============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. TRP 3 1.040 61.832 85.088 50.919 -99.200 -91.000 TRP6 3 1.020 59.941 86.225 51.769 -99.200 -91.000 PHE 4 1.000 65.861 91.901 49.730 -99.200 -91.000 HIS 9 0.900 60.322 87.769 47.086 -99.200 -91.000 TRP 12 1.040 53.959 85.567 45.883 -99.200 -91.000 TRP6 12 1.020 53.528 87.723 46.764 -99.200 -91.000 PHE 21 1.000 51.799 96.739 36.322 -99.200 -91.000 PHE 23 1.000 41.793 97.891 42.977 -99.200 -91.000 PHE 33 1.000 45.090 106.877 34.222 -99.200 -91.000 TRP 35 1.040 39.698 108.494 45.758 -99.200 -91.000 TRP6 35 1.020 40.937 110.327 46.597 -99.200 -91.000 HIS 48 0.900 41.848 114.556 43.747 -99.200 -91.000 TRP 50 1.040 46.606 113.507 44.301 -99.200 -91.000 TRP6 50 1.020 46.595 111.362 45.319 -99.200 -91.000 HIS 56 0.900 56.224 105.829 38.155 -99.200 -91.000 TYR 58 0.840 48.202 101.363 34.348 -99.200 -91.000 TYR 69 0.840 52.512 103.166 23.525 -99.200 -91.000 HIS 74 0.900 42.701 108.113 29.540 -99.200 -91.000 TYR 87 0.840 45.857 132.678 34.705 -99.200 -91.000 TRP 90 1.040 49.603 119.627 33.671 -99.200 -91.000 TRP6 90 1.020 51.916 120.111 33.777 -99.200 -91.000 TYR 91 0.840 43.112 124.572 35.486 -99.200 -91.000 TYR 107 0.840 50.964 116.613 46.706 -99.200 -91.000 HIS 109 0.900 51.774 121.960 39.132 -99.200 -91.000 PHE 110 1.000 58.807 119.554 42.592 -99.200 -91.000 PHE 111 1.000 53.774 111.919 43.384 -99.200 -91.000 HIS 124 0.900 52.535 108.599 23.452 -99.200 -91.000 TYR 133 0.840 53.584 123.121 29.585 -99.200 -91.000 TYR 141 0.840 55.098 129.911 37.043 -99.200 -91.000 PHE 142 1.000 55.179 124.379 41.316 -99.200 -91.000 TRP 143 1.040 65.839 124.634 40.988 -99.200 -91.000 TRP6 143 1.020 66.515 123.458 42.924 -99.200 -91.000 TRP 153 1.040 54.197 129.333 42.705 -99.200 -91.000 TRP6 153 1.020 54.913 131.556 42.315 -99.200 -91.000 PHE 157 1.000 51.619 128.867 38.003 -99.200 -91.000 TYR 163 0.840 54.350 124.153 54.640 -99.200 -91.000 HIS 170 0.900 56.385 112.409 46.771 -99.200 -91.000 PHE 175 1.000 64.224 118.212 40.791 -99.200 -91.000 TYR 179 0.840 71.726 111.580 36.162 -99.200 -91.000 HIS 183 0.900 72.572 109.310 30.926 -99.200 -91.000 TRP 187 1.040 67.250 117.870 35.089 -99.200 -91.000 TRP6 187 1.020 65.376 119.170 35.711 -99.200 -91.000 HIS 200 0.900 75.352 115.152 56.141 -99.200 -91.000 TYR 208 0.840 70.223 110.049 60.784 -99.200 -91.000 HIS 213 0.900 54.633 120.351 58.923 -99.200 -91.000 PHE 214 1.000 62.143 122.411 56.690 -99.200 -91.000 TRP 218 1.040 63.888 126.497 52.225 -99.200 -91.000 TRP6 218 1.020 62.865 124.366 52.112 -99.200 -91.000 TYR 224 0.840 52.443 124.096 59.456 -99.200 -91.000 HIS 231 0.900 43.395 119.352 61.521 -99.200 -91.000 PHE 233 1.000 47.404 120.103 53.514 -99.200 -91.000 TYR 236 0.840 53.097 118.116 67.087 -99.200 -91.000 HIS 242 0.900 55.927 111.743 53.992 -99.200 -91.000 TRP 243 1.040 60.628 110.400 59.609 -99.200 -91.000 TRP6 243 1.020 60.838 109.757 61.883 -99.200 -91.000 TRP 246 1.040 62.798 112.575 52.827 -99.200 -91.000 TRP6 246 1.020 63.807 114.213 51.451 -99.200 -91.000 HIS 251 0.900 66.324 104.243 43.807 -99.200 -91.000 HIS 253 0.900 76.175 104.772 47.055 -99.200 -91.000 PHE 260 1.000 82.614 104.219 34.945 -99.200 -91.000 TRP 266 1.040 76.491 113.668 52.456 -99.200 -91.000 TRP6 266 1.020 74.277 114.108 51.747 -99.200 -91.000 PHE 275 1.000 65.790 99.623 57.585 -99.200 -91.000 HIS 276 0.900 68.376 103.032 65.101 -99.200 -91.000 TRP 283 1.040 58.196 96.528 63.641 -99.200 -91.000 TRP6 283 1.020 56.616 96.086 61.935 -99.200 -91.000 PHE 291 1.000 57.403 100.346 59.727 -99.200 -91.000 TYR 293 0.840 50.220 109.141 58.221 -99.200 -91.000 TRP 297 1.040 58.949 117.855 66.883 -99.200 -91.000 TRP6 297 1.020 59.553 117.153 64.702 -99.200 -91.000 TRP 309 1.040 51.577 106.433 52.594 -99.200 -91.000 TRP6 309 1.020 53.552 107.466 53.381 -99.200 -91.000 TYR 318 0.840 66.380 95.590 45.911 -99.200 -91.000 TYR 321 0.840 70.517 91.739 50.297 -99.200 -91.000 TYR 329 0.840 69.831 97.277 56.318 -99.200 -91.000 TRP 332 1.040 64.380 94.968 60.242 -99.200 -91.000 TRP6 332 1.020 62.663 95.115 61.869 -99.200 -91.000 TYR 333 0.840 61.524 92.227 50.334 -99.200 -91.000 TRP 336 1.040 58.681 95.626 57.974 -99.200 -91.000 TRP6 336 1.020 60.619 96.849 57.365 -99.200 -91.000 TRP 337 1.040 57.175 91.245 50.432 -99.200 -91.000 TRP6 337 1.020 55.151 91.814 49.334 -99.200 -91.000 TYR 339 0.840 51.482 94.728 59.133 -99.200 -91.000 TYR 343 0.840 47.787 91.548 60.758 -99.200 -91.000 TYR 346 0.840 45.833 87.373 47.365 -99.200 -91.000 TRP 351 1.040 48.587 95.060 48.419 -99.200 -91.000 TRP6 351 1.020 50.639 95.186 49.596 -99.200 -91.000 TRP 352 1.040 41.799 95.384 53.342 -99.200 -91.000 TRP6 352 1.020 39.571 95.988 52.804 -99.200 -91.000 TYR 369 0.840 54.013 106.741 43.704 -99.200 -91.000 HIS 370 0.900 53.251 105.585 48.106 -99.200 -91.000 HIS 373 0.900 57.886 103.655 45.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2afaC1 LEU 3 HA -0.30 -0.03 0.17 -0.75 4.35 3.43 2afaC1 LEU 3 HB2 -0.10 -0.00 0.03 -0.04 1.64 1.52 2afaC1 LEU 3 HB3 -0.06 -0.05 0.04 -0.04 1.64 1.53 2afaC1 LEU 3 HG -0.08 0.01 -0.19 -0.04 1.64 1.34 2afaC1 LEU 3 HD13 -0.14 -0.01 -0.00 -0.04 0.93 0.74 2afaC1 LEU 3 HD23 -0.05 -0.00 -0.03 -0.04 0.89 0.78 2afaC1 LYS 4 H 0.01 0.17 0.03 -0.55 8.42 8.07 2afaC1 LYS 4 HA -0.05 0.13 0.98 -0.75 4.32 4.63 2afaC1 LYS 4 HB2 0.07 -0.03 0.15 -0.04 1.87 2.02 2afaC1 LYS 4 HB3 0.09 0.07 -0.03 -0.04 1.79 1.88 2afaC1 LYS 4 HG2 -0.00 -0.04 -0.24 -0.04 1.46 1.15 2afaC1 LYS 4 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.40 2afaC1 LYS 4 HD2 0.07 -0.02 -0.04 -0.04 1.69 1.65 2afaC1 LYS 4 HD3 0.09 0.04 -0.05 -0.04 1.68 1.72 2afaC1 LYS 4 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 2afaC1 LYS 4 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 2afaC1 TRP 5 H -0.07 0.10 0.09 -0.55 7.97 7.54 2afaC1 TRP 5 HA -0.11 0.17 0.97 -0.75 4.62 4.89 2afaC1 TRP 5 HB2 -0.46 -0.02 0.05 -0.04 3.23 2.77 2afaC1 TRP 5 HB3 -0.87 -0.01 -0.08 -0.04 3.23 2.23 2afaC1 TRP 5 HD1 -0.15 0.14 -0.69 -0.04 7.22 6.47 2afaC1 TRP 5 HE1 -0.15 0.01 -0.12 -0.04 10.20 9.90 2afaC1 TRP 5 HE3 -0.41 0.01 -0.10 -0.04 7.59 7.05 2afaC1 TRP 5 HZ2 -0.18 -0.00 -0.06 -0.04 7.44 7.15 2afaC1 TRP 5 HZ3 -0.15 0.03 -0.02 -0.04 7.13 6.96 2afaC1 TRP 5 HH2 -0.18 0.01 -0.03 -0.04 7.19 6.96 2afaC1 PHE 6 H -0.21 0.01 0.11 -0.55 8.34 7.70 2afaC1 PHE 6 HA 0.15 0.05 0.34 -0.75 4.62 4.41 2afaC1 PHE 6 HB2 -0.29 -0.04 0.06 -0.04 3.15 2.84 2afaC1 PHE 6 HB3 0.07 0.12 -0.04 -0.04 3.06 3.17 2afaC1 PHE 6 HD2 -0.87 0.02 0.01 -0.04 7.28 6.39 2afaC1 PHE 6 HE2 -0.83 0.00 -0.12 -0.04 7.38 6.39 2afaC1 PHE 6 HZ -0.18 -0.01 -0.23 -0.04 7.32 6.85 2afaC1 ASN 7 H 0.33 0.20 0.14 -0.55 8.53 8.65 2afaC1 ASN 7 HA 0.19 0.01 0.20 -0.75 4.76 4.41 2afaC1 ASN 7 HB2 0.22 0.13 -0.17 -0.04 2.88 3.02 2afaC1 ASN 7 HB3 0.16 0.20 0.02 -0.04 2.79 3.13 2afaC1 ASN 7 HD21 0.28 0.07 -0.12 -0.04 7.03 7.21 2afaC1 ASN 7 HD22 0.20 -0.03 -0.11 -0.04 7.74 7.76 2afaC1 THR 8 H 0.22 0.33 -0.15 -0.55 8.28 8.13 2afaC1 THR 8 HA 0.11 0.20 0.95 -0.75 4.39 4.89 2afaC1 THR 8 HB 0.09 -0.13 0.08 -0.04 4.32 4.33 2afaC1 THR 8 HG23 0.14 0.13 -0.29 -0.04 1.22 1.16 2afaC1 LEU 9 H 0.07 0.22 0.13 -0.55 8.37 8.25 2afaC1 LEU 9 HA 0.06 0.12 0.38 -0.75 4.35 4.14 2afaC1 LEU 9 HB2 0.04 -0.03 0.13 -0.04 1.64 1.74 2afaC1 LEU 9 HB3 0.03 0.04 0.01 -0.04 1.64 1.68 2afaC1 LEU 9 HG 0.05 -0.04 0.06 -0.04 1.64 1.68 2afaC1 LEU 9 HD13 0.03 0.02 0.02 -0.04 0.93 0.96 2afaC1 LEU 9 HD23 0.04 0.03 -0.01 -0.04 0.89 0.92 2afaC1 SER 10 H 0.04 0.10 -0.14 -0.55 8.46 7.91 2afaC1 SER 10 HA 0.01 0.09 0.38 -0.75 4.49 4.22 2afaC1 SER 10 HB2 -0.02 0.05 -0.00 -0.04 3.95 3.93 2afaC1 SER 10 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 2afaC1 HIS 11 H 0.08 0.14 -0.19 -0.55 8.41 7.89 2afaC1 HIS 11 HA -0.24 0.05 0.45 -0.75 4.63 4.14 2afaC1 HIS 11 HB2 -0.25 -0.01 0.12 -0.04 3.26 3.08 2afaC1 HIS 11 HB3 0.03 0.17 0.13 -0.04 3.20 3.49 2afaC1 HIS 11 HD2 0.30 0.01 -0.24 -0.04 6.97 6.99 2afaC1 HIS 11 HE1 -0.86 0.02 -0.06 -0.04 7.75 6.81 2afaC1 ASN 12 H 0.07 0.56 -0.06 -0.55 8.53 8.55 2afaC1 ASN 12 HA -0.09 0.05 0.37 -0.75 4.76 4.33 2afaC1 ASN 12 HB2 0.04 0.03 0.09 -0.04 2.88 2.99 2afaC1 ASN 12 HB3 0.02 0.01 0.01 -0.04 2.79 2.79 2afaC1 ASN 12 HD21 0.11 0.02 -0.01 -0.04 7.03 7.11 2afaC1 ASN 12 HD22 0.07 0.00 -0.01 -0.04 7.74 7.76 2afaC1 ARG 13 H -0.00 0.55 -0.29 -0.55 8.46 8.17 2afaC1 ARG 13 HA -0.03 0.04 0.46 -0.75 4.34 4.05 2afaC1 ARG 13 HB2 0.00 0.12 0.15 -0.04 1.90 2.13 2afaC1 ARG 13 HB3 -0.02 -0.06 0.00 -0.04 1.80 1.67 2afaC1 ARG 13 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.63 2afaC1 ARG 13 HG3 0.01 0.15 0.02 -0.04 1.67 1.81 2afaC1 ARG 13 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2afaC1 ARG 13 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 2afaC1 TRP 14 H 0.05 0.40 -0.20 -0.55 7.97 7.68 2afaC1 TRP 14 HA -0.16 -0.02 0.39 -0.75 4.62 4.08 2afaC1 TRP 14 HB2 -0.26 0.01 0.17 -0.04 3.23 3.12 2afaC1 TRP 14 HB3 -0.43 0.16 0.19 -0.04 3.23 3.10 2afaC1 TRP 14 HD1 -0.17 -0.02 0.01 -0.04 7.22 7.00 2afaC1 TRP 14 HE1 -0.11 -0.01 -0.02 -0.04 10.20 10.02 2afaC1 TRP 14 HE3 -0.63 0.08 -0.28 -0.04 7.59 6.71 2afaC1 TRP 14 HZ2 -0.00 0.01 -0.04 -0.04 7.44 7.36 2afaC1 TRP 14 HZ3 -1.20 0.04 -0.09 -0.04 7.13 5.84 2afaC1 TRP 14 HH2 -0.10 0.02 -0.06 -0.04 7.19 7.01 2afaC1 LEU 15 H -0.07 0.52 -0.08 -0.55 8.37 8.19 2afaC1 LEU 15 HA -0.06 -0.02 0.37 -0.75 4.35 3.88 2afaC1 LEU 15 HB2 -0.06 0.09 0.16 -0.04 1.64 1.79 2afaC1 LEU 15 HB3 0.04 0.18 0.12 -0.04 1.64 1.94 2afaC1 LEU 15 HG -0.56 0.08 -0.04 -0.04 1.64 1.08 2afaC1 LEU 15 HD13 0.10 -0.02 -0.13 -0.04 0.93 0.84 2afaC1 LEU 15 HD23 0.24 -0.00 0.03 -0.04 0.89 1.12 2afaC1 GLU 16 H -0.11 0.55 -0.22 -0.55 8.60 8.28 2afaC1 GLU 16 HA -0.11 0.03 0.37 -0.75 4.29 3.83 2afaC1 GLU 16 HB2 -0.04 0.06 0.11 -0.04 2.09 2.18 2afaC1 GLU 16 HB3 -0.08 0.06 0.14 -0.04 1.99 2.08 2afaC1 GLU 16 HG2 -0.05 -0.05 -0.19 -0.04 2.34 2.01 2afaC1 GLU 16 HG3 -0.03 -0.03 0.03 -0.04 2.34 2.28 2afaC1 GLN 17 H -0.25 0.56 -0.14 -0.55 8.47 8.10 2afaC1 GLN 17 HA -0.16 0.00 0.46 -0.75 4.36 3.91 2afaC1 GLN 17 HB2 -0.43 0.16 0.18 -0.04 2.15 2.02 2afaC1 GLN 17 HB3 -0.27 -0.07 0.02 -0.04 2.02 1.67 2afaC1 GLN 17 HG2 -0.12 -0.06 0.04 -0.04 2.40 2.22 2afaC1 GLN 17 HG3 -0.13 0.03 0.06 -0.04 2.39 2.30 2afaC1 GLN 17 HE21 -0.05 -0.08 -0.08 -0.04 6.97 6.72 2afaC1 GLN 17 HE22 -0.07 0.02 -0.02 -0.04 7.69 7.58 2afaC1 GLU 18 H -0.55 0.52 -0.16 -0.55 8.60 7.86 2afaC1 GLU 18 HA -0.26 0.02 0.51 -0.75 4.29 3.81 2afaC1 GLU 18 HB2 -0.92 -0.00 0.06 -0.04 2.09 1.18 2afaC1 GLU 18 HB3 -0.44 0.15 0.10 -0.04 1.99 1.77 2afaC1 GLU 18 HG2 0.34 0.01 -0.08 -0.04 2.34 2.57 2afaC1 GLU 18 HG3 0.09 -0.03 -0.24 -0.04 2.34 2.11 2afaC1 THR 19 H -0.24 0.51 -0.25 -0.55 8.28 7.75 2afaC1 THR 19 HA -0.36 -0.03 0.33 -0.75 4.39 3.58 2afaC1 THR 19 HB -0.28 0.22 0.14 -0.04 4.32 4.36 2afaC1 THR 19 HG23 -0.99 -0.04 -0.12 -0.04 1.22 0.03 2afaC1 ASP 20 H -0.17 0.52 -0.16 -0.55 8.40 8.04 2afaC1 ASP 20 HA 0.09 0.01 0.43 -0.75 4.63 4.40 2afaC1 ASP 20 HB2 -0.05 0.14 0.15 -0.04 2.71 2.91 2afaC1 ASP 20 HB3 0.03 -0.05 -0.03 -0.04 2.70 2.62 2afaC1 ARG 21 H -0.09 0.40 -0.26 -0.55 8.46 7.96 2afaC1 ARG 21 HA 0.03 0.01 0.40 -0.75 4.34 4.03 2afaC1 ARG 21 HB2 -0.03 0.07 0.17 -0.04 1.90 2.06 2afaC1 ARG 21 HB3 -0.04 0.14 0.13 -0.04 1.80 2.00 2afaC1 ARG 21 HG2 0.03 -0.08 -0.04 -0.04 1.67 1.53 2afaC1 ARG 21 HG3 0.06 -0.02 0.07 -0.04 1.67 1.73 2afaC1 ARG 21 HD2 0.13 0.01 0.01 -0.04 3.22 3.33 2afaC1 ARG 21 HD3 0.12 -0.01 0.01 -0.04 3.22 3.30 2afaC1 ILE 22 H -0.10 0.51 -0.30 -0.55 8.25 7.81 2afaC1 ILE 22 HA 0.04 0.00 0.54 -0.75 4.18 4.02 2afaC1 ILE 22 HB -0.21 0.15 0.13 -0.04 1.89 1.92 2afaC1 ILE 22 HG12 -0.18 -0.07 0.01 -0.04 1.49 1.21 2afaC1 ILE 22 HG13 -0.04 -0.03 -0.07 -0.04 1.21 1.03 2afaC1 ILE 22 HG23 -0.13 -0.02 -0.12 -0.04 0.93 0.61 2afaC1 ILE 22 HD13 -0.08 0.02 -0.11 -0.04 0.88 0.67 2afaC1 PHE 23 H -0.07 0.72 0.04 -0.55 8.34 8.48 2afaC1 PHE 23 HA -0.01 -0.04 0.36 -0.75 4.62 4.18 2afaC1 PHE 23 HB2 0.04 0.08 0.16 -0.04 3.15 3.38 2afaC1 PHE 23 HB3 0.14 -0.05 -0.05 -0.04 3.06 3.05 2afaC1 PHE 23 HD2 -0.12 -0.04 -0.07 -0.04 7.28 7.01 2afaC1 PHE 23 HE2 -0.14 0.02 -0.08 -0.04 7.38 7.13 2afaC1 PHE 23 HZ -0.10 0.01 -0.16 -0.04 7.32 7.02 2afaC1 ASN 24 H 0.20 0.65 -0.29 -0.55 8.53 8.54 2afaC1 ASN 24 HA 0.13 -0.02 0.35 -0.75 4.76 4.47 2afaC1 ASN 24 HB2 0.11 0.18 0.16 -0.04 2.88 3.30 2afaC1 ASN 24 HB3 0.09 -0.06 -0.02 -0.04 2.79 2.76 2afaC1 ASN 24 HD21 0.06 -0.08 -0.05 -0.04 7.03 6.92 2afaC1 ASN 24 HD22 0.06 -0.02 -0.06 -0.04 7.74 7.68 2afaC1 PHE 25 H 0.25 0.40 -0.15 -0.55 8.34 8.29 2afaC1 PHE 25 HA 0.03 0.02 0.37 -0.75 4.62 4.29 2afaC1 PHE 25 HB2 0.01 0.02 0.17 -0.04 3.15 3.31 2afaC1 PHE 25 HB3 0.01 0.07 0.16 -0.04 3.06 3.27 2afaC1 PHE 25 HD2 -0.01 -0.01 -0.12 -0.04 7.28 7.10 2afaC1 PHE 25 HE2 -0.02 0.21 -0.14 -0.04 7.38 7.39 2afaC1 PHE 25 HZ -0.01 0.06 -0.12 -0.04 7.32 7.20 2afaC1 GLY 26 H 0.26 0.53 -0.21 -0.55 8.43 8.47 2afaC1 GLY 26 HA2 0.06 0.01 0.29 -0.51 4.01 