmsA1 ILE 297 HG12 -0.11 0.01 -0.18 -0.04 1.49 1.16 1cmsA1 ILE 297 HG13 -0.08 0.04 -0.40 -0.04 1.21 0.74 1cmsA1 ILE 297 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.67 1cmsA1 ILE 297 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 1cmsA1 LEU 298 H -0.09 0.78 0.30 -0.55 8.37 8.82 1cmsA1 LEU 298 HA -0.08 0.06 0.80 -0.75 4.35 4.37 1cmsA1 LEU 298 HB2 -0.29 0.01 0.29 -0.04 1.64 1.60 1cmsA1 LEU 298 HB3 -0.60 0.02 0.08 -0.04 1.64 1.10 1cmsA1 LEU 298 HG -0.25 -0.02 -0.10 -0.04 1.64 1.23 1cmsA1 LEU 298 HD13 -0.86 0.01 -0.12 -0.04 0.93 -0.09 1cmsA1 LEU 298 HD23 -0.40 0.01 -0.18 -0.04 0.89 0.28 1cmsA1 GLY 299 H 0.01 0.35 0.10 -0.55 8.43 8.33 1cmsA1 GLY 299 HA2 0.03 0.26 0.48 -0.51 4.01 4.27 1cmsA1 GLY 299 HA3 0.02 0.15 0.11 -0.51 4.01 3.78 1cmsA1 ASP 300 H 0.03 0.73 0.37 -0.55 8.40 8.98 1cmsA1 ASP 300 HA -0.08 -0.08 0.42 -0.75 4.63 4.14 1cmsA1 ASP 300 HB2 0.07 0.23 0.22 -0.04 2.71 3.19 1cmsA1 ASP 300 HB3 -0.08 -0.10 0.01 -0.04 2.70 2.49 1cmsA1 VAL 301 H 0.02 0.36 -0.15 -0.55 8.24 7.92 1cmsA1 VAL 301 HA 0.00 0.13 0.36 -0.75 4.13 3.87 1cmsA1 VAL 301 HB -0.02 -0.14 0.00 -0.04 2.12 1.92 1cmsA1 VAL 301 HG13 -0.06 0.03 -0.14 -0.04 0.97 0.76 1cmsA1 VAL 301 HG23 -0.02 0.12 0.15 -0.04 0.95 1.16 1cmsA1 PHE 302 H 0.14 0.18 -0.40 -0.55 8.34 7.70 1cmsA1 PHE 302 HA 0.02 0.09 0.36 -0.75 4.62 4.34 1cmsA1 PHE 302 HB2 -0.13 -0.09 -0.02 -0.04 3.15 2.87 1cmsA1 PHE 302 HB3 -0.07 0.12 -0.05 -0.04 3.06 3.01 1cmsA1 PHE 302 HD2 -0.21 0.02 -0.21 -0.04 7.28 6.83 1cmsA1 PHE 302 HE2 -0.37 0.03 -0.09 -0.04 7.38 6.91 1cmsA1 PHE 302 HZ -0.77 -0.01 -0.10 -0.04 7.32 6.40 1cmsA1 ILE 303 H 0.14 0.38 -0.05 -0.55 8.25 8.17 1cmsA1 ILE 303 HA 0.07 0.17 0.53 -0.75 4.18 4.20 1cmsA1 ILE 303 HB -0.05 0.01 0.00 -0.04 1.89 1.81 1cmsA1 ILE 303 HG12 0.09 0.01 0.02 -0.04 1.49 1.57 1cmsA1 ILE 303 HG13 0.20 0.00 -0.03 -0.04 1.21 1.34 1cmsA1 ILE 303 HG23 -0.09 -0.00 -0.03 -0.04 0.93 0.77 1cmsA1 ILE 303 HD13 0.07 -0.04 -0.16 -0.04 0.88 0.71 1cmsA1 ARG 304 H -0.08 0.62 -0.31 -0.55 8.46 8.14 1cmsA1 ARG 304 HA -0.20 0.06 0.44 -0.75 4.34 3.90 1cmsA1 ARG 304 HB2 -0.07 0.22 0.07 -0.04 1.90 2.08 1cmsA1 ARG 304 HB3 -0.10 -0.04 -0.06 -0.04 1.80 1.57 1cmsA1 ARG 304 HG2 -0.08 -0.08 -0.19 -0.04 1.67 1.28 1cmsA1 ARG 304 HG3 -0.08 -0.09 -0.14 -0.04 1.67 1.33 1cmsA1 ARG 304 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 1cmsA1 ARG 304 HD3 0.07 -0.06 -0.05 -0.04 3.22 3.14 1cmsA1 GLU 305 H -0.20 0.33 -0.31 -0.55 8.60 7.87 1cmsA1 GLU 305 HA -0.32 0.08 0.75 -0.75 4.29 4.05 1cmsA1 GLU 305 HB2 -0.45 0.18 0.12 -0.04 2.09 1.90 1cmsA1 GLU 305 HB3 -0.82 -0.04 0.10 -0.04 1.99 1.19 1cmsA1 GLU 305 HG2 -0.15 0.12 0.08 -0.04 2.34 2.36 1cmsA1 GLU 305 HG3 -0.11 -0.07 0.11 -0.04 2.34 2.24 1cmsA1 TYR 306 H -0.17 0.26 -0.01 -0.55 8.29 7.82 1cmsA1 TYR 306 HA -0.02 0.14 1.23 -0.75 4.56 5.15 1cmsA1 TYR 306 HB2 -0.28 -0.06 0.05 -0.04 3.06 2.73 1cmsA1 TYR 306 HB3 -0.08 -0.02 -0.00 -0.04 2.98 2.84 1cmsA1 TYR 306 HD2 -0.52 0.14 -0.19 -0.04 7.15 6.54 1cmsA1 TYR 306 HE2 -0.15 0.01 -0.08 -0.04 6.85 6.59 1cmsA1 TYR 307 H 0.19 0.14 0.03 -0.55 8.29 8.10 1cmsA1 TYR 307 HA 0.01 0.12 0.59 -0.75 4.56 4.53 1cmsA1 TYR 307 HB2 0.21 0.10 0.02 -0.04 3.06 3.35 1cmsA1 TYR 307 HB3 0.02 -0.10 -0.06 -0.04 2.98 2.80 1cmsA1 TYR 307 HD2 -0.00 -0.04 -0.19 -0.04 7.15 6.88 1cmsA1 TYR 307 HE2 0.04 -0.06 -0.19 -0.04 6.85 6.60 1cmsA1 SER 308 H -0.33 0.39 0.44 -0.55 8.46 8.41 1cmsA1 SER 308 HA -0.38 0.30 0.99 -0.75 4.49 4.65 1cmsA1 SER 308 HB2 -0.23 -0.09 0.26 -0.04 3.95 3.85 1cmsA1 SER 308 HB3 -0.75 -0.07 0.02 -0.04 3.93 3.09 1cmsA1 VAL 309 H -0.60 0.72 0.44 -0.55 8.24 8.25 1cmsA1 VAL 309 HA -0.41 0.19 1.15 -0.75 4.13 4.31 1cmsA1 VAL 309 HB -0.41 -0.07 0.07 -0.04 2.12 1.67 1cmsA1 VAL 309 HG13 0.17 -0.00 -0.22 -0.04 0.97 0.87 1cmsA1 VAL 309 HG23 -0.28 0.02 -0.27 -0.04 0.95 0.38 1cmsA1 PHE 310 H -0.43 0.98 0.42 -0.55 8.34 8.75 1cmsA1 PHE 310 HA -0.88 0.16 0.91 -0.75 4.62 4.06 1cmsA1 PHE 310 HB2 -2.83 -0.05 0.24 -0.04 3.15 0.47 