============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 16 0.900 75.722 58.915 39.766 -99.200 -91.000 HIS 21 0.900 64.937 63.347 36.672 -99.200 -91.000 PHE 29 1.000 71.037 51.856 63.067 -99.200 -91.000 TYR 39 0.840 57.712 38.112 77.872 -99.200 -91.000 TRP 47 1.040 63.803 52.915 68.969 -99.200 -91.000 TRP6 47 1.020 64.407 55.137 69.521 -99.200 -91.000 PHE 51 1.000 63.771 58.763 60.766 -99.200 -91.000 PHE 75 1.000 66.146 45.115 55.862 -99.200 -91.000 TYR 78 0.840 65.320 54.000 61.948 -99.200 -91.000 PHE 93 1.000 65.349 64.849 59.929 -99.200 -91.000 PHE 98 1.000 68.732 57.326 63.906 -99.200 -91.000 PHE 111 1.000 56.908 55.663 74.710 -99.200 -91.000 PHE 125 1.000 49.360 42.771 60.025 -99.200 -91.000 HIS 130 0.900 40.854 39.064 57.692 -99.200 -91.000 HIS 137 0.900 48.859 34.796 63.604 -99.200 -91.000 HIS 139 0.900 57.467 34.760 58.101 -99.200 -91.000 PHE 143 1.000 61.536 30.188 60.536 -99.200 -91.000 PHE 170 1.000 66.066 47.120 69.113 -99.200 -91.000 HIS 174 0.900 69.890 45.114 69.033 -99.200 -91.000 PHE 175 1.000 68.171 52.303 66.744 -99.200 -91.000 HIS 190 0.900 81.593 55.880 48.388 -99.200 -91.000 PHE 218 1.000 59.786 24.471 58.804 -99.200 -91.000 TRP 234 1.040 42.291 35.792 53.228 -99.200 -91.000 TRP6 234 1.020 40.181 36.238 54.210 -99.200 -91.000 TYR 249 0.840 68.764 34.496 47.431 -99.200 -91.000 PHE 250 1.000 70.464 34.187 42.697 -99.200 -91.000 PHE 259 1.000 55.201 24.271 41.361 -99.200 -91.000 TYR 262 0.840 44.623 31.779 39.105 -99.200 -91.000 PHE 265 1.000 37.758 37.467 41.062 -99.200 -91.000 TYR 283 0.840 34.517 20.681 39.410 -99.200 -91.000 PHE 289 1.000 48.472 29.808 42.289 -99.200 -91.000 HIS 291 0.900 53.084 28.354 44.381 -99.200 -91.000 PHE 292 1.000 55.630 31.920 50.909 -99.200 -91.000 TYR 296 0.840 62.977 35.885 56.619 -99.200 -91.000 TRP 302 1.040 60.165 27.178 47.450 -99.200 -91.000 TRP6 302 1.020 58.370 25.796 46.744 -99.200 -91.000 PHE 304 1.000 49.615 27.264 48.242 -99.200 -91.000 HIS 319 0.900 45.514 15.448 46.052 -99.200 -91.000 PHE 320 1.000 43.426 18.795 41.646 -99.200 -91.000 TRP 325 1.040 54.141 23.182 45.878 -99.200 -91.000 TRP6 325 1.020 54.034 23.781 48.163 -99.200 -91.000 TYR 352 0.840 68.189 42.991 43.763 -99.200 -91.000 PHE 381 1.000 69.037 39.169 34.968 -99.200 -91.000 TRP 395 1.040 65.906 23.817 46.807 -99.200 -91.000 TRP6 395 1.020 63.573 24.093 46.505 -99.200 -91.000 TRP 401 1.040 59.864 12.378 48.013 -99.200 -91.000 TRP6 401 1.020 58.479 12.288 46.104 -99.200 -91.000 TYR 419 0.840 51.688 18.944 60.140 -99.200 -91.000 TRP 431 1.040 57.401 -2.116 42.030 -99.200 -91.000 TRP6 431 1.020 55.559 -3.406 42.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cx5A1 ALA 27 HA 0.01 0.02 0.20 -0.75 4.34 3.82 3cx5A1 ALA 27 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 3cx5A1 GLU 28 H -0.01 -0.00 0.18 -0.55 8.60 8.22 3cx5A1 GLU 28 HA -0.03 0.07 0.54 -0.75 4.29 4.12 3cx5A1 GLU 28 HB2 -0.03 -0.01 0.19 -0.04 2.09 2.20 3cx5A1 GLU 28 HB3 -0.03 0.07 -0.16 -0.04 1.99 1.83 3cx5A1 GLU 28 HG2 -0.04 0.11 -0.28 -0.04 2.34 2.09 3cx5A1 GLU 28 HG3 -0.03 -0.01 -0.05 -0.04 2.34 2.20 3cx5A1 VAL 29 H -0.01 -0.05 0.20 -0.55 8.24 7.83 3cx5A1 VAL 29 HA -0.00 0.03 0.62 -0.75 4.13 4.02 3cx5A1 VAL 29 HB -0.03 0.19 0.20 -0.04 2.12 2.44 3cx5A1 VAL 29 HG13 -0.01 0.06 -0.05 -0.04 0.97 0.93 3cx5A1 VAL 29 HG23 -0.01 -0.04 -0.07 -0.04 0.95 0.78 3cx5A1 THR 30 H -0.04 0.05 0.25 -0.55 8.28 7.99 3cx5A1 THR 30 HA -0.13 0.19 0.68 -0.75 4.39 4.38 3cx5A1 THR 30 HB -0.59 0.03 0.03 -0.04 4.32 3.74 3cx5A1 THR 30 HG23 -0.15 -0.01 0.01 -0.04 1.22 1.04 3cx5A1 GLN 31 H -0.14 0.17 0.14 -0.55 8.47 8.09 3cx5A1 GLN 31 HA 0.02 0.25 0.98 -0.75 4.36 4.85 3cx5A1 GLN 31 HB2 -0.02 0.03 -0.11 -0.04 2.15 2.00 3cx5A1 GLN 31 HB3 -0.03 -0.04 0.20 -0.04 2.02 2.10 3cx5A1 GLN 31 HG2 -0.01 0.16 0.06 -0.04 2.40 2.56 3cx5A1 GLN 31 HG3 -0.00 -0.06 -0.18 -0.04 2.39 2.11 3cx5A1 GLN 31 HE21 -0.00 -0.08 -0.15 -0.04 6.97 6.69 3cx5A1 GLN 31 HE22 -0.01 0.25 -0.04 -0.04 7.69 7.85 3cx5A1 LEU 32 H 0.14 0.53 0.29 -0.55 8.37 8.78 3cx5A1 LEU 32 HA 0.02 0.21 1.07 -0.75 4.35 4.90 3cx5A1 LEU 32 HB2 0.37 -0.03 0.07 -0.04 1.64 2.02 3cx5A1 LEU 32 HB3 0.10 0.03 -0.01 -0.04 1.64 1.73 3cx5A1 LEU 32 HG -0.14 -0.11 -0.21 -0.04 1.64 1.13 3cx5A1 LEU 32 HD13 0.15 -0.01 -0.06 -0.04 0.93 0.97 3cx5A1 LEU 32 HD23 -0.01 0.06 0.04 -0.04 0.89 0.94 3cx5A1 SER 33 H 0.03 0.26 0.19 -0.55 8.46 8.38 3cx5A1 SER 33 HA 0.02 0.22 0.88 -0.75 4.49 4.86 3cx5A1 SER 33 HB2 0.01 0.07 -0.15 -0.04 3.95 3.84 3cx5A1 SER 33 HB3 0.01 0.02 0.04 -0.04 3.93 3.95 3cx5A1 ASN 34 H 0.01 0.16 0.13 -0.55 8.53 8.28 3cx5A1 ASN 34 HA 0.01 0.19 0.78 -0.75 4.76 4.98 3cx5A1 ASN 34 HB2 0.01 0.04 0.12 -0.04 2.88 3.01 3cx5A1 ASN 34 HB3 0.01 -0.00 -0.05 -0.04 2.79 2.71 3cx5A1 ASN 34 HD21 -0.00 0.06 0.00 -0.04 7.03 7.05 3cx5A1 ASN 34 HD22 0.02 -0.08 -0.13 -0.04 7.74 7.50 3cx5A1 GLY 35 H 0.01 -0.02 -0.09 -0.55 8.43 7.78 3cx5A1 GLY 35 HA2 0.00 0.05 0.33 -0.51 4.01 3.88 3cx5A1 GLY 35 HA3 0.00 0.15 0.47 -0.51 4.01 4.12 3cx5A1 ILE 36 H 0.00 0.15 0.06 -0.55 8.25 7.91 3cx5A1 ILE 36 HA 0.00 0.25 0.75 -0.75 4.18 4.43 3cx5A1 ILE 36 HB -0.00 -0.06 0.08 -0.04 1.89 1.86 3cx5A1 ILE 36 HG12 0.01 0.08 -0.07 -0.04 1.49 1.47 3cx5A1 ILE 36 HG13 0.00 -0.08 -0.10 -0.04 1.21 1.00 3cx5A1 ILE 36 HG23 -0.01 0.03 -0.17 -0.04 0.93 0.73 3cx5A1 ILE 36 HD13 0.01 0.02 -0.09 -0.04 0.88 0.78 3cx5A1 VAL 37 H -0.00 0.34 0.19 -0.55 8.24 8.22 3cx5A1 VAL 37 HA 0.01 0.10 0.81 -0.75 4.13 4.29 3cx5A1 VAL 37 HB 0.00 -0.02 0.09 -0.04 2.12 2.15 3cx5A1 VAL 37 HG13 -0.01 -0.02 0.27 -0.04 0.97 1.17 3cx5A1 VAL 37 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.75 3cx5A1 VAL 38 H 0.04 0.68 0.46 -0.55 8.24 8.86 3cx5A1 VAL 38 HA -0.01 0.26 1.03 -0.75 4.13 4.66 3cx5A1 VAL 38 HB -0.01 -0.09 0.13 -0.04 2.12 2.11 3cx5A1 VAL 38 HG13 -0.13 -0.02 -0.17 -0.04 0.97 0.60 3cx5A1 VAL 38 HG23 -0.03 0.04 -0.08 -0.04 0.95 0.84 3cx5A1 ALA 39 H 0.02 0.72 0.34 -0.55 8.40 8.93 3cx5A1 ALA 39 HA 0.13 0.23 1.05 -0.75 4.34 4.99 3cx5A1 ALA 39 HB3 0.02 0.01 -0.06 -0.04 1.41 1.34 3cx5A1 THR 40 H 0.15 0.41 0.29 -0.55 8.28 8.58 3cx5A1 THR 40 HA 0.06 0.28 1.15 -0.75 4.39 5.13 3cx5A1 THR 40 HB 0.10 0.05 -0.03 -0.04 4.32 4.40 3cx5A1 THR 40 HG23 0.02 -0.01 -0.25 -0.04 1.22 0.94 3cx5A1 GLU 41 H 0.06 0.67 0.26 -0.55 8.60 9.04 3cx5A1 GLU 41 HA 0.05 0.02 0.87 -0.75 4.29 4.47 3cx5A1 GLU 41 HB2 0.02 0.05 -0.11 -0.04 2.09 2.01 3cx5A1 GLU 41 HB3 0.03 -0.06 0.21 -0.04 1.99 2.12 3cx5A1 GLU 41 HG2 0.01 0.03 -0.11 -0.04 2.34 2.23 3cx5A1 GLU 41 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 3cx5A1 HIS 42 H 0.14 0.06 0.15 -0.55 8.41 8.21 3cx5A1 HIS 42 HA 0.01 0.19 0.72 -0.75 4.63 4.80 3cx5A1 HIS 42 HB2 0.02 -0.00 0.19 -0.04 3.26 3.42 3cx5A1 HIS 42 HB3 0.01 -0.01 0.18 -0.04 3.20 3.34 3cx5A1 HIS 42 HD2 0.00 0.01 -0.01 -0.04 6.97 6.92 3cx5A1 HIS 42 HE1 -0.01 0.01 -0.09 -0.04 7.75 7.62 3cx5A1 ASN 43 H -0.41 0.64 0.31 -0.55 8.53 8.53 3cx5A1 ASN 43 HA -0.20 0.20 0.91 -0.75 4.76 4.92 3cx5A1 ASN 43 HB2 -0.08 0.08 -0.04 -0.04 2.88 2.80 3cx5A1 ASN 43 HB3 -0.11 -0.08 0.14 -0.04 2.79 2.70 3cx5A1 ASN 43 HD21 -0.01 0.06 -0.10 -0.04 7.03 6.94 3cx5A1 ASN 43 HD22 -0.02 -0.03 -0.04 -0.04 7.74 7.61 3cx5A1 PRO 44 HA -0.14 0.10 0.46 -0.51 4.44 4.35 3cx5A1 PRO 44 HB2 -0.01 0.06 -0.00 -0.04 2.28 2.28 3cx5A1 PRO 44 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 3cx5A1 PRO 44 HG2 -0.05 -0.02 0.09 -0.04 2.03 2.02 3cx5A1 PRO 44 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 3cx5A1 PRO 44 HD2 -0.13 0.15 0.25 -0.04 3.68 3.91 3cx5A1 PRO 44 HD3 -0.17 0.16 0.01 -0.04 3.65 3.61 3cx5A1 SER 45 H -0.07 0.08 -0.18 -0.55 8.46 7.74 3cx5A1 SER 45 HA -0.02 0.15 0.53 -0.75 4.49 4.39 3cx5A1 SER 45 HB2 0.04 0.01 0.09 -0.04 3.95 4.05 3cx5A1 SER 45 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 3cx5A1 ALA 46 H -0.07 0.22 -0.48 -0.55 8.40 7.52 3cx5A1 ALA 46 HA 0.09 0.04 0.55 -0.75 4.34 4.27 3cx5A1 ALA 46 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 3cx5A1 HIS 47 H 0.20 0.09 0.23 -0.55 8.41 8.39 3cx5A1 HIS 47 HA -0.00 0.24 0.91 -0.75 4.63 5.02 3cx5A1 HIS 47 HB2 -0.00 -0.03 0.12 -0.04 3.26 3.31 3cx5A1 HIS 47 HB3 -0.00 -0.02 0.19 -0.04 3.20 3.32 3cx5A1 HIS 47 HD2 -0.00 -0.04 0.05 -0.04 6.97 6.94 3cx5A1 HIS 47 HE1 -0.00 0.02 0.02 -0.04 7.75 7.74 3cx5A1 THR 48 H 0.06 0.02 0.09 -0.55 8.28 7.90 3cx5A1 THR 48 HA 0.03 0.22 0.92 -0.75 4.39 4.80 3cx5A1 THR 48 HB 0.02 0.09 0.15 -0.04 4.32 4.53 3cx5A1 THR 48 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 3cx5A1 ALA 49 H 0.01 0.71 0.34 -0.55 8.40 8.92 3cx5A1 ALA 49 HA 0.02 0.08 0.88 -0.75 4.34 4.57 3cx5A1 ALA 49 HB3 0.02 0.05 -0.20 -0.04 1.41 1.24 3cx5A1 SER 50 H 0.02 0.68 0.22 -0.55 8.46 8.83 3cx5A1 SER 50 HA 0.02 0.36 1.12 -0.75 4.49 5.24 3cx5A1 SER 50 HB2 0.02 -0.06 -0.15 -0.04 3.95 3.72 3cx5A1 SER 50 HB3 0.02 0.03 -0.20 -0.04 3.93 3.74 3cx5A1 VAL 51 H 0.03 0.71 0.36 -0.55 8.24 8.78 3cx5A1 VAL 51 HA 0.02 0.39 1.06 -0.75 4.13 4.85 3cx5A1 VAL 51 HB 0.03 -0.05 0.09 -0.04 2.12 2.14 3cx5A1 VAL 51 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 3cx5A1 VAL 51 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 3cx5A1 GLY 52 H 0.01 0.57 0.37 -0.55 8.43 8.84 3cx5A1 GLY 52 HA2 0.06 0.10 0.58 -0.51 4.01 4.23 3cx5A1 GLY 52 HA3 0.04 0.01 0.57 -0.51 4.01 4.12 3cx5A1 VAL 53 H 0.04 0.60 0.38 -0.55 8.24 8.71 3cx5A1 VAL 53 HA -0.12 0.26 1.18 -0.75 4.13 4.69 3cx5A1 VAL 53 HB -0.06 -0.01 -0.08 -0.04 2.12 1.93 3cx5A1 VAL 53 HG13 0.14 0.00 0.05 -0.04 0.97 1.12 3cx5A1 VAL 53 HG23 -0.65 0.01 -0.20 -0.04 0.95 0.07 3cx5A1 VAL 54 H -0.20 0.75 0.37 -0.55 8.24 8.61 3cx5A1 VAL 54 HA -0.05 0.20 1.20 -0.75 4.13 4.73 3cx5A1 VAL 54 HB -0.08 0.05 0.08 -0.04 2.12 2.12 3cx5A1 VAL 54 HG13 0.03 -0.01 -0.27 -0.04 0.97 0.69 3cx5A1 VAL 54 HG23 -0.04 -0.04 -0.16 -0.04 0.95 0.67 3cx5A1 PHE 55 H 0.18 0.73 0.43 -0.55 8.34 9.13 3cx5A1 PHE 55 HA 0.06 0.39 1.13 -0.75 4.62 5.44 3cx5A1 PHE 55 HB2 0.16 -0.07 0.17 -0.04 3.15 3.36 3cx5A1 PHE 55 HB3 0.14 0.10 0.07 -0.04 3.06 3.33 3cx5A1 PHE 55 HD2 0.02 0.10 -0.09 -0.04 7.28 7.27 3cx5A1 PHE 55 HE2 -0.49 0.01 -0.19 -0.04 7.38 6.67 3cx5A1 PHE 55 HZ -0.69 0.03 -0.12 -0.04 7.32 6.51 3cx5A1 GLY 56 H 0.21 0.76 0.31 -0.55 8.43 9.16 3cx5A1 GLY 56 HA2 0.18 0.00 0.53 -0.51 4.01 4.22 3cx5A1 GLY 56 HA3 0.13 0.06 0.43 -0.51 4.01 4.12 3cx5A1 SER 57 H 0.26 0.27 -0.66 -0.55 8.46 7.78 3cx5A1 SER 57 HA 0.10 0.15 0.72 -0.75 4.49 4.70 3cx5A1 SER 57 HB2 0.12 -0.05 -0.08 -0.04 3.95 3.90 3cx5A1 SER 57 HB3 -0.15 -0.03 -0.12 -0.04 3.93 3.59 3cx5A1 GLY 58 H 0.04 0.16 -0.13 -0.55 8.43 7.96 3cx5A1 GLY 58 HA2 0.03 0.17 0.55 -0.51 4.01 4.26 3cx5A1 GLY 58 HA3 -0.04 0.00 -0.15 -0.51 4.01 3.31 3cx5A1 ALA 59 H -0.10 0.55 0.29 -0.55 8.40 8.59 3cx5A1 ALA 59 HA -0.09 -0.06 0.39 -0.75 4.34 3.83 3cx5A1 ALA 59 HB3 -0.13 0.02 -0.06 -0.04 1.41 1.20 3cx5A1 ALA 60 H -0.07 0.45 -0.13 -0.55 8.40 8.10 3cx5A1 ALA 60 HA -0.07 0.32 0.34 -0.75 4.34 4.18 3cx5A1 ALA 60 HB3 -0.08 -0.02 -0.06 -0.04 1.41 1.20 3cx5A1 ASN 61 H -0.00 0.35 -0.63 -0.55 8.53 7.70 3cx5A1 ASN 61 HA 0.04 0.20 0.81 -0.75 4.76 5.05 3cx5A1 ASN 61 HB2 -0.08 0.06 -0.01 -0.04 2.88 2.82 3cx5A1 ASN 61 HB3 -0.08 0.01 0.11 -0.04 2.79 2.79 3cx5A1 ASN 61 HD21 0.07 0.05 0.01 -0.04 7.03 7.12 3cx5A1 ASN 61 HD22 0.10 0.05 0.01 -0.04 7.74 7.86 3cx5A1 GLU 62 H 0.01 0.36 -0.23 -0.55 8.60 8.20 3cx5A1 GLU 62 HA 0.12 0.13 0.69 -0.75 4.29 4.48 3cx5A1 GLU 62 HB2 -0.04 0.16 0.03 -0.04 2.09 2.19 3cx5A1 GLU 62 HB3 -0.03 -0.18 -0.01 -0.04 1.99 1.74 3cx5A1 GLU 62 HG2 -0.20 0.00 -0.09 -0.04 2.34 2.02 3cx5A1 GLU 62 HG3 -0.05 0.17 -0.07 -0.04 2.34 2.34 3cx5A1 ASN 63 H 0.04 0.00 0.10 -0.55 8.53 8.12 3cx5A1 ASN 63 HA 0.02 0.34 0.76 -0.75 4.76 5.13 3cx5A1 ASN 63 HB2 0.11 0.06 0.11 -0.04 2.88 3.12 3cx5A1 ASN 63 HB3 0.08 0.16 -0.07 -0.04 2.79 2.91 3cx5A1 ASN 63 HD21 0.11 0.02 -0.04 -0.04 7.03 7.08 3cx5A1 ASN 63 HD22 0.10 0.16 -0.07 -0.04 7.74 7.89 3cx5A1 PRO 64 HA -0.18 0.08 0.37 -0.51 4.44 4.20 3cx5A1 PRO 64 HB2 -0.79 0.03 0.01 -0.04 2.28 1.50 3cx5A1 PRO 64 HB3 -0.33 0.04 0.09 -0.04 2.02 1.78 3cx5A1 PRO 64 HG2 -0.06 0.08 0.04 -0.04 2.03 2.05 3cx5A1 PRO 64 HG3 -0.09 0.08 0.02 -0.04 2.03 2.00 3cx5A1 PRO 64 HD2 0.05 0.10 0.15 -0.04 3.68 3.94 3cx5A1 PRO 64 HD3 0.00 0.22 0.16 -0.04 3.65 4.00 3cx5A1 TYR 65 H 0.03 0.04 -0.47 -0.55 8.29 7.35 3cx5A1 TYR 65 HA -0.00 0.23 0.85 -0.75 4.56 4.88 3cx5A1 TYR 65 HB2 0.01 0.00 -0.01 -0.04 3.06 3.02 3cx5A1 TYR 65 HB3 0.00 0.06 0.04 -0.04 2.98 3.04 3cx5A1 TYR 65 HD2 0.01 0.01 -0.04 -0.04 7.15 7.09 3cx5A1 TYR 65 HE2 0.01 0.03 -0.04 -0.04 6.85 6.80 3cx5A1 ASN 66 H 0.05 0.12 -0.05 -0.55 8.53 8.10 3cx5A1 ASN 66 HA 0.03 0.29 0.80 -0.75 4.76 5.13 3cx5A1 ASN 66 HB2 0.04 -0.00 0.12 -0.04 2.88 3.00 3cx5A1 ASN 66 HB3 0.08 0.03 -0.02 -0.04 2.79 2.83 3cx5A1 ASN 66 HD21 0.20 0.11 0.01 -0.04 7.03 7.31 3cx5A1 ASN 66 HD22 0.17 0.05 0.01 -0.04 7.74 7.92 3cx5A1 ASN 67 H -0.05 0.17 -0.34 -0.55 8.53 7.77 3cx5A1 ASN 67 HA -0.08 -0.03 0.36 -0.75 4.76 4.26 3cx5A1 ASN 67 HB2 -0.09 0.19 0.03 -0.04 2.88 2.96 3cx5A1 ASN 67 HB3 -0.09 -0.04 0.09 -0.04 2.79 2.70 3cx5A1 ASN 67 HD21 -0.10 0.38 -0.11 -0.04 7.03 7.16 3cx5A1 ASN 67 HD22 -0.09 -0.06 -0.02 -0.04 7.74 7.53 3cx5A1 GLY 68 H -0.12 0.08 0.19 -0.55 8.43 8.04 3cx5A1 GLY 68 HA2 -0.10 0.08 0.05 -0.51 4.01 3.53 3cx5A1 GLY 68 HA3 -0.08 0.26 0.79 -0.51 4.01 4.46 3cx5A1 VAL 69 H -0.15 0.46 0.13 -0.55 8.24 8.14 3cx5A1 VAL 69 HA -0.11 0.07 0.34 -0.75 4.13 3.68 3cx5A1 VAL 69 HB -0.11 0.14 0.09 -0.04 2.12 2.20 3cx5A1 VAL 69 HG13 -0.58 0.00 0.01 -0.04 0.97 0.37 3cx5A1 VAL 69 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.76 3cx5A1 SER 70 H -0.30 0.10 -0.14 -0.55 8.46 7.57 3cx5A1 SER 70 HA 0.11 0.12 0.32 -0.75 4.49 4.28 3cx5A1 SER 70 HB2 -0.12 -0.00 -0.03 -0.04 3.95 3.75 3cx5A1 SER 70 HB3 0.01 0.05 -0.06 -0.04 3.93 3.89 3cx5A1 ASN 71 H -0.07 0.09 -0.34 -0.55 8.53 7.67 3cx5A1 ASN 71 HA 0.01 0.00 0.35 -0.75 4.76 4.37 3cx5A1 ASN 71 HB2 -0.08 0.13 0.12 -0.04 2.88 3.00 3cx5A1 ASN 71 HB3 -0.07 0.20 0.04 -0.04 2.79 2.93 3cx5A1 ASN 71 HD21 -0.09 -0.09 0.03 -0.04 7.03 6.84 3cx5A1 ASN 71 HD22 -0.09 0.40 0.11 -0.04 7.74 8.11 3cx5A1 LEU 72 H -0.02 0.40 -0.38 -0.55 8.37 7.82 3cx5A1 LEU 72 HA -0.04 0.03 0.41 -0.75 4.35 4.00 3cx5A1 LEU 72 HB2 -0.09 0.15 0.06 -0.04 1.64 1.72 3cx5A1 LEU 72 HB3 -0.15 0.07 0.03 -0.04 1.64 1.55 3cx5A1 LEU 72 HG -0.16 -0.06 -0.09 -0.04 1.64 1.29 3cx5A1 LEU 72 HD13 -0.17 -0.01 -0.07 -0.04 0.93 0.63 3cx5A1 LEU 72 HD23 -0.11 0.00 -0.10 -0.04 0.89 0.64 3cx5A1 TRP 73 H 0.24 0.46 -0.18 -0.55 7.97 7.94 3cx5A1 TRP 73 HA 0.21 -0.01 0.37 -0.75 4.62 4.44 3cx5A1 TRP 73 HB2 0.22 0.12 0.18 -0.04 3.23 3.71 3cx5A1 TRP 73 HB3 0.43 0.00 -0.08 -0.04 3.23 3.54 3cx5A1 TRP 73 HD1 -0.07 -0.02 -0.18 -0.04 7.22 6.91 3cx5A1 TRP 73 HE1 -0.01 0.22 0.10 -0.04 10.20 10.47 3cx5A1 TRP 73 HE3 0.27 -0.05 -0.00 -0.04 7.59 7.76 3cx5A1 TRP 73 HZ2 0.02 0.02 -0.34 -0.04 7.44 7.10 3cx5A1 TRP 73 HZ3 0.21 -0.01 -0.08 -0.04 7.13 7.21 3cx5A1 TRP 73 HH2 0.12 -0.00 -0.08 -0.04 7.19 7.18 3cx5A1 LYS 74 H 0.36 0.55 -0.15 -0.55 8.42 8.62 3cx5A1 LYS 74 HA 0.49 0.04 0.32 -0.75 4.32 4.42 3cx5A1 LYS 74 HB2 0.09 -0.03 -0.02 -0.04 1.87 1.88 3cx5A1 LYS 74 HB3 0.12 0.15 0.12 -0.04 1.79 2.14 3cx5A1 LYS 74 HG2 0.12 0.02 -0.41 -0.04 1.46 1.15 3cx5A1 LYS 74 HG3 0.11 -0.06 -0.11 -0.04 1.46 1.36 3cx5A1 LYS 74 HD2 -0.02 -0.14 -0.14 -0.04 1.69 1.36 3cx5A1 LYS 74 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 3cx5A1 LYS 74 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 3cx5A1 LYS 74 HE3 0.03 0.23 0.05 -0.04 2.99 3.26 3cx5A1 ASN 75 H 0.16 0.43 -0.33 -0.55 8.53 8.24 3cx5A1 ASN 75 HA 0.14 0.05 0.42 -0.75 4.76 4.61 3cx5A1 ASN 75 HB2 0.03 0.13 0.09 -0.04 2.88 3.09 3cx5A1 ASN 75 HB3 0.03 -0.06 -0.01 -0.04 2.79 2.71 3cx5A1 ASN 75 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.91 3cx5A1 ASN 75 HD22 0.05 0.40 0.12 -0.04 7.74 8.26 3cx5A1 ILE 76 H 0.22 0.47 -0.19 -0.55 8.25 8.20 3cx5A1 ILE 76 HA 0.10 0.02 0.63 -0.75 4.18 4.19 3cx5A1 ILE 76 HB 0.13 -0.03 0.06 -0.04 1.89 2.00 3cx5A1 ILE 76 HG12 0.03 -0.06 -0.01 -0.04 1.49 1.42 3cx5A1 ILE 76 HG13 0.49 0.27 0.12 -0.04 1.21 2.05 3cx5A1 ILE 76 HG23 -0.01 0.08 -0.01 -0.04 0.93 0.95 3cx5A1 ILE 76 HD13 0.50 -0.03 -0.23 -0.04 0.88 1.08 3cx5A1 PHE 77 H 0.50 0.51 -0.20 -0.55 8.34 8.60 3cx5A1 PHE 77 HA 0.20 0.01 0.41 -0.75 4.62 4.48 3cx5A1 PHE 77 HB2 0.36 0.01 0.05 -0.04 3.15 3.53 3cx5A1 PHE 77 HB3 0.39 0.20 0.11 -0.04 3.06 3.72 3cx5A1 PHE 77 HD2 0.11 0.02 -0.13 -0.04 7.28 7.24 3cx5A1 PHE 77 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 3cx5A1 PHE 77 HZ 0.15 0.00 -0.18 -0.04 7.32 7.25 3cx5A1 LEU 78 H 0.26 0.27 -0.35 -0.55 8.37 8.00 3cx5A1 LEU 78 HA -0.04 0.10 0.63 -0.75 4.35 4.29 3cx5A1 LEU 78 HB2 0.12 0.03 0.03 -0.04 1.64 1.77 3cx5A1 LEU 78 HB3 0.06 -0.06 0.11 -0.04 1.64 1.70 3cx5A1 LEU 78 HG 0.34 0.17 -0.08 -0.04 1.64 2.03 3cx5A1 LEU 78 HD13 0.10 -0.04 -0.05 -0.04 0.93 0.90 3cx5A1 LEU 78 HD23 0.13 -0.02 -0.25 -0.04 0.89 0.71 3cx5A1 SER 79 H 0.08 0.22 -0.78 -0.55 8.46 7.43 3cx5A1 SER 79 HA 0.03 0.07 0.47 -0.75 4.49 4.30 3cx5A1 SER 79 HB2 0.06 0.11 0.26 -0.04 3.95 4.34 3cx5A1 SER 79 HB3 0.06 0.11 0.13 -0.04 3.93 4.19 3cx5A1 LYS 80 H 0.01 0.16 0.18 -0.55 8.42 8.21 3cx5A1 LYS 80 HA -0.00 0.13 0.36 -0.75 4.32 4.06 3cx5A1 LYS 80 HB2 0.00 0.08 0.15 -0.04 1.87 2.05 3cx5A1 LYS 80 HB3 0.01 -0.04 0.16 -0.04 1.79 1.87 3cx5A1 LYS 80 HG2 0.00 -0.01 -0.18 -0.04 1.46 1.23 3cx5A1 LYS 80 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 3cx5A1 LYS 80 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 3cx5A1 LYS 80 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 3cx5A1 LYS 80 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 3cx5A1 LYS 80 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 3cx5A1 GLU 81 H 0.02 0.10 -0.11 -0.55 8.60 8.06 3cx5A1 GLU 81 HA 0.02 0.07 0.36 -0.75 4.29 3.98 3cx5A1 GLU 81 HB2 0.03 0.02 0.04 -0.04 2.09 2.14 3cx5A1 GLU 81 HB3 0.02 0.04 0.01 -0.04 1.99 2.02 3cx5A1 GLU 81 HG2 0.02 0.03 0.04 -0.04 2.34 2.39 3cx5A1 GLU 81 HG3 0.02 -0.08 0.09 -0.04 2.34 2.33 3cx5A1 ASN 82 H 0.03 0.14 -0.27 -0.55 8.53 7.88 3cx5A1 ASN 82 HA 0.08 0.01 0.42 -0.75 4.76 4.51 3cx5A1 ASN 82 HB2 0.03 -0.06 0.08 -0.04 2.88 2.90 3cx5A1 ASN 82 HB3 -0.03 0.28 -0.04 -0.04 2.79 2.96 3cx5A1 ASN 82 HD21 -0.16 -0.07 0.02 -0.04 7.03 6.78 3cx5A1 ASN 82 HD22 -0.37 0.55 0.14 -0.04 7.74 8.01 3cx5A1 SER 83 H -0.00 0.53 -0.22 -0.55 8.46 8.22 3cx5A1 SER 83 HA -0.11 0.05 0.49 -0.75 4.49 4.17 3cx5A1 SER 83 HB2 -0.02 -0.00 0.04 -0.04 3.95 3.92 3cx5A1 SER 83 HB3 -0.05 -0.07 0.02 -0.04 3.93 3.79 3cx5A1 ALA 84 H 0.00 0.73 -0.04 -0.55 8.40 8.54 3cx5A1 ALA 84 HA -0.01 0.02 0.46 -0.75 4.34 4.05 3cx5A1 ALA 84 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3cx5A1 VAL 85 H 0.05 0.42 -0.18 -0.55 8.24 7.99 3cx5A1 VAL 85 HA 0.05 0.00 0.37 -0.75 4.13 3.80 3cx5A1 VAL 85 HB 0.23 0.16 0.14 -0.04 2.12 2.62 3cx5A1 VAL 85 HG13 0.16 -0.02 -0.10 -0.04 0.97 0.97 3cx5A1 VAL 85 HG23 0.05 0.05 0.07 -0.04 0.95 1.07 3cx5A1 ALA 86 H 0.03 0.38 -0.27 -0.55 8.40 7.99 3cx5A1 ALA 86 HA -0.22 0.00 0.36 -0.75 4.34 3.74 3cx5A1 ALA 86 HB3 -0.68 0.02 0.03 -0.04 1.41 0.74 3cx5A1 ALA 87 H -0.07 0.63 -0.08 -0.55 8.40 8.33 3cx5A1 ALA 87 HA -0.07 0.08 0.54 -0.75 4.34 4.14 3cx5A1 ALA 87 HB3 -0.04 0.00 0.15 -0.04 1.41 1.48 3cx5A1 LYS 88 H -0.01 0.59 -0.13 -0.55 8.42 8.32 3cx5A1 LYS 88 HA -0.01 -0.01 0.42 -0.75 4.32 3.97 3cx5A1 LYS 88 HB2 0.01 0.19 0.13 -0.04 1.87 2.16 3cx5A1 LYS 88 HB3 0.01 -0.07 0.06 -0.04 1.79 1.74 3cx5A1 LYS 88 HG2 0.00 0.18 0.10 -0.04 1.46 1.70 3cx5A1 LYS 88 HG3 0.01 -0.07 0.00 -0.04 1.46 1.36 3cx5A1 LYS 88 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 3cx5A1 LYS 88 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 3cx5A1 LYS 88 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3cx5A1 LYS 88 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 3cx5A1 GLU 89 H -0.02 0.31 -0.45 -0.55 8.60 7.89 3cx5A1 GLU 89 HA -0.00 0.06 0.58 -0.75 4.29 4.17 3cx5A1 GLU 89 HB2 0.01 0.10 0.12 -0.04 2.09 2.28 3cx5A1 GLU 89 HB3 -0.03 0.00 0.00 -0.04 1.99 1.93 3cx5A1 GLU 89 HG2 0.04 -0.02 0.02 -0.04 2.34 2.34 3cx5A1 GLU 89 HG3 0.01 -0.06 0.10 -0.04 2.34 2.35 3cx5A1 GLY 90 H -0.03 0.52 -0.45 -0.55 8.43 7.93 3cx5A1 GLY 90 HA2 -0.03 0.04 0.35 -0.51 4.01 3.87 3cx5A1 GLY 90 HA3 -0.02 -0.04 0.55 -0.51 4.01 4.00 3cx5A1 LEU 91 H -0.09 0.49 0.09 -0.55 8.37 8.31 3cx5A1 LEU 91 HA -0.08 0.33 1.06 -0.75 4.35 4.91 3cx5A1 LEU 91 HB2 -0.22 0.14 0.02 -0.04 1.64 1.54 3cx5A1 LEU 91 HB3 -0.25 -0.07 -0.09 -0.04 1.64 1.19 3cx5A1 LEU 91 HG -0.09 -0.04 -0.17 -0.04 1.64 1.30 3cx5A1 LEU 91 HD13 -0.04 0.06 -0.39 -0.04 0.93 0.52 3cx5A1 LEU 91 HD23 -0.12 -0.03 -0.20 -0.04 0.89 0.49 3cx5A1 ALA 92 H -0.08 0.54 0.36 -0.55 8.40 8.66 3cx5A1 ALA 92 HA -0.09 0.16 0.92 -0.75 4.34 4.57 3cx5A1 ALA 92 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 3cx5A1 LEU 93 H -0.09 0.17 0.17 -0.55 8.37 8.07 3cx5A1 LEU 93 HA 0.00 0.31 1.05 -0.75 4.35 4.96 3cx5A1 LEU 93 HB2 -0.11 -0.03 0.06 -0.04 1.64 1.52 3cx5A1 LEU 93 HB3 -0.13 0.06 -0.01 -0.04 1.64 1.52 3cx5A1 LEU 93 HG -0.30 -0.06 -0.06 -0.04 1.64 1.17 3cx5A1 LEU 93 HD13 -0.41 0.05 -0.11 -0.04 0.93 0.41 3cx5A1 LEU 93 HD23 -0.58 0.01 -0.15 -0.04 0.89 0.13 3cx5A1 SER 94 H 0.22 0.72 0.36 -0.55 8.46 9.22 3cx5A1 SER 94 HA 0.10 0.14 0.78 -0.75 4.49 4.76 3cx5A1 SER 94 HB2 0.07 -0.05 -0.06 -0.04 3.95 3.86 3cx5A1 SER 94 HB3 0.05 -0.03 -0.11 -0.04 3.93 3.81 3cx5A1 SER 95 H 0.08 0.29 0.14 -0.55 8.46 8.41 3cx5A1 SER 95 HA -0.10 0.14 0.67 -0.75 4.49 4.45 3cx5A1 SER 95 HB2 0.19 0.03 -0.08 -0.04 3.95 4.06 3cx5A1 SER 95 HB3 0.15 -0.03 0.02 -0.04 3.93 4.02 3cx5A1 ASN 96 H -0.16 0.30 0.17 -0.55 8.53 8.29 3cx5A1 ASN 96 HA -0.06 0.18 0.94 -0.75 4.76 5.06 3cx5A1 ASN 96 HB2 0.00 0.02 -0.17 -0.04 2.88 2.69 3cx5A1 ASN 96 HB3 0.03 -0.04 -0.00 -0.04 2.79 2.74 3cx5A1 ASN 96 HD21 -0.07 0.02 -0.12 -0.04 7.03 6.82 3cx5A1 ASN 96 HD22 -0.04 0.02 0.01 -0.04 7.74 7.69 3cx5A1 ILE 97 H -0.11 0.20 0.10 -0.55 8.25 7.89 3cx5A1 ILE 97 HA -0.16 0.17 0.94 -0.75 4.18 4.38 3cx5A1 ILE 97 HB -0.11 -0.02 0.11 -0.04 1.89 1.84 3cx5A1 ILE 97 HG12 -0.05 -0.05 -0.12 -0.04 1.49 1.24 3cx5A1 ILE 97 HG13 -0.01 -0.04 -0.27 -0.04 1.21 0.85 3cx5A1 ILE 97 HG23 -0.10 0.02 -0.08 -0.04 0.93 0.72 3cx5A1 ILE 97 HD13 0.00 0.01 -0.17 -0.04 0.88 0.69 3cx5A1 SER 98 H -0.39 0.60 0.30 -0.55 8.46 8.42 3cx5A1 SER 98 HA -0.27 0.17 0.81 -0.75 4.49 4.45 3cx5A1 SER 98 HB2 -1.01 0.04 -0.11 -0.04 3.95 2.84 3cx5A1 SER 98 HB3 -1.46 0.06 0.04 -0.04 3.93 2.54 3cx5A1 ARG 99 H -0.13 0.15 0.16 -0.55 8.46 8.09 3cx5A1 ARG 99 HA -0.15 0.05 0.72 -0.75 4.34 4.20 3cx5A1 ARG 99 HB2 -0.12 -0.03 0.13 -0.04 1.90 1.84 3cx5A1 ARG 99 HB3 -0.27 0.06 -0.03 -0.04 1.80 1.52 3cx5A1 ARG 99 HG2 -0.24 0.06 -0.05 -0.04 1.67 1.39 3cx5A1 ARG 99 HG3 -0.20 -0.05 -0.00 -0.04 1.67 1.37 3cx5A1 ARG 99 HD2 -0.65 -0.03 -0.06 -0.04 3.22 2.44 3cx5A1 ARG 99 HD3 -0.73 -0.02 -0.05 -0.04 3.22 2.38 3cx5A1 ASP 100 H 0.06 0.04 0.07 -0.55 8.40 8.02 3cx5A1 ASP 100 HA 0.07 0.20 0.72 -0.75 4.63 4.86 3cx5A1 ASP 100 HB2 0.32 -0.01 0.04 -0.04 2.71 3.02 3cx5A1 ASP 100 HB3 0.19 0.16 0.02 -0.04 2.70 3.03 3cx5A1 PHE 101 H -0.17 -0.11 -0.19 -0.55 8.34 7.32 3cx5A1 PHE 101 HA 0.09 0.34 0.67 -0.75 4.62 4.97 3cx5A1 PHE 101 HB2 0.06 0.14 0.04 -0.04 3.15 3.34 3cx5A1 PHE 101 HB3 0.06 0.05 -0.26 -0.04 3.06 2.87 3cx5A1 PHE 101 HD2 0.04 -0.01 -0.22 -0.04 7.28 7.04 3cx5A1 PHE 101 HE2 0.02 -0.02 -0.11 -0.04 7.38 7.23 3cx5A1 PHE 101 HZ 0.02 -0.01 -0.14 -0.04 7.32 7.15 3cx5A1 GLN 102 H 0.35 0.58 0.32 -0.55 8.47 9.17 3cx5A1 GLN 102 HA -0.06 0.10 0.95 -0.75 4.36 4.61 3cx5A1 GLN 102 HB2 0.18 0.31 -0.10 -0.04 2.15 2.50 3cx5A1 GLN 102 HB3 0.37 -0.04 0.14 -0.04 2.02 2.45 3cx5A1 GLN 102 HG2 0.19 0.01 -0.12 -0.04 2.40 2.44 3cx5A1 GLN 102 HG3 0.02 -0.07 0.06 -0.04 2.39 2.36 3cx5A1 GLN 102 HE21 0.47 -0.07 -0.07 -0.04 6.97 7.27 3cx5A1 GLN 102 HE22 0.62 0.02 -0.07 -0.04 7.69 8.22 3cx5A1 SER 103 H -0.17 0.41 0.34 -0.55 8.46 8.48 3cx5A1 SER 103 HA -0.01 0.39 1.25 -0.75 4.49 5.37 3cx5A1 SER 103 HB2 0.01 0.02 -0.05 -0.04 3.95 3.89 3cx5A1 SER 103 HB3 0.16 0.00 -0.14 -0.04 3.93 3.91 3cx5A1 TYR 104 H 0.01 0.49 0.19 -0.55 8.29 8.43 3cx5A1 TYR 104 HA -0.19 0.16 0.87 -0.75 4.56 4.64 3cx5A1 TYR 104 HB2 -0.09 -0.01 0.20 -0.04 3.06 3.13 3cx5A1 TYR 104 HB3 -1.02 0.02 0.07 -0.04 2.98 2.01 3cx5A1 TYR 104 HD2 -0.59 0.05 -0.09 -0.04 7.15 6.47 3cx5A1 TYR 104 HE2 0.02 -0.01 -0.22 -0.04 6.85 6.61 3cx5A1 ILE 105 H 0.13 0.87 0.35 -0.55 8.25 9.06 3cx5A1 ILE 105 HA 0.10 0.20 1.12 -0.75 4.18 4.85 3cx5A1 ILE 105 HB 0.07 -0.02 -0.04 -0.04 1.89 1.86 3cx5A1 ILE 105 HG12 0.03 -0.04 -0.23 -0.04 1.49 1.20 3cx5A1 ILE 105 HG13 0.04 0.04 -0.26 -0.04 1.21 0.99 3cx5A1 ILE 105 HG23 0.05 -0.02 -0.33 -0.04 0.93 0.59 3cx5A1 ILE 105 HD13 0.02 -0.05 -0.41 -0.04 0.88 0.41 3cx5A1 VAL 106 H 0.08 0.78 0.39 -0.55 8.24 8.94 3cx5A1 VAL 106 HA 0.01 0.27 1.04 -0.75 4.13 4.70 3cx5A1 VAL 106 HB 0.04 -0.02 0.17 -0.04 2.12 2.26 3cx5A1 VAL 106 HG13 -0.16 0.00 -0.06 -0.04 0.97 0.71 3cx5A1 VAL 106 HG23 0.17 0.01 -0.13 -0.04 0.95 0.96 3cx5A1 SER 107 H -0.03 0.73 0.40 -0.55 8.46 9.01 3cx5A1 SER 107 HA 0.00 0.31 1.20 -0.75 4.49 5.25 3cx5A1 SER 107 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.00 3cx5A1 SER 107 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 3cx5A1 SER 108 H -0.00 0.63 0.42 -0.55 8.46 8.96 3cx5A1 SER 108 HA -0.02 0.21 0.72 -0.75 4.49 4.64 3cx5A1 SER 108 HB2 -0.01 -0.04 0.14 -0.04 3.95 3.99 3cx5A1 SER 108 HB3 -0.03 0.04 -0.29 -0.04 3.93 3.62 3cx5A1 LEU 109 H -0.00 0.20 0.23 -0.55 8.37 8.24 3cx5A1 LEU 109 HA 0.02 0.22 0.64 -0.75 4.35 4.47 3cx5A1 LEU 109 HB2 0.00 -0.08 0.21 -0.04 1.64 1.74 3cx5A1 LEU 109 HB3 0.01 -0.03 0.18 -0.04 1.64 1.76 3cx5A1 LEU 109 HG 0.01 0.00 0.12 -0.04 1.64 1.73 3cx5A1 LEU 109 HD13 0.03 0.02 0.13 -0.04 0.93 1.07 3cx5A1 LEU 109 HD23 0.00 0.00 0.13 -0.04 0.89 0.98 3cx5A1 PRO 110 HA 0.02 0.12 0.34 -0.51 4.44 4.40 3cx5A1 PRO 110 HB2 0.01 -0.00 0.02 -0.04 2.28 2.26 3cx5A1 PRO 110 HB3 0.01 0.13 0.08 -0.04 2.02 2.20 3cx5A1 PRO 110 HG2 0.00 -0.07 0.08 -0.04 2.03 2.01 3cx5A1 PRO 110 HG3 -0.02 0.12 0.06 -0.04 2.03 2.15 3cx5A1 PRO 110 HD2 0.02 0.08 0.30 -0.04 3.68 4.04 3cx5A1 PRO 110 HD3 0.02 0.22 -0.04 -0.04 3.65 3.81 3cx5A1 GLY 111 H 0.01 0.06 -0.35 -0.55 8.43 7.60 3cx5A1 GLY 111 HA2 0.00 0.14 0.56 -0.51 4.01 4.20 3cx5A1 GLY 111 HA3 0.00 0.05 0.27 -0.51 4.01 3.83 3cx5A1 SER 112 H 0.00 0.16 -0.15 -0.55 8.46 7.93 3cx5A1 SER 112 HA 0.00 0.10 0.56 -0.75 4.49 4.40 3cx5A1 SER 112 HB2 -0.00 0.00 0.14 -0.04 3.95 4.06 3cx5A1 SER 112 HB3 -0.00 0.04 0.21 -0.04 3.93 4.14 3cx5A1 THR 113 H 0.01 0.30 -0.93 -0.55 8.28 7.11 3cx5A1 THR 113 HA 0.01 0.08 0.24 -0.75 4.39 3.96 3cx5A1 THR 113 HB 0.01 0.14 -0.03 -0.04 4.32 4.40 3cx5A1 THR 113 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 3cx5A1 ASP 114 H 0.01 0.22 -0.20 -0.55 8.40 7.87 3cx5A1 ASP 114 HA 0.01 0.13 0.54 -0.75 4.63 4.55 3cx5A1 ASP 114 HB2 0.00 0.03 0.07 -0.04 2.71 2.78 3cx5A1 ASP 114 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 3cx5A1 LYS 115 H 0.01 0.19 -0.29 -0.55 8.42 7.78 3cx5A1 LYS 115 HA 0.03 0.05 0.43 -0.75 4.32 4.08 3cx5A1 LYS 115 HB2 0.01 0.17 0.14 -0.04 1.87 2.15 3cx5A1 LYS 115 HB3 0.02 0.05 -0.02 -0.04 1.79 1.79 3cx5A1 LYS 115 HG2 0.01 0.09 0.06 -0.04 1.46 1.58 3cx5A1 LYS 115 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 3cx5A1 LYS 115 HD2 0.01 -0.12 -0.08 -0.04 1.69 1.47 3cx5A1 LYS 115 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 3cx5A1 LYS 115 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 3cx5A1 LYS 115 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 3cx5A1 SER 116 H 0.02 0.26 -0.44 -0.55 8.46 7.76 3cx5A1 SER 116 HA 0.04 0.06 0.40 -0.75 4.49 4.24 3cx5A1 SER 116 HB2 0.02 0.19 0.07 -0.04 3.95 4.19 3cx5A1 SER 116 HB3 0.03 0.01 -0.03 -0.04 3.93 3.90 3cx5A1 LEU 117 H 0.04 0.30 -0.20 -0.55 8.37 7.96 3cx5A1 LEU 117 HA 0.05 0.03 0.33 -0.75 4.35 4.00 3cx5A1 LEU 117 HB2 0.02 0.13 0.13 -0.04 1.64 1.89 3cx5A1 LEU 117 HB3 0.02 0.03 -0.07 -0.04 1.64 1.58 3cx5A1 LEU 117 HG 0.02 0.00 0.02 -0.04 1.64 1.64 3cx5A1 LEU 117 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 3cx5A1 LEU 117 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 3cx5A1 ASP 118 H 0.05 0.37 -0.33 -0.55 8.40 7.94 3cx5A1 ASP 118 HA 0.03 0.05 0.39 -0.75 4.63 4.34 3cx5A1 ASP 118 HB2 0.06 0.13 0.10 -0.04 2.71 2.96 3cx5A1 ASP 118 HB3 0.04 -0.04 -0.01 -0.04 2.70 2.64 3cx5A1 PHE 119 H 0.19 0.44 -0.23 -0.55 8.34 8.18 3cx5A1 PHE 119 HA -0.02 -0.01 0.40 -0.75 4.62 4.23 3cx5A1 PHE 119 HB2 -0.02 0.06 0.10 -0.04 3.15 3.25 3cx5A1 PHE 119 HB3 -0.01 0.14 0.14 -0.04 3.06 3.29 3cx5A1 PHE 119 HD2 -0.02 0.03 -0.21 -0.04 7.28 7.04 3cx5A1 PHE 119 HE2 -0.19 0.00 -0.04 -0.04 7.38 7.11 3cx5A1 PHE 119 HZ -0.25 0.06 -0.02 -0.04 7.32 7.07 3cx5A1 LEU 120 H 0.18 0.65 -0.12 -0.55 8.37 8.54 3cx5A1 LEU 120 HA 0.03 -0.00 0.32 -0.75 4.35 3.95 3cx5A1 LEU 120 HB2 0.12 0.14 0.04 -0.04 1.64 1.89 3cx5A1 LEU 120 HB3 0.05 0.08 0.02 -0.04 1.64 1.75 3cx5A1 LEU 120 HG 0.06 -0.04 -0.14 -0.04 1.64 1.48 3cx5A1 LEU 120 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.79 3cx5A1 LEU 120 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.90 3cx5A1 ASN 121 H 0.02 0.74 -0.18 -0.55 8.53 8.57 3cx5A1 ASN 121 HA 0.03 0.04 0.28 -0.75 4.76 4.36 3cx5A1 ASN 121 HB2 0.02 0.07 0.08 -0.04 2.88 3.00 3cx5A1 ASN 121 HB3 0.00 0.07 0.17 -0.04 2.79 2.99 3cx5A1 ASN 121 HD21 0.01 -0.05 -0.07 -0.04 7.03 6.88 3cx5A1 ASN 121 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.66 3cx5A1 GLN 122 H -0.07 0.66 -0.18 -0.55 8.47 8.33 3cx5A1 GLN 122 HA -0.05 -0.10 0.44 -0.75 4.36 3.90 3cx5A1 GLN 122 HB2 -0.09 0.06 0.14 -0.04 2.15 2.22 3cx5A1 GLN 122 HB3 -0.27 0.17 0.24 -0.04 2.02 2.11 3cx5A1 GLN 122 HG2 -0.17 -0.07 -0.24 -0.04 2.40 1.88 3cx5A1 GLN 122 HG3 -0.08 -0.07 0.03 -0.04 2.39 2.23 3cx5A1 GLN 122 HE21 -0.04 -0.00 -0.03 -0.04 6.97 6.85 3cx5A1 GLN 122 HE22 -0.05 -0.02 -0.02 -0.04 7.69 7.56 3cx5A1 SER 123 H -0.32 0.74 -0.05 -0.55 8.46 8.28 3cx5A1 SER 123 HA -0.14 -0.11 0.40 -0.75 4.49 3.89 3cx5A1 SER 123 HB2 -0.44 0.12 0.08 -0.04 3.95 3.68 3cx5A1 SER 123 HB3 -0.27 -0.05 0.00 -0.04 3.93 3.56 3cx5A1 PHE 124 H -0.03 0.45 -0.27 -0.55 8.34 7.94 3cx5A1 PHE 124 HA -0.06 0.20 0.95 -0.75 4.62 4.96 3cx5A1 PHE 124 HB2 -0.04 0.10 0.03 -0.04 3.15 3.19 3cx5A1 PHE 124 HB3 -0.05 0.01 0.13 -0.04 3.06 3.11 3cx5A1 PHE 124 HD2 -0.12 0.12 -0.12 -0.04 7.28 7.12 3cx5A1 PHE 124 HE2 -0.39 -0.04 -0.07 -0.04 7.38 6.84 3cx5A1 PHE 124 HZ -1.93 -0.05 -0.09 -0.04 7.32 5.21 3cx5A1 ILE 125 H 0.07 0.09 -0.19 -0.55 8.25 7.66 3cx5A1 ILE 125 HA 0.06 0.13 0.75 -0.75 4.18 4.36 3cx5A1 ILE 125 HB 0.04 0.21 0.07 -0.04 1.89 2.16 3cx5A1 ILE 125 HG12 0.05 0.03 0.02 -0.04 1.49 1.55 3cx5A1 ILE 125 HG13 0.09 0.00 -0.53 -0.04 1.21 0.73 3cx5A1 ILE 125 HG23 0.02 -0.05 -0.16 -0.04 0.93 0.70 3cx5A1 ILE 125 HD13 0.04 -0.03 -0.10 -0.04 0.88 0.74 3cx5A1 GLN 126 H 0.01 0.24 0.26 -0.55 8.47 8.43 3cx5A1 GLN 126 HA 0.01 0.06 0.63 -0.75 4.36 4.32 3cx5A1 GLN 126 HB2 -0.00 -0.01 0.10 -0.04 2.15 2.19 3cx5A1 GLN 126 HB3 -0.02 0.02 0.30 -0.04 2.02 2.27 3cx5A1 GLN 126 HG2 0.00 -0.01 -0.00 -0.04 2.40 2.35 3cx5A1 GLN 126 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.32 3cx5A1 GLN 126 HE21 -0.00 -0.12 -0.15 -0.04 6.97 6.66 3cx5A1 GLN 126 HE22 0.01 0.01 -0.40 -0.04 7.69 7.27 3cx5A1 GLN 127 H -0.01 0.67 0.23 -0.55 8.47 8.81 3cx5A1 GLN 127 HA 0.03 -0.06 0.47 -0.75 4.36 4.04 3cx5A1 GLN 127 HB2 -0.00 0.20 0.06 -0.04 2.15 2.37 3cx5A1 GLN 127 HB3 0.04 -0.23 0.03 -0.04 2.02 1.82 3cx5A1 GLN 127 HG2 -0.01 -0.07 -0.01 -0.04 2.40 2.27 3cx5A1 GLN 127 HG3 -0.05 0.05 -0.03 -0.04 2.39 2.31 3cx5A1 GLN 127 HE21 -0.03 0.03 -0.09 -0.04 6.97 6.84 3cx5A1 GLN 127 HE22 -0.00 -0.11 -0.05 -0.04 7.69 7.48 3cx5A1 LYS 128 H 0.07 -0.27 0.07 -0.55 8.42 7.73 3cx5A1 LYS 128 HA 0.17 0.19 0.45 -0.75 4.32 4.38 3cx5A1 LYS 128 HB2 0.08 0.37 -0.18 -0.04 1.87 2.10 3cx5A1 LYS 128 HB3 0.06 -0.16 0.03 -0.04 1.79 1.68 3cx5A1 LYS 128 HG2 0.07 0.03 -0.05 -0.04 1.46 1.47 3cx5A1 LYS 128 HG3 0.09 -0.09 -0.19 -0.04 1.46 1.23 3cx5A1 LYS 128 HD2 0.23 -0.06 0.03 -0.04 1.69 1.85 3cx5A1 LYS 128 HD3 0.12 0.16 0.00 -0.04 1.68 1.92 3cx5A1 LYS 128 HE2 0.09 0.02 -0.03 -0.04 2.99 3.02 3cx5A1 LYS 128 HE3 0.14 -0.09 -0.05 -0.04 2.99 2.95 3cx5A1 ALA 129 H 0.05 0.29 0.13 -0.55 8.40 8.32 3cx5A1 ALA 129 HA 0.04 0.15 0.38 -0.75 4.34 4.15 3cx5A1 ALA 129 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 3cx5A1 ASN 130 H 0.05 -0.15 -0.32 -0.55 8.53 7.57 3cx5A1 ASN 130 HA 0.03 0.14 0.50 -0.75 4.76 4.67 3cx5A1 ASN 130 HB2 0.04 -0.03 0.06 -0.04 2.88 2.91 3cx5A1 ASN 130 HB3 0.02 0.07 -0.01 -0.04 2.79 2.83 3cx5A1 ASN 130 HD21 0.01 0.06 -0.03 -0.04 7.03 7.04 3cx5A1 ASN 130 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 3cx5A1 LEU 131 H 0.09 0.11 -0.10 -0.55 8.37 7.93 3cx5A1 LEU 131 HA 0.07 0.09 0.58 -0.75 4.35 4.34 3cx5A1 LEU 131 HB2 0.20 0.10 -0.00 -0.04 1.64 1.89 3cx5A1 LEU 131 HB3 0.17 0.05 0.00 -0.04 1.64 1.83 3cx5A1 LEU 131 HG 0.08 -0.12 -0.03 -0.04 1.64 1.53 3cx5A1 LEU 131 HD13 0.18 0.06 -0.06 -0.04 0.93 1.06 3cx5A1 LEU 131 HD23 0.06 0.02 -0.06 -0.04 0.89 0.86 3cx5A1 LEU 132 H 0.08 0.26 -0.25 -0.55 8.37 7.90 3cx5A1 LEU 132 HA 0.02 0.16 0.69 -0.75 4.35 4.47 3cx5A1 LEU 132 HB2 0.02 0.06 0.08 -0.04 1.64 1.76 3cx5A1 LEU 132 HB3 -0.09 -0.08 0.17 -0.04 1.64 1.59 3cx5A1 LEU 132 HG 0.15 0.06 -0.03 -0.04 1.64 1.78 3cx5A1 LEU 132 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.96 3cx5A1 LEU 132 HD23 -0.34 0.00 -0.08 -0.04 0.89 0.43 3cx5A1 SER 133 H 0.05 0.18 -0.70 -0.55 8.46 7.44 3cx5A1 SER 133 HA 0.01 0.14 0.47 -0.75 4.49 4.36 3cx5A1 SER 133 HB2 0.02 -0.09 0.15 -0.04 3.95 3.99 3cx5A1 SER 133 HB3 0.03 0.27 0.13 -0.04 3.93 4.32 3cx5A1 SER 134 H 0.02 0.19 0.19 -0.55 8.46 8.32 3cx5A1 SER 134 HA 0.07 0.10 0.41 -0.75 4.49 4.32 3cx5A1 SER 134 HB2 0.02 -0.03 0.17 -0.04 3.95 4.07 3cx5A1 SER 134 HB3 0.03 0.05 0.05 -0.04 3.93 4.03 3cx5A1 SER 135 H 0.03 0.09 -0.08 -0.55 8.46 7.96 3cx5A1 SER 135 HA 0.03 0.13 0.50 -0.75 4.49 4.40 3cx5A1 SER 135 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 3cx5A1 SER 135 HB3 0.02 0.05 0.00 -0.04 3.93 3.96 3cx5A1 ASN 136 H 0.05 0.08 -0.23 -0.55 8.53 7.88 3cx5A1 ASN 136 HA 0.02 0.07 0.55 -0.75 4.76 4.64 3cx5A1 ASN 136 HB2 0.04 -0.05 0.12 -0.04 2.88 2.94 3cx5A1 ASN 136 HB3 0.07 0.17 0.10 -0.04 2.79 3.08 3cx5A1 ASN 136 HD21 0.07 -0.01 0.12 -0.04 7.03 7.17 3cx5A1 ASN 136 HD22 0.07 0.56 0.22 -0.04 7.74 8.56 3cx5A1 PHE 137 H 0.17 0.62 -0.08 -0.55 8.34 8.49 3cx5A1 PHE 137 HA -0.07 0.07 0.42 -0.75 4.62 4.30 3cx5A1 PHE 137 HB2 -0.08 0.03 0.02 -0.04 3.15 3.08 3cx5A1 PHE 137 HB3 -0.05 0.08 0.05 -0.04 3.06 3.10 3cx5A1 PHE 137 HD2 -0.12 0.04 -0.09 -0.04 7.28 7.07 3cx5A1 PHE 137 HE2 -0.13 0.06 -0.11 -0.04 7.38 7.16 3cx5A1 PHE 137 HZ -0.09 0.15 -0.48 -0.04 7.32 6.86 3cx5A1 GLU 138 H 0.10 0.47 -0.12 -0.55 8.60 8.51 3cx5A1 GLU 138 HA -0.22 0.07 0.48 -0.75 4.29 3.87 3cx5A1 GLU 138 HB2 0.02 0.06 0.15 -0.04 2.09 2.27 3cx5A1 GLU 138 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 3cx5A1 GLU 138 HG2 0.17 0.13 0.17 -0.04 2.34 2.77 3cx5A1 GLU 138 HG3 0.06 -0.05 0.05 -0.04 2.34 2.37 3cx5A1 ALA 139 H -0.04 0.40 -0.24 -0.55 8.40 7.98 3cx5A1 ALA 139 HA -0.05 0.03 0.45 -0.75 4.34 4.01 3cx5A1 ALA 139 HB3 -0.02 0.02 0.15 -0.04 1.41 1.51 3cx5A1 THR 140 H -0.11 0.55 -0.19 -0.55 8.28 7.99 3cx5A1 THR 140 HA -0.07 0.02 0.47 -0.75 4.39 4.05 3cx5A1 THR 140 HB -0.16 0.08 0.15 -0.04 4.32 4.36 3cx5A1 THR 140 HG23 -0.05 -0.01 -0.21 -0.04 1.22 0.91 3cx5A1 LYS 141 H -0.37 0.65 -0.11 -0.55 8.42 8.04 3cx5A1 LYS 141 HA -0.28 -0.00 0.37 -0.75 4.32 3.65 3cx5A1 LYS 141 HB2 -0.91 0.04 0.11 -0.04 1.87 1.07 3cx5A1 LYS 141 HB3 -0.39 0.06 0.21 -0.04 1.79 1.63 3cx5A1 LYS 141 HG2 -0.17 -0.06 -0.22 -0.04 1.46 0.97 3cx5A1 LYS 141 HG3 -0.23 0.00 -0.01 -0.04 1.46 1.18 3cx5A1 LYS 141 HD2 -0.31 -0.01 -0.02 -0.04 1.69 1.31 3cx5A1 LYS 141 HD3 -0.16 -0.08 0.00 -0.04 1.68 1.41 3cx5A1 LYS 141 HE2 -0.05 -0.11 0.01 -0.04 2.99 2.80 3cx5A1 LYS 141 HE3 -0.05 0.27 0.09 -0.04 2.99 3.26 3cx5A1 LYS 142 H -0.15 0.60 -0.16 -0.55 8.42 8.16 3cx5A1 LYS 142 HA -0.07 0.00 0.38 -0.75 4.32 3.88 3cx5A1 LYS 142 HB2 -0.07 0.07 0.14 -0.04 1.87 1.97 3cx5A1 LYS 142 HB3 -0.06 0.13 0.14 -0.04 1.79 1.95 3cx5A1 LYS 142 HG2 -0.04 -0.03 -0.08 -0.04 1.46 1.26 3cx5A1 LYS 142 HG3 -0.04 -0.03 0.05 -0.04 1.46 1.40 3cx5A1 LYS 142 HD2 -0.03 -0.00 0.00 -0.04 1.69 1.62 3cx5A1 LYS 142 HD3 -0.03 0.01 0.00 -0.04 1.68 1.62 3cx5A1 LYS 142 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3cx5A1 LYS 142 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3cx5A1 SER 143 H -0.08 0.38 -0.42 -0.55 8.46 7.79 3cx5A1 SER 143 HA -0.04 -0.00 0.44 -0.75 4.49 4.14 3cx5A1 SER 143 HB2 -0.04 0.04 0.15 -0.04 3.95 4.06 3cx5A1 SER 143 HB3 -0.05 0.17 0.23 -0.04 3.93 4.24 3cx5A1 VAL 144 H -0.08 0.63 0.01 -0.55 8.24 8.25 3cx5A1 VAL 144 HA -0.05 0.02 0.50 -0.75 4.13 3.85 3cx5A1 VAL 144 HB -0.06 -0.04 0.05 -0.04 2.12 2.02 3cx5A1 VAL 144 HG13 -0.06 0.09 0.02 -0.04 0.97 0.98 3cx5A1 VAL 144 HG23 -0.10 0.04 -0.09 -0.04 0.95 0.76 3cx5A1 LEU 145 H -0.07 0.50 -0.33 -0.55 8.37 7.93 3cx5A1 LEU 145 HA -0.04 0.00 0.38 -0.75 4.35 3.93 3cx5A1 LEU 145 HB2 -0.06 0.25 0.17 -0.04 1.64 1.95 3cx5A1 LEU 145 HB3 -0.04 -0.01 -0.02 -0.04 1.64 1.53 3cx5A1 LEU 145 HG -0.03 -0.07 -0.02 -0.04 1.64 1.48 3cx5A1 LEU 145 HD13 -0.05 -0.00 -0.11 -0.04 0.93 0.72 3cx5A1 LEU 145 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.70 3cx5A1 LYS 146 H -0.03 0.49 -0.13 -0.55 8.42 8.19 3cx5A1 LYS 146 HA -0.01 0.03 0.46 -0.75 4.32 4.03 3cx5A1 LYS 146 HB2 -0.02 0.05 0.13 -0.04 1.87 1.99 3cx5A1 LYS 146 HB3 -0.02 0.13 0.12 -0.04 1.79 1.98 3cx5A1 LYS 146 HG2 -0.01 -0.02 -0.10 -0.04 1.46 1.29 3cx5A1 LYS 146 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 3cx5A1 LYS 146 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 3cx5A1 LYS 146 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.64 3cx5A1 LYS 146 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 3cx5A1 LYS 146 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3cx5A1 GLN 147 H -0.03 0.34 -0.36 -0.55 8.47 7.88 3cx5A1 GLN 147 HA -0.00 0.01 0.40 -0.75 4.36 4.01 3cx5A1 GLN 147 HB2 -0.03 0.28 0.23 -0.04 2.15 2.59 3cx5A1 GLN 147 HB3 -0.04 0.13 0.21 -0.04 2.02 2.27 3cx5A1 GLN 147 HG2 -0.04 -0.05 -0.06 -0.04 2.40 2.21 3cx5A1 GLN 147 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.33 3cx5A1 GLN 147 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.83 3cx5A1 GLN 147 HE22 -0.02 0.05 -0.06 -0.04 7.69 7.61 3cx5A1 VAL 148 H -0.03 0.77 -0.02 -0.55 8.24 8.41 3cx5A1 VAL 148 HA 0.00 -0.02 0.39 -0.75 4.13 3.74 3cx5A1 VAL 148 HB -0.03 0.10 0.07 -0.04 2.12 2.22 3cx5A1 VAL 148 HG13 -0.00 -0.03 -0.21 -0.04 0.97 0.69 3cx5A1 VAL 148 HG23 -0.09 0.04 -0.02 -0.04 0.95 0.84 3cx5A1 GLN 149 H 0.00 0.50 -0.31 -0.55 8.47 8.11 3cx5A1 GLN 149 HA 0.02 -0.02 0.40 -0.75 4.36 4.01 3cx5A1 GLN 149 HB2 -0.00 0.11 0.14 -0.04 2.15 2.35 3cx5A1 GLN 149 HB3 -0.00 0.10 0.13 -0.04 2.02 2.20 3cx5A1 GLN 149 HG2 -0.00 -0.03 -0.12 -0.04 2.40 2.21 3cx5A1 GLN 149 HG3 0.00 -0.05 0.03 -0.04 2.39 2.34 3cx5A1 GLN 149 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 3cx5A1 GLN 149 HE22 -0.01 -0.00 -0.08 -0.04 7.69 7.56 3cx5A1 ASP 150 H 0.02 0.53 -0.25 -0.55 8.40 8.15 3cx5A1 ASP 150 HA -0.02 0.03 0.45 -0.75 4.63 4.34 3cx5A1 ASP 150 HB2 0.02 0.18 0.19 -0.04 2.71 3.05 3cx5A1 ASP 150 HB3 -0.01 -0.09 0.03 -0.04 2.70 2.59 3cx5A1 PHE 151 H 0.15 0.48 -0.13 -0.55 8.34 8.28 3cx5A1 PHE 151 HA -0.10 -0.06 0.48 -0.75 4.62 4.18 3cx5A1 PHE 151 HB2 -0.06 0.02 0.10 -0.04 3.15 3.17 3cx5A1 PHE 151 HB3 -0.06 0.15 0.19 -0.04 3.06 3.30 3cx5A1 PHE 151 HD2 -0.06 0.04 -0.07 -0.04 7.28 7.15 3cx5A1 PHE 151 HE2 -0.05 -0.01 -0.09 -0.04 7.38 7.19 3cx5A1 PHE 151 HZ -0.05 0.06 -0.34 -0.04 7.32 6.95 3cx5A1 GLU 152 H 0.14 0.59 -0.09 -0.55 8.60 8.69 3cx5A1 GLU 152 HA -0.12 0.02 0.41 -0.75 4.29 3.84 3cx5A1 GLU 152 HB2 0.11 0.16 0.15 -0.04 2.09 2.46 3cx5A1 GLU 152 HB3 0.03 0.04 -0.02 -0.04 1.99 2.00 3cx5A1 GLU 152 HG2 0.08 -0.06 0.02 -0.04 2.34 2.34 3cx5A1 GLU 152 HG3 0.08 0.00 0.06 -0.04 2.34 2.44 3cx5A1 ASP 153 H -0.06 0.25 -0.46 -0.55 8.40 7.58 3cx5A1 ASP 153 HA -0.04 0.08 0.62 -0.75 4.63 4.54 3cx5A1 ASP 153 HB2 -0.02 0.18 0.13 -0.04 2.71 2.96 3cx5A1 ASP 153 HB3 -0.05 0.00 0.11 -0.04 2.70 2.72 3cx5A1 ASN 154 H -0.23 0.38 -0.03 -0.55 8.53 8.10 3cx5A1 ASN 154 HA -0.48 0.22 1.14 -0.75 4.76 4.89 3cx5A1 ASN 154 HB2 -0.17 0.05 0.04 -0.04 2.88 2.76 3cx5A1 ASN 154 HB3 -0.19 -0.08 0.03 -0.04 2.79 2.51 3cx5A1 ASN 154 HD21 -0.04 -0.03 -0.04 -0.04 7.03 6.88 3cx5A1 ASN 154 HD22 -0.07 0.09 0.07 -0.04 7.74 7.80 3cx5A1 ASP 155 H -0.45 0.36 0.19 -0.55 8.40 7.96 3cx5A1 ASP 155 HA -0.41 0.07 0.69 -0.75 4.63 4.22 3cx5A1 ASP 155 HB2 -0.22 0.03 0.15 -0.04 2.71 2.62 3cx5A1 ASP 155 HB3 -0.86 0.08 0.27 -0.04 2.70 2.15 3cx5A1 HIS 156 H -0.87 0.38 0.11 -0.55 8.41 7.48 3cx5A1 HIS 156 HA -0.53 0.11 0.30 -0.75 4.63 3.75 3cx5A1 HIS 156 HB2 -2.16 0.01 0.09 -0.04 3.26 1.16 3cx5A1 HIS 156 HB3 -1.52 -0.05 -0.04 -0.04 3.20 1.56 3cx5A1 HIS 156 HD2 -0.86 -0.05 0.07 -0.04 6.97 6.08 3cx5A1 HIS 156 HE1 -0.19 0.19 -0.01 -0.04 7.75 7.70 3cx5A1 PRO 157 HA 0.02 0.10 0.39 -0.51 4.44 4.44 3cx5A1 PRO 157 HB2 0.08 0.07 -0.08 -0.04 2.28 2.31 3cx5A1 PRO 157 HB3 0.24 0.05 0.02 -0.04 2.02 2.28 3cx5A1 PRO 157 HG2 -0.06 -0.01 0.01 -0.04 2.03 1.93 3cx5A1 PRO 157 HG3 0.08 0.09 0.02 -0.04 2.03 2.17 3cx5A1 PRO 157 HD2 -0.36 0.05 0.12 -0.04 3.68 3.45 3cx5A1 PRO 157 HD3 -0.47 0.14 0.09 -0.04 3.65 3.37 3cx5A1 ASN 158 H -0.14 0.15 -0.31 -0.55 8.53 7.69 3cx5A1 ASN 158 HA 0.06 0.10 0.47 -0.75 4.76 4.63 3cx5A1 ASN 158 HB2 0.02 0.05 0.02 -0.04 2.88 2.94 3cx5A1 ASN 158 HB3 0.30 0.01 -0.03 -0.04 2.79 3.03 3cx5A1 ASN 158 HD21 0.05 0.03 -0.05 -0.04 7.03 7.02 3cx5A1 ASN 158 HD22 0.07 0.02 -0.02 -0.04 7.74 7.77 3cx5A1 ARG 159 H -0.37 0.50 -0.14 -0.55 8.46 7.91 3cx5A1 ARG 159 HA -0.06 -0.01 0.38 -0.75 4.34 3.89 3cx5A1 ARG 159 HB2 -0.70 0.10 0.07 -0.04 1.90 1.33 3cx5A1 ARG 159 HB3 -0.33 0.10 0.17 -0.04 1.80 1.70 3cx5A1 ARG 159 HG2 0.04 -0.07 -0.27 -0.04 1.67 1.33 3cx5A1 ARG 159 HG3 0.02 -0.06 -0.00 -0.04 1.67 1.58 3cx5A1 ARG 159 HD2 -0.20 0.17 -0.11 -0.04 3.22 3.04 3cx5A1 ARG 159 HD3 -0.11 -0.10 -0.14 -0.04 3.22 2.83 3cx5A1 VAL 160 H -0.04 0.52 -0.31 -0.55 8.24 7.86 3cx5A1 VAL 160 HA 0.12 0.03 0.29 -0.75 4.13 3.81 3cx5A1 VAL 160 HB 0.07 0.12 0.01 -0.04 2.12 2.28 3cx5A1 VAL 160 HG13 0.11 -0.04 -0.39 -0.04 0.97 0.61 3cx5A1 VAL 160 HG23 0.06 0.02 -0.10 -0.04 0.95 0.89 3cx5A1 LEU 161 H 0.08 0.38 -0.25 -0.55 8.37 8.04 3cx5A1 LEU 161 HA 0.11 0.02 0.32 -0.75 4.35 4.05 3cx5A1 LEU 161 HB2 0.06 0.07 0.08 -0.04 1.64 1.81 3cx5A1 LEU 161 HB3 0.09 0.07 0.09 -0.04 1.64 1.85 3cx5A1 LEU 161 HG 0.18 -0.02 -0.15 -0.04 1.64 1.61 3cx5A1 LEU 161 HD13 -0.19 -0.01 -0.07 -0.04 0.93 0.62 3cx5A1 LEU 161 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 3cx5A1 GLU 162 H 0.15 0.52 -0.33 -0.55 8.60 8.39 3cx5A1 GLU 162 HA 0.11 0.01 0.39 -0.75 4.29 4.04 3cx5A1 GLU 162 HB2 0.20 0.11 0.11 -0.04 2.09 2.47 3cx5A1 GLU 162 HB3 0.05 0.12 0.07 -0.04 1.99 2.19 3cx5A1 GLU 162 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.27 3cx5A1 GLU 162 HG3 -0.06 0.05 -0.00 -0.04 2.34 2.28 3cx5A1 HIS 163 H 0.20 0.47 -0.21 -0.55 8.41 8.32 3cx5A1 HIS 163 HA 0.07 0.03 0.42 -0.75 4.63 4.39 3cx5A1 HIS 163 HB2 0.05 0.10 0.13 -0.04 3.26 3.50 3cx5A1 HIS 163 HB3 0.04 -0.05 0.03 -0.04 3.20 3.18 3cx5A1 HIS 163 HD2 0.02 -0.02 0.00 -0.04 6.97 6.93 3cx5A1 HIS 163 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.69 3cx5A1 LEU 164 H 0.17 0.36 -0.45 -0.55 8.37 7.91 3cx5A1 LEU 164 HA 0.09 0.02 0.25 -0.75 4.35 3.95 3cx5A1 LEU 164 HB2 0.12 0.06 0.05 -0.04 1.64 1.82 3cx5A1 LEU 164 HB3 0.02 0.08 -0.05 -0.04 1.64 1.64 3cx5A1 LEU 164 HG 0.16 -0.04 -0.27 -0.04 1.64 1.45 3cx5A1 LEU 164 HD13 0.17 -0.01 -0.27 -0.04 0.93 0.77 3cx5A1 LEU 164 HD23 0.11 0.01 -0.26 -0.04 0.89 0.71 3cx5A1 HIS 165 H 0.24 0.40 -0.21 -0.55 8.41 8.29 3cx5A1 HIS 165 HA 0.18 -0.01 0.29 -0.75 4.63 4.33 3cx5A1 HIS 165 HB2 0.06 0.17 0.08 -0.04 3.26 3.53 3cx5A1 HIS 165 HB3 0.13 0.19 -0.11 -0.04 3.20 3.36 3cx5A1 HIS 165 HD2 0.17 0.01 -0.12 -0.04 6.97 6.99 3cx5A1 HIS 165 HE1 0.03 -0.06 -0.11 -0.04 7.75 7.56 3cx5A1 SER 166 H 0.13 0.37 -0.27 -0.55 8.46 8.14 3cx5A1 SER 166 HA 0.07 0.09 0.40 -0.75 4.49 4.30 3cx5A1 SER 166 HB2 -0.04 0.07 0.07 -0.04 3.95 4.01 3cx5A1 SER 166 HB3 0.03 0.02 0.14 -0.04 3.93 4.08 3cx5A1 THR 167 H 0.05 0.51 -0.20 -0.55 8.28 8.09 3cx5A1 THR 167 HA -0.01 0.06 0.59 -0.75 4.39 4.27 3cx5A1 THR 167 HB 0.03 -0.04 -0.00 -0.04 4.32 4.27 3cx5A1 THR 167 HG23 0.00 0.08 -0.01 -0.04 1.22 1.24 3cx5A1 ALA 168 H -0.11 0.55 -0.13 -0.55 8.40 8.17 3cx5A1 ALA 168 HA -0.57 0.16 0.39 -0.75 4.34 3.56 3cx5A1 ALA 168 HB3 -0.48 -0.03 -0.02 -0.04 1.41 0.84 3cx5A1 PHE 169 H -0.01 0.50 -0.38 -0.55 8.34 7.89 3cx5A1 PHE 169 HA -0.00 0.46 0.88 -0.75 4.62 5.20 3cx5A1 PHE 169 HB2 0.04 0.14 -0.29 -0.04 3.15 3.00 3cx5A1 PHE 169 HB3 0.04 -0.21 -0.02 -0.04 3.06 2.84 3cx5A1 PHE 169 HD2 0.13 0.18 -0.35 -0.04 7.28 7.20 3cx5A1 PHE 169 HE2 0.26 -0.04 -0.27 -0.04 7.38 7.29 3cx5A1 PHE 169 HZ 0.31 0.02 -0.31 -0.04 7.32 7.30 3cx5A1 GLN 170 H -0.01 0.29 -0.44 -0.55 8.47 7.76 3cx5A1 GLN 170 HA 0.04 -0.02 0.39 -0.75 4.36 4.02 3cx5A1 GLN 170 HB2 0.00 -0.13 0.06 -0.04 2.15 2.04 3cx5A1 GLN 170 HB3 -0.01 0.12 0.22 -0.04 2.02 2.32 3cx5A1 GLN 170 HG2 -0.05 0.15 0.02 -0.04 2.40 2.47 3cx5A1 GLN 170 HG3 -0.01 -0.06 -0.08 -0.04 2.39 2.19 3cx5A1 GLN 170 HE21 -0.06 -0.14 0.03 -0.04 6.97 6.76 3cx5A1 GLN 170 HE22 -0.08 0.49 0.14 -0.04 7.69 8.19 3cx5A1 ASN 171 H 0.02 0.08 0.17 -0.55 8.53 8.26 3cx5A1 ASN 171 HA 0.02 -0.07 0.30 -0.75 4.76 4.26 3cx5A1 ASN 171 HB2 0.03 0.24 0.06 -0.04 2.88 3.17 3cx5A1 ASN 171 HB3 0.03 -0.06 0.18 -0.04 2.79 2.90 3cx5A1 ASN 171 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 3cx5A1 ASN 171 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 3cx5A1 THR 172 H 0.06 0.27 -0.13 -0.55 8.28 7.92 3cx5A1 THR 172 HA 0.04 0.19 0.73 -0.75 4.39 4.59 3cx5A1 THR 172 HB 0.12 0.38 -0.15 -0.04 4.32 4.63 3cx5A1 THR 172 HG23 0.07 -0.11 -0.05 -0.04 1.22 1.09 3cx5A1 PRO 173 HA -0.02 0.08 0.39 -0.51 4.44 4.38 3cx5A1 PRO 173 HB2 -0.05 -0.16 0.10 -0.04 2.28 2.13 3cx5A1 PRO 173 HB3 -0.02 0.52 0.22 -0.04 2.02 2.70 3cx5A1 PRO 173 HG2 0.01 0.20 0.12 -0.04 2.03 2.31 3cx5A1 PRO 173 HG3 0.01 0.01 0.12 -0.04 2.03 2.13 3cx5A1 PRO 173 HD2 0.01 0.04 0.03 -0.04 3.68 3.72 3cx5A1 PRO 173 HD3 0.02 0.17 0.17 -0.04 3.65 3.97 3cx5A1 LEU 174 H -0.11 0.10 -0.29 -0.55 8.37 7.52 3cx5A1 LEU 174 HA -0.21 0.03 0.32 -0.75 4.35 3.73 3cx5A1 LEU 174 HB2 -0.46 -0.05 -0.01 -0.04 1.64 1.08 3cx5A1 LEU 174 HB3 -0.70 0.11 -0.17 -0.04 1.64 0.84 3cx5A1 LEU 174 HG -0.63 0.01 -0.09 -0.04 1.64 0.90 3cx5A1 LEU 174 HD13 -0.38 -0.01 -0.08 -0.04 0.93 0.41 3cx5A1 LEU 174 HD23 -0.88 -0.00 -0.19 -0.04 0.89 -0.23 3cx5A1 SER 175 H 0.03 0.58 -0.46 -0.55 8.46 8.06 3cx5A1 SER 175 HA 0.16 0.14 0.14 -0.75 4.49 4.18 3cx5A1 SER 175 HB2 0.06 -0.02 -0.02 -0.04 3.95 3.93 3cx5A1 SER 175 HB3 0.12 0.24 -0.46 -0.04 3.93 3.79 3cx5A1 LEU 176 H -0.04 0.34 -0.30 -0.55 8.37 7.82 3cx5A1 LEU 176 HA -0.06 0.06 0.40 -0.75 4.35 4.00 3cx5A1 LEU 176 HB2 -0.07 0.15 -0.07 -0.04 1.64 1.61 3cx5A1 LEU 176 HB3 -0.08 -0.05 -0.14 -0.04 1.64 1.33 3cx5A1 LEU 176 HG -0.06 -0.06 -0.31 -0.04 1.64 1.17 3cx5A1 LEU 176 HD13 -0.07 -0.03 -0.18 -0.04 0.93 0.60 3cx5A1 LEU 176 HD23 -0.03 0.03 -0.10 -0.04 0.89 0.75 3cx5A1 PRO 177 HA -0.13 0.09 0.45 -0.51 4.44 4.34 3cx5A1 PRO 177 HB2 -0.12 -0.09 -0.03 -0.04 2.28 2.00 3cx5A1 PRO 177 HB3 -0.11 0.10 0.04 -0.04 2.02 2.01 3cx5A1 PRO 177 HG2 -0.10 -0.16 -0.14 -0.04 2.03 1.58 3cx5A1 PRO 177 HG3 -0.09 0.07 -0.10 -0.04 2.03 1.87 3cx5A1 PRO 177 HD2 -0.09 0.03 0.13 -0.04 3.68 3.70 3cx5A1 PRO 177 HD3 -0.09 0.28 0.13 -0.04 3.65 3.93 3cx5A1 THR 178 H -0.17 0.16 0.10 -0.55 8.28 7.83 3cx5A1 THR 178 HA -0.15 0.10 0.34 -0.75 4.39 3.93 3cx5A1 THR 178 HB -0.16 0.08 -0.09 -0.04 4.32 4.11 3cx5A1 THR 178 HG23 -0.18 0.00 -0.10 -0.04 1.22 0.90 3cx5A1 ARG 179 H -0.22 0.07 -0.21 -0.55 8.46 7.55 3cx5A1 ARG 179 HA -0.16 0.10 0.58 -0.75 4.34 4.12 3cx5A1 ARG 179 HB2 -0.29 0.08 -0.00 -0.04 1.90 1.65 3cx5A1 ARG 179 HB3 -0.22 0.01 0.07 -0.04 1.80 1.61 3cx5A1 ARG 179 HG2 -0.48 0.02 -0.02 -0.04 1.67 1.15 3cx5A1 ARG 179 HG3 -0.29 0.01 -0.08 -0.04 1.67 1.27 3cx5A1 ARG 179 HD2 -0.37 -0.15 0.01 -0.04 3.22 2.67 3cx5A1 ARG 179 HD3 -0.94 0.05 -0.02 -0.04 3.22 2.27 3cx5A1 GLY 180 H -0.13 0.15 -0.60 -0.55 8.43 7.30 3cx5A1 GLY 180 HA2 -0.10 0.01 -0.07 -0.51 4.01 3.34 3cx5A1 GLY 180 HA3 -0.09 0.17 0.44 -0.51 4.01 4.02 3cx5A1 THR 181 H -0.07 0.30 0.07 -0.55 8.28 8.03 3cx5A1 THR 181 HA -0.04 0.24 0.89 -0.75 4.39 4.72 3cx5A1 THR 181 HB -0.03 -0.05 0.10 -0.04 4.32 4.30 3cx5A1 THR 181 HG23 -0.07 0.03 -0.08 -0.04 1.22 1.06 3cx5A1 LEU 182 H -0.01 0.21 0.10 -0.55 8.37 8.12 3cx5A1 LEU 182 HA -0.02 0.11 0.35 -0.75 4.35 4.04 3cx5A1 LEU 182 HB2 -0.00 -0.04 0.12 -0.04 1.64 1.68 3cx5A1 LEU 182 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.64 3cx5A1 LEU 182 HG 0.01 -0.01 -0.00 -0.04 1.64 1.59 3cx5A1 LEU 182 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 3cx5A1 LEU 182 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 3cx5A1 GLU 183 H -0.01 0.07 -0.14 -0.55 8.60 7.98 3cx5A1 GLU 183 HA 0.00 0.09 0.35 -0.75 4.29 3.99 3cx5A1 GLU 183 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.06 3cx5A1 GLU 183 HB3 0.01 0.08 -0.03 -0.04 1.99 2.01 3cx5A1 GLU 183 HG2 0.01 0.05 0.02 -0.04 2.34 2.37 3cx5A1 GLU 183 HG3 0.01 0.04 0.02 -0.04 2.34 2.36 3cx5A1 SER 184 H -0.03 0.04 -0.19 -0.55 8.46 7.74 3cx5A1 SER 184 HA 0.02 0.11 0.49 -0.75 4.49 4.36 3cx5A1 SER 184 HB2 -0.02 0.04 -0.20 -0.04 3.95 3.72 3cx5A1 SER 184 HB3 -0.06 0.11 0.15 -0.04 3.93 4.08 3cx5A1 LEU 185 H -0.03 0.46 -0.20 -0.55 8.37 8.05 3cx5A1 LEU 185 HA -0.04 0.02 0.33 -0.75 4.35 3.91 3cx5A1 LEU 185 HB2 -0.04 0.09 0.11 -0.04 1.64 1.76 3cx5A1 LEU 185 HB3 -0.05 -0.02 -0.10 -0.04 1.64 1.43 3cx5A1 LEU 185 HG -0.07 -0.04 -0.07 -0.04 1.64 1.42 3cx5A1 LEU 185 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.85 3cx5A1 LEU 185 HD23 -0.06 0.00 -0.28 -0.04 0.89 0.51 3cx5A1 GLU 186 H -0.01 0.58 -0.09 -0.55 8.60 8.53 3cx5A1 GLU 186 HA -0.02 0.06 0.45 -0.75 4.29 4.02 3cx5A1 GLU 186 HB2 -0.00 -0.05 0.10 -0.04 2.09 2.10 3cx5A1 GLU 186 HB3 -0.01 -0.06 0.09 -0.04 1.99 1.96 3cx5A1 GLU 186 HG2 -0.00 0.25 0.19 -0.04 2.34 2.75 3cx5A1 GLU 186 HG3 0.01 -0.00 -0.06 -0.04 2.34 2.25 3cx5A1 ASN 187 H 0.01 0.24 -0.65 -0.55 8.53 7.58 3cx5A1 ASN 187 HA 0.03 0.10 0.68 -0.75 4.76 4.81 3cx5A1 ASN 187 HB2 0.04 0.02 0.04 -0.04 2.88 2.94 3cx5A1 ASN 187 HB3 0.05 0.12 0.07 -0.04 2.79 2.99 3cx5A1 ASN 187 HD21 0.02 -0.07 0.04 -0.04 7.03 6.98 3cx5A1 ASN 187 HD22 0.02 0.04 0.05 -0.04 7.74 7.82 3cx5A1 LEU 188 H 0.03 0.32 -0.26 -0.55 8.37 7.91 3cx5A1 LEU 188 HA 0.05 -0.02 0.55 -0.75 4.35 4.18 3cx5A1 LEU 188 HB2 0.02 0.24 0.16 -0.04 1.64 2.02 3cx5A1 LEU 188 HB3 0.11 -0.09 -0.09 -0.04 1.64 1.53 3cx5A1 LEU 188 HG 0.02 -0.13 -0.02 -0.04 1.64 1.47 3cx5A1 LEU 188 HD13 0.02 0.06 -0.06 -0.04 0.93 0.91 3cx5A1 LEU 188 HD23 -0.04 -0.02 -0.25 -0.04 0.89 0.55 3cx5A1 VAL 189 H 0.03 0.09 0.24 -0.55 8.24 8.05 3cx5A1 VAL 189 HA 0.08 0.28 0.86 -0.75 4.13 4.59 3cx5A1 VAL 189 HB -0.11 -0.10 0.14 -0.04 2.12 2.01 3cx5A1 VAL 189 HG13 0.02 0.08 -0.13 -0.04 0.97 0.90 3cx5A1 VAL 189 HG23 -0.04 -0.04 0.03 -0.04 0.95 0.86 3cx5A1 VAL 190 H -0.74 0.23 0.13 -0.55 8.24 7.31 3cx5A1 VAL 190 HA -0.84 0.09 0.34 -0.75 4.13 2.96 3cx5A1 VAL 190 HB -0.34 -0.03 0.10 -0.04 2.12 1.81 3cx5A1 VAL 190 HG13 -0.24 0.02 -0.04 -0.04 0.97 0.67 3cx5A1 VAL 190 HG23 -0.87 0.03 0.05 -0.04 0.95 0.12 3cx5A1 ALA 191 H -0.17 0.09 -0.31 -0.55 8.40 7.46 3cx5A1 ALA 191 HA -0.06 0.08 0.39 -0.75 4.34 3.99 3cx5A1 ALA 191 HB3 -0.05 0.03 0.04 -0.04 1.41 1.39 3cx5A1 ASP 192 H -0.06 0.31 -0.12 -0.55 8.40 7.99 3cx5A1 ASP 192 HA 0.03 0.05 0.39 -0.75 4.63 4.35 3cx5A1 ASP 192 HB2 -0.01 0.12 0.15 -0.04 2.71 2.93 3cx5A1 ASP 192 HB3 0.03 0.01 0.04 -0.04 2.70 2.74 3cx5A1 LEU 193 H -0.10 0.28 -0.24 -0.55 8.37 7.77 3cx5A1 LEU 193 HA 0.06 0.03 0.38 -0.75 4.35 4.07 3cx5A1 LEU 193 HB2 -0.31 0.21 0.17 -0.04 1.64 1.66 3cx5A1 LEU 193 HB3 -0.92 0.00 -0.04 -0.04 1.64 0.64 3cx5A1 LEU 193 HG -0.29 -0.03 -0.06 -0.04 1.64 1.21 3cx5A1 LEU 193 HD13 -1.26 0.01 -0.12 -0.04 0.93 -0.49 3cx5A1 LEU 193 HD23 -0.09 0.02 -0.11 -0.04 0.89 0.67 3cx5A1 GLU 194 H 0.04 0.46 -0.07 -0.55 8.60 8.48 3cx5A1 GLU 194 HA 0.28 0.03 0.37 -0.75 4.29 4.22 3cx5A1 GLU 194 HB2 0.03 0.09 0.16 -0.04 2.09 2.33 3cx5A1 GLU 194 HB3 0.06 -0.01 0.00 -0.04 1.99 2.00 3cx5A1 GLU 194 HG2 0.12 -0.01 -0.00 -0.04 2.34 2.41 3cx5A1 GLU 194 HG3 0.00 0.18 0.05 -0.04 2.34 2.53 3cx5A1 SER 195 H 0.07 0.60 -0.11 -0.55 8.46 8.47 3cx5A1 SER 195 HA 0.01 0.02 0.36 -0.75 4.49 4.13 3cx5A1 SER 195 HB2 0.08 0.08 0.12 -0.04 3.95 4.19 3cx5A1 SER 195 HB3 0.03 -0.02 0.01 -0.04 3.93 3.91 3cx5A1 PHE 196 H 0.25 0.46 -0.21 -0.55 8.34 8.28 3cx5A1 PHE 196 HA 0.05 0.05 0.39 -0.75 4.62 4.36 3cx5A1 PHE 196 HB2 0.07 0.02 0.10 -0.04 3.15 3.29 3cx5A1 PHE 196 HB3 0.16 0.10 0.09 -0.04 3.06 3.37 3cx5A1 PHE 196 HD2 -0.26 0.02 -0.17 -0.04 7.28 6.82 3cx5A1 PHE 196 HE2 -0.23 0.07 -0.22 -0.04 7.38 6.96 3cx5A1 PHE 196 HZ -0.32 0.06 -0.26 -0.04 7.32 6.76 3cx5A1 ALA 197 H 0.10 0.59 -0.07 -0.55 8.40 8.47 3cx5A1 ALA 197 HA -1.51 -0.05 0.42 -0.75 4.34 2.44 3cx5A1 ALA 197 HB3 -0.25 0.03 0.09 -0.04 1.41 1.23 3cx5A1 ASN 198 H -0.11 0.65 -0.09 -0.55 8.53 8.43 3cx5A1 ASN 198 HA -0.13 0.06 0.32 -0.75 4.76 4.26 3cx5A1 ASN 198 HB2 -0.08 0.07 0.07 -0.04 2.88 2.91 3cx5A1 ASN 198 HB3 -0.08 -0.06 0.01 -0.04 2.79 2.62 3cx5A1 ASN 198 HD21 -0.00 -0.10 -0.07 -0.04 7.03 6.82 3cx5A1 ASN 198 HD22 -0.02 -0.03 -0.08 -0.04 7.74 7.57 3cx5A1 ASN 199 H -0.27 0.29 -0.43 -0.55 8.53 7.57 3cx5A1 ASN 199 HA -0.29 0.12 0.66 -0.75 4.76 4.51 3cx5A1 ASN 199 HB2 -0.34 0.07 0.14 -0.04 2.88 2.71 3cx5A1 ASN 199 HB3 -0.62 -0.10 0.05 -0.04 2.79 2.07 3cx5A1 ASN 199 HD21 -0.07 -0.13 -0.02 -0.04 7.03 6.77 3cx5A1 ASN 199 HD22 -0.08 0.40 0.02 -0.04 7.74 8.04 3cx5A1 HIS 200 H -0.53 0.36 -0.06 -0.55 8.41 7.64 3cx5A1 HIS 200 HA -0.26 0.20 1.06 -0.75 4.63 4.88 3cx5A1 HIS 200 HB2 -1.11 0.01 -0.02 -0.04 3.26 2.10 3cx5A1 HIS 200 HB3 -0.37 -0.06 -0.04 -0.04 3.20 2.69 3cx5A1 HIS 200 HD2 -1.47 0.01 -0.01 -0.04 6.97 5.45 3cx5A1 HIS 200 HE1 -0.10 0.07 0.01 -0.04 7.75 7.68 3cx5A1 PHE 201 H -0.54 0.34 0.15 -0.55 8.34 7.74 3cx5A1 PHE 201 HA -1.35 0.03 0.52 -0.75 4.62 3.07 3cx5A1 PHE 201 HB2 -0.57 0.15 0.24 -0.04 3.15 2.94 3cx5A1 PHE 201 HB3 -0.81 0.00 0.12 -0.04 3.06 2.33 3cx5A1 PHE 201 HD2 -1.16 0.04 -0.12 -0.04 7.28 6.00 3cx5A1 PHE 201 HE2 -1.25 -0.02 -0.09 -0.04 7.38 5.98 3cx5A1 PHE 201 HZ -0.56 -0.07 -0.09 -0.04 7.32 6.55 3cx5A1 LEU 202 H 0.06 0.59 -0.01 -0.55 8.37 8.46 3cx5A1 LEU 202 HA 0.02 0.27 0.89 -0.75 4.35 4.77 3cx5A1 LEU 202 HB2 0.01 -0.08 -0.07 -0.04 1.64 1.45 3cx5A1 LEU 202 HB3 -0.01 0.02 0.04 -0.04 1.64 1.64 3cx5A1 LEU 202 HG -0.14 -0.14 -0.80 -0.04 1.64 0.51 3cx5A1 LEU 202 HD13 -0.12 0.04 -0.42 -0.04 0.93 0.39 3cx5A1 LEU 202 HD23 -0.09 0.12 -0.18 -0.04 0.89 0.70 3cx5A1 ASN 203 H 0.04 0.36 0.21 -0.55 8.53 8.59 3cx5A1 ASN 203 HA 0.05 0.04 0.38 -0.75 4.76 4.48 3cx5A1 ASN 203 HB2 0.03 0.17 0.15 -0.04 2.88 3.18 3cx5A1 ASN 203 HB3 0.02 -0.05 0.15 -0.04 2.79 2.87 3cx5A1 ASN 203 HD21 0.01 0.02 -0.35 -0.04 7.03 6.66 3cx5A1 ASN 203 HD22 0.01 -0.09 -0.04 -0.04 7.74 7.58 3cx5A1 SER 204 H 0.02 0.15 -0.15 -0.55 8.46 7.95 3cx5A1 SER 204 HA 0.02 0.11 0.57 -0.75 4.49 4.43 3cx5A1 SER 204 HB2 0.01 -0.00 0.09 -0.04 3.95 4.01 3cx5A1 SER 204 HB3 0.01 -0.10 0.02 -0.04 3.93 3.81 3cx5A1 ASN 205 H 0.08 0.30 -0.44 -0.55 8.53 7.93 3cx5A1 ASN 205 HA 0.08 0.19 0.89 -0.75 4.76 5.16 3cx5A1 ASN 205 HB2 0.06 -0.02 0.05 -0.04 2.88 2.93 3cx5A1 ASN 205 HB3 0.16 0.13 0.21 -0.04 2.79 3.25 3cx5A1 ASN 205 HD21 0.19 -0.09 -0.25 -0.04 7.03 6.85 3cx5A1 ASN 205 HD22 0.15 0.37 0.16 -0.04 7.74 8.38 3cx5A1 ALA 206 H 0.05 0.33 -0.19 -0.55 8.40 8.04 3cx5A1 ALA 206 HA -0.07 0.27 1.15 -0.75 4.34 4.94 3cx5A1 ALA 206 HB3 -0.15 -0.04 -0.07 -0.04 1.41 1.11 3cx5A1 VAL 207 H -0.21 0.34 0.26 -0.55 8.24 8.08 3cx5A1 VAL 207 HA -0.05 0.22 0.79 -0.75 4.13 4.33 3cx5A1 VAL 207 HB -0.07 -0.06 0.08 -0.04 2.12 2.02 3cx5A1 VAL 207 HG13 -0.03 -0.02 -0.26 -0.04 0.97 0.62 3cx5A1 VAL 207 HG23 -0.03 0.00 -0.27 -0.04 0.95 0.62 3cx5A1 VAL 208 H -0.05 0.54 0.29 -0.55 8.24 8.47 3cx5A1 VAL 208 HA -0.07 0.19 1.06 -0.75 4.13 4.55 3cx5A1 VAL 208 HB -0.04 -0.01 0.06 -0.04 2.12 2.10 3cx5A1 VAL 208 HG13 -0.03 -0.00 0.05 -0.04 0.97 0.94 3cx5A1 VAL 208 HG23 -0.02 0.00 -0.07 -0.04 0.95 0.81 3cx5A1 VAL 209 H -0.03 0.53 0.34 -0.55 8.24 8.54 3cx5A1 VAL 209 HA -0.01 0.40 1.18 -0.75 4.13 4.94 3cx5A1 VAL 209 HB -0.00 -0.04 -0.02 -0.04 2.12 2.02 3cx5A1 VAL 209 HG13 -0.03 0.03 -0.16 -0.04 0.97 0.77 3cx5A1 VAL 209 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 3cx5A1 GLY 210 H 0.02 0.52 0.37 -0.55 8.43 8.79 3cx5A1 GLY 210 HA2 0.01 0.31 1.02 -0.51 4.01 4.85 3cx5A1 GLY 210 HA3 0.01 -0.06 0.31 -0.51 4.01 3.76 3cx5A1 THR 211 H 0.02 0.69 0.32 -0.55 8.28 8.76 3cx5A1 THR 211 HA 0.03 0.28 0.99 -0.75 4.39 4.93 3cx5A1 THR 211 HB 0.02 -0.06 0.13 -0.04 4.32 4.37 3cx5A1 THR 211 HG23 0.02 -0.02 -0.37 -0.04 1.22 0.81 3cx5A1 GLY 212 H -0.00 0.25 0.26 -0.55 8.43 8.39 3cx5A1 GLY 212 HA2 -0.02 -0.01 0.41 -0.51 4.01 3.89 3cx5A1 GLY 212 HA3 0.00 0.11 0.85 -0.51 4.01 4.47 3cx5A1 ASN 213 H -0.00 0.72 0.31 -0.55 8.53 9.01 3cx5A1 ASN 213 HA -0.07 0.07 0.80 -0.75 4.76 4.81 3cx5A1 ASN 213 HB2 -0.05 0.18 0.07 -0.04 2.88 3.04 3cx5A1 ASN 213 HB3 0.00 -0.08 0.11 -0.04 2.79 2.78 3cx5A1 ASN 213 HD21 0.16 -0.07 -0.04 -0.04 7.03 7.04 3cx5A1 ASN 213 HD22 -0.09 0.05 -0.07 -0.04 7.74 7.60 3cx5A1 ILE 214 H 0.26 0.35 0.01 -0.55 8.25 8.32 3cx5A1 ILE 214 HA 0.08 0.12 0.50 -0.75 4.18 4.13 3cx5A1 ILE 214 HB 0.03 0.01 -0.12 -0.04 1.89 1.78 3cx5A1 ILE 214 HG12 0.06 0.01 -0.59 -0.04 1.49 0.92 3cx5A1 ILE 214 HG13 0.08 -0.05 -0.39 -0.04 1.21 0.80 3cx5A1 ILE 214 HG23 0.03 0.03 -0.16 -0.04 0.93 0.79 3cx5A1 ILE 214 HD13 0.02 -0.04 -0.19 -0.04 0.88 0.63 3cx5A1 LYS 215 H 0.00 0.16 0.09 -0.55 8.42 8.12 3cx5A1 LYS 215 HA -0.08 0.18 0.74 -0.75 4.32 4.42 3cx5A1 LYS 215 HB2 -0.04 -0.08 0.07 -0.04 1.87 1.77 3cx5A1 LYS 215 HB3 -0.06 -0.05 0.08 -0.04 1.79 1.72 3cx5A1 LYS 215 HG2 -0.31 0.07 -0.05 -0.04 1.46 1.13 3cx5A1 LYS 215 HG3 -0.11 0.01 -0.06 -0.04 1.46 1.26 3cx5A1 LYS 215 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.58 3cx5A1 LYS 215 HD3 -0.09 0.00 0.00 -0.04 1.68 1.55 3cx5A1 LYS 215 HE2 -0.06 0.03 -0.02 -0.04 2.99 2.90 3cx5A1 LYS 215 HE3 -0.13 0.03 -0.03 -0.04 2.99 2.81 3cx5A1 HIS 216 H 0.09 0.20 0.15 -0.55 8.41 8.30 3cx5A1 HIS 216 HA -0.00 0.15 0.34 -0.75 4.63 4.36 3cx5A1 HIS 216 HB2 -0.01 0.03 0.12 -0.04 3.26 3.37 3cx5A1 HIS 216 HB3 -0.02 -0.01 0.11 -0.04 3.20 3.24 3cx5A1 HIS 216 HD2 -0.01 0.00 -0.20 -0.04 6.97 6.71 3cx5A1 HIS 216 HE1 -0.01 0.34 -0.17 -0.04 7.75 7.86 3cx5A1 GLU 217 H 0.07 0.11 -0.06 -0.55 8.60 8.18 3cx5A1 GLU 217 HA 0.02 0.11 0.36 -0.75 4.29 4.02 3cx5A1 GLU 217 HB2 0.00 -0.04 0.03 -0.04 2.09 2.05 3cx5A1 GLU 217 HB3 0.01 0.08 -0.03 -0.04 1.99 2.01 3cx5A1 GLU 217 HG2 0.05 0.06 0.01 -0.04 2.34 2.42 3cx5A1 GLU 217 HG3 0.05 -0.07 0.05 -0.04 2.34 2.33 3cx5A1 ASP 218 H -0.02 0.03 -0.39 -0.55 8.40 7.48 3cx5A1 ASP 218 HA -0.02 0.09 0.34 -0.75 4.63 4.28 3cx5A1 ASP 218 HB2 -0.02 -0.06 0.06 -0.04 2.71 2.66 3cx5A1 ASP 218 HB3 -0.02 0.12 0.05 -0.04 2.70 2.81 3cx5A1 LEU 219 H -0.07 0.30 -0.33 -0.55 8.37 7.72 3cx5A1 LEU 219 HA -0.05 0.09 0.50 -0.75 4.35 4.14 3cx5A1 LEU 219 HB2 -0.06 -0.01 -0.03 -0.04 1.64 1.51 3cx5A1 LEU 219 HB3 -0.17 0.07 0.06 -0.04 1.64 1.56 3cx5A1 LEU 219 HG -0.09 0.00 -0.28 -0.04 1.64 1.23 3cx5A1 LEU 219 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.81 3cx5A1 LEU 219 HD23 -0.06 0.00 -0.23 -0.04 0.89 0.56 3cx5A1 VAL 220 H -0.21 0.68 0.08 -0.55 8.24 8.24 3cx5A1 VAL 220 HA -0.11 0.07 0.38 -0.75 4.13 3.72 3cx5A1 VAL 220 HB -0.34 0.01 0.05 -0.04 2.12 1.80 3cx5A1 VAL 220 HG13 -0.02 -0.00 -0.01 -0.04 0.97 0.90 3cx5A1 VAL 220 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.85 3cx5A1 ASN 221 H -0.04 0.54 -0.21 -0.55 8.53 8.27 3cx5A1 ASN 221 HA -0.01 0.09 0.43 -0.75 4.76 4.51 3cx5A1 ASN 221 HB2 -0.02 0.09 0.05 -0.04 2.88 2.97 3cx5A1 ASN 221 HB3 -0.01 -0.01 -0.04 -0.04 2.79 2.69 3cx5A1 ASN 221 HD21 -0.00 -0.07 -0.04 -0.04 7.03 6.88 3cx5A1 ASN 221 HD22 -0.01 -0.02 -0.09 -0.04 7.74 7.58 3cx5A1 SER 222 H -0.03 0.27 -0.35 -0.55 8.46 7.80 3cx5A1 SER 222 HA -0.01 0.05 0.47 -0.75 4.49 4.24 3cx5A1 SER 222 HB2 -0.02 0.10 0.14 -0.04 3.95 4.13 3cx5A1 SER 222 HB3 -0.01 -0.07 0.05 -0.04 3.93 3.87 3cx5A1 ILE 223 H -0.03 0.34 -0.32 -0.55 8.25 7.69 3cx5A1 ILE 223 HA -0.01 0.06 0.55 -0.75 4.18 4.03 3cx5A1 ILE 223 HB -0.03 0.06 0.13 -0.04 1.89 2.01 3cx5A1 ILE 223 HG12 -0.01 -0.04 -0.04 -0.04 1.49 1.36 3cx5A1 ILE 223 HG13 -0.03 0.17 0.01 -0.04 1.21 1.31 3cx5A1 ILE 223 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.73 3cx5A1 ILE 223 HD13 -0.04 -0.03 -0.13 -0.04 0.88 0.63 3cx5A1 GLU 224 H -0.02 0.56 -0.02 -0.55 8.60 8.58 3cx5A1 GLU 224 HA -0.00 0.06 0.34 -0.75 4.29 3.93 3cx5A1 GLU 224 HB2 -0.01 0.17 0.17 -0.04 2.09 2.38 3cx5A1 GLU 224 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 3cx5A1 GLU 224 HG2 -0.00 0.01 0.07 -0.04 2.34 2.38 3cx5A1 GLU 224 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.35 3cx5A1 SER 225 H -0.01 -0.01 -1.06 -0.55 8.46 6.83 3cx5A1 SER 225 HA -0.00 -0.03 0.44 -0.75 4.49 4.14 3cx5A1 SER 225 HB2 -0.00 0.08 0.14 -0.04 3.95 4.12 3cx5A1 SER 225 HB3 -0.00 0.19 0.05 -0.04 3.93 4.13 3cx5A1 LYS 226 H 0.00 0.24 -0.16 -0.55 8.42 7.94 3cx5A1 LYS 226 HA 0.00 0.00 0.49 -0.75 4.32 4.06 3cx5A1 LYS 226 HB2 0.01 0.16 0.06 -0.04 1.87 2.06 3cx5A1 LYS 226 HB3 0.01 -0.13 0.11 -0.04 1.79 1.73 3cx5A1 LYS 226 HG2 0.01 -0.04 -0.00 -0.04 1.46 1.38 3cx5A1 LYS 226 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.35 3cx5A1 LYS 226 HD2 0.00 -0.07 0.02 -0.04 1.69 1.60 3cx5A1 LYS 226 HD3 0.01 0.08 0.10 -0.04 1.68 1.82 3cx5A1 LYS 226 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.85 3cx5A1 LYS 226 HE3 0.01 -0.07 -0.04 -0.04 2.99 2.85 3cx5A1 ASN 227 H 0.01 -0.01 0.03 -0.55 8.53 8.01 3cx5A1 ASN 227 HA 0.00 0.29 0.79 -0.75 4.76 5.09 3cx5A1 ASN 227 HB2 0.00 -0.06 0.11 -0.04 2.88 2.90 3cx5A1 ASN 227 HB3 0.00 -0.15 0.21 -0.04 2.79 2.81 3cx5A1 ASN 227 HD21 0.00 0.01 -0.09 -0.04 7.03 6.91 3cx5A1 ASN 227 HD22 0.00 0.07 0.04 -0.04 7.74 7.81 3cx5A1 LEU 228 H 0.00 0.04 0.11 -0.55 8.37 7.98 3cx5A1 LEU 228 HA 0.01 -0.03 0.33 -0.75 4.35 3.90 3cx5A1 LEU 228 HB2 0.01 -0.05 -0.14 -0.04 1.64 1.42 3cx5A1 LEU 228 HB3 0.01 0.27 -0.04 -0.04 1.64 1.84 3cx5A1 LEU 228 HG 0.01 -0.34 0.15 -0.04 1.64 1.42 3cx5A1 LEU 228 HD13 0.01 0.02 0.08 -0.04 0.93 0.99 3cx5A1 LEU 228 HD23 0.01 0.04 -0.02 -0.04 0.89 0.88 3cx5A1 SER 229 H 0.01 -0.12 0.16 -0.55 8.46 7.96 3cx5A1 SER 229 HA 0.01 0.26 0.64 -0.75 4.49 4.64 3cx5A1 SER 229 HB2 0.00 -0.14 -0.03 -0.04 3.95 3.74 3cx5A1 SER 229 HB3 0.00 0.01 -0.14 -0.04 3.93 3.76 3cx5A1 LEU 230 H 0.01 -0.10 0.13 -0.55 8.37 7.86 3cx5A1 LEU 230 HA 0.00 -0.06 0.41 -0.75 4.35 3.94 3cx5A1 LEU 230 HB2 0.02 -0.10 -0.09 -0.04 1.64 1.43 3cx5A1 LEU 230 HB3 0.02 0.23 0.22 -0.04 1.64 2.06 3cx5A1 LEU 230 HG 0.03 0.14 0.10 -0.04 1.64 1.86 3cx5A1 LEU 230 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 3cx5A1 LEU 230 HD23 0.01 -0.04 0.05 -0.04 0.89 0.88 3cx5A1 GLN 231 H -0.01 -0.02 0.07 -0.55 8.47 7.98 3cx5A1 GLN 231 HA -0.02 -0.04 0.37 -0.75 4.36 3.93 3cx5A1 GLN 231 HB2 -0.02 0.30 0.17 -0.04 2.15 2.56 3cx5A1 GLN 231 HB3 -0.03 0.01 0.13 -0.04 2.02 2.08 3cx5A1 GLN 231 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.31 3cx5A1 GLN 231 HG3 -0.02 -0.10 -0.14 -0.04 2.39 2.08 3cx5A1 GLN 231 HE21 -0.08 0.15 0.10 -0.04 6.97 7.09 3cx5A1 GLN 231 HE22 -0.05 -0.10 0.01 -0.04 7.69 7.51 3cx5A1 THR 232 H -0.01 0.04 0.05 -0.55 8.28 7.81 3cx5A1 THR 232 HA -0.00 0.25 0.79 -0.75 4.39 4.67 3cx5A1 THR 232 HB -0.00 -0.02 -0.08 -0.04 4.32 4.19 3cx5A1 THR 232 HG23 -0.00 -0.01 -0.00 -0.04 1.22 1.16 3cx5A1 GLY 233 H -0.00 0.20 0.12 -0.55 8.43 8.20 3cx5A1 GLY 233 HA2 -0.01 0.04 0.32 -0.51 4.01 3.86 3cx5A1 GLY 233 HA3 -0.01 0.07 0.43 -0.51 4.01 3.98 3cx5A1 THR 234 H -0.02 0.04 -0.98 -0.55 8.28 6.77 3cx5A1 THR 234 HA -0.03 0.01 0.37 -0.75 4.39 3.98 3cx5A1 THR 234 HB -0.04 0.04 -0.05 -0.04 4.32 4.23 3cx5A1 THR 234 HG23 -0.07 0.04 -0.11 -0.04 1.22 1.04 3cx5A1 LYS 235 H -0.04 0.09 0.20 -0.55 8.42 8.12 3cx5A1 LYS 235 HA -0.03 0.14 0.75 -0.75 4.32 4.43 3cx5A1 LYS 235 HB2 -0.03 -0.08 0.13 -0.04 1.87 1.85 3cx5A1 LYS 235 HB3 -0.02 0.10 0.05 -0.04 1.79 1.88 3cx5A1 LYS 235 HG2 -0.01 0.02 -0.00 -0.04 1.46 1.43 3cx5A1 LYS 235 HG3 -0.02 0.11 -0.09 -0.04 1.46 1.42 3cx5A1 LYS 235 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.66 3cx5A1 LYS 235 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 3cx5A1 LYS 235 HE2 -0.01 -0.07 0.03 -0.04 2.99 2.90 3cx5A1 LYS 235 HE3 -0.01 0.08 0.06 -0.04 2.99 3.08 3cx5A1 PRO 236 HA -0.23 0.25 0.55 -0.51 4.44 4.50 3cx5A1 PRO 236 HB2 -0.06 0.06 0.09 -0.04 2.28 2.32 3cx5A1 PRO 236 HB3 -0.10 0.05 0.20 -0.04 2.02 2.12 3cx5A1 PRO 236 HG2 -0.01 0.01 0.02 -0.04 2.03 2.01 3cx5A1 PRO 236 HG3 0.02 0.05 0.07 -0.04 2.03 2.12 3cx5A1 PRO 236 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 3cx5A1 PRO 236 HD3 -0.02 0.10 0.10 -0.04 3.65 3.78 3cx5A1 VAL 237 H -0.31 0.13 0.18 -0.55 8.24 7.69 3cx5A1 VAL 237 HA -0.07 0.04 0.48 -0.75 4.13 3.83 3cx5A1 VAL 237 HB -0.03 0.01 0.04 -0.04 2.12 2.10 3cx5A1 VAL 237 HG13 -0.02 0.03 0.07 -0.04 0.97 1.02 3cx5A1 VAL 237 HG23 -0.21 0.01 0.09 -0.04 0.95 0.80 3cx5A1 LEU 238 H -0.01 0.08 0.21 -0.55 8.37 8.10 3cx5A1 LEU 238 HA 0.02 0.22 0.90 -0.75 4.35 4.73 3cx5A1 LEU 238 HB2 0.00 -0.06 0.08 -0.04 1.64 1.63 3cx5A1 LEU 238 HB3 0.01 0.01 0.10 -0.04 1.64 1.72 3cx5A1 LEU 238 HG 0.01 -0.04 0.01 -0.04 1.64 1.57 3cx5A1 LEU 238 HD13 0.02 0.04 -0.01 -0.04 0.93 0.93 3cx5A1 LEU 238 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.71 3cx5A1 LYS 239 H 0.03 0.24 0.17 -0.55 8.42 8.30 3cx5A1 LYS 239 HA 0.02 0.07 0.50 -0.75 4.32 4.16 3cx5A1 LYS 239 HB2 0.03 -0.11 0.19 -0.04 1.87 1.94 3cx5A1 LYS 239 HB3 0.03 0.07 0.07 -0.04 1.79 1.92 3cx5A1 LYS 239 HG2 0.04 0.06 -0.11 -0.04 1.46 1.42 3cx5A1 LYS 239 HG3 0.04 -0.05 -0.46 -0.04 1.46 0.96 3cx5A1 LYS 239 HD2 0.03 -0.09 -0.16 -0.04 1.69 1.43 3cx5A1 LYS 239 HD3 0.03 0.13 -0.11 -0.04 1.68 1.69 3cx5A1 LYS 239 HE2 0.04 0.14 0.01 -0.04 2.99 3.14 3cx5A1 LYS 239 HE3 0.05 0.03 -0.04 -0.04 2.99 2.98 3cx5A1 LYS 240 H 0.03 0.13 0.16 -0.55 8.42 8.18 3cx5A1 LYS 240 HA 0.03 0.08 0.76 -0.75 4.32 4.44 3cx5A1 LYS 240 HB2 0.03 -0.01 0.11 -0.04 1.87 1.95 3cx5A1 LYS 240 HB3 0.03 -0.04 0.17 -0.04 1.79 1.91 3cx5A1 LYS 240 HG2 0.04 0.18 -0.22 -0.04 1.46 1.41 3cx5A1 LYS 240 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 3cx5A1 LYS 240 HD2 0.03 -0.09 -0.04 -0.04 1.69 1.55 3cx5A1 LYS 240 HD3 0.04 0.10 -0.01 -0.04 1.68 1.77 3cx5A1 LYS 240 HE2 0.03 -0.01 0.05 -0.04 2.99 3.03 3cx5A1 LYS 240 HE3 0.03 -0.09 0.07 -0.04 2.99 2.96 3cx5A1 LYS 241 H 0.03 0.09 0.18 -0.55 8.42 8.16 3cx5A1 LYS 241 HA 0.03 0.04 0.46 -0.75 4.32 4.09 3cx5A1 LYS 241 HB2 0.05 0.16 -0.02 -0.04 1.87 2.02 3cx5A1 LYS 241 HB3 0.04 0.00 0.13 -0.04 1.79 1.92 3cx5A1 LYS 241 HG2 0.04 0.03 0.07 -0.04 1.46 1.56 3cx5A1 LYS 241 HG3 0.03 -0.02 0.17 -0.04 1.46 1.60 3cx5A1 LYS 241 HD2 0.04 -0.09 0.11 -0.04 1.69 1.71 3cx5A1 LYS 241 HD3 0.05 0.08 -0.03 -0.04 1.68 1.74 3cx5A1 LYS 241 HE2 0.04 0.02 0.04 -0.04 2.99 3.04 3cx5A1 LYS 241 HE3 0.03 -0.02 0.08 -0.04 2.99 3.04 3cx5A1 ALA 242 H 0.01 0.03 0.14 -0.55 8.40 8.04 3cx5A1 ALA 242 HA 0.03 0.06 0.43 -0.75 4.34 4.11 3cx5A1 ALA 242 HB3 -0.15 -0.02 -0.03 -0.04 1.41 1.17 3cx5A1 ALA 243 H 0.21 0.23 0.14 -0.55 8.40 8.43 3cx5A1 ALA 243 HA 0.23 0.11 0.82 -0.75 4.34 4.75 3cx5A1 ALA 243 HB3 