============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 11 0.840 57.827 32.915 32.053 -99.200 -91.000 TYR 16 0.840 50.285 35.590 25.308 -99.200 -91.000 PHE 17 1.000 53.063 28.944 29.040 -99.200 -91.000 TYR 21 0.840 44.960 16.521 28.599 -99.200 -91.000 PHE 29 1.000 53.430 15.522 26.939 -99.200 -91.000 PHE 33 1.000 47.679 25.401 21.685 -99.200 -91.000 PHE 40 1.000 51.695 17.575 18.861 -99.200 -91.000 TRP 41 1.040 58.687 20.175 18.594 -99.200 -91.000 TRP6 41 1.020 59.769 20.708 20.612 -99.200 -91.000 TYR 46 0.840 62.838 6.307 23.610 -99.200 -91.000 HIS 55 0.900 60.504 22.265 29.936 -99.200 -91.000 PHE 58 1.000 53.916 10.010 24.375 -99.200 -91.000 PHE 66 1.000 55.283 5.869 20.077 -99.200 -91.000 HIS 76 0.900 67.494 25.128 13.684 -99.200 -91.000 TYR 77 0.840 60.975 29.036 21.088 -99.200 -91.000 TYR 88 0.840 51.385 7.698 12.072 -99.200 -91.000 PHE 114 1.000 64.108 24.129 22.574 -99.200 -91.000 TYR 116 0.840 66.989 27.885 32.910 -99.200 -91.000 PHE 119 1.000 57.981 26.787 24.484 -99.200 -91.000 TYR 127 0.840 48.221 28.368 4.654 -99.200 -91.000 TYR 134 0.840 59.061 10.709 5.537 -99.200 -91.000 PHE 139 1.000 42.395 24.183 12.220 -99.200 -91.000 HIS 146 0.900 35.104 16.038 6.787 -99.200 -91.000 PHE 153 1.000 44.532 28.818 13.604 -99.200 -91.000 TYR 156 0.840 40.985 38.323 24.503 -99.200 -91.000 TYR 175 0.840 37.077 35.947 23.982 -99.200 -91.000 TYR 176 0.840 34.921 40.570 16.757 -99.200 -91.000 HIS 181 0.900 38.116 45.863 10.174 -99.200 -91.000 TRP 182 1.040 36.607 38.389 7.076 -99.200 -91.000 TRP6 182 1.020 37.398 36.589 8.340 -99.200 -91.000 TYR 190 0.840 56.968 31.658 7.803 -99.200 -91.000 TRP 191 1.040 48.410 31.135 9.247 -99.200 -91.000 TRP6 191 1.020 46.273 31.040 8.303 -99.200 -91.000 PHE 193 1.000 48.755 40.206 7.401 -99.200 -91.000 TYR 243 0.840 71.508 42.078 30.341 -99.200 -91.000 PHE 246 1.000 67.293 50.075 20.226 -99.200 -91.000 TYR 255 0.840 54.847 63.809 28.140 -99.200 -91.000 PHE 261 1.000 52.502 48.110 12.354 -99.200 -91.000 TYR 268 0.840 43.917 46.612 11.187 -99.200 -91.000 TYR 275 0.840 54.947 52.048 20.970 -99.200 -91.000 PHE 282 1.000 63.504 45.760 31.612 -99.200 -91.000 PHE 287 1.000 57.417 49.114 17.224 -99.200 -91.000 TRP 293 1.040 57.836 45.249 8.341 -99.200 -91.000 TRP6 293 1.020 57.917 46.690 10.198 -99.200 -91.000 PHE 299 1.000 48.524 43.943 14.365 -99.200 -91.000 TYR 303 0.840 44.633 45.960 16.267 -99.200 -91.000 TYR 304 0.840 38.814 37.122 18.122 -99.200 -91.000 PHE 307 1.000 45.786 33.299 12.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4cmsA1 GLY -2 HA2 0.05 0.04 -0.54 -0.51 4.01 3.06 4cmsA1 GLY -2 HA3 0.04 -0.09 0.07 -0.51 4.01 3.52 4cmsA1 GLU -1 H 0.05 0.11 -0.24 -0.55 8.60 7.97 4cmsA1 GLU -1 HA 0.04 0.20 1.04 -0.75 4.29 4.82 4cmsA1 GLU -1 HB2 0.04 0.35 0.08 -0.04 2.09 2.52 4cmsA1 GLU -1 HB3 0.05 -0.14 0.03 -0.04 1.99 1.88 4cmsA1 GLU -1 HG2 0.03 -0.05 0.04 -0.04 2.34 2.32 4cmsA1 GLU -1 HG3 0.03 0.12 -0.40 -0.04 2.34 2.05 4cmsA1 VAL 1 H 0.05 0.22 0.17 -0.55 8.24 8.12 4cmsA1 VAL 1 HA 0.08 0.32 1.01 -0.75 4.13 4.78 4cmsA1 VAL 1 HB 0.08 0.26 0.29 -0.04 2.12 2.71 4cmsA1 VAL 1 HG13 0.06 0.01 -0.22 -0.04 0.97 0.78 4cmsA1 VAL 1 HG23 0.06 -0.02 -0.15 -0.04 0.95 0.80 4cmsA1 ALA 2 H 0.08 0.34 0.28 -0.55 8.40 8.55 4cmsA1 ALA 2 HA 0.05 0.12 1.07 -0.75 4.34 4.83 4cmsA1 ALA 2 HB3 0.06 -0.01 0.03 -0.04 1.41 1.45 4cmsA1 SER 3 H 0.05 0.17 0.19 -0.55 8.46 8.32 4cmsA1 SER 3 HA 0.04 0.27 1.10 -0.75 4.49 5.14 4cmsA1 SER 3 HB2 0.05 -0.04 0.19 -0.04 3.95 4.11 4cmsA1 SER 3 HB3 0.06 0.02 -0.03 -0.04 3.93 3.94 4cmsA1 VAL 4 H -0.06 0.98 0.29 -0.55 8.24 8.90 4cmsA1 VAL 4 HA 0.01 0.25 1.05 -0.75 4.13 4.69 4cmsA1 VAL 4 HB -0.33 -0.07 0.17 -0.04 2.12 1.85 4cmsA1 VAL 4 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.81 4cmsA1 VAL 4 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.70 4cmsA1 PRO 5 HA 0.03 0.17 0.65 -0.51 4.44 4.79 4cmsA1 PRO 5 HB2 0.06 0.00 0.08 -0.04 2.28 2.39 4cmsA1 PRO 5 HB3 0.06 0.08 0.12 -0.04 2.02 2.23 4cmsA1 PRO 5 HG2 0.07 0.01 0.12 -0.04 2.03 2.19 4cmsA1 PRO 5 HG3 0.06 0.03 0.08 -0.04 2.03 2.16 4cmsA1 PRO 5 HD2 0.06 0.08 0.28 -0.04 3.68 4.05 4cmsA1 PRO 5 HD3 0.04 0.33 -0.05 -0.04 3.65 3.93 4cmsA1 LEU 6 H 0.02 0.52 -0.04 -0.55 8.37 8.31 4cmsA1 LEU 6 HA 0.07 0.30 0.85 -0.75 4.35 4.82 4cmsA1 LEU 6 HB2 0.04 -0.15 -0.14 -0.04 1.64 1.36 4cmsA1 LEU 6 HB3 0.10 -0.04 -0.10 -0.04 1.64 1.56 4cmsA1 LEU 6 HG -0.07 0.04 -0.18 -0.04 1.64 1.38 4cmsA1 LEU 6 HD13 -0.10 -0.02 -0.21 -0.04 0.93 0.56 4cmsA1 LEU 6 HD23 -0.04 0.02 -0.34 -0.04 0.89 0.49 4cmsA1 THR 7 H -0.04 0.65 0.37 -0.55 8.28 8.71 4cmsA1 THR 7 HA -0.06 0.20 0.88 -0.75 4.39 4.65 4cmsA1 THR 7 HB 0.01 -0.02 0.07 -0.04 4.32 4.33 4cmsA1 THR 7 HG23 0.00 -0.02 -0.13 -0.04 1.22 1.03 4cmsA1 ASN 8 H -0.19 0.24 0.12 -0.55 8.53 8.15 4cmsA1 ASN 8 HA -0.77 0.57 2.28 -0.75 4.76 6.10 4cmsA1 ASN 8 HB2 -1.07 -0.11 -0.04 -0.04 2.88 1.63 4cmsA1 ASN 8 HB3 -1.25 0.02 -0.16 -0.04 2.79 1.35 4cmsA1 ASN 8 HD21 -0.10 0.08 0.06 -0.04 7.03 7.02 4cmsA1 ASN 8 HD22 -0.16 -0.02 0.09 -0.04 7.74 7.61 4cmsA1 TYR 9 H -0.50 0.53 0.24 -0.55 8.29 8.01 4cmsA1 TYR 9 HA 0.05 0.23 1.03 -0.75 4.56 5.11 4cmsA1 TYR 9 HB2 0.74 0.04 0.13 -0.04 3.06 3.93 4cmsA1 TYR 9 HB3 0.39 -0.09 0.27 -0.04 2.98 3.51 4cmsA1 TYR 9 HD2 0.15 -0.03 0.07 -0.04 7.15 7.29 4cmsA1 TYR 9 HE2 0.07 -0.00 -0.01 -0.04 6.85 6.87 4cmsA1 LEU 10 H -0.26 0.60 -0.27 -0.55 8.37 7.89 4cmsA1 LEU 10 HA -0.23 0.12 0.28 -0.75 4.35 3.77 4cmsA1 LEU 10 HB2 -0.73 0.01 -0.31 -0.04 1.64 0.57 4cmsA1 LEU 10 HB3 -0.25 0.02 0.18 -0.04 1.64 1.54 4cmsA1 LEU 10 HG -0.25 0.02 0.06 -0.04 1.64 1.44 4cmsA1 LEU 10 HD13 -0.18 -0.00 0.00 -0.04 0.93 0.71 4cmsA1 LEU 10 HD23 -0.11 0.01 0.06 -0.04 0.89 0.81 4cmsA1 ASP 11 H -0.42 0.06 -0.29 -0.55 8.40 7.21 4cmsA1 ASP 11 HA -0.04 0.03 0.22 -0.75 4.63 4.09 4cmsA1 ASP 11 HB2 -0.09 1.37 0.48 -0.04 2.71 4.43 4cmsA1 ASP 11 HB3 -0.02 -0.08 0.10 -0.04 2.70 2.65 4cmsA1 SER 12 H -0.13 0.12 -0.40 -0.55 8.46 7.50 4cmsA1 SER 12 HA 0.10 0.11 0.69 -0.75 4.49 4.63 4cmsA1 SER 12 HB2 0.13 0.12 0.02 -0.04 3.95 4.19 4cmsA1 SER 12 HB3 0.13 -0.07 0.03 -0.04 3.93 3.98 4cmsA1 GLN 13 H -0.05 0.12 -0.02 -0.55 8.47 7.97 4cmsA1 GLN 13 HA 0.29 0.24 0.84 -0.75 4.36 4.98 4cmsA1 GLN 13 HB2 0.60 -0.13 0.19 -0.04 2.15 2.77 4cmsA1 GLN 13 HB3 0.76 0.01 -0.00 -0.04 2.02 2.75 4cmsA1 GLN 13 HG2 0.48 0.12 -0.17 -0.04 2.40 2.79 4cmsA1 GLN 13 HG3 0.47 0.08 -0.09 -0.04 2.39 2.80 4cmsA1 GLN 13 HE21 -0.04 -0.09 0.21 -0.04 6.97 7.01 4cmsA1 GLN 13 HE22 0.34 0.10 0.02 -0.04 7.69 8.10 4cmsA1 TYR 14 H 0.29 0.28 0.04 -0.55 8.29 8.35 4cmsA1 TYR 14 HA -0.30 0.33 0.97 -0.75 4.56 4.81 4cmsA1 TYR 14 HB2 -0.01 0.03 0.12 -0.04 3.06 3.17 4cmsA1 TYR 14 HB3 -0.07 0.01 -0.03 -0.04 2.98 2.85 4cmsA1 TYR 14 HD2 -0.06 0.03 -0.26 -0.04 7.15 6.81 4cmsA1 TYR 14 HE2 -0.08 0.09 -0.19 -0.04 6.85 6.62 4cmsA1 PHE 15 H -0.61 0.58 0.28 -0.55 8.34 8.04 4cmsA1 PHE 15 HA 0.17 0.30 1.20 -0.75 4.62 5.54 4cmsA1 PHE 15 HB2 0.10 -0.02 -0.14 -0.04 3.15 3.04 4cmsA1 PHE 15 HB3 0.11 -0.04 -0.34 -0.04 3.06 2.75 4cmsA1 PHE 15 HD2 0.18 -0.03 -0.25 -0.04 7.28 7.14 4cmsA1 PHE 15 HE2 0.16 -0.01 -0.07 -0.04 7.38 7.42 4cmsA1 PHE 15 HZ 0.17 0.03 -0.10 -0.04 7.32 7.38 4cmsA1 GLY 16 H 0.31 0.38 0.36 -0.55 8.43 8.93 4cmsA1 GLY 16 HA2 0.27 0.23 0.84 -0.51 4.01 4.83 4cmsA1 GLY 16 HA3 0.53 0.05 0.26 -0.51 4.01 4.34 4cmsA1 LYS 17 H 0.16 0.20 0.20 -0.55 8.42 8.43 4cmsA1 LYS 17 HA -0.01 0.33 1.11 -0.75 4.32 5.00 4cmsA1 LYS 17 HB2 0.08 -0.04 0.16 -0.04 1.87 2.03 4cmsA1 LYS 17 HB3 -0.09 0.02 -0.04 -0.04 1.79 1.64 4cmsA1 LYS 17 HG2 -0.02 -0.02 -0.04 -0.04 1.46 1.34 4cmsA1 LYS 17 HG3 -0.08 0.16 -0.05 -0.04 1.46 1.45 4cmsA1 LYS 17 HD2 0.09 -0.08 -0.25 -0.04 1.69 1.41 4cmsA1 LYS 17 HD3 0.09 0.00 -0.03 -0.04 1.68 1.70 4cmsA1 LYS 17 HE2 0.04 0.01 -0.07 -0.04 2.99 2.92 4cmsA1 LYS 17 HE3 0.03 -0.00 -0.13 -0.04 2.99 2.85 4cmsA1 ILE 18 H -0.18 0.63 0.44 -0.55 8.25 8.58 4cmsA1 ILE 18 HA -0.02 0.13 0.73 -0.75 4.18 4.26 4cmsA1 ILE 18 HB 0.00 0.09 0.10 -0.04 1.89 2.04 4cmsA1 ILE 18 HG12 -0.07 -0.07 -0.18 -0.04 1.49 1.13 4cmsA1 ILE 18 HG13 0.02 -0.01 -0.03 -0.04 1.21 1.15 4cmsA1 ILE 18 HG23 0.01 -0.03 -0.24 -0.04 0.93 0.63 4cmsA1 ILE 18 HD13 0.15 0.01 -0.29 -0.04 0.88 0.70 4cmsA1 TYR 19 H 0.17 0.51 0.36 -0.55 8.29 8.79 4cmsA1 TYR 19 HA 0.13 0.51 0.96 -0.75 4.56 5.41 4cmsA1 TYR 19 HB2 0.08 -0.09 0.12 -0.04 3.06 3.14 4cmsA1 TYR 19 HB3 0.09 -0.00 -0.05 -0.04 2.98 2.98 4cmsA1 TYR 19 HD2 0.05 0.06 -0.24 -0.04 7.15 6.97 4cmsA1 TYR 19 HE2 0.03 -0.01 -0.13 -0.04 6.85 6.70 4cmsA1 LEU 20 H 0.34 0.54 0.31 -0.55 8.37 9.02 4cmsA1 LEU 20 HA 0.18 0.25 0.84 -0.75 4.35 4.87 4cmsA1 LEU 20 HB2 0.21 -0.01 -0.12 -0.04 1.64 1.69 4cmsA1 LEU 20 HB3 0.27 -0.06 0.01 -0.04 1.64 1.82 4cmsA1 LEU 20 HG -0.58 -0.05 -0.16 -0.04 1.64 0.80 4cmsA1 LEU 20 HD13 0.05 0.06 -0.16 -0.04 0.93 0.84 4cmsA1 LEU 20 HD23 -0.79 -0.01 -0.18 -0.04 0.89 -0.14 4cmsA1 GLY 21 H 0.20 0.71 0.20 -0.55 8.43 8.99 4cmsA1 GLY 21 HA2 0.29 -0.12 0.30 -0.51 4.01 3.98 4cmsA1 GLY 21 HA3 0.41 0.18 0.23 -0.51 4.01 4.32 4cmsA1 THR 22 H 0.18 0.07 0.09 -0.55 8.28 8.07 4cmsA1 THR 22 HA 0.10 0.13 0.79 -0.75 4.39 4.65 4cmsA1 THR 22 HB 0.10 -0.17 0.17 -0.04 4.32 4.38 4cmsA1 THR 22 HG23 0.06 0.04 -0.10 -0.04 1.22 1.18 4cmsA1 PRO 23 HA 0.06 0.08 0.37 -0.51 4.44 4.44 4cmsA1 PRO 23 HB2 0.03 0.11 0.03 -0.04 2.28 2.41 4cmsA1 PRO 23 HB3 0.03 -0.02 0.12 -0.04 2.02 2.10 4cmsA1 PRO 23 HG2 0.02 0.05 0.05 -0.04 2.03 2.11 4cmsA1 PRO 23 HG3 0.02 -0.00 0.12 -0.04 2.03 2.13 4cmsA1 PRO 23 HD2 0.03 0.34 0.16 -0.04 3.68 4.17 4cmsA1 PRO 23 HD3 0.03 0.09 0.65 -0.04 3.65 4.38 4cmsA1 PRO 24 HA 0.21 0.23 -0.12 -0.51 4.44 4.24 4cmsA1 PRO 24 HB2 0.15 0.00 -0.11 -0.04 2.28 2.28 4cmsA1 PRO 24 HB3 0.14 0.03 -0.04 -0.04 2.02 2.11 4cmsA1 PRO 24 HG2 -0.07 0.02 0.06 -0.04 2.03 2.00 4cmsA1 PRO 24 HG3 -0.03 0.02 0.05 -0.04 2.03 2.03 4cmsA1 PRO 24 HD2 0.02 0.12 0.10 -0.04 3.68 3.88 4cmsA1 PRO 24 HD3 0.04 0.06 0.23 -0.04 3.65 3.94 4cmsA1 GLN 25 H 0.29 0.73 0.32 -0.55 8.47 9.26 4cmsA1 GLN 25 HA 0.05 0.14 0.82 -0.75 4.36 4.62 4cmsA1 GLN 25 HB2 0.48 0.01 0.15 -0.04 2.15 2.76 4cmsA1 GLN 25 HB3 -0.06 0.01 0.03 -0.04 2.02 1.96 4cmsA1 GLN 25 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 4cmsA1 GLN 25 HG3 0.10 0.15 -0.10 -0.04 2.39 2.50 4cmsA1 GLN 25 HE21 -0.52 0.18 -0.00 -0.04 6.97 6.59 4cmsA1 GLN 25 HE22 -0.05 0.10 -0.12 -0.04 7.69 7.58 4cmsA1 GLU 26 H -0.23 0.16 0.16 -0.55 8.60 8.14 4cmsA1 GLU 26 HA -0.38 0.31 1.07 -0.75 4.29 4.53 4cmsA1 GLU 26 HB2 0.12 -0.01 0.02 -0.04 2.09 2.18 4cmsA1 GLU 26 HB3 -0.14 -0.03 0.13 -0.04 1.99 1.91 4cmsA1 GLU 26 HG2 -0.34 0.15 -0.03 -0.04 2.34 2.08 4cmsA1 GLU 26 HG3 -0.38 -0.03 -0.04 -0.04 2.34 1.85 4cmsA1 PHE 27 H -0.19 0.66 0.38 -0.55 8.34 8.64 4cmsA1 PHE 27 HA -0.06 0.18 0.90 -0.75 4.62 4.89 4cmsA1 PHE 27 HB2 -0.09 -0.03 -0.12 -0.04 3.15 2.88 4cmsA1 PHE 27 HB3 -0.10 -0.02 -0.07 -0.04 3.06 2.83 4cmsA1 PHE 27 HD2 -0.03 0.03 -0.14 -0.04 7.28 7.09 4cmsA1 PHE 27 HE2 0.13 0.00 -0.42 -0.04 7.38 7.05 4cmsA1 PHE 27 HZ 0.34 -0.08 -0.27 -0.04 7.32 7.27 4cmsA1 THR 28 H 0.05 0.17 0.21 -0.55 8.28 8.17 4cmsA1 THR 28 HA 0.02 0.37 0.85 -0.75 4.39 4.88 4cmsA1 THR 28 HB -0.07 -0.04 0.25 -0.04 4.32 4.41 4cmsA1 THR 28 HG23 -0.05 0.01 -0.23 -0.04 1.22 0.90 4cmsA1 VAL 29 H -0.06 0.73 0.31 -0.55 8.24 8.66 4cmsA1 VAL 29 HA -0.26 0.27 0.77 -0.75 4.13 4.15 4cmsA1 VAL 29 HB -0.56 0.02 -0.22 -0.04 2.12 1.32 4cmsA1 VAL 29 HG13 -0.23 -0.02 -0.45 -0.04 0.97 0.24 4cmsA1 VAL 29 HG23 -0.73 0.02 -0.18 -0.04 0.95 0.02 4cmsA1 LEU 30 H -0.53 0.57 0.34 -0.55 8.37 8.21 4cmsA1 LEU 30 HA -0.00 0.23 0.90 -0.75 4.35 4.72 4cmsA1 LEU 30 HB2 -0.90 -0.02 0.07 -0.04 1.64 0.74 4cmsA1 LEU 30 HB3 -0.88 -0.06 0.21 -0.04 1.64 0.88 4cmsA1 LEU 30 HG -0.14 0.00 -0.42 -0.04 1.64 1.04 4cmsA1 LEU 30 HD13 0.15 0.10 0.00 -0.04 0.93 1.14 4cmsA1 LEU 30 HD23 -0.21 -0.01 -0.04 -0.04 0.89 0.58 4cmsA1 PHE 31 H 0.21 0.31 0.13 -0.55 8.34 8.44 4cmsA1 PHE 31 HA -0.15 0.26 0.65 -0.75 4.62 4.63 4cmsA1 PHE 31 HB2 -0.10 0.01 0.11 -0.04 3.15 3.13 4cmsA1 PHE 31 HB3 -0.19 -0.02 -0.04 -0.04 3.06 2.77 4cmsA1 PHE 31 HD2 -0.11 0.04 -0.02 -0.04 7.28 7.14 4cmsA1 PHE 31 HE2 -0.06 -0.05 -0.08 -0.04 7.38 7.15 4cmsA1 PHE 31 HZ -0.05 0.09 -0.19 -0.04 7.32 7.13 4cmsA1 ASP 32 H -0.05 0.69 0.19 -0.55 8.40 8.68 4cmsA1 ASP 32 HA 0.03 0.05 0.65 -0.75 4.63 4.61 4cmsA1 ASP 32 HB2 -0.05 0.14 -0.24 -0.04 2.71 2.53 4cmsA1 ASP 32 HB3 -0.02 0.03 -0.03 -0.04 2.70 2.65 4cmsA1 THR 33 H -0.00 0.19 0.13 -0.55 8.28 8.04 4cmsA1 THR 33 HA 0.10 0.11 0.44 -0.75 4.39 4.29 4cmsA1 THR 33 HB 0.07 0.10 0.17 -0.04 4.32 4.62 4cmsA1 THR 33 HG23 -0.61 0.05 0.01 -0.04 1.22 0.63 4cmsA1 GLY 34 H 0.15 -0.05 -0.35 -0.55 8.43 7.63 4cmsA1 GLY 34 HA2 0.39 0.15 0.69 -0.51 4.01 4.73 4cmsA1 GLY 34 HA3 0.24 -0.03 0.27 -0.51 4.01 3.98 4cmsA1 SER 35 H 0.14 0.42 -0.16 -0.55 8.46 8.31 4cmsA1 SER 35 HA 0.06 0.17 0.49 -0.75 4.49 4.47 4cmsA1 SER 35 HB2 0.13 -0.01 0.11 -0.04 3.95 4.14 4cmsA1 SER 35 HB3 0.17 0.12 -0.25 -0.04 3.93 3.92 4cmsA1 SER 36 H 0.06 0.24 0.04 -0.55 8.46 8.25 4cmsA1 SER 36 HA 0.05 0.08 0.46 -0.75 4.49 4.32 4cmsA1 SER 36 HB2 0.03 0.03 -0.34 -0.04 3.95 3.63 4cmsA1 SER 36 HB3 0.04 0.02 -0.16 -0.04 3.93 3.78 4cmsA1 ASP 37 H 0.11 0.04 0.02 -0.55 8.40 8.02 4cmsA1 ASP 37 HA 0.12 0.19 0.48 -0.75 4.63 4.66 4cmsA1 ASP 37 HB2 0.19 -0.02 0.00 -0.04 2.71 2.84 4cmsA1 ASP 37 HB3 0.21 0.08 -0.11 -0.04 2.70 2.84 4cmsA1 PHE 38 H 0.21 0.21 0.14 -0.55 8.34 8.35 4cmsA1 PHE 38 HA -0.16 0.29 1.04 -0.75 4.62 5.03 4cmsA1 PHE 38 HB2 -0.07 -0.06 0.00 -0.04 3.15 2.99 4cmsA1 PHE 38 HB3 -0.03 0.09 0.19 -0.04 3.06 3.28 4cmsA1 PHE 38 HD2 -0.18 0.19 0.09 -0.04 7.28 7.33 4cmsA1 PHE 38 HE2 -0.19 0.02 -0.19 -0.04 7.38 6.97 4cmsA1 PHE 38 HZ -0.17 0.01 -0.19 -0.04 7.32 6.93 4cmsA1 TRP 39 H -0.53 0.59 0.31 -0.55 7.97 7.80 4cmsA1 TRP 39 HA -0.70 0.12 0.29 -0.75 4.62 3.58 4cmsA1 TRP 39 HB2 -0.27 -0.01 -0.12 -0.04 3.23 2.79 4cmsA1 TRP 39 HB3 -0.22 0.04 -0.03 -0.04 3.23 2.97 4cmsA1 TRP 39 HD1 -0.07 -0.06 -0.54 -0.04 7.22 6.51 4cmsA1 TRP 39 HE1 -0.03 -0.01 -0.22 -0.04 10.20 9.91 4cmsA1 TRP 39 HE3 -0.26 0.04 -0.61 -0.04 7.59 6.72 4cmsA1 TRP 39 HZ2 -0.00 -0.01 -0.21 -0.04 7.44 7.18 4cmsA1 TRP 39 HZ3 -0.35 0.13 -0.14 -0.04 7.13 6.73 4cmsA1 TRP 39 HH2 -0.53 0.05 -0.18 -0.04 7.19 6.50 4cmsA1 VAL 40 H -0.10 0.56 0.16 -0.55 8.24 8.31 4cmsA1 VAL 40 HA -0.30 0.16 0.71 -0.75 4.13 3.95 4cmsA1 VAL 40 HB -0.74 0.22 0.02 -0.04 2.12 1.58 4cmsA1 VAL 40 HG13 -0.69 -0.04 -0.33 -0.04 0.97 -0.13 4cmsA1 VAL 40 HG23 -0.86 -0.00 -0.16 -0.04 0.95 -0.11 4cmsA1 PRO 41 HA 0.02 -0.10 0.64 -0.51 4.44 4.50 4cmsA1 PRO 41 HB2 0.07 0.14 -0.05 -0.04 2.28 2.40 4cmsA1 PRO 41 HB3 0.03 -0.06 0.04 -0.04 2.02 2.00 4cmsA1 PRO 41 HG2 0.05 0.15 0.08 -0.04 2.03 2.27 4cmsA1 PRO 41 HG3 0.01 0.15 0.08 -0.04 2.03 2.23 4cmsA1 PRO 41 HD2 -0.02 0.20 0.23 -0.04 3.68 4.05 4cmsA1 PRO 41 HD3 -0.12 0.03 -0.01 -0.04 3.65 3.51 4cmsA1 SER 42 H 0.02 0.19 0.24 -0.55 8.46 8.37 4cmsA1 SER 42 HA 0.08 0.15 0.85 -0.75 4.49 4.81 4cmsA1 SER 42 HB2 0.11 0.06 0.17 -0.04 3.95 4.26 4cmsA1 SER 42 HB3 0.07 -0.08 0.03 -0.04 3.93 3.90 4cmsA1 ILE 43 H -0.16 0.62 0.23 -0.55 8.25 8.39 4cmsA1 ILE 43 HA -0.10 0.18 0.62 -0.75 4.18 4.12 4cmsA1 ILE 43 HB -0.26 0.02 0.10 -0.04 1.89 1.71 4cmsA1 ILE 43 HG12 -0.45 0.09 0.23 -0.04 1.49 1.32 4cmsA1 ILE 43 HG13 -0.95 0.01 -0.14 -0.04 1.21 0.08 4cmsA1 ILE 43 HG23 -0.16 0.02 -0.11 -0.04 0.93 0.65 4cmsA1 ILE 43 HD13 -0.34 -0.02 0.02 -0.04 0.88 0.50 4cmsA1 TYR 44 H -0.08 -0.00 -0.35 -0.55 8.29 7.31 4cmsA1 TYR 44 HA -0.03 0.23 0.90 -0.75 4.56 4.91 4cmsA1 TYR 44 HB2 -0.03 0.04 0.06 -0.04 3.06 3.09 4cmsA1 TYR 44 HB3 -0.03 -0.00 0.19 -0.04 2.98 3.10 4cmsA1 TYR 44 HD2 -0.03 0.02 0.01 -0.04 7.15 7.11 4cmsA1 TYR 44 HE2 -0.05 -0.00 -0.01 -0.04 6.85 6.74 4cmsA1 CYS 45 H 0.03 0.38 -0.29 -0.55 8.50 8.08 4cmsA1 CYS 45 HA 0.01 0.29 0.68 -0.75 4.58 4.81 4cmsA1 CYS 45 HB2 -0.01 0.02 -0.23 -0.04 2.97 2.71 4cmsA1 CYS 45 HB3 -0.00 0.14 0.04 -0.04 2.97 3.10 4cmsA1 LYS 46 H 0.00 0.18 0.17 -0.55 8.42 8.21 4cmsA1 LYS 46 HA -0.01 0.36 1.01 -0.75 4.32 4.92 4cmsA1 LYS 46 HB2 0.00 -0.06 0.06 -0.04 1.87 1.84 4cmsA1 LYS 46 HB3 -0.00 -0.01 0.13 -0.04 1.79 1.87 4cmsA1 LYS 46 HG2 -0.00 0.18 -0.38 -0.04 1.46 1.22 4cmsA1 LYS 46 HG3 0.01 0.05 -0.29 -0.04 1.46 1.20 4cmsA1 LYS 46 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 4cmsA1 LYS 46 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 4cmsA1 LYS 46 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 4cmsA1 LYS 46 HE3 0.00 0.06 -0.06 -0.04 2.99 2.95 4cmsA1 SER 47 H -0.01 0.02 -0.06 -0.55 8.46 7.86 4cmsA1 SER 47 HA 0.00 0.09 0.53 -0.75 4.49 4.36 4cmsA1 SER 47 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.96 4cmsA1 SER 47 HB3 0.02 0.12 0.05 -0.04 3.93 4.07 4cmsA1 ASN 48 H 0.01 0.12 0.17 -0.55 8.53 8.28 4cmsA1 ASN 48 HA -0.02 0.14 0.51 -0.75 4.76 4.65 4cmsA1 ASN 48 HB2 -0.01 -0.06 0.04 -0.04 2.88 2.81 4cmsA1 ASN 48 HB3 -0.04 0.07 0.02 -0.04 2.79 2.80 4cmsA1 ASN 48 HD21 0.01 0.02 0.03 -0.04 7.03 7.06 4cmsA1 ASN 48 HD22 0.02 -0.03 0.03 -0.04 7.74 7.72 4cmsA1 ALA 49 H 0.02 0.04 -0.28 -0.55 8.40 7.64 4cmsA1 ALA 49 HA 0.02 0.15 0.48 -0.75 4.34 4.24 4cmsA1 ALA 49 HB3 0.12 0.03 -0.06 -0.04 1.41 1.46 4cmsA1 CYS 50 H 0.03 -0.04 -0.36 -0.55 8.50 7.58 4cmsA1 CYS 50 HA 0.08 0.12 0.28 -0.75 4.58 4.31 4cmsA1 CYS 50 HB2 0.01 0.09 -0.16 -0.04 2.97 2.87 4cmsA1 CYS 50 HB3 0.01 0.16 -0.21 -0.04 2.97 2.89 4cmsA1 LYS 51 H -0.00 0.33 -0.19 -0.55 8.42 8.01 4cmsA1 LYS 51 HA -0.02 0.08 0.50 -0.75 4.32 4.13 4cmsA1 LYS 51 HB2 -0.03 0.01 0.07 -0.04 1.87 1.87 4cmsA1 LYS 51 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.69 4cmsA1 LYS 51 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 4cmsA1 LYS 51 HG3 -0.01 0.23 -0.12 -0.04 1.46 1.51 4cmsA1 LYS 51 HD2 -0.01 -0.05 -0.10 -0.04 1.69 1.48 4cmsA1 LYS 51 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.57 4cmsA1 LYS 51 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 4cmsA1 LYS 51 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.97 4cmsA1 ASN 52 H -0.05 0.27 -0.51 -0.55 8.53 7.69 4cmsA1 ASN 52 HA -0.16 0.01 0.62 -0.75 4.76 4.47 4cmsA1 ASN 52 HB2 -0.19 -0.01 0.13 -0.04 2.88 2.77 4cmsA1 ASN 52 HB3 -0.31 0.19 0.05 -0.04 2.79 2.68 4cmsA1 ASN 52 HD21 -0.31 -0.16 0.08 -0.04 7.03 6.60 4cmsA1 ASN 52 HD22 -0.47 0.58 0.23 -0.04 7.74 8.03 4cmsA1 HIS 53 H 0.02 0.35 -0.64 -0.55 8.41 7.59 4cmsA1 HIS 53 HA -0.05 0.17 0.82 -0.75 4.63 4.81 4cmsA1 HIS 53 HB2 -0.01 -0.01 -0.01 -0.04 3.26 3.19 4cmsA1 HIS 53 HB3 0.00 -0.20 0.19 -0.04 3.20 3.14 4cmsA1 HIS 53 HD2 -0.12 -0.20 -0.12 -0.04 6.97 6.48 4cmsA1 HIS 53 HE1 -0.16 0.24 0.12 -0.04 7.75 7.89 4cmsA1 GLN 54 H 0.18 0.07 0.16 -0.55 8.47 8.33 4cmsA1 GLN 54 HA 0.05 0.06 0.49 -0.75 4.36 4.21 4cmsA1 GLN 54 HB2 0.20 -0.11 0.23 -0.04 2.15 2.43 4cmsA1 GLN 54 HB3 0.16 -0.00 -0.14 -0.04 2.02 2.00 4cmsA1 GLN 54 HG2 -0.06 -0.04 0.08 -0.04 2.40 2.34 4cmsA1 GLN 54 HG3 -0.30 0.25 0.22 -0.04 2.39 2.52 4cmsA1 GLN 54 HE21 -0.19 -0.07 0.05 -0.04 6.97 6.72 4cmsA1 GLN 54 HE22 -0.60 0.00 -0.03 -0.04 7.69 7.01 4cmsA1 ARG 55 H 0.10 0.15 0.11 -0.55 8.46 8.27 4cmsA1 ARG 55 HA 0.18 0.26 0.52 -0.75 4.34 4.55 4cmsA1 ARG 55 HB2 0.02 -0.03 -0.06 -0.04 1.90 1.79 4cmsA1 ARG 55 HB3 0.01 -0.08 -0.57 -0.04 1.80 1.13 4cmsA1 ARG 55 HG2 0.07 -0.09 -0.39 -0.04 1.67 1.23 4cmsA1 ARG 55 HG3 0.07 0.21 -0.44 -0.04 1.67 1.47 4cmsA1 ARG 55 HD2 0.00 0.08 -0.15 -0.04 3.22 3.11 4cmsA1 ARG 55 HD3 0.02 0.07 -0.46 -0.04 3.22 2.80 4cmsA1 PHE 56 H 0.22 0.82 0.40 -0.55 8.34 9.23 4cmsA1 PHE 56 HA 0.31 0.06 0.54 -0.75 4.62 4.78 4cmsA1 PHE 56 HB2 -0.24 0.12 0.02 -0.04 3.15 3.01 4cmsA1 PHE 56 HB3 -0.11 -0.14 0.11 -0.04 3.06 2.87 4cmsA1 PHE 56 HD2 0.08 0.00 -0.11 -0.04 7.28 7.21 4cmsA1 PHE 56 HE2 -0.11 0.08 -0.20 -0.04 7.38 7.11 4cmsA1 PHE 56 HZ 0.09 -0.08 -0.17 -0.04 7.32 7.12 4cmsA1 ASP 57 H -0.40 0.26 0.13 -0.55 8.40 7.84 4cmsA1 ASP 57 HA -0.37 0.13 0.88 -0.75 4.63 4.52 4cmsA1 ASP 57 HB2 -0.18 0.13 0.06 -0.04 2.71 2.68 4cmsA1 ASP 57 HB3 -0.24 0.02 0.20 -0.04 2.70 2.63 4cmsA1 PRO 58 HA -0.60 0.09 0.46 -0.51 4.44 3.87 4cmsA1 PRO 58 HB2 -0.49 0.09 -0.07 -0.04 2.28 1.77 4cmsA1 PRO 58 HB3 -1.38 0.04 0.04 -0.04 2.02 0.67 4cmsA1 PRO 58 HG2 -0.17 0.06 0.02 -0.04 2.03 1.91 4cmsA1 PRO 58 HG3 -0.29 0.06 -0.01 -0.04 2.03 1.75 4cmsA1 PRO 58 HD2 -0.38 0.10 0.19 -0.04 3.68 3.55 4cmsA1 PRO 58 HD3 -0.42 0.47 0.02 -0.04 3.65 3.68 4cmsA1 ARG 59 H -0.23 0.11 -0.26 -0.55 8.46 7.52 4cmsA1 ARG 59 HA -0.03 0.13 0.50 -0.75 4.34 4.19 4cmsA1 ARG 59 HB2 -0.11 0.02 -0.08 -0.04 1.90 1.70 4cmsA1 ARG 59 HB3 -0.05 0.04 0.09 -0.04 1.80 1.84 4cmsA1 ARG 59 HG2 -0.03 0.03 0.01 -0.04 1.67 1.64 4cmsA1 ARG 59 HG3 -0.13 -0.08 0.01 -0.04 1.67 1.42 4cmsA1 ARG 59 HD2 -0.06 0.02 -0.01 -0.04 3.22 3.14 4cmsA1 ARG 59 HD3 -0.08 0.01 -0.01 -0.04 3.22 3.10 4cmsA1 LYS 60 H -0.21 0.34 -0.38 -0.55 8.42 7.61 4cmsA1 LYS 60 HA -0.05 0.21 0.88 -0.75 4.32 4.61 4cmsA1 LYS 60 HB2 -0.16 0.17 0.11 -0.04 1.87 1.95 4cmsA1 LYS 60 HB3 -0.06 0.01 0.12 -0.04 1.79 1.82 4cmsA1 LYS 60 HG2 -0.06 0.05 -0.06 -0.04 1.46 1.35 4cmsA1 LYS 60 HG3 -0.11 -0.11 -0.17 -0.04 1.46 1.03 4cmsA1 LYS 60 HD2 -0.08 0.01 0.02 -0.04 1.69 1.59 4cmsA1 LYS 60 HD3 -0.05 0.01 0.02 -0.04 1.68 1.62 4cmsA1 LYS 60 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.88 4cmsA1 LYS 60 HE3 -0.08 -0.04 -0.03 -0.04 2.99 2.80 4cmsA1 SER 61 H -0.03 0.28 -0.34 -0.55 8.46 7.82 4cmsA1 SER 61 HA 0.08 0.43 0.96 -0.75 4.49 5.20 4cmsA1 SER 61 HB2 0.17 0.09 -0.04 -0.04 3.95 4.14 4cmsA1 SER 61 HB3 0.13 0.05 0.14 -0.04 3.93 4.20 4cmsA1 SER 62 H 0.07 0.68 0.29 -0.55 8.46 8.96 4cmsA1 SER 62 HA 0.08 0.11 0.58 -0.75 4.49 4.50 4cmsA1 SER 62 HB2 0.05 -0.02 0.12 -0.04 3.95 4.07 4cmsA1 SER 62 HB3 0.05 0.04 0.15 -0.04 3.93 4.12 4cmsA1 THR 63 H 0.16 -0.06 -0.28 -0.55 8.28 7.55 4cmsA1 THR 63 HA 0.09 0.26 0.64 -0.75 4.39 4.62 4cmsA1 THR 63 HB 0.11 -0.06 0.09 -0.04 4.32 4.41 4cmsA1 THR 63 HG23 0.07 0.02 -0.10 -0.04 1.22 1.17 4cmsA1 PHE 64 H 0.29 0.26 -0.24 -0.55 8.34 8.11 4cmsA1 PHE 64 HA 0.16 0.15 0.37 -0.75 4.62 4.54 4cmsA1 PHE 64 HB2 0.22 -0.12 0.15 -0.04 3.15 3.36 4cmsA1 PHE 64 HB3 0.11 0.21 0.12 -0.04 3.06 3.46 4cmsA1 PHE 64 HD2 0.17 0.07 -0.08 -0.04 7.28 7.40 4cmsA1 PHE 64 HE2 0.09 0.00 -0.09 -0.04 7.38 7.34 4cmsA1 PHE 64 HZ 0.08 0.02 -0.09 -0.04 7.32 7.29 4cmsA1 GLN 65 H -1.25 0.28 0.23 -0.55 8.47 7.18 4cmsA1 GLN 65 HA -0.55 0.05 0.79 -0.75 4.36 3.91 4cmsA1 GLN 65 HB2 -0.12 0.13 0.09 -0.04 2.15 2.21 4cmsA1 GLN 65 HB3 -0.07 -0.01 -0.05 -0.04 2.02 1.85 4cmsA1 GLN 65 HG2 0.04 -0.11 -0.34 -0.04 2.40 1.96 4cmsA1 GLN 65 HG3 -0.11 0.17 -0.19 -0.04 2.39 2.22 4cmsA1 GLN 65 HE21 -0.05 -0.02 -0.04 -0.04 6.97 6.81 4cmsA1 GLN 65 HE22 0.00 -0.04 -0.07 -0.04 7.69 7.54 4cmsA1 ASN 66 H -0.32 0.16 0.14 -0.55 8.53 7.96 4cmsA1 ASN 66 HA -0.14 0.03 0.41 -0.75 4.76 4.30 4cmsA1 ASN 66 HB2 0.18 0.00 0.13 -0.04 2.88 3.15 4cmsA1 ASN 66 HB3 -0.02 0.03 0.13 -0.04 2.79 2.89 4cmsA1 ASN 66 HD21 -0.04 0.02 0.01 -0.04 7.03 6.98 4cmsA1 ASN 66 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.69 4cmsA1 LEU 67 H -0.13 0.34 0.39 -0.55 8.37 8.42 4cmsA1 LEU 67 HA -0.11 0.13 0.66 -0.75 4.35 4.28 4cmsA1 LEU 67 HB2 -0.24 0.05 -0.46 -0.04 1.64 0.95 4cmsA1 LEU 67 HB3 -0.18 -0.10 -0.17 -0.04 1.64 1.15 4cmsA1 LEU 67 HG -0.24 -0.04 -0.01 -0.04 1.64 1.30 4cmsA1 LEU 67 HD13 -0.04 0.01 0.03 -0.04 0.93 0.88 4cmsA1 LEU 67 HD23 -0.77 0.01 -0.16 -0.04 0.89 -0.08 4cmsA1 GLY 68 H -0.06 0.15 0.05 -0.55 8.43 8.02 4cmsA1 GLY 68 HA2 -0.06 -0.03 0.39 -0.51 4.01 3.80 4cmsA1 GLY 68 HA3 -0.08 0.14 0.65 -0.51 4.01 4.21 4cmsA1 LYS 69 H -0.15 0.45 -0.37 -0.55 8.42 7.79 4cmsA1 LYS 69 HA -0.06 0.05 0.34 -0.75 4.32 3.89 4cmsA1 LYS 69 HB2 -0.17 -0.04 0.02 -0.04 1.87 1.63 4cmsA1 LYS 69 HB3 0.06 0.08 -0.09 -0.04 1.79 1.79 4cmsA1 LYS 69 HG2 -1.31 -0.01 0.01 -0.04 1.46 0.11 4cmsA1 LYS 69 HG3 -0.05 0.02 0.06 -0.04 1.46 1.44 4cmsA1 LYS 69 HD2 -0.22 -0.09 0.11 -0.04 1.69 1.44 4cmsA1 LYS 69 HD3 -0.50 0.05 0.08 -0.04 1.68 1.27 4cmsA1 LYS 69 HE2 -0.45 -0.01 0.02 -0.04 2.99 2.50 4cmsA1 LYS 69 HE3 -0.15 -0.02 0.01 -0.04 2.99 2.79 4cmsA1 PRO 70 HA -0.05 0.22 0.84 -0.51 4.44 4.95 4cmsA1 PRO 