============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. PHE 3 1.000 44.729 42.046 70.421 -99.200 -91.000 TRP 12 1.040 56.102 27.087 72.627 -99.200 -91.000 TRP6 12 1.020 55.318 29.066 73.668 -99.200 -91.000 TYR 16 0.840 52.153 19.037 71.223 -99.200 -91.000 PHE 19 1.000 52.875 17.040 76.533 -99.200 -91.000 HIS 23 0.900 58.574 21.702 70.368 -99.200 -91.000 PHE 24 1.000 55.362 20.812 74.949 -99.200 -91.000 PHE 27 1.000 58.899 25.813 67.414 -99.200 -91.000 PHE 41 1.000 55.469 40.443 62.108 -99.200 -91.000 HIS 43 0.900 47.847 40.176 66.252 -99.200 -91.000 PHE 48 1.000 44.733 26.339 74.147 -99.200 -91.000 TYR 50 0.840 42.579 17.183 74.078 -99.200 -91.000 TYR 62 0.840 41.033 22.489 83.679 -99.200 -91.000 TYR 69 0.840 55.953 25.199 78.440 -99.200 -91.000 TRP 76 1.040 58.587 35.467 77.695 -99.200 -91.000 TRP6 76 1.020 58.452 33.352 76.654 -99.200 -91.000 TYR 80 0.840 60.284 42.371 74.520 -99.200 -91.000 HIS 89 0.900 45.536 23.182 65.373 -99.200 -91.000 HIS 90 0.900 44.126 19.366 66.190 -99.200 -91.000 PHE 97 1.000 31.347 20.533 66.727 -99.200 -91.000 PHE 106 1.000 35.242 24.378 72.746 -99.200 -91.000 TRP 110 1.040 37.674 27.992 75.086 -99.200 -91.000 TRP6 110 1.020 39.524 29.471 74.932 -99.200 -91.000 PHE 112 1.000 42.264 26.569 84.860 -99.200 -91.000 TYR 117 0.840 45.798 33.301 81.199 -99.200 -91.000 HIS 123 0.900 49.345 43.943 77.390 -99.200 -91.000 PHE 126 1.000 40.354 34.010 77.121 -99.200 -91.000 TRP 140 1.040 31.373 26.693 65.304 -99.200 -91.000 TRP6 140 1.020 32.488 26.664 67.411 -99.200 -91.000 TRP 159 1.040 37.865 43.002 72.537 -99.200 -91.000 TRP6 159 1.020 36.332 43.609 70.838 -99.200 -91.000 TYR 161 0.840 40.204 37.947 67.929 -99.200 -91.000 TYR 167 0.840 39.679 22.081 57.840 -99.200 -91.000 TYR 183 0.840 33.084 44.395 74.901 -99.200 -91.000 TYR 186 0.840 31.182 37.498 63.991 -99.200 -91.000 PHE 188 1.000 38.831 36.425 56.470 -99.200 -91.000 HIS 189 0.900 41.922 29.743 60.138 -99.200 -91.000 PHE 190 1.000 42.266 34.705 50.688 -99.200 -91.000 TYR 191 0.840 46.326 28.781 55.007 -99.200 -91.000 PHE 194 1.000 45.034 23.188 49.335 -99.200 -91.000 PHE 195 1.000 45.135 21.988 44.342 -99.200 -91.000 PHE 196 1.000 51.465 31.051 45.052 -99.200 -91.000 HIS 198 0.900 48.060 25.095 51.822 -99.200 -91.000 HIS 202 0.900 56.673 16.553 51.571 -99.200 -91.000 TRP 203 1.040 49.570 19.778 54.671 -99.200 -91.000 TRP6 203 1.020 51.618 20.969 54.694 -99.200 -91.000 TYR 210 0.840 48.529 20.583 39.762 -99.200 -91.000 TYR 216 0.840 49.480 35.918 43.223 -99.200 -91.000 TYR 220 0.840 45.720 26.358 40.244 -99.200 -91.000 PHE 226 1.000 46.615 15.541 39.094 -99.200 -91.000 TYR 233 0.840 43.721 13.055 43.534 -99.200 -91.000 PHE 235 1.000 38.952 16.975 43.745 -99.200 -91.000 PHE 259 1.000 29.426 37.593 59.214 -99.200 -91.000 TYR 268 0.840 42.949 37.889 63.967 -99.200 -91.000 PHE 272 1.000 47.953 36.766 56.350 -99.200 -91.000 TRP 286 1.040 48.759 34.379 47.889 -99.200 -91.000 TRP6 286 1.020 48.445 34.463 50.238 -99.200 -91.000 HIS 287 0.900 53.103 35.752 52.338 -99.200 -91.000 TYR 290 0.840 44.820 37.674 52.268 -99.200 -91.000 TYR 297 0.840 38.019 45.049 50.513 -99.200 -91.000 TRP 304 1.040 50.738 28.226 59.297 -99.200 -91.000 TRP6 304 1.020 50.062 27.728 61.514 -99.200 -91.000 TYR 306 0.840 59.227 33.477 65.180 -99.200 -91.000 PHE 311 1.000 52.062 27.046 54.654 -99.200 -91.000 TYR 314 0.840 61.354 36.733 61.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cecA1 VAL 2 HA -0.12 0.08 0.21 -0.75 4.13 3.56 1cecA1 VAL 2 HB -0.13 -0.05 0.04 -0.04 2.12 1.94 1cecA1 VAL 2 HG13 -0.32 0.01 -0.20 -0.04 0.97 0.43 1cecA1 VAL 2 HG23 -0.47 -0.02 -0.16 -0.04 0.95 0.26 1cecA1 SER 3 H -0.15 0.25 0.19 -0.55 8.46 8.20 1cecA1 SER 3 HA 0.04 0.18 0.71 -0.75 4.49 4.67 1cecA1 SER 3 HB2 0.03 -0.12 0.08 -0.04 3.95 3.90 1cecA1 SER 3 HB3 0.01 0.09 0.03 -0.04 3.93 4.01 1cecA1 PHE 4 H 0.17 0.20 -0.02 -0.55 8.34 8.13 1cecA1 PHE 4 HA -0.40 0.17 0.60 -0.75 4.62 4.23 1cecA1 PHE 4 HB2 -0.21 0.03 0.00 -0.04 3.15 2.93 1cecA1 PHE 4 HB3 -0.48 -0.05 -0.05 -0.04 3.06 2.44 1cecA1 PHE 4 HD2 -0.32 -0.05 -0.30 -0.04 7.28 6.57 1cecA1 PHE 4 HE2 -0.09 0.07 -0.33 -0.04 7.38 6.98 1cecA1 PHE 4 HZ -0.04 0.04 -0.40 -0.04 7.32 6.87 1cecA1 LYS 5 H 0.17 0.13 -0.24 -0.55 8.42 7.92 1cecA1 LYS 5 HA 0.24 0.11 0.81 -0.75 4.32 4.72 1cecA1 LYS 5 HB2 0.10 -0.06 -0.02 -0.04 1.87 1.84 1cecA1 LYS 5 HB3 0.12 0.11 -0.03 -0.04 1.79 1.94 1cecA1 LYS 5 HG2 0.07 0.04 -0.08 -0.04 1.46 1.44 1cecA1 LYS 5 HG3 0.10 0.04 -0.10 -0.04 1.46 1.46 1cecA1 LYS 5 HD2 0.13 -0.04 -0.08 -0.04 1.69 1.65 1cecA1 LYS 5 HD3 0.07 -0.02 -0.11 -0.04 1.68 1.57 1cecA1 LYS 5 HE2 0.05 0.01 -0.15 -0.04 2.99 2.85 1cecA1 LYS 5 HE3 0.07 0.04 -0.45 -0.04 2.99 2.60 1cecA1 ALA 6 H 0.27 0.06 0.02 -0.55 8.40 8.20 1cecA1 ALA 6 HA 0.26 0.23 0.97 -0.75 4.34 5.05 1cecA1 ALA 6 HB3 0.11 0.05 0.09 -0.04 1.41 1.62 1cecA1 GLY 7 H 0.26 0.74 0.19 -0.55 8.43 9.08 1cecA1 GLY 7 HA2 -0.12 0.23 1.03 -0.51 4.01 4.64 1cecA1 GLY 7 HA3 -0.85 -0.06 0.16 -0.51 4.01 2.74 1cecA1 ILE 8 H -0.30 0.43 0.32 -0.55 8.25 8.14 1cecA1 ILE 8 HA -0.17 0.15 0.80 -0.75 4.18 4.20 1cecA1 ILE 8 HB -0.98 0.10 -0.21 -0.04 1.89 0.77 1cecA1 ILE 8 HG12 -0.18 -0.01 -0.03 -0.04 1.49 1.23 1cecA1 ILE 8 HG13 -0.18 0.06 0.05 -0.04 1.21 1.09 1cecA1 ILE 8 HG23 -0.56 0.01 -0.03 -0.04 0.93 0.31 1cecA1 ILE 8 HD13 -0.17 0.00 -0.07 -0.04 0.88 0.60 1cecA1 ASN 9 H -0.10 0.56 0.26 -0.55 8.53 8.71 1cecA1 ASN 9 HA 0.04 0.19 0.88 -0.75 4.76 5.12 1cecA1 ASN 9 HB2 -0.09 0.04 0.25 -0.04 2.88 3.04 1cecA1 ASN 9 HB3 -0.11 -0.17 0.00 -0.04 2.79 2.47 1cecA1 ASN 9 HD21 0.21 0.57 -0.01 -0.04 7.03 7.75 1cecA1 ASN 9 HD22 0.13 0.16 -0.59 -0.04 7.74 7.40 1cecA1 LEU 10 H 0.07 0.50 0.20 -0.55 8.37 8.59 1cecA1 LEU 10 HA 0.02 0.13 0.90 -0.75 4.35 4.65 1cecA1 LEU 10 HB2 0.27 -0.02 0.27 -0.04 1.64 2.11 1cecA1 LEU 10 HB3 0.17 -0.03 0.14 -0.04 1.64 1.88 1cecA1 LEU 10 HG -0.00 0.09 -0.11 -0.04 1.64 1.57 1cecA1 LEU 10 HD13 0.13 -0.00 -0.08 -0.04 0.93 0.94 1cecA1 LEU 10 HD23 -0.31 0.02 -0.14 -0.04 0.89 0.42 1cecA1 GLY 11 H -0.36 0.09 -0.21 -0.55 8.43 7.41 1cecA1 GLY 11 HA2 0.10 0.06 0.60 -0.51 4.01 4.26 1cecA1 GLY 11 HA3 -0.42 0.04 0.26 -0.51 4.01 3.38 1cecA1 GLY 12 H 0.10 0.21 0.09 -0.55 8.43 8.28 1cecA1 GLY 12 HA2 0.01 0.14 0.21 -0.51 4.01 3.86 1cecA1 GLY 12 HA3 -0.04 0.08 0.47 -0.51 4.01 4.01 1cecA1 TRP 13 H 0.39 0.18 -0.35 -0.55 7.97 7.64 1cecA1 TRP 13 HA -0.07 0.12 0.64 -0.75 4.62 4.56 1cecA1 TRP 13 HB2 0.41 0.06 -0.04 -0.04 3.23 3.62 1cecA1 TRP 13 HB3 0.15 -0.00 0.19 -0.04 3.23 3.53 1cecA1 TRP 13 HD1 -0.14 -0.06 -0.02 -0.04 7.22 6.96 1cecA1 TRP 13 HE1 -0.09 0.63 0.20 -0.04 10.20 10.90 1cecA1 TRP 13 HE3 0.11 0.03 0.02 -0.04 7.59 7.71 1cecA1 TRP 13 HZ2 0.35 0.06 0.06 -0.04 7.44 7.87 1cecA1 TRP 13 HZ3 0.10 0.00 -0.04 -0.04 7.13 7.15 1cecA1 TRP 13 HH2 0.03 0.06 0.02 -0.04 7.19 7.27 1cecA1 ILE 14 H 0.05 0.29 0.11 -0.55 8.25 8.15 1cecA1 ILE 14 HA -0.27 0.20 0.88 -0.75 4.18 4.24 1cecA1 ILE 14 HB -0.49 -0.06 0.24 -0.04 1.89 1.54 1cecA1 ILE 14 HG12 -0.66 0.00 0.05 -0.04 1.49 0.83 1cecA1 ILE 14 HG13 -0.11 0.17 0.03 -0.04 1.21 1.25 1cecA1 ILE 14 HG23 -1.52 0.01 -0.05 -0.04 0.93 -0.67 1cecA1 ILE 14 HD13 -0.42 -0.00 -0.08 -0.04 0.88 0.33 1cecA1 SER 15 H 0.26 0.25 -0.39 -0.55 8.46 8.03 1cecA1 SER 15 HA 0.19 0.03 0.57 -0.75 4.49 4.52 1cecA1 SER 15 HB2 0.10 0.12 -0.70 -0.04 3.95 3.43 1cecA1 SER 15 HB3 0.07 -0.01 -0.12 -0.04 3.93 3.83 1cecA1 GLN 16 H -0.12 0.15 0.04 -0.55 8.47 7.98 1cecA1 GLN 16 HA -0.17 0.09 0.25 -0.75 4.36 3.77 1cecA1 GLN 16 HB2 -0.02 0.02 -0.12 -0.04 2.15 1.99 1cecA1 GLN 16 HB3 -0.06 0.04 0.13 -0.04 2.02 2.09 1cecA1 GLN 16 HG2 0.03 0.05 -0.01 -0.04 2.40 2.42 1cecA1 GLN 16 HG3 -0.24 -0.11 -0.18 -0.04 2.39 1.82 1cecA1 GLN 16 HE21 -0.18 0.03 -0.06 -0.04 6.97 6.72 1cecA1 GLN 16 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.59 1cecA1 TYR 17 H -0.56 -0.06 -0.51 -0.55 8.29 6.60 1cecA1 TYR 17 HA -0.16 0.19 0.49 -0.75 4.56 4.33 1cecA1 TYR 17 HB2 -0.12 0.03 -0.08 -0.04 3.06 2.84 1cecA1 TYR 17 HB3 0.23 0.32 -0.15 -0.04 2.98 3.33 1cecA1 TYR 17 HD2 0.06 -0.05 -0.69 -0.04 7.15 6.44 1cecA1 TYR 17 HE2 0.16 0.04 -0.17 -0.04 6.85 6.85 1cecA1 GLN 18 H -0.23 0.15 0.14 -0.55 8.47 7.98 1cecA1 GLN 18 HA -0.09 0.08 0.41 -0.75 4.36 4.00 1cecA1 GLN 18 HB2 -0.12 -0.02 0.06 -0.04 2.15 2.03 1cecA1 GLN 18 HB3 -0.09 0.02 0.08 -0.04 2.02 2.00 1cecA1 GLN 18 HG2 -0.14 0.01 0.08 -0.04 2.40 2.32 1cecA1 GLN 18 HG3 -0.17 0.06 0.15 -0.04 2.39 2.38 1cecA1 GLN 18 HE21 -0.97 0.04 0.11 -0.04 6.97 6.12 1cecA1 GLN 18 HE22 -0.30 0.00 0.10 -0.04 7.69 7.45 1cecA1 VAL 19 H -0.14 0.14 0.02 -0.55 8.24 7.72 1cecA1 VAL 19 HA 0.08 0.22 0.82 -0.75 4.13 4.50 1cecA1 VAL 19 HB -0.07 -0.06 -0.02 -0.04 2.12 1.93 1cecA1 VAL 19 HG13 0.02 0.02 -0.17 -0.04 0.97 0.80 1cecA1 VAL 19 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.74 1cecA1 PHE 20 H 0.26 0.20 0.02 -0.55 8.34 8.28 1cecA1 PHE 20 HA -0.25 0.10 0.48 -0.75 4.62 4.20 1cecA1 PHE 20 HB2 0.22 0.02 0.07 -0.04 3.15 3.43 1cecA1 PHE 20 HB3 0.06 0.00 0.20 -0.04 3.06 3.29 1cecA1 PHE 20 HD2 0.15 -0.03 -0.17 -0.04 7.28 7.19 1cecA1 PHE 20 HE2 0.08 -0.02 -0.22 -0.04 7.38 7.17 1cecA1 PHE 20 HZ -0.01 0.04 -0.05 -0.04 7.32 7.25 1cecA1 SER 21 H -0.77 0.40 0.22 -0.55 8.46 7.75 1cecA1 SER 21 HA 0.00 0.22 0.90 -0.75 4.49 4.86 1cecA1 SER 21 HB2 -0.04 0.00 0.07 -0.04 3.95 3.94 1cecA1 SER 21 HB3 -0.07 0.07 -0.23 -0.04 3.93 3.66 1cecA1 LYS 22 H 0.06 0.24 0.13 -0.55 8.42 8.30 1cecA1 LYS 22 HA 0.23 0.11 0.36 -0.75 4.32 4.27 1cecA1 LYS 22 HB2 0.19 0.04 0.10 -0.04 1.87 2.16 1cecA1 LYS 22 HB3 0.11 -0.01 0.10 -0.04 1.79 1.95 1cecA1 LYS 22 HG2 0.17 0.02 -0.19 -0.04 1.46 1.42 1cecA1 LYS 22 HG3 0.25 0.04 0.02 -0.04 1.46 1.72 1cecA1 LYS 22 HD2 0.12 0.00 -0.01 -0.04 1.69 1.77 1cecA1 LYS 22 HD3 0.10 -0.01 -0.04 -0.04 1.68 1.69 1cecA1 LYS 22 HE2 0.08 0.02 -0.02 -0.04 2.99 3.02 1cecA1 LYS 22 HE3 0.11 0.01 -0.05 -0.04 2.99 3.02 1cecA1 GLU 23 H 0.01 0.05 -0.22 -0.55 8.60 7.89 1cecA1 GLU 23 HA 0.07 0.14 0.37 -0.75 4.29 4.11 1cecA1 GLU 23 HB2 0.04 0.05 0.06 -0.04 2.09 2.20 1cecA1 GLU 23 HB3 0.01 -0.09 0.06 -0.04 1.99 1.93 1cecA1 GLU 23 HG2 0.03 0.02 -0.04 -0.04 2.34 2.30 1cecA1 GLU 23 HG3 0.04 0.01 -0.25 -0.04 2.34 2.10 1cecA1 HIS 24 H -0.05 0.07 -0.23 -0.55 8.41 7.66 1cecA1 HIS 24 HA -0.00 0.07 0.44 -0.75 4.63 4.38 1cecA1 HIS 24 HB2 -0.20 -0.06 0.16 -0.04 3.26 3.13 1cecA1 HIS 24 HB3 -0.57 0.13 0.30 -0.04 3.20 3.01 1cecA1 HIS 24 HD2 -0.48 -0.04 0.08 -0.04 6.97 6.49 1cecA1 HIS 24 HE1 -1.21 0.04 0.10 -0.04 7.75 6.63 1cecA1 PHE 25 H -0.44 0.44 0.07 -0.55 8.34 7.86 1cecA1 PHE 25 HA -0.26 0.04 0.35 -0.75 4.62 4.00 1cecA1 PHE 25 HB2 -0.26 -0.01 0.10 -0.04 3.15 2.94 1cecA1 PHE 25 HB3 -1.58 0.03 0.03 -0.04 3.06 1.49 1cecA1 PHE 25 HD2 -0.43 0.02 -0.10 -0.04 7.28 6.73 1cecA1 PHE 25 HE2 -1.50 0.02 -0.05 -0.04 7.38 5.81 1cecA1 PHE 25 HZ -2.01 -0.06 -0.03 -0.04 7.32 5.18 1cecA1 ASP 26 H 0.18 0.40 -0.43 -0.55 8.40 8.01 1cecA1 ASP 26 HA 0.48 0.13 0.72 -0.75 4.63 5.21 1cecA1 ASP 26 HB2 0.19 0.07 0.12 -0.04 2.71 3.04 1cecA1 ASP 26 HB3 0.20 -0.05 0.05 -0.04 2.70 2.85 1cecA1 THR 27 H 0.11 0.33 -0.09 -0.55 8.28 8.08 1cecA1 THR 27 HA 0.04 0.22 1.00 -0.75 4.39 4.89 1cecA1 THR 27 HB 0.04 -0.07 0.03 -0.04 4.32 4.28 1cecA1 THR 27 HG23 0.06 0.00 -0.04 -0.04 1.22 1.20 1cecA1 PHE 28 H 0.10 0.66 0.17 -0.55 8.34 8.73 1cecA1 PHE 28 HA -0.08 -0.02 0.37 -0.75 4.62 4.13 1cecA1 PHE 28 HB2 -0.31 0.01 0.14 -0.04 3.15 2.95 1cecA1 PHE 28 HB3 -0.26 -0.04 0.08 -0.04 3.06 2.80 1cecA1 PHE 28 HD2 0.08 -0.07 -0.09 -0.04 7.28 7.16 1cecA1 PHE 28 HE2 0.06 0.03 -0.16 -0.04 7.38 7.26 1cecA1 PHE 28 HZ -0.00 0.07 -0.10 -0.04 7.32 7.24 1cecA1 ILE 29 H -0.56 0.23 -0.14 -0.55 8.25 7.23 1cecA1 ILE 29 HA -0.54 0.16 0.95 -0.75 4.18 3.99 1cecA1 ILE 29 HB -2.62 0.00 0.05 -0.04 1.89 -0.71 1cecA1 ILE 29 HG12 -0.58 -0.09 -0.24 -0.04 1.49 0.54 1cecA1 ILE 29 HG13 -0.50 -0.00 -0.05 -0.04 1.21 0.62 1cecA1 ILE 29 HG23 -0.57 -0.01 -0.15 -0.04 0.93 0.16 1cecA1 ILE 29 HD13 -0.41 0.08 -0.07 -0.04 0.88 0.44 1cecA1 THR 30 H -0.47 0.15 0.17 -0.55 8.28 7.58 1cecA1 THR 30 HA -0.54 0.29 0.80 -0.75 4.39 4.18 1cecA1 THR 30 HB -0.32 -0.04 0.15 -0.04 4.32 4.08 1cecA1 THR 30 HG23 -0.14 0.10 -0.18 -0.04 1.22 0.96 1cecA1 GLU 31 H -1.12 0.25 0.14 -0.55 8.60 7.33 1cecA1 GLU 31 HA -1.46 0.09 0.30 -0.75 4.29 2.46 1cecA1 GLU 31 HB2 -1.23 0.05 0.14 -0.04 2.09 1.00 1cecA1 GLU 31 HB3 -0.47 0.01 0.06 -0.04 1.99 1.55 1cecA1 GLU 31 HG2 -0.15 -0.03 0.01 -0.04 2.34 2.13 1cecA1 GLU 31 HG3 -0.32 0.04 0.06 -0.04 2.34 2.08 1cecA1 LYS 32 H -0.43 0.06 -0.38 -0.55 8.42 7.12 1cecA1 LYS 32 HA -0.27 0.12 0.39 -0.75 4.32 3.81 1cecA1 LYS 32 HB2 -0.20 -0.01 0.06 -0.04 1.87 1.68 1cecA1 LYS 32 HB3 -0.23 0.02 0.01 -0.04 1.79 1.56 1cecA1 LYS 32 HG2 -0.13 0.02 -0.01 -0.04 1.46 1.30 1cecA1 LYS 32 HG3 -0.17 0.04 -0.05 -0.04 1.46 1.24 1cecA1 LYS 32 HD2 -0.18 -0.02 0.11 -0.04 1.69 1.56 1cecA1 LYS 32 HD3 -0.12 -0.01 0.01 -0.04 1.68 1.52 1cecA1 LYS 32 HE2 -0.09 0.01 -0.00 -0.04 2.99 2.86 1cecA1 LYS 32 HE3 -0.11 0.03 0.01 -0.04 2.99 2.87 1cecA1 ASP 33 H -0.43 0.37 -0.18 -0.55 8.40 7.62 1cecA1 ASP 33 HA -0.29 0.09 0.43 -0.75 4.63 4.11 1cecA1 ASP 33 HB2 -0.46 0.10 0.20 -0.04 2.71 2.51 1cecA1 ASP 33 HB3 -0.54 0.02 0.02 -0.04 2.70 2.16 1cecA1 ILE 34 H -0.44 0.24 -0.09 -0.55 8.25 7.41 1cecA1 ILE 34 HA -0.30 0.05 0.32 -0.75 4.18 3.50 1cecA1 ILE 34 HB -0.17 0.06 0.05 -0.04 1.89 1.78 1cecA1 ILE 34 HG12 -0.10 -0.05 -0.06 -0.04 1.49 1.24 1cecA1 ILE 34 HG13 0.37 0.02 -0.08 -0.04 1.21 1.48 1cecA1 ILE 34 HG23 0.07 0.02 -0.30 -0.04 0.93 0.68 1cecA1 ILE 34 HD13 -0.06 0.00 -0.10 -0.04 0.88 0.68 1cecA1 GLU 35 H -0.47 0.44 -0.31 -0.55 8.60 7.71 1cecA1 GLU 35 HA -1.20 0.09 0.41 -0.75 4.29 2.84 1cecA1 GLU 35 HB2 -0.53 0.05 0.10 -0.04 2.09 1.67 1cecA1 GLU 35 HB3 -0.35 0.12 0.15 -0.04 1.99 1.86 1cecA1 GLU 35 HG2 -0.30 -0.00 -0.09 -0.04 2.34 1.91 1cecA1 GLU 35 HG3 -0.51 0.02 0.02 -0.04 2.34 1.84 