0.12 0.04 -0.06 -0.04 1.41 1.47 3cx5A1 PHE 244 H 0.37 0.11 0.12 -0.55 8.34 8.40 3cx5A1 PHE 244 HA -0.04 0.35 0.70 -0.75 4.62 4.89 3cx5A1 PHE 244 HB2 0.16 -0.05 0.03 -0.04 3.15 3.25 3cx5A1 PHE 244 HB3 0.09 -0.02 0.12 -0.04 3.06 3.20 3cx5A1 PHE 244 HD2 -0.19 -0.03 -0.23 -0.04 7.28 6.79 3cx5A1 PHE 244 HE2 -0.02 -0.04 -0.34 -0.04 7.38 6.94 3cx5A1 PHE 244 HZ 0.05 0.05 -0.16 -0.04 7.32 7.23 3cx5A1 LEU 245 H -0.77 0.72 0.29 -0.55 8.37 8.07 3cx5A1 LEU 245 HA -0.09 0.07 0.89 -0.75 4.35 4.47 3cx5A1 LEU 245 HB2 -0.07 0.02 -0.17 -0.04 1.64 1.38 3cx5A1 LEU 245 HB3 -0.19 0.09 0.06 -0.04 1.64 1.55 3cx5A1 LEU 245 HG -0.13 0.12 -0.30 -0.04 1.64 1.29 3cx5A1 LEU 245 HD13 -0.03 -0.04 0.05 -0.04 0.93 0.86 3cx5A1 LEU 245 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.72 3cx5A1 GLY 246 H -0.01 0.10 0.07 -0.55 8.43 8.05 3cx5A1 GLY 246 HA2 0.03 0.15 0.37 -0.51 4.01 4.04 3cx5A1 GLY 246 HA3 0.11 -0.09 0.37 -0.51 4.01 3.89 3cx5A1 SER 247 H -0.00 0.43 0.51 -0.55 8.46 8.86 3cx5A1 SER 247 HA -0.33 -0.01 0.51 -0.75 4.49 3.90 3cx5A1 SER 247 HB2 -0.11 -0.16 0.17 -0.04 3.95 3.81 3cx5A1 SER 247 HB3 -0.16 0.14 -0.19 -0.04 3.93 3.69 3cx5A1 GLU 248 H -0.07 0.28 0.26 -0.55 8.60 8.53 3cx5A1 GLU 248 HA 0.05 0.28 0.90 -0.75 4.29 4.77 3cx5A1 GLU 248 HB2 0.09 0.02 -0.02 -0.04 2.09 2.14 3cx5A1 GLU 248 HB3 0.22 0.05 -0.17 -0.04 1.99 2.05 3cx5A1 GLU 248 HG2 -0.02 -0.05 -0.05 -0.04 2.34 2.18 3cx5A1 GLU 248 HG3 0.02 0.01 -0.14 -0.04 2.34 2.19 3cx5A1 VAL 249 H 0.05 0.66 0.36 -0.55 8.24 8.76 3cx5A1 VAL 249 HA 0.01 0.11 0.80 -0.75 4.13 4.30 3cx5A1 VAL 249 HB 0.04 0.06 0.03 -0.04 2.12 2.21 3cx5A1 VAL 249 HG13 0.09 -0.00 0.11 -0.04 0.97 1.13 3cx5A1 VAL 249 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 3cx5A1 ARG 250 H -0.00 0.23 0.13 -0.55 8.46 8.26 3cx5A1 ARG 250 HA -0.00 0.15 0.99 -0.75 4.34 4.72 3cx5A1 ARG 250 HB2 0.00 0.00 0.14 -0.04 1.90 2.00 3cx5A1 ARG 250 HB3 0.00 -0.02 0.02 -0.04 1.80 1.76 3cx5A1 ARG 250 HG2 0.02 0.05 -0.13 -0.04 1.67 1.57 3cx5A1 ARG 250 HG3 0.03 -0.09 -0.44 -0.04 1.67 1.12 3cx5A1 ARG 250 HD2 0.04 -0.03 -0.12 -0.04 3.22 3.07 3cx5A1 ARG 250 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 3cx5A1 LEU 251 H -0.04 0.81 0.26 -0.55 8.37 8.85 3cx5A1 LEU 251 HA -0.05 0.16 0.86 -0.75 4.35 4.57 3cx5A1 LEU 251 HB2 -0.10 0.02 0.32 -0.04 1.64 1.84 3cx5A1 LEU 251 HB3 -0.10 0.00 0.18 -0.04 1.64 1.68 3cx5A1 LEU 251 HG -0.20 -0.09 -0.24 -0.04 1.64 1.08 3cx5A1 LEU 251 HD13 -0.62 0.00 -0.06 -0.04 0.93 0.21 3cx5A1 LEU 251 HD23 -0.22 0.01 -0.02 -0.04 0.89 0.63 3cx5A1 ARG 252 H -0.01 0.18 -0.22 -0.55 8.46 7.85 3cx5A1 ARG 252 HA 0.00 0.06 0.39 -0.75 4.34 4.04 3cx5A1 ARG 252 HB2 -0.00 0.03 0.04 -0.04 1.90 1.92 3cx5A1 ARG 252 HB3 -0.00 0.01 0.04 -0.04 1.80 1.81 3cx5A1 ARG 252 HG2 0.00 0.10 0.10 -0.04 1.67 1.83 3cx5A1 ARG 252 HG3 -0.00 -0.08 -0.04 -0.04 1.67 1.51 3cx5A1 ARG 252 HD2 -0.00 0.01 -0.07 -0.04 3.22 3.11 3cx5A1 ARG 252 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.09 3cx5A1 ASP 253 H 0.01 0.56 0.26 -0.55 8.40 8.69 3cx5A1 ASP 253 HA -0.00 0.13 0.70 -0.75 4.63 4.70 3cx5A1 ASP 253 HB2 -0.02 0.20 -0.01 -0.04 2.71 2.84 3cx5A1 ASP 253 HB3 -0.01 -0.10 0.31 -0.04 2.70 2.86 3cx5A1 ASP 254 H 0.00 0.21 0.05 -0.55 8.40 8.12 3cx5A1 ASP 254 HA 0.00 0.10 0.37 -0.75 4.63 4.34 3cx5A1 ASP 254 HB2 0.00 0.02 0.07 -0.04 2.71 2.76 3cx5A1 ASP 254 HB3 -0.00 0.06 0.13 -0.04 2.70 2.85 3cx5A1 THR 255 H 0.01 -0.01 -0.47 -0.55 8.28 7.26 3cx5A1 THR 255 HA 0.01 0.18 0.67 -0.75 4.39 4.50 3cx5A1 THR 255 HB 0.02 0.03 0.11 -0.04 4.32 4.44 3cx5A1 THR 255 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.15 3cx5A1 LEU 256 H 0.03 0.28 -0.12 -0.55 8.37 8.01 3cx5A1 LEU 256 HA 0.08 0.16 0.71 -0.75 4.35 4.55 3cx5A1 LEU 256 HB2 0.13 0.02 0.25 -0.04 1.64 2.00 3cx5A1 LEU 256 HB3 0.32 -0.06 0.15 -0.04 1.64 2.01 3cx5A1 LEU 256 HG -0.02 -0.09 0.07 -0.04 1.64 1.55 3cx5A1 LEU 256 HD13 -0.42 -0.02 0.06 -0.04 0.93 0.51 3cx5A1 LEU 256 HD23 -0.03 0.04 0.01 -0.04 0.89 0.87 3cx5A1 PRO 257 HA -0.01 0.16 0.56 -0.51 4.44 4.64 3cx5A1 PRO 257 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 3cx5A1 PRO 257 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 3cx5A1 PRO 257 HG2 0.21 -0.02 0.06 -0.04 2.03 2.23 3cx5A1 PRO 257 HG3 0.14 0.04 0.10 -0.04 2.03 2.27 3cx5A1 PRO 257 HD2 0.26 0.05 0.27 -0.04 3.68 4.22 3cx5A1 PRO 257 HD3 0.11 0.21 0.25 -0.04 3.65 4.18 3cx5A1 LYS 258 H -0.18 0.08 -0.16 -0.55 8.42 7.60 3cx5A1 LYS 258 HA -0.33 0.30 0.98 -0.75 4.32 4.51 3cx5A1 LYS 258 HB2 -2.42 -0.04 -0.12 -0.04 1.87 -0.75 3cx5A1 LYS 258 HB3 -0.86 -0.03 0.08 -0.04 1.79 0.94 3cx5A1 LYS 258 HG2 -0.26 0.12 -0.31 -0.04 1.46 0.96 3cx5A1 LYS 258 HG3 -0.29 -0.05 -0.25 -0.04 1.46 0.82 3cx5A1 LYS 258 HD2 -0.44 -0.01 -0.09 -0.04 1.69 1.11 3cx5A1 LYS 258 HD3 -0.35 -0.09 -0.17 -0.04 1.68 1.02 3cx5A1 LYS 258 HE2 -0.02 0.04 -0.09 -0.04 2.99 2.88 3cx5A1 LYS 258 HE3 0.11 0.02 -0.06 -0.04 2.99 3.02 3cx5A1 ALA 259 H -0.50 0.54 0.35 -0.55 8.40 8.25 3cx5A1 ALA 259 HA -0.07 0.15 0.79 -0.75 4.34 4.45 3cx5A1 ALA 259 HB3 -0.11 0.04 -0.06 -0.04 1.41 1.24 3cx5A1 TRP 260 H 0.29 0.67 0.27 -0.55 7.97 8.66 3cx5A1 TRP 260 HA -0.01 0.25 1.05 -0.75 4.62 5.15 3cx5A1 TRP 260 HB2 -0.01 -0.03 0.09 -0.04 3.23 3.24 3cx5A1 TRP 260 HB3 0.01 0.04 -0.08 -0.04 3.23 3.17 3cx5A1 TRP 260 HD1 0.03 0.04 -0.04 -0.04 7.22 7.21 3cx5A1 TRP 260 HE1 0.06 0.01 -0.03 -0.04 10.20 10.20 3cx5A1 TRP 260 HE3 -0.12 0.12 -0.27 -0.04 7.59 7.28 3cx5A1 TRP 260 HZ2 0.08 0.04 -0.03 -0.04 7.44 7.49 3cx5A1 TRP 260 HZ3 -0.27 0.02 -0.03 -0.04 7.13 6.80 3cx5A1 TRP 260 HH2 -0.05 0.03 0.02 -0.04 7.19 7.15 3cx5A1 ILE 261 H 0.05 0.66 0.35 -0.55 8.25 8.77 3cx5A1 ILE 261 HA 0.06 0.29 1.18 -0.75 4.18 4.96 3cx5A1 ILE 261 HB -0.09 -0.05 -0.00 -0.04 1.89 1.71 3cx5A1 ILE 261 HG12 0.02 0.06 -0.11 -0.04 1.49 1.41 3cx5A1 ILE 261 HG13 0.01 -0.17 -0.67 -0.04 1.21 0.34 3cx5A1 ILE 261 HG23 -0.02 0.02 -0.16 -0.04 0.93 0.73 3cx5A1 ILE 261 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 3cx5A1 SER 262 H 0.06 0.72 0.42 -0.55 8.46 9.11 3cx5A1 SER 262 HA 0.01 0.26 1.08 -0.75 4.49 5.09 3cx5A1 SER 262 HB2 0.12 -0.01 -0.01 -0.04 3.95 4.01 3cx5A1 SER 262 HB3 0.19 0.03 -0.04 -0.04 3.93 4.07 3cx5A1 LEU 263 H 0.20 0.72 0.39 -0.55 8.37 9.12 3cx5A1 LEU 263 HA 0.21 0.32 1.03 -0.75 4.35 5.16 3cx5A1 LEU 263 HB2 0.15 -0.05 -0.18 -0.04 1.64 1.52 3cx5A1 LEU 263 HB3 0.42 -0.06 0.07 -0.04 1.64 2.02 3cx5A1 LEU 263 HG 0.16 0.09 0.02 -0.04 1.64 1.87 3cx5A1 LEU 263 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.81 3cx5A1 LEU 263 HD23 0.30 0.02 -0.24 -0.04 0.89 0.92 3cx5A1 ALA 264 H 0.29 0.61 0.40 -0.55 8.40 9.15 3cx5A1 ALA 264 HA 0.34 0.16 0.85 -0.75 4.34 4.93 3cx5A1 ALA 264 HB3 0.34 -0.01 -0.27 -0.04 1.41 1.42 3cx5A1 VAL 265 H 0.24 0.66 0.39 -0.55 8.24 8.98 3cx5A1 VAL 265 HA 0.06 0.21 0.98 -0.75 4.13 4.63 3cx5A1 VAL 265 HB -0.14 0.11 0.24 -0.04 2.12 2.29 3cx5A1 VAL 265 HG13 0.12 0.03 0.01 -0.04 0.97 1.09 3cx5A1 VAL 265 HG23 0.02 0.03 -0.09 -0.04 0.95 0.87 3cx5A1 GLU 266 H -0.85 0.21 0.17 -0.55 8.60 7.59 3cx5A1 GLU 266 HA -0.45 0.07 0.56 -0.75 4.29 3.71 3cx5A1 GLU 266 HB2 -1.06 -0.05 0.13 -0.04 2.09 1.06 3cx5A1 GLU 266 HB3 -0.42 0.05 0.21 -0.04 1.99 1.78 3cx5A1 GLU 266 HG2 -0.03 0.12 -0.15 -0.04 2.34 2.23 3cx5A1 GLU 266 HG3 0.06 -0.05 0.04 -0.04 2.34 2.34 3cx5A1 GLY 267 H 0.17 0.63 -0.13 -0.55 8.43 8.54 3cx5A1 GLY 267 HA2 0.24 0.19 0.56 -0.51 4.01 4.49 3cx5A1 GLY 267 HA3 0.31 -0.12 -0.05 -0.51 4.01 3.63 3cx5A1 GLU 268 H 0.25 0.13 -0.07 -0.55 8.60 8.37 3cx5A1 GLU 268 HA 0.18 0.29 0.82 -0.75 4.29 4.83 3cx5A1 GLU 268 HB2 0.14 -0.03 -0.09 -0.04 2.09 2.07 3cx5A1 GLU 268 HB3 0.17 0.02 -0.13 -0.04 1.99 2.01 3cx5A1 GLU 268 HG2 0.35 -0.05 -0.20 -0.04 2.34 2.40 3cx5A1 GLU 268 HG3 0.15 0.01 -0.34 -0.04 2.34 2.11 3cx5A1 PRO 269 HA 0.15 0.15 0.51 -0.51 4.44 4.74 3cx5A1 PRO 269 HB2 0.09 0.32 -0.08 -0.04 2.28 2.58 3cx5A1 PRO 269 HB3 0.13 -0.10 -0.46 -0.04 2.02 1.55 3cx5A1 PRO 269 HG2 0.09 -0.01 -0.16 -0.04 2.03 1.91 3cx5A1 PRO 269 HG3 0.10 0.08 -0.06 -0.04 2.03 2.10 3cx5A1 PRO 269 HD2 0.14 -0.02 0.14 -0.04 3.68 3.89 3cx5A1 PRO 269 HD3 0.14 0.19 0.00 -0.04 3.65 3.94 3cx5A1 VAL 270 H 0.09 0.64 0.06 -0.55 8.24 8.47 3cx5A1 VAL 270 HA -0.05 -0.05 0.40 -0.75 4.13 3.68 3cx5A1 VAL 270 HB -0.12 -0.03 -0.04 -0.04 2.12 1.89 3cx5A1 VAL 270 HG13 0.05 -0.03 -0.25 -0.04 0.97 0.71 3cx5A1 VAL 270 HG23 0.03 0.05 -0.22 -0.04 0.95 0.77 3cx5A1 ASN 271 H -0.38 0.04 0.12 -0.55 8.53 7.76 3cx5A1 ASN 271 HA -0.14 -0.04 0.28 -0.75 4.76 4.11 3cx5A1 ASN 271 HB2 -0.07 -0.08 -0.39 -0.04 2.88 2.30 3cx5A1 ASN 271 HB3 -0.02 0.19 0.15 -0.04 2.79 3.07 3cx5A1 ASN 271 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 3cx5A1 ASN 271 HD22 -0.00 0.06 0.04 -0.04 7.74 7.79 3cx5A1 SER 272 H 0.02 0.09 -0.16 -0.55 8.46 7.87 3cx5A1 SER 272 HA 0.06 0.24 0.65 -0.75 4.49 4.69 3cx5A1 SER 272 HB2 0.11 0.17 -0.00 -0.04 3.95 4.19 3cx5A1 SER 272 HB3 0.15 -0.01 0.01 -0.04 3.93 4.04 3cx5A1 PRO 273 HA 0.08 0.10 0.44 -0.51 4.44 4.55 3cx5A1 PRO 273 HB2 0.08 0.02 -0.01 -0.04 2.28 2.32 3cx5A1 PRO 273 HB3 0.06 0.03 0.09 -0.04 2.02 2.17 3cx5A1 PRO 273 HG2 0.05 0.06 0.07 -0.04 2.03 2.18 3cx5A1 PRO 273 HG3 0.05 0.09 0.05 -0.04 2.03 2.18 3cx5A1 PRO 273 HD2 0.08 0.09 0.18 -0.04 3.68 3.99 3cx5A1 PRO 273 HD3 0.06 0.27 0.24 -0.04 3.65 4.18 3cx5A1 ASN 274 H 0.11 0.16 -0.40 -0.55 8.53 7.85 3cx5A1 ASN 274 HA 0.05 0.17 0.80 -0.75 4.76 5.03 3cx5A1 ASN 274 HB2 0.22 0.08 -0.03 -0.04 2.88 3.12 3cx5A1 ASN 274 HB3 0.06 -0.05 0.09 -0.04 2.79 2.84 3cx5A1 ASN 274 HD21 0.13 0.05 -0.06 -0.04 7.03 7.10 3cx5A1 ASN 274 HD22 0.06 -0.09 0.02 -0.04 7.74 7.69 3cx5A1 TYR 275 H 0.13 0.49 -0.41 -0.55 8.29 7.95 3cx5A1 TYR 275 HA -0.10 0.10 0.27 -0.75 4.56 4.07 3cx5A1 TYR 275 HB2 -0.14 0.05 0.13 -0.04 3.06 3.06 3cx5A1 TYR 275 HB3 -0.35 -0.01 0.06 -0.04 2.98 2.65 3cx5A1 TYR 275 HD2 -1.00 0.07 -0.14 -0.04 7.15 6.04 3cx5A1 TYR 275 HE2 -0.26 0.01 -0.07 -0.04 6.85 6.49 3cx5A1 PHE 276 H 0.09 0.18 -0.21 -0.55 8.34 7.85 3cx5A1 PHE 276 HA -0.16 0.12 0.59 -0.75 4.62 4.41 3cx5A1 PHE 276 HB2 0.01 0.05 -0.04 -0.04 3.15 3.13 3cx5A1 PHE 276 HB3 -0.03 0.03 -0.08 -0.04 3.06 2.94 3cx5A1 PHE 276 HD2 0.07 0.02 -0.04 -0.04 7.28 7.30 3cx5A1 PHE 276 HE2 0.16 0.02 -0.06 -0.04 7.38 7.47 3cx5A1 PHE 276 HZ 0.14 -0.01 -0.05 -0.04 7.32 7.37 3cx5A1 VAL 277 H -0.05 0.12 -0.25 -0.55 8.24 7.52 3cx5A1 VAL 277 HA -0.17 0.07 0.37 -0.75 4.13 3.64 3cx5A1 VAL 277 HB -0.34 0.09 0.07 -0.04 2.12 1.90 3cx5A1 VAL 277 HG13 -0.24 0.03 -0.13 -0.04 0.97 0.58 3cx5A1 VAL 277 HG23 -0.02 0.00 0.01 -0.04 0.95 0.91 3cx5A1 ALA 278 H -0.49 0.54 -0.31 -0.55 8.40 7.59 3cx5A1 ALA 278 HA -1.67 0.06 0.37 -0.75 4.34 2.34 3cx5A1 ALA 278 HB3 -0.24 0.04 -0.00 -0.04 1.41 1.17 3cx5A1 LYS 279 H -0.26 0.30 -0.21 -0.55 8.42 7.70 3cx5A1 LYS 279 HA -0.05 0.04 0.45 -0.75 4.32 4.00 3cx5A1 LYS 279 HB2 -0.12 0.03 0.17 -0.04 1.87 1.91 3cx5A1 LYS 279 HB3 -0.05 -0.04 -0.00 -0.04 1.79 1.65 3cx5A1 LYS 279 HG2 -0.20 -0.01 0.06 -0.04 1.46 1.27 3cx5A1 LYS 279 HG3 -0.58 0.22 0.09 -0.04 1.46 1.15 3cx5A1 LYS 279 HD2 -0.31 -0.04 -0.04 -0.04 1.69 1.26 3cx5A1 LYS 279 HD3 -0.07 -0.04 -0.01 -0.04 1.68 1.52 3cx5A1 LYS 279 HE2 -0.79 0.01 -0.02 -0.04 2.99 2.15 3cx5A1 LYS 279 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 3cx5A1 LEU 280 H -0.14 0.56 -0.27 -0.55 8.37 7.98 3cx5A1 LEU 280 HA -0.06 0.05 0.41 -0.75 4.35 4.00 3cx5A1 LEU 280 HB2 -0.06 0.02 0.04 -0.04 1.64 1.59 3cx5A1 LEU 280 HB3 -0.14 0.11 0.10 -0.04 1.64 1.67 3cx5A1 LEU 280 HG -0.08 -0.09 -0.12 -0.04 1.64 1.31 3cx5A1 LEU 280 HD13 -0.07 0.01 -0.05 -0.04 0.93 0.78 3cx5A1 LEU 280 HD23 -0.10 -0.01 -0.26 -0.04 0.89 0.47 3cx5A1 ALA 281 H -0.25 0.50 -0.18 -0.55 8.40 7.93 3cx5A1 ALA 281 HA -0.09 -0.01 0.40 -0.75 4.34 3.89 3cx5A1 ALA 281 HB3 -0.30 0.05 0.09 -0.04 1.41 1.21 3cx5A1 ALA 282 H 0.25 0.44 -0.35 -0.55 8.40 8.19 3cx5A1 ALA 282 HA 0.10 0.03 0.37 -0.75 4.34 4.09 3cx5A1 ALA 282 HB3 -0.16 0.04 -0.13 -0.04 1.41 1.12 3cx5A1 GLN 283 H -0.01 0.33 -0.42 -0.55 8.47 7.82 3cx5A1 GLN 283 HA 0.01 -0.01 0.43 -0.75 4.36 4.04 3cx5A1 GLN 283 HB2 -0.02 0.06 0.11 -0.04 2.15 2.26 3cx5A1 GLN 283 HB3 -0.05 0.12 0.12 -0.04 2.02 2.17 3cx5A1 GLN 283 HG2 -0.03 0.06 -0.01 -0.04 2.40 2.38 3cx5A1 GLN 283 HG3 -0.03 -0.02 -0.05 -0.04 2.39 2.25 3cx5A1 GLN 283 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.93 3cx5A1 GLN 283 HE22 0.02 0.01 0.04 -0.04 7.69 7.72 3cx5A1 ILE 284 H -0.14 0.39 -0.32 -0.55 8.25 7.63 3cx5A1 ILE 284 HA -0.18 0.02 0.41 -0.75 4.18 3.67 3cx5A1 ILE 284 HB -0.63 0.27 0.16 -0.04 1.89 1.65 3cx5A1 ILE 284 HG12 -0.17 0.00 -0.06 -0.04 1.49 1.22 3cx5A1 ILE 284 HG13 -0.17 0.26 0.05 -0.04 1.21 1.31 3cx5A1 ILE 284 HG23 -0.62 -0.04 -0.11 -0.04 0.93 0.11 3cx5A1 ILE 284 HD13 -0.16 -0.04 -0.06 -0.04 0.88 0.59 3cx5A1 PHE 285 H -0.33 0.26 -0.23 -0.55 8.34 7.50 3cx5A1 PHE 285 HA -0.05 -0.00 0.57 -0.75 4.62 4.38 3cx5A1 PHE 285 HB2 -1.14 0.09 0.02 -0.04 3.15 2.08 3cx5A1 PHE 285 HB3 -0.68 -0.06 0.01 -0.04 3.06 2.29 3cx5A1 PHE 285 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.18 3cx5A1 PHE 285 HE2 0.16 -0.02 -0.08 -0.04 7.38 7.39 3cx5A1 PHE 285 HZ 0.20 0.09 -0.16 -0.04 7.32 7.40 3cx5A1 GLY 286 H 0.02 0.27 -0.21 -0.55 8.43 7.96 3cx5A1 GLY 286 HA2 0.14 0.04 0.32 -0.51 4.01 4.00 3cx5A1 GLY 286 HA3 0.14 0.02 0.27 -0.51 4.01 3.93 3cx5A1 SER 287 H 0.13 0.17 0.22 -0.55 8.46 8.44 3cx5A1 SER 287 HA 0.18 0.24 1.03 -0.75 4.49 5.19 3cx5A1 SER 287 HB2 0.07 -0.04 0.08 -0.04 3.95 4.01 3cx5A1 SER 287 HB3 0.06 0.01 0.15 -0.04 3.93 4.11 3cx5A1 TYR 288 H -0.22 0.65 0.41 -0.55 8.29 8.58 3cx5A1 TYR 288 HA -0.22 0.11 0.83 -0.75 4.56 4.53 3cx5A1 TYR 288 HB2 -0.64 0.17 -0.28 -0.04 3.06 2.27 3cx5A1 TYR 288 HB3 -1.81 -0.06 -0.07 -0.04 2.98 1.00 3cx5A1 TYR 288 HD2 -0.18 0.04 -0.24 -0.04 7.15 6.73 3cx5A1 TYR 288 HE2 -0.03 0.05 -0.22 -0.04 6.85 6.61 3cx5A1 ASN 289 H -0.48 0.26 0.08 -0.55 8.53 7.85 3cx5A1 ASN 289 HA -0.36 0.24 0.94 -0.75 4.76 4.83 3cx5A1 ASN 289 HB2 -0.11 0.06 -0.01 -0.04 2.88 2.78 3cx5A1 ASN 289 HB3 -0.14 -0.04 0.22 -0.04 2.79 2.78 3cx5A1 ASN 289 HD21 0.06 0.02 -0.01 -0.04 7.03 7.06 3cx5A1 ASN 289 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 3cx5A1 ALA 290 H -0.71 0.66 0.15 -0.55 8.40 7.95 3cx5A1 ALA 290 HA -0.60 0.06 0.31 -0.75 4.34 3.35 3cx5A1 ALA 290 HB3 -0.46 0.02 0.14 -0.04 1.41 1.06 3cx5A1 PHE 291 H -0.24 0.03 -0.34 -0.55 8.34 7.23 3cx5A1 PHE 291 HA -0.05 0.20 0.68 -0.75 4.62 4.69 3cx5A1 PHE 291 HB2 -0.06 -0.03 0.02 -0.04 3.15 3.04 3cx5A1 PHE 291 HB3 -0.04 0.01 0.12 -0.04 3.06 3.11 3cx5A1 PHE 291 HD2 -0.04 0.02 0.02 -0.04 7.28 7.24 3cx5A1 PHE 291 HE2 -0.02 -0.01 0.00 -0.04 7.38 7.31 3cx5A1 PHE 291 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.25 3cx5A1 GLU 292 H -0.09 0.49 -0.19 -0.55 8.60 8.25 3cx5A1 GLU 292 HA 0.02 0.19 0.81 -0.75 4.29 4.56 3cx5A1 GLU 292 HB2 -0.07 0.08 0.24 -0.04 2.09 2.30 3cx5A1 GLU 292 HB3 -0.01 -0.13 0.06 -0.04 1.99 1.87 3cx5A1 GLU 292 HG2 0.01 -0.05 -0.07 -0.04 2.34 2.19 3cx5A1 GLU 292 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 3cx5A1 PRO 293 HA 0.01 0.13 0.37 -0.51 4.44 4.44 3cx5A1 PRO 293 HB2 0.01 -0.05 0.12 -0.04 2.28 2.32 3cx5A1 PRO 293 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 3cx5A1 PRO 293 HG2 0.02 0.03 0.11 -0.04 2.03 2.15 3cx5A1 PRO 293 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 3cx5A1 PRO 293 HD2 0.02 0.03 0.25 -0.04 3.68 3.93 3cx5A1 PRO 293 HD3 0.03 0.44 0.35 -0.04 3.65 4.43 3cx5A1 ALA 294 H 0.01 0.12 -0.10 -0.55 8.40 7.88 3cx5A1 ALA 294 HA 0.02 0.12 0.42 -0.75 4.34 4.15 3cx5A1 ALA 294 HB3 0.01 0.01 0.03 -0.04 1.41 1.43 3cx5A1 SER 295 H 0.00 0.14 -0.30 -0.55 8.46 7.75 3cx5A1 SER 295 HA 0.04 0.06 0.46 -0.75 4.49 4.29 3cx5A1 SER 295 HB2 -0.04 -0.08 0.16 -0.04 3.95 3.94 3cx5A1 SER 295 HB3 -0.10 0.39 0.20 -0.04 3.93 4.38 3cx5A1 ARG 296 H 0.05 0.37 -0.28 -0.55 8.46 8.05 3cx5A1 ARG 296 HA 0.28 0.02 0.41 -0.75 4.34 4.30 3cx5A1 ARG 296 HB2 0.05 0.15 0.07 -0.04 1.90 2.13 3cx5A1 ARG 296 HB3 0.09 -0.04 0.09 -0.04 1.80 1.90 3cx5A1 ARG 296 HG2 0.13 -0.11 -0.03 -0.04 1.67 1.61 3cx5A1 ARG 296 HG3 0.00 0.16 -0.05 -0.04 1.67 1.74 3cx5A1 ARG 296 HD2 0.06 -0.07 0.04 -0.04 3.22 3.20 3cx5A1 ARG 296 HD3 -0.03 0.28 0.07 -0.04 3.22 3.49 3cx5A1 LEU 297 H 0.05 0.28 -0.53 -0.55 8.37 7.62 3cx5A1 LEU 297 HA 0.03 0.16 0.72 -0.75 4.35 4.50 3cx5A1 LEU 297 HB2 0.02 0.08 0.08 -0.04 1.64 1.78 3cx5A1 LEU 297 HB3 0.02 -0.07 0.13 -0.04 1.64 1.68 3cx5A1 LEU 297 HG 0.03 0.16 -0.02 -0.04 1.64 1.76 3cx5A1 LEU 297 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.82 3cx5A1 LEU 297 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 3cx5A1 GLN 298 H 0.06 0.27 -0.30 -0.55 8.47 7.96 3cx5A1 GLN 298 HA 0.03 0.01 0.41 -0.75 4.36 4.05 3cx5A1 GLN 298 HB2 0.07 0.05 0.05 -0.04 2.15 2.27 3cx5A1 GLN 298 HB3 0.05 -0.04 -0.03 -0.04 2.02 1.96 3cx5A1 GLN 298 HG2 0.04 -0.07 0.05 -0.04 2.40 2.38 3cx5A1 GLN 298 HG3 0.06 0.09 0.16 -0.04 2.39 2.67 3cx5A1 GLN 298 HE21 0.07 0.46 0.32 -0.04 6.97 7.79 3cx5A1 GLN 298 HE22 0.14 0.35 0.27 -0.04 7.69 8.40 3cx5A1 GLY 299 H 