70 HB2 -0.02 -0.03 0.03 -0.04 2.28 2.22 4cmsA1 PRO 70 HB3 -0.03 0.06 0.14 -0.04 2.02 2.14 4cmsA1 PRO 70 HG2 0.02 0.00 0.11 -0.04 2.03 2.12 4cmsA1 PRO 70 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 4cmsA1 PRO 70 HD2 0.08 0.10 0.23 -0.04 3.68 4.05 4cmsA1 PRO 70 HD3 -0.02 0.15 0.16 -0.04 3.65 3.90 4cmsA1 LEU 71 H -0.08 0.54 0.23 -0.55 8.37 8.51 4cmsA1 LEU 71 HA -0.04 0.10 0.74 -0.75 4.35 4.40 4cmsA1 LEU 71 HB2 -0.03 0.11 -0.20 -0.04 1.64 1.48 4cmsA1 LEU 71 HB3 -0.10 -0.07 -0.18 -0.04 1.64 1.25 4cmsA1 LEU 71 HG -0.16 0.02 -0.36 -0.04 1.64 1.10 4cmsA1 LEU 71 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.80 4cmsA1 LEU 71 HD23 -0.11 -0.01 -0.23 -0.04 0.89 0.50 4cmsA1 SER 72 H -0.05 0.24 0.13 -0.55 8.46 8.23 4cmsA1 SER 72 HA -0.18 0.28 0.84 -0.75 4.49 4.68 4cmsA1 SER 72 HB2 -0.03 0.03 -0.01 -0.04 3.95 3.89 4cmsA1 SER 72 HB3 -0.08 0.02 0.18 -0.04 3.93 4.01 4cmsA1 ILE 73 H -0.26 0.44 0.22 -0.55 8.25 8.10 4cmsA1 ILE 73 HA 0.07 0.15 0.74 -0.75 4.18 4.39 4cmsA1 ILE 73 HB 0.12 0.02 -0.01 -0.04 1.89 1.98 4cmsA1 ILE 73 HG12 -0.56 -0.02 -0.22 -0.04 1.49 0.65 4cmsA1 ILE 73 HG13 -0.22 -0.06 -0.15 -0.04 1.21 0.74 4cmsA1 ILE 73 HG23 -0.11 0.02 -0.45 -0.04 0.93 0.35 4cmsA1 ILE 73 HD13 0.44 0.02 -0.39 -0.04 0.88 0.91 4cmsA1 HIS 74 H 0.26 0.21 0.14 -0.55 8.41 8.48 4cmsA1 HIS 74 HA 0.16 0.29 1.06 -0.75 4.63 5.39 4cmsA1 HIS 74 HB2 0.09 -0.06 0.09 -0.04 3.26 3.34 4cmsA1 HIS 74 HB3 0.08 0.11 -0.04 -0.04 3.20 3.30 4cmsA1 HIS 74 HD2 0.04 -0.05 -0.21 -0.04 6.97 6.71 4cmsA1 HIS 74 HE1 0.02 -0.02 -0.10 -0.04 7.75 7.61 4cmsA1 TYR 75 H 0.32 0.76 0.10 -0.55 8.29 8.92 4cmsA1 TYR 75 HA 0.19 0.06 0.54 -0.75 4.56 4.60 4cmsA1 TYR 75 HB2 0.40 0.01 -0.08 -0.04 3.06 3.35 4cmsA1 TYR 75 HB3 0.41 -0.01 -0.04 -0.04 2.98 3.29 4cmsA1 TYR 75 HD2 -0.01 -0.04 -0.10 -0.04 7.15 6.96 4cmsA1 TYR 75 HE2 0.14 0.04 -0.05 -0.04 6.85 6.94 4cmsA1 GLY 76 H -0.24 0.13 0.04 -0.55 8.43 7.82 4cmsA1 GLY 76 HA2 -0.21 0.03 0.35 -0.51 4.01 3.68 4cmsA1 GLY 76 HA3 -0.29 0.05 0.53 -0.51 4.01 3.80 4cmsA1 THR 77 H -0.05 0.10 0.18 -0.55 8.28 7.96 4cmsA1 THR 77 HA 0.03 0.17 0.63 -0.75 4.39 4.46 4cmsA1 THR 77 HB 0.02 0.02 0.18 -0.04 4.32 4.50 4cmsA1 THR 77 HG23 0.00 0.00 0.01 -0.04 1.22 1.19 4cmsA1 GLY 78 H -0.03 0.50 -0.52 -0.55 8.43 7.84 4cmsA1 GLY 78 HA2 0.04 0.15 0.60 -0.51 4.01 4.29 4cmsA1 GLY 78 HA3 -0.16 -0.04 0.23 -0.51 4.01 3.52 4cmsA1 SER 79 H 0.19 0.23 0.21 -0.55 8.46 8.54 4cmsA1 SER 79 HA -0.15 0.33 1.00 -0.75 4.49 4.92 4cmsA1 SER 79 HB2 -0.02 -0.07 0.04 -0.04 3.95 3.86 4cmsA1 SER 79 HB3 -0.24 0.03 -0.02 -0.04 3.93 3.66 4cmsA1 MET 80 H -0.29 0.41 0.37 -0.55 8.47 8.41 4cmsA1 MET 80 HA -0.31 0.33 1.12 -0.75 4.52 4.90 4cmsA1 MET 80 HB2 -0.90 0.01 -0.18 -0.04 2.15 1.04 4cmsA1 MET 80 HB3 -0.72 -0.11 -0.02 -0.04 2.03 1.14 4cmsA1 MET 80 HG2 -0.67 0.15 0.10 -0.04 2.63 2.18 4cmsA1 MET 80 HG3 -1.64 -0.03 -0.12 -0.04 2.56 0.73 4cmsA1 MET 80 HE3 -0.55 -0.03 -0.34 -0.04 2.10 1.14 4cmsA1 GLN 81 H -0.26 0.53 0.46 -0.55 8.47 8.65 4cmsA1 GLN 81 HA -0.18 0.22 0.79 -0.75 4.36 4.43 4cmsA1 GLN 81 HB2 -0.12 -0.00 0.15 -0.04 2.15 2.14 4cmsA1 GLN 81 HB3 -0.12 -0.14 0.18 -0.04 2.02 1.90 4cmsA1 GLN 81 HG2 -0.08 0.06 0.10 -0.04 2.40 2.43 4cmsA1 GLN 81 HG3 -0.08 0.03 0.11 -0.04 2.39 2.41 4cmsA1 GLN 81 HE21 -0.03 -0.00 -0.00 -0.04 6.97 6.89 4cmsA1 GLN 81 HE22 -0.04 0.02 0.01 -0.04 7.69 7.64 4cmsA1 GLY 82 H -0.16 0.50 0.38 -0.55 8.43 8.61 4cmsA1 GLY 82 HA2 -0.13 -0.03 0.56 -0.51 4.01 3.90 4cmsA1 GLY 82 HA3 -0.20 -0.01 0.27 -0.51 4.01 3.57 4cmsA1 ILE 83 H -0.06 0.49 0.31 -0.55 8.25 8.44 4cmsA1 ILE 83 HA -0.06 0.25 1.02 -0.75 4.18 4.63 4cmsA1 ILE 83 HB -0.02 -0.06 0.08 -0.04 1.89 1.84 4cmsA1 ILE 83 HG12 -0.08 -0.12 -0.20 -0.04 1.49 1.05 4cmsA1 ILE 83 HG13 -0.11 -0.01 -0.04 -0.04 1.21 1.00 4cmsA1 ILE 83 HG23 -0.06 0.07 -0.02 -0.04 0.93 0.88 4cmsA1 ILE 83 HD13 -0.07 0.11 -0.09 -0.04 0.88 0.79 4cmsA1 LEU 84 H -0.05 1.11 0.21 -0.55 8.37 9.09 4cmsA1 LEU 84 HA -0.07 0.13 0.55 -0.75 4.35 4.20 4cmsA1 LEU 84 HB2 -0.08 -0.05 -0.01 -0.04 1.64 1.46 4cmsA1 LEU 84 HB3 -0.13 0.04 -0.02 -0.04 1.64 1.48 4cmsA1 LEU 84 HG -0.03 -0.09 -0.26 -0.04 1.64 1.22 4cmsA1 LEU 84 HD13 0.07 -0.01 -0.30 -0.04 0.93 0.65 4cmsA1 LEU 84 HD23 -0.03 -0.01 -0.26 -0.04 0.89 0.55 4cmsA1 GLY 85 H -0.12 0.40 0.42 -0.55 8.43 8.59 4cmsA1 GLY 85 HA2 -0.16 -0.15 0.84 -0.51 4.01 4.03 4cmsA1 GLY 85 HA3 0.13 -0.01 0.29 -0.51 4.01 3.91 4cmsA1 TYR 86 H -0.23 0.53 0.31 -0.55 8.29 8.35 4cmsA1 TYR 86 HA -0.01 0.30 0.79 -0.75 4.56 4.89 4cmsA1 TYR 86 HB2 -0.12 -0.02 0.05 -0.04 3.06 2.93 4cmsA1 TYR 86 HB3 -0.03 -0.05 -0.17 -0.04 2.98 2.69 4cmsA1 TYR 86 HD2 -0.05 0.00 -0.37 -0.04 7.15 6.69 4cmsA1 TYR 86 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.75 4cmsA1 ASP 87 H 0.18 0.65 0.15 -0.55 8.40 8.83 4cmsA1 ASP 87 HA 0.17 0.17 0.01 -0.75 4.63 4.23 4cmsA1 ASP 87 HB2 0.37 0.15 -0.03 -0.04 2.71 3.17 4cmsA1 ASP 87 HB3 0.13 0.04 -0.14 -0.04 2.70 2.69 4cmsA1 THR 88 H 0.16 0.06 0.10 -0.55 8.28 8.05 4cmsA1 THR 88 HA 0.10 0.29 0.75 -0.75 4.39 4.78 4cmsA1 THR 88 HB 0.11 -0.04 -0.03 -0.04 4.32 4.33 4cmsA1 THR 88 HG23 0.08 0.03 -0.39 -0.04 1.22 0.90 4cmsA1 VAL 89 H 0.10 0.67 0.29 -0.55 8.24 8.75 4cmsA1 VAL 89 HA 0.15 0.34 0.94 -0.75 4.13 4.81 4cmsA1 VAL 89 HB 0.05 -0.00 0.15 -0.04 2.12 2.27 4cmsA1 VAL 89 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.73 4cmsA1 VAL 89 HG23 0.27 0.01 -0.18 -0.04 0.95 1.00 4cmsA1 THR 90 H 0.19 0.49 0.22 -0.55 8.28 8.64 4cmsA1 THR 90 HA 0.10 0.23 0.85 -0.75 4.39 4.81 4cmsA1 THR 90 HB 0.33 -0.12 0.19 -0.04 4.32 4.69 4cmsA1 THR 90 HG23 0.09 0.00 -0.19 -0.04 1.22 1.09 4cmsA1 VAL 91 H 0.08 0.73 0.14 -0.55 8.24 8.64 4cmsA1 VAL 91 HA 0.14 0.14 0.77 -0.75 4.13 4.43 4cmsA1 VAL 91 HB 0.06 -0.01 0.16 -0.04 2.12 2.28 4cmsA1 VAL 91 HG13 0.12 0.00 -0.09 -0.04 0.97 0.96 4cmsA1 VAL 91 HG23 0.00 -0.01 -0.16 -0.04 0.95 0.75 4cmsA1 SER 92 H 0.16 0.21 0.03 -0.55 8.46 8.31 4cmsA1 SER 92 HA 0.10 0.09 0.34 -0.75 4.49 4.27 4cmsA1 SER 92 HB2 0.06 0.05 -0.15 -0.04 3.95 3.87 4cmsA1 SER 92 HB3 0.06 0.04 0.31 -0.04 3.93 4.30 4cmsA1 ASN 93 H 0.05 0.14 0.17 -0.55 8.53 8.35 4cmsA1 ASN 93 HA 0.04 0.19 0.83 -0.75 4.76 5.07 4cmsA1 ASN 93 HB2 0.03 0.01 0.19 -0.04 2.88 3.07 4cmsA1 ASN 93 HB3 0.03 -0.01 0.13 -0.04 2.79 2.90 4cmsA1 ASN 93 HD21 0.05 0.19 -0.11 -0.04 7.03 7.11 4cmsA1 ASN 93 HD22 0.04 0.02 -0.43 -0.04 7.74 7.34 4cmsA1 ILE 94 H 0.06 0.37 -0.61 -0.55 8.25 7.52 4cmsA1 ILE 94 HA 0.04 0.14 0.66 -0.75 4.18 4.26 4cmsA1 ILE 94 HB 0.05 0.19 0.18 -0.04 1.89 2.27 4cmsA1 ILE 94 HG12 0.04 0.11 -0.19 -0.04 1.49 1.41 4cmsA1 ILE 94 HG13 0.05 -0.12 -0.16 -0.04 1.21 0.94 4cmsA1 ILE 94 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.73 4cmsA1 ILE 94 HD13 0.06 -0.01 -0.20 -0.04 0.88 0.68 4cmsA1 VAL 95 H 0.03 0.26 0.13 -0.55 8.24 8.12 4cmsA1 VAL 95 HA 0.05 0.15 1.07 -0.75 4.13 4.65 4cmsA1 VAL 95 HB 0.03 0.03 0.13 -0.04 2.12 2.27 4cmsA1 VAL 95 HG13 0.05 -0.02 -0.22 -0.04 0.97 0.73 4cmsA1 VAL 95 HG23 0.04 0.02 -0.17 -0.04 0.95 0.80 4cmsA1 ASP 96 H 0.05 0.80 0.25 -0.55 8.40 8.95 4cmsA1 ASP 96 HA 0.01 0.11 0.72 -0.75 4.63 4.73 4cmsA1 ASP 96 HB2 0.01 -0.03 -0.12 -0.04 2.71 2.53 4cmsA1 ASP 96 HB3 0.02 0.04 0.17 -0.04 2.70 2.89 4cmsA1 ILE 97 H 0.02 0.26 0.09 -0.55 8.25 8.07 4cmsA1 ILE 97 HA 0.05 -0.06 0.41 -0.75 4.18 3.83 4cmsA1 ILE 97 HB 0.01 0.07 0.09 -0.04 1.89 2.02 4cmsA1 ILE 97 HG12 0.02 0.01 -0.04 -0.04 1.49 1.44 4cmsA1 ILE 97 HG13 0.04 -0.08 -0.11 -0.04 1.21 1.03 4cmsA1 ILE 97 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 4cmsA1 ILE 97 HD13 0.02 0.03 -0.10 -0.04 0.88 0.79 4cmsA1 GLN 98 H 0.06 0.04 -0.09 -0.55 8.47 7.93 4cmsA1 GLN 98 HA 0.05 -0.06 0.27 -0.75 4.36 3.86 4cmsA1 GLN 98 HB2 -0.06 -0.07 -0.51 -0.04 2.15 1.47 4cmsA1 GLN 98 HB3 -0.14 0.02 0.13 -0.04 2.02 1.99 4cmsA1 GLN 98 HG2 -0.37 -0.00 -0.03 -0.04 2.40 1.96 4cmsA1 GLN 98 HG3 -0.11 -0.01 -0.04 -0.04 2.39 2.19 4cmsA1 GLN 98 HE21 -0.11 -0.00 -0.05 -0.04 6.97 6.77 4cmsA1 GLN 98 HE22 -0.08 -0.03 -0.09 -0.04 7.69 7.45 4cmsA1 GLN 99 H 0.15 0.44 -0.05 -0.55 8.47 8.46 4cmsA1 GLN 99 HA 0.16 0.07 0.51 -0.75 4.36 4.34 4cmsA1 GLN 99 HB2 0.10 0.04 -0.08 -0.04 2.15 2.16 4cmsA1 GLN 99 HB3 0.16 0.12 0.15 -0.04 2.02 2.40 4cmsA1 GLN 99 HG2 0.16 -0.10 -0.07 -0.04 2.40 2.35 4cmsA1 GLN 99 HG3 0.27 0.17 -0.38 -0.04 2.39 2.40 4cmsA1 GLN 99 HE21 0.09 0.15 -0.12 -0.04 6.97 7.05 4cmsA1 GLN 99 HE22 0.19 0.39 0.08 -0.04 7.69 8.31 4cmsA1 THR 100 H 0.17 0.13 0.20 -0.55 8.28 8.23 4cmsA1 THR 100 HA -0.21 0.34 0.78 -0.75 4.39 4.55 4cmsA1 THR 100 HB -0.06 -0.03 0.07 -0.04 4.32 4.27 4cmsA1 THR 100 HG23 -0.19 0.09 0.16 -0.04 1.22 1.23 4cmsA1 VAL 101 H -0.10 0.46 0.34 -0.55 8.24 8.39 4cmsA1 VAL 101 HA -0.21 0.12 0.73 -0.75 4.13 4.01 4cmsA1 VAL 101 HB -0.20 0.08 -0.21 -0.04 2.12 1.75 4cmsA1 VAL 101 HG13 -0.12 -0.01 -0.26 -0.04 0.97 0.53 4cmsA1 VAL 101 HG23 -1.05 0.04 -0.17 -0.04 0.95 -0.27 4cmsA1 GLY 102 H -0.20 0.59 0.28 -0.55 8.43 8.55 4cmsA1 GLY 102 HA2 -0.07 0.15 0.52 -0.51 4.01 4.10 4cmsA1 GLY 102 HA3 -0.02 -0.02 0.24 -0.51 4.01 3.70 4cmsA1 LEU 103 H -0.06 0.40 0.14 -0.55 8.37 8.31 4cmsA1 LEU 103 HA -0.06 0.22 0.73 -0.75 4.35 4.48 4cmsA1 LEU 103 HB2 0.03 0.07 0.23 -0.04 1.64 1.94 4cmsA1 LEU 103 HB3 0.08 -0.03 0.01 -0.04 1.64 1.66 4cmsA1 LEU 103 HG 0.11 0.10 -0.08 -0.04 1.64 1.73 4cmsA1 LEU 103 HD13 0.14 -0.03 -0.03 -0.04 0.93 0.97 4cmsA1 LEU 103 HD23 -0.05 0.04 -0.30 -0.04 0.89 0.54 4cmsA1 SER 104 H -0.02 0.60 0.24 -0.55 8.46 8.73 4cmsA1 SER 104 HA -0.21 0.13 0.63 -0.75 4.49 4.29 4cmsA1 SER 104 HB2 -0.23 -0.00 -0.02 -0.04 3.95 3.66 4cmsA1 SER 104 HB3 -0.28 0.05 -0.02 -0.04 3.93 3.64 4cmsA1 THR 105 H -0.14 0.63 0.39 -0.55 8.28 8.61 4cmsA1 THR 105 HA 0.00 0.17 0.54 -0.75 4.39 4.35 4cmsA1 THR 105 HB -0.04 0.02 0.02 -0.04 4.32 4.27 4cmsA1 THR 105 HG23 -0.05 0.02 -0.10 -0.04 1.22 1.05 4cmsA1 GLN 106 H -0.15 0.44 0.32 -0.55 8.47 8.53 4cmsA1 GLN 106 HA -0.06 0.08 0.97 -0.75 4.36 4.59 4cmsA1 GLN 106 HB2 -0.08 -0.05 0.10 -0.04 2.15 2.08 4cmsA1 GLN 106 HB3 -0.06 0.04 0.06 -0.04 2.02 2.02 4cmsA1 GLN 106 HG2 -0.04 0.08 -0.26 -0.04 2.40 2.14 4cmsA1 GLN 106 HG3 -0.03 0.02 -0.01 -0.04 2.39 2.32 4cmsA1 GLN 106 HE21 -0.01 -0.09 0.08 -0.04 6.97 6.91 4cmsA1 GLN 106 HE22 -0.02 0.43 0.34 -0.04 7.69 8.40 4cmsA1 GLU 107 H -0.05 0.05 0.04 -0.55 8.60 8.10 4cmsA1 GLU 107 HA -0.13 0.36 0.68 -0.75 4.29 4.46 4cmsA1 GLU 107 HB2 -0.08 -0.15 0.08 -0.04 2.09 1.89 4cmsA1 GLU 107 HB3 -0.10 0.02 0.15 -0.04 1.99 2.02 4cmsA1 GLU 107 HG2 -0.70 0.08 0.10 -0.04 2.34 1.79 4cmsA1 GLU 107 HG3 -0.31 -0.08 -0.38 -0.04 2.34 1.53 4cmsA1 PRO 108 HA 0.05 -0.02 0.59 -0.51 4.44 4.56 4cmsA1 PRO 108 HB2 0.04 0.04 0.05 -0.04 2.28 2.38 4cmsA1 PRO 108 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 4cmsA1 PRO 108 HG2 0.05 0.05 0.07 -0.04 2.03 2.16 4cmsA1 PRO 108 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 4cmsA1 PRO 108 HD2 0.02 0.38 0.08 -0.04 3.68 4.11 4cmsA1 PRO 108 HD3 -0.02 -0.04 -0.05 -0.04 3.65 3.51 4cmsA1 GLY 109 H 0.06 0.06 0.22 -0.55 8.43 8.23 4cmsA1 GLY 109 HA2 0.07 0.08 0.39 -0.51 4.01 4.04 4cmsA1 GLY 109 HA3 0.07 0.12 0.58 -0.51 4.01 4.27 4cmsA1 ASP 110 H 0.08 0.19 0.19 -0.55 8.40 8.31 4cmsA1 ASP 110 HA 0.13 0.11 0.24 -0.75 4.63 4.35 4cmsA1 ASP 110 HB2 0.12 0.00 0.06 -0.04 2.71 2.85 4cmsA1 ASP 110 HB3 0.28 0.08 -0.02 -0.04 2.70 3.00 4cmsA1 VAL 111 H 0.03 0.02 -0.16 -0.55 8.24 7.59 4cmsA1 VAL 111 HA 0.02 0.10 0.38 -0.75 4.13 3.87 4cmsA1 VAL 111 HB -0.42 0.01 0.03 -0.04 2.12 1.70 4cmsA1 VAL 111 HG13 -0.13 0.06 -0.06 -0.04 0.97 0.80 4cmsA1 VAL 111 HG23 -0.06 -0.01 -0.02 -0.04 0.95 0.82 4cmsA1 PHE 112 H 0.05 0.14 -0.26 -0.55 8.34 7.73 4cmsA1 PHE 112 HA -0.06 0.12 0.32 -0.75 4.62 4.24 4cmsA1 PHE 112 HB2 0.02 0.03 -0.01 -0.04 3.15 3.15 4cmsA1 PHE 112 HB3 -0.01 0.12 -0.09 -0.04 3.06 3.03 4cmsA1 PHE 112 HD2 0.05 0.10 -0.14 -0.04 7.28 7.24 4cmsA1 PHE 112 HE2 0.20 0.01 -0.27 -0.04 7.38 7.28 4cmsA1 PHE 112 HZ 0.22 -0.03 -0.33 -0.04 7.32 7.14 4cmsA1 THR 113 H 0.07 0.01 -0.23 -0.55 8.28 7.58 4cmsA1 THR 113 HA -0.08 0.13 0.43 -0.75 4.39 4.12 4cmsA1 THR 113 HB -0.53 0.01 0.07 -0.04 4.32 