1cecA1 THR 36 H -0.32 0.47 -0.14 -0.55 8.28 7.73 1cecA1 THR 36 HA -0.15 0.00 0.40 -0.75 4.39 3.89 1cecA1 THR 36 HB -0.32 0.11 0.22 -0.04 4.32 4.28 1cecA1 THR 36 HG23 -0.27 -0.02 -0.10 -0.04 1.22 0.79 1cecA1 ILE 37 H -0.34 0.60 -0.12 -0.55 8.25 7.83 1cecA1 ILE 37 HA -0.02 -0.02 0.42 -0.75 4.18 3.81 1cecA1 ILE 37 HB -0.30 0.07 0.12 -0.04 1.89 1.74 1cecA1 ILE 37 HG12 -0.65 -0.05 -0.03 -0.04 1.49 0.72 1cecA1 ILE 37 HG13 -0.73 0.08 0.02 -0.04 1.21 0.55 1cecA1 ILE 37 HG23 -0.21 0.01 -0.19 -0.04 0.93 0.50 1cecA1 ILE 37 HD13 -0.91 -0.04 -0.16 -0.04 0.88 -0.27 1cecA1 ALA 38 H -0.19 0.60 -0.15 -0.55 8.40 8.11 1cecA1 ALA 38 HA 0.03 0.17 0.35 -0.75 4.34 4.13 1cecA1 ALA 38 HB3 -0.11 0.02 0.14 -0.04 1.41 1.42 1cecA1 GLU 39 H -0.11 0.64 -0.11 -0.55 8.60 8.48 1cecA1 GLU 39 HA -0.01 0.01 0.39 -0.75 4.29 3.93 1cecA1 GLU 39 HB2 -0.04 -0.10 0.10 -0.04 2.09 2.01 1cecA1 GLU 39 HB3 -0.08 0.16 0.20 -0.04 1.99 2.22 1cecA1 GLU 39 HG2 0.01 0.00 -0.41 -0.04 2.34 1.90 1cecA1 GLU 39 HG3 -0.01 -0.12 -0.03 -0.04 2.34 2.15 1cecA1 ALA 40 H 0.06 0.42 -0.27 -0.55 8.40 8.07 1cecA1 ALA 40 HA 0.04 -0.05 0.44 -0.75 4.34 4.02 1cecA1 ALA 40 HB3 0.30 -0.01 0.11 -0.04 1.41 1.76 1cecA1 GLY 41 H 0.03 0.45 -0.47 -0.55 8.43 7.89 1cecA1 GLY 41 HA2 -0.03 0.03 0.31 -0.51 4.01 3.81 1cecA1 GLY 41 HA3 -0.12 0.08 0.82 -0.51 4.01 4.28 1cecA1 PHE 42 H 0.13 0.16 -0.03 -0.55 8.34 8.05 1cecA1 PHE 42 HA 0.03 0.17 0.63 -0.75 4.62 4.69 1cecA1 PHE 42 HB2 -0.04 -0.03 -0.01 -0.04 3.15 3.02 1cecA1 PHE 42 HB3 -0.05 -0.02 0.17 -0.04 3.06 3.13 1cecA1 PHE 42 HD2 0.01 0.15 -0.15 -0.04 7.28 7.25 1cecA1 PHE 42 HE2 0.14 -0.03 -0.15 -0.04 7.38 7.30 1cecA1 PHE 42 HZ 0.09 -0.11 -0.08 -0.04 7.32 7.17 1cecA1 ASP 43 H 0.20 0.45 0.34 -0.55 8.40 8.85 1cecA1 ASP 43 HA 0.07 0.33 1.03 -0.75 4.63 5.30 1cecA1 ASP 43 HB2 0.01 -0.02 0.22 -0.04 2.71 2.88 1cecA1 ASP 43 HB3 0.06 0.12 0.08 -0.04 2.70 2.91 1cecA1 HIS 44 H 0.08 0.27 0.10 -0.55 8.41 8.31 1cecA1 HIS 44 HA -0.04 0.16 0.57 -0.75 4.63 4.57 1cecA1 HIS 44 HB2 -0.13 0.00 -0.14 -0.04 3.26 2.95 1cecA1 HIS 44 HB3 -0.32 0.29 -0.21 -0.04 3.20 2.91 1cecA1 HIS 44 HD2 0.24 0.06 -0.51 -0.04 6.97 6.71 1cecA1 HIS 44 HE1 0.37 0.10 -0.64 -0.04 7.75 7.54 1cecA1 VAL 45 H 0.13 0.59 0.22 -0.55 8.24 8.63 1cecA1 VAL 45 HA -0.15 0.22 0.98 -0.75 4.13 4.43 1cecA1 VAL 45 HB -0.03 -0.01 0.03 -0.04 2.12 2.07 1cecA1 VAL 45 HG13 -0.14 -0.00 -0.18 -0.04 0.97 0.61 1cecA1 VAL 45 HG23 0.10 0.01 -0.10 -0.04 0.95 0.92 1cecA1 ARG 46 H 0.05 0.49 0.29 -0.55 8.46 8.74 1cecA1 ARG 46 HA 0.24 0.17 0.84 -0.75 4.34 4.83 1cecA1 ARG 46 HB2 0.33 0.04 -0.13 -0.04 1.90 2.10 1cecA1 ARG 46 HB3 0.20 -0.08 0.02 -0.04 1.80 1.90 1cecA1 ARG 46 HG2 0.27 -0.11 -0.29 -0.04 1.67 1.49 1cecA1 ARG 46 HG3 0.27 0.05 -0.14 -0.04 1.67 1.81 1cecA1 ARG 46 HD2 0.48 -0.00 -0.13 -0.04 3.22 3.52 1cecA1 ARG 46 HD3 0.29 0.20 -0.07 -0.04 3.22 3.60 1cecA1 LEU 47 H 0.22 0.86 0.21 -0.55 8.37 9.10 1cecA1 LEU 47 HA 0.23 0.13 0.95 -0.75 4.35 4.91 1cecA1 LEU 47 HB2 0.23 0.02 -0.16 -0.04 1.64 1.70 1cecA1 LEU 47 HB3 0.19 0.02 0.11 -0.04 1.64 1.92 1cecA1 LEU 47 HG 0.14 -0.03 -0.24 -0.04 1.64 1.47 1cecA1 LEU 47 HD13 0.40 0.01 0.01 -0.04 0.93 1.30 1cecA1 LEU 47 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.84 1cecA1 PRO 48 HA 0.22 0.42 0.83 -0.51 4.44 5.40 1cecA1 PRO 48 HB2 0.04 -0.09 -0.10 -0.04 2.28 2.09 1cecA1 PRO 48 HB3 0.19 0.06 -0.04 -0.04 2.02 2.18 1cecA1 PRO 48 HG2 0.18 -0.06 0.04 -0.04 2.03 2.14 1cecA1 PRO 48 HG3 0.33 0.00 -0.06 -0.04 2.03 2.26 1cecA1 PRO 48 HD2 0.21 0.13 0.03 -0.04 3.68 4.02 1cecA1 PRO 48 HD3 0.26 0.15 -0.23 -0.04 3.65 3.78 1cecA1 PHE 49 H -0.02 0.62 0.42 -0.55 8.34 8.81 1cecA1 PHE 49 HA 0.01 0.19 0.58 -0.75 4.62 4.65 1cecA1 PHE 49 HB2 -0.11 0.04 0.06 -0.04 3.15 3.10 1cecA1 PHE 49 HB3 -0.07 0.05 -0.24 -0.04 3.06 2.75 1cecA1 PHE 49 HD2 -0.01 0.09 -0.28 -0.04 7.28 7.04 1cecA1 PHE 49 HE2 -0.10 0.01 -0.28 -0.04 7.38 6.97 1cecA1 PHE 49 HZ -0.76 0.04 -0.14 -0.04 7.32 6.42 1cecA1 ASP 50 H 0.19 0.56 0.37 -0.55 8.40 8.98 1cecA1 ASP 50 HA 0.04 0.02 1.04 -0.75 4.63 4.98 1cecA1 ASP 50 HB2 0.24 0.05 0.16 -0.04 2.71 3.12 1cecA1 ASP 50 HB3 0.08 0.03 0.12 -0.04 2.70 2.89 1cecA1 TYR 51 H 0.23 0.44 0.21 -0.55 8.29 8.62 1cecA1 TYR 51 HA 0.16 0.08 0.21 -0.75 4.56 4.25 1cecA1 TYR 51 HB2 0.06 -0.01 0.07 -0.04 3.06 3.14 1cecA1 TYR 51 HB3 0.04 0.11 0.15 -0.04 2.98 3.24 1cecA1 TYR 51 HD2 0.06 0.12 -0.36 -0.04 7.15 6.93 1cecA1 TYR 51 HE2 0.03 -0.00 -0.07 -0.04 6.85 6.76 1cecA1 PRO 52 HA -0.00 0.49 0.31 -0.51 4.44 4.74 1cecA1 PRO 52 HB2 0.19 0.03 -0.02 -0.04 2.28 2.43 1cecA1 PRO 52 HB3 -0.08 -0.00 0.11 -0.04 2.02 2.00 1cecA1 PRO 52 HG2 -0.26 0.04 0.03 -0.04 2.03 1.80 1cecA1 PRO 52 HG3 -1.18 0.02 0.06 -0.04 2.03 0.89 1cecA1 PRO 52 HD2 -0.02 0.11 -0.21 -0.04 3.68 3.52 1cecA1 PRO 52 HD3 -0.64 0.00 -0.05 -0.04 3.65 2.93 1cecA1 ILE 53 H 0.12 0.33 -0.27 -0.55 8.25 7.88 1cecA1 ILE 53 HA 0.30 0.05 0.47 -0.75 4.18 4.24 1cecA1 ILE 53 HB -0.51 -0.04 0.16 -0.04 1.89 1.47 1cecA1 ILE 53 HG12 -0.08 0.09 0.10 -0.04 1.49 1.57 1cecA1 ILE 53 HG13 -0.03 0.06 -0.25 -0.04 1.21 0.95 1cecA1 ILE 53 HG23 -0.36 -0.00 0.04 -0.04 0.93 0.56 1cecA1 ILE 53 HD13 -0.37 -0.04 -0.02 -0.04 0.88 0.42 1cecA1 ILE 54 H 0.11 0.44 -0.34 -0.55 8.25 7.91 1cecA1 ILE 54 HA -0.00 0.06 0.94 -0.75 4.18 4.43 1cecA1 ILE 54 HB 0.07 0.09 0.05 -0.04 1.89 2.06 1cecA1 ILE 54 HG12 -0.13 -0.02 -0.03 -0.04 1.49 1.28 1cecA1 ILE 54 HG13 -0.12 -0.03 -0.41 -0.04 1.21 0.61 1cecA1 ILE 54 HG23 -0.13 -0.01 -0.11 -0.04 0.93 0.63 1cecA1 ILE 54 HD13 -0.41 0.01 -0.11 -0.04 0.88 0.32 1cecA1 GLU 55 H 0.17 0.50 0.20 -0.55 8.60 8.93 1cecA1 GLU 55 HA 0.08 0.24 0.91 -0.75 4.29 4.77 1cecA1 GLU 55 HB2 0.25 0.05 -0.15 -0.04 2.09 2.20 1cecA1 GLU 55 HB3 0.23 -0.04 -0.01 -0.04 1.99 2.12 1cecA1 GLU 55 HG2 0.11 -0.02 -0.41 -0.04 2.34 1.99 1cecA1 GLU 55 HG3 0.03 0.07 0.06 -0.04 2.34 2.46 1cecA1 SER 56 H 0.03 0.30 0.15 -0.55 8.46 8.39 1cecA1 SER 56 HA 0.08 0.16 0.88 -0.75 4.49 4.85 1cecA1 SER 56 HB2 -0.01 0.11 0.06 -0.04 3.95 4.07 1cecA1 SER 56 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 1cecA1 ASP 57 H 0.09 0.16 0.12 -0.55 8.40 8.23 1cecA1 ASP 57 HA 0.05 0.11 0.36 -0.75 4.63 4.40 1cecA1 ASP 57 HB2 0.06 -0.00 0.08 -0.04 2.71 2.81 1cecA1 ASP 57 HB3 0.04 0.05 0.04 -0.04 2.70 2.79 1cecA1 ASP 58 H 0.01 -0.01 -0.24 -0.55 8.40 7.61 1cecA1 ASP 58 HA -0.01 0.13 0.47 -0.75 4.63 4.47 1cecA1 ASP 58 HB2 -0.01 0.06 0.02 -0.04 2.71 2.73 1cecA1 ASP 58 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 1cecA1 ASN 59 H -0.02 0.05 -0.28 -0.55 8.53 7.74 1cecA1 ASN 59 HA -0.04 0.24 0.95 -0.75 4.76 5.16 1cecA1 ASN 59 HB2 -0.06 0.06 0.06 -0.04 2.88 2.90 1cecA1 ASN 59 HB3 -0.04 0.01 -0.07 -0.04 2.79 2.65 1cecA1 ASN 59 HD21 -0.06 -0.01 0.02 -0.04 7.03 6.94 1cecA1 ASN 59 HD22 -0.07 0.04 0.01 -0.04 7.74 7.69 1cecA1 VAL 60 H -0.04 0.22 -0.14 -0.55 8.24 7.73 1cecA1 VAL 60 HA -0.05 0.07 0.50 -0.75 4.13 3.90 1cecA1 VAL 60 HB -0.03 0.01 0.07 -0.04 2.12 2.13 1cecA1 VAL 60 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.76 1cecA1 VAL 60 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.90 1cecA1 GLY 61 H -0.17 0.13 0.10 -0.55 8.43 7.95 1cecA1 GLY 61 HA2 -0.33 0.00 0.30 -0.51 4.01 3.47 1cecA1 GLY 61 HA3 -0.21 0.19 0.67 -0.51 4.01 4.15 1cecA1 GLU 62 H -0.30 0.32 -0.30 -0.55 8.60 7.77 1cecA1 GLU 62 HA -0.38 0.11 0.71 -0.75 4.29 3.98 1cecA1 GLU 62 HB2 -0.16 0.03 -0.02 -0.04 2.09 1.89 1cecA1 GLU 62 HB3 -0.15 -0.03 0.13 -0.04 1.99 1.90 1cecA1 GLU 62 HG2 -0.13 0.03 0.01 -0.04 2.34 2.21 1cecA1 GLU 62 HG3 -0.09 -0.04 -0.01 -0.04 2.34 2.16 1cecA1 TYR 63 H -0.55 0.18 0.13 -0.55 8.29 7.51 1cecA1 TYR 63 HA -0.21 0.37 0.96 -0.75 4.56 4.93 1cecA1 TYR 63 HB2 -0.77 -0.02 0.07 -0.04 3.06 2.29 1cecA1 TYR 63 HB3 -0.54 0.03 0.06 -0.04 2.98 2.48 1cecA1 TYR 63 HD2 -0.87 0.06 -0.08 -0.04 7.15 6.21 1cecA1 TYR 63 HE2 -0.15 -0.03 -0.06 -0.04 6.85 6.58 1cecA1 LYS 64 H 0.02 0.64 0.30 -0.55 8.42 8.83 1cecA1 LYS 64 HA -0.01 0.06 0.63 -0.75 4.32 4.25 1cecA1 LYS 64 HB2 0.02 0.12 0.18 -0.04 1.87 2.14 1cecA1 LYS 64 HB3 0.03 -0.16 0.03 -0.04 1.79 1.65 1cecA1 LYS 64 HG2 0.01 -0.00 -0.06 -0.04 1.46 1.36 1cecA1 LYS 64 HG3 0.02 0.18 -0.17 -0.04 1.46 1.46 1cecA1 LYS 64 HD2 0.10 0.07 -0.31 -0.04 1.69 1.52 1cecA1 LYS 64 HD3 0.08 -0.08 -0.07 -0.04 1.68 1.57 1cecA1 LYS 64 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.86 1cecA1 LYS 64 HE3 -0.01 -0.05 -0.07 -0.04 2.99 2.81 1cecA1 GLU 65 H -0.00 0.23 0.25 -0.55 8.60 8.53 1cecA1 GLU 65 HA -0.00 0.13 0.38 -0.75 4.29 4.04 1cecA1 GLU 65 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.14 1cecA1 GLU 65 HB3 -0.02 0.04 -0.01 -0.04 1.99 1.96 1cecA1 GLU 65 HG2 0.02 0.07 0.09 -0.04 2.34 2.48 1cecA1 GLU 65 HG3 0.01 0.03 0.05 -0.04 2.34 2.38 1cecA1 ASP 66 H -0.01 0.07 -0.06 -0.55 8.40 7.85 1cecA1 ASP 66 HA -0.08 0.12 0.45 -0.75 4.63 4.36 1cecA1 ASP 66 HB2 0.06 0.04 0.01 -0.04 2.71 2.78 1cecA1 ASP 66 HB3 0.02 0.03 0.08 -0.04 2.70 2.79 1cecA1 GLY 67 H -0.01 0.06 -0.35 -0.55 8.43 7.58 1cecA1 GLY 67 HA2 -0.01 -0.01 0.46 -0.51 4.01 3.95 1cecA1 GLY 67 HA3 -0.05 0.61 0.49 -0.51 4.01 4.54 1cecA1 LEU 68 H -0.06 0.55 0.03 -0.55 8.37 8.35 1cecA1 LEU 68 HA -0.11 -0.01 0.32 -0.75 4.35 3.79 1cecA1 LEU 68 HB2 -0.02 0.04 0.15 -0.04 1.64 1.77 1cecA1 LEU 68 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 1cecA1 LEU 68 HG -0.04 0.09 0.11 -0.04 1.64 1.75 1cecA1 LEU 68 HD13 0.10 -0.03 -0.23 -0.04 0.93 0.73 1cecA1 LEU 68 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1cecA1 SER 69 H -0.17 0.44 -0.46 -0.55 8.46 7.72 1cecA1 SER 69 HA -0.16 -0.01 0.33 -0.75 4.49 3.91 1cecA1 SER 69 HB2 -0.24 -0.06 0.08 -0.04 3.95 3.69 1cecA1 SER 69 HB3 -0.18 0.04 0.11 -0.04 3.93 3.86 1cecA1 TYR 70 H -0.30 0.53 -0.31 -0.55 8.29 7.66 1cecA1 TYR 70 HA -0.10 0.06 0.51 -0.75 4.56 4.28 1cecA1 TYR 70 HB2 -0.52 0.17 0.17 -0.04 3.06 2.85 1cecA1 TYR 70 HB3 -0.86 -0.04 0.04 -0.04 2.98 2.08 1cecA1 TYR 70 HD2 -0.04 0.05 0.12 -0.04 7.15 7.25 1cecA1 TYR 70 HE2 0.07 -0.03 -0.15 -0.04 6.85 6.70 1cecA1 ILE 71 H -0.17 0.29 -0.10 -0.55 8.25 7.72 1cecA1 ILE 71 HA -0.16 0.05 0.43 -0.75 4.18 3.74 1cecA1 ILE 71 HB -0.09 0.11 0.13 -0.04 1.89 1.99 1cecA1 ILE 71 HG12 -0.31 -0.00 -0.06 -0.04 1.49 1.08 1cecA1 ILE 71 HG13 -0.30 -0.01 -0.01 -0.04 1.21 0.85 1cecA1 ILE 71 HG23 -0.23 0.00 -0.10 -0.04 0.93 0.56 1cecA1 ILE 71 HD13 -0.56 -0.01 -0.08 -0.04 0.88 0.19 1cecA1 ASP 72 H -0.08 0.64 -0.04 -0.55 8.40 8.37 1cecA1 ASP 72 HA 0.06 0.05 0.30 -0.75 4.63 4.29 1cecA1 ASP 72 HB2 -0.10 0.03 0.11 -0.04 2.71 2.71 1cecA1 ASP 72 HB3 -0.05 -0.02 -0.02 -0.04 2.70 2.58 1cecA1 ARG 73 H -0.25 0.66 -0.13 -0.55 8.46 8.20 1cecA1 ARG 73 HA -0.47 0.02 0.47 -0.75 4.34 3.61 1cecA1 ARG 73 HB2 -0.77 -0.08 0.08 -0.04 1.90 1.09 1cecA1 ARG 73 HB3 -0.30 0.03 0.14 -0.04 1.80 1.63 1cecA1 ARG 73 HG2 -0.21 0.13 0.29 -0.04 1.67 1.84 1cecA1 ARG 73 HG3 -0.86 0.00 -0.05 -0.04 1.67 0.73 1cecA1 ARG 73 HD2 0.49 0.05 0.04 -0.04 3.22 3.75 1cecA1 ARG 73 HD3 0.15 -0.08 0.02 -0.04 3.22 3.26 1cecA1 CYS 74 H -0.30 0.49 -0.28 -0.55 8.50 7.87 1cecA1 CYS 74 HA -0.25 -0.05 0.33 -0.75 4.58 3.86 1cecA1 CYS 74 HB2 0.42 0.11 0.13 -0.04 2.97 3.59 1cecA1 CYS 74 HB3 0.08 0.09 0.10 -0.04 2.97 3.20 1cecA1 LEU 75 H -0.14 0.58 -0.21 -0.55 8.37 8.06 1cecA1 LEU 75 HA -0.01 0.04 0.31 -0.75 4.35 3.93 1cecA1 LEU 75 HB2 -0.13 0.00 0.06 -0.04 1.64 1.53 1cecA1 LEU 75 HB3 -0.06 0.14 0.14 -0.04 1.64 1.82 1cecA1 LEU 75 HG -0.02 -0.02 -0.15 -0.04 1.64 1.41 1cecA1 LEU 75 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 1cecA1 LEU 75 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 1cecA1 GLU 76 H -0.22 0.45 -0.23 -0.55 8.60 8.06 1cecA1 GLU 76 HA -0.07 0.01 0.38 -0.75 4.29 3.86 1cecA1 GLU 76 HB2 -0.29 0.08 0.22 -0.04 2.09 2.06 1cecA1 GLU 76 HB3 -0.05 -0.06 0.05 -0.04 1.99 1.88 1cecA1 GLU 76 HG2 -0.11 0.20 0.03 -0.04 2.34 2.42 1cecA1 GLU 76 HG3 -0.07 -0.07 0.01 -0.04 2.34 2.16 1cecA1 TRP 77 H -0.21 0.58 -0.11 -0.55 7.97 7.69 1cecA1 TRP 77 HA 0.05 -0.02 0.33 -0.75 4.62 4.22 1cecA1 TRP 77 HB2 0.05 0.12 0.10 -0.04 3.23 3.46 1cecA1 TRP 77 HB3 0.10 -0.08 0.01 -0.04 3.23 3.22 1cecA1 TRP 77 HD1 0.04 0.00 -0.04 -0.04 7.22 7.18 1cecA1 TRP 77 HE1 0.03 -0.02 0.01 -0.04 10.20 10.18 1cecA1 TRP 77 HE3 -0.03 0.04 -0.13 -0.04 7.59 7.42 1cecA1 TRP 77 HZ2 0.07 0.01 0.02 -0.04 7.44 7.49 1cecA1 TRP 77 HZ3 -0.31 0.02 -0.25 -0.04 7.13 6.54 1cecA1 TRP 77 HH2 0.11 0.20 -0.02 -0.04 7.19 7.44 1cecA1 CYS 78 H 0.18 0.64 -0.13 -0.55 8.50 8.64 1cecA1 CYS 78 HA 0.19 -0.03 0.39 -0.75 4.58 4.38 1cecA1 CYS 78 HB2 0.08 0.06 0.06 -0.04 2.97 3.13 1cecA1 CYS 78 HB3 0.13 0.30 -0.17 -0.04 2.97 3.19 1cecA1 LYS 79 H -0.06 0.57 -0.12 -0.55 8.42 8.25 1cecA1 LYS 79 HA -0.60 0.06 0.44 -0.75 4.32 3.46 1cecA1 LYS 79 HB2 -0.15 0.12 0.20 -0.04 1.87 2.00 1cecA1 LYS 79 HB3 -0.26 -0.07 0.05 -0.04 1.79 1.46 1cecA1 LYS 79 HG2 -0.66 -0.09 0.04 -0.04 1.46 0.71 1cecA1 LYS 79 HG3 -0.34 0.10 0.08 -0.04 1.46 1.26 1cecA1 LYS 79 HD2 -0.07 -0.08 -0.09 -0.04 1.69 1.41 1cecA1 LYS 79 HD3 -0.10 0.02 -0.15 -0.04 1.68 1.41 1cecA1 LYS 79 HE2 -0.09 0.01 -0.00 -0.04 2.99 2.87 1cecA1 LYS 79 HE3 -0.07 -0.04 -0.00 -0.04 2.99 2.84 1cecA1 LYS 80 H -0.04 0.44 -0.18 -0.55 8.42 8.09 1cecA1 LYS 80 HA -0.15 -0.01 0.35 -0.75 4.32 3.75 1cecA1 LYS 80 HB2 -0.11 -0.05 0.11 -0.04 1.87 1.78 1cecA1 LYS 80 HB3 -0.19 0.15 0.13 -0.04 1.79 1.84 1cecA1 LYS 80 HG2 -1.05 0.04 -0.16 -0.04 1.46 0.24 1cecA1 LYS 80 HG3 -0.30 -0.04 0.07 -0.04 1.46 1.14 1cecA1 LYS 80 HD2 -0.09 -0.04 -0.00 -0.04 1.69 1.51 1cecA1 LYS 80 HD3 -0.16 -0.02 -0.01 -0.04 1.68 1.45 1cecA1 LYS 80 HE2 -0.31 0.02 -0.03 -0.04 2.99 2.62 1cecA1 LYS 80 HE3 -0.17 -0.00 -0.01 -0.04 2.99 2.77 1cecA1 TYR 81 H 0.08 0.32 -0.33 -0.55 8.29 7.80 1cecA1 TYR 81 HA 0.02 0.17 0.96 -0.75 4.56 4.96 1cecA1 TYR 81 HB2 0.03 0.02 0.05 -0.04 3.06 3.11 1cecA1 TYR 81 HB3 0.01 -0.00 0.14 -0.04 2.98 3.08 1cecA1 TYR 81 HD2 0.02 0.14 -0.02 -0.04 7.15 7.24 1cecA1 TYR 81 HE2 -0.05 -0.07 -0.03 -0.04 6.85 6.66 