0.02 0.12 0.09 -0.55 8.43 8.12 3cx5A1 GLY 299 HA2 0.01 0.12 0.45 -0.51 4.01 4.08 3cx5A1 GLY 299 HA3 0.01 -0.02 0.39 -0.51 4.01 3.87 3cx5A1 ILE 300 H 0.03 0.68 -0.19 -0.55 8.25 8.23 3cx5A1 ILE 300 HA 0.05 0.19 0.87 -0.75 4.18 4.54 3cx5A1 ILE 300 HB 0.09 -0.02 0.03 -0.04 1.89 1.95 3cx5A1 ILE 300 HG12 0.06 0.28 -0.17 -0.04 1.49 1.62 3cx5A1 ILE 300 HG13 0.06 -0.23 -0.60 -0.04 1.21 0.40 3cx5A1 ILE 300 HG23 0.20 -0.01 -0.02 -0.04 0.93 1.06 3cx5A1 ILE 300 HD13 0.14 0.06 -0.15 -0.04 0.88 0.89 3cx5A1 LYS 301 H 0.06 0.23 0.08 -0.55 8.42 8.24 3cx5A1 LYS 301 HA 0.01 0.09 0.36 -0.75 4.32 4.03 3cx5A1 LYS 301 HB2 0.08 0.03 0.09 -0.04 1.87 2.03 3cx5A1 LYS 301 HB3 0.02 0.03 0.05 -0.04 1.79 1.86 3cx5A1 LYS 301 HG2 0.02 0.02 -0.00 -0.04 1.46 1.46 3cx5A1 LYS 301 HG3 0.03 0.02 0.05 -0.04 1.46 1.52 3cx5A1 LYS 301 HD2 0.05 0.02 0.01 -0.04 1.69 1.73 3cx5A1 LYS 301 HD3 0.03 0.02 0.01 -0.04 1.68 1.69 3cx5A1 LYS 301 HE2 0.02 -0.04 0.02 -0.04 2.99 2.94 3cx5A1 LYS 301 HE3 0.02 0.02 0.02 -0.04 2.99 3.00 3cx5A1 LEU 302 H 0.10 0.15 -0.24 -0.55 8.37 7.83 3cx5A1 LEU 302 HA -0.07 0.07 0.32 -0.75 4.35 3.92 3cx5A1 LEU 302 HB2 -0.01 0.04 0.04 -0.04 1.64 1.67 3cx5A1 LEU 302 HB3 0.06 0.07 -0.02 -0.04 1.64 1.71 3cx5A1 LEU 302 HG -0.11 -0.05 -0.24 -0.04 1.64 1.20 3cx5A1 LEU 302 HD13 -0.16 0.02 -0.16 -0.04 0.93 0.58 3cx5A1 LEU 302 HD23 -0.45 0.03 -0.08 -0.04 0.89 0.35 3cx5A1 LEU 303 H 0.01 0.41 -0.38 -0.55 8.37 7.86 3cx5A1 LEU 303 HA -0.13 -0.04 0.34 -0.75 4.35 3.76 3cx5A1 LEU 303 HB2 -0.02 0.26 0.10 -0.04 1.64 1.94 3cx5A1 LEU 303 HB3 -0.08 0.03 0.03 -0.04 1.64 1.58 3cx5A1 LEU 303 HG 0.03 -0.04 -0.01 -0.04 1.64 1.57 3cx5A1 LEU 303 HD13 0.02 0.06 0.01 -0.04 0.93 0.98 3cx5A1 LEU 303 HD23 -0.56 -0.03 -0.10 -0.04 0.89 0.15 3cx5A1 ASP 304 H -0.06 0.41 -0.26 -0.55 8.40 7.94 3cx5A1 ASP 304 HA -0.06 0.08 0.49 -0.75 4.63 4.38 3cx5A1 ASP 304 HB2 -0.07 0.12 0.13 -0.04 2.71 2.84 3cx5A1 ASP 304 HB3 -0.06 -0.04 0.04 -0.04 2.70 2.60 3cx5A1 ASN 305 H -0.20 0.28 -0.19 -0.55 8.53 7.88 3cx5A1 ASN 305 HA -0.38 0.09 0.50 -0.75 4.76 4.21 3cx5A1 ASN 305 HB2 -0.50 0.12 0.14 -0.04 2.88 2.60 3cx5A1 ASN 305 HB3 -1.83 -0.04 0.01 -0.04 2.79 0.89 3cx5A1 ASN 305 HD21 -0.14 -0.01 -0.04 -0.04 7.03 6.80 3cx5A1 ASN 305 HD22 -0.23 0.02 -0.00 -0.04 7.74 7.48 3cx5A1 ILE 306 H -0.15 0.43 -0.05 -0.55 8.25 7.93 3cx5A1 ILE 306 HA 0.00 0.17 0.72 -0.75 4.18 4.32 3cx5A1 ILE 306 HB 0.06 -0.16 0.06 -0.04 1.89 1.82 3cx5A1 ILE 306 HG12 0.01 -0.00 -0.16 -0.04 1.49 1.30 3cx5A1 ILE 306 HG13 -0.10 0.11 0.02 -0.04 1.21 1.20 3cx5A1 ILE 306 HG23 0.01 0.04 -0.09 -0.04 0.93 0.85 3cx5A1 ILE 306 HD13 -0.19 -0.01 -0.27 -0.04 0.88 0.38 3cx5A1 GLN 307 H -0.06 0.41 -0.21 -0.55 8.47 8.07 3cx5A1 GLN 307 HA 0.03 0.06 0.69 -0.75 4.36 4.38 3cx5A1 GLN 307 HB2 -0.03 0.11 0.10 -0.04 2.15 2.29 3cx5A1 GLN 307 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 3cx5A1 GLN 307 HG2 0.03 -0.10 -0.05 -0.04 2.40 2.24 3cx5A1 GLN 307 HG3 -0.09 0.21 0.11 -0.04 2.39 2.58 3cx5A1 GLN 307 HE21 0.03 0.19 0.08 -0.04 6.97 7.22 3cx5A1 GLN 307 HE22 -0.02 0.04 0.01 -0.04 7.69 7.68 3cx5A1 GLU 308 H -0.03 0.24 -0.17 -0.55 8.60 8.09 3cx5A1 GLU 308 HA -0.11 0.07 0.35 -0.75 4.29 3.85 3cx5A1 GLU 308 HB2 -0.05 0.09 0.13 -0.04 2.09 2.22 3cx5A1 GLU 308 HB3 0.07 -0.01 0.09 -0.04 1.99 2.11 3cx5A1 GLU 308 HG2 -0.66 -0.01 -0.17 -0.04 2.34 1.47 3cx5A1 GLU 308 HG3 -0.20 -0.01 0.04 -0.04 2.34 2.13 3cx5A1 TYR 309 H 0.19 0.13 -0.22 -0.55 8.29 7.84 3cx5A1 TYR 309 HA 0.01 0.23 0.81 -0.75 4.56 4.86 3cx5A1 TYR 309 HB2 0.04 -0.02 -0.02 -0.04 3.06 3.03 3cx5A1 TYR 309 HB3 0.03 -0.01 0.10 -0.04 2.98 3.05 3cx5A1 TYR 309 HD2 0.03 0.00 -0.03 -0.04 7.15 7.11 3cx5A1 TYR 309 HE2 0.02 -0.00 -0.03 -0.04 6.85 6.80 3cx5A1 GLN 310 H 0.05 0.22 -0.65 -0.55 8.47 7.55 3cx5A1 GLN 310 HA 0.06 0.10 0.44 -0.75 4.36 4.20 3cx5A1 GLN 310 HB2 0.01 0.09 -0.04 -0.04 2.15 2.17 3cx5A1 GLN 310 HB3 0.03 -0.01 0.09 -0.04 2.02 2.10 3cx5A1 GLN 310 HG2 -0.05 -0.03 0.01 -0.04 2.40 2.29 3cx5A1 GLN 310 HG3 -0.01 -0.06 -0.04 -0.04 2.39 2.24 3cx5A1 GLN 310 HE21 0.25 -0.07 -0.01 -0.04 6.97 7.11 3cx5A1 GLN 310 HE22 0.10 0.15 0.07 -0.04 7.69 7.98 3cx5A1 LEU 311 H 0.10 0.60 0.12 -0.55 8.37 8.64 3cx5A1 LEU 311 HA 0.07 0.07 0.37 -0.75 4.35 4.12 3cx5A1 LEU 311 HB2 0.11 0.05 0.13 -0.04 1.64 1.89 3cx5A1 LEU 311 HB3 0.10 -0.06 -0.01 -0.04 1.64 1.63 3cx5A1 LEU 311 HG 0.10 -0.02 -0.02 -0.04 1.64 1.66 3cx5A1 LEU 311 HD13 0.13 -0.01 -0.18 -0.04 0.93 0.83 3cx5A1 LEU 311 HD23 0.27 0.01 -0.14 -0.04 0.89 0.98 3cx5A1 CYS 312 H 0.12 0.24 -0.19 -0.55 8.50 8.12 3cx5A1 CYS 312 HA 0.04 -0.03 0.66 -0.75 4.58 4.50 3cx5A1 CYS 312 HB2 0.12 0.14 0.21 -0.04 2.97 3.40 3cx5A1 CYS 312 HB3 0.14 0.07 -0.29 -0.04 2.97 2.85 3cx5A1 ASP 313 H 0.01 0.52 0.46 -0.55 8.40 8.84 3cx5A1 ASP 313 HA -0.18 0.13 0.78 -0.75 4.63 4.61 3cx5A1 ASP 313 HB2 0.02 0.06 0.09 -0.04 2.71 2.84 3cx5A1 ASP 313 HB3 0.14 -0.02 0.04 -0.04 2.70 2.83 3cx5A1 ASN 314 H 0.08 0.34 0.28 -0.55 8.53 8.68 3cx5A1 ASN 314 HA -0.06 0.11 0.39 -0.75 4.76 4.45 3cx5A1 ASN 314 HB2 0.01 0.14 0.25 -0.04 2.88 3.24 3cx5A1 ASN 314 HB3 -0.05 0.02 0.21 -0.04 2.79 2.94 3cx5A1 ASN 314 HD21 0.14 -0.05 -0.11 -0.04 7.03 6.97 3cx5A1 ASN 314 HD22 0.12 0.10 -0.28 -0.04 7.74 7.64 3cx5A1 PHE 315 H -0.05 0.54 0.41 -0.55 8.34 8.68 3cx5A1 PHE 315 HA 0.11 0.20 0.68 -0.75 4.62 4.86 3cx5A1 PHE 315 HB2 0.37 0.09 0.16 -0.04 3.15 3.72 3cx5A1 PHE 315 HB3 0.25 -0.02 0.02 -0.04 3.06 3.26 3cx5A1 PHE 315 HD2 0.33 0.01 -0.35 -0.04 7.28 7.24 3cx5A1 PHE 315 HE2 0.06 0.18 -0.27 -0.04 7.38 7.31 3cx5A1 PHE 315 HZ 0.06 0.01 -0.17 -0.04 7.32 7.18 3cx5A1 ASN 316 H 0.36 0.54 0.34 -0.55 8.53 9.23 3cx5A1 ASN 316 HA 0.39 0.17 0.81 -0.75 4.76 5.38 3cx5A1 ASN 316 HB2 0.21 0.08 0.07 -0.04 2.88 3.20 3cx5A1 ASN 316 HB3 0.17 -0.00 -0.03 -0.04 2.79 2.89 3cx5A1 ASN 316 HD21 0.25 -0.06 -0.10 -0.04 7.03 7.08 3cx5A1 ASN 316 HD22 0.27 0.12 -0.20 -0.04 7.74 7.89 3cx5A1 HIS 317 H 0.47 0.53 0.17 -0.55 8.41 9.03 3cx5A1 HIS 317 HA -0.14 0.18 1.08 -0.75 4.63 4.99 3cx5A1 HIS 317 HB2 0.04 0.09 0.17 -0.04 3.26 3.53 3cx5A1 HIS 317 HB3 -0.41 -0.01 0.17 -0.04 3.20 2.90 3cx5A1 HIS 317 HD2 -0.46 0.02 -0.05 -0.04 6.97 6.43 3cx5A1 HIS 317 HE1 -0.57 -0.06 -0.13 -0.04 7.75 6.95 3cx5A1 PHE 318 H -0.94 0.68 0.41 -0.55 8.34 7.94 3cx5A1 PHE 318 HA -0.08 0.15 0.71 -0.75 4.62 4.65 3cx5A1 PHE 318 HB2 -0.02 -0.08 -0.03 -0.04 3.15 2.98 3cx5A1 PHE 318 HB3 0.01 0.06 -0.21 -0.04 3.06 2.88 3cx5A1 PHE 318 HD2 0.00 0.05 -0.31 -0.04 7.28 6.98 3cx5A1 PHE 318 HE2 0.05 -0.02 -0.44 -0.04 7.38 6.94 3cx5A1 PHE 318 HZ 0.08 0.03 -0.30 -0.04 7.32 7.08 3cx5A1 SER 319 H 0.12 0.18 -0.07 -0.55 8.46 8.14 3cx5A1 SER 319 HA 0.16 0.22 0.80 -0.75 4.49 4.91 3cx5A1 SER 319 HB2 0.05 0.08 -0.18 -0.04 3.95 3.86 3cx5A1 SER 319 HB3 -0.02 -0.05 0.10 -0.04 3.93 3.92 3cx5A1 LEU 320 H 0.31 0.47 0.11 -0.55 8.37 8.72 3cx5A1 LEU 320 HA -0.03 0.04 0.65 -0.75 4.35 4.25 3cx5A1 LEU 320 HB2 0.17 0.07 0.17 -0.04 1.64 2.01 3cx5A1 LEU 320 HB3 0.01 0.00 -0.06 -0.04 1.64 1.55 3cx5A1 LEU 320 HG 0.07 -0.00 -0.03 -0.04 1.64 1.65 3cx5A1 LEU 320 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.78 3cx5A1 LEU 320 HD23 -0.21 0.01 -0.09 -0.04 0.89 0.55 3cx5A1 SER 321 H -0.19 0.16 0.20 -0.55 8.46 8.08 3cx5A1 SER 321 HA -0.02 0.33 1.10 -0.75 4.49 5.15 3cx5A1 SER 321 HB2 0.19 -0.10 0.04 -0.04 3.95 4.03 3cx5A1 SER 321 HB3 0.18 -0.02 -0.27 -0.04 3.93 3.77 3cx5A1 TYR 322 H 0.11 0.75 0.37 -0.55 8.29 8.96 3cx5A1 TYR 322 HA 0.10 0.14 0.83 -0.75 4.56 4.88 3cx5A1 TYR 322 HB2 0.02 0.03 -0.03 -0.04 3.06 3.05 3cx5A1 TYR 322 HB3 0.03 -0.13 0.12 -0.04 2.98 2.96 3cx5A1 TYR 322 HD2 0.10 -0.00 -0.18 -0.04 7.15 7.03 3cx5A1 TYR 322 HE2 0.22 -0.03 -0.13 -0.04 6.85 6.86 3cx5A1 LYS 323 H 0.20 0.10 0.14 -0.55 8.42 8.31 3cx5A1 LYS 323 HA 0.09 0.14 0.48 -0.75 4.32 4.27 3cx5A1 LYS 323 HB2 0.09 0.03 0.13 -0.04 1.87 2.08 3cx5A1 LYS 323 HB3 0.08 -0.09 0.17 -0.04 1.79 1.91 3cx5A1 LYS 323 HG2 0.06 0.01 -0.25 -0.04 1.46 1.23 3cx5A1 LYS 323 HG3 0.05 0.06 0.04 -0.04 1.46 1.58 3cx5A1 LYS 323 HD2 0.06 0.06 0.03 -0.04 1.69 1.80 3cx5A1 LYS 323 HD3 0.06 -0.04 0.02 -0.04 1.68 1.68 3cx5A1 LYS 323 HE2 0.04 0.06 0.02 -0.04 2.99 3.07 3cx5A1 LYS 323 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 3cx5A1 ASP 324 H 0.08 -0.04 -0.03 -0.55 8.40 7.86 3cx5A1 ASP 324 HA 0.07 0.27 0.73 -0.75 4.63 4.95 3cx5A1 ASP 324 HB2 -0.01 -0.07 0.04 -0.04 2.71 2.63 3cx5A1 ASP 324 HB3 0.04 0.07 0.11 -0.04 2.70 2.88 3cx5A1 SER 325 H 0.14 0.00 -0.18 -0.55 8.46 7.87 3cx5A1 SER 325 HA 0.18 0.22 0.33 -0.75 4.49 4.46 3cx5A1 SER 325 HB2 0.14 0.13 -0.47 -0.04 3.95 3.71 3cx5A1 SER 325 HB3 0.04 -0.07 -0.22 -0.04 3.93 3.64 3cx5A1 GLY 326 H 0.39 0.33 -0.02 -0.55 8.43 8.58 3cx5A1 GLY 326 HA2 0.41 0.01 0.35 -0.51 4.01 4.27 3cx5A1 GLY 326 HA3 0.26 0.25 0.17 -0.51 4.01 4.17 3cx5A1 LEU 327 H 0.31 0.56 0.21 -0.55 8.37 8.90 3cx5A1 LEU 327 HA 0.29 0.32 0.92 -0.75 4.35 5.13 3cx5A1 LEU 327 HB2 0.30 -0.11 -0.00 -0.04 1.64 1.78 3cx5A1 LEU 327 HB3 0.39 0.03 -0.16 -0.04 1.64 1.85 3cx5A1 LEU 327 HG 0.51 -0.07 -0.44 -0.04 1.64 1.59 3cx5A1 LEU 327 HD13 -0.24 -0.01 -0.24 -0.04 0.93 0.41 3cx5A1 LEU 327 HD23 0.15 0.04 -0.17 -0.04 0.89 0.88 3cx5A1 TRP 328 H 0.35 0.67 0.15 -0.55 7.97 8.59 3cx5A1 TRP 328 HA 0.10 0.25 1.04 -0.75 4.62 5.25 3cx5A1 TRP 328 HB2 0.20 -0.11 -0.05 -0.04 3.23 3.23 3cx5A1 TRP 328 HB3 0.05 0.06 0.04 -0.04 3.23 3.34 3cx5A1 TRP 328 HD1 0.01 -0.12 0.00 -0.04 7.22 7.08 3cx5A1 TRP 328 HE1 -0.19 0.09 0.05 -0.04 10.20 10.10 3cx5A1 TRP 328 HE3 -0.54 -0.04 -0.37 -0.04 7.59 6.59 3cx5A1 TRP 328 HZ2 -0.00 0.01 -0.54 -0.04 7.44 6.87 3cx5A1 TRP 328 HZ3 -2.83 -0.01 -0.09 -0.04 7.13 4.16 3cx5A1 TRP 328 HH2 -0.67 -0.02 -0.09 -0.04 7.19 6.37 3cx5A1 GLY 329 H -1.23 0.46 0.32 -0.55 8.43 7.44 3cx5A1 GLY 329 HA2 -0.73 0.03 0.45 -0.51 4.01 3.26 3cx5A1 GLY 329 HA3 -0.13 0.27 0.80 -0.51 4.01 4.43 3cx5A1 PHE 330 H 0.27 0.63 0.43 -0.55 8.34 9.12 3cx5A1 PHE 330 HA -0.61 0.19 0.89 -0.75 4.62 4.33 3cx5A1 PHE 330 HB2 -0.56 0.05 -0.03 -0.04 3.15 2.56 3cx5A1 PHE 330 HB3 -0.90 -0.01 -0.24 -0.04 3.06 1.87 3cx5A1 PHE 330 HD2 -0.09 0.02 -0.01 -0.04 7.28 7.16 3cx5A1 PHE 330 HE2 -0.18 -0.02 -0.13 -0.04 7.38 7.00 3cx5A1 PHE 330 HZ -0.19 -0.04 -0.18 -0.04 7.32 6.87 3cx5A1 SER 331 H 0.07 0.54 0.43 -0.55 8.46 8.95 3cx5A1 SER 331 HA -0.16 0.31 1.12 -0.75 4.49 5.01 3cx5A1 SER 331 HB2 0.18 -0.03 0.10 -0.04 3.95 4.17 3cx5A1 SER 331 HB3 0.11 -0.01 0.07 -0.04 3.93 4.06 3cx5A1 THR 332 H -0.13 0.68 0.45 -0.55 8.28 8.72 3cx5A1 THR 332 HA 0.08 0.16 0.80 -0.75 4.39 4.67 3cx5A1 THR 332 HB -0.25 0.02 -0.16 -0.04 4.32 3.90 3cx5A1 THR 332 HG23 -0.21 -0.00 -0.14 -0.04 1.22 0.83 3cx5A1 ALA 333 H 0.04 0.52 0.39 -0.55 8.40 8.81 3cx5A1 ALA 333 HA -0.30 0.32 1.03 -0.75 4.34 4.64 3cx5A1 ALA 333 HB3 -0.11 -0.02 0.06 -0.04 1.41 1.31 3cx5A1 THR 334 H -0.40 0.58 0.39 -0.55 8.28 8.30 3cx5A1 THR 334 HA -0.10 -0.04 0.88 -0.75 4.39 4.38 3cx5A1 THR 334 HB -0.02 0.09 0.02 -0.04 4.32 4.36 3cx5A1 THR 334 HG23 -0.09 0.02 -0.09 -0.04 1.22 1.01 3cx5A1 ARG 335 H -0.06 0.18 0.18 -0.55 8.46 8.21 3cx5A1 ARG 335 HA -0.13 0.26 0.91 -0.75 4.34 4.63 3cx5A1 ARG 335 HB2 -0.01 0.00 0.10 -0.04 1.90 1.95 3cx5A1 ARG 335 HB3 -0.02 0.05 0.17 -0.04 1.80 1.95 3cx5A1 ARG 335 HG2 -0.05 0.16 0.08 -0.04 1.67 1.81 3cx5A1 ARG 335 HG3 -0.12 -0.10 -0.12 -0.04 1.67 1.28 3cx5A1 ARG 335 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 3cx5A1 ARG 335 HD3 0.06 -0.06 -0.01 -0.04 3.22 3.16 3cx5A1 ASN 336 H -0.04 0.05 -0.06 -0.55 8.53 7.95 3cx5A1 ASN 336 HA -0.01 0.15 0.66 -0.75 4.76 4.80 3cx5A1 ASN 336 HB2 0.02 0.18 0.13 -0.04 2.88 3.16 3cx5A1 ASN 336 HB3 0.01 0.06 0.20 -0.04 2.79 3.01 3cx5A1 ASN 336 HD21 0.07 -0.04 -0.02 -0.04 7.03 7.00 3cx5A1 ASN 336 HD22 0.07 0.36 -0.15 -0.04 7.74 7.98 3cx5A1 VAL 337 H -0.04 0.52 -0.09 -0.55 8.24 8.08 3cx5A1 VAL 337 HA -0.05 0.08 0.27 -0.75 4.13 3.67 3cx5A1 VAL 337 HB -0.04 -0.02 0.11 -0.04 2.12 2.12 3cx5A1 VAL 337 HG13 -0.07 0.05 -0.04 -0.04 0.97 0.86 3cx5A1 VAL 337 HG23 -0.03 0.03 -0.02 -0.04 0.95 0.89 3cx5A1 THR 338 H -0.02 0.13 -0.29 -0.55 8.28 7.55 3cx5A1 THR 338 HA -0.03 0.19 0.82 -0.75 4.39 4.62 3cx5A1 THR 338 HB -0.03 0.03 0.13 -0.04 4.32 4.40 3cx5A1 THR 338 HG23 -0.02 0.00 -0.04 -0.04 1.22 1.13 3cx5A1 MET 339 H -0.02 0.38 -0.23 -0.55 8.47 8.05 3cx5A1 MET 339 HA -0.05 0.21 0.94 -0.75 4.52 4.87 3cx5A1 MET 339 HB2 0.00 0.11 0.04 -0.04 2.15 2.27 3cx5A1 MET 339 HB3 -0.02 -0.06 0.16 -0.04 2.03 2.07 3cx5A1 MET 339 HG2 -0.08 0.07 -0.11 -0.04 2.63 2.47 3cx5A1 MET 339 HG3 -0.03 -0.10 -0.34 -0.04 2.56 2.05 3cx5A1 MET 339 HE3 -0.36 -0.01 -0.02 -0.04 2.10 1.67 3cx5A1 ILE 340 H -0.03 0.22 -0.22 -0.55 8.25 7.66 3cx5A1 ILE 340 HA -0.02 0.10 0.36 -0.75 4.18 3.88 3cx5A1 ILE 340 HB -0.04 0.08 -0.23 -0.04 1.89 1.65 3cx5A1 ILE 340 HG12 -0.04 0.01 -0.07 -0.04 1.49 1.35 3cx5A1 ILE 340 HG13 -0.04 0.02 -0.02 -0.04 1.21 1.13 3cx5A1 ILE 340 HG23 -0.03 -0.01 -0.23 -0.04 0.93 0.62 3cx5A1 ILE 340 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.72 3cx5A1 ASP 341 H -0.06 0.18 -0.24 -0.55 8.40 7.73 3cx5A1 ASP 341 HA -0.07 0.04 0.36 -0.75 4.63 4.20 3cx5A1 ASP 341 HB2 -0.12 0.01 0.04 -0.04 2.71 2.60 3cx5A1 ASP 341 HB3 -0.08 0.12 0.10 -0.04 2.70 2.80 3cx5A1 ASP 342 H -0.08 0.20 -0.37 -0.55 8.40 7.61 3cx5A1 ASP 342 HA -0.27 0.06 0.46 -0.75 4.63 4.13 3cx5A1 ASP 342 HB2 -0.01 0.16 0.11 -0.04 2.71 2.93 3cx5A1 ASP 342 HB3 -0.00 -0.00 -0.01 -0.04 2.70 2.65 3cx5A1 LEU 343 H 0.00 0.39 -0.12 -0.55 8.37 8.09 3cx5A1 LEU 343 HA 0.10 -0.01 0.31 -0.75 4.35 4.00 3cx5A1 LEU 343 HB2 0.03 0.07 0.15 -0.04 1.64 1.86 3cx5A1 LEU 343 HB3 0.04 0.03 0.04 -0.04 1.64 1.71 3cx5A1 LEU 343 HG 0.09 0.10 -0.15 -0.04 1.64 1.63 3cx5A1 LEU 343 HD13 0.06 -0.02 -0.12 -0.04 0.93 0.81 3cx5A1 LEU 343 HD23 0.14 -0.02 -0.14 -0.04 0.89 0.83 3cx5A1 ILE 344 H -0.03 0.56 -0.10 -0.55 8.25 8.13 3cx5A1 ILE 344 HA -0.09 0.02 0.33 -0.75 4.18 3.68 3cx5A1 ILE 344 HB -0.07 0.05 0.07 -0.04 1.89 1.90 3cx5A1 ILE 344 HG12 -0.01 0.16 0.02 -0.04 1.49 1.62 3cx5A1 ILE 344 HG13 -0.03 -0.04 -0.07 -0.04 1.21 1.03 3cx5A1 ILE 344 HG23 -0.12 0.00 -0.14 -0.04 0.93 0.63 3cx5A1 ILE 344 HD13 0.08 -0.01 -0.11 -0.04 0.88 0.79 3cx5A1 HIS 345 H -0.07 0.51 -0.16 -0.55 8.41 8.14 3cx5A1 HIS 345 HA -0.25 0.05 0.38 -0.75 4.63 4.06 3cx5A1 HIS 345 HB2 -0.26 0.04 0.13 -0.04 3.26 3.14 3cx5A1 HIS 345 HB3 -0.44 0.01 0.19 -0.04 3.20 2.92 3cx5A1 HIS 345 HD2 -0.83 -0.02 -0.09 -0.04 6.97 5.99 3cx5A1 HIS 345 HE1 -0.13 0.02 -0.02 -0.04 7.75 7.57 3cx5A1 PHE 346 H -0.18 0.71 -0.08 -0.55 8.34 8.24 3cx5A1 PHE 346 HA -0.31 0.01 0.41 -0.75 4.62 3.98 3cx5A1 PHE 346 HB2 -0.12 0.14 0.10 -0.04 3.15 3.23 3cx5A1 PHE 346 HB3 -0.14 -0.08 -0.02 -0.04 3.06 2.78 3cx5A1 PHE 346 HD2 -0.06 -0.01 -0.08 -0.04 7.28 7.09 3cx5A1 PHE 346 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.31 3cx5A1 PHE 346 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 3cx5A1 THR 347 H -0.24 0.50 -0.23 -0.55 8.28 7.76 3cx5A1 THR 347 HA -0.50 -0.04 0.37 -0.75 4.39 3.46 3cx5A1 THR 347 HB -0.77 0.11 0.13 -0.04 4.32 3.74 3cx5A1 THR 347 HG23 -1.70 -0.02 -0.14 -0.04 1.22 -0.68 3cx5A1 LEU 348 H -0.63 0.69 -0.01 -0.55 8.37 7.87 3cx5A1 LEU 348 HA -1.03 -0.03 0.41 -0.75 4.35 2.95 3cx5A1 LEU 348 HB2 -0.41 0.10 0.11 -0.04 1.64 1.39 3cx5A1 LEU 348 HB3 -0.32 0.22 -0.07 -0.04 1.64 1.43 3cx5A1 LEU 348 HG -0.56 -0.01 -0.06 -0.04 1.64 0.97 3cx5A1 LEU 348 HD13 -1.00 -0.01 -0.06 -0.04 0.93 -0.18 3cx5A1 LEU 348 HD23 -0.22 -0.02 -0.13 -0.04 0.89 0.48 3cx5A1 LYS 349 H -0.39 0.49 -0.28 -0.55 8.42 7.68 3cx5A1 LYS 349 HA -0.17 0.10 0.46 -0.75 4.32 3.94 3cx5A1 LYS 349 HB2 -0.23 0.09 0.15 -0.04 1.87 1.84 3cx5A1 LYS 349 HB3 -0.11 -0.10 -0.03 -0.04 1.79 1.51 3cx5A1 LYS 349 HG2 -0.81 0.21 0.05 -0.04 1.46 0.86 3cx5A1 LYS 349 HG3 -0.54 -0.11 -0.03 -0.04 1.46 0.75 3cx5A1 LYS 349 HD2 -0.11 -0.08 0.00 -0.04 1.69 1.47 3cx5A1 LYS 349 HD3 -0.12 -0.05 0.04 -0.04 1.68 1.50 3cx5A1 LYS 349 HE2 -0.23 0.11 -0.08 -0.04 2.99 2.75 3cx5A1 LYS 349 HE3 -0.19 -0.07 0.02 -0.04 2.99 2.72 3cx5A1 GLN 350 H -0.24 0.50 -0.20 -0.55 8.47 7.98 3cx5A1 GLN 350 HA 0.06 -0.03 0.46 -0.75 4.36 4.10 3cx5A1 GLN 350 HB2 -0.35 0.26 0.23 -0.04 2.15 2.24 3cx5A1 GLN 350 HB3 -0.15 -0.09 -0.02 -0.04 2.02 1.72 3cx5A1 GLN 350 HG2 -0.07 0.18 0.03 -0.04 2.40 2.50 3cx5A1 GLN 350 HG3 -0.02 -0.16 0.00 -0.04 2.39 2.18 3cx5A1 GLN 350 HE21 0.05 -0.03 -0.08 -0.04 6.97 6.87 3cx5A1 GLN 350 HE22 0.00 0.06 -0.10 -0.04 7.69 7.62 3cx5A1 TRP 351 H -0.18 0.49 -0.12 -0.55 7.97 7.62 3cx5A1 TRP 351 HA -0.00 -0.04 0.34 -0.75 4.62 4.16 3cx5A1 TRP 351 HB2 -0.10 0.22 0.11 -0.04 3.23 3.42 3cx5A1 TRP 351 HB3 0.02 -0.03 -0.02 -0.04 3.23 3.16 3cx5A1 TRP 351 HD1 -1.33 -0.12 -0.09 -0.04 7.22 5.64 3cx5A1 TRP 351 HE1 -0.04 -0.05 -0.09 -0.04 10.20 9.97 3cx5A1 TRP 351 HE3 0.06 0.09 -0.05 -0.04 7.59 7.64 3cx5A1 TRP 351 HZ2 -0.66 -0.05 -0.16 -0.04 7.44 6.53 3cx5A1 TRP 351 HZ3 0.11 0.03 -0.09 -0.04 7.13 7.15 3cx5A1 TRP 351 HH2 0.06 0.05 0.02 -0.04 7.19 7.28 3cx5A1 ASN 352 H 0.10 0.52 -0.36 -0.55 8.53 8.24 3cx5A1 ASN 352 HA 0.24 0.05 0.26 -0.75 4.76 4.56 