3.83 4cmsA1 THR 113 HG23 -0.61 0.04 -0.12 -0.04 1.22 0.48 4cmsA1 TYR 114 H 0.00 0.28 -0.18 -0.55 8.29 7.84 4cmsA1 TYR 114 HA -0.07 0.20 0.55 -0.75 4.56 4.49 4cmsA1 TYR 114 HB2 0.00 -0.00 0.04 -0.04 3.06 3.05 4cmsA1 TYR 114 HB3 -0.02 -0.04 0.08 -0.04 2.98 2.96 4cmsA1 TYR 114 HD2 -0.01 0.13 0.02 -0.04 7.15 7.25 4cmsA1 TYR 114 HE2 -0.00 -0.05 -0.02 -0.04 6.85 6.73 4cmsA1 ALA 115 H -0.03 0.14 -0.25 -0.55 8.40 7.72 4cmsA1 ALA 115 HA -0.15 -0.08 0.46 -0.75 4.34 3.82 4cmsA1 ALA 115 HB3 -0.67 0.03 0.06 -0.04 1.41 0.78 4cmsA1 GLU 116 H -0.29 -0.03 0.15 -0.55 8.60 7.88 4cmsA1 GLU 116 HA -0.31 0.26 0.54 -0.75 4.29 4.02 4cmsA1 GLU 116 HB2 -0.21 -0.04 0.12 -0.04 2.09 1.92 4cmsA1 GLU 116 HB3 -0.99 -0.07 -0.04 -0.04 1.99 0.85 4cmsA1 GLU 116 HG2 0.10 -0.07 -0.00 -0.04 2.34 2.32 4cmsA1 GLU 116 HG3 -0.32 0.03 0.08 -0.04 2.34 2.10 4cmsA1 PHE 117 H -0.68 -0.08 -0.07 -0.55 8.34 6.96 4cmsA1 PHE 117 HA -0.41 0.08 0.61 -0.75 4.62 4.15 4cmsA1 PHE 117 HB2 -0.25 0.11 0.01 -0.04 3.15 2.98 4cmsA1 PHE 117 HB3 -0.22 -0.09 -0.16 -0.04 3.06 2.55 4cmsA1 PHE 117 HD2 -0.12 0.01 -0.30 -0.04 7.28 6.83 4cmsA1 PHE 117 HE2 -0.06 -0.00 -0.14 -0.04 7.38 7.14 4cmsA1 PHE 117 HZ -1.39 -0.03 -0.11 -0.04 7.32 5.74 4cmsA1 ASP 118 H -0.05 0.58 0.39 -0.55 8.40 8.77 4cmsA1 ASP 118 HA -0.43 0.21 0.74 -0.75 4.63 4.38 4cmsA1 ASP 118 HB2 0.06 -0.08 0.27 -0.04 2.71 2.93 4cmsA1 ASP 118 HB3 0.09 0.10 0.15 -0.04 2.70 3.00 4cmsA1 GLY 119 H -0.18 0.25 0.26 -0.55 8.43 8.22 4cmsA1 GLY 119 HA2 -1.10 0.14 0.71 -0.51 4.01 3.25 4cmsA1 GLY 119 HA3 -0.70 0.23 0.45 -0.51 4.01 3.49 4cmsA1 ILE 120 H -1.63 0.34 0.22 -0.55 8.25 6.63 4cmsA1 ILE 120 HA -0.63 0.11 0.98 -0.75 4.18 3.88 4cmsA1 ILE 120 HB -0.60 -0.05 -0.00 -0.04 1.89 1.19 4cmsA1 ILE 120 HG12 -0.89 0.06 -0.19 -0.04 1.49 0.43 4cmsA1 ILE 120 HG13 -0.67 -0.03 -0.29 -0.04 1.21 0.18 4cmsA1 ILE 120 HG23 -0.15 0.02 -0.25 -0.04 0.93 0.52 4cmsA1 ILE 120 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 4cmsA1 LEU 121 H -0.42 0.63 0.08 -0.55 8.37 8.12 4cmsA1 LEU 121 HA -0.10 0.13 0.88 -0.75 4.35 4.50 4cmsA1 LEU 121 HB2 -0.52 -0.01 -0.11 -0.04 1.64 0.96 4cmsA1 LEU 121 HB3 -0.56 -0.05 0.02 -0.04 1.64 1.01 4cmsA1 LEU 121 HG -0.40 0.02 -0.04 -0.04 1.64 1.18 4cmsA1 LEU 121 HD13 -0.73 0.00 -0.10 -0.04 0.93 0.06 4cmsA1 LEU 121 HD23 -0.12 0.02 -0.28 -0.04 0.89 0.47 4cmsA1 GLY 122 H -0.02 0.39 -0.10 -0.55 8.43 8.15 4cmsA1 GLY 122 HA2 0.01 0.12 0.34 -0.51 4.01 3.97 4cmsA1 GLY 122 HA3 0.04 -0.21 -0.25 -0.51 4.01 3.08 4cmsA1 MET 123 H 0.05 0.58 0.45 -0.55 8.47 9.01 4cmsA1 MET 123 HA -0.03 0.13 0.91 -0.75 4.52 4.78 4cmsA1 MET 123 HB2 -0.17 -0.11 -0.13 -0.04 2.15 1.70 4cmsA1 MET 123 HB3 -0.51 -0.01 0.14 -0.04 2.03 1.61 4cmsA1 MET 123 HG2 -0.21 0.12 -0.32 -0.04 2.63 2.17 4cmsA1 MET 123 HG3 -0.14 -0.02 -0.43 -0.04 2.56 1.93 4cmsA1 MET 123 HE3 -1.32 -0.00 -0.06 -0.04 2.10 0.67 4cmsA1 ALA 124 H 0.13 0.23 -0.01 -0.55 8.40 8.20 4cmsA1 ALA 124 HA 0.29 0.08 0.56 -0.75 4.34 4.53 4cmsA1 ALA 124 HB3 0.10 0.08 -0.09 -0.04 1.41 1.47 4cmsA1 TYR 125 H 0.08 0.64 0.16 -0.55 8.29 8.62 4cmsA1 TYR 125 HA -0.07 0.12 0.30 -0.75 4.56 4.16 4cmsA1 TYR 125 HB2 -0.18 0.01 -0.09 -0.04 3.06 2.75 4cmsA1 TYR 125 HB3 -0.12 -0.04 0.03 -0.04 2.98 2.82 4cmsA1 TYR 125 HD2 -0.36 0.06 -0.11 -0.04 7.15 6.70 4cmsA1 TYR 125 HE2 -0.90 0.03 -0.04 -0.04 6.85 5.90 4cmsA1 PRO 126 HA 0.03 0.10 0.41 -0.51 4.44 4.47 4cmsA1 PRO 126 HB2 0.03 0.08 0.05 -0.04 2.28 2.39 4cmsA1 PRO 126 HB3 0.03 0.06 0.17 -0.04 2.02 2.24 4cmsA1 PRO 126 HG2 0.06 0.08 0.11 -0.04 2.03 2.25 4cmsA1 PRO 126 HG3 0.04 0.05 0.11 -0.04 2.03 2.19 4cmsA1 PRO 126 HD2 0.19 0.14 0.23 -0.04 3.68 4.21 4cmsA1 PRO 126 HD3 0.01 0.21 0.20 -0.04 3.65 4.03 4cmsA1 SER 127 H 0.05 0.13 -0.20 -0.55 8.46 7.89 4cmsA1 SER 127 HA -0.01 0.07 0.32 -0.75 4.49 4.11 4cmsA1 SER 127 HB2 -0.04 0.00 0.11 -0.04 3.95 3.98 4cmsA1 SER 127 HB3 -0.02 0.02 0.13 -0.04 3.93 4.02 4cmsA1 LEU 128 H -0.01 0.26 -0.85 -0.55 8.37 7.22 4cmsA1 LEU 128 HA -0.06 0.12 0.64 -0.75 4.35 4.30 4cmsA1 LEU 128 HB2 -0.08 0.10 -0.09 -0.04 1.64 1.52 4cmsA1 LEU 128 HB3 -0.06 -0.16 -0.17 -0.04 1.64 1.21 4cmsA1 LEU 128 HG -0.20 -0.01 -0.00 -0.04 1.64 1.39 4cmsA1 LEU 128 HD13 -0.24 0.00 -0.10 -0.04 0.93 0.56 4cmsA1 LEU 128 HD23 -0.65 -0.00 -0.23 -0.04 0.89 -0.04 4cmsA1 ALA 129 H -0.00 0.86 -0.04 -0.55 8.40 8.67 4cmsA1 ALA 129 HA 0.03 -0.18 0.29 -0.75 4.34 3.72 4cmsA1 ALA 129 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 4cmsA1 SER 130 H 0.03 -0.04 0.06 -0.55 8.46 7.97 4cmsA1 SER 130 HA -0.01 0.11 0.64 -0.75 4.49 4.48 4cmsA1 SER 130 HB2 0.02 -0.07 0.04 -0.04 3.95 3.90 4cmsA1 SER 130 HB3 -0.00 0.10 0.12 -0.04 3.93 4.11 4cmsA1 GLU 131 H -0.07 0.10 0.13 -0.55 8.60 8.21 4cmsA1 GLU 131 HA -0.19 0.08 0.61 -0.75 4.29 4.03 4cmsA1 GLU 131 HB2 -0.18 0.02 0.15 -0.04 2.09 2.04 4cmsA1 GLU 131 HB3 -0.28 0.01 0.15 -0.04 1.99 1.82 4cmsA1 GLU 131 HG2 -1.08 0.01 -0.05 -0.04 2.34 1.17 4cmsA1 GLU 131 HG3 -0.35 0.01 0.07 -0.04 2.34 2.02 4cmsA1 TYR 132 H -0.23 0.15 0.13 -0.55 8.29 7.79 4cmsA1 TYR 132 HA -0.01 -0.00 0.32 -0.75 4.56 4.12 4cmsA1 TYR 132 HB2 -0.04 0.14 0.16 -0.04 3.06 3.28 4cmsA1 TYR 132 HB3 -0.04 -0.04 0.16 -0.04 2.98 3.01 4cmsA1 TYR 132 HD2 -0.02 0.07 -0.04 -0.04 7.15 7.12 4cmsA1 TYR 132 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 4cmsA1 SER 133 H 0.02 0.47 -0.55 -0.55 8.46 7.86 4cmsA1 SER 133 HA 0.04 0.08 0.70 -0.75 4.49 4.56 4cmsA1 SER 133 HB2 0.04 0.01 -0.15 -0.04 3.95 3.81 4cmsA1 SER 133 HB3 0.03 0.02 -0.05 -0.04 3.93 3.90 4cmsA1 ILE 134 H 0.06 0.19 0.11 -0.55 8.25 8.06 4cmsA1 ILE 134 HA 0.04 0.14 0.69 -0.75 4.18 4.30 4cmsA1 ILE 134 HB 0.08 -0.04 0.17 -0.04 1.89 2.05 4cmsA1 ILE 134 HG12 0.05 0.01 -0.03 -0.04 1.49 1.48 4cmsA1 ILE 134 HG13 0.06 -0.03 -0.37 -0.04 1.21 0.83 4cmsA1 ILE 134 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 4cmsA1 ILE 134 HD13 0.10 0.01 -0.03 -0.04 0.88 0.92 4cmsA1 PRO 135 HA 0.05 0.16 0.62 -0.51 4.44 4.76 4cmsA1 PRO 135 HB2 0.05 -0.23 0.07 -0.04 2.28 2.13 4cmsA1 PRO 135 HB3 0.05 0.17 0.10 -0.04 2.02 2.30 4cmsA1 PRO 135 HG2 0.04 -0.02 -0.03 -0.04 2.03 1.97 4cmsA1 PRO 135 HG3 0.04 0.10 -0.02 -0.04 2.03 2.11 4cmsA1 PRO 135 HD2 0.03 0.05 0.23 -0.04 3.68 3.95 4cmsA1 PRO 135 HD3 0.04 0.31 0.14 -0.04 3.65 4.10 4cmsA1 VAL 136 H -0.00 0.23 0.18 -0.55 8.24 8.10 4cmsA1 VAL 136 HA -0.02 0.09 0.51 -0.75 4.13 3.96 4cmsA1 VAL 136 HB -0.11 -0.02 0.14 -0.04 2.12 2.09 4cmsA1 VAL 136 HG13 -0.11 -0.00 -0.17 -0.04 0.97 0.64 4cmsA1 VAL 136 HG23 -0.39 0.02 0.03 -0.04 0.95 0.58 4cmsA1 PHE 137 H 0.10 0.17 -0.16 -0.55 8.34 7.90 4cmsA1 PHE 137 HA -0.05 0.07 0.36 -0.75 4.62 4.25 4cmsA1 PHE 137 HB2 -0.17 0.03 0.03 -0.04 3.15 3.00 4cmsA1 PHE 137 HB3 -0.03 0.06 -0.03 -0.04 3.06 3.02 4cmsA1 PHE 137 HD2 0.03 0.02 -0.11 -0.04 7.28 7.17 4cmsA1 PHE 137 HE2 0.14 -0.02 -0.14 -0.04 7.38 7.33 4cmsA1 PHE 137 HZ 0.18 0.08 -0.08 -0.04 7.32 7.46 4cmsA1 ASP 138 H 0.06 0.08 -0.31 -0.55 8.40 7.69 4cmsA1 ASP 138 HA -0.05 0.05 0.54 -0.75 4.63 4.42 4cmsA1 ASP 138 HB2 0.02 0.14 0.09 -0.04 2.71 2.91 4cmsA1 ASP 138 HB3 -0.00 0.02 -0.04 -0.04 2.70 2.63 4cmsA1 ASN 139 H -0.02 0.48 -0.10 -0.55 8.53 8.33 4cmsA1 ASN 139 HA -0.05 0.03 0.54 -0.75 4.76 4.52 4cmsA1 ASN 139 HB2 -0.02 0.10 0.06 -0.04 2.88 2.98 4cmsA1 ASN 139 HB3 -0.03 -0.00 -0.18 -0.04 2.79 2.54 4cmsA1 ASN 139 HD21 0.08 -0.04 0.03 -0.04 7.03 7.05 4cmsA1 ASN 139 HD22 0.05 -0.01 -0.04 -0.04 7.74 7.70 4cmsA1 MET 140 H -0.14 0.46 -0.26 -0.55 8.47 7.97 4cmsA1 MET 140 HA -0.11 0.07 0.34 -0.75 4.52 4.06 4cmsA1 MET 140 HB2 -0.46 0.10 0.07 -0.04 2.15 1.82 4cmsA1 MET 140 HB3 -0.22 -0.06 -0.17 -0.04 2.03 1.54 4cmsA1 MET 140 HG2 -0.06 -0.02 -0.08 -0.04 2.63 2.44 4cmsA1 MET 140 HG3 -0.07 0.34 0.03 -0.04 2.56 2.82 4cmsA1 MET 140 HE3 0.02 0.00 -0.11 -0.04 2.10 1.96 4cmsA1 MET 141 H -0.34 0.52 -0.20 -0.55 8.47 7.90 4cmsA1 MET 141 HA -0.21 0.00 0.52 -0.75 4.52 4.08 4cmsA1 MET 141 HB2 -0.18 0.19 0.21 -0.04 2.15 2.34 4cmsA1 MET 141 HB3 -0.10 -0.03 -0.05 -0.04 2.03 1.81 4cmsA1 MET 141 HG2 -0.27 -0.08 0.01 -0.04 2.63 2.24 4cmsA1 MET 141 HG3 -0.80 0.20 0.03 -0.04 2.56 1.96 4cmsA1 MET 141 HE3 0.06 -0.00 -0.06 -0.04 2.10 2.05 4cmsA1 ASN 142 H -0.16 0.57 -0.05 -0.55 8.53 8.35 4cmsA1 ASN 142 HA -0.16 0.01 0.37 -0.75 4.76 4.22 4cmsA1 ASN 142 HB2 -0.10 0.07 0.20 -0.04 2.88 3.01 4cmsA1 ASN 142 HB3 -0.10 -0.02 -0.05 -0.04 2.79 2.58 4cmsA1 ASN 142 HD21 -0.01 -0.06 -0.05 -0.04 7.03 6.86 4cmsA1 ASN 142 HD22 -0.02 -0.01 -0.07 -0.04 7.74 7.60 4cmsA1 ARG 143 H -0.22 0.28 -0.41 -0.55 8.46 7.56 4cmsA1 ARG 143 HA -0.30 0.13 0.72 -0.75 4.34 4.14 4cmsA1 ARG 143 HB2 -0.10 0.04 0.02 -0.04 1.90 1.82 4cmsA1 ARG 143 HB3 -0.06 -0.02 0.09 -0.04 1.80 1.77 4cmsA1 ARG 143 HG2 -0.06 -0.04 -0.01 -0.04 1.67 1.52 4cmsA1 ARG 143 HG3 -0.11 -0.10 -0.17 -0.04 1.67 1.25 4cmsA1 ARG 143 HD2 -0.06 0.31 -0.06 -0.04 3.22 3.37 4cmsA1 ARG 143 HD3 -0.04 -0.08 -0.04 -0.04 3.22 3.02 4cmsA1 HIS 144 H -0.49 0.37 -0.39 -0.55 8.41 7.35 4cmsA1 HIS 144 HA -0.03 0.01 0.36 -0.75 4.63 4.22 4cmsA1 HIS 144 HB2 -0.01 0.10 0.16 -0.04 3.26 3.48 4cmsA1 HIS 144 HB3 -0.00 -0.00 0.14 -0.04 3.20 3.29 4cmsA1 HIS 144 HD2 -0.01 0.04 -0.23 -0.04 6.97 6.73 4cmsA1 HIS 144 HE1 -0.00 -0.06 -0.01 -0.04 7.75 7.63 4cmsA1 LEU 145 H -0.07 0.74 -0.07 -0.55 8.37 8.42 4cmsA1 LEU 145 HA 0.02 0.21 0.75 -0.75 4.35 4.58 4cmsA1 LEU 145 HB2 -0.05 -0.10 0.00 -0.04 1.64 1.45 4cmsA1 LEU 145 HB3 -0.00 -0.11 0.05 -0.04 1.64 1.53 4cmsA1 LEU 145 HG -0.06 0.05 -0.08 -0.04 1.64 1.51 4cmsA1 LEU 145 HD13 -0.03 -0.05 -0.10 -0.04 0.93 0.70 4cmsA1 LEU 145 HD23 0.00 0.02 -0.02 -0.04 0.89 0.86 4cmsA1 VAL 146 H -0.02 0.16 -0.14 -0.55 8.24 7.69 4cmsA1 VAL 146 HA 0.05 0.20 0.90 -0.75 4.13 4.53 4cmsA1 VAL 146 HB 0.12 0.09 -0.04 -0.04 2.12 2.24 4cmsA1 VAL 146 HG13 0.10 -0.02 -0.16 -0.04 0.97 0.84 4cmsA1 VAL 146 HG23 -0.11 -0.02 -0.19 -0.04 0.95 0.59 4cmsA1 ALA 147 H 0.08 0.96 0.37 -0.55 8.40 9.26 4cmsA1 ALA 147 HA 0.05 0.06 0.24 -0.75 4.34 3.94 4cmsA1 ALA 147 HB3 0.06 0.02 -0.07 -0.04 1.41 1.38 4cmsA1 GLN 148 H 0.12 0.18 0.17 -0.55 8.47 8.40 4cmsA1 GLN 148 HA 0.09 0.33 0.90 -0.75 4.36 4.92 4cmsA1 GLN 148 HB2 0.11 -0.10 -0.11 -0.04 2.15 2.02 4cmsA1 GLN 148 HB3 0.08 -0.08 0.14 -0.04 2.02 2.12 4cmsA1 GLN 148 HG2 0.06 0.08 -0.14 -0.04 2.40 2.36 4cmsA1 GLN 148 HG3 0.08 0.04 -0.31 -0.04 2.39 2.16 4cmsA1 GLN 148 HE21 0.10 -0.10 -0.07 -0.04 6.97 6.86 4cmsA1 GLN 148 HE22 0.08 0.14 0.00 -0.04 7.69 7.87 4cmsA1 ASP 149 H 0.11 0.18 0.10 -0.55 8.40 8.24 4cmsA1 ASP 149 HA 0.25 0.23 0.69 -0.75 4.63 5.05 4cmsA1 ASP 149 HB2 0.13 -0.07 0.20 -0.04 2.71 2.93 4cmsA1 ASP 149 HB3 0.19 -0.01 0.14 -0.04 2.70 2.97 4cmsA1 LEU 150 H 0.34 0.62 -0.26 -0.55 8.37 8.52 4cmsA1 LEU 150 HA 0.22 0.19 1.03 -0.75 4.35 5.03 4cmsA1 LEU 150 HB2 0.07 0.15 -0.05 -0.04 1.64 1.77 4cmsA1 LEU 150 HB3 0.13 -0.14 -0.12 -0.04 1.64 1.47 4cmsA1 LEU 150 HG 0.16 -0.13 -0.36 -0.04 1.64 1.26 4cmsA1 LEU 150 HD13 0.14 -0.01 -0.56 -0.04 0.93 0.45 4cmsA1 LEU 150 HD23 0.12 -0.00 -0.23 -0.04 0.89 0.74 4cmsA1 PHE 151 H -0.34 0.47 0.42 -0.55 8.34 8.34 4cmsA1 PHE 151 HA -0.04 0.22 0.99 -0.75 4.62 5.04 4cmsA1 PHE 151 HB2 -0.24 0.09 0.19 -0.04 3.15 3.15 4cmsA1 PHE 151 HB3 -0.42 -0.07 0.14 -0.04 3.06 2.66 4cmsA1 PHE 151 HD2 -0.71 -0.01 -0.12 -0.04 7.28 6.39 4cmsA1 PHE 151 HE2 -0.66 -0.01 -0.04 -0.04 7.38 6.63 4cmsA1 PHE 151 HZ -0.66 0.16 0.06 -0.04 7.32 6.83 4cmsA1 SER 152 H 0.08 0.69 0.48 -0.55 8.46 9.17 4cmsA1 SER 152 HA -0.22 0.22 0.98 -0.75 4.49 4.71 4cmsA1 SER 152 HB2 0.08 -0.05 0.20 -0.04 3.95 4.14 4cmsA1 SER 152 HB3 -0.20 -0.03 -0.00 -0.04 3.93 3.66 4cmsA1 VAL 153 H -0.29 0.58 0.35 -0.55 8.24 8.34 4cmsA1 VAL 153 HA -0.08 0.24 1.05 -0.75 4.13 4.58 4cmsA1 VAL 153 HB -0.04 -0.01 0.22 -0.04 2.12 2.25 4cmsA1 VAL 153 HG13 -0.13 -0.01 -0.19 -0.04 0.97 0.60 4cmsA1 VAL 153 HG23 0.05 -0.00 -0.09 -0.04 0.95 0.87 4cmsA1 TYR 154 H -0.00 0.64 0.28 -0.55 8.29 8.65 4cmsA1 TYR 154 HA -0.03 0.16 0.71 -0.75 4.56 4.64 4cmsA1 TYR 154 HB2 0.07 -0.01 0.02 -0.04 3.06 3.09 4cmsA1 TYR 154 HB3 -0.37 -0.00 0.20 -0.04 2.98 2.76 4cmsA1 TYR 154 HD2 -0.20 0.05 -0.05 -0.04 7.15 6.92 