3.86 2afaC1 GLY 26 HA3 0.21 -0.00 0.24 -0.51 4.01 3.95 2afaC1 LYS 27 H 0.10 0.47 -0.32 -0.55 8.42 8.11 2afaC1 LYS 27 HA -0.12 -0.03 0.33 -0.75 4.32 3.75 2afaC1 LYS 27 HB2 -0.11 -0.10 0.08 -0.04 1.87 1.69 2afaC1 LYS 27 HB3 -0.03 0.04 0.09 -0.04 1.79 1.85 2afaC1 LYS 27 HG2 -0.00 0.61 0.14 -0.04 1.46 2.16 2afaC1 LYS 27 HG3 -0.05 -0.08 -0.19 -0.04 1.46 1.09 2afaC1 LYS 27 HD2 -0.03 -0.11 -0.02 -0.04 1.69 1.50 2afaC1 LYS 27 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 2afaC1 LYS 27 HE2 0.01 0.18 0.02 -0.04 2.99 3.16 2afaC1 LYS 27 HE3 -0.02 -0.07 -0.02 -0.04 2.99 2.84 2afaC1 ASN 28 H -0.10 0.43 -0.41 -0.55 8.53 7.90 2afaC1 ASN 28 HA -0.09 0.04 0.48 -0.75 4.76 4.44 2afaC1 ASN 28 HB2 -0.23 0.18 0.10 -0.04 2.88 2.89 2afaC1 ASN 28 HB3 -0.12 -0.08 0.16 -0.04 2.79 2.71 2afaC1 ASN 28 HD21 -0.06 -0.06 0.02 -0.04 7.03 6.88 2afaC1 ASN 28 HD22 -0.08 -0.06 0.07 -0.04 7.74 7.62 2afaC1 ALA 29 H -0.00 0.57 -0.36 -0.55 8.40 8.06 2afaC1 ALA 29 HA -0.01 0.01 0.41 -0.75 4.34 4.00 2afaC1 ALA 29 HB3 0.12 0.02 0.01 -0.04 1.41 1.52 2afaC1 VAL 30 H -0.08 0.31 -0.31 -0.55 8.24 7.62 2afaC1 VAL 30 HA -0.61 0.09 0.45 -0.75 4.13 3.31 2afaC1 VAL 30 HB -0.23 -0.00 0.12 -0.04 2.12 1.97 2afaC1 VAL 30 HG13 -0.66 -0.02 -0.16 -0.04 0.97 0.09 2afaC1 VAL 30 HG23 -0.29 0.05 0.09 -0.04 0.95 0.77 2afaC1 VAL 31 H -0.29 0.80 0.43 -0.55 8.24 8.63 2afaC1 VAL 31 HA -0.07 0.19 0.82 -0.75 4.13 4.31 2afaC1 VAL 31 HB -0.02 -0.08 0.03 -0.04 2.12 2.01 2afaC1 VAL 31 HG13 -0.02 0.10 -0.17 -0.04 0.97 0.83 2afaC1 VAL 31 HG23 -0.03 -0.05 -0.46 -0.04 0.95 0.37 2afaC1 PRO 32 HA 0.02 0.11 0.37 -0.51 4.44 4.42 2afaC1 PRO 32 HB2 -0.02 -0.03 0.04 -0.04 2.28 2.23 2afaC1 PRO 32 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 2afaC1 PRO 32 HG2 -0.02 0.01 0.08 -0.04 2.03 2.07 2afaC1 PRO 32 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 2afaC1 PRO 32 HD2 -0.02 0.03 0.15 -0.04 3.68 3.81 2afaC1 PRO 32 HD3 -0.03 0.19 0.21 -0.04 3.65 3.98 2afaC1 THR 33 H -0.02 0.03 -0.34 -0.55 8.28 7.40 2afaC1 THR 33 HA -0.06 0.19 0.66 -0.75 4.39 4.43 2afaC1 THR 33 HB 0.01 -0.01 0.03 -0.04 4.32 4.31 2afaC1 THR 33 HG23 -0.00 0.01 -0.20 -0.04 1.22 0.98 2afaC1 GLY 34 H -0.02 0.57 -0.32 -0.55 8.43 8.11 2afaC1 GLY 34 HA2 -0.11 0.11 0.25 -0.51 4.01 3.75 2afaC1 GLY 34 HA3 -0.01 0.07 0.73 -0.51 4.01 4.29 2afaC1 PHE 35 H 0.11 0.17 0.10 -0.55 8.34 8.17 2afaC1 PHE 35 HA -0.04 0.25 0.91 -0.75 4.62 4.98 2afaC1 PHE 35 HB2 -0.10 -0.08 -0.02 -0.04 3.15 2.91 2afaC1 PHE 35 HB3 -0.10 0.08 -0.08 -0.04 3.06 2.93 2afaC1 PHE 35 HD2 -0.06 -0.05 -0.09 -0.04 7.28 7.05 2afaC1 PHE 35 HE2 -0.10 -0.01 -0.03 -0.04 7.38 7.20 2afaC1 PHE 35 HZ -0.10 0.04 -0.01 -0.04 7.32 7.21 2afaC1 GLY 36 H 0.04 0.96 0.23 -0.55 8.43 9.11 2afaC1 GLY 36 HA2 0.09 0.12 0.42 -0.51 4.01 4.13 2afaC1 GLY 36 HA3 0.07 -0.00 0.30 -0.51 4.01 3.86 2afaC1 TRP 37 H 0.24 0.21 0.15 -0.55 7.97 8.02 2afaC1 TRP 37 HA -0.09 0.12 0.83 -0.75 4.62 4.73 2afaC1 TRP 37 HB2 -0.06 0.10 0.13 -0.04 3.23 3.35 2afaC1 TRP 37 HB3 -0.00 0.05 0.28 -0.04 3.23 3.52 2afaC1 TRP 37 HD1 0.03 0.04 -0.47 -0.04 7.22 6.78 2afaC1 TRP 37 HE1 0.08 -0.01 -0.00 -0.04 10.20 10.23 2afaC1 TRP 37 HE3 -0.49 0.07 -0.01 -0.04 7.59 7.13 2afaC1 TRP 37 HZ2 0.13 -0.01 -0.01 -0.04 7.44 7.51 2afaC1 TRP 37 HZ3 -0.35 -0.06 -0.03 -0.04 7.13 6.66 2afaC1 TRP 37 HH2 0.21 -0.05 -0.02 -0.04 7.19 7.29 2afaC1 LEU 38 H -0.05 0.21 0.08 -0.55 8.37 8.05 2afaC1 LEU 38 HA 0.10 0.15 0.41 -0.75 4.35 4.26 2afaC1 LEU 38 HB2 0.05 0.10 -0.06 -0.04 1.64 1.68 2afaC1 LEU 38 HB3 -0.03 0.04 -0.20 -0.04 1.64 1.41 2afaC1 LEU 38 HG -0.04 -0.05 -0.21 -0.04 1.64 1.31 2afaC1 LEU 38 HD13 -0.25 0.01 -0.12 -0.04 0.93 0.52 2afaC1 LEU 38 HD23 -0.11 0.02 -0.60 -0.04 0.89 0.16 2afaC1 GLY 39 H 0.12 0.72 0.21 -0.55 8.43 8.93 2afaC1 GLY 39 HA2 0.26 0.34 0.63 -0.51 4.01 4.74 2afaC1 GLY 39 HA3 0.17 -0.06 0.39 -0.51 4.01 4.00 2afaC1 ASN 40 H 0.19 0.14 0.15 -0.55 8.53 8.47 2afaC1 ASN 40 HA 0.15 0.19 0.35 -0.75 4.76 4.70 2afaC1 ASN 40 HB2 0.21 -0.07 0.08 -0.04 2.88 3.06 2afaC1 ASN 40 HB3 0.27 0.03 0.10 -0.04 2.79 3.14 2afaC1 ASN 40 HD21 0.28 0.00 0.10 -0.04 7.03 7.37 2afaC1 ASN 40 HD22 0.30 -0.04 0.04 -0.04 7.74 8.00 2afaC1 LYS 41 H 0.14 -0.12 -0.41 -0.55 8.42 7.47 2afaC1 LYS 41 HA 0.11 0.43 0.94 -0.75 4.32 5.06 2afaC1 LYS 41 HB2 0.08 -0.12 0.02 -0.04 1.87 1.80 2afaC1 LYS 41 HB3 0.07 0.05 0.17 -0.04 1.79 2.03 2afaC1 LYS 41 HG2 0.08 0.11 -0.02 -0.04 1.46 1.59 2afaC1 LYS 41 HG3 0.11 -0.10 -0.32 -0.04 1.46 1.11 2afaC1 LYS 41 HD2 0.08 -0.06 -0.04 -0.04 1.69 1.63 2afaC1 LYS 41 HD3 0.06 0.02 -0.00 -0.04 1.68 1.72 2afaC1 LYS 41 HE2 0.11 -0.02 -0.05 -0.04 2.99 2.99 2afaC1 LYS 41 HE3 0.07 -0.04 -0.02 -0.04 2.99 2.96 2afaC1 GLY 42 H 0.20 0.38 -0.24 -0.55 8.43 8.22 2afaC1 GLY 42 HA2 -0.66 0.09 0.22 -0.51 4.01 3.15 2afaC1 GLY 42 HA3 -0.33 0.18 0.51 -0.51 4.01 3.85 2afaC1 GLN 43 H 0.02 -0.12 -0.26 -0.55 8.47 7.56 2afaC1 GLN 43 HA -0.04 0.26 0.78 -0.75 4.36 4.61 2afaC1 GLN 43 HB2 0.02 -0.01 -0.06 -0.04 2.15 2.06 2afaC1 GLN 43 HB3 0.03 -0.01 -0.10 -0.04 2.02 1.90 2afaC1 GLN 43 HG2 -0.01 0.07 -0.01 -0.04 2.40 2.41 2afaC1 GLN 43 HG3 0.01 -0.04 -0.00 -0.04 2.39 2.32 2afaC1 GLN 43 HE21 -0.02 0.03 0.10 -0.04 6.97 7.04 2afaC1 GLN 43 HE22 -0.02 0.08 0.07 -0.04 7.69 7.78 2afaC1 ILE 44 H -0.00 0.16 0.13 -0.55 8.25 7.99 2afaC1 ILE 44 HA 0.08 0.20 0.40 -0.75 4.18 4.10 2afaC1 ILE 44 HB 0.02 -0.07 0.07 -0.04 1.89 1.86 2afaC1 ILE 44 HG12 0.01 -0.02 -0.13 -0.04 1.49 1.30 2afaC1 ILE 44 HG13 -0.02 0.00 0.03 -0.04 1.21 1.18 2afaC1 ILE 44 HG23 0.06 -0.04 -0.24 -0.04 0.93 0.66 2afaC1 ILE 44 HD13 -0.02 0.05 -0.04 -0.04 0.88 0.83 2afaC1 LYS 45 H 0.16 0.89 0.30 -0.55 8.42 9.22 2afaC1 LYS 45 HA 0.03 0.04 0.76 -0.75 4.32 4.39 2afaC1 LYS 45 HB2 -0.01 0.08 0.23 -0.04 1.87 2.13 2afaC1 LYS 45 HB3 -0.09 -0.10 0.08 -0.04 1.79 1.65 2afaC1 LYS 45 HG2 0.07 -0.06 -0.04 -0.04 1.46 1.39 2afaC1 LYS 45 HG3 0.18 0.11 -0.08 -0.04 1.46 1.64 2afaC1 LYS 45 HD2 0.21 0.04 -0.04 -0.04 1.69 1.86 2afaC1 LYS 45 HD3 0.14 0.02 -0.10 -0.04 1.68 1.70 2afaC1 LYS 45 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.90 2afaC1 LYS 45 HE3 -0.20 -0.04 -0.00 -0.04 2.99 2.71 2afaC1 GLU 46 H 0.01 0.23 0.01 -0.55 8.60 8.31 2afaC1 GLU 46 HA 0.03 0.08 0.35 -0.75 4.29 4.00 2afaC1 GLU 46 HB2 -0.00 -0.06 0.10 -0.04 2.09 2.09 2afaC1 GLU 46 HB3 0.00 -0.01 -0.02 -0.04 1.99 1.92 2afaC1 GLU 46 HG2 0.01 0.01 0.02 -0.04 2.34 2.33 2afaC1 GLU 46 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 2afaC1 GLU 47 H -0.03 0.01 -0.22 -0.55 8.60 7.81 2afaC1 GLU 47 HA -0.03 0.02 0.15 -0.75 4.29 3.68 2afaC1 GLU 47 HB2 -0.09 0.04 0.06 -0.04 2.09 2.06 2afaC1 GLU 47 HB3 -0.04 -0.02 0.07 -0.04 1.99 1.96 2afaC1 GLU 47 HG2 -0.04 0.01 0.02 -0.04 2.34 2.28 2afaC1 GLU 47 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 2afaC1 GLY 49 HA2 0.06 -0.07 0.26 -0.51 4.01 3.75 2afaC1 GLY 49 HA3 0.06 -0.08 0.37 -0.51 4.01 3.85 2afaC1 THR 50 H 0.05 0.58 0.30 -0.55 8.28 8.66 2afaC1 THR 50 HA 0.13 0.24 0.87 -0.75 4.39 4.87 2afaC1 THR 50 HB 0.04 -0.01 0.04 -0.04 4.32 4.35 2afaC1 THR 50 HG23 0.04 0.05 -0.32 -0.04 1.22 0.94 2afaC1 HIS 51 H 0.19 0.28 0.21 -0.55 8.41 8.55 2afaC1 HIS 51 HA 0.07 0.21 0.98 -0.75 4.63 5.13 2afaC1 HIS 51 HB2 -0.52 0.02 0.17 -0.04 3.26 2.90 2afaC1 HIS 51 HB3 -0.33 -0.17 0.13 -0.04 3.20 2.78 2afaC1 HIS 51 HD2 0.21 0.16 -0.25 -0.04 6.97 7.05 2afaC1 HIS 51 HE1 0.35 -0.03 -0.06 -0.04 7.75 7.97 2afaC1 LEU 52 H 0.11 0.82 0.42 -0.55 8.37 9.17 2afaC1 LEU 52 HA -0.02 0.12 0.47 -0.75 4.35 4.17 2afaC1 LEU 52 HB2 0.07 0.34 0.13 -0.04 1.64 2.14 2afaC1 LEU 52 HB3 0.08 -0.09 0.27 -0.04 1.64 1.86 2afaC1 LEU 52 HG -0.13 -0.03 -0.29 -0.04 1.64 1.15 2afaC1 LEU 52 HD13 -0.32 -0.00 -0.02 -0.04 0.93 0.55 2afaC1 LEU 52 HD23 -0.21 -0.02 -0.22 -0.04 0.89 0.40 2afaC1 TRP 53 H 0.30 0.10 0.01 -0.55 7.97 7.84 2afaC1 TRP 53 HA -0.19 0.14 0.42 -0.75 4.62 4.23 2afaC1 TRP 53 HB2 -0.20 0.03 0.04 -0.04 3.23 3.06 2afaC1 TRP 53 HB3 -0.11 -0.05 0.10 -0.04 3.23 3.13 2afaC1 TRP 53 HD1 0.16 0.01 0.10 -0.04 7.22 7.45 2afaC1 TRP 53 HE1 0.38 0.04 0.01 -0.04 10.20 10.58 2afaC1 TRP 53 HE3 -0.41 -0.01 -0.19 -0.04 7.59 6.94 2afaC1 TRP 53 HZ2 -0.28 0.03 -0.03 -0.04 7.44 7.12 2afaC1 TRP 53 HZ3 -0.26 -0.04 -0.08 -0.04 7.13 6.71 2afaC1 TRP 53 HH2 -0.46 -0.01 -0.06 -0.04 7.19 6.62 2afaC1 ILE 54 H -0.91 0.07 -0.30 -0.55 8.25 6.57 2afaC1 ILE 54 HA -0.73 0.02 0.55 -0.75 4.18 3.27 2afaC1 ILE 54 HB -0.57 0.05 0.17 -0.04 1.89 1.49 2afaC1 ILE 54 HG12 -1.71 -0.01 0.02 -0.04 1.49 -0.25 2afaC1 ILE 54 HG13 -2.92 -0.17 0.02 -0.04 1.21 -1.91 2afaC1 ILE 54 HG23 -0.34 0.07 -0.07 -0.04 0.93 0.55 2afaC1 ILE 54 HD13 -1.02 0.03 0.04 -0.04 0.88 -0.11 2afaC1 THR 55 H -0.19 0.45 -0.03 -0.55 8.28 7.96 2afaC1 THR 55 HA 0.18 0.03 0.46 -0.75 4.39 4.31 2afaC1 THR 55 HB -0.04 0.07 0.21 -0.04 4.32 4.52 2afaC1 THR 55 HG23 0.13 0.01 -0.02 -0.04 1.22 1.30 2afaC1 ALA 56 H -0.16 0.46 -0.15 -0.55 8.40 8.00 2afaC1 ALA 56 HA -0.13 0.08 0.41 -0.75 4.34 3.94 2afaC1 ALA 56 HB3 -0.16 0.02 -0.14 -0.04 1.41 1.10 2afaC1 ARG 57 H -0.32 0.33 -0.38 -0.55 8.46 7.54 2afaC1 ARG 57 HA -0.29 -0.00 0.37 -0.75 4.34 3.67 2afaC1 ARG 57 HB2 -0.41 0.21 0.26 -0.04 1.90 1.91 2afaC1 ARG 57 HB3 -0.32 -0.20 0.19 -0.04 1.80 1.43 2afaC1 ARG 57 HG2 -1.46 -0.07 0.05 -0.04 1.67 0.15 2afaC1 ARG 57 HG3 -1.00 0.23 0.13 -0.04 1.67 0.99 2afaC1 ARG 57 HD2 -0.30 0.04 0.01 -0.04 3.22 2.94 2afaC1 ARG 57 HD3 -0.57 -0.19 0.07 -0.04 3.22 2.49 2afaC1 LEU 59 HA -0.00 -0.06 0.28 -0.75 4.35 3.81 2afaC1 LEU 59 HB2 0.01 0.07 0.08 -0.04 1.64 1.76 2afaC1 LEU 59 HB3 -0.05 0.07 0.05 -0.04 1.64 1.67 2afaC1 LEU 59 HG -0.02 0.02 -0.24 -0.04 1.64 1.36 2afaC1 LEU 59 HD13 -0.02 -0.07 0.04 -0.04 0.93 0.84 2afaC1 LEU 59 HD23 -0.06 -0.03 -0.27 -0.04 0.89 0.49 2afaC1 HIS 60 H 0.01 0.52 -0.92 -0.55 8.41 7.47 2afaC1 HIS 60 HA -0.04 -0.01 0.42 -0.75 4.63 4.25 2afaC1 HIS 60 HB2 -0.02 -0.04 0.00 -0.04 3.26 3.17 2afaC1 HIS 60 HB3 -0.08 0.21 0.21 -0.04 3.20 3.50 2afaC1 HIS 60 HD2 0.17 -0.01 -0.01 -0.04 6.97 7.07 2afaC1 HIS 60 HE1 0.08 -0.12 -0.03 -0.04 7.75 7.64 2afaC1 VAL 61 H -0.14 0.75 0.31 -0.55 8.24 8.61 2afaC1 VAL 61 HA -0.39 0.01 0.37 -0.75 4.13 3.36 2afaC1 VAL 61 HB -0.45 0.05 -0.07 -0.04 2.12 1.62 2afaC1 VAL 61 HG13 -0.47 -0.01 -0.22 -0.04 0.97 0.23 2afaC1 VAL 61 HG23 -0.04 0.06 0.03 -0.04 0.95 0.95 2afaC1 TYR 62 H -0.24 0.25 -0.27 -0.55 8.29 7.48 2afaC1 TYR 62 HA -0.32 0.03 0.52 -0.75 4.56 4.03 2afaC1 TYR 62 HB2 -0.13 0.10 -0.07 -0.04 3.06 2.92 2afaC1 TYR 62 HB3 -0.13 0.05 0.04 -0.04 2.98 2.90 2afaC1 TYR 62 HD2 -0.33 0.02 -0.07 -0.04 7.15 6.72 2afaC1 TYR 62 HE2 -0.20 0.04 -0.12 -0.04 6.85 6.53 2afaC1 SER 63 H -0.12 0.45 -0.43 -0.55 8.46 7.81 2afaC1 SER 63 HA 0.02 -0.01 0.40 -0.75 4.49 4.14 2afaC1 SER 63 HB2 -0.09 0.12 0.05 -0.04 3.95 3.99 2afaC1 SER 63 HB3 -0.01 0.07 -0.16 -0.04 3.93 3.79 2afaC1 VAL 64 H -0.21 0.39 -0.18 -0.55 8.24 7.69 2afaC1 VAL 64 HA -0.05 0.04 0.35 -0.75 4.13 3.72 2afaC1 VAL 64 HB -0.13 0.20 0.15 -0.04 2.12 2.29 2afaC1 VAL 64 HG13 0.08 -0.01 -0.19 -0.04 0.97 0.81 2afaC1 VAL 64 HG23 -0.19 0.01 -0.02 -0.04 0.95 0.71 2afaC1 ALA 65 H -0.33 0.33 -0.13 -0.55 8.40 7.72 2afaC1 ALA 65 HA -0.30 0.05 0.37 -0.75 4.34 3.70 2afaC1 ALA 65 HB3 -1.07 -0.02 0.06 -0.04 1.41 0.35 2afaC1 ALA 66 H -0.08 0.56 -0.35 -0.55 8.40 7.99 2afaC1 ALA 66 HA 0.01 -0.11 0.41 -0.75 4.34 3.89 2afaC1 ALA 66 HB3 0.10 0.01 0.05 -0.04 1.41 1.52 2afaC1 SER 67 H -0.01 0.40 -0.23 -0.55 8.46 8.08 2afaC1 SER 67 HA -0.00 0.03 0.23 -0.75 4.49 3.99 2afaC1 SER 67 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 2afaC1 SER 67 HB3 0.01 0.01 -0.13 -0.04 3.93 3.77 2afaC1 GLY 69 HA2 -0.01 -0.03 0.18 -0.51 4.01 3.64 2afaC1 GLY 69 HA3 0.00 -0.11 0.37 -0.51 4.01 3.76 2afaC1 ARG 70 H -0.01 0.55 0.20 -0.55 8.46 8.65 2afaC1 ARG 70 HA 0.02 0.15 0.83 -0.75 4.34 4.58 2afaC1 ARG 70 HB2 -0.07 0.14 0.12 -0.04 1.90 2.05 2afaC1 ARG 70 HB3 -0.01 -0.06 -0.02 -0.04 1.80 1.67 2afaC1 ARG 70 HG2 0.15 -0.08 0.00 -0.04 1.67 1.70 2afaC1 ARG 70 HG3 0.07 -0.02 0.03 -0.04 1.67 1.71 2afaC1 ARG 70 HD2 0.05 0.03 -0.34 -0.04 3.22 2.92 2afaC1 ARG 70 HD3 0.10 0.11 -0.03 -0.04 3.22 3.36 2afaC1 PRO 71 HA 0.01 -0.02 0.42 -0.51 4.44 4.35 2afaC1 PRO 71 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 2afaC1 PRO 71 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 2afaC1 PRO 71 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 2afaC1 PRO 71 HG3 0.00 0.06 0.08 -0.04 2.03 2.14 2afaC1 PRO 71 HD2 0.01 0.04 0.26 -0.04 3.68 3.95 2afaC1 PRO 71 HD3 0.01 0.53 0.40 -0.04 3.65 4.54 2afaC1 GLY 72 H 0.02 0.09 0.13 -0.55 8.43 8.13 2afaC1 GLY 72 HA2 -0.02 -0.03 0.39 -0.51 4.01 3.84 2afaC1 GLY 72 HA3 -0.03 0.25 0.65 -0.51 4.01 4.37 2afaC1 ALA 73 H -0.01 0.60 -0.57 -0.55 8.40 7.88 2afaC1 ALA 73 HA -0.05 0.02 0.34 -0.75 4.34 3.90 2afaC1 ALA 73 HB3 -0.01 0.08 -0.02 -0.04 1.41 1.41 2afaC1 TYR 74 H 0.15 0.23 -0.08 -0.55 8.29 8.04 2afaC1 TYR 74 HA 0.03 0.11 0.36 -0.75 4.56 4.30 2afaC1 TYR 74 HB2 0.01 0.14 0.09 -0.04 3.06 3.25 2afaC1 TYR 74 HB3 0.01 -0.07 0.01 -0.04 2.98 2.88 2afaC1 TYR 74 HD2 0.03 0.01 -0.04 -0.04 7.15 7.11 2afaC1 