3cx5A1 ASN 352 HB2 0.09 0.29 0.06 -0.04 2.88 3.28 3cx5A1 ASN 352 HB3 0.24 -0.14 -0.11 -0.04 2.79 2.74 3cx5A1 ASN 352 HD21 -0.26 0.16 -0.32 -0.04 7.03 6.58 3cx5A1 ASN 352 HD22 -0.09 -0.11 -0.18 -0.04 7.74 7.33 3cx5A1 ARG 353 H 0.20 0.44 -0.46 -0.55 8.46 8.09 3cx5A1 ARG 353 HA 0.17 -0.06 0.43 -0.75 4.34 4.12 3cx5A1 ARG 353 HB2 0.25 0.31 0.12 -0.04 1.90 2.54 3cx5A1 ARG 353 HB3 0.15 -0.16 -0.05 -0.04 1.80 1.70 3cx5A1 ARG 353 HG2 0.11 -0.06 -0.00 -0.04 1.67 1.67 3cx5A1 ARG 353 HG3 0.12 0.27 0.10 -0.04 1.67 2.11 3cx5A1 ARG 353 HD2 0.08 -0.01 -0.04 -0.04 3.22 3.21 3cx5A1 ARG 353 HD3 0.14 -0.02 0.02 -0.04 3.22 3.31 3cx5A1 LEU 354 H 0.28 0.60 -0.28 -0.55 8.37 8.43 3cx5A1 LEU 354 HA 0.12 -0.08 0.34 -0.75 4.35 3.99 3cx5A1 LEU 354 HB2 0.16 0.18 0.08 -0.04 1.64 2.03 3cx5A1 LEU 354 HB3 0.15 -0.04 0.01 -0.04 1.64 1.72 3cx5A1 LEU 354 HG 0.53 0.09 0.08 -0.04 1.64 2.30 3cx5A1 LEU 354 HD13 0.19 0.01 0.00 -0.04 0.93 1.09 3cx5A1 LEU 354 HD23 0.01 -0.04 -0.02 -0.04 0.89 0.80 3cx5A1 THR 355 H 0.18 0.41 -0.36 -0.55 8.28 7.96 3cx5A1 THR 355 HA -0.01 0.12 0.72 -0.75 4.39 4.46 3cx5A1 THR 355 HB 0.21 0.17 0.12 -0.04 4.32 4.78 3cx5A1 THR 355 HG23 -0.54 -0.00 -0.05 -0.04 1.22 0.59 3cx5A1 ILE 356 H 0.07 0.14 -0.02 -0.55 8.25 7.89 3cx5A1 ILE 356 HA -0.08 0.30 1.21 -0.75 4.18 4.86 3cx5A1 ILE 356 HB -0.03 -0.03 0.02 -0.04 1.89 1.81 3cx5A1 ILE 356 HG12 0.17 0.16 0.01 -0.04 1.49 1.79 3cx5A1 ILE 356 HG13 0.09 -0.02 -0.05 -0.04 1.21 1.18 3cx5A1 ILE 356 HG23 -0.29 0.00 -0.13 -0.04 0.93 0.47 3cx5A1 ILE 356 HD13 0.16 -0.01 -0.09 -0.04 0.88 0.89 3cx5A1 SER 357 H 0.07 0.45 0.23 -0.55 8.46 8.66 3cx5A1 SER 357 HA 0.02 0.22 0.89 -0.75 4.49 4.87 3cx5A1 SER 357 HB2 0.04 -0.06 0.12 -0.04 3.95 4.01 3cx5A1 SER 357 HB3 0.04 0.05 -0.22 -0.04 3.93 3.76 3cx5A1 VAL 358 H 0.05 0.35 0.07 -0.55 8.24 8.16 3cx5A1 VAL 358 HA 0.04 -0.06 0.38 -0.75 4.13 3.74 3cx5A1 VAL 358 HB 0.06 0.03 -0.06 -0.04 2.12 2.11 3cx5A1 VAL 358 HG13 0.02 0.01 0.00 -0.04 0.97 0.96 3cx5A1 VAL 358 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.85 3cx5A1 THR 359 H 0.01 0.04 0.22 -0.55 8.28 8.00 3cx5A1 THR 359 HA 0.00 0.28 0.79 -0.75 4.39 4.70 3cx5A1 THR 359 HB -0.00 -0.10 0.19 -0.04 4.32 4.37 3cx5A1 THR 359 HG23 0.01 0.06 0.09 -0.04 1.22 1.34 3cx5A1 ASP 360 H -0.01 0.22 0.20 -0.55 8.40 8.26 3cx5A1 ASP 360 HA -0.02 0.11 0.45 -0.75 4.63 4.42 3cx5A1 ASP 360 HB2 -0.01 0.04 0.21 -0.04 2.71 2.91 3cx5A1 ASP 360 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74 3cx5A1 THR 361 H -0.01 0.12 -0.03 -0.55 8.28 7.81 3cx5A1 THR 361 HA -0.02 0.11 0.41 -0.75 4.39 4.14 3cx5A1 THR 361 HB -0.01 0.07 0.08 -0.04 4.32 4.41 3cx5A1 THR 361 HG23 -0.01 0.01 0.06 -0.04 1.22 1.24 3cx5A1 GLU 362 H -0.02 0.06 -0.35 -0.55 8.60 7.74 3cx5A1 GLU 362 HA -0.04 0.14 0.50 -0.75 4.29 4.13 3cx5A1 GLU 362 HB2 -0.04 0.08 0.13 -0.04 2.09 2.22 3cx5A1 GLU 362 HB3 -0.09 0.07 0.03 -0.04 1.99 1.97 3cx5A1 GLU 362 HG2 -0.03 0.12 0.08 -0.04 2.34 2.46 3cx5A1 GLU 362 HG3 -0.02 -0.09 0.05 -0.04 2.34 2.24 3cx5A1 VAL 363 H -0.04 0.36 -0.19 -0.55 8.24 7.82 3cx5A1 VAL 363 HA -0.07 0.06 0.36 -0.75 4.13 3.73 3cx5A1 VAL 363 HB -0.03 0.08 0.13 -0.04 2.12 2.25 3cx5A1 VAL 363 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.66 3cx5A1 VAL 363 HG23 -0.04 0.03 -0.07 -0.04 0.95 0.83 3cx5A1 GLU 364 H -0.04 0.48 -0.09 -0.55 8.60 8.41 3cx5A1 GLU 364 HA -0.04 0.08 0.46 -0.75 4.29 4.03 3cx5A1 GLU 364 HB2 -0.03 -0.01 0.15 -0.04 2.09 2.17 3cx5A1 GLU 364 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.93 3cx5A1 GLU 364 HG2 -0.03 0.13 0.05 -0.04 2.34 2.45 3cx5A1 GLU 364 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.22 3cx5A1 ARG 365 H -0.04 0.60 -0.13 -0.55 8.46 8.34 3cx5A1 ARG 365 HA -0.03 -0.01 0.45 -0.75 4.34 3.99 3cx5A1 ARG 365 HB2 -0.03 0.06 0.19 -0.04 1.90 2.07 3cx5A1 ARG 365 HB3 -0.04 0.12 0.16 -0.04 1.80 2.00 3cx5A1 ARG 365 HG2 -0.02 -0.06 0.00 -0.04 1.67 1.55 3cx5A1 ARG 365 HG3 -0.02 -0.06 0.07 -0.04 1.67 1.63 3cx5A1 ARG 365 HD2 -0.00 -0.13 0.05 -0.04 3.22 3.09 3cx5A1 ARG 365 HD3 -0.01 0.02 0.10 -0.04 3.22 3.29 3cx5A1 ALA 366 H -0.06 0.50 -0.23 -0.55 8.40 8.06 3cx5A1 ALA 366 HA -0.06 0.03 0.27 -0.75 4.34 3.83 3cx5A1 ALA 366 HB3 -0.08 0.05 0.05 -0.04 1.41 1.38 3cx5A1 LYS 367 H -0.07 0.48 -0.24 -0.55 8.42 8.04 3cx5A1 LYS 367 HA -0.10 -0.01 0.37 -0.75 4.32 3.83 3cx5A1 LYS 367 HB2 -0.07 0.15 0.19 -0.04 1.87 2.10 3cx5A1 LYS 367 HB3 -0.11 -0.07 -0.05 -0.04 1.79 1.53 3cx5A1 LYS 367 HG2 -0.08 0.01 -0.05 -0.04 1.46 1.30 3cx5A1 LYS 367 HG3 -0.07 0.16 0.06 -0.04 1.46 1.57 3cx5A1 LYS 367 HD2 -0.05 -0.09 -0.01 -0.04 1.69 1.50 3cx5A1 LYS 367 HD3 -0.06 -0.08 -0.00 -0.04 1.68 1.50 3cx5A1 LYS 367 HE2 -0.05 0.20 0.09 -0.04 2.99 3.19 3cx5A1 LYS 367 HE3 -0.05 -0.10 -0.05 -0.04 2.99 2.75 3cx5A1 SER 368 H -0.07 0.48 -0.10 -0.55 8.46 8.22 3cx5A1 SER 368 HA -0.11 -0.01 0.36 -0.75 4.49 3.97 3cx5A1 SER 368 HB2 -0.04 0.13 0.15 -0.04 3.95 4.15 3cx5A1 SER 368 HB3 -0.04 -0.06 0.04 -0.04 3.93 3.82 3cx5A1 LEU 369 H -0.05 0.58 -0.14 -0.55 8.37 8.22 3cx5A1 LEU 369 HA -0.02 0.00 0.52 -0.75 4.35 4.09 3cx5A1 LEU 369 HB2 -0.03 0.14 0.09 -0.04 1.64 1.80 3cx5A1 LEU 369 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 3cx5A1 LEU 369 HG -0.02 0.05 0.04 -0.04 1.64 1.67 3cx5A1 LEU 369 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 3cx5A1 LEU 369 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 3cx5A1 LEU 370 H -0.07 0.66 -0.17 -0.55 8.37 8.24 3cx5A1 LEU 370 HA -0.01 0.01 0.44 -0.75 4.35 4.04 3cx5A1 LEU 370 HB2 -0.06 0.30 0.15 -0.04 1.64 2.00 3cx5A1 LEU 370 HB3 -0.09 0.01 0.06 -0.04 1.64 1.59 3cx5A1 LEU 370 HG -0.01 0.07 -0.18 -0.04 1.64 1.48 3cx5A1 LEU 370 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 3cx5A1 LEU 370 HD23 0.06 -0.03 -0.04 -0.04 0.89 0.84 3cx5A1 LYS 371 H -0.20 0.67 -0.06 -0.55 8.42 8.27 3cx5A1 LYS 371 HA -0.50 -0.04 0.34 -0.75 4.32 3.37 3cx5A1 LYS 371 HB2 -0.32 0.20 0.16 -0.04 1.87 1.87 3cx5A1 LYS 371 HB3 -0.89 -0.07 -0.01 -0.04 1.79 0.78 3cx5A1 LYS 371 HG2 -1.38 -0.10 0.04 -0.04 1.46 -0.02 3cx5A1 LYS 371 HG3 -0.46 0.24 0.05 -0.04 1.46 1.25 3cx5A1 LYS 371 HD2 -0.27 0.02 -0.03 -0.04 1.69 1.37 3cx5A1 LYS 371 HD3 -0.49 -0.05 -0.02 -0.04 1.68 1.08 3cx5A1 LYS 371 HE2 -0.25 0.02 -0.01 -0.04 2.99 2.71 3cx5A1 LYS 371 HE3 -0.22 0.01 -0.15 -0.04 2.99 2.59 3cx5A1 LEU 372 H -0.06 0.47 -0.25 -0.55 8.37 7.98 3cx5A1 LEU 372 HA 0.07 -0.00 0.41 -0.75 4.35 4.08 3cx5A1 LEU 372 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 3cx5A1 LEU 372 HB3 0.00 0.15 0.14 -0.04 1.64 1.90 3cx5A1 LEU 372 HG 0.03 -0.02 -0.21 -0.04 1.64 1.40 3cx5A1 LEU 372 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 3cx5A1 LEU 372 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 3cx5A1 GLN 373 H 0.02 0.52 -0.22 -0.55 8.47 8.24 3cx5A1 GLN 373 HA 0.04 0.01 0.44 -0.75 4.36 4.10 3cx5A1 GLN 373 HB2 0.03 0.07 0.14 -0.04 2.15 2.35 3cx5A1 GLN 373 HB3 0.04 0.14 0.23 -0.04 2.02 2.39 3cx5A1 GLN 373 HG2 0.04 -0.05 -0.25 -0.04 2.40 2.10 3cx5A1 GLN 373 HG3 0.04 -0.03 -0.00 -0.04 2.39 2.35 3cx5A1 GLN 373 HE21 0.03 0.02 -0.04 -0.04 6.97 6.94 3cx5A1 GLN 373 HE22 0.03 0.05 -0.02 -0.04 7.69 7.71 3cx5A1 LEU 374 H 0.11 0.71 -0.03 -0.55 8.37 8.61 3cx5A1 LEU 374 HA 0.18 0.01 0.42 -0.75 4.35 4.21 3cx5A1 LEU 374 HB2 0.25 0.17 0.13 -0.04 1.64 2.15 3cx5A1 LEU 374 HB3 0.45 -0.06 -0.04 -0.04 1.64 1.95 3cx5A1 LEU 374 HG 0.54 -0.04 -0.01 -0.04 1.64 2.09 3cx5A1 LEU 374 HD13 0.19 0.02 -0.05 -0.04 0.93 1.05 3cx5A1 LEU 374 HD23 0.37 -0.00 -0.09 -0.04 0.89 1.12 3cx5A1 GLY 375 H 0.24 0.68 -0.15 -0.55 8.43 8.66 3cx5A1 GLY 375 HA2 0.20 -0.06 0.36 -0.51 4.01 4.00 3cx5A1 GLY 375 HA3 0.21 0.10 0.29 -0.51 4.01 4.10 3cx5A1 GLN 376 H 0.10 0.54 -0.30 -0.55 8.47 8.26 3cx5A1 GLN 376 HA 0.05 0.05 0.31 -0.75 4.36 4.02 3cx5A1 GLN 376 HB2 0.04 0.13 0.15 -0.04 2.15 2.43 3cx5A1 GLN 376 HB3 0.03 -0.09 0.00 -0.04 2.02 1.92 3cx5A1 GLN 376 HG2 0.04 -0.06 -0.00 -0.04 2.40 2.34 3cx5A1 GLN 376 HG3 0.05 0.23 0.08 -0.04 2.39 2.71 3cx5A1 GLN 376 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.89 3cx5A1 GLN 376 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.64 3cx5A1 LEU 377 H 0.04 0.36 -0.34 -0.55 8.37 7.89 3cx5A1 LEU 377 HA -0.06 0.01 0.47 -0.75 4.35 4.02 3cx5A1 LEU 377 HB2 -0.06 0.09 0.08 -0.04 1.64 1.71 3cx5A1 LEU 377 HB3 -0.21 0.04 0.17 -0.04 1.64 1.60 3cx5A1 LEU 377 HG -0.16 -0.03 -0.04 -0.04 1.64 1.38 3cx5A1 LEU 377 HD13 -0.80 -0.01 -0.19 -0.04 0.93 -0.11 3cx5A1 LEU 377 HD23 -0.10 -0.02 0.00 -0.04 0.89 0.73 3cx5A1 TYR 378 H 0.12 0.74 0.05 -0.55 8.29 8.66 3cx5A1 TYR 378 HA 0.03 0.09 0.63 -0.75 4.56 4.56 3cx5A1 TYR 378 HB2 0.05 0.07 0.06 -0.04 3.06 3.19 3cx5A1 TYR 378 HB3 0.02 -0.06 0.00 -0.04 2.98 2.91 3cx5A1 TYR 378 HD2 0.07 0.03 -0.01 -0.04 7.15 7.20 3cx5A1 TYR 378 HE2 0.10 -0.02 -0.06 -0.04 6.85 6.83 3cx5A1 GLU 379 H 0.12 0.63 -0.12 -0.55 8.60 8.69 3cx5A1 GLU 379 HA 0.06 0.15 0.87 -0.75 4.29 4.61 3cx5A1 GLU 379 HB2 0.07 0.23 0.18 -0.04 2.09 2.53 3cx5A1 GLU 379 HB3 0.04 -0.07 0.17 -0.04 1.99 2.08 3cx5A1 GLU 379 HG2 0.03 0.01 -0.04 -0.04 2.34 2.29 3cx5A1 GLU 379 HG3 0.07 -0.09 -0.11 -0.04 2.34 2.18 3cx5A1 SER 380 H 0.05 0.16 -0.63 -0.55 8.46 7.49 3cx5A1 SER 380 HA 0.02 0.12 0.56 -0.75 4.49 4.44 3cx5A1 SER 380 HB2 0.01 0.33 0.07 -0.04 3.95 4.32 3cx5A1 SER 380 HB3 0.02 -0.03 0.01 -0.04 3.93 3.89 3cx5A1 GLY 381 H 0.02 0.16 0.08 -0.55 8.43 8.14 3cx5A1 GLY 381 HA2 0.02 0.18 0.56 -0.51 4.01 4.25 3cx5A1 GLY 381 HA3 0.01 0.02 0.35 -0.51 4.01 3.89 3cx5A1 ASN 382 H 0.02 0.20 -0.74 -0.55 8.53 7.46 3cx5A1 ASN 382 HA 0.01 0.29 0.98 -0.75 4.76 5.29 3cx5A1 ASN 382 HB2 0.01 0.06 -0.13 -0.04 2.88 2.78 3cx5A1 ASN 382 HB3 0.01 -0.04 0.05 -0.04 2.79 2.77 3cx5A1 ASN 382 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 3cx5A1 ASN 382 HD22 0.01 0.06 -0.06 -0.04 7.74 7.70 3cx5A1 PRO 383 HA 0.02 0.10 0.35 -0.51 4.44 4.39 3cx5A1 PRO 383 HB2 0.02 0.04 -0.14 -0.04 2.28 2.16 3cx5A1 PRO 383 HB3 0.01 0.04 -0.21 -0.04 2.02 1.82 3cx5A1 PRO 383 HG2 0.02 0.04 -0.09 -0.04 2.03 1.96 3cx5A1 PRO 383 HG3 0.01 0.05 -0.03 -0.04 2.03 2.02 3cx5A1 PRO 383 HD2 0.01 0.09 0.14 -0.04 3.68 3.89 3cx5A1 PRO 383 HD3 0.02 0.38 0.17 -0.04 3.65 4.17 3cx5A1 VAL 384 H 0.02 0.18 -0.21 -0.55 8.24 7.67 3cx5A1 VAL 384 HA 0.02 0.10 0.28 -0.75 4.13 3.78 3cx5A1 VAL 384 HB 0.03 0.03 -0.11 -0.04 2.12 2.04 3cx5A1 VAL 384 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 3cx5A1 VAL 384 HG23 0.02 0.02 -0.16 -0.04 0.95 0.78 3cx5A1 ASN 385 H 0.02 0.11 -0.39 -0.55 8.53 7.73 3cx5A1 ASN 385 HA 0.02 0.05 0.32 -0.75 4.76 4.40 3cx5A1 ASN 385 HB2 0.01 0.16 0.07 -0.04 2.88 3.09 3cx5A1 ASN 385 HB3 0.00 0.10 -0.02 -0.04 2.79 2.84 3cx5A1 ASN 385 HD21 0.02 0.04 -0.09 -0.04 7.03 6.96 3cx5A1 ASN 385 HD22 0.02 -0.05 -0.17 -0.04 7.74 7.50 3cx5A1 ASP 386 H 0.02 0.37 -0.18 -0.55 8.40 8.06 3cx5A1 ASP 386 HA 0.05 0.08 0.40 -0.75 4.63 4.40 3cx5A1 ASP 386 HB2 0.02 0.01 0.12 -0.04 2.71 2.82 3cx5A1 ASP 386 HB3 0.03 -0.02 0.02 -0.04 2.70 2.70 3cx5A1 ALA 387 H 0.02 0.44 -0.38 -0.55 8.40 7.94 3cx5A1 ALA 387 HA 0.01 0.02 0.25 -0.75 4.34 3.86 3cx5A1 ALA 387 HB3 0.02 0.04 -0.08 -0.04 1.41 1.34 3cx5A1 ASN 388 H 0.02 0.50 -0.22 -0.55 8.53 8.28 3cx5A1 ASN 388 HA -0.01 0.01 0.29 -0.75 4.76 4.29 3cx5A1 ASN 388 HB2 0.05 0.13 0.10 -0.04 2.88 3.12 3cx5A1 ASN 388 HB3 0.11 -0.03 -0.12 -0.04 2.79 2.72 3cx5A1 ASN 388 HD21 0.05 -0.10 -0.19 -0.04 7.03 6.76 3cx5A1 ASN 388 HD22 0.05 0.38 -0.08 -0.04 7.74 8.05 3cx5A1 LEU 389 H -0.00 0.56 -0.16 -0.55 8.37 8.21 3cx5A1 LEU 389 HA -0.07 -0.00 0.35 -0.75 4.35 3.88 3cx5A1 LEU 389 HB2 0.07 0.07 0.09 -0.04 1.64 1.83 3cx5A1 LEU 389 HB3 0.16 -0.04 -0.04 -0.04 1.64 1.69 3cx5A1 LEU 389 HG -0.01 0.06 0.02 -0.04 1.64 1.67 3cx5A1 LEU 389 HD13 -0.10 -0.02 -0.12 -0.04 0.93 0.65 3cx5A1 LEU 389 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 3cx5A1 LEU 390 H 0.00 0.64 -0.20 -0.55 8.37 8.26 3cx5A1 LEU 390 HA -0.00 -0.01 0.32 -0.75 4.35 3.90 3cx5A1 LEU 390 HB2 0.02 0.08 0.06 -0.04 1.64 1.76 3cx5A1 LEU 390 HB3 -0.01 0.03 0.06 -0.04 1.64 1.68 3cx5A1 LEU 390 HG 0.01 -0.04 -0.20 -0.04 1.64 1.37 3cx5A1 LEU 390 HD13 -0.00 -0.02 -0.33 -0.04 0.93 0.54 3cx5A1 LEU 390 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.75 3cx5A1 GLY 391 H -0.07 0.60 -0.17 -0.55 8.43 8.25 3cx5A1 GLY 391 HA2 -0.07 0.04 0.22 -0.51 4.01 3.69 3cx5A1 GLY 391 HA3 -0.09 0.05 0.21 -0.51 4.01 3.67 3cx5A1 ALA 392 H -0.30 0.51 -0.27 -0.55 8.40 7.79 3cx5A1 ALA 392 HA -0.34 0.04 0.27 -0.75 4.34 3.55 3cx5A1 ALA 392 HB3 -0.87 -0.01 0.02 -0.04 1.41 0.51 3cx5A1 GLU 393 H -0.11 0.53 -0.22 -0.55 8.60 8.25 3cx5A1 GLU 393 HA -0.06 -0.00 0.50 -0.75 4.29 3.98 3cx5A1 GLU 393 HB2 -0.03 0.16 0.14 -0.04 2.09 2.32 3cx5A1 GLU 393 HB3 -0.03 0.10 0.05 -0.04 1.99 2.06 3cx5A1 GLU 393 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.25 3cx5A1 GLU 393 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 3cx5A1 VAL 394 H -0.05 0.59 -0.16 -0.55 8.24 8.07 3cx5A1 VAL 394 HA -0.03 -0.04 0.12 -0.75 4.13 3.44 3cx5A1 VAL 394 HB -0.02 0.04 -0.17 -0.04 2.12 1.92 3cx5A1 VAL 394 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.69 3cx5A1 VAL 394 HG23 -0.04 0.06 -0.12 -0.04 0.95 0.81 3cx5A1 LEU 395 H -0.05 0.33 -0.52 -0.55 8.37 7.59 3cx5A1 LEU 395 HA -0.00 0.10 0.41 -0.75 4.35 4.10 3cx5A1 LEU 395 HB2 -0.03 0.10 0.04 -0.04 1.64 1.71 3cx5A1 LEU 395 HB3 0.03 -0.03 -0.08 -0.04 1.64 1.51 3cx5A1 LEU 395 HG -0.03 0.02 -0.13 -0.04 1.64 1.46 3cx5A1 LEU 395 HD13 0.02 -0.02 -0.48 -0.04 0.93 0.42 3cx5A1 LEU 395 HD23 0.02 -0.00 -0.18 -0.04 0.89 0.69 3cx5A1 ILE 396 H -0.02 0.23 -0.23 -0.55 8.25 7.68 3cx5A1 ILE 396 HA 0.02 0.15 0.69 -0.75 4.18 4.28 3cx5A1 ILE 396 HB -0.02 0.02 0.16 -0.04 1.89 2.00 3cx5A1 ILE 396 HG12 0.05 0.01 -0.02 -0.04 1.49 1.48 3cx5A1 ILE 396 HG13 0.02 0.14 -0.00 -0.04 1.21 1.33 3cx5A1 ILE 396 HG23 0.00 -0.03 -0.16 -0.04 0.93 0.71 3cx5A1 ILE 396 HD13 0.06 -0.06 -0.06 -0.04 0.88 0.77 3cx5A1 LYS 397 H -0.02 0.60 0.14 -0.55 8.42 8.59 3cx5A1 LYS 397 HA -0.01 0.26 0.95 -0.75 4.32 4.76 3cx5A1 LYS 397 HB2 -0.02 -0.05 0.14 -0.04 1.87 1.90 3cx5A1 LYS 397 HB3 -0.03 -0.02 -0.04 -0.04 1.79 1.66 3cx5A1 LYS 397 HG2 -0.04 0.15 0.13 -0.04 1.46 1.66 3cx5A1 LYS 397 HG3 -0.03 -0.02 -0.07 -0.04 1.46 1.29 3cx5A1 LYS 397 HD2 -0.07 -0.05 -0.03 -0.04 1.69 1.50 3cx5A1 LYS 397 HD3 -0.06 -0.09 -0.03 -0.04 1.68 1.46 3cx5A1 LYS 397 HE2 -0.03 -0.02 -0.17 -0.04 2.99 2.73 3cx5A1 LYS 397 HE3 -0.03 0.05 -0.03 -0.04 2.99 2.94 3cx5A1 GLY 398 H -0.01 0.29 -0.26 -0.55 8.43 7.90 3cx5A1 GLY 398 HA2 -0.01 0.22 0.38 -0.51 4.01 4.09 3cx5A1 GLY 398 HA3 -0.01 0.03 0.46 -0.51 4.01 3.98 3cx5A1 SER 399 H -0.02 0.16 -0.59 -0.55 8.46 7.46 3cx5A1 SER 399 HA -0.02 0.13 0.53 -0.75 4.49 4.38 3cx5A1 SER 399 HB2 -0.03 -0.05 0.05 -0.04 3.95 3.88 3cx5A1 SER 399 HB3 -0.02 0.11 -0.18 -0.04 3.93 3.79 3cx5A1 LYS 400 H -0.03 0.26 0.07 -0.55 8.42 8.16 3cx5A1 LYS 400 HA -0.04 0.13 0.87 -0.75 4.32 4.52 3cx5A1 LYS 400 HB2 -0.03 0.03 -0.10 -0.04 1.87 1.74 3cx5A1 LYS 400 HB3 -0.04 0.01 0.03 -0.04 1.79 1.75 3cx5A1 LYS 400 HG2 -0.10 0.15 -0.29 -0.04 1.46 1.18 3cx5A1 LYS 400 HG3 -0.04 -0.03 -0.02 -0.04 1.46 1.33 3cx5A1 LYS 400 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 3cx5A1 LYS 400 HD3 -0.02 -0.02 -0.09 -0.04 1.68 1.50 3cx5A1 LYS 400 HE2 -0.11 0.01 -0.07 -0.04 2.99 2.78 3cx5A1 LYS 400 HE3 0.10 -0.01 -0.11 -0.04 2.99 2.92 3cx5A1 LEU 401 H -0.06 0.13 0.06 -0.55 8.37 7.95 3cx5A1 LEU 401 HA -0.05 0.08 0.54 -0.75 4.35 4.17 3cx5A1 LEU 401 HB2 -0.02 0.05 0.05 -0.04 1.64 1.68 3cx5A1 LEU 401 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.59 3cx5A1 LEU 401 HG -0.00 0.08 -0.06 -0.04 1.64 1.61 3cx5A1 LEU 401 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.91 3cx5A1 LEU 401 HD23 0.18 0.00 -0.09 -0.04 0.89 0.95 3cx5A1 SER 402 H -0.07 0.10 0.19 -0.55 8.46 8.13 3cx5A1 SER 402 HA -0.15 0.24 0.68 -0.75 4.49 4.50 3cx5A1 SER 402 HB2 -0.11 -0.08 0.13 -0.04 3.95 3.85 3cx5A1 SER 402 HB3 -0.08 0.21 0.10 -0.04 3.93 4.13 3cx5A1 LEU 403 H -0.19 0.26 0.14 -0.55 8.37 8.04 3cx5A1 LEU 403 HA -0.13 0.09 0.40 -0.75 4.35 3.95 3cx5A1 LEU 403 HB2 -0.31 0.01 0.11 -0.04 1.64 1.41 3cx5A1 LEU 403 HB3 -0.80 0.03 -0.02 -0.04 1.64 0.81 3cx5A1 LEU 403 HG -0.09 0.06 -0.04 -0.04 1.64 1.53 3cx5A1 LEU 403 HD13 0.22 0.02 -0.13 -0.04 0.93 1.00 3cx5A1 LEU 403 HD23 -0.13 0.01 -0.02 -0.04 0.89 0.72 3cx5A1 GLY 404 H -0.19 0.11 -0.17 -0.55 8.43 7.63 3cx5A1 GLY 404 HA2 -0.20 0.10 0.34 -0.51 4.01 3.74 3cx5A1 GLY 404 HA3 -0.12 0.09 0.25 -0.51 4.01 3.73 3cx5A1 GLU 405 H -0.08 0.10 -0.29 -0.55 8.60 7.78 3cx5A1 GLU 405 HA -0.03 0.12 0.50 -0.75 4.29 4.12 3cx5A1 GLU 405 HB2 -0.03 0.03 0.11 -0.04 2.09 2.16 3cx5A1 GLU 405 HB3 -0.02 0.04 0.01 -0.04 1.99 1.99 3cx5A1 GLU 405 HG2 -0.04 -0.09 0.03 -0.04 2.34 2.20 3cx5A1 GLU 405 HG3 -0.03 0.06 0.04 -0.04 2.34 2.37 3cx5A1 ALA 406 H -0.05 0.48 -0.11 -0.55 8.40 8.17 3cx5A1 ALA 406 HA -0.35 0.02 0.37 -0.75 4.34 3.64 3cx5A1 ALA 406 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 3cx5A1 PHE 407 H 0.22 0.85 -0.06 -0.55 8.34 8.79 3cx5A1 PHE 407 