4cmsA1 TYR 154 HE2 -0.09 0.01 -0.14 -0.04 6.85 6.59 4cmsA1 MET 155 H -0.39 0.36 -0.07 -0.55 8.47 7.82 4cmsA1 MET 155 HA -0.48 0.05 0.73 -0.75 4.52 4.07 4cmsA1 MET 155 HB2 -0.40 0.07 -0.13 -0.04 2.15 1.64 4cmsA1 MET 155 HB3 -0.60 0.04 -0.14 -0.04 2.03 1.28 4cmsA1 MET 155 HG2 -0.74 0.01 -0.10 -0.04 2.63 1.75 4cmsA1 MET 155 HG3 -0.39 -0.02 -0.29 -0.04 2.56 1.82 4cmsA1 MET 155 HE3 -0.30 -0.00 -0.04 -0.04 2.10 1.71 4cmsA1 ASP 156 H -0.38 0.04 -0.06 -0.55 8.40 7.45 4cmsA1 ASP 156 HA -0.39 0.24 0.56 -0.75 4.63 4.28 4cmsA1 ASP 156 HB2 -0.03 0.03 0.01 -0.04 2.71 2.68 4cmsA1 ASP 156 HB3 -0.04 -0.19 0.08 -0.04 2.70 2.51 4cmsA1 ARG 157 H -0.13 0.35 0.20 -0.55 8.46 8.34 4cmsA1 ARG 157 HA -0.05 0.14 0.55 -0.75 4.34 4.22 4cmsA1 ARG 157 HB2 -0.05 0.04 0.04 -0.04 1.90 1.89 4cmsA1 ARG 157 HB3 -0.09 0.18 0.13 -0.04 1.80 1.98 4cmsA1 ARG 157 HG2 -0.03 -0.08 0.19 -0.04 1.67 1.70 4cmsA1 ARG 157 HG3 -0.03 -0.01 0.01 -0.04 1.67 1.61 4cmsA1 ARG 157 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.15 4cmsA1 ARG 157 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.11 4cmsA1 ASN 158 H -0.02 0.10 -0.09 -0.55 8.53 7.97 4cmsA1 ASN 158 HA -0.01 0.14 0.26 -0.75 4.76 4.39 4cmsA1 ASN 158 HB2 0.02 -0.06 0.05 -0.04 2.88 2.85 4cmsA1 ASN 158 HB3 0.02 0.02 0.00 -0.04 2.79 2.79 4cmsA1 ASN 158 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 4cmsA1 ASN 158 HD22 0.02 -0.02 0.02 -0.04 7.74 7.73 4cmsA1 GLY 159 H -0.01 0.21 -1.19 -0.55 8.43 6.89 4cmsA1 GLY 159 HA2 -0.00 0.12 0.16 -0.51 4.01 3.79 4cmsA1 GLY 159 HA3 -0.02 0.07 0.28 -0.51 4.01 3.82 4cmsA1 GLN 161 H 0.02 -0.19 -0.05 -0.55 8.47 7.70 4cmsA1 GLN 161 HA 0.02 0.27 1.12 -0.75 4.36 5.02 4cmsA1 GLN 161 HB2 0.03 -0.03 -0.12 -0.04 2.15 1.99 4cmsA1 GLN 161 HB3 0.04 0.01 -0.04 -0.04 2.02 1.98 4cmsA1 GLN 161 HG2 0.01 0.22 0.10 -0.04 2.40 2.69 4cmsA1 GLN 161 HG3 0.01 0.09 -0.13 -0.04 2.39 2.32 4cmsA1 GLN 161 HE21 0.02 -0.04 0.02 -0.04 6.97 6.93 4cmsA1 GLN 161 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 4cmsA1 GLU 162 H 0.08 -0.07 0.12 -0.55 8.60 8.17 4cmsA1 GLU 162 HA 0.08 0.35 0.84 -0.75 4.29 4.81 4cmsA1 GLU 162 HB2 0.16 -0.05 0.08 -0.04 2.09 2.23 4cmsA1 GLU 162 HB3 0.15 0.03 0.15 -0.04 1.99 2.28 4cmsA1 GLU 162 HG2 0.07 -0.03 -0.22 -0.04 2.34 2.11 4cmsA1 GLU 162 HG3 0.09 0.00 -0.03 -0.04 2.34 2.36 4cmsA1 SER 163 H 0.02 -0.02 -0.15 -0.55 8.46 7.76 4cmsA1 SER 163 HA -0.06 0.10 0.50 -0.75 4.49 4.29 4cmsA1 SER 163 HB2 0.05 0.01 -0.04 -0.04 3.95 3.93 4cmsA1 SER 163 HB3 -0.13 0.14 0.23 -0.04 3.93 4.13 4cmsA1 MET 164 H -0.02 0.54 0.36 -0.55 8.47 8.80 4cmsA1 MET 164 HA 0.01 0.08 0.84 -0.75 4.52 4.69 4cmsA1 MET 164 HB2 0.05 0.17 -0.18 -0.04 2.15 2.14 4cmsA1 MET 164 HB3 -0.02 -0.10 0.03 -0.04 2.03 1.91 4cmsA1 MET 164 HG2 0.23 -0.05 -0.15 -0.04 2.63 2.62 4cmsA1 MET 164 HG3 0.08 0.04 -0.37 -0.04 2.56 2.27 4cmsA1 MET 164 HE3 0.11 0.04 -0.05 -0.04 2.10 2.15 4cmsA1 LEU 165 H -0.10 0.66 0.19 -0.55 8.37 8.57 4cmsA1 LEU 165 HA -0.09 0.25 0.90 -0.75 4.35 4.66 4cmsA1 LEU 165 HB2 -0.31 0.00 0.13 -0.04 1.64 1.42 4cmsA1 LEU 165 HB3 -0.43 0.11 0.21 -0.04 1.64 1.49 4cmsA1 LEU 165 HG -0.20 -0.01 -0.34 -0.04 1.64 1.05 4cmsA1 LEU 165 HD13 -0.21 0.02 -0.04 -0.04 0.93 0.65 4cmsA1 LEU 165 HD23 -0.84 -0.01 -0.08 -0.04 0.89 -0.09 4cmsA1 THR 166 H 0.02 0.73 0.29 -0.55 8.28 8.77 4cmsA1 THR 166 HA 0.06 0.22 0.94 -0.75 4.39 4.86 4cmsA1 THR 166 HB 0.14 0.01 0.12 -0.04 4.32 4.55 4cmsA1 THR 166 HG23 0.12 -0.02 -0.16 -0.04 1.22 1.12 4cmsA1 LEU 167 H 0.06 0.68 0.34 -0.55 8.37 8.91 4cmsA1 LEU 167 HA 0.16 0.12 1.06 -0.75 4.35 4.94 4cmsA1 LEU 167 HB2 0.10 -0.09 0.24 -0.04 1.64 1.85 4cmsA1 LEU 167 HB3 0.24 0.05 0.06 -0.04 1.64 1.95 4cmsA1 LEU 167 HG -0.02 -0.03 -0.14 -0.04 1.64 1.40 4cmsA1 LEU 167 HD13 0.04 0.00 -0.08 -0.04 0.93 0.85 4cmsA1 LEU 167 HD23 -0.11 0.01 -0.05 -0.04 0.89 0.70 4cmsA1 GLY 168 H 0.30 0.64 0.44 -0.55 8.43 9.26 4cmsA1 GLY 168 HA2 0.22 0.24 0.57 -0.51 4.01 4.53 4cmsA1 GLY 168 HA3 0.15 0.12 0.70 -0.51 4.01 4.47 4cmsA1 ALA 169 H 0.14 0.16 -0.48 -0.55 8.40 7.67 4cmsA1 ALA 169 HA 0.12 0.12 0.51 -0.75 4.34 4.34 4cmsA1 ALA 169 HB3 0.09 0.04 -0.15 -0.04 1.41 1.35 4cmsA1 ILE 170 H 0.13 0.28 0.06 -0.55 8.25 8.18 4cmsA1 ILE 170 HA 0.26 0.15 0.73 -0.75 4.18 4.55 4cmsA1 ILE 170 HB 0.18 0.01 -0.02 -0.04 1.89 2.02 4cmsA1 ILE 170 HG12 0.20 0.03 -0.20 -0.04 1.49 1.48 4cmsA1 ILE 170 HG13 0.19 -0.06 -0.44 -0.04 1.21 0.86 4cmsA1 ILE 170 HG23 0.29 -0.00 -0.26 -0.04 0.93 0.91 4cmsA1 ILE 170 HD13 0.34 0.00 -0.17 -0.04 0.88 1.01 4cmsA1 ASP 171 H 0.38 0.19 -0.04 -0.55 8.40 8.38 4cmsA1 ASP 171 HA -0.01 0.27 0.82 -0.75 4.63 4.96 4cmsA1 ASP 171 HB2 0.15 0.04 -0.15 -0.04 2.71 2.71 4cmsA1 ASP 171 HB3 0.06 -0.03 0.08 -0.04 2.70 2.77 4cmsA1 PRO 172 HA -0.75 0.08 0.16 -0.51 4.44 3.43 4cmsA1 PRO 172 HB2 -0.30 0.08 0.02 -0.04 2.28 2.03 4cmsA1 PRO 172 HB3 -0.22 0.05 0.05 -0.04 2.02 1.85 4cmsA1 PRO 172 HG2 -0.14 0.03 0.06 -0.04 2.03 1.93 4cmsA1 PRO 172 HG3 -0.07 0.06 0.03 -0.04 2.03 2.01 4cmsA1 PRO 172 HD2 -0.06 0.15 0.23 -0.04 3.68 3.97 4cmsA1 PRO 172 HD3 0.02 0.16 -0.07 -0.04 3.65 3.73 4cmsA1 SER 173 H -0.39 0.06 -0.52 -0.55 8.46 7.06 4cmsA1 SER 173 HA -0.34 0.14 0.42 -0.75 4.49 3.96 4cmsA1 SER 173 HB2 -0.31 0.02 0.08 -0.04 3.95 3.70 4cmsA1 SER 173 HB3 -0.34 -0.04 0.01 -0.04 3.93 3.52 4cmsA1 TYR 174 H -0.39 0.28 -0.31 -0.55 8.29 7.32 4cmsA1 TYR 174 HA -0.49 0.11 0.64 -0.75 4.56 4.06 4cmsA1 TYR 174 HB2 -0.55 0.14 0.00 -0.04 3.06 2.62 4cmsA1 TYR 174 HB3 -0.26 -0.04 -0.00 -0.04 2.98 2.63 4cmsA1 TYR 174 HD2 -0.25 0.04 -0.07 -0.04 7.15 6.83 4cmsA1 TYR 174 HE2 -0.12 -0.01 -0.09 -0.04 6.85 6.59 4cmsA1 TYR 175 H -0.47 0.26 -0.19 -0.55 8.29 7.34 4cmsA1 TYR 175 HA -0.10 0.14 0.66 -0.75 4.56 4.50 4cmsA1 TYR 175 HB2 -0.09 0.20 -0.08 -0.04 3.06 3.06 4cmsA1 TYR 175 HB3 -0.26 -0.07 -0.29 -0.04 2.98 2.32 4cmsA1 TYR 175 HD2 -0.54 0.05 -0.49 -0.04 7.15 6.14 4cmsA1 TYR 175 HE2 -0.17 -0.04 -0.40 -0.04 6.85 6.20 4cmsA1 THR 176 H 0.07 0.53 0.07 -0.55 8.28 8.41 4cmsA1 THR 176 HA -0.08 0.08 0.72 -0.75 4.39 4.36 4cmsA1 THR 176 HB -0.05 0.02 0.09 -0.04 4.32 4.34 4cmsA1 THR 176 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 4cmsA1 GLY 177 H -0.02 0.11 0.12 -0.55 8.43 8.09 4cmsA1 GLY 177 HA2 0.03 -0.03 0.33 -0.51 4.01 3.82 4cmsA1 GLY 177 HA3 0.07 0.11 0.66 -0.51 4.01 4.34 4cmsA1 SER 178 H -0.01 0.19 0.25 -0.55 8.46 8.35 4cmsA1 SER 178 HA 0.05 0.10 0.64 -0.75 4.49 4.53 4cmsA1 SER 178 HB2 -0.09 -0.00 0.05 -0.04 3.95 3.86 4cmsA1 SER 178 HB3 -0.10 0.07 0.06 -0.04 3.93 3.91 4cmsA1 LEU 179 H -0.24 0.08 0.09 -0.55 8.37 7.75 4cmsA1 LEU 179 HA -0.63 0.20 0.37 -0.75 4.35 3.53 4cmsA1 LEU 179 HB2 -0.40 -0.04 0.01 -0.04 1.64 1.17 4cmsA1 LEU 179 HB3 -1.15 -0.02 -0.30 -0.04 1.64 0.13 4cmsA1 LEU 179 HG -0.87 0.02 -0.23 -0.04 1.64 0.52 4cmsA1 LEU 179 HD13 -0.21 -0.01 -0.17 -0.04 0.93 0.49 4cmsA1 LEU 179 HD23 -0.62 -0.00 -0.39 -0.04 0.89 -0.17 4cmsA1 HIS 180 H -0.43 0.46 0.31 -0.55 8.41 8.21 4cmsA1 HIS 180 HA -0.14 0.16 0.94 -0.75 4.63 4.84 4cmsA1 HIS 180 HB2 -0.01 -0.01 0.09 -0.04 3.26 3.29 4cmsA1 HIS 180 HB3 -0.02 0.04 0.06 -0.04 3.20 3.24 4cmsA1 HIS 180 HD2 -0.03 -0.01 -0.07 -0.04 6.97 6.82 4cmsA1 HIS 180 HE1 -0.06 -0.05 0.07 -0.04 7.75 7.66 4cmsA1 TRP 181 H 0.14 0.14 0.12 -0.55 7.97 7.83 4cmsA1 TRP 181 HA -0.07 0.27 1.01 -0.75 4.62 5.08 4cmsA1 TRP 181 HB2 -0.00 -0.00 0.06 -0.04 3.23 3.24 4cmsA1 TRP 181 HB3 -0.02 0.01 -0.07 -0.04 3.23 3.11 4cmsA1 TRP 181 HD1 -0.01 0.03 -0.03 -0.04 7.22 7.17 4cmsA1 TRP 181 HE1 -0.03 0.01 -0.11 -0.04 10.20 10.02 4cmsA1 TRP 181 HE3 -0.07 0.05 -0.59 -0.04 7.59 6.94 4cmsA1 TRP 181 HZ2 -0.03 0.00 -0.15 -0.04 7.44 7.23 4cmsA1 TRP 181 HZ3 -0.11 0.01 -0.28 -0.04 7.13 6.70 4cmsA1 TRP 181 HH2 -0.05 -0.01 -0.19 -0.04 7.19 6.89 4cmsA1 VAL 182 H 0.16 0.86 0.36 -0.55 8.24 9.07 4cmsA1 VAL 182 HA 0.02 0.20 0.97 -0.75 4.13 4.57 4cmsA1 VAL 182 HB -0.39 -0.07 0.07 -0.04 2.12 1.69 4cmsA1 VAL 182 HG13 -0.28 0.01 -0.09 -0.04 0.97 0.58 4cmsA1 VAL 182 HG23 -0.22 0.04 -0.33 -0.04 0.95 0.40 4cmsA1 PRO 183 HA 0.11 0.13 0.61 -0.51 4.44 4.78 4cmsA1 PRO 183 HB2 0.07 0.01 0.01 -0.04 2.28 2.33 4cmsA1 PRO 183 HB3 0.06 0.09 0.12 -0.04 2.02 2.25 4cmsA1 PRO 183 HG2 0.06 -0.01 0.12 -0.04 2.03 2.16 4cmsA1 PRO 183 HG3 0.06 0.05 0.07 -0.04 2.03 2.18 4cmsA1 PRO 183 HD2 0.04 0.05 0.27 -0.04 3.68 4.00 4cmsA1 PRO 183 HD3 0.08 0.27 0.15 -0.04 3.65 4.10 4cmsA1 VAL 184 H 0.16 0.41 0.33 -0.55 8.24 8.58 4cmsA1 VAL 184 HA 0.24 0.27 0.84 -0.75 4.13 4.73 4cmsA1 VAL 184 HB 0.14 0.19 0.13 -0.04 2.12 2.54 4cmsA1 VAL 184 HG13 -0.05 -0.03 -0.19 -0.04 0.97 0.66 4cmsA1 VAL 184 HG23 0.46 -0.04 -0.13 -0.04 0.95 1.21 4cmsA1 THR 185 H 0.12 0.39 0.21 -0.55 8.28 8.44 4cmsA1 THR 185 HA 0.03 0.17 0.69 -0.75 4.39 4.52 4cmsA1 THR 185 HB 0.02 0.00 -0.04 -0.04 4.32 4.27 4cmsA1 THR 185 HG23 0.07 0.03 -0.01 -0.04 1.22 1.26 4cmsA1 VAL 186 H -0.01 0.18 0.03 -0.55 8.24 7.89 4cmsA1 VAL 186 HA -0.08 0.15 0.77 -0.75 4.13 4.22 4cmsA1 VAL 186 HB -0.01 -0.07 0.08 -0.04 2.12 2.07 4cmsA1 VAL 186 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.80 4cmsA1 VAL 186 HG23 -0.00 0.02 -0.20 -0.04 0.95 0.72 4cmsA1 GLN 187 H -0.24 0.23 0.02 -0.55 8.47 7.93 4cmsA1 GLN 187 HA -0.89 0.16 0.56 -0.75 4.36 3.43 4cmsA1 GLN 187 HB2 -0.49 0.00 0.19 -0.04 2.15 1.82 4cmsA1 GLN 187 HB3 -1.78 -0.01 0.07 -0.04 2.02 0.27 4cmsA1 GLN 187 HG2 -0.55 0.02 -0.07 -0.04 2.40 1.76 4cmsA1 GLN 187 HG3 -0.30 -0.04 -0.20 -0.04 2.39 1.80 4cmsA1 GLN 187 HE21 -0.04 -0.00 0.00 -0.04 6.97 6.89 4cmsA1 GLN 187 HE22 -0.06 0.13 -0.02 -0.04 7.69 7.69 4cmsA1 GLN 188 H -0.25 0.50 0.14 -0.55 8.47 8.32 4cmsA1 GLN 188 HA -0.10 0.00 0.38 -0.75 4.36 3.88 4cmsA1 GLN 188 HB2 -0.04 -0.05 0.01 -0.04 2.15 2.03 4cmsA1 GLN 188 HB3 -0.21 0.03 -0.05 -0.04 2.02 1.75 4cmsA1 GLN 188 HG2 -0.09 -0.00 -0.05 -0.04 2.40 2.22 4cmsA1 GLN 188 HG3 -0.12 0.21 -0.24 -0.04 2.39 2.20 4cmsA1 GLN 188 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.84 4cmsA1 GLN 188 HE22 -0.05 0.02 -0.09 -0.04 7.69 7.53 4cmsA1 TYR 189 H 0.06 0.13 0.11 -0.55 8.29 8.03 4cmsA1 TYR 189 HA 0.15 0.17 0.75 -0.75 4.56 4.87 4cmsA1 TYR 189 HB2 0.04 -0.01 -0.04 -0.04 3.06 3.01 4cmsA1 TYR 189 HB3 0.13 0.01 -0.02 -0.04 2.98 3.06 4cmsA1 TYR 189 HD2 0.08 -0.02 0.02 -0.04 7.15 7.19 4cmsA1 TYR 189 HE2 0.05 0.10 0.01 -0.04 6.85 6.98 4cmsA1 TRP 190 H 0.63 0.24 0.11 -0.55 7.97 8.41 4cmsA1 TRP 190 HA 0.33 0.15 0.85 -0.75 4.62 5.19 4cmsA1 TRP 190 HB2 0.34 0.05 0.34 -0.04 3.23 3.92 4cmsA1 TRP 190 HB3 0.36 0.03 0.15 -0.04 3.23 3.72 4cmsA1 TRP 190 HD1 0.21 0.14 0.14 -0.04 7.22 7.67 4cmsA1 TRP 190 HE1 0.12 0.49 0.29 -0.04 10.20 11.05 4cmsA1 TRP 190 HE3 0.29 0.02 -0.07 -0.04 7.59 7.80 4cmsA1 TRP 190 HZ2 0.09 0.05 -0.09 -0.04 7.44 7.44 4cmsA1 TRP 190 HZ3 0.18 0.08 -0.11 -0.04 7.13 7.25 4cmsA1 TRP 190 HH2 0.08 -0.07 -0.48 -0.04 7.19 6.67 4cmsA1 GLN 191 H 0.19 0.36 0.17 -0.55 8.47 8.65 4cmsA1 GLN 191 HA -0.12 0.38 0.87 -0.75 4.36 4.74 4cmsA1 GLN 191 HB2 0.09 -0.08 -0.07 -0.04 2.15 2.04 4cmsA1 GLN 191 HB3 0.04 -0.02 0.18 -0.04 2.02 2.18 4cmsA1 GLN 191 HG2 -0.04 0.01 0.00 -0.04 2.40 2.33 4cmsA1 GLN 191 HG3 -0.08 0.03 -0.08 -0.04 2.39 2.22 4cmsA1 GLN 191 HE21 0.01 0.02 -0.06 -0.04 6.97 6.90 4cmsA1 GLN 191 HE22 -0.00 0.00 -0.05 -0.04 7.69 7.60 4cmsA1 PHE 192 H -0.44 0.60 0.47 -0.55 8.34 8.42 4cmsA1 PHE 192 HA 0.03 0.03 0.66 -0.75 4.62 4.60 4cmsA1 PHE 192 HB2 0.02 0.02 0.12 -0.04 3.15 3.26 4cmsA1 PHE 192 HB3 0.06 0.14 -0.06 -0.04 3.06 3.16 4cmsA1 PHE 192 HD2 0.01 0.03 -0.43 -0.04 7.28 6.85 4cmsA1 PHE 192 HE2 -0.15 -0.02 -0.18 -0.04 7.38 6.98 4cmsA1 PHE 192 HZ -0.34 -0.00 -0.19 -0.04 7.32 6.75 4cmsA1 THR 193 H 0.22 0.22 0.19 -0.55 8.28 8.36 4cmsA1 THR 193 HA 0.04 0.22 0.90 -0.75 4.39 4.79 4cmsA1 THR 193 HB 0.08 -0.05 0.16 -0.04 4.32 4.46 4cmsA1 THR 193 HG23 0.03 0.03 -0.10 -0.04 1.22 1.13 4cmsA1 VAL 194 H -0.01 0.68 0.39 -0.55 8.24 8.76 4cmsA1 VAL 194 HA 0.06 0.11 0.91 -0.75 4.13 4.45 4cmsA1 VAL 194 HB -0.15 -0.00 0.07 -0.04 2.12 2.00 4cmsA1 VAL 194 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.78 4cmsA1 VAL 194 HG23 -0.04 -0.00 -0.12 -0.04 0.95 0.75 4cmsA1 ASP 