TYR 74 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.78 2afaC1 ASP 75 H 0.06 0.14 -0.44 -0.55 8.40 7.61 2afaC1 ASP 75 HA -0.06 0.02 0.45 -0.75 4.63 4.28 2afaC1 ASP 75 HB2 0.01 -0.11 0.12 -0.04 2.71 2.69 2afaC1 ASP 75 HB3 -0.05 0.17 0.09 -0.04 2.70 2.87 2afaC1 LEU 76 H -0.09 0.52 -0.06 -0.55 8.37 8.20 2afaC1 LEU 76 HA -0.05 0.01 0.42 -0.75 4.35 3.98 2afaC1 LEU 76 HB2 -0.27 0.16 0.13 -0.04 1.64 1.61 2afaC1 LEU 76 HB3 -0.16 -0.03 0.02 -0.04 1.64 1.43 2afaC1 LEU 76 HG -0.27 0.14 0.01 -0.04 1.64 1.47 2afaC1 LEU 76 HD13 -1.08 -0.01 -0.05 -0.04 0.93 -0.25 2afaC1 LEU 76 HD23 -0.23 -0.01 -0.00 -0.04 0.89 0.61 2afaC1 VAL 77 H -0.04 0.38 -0.33 -0.55 8.24 7.70 2afaC1 VAL 77 HA 0.02 0.07 0.43 -0.75 4.13 3.89 2afaC1 VAL 77 HB -0.19 0.18 0.18 -0.04 2.12 2.24 2afaC1 VAL 77 HG13 -0.09 -0.01 -0.09 -0.04 0.97 0.74 2afaC1 VAL 77 HG23 0.06 0.06 -0.22 -0.04 0.95 0.81 2afaC1 ASP 78 H -0.22 0.59 -0.04 -0.55 8.40 8.18 2afaC1 ASP 78 HA -0.29 -0.04 0.37 -0.75 4.63 3.92 2afaC1 ASP 78 HB2 -0.13 -0.01 0.14 -0.04 2.71 2.68 2afaC1 ASP 78 HB3 -0.07 0.20 0.22 -0.04 2.70 3.01 2afaC1 HIS 79 H 0.04 0.60 -0.18 -0.55 8.41 8.32 2afaC1 HIS 79 HA -0.10 -0.03 0.38 -0.75 4.63 4.14 2afaC1 HIS 79 HB2 -0.12 -0.02 0.08 -0.04 3.26 3.16 2afaC1 HIS 79 HB3 -0.10 0.14 0.15 -0.04 3.20 3.33 2afaC1 HIS 79 HD2 -0.57 0.04 -0.39 -0.04 6.97 6.00 2afaC1 HIS 79 HE1 -0.22 0.03 -0.14 -0.04 7.75 7.38 2afaC1 GLY 80 H 0.14 0.50 -0.28 -0.55 8.43 8.24 2afaC1 GLY 80 HA2 0.22 -0.03 0.42 -0.51 4.01 4.12 2afaC1 GLY 80 HA3 0.20 0.08 0.35 -0.51 4.01 4.12 2afaC1 ILE 81 H -0.11 0.50 -0.15 -0.55 8.25 7.94 2afaC1 ILE 81 HA -0.07 0.03 0.41 -0.75 4.18 3.81 2afaC1 ILE 81 HB -0.28 0.07 0.09 -0.04 1.89 1.72 2afaC1 ILE 81 HG12 -0.16 -0.03 -0.06 -0.04 1.49 1.20 2afaC1 ILE 81 HG13 -0.22 0.24 0.01 -0.04 1.21 1.20 2afaC1 ILE 81 HG23 -0.11 -0.04 -0.15 -0.04 0.93 0.59 2afaC1 ILE 81 HD13 -0.72 -0.06 -0.16 -0.04 0.88 -0.10 2afaC1 LYS 82 H -0.12 0.51 -0.13 -0.55 8.42 8.12 2afaC1 LYS 82 HA -0.07 -0.03 0.36 -0.75 4.32 3.83 2afaC1 LYS 82 HB2 -0.19 0.10 0.16 -0.04 1.87 1.90 2afaC1 LYS 82 HB3 -0.18 -0.02 -0.09 -0.04 1.79 1.46 2afaC1 LYS 82 HG2 -0.09 -0.06 -0.03 -0.04 1.46 1.24 2afaC1 LYS 82 HG3 -0.07 -0.05 -0.00 -0.04 1.46 1.30 2afaC1 LYS 82 HD2 -0.04 -0.01 -0.07 -0.04 1.69 1.53 2afaC1 LYS 82 HD3 -0.05 0.14 -0.04 -0.04 1.68 1.69 2afaC1 LYS 82 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.86 2afaC1 LYS 82 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 2afaC1 ALA 83 H -0.18 0.49 -0.32 -0.55 8.40 7.85 2afaC1 ALA 83 HA -0.09 -0.09 0.20 -0.75 4.34 3.60 2afaC1 ALA 83 HB3 -0.11 0.07 0.08 -0.04 1.41 1.41 2afaC1 ASN 85 HA 0.04 -0.16 0.30 -0.75 4.76 4.19 2afaC1 ASN 85 HB2 -0.01 0.13 0.12 -0.04 2.88 3.08 2afaC1 ASN 85 HB3 -0.03 -0.13 0.07 -0.04 2.79 2.65 2afaC1 ASN 85 HD21 0.01 -0.09 0.01 -0.04 7.03 6.92 2afaC1 ASN 85 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.62 2afaC1 GLY 86 H 0.03 0.49 -1.91 -0.55 8.43 6.50 2afaC1 GLY 86 HA2 -0.01 0.09 0.73 -0.51 4.01 4.32 2afaC1 GLY 86 HA3 -0.01 -0.07 0.35 -0.51 4.01 3.77 2afaC1 ALA 87 H 0.01 0.13 0.14 -0.55 8.40 8.14 2afaC1 ALA 87 HA 0.08 0.02 0.36 -0.75 4.34 4.04 2afaC1 ALA 87 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 2afaC1 LEU 88 H 0.11 0.25 -0.15 -0.55 8.37 8.04 2afaC1 LEU 88 HA 0.26 -0.07 0.37 -0.75 4.35 4.15 2afaC1 LEU 88 HB2 0.20 0.26 0.05 -0.04 1.64 2.11 2afaC1 LEU 88 HB3 0.30 -0.08 -0.03 -0.04 1.64 1.79 2afaC1 LEU 88 HG 0.09 0.02 0.01 -0.04 1.64 1.72 2afaC1 LEU 88 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 2afaC1 LEU 88 HD23 0.12 -0.02 -0.13 -0.04 0.89 0.81 2afaC1 ARG 89 H 0.12 0.62 -0.29 -0.55 8.46 8.35 2afaC1 ARG 89 HA -0.33 0.07 0.73 -0.75 4.34 4.06 2afaC1 ARG 89 HB2 -0.07 0.00 -0.06 -0.04 1.90 1.73 2afaC1 ARG 89 HB3 -0.10 0.18 -0.07 -0.04 1.80 1.77 2afaC1 ARG 89 HG2 -0.32 -0.12 -0.59 -0.04 1.67 0.60 2afaC1 ARG 89 HG3 -0.72 0.06 -0.04 -0.04 1.67 0.93 2afaC1 ARG 89 HD2 -0.25 0.09 -0.10 -0.04 3.22 2.93 2afaC1 ARG 89 HD3 -0.42 -0.09 -0.13 -0.04 3.22 2.53 2afaC1 ASP 90 H -0.49 0.73 0.14 -0.55 8.40 8.23 2afaC1 ASP 90 HA -0.40 0.09 0.60 -0.75 4.63 4.17 2afaC1 ASP 90 HB2 -0.72 0.07 -0.12 -0.04 2.71 1.90 2afaC1 ASP 90 HB3 -0.19 0.08 -0.03 -0.04 2.70 2.52 2afaC1 LYS 91 H -0.06 0.34 0.04 -0.55 8.42 8.18 2afaC1 LYS 91 HA -0.12 0.13 0.38 -0.75 4.32 3.96 2afaC1 LYS 91 HB2 -0.05 -0.04 0.07 -0.04 1.87 1.81 2afaC1 LYS 91 HB3 -0.07 -0.01 0.16 -0.04 1.79 1.83 2afaC1 LYS 91 HG2 -0.06 -0.01 0.01 -0.04 1.46 1.36 2afaC1 LYS 91 HG3 -0.11 0.04 -0.12 -0.04 1.46 1.23 2afaC1 LYS 91 HD2 -0.01 0.08 0.09 -0.04 1.69 1.81 2afaC1 LYS 91 HD3 -0.00 -0.12 0.02 -0.04 1.68 1.54 2afaC1 LYS 91 HE2 -0.02 -0.09 -0.04 -0.04 2.99 2.80 2afaC1 LYS 91 HE3 -0.02 0.22 -0.05 -0.04 2.99 3.10 2afaC1 LYS 92 H -0.12 -0.06 -0.91 -0.55 8.42 6.78 2afaC1 LYS 92 HA -0.18 0.24 0.92 -0.75 4.32 4.54 2afaC1 LYS 92 HB2 -0.21 0.01 -0.17 -0.04 1.87 1.46 2afaC1 LYS 92 HB3 -0.49 -0.08 0.01 -0.04 1.79 1.18 2afaC1 LYS 92 HG2 -1.07 0.02 -0.20 -0.04 1.46 0.17 2afaC1 LYS 92 HG3 -0.31 0.03 0.01 -0.04 1.46 1.15 2afaC1 LYS 92 HD2 -0.18 0.01 -0.04 -0.04 1.69 1.43 2afaC1 LYS 92 HD3 -0.46 -0.04 -0.06 -0.04 1.68 1.09 2afaC1 LYS 92 HE2 -0.17 -0.00 -0.05 -0.04 2.99 2.73 2afaC1 LYS 92 HE3 -0.12 0.02 -0.02 -0.04 2.99 2.83 2afaC1 TYR 93 H -0.09 0.01 0.06 -0.55 8.29 7.72 2afaC1 TYR 93 HA 0.07 0.20 0.84 -0.75 4.56 4.92 2afaC1 TYR 93 HB2 0.04 0.11 0.02 -0.04 3.06 3.18 2afaC1 TYR 93 HB3 0.18 0.07 0.09 -0.04 2.98 3.27 2afaC1 TYR 93 HD2 0.06 0.08 -0.08 -0.04 7.15 7.17 2afaC1 TYR 93 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 2afaC1 GLY 94 H 0.03 0.11 0.02 -0.55 8.43 8.04 2afaC1 GLY 94 HA2 0.03 0.05 0.35 -0.51 4.01 3.93 2afaC1 GLY 94 HA3 0.05 0.16 0.73 -0.51 4.01 4.44 2afaC1 GLY 95 H -0.19 0.08 0.13 -0.55 8.43 7.91 2afaC1 GLY 95 HA2 -0.42 0.01 0.32 -0.51 4.01 3.41 2afaC1 GLY 95 HA3 0.32 0.12 0.50 -0.51 4.01 4.43 2afaC1 TRP 96 H 0.97 0.15 0.18 -0.55 7.97 8.71 2afaC1 TRP 96 HA -0.12 0.20 1.08 -0.75 4.62 5.03 2afaC1 TRP 96 HB2 -0.22 -0.13 -0.02 -0.04 3.23 2.82 2afaC1 TRP 96 HB3 -0.05 0.16 -0.04 -0.04 3.23 3.27 2afaC1 TRP 96 HD1 -0.01 0.01 -0.47 -0.04 7.22 6.71 2afaC1 TRP 96 HE1 0.01 0.14 -0.20 -0.04 10.20 10.11 2afaC1 TRP 96 HE3 0.12 -0.05 -0.00 -0.04 7.59 7.61 2afaC1 TRP 96 HZ2 0.23 0.07 -0.07 -0.04 7.44 7.64 2afaC1 TRP 96 HZ3 0.27 -0.01 -0.00 -0.04 7.13 7.35 2afaC1 TRP 96 HH2 0.25 -0.05 -0.05 -0.04 7.19 7.30 2afaC1 TYR 97 H 0.00 0.72 0.28 -0.55 8.29 8.74 2afaC1 TYR 97 HA 0.14 0.11 0.56 -0.75 4.56 4.62 2afaC1 TYR 97 HB2 0.09 