HA -0.13 -0.01 0.33 -0.75 4.62 4.06 3cx5A1 PHE 407 HB2 -0.06 0.12 0.10 -0.04 3.15 3.27 3cx5A1 PHE 407 HB3 -0.06 -0.02 -0.04 -0.04 3.06 2.90 3cx5A1 PHE 407 HD2 -0.05 -0.05 -0.01 -0.04 7.28 7.13 3cx5A1 PHE 407 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 3cx5A1 PHE 407 HZ 0.03 0.09 -0.00 -0.04 7.32 7.39 3cx5A1 LYS 408 H 0.02 0.31 -0.42 -0.55 8.42 7.78 3cx5A1 LYS 408 HA 0.00 0.03 0.44 -0.75 4.32 4.03 3cx5A1 LYS 408 HB2 -0.00 0.09 0.14 -0.04 1.87 2.05 3cx5A1 LYS 408 HB3 -0.03 0.11 0.13 -0.04 1.79 1.97 3cx5A1 LYS 408 HG2 -0.02 -0.01 -0.13 -0.04 1.46 1.26 3cx5A1 LYS 408 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 3cx5A1 LYS 408 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 3cx5A1 LYS 408 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.59 3cx5A1 LYS 408 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3cx5A1 LYS 408 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.97 3cx5A1 LYS 409 H -0.13 0.48 -0.12 -0.55 8.42 8.10 3cx5A1 LYS 409 HA -0.05 0.04 0.43 -0.75 4.32 3.98 3cx5A1 LYS 409 HB2 -0.44 0.14 0.19 -0.04 1.87 1.72 3cx5A1 LYS 409 HB3 -0.09 -0.08 -0.01 -0.04 1.79 1.58 3cx5A1 LYS 409 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 3cx5A1 LYS 409 HG3 -0.05 0.08 0.06 -0.04 1.46 1.51 3cx5A1 LYS 409 HD2 -0.03 -0.02 -0.11 -0.04 1.69 1.50 3cx5A1 LYS 409 HD3 0.25 -0.06 -0.02 -0.04 1.68 1.81 3cx5A1 LYS 409 HE2 0.05 -0.00 -0.05 -0.04 2.99 2.94 3cx5A1 LYS 409 HE3 0.15 -0.03 -0.06 -0.04 2.99 3.00 3cx5A1 ILE 410 H -0.26 0.53 -0.12 -0.55 8.25 7.85 3cx5A1 ILE 410 HA -0.12 -0.03 0.35 -0.75 4.18 3.63 3cx5A1 ILE 410 HB -0.22 0.10 0.13 -0.04 1.89 1.87 3cx5A1 ILE 410 HG12 -0.14 -0.06 -0.03 -0.04 1.49 1.22 3cx5A1 ILE 410 HG13 -0.56 0.14 0.02 -0.04 1.21 0.76 3cx5A1 ILE 410 HG23 -0.15 -0.00 -0.10 -0.04 0.93 0.64 3cx5A1 ILE 410 HD13 -0.15 -0.03 -0.15 -0.04 0.88 0.51 3cx5A1 ASP 411 H -0.09 0.54 -0.15 -0.55 8.40 8.16 3cx5A1 ASP 411 HA -0.07 0.01 0.39 -0.75 4.63 4.21 3cx5A1 ASP 411 HB2 -0.03 0.10 0.14 -0.04 2.71 2.88 3cx5A1 ASP 411 HB3 -0.03 -0.05 0.05 -0.04 2.70 2.63 3cx5A1 ALA 412 H -0.05 0.29 -0.61 -0.55 8.40 7.48 3cx5A1 ALA 412 HA -0.02 0.05 0.57 -0.75 4.34 4.19 3cx5A1 ALA 412 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 3cx5A1 ILE 413 H -0.04 0.38 -0.26 -0.55 8.25 7.79 3cx5A1 ILE 413 HA -0.01 -0.08 0.47 -0.75 4.18 3.81 3cx5A1 ILE 413 HB -0.05 0.17 0.13 -0.04 1.89 2.11 3cx5A1 ILE 413 HG12 -0.01 -0.09 -0.01 -0.04 1.49 1.34 3cx5A1 ILE 413 HG13 -0.02 0.26 0.09 -0.04 1.21 1.49 3cx5A1 ILE 413 HG23 -0.04 -0.04 -0.11 -0.04 0.93 0.69 3cx5A1 ILE 413 HD13 -0.01 -0.05 -0.16 -0.04 0.88 0.62 3cx5A1 THR 414 H -0.01 0.03 0.24 -0.55 8.28 7.99 3cx5A1 THR 414 HA -0.02 0.32 0.95 -0.75 4.39 4.89 3cx5A1 THR 414 HB -0.01 -0.12 0.19 -0.04 4.32 4.35 3cx5A1 THR 414 HG23 -0.01 0.11 -0.02 -0.04 1.22 1.25 3cx5A1 VAL 415 H -0.01 0.21 0.17 -0.55 8.24 8.06 3cx5A1 VAL 415 HA -0.01 0.12 0.39 -0.75 4.13 3.88 3cx5A1 VAL 415 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 3cx5A1 VAL 415 HG13 -0.00 0.04 -0.12 -0.04 0.97 0.84 3cx5A1 VAL 415 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 3cx5A1 LYS 416 H -0.00 0.08 -0.11 -0.55 8.42 7.83 3cx5A1 LYS 416 HA -0.00 0.17 0.44 -0.75 4.32 4.17 3cx5A1 LYS 416 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.85 3cx5A1 LYS 416 HB3 -0.00 0.07 0.02 -0.04 1.79 1.84 3cx5A1 LYS 416 HG2 -0.01 0.07 0.02 -0.04 1.46 1.50 3cx5A1 LYS 416 HG3 -0.01 -0.07 0.05 -0.04 1.46 1.39 3cx5A1 LYS 416 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 3cx5A1 LYS 416 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 3cx5A1 LYS 416 HE2 -0.01 0.04 0.01 -0.04 2.99 2.98 3cx5A1 LYS 416 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.93 3cx5A1 ASP 417 H 0.01 0.08 -0.37 -0.55 8.40 7.57 3cx5A1 ASP 417 HA 0.04 0.11 0.49 -0.75 4.63 4.51 3cx5A1 ASP 417 HB2 0.00 0.14 0.18 -0.04 2.71 2.99 3cx5A1 ASP 417 HB3 0.02 0.02 0.02 -0.04 2.70 2.72 3cx5A1 VAL 418 H 0.01 0.38 -0.11 -0.55 8.24 7.97 3cx5A1 VAL 418 HA 0.08 0.02 0.47 -0.75 4.13 3.94 3cx5A1 VAL 418 HB 0.01 0.13 0.17 -0.04 2.12 2.39 3cx5A1 VAL 418 HG13 0.03 0.01 -0.03 -0.04 0.97 0.95 3cx5A1 VAL 418 HG23 -0.05 0.04 -0.00 -0.04 0.95 0.90 3cx5A1 LYS 419 H 0.03 0.46 -0.05 -0.55 8.42 8.31 3cx5A1 LYS 419 HA 0.03 0.33 0.55 -0.75 4.32 4.47 3cx5A1 LYS 419 HB2 -0.01 -0.07 0.15 -0.04 1.87 1.90 3cx5A1 LYS 419 HB3 -0.04 0.09 0.10 -0.04 1.79 1.90 3cx5A1 LYS 419 HG2 0.01 0.14 -0.11 -0.04 1.46 1.45 3cx5A1 LYS 419 HG3 0.01 0.06 0.05 -0.04 1.46 1.54 3cx5A1 LYS 419 HD2 -0.02 -0.14 -0.09 -0.04 1.69 1.41 3cx5A1 LYS 419 HD3 -0.04 0.14 -0.05 -0.04 1.68 1.69 3cx5A1 LYS 419 HE2 0.00 -0.13 -0.47 -0.04 2.99 2.35 3cx5A1 LYS 419 HE3 -0.00 -0.03 -0.15 -0.04 2.99 2.77 3cx5A1 ALA 420 H 0.04 0.39 -0.28 -0.55 8.40 8.00 3cx5A1 ALA 420 HA -0.02 0.06 0.48 -0.75 4.34 4.10 3cx5A1 ALA 420 HB3 0.03 0.01 0.12 -0.04 1.41 1.52 3cx5A1 TRP 421 H 0.21 0.48 -0.18 -0.55 7.97 7.94 3cx5A1 TRP 421 HA -0.07 0.04 0.45 -0.75 4.62 4.29 3cx5A1 TRP 421 HB2 -0.06 -0.03 0.09 -0.04 3.23 3.19 3cx5A1 TRP 421 HB3 -0.10 0.11 0.15 -0.04 3.23 3.35 3cx5A1 TRP 421 HD1 -0.06 -0.03 -0.02 -0.04 7.22 7.07 3cx5A1 TRP 421 HE1 -0.10 0.00 -0.12 -0.04 10.20 9.95 3cx5A1 TRP 421 HE3 -0.26 0.13 -0.11 -0.04 7.59 7.30 3cx5A1 TRP 421 HZ2 -0.45 -0.01 -0.07 -0.04 7.44 6.86 3cx5A1 TRP 421 HZ3 -0.88 0.00 -0.06 -0.04 7.13 6.14 3cx5A1 TRP 421 HH2 -2.94 0.02 -0.07 -0.04 7.19 4.16 3cx5A1 ALA 422 H 0.13 0.68 -0.10 -0.55 8.40 8.55 3cx5A1 ALA 422 HA -0.74 -0.02 0.47 -0.75 4.34 3.29 3cx5A1 ALA 422 HB3 0.03 0.04 -0.10 -0.04 1.41 1.35 3cx5A1 GLY 423 H -0.10 0.58 -0.18 -0.55 8.43 8.19 3cx5A1 GLY 423 HA2 -0.04 -0.03 0.43 -0.51 4.01 3.85 3cx5A1 GLY 423 HA3 -0.13 0.07 0.34 -0.51 4.01 3.79 3cx5A1 LYS 424 H -0.27 0.14 -0.74 -0.55 8.42 7.00 3cx5A1 LYS 424 HA -0.12 0.13 0.73 -0.75 4.32 4.32 3cx5A1 LYS 424 HB2 -0.11 -0.02 0.05 -0.04 1.87 1.75 3cx5A1 LYS 424 HB3 -0.27 0.08 0.19 -0.04 1.79 1.75 3cx5A1 LYS 424 HG2 -0.18 0.03 -0.23 -0.04 1.46 1.04 3cx5A1 LYS 424 HG3 -0.09 -0.03 0.02 -0.04 1.46 1.32 3cx5A1 LYS 424 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.58 3cx5A1 LYS 424 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.53 3cx5A1 LYS 424 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 3cx5A1 LYS 424 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 3cx5A1 ARG 425 H -0.72 0.46 0.16 -0.55 8.46 7.80 3cx5A1 ARG 425 HA -0.35 0.17 0.75 -0.75 4.34 4.15 3cx5A1 ARG 425 HB2 -1.70 0.09 0.13 -0.04 1.90 0.38 3cx5A1 ARG 425 HB3 -1.14 -0.06 -0.08 -0.04 1.80 0.48 3cx5A1 ARG 425 HG2 -0.26 -0.18 -0.04 -0.04 1.67 1.16 3cx5A1 ARG 425 HG3 -0.27 0.39 0.14 -0.04 1.67 1.88 3cx5A1 ARG 425 HD2 -0.20 0.06 -0.08 -0.04 3.22 2.96 3cx5A1 ARG 425 HD3 -0.37 -0.08 -0.16 -0.04 3.22 2.57 3cx5A1 LEU 426 H -0.45 0.45 0.11 -0.55 8.37 7.93 3cx5A1 LEU 426 HA -0.19 0.18 0.98 -0.75 4.35 4.57 3cx5A1 LEU 426 HB2 -0.40 -0.04 0.18 -0.04 1.64 1.35 3cx5A1 LEU 426 HB3 -0.04 0.03 -0.10 -0.04 1.64 1.49 3cx5A1 LEU 426 HG -0.06 -0.03 -0.07 -0.04 1.64 1.45 3cx5A1 LEU 426 HD13 -0.43 -0.00 -0.11 -0.04 0.93 0.34 3cx5A1 LEU 426 HD23 -0.79 -0.02 -0.04 -0.04 0.89 0.00 3cx5A1 TRP 427 H 0.10 0.38 0.11 -0.55 7.97 8.01 3cx5A1 TRP 427 HA -0.04 0.21 0.53 -0.75 4.62 4.56 3cx5A1 TRP 427 HB2 -0.08 -0.08 0.10 -0.04 3.23 3.13 3cx5A1 TRP 427 HB3 -0.08 0.13 0.15 -0.04 3.23 3.38 3cx5A1 TRP 427 HD1 -0.03 0.04 -0.20 -0.04 7.22 6.98 3cx5A1 TRP 427 HE1 -0.02 -0.03 -0.01 -0.04 10.20 10.10 3cx5A1 TRP 427 HE3 -0.01 0.01 0.06 -0.04 7.59 7.60 3cx5A1 TRP 427 HZ2 0.00 0.11 0.05 -0.04 7.44 7.56 3cx5A1 TRP 427 HZ3 0.01 0.04 0.01 -0.04 7.13 7.15 3cx5A1 TRP 427 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.14 3cx5A1 ASP 428 H -0.51 0.50 0.16 -0.55 8.40 8.01 3cx5A1 ASP 428 HA -0.21 -0.02 0.22 -0.75 4.63 3.87 3cx5A1 ASP 428 HB2 -0.25 -0.08 -0.07 -0.04 2.71 2.27 3cx5A1 ASP 428 HB3 0.09 0.14 -0.04 -0.04 2.70 2.85 3cx5A1 GLN 429 H -0.06 0.34 -0.16 -0.55 8.47 8.05 3cx5A1 GLN 429 HA 0.01 0.10 0.88 -0.75 4.36 4.59 3cx5A1 GLN 429 HB2 -0.05 0.10 -0.14 -0.04 2.15 2.02 3cx5A1 GLN 429 HB3 -0.04 -0.07 0.03 -0.04 2.02 1.89 3cx5A1 GLN 429 HG2 -0.03 0.16 -0.78 -0.04 2.40 1.70 3cx5A1 GLN 429 HG3 -0.12 0.03 -0.42 -0.04 2.39 1.84 3cx5A1 GLN 429 HE21 0.02 -0.18 -0.00 -0.04 6.97 6.77 3cx5A1 GLN 429 HE22 0.03 0.28 -0.19 -0.04 7.69 7.78 3cx5A1 ASP 430 H 0.08 0.09 0.15 -0.55 8.40 8.18 3cx5A1 ASP 430 HA 0.17 0.01 0.47 -0.75 4.63 4.53 3cx5A1 ASP 430 HB2 0.21 0.02 0.17 -0.04 2.71 3.07 3cx5A1 ASP 430 HB3 0.35 -0.02 0.02 -0.04 2.70 3.01 3cx5A1 ILE 431 H 0.31 0.08 0.25 -0.55 8.25 8.35 3cx5A1 ILE 431 HA 0.36 0.32 1.09 -0.75 4.18 5.21 3cx5A1 ILE 431 HB 0.19 0.00 0.02 -0.04 1.89 2.07 3cx5A1 ILE 431 HG12 -0.14 -0.05 0.05 -0.04 1.49 1.30 3cx5A1 ILE 431 HG13 -0.01 -0.03 -0.18 -0.04 1.21 0.95 3cx5A1 ILE 431 HG23 0.14 0.04 -0.20 -0.04 0.93 0.87 3cx5A1 ILE 431 HD13 -0.21 -0.00 -0.20 -0.04 0.88 0.43 3cx5A1 ALA 432 H 0.34 0.77 0.46 -0.55 8.40 9.43 3cx5A1 ALA 432 HA 0.10 0.30 1.09 -0.75 4.34 5.07 3cx5A1 ALA 432 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.36 3cx5A1 ILE 433 H 0.12 0.49 0.48 -0.55 8.25 8.79 3cx5A1 ILE 433 HA 0.13 0.29 1.22 -0.75 4.18 5.06 3cx5A1 ILE 433 HB 0.13 -0.10 0.05 -0.04 1.89 1.92 3cx5A1 ILE 433 HG12 0.09 0.06 -0.21 -0.04 1.49 1.39 3cx5A1 ILE 433 HG13 0.18 0.03 -0.36 -0.04 1.21 1.02 3cx5A1 ILE 433 HG23 0.07 0.00 -0.03 -0.04 0.93 0.92 3cx5A1 ILE 433 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 3cx5A1 ALA 434 H 0.09 0.65 0.44 -0.55 8.40 9.03 3cx5A1 ALA 434 HA 0.06 0.35 0.94 -0.75 4.34 4.93 3cx5A1 ALA 434 HB3 0.11 -0.00 -0.08 -0.04 1.41 1.39 3cx5A1 GLY 435 H 0.02 0.37 0.35 -0.55 8.43 8.63 3cx5A1 GLY 435 HA2 0.08 0.28 0.81 -0.51 4.01 4.67 3cx5A1 GLY 435 HA3 0.05 -0.00 0.43 -0.51 4.01 3.97 3cx5A1 THR 436 H 0.15 0.58 0.38 -0.55 8.28 8.85 3cx5A1 THR 436 HA 0.02 0.25 0.60 -0.75 4.39 4.51 3cx5A1 THR 436 HB -0.03 -0.01 -0.08 -0.04 4.32 4.16 3cx5A1 THR 436 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.10 3cx5A1 GLY 437 H 0.04 0.28 0.30 -0.55 8.43 8.50 3cx5A1 GLY 437 HA2 0.10 0.17 0.53 -0.51 4.01 4.30 3cx5A1 GLY 437 HA3 0.23 0.28 0.91 -0.51 4.01 4.92 3cx5A1 GLN 438 H -0.02 0.65 0.15 -0.55 8.47 8.72 3cx5A1 GLN 438 HA -0.01 -0.01 0.49 -0.75 4.36 4.09 3cx5A1 GLN 438 HB2 -0.06 0.04 0.01 -0.04 2.15 2.09 3cx5A1 GLN 438 HB3 -0.03 -0.08 0.13 -0.04 2.02 1.99 3cx5A1 GLN 438 HG2 -0.01 -0.11 0.05 -0.04 2.40 2.29 3cx5A1 GLN 438 HG3 -0.01 0.21 0.04 -0.04 2.39 2.59 3cx5A1 GLN 438 HE21 -0.02 -0.09 0.03 -0.04 6.97 6.85 3cx5A1 GLN 438 HE22 -0.02 0.62 0.13 -0.04 7.69 8.38 3cx5A1 ILE 439 H 0.00 0.42 -0.05 -0.55 8.25 8.08 3cx5A1 ILE 439 HA -0.02 0.18 0.67 -0.75 4.18 4.25 3cx5A1 ILE 439 HB 0.00 0.03 0.04 -0.04 1.89 1.93 3cx5A1 ILE 439 HG12 0.01 0.12 -0.20 -0.04 1.49 1.39 3cx5A1 ILE 439 HG13 0.00 0.03 -0.22 -0.04 1.21 0.98 3cx5A1 ILE 439 HG23 0.02 0.00 -0.32 -0.04 0.93 0.60 3cx5A1 ILE 439 HD13 0.01 -0.02 -0.30 -0.04 0.88 0.53 3cx5A1 GLU 440 H -0.01 0.11 -0.29 -0.55 8.60 7.86 3cx5A1 GLU 440 HA -0.01 0.09 0.37 -0.75 4.29 3.99 3cx5A1 GLU 440 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 3cx5A1 GLU 440 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 3cx5A1 GLU 440 HG2 -0.02 0.04 -0.23 -0.04 2.34 2.09 3cx5A1 GLU 440 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 3cx5A1 GLY 441 H -0.02 0.12 -0.29 -0.55 8.43 7.68 3cx5A1 GLY 441 HA2 -0.03 0.07 0.28 -0.51 4.01 3.82 3cx5A1 GLY 441 HA3 -0.03 0.07 0.23 -0.51 4.01 3.77 3cx5A1 LEU 442 H -0.02 0.40 -0.60 -0.55 8.37 7.61 3cx5A1 LEU 442 HA -0.03 -0.05 0.48 -0.75 4.35 3.99 3cx5A1 LEU 442 HB2 -0.01 -0.12 -0.00 -0.04 1.64 1.46 3cx5A1 LEU 442 HB3 -0.00 0.15 0.10 -0.04 1.64 1.84 3cx5A1 LEU 442 HG -0.00 0.21 -0.21 -0.04 1.64 1.60 3cx5A1 LEU 442 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 3cx5A1 LEU 442 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.73 3cx5A1 LEU 443 H -0.04 0.04 0.05 -0.55 8.37 7.88 3cx5A1 LEU 443 HA -0.03 0.11 0.35 -0.75 4.35 4.03 3cx5A1 LEU 443 HB2 -0.06 -0.00 0.05 -0.04 1.64 1.59 3cx5A1 LEU 443 HB3 -0.05 -0.06 0.07 -0.04 1.64 1.56 3cx5A1 LEU 443 HG -0.05 -0.03 0.03 -0.04 1.64 1.55 3cx5A1 LEU 443 HD13 -0.05 0.05 -0.07 -0.04 0.93 0.81 3cx5A1 LEU 443 HD23 -0.08 -0.00 -0.01 -0.04 0.89 0.76 3cx5A1 ASP 444 H -0.02 0.06 0.10 -0.55 8.40 8.00 3cx5A1 ASP 444 HA 0.03 0.14 0.40 -0.75 4.63 4.45 3cx5A1 ASP 444 HB2 0.04 -0.04 0.07 -0.04 2.71 2.73 3cx5A1 ASP 444 HB3 0.01 0.10 0.12 -0.04 2.70 2.89 3cx5A1 TYR 445 H 0.15 0.17 0.12 -0.55 8.29 8.17 3cx5A1 TYR 445 HA -0.00 0.14 0.24 -0.75 4.56 4.19 3cx5A1 TYR 445 HB2 -0.00 0.05 0.09 -0.04 3.06 3.15 3cx5A1 TYR 445 HB3 -0.01 -0.05 0.11 -0.04 2.98 2.99 3cx5A1 TYR 445 HD2 0.00 -0.03 -0.18 -0.04 7.15 6.90 3cx5A1 TYR 445 HE2 0.02 0.16 -0.04 -0.04 6.85 6.95 3cx5A1 MET 446 H 0.13 0.09 -0.11 -0.55 8.47 8.04 3cx5A1 MET 446 HA 0.00 0.11 0.37 -0.75 4.52 4.25 3cx5A1 MET 446 HB2 0.04 -0.04 0.04 -0.04 2.15 2.14 3cx5A1 MET 446 HB3 0.01 0.07 -0.03 -0.04 2.03 2.04 3cx5A1 MET 446 HG2 0.15 -0.05 0.02 -0.04 2.63 2.71 3cx5A1 MET 446 HG3 0.06 0.05 -0.00 -0.04 2.56 2.63 3cx5A1 MET 446 HE3 0.03 0.02 -0.03 -0.04 2.10 2.08 3cx5A1 ARG 447 H -0.04 0.13 -0.35 -0.55 8.46 7.65 3cx5A1 ARG 447 HA -0.07 0.08 0.40 -0.75 4.34 4.01 3cx5A1 ARG 447 HB2 -0.05 0.03 0.01 -0.04 1.90 1.84 3cx5A1 ARG 447 HB3 -0.08 0.04 -0.14 -0.04 1.80 1.57 3cx5A1 ARG 447 HG2 -0.05 -0.04 -0.03 -0.04 1.67 1.52 3cx5A1 ARG 447 HG3 -0.05 -0.03 -0.00 -0.04 1.67 1.54 3cx5A1 ARG 447 HD2 -0.09 0.02 -0.01 -0.04 3.22 3.10 3cx5A1 ARG 447 HD3 -0.07 0.03 0.01 -0.04 3.22 3.15 3cx5A1 ILE 448 H -0.13 0.35 -0.28 -0.55 8.25 7.64 3cx5A1 ILE 448 HA -0.13 0.06 0.49 -0.75 4.18 3.85 3cx5A1 ILE 448 HB -0.24 0.11 0.06 -0.04 1.89 1.78 3cx5A1 ILE 448 HG12 -0.09 -0.08 -0.11 -0.04 1.49 1.16 3cx5A1 ILE 448 HG13 -0.09 0.11 -0.18 -0.04 1.21 1.02 3cx5A1 ILE 448 HG23 -0.13 -0.01 -0.15 -0.04 0.93 0.61 3cx5A1 ILE 448 HD13 -0.04 -0.02 -0.16 -0.04 0.88 0.61 3cx5A1 ARG 449 H -0.31 0.62 0.02 -0.55 8.46 8.23 3cx5A1 ARG 449 HA -0.21 0.09 0.28 -0.75 4.34 3.75 3cx5A1 ARG 449 HB2 -0.58 -0.04 0.02 -0.04 1.90 1.26 3cx5A1 ARG 449 HB3 -0.20 -0.05 0.06 -0.04 1.80 1.57 3cx5A1 ARG 449 HG2 0.07 -0.06 -0.10 -0.04 1.67 1.54 3cx5A1 ARG 449 HG3 -0.05 0.03 -0.34 -0.04 1.67 1.27 3cx5A1 ARG 449 HD2 -0.07 0.07 0.03 -0.04 3.22 3.21 3cx5A1 ARG 449 HD3 0.08 -0.13 -0.06 -0.04 3.22 3.07 3cx5A1 SER 450 H -0.12 0.47 -0.31 -0.55 8.46 7.96 3cx5A1 SER 450 HA -0.10 0.03 0.39 -0.75 4.49 4.05 3cx5A1 SER 450 HB2 -0.08 0.07 0.05 -0.04 3.95 3.95 3cx5A1 SER 450 HB3 -0.08 -0.05 0.01 -0.04 3.93 3.77 3cx5A1 ASP 451 H -0.13 0.33 -0.51 -0.55 8.40 7.54 3cx5A1 ASP 451 HA -0.14 0.12 0.53 -0.75 4.63 4.39 3cx5A1 ASP 451 HB2 -0.13 0.18 0.13 -0.04 2.71 2.84 3cx5A1 ASP 451 HB3 -0.19 -0.07 0.06 -0.04 2.70 2.46 3cx5A1 MET 452 H -0.18 0.40 -0.60 -0.55 8.47 7.55 3cx5A1 MET 452 HA -0.14 0.07 0.52 -0.75 4.52 4.22 3cx5A1 MET 452 HB2 -0.17 0.07 0.12 -0.04 2.15 2.13 3cx5A1 MET 452 HB3 -0.13 0.04 0.27 -0.04 2.03 2.17 3cx5A1 MET 452 HG2 -0.10 0.00 0.03 -0.04 2.63 2.53 3cx5A1 MET 452 HG3 -0.02 0.23 0.07 -0.04 2.56 2.80 3cx5A1 MET 452 HE3 0.22 0.03 0.03 -0.04 2.10 2.33 3cx5A1 SER 453 H -0.36 0.36 -0.45 -0.55 8.46 7.46 3cx5A1 SER 453 HA -1.68 0.08 0.54 -0.75 4.49 2.68 3cx5A1 SER 453 HB2 -1.03 -0.02 0.13 -0.04 3.95 2.99 3cx5A1 SER 453 HB3 -1.09 -0.03 -0.10 -0.04 3.93 2.67 3cx5A1 MET 454 H -0.52 0.22 0.15 -0.55 8.47 7.78 3cx5A1 MET 454 HA -0.07 0.16 0.83 -0.75 4.52 4.69 3cx5A1 MET 454 HB2 0.33 -0.02 -0.02 -0.04 2.15 2.41 3cx5A1 MET 454 HB3 0.12 0.04 0.04 -0.04 2.03 2.19 3cx5A1 MET 454 HG2 0.01 0.00 -0.02 -0.04 2.63 2.58 3cx5A1 MET 454 HG3 -0.06 0.01 -0.35 -0.04 2.56 2.11 3cx5A1 MET 454 HE3 0.11 0.00 -0.03 -0.04 2.10 2.14 3cx5A1 MET 455 H 0.05 0.09 0.12 -0.55 8.47 8.18 3cx5A1 MET 455 HA 0.07 0.08 0.49 -0.75 4.52 4.41 3cx5A1 MET 455 HB2 0.07 -0.03 0.07 -0.04 2.15 2.22 3cx5A1 MET 455 HB3 0.07 0.03 0.03 -0.04 2.03 2.12 3cx5A1 MET 455 HG2 0.02 -0.01 0.06 -0.04 2.63 2.65 3cx5A1 MET 455 HG3 0.03 -0.01 0.02 -0.04 2.56 2.55 3cx5A1 MET 455 HE3 0.02 -0.00 -0.00 -0.04 2.10 2.07 3cx5A1 ARG 456 H 0.10 0.23 0.23 -0.55 8.46 8.47 3cx5A1 ARG 456 HA 0.16 0.14 0.76 -0.75 4.34 4.64 3cx5A1 ARG 456 HB2 0.10 -0.01 -0.01 -0.04 1.90 1.94 3cx5A1 ARG 456 HB3 0.11 0.02 0.04 -0.04 1.80 1.94 3cx5A1 ARG 456 HG2 0.27 0.10 -0.50 -0.04 1.67 1.50 3cx5A1 ARG 456 HG3 0.21 0.01 -0.05 -0.04 1.67 1.79 3cx5A1 ARG 456 HD2 0.10 -0.00 -0.07 -0.04 3.22 3.21 3cx5A1 ARG 456 HD3 0.07 -0.02 -0.02 -0.04 3.22 3.21 3cx5A1 TRP 457 H 0.28 0.14 0.03 -0.55 7.97 7.88 3cx5A1 TRP 457 HA 0.02 0.17 0.43 -0.75 4.62 4.48 3cx5A1 TRP 457 HB2 0.02 0.01 0.03 -0.04 3.23 3.25 3cx5A1 TRP 457 HB3 0.01 0.02 0.09 -0.04 3.23 3.31 3cx5A1 TRP 457 HD1 0.01 0.00 0.02 -0.04 7.22 7.21 3cx5A1 TRP 457 HE1 0.00 -0.00 0.01 -0.04 10.20 10.17 3cx5A1 TRP 457 HE3 0.01 0.00 -0.03 -0.04 7.59 7.54 3cx5A1 TRP 457 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.40 3cx5A1 TRP 457 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.08 3cx5A1 TRP 457 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15