195 H -0.00 0.75 0.43 -0.55 8.40 9.03 4cmsA1 ASP 195 HA -0.01 0.10 0.55 -0.75 4.63 4.51 4cmsA1 ASP 195 HB2 -0.01 0.07 0.13 -0.04 2.71 2.86 4cmsA1 ASP 195 HB3 -0.01 -0.01 -0.02 -0.04 2.70 2.62 4cmsA1 SER 196 H -0.07 0.26 0.31 -0.55 8.46 8.41 4cmsA1 SER 196 HA -0.12 0.38 0.48 -0.75 4.49 4.48 4cmsA1 SER 196 HB2 -0.08 0.02 0.05 -0.04 3.95 3.89 4cmsA1 SER 196 HB3 -0.06 0.08 -0.19 -0.04 3.93 3.72 4cmsA1 VAL 197 H -0.21 0.54 0.12 -0.55 8.24 8.14 4cmsA1 VAL 197 HA -0.43 0.31 0.73 -0.75 4.13 3.98 4cmsA1 VAL 197 HB -0.38 -0.09 0.00 -0.04 2.12 1.61 4cmsA1 VAL 197 HG13 -0.65 0.02 -0.19 -0.04 0.97 0.10 4cmsA1 VAL 197 HG23 -0.99 0.00 -0.21 -0.04 0.95 -0.29 4cmsA1 THR 198 H -0.24 0.54 0.24 -0.55 8.28 8.27 4cmsA1 THR 198 HA -0.10 0.34 0.88 -0.75 4.39 4.75 4cmsA1 THR 198 HB -0.06 -0.08 -0.20 -0.04 4.32 3.94 4cmsA1 THR 198 HG23 -0.07 -0.01 -0.44 -0.04 1.22 0.65 4cmsA1 ILE 199 H -0.07 0.68 0.26 -0.55 8.25 8.58 4cmsA1 ILE 199 HA -0.04 0.24 0.45 -0.75 4.18 4.08 4cmsA1 ILE 199 HB -0.05 -0.01 0.18 -0.04 1.89 1.97 4cmsA1 ILE 199 HG12 -0.05 0.09 -0.06 -0.04 1.49 1.43 4cmsA1 ILE 199 HG13 -0.11 -0.08 -0.13 -0.04 1.21 0.86 4cmsA1 ILE 199 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.76 4cmsA1 ILE 199 HD13 -0.10 0.02 -0.07 -0.04 0.88 0.69 4cmsA1 SER 200 H -0.01 0.22 0.06 -0.55 8.46 8.18 4cmsA1 SER 200 HA -0.00 0.05 0.31 -0.75 4.49 4.09 4cmsA1 SER 200 HB2 -0.01 0.12 0.07 -0.04 3.95 4.10 4cmsA1 SER 200 HB3 -0.00 0.02 0.16 -0.04 3.93 4.07 4cmsA1 GLY 201 H -0.03 0.05 -0.23 -0.55 8.43 7.68 4cmsA1 GLY 201 HA2 -0.03 -0.03 0.22 -0.51 4.01 3.66 4cmsA1 GLY 201 HA3 -0.02 0.12 0.41 -0.51 4.01 4.01 4cmsA1 VAL 202 H -0.03 0.36 -0.49 -0.55 8.24 7.52 4cmsA1 VAL 202 HA -0.03 0.16 0.89 -0.75 4.13 4.39 4cmsA1 VAL 202 HB -0.03 0.05 0.16 -0.04 2.12 2.25 4cmsA1 VAL 202 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.83 4cmsA1 VAL 202 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 4cmsA1 VAL 203 H -0.04 0.18 0.07 -0.55 8.24 7.90 4cmsA1 VAL 203 HA -0.08 0.27 0.77 -0.75 4.13 4.34 4cmsA1 VAL 203 HB -0.03 -0.01 0.18 -0.04 2.12 2.21 4cmsA1 VAL 203 HG13 -0.05 -0.03 -0.07 -0.04 0.97 0.77 4cmsA1 VAL 203 HG23 -0.04 0.00 -0.01 -0.04 0.95 0.86 4cmsA1 VAL 204 H -0.09 0.43 0.32 -0.55 8.24 8.35 4cmsA1 VAL 204 HA -0.04 0.13 0.60 -0.75 4.13 4.06 4cmsA1 VAL 204 HB -0.08 -0.02 -0.12 -0.04 2.12 1.86 4cmsA1 VAL 204 HG13 -0.07 0.03 -0.12 -0.04 0.97 0.78 4cmsA1 VAL 204 HG23 -0.13 -0.01 -0.22 -0.04 0.95 0.55 4cmsA1 ALA 205 H -0.08 0.40 0.15 -0.55 8.40 8.32 4cmsA1 ALA 205 HA 0.08 0.13 0.76 -0.75 4.34 4.57 4cmsA1 ALA 205 HB3 0.15 0.02 -0.12 -0.04 1.41 1.41 4cmsA1 CYS 206 H 0.15 0.17 0.09 -0.55 8.50 8.36 4cmsA1 CYS 206 HA 0.08 0.14 0.16 -0.75 4.58 4.21 4cmsA1 CYS 206 HB2 -0.42 0.01 -0.24 -0.04 2.97 2.28 4cmsA1 CYS 206 HB3 -0.27 -0.05 -0.48 -0.04 2.97 2.13 4cmsA1 GLU 207 H 0.02 -0.03 -0.20 -0.55 8.60 7.85 4cmsA1 GLU 207 HA -0.02 0.03 0.59 -0.75 4.29 4.13 4cmsA1 GLU 207 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 4cmsA1 GLU 207 HB3 -0.00 0.04 0.01 -0.04 1.99 2.00 4cmsA1 GLU 207 HG2 -0.02 0.04 -0.14 -0.04 2.34 2.17 4cmsA1 GLU 207 HG3 -0.01 -0.16 -0.53 -0.04 2.34 1.60 4cmsA1 GLY 208 H -0.02 0.10 0.22 -0.55 8.43 8.19 4cmsA1 GLY 208 HA2 -0.01 -0.05 0.39 -0.51 4.01 3.83 4cmsA1 GLY 208 HA3 0.00 0.05 0.51 -0.51 4.01 4.06 4cmsA1 GLY 209 H -0.02 0.33 -0.27 -0.55 8.43 7.91 4cmsA1 GLY 209 HA2 -0.03 0.20 0.48 -0.51 4.01 4.16 4cmsA1 GLY 209 HA3 -0.00 0.07 0.83 -0.51 4.01 4.40 4cmsA1 CYS 210 H -0.01 0.50 0.29 -0.55 8.50 8.73 4cmsA1 CYS 210 HA 0.05 0.13 0.77 -0.75 4.58 4.77 4cmsA1 CYS 210 HB2 0.20 0.07 0.14 -0.04 2.97 3.35 4cmsA1 CYS 210 HB3 0.08 0.06 -0.20 -0.04 2.97 2.87 4cmsA1 GLN 211 H 0.08 0.21 0.23 -0.55 8.47 8.44 4cmsA1 GLN 211 HA -0.03 0.23 0.92 -0.75 4.36 4.73 4cmsA1 GLN 211 HB2 0.02 -0.00 0.15 -0.04 2.15 2.27 4cmsA1 GLN 211 HB3 -0.02 0.00 0.07 -0.04 2.02 2.03 4cmsA1 GLN 211 HG2 0.02 -0.01 -0.06 -0.04 2.40 2.30 4cmsA1 GLN 211 HG3 0.01 0.01 -0.02 -0.04 2.39 2.34 4cmsA1 GLN 211 HE21 0.03 -0.03 -0.15 -0.04 6.97 6.78 4cmsA1 GLN 211 HE22 0.02 0.00 -0.18 -0.04 7.69 7.49 4cmsA1 ALA 212 H -0.23 0.55 0.45 -0.55 8.40 8.63 4cmsA1 ALA 212 HA -0.04 0.25 0.94 -0.75 4.34 4.74 4cmsA1 ALA 212 HB3 -0.32 -0.00 -0.10 -0.04 1.41 0.95 4cmsA1 ILE 213 H -0.14 0.58 0.35 -0.55 8.25 8.49 4cmsA1 ILE 213 HA -0.14 0.33 1.05 -0.75 4.18 4.66 4cmsA1 ILE 213 HB 0.10 -0.00 -0.06 -0.04 1.89 1.88 4cmsA1 ILE 213 HG12 -0.13 0.05 0.08 -0.04 1.49 1.46 4cmsA1 ILE 213 HG13 0.00 -0.04 -0.36 -0.04 1.21 0.77 4cmsA1 ILE 213 HG23 -0.19 -0.00 -0.18 -0.04 0.93 0.51 4cmsA1 ILE 213 HD13 -0.30 -0.01 -0.07 -0.04 0.88 0.45 4cmsA1 LEU 214 H 0.20 0.63 0.29 -0.55 8.37 8.95 4cmsA1 LEU 214 HA 0.05 0.21 0.78 -0.75 4.35 4.64 4cmsA1 LEU 214 HB2 0.35 0.06 0.18 -0.04 1.64 2.20 4cmsA1 LEU 214 HB3 0.39 -0.09 0.16 -0.04 1.64 2.06 4cmsA1 LEU 214 HG 0.18 -0.04 -0.07 -0.04 1.64 1.67 4cmsA1 LEU 214 HD13 0.06 0.05 -0.00 -0.04 0.93 1.00 4cmsA1 LEU 214 HD23 -0.23 0.01 -0.03 -0.04 0.89 0.59 4cmsA1 ASP 215 H 0.08 0.72 0.11 -0.55 8.40 8.76 4cmsA1 ASP 215 HA 0.14 0.01 0.80 -0.75 4.63 4.82 4cmsA1 ASP 215 HB2 0.08 0.07 -0.30 -0.04 2.71 2.52 4cmsA1 ASP 215 HB3 0.06 0.05 -0.02 -0.04 2.70 2.74 4cmsA1 THR 216 H 0.06 0.15 0.11 -0.55 8.28 8.05 4cmsA1 THR 216 HA 0.03 0.15 0.48 -0.75 4.39 4.31 4cmsA1 THR 216 HB 0.00 0.09 0.15 -0.04 4.32 4.52 4cmsA1 THR 216 HG23 -0.05 0.02 0.01 -0.04 1.22 1.16 4cmsA1 GLY 217 H 0.10 -0.12 -0.43 -0.55 8.43 7.43 4cmsA1 GLY 217 HA2 0.14 0.23 0.49 -0.51 4.01 4.36 4cmsA1 GLY 217 HA3 0.14 -0.08 0.23 -0.51 4.01 3.79 4cmsA1 THR 218 H 0.10 0.31 -0.35 -0.55 8.28 7.79 4cmsA1 THR 218 HA 0.09 0.09 0.87 -0.75 4.39 4.69 4cmsA1 THR 218 HB 0.06 0.01 0.09 -0.04 4.32 4.44 4cmsA1 THR 218 HG23 0.03 0.04 -0.05 -0.04 1.22 1.19 4cmsA1 SER 219 H 0.09 0.15 0.18 -0.55 8.46 8.33 4cmsA1 SER 219 HA 0.11 0.12 0.88 -0.75 4.49 4.84 4cmsA1 SER 219 HB2 0.08 0.09 0.13 -0.04 3.95 4.21 4cmsA1 SER 219 HB3 0.13 0.13 0.23 -0.04 3.93 4.38 4cmsA1 LYS 220 H 0.04 -0.00 0.00 -0.55 8.42 7.91 4cmsA1 LYS 220 HA -0.00 0.25 0.75 -0.75 4.32 4.56 4cmsA1 LYS 220 HB2 0.01 -0.11 -0.17 -0.04 1.87 1.56 4cmsA1 LYS 220 HB3 -0.01 0.47 0.10 -0.04 1.79 2.31 4cmsA1 LYS 220 HG2 0.04 -0.19 -0.03 -0.04 1.46 1.24 4cmsA1 LYS 220 HG3 0.04 -0.02 -0.09 -0.04 1.46 1.35 4cmsA1 LYS 220 HD2 0.02 0.18 -0.10 -0.04 1.69 1.76 4cmsA1 LYS 220 HD3 0.02 -0.03 -0.12 -0.04 1.68 1.52 4cmsA1 LYS 220 HE2 0.05 0.10 -0.04 -0.04 2.99 3.06 4cmsA1 LYS 220 HE3 0.05 -0.10 -0.06 -0.04 2.99 2.84 4cmsA1 LEU 221 H -0.09 0.65 0.25 -0.55 8.37 8.63 4cmsA1 LEU 221 HA 0.04 0.14 0.88 -0.75 4.35 4.66 4cmsA1 LEU 221 HB2 -0.25 0.02 0.06 -0.04 1.64 1.43 4cmsA1 LEU 221 HB3 -0.25 -0.05 0.07 -0.04 1.64 1.36 4cmsA1 LEU 221 HG 0.03 -0.04 0.17 -0.04 1.64 1.76 4cmsA1 LEU 221 HD13 -0.06 -0.00 -0.10 -0.04 0.93 0.72 4cmsA1 LEU 221 HD23 0.57 0.01 -0.14 -0.04 0.89 1.29 4cmsA1 VAL 222 H 0.04 0.76 0.31 -0.55 8.24 8.79 4cmsA1 VAL 222 HA -0.06 0.33 0.83 -0.75 4.13 4.47 4cmsA1 VAL 222 HB -0.05 -0.05 0.15 -0.04 2.12 2.12 4cmsA1 VAL 222 HG13 -0.11 0.01 -0.24 -0.04 0.97 0.59 4cmsA1 VAL 222 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.72 4cmsA1 GLY 223 H -0.30 0.49 0.35 -0.55 8.43 8.43 4cmsA1 GLY 223 HA2 -0.93 0.25 0.58 -0.51 4.01 3.39 4cmsA1 GLY 223 HA3 -1.74 -0.03 0.26 -0.51 4.01 1.99 4cmsA1 PRO 224 HA -0.19 0.12 0.60 -0.51 4.44 4.46 4cmsA1 PRO 224 HB2 -0.09 -0.14 0.07 -0.04 2.28 2.08 4cmsA1 PRO 224 HB3 -0.11 0.16 0.12 -0.04 2.02 2.15 4cmsA1 PRO 224 HG2 0.00 -0.01 0.07 -0.04 2.03 2.04 4cmsA1 PRO 224 HG3 -0.15 0.22 -0.05 -0.04 2.03 2.00 4cmsA1 PRO 224 HD2 -0.92 0.01 0.10 -0.04 3.68 2.83 4cmsA1 PRO 224 HD3 -1.30 0.26 -0.04 -0.04 3.65 2.53 4cmsA1 SER 225 H -0.09 0.29 0.22 -0.55 8.46 8.33 4cmsA1 SER 225 HA -0.07 0.06 0.24 -0.75 4.49 3.96 4cmsA1 SER 225 HB2 -0.04 -0.08 0.14 -0.04 3.95 3.94 4cmsA1 SER 225 HB3 -0.02 0.05 -0.05 -0.04 3.93 3.87 4cmsA1 SER 226 H -0.05 0.07 -0.20 -0.55 8.46 7.74 4cmsA1 SER 226 HA -0.02 0.11 0.36 -0.75 4.49 4.18 4cmsA1 SER 226 HB2 -0.00 0.06 -0.05 -0.04 3.95 3.92 4cmsA1 SER 226 HB3 -0.01 0.07 0.08 -0.04 3.93 4.02 4cmsA1 ASP 227 H -0.03 0.10 -0.16 -0.55 8.40 7.77 4cmsA1 ASP 227 HA 0.02 0.18 0.53 -0.75 4.63 4.61 4cmsA1 ASP 227 HB2 0.06 0.06 0.14 -0.04 2.71 2.93 4cmsA1 ASP 227 HB3 0.28 -0.01 -0.00 -0.04 2.70 2.92 4cmsA1 ILE 228 H -0.12 0.83 -0.09 -0.55 8.25 8.32 4cmsA1 ILE 228 HA -0.09 0.01 0.23 -0.75 4.18 3.57 4cmsA1 ILE 228 HB -0.13 0.05 -0.21 -0.04 1.89 1.55 4cmsA1 ILE 228 HG12 -0.39 -0.06 -0.22 -0.04 1.49 0.77 4cmsA1 ILE 228 HG13 -0.25 0.10 -0.16 -0.04 1.21 0.85 4cmsA1 ILE 228 HG23 -0.09 -0.03 -0.40 -0.04 0.93 0.37 4cmsA1 ILE 228 HD13 0.00 -0.02 -0.16 -0.04 0.88 0.66 4cmsA1 LEU 229 H -0.08 0.50 -0.31 -0.55 8.37 7.94 4cmsA1 LEU 229 HA -0.19 0.07 0.84 -0.75 4.35 4.31 4cmsA1 LEU 229 HB2 -0.04 0.11 0.15 -0.04 1.64 1.82 4cmsA1 LEU 229 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.52 4cmsA1 LEU 229 HG 0.01 -0.03 0.06 -0.04 1.64 1.64 4cmsA1 LEU 229 HD13 -0.06 0.06 -0.10 -0.04 0.93 0.79 4cmsA1 LEU 229 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 4cmsA1 ASN 230 H -0.06 0.39 -0.13 -0.55 8.53 8.18 4cmsA1 ASN 230 HA -0.06 0.01 0.44 -0.75 4.76 4.40 4cmsA1 ASN 230 HB2 -0.04 0.14 0.25 -0.04 2.88 3.19 4cmsA1 ASN 230 HB3 -0.05 -0.03 0.04 -0.04 2.79 2.71 4cmsA1 ASN 230 HD21 -0.01 -0.07 0.03 -0.04 7.03 6.94 4cmsA1 ASN 230 HD22 -0.01 0.03 0.07 -0.04 7.74 7.79 4cmsA1 ILE 231 H -0.14 0.36 -0.33 -0.55 8.25 7.58 4cmsA1 ILE 231 HA -0.23 0.09 0.68 -0.75 4.18 3.96 4cmsA1 ILE 231 HB -0.36 0.06 0.01 -0.04 1.89 1.56 4cmsA1 ILE 231 HG12 -0.22 -0.01 -0.16 -0.04 1.49 1.06 4cmsA1 ILE 231 HG13 -0.11 0.15 -0.16 -0.04 1.21 1.05 4cmsA1 ILE 231 HG23 -1.00 -0.01 -0.14 -0.04 0.93 -0.26 4cmsA1 ILE 231 HD13 -0.06 -0.03 -0.20 -0.04 0.88 0.55 4cmsA1 GLN 232 H -0.26 0.44 -0.12 -0.55 8.47 7.99 4cmsA1 GLN 232 HA -0.19 0.01 0.52 -0.75 4.36 3.94 4cmsA1 GLN 232 HB2 -0.31 0.04 0.09 -0.04 2.15 1.93 4cmsA1 GLN 232 HB3 -0.43 0.04 0.01 -0.04 2.02 1.59 4cmsA1 GLN 232 HG2 -0.39 0.49 0.23 -0.04 2.40 2.69 4cmsA1 GLN 232 HG3 -1.12 -0.06 -0.01 -0.04 2.39 1.16 4cmsA1 GLN 232 HE21 -0.05 0.06 -0.03 -0.04 6.97 6.90 4cmsA1 GLN 232 HE22 -0.56 -0.03 -0.11 -0.04 7.69 6.95 4cmsA1 GLN 233 H -0.09 0.65 -0.02 -0.55 8.47 8.46 4cmsA1 GLN 233 HA 0.01 0.06 0.63 -0.75 4.36 4.30 4cmsA1 GLN 233 HB2 -0.03 0.03 0.08 -0.04 2.15 2.19 4cmsA1 GLN 233 HB3 0.00 -0.04 0.08 -0.04 2.02 2.02 4cmsA1 GLN 233 HG2 0.02 -0.04 0.06 -0.04 2.40 2.40 4cmsA1 GLN 233 HG3 -0.03 0.31 0.13 -0.04 2.39 2.76 4cmsA1 GLN 233 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 4cmsA1 GLN 233 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 4cmsA1 ALA 234 H -0.08 0.46 -0.25 -0.55 8.40 7.99 4cmsA1 ALA 234 HA -0.02 0.07 0.63 -0.75 4.34 4.26 4cmsA1 ALA 234 HB3 -0.07 -0.02 0.11 -0.04 1.41 1.39 4cmsA1 ILE 235 H -0.07 0.37 -0.25 -0.55 8.25 7.75 4cmsA1 ILE 235 HA 0.06 0.15 0.84 -0.75 4.18 4.48 4cmsA1 ILE 235 HB 0.21 -0.03 0.10 -0.04 1.89 2.12 4cmsA1 ILE 235 HG12 -0.08 0.17 0.13 -0.04 1.49 1.67 4cmsA1 ILE 235 HG13 0.09 -0.03 -0.25 -0.04 1.21 0.98 4cmsA1 ILE 235 HG23 -0.21 0.02 -0.09 -0.04 0.93 0.61 4cmsA1 ILE 235 HD13 0.09 -0.04 -0.08 -0.04 0.88 0.80 4cmsA1 GLY 236 H 0.02 0.31 -0.39 -0.55 8.43 7.82 4cmsA1 GLY 236 HA2 0.06 0.04 0.28 -0.51 4.01 3.87 4cmsA1 GLY 236 HA3 0.07 -0.01 0.57 -0.51 4.01 4.12 4cmsA1 ALA 237 H 0.06 0.60 0.09 -0.55 8.40 8.60 4cmsA1 ALA 237 HA 0.18 0.35 0.79 -0.75 4.34 4.91 4cmsA1 ALA 237 HB3 0.15 -0.06 -0.03 -0.04 1.41 1.43 4cmsA1 THR 238 H 0.19 0.46 0.22 -0.55 8.28 8.60 4cmsA1 THR 238 HA 0.19 0.12 0.74 -0.75 4.39 4.68 4cmsA1 THR 238 HB 0.05 0.02 0.01 -0.04 4.32 4.35 4cmsA1 THR 238 HG23 0.08 0.03 -0.08 -0.04 1.22 1.21 4cmsA1 GLN 239 H -0.10 0.11 0.13 -0.55 8.47 8.05 4cmsA1 GLN 239 HA -0.85 0.31 0.74 -0.75 4.36 3.80 4cmsA1 GLN 239 HB2 -0.29 -0.08 0.15 -0.04 2.15 1.88 4cmsA1 GLN 239 HB3 -0.22 -0.03 -0.06 -0.04 2.02 1.66 4cmsA1 GLN 239 HG2 -0.38 0.11 -0.09 -0.04 2.40 2.00 4cmsA1 GLN 239 HG3 -1.52 -0.01 -0.06 -0.04 2.39 0.76 4cmsA1 GLN 239 HE21 0.06 -0.06 -0.01 -0.04 6.97 6.92 4cmsA1 GLN 239 HE22 -0.01 0.07 -0.01 -0.04 7.69 7.69 4cmsA1 ASN 240 H -0.17 0.76 0.19 -0.55 8.53 8.76 4cmsA1 ASN 240 HA -0.01 0.16 0.75 -0.75 4.76 4.90 4cmsA1 ASN 240 HB2 0.05 0.10 0.02 -0.04 2.88 3.01 4cmsA1 ASN 240 HB3 0.04 -0.27 0.05 -0.04 2.79 2.57 4cmsA1 ASN 240 HD21 0.09 0.09 0.01 -0.04 7.03 7.18 4cmsA1 ASN 240 HD22 0.05 0.06 -0.03 -0.04 7.74 7.77 4cmsA1 GLN 241 H 0.02 0.20 0.18 -0.55 8.47 8.32 4cmsA1 GLN 241 HA -0.02 0.14 0.34 -0.75 4.36 4.07 4cmsA1 GLN 241 HB2 0.02 -0.00 0.17 -0.04 2.15 2.30 4cmsA1 GLN 241 HB3 0.02 0.04 -0.05 -0.04 2.02 1.99 4cmsA1 GLN 241 HG2 -0.02 0.03 0.10 -0.04 2.40 2.47 4cmsA1 GLN 241 HG3 -0.01 0.02 0.06 -0.04 2.39 2.42 4cmsA1 GLN 241 HE21 -0.03 0.00 0.00 -0.04 6.97 6.90 4cmsA1 GLN 241 HE22 -0.03 0.01 0.02 -0.04 7.69 7.65 4cmsA1 TYR 242 H 0.15 -0.01 -0.20 -0.55 8.29 7.68 4cmsA1 TYR 242 HA -0.03 0.15 0.53 -0.75 4.56 4.46 4cmsA1 TYR 242 HB2 -0.04 -0.07 0.05 -0.04 3.06 2.96 4cmsA1 TYR 242 HB3 -0.02 -0.02 -0.12 -0.04 2.98 2.78 4cmsA1 TYR 242 HD2 -0.04 -0.01 0.06 -0.04 7.15 7.12 4cmsA1 TYR 242 HE2 -0.04 0.01 0.01 -0.04 6.85 6.78 4cmsA1 GLY 243 H 0.04 0.36 -0.46 -0.55 8.43 7.83 4cmsA1 GLY 243 HA2 -0.03 0.07 0.28 -0.51 4.01 3.82 4cmsA1 GLY 243 HA3 0.04 0.08 0.50 -0.51 4.01 4.12 4cmsA1 GLU 244 H 0.05 -0.14 -0.14 -0.55 8.60 7.81 4cmsA1 GLU 244 HA 0.07 0.16 0.29 -0.75 4.29 4.05 4cmsA1 GLU 244 HB2 0.09 -0.10 -0.05 -0.04 2.09 1.99 4cmsA1 GLU 244 HB3 0.13 0.07 0.05 -0.04 1.99 2.21 4cmsA1 GLU 244 HG2 0.09 -0.02 -0.25 -0.04 2.34 2.13 4cmsA1 GLU 244 HG3 0.02 -0.02 -0.09 -0.04 2.34 2.21 4cmsA1 PHE 245 H 0.25 0.21 0.17 -0.55 8.34 8.42 4cmsA1 PHE 245 HA 0.07 0.29 0.71 -0.75 4.62 4.94 4cmsA1 PHE 245 HB2 0.09 0.02 0.18 -0.04 3.15 3.40 4cmsA1 PHE 245 HB3 0.09 0.01 -0.04 -0.04 3.06 3.07 4cmsA1 PHE 245 HD2 0.06 -0.02 -0.43 -0.04 7.28 6.85 4cmsA1 PHE 245 HE2 0.03 0.01 -0.08 -0.04 7.38 7.30 4cmsA1 PHE 245 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.24 4cmsA1 ASP 246 H 0.11 0.58 0.17 -0.55 8.40 8.71 4cmsA1 ASP 246 HA 0.13 0.26 0.75 -0.75 4.63 5.01 4cmsA1 ASP 246 HB2 0.10 0.01 0.02 -0.04 2.71 2.79 4cmsA1 ASP 246 HB3 0.12 -0.01 0.01 -0.04 2.70 2.79 4cmsA1 ILE 247 H 0.07 0.50 0.09 -0.55 8.25 8.37 4cmsA1 ILE 247 HA 0.10 0.20 0.69 -0.75 4.18 4.41 4cmsA1 ILE 247 HB 0.07 -0.07 -0.22 -0.04 1.89 1.63 4cmsA1 ILE 247 HG12 0.15 0.16 -0.29 -0.04 1.49 1.47 4cmsA1 ILE 247 HG13 0.16 -0.01 -0.64 -0.04 1.21 0.67 4cmsA1 ILE 247 HG23 0.07 -0.01 -0.33 -0.04 0.93 0.62 4cmsA1 ILE 247 HD13 0.20 -0.00 -0.30 -0.04 0.88 0.73 4cmsA1 ASP 248 H 0.07 0.22 0.09 -0.55 8.40 8.24 4cmsA1 ASP 248 HA 0.05 0.05 0.59 -0.75 4.63 4.57 4cmsA1 ASP 248 HB2 0.06 0.11 0.17 -0.04 2.71 3.01 4cmsA1 ASP 248 HB3 0.07 -0.06 0.14 -0.04 2.70 2.81 4cmsA1 CYS 249 H 0.03 0.20 0.18 -0.55 8.50 8.36 4cmsA1 CYS 249 HA -0.00 0.18 0.25 -0.75 4.58 4.26 4cmsA1 CYS 249 HB2 0.01 -0.01 0.01 -0.04 2.97 2.94 4cmsA1 CYS 249 HB3 -0.01 0.04 0.03 -0.04 2.97 2.99 4cmsA1 ASP 250 H 0.04 -0.03 -0.50 -0.55 8.40 7.37 4cmsA1 ASP 250 HA 0.02 0.13 0.39 -0.75 4.63 4.42 4cmsA1 ASP 250 HB2 0.04 -0.00 0.06 -0.04 2.71 2.76 4cmsA1 ASP 250 HB3 0.06 -0.05 0.07 -0.04 2.70 2.74 4cmsA1 ASN 251 H 0.08 0.09 -0.09 -0.55 8.53 8.07 4cmsA1 ASN 251 HA 0.31 0.04 0.31 -0.75 4.76 4.66 4cmsA1 ASN 251 HB2 0.11 -0.07 0.09 -0.04 2.88 2.98 4cmsA1 ASN 251 HB3 0.10 0.17 -0.04 -0.04 2.79 2.98 4cmsA1 ASN 251 HD21 0.15 0.04 -0.07 -0.04 7.03 7.11 4cmsA1 ASN 251 HD22 0.12 0.11 -0.05 -0.04 7.74 7.88 4cmsA1 LEU 252 H 0.01 0.15 -0.91 -0.55 8.37 7.08 4cmsA1 LEU 252 HA -0.02 0.06 0.31 -0.75 4.35 3.95 4cmsA1 LEU 252 HB2 -0.04 0.22 -0.04 -0.04 1.64 1.73 4cmsA1 LEU 252 HB3 -0.08 -0.03 -0.11 -0.04 1.64 1.39 4cmsA1 LEU 252 HG -0.09 -0.09 -0.12 -0.04 1.64 1.31 4cmsA1 LEU 252 HD13 -0.03 0.01 -0.13 -0.04 0.93 0.73 4cmsA1 LEU 252 HD23 -0.06 0.04 -0.03 -0.04 0.89 0.80 4cmsA1 SER 253 H -0.21 0.17 -0.41 -0.55 8.46 7.47 4cmsA1 SER 253 HA -0.24 0.03 0.30 -0.75 4.49 3.82 4cmsA1 SER 253 HB2 -1.63 -0.03 0.04 -0.04 3.95 2.29 4cmsA1 SER 253 HB3 -0.53 -0.02 0.03 -0.04 3.93 3.37 4cmsA1 TYR 254 H -0.36 0.22 -0.05 -0.55 8.29 7.55 4cmsA1 TYR 254 HA 0.02 0.09 0.60 -0.75 4.56 4.51 4cmsA1 TYR 254 HB2 0.02 0.06 -0.07 -0.04 3.06 3.03 4cmsA1 TYR 254 HB3 0.02 -0.04 0.10 -0.04 2.98 3.02 4cmsA1 TYR 254 HD2 0.01 0.09 0.03 -0.04 7.15 7.24 4cmsA1 TYR 254 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 4cmsA1 MET 255 H 0.06 0.19 -0.27 -0.55 8.47 7.90 4cmsA1 MET 255 HA 0.12 0.08 0.50 -0.75 4.52 4.48 4cmsA1 MET 255 HB2 0.06 0.08 0.08 -0.04 2.15 2.33 4cmsA1 MET 255 HB3 0.18 0.03 0.06 -0.04 2.03 2.26 4cmsA1 MET 255 HG2 0.13 0.24 0.06 -0.04 2.63 3.02 4cmsA1 MET 255 HG3 0.13 -0.03 -0.08 -0.04 2.56 2.54 4cmsA1 MET 255 HE3 0.15 -0.00 -0.08 -0.04 2.10 2.13 4cmsA1 PRO 256 HA 0.08 0.06 0.40 -0.51 4.44 4.47 4cmsA1 PRO 256 HB2 0.04 -0.02 -0.05 -0.04 2.28 2.21 4cmsA1 PRO 256 HB3 0.05 0.03 0.08 -0.04 2.02 2.13 4cmsA1 PRO 256 HG2 0.08 -0.07 -0.03 -0.04 2.03 1.97 4cmsA1 PRO 256 HG3 0.03 0.28 0.01 -0.04 2.03 2.32 4cmsA1 PRO 256 HD2 0.15 0.09 0.29 -0.04 3.68 4.17 4cmsA1 PRO 256 HD3 0.09 0.21 0.25 -0.04 3.65 4.17 4cmsA1 THR 257 H 0.08 0.08 0.18 -0.55 8.28 8.08 4cmsA1 THR 257 HA 0.27 0.22 0.81 -0.75 4.39 4.94 4cmsA1 THR 257 HB 0.07 -0.08 0.12 -0.04 4.32 4.39 4cmsA1 THR 257 HG23 0.12 -0.01 -0.37 -0.04 1.22 0.92 4cmsA1 VAL 258 H 0.27 0.62 0.30 -0.55 8.24 8.89 4cmsA1 VAL 258 HA -0.02 0.21 0.86 -0.75 4.13 4.43 4cmsA1 VAL 258 HB 0.25 -0.03 0.14 -0.04 2.12 2.44 4cmsA1 VAL 258 HG13 -0.23 -0.01 -0.10 -0.04 0.97 0.59 4cmsA1 VAL 258 HG23 -0.24 0.03 -0.11 -0.04 0.95 0.59 4cmsA1 VAL 259 H -0.11 0.63 0.30 -0.55 8.24 8.52 4cmsA1 VAL 259 HA 0.16 0.26 1.02 -0.75 4.13 4.83 4cmsA1 VAL 259 HB -0.03 -0.08 0.08 -0.04 2.12 2.05 4cmsA1 VAL 259 HG13 0.03 -0.01 -0.34 -0.04 0.97 0.61 4cmsA1 VAL 259 HG23 0.04 0.03 -0.29 -0.04 0.95 0.69 4cmsA1 PHE 260 H 0.56 0.76 0.22 -0.55 8.34 9.33 4cmsA1 PHE 260 HA -0.04 0.17 1.01 -0.75 4.62 5.01 4cmsA1 PHE 260 HB2 0.19 0.08 0.17 -0.04 3.15 3.54 4cmsA1 PHE 260 HB3 -0.04 -0.01 -0.06 -0.04 3.06 2.91 4cmsA1 PHE 260 HD2 -0.04 0.12 -0.02 -0.04 7.28 7.31 4cmsA1 PHE 260 HE2 -0.13 -0.00 -0.13 -0.04 7.38 7.08 4cmsA1 PHE 260 HZ 0.38 -0.01 -0.13 -0.04 7.32 7.52 4cmsA1 GLU 261 H -0.01 0.58 0.29 -0.55 8.60 8.91 4cmsA1 GLU 261 HA 0.09 0.31 0.88 -0.75 4.29 4.81 4cmsA1 GLU 261 HB2 -0.02 0.00 -0.06 -0.04 2.09 1.98 4cmsA1 GLU 261 HB3 -0.01 -0.16 0.14 -0.04 1.99 1.92 4cmsA1 GLU 261 HG2 0.01 -0.07 -0.30 -0.04 2.34 1.94 4cmsA1 GLU 261 HG3 -0.01 0.05 -0.33 -0.04 2.34 2.01 4cmsA1 ILE 262 H 0.21 0.95 0.24 -0.55 8.25 9.09 4cmsA1 ILE 262 HA 0.05 0.10 1.02 -0.75 4.18 4.60 4cmsA1 ILE 262 HB -0.01 0.05 0.06 -0.04 1.89 1.95 4cmsA1 ILE 262 HG12 0.05 -0.01 -0.15 -0.04 1.49 1.34 4cmsA1 ILE 262 HG13 0.12 -0.09 -0.64 -0.04 1.21 0.56 4cmsA1 ILE 262 HG23 -0.22 0.04 -0.16 -0.04 0.93 0.54 4cmsA1 ILE 262 HD13 -0.40 0.01 -0.14 -0.04 0.88 0.30 4cmsA1 ASN 263 H 0.03 0.24 0.16 -0.55 8.53 8.42 4cmsA1 ASN 263 HA 0.02 0.04 0.33 -0.75 4.76 4.41 4cmsA1 ASN 263 HB2 0.01 0.01 0.12 -0.04 2.88 2.98 4cmsA1 ASN 263 HB3 0.01 0.11 -0.03 -0.04 2.79 2.83 4cmsA1 ASN 263 HD21 0.06 -0.02 0.12 -0.04 7.03 7.15 4cmsA1 ASN 263 HD22 0.05 0.00 0.11 -0.04 7.74 7.86 4cmsA1 GLY 264 H 0.02 0.03 -0.42 -0.55 8.43 7.51 4cmsA1 GLY 264 HA2 -0.01 -0.04 0.22 -0.51 4.01 3.66 4cmsA1 GLY 264 HA3 -0.01 0.14 0.28 -0.51 4.01 3.91 4cmsA1 LYS 265 H 0.00 0.42 -0.59 -0.55 8.42 7.71 4cmsA1 LYS 265 HA -0.18 0.11 0.82 -0.75 4.32 4.32 4cmsA1 LYS 265 HB2 -0.09 0.15 0.04 -0.04 1.87 1.93 4cmsA1 LYS 265 HB3 -0.64 0.03 -0.04 -0.04 1.79 1.10 4cmsA1 LYS 265 HG2 -0.18 0.01 -0.18 -0.04 1.46 1.07 4cmsA1 LYS 265 HG3 -0.33 0.01 -0.02 -0.04 1.46 1.07 4cmsA1 LYS 265 HD2 -0.95 0.02 0.01 -0.04 1.69 0.73 4cmsA1 LYS 265 HD3 -0.35 -0.03 0.08 -0.04 1.68 1.34 4cmsA1 LYS 265 HE2 -0.13 0.01 -0.01 -0.04 2.99 2.82 4cmsA1 LYS 265 HE3 -0.20 -0.00 -0.01 -0.04 2.99 2.74 4cmsA1 MET 266 H -0.27 0.16 0.14 -0.55 8.47 7.96 4cmsA1 MET 266 HA 0.01 0.18 0.76 -0.75 4.52 4.72 4cmsA1 MET 266 HB2 -0.11 -0.01 0.09 -0.04 2.15 2.08 4cmsA1 MET 266 HB3 -0.04 -0.01 -0.18 -0.04 2.03 1.76 4cmsA1 MET 266 HG2 -0.02 -0.01 -0.24 -0.04 2.63 2.32 4cmsA1 MET 266 HG3 -0.05 -0.01 -0.27 -0.04 2.56 2.20 4cmsA1 MET 266 HE3 -0.02 -0.00 -0.09 -0.04 2.10 1.95 4cmsA1 TYR 267 H 0.27 1.10 0.32 -0.55 8.29 9.43 4cmsA1 TYR 267 HA -0.03 0.23 0.95 -0.75 4.56 4.96 4cmsA1 TYR 267 HB2 0.12 -0.08 0.16 -0.04 3.06 3.23 4cmsA1 TYR 267 HB3 -0.60 0.04 -0.00 -0.04 2.98 2.38 4cmsA1 TYR 267 HD2 -0.74 0.06 -0.14 -0.04 7.15 6.28 4cmsA1 TYR 267 HE2 -0.13 0.09 -0.15 -0.04 6.85 6.61 4cmsA1 PRO 268 HA 0.25 0.22 0.69 -0.51 4.44 5.08 4cmsA1 PRO 268 HB2 0.13 -0.01 -0.19 -0.04 2.28 2.16 4cmsA1 PRO 268 HB3 0.10 -0.03 -0.10 -0.04 2.02 1.95 4cmsA1 PRO 268 HG2 0.13 0.03 0.07 -0.04 2.03 2.22 4cmsA1 PRO 268 HG3 0.06 0.02 -0.01 -0.04 2.03 2.05 4cmsA1 PRO 268 HD2 0.11 0.19 0.19 -0.04 3.68 4.13 4cmsA1 PRO 268 HD3 0.04 0.07 -0.28 -0.04 3.65 3.44 4cmsA1 LEU 269 H 0.31 0.77 0.37 -0.55 8.37 9.28 4cmsA1 LEU 269 HA 0.19 0.14 0.89 -0.75 4.35 4.82 4cmsA1 LEU 269 HB2 0.49 -0.08 0.18 -0.04 1.64 2.19 4cmsA1 LEU 269 HB3 0.33 0.02 0.05 -0.04 1.64 2.01 4cmsA1 LEU 269 HG 0.42 -0.00 -0.34 -0.04 1.64 1.67 4cmsA1 LEU 269 HD13 0.44 -0.03 -0.10 -0.04 0.93 1.20 4cmsA1 LEU 269 HD23 0.08 0.05 -0.05 -0.04 0.89 0.93 4cmsA1 THR 270 H 0.09 0.15 0.09 -0.55 8.28 8.06 4cmsA1 THR 270 HA 0.14 0.16 0.71 -0.75 4.39 4.65 4cmsA1 THR 270 HB -0.04 0.04 0.11 -0.04 4.32 4.40 4cmsA1 THR 270 HG23 0.03 0.03 0.03 -0.04 1.22 1.26 4cmsA1 PRO 271 HA -1.64 0.10 0.22 -0.51 4.44 2.61 4cmsA1 PRO 271 HB2 -0.18 0.01 -0.03 -0.04 2.28 2.04 4cmsA1 PRO 271 HB3 -0.12 0.07 0.03 -0.04 2.02 1.96 4cmsA1 PRO 271 HG2 -0.06 0.09 0.07 -0.04 2.03 2.08 4cmsA1 PRO 271 HG3 0.02 0.27 -0.16 -0.04 2.03 2.11 4cmsA1 PRO 271 HD2 -0.02 0.05 0.21 -0.04 3.68 3.87 4cmsA1 PRO 271 HD3 0.09 0.22 0.07 -0.04 3.65 3.99 4cmsA1 SER 272 H -0.18 0.10 -0.15 -0.55 8.46 7.68 4cmsA1 SER 272 HA -0.15 0.15 0.52 -0.75 4.49 4.25 4cmsA1 SER 272 HB2 -0.08 0.05 0.04 -0.04 3.95 3.91 4cmsA1 SER 272 HB3 -0.10 0.01 0.07 -0.04 3.93 3.87 4cmsA1 ALA 273 H -0.11 0.02 -0.26 -0.55 8.40 7.50 4cmsA1 ALA 273 HA -0.06 0.10 0.47 -0.75 4.34 4.09 4cmsA1 ALA 273 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 4cmsA1 TYR 274 H -0.26 0.42 -0.17 -0.55 8.29 7.73 4cmsA1 TYR 274 HA -0.06 0.17 0.73 -0.75 4.56 4.64 4cmsA1 TYR 274 HB2 -0.14 -0.19 0.14 -0.04 3.06 2.83 4cmsA1 TYR 274 HB3 0.02 -0.02 -0.03 -0.04 2.98 2.91 4cmsA1 TYR 274 HD2 0.23 -0.09 -0.21 -0.04 7.15 7.04 4cmsA1 TYR 274 HE2 0.15 0.03 -0.08 -0.04 6.85 6.91 4cmsA1 THR 275 H -0.19 0.25 -0.56 -0.55 8.28 7.24 4cmsA1 THR 275 HA 0.03 0.21 0.88 -0.75 4.39 4.76 4cmsA1 THR 275 HB -0.16 0.01 0.22 -0.04 4.32 4.35 4cmsA1 THR 275 HG23 -0.06 -0.05 -0.29 -0.04 1.22 0.77 4cmsA1 SER 276 H -0.04 0.47 0.23 -0.55 8.46 8.57 4cmsA1 SER 276 HA -0.08 0.18 0.80 -0.75 4.49 4.64 4cmsA1 SER 276 HB2 -0.05 0.06 -0.02 -0.04 3.95 3.90 4cmsA1 SER 276 HB3 -0.12 -0.08 0.04 -0.04 3.93 3.73 4cmsA1 GLN 277 H -0.10 0.23 0.13 -0.55 8.47 8.18 4cmsA1 GLN 277 HA -0.23 0.35 1.15 -0.75 4.36 4.88 4cmsA1 GLN 277 HB2 -0.09 0.03 -0.16 -0.04 2.15 1.89 4cmsA1 GLN 277 HB3 -0.07 0.04 0.05 -0.04 2.02 2.00 4cmsA1 GLN 277 HG2 -0.04 -0.09 -0.23 -0.04 2.40 2.00 4cmsA1 GLN 277 HG3 -0.04 -0.05 -0.27 -0.04 2.39 1.99 4cmsA1 GLN 277 HE21 -0.01 0.04 -0.03 -0.04 6.97 6.92 4cmsA1 GLN 277 HE22 -0.01 -0.13 -0.05 -0.04 7.69 7.47 4cmsA1 ASP 278 H -0.41 0.82 0.22 -0.55 8.40 8.49 4cmsA1 ASP 278 HA 0.02 0.18 1.06 -0.75 4.63 5.13 4cmsA1 ASP 278 HB2 0.67 -0.01 0.14 -0.04 2.71 3.47 4cmsA1 ASP 278 HB3 0.25 -0.00 0.03 -0.04 2.70 2.94 4cmsA1 GLN 279 H 0.05 0.21 0.08 -0.55 8.47 8.26 4cmsA1 GLN 279 HA 0.05 0.03 0.35 -0.75 4.36 4.04 4cmsA1 GLN 279 HB2 0.05 0.01 0.12 -0.04 2.15 2.29 4cmsA1 GLN 279 HB3 0.06 -0.00 -0.04 -0.04 2.02 2.00 4cmsA1 GLN 279 HG2 0.26 0.59 -0.20 -0.04 2.40 3.01 4cmsA1 GLN 279 HG3 0.06 -0.04 0.12 -0.04 2.39 2.49 4cmsA1 GLN 279 HE21 -0.08 -0.01 -0.03 -0.04 6.97 6.81 4cmsA1 GLN 279 HE22 -0.20 0.01 -0.03 -0.04 7.69 7.44 4cmsA1 GLY 280 H 0.04 0.10 -0.20 -0.55 8.43 7.82 4cmsA1 GLY 280 HA2 0.04 -0.04 0.25 -0.51 4.01 3.75 4cmsA1 GLY 280 