0.03 0.02 -0.04 3.06 3.15 2afaC1 TYR 97 HB3 0.07 -0.07 0.02 -0.04 2.98 2.96 2afaC1 TYR 97 HD2 0.07 0.12 0.02 -0.04 7.15 7.32 2afaC1 TYR 97 HE2 0.05 0.06 -0.04 -0.04 6.85 6.88 2afaC1 ALA 98 H 0.23 0.40 0.36 -0.55 8.40 8.84 2afaC1 ALA 98 HA 0.15 -0.05 0.49 -0.75 4.34 4.18 2afaC1 ALA 98 HB3 0.14 -0.03 0.16 -0.04 1.41 1.64 2afaC1 CYS 99 H 0.09 0.33 0.13 -0.55 8.50 8.50 2afaC1 CYS 99 HA -0.04 0.32 0.85 -0.75 4.58 4.96 2afaC1 CYS 99 HB2 -0.38 0.00 -0.12 -0.04 2.97 2.43 2afaC1 CYS 99 HB3 -0.11 -0.14 -0.02 -0.04 2.97 2.66 2afaC1 VAL 100 H 0.00 0.78 0.36 -0.55 8.24 8.83 2afaC1 VAL 100 HA -0.02 -0.11 0.90 -0.75 4.13 4.14 2afaC1 VAL 100 HB 0.03 0.13 0.13 -0.04 2.12 2.36 2afaC1 VAL 100 HG13 0.13 -0.00 -0.25 -0.04 0.97 0.81 2afaC1 VAL 100 HG23 0.07 0.00 -0.21 -0.04 0.95 0.78 2afaC1 ASN 101 H -0.01 0.74 0.33 -0.55 8.53 9.05 2afaC1 ASN 101 HA 0.01 0.13 0.63 -0.75 4.76 4.77 2afaC1 ASN 101 HB2 -0.00 -0.12 0.20 -0.04 2.88 2.92 2afaC1 ASN 101 HB3 -0.00 0.16 -0.06 -0.04 2.79 2.85 2afaC1 ASN 101 HD21 -0.02 0.03 -0.18 -0.04 7.03 6.82 2afaC1 ASN 101 HD22 -0.01 0.11 -0.15 -0.04 7.74 7.65 2afaC1 ASP 102 H -0.00 0.18 0.15 -0.55 8.40 8.17 2afaC1 ASP 102 HA -0.01 0.13 0.42 -0.75 4.63 4.41 2afaC1 ASP 102 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.73 2afaC1 ASP 102 HB3 -0.01 0.05 0.07 -0.04 2.70 2.77 2afaC1 GLN 103 H -0.01 -0.01 -0.20 -0.55 8.47 7.70 2afaC1 GLN 103 HA -0.01 0.20 0.74 -0.75 4.36 4.53 2afaC1 GLN 103 HB2 -0.02 -0.03 0.01 -0.04 2.15 2.07 2afaC1 GLN 103 HB3 -0.02 0.02 -0.02 -0.04 2.02 1.97 2afaC1 GLN 103 HG2 -0.01 0.00 -0.02 -0.04 2.40 2.33 2afaC1 GLN 103 HG3 -0.01 0.04 -0.00 -0.04 2.39 2.38 2afaC1 GLN 103 HE21 -0.01 -0.00 -0.11 -0.04 6.97 6.81 2afaC1 GLN 103 HE22 -0.01 0.06 -0.12 -0.04 7.69 7.58 2afaC1 GLY 104 H -0.02 0.11 -0.15 -0.55 8.43 7.82 2afaC1 GLY 104 HA2 -0.03 0.11 0.26 -0.51 4.01 3.84 2afaC1 GLY 104 HA3 -0.04 0.07 0.50 -0.51 4.01 4.03 2afaC1 VAL 105 H -0.12 0.14 0.15 -0.55 8.24 7.87 2afaC1 VAL 105 HA -0.14 0.13 0.75 -0.75 4.13 4.11 2afaC1 VAL 105 HB -0.27 -0.03 0.08 -0.04 2.12 1.86 2afaC1 VAL 105 HG13 -0.40 -0.00 -0.16 -0.04 0.97 0.36 2afaC1 VAL 105 HG23 -0.69 0.03 0.01 -0.04 0.95 0.27 2afaC1 VAL 106 H -0.07 0.59 0.42 -0.55 8.24 8.64 2afaC1 VAL 106 HA -0.05 0.18 0.88 -0.75 4.13 4.39 2afaC1 VAL 106 HB -0.05 -0.02 -0.22 -0.04 2.12 1.79 2afaC1 VAL 106 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.83 2afaC1 VAL 106 HG23 -0.03 -0.00 -0.29 -0.04 0.95 0.58 2afaC1 ASP 107 H -0.02 0.61 0.25 -0.55 8.40 8.70 2afaC1 ASP 107 HA 0.01 0.13 0.81 -0.75 4.63 4.82 2afaC1 ASP 107 HB2 0.01 0.14 -0.09 -0.04 2.71 2.73 2afaC1 ASP 107 HB3 0.03 -0.07 0.20 -0.04 2.70 2.82 2afaC1 ALA 108 H 0.00 0.20 0.07 -0.55 8.40 8.13 2afaC1 ALA 108 HA 0.28 0.15 0.60 -0.75 4.34 4.62 2afaC1 ALA 108 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 2afaC1 SER 109 H 0.09 -0.03 -0.31 -0.55 8.46 7.67 2afaC1 SER 109 HA 0.06 -0.02 0.39 -0.75 4.49 4.17 2afaC1 SER 109 HB2 0.12 0.08 0.04 -0.04 3.95 4.15 2afaC1 SER 109 HB3 0.08 -0.04 0.09 -0.04 3.93 4.02 2afaC1 LYS 110 H 0.11 0.56 0.18 -0.55 8.42 8.72 2afaC1 LYS 110 HA 0.43 0.25 0.92 -0.75 4.32 5.16 2afaC1 LYS 110 HB2 0.08 -0.11 0.18 -0.04 1.87 1.99 2afaC1 LYS 110 HB3 0.21 -0.00 0.04 -0.04 1.79 2.00 2afaC1 LYS 110 HG2 -0.40 -0.03 -0.14 -0.04 1.46 0.86 2afaC1 LYS 110 HG3 -1.05 0.09 -0.01 -0.04 1.46 0.44 2afaC1 LYS 110 HD2 0.35 0.18 -0.02 -0.04 1.69 2.16 2afaC1 LYS 110 HD3 0.10 0.18 -0.36 -0.04 1.68 1.56 2afaC1 LYS 110 HE2 0.19 -0.05 -0.02 -0.04 2.99 3.06 2afaC1 LYS 110 HE3 -0.05 -0.14 -0.47 -0.04 2.99 2.29 2afaC1 GLN 111 H 0.33 0.22 0.09 -0.55 8.47 8.56 2afaC1 GLN 111 HA 0.33 0.16 1.00 -0.75 4.36 5.10 2afaC1 GLN 111 HB2 0.03 -0.01 0.13 -0.04 2.15 2.27 2afaC1 GLN 111 HB3 0.14 -0.06 0.05 -0.04 2.02 2.11 2afaC1 GLN 111 HG2 0.24 0.03 -0.00 -0.04 2.40 2.63 2afaC1 GLN 111 HG3 0.19 -0.03 -0.17 -0.04 2.39 2.34 2afaC1 GLN 111 HE21 0.12 0.03 -0.01 -0.04 6.97 7.07 2afaC1 GLN 111 HE22 0.13 -0.02 -0.05 -0.04 7.69 7.71 2afaC1 GLY 112 H 0.32 0.90 0.43 -0.55 8.43 9.54 2afaC1 GLY 112 HA2 -1.01 0.07 0.27 -0.51 4.01 2.83 2afaC1 GLY 112 HA3 0.20 0.22 0.36 -0.51 4.01 4.28 2afaC1 TYR 113 H 0.41 0.12 0.06 -0.55 8.29 8.33 2afaC1 TYR 113 HA 0.26 0.22 0.38 -0.75 4.56 4.66 2afaC1 TYR 113 HB2 0.12 0.14 0.01 -0.04 3.06 3.29 2afaC1 TYR 113 HB3 0.19 -0.07 0.12 -0.04 2.98 3.17 2afaC1 TYR 113 HD2 0.17 0.01 -0.11 -0.04 7.15 7.18 2afaC1 TYR 113 HE2 -0.11 0.01 -0.05 -0.04 6.85 6.66 2afaC1 GLN 114 H -0.46 0.07 -0.43 -0.55 8.47 7.10 2afaC1 GLN 114 HA -0.12 0.07 0.47 -0.75 4.36 4.02 2afaC1 GLN 114 HB2 -0.16 0.10 0.10 -0.04 2.15 2.15 2afaC1 GLN 114 HB3 -0.12 0.03 0.00 -0.04 2.02 1.90 2afaC1 GLN 114 HG2 -0.78 0.00 0.01 -0.04 2.40 1.59 2afaC1 GLN 114 HG3 -0.95 -0.05 0.02 -0.04 2.39 1.37 2afaC1 GLN 114 HE21 0.27 0.05 0.07 -0.04 6.97 7.32 2afaC1 GLN 114 HE22 0.03 -0.03 0.03 -0.04 7.69 7.68 2afaC1 HIS 115 H -0.12 0.51 -0.08 -0.55 8.41 8.19 2afaC1 HIS 115 HA -0.12 0.07 0.53 -0.75 4.63 4.35 2afaC1 HIS 115 HB2 -0.92 0.12 0.08 -0.04 3.26 2.50 2afaC1 HIS 115 HB3 -0.24 -0.03 -0.02 -0.04 3.20 2.86 2afaC1 HIS 115 HD2 0.76 -0.00 0.01 -0.04 6.97 7.69 2afaC1 HIS 115 HE1 0.31 0.20 0.16 -0.04 7.75 8.37 2afaC1 PHE 116 H -0.08 0.49 -0.19 -0.55 8.34 8.01 2afaC1 PHE 116 HA 0.01 0.05 0.53 -0.75 4.62 4.45 2afaC1 PHE 116 HB2 -0.13 0.06 0.04 -0.04 3.15 3.07 2afaC1 PHE 116 HB3 -0.17 0.14 -0.20 -0.04 3.06 2.80 2afaC1 PHE 116 HD2 0.06 -0.09 -0.21 -0.04 7.28 7.00 2afaC1 PHE 116 HE2 0.35 0.00 -0.14 -0.04 7.38 7.55 2afaC1 PHE 116 HZ 0.43 0.05 -0.17 -0.04 7.32 7.60 2afaC1 PHE 117 H 0.06 0.37 -0.26 -0.55 8.34 7.95 2afaC1 PHE 117 HA -0.12 0.04 0.47 -0.75 4.62 4.26 2afaC1 PHE 117 HB2 -0.11 0.08 0.17 -0.04 3.15 3.25 2afaC1 PHE 117 HB3 -0.17 -0.00 -0.05 -0.04 3.06 2.80 2afaC1 PHE 117 HD2 -0.17 -0.03 -0.00 -0.04 7.28 7.04 2afaC1 PHE 117 HE2 -0.60 -0.04 -0.03 -0.04 7.38 6.67 2afaC1 PHE 117 HZ -0.76 -0.02 -0.02 -0.04 7.32 6.48 2afaC1 ALA 118 H -0.10 0.22 -0.51 -0.55 8.40 7.46 2afaC1 ALA 118 HA -0.31 0.07 0.41 -0.75 4.34 3.76 2afaC1 ALA 118 HB3 -0.70 0.09 0.09 -0.04 1.41 0.86 2afaC1 LEU 119 H -0.04 0.33 -0.35 -0.55 8.37 7.77 2afaC1 LEU 119 HA -0.02 0.02 0.36 -0.75 4.35 3.96 2afaC1 LEU 119 HB2 0.12 0.04 0.09 -0.04 1.64 1.85 2afaC1 LEU 119 HB3 0.15 0.19 0.15 -0.04 1.64 2.09 2afaC1 LEU 119 HG -0.02 -0.02 -0.22 -0.04 1.64 1.33 2afaC1 LEU 119 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.74 2afaC1 LEU 119 HD23 0.29 -0.01 -0.09 -0.04 0.89 1.04 2afaC1 LEU 120 H 0.00 0.44 -0.19 -0.55 8.37 8.08 2afaC1 LEU 120 HA -0.02 0.02 0.49 -0.75 4.35 4.09 2afaC1 LEU 120 HB2 -0.04 -0.02 0.10 -0.04 1.64 1.63 2afaC1 LEU 120 HB3 0.02 0.09 0.16 -0.04 1.64 1.88 2afaC1 LEU 120 HG -0.12 0.03 -0.30 -0.04 1.64 1.21 2afaC1 LEU 120 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 2afaC1 LEU 120 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.63 2afaC1 GLY 121 H -0.02 0.66 -0.18 -0.55 8.43 8.34 2afaC1 GLY 121 HA2 0.05 -0.05 0.35 -0.51 4.01 3.85 2afaC1 GLY 121 HA3 -0.05 0.20 0.32 -0.51 4.01 3.97 2afaC1 ALA 122 H -0.06 0.51 -0.25 -0.55 8.40 8.05 2afaC1 ALA 122 HA -0.03 0.05 0.41 -0.75 4.34 4.01 2afaC1 ALA 122 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 2afaC1 ALA 123 H -0.03 0.52 -0.20 -0.55 8.40 8.13 2afaC1 ALA 123 HA -0.05 0.03 0.35 -0.75 4.34 3.91 2afaC1 ALA 123 HB3 -0.07 0.02 -0.02 -0.04 1.41 1.29 2afaC1 SER 124 H 0.03 0.66 -0.18 -0.55 8.46 8.43 2afaC1 SER 124 HA 0.04 -0.02 0.39 -0.75 4.49 4.15 2afaC1 SER 124 HB2 0.13 0.14 0.13 -0.04 3.95 4.31 2afaC1 SER 124 HB3 0.06 0.00 0.04 -0.04 3.93 3.99 2afaC1 ALA 125 H 0.01 0.56 -0.26 -0.55 8.40 8.16 2afaC1 ALA 125 HA 0.01 -0.00 0.35 -0.75 4.34 3.95 2afaC1 ALA 125 HB3 -0.03 0.03 0.06 -0.04 1.41 1.42 2afaC1 VAL 126 H 0.00 0.44 -0.51 -0.55 8.24 7.62 2afaC1 VAL 126 HA 0.04 -0.10 0.35 -0.75 4.13 3.67 2afaC1 VAL 126 HB -0.02 0.32 0.12 -0.04 2.12 2.50 2afaC1 VAL 126 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 2afaC1 VAL 126 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 2afaC1 THR 127 H 0.01 0.44 -0.39 -0.55 8.28 7.79 2afaC1 THR 127 HA -0.00 0.07 0.36 -0.75 4.39 4.06 2afaC1 THR 127 HB 0.00 0.01 -0.02 -0.04 4.32 4.27 2afaC1 THR 127 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 2afaC1 THR 128 H 0.06 0.35 -0.43 -0.55 8.28 7.71 2afaC1 THR 128 HA 0.05 0.18 0.57 -0.75 4.39 4.44 2afaC1 THR 128 HB 0.24 -0.05 0.11 -0.04 4.32 4.58 2afaC1 THR 128 HG23 0.08 0.04 0.06 -0.04 1.22 1.36 2afaC1 GLY 129 H 0.07 0.40 -0.33 -0.55 8.43 8.02 2afaC1 GLY 129 HA2 0.05 0.05 0.27 -0.51 4.01 3.86 2afaC1 GLY 129 HA3 0.03 0.10 0.45 -0.51 4.01 4.08 2afaC1 HIS 130 H 0.27 0.11 -0.37 -0.55 8.41 7.87 2afaC1 HIS 130 HA 0.26 0.10 0.34 -0.75 4.63 4.57 2afaC1 HIS 130 HB2 0.14 0.09 0.04 -0.04 3.26 3.50 2afaC1 HIS 130 HB3 0.05 -0.06 0.04 -0.04 3.20 3.18 2afaC1 HIS 130 HD2 -0.62 0.06 -0.01 -0.04 6.97 6.35 2afaC1 HIS 130 HE1 -0.03 0.04 -0.03 -0.04 7.75 7.69 2afaC1 PRO 131 HA 0.05 0.13 0.44 -0.51 4.44 4.54 2afaC1 PRO 131 HB2 -0.00 0.00 0.03 -0.04 2.28 2.27 2afaC1 PRO 131 HB3 -0.02 0.06 0.15 -0.04 2.02 2.17 2afaC1 PRO 131 HG2 -0.21 -0.03 0.08 -0.04 2.03 1.82 2afaC1 PRO 131 HG3 -0.13 0.05 0.09 -0.04 2.03 1.99 2afaC1 PRO 131 HD2 -0.74 0.04 0.22 -0.04 3.68 3.16 2afaC1 PRO 131 HD3 -0.10 0.22 0.22 -0.04 3.65 3.95 2afaC1 GLU 132 H 0.59 0.11 -0.29 -0.55 8.60 8.47 2afaC1 GLU 132 HA 0.10 0.14 0.67 -0.75 4.29 4.45 2afaC1 GLU 132 HB2 0.25 0.02 -0.02 -0.04 2.09 2.30 2afaC1 GLU 132 HB3 0.06 0.05 0.05 -0.04 1.99 2.12 2afaC1 GLU 132 HG2 0.13 -0.06 -0.09 -0.04 2.34 2.28 2afaC1 GLU 132 HG3 0.12 0.05 -0.03 -0.04 2.34 2.43 2afaC1 ALA 133 H 0.21 0.48 -0.35 -0.55 8.40 8.19 2afaC1 ALA 133 HA 0.00 0.08 0.36 -0.75 4.34 4.03 2afaC1 ALA 133 HB3 0.06 0.04 -0.14 -0.04 1.41 1.33 2afaC1 ARG 134 H 0.06 0.28 -0.07 -0.55 8.46 8.17 2afaC1 ARG 134 HA 0.03 0.08 0.38 -0.75 4.34 4.07 2afaC1 ARG 134 HB2 0.03 0.09 0.09 -0.04 1.90 2.08 2afaC1 ARG 134 HB3 0.04 0.02 0.05 -0.04 1.80 1.87 2afaC1 ARG 134 HG2 0.02 0.03 -0.02 -0.04 1.67 1.66 2afaC1 ARG 134 HG3 0.03 -0.06 -0.19 -0.04 1.67 1.42 2afaC1 ARG 134 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2afaC1 ARG 134 HD3 0.01 -0.07 0.08 -0.04 3.22 3.20 2afaC1 LYS 135 H 0.06 0.18 -0.39 -0.55 8.42 7.71 2afaC1 LYS 135 HA 0.07 0.02 0.39 -0.75 4.32 4.04 2afaC1 LYS 135 HB2 0.05 -0.00 0.06 -0.04 1.87 1.94 2afaC1 LYS 135 HB3 0.05 0.14 0.06 -0.04 1.79 2.00 2afaC1 LYS 135 HG2 0.05 0.03 -0.24 -0.04 1.46 1.25 2afaC1 LYS 135 HG3 0.05 -0.05 0.02 -0.04 1.46 1.44 2afaC1 LYS 135 HD2 0.02 0.04 -0.01 -0.04 1.69 1.70 2afaC1 LYS 135 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 2afaC1 LYS 135 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 2afaC1 LYS 135 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 2afaC1 LEU 136 H 0.06 0.40 -0.19 -0.55 8.37 8.09 2afaC1 LEU 136 HA 0.16 0.01 0.42 -0.75 4.35 4.18 2afaC1 LEU 136 HB2 0.05 0.07 0.13 -0.04 1.64 1.86 2afaC1 LEU 136 HB3 0.05 0.17 0.20 -0.04 1.64 2.02 2afaC1 LEU 136 HG 0.09 -0.07 -0.22 -0.04 1.64 1.39 2afaC1 LEU 136 HD13 0.28 -0.01 0.04 -0.04 0.93 1.20 2afaC1 LEU 136 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 2afaC1 LEU 137 H 0.07 0.53 -0.19 -0.55 8.37 8.23 2afaC1 LEU 137 HA 0.07 -0.01 0.35 -0.75 4.35 4.00 2afaC1 LEU 137 HB2 0.00 0.07 -0.09 -0.04 1.64 1.58 2afaC1 LEU 137 HB3 0.02 0.13 0.10 -0.04 1.64 1.85 2afaC1 LEU 137 HG -0.04 -0.05 -0.29 -0.04 1.64 1.22 2afaC1 LEU 137 HD13 -0.10 -0.04 -0.06 -0.04 0.93 0.69 2afaC1 LEU 137 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 2afaC1 ASP 138 H 0.09 0.60 -0.07 -0.55 8.40 8.47 2afaC1 ASP 138 HA 0.09 -0.00 0.40 -0.75 4.63 4.35 2afaC1 ASP 138 HB2 0.10 0.12 0.15 -0.04 2.71 3.05 2afaC1 ASP 138 HB3 0.09 -0.06 0.00 -0.04 2.70 2.68 2afaC1 TYR 139 H 0.25 0.55 -0.21 -0.55 8.29 8.34 2afaC1 TYR 139 HA 0.06 -0.01 0.42 -0.75 4.56 4.28 2afaC1 TYR 139 HB2 0.06 0.03 0.12 -0.04 3.06 3.23 2afaC1 TYR 139 HB3 0.16 0.19 0.17 -0.04 2.98 3.47 2afaC1 TYR 139 HD2 0.14 0.04 -0.06 -0.04 7.15 7.22 2afaC1 TYR 139 HE2 -0.65 0.00 -0.03 -0.04 6.85 6.13 2afaC1 THR 140 H 0.37 0.63 -0.07 -0.55 8.28 8.66 2afaC1 THR 140 HA 0.53 -0.06 0.36 -0.75 4.39 4.47 2afaC1 THR 140 HB 0.15 0.13 0.10 -0.04 4.32 4.66 2afaC1 THR 140 HG23 0.14 -0.04 -0.15 -0.04 1.22 1.12 2afaC1 ILE 141 H 0.12 0.67 -0.28 -0.55 8.25 8.21 2afaC1 ILE 141 HA 0.21 -0.05 0.36 -0.75 4.18 3.95 2afaC1 ILE 141 HB 0.13 0.26 0.15 -0.04 1.89 2.40 2afaC1 ILE 141 HG12 0.04 0.55 0.02 -0.04 1.49 2.07 2afaC1 ILE 141 HG13 0.08 -0.07 -0.06 -0.04 1.21 1.13 2afaC1 ILE 141 HG23 0.42 -0.04 -0.09 -0.04 0.93 1.18 2afaC1 ILE 141 HD13 -0.24 -0.04 -0.04 -0.04 0.88 0.51 2afaC1 GLU 142 H 0.01 0.50 -0.23 -0.55 8.60 8.34 2afaC1 GLU 142 HA -0.03 -0.02 0.42 -0.75 4.29 3.91 2afaC1 GLU 142 HB2 -0.28 0.22 0.27 -0.04 2.09 2.25 2afaC1 GLU 142 HB3 -0.17 -0.08 0.02 -0.04 1.99 1.73 2afaC1 GLU 142 HG2 -0.01 -0.08 0.03 -0.04 2.34 2.24 2afaC1 GLU 142 HG3 0.01 0.31 0.11 -0.04 2.34 2.72 2afaC1 VAL 143 H -0.21 0.55 0.02 -0.55 8.24 8.05 2afaC1 VAL 143 HA -0.20 0.02 0.36 -0.75 4.13 3.56 2afaC1 VAL 143 HB 0.23 0.13 0.14 -0.04 2.12 2.57 2afaC1 VAL 143 HG13 