1cmsA1 PHE 310 HB3 -2.76 0.03 0.08 -0.04 3.06 0.37 1cmsA1 PHE 310 HD2 -1.67 0.06 -0.04 -0.04 7.28 5.59 1cmsA1 PHE 310 HE2 -0.34 0.03 -0.02 -0.04 7.38 7.01 1cmsA1 PHE 310 HZ -0.20 -0.05 -0.08 -0.04 7.32 6.95 1cmsA1 ASP 311 H 0.11 0.67 0.23 -0.55 8.40 8.86 1cmsA1 ASP 311 HA 0.16 0.15 1.04 -0.75 4.63 5.22 1cmsA1 ASP 311 HB2 0.13 0.02 -0.14 -0.04 2.71 2.68 1cmsA1 ASP 311 HB3 0.12 0.15 0.11 -0.04 2.70 3.04 1cmsA1 ARG 312 H 0.35 0.52 0.34 -0.55 8.46 9.12 1cmsA1 ARG 312 HA 0.28 0.05 0.51 -0.75 4.34 4.42 1cmsA1 ARG 312 HB2 0.41 0.09 0.07 -0.04 1.90 2.43 1cmsA1 ARG 312 HB3 0.19 0.01 0.04 -0.04 1.80 2.00 1cmsA1 ARG 312 HG2 0.67 -0.03 -0.11 -0.04 1.67 2.15 1cmsA1 ARG 312 HG3 0.58 -0.01 -0.09 -0.04 1.67 2.10 1cmsA1 ARG 312 HD2 -0.32 0.00 0.00 -0.04 3.22 2.86 1cmsA1 ARG 312 HD3 -0.58 0.00 -0.12 -0.04 3.22 2.48 1cmsA1 ALA 313 H 0.16 0.23 0.00 -0.55 8.40 8.25 1cmsA1 ALA 313 HA 0.08 0.16 0.59 -0.75 4.34 4.42 1cmsA1 ALA 313 HB3 0.06 -0.01 0.09 -0.04 1.41 1.51 1cmsA1 ASN 314 H 0.04 -0.01 -0.20 -0.55 8.53 7.82 1cmsA1 ASN 314 HA 0.00 0.24 0.73 -0.75 4.76 4.98 1cmsA1 ASN 314 HB2 -0.17 -0.06 -0.06 -0.04 2.88 2.55 1cmsA1 ASN 314 HB3 -0.11 0.04 0.02 -0.04 2.79 2.69 1cmsA1 ASN 314 HD21 -0.05 -0.01 -0.14 -0.04 7.03 6.80 1cmsA1 ASN 314 HD22 -0.05 0.08 -0.08 -0.04 7.74 7.65 1cmsA1 ASN 315 H 0.17 0.13 -0.25 -0.55 8.53 8.03 1cmsA1 ASN 315 HA 0.28 -0.02 0.34 -0.75 4.76 4.61 1cmsA1 ASN 315 HB2 0.06 0.21 -0.23 -0.04 2.88 2.88 1cmsA1 ASN 315 HB3 0.07 -0.07 0.19 -0.04 2.79 2.94 1cmsA1 ASN 315 HD21 0.08 0.01 -0.05 -0.04 7.03 7.03 1cmsA1 ASN 315 HD22 0.04 0.01 -0.12 -0.04 7.74 7.63 1cmsA1 LEU 316 H 0.28 0.32 0.11 -0.55 8.37 8.53 1cmsA1 LEU 316 HA 0.17 0.16 0.76 -0.75 4.35 4.69 1cmsA1 LEU 316 HB2 -0.04 -0.09 -0.36 -0.04 1.64 1.11 1cmsA1 LEU 316 HB3 0.05 -0.06 -0.21 -0.04 1.64 1.38 1cmsA1 LEU 316 HG 0.15 0.00 -0.21 -0.04 1.64 1.54 1cmsA1 LEU 316 HD13 0.02 0.04 -0.15 -0.04 0.93 0.80 1cmsA1 LEU 316 HD23 -0.49 -0.01 -0.14 -0.04 0.89 0.21 1cmsA1 VAL 317 