HA3 0.06 0.05 0.23 -0.51 4.01 3.83 4cmsA1 PHE 281 H 0.27 0.60 -0.86 -0.55 8.34 7.79 4cmsA1 PHE 281 HA 0.01 0.09 0.83 -0.75 4.62 4.80 4cmsA1 PHE 281 HB2 0.00 -0.06 0.15 -0.04 3.15 3.20 4cmsA1 PHE 281 HB3 -0.01 0.08 0.08 -0.04 3.06 3.17 4cmsA1 PHE 281 HD2 -0.01 0.33 0.08 -0.04 7.28 7.63 4cmsA1 PHE 281 HE2 -0.04 -0.04 -0.06 -0.04 7.38 7.20 4cmsA1 PHE 281 HZ -0.06 -0.01 -0.08 -0.04 7.32 7.14 4cmsA1 CYS 282 H -0.00 0.15 0.17 -0.55 8.50 8.26 4cmsA1 CYS 282 HA -0.29 0.31 1.30 -0.75 4.58 5.15 4cmsA1 CYS 282 HB2 -0.02 0.49 0.09 -0.04 2.97 3.48 4cmsA1 CYS 282 HB3 -0.06 0.02 -0.06 -0.04 2.97 2.84 4cmsA1 THR 283 H -0.19 0.79 0.39 -0.55 8.28 8.72 4cmsA1 THR 283 HA -0.02 0.16 1.01 -0.75 4.39 4.78 4cmsA1 THR 283 HB -0.10 0.01 -0.02 -0.04 4.32 4.17 4cmsA1 THR 283 HG23 0.07 -0.01 0.04 -0.04 1.22 1.29 4cmsA1 SER 284 H 0.15 0.56 0.30 -0.55 8.46 8.92 4cmsA1 SER 284 HA 0.23 0.13 0.78 -0.75 4.49 4.87 4cmsA1 SER 284 HB2 0.21 0.04 0.03 -0.04 3.95 4.19 4cmsA1 SER 284 HB3 0.21 0.02 0.18 -0.04 3.93 4.30 4cmsA1 GLY 285 H 0.21 0.42 0.34 -0.55 8.43 8.86 4cmsA1 GLY 285 HA2 0.00 0.05 0.62 -0.51 4.01 4.17 4cmsA1 GLY 285 HA3 -0.08 0.06 0.44 -0.51 4.01 3.92 4cmsA1 PHE 286 H 0.23 0.00 -0.21 -0.55 8.34 7.81 4cmsA1 PHE 286 HA 0.06 0.22 0.66 -0.75 4.62 4.81 4cmsA1 PHE 286 HB2 -0.05 -0.03 0.03 -0.04 3.15 3.06 4cmsA1 PHE 286 HB3 -0.04 0.01 -0.04 -0.04 3.06 2.95 4cmsA1 PHE 286 HD2 0.07 0.01 -0.03 -0.04 7.28 7.28 4cmsA1 PHE 286 HE2 -0.29 0.01 -0.08 -0.04 7.38 6.98 4cmsA1 PHE 286 HZ 0.01 0.00 -0.06 -0.04 7.32 7.23 4cmsA1 GLN 287 H 0.09 0.70 0.41 -0.55 8.47 9.11 4cmsA1 GLN 287 HA 0.07 0.15 0.80 -0.75 4.36 4.63 4cmsA1 GLN 287 HB2 0.04 0.01 -0.31 -0.04 2.15 1.85 4cmsA1 GLN 287 HB3 0.01 -0.08 -0.16 -0.04 2.02 1.74 4cmsA1 GLN 287 HG2 0.05 -0.00 0.08 -0.04 2.40 2.49 4cmsA1 GLN 287 HG3 0.08 0.06 0.02 -0.04 2.39 2.52 4cmsA1 GLN 287 HE21 0.01 -0.07 -0.05 -0.04 6.97 6.82 4cmsA1 GLN 287 HE22 0.01 0.13 -0.07 -0.04 7.69 7.71 4cmsA1 SER 288 H 0.03 0.18 0.14 -0.55 8.46 8.26 4cmsA1 SER 288 HA -0.11 0.19 0.74 -0.75 4.49 4.55 4cmsA1 SER 288 HB2 0.02 0.02 0.11 -0.04 3.95 4.05 4cmsA1 SER 288 HB3 -0.04 0.04 0.02 -0.04 3.93 3.92 4cmsA1 GLU 289 H -0.13 0.53 0.19 -0.55 8.60 8.64 4cmsA1 GLU 289 HA -0.06 0.16 0.55 -0.75 4.29 4.19 4cmsA1 GLU 289 HB2 -0.14 0.04 -0.03 -0.04 2.09 1.92 4cmsA1 GLU 289 HB3 -0.12 -0.01 0.18 -0.04 1.99 1.99 4cmsA1 GLU 289 HG2 -0.09 0.04 0.05 -0.04 2.34 2.30 4cmsA1 GLU 289 HG3 -0.06 -0.01 0.10 -0.04 2.34 2.32 4cmsA1 GLN 297 HA -0.03 -0.09 0.26 -0.75 4.36 3.74 4cmsA1 GLN 297 HB2 0.01 0.00 0.05 -0.04 2.15 2.17 4cmsA1 GLN 297 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 4cmsA1 GLN 297 HG2 -0.03 -0.04 0.06 -0.04 2.40 2.36 4cmsA1 GLN 297 HG3 -0.01 0.04 -0.20 -0.04 2.39 2.18 4cmsA1 GLN 297 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 4cmsA1 GLN 297 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 4cmsA1 LYS 298 H -0.06 0.17 0.13 -0.55 8.42 8.10 4cmsA1 LYS 298 HA 0.10 0.22 1.02 -0.75 4.32 4.91 4cmsA1 LYS 298 HB2 -0.07 -0.05 0.06 -0.04 1.87 1.77 4cmsA1 LYS 298 HB3 -0.06 0.05 -0.16 -0.04 1.79 1.58 4cmsA1 LYS 298 HG2 -0.02 -0.04 -0.22 -0.04 1.46 1.13 4cmsA1 LYS 298 HG3 0.02 0.00 -0.04 -0.04 1.46 1.40 4cmsA1 LYS 298 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 4cmsA1 LYS 298 HD3 -0.04 0.00 -0.05 -0.04 1.68 1.56 4cmsA1 LYS 298 HE2 -0.16 0.02 -0.10 -0.04 2.99 2.70 4cmsA1 LYS 298 HE3 -0.07 -0.03 -0.14 -0.04 2.99 2.70 4cmsA1 TRP 299 H 0.31 0.63 0.43 -0.55 7.97 8.79 4cmsA1 TRP 299 HA -0.03 0.28 0.91 -0.75 4.62 5.03 4cmsA1 TRP 299 HB2 -0.07 -0.02 0.13 -0.04 3.23 3.23 4cmsA1 TRP 299 HB3 -0.03 -0.00 -0.02 -0.04 3.23 3.14 4cmsA1 TRP 299 HD1 -0.01 0.13 0.01 -0.04 7.22 7.31 4cmsA1 TRP 299 HE1 0.01 -0.07 -0.03 -0.04 10.20 10.07 4cmsA1 TRP 299 HE3 0.16 0.05 -0.16 -0.04 7.59 7.60 4cmsA1 TRP 299 HZ2 0.00 -0.12 -0.08 -0.04 7.44 7.20 4cmsA1 TRP 299 HZ3 0.41 0.02 -0.21 -0.04 7.13 7.31 4cmsA1 TRP 299 HH2 0.04 0.00 -0.20 -0.04 7.19 6.98 4cmsA1 ILE 300 H 0.04 0.67 0.25 -0.55 8.25 8.66 4cmsA1 ILE 300 HA -0.03 0.17 0.98 -0.75 4.18 4.55 4cmsA1 ILE 300 HB -0.02 -0.08 0.20 -0.04 1.89 1.95 4cmsA1 ILE 300 HG12 -0.11 0.00 -0.08 -0.04 1.49 1.27 4cmsA1 ILE 300 HG13 -0.08 0.03 -0.40 -0.04 1.21 0.71 4cmsA1 ILE 300 HG23 0.00 -0.00 -0.12 -0.04 0.93 0.76 4cmsA1 ILE 300 HD13 -0.07 -0.01 -0.07 -0.04 0.88 0.70 4cmsA1 LEU 301 H -0.06 0.47 0.11 -0.55 8.37 8.34 4cmsA1 LEU 301 HA -0.04 0.06 0.85 -0.75 4.35 4.47 4cmsA1 LEU 301 HB2 -0.22 0.02 0.23 -0.04 1.64 1.64 4cmsA1 LEU 301 HB3 -0.39 0.02 0.05 -0.04 1.64 1.28 4cmsA1 LEU 301 HG -0.19 -0.08 -0.11 -0.04 1.64 1.23 4cmsA1 LEU 301 HD13 -0.74 0.01 -0.12 -0.04 0.93 0.04 4cmsA1 LEU 301 HD23 -0.55 0.01 -0.07 -0.04 0.89 0.24 4cmsA1 GLY 302 H 0.03 0.35 0.05 -0.55 8.43 8.31 4cmsA1 GLY 302 HA2 0.06 0.21 0.57 -0.51 4.01 4.33 4cmsA1 GLY 302 HA3 0.05 0.19 0.18 -0.51 4.01 3.91 4cmsA1 ASP 303 H 0.06 0.80 0.34 -0.55 8.40 9.05 4cmsA1 ASP 303 HA -0.03 -0.08 0.27 -0.75 4.63 4.04 4cmsA1 ASP 303 HB2 0.11 0.17 0.19 -0.04 2.71 3.14 4cmsA1 ASP 303 HB3 0.08 -0.07 -0.01 -0.04 2.70 2.66 4cmsA1 VAL 304 H 0.03 0.42 -0.19 -0.55 8.24 7.95 4cmsA1 VAL 304 HA -0.00 0.13 0.46 -0.75 4.13 3.96 4cmsA1 VAL 304 HB -0.01 -0.12 -0.09 -0.04 2.12 1.86 4cmsA1 VAL 304 HG13 -0.06 -0.00 -0.24 -0.04 0.97 0.63 4cmsA1 VAL 304 HG23 -0.04 0.09 0.12 -0.04 0.95 1.08 4cmsA1 PHE 305 H 0.15 0.25 -0.34 -0.55 8.34 7.84 4cmsA1 PHE 305 HA 0.04 0.09 0.55 -0.75 4.62 4.55 4cmsA1 PHE 305 HB2 -0.14 -0.08 -0.02 -0.04 3.15 2.87 4cmsA1 PHE 305 HB3 -0.06 0.09 -0.04 -0.04 3.06 3.01 4cmsA1 PHE 305 HD2 -0.20 0.02 -0.20 -0.04 7.28 6.86 4cmsA1 PHE 305 HE2 -0.28 0.02 -0.10 -0.04 7.38 6.99 4cmsA1 PHE 305 HZ -0.87 0.00 -0.11 -0.04 7.32 6.31 4cmsA1 ILE 306 H 0.13 0.35 -0.09 -0.55 8.25 8.10 4cmsA1 ILE 306 HA 0.08 0.26 0.41 -0.75 4.18 4.17 4cmsA1 ILE 306 HB -0.06 0.00 0.00 -0.04 1.89 1.79 4cmsA1 ILE 306 HG12 0.12 0.04 -0.04 -0.04 1.49 1.57 4cmsA1 ILE 306 HG13 0.17 0.04 -0.09 -0.04 1.21 1.29 4cmsA1 ILE 306 HG23 -0.10 -0.02 -0.10 -0.04 0.93 0.67 4cmsA1 ILE 306 HD13 0.07 -0.04 -0.25 -0.04 0.88 0.63 4cmsA1 ARG 307 H -0.10 0.76 -0.12 -0.55 8.46 8.45 4cmsA1 ARG 307 HA -0.23 0.07 0.47 -0.75 4.34 3.89 4cmsA1 ARG 307 HB2 -0.08 0.25 0.07 -0.04 1.90 2.09 4cmsA1 ARG 307 HB3 -0.11 -0.03 -0.07 -0.04 1.80 1.54 4cmsA1 ARG 307 HG2 -0.15 -0.07 -0.33 -0.04 1.67 1.09 4cmsA1 ARG 307 HG3 -0.16 -0.08 -0.12 -0.04 1.67 1.27 4cmsA1 ARG 307 HD2 -0.03 0.09 -0.02 -0.04 3.22 3.22 4cmsA1 ARG 307 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 4cmsA1 GLU 308 H -0.23 0.39 -0.47 -0.55 8.60 7.75 4cmsA1 GLU 308 HA -0.33 0.05 0.65 -0.75 4.29 3.91 4cmsA1 GLU 308 HB2 -0.48 0.21 0.14 -0.04 2.09 1.92 4cmsA1 GLU 308 HB3 -0.94 -0.05 0.09 -0.04 1.99 1.04 4cmsA1 GLU 308 HG2 -0.15 0.12 0.03 -0.04 2.34 2.30 4cmsA1 GLU 308 HG3 -0.13 -0.06 0.10 -0.04 2.34 2.21 4cmsA1 TYR 309 H -0.21 0.22 -0.16 -0.55 8.29 7.60 4cmsA1 TYR 309 HA -0.05 0.16 1.23 -0.75 4.56 5.15 4cmsA1 TYR 309 HB2 -0.38 -0.06 -0.02 -0.04 3.06 2.57 4cmsA1 TYR 309 HB3 -0.08 0.01 -0.07 -0.04 2.98 2.80 4cmsA1 TYR 309 HD2 -0.75 0.10 -0.20 -0.04 7.15 6.26 4cmsA1 TYR 309 HE2 -0.14 -0.01 -0.08 -0.04 6.85 6.58 4cmsA1 TYR 310 H 0.19 0.15 0.11 -0.55 8.29 8.18 4cmsA1 TYR 310 HA 0.02 0.13 0.60 -0.75 4.56 4.56 4cmsA1 TYR 310 HB2 0.15 0.07 0.03 -0.04 3.06 3.28 4cmsA1 TYR 310 HB3 -0.02 -0.03 -0.03 -0.04 2.98 2.86 4cmsA1 TYR 310 HD2 -0.04 -0.02 -0.22 -0.04 7.15 6.83 4cmsA1 TYR 310 HE2 0.11 -0.04 -0.20 -0.04 6.85 6.68 4cmsA1 SER 311 H -0.36 0.39 0.37 -0.55 8.46 8.32 4cmsA1 SER 311 HA -0.37 0.27 0.92 -0.75 4.49 4.56 4cmsA1 SER 311 HB2 -0.10 -0.12 0.19 -0.04 3.95 3.89 4cmsA1 SER 311 HB3 -0.55 -0.02 0.05 -0.04 3.93 3.37 4cmsA1 VAL 312 H -0.57 0.71 0.33 -0.55 8.24 8.15 4cmsA1 VAL 312 HA -0.38 0.19 1.10 -0.75 4.13 4.29 4cmsA1 VAL 312 HB -0.36 -0.11 0.15 -0.04 2.12 1.76 4cmsA1 VAL 312 HG13 0.16 0.00 -0.23 -0.04 0.97 0.86 4cmsA1 VAL 312 HG23 -0.17 -0.00 -0.23 -0.04 0.95 0.51 4cmsA1 PHE 313 H -0.45 0.77 0.36 -0.55 8.34 8.46 4cmsA1 PHE 313 HA -0.77 0.19 1.06 -0.75 4.62 4.34 4cmsA1 PHE 313 HB2 -2.65 -0.07 0.23 -0.04 3.15 0.62 4cmsA1 PHE 313 HB3 -2.61 0.03 0.08 -0.04 3.06 0.52 4cmsA1 PHE 313 HD2 -1.77 0.07 -0.03 -0.04 7.28 5.51 4cmsA1 PHE 313 HE2 -0.37 0.04 -0.04 -0.04 7.38 6.98 4cmsA1 PHE 313 HZ -0.22 -0.02 -0.08 -0.04 7.32 6.96 4cmsA1 ASP 314 H 0.21 0.65 0.24 -0.55 8.40 8.95 4cmsA1 ASP 314 HA 0.18 0.10 0.93 -0.75 4.63 5.08 4cmsA1 ASP 314 HB2 0.14 0.03 -0.20 -0.04 2.71 2.65 4cmsA1 ASP 314 HB3 0.15 0.14 0.04 -0.04 2.70 2.99 4cmsA1 ARG 315 H 0.32 0.64 0.38 -0.55 8.46 9.25 4cmsA1 ARG 315 HA 0.27 0.12 0.72 -0.75 4.34 4.69 4cmsA1 ARG 315 HB2 0.37 0.13 0.13 -0.04 1.90 2.49 4cmsA1 ARG 315 HB3 0.19 0.01 0.03 -0.04 1.80 1.99 4cmsA1 ARG 315 HG2 0.64 -0.03 -0.12 -0.04 1.67 2.12 4cmsA1 ARG 315 HG3 0.42 0.00 -0.08 -0.04 1.67 1.97 4cmsA1 ARG 315 HD2 -0.39 -0.00 -0.04 -0.04 3.22 2.74 4cmsA1 ARG 315 HD3 -0.67 0.03 -0.13 -0.04 3.22 2.41 4cmsA1 ALA 316 H 0.17 0.23 0.14 -0.55 8.40 8.39 4cmsA1 ALA 316 HA 0.08 0.15 0.68 -0.75 4.34 4.49 4cmsA1 ALA 316 HB3 0.05 -0.01 0.09 -0.04 1.41 1.51 4cmsA1 ASN 317 H 0.06 -0.03 -0.36 -0.55 8.53 7.66 4cmsA1 ASN 317 HA 0.01 0.24 0.64 -0.75 4.76 4.89 4cmsA1 ASN 317 HB2 -0.13 -0.07 -0.13 -0.04 2.88 2.51 4cmsA1 ASN 317 HB3 -0.10 0.05 -0.02 -0.04 2.79 2.67 4cmsA1 ASN 317 HD21 -0.13 0.03 -0.11 -0.04 7.03 6.78 4cmsA1 ASN 317 HD22 -0.25 -0.03 -0.12 -0.04 7.74 7.30 4cmsA1 ASN 318 H 0.15 -0.06 -0.38 -0.55 8.53 7.70 4cmsA1 ASN 318 HA 0.28 0.08 0.46 -0.75 4.76 4.82 4cmsA1 ASN 318 HB2 0.08 0.20 -0.14 -0.04 2.88 2.97 4cmsA1 ASN 318 HB3 0.09 -0.05 0.27 -0.04 2.79 3.06 4cmsA1 ASN 318 HD21 0.08 -0.00 -0.04 -0.04 7.03 7.02 4cmsA1 ASN 318 HD22 0.05 0.02 -0.15 -0.04 7.74 7.62 4cmsA1 LEU 319 H 0.27 0.20 0.18 -0.55 8.37 8.48 4cmsA1 LEU 319 HA 0.21 0.18 0.88 -0.75 4.35 4.86 4cmsA1 LEU 319 HB2 0.07 -0.16 -0.15 -0.04 1.64 1.36 4cmsA1 LEU 319 HB3 0.40 -0.00 -0.23 -0.04 1.64 1.77 4cmsA1 LEU 319 HG 0.01 0.19 -0.41 -0.04 1.64 1.38 4cmsA1 LEU 319 HD13 -0.29 -0.03 -0.16 -0.04 0.93 0.41 4cmsA1 LEU 319 HD23 0.09 0.00 -0.19 -0.04 0.89 0.76 4cmsA1 VAL 320 H 0.16 0.88 0.31 -0.55 8.24 9.03 4cmsA1 VAL 320 HA -0.17 0.30 0.89 -0.75 4.13 4.40 4cmsA1 VAL 320 HB -0.16 0.05 0.16 -0.04 2.12 2.13 4cmsA1 VAL 320 HG13 -0.49 0.00 -0.15 -0.04 0.97 0.30 4cmsA1 VAL 320 HG23 0.21 -0.01 -0.08 -0.04 0.95 1.02 4cmsA1 GLY 321 H -0.32 0.38 0.28 -0.55 8.43 8.22 4cmsA1 GLY 321 HA2 -0.70 0.43 1.05 -0.51 4.01 4.28 4cmsA1 GLY 321 HA3 -1.62 -0.08 0.27 -0.51 4.01 2.07 4cmsA1 LEU 322 H -0.44 0.35 0.26 -0.55 8.37 7.99 4cmsA1 LEU 322 HA -0.21 0.34 0.86 -0.75 4.35 4.59 4cmsA1 LEU 322 HB2 -0.12 -0.04 0.02 -0.04 1.64 1.46 4cmsA1 LEU 322 HB3 -0.05 0.07 -0.06 -0.04 1.64 1.57 4cmsA1 LEU 322 HG -0.38 -0.06 -0.41 -0.04 1.64 0.75 4cmsA1 LEU 322 HD13 -0.66 -0.01 -0.14 -0.04 0.93 0.08 4cmsA1 LEU 322 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.76 4cmsA1 ALA 323 H 0.02 0.59 0.23 -0.55 8.40 8.69 4cmsA1 ALA 323 HA 0.06 0.19 0.78 -0.75 4.34 4.62 4cmsA1 ALA 323 HB3 -0.40 -0.01 -0.18 -0.04 1.41 0.77 4cmsA1 LYS 324 H 0.17 0.24 0.24 -0.55 8.42 8.51 4cmsA1 LYS 324 HA 0.08 0.16 0.65 -0.75 4.32 4.46 4cmsA1 LYS 324 HB2 0.13 -0.03 0.18 -0.04 1.87 2.11 4cmsA1 LYS 324 HB3 0.08 -0.03 0.21 -0.04 1.79 2.01 4cmsA1 LYS 324 HG2 -0.01 -0.11 -0.14 -0.04 1.46 1.16 4cmsA1 LYS 324 HG3 -0.12 0.25 0.05 -0.04 1.46 1.61 4cmsA1 LYS 324 HD2 -0.11 0.03 0.12 -0.04 1.69 1.69 4cmsA1 LYS 324 HD3 0.00 -0.09 0.06 -0.04 1.68 1.60 4cmsA1 LYS 324 HE2 -0.13 0.03 0.10 -0.04 2.99 2.96 4cmsA1 LYS 324 HE3 -0.05 -0.10 0.05 -0.04 2.99 2.86 4cmsA1 ALA 325 H -0.20 0.77 0.40 -0.55 8.40 8.83 4cmsA1 ALA 325 HA 0.16 0.14 0.41 -0.75 4.34 4.29 4cmsA1 ALA 325 HB3 0.14 -0.02 0.00 -0.04 1.41 1.49 4cmsA1 ILE 326 H 0.12 0.49 0.08 -0.55 8.25 8.39 4cmsA1 ILE 326 HA 0.02 0.13 0.42 -0.75 4.18 4.00 4cmsA1 ILE 326 HB -0.02 0.04 -0.25 -0.04 1.89 1.61 4cmsA1 ILE 326 HG12 -0.03 -0.03 -0.03 -0.04 1.49 1.36 4cmsA1 ILE 326 HG13 -0.02 -0.01 -0.04 -0.04 1.21 1.10 4cmsA1 ILE 326 HG23 -0.03 0.02 0.05 -0.04 0.93 0.93 4cmsA1 ILE 326 HD13 -0.09 0.02 -0.27 -0.04 0.88 0.50