1cecA1 ASN 82 H 0.08 0.32 -0.22 -0.55 8.53 8.17 1cecA1 ASN 82 HA 0.22 0.01 0.33 -0.75 4.76 4.57 1cecA1 ASN 82 HB2 0.08 -0.08 -0.11 -0.04 2.88 2.73 1cecA1 ASN 82 HB3 0.08 0.16 0.28 -0.04 2.79 3.27 1cecA1 ASN 82 HD21 0.02 0.01 0.07 -0.04 7.03 7.08 1cecA1 ASN 82 HD22 0.04 -0.01 0.09 -0.04 7.74 7.82 1cecA1 LEU 83 H 0.16 0.47 0.01 -0.55 8.37 8.46 1cecA1 LEU 83 HA 0.05 0.35 0.77 -0.75 4.35 4.76 1cecA1 LEU 83 HB2 0.12 -0.17 0.00 -0.04 1.64 1.55 1cecA1 LEU 83 HB3 0.07 -0.04 -0.11 -0.04 1.64 1.52 1cecA1 LEU 83 HG 0.14 -0.03 -0.20 -0.04 1.64 1.52 1cecA1 LEU 83 HD13 0.01 -0.05 -0.16 -0.04 0.93 0.69 1cecA1 LEU 83 HD23 0.07 -0.00 -0.29 -0.04 0.89 0.63 1cecA1 GLY 84 H -0.11 0.55 0.50 -0.55 8.43 8.83 1cecA1 GLY 84 HA2 -0.04 0.18 0.73 -0.51 4.01 4.37 1cecA1 GLY 84 HA3 -0.79 0.03 0.27 -0.51 4.01 3.01 1cecA1 LEU 85 H 0.30 0.49 0.15 -0.55 8.37 8.76 1cecA1 LEU 85 HA 0.20 0.18 0.85 -0.75 4.35 4.83 1cecA1 LEU 85 HB2 0.13 0.06 -0.19 -0.04 1.64 1.60 1cecA1 LEU 85 HB3 0.13 -0.02 0.13 -0.04 1.64 1.85 1cecA1 LEU 85 HG 0.14 -0.01 -0.11 -0.04 1.64 1.62 1cecA1 LEU 85 HD13 0.05 -0.01 -0.21 -0.04 0.93 0.72 1cecA1 LEU 85 HD23 0.11 -0.02 -0.40 -0.04 0.89 0.54 1cecA1 VAL 86 H 0.25 0.59 0.23 -0.55 8.24 8.76 1cecA1 VAL 86 HA 0.02 0.22 0.85 -0.75 4.13 4.46 1cecA1 VAL 86 HB 0.17 -0.11 0.09 -0.04 2.12 2.23 1cecA1 VAL 86 HG13 -0.23 -0.01 -0.36 -0.04 0.97 0.32 1cecA1 VAL 86 HG23 -0.19 0.03 -0.25 -0.04 0.95 0.50 1cecA1 LEU 87 H 0.23 0.75 0.23 -0.55 8.37 9.04 1cecA1 LEU 87 HA 0.23 0.09 0.68 -0.75 4.35 4.60 1cecA1 LEU 87 HB2 0.14 0.04 0.04 -0.04 1.64 1.82 1cecA1 LEU 87 HB3 0.37 0.02 0.19 -0.04 1.64 2.17 1cecA1 LEU 87 HG 0.28 -0.05 -0.25 -0.04 1.64 1.58 1cecA1 LEU 87 HD13 -0.11 0.02 -0.03 -0.04 0.93 0.76 1cecA1 LEU 87 HD23 -0.26 -0.00 -0.09 -0.04 0.89 0.50 1cecA1 ASP 88 H 0.38 0.75 0.21 -0.55 8.40 9.19 1cecA1 ASP 88 HA 0.39 0.32 0.96 -0.75 4.63 5.54 1cecA1 ASP 88 HB2 0.26 0.04 -0.37 -0.04 2.71 2.59 1cecA1 ASP 88 HB3 0.27 -0.04 -0.32 -0.04 2.70 2.56 1cecA1 MET 89 H 0.47 0.62 0.13 -0.55 8.47 9.14 1cecA1 MET 89 HA -1.02 0.08 0.68 -0.75 4.52 3.51 1cecA1 MET 89 HB2 0.21 0.01 0.07 -0.04 2.15 2.41 1cecA1 MET 89 HB3 0.41 0.27 0.16 -0.04 2.03 2.83 1cecA1 MET 89 HG2 -0.06 -0.11 -0.46 -0.04 2.63 1.95 1cecA1 MET 89 HG3 -0.62 -0.03 -0.05 -0.04 2.56 1.83 1cecA1 MET 89 HE3 -0.35 0.00 -0.01 -0.04 2.10 1.70 1cecA1 HIS 90 H -0.21 0.69 0.39 -0.55 8.41 8.74 1cecA1 HIS 90 HA -0.10 0.03 0.58 -0.75 4.63 4.38 1cecA1 HIS 90 HB2 -0.07 0.02 -0.01 -0.04 3.26 3.16 1cecA1 HIS 90 HB3 -0.16 -0.09 0.04 -0.04 3.20 2.95 1cecA1 HIS 90 HD2 -0.12 0.05 -0.09 -0.04 6.97 6.76 1cecA1 HIS 90 HE1 -0.22 0.02 -0.09 -0.04 7.75 7.42 1cecA1 HIS 91 H 0.03 0.13 0.26 -0.55 8.41 8.27 1cecA1 HIS 91 HA -0.09 0.18 1.00 -0.75 4.63 4.97 1cecA1 HIS 91 HB2 0.05 -0.13 0.23 -0.04 3.26 3.37 1cecA1 HIS 91 HB3 0.08 0.10 0.09 -0.04 3.20 3.42 1cecA1 HIS 91 HD2 0.13 -0.09 0.02 -0.04 6.97 6.98 1cecA1 HIS 91 HE1 -0.11 0.04 -0.03 -0.04 7.75 7.61 1cecA1 ALA 92 H 0.09 0.15 0.11 -0.55 8.40 8.21 1cecA1 ALA 92 HA 0.16 0.18 0.73 -0.75 4.34 4.66 1cecA1 ALA 92 HB3 0.01 0.04 0.04 -0.04 1.41 1.45 1cecA1 PRO 93 HA -0.85 -0.02 0.55 -0.51 4.44 3.60 1cecA1 PRO 93 HB2 -0.14 0.13 0.19 -0.04 2.28 2.42 1cecA1 PRO 93 HB3 -0.28 0.01 0.08 -0.04 2.02 1.79 1cecA1 PRO 93 HG2 -0.09 0.07 -0.09 -0.04 2.03 1.89 1cecA1 PRO 93 HG3 -0.51 0.03 0.02 -0.04 2.03 1.53 1cecA1 PRO 93 HD2 0.11 0.14 0.20 -0.04 3.68 4.09 1cecA1 PRO 93 HD3 -0.04 0.15 0.16 -0.04 3.65 3.87 1cecA1 GLY 94 H -0.08 0.17 0.16 -0.55 8.43 8.13 1cecA1 GLY 94 HA2 -0.01 0.10 0.27 -0.51 4.01 3.86 1cecA1 GLY 94 HA3 -0.07 0.04 0.27 -0.51 4.01 3.75 1cecA1 SER 103 HA -0.01 -0.03 -2.24 -0.75 4.49 1.45 1cecA1 SER 103 HB2 0.00 -0.06 -0.29 -0.04 3.95 3.56 1cecA1 SER 103 HB3 0.02 -0.02 -0.40 -0.04 3.93 3.50 1cecA1 THR 104 H -0.03 0.32 0.31 -0.55 8.28 8.33 1cecA1 THR 104 HA 0.01 0.22 0.92 -0.75 4.39 4.78 1cecA1 THR 104 HB -0.01 -0.10 0.15 -0.04 4.32 4.32 1cecA1 THR 104 HG23 0.00 0.03 -0.03 -0.04 1.22 1.18 1cecA1 LEU 105 H -0.11 0.36 0.07 -0.55 8.37 8.14 1cecA1 LEU 105 HA -0.17 0.02 0.35 -0.75 4.35 3.79 1cecA1 LEU 105 HB2 -0.30 0.13 0.11 -0.04 1.64 1.54 1cecA1 LEU 105 HB3 -0.50 -0.02 0.02 -0.04 1.64 1.09 1cecA1 LEU 105 HG -0.98 0.01 -0.45 -0.04 1.64 0.17 1cecA1 LEU 105 HD13 -0.30 -0.01 -0.15 -0.04 0.93 0.43 1cecA1 LEU 105 HD23 -0.92 -0.00 -0.09 -0.04 0.89 -0.17 1cecA1 PHE 106 H -0.04 0.15 -0.27 -0.55 8.34 7.63 1cecA1 PHE 106 HA 0.02 0.16 0.51 -0.75 4.62 4.55 1cecA1 PHE 106 HB2 -0.00 0.05 -0.01 -0.04 3.15 3.15 1cecA1 PHE 106 HB3 0.02 -0.03 0.08 -0.04 3.06 3.09 1cecA1 PHE 106 HD2 0.02 0.08 -0.13 -0.04 7.28 7.21 1cecA1 PHE 106 HE2 0.12 0.05 -0.08 -0.04 7.38 7.43 1cecA1 PHE 106 HZ -0.17 0.06 -0.09 -0.04 7.32 7.08 1cecA1 GLU 107 H 0.04 0.45 -0.44 -0.55 8.60 8.11 1cecA1 GLU 107 HA 0.06 0.13 0.76 -0.75 4.29 4.49 1cecA1 GLU 107 HB2 0.04 -0.03 0.13 -0.04 2.09 2.19 1cecA1 GLU 107 HB3 0.02 -0.02 0.15 -0.04 1.99 2.10 1cecA1 GLU 107 HG2 0.02 -0.01 0.04 -0.04 2.34 2.36 1cecA1 GLU 107 HG3 0.03 -0.01 0.05 -0.04 2.34 2.36 1cecA1 ASP 108 H -0.01 0.58 0.16 -0.55 8.40 8.59 1cecA1 ASP 108 HA 0.01 0.20 0.61 -0.75 4.63 4.70 1cecA1 ASP 108 HB2 -0.01 0.05 0.07 -0.04 2.71 2.79 1cecA1 ASP 108 HB3 -0.02 -0.03 0.12 -0.04 2.70 2.72 1cecA1 PRO 109 HA 0.03 0.10 0.32 -0.51 4.44 4.38 1cecA1 PRO 109 HB2 0.02 -0.02 0.06 -0.04 2.28 2.30 1cecA1 PRO 109 HB3 0.03 0.06 0.09 -0.04 2.02 2.15 1cecA1 PRO 109 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 1cecA1 PRO 109 HG3 0.03 0.11 0.12 -0.04 2.03 2.24 1cecA1 PRO 109 HD2 0.01 0.01 0.24 -0.04 3.68 3.90 1cecA1 PRO 109 HD3 0.02 0.50 0.47 -0.04 3.65 4.60 1cecA1 ASN 110 H 0.00 0.12 -0.27 -0.55 8.53 7.84 1cecA1 ASN 110 HA 0.01 0.10 0.47 -0.75 4.76 4.59 1cecA1 ASN 110 HB2 -0.01 -0.02 0.03 -0.04 2.88 2.85 1cecA1 ASN 110 HB3 -0.00 0.04 0.02 -0.04 2.79 2.80 1cecA1 ASN 110 HD21 0.01 0.05 -0.01 -0.04 7.03 7.03 1cecA1 ASN 110 HD22 0.01 0.01 0.01 -0.04 7.74 7.72 1cecA1 GLN 111 H -0.02 0.26 -0.14 -0.55 8.47 8.02 1cecA1 GLN 111 HA -0.05 -0.01 0.38 -0.75 4.36 3.93 1cecA1 GLN 111 HB2 -0.08 0.23 0.11 -0.04 2.15 2.37 1cecA1 GLN 111 HB3 -0.11 0.16 -0.04 -0.04 2.02 1.99 1cecA1 GLN 111 HG2 -0.04 -0.07 -0.02 -0.04 2.40 2.23 1cecA1 GLN 111 HG3 -0.06 -0.03 -0.13 -0.04 2.39 2.13 1cecA1 GLN 111 HE21 -0.04 -0.01 -0.06 -0.04 6.97 6.81 1cecA1 GLN 111 HE22 -0.03 0.03 -0.06 -0.04 7.69 7.59 1cecA1 GLN 112 H -0.00 0.34 -0.32 -0.55 8.47 7.95 1cecA1 GLN 112 HA 0.06 0.02 0.41 -0.75 4.36 4.09 1cecA1 GLN 112 HB2 0.05 0.18 0.12 -0.04 2.15 2.46 1cecA1 GLN 112 HB3 0.09 -0.05 0.01 -0.04 2.02 2.03 1cecA1 GLN 112 HG2 -0.08 -0.08 -0.05 -0.04 2.40 2.15 1cecA1 GLN 112 HG3 -0.04 0.18 0.03 -0.04 2.39 2.52 1cecA1 GLN 112 HE21 0.07 0.02 -0.30 -0.04 6.97 6.72 1cecA1 GLN 112 HE22 0.02 0.25 -0.37 -0.04 7.69 7.54 1cecA1 LYS 113 H 0.05 0.41 -0.10 -0.55 8.42 8.23 1cecA1 LYS 113 HA 0.09 0.04 0.43 -0.75 4.32 4.12 1cecA1 LYS 113 HB2 0.04 0.03 0.12 -0.04 1.87 2.02 1cecA1 LYS 113 HB3 0.03 0.12 0.22 -0.04 1.79 2.12 1cecA1 LYS 113 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.41 1cecA1 LYS 113 HG3 0.05 -0.03 -0.28 -0.04 1.46 1.16 1cecA1 LYS 113 HD2 0.06 -0.02 0.05 -0.04 1.69 1.74 1cecA1 LYS 113 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 1cecA1 LYS 113 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 1cecA1 LYS 113 HE3 0.04 0.02 -0.02 -0.04 2.99 3.00 1cecA1 ARG 114 H 0.04 0.46 -0.15 -0.55 8.46 8.26 1cecA1 ARG 114 HA 0.06 0.01 0.37 -0.75 4.34 4.02 1cecA1 ARG 114 HB2 -0.01 0.14 0.10 -0.04 1.90 2.08 1cecA1 ARG 114 HB3 -0.01 -0.07 0.02 -0.04 1.80 1.70 1cecA1 ARG 114 HG2 0.00 -0.05 -0.00 -0.04 1.67 1.58 1cecA1 ARG 114 HG3 0.00 0.25 0.09 -0.04 1.67 1.96 1cecA1 ARG 114 HD2 -0.03 0.00 -0.07 -0.04 3.22 3.08 1cecA1 ARG 114 HD3 -0.07 -0.05 -0.05 -0.04 3.22 3.02 1cecA1 PHE 115 H 0.19 0.40 -0.29 -0.55 8.34 8.08 1cecA1 PHE 115 HA 0.01 -0.03 0.47 -0.75 4.62 4.32 1cecA1 PHE 115 HB2 0.00 0.01 0.16 -0.04 3.15 3.28 1cecA1 PHE 115 HB3 0.07 0.18 0.23 -0.04 3.06 3.50 1cecA1 PHE 115 HD2 0.15 -0.03 -0.01 -0.04 7.28 7.36 1cecA1 PHE 115 HE2 0.37 0.06 -0.06 -0.04 7.38 7.71 1cecA1 PHE 115 HZ 0.48 -0.00 -0.23 -0.04 7.32 7.53 1cecA1 VAL 116 H 0.22 0.55 -0.02 -0.55 8.24 8.43 1cecA1 VAL 116 HA 0.06 0.05 0.43 -0.75 4.13 3.92 1cecA1 VAL 116 HB 0.12 0.07 0.11 -0.04 2.12 2.37 1cecA1 VAL 116 HG13 0.10 0.00 -0.02 -0.04 0.97 1.01 1cecA1 VAL 116 HG23 0.24 0.04 0.00 -0.04 0.95 1.19 1cecA1 ASP 117 H 0.07 0.53 -0.18 -0.55 8.40 8.28 1cecA1 ASP 117 HA 0.09 0.05 0.46 -0.75 4.63 4.48 1cecA1 ASP 117 HB2 0.10 0.04 0.12 -0.04 2.71 2.94 1cecA1 ASP 117 HB3 0.18 -0.04 0.02 -0.04 2.70 2.81 1cecA1 ILE 118 H -0.07 0.53 -0.21 -0.55 8.25 7.95 1cecA1 ILE 118 HA -0.46 0.00 0.41 -0.75 4.18 3.38 1cecA1 ILE 118 HB -0.35 0.17 0.18 -0.04 1.89 1.85 1cecA1 ILE 118 HG12 -0.16 -0.07 -0.01 -0.04 1.49 1.21 1cecA1 ILE 118 HG13 -0.02 0.09 0.08 -0.04 1.21 1.31 1cecA1 ILE 118 HG23 -0.48 -0.02 -0.12 -0.04 0.93 0.26 1cecA1 ILE 118 HD13 -0.01 -0.04 -0.04 -0.04 0.88 0.75 1cecA1 TRP 119 H -0.13 0.40 -0.20 -0.55 7.97 7.49 1cecA1 TRP 119 HA -0.16 0.03 0.47 -0.75 4.62 4.20 1cecA1 TRP 119 HB2 -0.21 0.09 0.16 -0.04 3.23 3.24 1cecA1 TRP 119 HB3 -0.07 0.03 -0.02 -0.04 3.23 3.12 1cecA1 TRP 119 HD1 -1.14 0.02 -0.04 -0.04 7.22 6.02 1cecA1 TRP 119 HE1 -0.16 0.21 0.09 -0.04 10.20 10.31 1cecA1 TRP 119 HE3 -0.45 -0.02 0.01 -0.04 7.59 7.08 1cecA1 TRP 119 HZ2 0.14 0.03 -0.00 -0.04 7.44 7.56 1cecA1 TRP 119 HZ3 -1.35 0.03 -0.09 -0.04 7.13 5.68 1cecA1 TRP 119 HH2 0.09 0.07 -0.13 -0.04 7.19 7.17 1cecA1 ARG 120 H 0.12 0.53 -0.13 -0.55 8.46 8.43 1cecA1 ARG 120 HA 0.13 0.06 0.35 -0.75 4.34 4.13 1cecA1 ARG 120 HB2 0.10 0.10 0.22 -0.04 1.90 2.28 1cecA1 ARG 120 HB3 0.10 -0.02 -0.02 -0.04 1.80 1.83 1cecA1 ARG 120 HG2 0.08 0.05 -0.01 -0.04 1.67 1.76 1cecA1 ARG 120 HG3 0.09 -0.02 -0.04 -0.04 1.67 1.66 1cecA1 ARG 120 HD2 0.08 -0.02 -0.02 -0.04 3.22 3.22 1cecA1 ARG 120 HD3 0.06 0.02 -0.00 -0.04 3.22 3.26 1cecA1 PHE 121 H 0.09 0.57 -0.21 -0.55 8.34 8.24 1cecA1 PHE 121 HA -0.04 0.02 0.42 -0.75 4.62 4.26 1cecA1 PHE 121 HB2 -0.17 0.01 0.12 -0.04 3.15 3.07 1cecA1 PHE 121 HB3 -0.52 0.12 0.18 -0.04 3.06 2.80 1cecA1 PHE 121 HD2 -0.15 0.05 -0.07 -0.04 7.28 7.07 1cecA1 PHE 121 HE2 -0.05 -0.01 -0.03 -0.04 7.38 7.24 1cecA1 PHE 121 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.19 1cecA1 LEU 122 H -0.03 0.47 -0.21 -0.55 8.37 8.06 1cecA1 LEU 122 HA -0.17 -0.02 0.38 -0.75 4.35 3.78 1cecA1 LEU 122 HB2 -0.20 0.09 0.10 -0.04 1.64 1.60 1cecA1 LEU 122 HB3 -0.19 -0.03 -0.06 -0.04 1.64 1.32 1cecA1 LEU 122 HG -0.25 0.16 0.06 -0.04 1.64 1.57 1cecA1 LEU 122 HD13 -0.91 -0.03 -0.11 -0.04 0.93 -0.15 1cecA1 LEU 122 HD23 -0.06 -0.03 -0.05 -0.04 0.89 0.71 1cecA1 ALA 123 H 0.19 0.60 -0.16 -0.55 8.40 8.48 1cecA1 ALA 123 HA 0.66 0.03 0.35 -0.75 4.34 4.63 1cecA1 ALA 123 HB3 0.26 0.03 0.07 -0.04 1.41 1.73 1cecA1 LYS 124 H -0.03 0.40 -0.25 -0.55 8.42 7.98 1cecA1 LYS 124 HA -0.04 0.07 0.46 -0.75 4.32 4.06 1cecA1 LYS 124 HB2 -0.22 0.09 0.20 -0.04 1.87 1.90 1cecA1 LYS 124 HB3 -0.13 -0.07 0.05 -0.04 1.79 1.61 1cecA1 LYS 124 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.41 1cecA1 LYS 124 HG3 -0.01 0.17 0.10 -0.04 1.46 1.68 1cecA1 LYS 124 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 1cecA1 LYS 124 HD3 -0.04 -0.06 0.02 -0.04 1.68 1.56 1cecA1 LYS 124 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1cecA1 LYS 124 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 1cecA1 ARG 125 H -0.41 0.59 -0.00 -0.55 8.46 8.09 1cecA1 ARG 125 HA -0.41 -0.04 0.23 -0.75 4.34 3.36 1cecA1 ARG 125 HB2 -0.92 0.02 0.11 -0.04 1.90 1.07 1cecA1 ARG 125 HB3 -0.71 0.08 0.10 -0.04 1.80 1.23 1cecA1 ARG 125 HG2 -1.21 0.02 -0.17 -0.04 1.67 0.27 1cecA1 ARG 125 HG3 -0.51 -0.05 0.05 -0.04 1.67 1.13 1cecA1 ARG 125 HD2 -0.29 -0.02 -0.04 -0.04 3.22 2.83 1cecA1 ARG 125 HD3 -0.45 0.00 -0.06 -0.04 3.22 2.67 1cecA1 TYR 126 H 0.02 0.48 -0.45 -0.55 8.29 7.79 1cecA1 TYR 126 HA 0.00 0.13 0.99 -0.75 4.56 4.93 1cecA1 TYR 126 HB2 0.26 0.12 0.03 -0.04 3.06 3.43 1cecA1 TYR 126 HB3 0.10 -0.06 0.16 -0.04 2.98 3.14 1cecA1 TYR 126 HD2 0.08 0.11 -0.03 -0.04 7.15 7.26 1cecA1 TYR 126 HE2 -0.09 -0.06 -0.08 -0.04 6.85 6.58 1cecA1 ILE 127 H -0.01 0.63 -0.19 -0.55 8.25 8.13 1cecA1 ILE 127 HA 0.03 0.07 0.24 -0.75 4.18 3.76 1cecA1 ILE 127 HB -0.01 0.11 0.24 -0.04 1.89 2.19 1cecA1 ILE 127 HG12 -0.02 -0.08 -0.03 -0.04 1.49 1.32 1cecA1 ILE 127 HG13 -0.02 -0.03 0.16 -0.04 1.21 1.28 1cecA1 ILE 127 HG23 -0.03 0.00 -0.03 -0.04 0.93 0.83 1cecA1 ILE 127 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.81 1cecA1 ASN 128 H 0.02 0.07 -0.40 -0.55 8.53 7.68 1cecA1 ASN 128 HA 0.01 0.16 0.69 -0.75 4.76 4.86 1cecA1 ASN 128 HB2 0.01 -0.00 -0.01 -0.04 2.88 2.84 1cecA1 ASN 128 HB3 0.01 -0.04 0.06 -0.04 2.79 2.78 1cecA1 ASN 128 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.92 1cecA1 ASN 128 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.68 1cecA1 GLU 129 H 0.09 0.51 -0.10 -0.55 8.60 8.55 1cecA1 GLU 129 HA 0.09 -0.01 0.70 -0.75 4.29 4.32 1cecA1 GLU 129 HB2 0.13 -0.04 0.08 -0.04 2.09 2.22 1cecA1 GLU 129 HB3 0.15 0.17 0.19 -0.04 1.99 2.45 1cecA1 GLU 129 HG2 0.12 0.04 -0.08 -0.04 2.34 2.38 1cecA1 GLU 129 HG3 0.14 -0.08 -0.23 -0.04 2.34 2.12 1cecA1 ARG 130 H 0.08 0.11 0.17 -0.55 8.46 8.27 1cecA1 ARG 130 HA 0.02 0.28 0.83 -0.75 4.34 4.72 1cecA1 ARG 130 HB2 0.05 -0.04 0.08 -0.04 1.90 1.94 1cecA1 ARG 130 HB3 0.02 0.01 0.04 -0.04 1.80 1.83 1cecA1 ARG 130 HG2 0.03 0.13 -0.04 -0.04 1.67 1.75 1cecA1 ARG 130 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.58 1cecA1 ARG 130 HD2 0.00 0.05 -0.66 -0.04 3.22 2.57 1cecA1 ARG 130 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.14 1cecA1 GLU 131 H 0.11 -0.03 0.11 -0.55 8.60 8.25 1cecA1 GLU 131 HA 0.10 0.40 1.21 -0.75 4.29 5.25 1cecA1 GLU 131 HB2 -0.08 0.13 0.09 -0.04 2.09 2.19 1cecA1 GLU 131 HB3 0.04 0.02 -0.03 -0.04 1.99 1.97 1cecA1 GLU 131 HG2 0.06 -0.16 0.10 -0.04 2.34 2.30 1cecA1 