H 0.13 0.86 0.32 -0.55 8.24 9.00 1cmsA1 VAL 317 HA -0.08 0.25 1.02 -0.75 4.13 4.56 1cmsA1 VAL 317 HB -0.32 -0.00 0.05 -0.04 2.12 1.81 1cmsA1 VAL 317 HG13 -0.47 0.03 -0.07 -0.04 0.97 0.41 1cmsA1 VAL 317 HG23 0.26 -0.01 -0.08 -0.04 0.95 1.08 1cmsA1 GLY 318 H -0.40 0.51 0.37 -0.55 8.43 8.37 1cmsA1 GLY 318 HA2 -0.82 0.44 1.11 -0.51 4.01 4.22 1cmsA1 GLY 318 HA3 -1.40 -0.09 0.24 -0.51 4.01 2.25 1cmsA1 LEU 319 H -0.46 0.81 0.41 -0.55 8.37 8.59 1cmsA1 LEU 319 HA -0.23 0.38 1.01 -0.75 4.35 4.75 1cmsA1 LEU 319 HB2 -0.19 -0.03 0.05 -0.04 1.64 1.42 1cmsA1 LEU 319 HB3 -0.14 0.07 0.01 -0.04 1.64 1.54 1cmsA1 LEU 319 HG -0.43 -0.11 -0.46 -0.04 1.64 0.59 1cmsA1 LEU 319 HD13 -0.59 -0.01 -0.14 -0.04 0.93 0.16 1cmsA1 LEU 319 HD23 -0.16 0.03 -0.01 -0.04 0.89 0.70 1cmsA1 ALA 320 H 0.01 0.72 0.23 -0.55 8.40 8.81 1cmsA1 ALA 320 HA 0.03 0.20 0.66 -0.75 4.34 4.49 1cmsA1 ALA 320 HB3 -0.28 0.01 -0.11 -0.04 1.41 0.99 1cmsA1 LYS 321 H 0.15 0.33 0.21 -0.55 8.42 8.55 1cmsA1 LYS 321 HA -0.05 0.20 0.80 -0.75 4.32 4.51 1cmsA1 LYS 321 HB2 0.13 -0.02 0.17 -0.04 1.87 2.11 1cmsA1 LYS 321 HB3 0.07 -0.06 0.22 -0.04 1.79 1.98 1cmsA1 LYS 321 HG2 -0.00 -0.09 0.06 -0.04 1.46 1.39 1cmsA1 LYS 321 HG3 -0.04 0.05 -0.03 -0.04 1.46 1.41 1cmsA1 LYS 321 HD2 -0.40 0.25 0.37 -0.04 1.69 1.86 1cmsA1 LYS 321 HD3 -0.13 -0.07 0.13 -0.04 1.68 1.56 1cmsA1 LYS 321 HE2 -0.16 -0.09 0.10 -0.04 2.99 2.79 1cmsA1 LYS 321 HE3 -0.11 -0.08 0.08 -0.04 2.99 2.84 1cmsA1 ALA 322 H -0.21 0.75 0.40 -0.55 8.40 8.79 1cmsA1 ALA 322 HA 0.20 0.08 0.58 -0.75 4.34 4.44 1cmsA1 ALA 322 HB3 0.05 -0.02 -0.01 -0.04 1.41 1.39 1cmsA1 ILE 323 H 0.15 0.37 0.06 -0.55 8.25 8.27 1cmsA1 ILE 323 HA 0.01 0.13 0.33 -0.75 4.18 3.89 1cmsA1 ILE 323 HB -0.04 0.05 -0.07 -0.04 1.89 1.79 1cmsA1 ILE 323 HG12 -0.05 -0.03 -0.18 -0.04 1.49 1.19 1cmsA1 ILE 323 HG13 -0.04 -0.07 -0.48 -0.04 1.21 0.58 1cmsA1 ILE 323 HG23 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1cmsA1 ILE 323 HD13 -0.16 0.03 -0.29 -0.04 0.88 0.42