GLU 131 HG3 -0.14 0.05 -0.00 -0.04 2.34 2.20 1cecA1 HIS 132 H 0.21 -0.04 -0.04 -0.55 8.41 7.99 1cecA1 HIS 132 HA 0.13 0.30 0.67 -0.75 4.63 4.97 1cecA1 HIS 132 HB2 0.06 -0.09 0.02 -0.04 3.26 3.22 1cecA1 HIS 132 HB3 0.06 0.05 0.09 -0.04 3.20 3.36 1cecA1 HIS 132 HD2 0.02 0.48 -0.18 -0.04 6.97 7.24 1cecA1 HIS 132 HE1 0.03 -0.03 0.00 -0.04 7.75 7.71 1cecA1 ILE 133 H 0.17 0.18 -0.26 -0.55 8.25 7.78 1cecA1 ILE 133 HA 0.21 0.35 1.09 -0.75 4.18 5.07 1cecA1 ILE 133 HB 0.07 -0.09 -0.22 -0.04 1.89 1.62 1cecA1 ILE 133 HG12 0.24 0.07 -0.07 -0.04 1.49 1.69 1cecA1 ILE 133 HG13 0.11 0.05 0.07 -0.04 1.21 1.39 1cecA1 ILE 133 HG23 0.01 0.01 -0.14 -0.04 0.93 0.76 1cecA1 ILE 133 HD13 -0.14 -0.03 -0.08 -0.04 0.88 0.59 1cecA1 ALA 134 H 0.11 0.59 0.43 -0.55 8.40 8.97 1cecA1 ALA 134 HA -0.07 0.21 0.69 -0.75 4.34 4.41 1cecA1 ALA 134 HB3 -0.34 -0.00 -0.08 -0.04 1.41 0.95 1cecA1 PHE 135 H 0.09 0.70 0.26 -0.55 8.34 8.84 1cecA1 PHE 135 HA 0.12 0.16 0.95 -0.75 4.62 5.09 1cecA1 PHE 135 HB2 -0.17 0.06 0.10 -0.04 3.15 3.09 1cecA1 PHE 135 HB3 -0.68 -0.05 -0.08 -0.04 3.06 2.21 1cecA1 PHE 135 HD2 0.09 0.03 -0.26 -0.04 7.28 7.09 1cecA1 PHE 135 HE2 0.15 -0.02 -0.14 -0.04 7.38 7.32 1cecA1 PHE 135 HZ 0.27 0.14 -0.27 -0.04 7.32 7.42 1cecA1 GLU 136 H 0.26 0.80 0.25 -0.55 8.60 9.36 1cecA1 GLU 136 HA 0.18 0.21 0.92 -0.75 4.29 4.85 1cecA1 GLU 136 HB2 0.10 0.01 -0.21 -0.04 2.09 1.95 1cecA1 GLU 136 HB3 0.24 -0.07 -0.02 -0.04 1.99 2.10 1cecA1 GLU 136 HG2 0.26 -0.10 -0.36 -0.04 2.34 2.11 1cecA1 GLU 136 HG3 0.29 0.15 -0.15 -0.04 2.34 2.59 1cecA1 LEU 137 H 0.05 0.39 0.13 -0.55 8.37 8.40 1cecA1 LEU 137 HA -0.23 0.03 0.28 -0.75 4.35 3.67 1cecA1 LEU 137 HB2 0.45 -0.02 0.11 -0.04 1.64 2.13 1cecA1 LEU 137 HB3 0.34 -0.04 -0.03 -0.04 1.64 1.87 1cecA1 LEU 137 HG 0.00 0.10 -0.02 -0.04 1.64 1.68 1cecA1 LEU 137 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1cecA1 LEU 137 HD23 -0.70 -0.01 -0.13 -0.04 0.89 0.00 1cecA1 LEU 138 H 0.28 0.20 -0.03 -0.55 8.37 8.26 1cecA1 LEU 138 HA 0.21 0.28 0.59 -0.75 4.35 4.68 1cecA1 LEU 138 HB2 0.34 0.12 -0.28 -0.04 1.64 1.79 1cecA1 LEU 138 HB3 -0.37 -0.03 -0.12 -0.04 1.64 1.08 1cecA1 LEU 138 HG -0.30 -0.05 -0.50 -0.04 1.64 0.75 1cecA1 LEU 138 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.84 1cecA1 LEU 138 HD23 -0.65 -0.00 -0.14 -0.04 0.89 0.06 1cecA1 ASN 139 H 0.02 0.46 0.20 -0.55 8.53 8.66 1cecA1 ASN 139 HA 0.08 0.13 0.60 -0.75 4.76 4.81 1cecA1 ASN 139 HB2 -0.03 0.07 0.21 -0.04 2.88 3.09 1cecA1 ASN 139 HB3 0.04 -0.05 -0.14 -0.04 2.79 2.60 1cecA1 ASN 139 HD21 0.32 0.01 -0.27 -0.04 7.03 7.05 1cecA1 ASN 139 HD22 0.20 0.00 -0.40 -0.04 7.74 7.50 1cecA1 GLU 140 H -0.16 0.30 0.12 -0.55 8.60 8.31 1cecA1 GLU 140 HA 0.01 0.04 0.46 -0.75 4.29 4.05 1cecA1 GLU 140 HB2 -0.12 0.07 0.29 -0.04 2.09 2.28 1cecA1 GLU 140 HB3 -0.02 -0.04 0.15 -0.04 1.99 2.03 1cecA1 GLU 140 HG2 -0.32 -0.02 -0.01 -0.04 2.34 1.95 1cecA1 GLU 140 HG3 -0.33 0.02 0.07 -0.04 2.34 2.06 1cecA1 VAL 141 H -0.10 0.38 0.19 -0.55 8.24 8.16 1cecA1 VAL 141 HA -0.15 0.20 0.84 -0.75 4.13 4.27 1cecA1 VAL 141 HB -0.40 0.09 0.01 -0.04 2.12 1.78 1cecA1 VAL 141 HG13 -0.45 -0.04 -0.17 -0.04 0.97 0.27 1cecA1 VAL 141 HG23 -0.95 0.04 -0.44 -0.04 0.95 -0.44 1cecA1 VAL 142 H -0.15 0.33 -0.07 -0.55 8.24 7.81 1cecA1 VAL 142 HA -0.32 -0.06 0.79 -0.75 4.13 3.79 1cecA1 VAL 142 HB -0.80 0.02 -0.03 -0.04 2.12 1.26 1cecA1 VAL 142 HG13 -0.14 0.01 0.02 -0.04 0.97 0.82 1cecA1 VAL 142 HG23 -0.25 0.02 -0.04 -0.04 0.95 0.64 1cecA1 GLU 143 H -0.18 0.13 0.09 -0.55 8.60 8.10 1cecA1 GLU 143 HA -0.12 0.25 0.86 -0.75 4.29 4.53 1cecA1 GLU 143 HB2 -0.21 -0.06 0.02 -0.04 2.09 1.80 1cecA1 GLU 143 HB3 -0.18 0.04 0.13 -0.04 1.99 1.94 1cecA1 GLU 143 HG2 -0.26 0.05 -0.32 -0.04 2.34 1.77 1cecA1 GLU 143 HG3 -0.69 -0.07 -0.07 -0.04 2.34 1.47 1cecA1 PRO 144 HA -0.06 0.08 0.43 -0.51 4.44 4.39 1cecA1 PRO 144 HB2 -0.04 -0.03 0.06 -0.04 2.28 2.23 1cecA1 PRO 144 HB3 -0.04 0.06 0.10 -0.04 2.02 2.10 1cecA1 PRO 144 HG2 -0.04 0.06 0.10 -0.04 2.03 2.11 1cecA1 PRO 144 HG3 -0.05 0.07 0.09 -0.04 2.03 2.10 1cecA1 PRO 144 HD2 -0.08 0.05 0.24 -0.04 3.68 3.85 1cecA1 PRO 144 HD3 -0.07 0.17 0.25 -0.04 3.65 3.96 1cecA1 ASP 145 H -0.08 0.15 -0.07 -0.55 8.40 7.86 1cecA1 ASP 145 HA -0.04 0.24 0.50 -0.75 4.63 4.58 1cecA1 ASP 145 HB2 -0.03 -0.05 0.19 -0.04 2.71 2.79 1cecA1 ASP 145 HB3 -0.03 0.18 -0.02 -0.04 2.70 2.79 1cecA1 SER 146 H -0.02 0.28 0.13 -0.55 8.46 8.31 1cecA1 SER 146 HA 0.00 0.10 0.72 -0.75 4.49 4.56 1cecA1 SER 146 HB2 0.02 0.21 0.12 -0.04 3.95 4.25 1cecA1 SER 146 HB3 0.07 0.01 0.13 -0.04 3.93 4.10 1cecA1 THR 147 H -0.03 0.09 -0.22 -0.55 8.28 7.58 1cecA1 THR 147 HA -0.02 0.15 0.30 -0.75 4.39 4.07 1cecA1 THR 147 HB -0.01 0.08 0.02 -0.04 4.32 4.37 1cecA1 THR 147 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 1cecA1 ARG 148 H -0.07 0.11 -0.12 -0.55 8.46 7.82 1cecA1 ARG 148 HA 0.05 0.16 0.61 -0.75 4.34 4.40 1cecA1 ARG 148 HB2 -0.22 -0.02 0.06 -0.04 1.90 1.68 1cecA1 ARG 148 HB3 0.15 0.10 0.09 -0.04 1.80 2.10 1cecA1 ARG 148 HG2 0.02 0.03 -0.03 -0.04 1.67 1.65 1cecA1 ARG 148 HG3 -0.04 -0.09 0.04 -0.04 1.67 1.54 1cecA1 ARG 148 HD2 0.08 0.18 0.07 -0.04 3.22 3.51 1cecA1 ARG 148 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 1cecA1 TRP 149 H -0.08 0.10 -0.18 -0.55 7.97 7.26 1cecA1 TRP 149 HA 0.15 0.07 0.41 -0.75 4.62 4.50 1cecA1 TRP 149 HB2 -0.43 -0.03 0.01 -0.04 3.23 2.74 1cecA1 TRP 149 HB3 -0.19 0.01 0.06 -0.04 3.23 3.07 1cecA1 TRP 149 HD1 -0.03 -0.09 -0.11 -0.04 7.22 6.95 1cecA1 TRP 149 HE1 0.06 0.51 0.10 -0.04 10.20 10.83 1cecA1 TRP 149 HE3 0.37 -0.05 0.02 -0.04 7.59 7.88 1cecA1 TRP 149 HZ2 0.11 0.01 0.04 -0.04 7.44 7.56 1cecA1 TRP 149 HZ3 0.02 0.01 -0.14 -0.04 7.13 6.97 1cecA1 TRP 149 HH2 0.25 -0.01 -0.11 -0.04 7.19 7.28 1cecA1 ASN 150 H -0.04 0.54 -0.19 -0.55 8.53 8.30 1cecA1 ASN 150 HA -0.44 0.04 0.40 -0.75 4.76 4.00 1cecA1 ASN 150 HB2 -0.06 0.12 0.14 -0.04 2.88 3.04 1cecA1 ASN 150 HB3 -0.09 -0.01 0.02 -0.04 2.79 2.66 1cecA1 ASN 150 HD21 -0.01 0.48 0.15 -0.04 7.03 7.61 1cecA1 ASN 150 HD22 -0.02 -0.09 -0.10 -0.04 7.74 7.48 1cecA1 LYS 151 H -0.02 0.28 -0.32 -0.55 8.42 7.81 1cecA1 LYS 151 HA -0.03 0.06 0.40 -0.75 4.32 4.00 1cecA1 LYS 151 HB2 0.03 0.12 0.21 -0.04 1.87 2.19 1cecA1 LYS 151 HB3 0.07 0.02 0.15 -0.04 1.79 2.00 1cecA1 LYS 151 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.41 1cecA1 LYS 151 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 1cecA1 LYS 151 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 1cecA1 LYS 151 HD3 0.04 -0.00 0.02 -0.04 1.68 1.70 1cecA1 LYS 151 HE2 0.09 0.02 -0.04 -0.04 2.99 3.01 1cecA1 LYS 151 HE3 0.05 -0.02 -0.06 -0.04 2.99 2.93 1cecA1 LEU 152 H 0.13 0.47 -0.03 -0.55 8.37 8.39 1cecA1 LEU 152 HA 0.12 0.01 0.32 -0.75 4.35 4.05 1cecA1 LEU 152 HB2 0.29 0.03 0.10 -0.04 1.64 2.02 1cecA1 LEU 152 HB3 0.45 0.06 0.10 -0.04 1.64 2.21 1cecA1 LEU 152 HG 0.37 0.01 -0.18 -0.04 1.64 1.80 1cecA1 LEU 152 HD13 0.22 -0.00 0.03 -0.04 0.93 1.15 1cecA1 LEU 152 HD23 -0.19 -0.00 -0.09 -0.04 0.89 0.57 1cecA1 MET 153 H -0.42 0.65 -0.23 -0.55 8.47 7.93 1cecA1 MET 153 HA -0.29 -0.01 0.36 -0.75 4.52 3.83 1cecA1 MET 153 HB2 -2.55 0.01 0.07 -0.04 2.15 -0.36 1cecA1 MET 153 HB3 -0.84 0.06 0.10 -0.04 2.03 1.31 1cecA1 MET 153 HG2 -0.33 -0.07 0.01 -0.04 2.63 2.20 1cecA1 MET 153 HG3 -0.62 0.00 -0.04 -0.04 2.56 1.86 1cecA1 MET 153 HE3 -0.23 0.03 -0.06 -0.04 2.10 1.80 1cecA1 LEU 154 H -0.18 0.59 -0.17 -0.55 8.37 8.06 1cecA1 LEU 154 HA -0.08 0.03 0.43 -0.75 4.35 3.97 1cecA1 LEU 154 HB2 -0.06 0.12 0.21 -0.04 1.64 1.87 1cecA1 LEU 154 HB3 -0.04 -0.06 0.05 -0.04 1.64 1.56 1cecA1 LEU 154 HG -0.13 0.14 0.11 -0.04 1.64 1.72 1cecA1 LEU 154 HD13 -0.04 -0.03 -0.01 -0.04 0.93 0.80 1cecA1 LEU 154 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.75 1cecA1 GLU 155 H -0.01 0.49 -0.15 -0.55 8.60 8.39 1cecA1 GLU 155 HA 0.02 0.01 0.36 -0.75 4.29 3.93 1cecA1 GLU 155 HB2 0.09 0.13 0.13 -0.04 2.09 2.39 1cecA1 GLU 155 HB3 0.07 -0.06 -0.02 -0.04 1.99 1.94 1cecA1 GLU 155 HG2 0.04 -0.04 0.01 -0.04 2.34 2.31 1cecA1 GLU 155 HG3 0.03 0.14 0.04 -0.04 2.34 2.50 1cecA1 CYS 156 H 0.06 0.53 -0.21 -0.55 8.50 8.34 1cecA1 CYS 156 HA 0.09 -0.02 0.51 -0.75 4.58 4.41 1cecA1 CYS 156 HB2 0.30 0.04 0.08 -0.04 2.97 3.35 1cecA1 CYS 156 HB3 0.10 0.10 0.11 -0.04 2.97 3.24 1cecA1 ILE 157 H -0.03 0.60 -0.08 -0.55 8.25 8.19 1cecA1 ILE 157 HA -0.04 0.02 0.35 -0.75 4.18 3.76 1cecA1 ILE 157 HB -0.04 0.07 0.13 -0.04 1.89 2.01 1cecA1 ILE 157 HG12 -0.08 0.53 0.13 -0.04 1.49 2.03 1cecA1 ILE 157 HG13 -0.07 -0.05 -0.05 -0.04 1.21 1.00 1cecA1 ILE 157 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.72 1cecA1 ILE 157 HD13 -0.07 -0.03 -0.06 -0.04 0.88 0.68 1cecA1 LYS 158 H -0.01 0.52 -0.14 -0.55 8.42 8.24 1cecA1 LYS 158 HA -0.00 0.02 0.34 -0.75 4.32 3.92 1cecA1 LYS 158 HB2 0.00 0.12 0.14 -0.04 1.87 2.09 1cecA1 LYS 158 HB3 0.02 0.09 0.13 -0.04 1.79 1.98 1cecA1 LYS 158 HG2 0.01 -0.02 -0.14 -0.04 1.46 1.27 1cecA1 LYS 158 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1cecA1 LYS 158 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1cecA1 LYS 158 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.60 1cecA1 LYS 158 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1cecA1 LYS 158 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1cecA1 ALA 159 H 0.03 0.54 -0.14 -0.55 8.40 8.28 1cecA1 ALA 159 HA 0.04 -0.02 0.37 -0.75 4.34 3.98 1cecA1 ALA 159 HB3 0.07 0.01 0.11 -0.04 1.41 1.55 1cecA1 ILE 160 H 0.04 0.52 -0.20 -0.55 8.25 8.07 1cecA1 ILE 160 HA 0.09 -0.03 0.39 -0.75 4.18 3.88 1cecA1 ILE 160 HB 0.02 0.14 0.17 -0.04 1.89 2.17 1cecA1 ILE 160 HG12 0.21 -0.05 -0.13 -0.04 1.49 1.48 1cecA1 ILE 160 HG13 0.08 0.13 0.03 -0.04 1.21 1.42 1cecA1 ILE 160 HG23 0.09 0.01 -0.08 -0.04 0.93 0.90 1cecA1 ILE 160 HD13 -0.02 -0.03 -0.08 -0.04 0.88 0.71 1cecA1 ARG 161 H -0.00 0.75 -0.04 -0.55 8.46 8.62 1cecA1 ARG 161 HA -0.05 0.18 0.10 -0.75 4.34 3.82 1cecA1 ARG 161 HB2 -0.02 0.04 0.07 -0.04 1.90 1.95 1cecA1 ARG 161 HB3 -0.03 -0.08 -0.03 -0.04 1.80 1.62 1cecA1 ARG 161 HG2 -0.04 0.12 -0.01 -0.04 1.67 1.70 1cecA1 ARG 161 HG3 -0.04 -0.09 -0.05 -0.04 1.67 1.45 1cecA1 ARG 161 HD2 -0.08 -0.05 0.08 -0.04 3.22 3.12 1cecA1 ARG 161 HD3 -0.08 0.16 -0.01 -0.04 3.22 3.25 1cecA1 GLU 162 H 0.01 0.42 -0.45 -0.55 8.60 8.03 1cecA1 GLU 162 HA -0.01 -0.03 0.41 -0.75 4.29 3.91 1cecA1 GLU 162 HB2 0.02 0.26 0.19 -0.04 2.09 2.51 1cecA1 GLU 162 HB3 0.01 -0.08 0.02 -0.04 1.99 1.90 1cecA1 GLU 162 HG2 0.01 -0.08 0.03 -0.04 2.34 2.26 1cecA1 GLU 162 HG3 0.01 0.04 0.01 -0.04 2.34 2.35 1cecA1 ILE 163 H 0.02 0.38 -0.18 -0.55 8.25 7.91 1cecA1 ILE 163 HA -0.00 0.04 0.51 -0.75 4.18 3.97 1cecA1 ILE 163 HB 0.04 0.11 0.14 -0.04 1.89 2.14 1cecA1 ILE 163 HG12 0.02 -0.07 -0.02 -0.04 1.49 1.38 1cecA1 ILE 163 HG13 0.03 0.09 0.08 -0.04 1.21 1.37 1cecA1 ILE 163 HG23 0.01 -0.03 -0.18 -0.04 0.93 0.69 1cecA1 ILE 163 HD13 0.06 -0.04 0.05 -0.04 0.88 0.91 1cecA1 ASP 164 H -0.02 0.71 0.05 -0.55 8.40 8.60 1cecA1 ASP 164 HA -0.07 0.07 0.82 -0.75 4.63 4.70 1cecA1 ASP 164 HB2 -0.02 0.06 -0.17 -0.04 2.71 2.54 1cecA1 ASP 164 HB3 -0.05 -0.00 0.11 -0.04 2.70 2.71 1cecA1 SER 165 H -0.11 0.17 0.08 -0.55 8.46 8.05 1cecA1 SER 165 HA -0.12 0.13 0.40 -0.75 4.49 4.15 1cecA1 SER 165 HB2 -0.11 -0.04 0.09 -0.04 3.95 3.86 1cecA1 SER 165 HB3 -0.08 0.08 0.09 -0.04 3.93 3.98 1cecA1 THR 166 H -0.28 0.02 -0.22 -0.55 8.28 7.24 1cecA1 THR 166 HA -1.07 0.29 1.08 -0.75 4.39 3.93 1cecA1 THR 166 HB -0.99 0.03 0.12 -0.04 4.32 3.43 1cecA1 THR 166 HG23 -0.51 -0.02 -0.17 -0.04 1.22 0.47 1cecA1 MET 167 H -0.28 0.10 -0.18 -0.55 8.47 7.56 1cecA1 MET 167 HA -0.23 0.11 0.42 -0.75 4.52 4.07 1cecA1 MET 167 HB2 -0.26 -0.02 0.05 -0.04 2.15 1.87 1cecA1 MET 167 HB3 -0.25 -0.02 -0.04 -0.04 2.03 1.67 1cecA1 MET 167 HG2 -0.95 -0.09 -0.13 -0.04 2.63 1.42 1cecA1 MET 167 HG3 -0.37 0.05 0.07 -0.04 2.56 2.27 1cecA1 MET 167 HE3 -0.11 0.09 0.03 -0.04 2.10 2.08 1cecA1 TRP 168 H 0.09 0.17 0.22 -0.55 7.97 7.90 1cecA1 TRP 168 HA 0.01 0.26 0.64 -0.75 4.62 4.77 1cecA1 TRP 168 HB2 -0.12 -0.01 0.16 -0.04 3.23 3.21 1cecA1 TRP 168 HB3 -0.00 -0.05 -0.13 -0.04 3.23 3.00 1cecA1 TRP 168 HD1 -0.06 0.06 0.07 -0.04 7.22 7.25 1cecA1 TRP 168 HE1 0.10 -0.01 0.00 -0.04 10.20 10.25 1cecA1 TRP 168 HE3 -0.14 -0.01 -0.47 -0.04 7.59 6.93 1cecA1 TRP 168 HZ2 -0.02 -0.03 -0.00 -0.04 7.44 7.35 1cecA1 TRP 168 HZ3 -0.14 0.16 -0.12 -0.04 7.13 6.99 1cecA1 TRP 168 HH2 -0.15 0.02 0.06 -0.04 7.19 7.08 1cecA1 LEU 169 H 0.13 0.68 0.34 -0.55 8.37 8.98 1cecA1 LEU 169 HA 0.14 0.25 0.97 -0.75 4.35 4.95 1cecA1 LEU 169 HB2 -0.02 -0.00 0.15 -0.04 1.64 1.73 1cecA1 LEU 169 HB3 -0.02 -0.10 0.01 -0.04 1.64 1.49 1cecA1 LEU 169 HG -0.06 0.27 -0.19 -0.04 1.64 1.62 1cecA1 LEU 169 HD13 -0.06 -0.03 -0.05 -0.04 0.93 0.76 1cecA1 LEU 169 HD23 -0.02 -0.00 -0.16 -0.04 0.89 0.67 1cecA1 TYR 170 H 0.31 0.76 0.38 -0.55 8.29 9.19 1cecA1 TYR 170 HA 0.01 0.33 0.88 -0.75 4.56 5.02 1cecA1 TYR 170 HB2 0.06 -0.07 0.06 -0.04 3.06 3.07 1cecA1 TYR 170 HB3 0.10 -0.06 -0.14 -0.04 2.98 2.84 1cecA1 TYR 170 HD2 -0.11 -0.04 -0.40 -0.04 7.15 6.55 1cecA1 TYR 170 HE2 -1.03 0.03 -0.26 -0.04 6.85 5.56 1cecA1 ILE 171 H -0.03 0.77 0.34 -0.55 8.25 8.79 1cecA1 ILE 171 HA 0.26 0.03 0.99 -0.75 4.18 4.70 1cecA1 ILE 171 HB -0.12 0.08 0.08 -0.04 1.89 1.89 1cecA1 ILE 171 HG12 0.04 -0.02 -0.07 -0.04 1.49 1.39 1cecA1 ILE 171 HG13 0.09 -0.01 -0.40 -0.04 1.21 0.85 1cecA1 ILE 171 HG23 0.21 -0.01 -0.14 -0.04 0.93 0.95 1cecA1 ILE 171 HD13 -0.07 0.04 -0.17 -0.04 0.88 0.64 1cecA1 GLY 172 H 0.35 0.16 0.19 -0.55 8.43 8.58 1cecA1 GLY 172 HA2 0.22 0.31 0.99 -0.51 4.01 5.02 1cecA1 GLY 172 HA3 0.15 0.02 0.29 -0.51 4.01 3.96 1cecA1 GLY 173 H 0.11 0.19 0.09 -0.55 8.43 8.28 1cecA1 GLY 173 HA2 0.33 0.15 0.55 -0.51 4.01 4.53 1cecA1 GLY 173 HA3 0.09 0.05 0.18 -0.51 4.01 3.82 1cecA1 ASN 174 H 0.07 0.15 0.06 -0.55 8.53 8.26 1cecA1 ASN 174 HA -0.15 0.05 0.31 -0.75 4.76 4.22 1cecA1 ASN 174 HB2 0.01 -0.00 0.01 -0.04 2.88 2.86 1cecA1 ASN 174 HB3 -0.04 0.05 -0.03 -0.04 2.79 2.73 1cecA1 ASN 174 HD21 -0.10 0.53 -0.22 -0.04 7.03 7.20 1cecA1 ASN 174 HD22 -0.06 -0.07 -0.26 -0.04 7.74 7.32 1cecA1 ASN 175 H -0.21 0.00 0.15 -0.55 8.53 7.93 1cecA1 ASN 175 HA -0.39 -0.01 0.52 -0.75 4.76 4.13 1cecA1 ASN 175 HB2 -0.07 0.07 -0.10 -0.04 2.88 2.74 1cecA1 ASN 175 HB3 -0.09 0.01 0.18 -0.04 2.79 2.85 1cecA1 ASN 175 HD21 -0.07 0.08 -0.04 -0.04 7.03 6.96 1cecA1 ASN 175 HD22 -0.06 -0.01 -0.10 -0.04 7.74 7.53 1cecA1 TYR 176 H -0.27 0.65 0.18 -0.55 8.29 8.30 1cecA1 TYR 176 HA -0.05 0.09 0.34 -0.75 4.56 4.19 1cecA1 TYR 176 HB2 0.02 0.19 0.04 -0.04 3.06 3.27 1cecA1 TYR 176 HB3 0.08 -0.02 0.11 -0.04 2.98 3.12 1cecA1 TYR 176 HD2 -0.04 0.05 -0.10 -0.04 7.15 7.02 1cecA1 TYR 176 HE2 -0.05 -0.02 -0.08 -0.04 6.85 6.66 1cecA1 ASN 177 H -0.05 0.33 -0.23 -0.55 8.53 8.04 1cecA1 ASN 177 HA -0.00 -0.03 0.23 -0.75 4.76 4.20 1cecA1 ASN 177 HB2 -0.67 0.05 0.00 -0.04 2.88 2.22 1cecA1 ASN 177 HB3 -0.12 0.06 -0.02 -0.04 2.79 2.67 1cecA1 ASN 177 HD21 -0.06 0.15 -0.06 -0.04 7.03 7.02 1cecA1 ASN 177 HD22 -0.04 0.26 -0.08 -0.04 7.74 7.84 1cecA1 SER 178 H 0.03 0.39 -0.24 -0.55 8.46 8.08 1cecA1 SER 178 HA 0.13 0.18 0.54 -0.75 4.49 4.59 1cecA1 SER 178 HB2 0.05 0.19 0.12 -0.04 3.95 4.26 1cecA1 SER 178 HB3 0.01 0.04 0.09 -0.04 3.93 4.03 1cecA1 PRO 179 HA -0.05 0.15 0.57 -0.51 4.44 4.59 1cecA1 PRO 179 HB2 -0.17 -0.03 0.07 -0.04 2.28 2.10 1cecA1 PRO 179 HB3 -0.45 0.09 0.16 -0.04 2.02 1.77 1cecA1 PRO 179 HG2 0.06 -0.01 0.16 -0.04 2.03 2.20 1cecA1 PRO 179 HG3 0.25 0.09 0.16 -0.04 2.03 2.48 1cecA1 PRO 179 HD2 0.13 -0.01 0.33 -0.04 3.68 4.09 1cecA1 PRO 179 HD3 0.35 0.44 0.36 -0.04 3.65 4.76 1cecA1 ASP 180 H -0.00 0.12 -0.30 -0.55 8.40 7.67 1cecA1 ASP 180 HA -0.05 0.20 0.71 -0.75 4.63 4.74 1cecA1 ASP 180 HB2 -0.01 0.02 0.13 -0.04 2.71 2.81 1cecA1 ASP 180 HB3 -0.01 0.05 0.05 -0.04 2.70 2.75 1cecA1 GLU 181 H -0.04 0.44 -0.45 -0.55 8.60 8.01 1cecA1 GLU 181 HA -0.04 0.19 0.79 -0.75 4.29 4.48 1cecA1 GLU 181 HB2 -0.01 0.21 0.02 -0.04 2.09 2.27 1cecA1 GLU 181 HB3 -0.01 -0.25 0.11 -0.04 1.99 1.80 1cecA1 GLU 181 HG2 -0.02 -0.08 -0.21 -0.04 2.34 1.99 1cecA1 GLU 181 HG3 -0.03 0.15 -0.25 -0.04 2.34 2.17 1cecA1 LEU 182 H -0.18 0.30 -0.27 -0.55 8.37 7.68 1cecA1 LEU 182 HA -0.28 0.04 0.36 -0.75 4.35 3.72 1cecA1 LEU 182 HB2 -0.64 0.08 0.08 -0.04 1.64 1.12 1cecA1 LEU 182 HB3 -1.99 0.05 -0.02 -0.04 1.64 -0.35 1cecA1 LEU 182 HG -0.15 -0.01 0.04 -0.04 1.64 1.48 1cecA1 LEU 182 HD13 -0.16 0.03 -0.03 -0.04 0.93 0.72 1cecA1 LEU 182 HD23 -0.06 0.03 0.01 -0.04 0.89 0.83 1cecA1 LYS 183 H -0.18 0.13 -0.30 -0.55 8.42 7.52 1cecA1 LYS 183 HA 0.16 0.12 0.26 -0.75 4.32 4.11 1cecA1 LYS 183 HB2 0.07 0.02 0.07 -0.04 1.87 1.98 1cecA1 LYS 183 HB3 0.07 0.01 0.05 -0.04 1.79 1.88 1cecA1 LYS 183 HG2 -0.03 0.08 -0.09 -0.04 1.46 1.38 1cecA1 LYS 183 HG3 -0.00 -0.01 -0.28 -0.04 1.46 1.12 1cecA1 LYS 183 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1cecA1 LYS 183 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1cecA1 LYS 183 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1cecA1 LYS 183 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.90 1cecA1 ASN 184 H -0.05 0.26 -0.81 -0.55 8.53 7.38 1cecA1 ASN 184 HA 0.01 0.20 0.80 -0.75 4.76 5.01 1cecA1 ASN 184 HB2 -0.00 0.08 0.07 -0.04 2.88 2.99 1cecA1 ASN 184 HB3 0.00 -0.18 0.14 -0.04 2.79 2.72 1cecA1 ASN 184 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 1cecA1 ASN 184 HD22 -0.02 -0.05 0.03 -0.04 7.74 7.67 1cecA1 LEU 185 H -0.01 0.55 -0.16 -0.55 8.37 8.21 1cecA1 LEU 185 HA 0.02 -0.08 0.56 -0.75 4.35 4.10 1cecA1 LEU 185 HB2 0.07 0.18 0.06 -0.04 1.64 1.91 1cecA1 LEU 185 HB3 0.11 0.07 -0.04 -0.04 1.64 1.74 1cecA1 LEU 185 HG 0.08 -0.06 -0.02 -0.04 1.64 1.60 1cecA1 LEU 185 HD13 0.22 0.00 -0.16 -0.04 0.93 0.95 1cecA1 LEU 185 HD23 0.21 0.00 -0.11 -0.04 0.89 0.96 1cecA1 ALA 186 H -0.04 -0.00 0.11 -0.55 8.40 7.92 1cecA1 ALA 186 HA 0.01 0.04 0.39 -0.75 4.34 4.03 1cecA1 ALA 186 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.37 1cecA1 ASP 187 H 0.02 0.05 0.12 -0.55 8.40 8.04 1cecA1 ASP 187 HA 0.06 0.12 0.42 -0.75 4.63 4.48 1cecA1 ASP 187 HB2 0.01 -0.07 0.13 -0.04 2.71 2.74 1cecA1 ASP 187 HB3 0.01 -0.00 -0.11 -0.04 2.70 2.56 1cecA1 ILE 188 H 0.10 0.27 0.04 -0.55 8.25 8.10 1cecA1 ILE 188 HA 0.02 0.14 0.78 -0.75 4.18 4.36 1cecA1 ILE 188 HB 0.10 0.03 0.13 -0.04 1.89 2.11 1cecA1 ILE 188 HG12 0.01 -0.01 -0.27 -0.04 1.49 1.18 1cecA1 ILE 188 HG13 0.14 0.15 -0.16 -0.04 1.21 1.30 1cecA1 ILE 188 HG23 -0.02 -0.00 -0.15 -0.04 0.93 0.72 1cecA1 ILE 188 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.77 1cecA1 ASP 189 H 0.00 0.17 -0.08 -0.55 8.40 7.95 1cecA1 ASP 189 HA 0.00 0.13 0.69 -0.75 4.63 4.70 1cecA1 ASP 189 HB2 -0.01 0.02 0.07 -0.04 2.71 2.75 1cecA1 ASP 189 HB3 -0.00 0.00 0.06 -0.04 2.70 2.72 1cecA1 ASP 190 H -0.01 0.50 0.09 -0.55 8.40 8.43 1cecA1 ASP 190 HA -0.03 0.04 0.47 -0.75 4.63 4.35 1cecA1 ASP 190 HB2 -0.02 0.06 -0.39 -0.04 2.71 2.32 1cecA1 ASP 190 HB3 -0.03 0.03 -0.17 -0.04 2.70 2.49 1cecA1 ASP 191 H -0.09 0.16 0.12 -0.55 8.40 8.05 1cecA1 ASP 191 HA -0.20 0.20 0.70 -0.75 4.63 4.57 1cecA1 ASP 191 HB2 -0.46 0.02 0.10 -0.04 2.71 2.32 1cecA1 ASP 191 HB3 -0.60 0.05 0.11 -0.04 2.70 2.22 1cecA1 TYR 192 H -0.15 0.05 -0.17 -0.55 8.29 7.47 1cecA1 TYR 192 HA -1.55 0.27 0.95 -0.75 4.56 3.47 1cecA1 TYR 192 HB2 -0.55 0.05 0.05 -0.04 3.06 2.58 1cecA1 TYR 192 HB3 -1.32 0.03 -0.06 -0.04 2.98 1.59 1cecA1 TYR 192 HD2 -1.12 -0.02 0.01 -0.04 7.15 5.98 1cecA1 TYR 192 HE2 -0.20 -0.03 -0.01 -0.04 6.85 6.57 1cecA1 ILE 193 H -0.07 0.34 -0.26 -0.55 8.25 7.71 1cecA1 ILE 193 HA -0.01 0.29 1.06 -0.75 4.18 4.76 1cecA1 ILE 193 HB -0.12 0.05 0.01 -0.04 1.89 1.79 1cecA1 ILE 193 HG12 -0.09 -0.17 -0.47 -0.04 1.49 0.72 1cecA1 ILE 193 HG13 -0.07 0.01 -0.12 -0.04 1.21 0.98 1cecA1 ILE 193 HG23 -0.53 -0.02 -0.14 -0.04 0.93 0.21 1cecA1 ILE 193 HD13 -0.08 0.02 -0.09 -0.04 0.88 0.69 1cecA1 VAL 194 H -0.20 0.68 0.40 -0.55 8.24 8.56 1cecA1 VAL 194 HA -0.08 0.18 0.79 -0.75 4.13 4.27 1cecA1 VAL 194 HB -1.36 -0.09 -0.05 -0.04 2.12 0.59 1cecA1 VAL 194 HG13 -0.34 -0.00 -0.35 -0.04 0.97 0.23 1cecA1 VAL 194 HG23 -0.38 0.00 -0.25 -0.04 0.95 0.28 1cecA1 TYR 195 H 0.24 0.72 0.25 -0.55 8.29 8.95 1cecA1 TYR 195 HA 0.14 0.23 1.05 -0.75 4.56 5.22 1cecA1 TYR 195 HB2 0.27 0.07 0.19 -0.04 3.06 3.55 1cecA1 TYR 195 HB3 0.15 -0.03 0.07 -0.04 2.98 3.13 1cecA1 TYR 195 HD2 0.16 0.08 0.01 -0.04 7.15 7.35 1cecA1 TYR 195 HE2 0.12 0.02 -0.06 -0.04 6.85 6.89 1cecA1 ASN 196 H 0.27 0.56 0.15 -0.55 8.53 8.96 1cecA1 ASN 196 HA 0.34 0.43 0.94 -0.75 4.76 5.73 1cecA1 ASN 196 HB2 0.41 -0.01 -0.25 -0.04 2.88 2.98 1cecA1 ASN 196 HB3 0.26 -0.08 -0.29 -0.04 2.79 2.64 1cecA1 ASN 196 HD21 0.11 -0.04 -0.28 -0.04 7.03 6.78 1cecA1 ASN 196 HD22 0.07 -0.06 -0.28 -0.04 7.74 7.43 1cecA1 PHE 197 H -0.02 0.51 0.46 -0.55 8.34 8.74 1cecA1 PHE 197 HA 0.00 0.17 0.59 -0.75 4.62 4.62 1cecA1 PHE 197 HB2 0.11 0.03 0.06 -0.04 3.15 3.31 1cecA1 PHE 197 HB3 0.08 0.00 -0.14 -0.04 3.06 2.96 1cecA1 PHE 197 HD2 0.22 0.12 -0.18 -0.04 7.28 7.39 1cecA1 PHE 197 HE2 0.18 -0.01 -0.16 -0.04 7.38 7.35 1cecA1 PHE 197 HZ 0.02 0.03 -0.12 -0.04 7.32 7.21 1cecA1 HIS 198 H 0.18 0.70 0.36 -0.55 8.41 9.11 1cecA1 HIS 198 HA 0.05 0.10 0.91 -0.75 4.63 4.93 1cecA1 HIS 198 HB2 0.19 0.14 0.12 -0.04 3.26 3.67 1cecA1 HIS 198 HB3 0.14 -0.05 0.08 -0.04 3.20 3.32 1cecA1 HIS 198 HD2 0.07 -0.05 -0.22 -0.04 6.97 6.73 1cecA1 HIS 198 HE1 0.07 -0.08 -0.17 -0.04 7.75 7.53 1cecA1 PHE 199 H 0.07 0.69 0.28 -0.55 8.34 8.82 1cecA1 PHE 199 HA 0.21 0.03 0.77 -0.75 4.62 4.88 1cecA1 PHE 199 HB2 0.36 0.09 -0.21 -0.04 3.15 3.35 1cecA1 PHE 199 HB3 -0.03 0.01 0.14 -0.04 3.06 3.14 1cecA1 PHE 199 HD2 0.03 0.05 -0.10 -0.04 7.28 7.21 1cecA1 PHE 199 HE2 -0.01 0.06 -0.18 -0.04 7.38 7.21 1cecA1 PHE 199 HZ 0.08 -0.04 0.03 -0.04 7.32 7.35 1cecA1 TYR 200 H 0.03 0.14 0.04 -0.55 8.29 7.95 1cecA1 TYR 200 HA 0.20 0.27 0.83 -0.75 4.56 5.11 1cecA1 TYR 200 HB2 0.09 -0.03 -0.01 -0.04 3.06 3.06 1cecA1 TYR 200 HB3 0.17 -0.02 0.11 -0.04 2.98 3.20 1cecA1 TYR 200 HD2 0.12 0.11 -0.09 -0.04 7.15 7.26 1cecA1 TYR 200 HE2 -0.25 0.03 -0.21 -0.04 6.85 6.38 1cecA1 ASN 201 H -0.59 0.13 -0.05 -0.55 8.53 7.48 1cecA1 ASN 201 HA 0.10 -0.13 0.51 -0.75 4.76 4.48 1cecA1 ASN 201 HB2 -0.59 0.08 0.03 -0.04 2.88 2.37 1cecA1 ASN 201 HB3 -0.00 0.01 0.02 -0.04 2.79 2.77 1cecA1 ASN 201 HD21 -0.05 0.06 0.02 -0.04 7.03 7.02 1cecA1 ASN 201 HD22 0.01 -0.06 0.05 -0.04 7.74 7.70 1cecA1 PRO 202 HA 0.23 0.04 0.40 -0.51 4.44 4.60 1cecA1 PRO 202 HB2 0.40 -0.12 -0.02 -0.04 2.28 2.49 1cecA1 PRO 202 HB3 0.24 0.08 0.03 -0.04 2.02 2.33 1cecA1 PRO 202 HG2 0.25 0.04 0.02 -0.04 2.03 2.31 1cecA1 PRO 202 HG3 0.25 0.05 0.01 -0.04 2.03 2.30 1cecA1 PRO 202 HD2 0.50 0.01 0.19 -0.04 3.68 4.33 1cecA1 PRO 202 HD3 0.59 0.22 0.37 -0.04 3.65 4.79 1cecA1 PHE 203 H 0.25 0.15 0.14 -0.55 8.34 8.33 1cecA1 PHE 203 HA -0.07 0.34 0.36 -0.75 4.62 4.50 1cecA1 PHE 203 HB2 -0.19 0.04 0.08 -0.04 3.15 3.04 1cecA1 PHE 203 HB3 -0.43 -0.04 0.06 -0.04 3.06 2.60 1cecA1 PHE 203 HD2 -1.21 0.02 -0.15 -0.04 7.28 5.89 1cecA1 PHE 203 HE2 -0.62 -0.03 -0.08 -0.04 7.38 6.62 1cecA1 PHE 203 HZ -0.26 -0.03 -0.04 -0.04 7.32 6.95 1cecA1 PHE 204 H 0.31 0.09 -0.18 -0.55 8.34 8.00 1cecA1 PHE 204 HA -0.10 0.13 0.53 -0.75 4.62 4.43 1cecA1 PHE 204 HB2 -0.32 0.00 -0.02 -0.04 3.15 2.77 1cecA1 PHE 204 HB3 -0.00 0.07 0.06 -0.04 3.06 3.15 1cecA1 PHE 204 HD2 -0.02 0.01 -0.04 -0.04 7.28 7.18 1cecA1 PHE 204 HE2 0.07 -0.04 -0.24 -0.04 7.38 7.13 1cecA1 PHE 204 HZ 0.10 -0.01 -0.10 -0.04 7.32 7.27 1cecA1 PHE 205 H 0.35 0.31 -0.40 -0.55 8.34 8.04 1cecA1 PHE 205 HA 0.12 0.17 0.81 -0.75 4.62 4.96 1cecA1 PHE 205 HB2 0.22 -0.04 -0.08 -0.04 3.15 3.21 1cecA1 PHE 205 HB3 0.12 0.11 0.08 -0.04 3.06 3.33 1cecA1 PHE 205 HD2 -0.13 0.03 -0.24 -0.04 7.28 6.91 1cecA1 PHE 205 HE2 -0.24 0.01 -0.14 -0.04 7.38 6.96 1cecA1 PHE 205 HZ 0.05 -0.01 -0.44 -0.04 7.32 6.88 1cecA1 THR 206 H -0.06 0.53 0.05 -0.55 8.28 8.24 1cecA1 THR 206 HA -0.79 0.02 0.40 -0.75 4.39 3.26 1cecA1 THR 206 HB -0.17 0.24 0.27 -0.04 4.32 4.62 1cecA1 THR 206 HG23 -0.45 -0.03 -0.26 -0.04 1.22 0.44 1cecA1 HIS 207 H -0.35 0.40 -0.31 -0.55 8.41 7.61 1cecA1 HIS 207 HA -0.41 0.17 0.81 -0.75 4.63 4.45 1cecA1 HIS 207 HB2 -1.55 0.14 0.08 -0.04 3.26 1.88 1cecA1 HIS 207 HB3 -0.73 -0.17 0.16 -0.04 3.20 2.42 1cecA1 HIS 207 HD2 0.30 -0.09 -0.06 -0.04 6.97 7.08 1cecA1 HIS 207 HE1 -0.56 0.03 -0.10 -0.04 7.75 7.08 1cecA1 GLN 208 H -0.36 0.37 -0.41 -0.55 8.47 7.52 1cecA1 GLN 208 HA -0.12 -0.04 0.38 -0.75 4.36 3.83 1cecA1 GLN 208 HB2 -0.14 0.18 0.16 -0.04 2.15 2.32 1cecA1 GLN 208 HB3 -0.09 0.27 0.25 -0.04 2.02 2.41 1cecA1 GLN 208 HG2 -0.38 0.07 0.06 -0.04 2.40 2.12 1cecA1 GLN 208 HG3 -0.24 -0.06 -0.07 -0.04 2.39 1.97 1cecA1 GLN 208 HE21 0.04 0.28 0.21 -0.04 6.97 7.47 1cecA1 GLN 208 HE22 -0.58 0.46 0.22 -0.04 7.69 7.75 1cecA1 LYS 209 H -0.18 0.13 0.19 -0.55 8.42 8.00 1cecA1 LYS 209 HA -0.24 0.10 0.17 -0.75 4.32 3.59 1cecA1 LYS 209 HB2 -0.27 0.17 -0.27 -0.04 1.87 1.45 1cecA1 LYS 209 HB3 -0.29 -0.04 0.10 -0.04 1.79 1.52 1cecA1 LYS 209 HG2 -0.19 0.05 -0.11 -0.04 1.46 1.17 1cecA1 LYS 209 HG3 -0.20 -0.02 -0.29 -0.04 1.46 0.90 1cecA1 LYS 209 HD2 -0.16 0.00 -0.25 -0.04 1.69 1.24 1cecA1 LYS 209 HD3 -0.16 -0.01 -0.12 -0.04 1.68 1.35 1cecA1 LYS 209 HE2 -0.16 -0.08 -0.45 -0.04 2.99 2.26 1cecA1 LYS 209 HE3 -0.11 -0.03 -0.14 -0.04 2.99 2.66 1cecA1 ALA 210 H -0.44 0.45 -0.24 -0.55 8.40 7.62 1cecA1 ALA 210 HA -0.95 0.04 0.41 -0.75 4.34 3.08 1cecA1 ALA 210 HB3 -1.49 -0.03 0.06 -0.04 1.41 -0.09 1cecA1 HIS 211 H -0.49 0.18 0.20 -0.55 8.41 7.75 1cecA1 HIS 211 HA -0.10 0.13 0.29 -0.75 4.63 4.19 1cecA1 HIS 211 HB2 0.21 -0.07 0.09 -0.04 3.26 3.45 1cecA1 HIS 211 HB3 0.10 0.01 -0.01 -0.04 3.20 3.26 1cecA1 HIS 211 HD2 0.09 -0.05 0.04 -0.04 6.97 7.00 1cecA1 HIS 211 HE1 -0.03 0.01 0.01 -0.04 7.75 7.69 1cecA1 TRP 212 H -0.13 0.03 -0.33 -0.55 7.97 6.99 1cecA1 TRP 212 HA 0.09 0.18 0.54 -0.75 4.62 4.67 1cecA1 TRP 212 HB2 0.06 0.01 0.06 -0.04 3.23 3.33 1cecA1 TRP 212 HB3 0.08 -0.00 -0.00 -0.04 3.23 3.26 1cecA1 TRP 212 HD1 0.07 -0.02 -0.28 -0.04 7.22 6.94 1cecA1 TRP 212 HE1 0.18 0.02 -0.11 -0.04 10.20 10.25 1cecA1 TRP 212 HE3 0.12 -0.02 -0.02 -0.04 7.59 7.62 1cecA1 TRP 212 HZ2 0.15 0.06 -0.07 -0.04 7.44 7.54 1cecA1 TRP 212 HZ3 0.10 -0.01 -0.04 -0.04 7.13 7.14 1cecA1 TRP 212 HH2 0.28 0.08 -0.06 -0.04 7.19 7.44 1cecA1 SER 213 H -0.41 0.52 -0.43 -0.55 8.46 7.60 1cecA1 SER 213 HA 0.12 0.18 0.97 -0.75 4.49 5.00 1cecA1 SER 213 HB2 -0.02 0.07 0.00 -0.04 3.95 3.96 1cecA1 SER 213 HB3 -0.18 0.10 0.15 -0.04 3.93 3.96 1cecA1 GLU 214 H 0.13 0.24 0.07 -0.55 8.60 8.49 1cecA1 GLU 214 HA 0.09 0.16 0.32 -0.75 4.29 4.11 1cecA1 GLU 214 HB2 0.15 0.07 0.11 -0.04 2.09 2.38 1cecA1 GLU 214 HB3 0.22 -0.06 0.11 -0.04 1.99 2.22 1cecA1 GLU 214 HG2 0.31 -0.01 -0.12 -0.04 2.34 2.48 1cecA1 GLU 214 HG3 0.17 0.05 0.01 -0.04 2.34 2.52 1cecA1 SER 215 H 0.16 0.09 -0.10 -0.55 8.46 8.07 1cecA1 SER 215 HA -0.41 0.13 0.35 -0.75 4.49 3.81 1cecA1 SER 215 HB2 0.27 0.04 -0.01 -0.04 3.95 4.21 1cecA1 SER 215 HB3 0.38 0.05 0.06 -0.04 3.93 4.38 1cecA1 ALA 216 H 0.16 0.05 -0.34 -0.55 8.40 7.72 1cecA1 ALA 216 HA 0.28 0.04 0.46 -0.75 4.34 4.38 1cecA1 ALA 216 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 1cecA1 MET 217 H -0.04 0.63 -0.14 -0.55 8.47 8.37 1cecA1 MET 217 HA -0.10 0.00 0.37 -0.75 4.52 4.04 1cecA1 MET 217 HB2 -0.04 0.17 -0.00 -0.04 2.15 2.23 1cecA1 MET 217 HB3 0.01 0.01 0.07 -0.04 2.03 2.08 1cecA1 MET 217 HG2 0.03 -0.02 -0.12 -0.04 2.63 2.48 1cecA1 MET 217 HG3 0.00 -0.04 -0.01 -0.04 2.56 2.48 1cecA1 MET 217 HE3 0.07 -0.04 -0.08 -0.04 2.10 2.01 1cecA1 ALA 218 H -0.08 0.50 -0.14 -0.55 8.40 8.13 1cecA1 ALA 218 HA 0.03 0.06 0.43 -0.75 4.34 4.11 1cecA1 ALA 218 HB3 -0.08 -0.02 0.05 -0.04 1.41 1.33 1cecA1 TYR 219 H -0.29 0.45 -0.09 -0.55 8.29 7.81 1cecA1 TYR 219 HA -1.60 0.01 0.38 -0.75 4.56 2.60 1cecA1 TYR 219 HB2 -1.05 0.00 0.12 -0.04 3.06 2.10 1cecA1 TYR 219 HB3 -0.50 -0.03 0.15 -0.04 2.98 2.57 1cecA1 TYR 219 HD2 -0.81 0.00 0.01 -0.04 7.15 6.30 1cecA1 TYR 219 HE2 -0.29 0.02 -0.10 -0.04 6.85 6.43 1cecA1 ASN 220 H -0.21 0.45 -0.26 -0.55 8.53 7.96 1cecA1 ASN 220 HA -0.22 -0.06 0.34 -0.75 4.76 4.06 1cecA1 ASN 220 HB2 -0.12 0.39 -0.12 -0.04 2.88 2.98 1cecA1 ASN 220 HB3 -0.16 0.10 -0.24 -0.04 2.79 2.45 1cecA1 ASN 220 HD21 -0.07 -0.08 0.03 -0.04 7.03 6.86 1cecA1 ASN 220 HD22 -0.09 0.03 0.05 -0.04 7.74 7.70 1cecA1 ARG 221 H -0.45 0.08 -0.02 -0.55 8.46 7.53 1cecA1 ARG 221 HA -0.29 0.18 0.99 -0.75 4.34 4.47 1cecA1 ARG 221 HB2 -1.26 -0.10 -0.08 -0.04 1.90 0.43 1cecA1 ARG 221 HB3 -0.36 0.09 -0.03 -0.04 1.80 1.46 1cecA1 ARG 221 HG2 -0.31 0.00 0.08 -0.04 1.67 1.40 1cecA1 ARG 221 HG3 -0.71 0.31 -0.24 -0.04 1.67 0.99 1cecA1 ARG 221 HD2 -0.21 -0.02 -0.04 -0.04 3.22 2.91 1cecA1 ARG 221 HD3 -0.45 0.00 -0.02 -0.04 3.22 2.71 1cecA1 THR 222 H -0.14 0.14 0.15 -0.55 8.28 7.89 1cecA1 THR 222 HA -0.07 0.08 0.53 -0.75 4.39 4.17 1cecA1 THR 222 HB -0.05 -0.02 0.14 -0.04 4.32 4.36 1cecA1 THR 222 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 1cecA1 VAL 223 H 0.07 0.25 0.23 -0.55 8.24 8.24 1cecA1 VAL 223 HA 0.15 0.13 0.82 -0.75 4.13 4.49 1cecA1 VAL 223 HB 0.39 0.01 0.10 -0.04 2.12 2.58 1cecA1 VAL 223 HG13 0.39 0.03 -0.14 -0.04 0.97 1.22 1cecA1 VAL 223 HG23 0.26 0.03 -0.25 -0.04 0.95 0.95 1cecA1 LYS 224 H 0.14 0.15 0.14 -0.55 8.42 8.30 1cecA1 LYS 224 HA 0.22 0.11 0.86 -0.75 4.32 4.76 1cecA1 LYS 224 HB2 0.05 -0.02 0.08 -0.04 1.87 1.94 1cecA1 LYS 224 HB3 0.05 0.10 0.03 -0.04 1.79 1.93 1cecA1 LYS 224 HG2 0.08 -0.03 0.01 -0.04 1.46 1.47 1cecA1 LYS 224 HG3 0.07 -0.05 -0.13 -0.04 1.46 1.31 1cecA1 LYS 224 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1cecA1 LYS 224 HD3 0.03 0.02 -0.00 -0.04 1.68 1.70 1cecA1 LYS 224 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1cecA1 LYS 224 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.94 1cecA1 TYR 225 H 0.09 0.23 0.12 -0.55 8.29 8.18 1cecA1 TYR 225 HA -0.22 0.02 0.43 -0.75 4.56 4.03 1cecA1 TYR 225 HB2 -1.49 0.02 -0.23 -0.04 3.06 1.32 1cecA1 TYR 225 HB3 -0.68 0.01 -0.03 -0.04 2.98 2.23 1cecA1 TYR 225 HD2 -0.10 -0.01 -0.27 -0.04 7.15 6.73 1cecA1 TYR 225 HE2 0.04 0.02 -0.28 -0.04 6.85 6.59 1cecA1 PRO 226 HA -0.98 0.17 0.37 -0.51 4.44 3.49 1cecA1 PRO 226 HB2 -0.22 0.02 0.03 -0.04 2.28 2.06 1cecA1 PRO 226 HB3 -0.38 0.01 0.25 -0.04 2.02 1.86 1cecA1 PRO 226 HG2 -0.18 0.04 0.11 -0.04 2.03 1.96 1cecA1 PRO 226 HG3 -0.50 -0.03 0.09 -0.04 2.03 1.56 1cecA1 PRO 226 HD2 -0.12 0.06 0.25 -0.04 3.68 3.83 1cecA1 PRO 226 HD3 -0.09 0.14 0.33 -0.04 3.65 3.99 1cecA1 GLY 227 H -0.21 0.55 0.34 -0.55 8.43 8.56 1cecA1 GLY 227 HA2 -0.07 0.02 0.27 -0.51 4.01 3.72 1cecA1 GLY 227 HA3 -0.05 0.11 0.57 -0.51 4.01 4.12 1cecA1 GLN 228 H 0.01 0.28 0.23 -0.55 8.47 8.44 1cecA1 GLN 228 HA -0.09 0.15 0.69 -0.75 4.36 4.35 1cecA1 GLN 228 HB2 0.01 0.13 -0.08 -0.04 2.15 2.17 1cecA1 GLN 228 HB3 -0.02 0.03 -0.10 -0.04 2.02 1.89 1cecA1 GLN 228 HG2 0.01 -0.10 -0.15 -0.04 2.40 2.12 1cecA1 GLN 228 HG3 0.05 -0.03 -0.26 -0.04 2.39 2.10 1cecA1 GLN 228 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 1cecA1 GLN 228 HE22 -0.00 -0.03 -0.09 -0.04 7.69 7.53 1cecA1 TYR 229 H -0.00 0.45 0.18 -0.55 8.29 8.36 1cecA1 TYR 229 HA 0.14 0.09 0.63 -0.75 4.56 4.68 1cecA1 TYR 229 HB2 0.06 -0.02 0.21 -0.04 3.06 3.26 1cecA1 TYR 229 HB3 0.05 -0.01 -0.06 -0.04 2.98 2.92 1cecA1 TYR 229 HD2 0.13 0.14 0.00 -0.04 7.15 7.38 1cecA1 TYR 229 HE2 0.27 0.00 -0.17 -0.04 6.85 6.92 1cecA1 GLU 230 H 0.25 0.25 0.22 -0.55 8.60 8.78 1cecA1 GLU 230 HA 0.11 0.13 0.95 -0.75 4.29 4.73 1cecA1 GLU 230 HB2 0.07 0.08 0.11 -0.04 2.09 2.31 1cecA1 GLU 230 HB3 0.06 -0.01 0.03 -0.04 1.99 2.03 1cecA1 GLU 230 HG2 0.06 -0.02 -0.01 -0.04 2.34 2.33 1cecA1 GLU 230 HG3 0.08 0.05 -0.28 -0.04 2.34 2.16 1cecA1 GLY 231 H 0.08 0.17 0.17 -0.55 8.43 8.30 1cecA1 GLY 231 HA2 0.08 -0.02 0.34 -0.51 4.01 3.89 1cecA1 GLY 231 HA3 0.09 0.19 0.34 -0.51 4.01 4.13 1cecA1 ILE 232 H 0.09 0.07 -0.39 -0.55 8.25 7.47 1cecA1 ILE 232 HA 0.01 0.19 0.32 -0.75 4.18 3.95 1cecA1 ILE 232 HB 0.02 -0.13 0.07 -0.04 1.89 1.81 1cecA1 ILE 232 HG12 -0.00 0.00 -0.26 -0.04 1.49 1.19 1cecA1 ILE 232 HG13 -0.02 0.07 -0.31 -0.04 1.21 0.91 1cecA1 ILE 232 HG23 -0.07 0.03 -0.27 -0.04 0.93 0.58 1cecA1 ILE 232 HD13 -0.76 0.03 -0.10 -0.04 0.88 0.01 1cecA1 GLU 233 H 0.04 0.06 -0.08 -0.55 8.60 8.08 1cecA1 GLU 233 HA 0.00 0.10 0.25 -0.75 4.29 3.89 1cecA1 GLU 233 HB2 0.02 -0.00 0.11 -0.04 2.09 2.17 1cecA1 GLU 233 HB3 0.03 -0.01 0.04 -0.04 1.99 2.00 1cecA1 GLU 233 HG2 0.00 0.03 -0.08 -0.04 2.34 2.25 1cecA1 GLU 233 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 1cecA1 GLU 234 H 0.06 -0.01 -0.33 -0.55 8.60 7.77 1cecA1 GLU 234 HA 0.02 0.07 0.36 -0.75 4.29 3.98 1cecA1 GLU 234 HB2 0.05 -0.10 0.08 -0.04 2.09 2.07 1cecA1 GLU 234 HB3 0.08 0.14 0.06 -0.04 1.99 2.23 1cecA1 GLU 234 HG2 0.04 0.06 -0.05 -0.04 2.34 2.36 1cecA1 GLU 234 HG3 0.03 -0.01 0.05 -0.04 2.34 2.36 1cecA1 PHE 235 H 0.20 0.46 -0.25 -0.55 8.34 8.19 1cecA1 PHE 235 HA 0.01 0.06 0.45 -0.75 4.62 4.39 1cecA1 PHE 235 HB2 0.11 0.06 0.12 -0.04 3.15 3.40 1cecA1 PHE 235 HB3 -0.03 0.07 0.21 -0.04 3.06 3.28 1cecA1 PHE 235 HD2 -0.12 0.01 -0.04 -0.04 7.28 7.08 1cecA1 PHE 235 HE2 -0.19 0.03 -0.17 -0.04 7.38 7.01 1cecA1 PHE 235 HZ -0.44 -0.07 -0.13 -0.04 7.32 6.63 1cecA1 VAL 236 H -0.04 0.55 -0.08 -0.55 8.24 8.13 1cecA1 VAL 236 HA -0.42 0.10 0.23 -0.75 4.13 3.29 1cecA1 VAL 236 HB -0.08 0.05 0.04 -0.04 2.12 2.09 1cecA1 VAL 236 HG13 -0.11 -0.01 -0.19 -0.04 0.97 0.62 1cecA1 VAL 236 HG23 -0.10 0.04 -0.12 -0.04 0.95 0.74 1cecA1 LYS 237 H -0.08 0.46 -0.26 -0.55 8.42 7.99 1cecA1 LYS 237 HA -0.06 -0.02 0.29 -0.75 4.32 3.77 1cecA1 LYS 237 HB2 -0.03 -0.01 0.09 -0.04 1.87 1.88 1cecA1 LYS 237 HB3 -0.03 0.18 0.15 -0.04 1.79 2.05 1cecA1 LYS 237 HG2 -0.02 -0.00 -0.08 -0.04 1.46 1.32 1cecA1 LYS 237 HG3 -0.03 -0.00 -0.05 -0.04 1.46 1.34 1cecA1 LYS 237 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1cecA1 LYS 237 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 1cecA1 LYS 237 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1cecA1 LYS 237 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 1cecA1 ASN 238 H -0.10 0.37 -0.28 -0.55 8.53 7.97 1cecA1 ASN 238 HA -0.05 -0.00 0.43 -0.75 4.76 4.38 1cecA1 ASN 238 HB2 -0.08 0.15 0.14 -0.04 2.88 3.05 1cecA1 ASN 238 HB3 -0.03 -0.07 0.03 -0.04 2.79 2.68 1cecA1 ASN 238 HD21 0.03 -0.10 -0.01 -0.04 7.03 6.92 1cecA1 ASN 238 HD22 0.07 0.01 0.00 -0.04 7.74 7.78 1cecA1 ASN 239 H -0.34 0.39 -0.32 -0.55 8.53 7.72 1cecA1 ASN 239 HA -0.12 0.18 0.99 -0.75 4.76 5.05 1cecA1 ASN 239 HB2 -0.83 0.00 0.09 -0.04 2.88 2.10 1cecA1 ASN 239 HB3 0.02 -0.16 0.03 -0.04 2.79 2.64 1cecA1 ASN 239 HD21 0.02 -0.01 -0.10 -0.04 7.03 6.90 1cecA1 ASN 239 HD22 -0.68 0.50 0.06 -0.04 7.74 7.58 1cecA1 PRO 240 HA -0.11 0.10 0.22 -0.51 4.44 4.14 1cecA1 PRO 240 HB2 -0.07 -0.03 0.01 -0.04 2.28 2.14 1cecA1 PRO 240 HB3 -0.06 0.00 0.09 -0.04 2.02 2.00 1cecA1 PRO 240 HG2 -0.06 -0.00 0.06 -0.04 2.03 1.98 1cecA1 PRO 240 HG3 -0.07 0.20 0.03 -0.04 2.03 2.15 1cecA1 PRO 240 HD2 -0.09 -0.02 0.15 -0.04 3.68 3.68 1cecA1 PRO 240 HD3 -0.09 0.45 -0.13 -0.04 3.65 3.84 1cecA1 LYS 241 H -0.17 0.16 -0.39 -0.55 8.42 7.46 1cecA1 LYS 241 HA -0.15 0.07 0.42 -0.75 4.32 3.90 1cecA1 LYS 241 HB2 -0.19 0.02 0.06 -0.04 1.87 1.72 1cecA1 LYS 241 HB3 -0.52 0.04 -0.06 -0.04 1.79 1.21 1cecA1 LYS 241 HG2 -0.30 -0.03 0.13 -0.04 1.46 1.22 1cecA1 LYS 241 HG3 -0.16 0.01 0.05 -0.04 1.46 1.31 1cecA1 LYS 241 HD2 -0.18 0.03 -0.02 -0.04 1.69 1.48 1cecA1 LYS 241 HD3 -0.81 0.00 -0.10 -0.04 1.68 0.73 1cecA1 LYS 241 HE2 -0.08 0.01 0.00 -0.04 2.99 2.89 1cecA1 LYS 241 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1cecA1 TYR 242 H -0.20 0.71 -0.29 -0.55 8.29 7.95 1cecA1 TYR 242 HA -0.28 0.14 0.87 -0.75 4.56 4.53 1cecA1 TYR 242 HB2 -0.28 0.16 0.07 -0.04 3.06 2.97 1cecA1 TYR 242 HB3 -0.41 -0.11 0.16 -0.04 2.98 2.58 1cecA1 TYR 242 HD2 0.06 0.04 -0.04 -0.04 7.15 7.17 1cecA1 TYR 242 HE2 0.15 -0.01 -0.09 -0.04 6.85 6.85 1cecA1 SER 243 H -0.10 0.44 -0.28 -0.55 8.46 7.97 1cecA1 SER 243 HA -0.12 0.05 0.31 -0.75 4.49 3.98 1cecA1 SER 243 HB2 -0.02 -0.05 0.04 -0.04 3.95 3.88 1cecA1 SER 243 HB3 -0.06 0.21 0.17 -0.04 3.93 4.21 1cecA1 PHE 244 H 0.09 0.15 -0.31 -0.55 8.34 7.71 1cecA1 PHE 244 HA 0.02 0.08 0.36 -0.75 4.62 4.33 1cecA1 PHE 244 HB2 0.03 0.01 0.05 -0.04 3.15 3.20 1cecA1 PHE 244 HB3 0.02 0.04 0.07 -0.04 3.06 3.15 1cecA1 PHE 244 HD2 0.05 0.01 -0.12 -0.04 7.28 7.18 1cecA1 PHE 244 HE2 0.14 0.06 0.03 -0.04 7.38 7.56 1cecA1 PHE 244 HZ 0.32 -0.05 0.01 -0.04 7.32 7.56 1cecA1 MET 245 H -0.65 0.54 -0.40 -0.55 8.47 7.42 1cecA1 MET 245 HA -0.07 0.01 0.31 -0.75 4.52 4.02 1cecA1 MET 245 HB2 -0.30 0.29 0.09 -0.04 2.15 2.19 1cecA1 MET 245 HB3 -0.36 -0.08 0.04 -0.04 2.03 1.58 1cecA1 MET 245 HG2 -0.24 -0.07 -0.02 -0.04 2.63 2.26 1cecA1 MET 245 HG3 -1.01 -0.01 0.03 -0.04 2.56 1.53 1cecA1 MET 245 HE3 -1.48 -0.01 -0.03 -0.04 2.10 0.53 1cecA1 MET 246 H -0.07 0.65 -0.41 -0.55 8.47 8.09 1cecA1 MET 246 HA -0.03 -0.06 0.26 -0.75 4.52 3.93 1cecA1 MET 246 HB2 -0.04 0.07 0.12 -0.04 2.15 2.27 1cecA1 MET 246 HB3 -0.00 0.06 0.06 -0.04 2.03 2.11 1cecA1 MET 246 HG2 -0.00 0.03 -0.01 -0.04 2.63 2.60 1cecA1 MET 246 HG3 0.01 0.00 -0.07 -0.04 2.56 2.46 1cecA1 MET 246 HE3 -0.03 0.02 -0.03 -0.04 2.10 2.02 1cecA1 GLU 247 H 0.04 0.43 -0.33 -0.55 8.60 8.20 1cecA1 GLU 247 HA 0.05 0.06 0.35 -0.75 4.29 3.99 1cecA1 GLU 247 HB2 0.10 0.04 0.05 -0.04 2.09 2.24 1cecA1 GLU 247 HB3 0.08 -0.02 0.04 -0.04 1.99 2.05 1cecA1 GLU 247 HG2 0.07 -0.01 0.08 -0.04 2.34 2.44 1cecA1 GLU 247 HG3 0.09 -0.01 0.06 -0.04 2.34 2.44 1cecA1 LEU 248 H 0.04 0.57 -0.37 -0.55 8.37 8.06 1cecA1 LEU 248 HA 0.16 0.13 0.61 -0.75 4.35 4.50 1cecA1 LEU 248 HB2 -0.03 0.12 0.05 -0.04 1.64 1.74 1cecA1 LEU 248 HB3 0.38 -0.12 0.11 -0.04 1.64 1.97 1cecA1 LEU 248 HG 0.13 0.01 -0.05 -0.04 1.64 1.69 1cecA1 LEU 248 HD13 0.15 -0.03 -0.01 -0.04 0.93 1.01 1cecA1 LEU 248 HD23 0.28 0.00 -0.07 -0.04 0.89 1.07 1cecA1 ASN 249 H 0.04 0.48 -0.31 -0.55 8.53 8.20 1cecA1 ASN 249 HA 0.06 -0.19 0.34 -0.75 4.76 4.22 1cecA1 ASN 249 HB2 0.02 0.03 0.15 -0.04 2.88 3.04 1cecA1 ASN 249 HB3 0.04 0.12 0.13 -0.04 2.79 3.03 1cecA1 ASN 249 HD21 0.03 -0.04 -0.05 -0.04 7.03 6.93 1cecA1 ASN 249 HD22 0.03 0.08 -0.06 -0.04 7.74 7.75 1cecA1 ASN 250 H 0.11 0.03 0.22 -0.55 8.53 8.35 1cecA1 ASN 250 HA 0.09 0.19 0.42 -0.75 4.76 4.70 1cecA1 ASN 250 HB2 0.04 0.20 -0.11 -0.04 2.88 2.97 1cecA1 ASN 250 HB3 0.04 -0.02 0.19 -0.04 2.79 2.96 1cecA1 ASN 250 HD21 0.05 -0.09 0.07 -0.04 7.03 7.01 1cecA1 ASN 250 HD22 0.06 0.16 0.14 -0.04 7.74 8.06 1cecA1 LEU 251 H 0.15 0.49 -0.12 -0.55 8.37 8.34 1cecA1 LEU 251 HA 0.03 0.05 0.37 -0.75 4.35 4.05 1cecA1 LEU 251 HB2 0.12 0.12 0.11 -0.04 1.64 1.96 1cecA1 LEU 251 HB3 -0.10 -0.15 0.13 -0.04 1.64 1.49 1cecA1 LEU 251 HG -0.06 0.09 -0.25 -0.04 1.64 1.38 1cecA1 LEU 251 HD13 0.06 0.00 0.06 -0.04 0.93 1.00 1cecA1 LEU 251 HD23 0.04 -0.04 -0.03 -0.04 0.89 0.82 1cecA1 LYS 252 H -0.01 0.13 0.25 -0.55 8.42 8.24 1cecA1 LYS 252 HA -0.05 0.21 0.83 -0.75 4.32 4.56 1cecA1 LYS 252 HB2 -0.01 -0.07 0.17 -0.04 1.87 1.91 1cecA1 LYS 252 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.72 1cecA1 LYS 252 HG2 -0.00 0.08 0.13 -0.04 1.46 1.63 1cecA1 LYS 252 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1cecA1 LYS 252 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.61 1cecA1 LYS 252 HD3 -0.02 0.06 -0.00 -0.04 1.68 1.68 1cecA1 LYS 252 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1cecA1 LYS 252 HE3 0.00 0.07 0.02 -0.04 2.99 3.04 1cecA1 LEU 253 H -0.10 0.80 0.29 -0.55 8.37 8.81 1cecA1 LEU 253 HA 0.03 0.08 0.77 -0.75 4.35 4.48 1cecA1 LEU 253 HB2 -0.09 -0.08 0.08 -0.04 1.64 1.50 1cecA1 LEU 253 HB3 0.16 0.02 -0.00 -0.04 1.64 1.77 1cecA1 LEU 253 HG -0.20 0.07 -0.20 -0.04 1.64 1.27 1cecA1 LEU 253 HD13 -0.06 0.04 -0.17 -0.04 0.93 0.70 1cecA1 LEU 253 HD23 -0.40 -0.00 -0.31 -0.04 0.89 0.14 1cecA1 ASN 254 H 0.09 0.26 0.23 -0.55 8.53 8.56 1cecA1 ASN 254 HA -0.33 0.18 0.60 -0.75 4.76 4.46 1cecA1 ASN 254 HB2 -0.06 -0.09 0.18 -0.04 2.88 2.87 1cecA1 ASN 254 HB3 -0.12 0.18 -0.03 -0.04 2.79 2.77 1cecA1 ASN 254 HD21 -0.01 0.08 -0.12 -0.04 7.03 6.94 1cecA1 ASN 254 HD22 -0.05 0.07 -0.23 -0.04 7.74 7.49 1cecA1 LYS 255 H 0.02 0.24 0.17 -0.55 8.42 8.30 1cecA1 LYS 255 HA 0.13 0.12 0.40 -0.75 4.32 4.22 1cecA1 LYS 255 HB2 0.06 0.05 0.15 -0.04 1.87 2.09 1cecA1 LYS 255 HB3 0.03 0.00 0.11 -0.04 1.79 1.89 1cecA1 LYS 255 HG2 0.03 0.00 -0.12 -0.04 1.46 1.33 1cecA1 LYS 255 HG3 0.02 0.03 0.06 -0.04 1.46 1.53 1cecA1 LYS 255 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 1cecA1 LYS 255 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1cecA1 LYS 255 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1cecA1 LYS 255 HE3 -0.03 0.08 -0.01 -0.04 2.99 2.99 1cecA1 GLU 256 H 0.04 0.10 -0.13 -0.55 8.60 8.06 1cecA1 GLU 256 HA 0.06 0.14 0.43 -0.75 4.29 4.16 1cecA1 GLU 256 HB2 0.03 -0.02 0.04 -0.04 2.09 2.10 1cecA1 GLU 256 HB3 0.04 0.07 0.04 -0.04 1.99 2.10 1cecA1 GLU 256 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 1cecA1 GLU 256 HG3 0.03 0.06 0.00 -0.04 2.34 2.39 1cecA1 LEU 257 H 0.09 0.12 -0.38 -0.55 8.37 7.65 1cecA1 LEU 257 HA 0.09 0.10 0.44 -0.75 4.35 4.22 1cecA1 LEU 257 HB2 0.08 0.08 0.18 -0.04 1.64 1.93 1cecA1 LEU 257 HB3 0.15 0.11 0.24 -0.04 1.64 2.10 1cecA1 LEU 257 HG 0.16 -0.02 -0.18 -0.04 1.64 1.56 1cecA1 LEU 257 HD13 0.09 0.01 0.07 -0.04 0.93 1.05 1cecA1 LEU 257 HD23 0.11 0.05 0.04 -0.04 0.89 1.05 1cecA1 LEU 258 H 0.16 0.28 -0.12 -0.55 8.37 8.14 1cecA1 LEU 258 HA 0.39 0.01 0.33 -0.75 4.35 4.33 1cecA1 LEU 258 HB2 0.07 0.12 0.11 -0.04 1.64 1.89 1cecA1 LEU 258 HB3 0.10 0.03 -0.01 -0.04 1.64 1.72 1cecA1 LEU 258 HG 0.16 0.03 -0.03 -0.04 1.64 1.75 1cecA1 LEU 258 HD13 -0.48 0.00 -0.08 -0.04 0.93 0.33 1cecA1 LEU 258 HD23 0.30 -0.02 -0.11 -0.04 0.89 1.02 1cecA1 ARG 259 H 0.10 0.56 -0.06 -0.55 8.46 8.52 1cecA1 ARG 259 HA 0.09 0.07 0.38 -0.75 4.34 4.13 1cecA1 ARG 259 HB2 0.09 0.02 0.08 -0.04 1.90 2.05 1cecA1 ARG 259 HB3 0.08 0.01 0.11 -0.04 1.80 1.96 1cecA1 ARG 259 HG2 0.08 -0.00 -0.25 -0.04 1.67 1.45 1cecA1 ARG 259 HG3 0.17 0.02 0.02 -0.04 1.67 1.84 1cecA1 ARG 259 HD2 0.07 -0.05 -0.03 -0.04 3.22 3.18 1cecA1 ARG 259 HD3 0.11 0.00 -0.05 -0.04 3.22 3.24 1cecA1 LYS 260 H 0.10 0.39 -0.35 -0.55 8.42 8.02 1cecA1 LYS 260 HA 0.06 0.03 0.48 -0.75 4.32 4.14 1cecA1 LYS 260 HB2 0.06 0.02 0.15 -0.04 1.87 2.07 1cecA1 LYS 260 HB3 0.09 0.13 0.23 -0.04 1.79 2.20 1cecA1 LYS 260 HG2 0.06 -0.01 -0.24 -0.04 1.46 1.24 1cecA1 LYS 260 HG3 0.05 -0.02 0.03 -0.04 1.46 1.48 1cecA1 LYS 260 HD2 0.06 -0.02 0.02 -0.04 1.69 1.70 1cecA1 LYS 260 HD3 0.07 -0.01 0.01 -0.04 1.68 1.72 1cecA1 LYS 260 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 1cecA1 LYS 260 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.98 1cecA1 ASP 261 H 0.18 0.50 -0.04 -0.55 8.40 8.50 1cecA1 ASP 261 HA 0.11 0.01 0.49 -0.75 4.63 4.48 1cecA1 ASP 261 HB2 0.37 0.12 0.14 -0.04 2.71 3.29 1cecA1 ASP 261 HB3 0.08 -0.08 0.09 -0.04 2.70 2.75 1cecA1 LEU 262 H 0.19 0.35 -0.43 -0.55 8.37 7.94 1cecA1 LEU 262 HA 0.13 0.03 0.59 -0.75 4.35 4.35 1cecA1 LEU 262 HB2 0.06 0.07 0.06 -0.04 1.64 1.79 1cecA1 LEU 262 HB3 -0.03 0.11 0.07 -0.04 1.64 1.76 1cecA1 LEU 262 HG -0.20 -0.03 -0.05 -0.04 1.64 1.32 1cecA1 LEU 262 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1cecA1 LEU 262 HD23 -0.08 0.01 -0.11 -0.04 0.89 0.66 1cecA1 LYS 263 H 0.01 0.37 -0.27 -0.55 8.42 7.98 1cecA1 LYS 263 HA -0.13 -0.02 0.29 -0.75 4.32 3.71 1cecA1 LYS 263 HB2 -0.01 0.10 0.23 -0.04 1.87 2.15 1cecA1 LYS 263 HB3 -0.01 0.06 0.11 -0.04 1.79 1.91 1cecA1 LYS 263 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 1cecA1 LYS 263 HG3 -0.03 -0.07 -0.10 -0.04 1.46 1.22 1cecA1 LYS 263 HD2 -0.10 -0.04 0.08 -0.04 1.69 1.59 1cecA1 LYS 263 HD3 -0.03 0.03 0.02 -0.04 1.68 1.66 1cecA1 LYS 263 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1cecA1 LYS 263 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.86 1cecA1 PRO 264 HA -0.03 0.02 0.49 -0.51 4.44 4.41 1cecA1 PRO 264 HB2 -0.07 0.06 -0.28 -0.04 2.28 1.95 1cecA1 PRO 264 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.96 1cecA1 PRO 264 HG2 0.00 0.00 -0.01 -0.04 2.03 1.99 1cecA1 PRO 264 HG3 -0.00 0.00 0.03 -0.04 2.03 2.02 1cecA1 PRO 264 HD2 -0.01 0.30 -0.41 -0.04 3.68 3.51 1cecA1 PRO 264 HD3 0.01 0.22 -0.02 -0.04 3.65 3.81 1cecA1 ALA 265 H -0.19 0.36 -0.18 -0.55 8.40 7.84 1cecA1 ALA 265 HA -0.14 0.04 0.48 -0.75 4.34 3.97 1cecA1 ALA 265 HB3 -0.57 0.03 0.07 -0.04 1.41 0.90 1cecA1 ILE 266 H -0.18 0.33 -0.14 -0.55 8.25 7.72 1cecA1 ILE 266 HA -0.11 0.10 0.42 -0.75 4.18 3.83 1cecA1 ILE 266 HB -0.20 0.06 0.11 -0.04 1.89 1.82 1cecA1 ILE 266 HG12 -0.38 0.11 -0.07 -0.04 1.49 1.11 1cecA1 ILE 266 HG13 -0.93 -0.03 -0.06 -0.04 1.21 0.15 1cecA1 ILE 266 HG23 -0.17 -0.00 -0.08 -0.04 0.93 0.64 1cecA1 ILE 266 HD13 -0.39 0.01 -0.06 -0.04 0.88 0.39 1cecA1 GLU 267 H -0.05 0.60 -0.07 -0.55 8.60 8.53 1cecA1 GLU 267 HA -0.03 0.03 0.43 -0.75 4.29 3.96 1cecA1 GLU 267 HB2 0.01 0.09 0.15 -0.04 2.09 2.30 1cecA1 GLU 267 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.89 1cecA1 GLU 267 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.27 1cecA1 GLU 267 HG3 -0.03 0.16 0.06 -0.04 2.34 2.49 1cecA1 PHE 268 H 0.11 0.51 -0.16 -0.55 8.34 8.25 1cecA1 PHE 268 HA -0.08 -0.01 0.40 -0.75 4.62 4.17 1cecA1 PHE 268 HB2 -0.09 -0.03 0.13 -0.04 3.15 3.12 1cecA1 PHE 268 HB3 -0.11 0.22 0.19 -0.04 3.06 3.32 1cecA1 PHE 268 HD2 -0.12 0.03 -0.12 -0.04 7.28 7.03 1cecA1 PHE 268 HE2 -0.52 0.06 -0.13 -0.04 7.38 6.75 1cecA1 PHE 268 HZ -0.93 0.03 -0.09 -0.04 7.32 6.29 1cecA1 ARG 269 H 0.05 0.51 -0.22 -0.55 8.46 8.25 1cecA1 ARG 269 HA -0.22 -0.09 0.33 -0.75 4.34 3.61 1cecA1 ARG 269 HB2 0.07 0.02 0.07 -0.04 1.90 2.01 1cecA1 ARG 269 HB3 -0.01 0.11 0.13 -0.04 1.80 1.99 1cecA1 ARG 269 HG2 -0.01 -0.05 -0.10 -0.04 1.67 1.47 1cecA1 ARG 269 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 1cecA1 ARG 269 HD2 0.06 0.12 0.07 -0.04 3.22 3.42 1cecA1 ARG 269 HD3 0.09 -0.11 -0.02 -0.04 3.22 3.14 1cecA1 GLU 270 H -0.06 0.47 -0.21 -0.55 8.60 8.25 1cecA1 GLU 270 HA -0.05 0.01 0.33 -0.75 4.29 3.83 1cecA1 GLU 270 HB2 -0.04 0.11 0.22 -0.04 2.09 2.33 1cecA1 GLU 270 HB3 -0.04 -0.08 0.06 -0.04 1.99 1.90 1cecA1 GLU 270 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.30 1cecA1 GLU 270 HG3 -0.03 0.32 0.06 -0.04 2.34 2.64 1cecA1 LYS 271 H -0.15 0.38 -0.30 -0.55 8.42 7.79 1cecA1 LYS 271 HA -0.10 0.06 0.58 -0.75 4.32 4.11 1cecA1 LYS 271 HB2 -0.20 0.05 0.15 -0.04 1.87 1.83 1cecA1 LYS 271 HB3 -0.11 -0.07 0.04 -0.04 1.79 1.60 1cecA1 LYS 271 HG2 -0.06 -0.06 -0.02 -0.04 1.46 1.28 1cecA1 LYS 271 HG3 -0.07 0.25 0.06 -0.04 1.46 1.67 1cecA1 LYS 271 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 1cecA1 LYS 271 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.55 1cecA1 LYS 271 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1cecA1 LYS 271 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1cecA1 LYS 272 H -0.45 0.63 0.14 -0.55 8.42 8.18 1cecA1 LYS 272 HA -0.22 0.06 0.54 -0.75 4.32 3.94 1cecA1 LYS 272 HB2 -1.07 0.14 0.09 -0.04 1.87 0.98 1cecA1 LYS 272 HB3 -0.42 -0.04 -0.05 -0.04 1.79 1.24 1cecA1 LYS 272 HG2 -0.36 -0.03 -0.02 -0.04 1.46 1.00 1cecA1 LYS 272 HG3 -0.81 -0.02 -0.03 -0.04 1.46 0.56 1cecA1 LYS 272 HD2 -0.11 0.01 0.00 -0.04 1.69 1.56 1cecA1 LYS 272 HD3 -0.12 0.04 0.07 -0.04 1.68 1.64 1cecA1 LYS 272 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.85 1cecA1 LYS 272 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1cecA1 LYS 273 H -0.16 0.62 -0.21 -0.55 8.42 8.12 1cecA1 LYS 273 HA -0.05 0.08 0.28 -0.75 4.32 3.87 1cecA1 LYS 273 HB2 -0.05 0.08 -0.05 -0.04 1.87 1.82 1cecA1 LYS 273 HB3 -0.03 -0.08 0.20 -0.04 1.79 1.84 1cecA1 LYS 273 HG2 -0.04 -0.01 0.03 -0.04 1.46 1.40 1cecA1 LYS 273 HG3 -0.07 0.14 -0.21 -0.04 1.46 1.28 1cecA1 LYS 273 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.59 1cecA1 LYS 273 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 1cecA1 LYS 273 HE2 -0.02 0.01 0.04 -0.04 2.99 2.98 1cecA1 LYS 273 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 1cecA1 CYS 274 H -0.08 -0.00 -0.16 -0.55 8.50 7.70 1cecA1 CYS 274 HA 0.08 0.20 0.69 -0.75 4.58 4.79 1cecA1 CYS 274 HB2 0.39 -0.01 0.11 -0.04 2.97 3.42 1cecA1 CYS 274 HB3 0.08 0.05 -0.09 -0.04 2.97 2.97 1cecA1 LYS 275 H 0.18 0.20 0.23 -0.55 8.42 8.48 1cecA1 LYS 275 HA 0.09 0.20 0.87 -0.75 4.32 4.72 1cecA1 LYS 275 HB2 0.03 0.01 0.23 -0.04 1.87 2.10 1cecA1 LYS 275 HB3 -0.02 0.04 0.07 -0.04 1.79 1.84 1cecA1 LYS 275 HG2 0.03 0.05 0.04 -0.04 1.46 1.53 1cecA1 LYS 275 HG3 0.07 0.03 0.08 -0.04 1.46 1.59 1cecA1 LYS 275 HD2 -0.34 -0.02 -0.00 -0.04 1.69 1.28 1cecA1 LYS 275 HD3 -0.13 0.01 0.03 -0.04 1.68 1.55 1cecA1 LYS 275 HE2 -0.21 -0.02 0.00 -0.04 2.99 2.72 1cecA1 LYS 275 HE3 -0.02 0.00 0.02 -0.04 2.99 2.94 1cecA1 LEU 276 H 0.15 0.29 0.27 -0.55 8.37 8.52 1cecA1 LEU 276 HA 0.32 0.26 1.04 -0.75 4.35 5.22 1cecA1 LEU 276 HB2 0.23 0.05 0.05 -0.04 1.64 1.92 1cecA1 LEU 276 HB3 0.44 -0.03 -0.04 -0.04 1.64 1.97 1cecA1 LEU 276 HG 0.20 0.02 -0.25 -0.04 1.64 1.57 1cecA1 LEU 276 HD13 0.09 0.03 -0.15 -0.04 0.93 0.87 1cecA1 LEU 276 HD23 0.34 -0.00 -0.05 -0.04 0.89 1.13 1cecA1 TYR 277 H 0.37 0.61 0.34 -0.55 8.29 9.06 1cecA1 TYR 277 HA 0.12 0.32 0.75 -0.75 4.56 4.99 1cecA1 TYR 277 HB2 0.07 0.06 -0.34 -0.04 3.06 2.80 1cecA1 TYR 277 HB3 0.15 -0.08 -0.21 -0.04 2.98 2.81 1cecA1 TYR 277 HD2 0.30 -0.01 -0.28 -0.04 7.15 7.12 1cecA1 TYR 277 HE2 0.31 0.01 -0.31 -0.04 6.85 6.82 1cecA1 CYS 278 H -0.31 0.75 0.24 -0.55 8.50 8.63 1cecA1 CYS 278 HA -0.77 0.32 1.02 -0.75 4.58 4.39 1cecA1 CYS 278 HB2 -0.65 0.01 -0.02 -0.04 2.97 2.27 1cecA1 CYS 278 HB3 -0.19 0.01 0.11 -0.04 2.97 2.86 1cecA1 GLY 279 H 0.05 0.25 -0.00 -0.55 8.43 8.18 1cecA1 GLY 279 HA2 -0.18 0.03 0.27 -0.51 4.01 3.63 1cecA1 GLY 279 HA3 0.31 -0.03 0.16 -0.51 4.01 3.94 1cecA1 GLU 280 H 0.14 0.20 -0.19 -0.55 8.60 8.21 1cecA1 GLU 280 HA 0.01 0.30 0.62 -0.75 4.29 4.47 1cecA1 GLU 280 HB2 -0.74 -0.07 -0.01 -0.04 2.09 1.24 1cecA1 GLU 280 HB3 -0.29 -0.03 -0.12 -0.04 1.99 1.52 1cecA1 GLU 280 HG2 0.03 0.04 -0.01 -0.04 2.34 2.35 1cecA1 GLU 280 HG3 -0.25 0.03 -0.42 -0.04 2.34 1.66 1cecA1 PHE 281 H -0.19 0.34 0.24 -0.55 8.34 8.18 1cecA1 PHE 281 HA -0.50 0.24 0.57 -0.75 4.62 4.17 1cecA1 PHE 281 HB2 0.37 0.04 0.13 -0.04 3.15 3.64 1cecA1 PHE 281 HB3 0.17 0.01 0.02 -0.04 3.06 3.22 1cecA1 PHE 281 HD2 0.39 -0.01 -0.33 -0.04 7.28 7.29 1cecA1 PHE 281 HE2 0.28 -0.01 -0.25 -0.04 7.38 7.36 1cecA1 PHE 281 HZ 0.20 0.12 -0.16 -0.04 7.32 7.45 1cecA1 GLY 282 H 0.08 0.32 0.25 -0.55 8.43 8.54 1cecA1 GLY 282 HA2 0.37 0.04 0.36 -0.51 4.01 4.27 1cecA1 GLY 282 HA3 0.45 0.27 0.59 -0.51 4.01 4.81 1cecA1 VAL 283 H 0.24 0.33 0.19 -0.55 8.24 8.44 1cecA1 VAL 283 HA -0.42 0.14 0.99 -0.75 4.13 4.08 1cecA1 VAL 283 HB -0.04 0.02 0.05 -0.04 2.12 2.10 1cecA1 VAL 283 HG13 -0.63 0.03 -0.09 -0.04 0.97 0.23 1cecA1 VAL 283 HG23 -0.77 -0.01 -0.18 -0.04 0.95 -0.05 1cecA1 ILE 284 H -0.74 0.55 0.28 -0.55 8.25 7.78 1cecA1 ILE 284 HA -1.50 0.08 0.46 -0.75 4.18 2.47 1cecA1 ILE 284 HB -0.82 0.13 0.17 -0.04 1.89 1.34 1cecA1 ILE 284 HG12 -0.37 -0.20 0.00 -0.04 1.49 0.89 1cecA1 ILE 284 HG13 -0.54 0.13 0.12 -0.04 1.21 0.88 1cecA1 ILE 284 HG23 -0.48 0.01 -0.09 -0.04 0.93 0.33 1cecA1 ILE 284 HD13 -0.42 0.03 -0.13 -0.04 0.88 0.32 1cecA1 ALA 285 H -0.35 0.71 0.42 -0.55 8.40 8.63 1cecA1 ALA 285 HA -0.14 0.17 0.39 -0.75 4.34 4.00 1cecA1 ALA 285 HB3 -0.09 -0.03 -0.00 -0.04 1.41 1.26 1cecA1 ILE 286 H -0.22 0.07 -0.27 -0.55 8.25 7.27 1cecA1 ILE 286 HA -0.10 0.12 0.60 -0.75 4.18 4.05 1cecA1 ILE 286 HB -0.12 -0.02 0.05 -0.04 1.89 1.77 1cecA1 ILE 286 HG12 -0.25 -0.08 -0.06 -0.04 1.49 1.05 1cecA1 ILE 286 HG13 -0.22 0.05 -0.30 -0.04 1.21 0.70 1cecA1 ILE 286 HG23 -0.09 -0.02 -0.02 -0.04 0.93 0.76 1cecA1 ILE 286 HD13 -0.24 0.03 -0.08 -0.04 0.88 0.55 1cecA1 ALA 287 H -0.21 0.34 -0.40 -0.55 8.40 7.58 1cecA1 ALA 287 HA -0.12 -0.01 0.45 -0.75 4.34 3.90 1cecA1 ALA 287 HB3 -0.23 0.02 0.02 -0.04 1.41 1.17 1cecA1 ASP 288 H 0.04 0.09 0.16 -0.55 8.40 8.14 1cecA1 ASP 288 HA 0.01 0.14 0.42 -0.75 4.63 4.45 1cecA1 ASP 288 HB2 0.04 -0.00 0.14 -0.04 2.71 2.84 1cecA1 ASP 288 HB3 0.04 0.09 0.15 -0.04 2.70 2.93 1cecA1 LEU 289 H 0.03 0.17 0.20 -0.55 8.37 8.22 1cecA1 LEU 289 HA 0.05 0.16 0.36 -0.75 4.35 4.18 1cecA1 LEU 289 HB2 0.01 0.10 0.18 -0.04 1.64 1.89 1cecA1 LEU 289 HB3 0.03 -0.06 0.14 -0.04 1.64 1.71 1cecA1 LEU 289 HG 0.03 -0.06 -0.08 -0.04 1.64 1.50 1cecA1 LEU 289 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1cecA1 LEU 289 HD23 0.00 0.01 0.03 -0.04 0.89 0.90 1cecA1 GLU 290 H 0.07 0.09 -0.08 -0.55 8.60 8.13 1cecA1 GLU 290 HA 0.09 0.07 0.37 -0.75 4.29 4.07 1cecA1 GLU 290 HB2 0.06 -0.00 0.12 -0.04 2.09 2.22 1cecA1 GLU 290 HB3 0.08 -0.00 0.06 -0.04 1.99 2.08 1cecA1 GLU 290 HG2 0.08 0.04 -0.04 -0.04 2.34 2.38 1cecA1 GLU 290 HG3 0.06 -0.00 0.07 -0.04 2.34 2.43 1cecA1 SER 291 H 0.15 0.07 -0.26 -0.55 8.46 7.88 1cecA1 SER 291 HA 0.25 0.26 0.54 -0.75 4.49 4.79 1cecA1 SER 291 HB2 0.33 0.12 0.13 -0.04 3.95 4.49 1cecA1 SER 291 HB3 0.44 -0.00 0.03 -0.04 3.93 4.35 1cecA1 ARG 292 H 0.22 0.62 -0.11 -0.55 8.46 8.63 1cecA1 ARG 292 HA 0.33 -0.00 0.33 -0.75 4.34 4.24 1cecA1 ARG 292 HB2 0.09 0.11 -0.11 -0.04 1.90 1.94 1cecA1 ARG 292 HB3 0.13 0.00 0.04 -0.04 1.80 1.94 1cecA1 ARG 292 HG2 0.27 -0.06 -0.12 -0.04 1.67 1.71 1cecA1 ARG 292 HG3 0.13 -0.07 -0.03 -0.04 1.67 1.65 1cecA1 ARG 292 HD2 -0.05 0.11 -0.13 -0.04 3.22 3.11 1cecA1 ARG 292 HD3 0.02 -0.06 -0.07 -0.04 3.22 3.06 1cecA1 ILE 293 H 0.20 0.61 -0.20 -0.55 8.25 8.31 1cecA1 ILE 293 HA 0.24 0.03 0.36 -0.75 4.18 4.06 1cecA1 ILE 293 HB 0.14 0.11 0.15 -0.04 1.89 2.25 1cecA1 ILE 293 HG12 0.08 -0.07 -0.01 -0.04 1.49 1.44 1cecA1 ILE 293 HG13 0.10 0.20 0.06 -0.04 1.21 1.53 1cecA1 ILE 293 HG23 0.11 -0.02 -0.17 -0.04 0.93 0.81 1cecA1 ILE 293 HD13 0.05 -0.03 -0.05 -0.04 0.88 0.81 1cecA1 LYS 294 H 0.24 0.51 -0.07 -0.55 8.42 8.55 1cecA1 LYS 294 HA 0.20 -0.02 0.36 -0.75 4.32 4.10 1cecA1 LYS 294 HB2 0.22 0.28 0.25 -0.04 1.87 2.59 1cecA1 LYS 294 HB3 0.40 0.01 -0.06 -0.04 1.79 2.10 1cecA1 LYS 294 HG2 0.13 -0.03 0.06 -0.04 1.46 1.58 1cecA1 LYS 294 HG3 0.11 0.01 0.06 -0.04 1.46 1.60 1cecA1 LYS 294 HD2 0.12 -0.02 -0.02 -0.04 1.69 1.73 1cecA1 LYS 294 HD3 0.25 -0.06 0.00 -0.04 1.68 1.83 1cecA1 LYS 294 HE2 0.06 0.02 0.02 -0.04 2.99 3.05 1cecA1 LYS 294 HE3 0.06 -0.04 0.01 -0.04 2.99 2.98 1cecA1 TRP 295 H 0.41 0.68 -0.19 -0.55 7.97 8.33 1cecA1 TRP 295 HA -0.45 -0.04 0.44 -0.75 4.62 3.81 1cecA1 TRP 295 HB2 -0.36 -0.00 0.01 -0.04 3.23 2.83 1cecA1 TRP 295 HB3 0.05 0.13 0.03 -0.04 3.23 3.40 1cecA1 TRP 295 HD1 -0.92 -0.10 -0.06 -0.04 7.22 6.10 1cecA1 TRP 295 HE1 0.08 0.38 0.18 -0.04 10.20 10.81 1cecA1 TRP 295 HE3 -0.50 0.07 -0.38 -0.04 7.59 6.74 1cecA1 TRP 295 HZ2 0.15 -0.00 -0.14 -0.04 7.44 7.40 1cecA1 TRP 295 HZ3 0.15 0.02 -0.18 -0.04 7.13 7.08 1cecA1 TRP 295 HH2 0.01 0.07 0.03 -0.04 7.19 7.26 1cecA1 HIS 296 H 0.58 0.48 -0.17 -0.55 8.41 8.74 1cecA1 HIS 296 HA 0.42 0.00 0.35 -0.75 4.63 4.65 1cecA1 HIS 296 HB2 0.30 0.15 0.19 -0.04 3.26 3.86 1cecA1 HIS 296 HB3 0.32 -0.00 -0.04 -0.04 3.20 3.44 1cecA1 HIS 296 HD2 0.69 0.01 -0.04 -0.04 6.97 7.59 1cecA1 HIS 296 HE1 0.15 0.01 0.05 -0.04 7.75 7.91 1cecA1 GLU 297 H 0.25 0.56 -0.13 -0.55 8.60 8.73 1cecA1 GLU 297 HA 0.09 0.06 0.41 -0.75 4.29 4.10 1cecA1 GLU 297 HB2 0.12 0.02 0.05 -0.04 2.09 2.24 1cecA1 GLU 297 HB3 0.13 0.05 0.15 -0.04 1.99 2.28 1cecA1 GLU 297 HG2 0.05 -0.02 -0.20 -0.04 2.34 2.14 1cecA1 GLU 297 HG3 0.05 0.01 0.00 -0.04 2.34 2.36 1cecA1 ASP 298 H 0.05 0.59 -0.13 -0.55 8.40 8.36 1cecA1 ASP 298 HA -0.01 0.01 0.43 -0.75 4.63 4.30 1cecA1 ASP 298 HB2 -0.07 0.16 0.18 -0.04 2.71 2.93 1cecA1 ASP 298 HB3 -0.01 -0.11 -0.03 -0.04 2.70 2.50 1cecA1 TYR 299 H -0.26 0.65 -0.13 -0.55 8.29 8.00 1cecA1 TYR 299 HA -0.47 -0.01 0.49 -0.75 4.56 3.81 1cecA1 TYR 299 HB2 -1.44 0.02 0.08 -0.04 3.06 1.68 1cecA1 TYR 299 HB3 -0.71 0.07 0.09 -0.04 2.98 2.39 1cecA1 TYR 299 HD2 -0.83 -0.02 -0.07 -0.04 7.15 6.20 1cecA1 TYR 299 HE2 -1.22 0.01 -0.09 -0.04 6.85 5.51 1cecA1 ILE 300 H -0.10 0.80 -0.04 -0.55 8.25 8.36 1cecA1 ILE 300 HA -0.33 0.03 0.39 -0.75 4.18 3.51 1cecA1 ILE 300 HB 0.02 0.07 0.12 -0.04 1.89 2.05 1cecA1 ILE 300 HG12 0.15 -0.04 0.02 -0.04 1.49 1.59 1cecA1 ILE 300 HG13 0.19 -0.01 -0.14 -0.04 1.21 1.20 1cecA1 ILE 300 HG23 -0.02 0.04 -0.12 -0.04 0.93 0.79 1cecA1 ILE 300 HD13 0.10 0.00 -0.01 -0.04 0.88 0.93 1cecA1 SER 301 H -0.12 0.42 -0.36 -0.55 8.46 7.85 1cecA1 SER 301 HA -0.09 0.05 0.43 -0.75 4.49 4.13 1cecA1 SER 301 HB2 -0.07 -0.08 0.07 -0.04 3.95 3.83 1cecA1 SER 301 HB3 -0.05 0.06 0.13 -0.04 3.93 4.03 1cecA1 LEU 302 H -0.22 0.40 -0.27 -0.55 8.37 7.74 1cecA1 LEU 302 HA -0.13 -0.00 0.47 -0.75 4.35 3.94 1cecA1 LEU 302 HB2 -0.34 0.22 0.19 -0.04 1.64 1.66 1cecA1 LEU 302 HB3 -0.03 -0.05 -0.03 -0.04 1.64 1.50 1cecA1 LEU 302 HG -0.08 0.14 0.07 -0.04 1.64 1.74 1cecA1 LEU 302 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.74 1cecA1 LEU 302 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.89 1cecA1 LEU 303 H -0.42 0.49 -0.09 -0.55 8.37 7.81 1cecA1 LEU 303 HA -0.13 -0.02 0.36 -0.75 4.35 3.80 1cecA1 LEU 303 HB2 -0.32 0.06 0.14 -0.04 1.64 1.49 1cecA1 LEU 303 HB3 -0.19 0.31 0.04 -0.04 1.64 1.77 1cecA1 LEU 303 HG -1.22 0.10 -0.06 -0.04 1.64 0.42 1cecA1 LEU 303 HD13 -0.61 -0.00 -0.17 -0.04 0.93 0.10 1cecA1 LEU 303 HD23 -0.34 -0.03 -0.12 -0.04 0.89 0.36 1cecA1 GLU 304 H -0.14 0.64 -0.14 -0.55 8.60 8.41 1cecA1 GLU 304 HA -0.04 0.05 0.42 -0.75 4.29 3.96 1cecA1 GLU 304 HB2 -0.08 0.03 0.19 -0.04 2.09 2.18 1cecA1 GLU 304 HB3 -0.06 -0.06 0.04 -0.04 1.99 1.88 1cecA1 GLU 304 HG2 -0.03 -0.00 0.02 -0.04 2.34 2.29 1cecA1 GLU 304 HG3 -0.06 0.13 0.07 -0.04 2.34 2.44 1cecA1 GLU 305 H -0.15 0.51 -0.19 -0.55 8.60 8.22 1cecA1 GLU 305 HA -0.18 -0.02 0.36 -0.75 4.29 3.69 1cecA1 GLU 305 HB2 -0.25 -0.02 0.14 -0.04 2.09 1.92 1cecA1 GLU 305 HB3 -0.43 0.10 0.22 -0.04 1.99 1.84 1cecA1 GLU 305 HG2 -1.14 0.03 -0.27 -0.04 2.34 0.92 1cecA1 GLU 305 HG3 -0.37 -0.04 0.04 -0.04 2.34 1.92 1cecA1 TYR 306 H -0.04 0.50 -0.24 -0.55 8.29 7.96 1cecA1 TYR 306 HA -0.02 0.12 0.76 -0.75 4.56 4.66 1cecA1 TYR 306 HB2 -0.04 0.05 0.01 -0.04 3.06 3.04 1cecA1 TYR 306 HB3 -0.01 -0.04 0.09 -0.04 2.98 2.98 1cecA1 TYR 306 HD2 -0.05 0.11 -0.03 -0.04 7.15 7.14 1cecA1 TYR 306 HE2 -0.03 -0.06 -0.03 -0.04 6.85 6.68 1cecA1 ASP 307 H 0.00 0.32 -0.53 -0.55 8.40 7.66 1cecA1 ASP 307 HA 0.02 0.04 0.32 -0.75 4.63 4.26 1cecA1 ASP 307 HB2 0.02 0.00 -0.05 -0.04 2.71 2.64 1cecA1 ASP 307 HB3 0.05 0.09 -0.09 -0.04 2.70 2.71 1cecA1 ILE 308 H 0.04 0.62 0.03 -0.55 8.25 8.39 1cecA1 ILE 308 HA 0.11 0.17 0.89 -0.75 4.18 4.60 1cecA1 ILE 308 HB 0.03 -0.10 0.05 -0.04 1.89 1.83 1cecA1 ILE 308 HG12 0.15 0.06 -0.17 -0.04 1.49 1.49 1cecA1 ILE 308 HG13 0.13 0.06 -0.51 -0.04 1.21 0.85 1cecA1 ILE 308 HG23 0.20 0.03 -0.24 -0.04 0.93 0.88 1cecA1 ILE 308 HD13 0.14 -0.05 -0.13 -0.04 0.88 0.80 1cecA1 GLY 309 H 0.16 0.23 0.21 -0.55 8.43 8.49 1cecA1 GLY 309 HA2 0.15 0.25 0.81 -0.51 4.01 4.71 1cecA1 GLY 309 HA3 0.26 0.07 0.46 -0.51 4.01 4.29 1cecA1 GLY 310 H 0.29 0.61 0.22 -0.55 8.43 9.01 1cecA1 GLY 310 HA2 -0.56 -0.04 0.26 -0.51 4.01 3.15 1cecA1 GLY 310 HA3 0.08 0.04 0.32 -0.51 4.01 3.94 1cecA1 ALA 311 H 0.11 0.57 0.08 -0.55 8.40 8.61 1cecA1 ALA 311 HA 0.11 0.25 0.60 -0.75 4.34 4.55 1cecA1 ALA 311 HB3 0.17 0.01 -0.33 -0.04 1.41 1.22 1cecA1 VAL 312 H -0.08 0.53 0.15 -0.55 8.24 8.28 1cecA1 VAL 312 HA -1.22 0.10 0.51 -0.75 4.13 2.77 1cecA1 VAL 312 HB -0.19 0.04 0.08 -0.04 2.12 2.02 1cecA1 VAL 312 HG13 0.00 0.02 0.02 -0.04 0.97 0.97 1cecA1 VAL 312 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 1cecA1 TRP 313 H -0.01 0.67 0.38 -0.55 7.97 8.45 1cecA1 TRP 313 HA -0.07 -0.05 0.77 -0.75 4.62 4.52 1cecA1 TRP 313 HB2 -0.11 -0.04 0.07 -0.04 3.23 3.12 1cecA1 TRP 313 HB3 -0.06 0.03 -0.01 -0.04 3.23 3.15 1cecA1 TRP 313 HD1 -0.89 0.02 -0.26 -0.04 7.22 6.06 1cecA1 TRP 313 HE1 -0.40 0.06 -0.08 -0.04 10.20 9.74 1cecA1 TRP 313 HE3 -0.08 0.12 -0.01 -0.04 7.59 7.58 1cecA1 TRP 313 HZ2 -0.21 -0.01 -0.07 -0.04 7.44 7.10 1cecA1 TRP 313 HZ3 -0.06 0.01 -0.07 -0.04 7.13 6.97 1cecA1 TRP 313 HH2 -0.19 -0.08 -0.05 -0.04 7.19 6.82 1cecA1 ASN 314 H -0.05 0.63 0.08 -0.55 8.53 8.64 1cecA1 ASN 314 HA -0.50 0.06 0.41 -0.75 4.76 3.97 1cecA1 ASN 314 HB2 -1.96 -0.04 -0.09 -0.04 2.88 0.75 1cecA1 ASN 314 HB3 -0.49 0.08 -0.33 -0.04 2.79 2.01 1cecA1 ASN 314 HD21 -0.25 0.27 -0.05 -0.04 7.03 6.96 1cecA1 ASN 314 HD22 -0.30 0.18 -0.42 -0.04 7.74 7.16 1cecA1 TYR 315 H -0.17 0.45 0.24 -0.55 8.29 8.25 1cecA1 TYR 315 HA -0.12 0.05 0.48 -0.75 4.56 4.21 1cecA1 TYR 315 HB2 -0.25 0.12 0.13 -0.04 3.06 3.02 1cecA1 TYR 315 HB3 -0.23 -0.07 0.29 -0.04 2.98 2.93 1cecA1 TYR 315 HD2 -0.28 -0.00 -0.01 -0.04 7.15 6.82 1cecA1 TYR 315 HE2 -0.87 0.02 -0.05 -0.04 6.85 5.91 1cecA1 LYS 316 H -0.19 0.27 0.06 -0.55 8.42 8.01 1cecA1 LYS 316 HA -0.26 0.15 0.80 -0.75 4.32 4.26 1cecA1 LYS 316 HB2 -0.35 -0.04 -0.02 -0.04 1.87 1.42 1cecA1 LYS 316 HB3 -0.90 0.07 -0.24 -0.04 1.79 0.68 1cecA1 LYS 316 HG2 -0.53 -0.02 -0.05 -0.04 1.46 0.81 1cecA1 LYS 316 HG3 -0.30 -0.03 -0.25 -0.04 1.46 0.84 1cecA1 LYS 316 HD2 -1.30 0.07 -0.04 -0.04 1.69 0.39 1cecA1 LYS 316 HD3 -0.41 -0.09 -0.08 -0.04 1.68 1.06 1cecA1 LYS 316 HE2 -0.44 -0.01 -0.07 -0.04 2.99 2.43 1cecA1 LYS 316 HE3 -0.54 -0.04 -0.05 -0.04 2.99 2.31 1cecA1 LYS 317 H -0.07 0.15 0.13 -0.55 8.42 8.07 1cecA1 LYS 317 HA 0.03 -0.01 0.34 -0.75 4.32 3.92 1cecA1 LYS 317 HB2 0.28 0.31 -0.02 -0.04 1.87 2.40 1cecA1 LYS 317 HB3 0.11 -0.19 0.23 -0.04 1.79 1.90 1cecA1 LYS 317 HG2 0.07 -0.02 -0.15 -0.04 1.46 1.32 1cecA1 LYS 317 HG3 0.33 0.07 -0.03 -0.04 1.46 1.79 1cecA1 LYS 317 HD2 0.07 -0.00 0.07 -0.04 1.69 1.78 1cecA1 LYS 317 HD3 0.03 -0.05 0.10 -0.04 1.68 1.72 1cecA1 LYS 317 HE2 0.03 0.01 0.04 -0.04 2.99 3.02 1cecA1 LYS 317 HE3 0.00 -0.03 0.04 -0.04 2.99 2.96 1cecA1 MET 318 H 0.06 0.17 0.15 -0.55 8.47 8.29 1cecA1 MET 318 HA 0.06 0.05 0.29 -0.75 4.52 4.17 1cecA1 MET 318 HB2 -0.17 0.23 -0.32 -0.04 2.15 1.85 1cecA1 MET 318 HB3 0.11 -0.02 0.10 -0.04 2.03 2.17 1cecA1 MET 318 HG2 0.01 0.04 -0.18 -0.04 2.63 2.46 1cecA1 MET 318 HG3 -0.15 -0.04 -0.36 -0.04 2.56 1.97 1cecA1 MET 318 HE3 -0.03 0.03 0.05 -0.04 2.10 2.11 1cecA1 ASP 319 H 0.10 0.01 -0.43 -0.55 8.40 7.53 1cecA1 ASP 319 HA 0.09 0.00 0.25 -0.75 4.63 4.21 1cecA1 ASP 319 HB2 0.52 0.22 -0.12 -0.04 2.71 3.29 1cecA1 ASP 319 HB3 0.18 -0.03 0.15 -0.04 2.70 2.97 1cecA1 PHE 320 H 0.25 0.26 -0.87 -0.55 8.34 7.43 1cecA1 PHE 320 HA 0.03 0.15 0.76 -0.75 4.62 4.81 1cecA1 PHE 320 HB2 0.08 -0.03 -0.22 -0.04 3.15 2.94 1cecA1 PHE 320 HB3 0.15 0.19 -0.15 -0.04 3.06 3.21 1cecA1 PHE 320 HD2 0.24 0.13 -0.26 -0.04 7.28 7.35 1cecA1 PHE 320 HE2 0.21 0.03 -0.26 -0.04 7.38 7.32 1cecA1 PHE 320 HZ -1.09 -0.02 -0.10 -0.04 7.32 6.07 1cecA1 GLU 321 H 0.01 -0.11 -0.26 -0.55 8.60 7.70 1cecA1 GLU 321 HA -0.08 0.14 0.11 -0.75 4.29 3.70 1cecA1 GLU 321 HB2 -0.10 0.28 0.04 -0.04 2.09 2.27 1cecA1 GLU 321 HB3 -0.06 -0.24 0.10 -0.04 1.99 1.75 1cecA1 GLU 321 HG2 -0.05 0.08 -0.07 -0.04 2.34 2.26 1cecA1 GLU 321 HG3 -0.06 0.01 -0.10 -0.04 2.34 2.15 1cecA1 ILE 322 H -0.08 0.40 0.28 -0.55 8.25 8.30 1cecA1 ILE 322 HA -0.09 0.08 0.81 -0.75 4.18 4.22 1cecA1 ILE 322 HB 0.06 0.09 0.18 -0.04 1.89 2.18 1cecA1 ILE 322 HG12 -0.01 0.22 -0.05 -0.04 1.49 1.61 1cecA1 ILE 322 HG13 0.00 -0.05 -0.13 -0.04 1.21 0.99 1cecA1 ILE 322 HG23 -0.11 -0.03 -0.03 -0.04 0.93 0.72 1cecA1 ILE 322 HD13 -0.07 -0.01 -0.06 -0.04 0.88 0.71 1cecA1 TYR 323 H -0.09 0.46 0.39 -0.55 8.29 8.51 1cecA1 TYR 323 HA -0.12 0.08 1.00 -0.75 4.56 4.76 1cecA1 TYR 323 HB2 -0.65 0.09 0.05 -0.04 3.06 2.51 1cecA1 TYR 323 HB3 -0.29 0.05 -0.10 -0.04 2.98 2.59 1cecA1 TYR 323 HD2 -0.03 -0.04 -0.50 -0.04 7.15 6.54 1cecA1 TYR 323 HE2 0.10 0.05 -0.11 -0.04 6.85 6.85 1cecA1 ASN 324 H -0.02 0.69 0.21 -0.55 8.53 8.87 1cecA1 ASN 324 HA -0.07 0.09 0.56 -0.75 4.76 4.58 1cecA1 ASN 324 HB2 -0.04 -0.19 -0.08 -0.04 2.88 2.53 1cecA1 ASN 324 HB3 -0.05 -0.04 0.14 -0.04 2.79 2.80 1cecA1 ASN 324 HD21 -0.04 0.12 -0.23 -0.04 7.03 6.84 1cecA1 ASN 324 HD22 -0.02 -0.16 -0.07 -0.04 7.74 7.45 1cecA1 GLU 325 H -0.07 0.15 0.16 -0.55 8.60 8.30 1cecA1 GLU 325 HA -0.16 0.16 0.34 -0.75 4.29 3.88 1cecA1 GLU 325 HB2 -0.05 -0.02 0.13 -0.04 2.09 2.11 1cecA1 GLU 325 HB3 -0.07 0.08 0.08 -0.04 1.99 2.04 1cecA1 GLU 325 HG2 -0.05 -0.06 0.10 -0.04 2.34 2.29 1cecA1 GLU 325 HG3 -0.02 0.03 0.05 -0.04 2.34 2.35 1cecA1 ASP 326 H -0.05 0.02 -0.25 -0.55 8.40 7.57 1cecA1 ASP 326 HA -0.06 0.15 0.45 -0.75 4.63 4.43 1cecA1 ASP 326 HB2 -0.03 0.07 0.11 -0.04 2.71 2.82 1cecA1 ASP 326 HB3 -0.03 -0.02 0.05 -0.04 2.70 2.66 1cecA1 ARG 327 H -0.09 0.25 -0.91 -0.55 8.46 7.17 1cecA1 ARG 327 HA -0.09 0.07 0.19 -0.75 4.34 3.77 1cecA1 ARG 327 HB2 -0.07 0.11 -0.32 -0.04 1.90 1.58 1cecA1 ARG 327 HB3 -0.09 -0.00 0.17 -0.04 1.80 1.83 1cecA1 ARG 327 HG2 -0.11 -0.01 -0.02 -0.04 1.67 1.49 1cecA1 ARG 327 HG3 -0.13 0.09 -0.10 -0.04 1.67 1.49 1cecA1 ARG 327 HD2 -0.16 0.08 -0.17 -0.04 3.22 2.93 1cecA1 ARG 327 HD3 -0.18 -0.12 -0.20 -0.04 3.22 2.68 1cecA1 LYS 328 H 0.05 -0.06 -0.32 -0.55 8.42 7.53 1cecA1 LYS 328 HA 0.13 0.27 0.82 -0.75 4.32 4.79 1cecA1 LYS 328 HB2 0.01 -0.14 -0.09 -0.04 1.87 1.60 1cecA1 LYS 328 HB3 -0.00 0.06 -0.08 -0.04 1.79 1.73 1cecA1 LYS 328 HG2 0.01 0.02 0.03 -0.04 1.46 1.49 1cecA1 LYS 328 HG3 0.02 0.12 -0.09 -0.04 1.46 1.47 1cecA1 LYS 328 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 1cecA1 LYS 328 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 1cecA1 LYS 328 HE2 -0.01 0.09 -0.04 -0.04 2.99 2.99 1cecA1 LYS 328 HE3 -0.01 -0.08 -0.08 -0.04 2.99 2.78 1cecA1 PRO 329 HA -0.68 0.17 0.68 -0.51 4.44 4.09 1cecA1 PRO 329 HB2 -0.29 0.02 -0.11 -0.04 2.28 1.86 1cecA1 PRO 329 HB3 -0.67 0.10 0.07 -0.04 2.02 1.48 1cecA1 PRO 329 HG2 -0.10 -0.08 -0.07 -0.04 2.03 1.75 1cecA1 PRO 329 HG3 -0.07 0.08 0.01 -0.04 2.03 2.01 1cecA1 PRO 329 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 1cecA1 PRO 329 HD3 0.14 0.24 0.13 -0.04 3.65 4.11 1cecA1 VAL 330 H -0.25 0.87 0.38 -0.55 8.24 8.69 1cecA1 VAL 330 HA -0.08 -0.00 0.43 -0.75 4.13 3.72 1cecA1 VAL 330 HB -0.12 0.13 0.15 -0.04 2.12 2.23 1cecA1 VAL 330 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.76 1cecA1 VAL 330 HG23 -0.09 -0.00 -0.23 -0.04 0.95 0.58 1cecA1 SER 331 H -0.15 0.26 -0.16 -0.55 8.46 7.87 1cecA1 SER 331 HA -0.05 0.14 0.61 -0.75 4.49 4.44 1cecA1 SER 331 HB2 -0.03 0.18 -0.05 -0.04 3.95 4.01 1cecA1 SER 331 HB3 -0.04 0.03 -0.00 -0.04 3.93 3.87 1cecA1 GLN 332 H -0.04 0.21 0.14 -0.55 8.47 8.23 1cecA1 GLN 332 HA -0.06 0.18 0.56 -0.75 4.36 4.29 1cecA1 GLN 332 HB2 -0.03 0.06 0.11 -0.04 2.15 2.25 1cecA1 GLN 332 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.03 1cecA1 GLN 332 HG2 -0.01 0.03 0.01 -0.04 2.40 2.39 1cecA1 GLN 332 HG3 -0.02 -0.00 -0.10 -0.04 2.39 2.23 1cecA1 GLN 332 HE21 -0.00 0.12 0.04 -0.04 6.97 7.09 1cecA1 GLN 332 HE22 -0.02 -0.03 0.06 -0.04 7.69 7.65 1cecA1 GLU 333 H -0.02 0.05 -0.03 -0.55 8.60 8.06 1cecA1 GLU 333 HA -0.00 0.16 0.41 -0.75 4.29 4.11 1cecA1 GLU 333 HB2 0.01 -0.07 0.08 -0.04 2.09 2.07 1cecA1 GLU 333 HB3 0.02 0.07 -0.01 -0.04 1.99 2.03 1cecA1 GLU 333 HG2 0.01 0.03 0.02 -0.04 2.34 2.37 1cecA1 GLU 333 HG3 0.00 0.08 0.02 -0.04 2.34 2.40 1cecA1 LEU 334 H -0.02 -0.01 -0.34 -0.55 8.37 7.45 1cecA1 LEU 334 HA 0.02 0.08 0.34 -0.75 4.35 4.04 1cecA1 LEU 334 HB2 -0.01 -0.07 0.05 -0.04 1.64 1.56 1cecA1 LEU 334 HB3 -0.06 0.09 0.11 -0.04 1.64 1.74 1cecA1 LEU 334 HG -0.13 0.06 -0.11 -0.04 1.64 1.42 1cecA1 LEU 334 HD13 -0.22 -0.01 0.00 -0.04 0.93 0.66 1cecA1 LEU 334 HD23 -0.08 0.00 -0.04 -0.04 0.89 0.74 1cecA1 VAL 335 H -0.05 0.34 -0.11 -0.55 8.24 7.87 1cecA1 VAL 335 HA 0.08 0.04 0.37 -0.75 4.13 3.86 1cecA1 VAL 335 HB -0.05 0.00 0.20 -0.04 2.12 2.23 1cecA1 VAL 335 HG13 0.07 0.03 -0.10 -0.04 0.97 0.93 1cecA1 VAL 335 HG23 -0.17 -0.01 0.06 -0.04 0.95 0.80 1cecA1 ASN 336 H -0.03 0.51 -0.18 -0.55 8.53 8.28 1cecA1 ASN 336 HA -0.08 0.12 0.36 -0.75 4.76 4.41 1cecA1 ASN 336 HB2 -0.02 0.02 0.13 -0.04 2.88 2.98 1cecA1 ASN 336 HB3 -0.03 -0.03 -0.02 -0.04 2.79 2.66 1cecA1 ASN 336 HD21 -0.02 -0.08 -0.06 -0.04 7.03 6.84 1cecA1 ASN 336 HD22 -0.01 -0.10 -0.06 -0.04 7.74 7.52 1cecA1 ILE 337 H 0.00 0.43 -0.25 -0.55 8.25 7.88 1cecA1 ILE 337 HA 0.01 0.01 0.48 -0.75 4.18 3.94 1cecA1 ILE 337 HB 0.06 0.14 0.19 -0.04 1.89 2.25 1cecA1 ILE 337 HG12 0.04 -0.04 0.02 -0.04 1.49 1.48 1cecA1 ILE 337 HG13 0.03 0.05 0.04 -0.04 1.21 1.28 1cecA1 ILE 337 HG23 0.12 -0.02 -0.25 -0.04 0.93 0.74 1cecA1 ILE 337 HD13 0.08 -0.05 -0.09 -0.04 0.88 0.77 1cecA1 LEU 338 H 0.05 0.52 -0.05 -0.55 8.37 8.34 1cecA1 LEU 338 HA 0.20 0.01 0.36 -0.75 4.35 4.16 1cecA1 LEU 338 HB2 0.20 0.07 0.09 -0.04 1.64 1.96 1cecA1 LEU 338 HB3 0.41 -0.02 0.01 -0.04 1.64 2.00 1cecA1 LEU 338 HG 0.09 0.16 0.05 -0.04 1.64 1.90 1cecA1 LEU 338 HD13 0.03 -0.04 -0.11 -0.04 0.93 0.77 1cecA1 LEU 338 HD23 0.38 -0.02 -0.04 -0.04 0.89 1.17 1cecA1 ALA 339 H -0.20 0.48 -0.31 -0.55 8.40 7.82 1cecA1 ALA 339 HA -0.52 0.05 0.42 -0.75 4.34 3.54 1cecA1 ALA 339 HB3 -0.48 -0.01 -0.01 -0.04 1.41 0.87 1cecA1 ARG 340 H -0.04 0.30 -0.70 -0.55 8.46 7.48 1cecA1 ARG 340 HA -0.01 0.06 0.16 -0.75 4.34 3.79 1cecA1 ARG 340 HB2 0.01 0.11 -0.14 -0.04 1.90 1.84 1cecA1 ARG 340 HB3 0.01 -0.08 0.03 -0.04 1.80 1.72 1cecA1 ARG 340 HG2 0.03 0.03 -0.02 -0.04 1.67 1.66 1cecA1 ARG 340 HG3 0.07 0.12 -0.20 -0.04 1.67 1.62 1cecA1 ARG 340 HD2 0.05 -0.04 -0.12 -0.04 3.22 3.07 1cecA1 ARG 340 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09