0.27 -0.02 -0.11 -0.04 0.97 1.07 2afaC1 VAL 143 HG23 -0.57 0.04 0.05 -0.04 0.95 0.43 2afaC1 ILE 144 H 0.18 0.67 -0.20 -0.55 8.25 8.36 2afaC1 ILE 144 HA 0.41 -0.05 0.37 -0.75 4.18 4.16 2afaC1 ILE 144 HB 0.35 0.14 0.13 -0.04 1.89 2.47 2afaC1 ILE 144 HG12 0.26 0.33 0.07 -0.04 1.49 2.11 2afaC1 ILE 144 HG13 0.28 -0.04 -0.06 -0.04 1.21 1.34 2afaC1 ILE 144 HG23 0.62 -0.03 -0.19 -0.04 0.93 1.30 2afaC1 ILE 144 HD13 -0.01 -0.00 -0.15 -0.04 0.88 0.68 2afaC1 GLU 145 H 0.16 0.66 -0.03 -0.55 8.60 8.84 2afaC1 GLU 145 HA 0.31 -0.01 0.49 -0.75 4.29 4.33 2afaC1 GLU 145 HB2 0.05 0.12 0.13 -0.04 2.09 2.34 2afaC1 GLU 145 HB3 0.07 -0.06 0.08 -0.04 1.99 2.03 2afaC1 GLU 145 HG2 0.03 -0.08 0.01 -0.04 2.34 2.25 2afaC1 GLU 145 HG3 0.22 0.16 0.10 -0.04 2.34 2.78 2afaC1 LYS 146 H -0.15 0.38 -0.33 -0.55 8.42 7.77 2afaC1 LYS 146 HA -0.27 0.08 0.71 -0.75 4.32 4.09 2afaC1 LYS 146 HB2 -0.42 0.01 0.07 -0.04 1.87 1.48 2afaC1 LYS 146 HB3 -0.92 0.04 0.13 -0.04 1.79 1.00 2afaC1 LYS 146 HG2 -1.64 0.01 -0.15 -0.04 1.46 -0.37 2afaC1 LYS 146 HG3 -0.54 -0.05 0.05 -0.04 1.46 0.88 2afaC1 LYS 146 HD2 -0.41 -0.03 -0.02 -0.04 1.69 1.19 2afaC1 LYS 146 HD3 -0.85 0.02 -0.03 -0.04 1.68 0.78 2afaC1 LYS 146 HE2 -0.39 0.03 -0.02 -0.04 2.99 2.58 2afaC1 LYS 146 HE3 -0.29 -0.04 -0.00 -0.04 2.99 2.61 2afaC1 TYR 147 H -0.35 0.54 0.09 -0.55 8.29 8.02 2afaC1 TYR 147 HA -0.45 0.23 0.99 -0.75 4.56 4.58 2afaC1 TYR 147 HB2 -1.12 0.06 0.01 -0.04 3.06 1.97 2afaC1 TYR 147 HB3 -1.79 -0.10 0.03 -0.04 2.98 1.07 2afaC1 TYR 147 HD2 -1.28 0.00 -0.02 -0.04 7.15 5.81 2afaC1 TYR 147 HE2 -0.74 0.02 -0.01 -0.04 6.85 6.08 2afaC1 PHE 148 H 0.19 0.53 0.14 -0.55 8.34 8.65 2afaC1 PHE 148 HA 0.42 0.13 1.08 -0.75 4.62 5.50 2afaC1 PHE 148 HB2 0.07 0.05 0.05 -0.04 3.15 3.29 2afaC1 PHE 148 HB3 0.16 -0.04 -0.02 -0.04 3.06 3.12 2afaC1 PHE 148 HD2 0.17 0.00 -0.21 -0.04 7.28 7.20 2afaC1 PHE 148 HE2 -0.04 -0.05 -0.25 -0.04 7.38 7.00 2afaC1 PHE 148 HZ -0.07 -0.01 -0.35 -0.04 7.32 6.84 2afaC1 TRP 149 H 0.51 0.62 0.16 -0.55 7.97 8.72 2afaC1 TRP 149 HA 0.40 0.15 0.86 -0.75 4.62 5.27 2afaC1 TRP 149 HB2 0.49 -0.01 -0.06 -0.04 3.23 3.60 2afaC1 TRP 149 HB3 0.22 0.03 0.05 -0.04 3.23 3.48 2afaC1 TRP 149 HD1 -0.00 0.01 -0.15 -0.04 7.22 7.04 2afaC1 TRP 149 HE1 -0.04 -0.03 -0.16 -0.04 10.20 9.93 2afaC1 TRP 149 HE3 0.40 0.03 -0.06 -0.04 7.59 7.92 2afaC1 TRP 149 HZ2 0.00 0.00 -0.05 -0.04 7.44 7.35 2afaC1 TRP 149 HZ3 0.14 0.09 -0.35 -0.04 7.13 6.98 2afaC1 TRP 149 HH2 0.04 0.12 -0.04 -0.04 7.19 7.27 2afaC1 SER 150 H -0.51 0.26 0.06 -0.55 8.46 7.72 2afaC1 SER 150 HA -0.18 0.19 0.71 -0.75 4.49 4.46 2afaC1 SER 150 HB2 -0.02 0.11 -0.05 -0.04 3.95 3.95 2afaC1 SER 150 HB3 -0.26 0.06 0.11 -0.04 3.93 3.80 2afaC1 GLU 151 H -0.18 0.29 0.15 -0.55 8.60 8.31 2afaC1 GLU 151 HA -0.13 0.11 0.39 -0.75 4.29 3.91 2afaC1 GLU 151 HB2 0.02 0.09 0.13 -0.04 2.09 2.29 2afaC1 GLU 151 HB3 -0.02 -0.01 0.00 -0.04 1.99 1.93 2afaC1 GLU 151 HG2 0.06 0.00 -0.00 -0.04 2.34 2.36 2afaC1 GLU 151 HG3 0.07 0.01 -0.00 -0.04 2.34 2.37 2afaC1 GLU 152 H -0.10 0.04 -0.09 -0.55 8.60 7.90 2afaC1 GLU 152 HA -0.05 0.12 0.42 -0.75 4.29 4.03 2afaC1 GLU 152 HB2 -0.02 0.05 -0.02 -0.04 2.09 2.06 2afaC1 GLU 152 HB3 -0.02 0.00 0.07 -0.04 1.99 2.00 2afaC1 GLU 152 HG2 -0.05 -0.17 0.02 -0.04 2.34 2.11 2afaC1 GLU 152 HG3 -0.01 0.06 -0.02 -0.04 2.34 2.34 2afaC1 GLU 153 H -0.13 -0.05 -0.21 -0.55 8.60 7.66 2afaC1 GLU 153 HA -0.06 0.11 0.41 -0.75 4.29 4.00 2afaC1 GLU 153 HB2 -0.10 -0.08 0.01 -0.04 2.09 1.88 2afaC1 GLU 153 HB3 -0.01 0.08 -0.11 -0.04 1.99 1.91 2afaC1 GLU 153 HG2 0.17 0.06 -0.03 -0.04 2.34 2.49 2afaC1 GLU 153 HG3 0.04 -0.11 -0.03 -0.04 2.34 2.20 2afaC1 GLN 154 H -0.43 0.33 -0.48 -0.55 8.47 7.34 2afaC1 GLN 154 HA -0.47 0.03 0.17 -0.75 4.36 3.34 2afaC1 GLN 154 HB2 -0.12 0.25 -0.15 -0.04 2.15 2.09 2afaC1 GLN 154 HB3 0.03 -0.09 0.07 -0.04 2.02 2.00 2afaC1 GLN 154 HG2 -0.05 0.23 -0.23 -0.04 2.40 2.31 2afaC1 GLN 154 HG3 0.01 -0.08 -0.08 -0.04 2.39 2.20 2afaC1 GLN 154 HE21 0.34 -0.14 0.02 -0.04 6.97 7.14 2afaC1 GLN 154 HE22 0.03 0.45 0.19 -0.04 7.69 8.32 2afaC1 CYS 156 HA 0.42 0.01 0.45 -0.75 4.58 4.71 2afaC1 CYS 156 HB2 0.35 -0.09 -0.03 -0.04 2.97 3.16 2afaC1 CYS 156 HB3 0.77 0.05 0.00 -0.04 2.97 3.75 2afaC1 LEU 157 H 0.53 0.52 0.24 -0.55 8.37 9.11 2afaC1 LEU 157 HA 0.27 0.12 0.61 -0.75 4.35 4.59 2afaC1 LEU 157 HB2 0.56 0.06 0.11 -0.04 1.64 2.33 2afaC1 LEU 157 HB3 0.20 -0.17 0.23 -0.04 1.64 1.86 2afaC1 LEU 157 HG 0.32 0.02 -0.15 -0.04 1.64 1.79 2afaC1 LEU 157 HD13 0.43 0.12 -0.01 -0.04 0.93 1.42 2afaC1 LEU 157 HD23 0.14 -0.01 -0.08 -0.04 0.89 0.90 2afaC1 GLU 158 H 0.21 0.13 0.30 -0.55 8.60 8.69 2afaC1 GLU 158 HA 0.38 0.16 1.06 -0.75 4.29 5.14 2afaC1 GLU 158 HB2 0.27 0.00 -0.01 -0.04 2.09 2.31 2afaC1 GLU 158 HB3 0.23 0.09 0.24 -0.04 1.99 2.51 2afaC1 GLU 158 HG2 0.46 0.00 -0.11 -0.04 2.34 2.65 2afaC1 GLU 158 HG3 0.30 -0.03 -0.28 -0.04 2.34 2.30 2afaC1 SER 159 H 0.16 0.21 0.37 -0.55 8.46 8.66 2afaC1 SER 159 HA 0.58 0.21 0.73 -0.75 4.49 5.25 2afaC1 SER 159 HB2 0.24 0.10 0.11 -0.04 3.95 4.37 2afaC1 SER 159 HB3 0.29 0.00 0.01 -0.04 3.93 4.19 2afaC1 TRP 160 H 0.43 0.74 0.43 -0.55 7.97 9.02 2afaC1 TRP 160 HA 0.03 0.18 0.95 -0.75 4.62 5.02 2afaC1 TRP 160 HB2 -0.11 0.08 0.10 -0.04 3.23 3.25 2afaC1 TRP 160 HB3 -0.13 -0.09 0.11 -0.04 3.23 3.08 2afaC1 TRP 160 HD1 -0.10 -0.11 -0.27 -0.04 7.22 6.70 2afaC1 TRP 160 HE1 -0.17 0.48 0.12 -0.04 10.20 10.59 2afaC1 TRP 160 HE3 0.04 -0.29 -0.42 -0.04 7.59 6.88 2afaC1 TRP 160 HZ2 0.05 0.05 0.02 -0.04 7.44 7.51 2afaC1 TRP 160 HZ3 0.08 0.17 -0.32 -0.04 7.13 7.02 2afaC1 TRP 160 HH2 0.08 0.00 -0.02 -0.04 7.19 7.21 2afaC1 ASP 161 H 0.13 0.18 0.22 -0.55 8.40 8.38 2afaC1 ASP 161 HA 0.02 0.08 0.56 -0.75 4.63 4.53 2afaC1 ASP 161 HB2 -0.03 -0.03 0.18 -0.04 2.71 2.79 2afaC1 ASP 161 HB3 0.01 0.10 0.15 -0.04 2.70 2.92 2afaC1 GLU 162 H -0.07 0.08 0.09 -0.55 8.60 8.16 2afaC1 GLU 162 HA -0.17 0.35 0.38 -0.75 4.29 4.10 2afaC1 GLU 162 HB2 0.01 -0.09 0.05 -0.04 2.09 2.03 2afaC1 GLU 162 HB3 -0.09 -0.12 0.13 -0.04 1.99 1.87 2afaC1 GLU 162 HG2 0.20 0.03 -0.20 -0.04 2.34 2.33 2afaC1 GLU 162 HG3 0.28 0.17 0.08 -0.04 2.34 2.82 2afaC1 ALA 163 H -0.33 -0.00 -0.08 -0.55 8.40 7.44 2afaC1 ALA 163 HA -0.85 0.21 0.44 -0.75 4.34 3.38 2afaC1 ALA 163 HB3 -0.68 -0.00 0.06 -0.04 1.41 0.74 2afaC1 PHE 164 H -0.43 0.30 -0.77 -0.55 8.34 6.89 2afaC1 PHE 164 HA 0.14 -0.04 0.21 -0.75 4.62 4.18 2afaC1 PHE 164 HB2 -0.50 0.25 -0.05 -0.04 3.15 2.81 2afaC1 PHE 164 HB3 -1.18 -0.04 0.15 -0.04 3.06 1.96 2afaC1 PHE 164 HD2 -1.05 -0.03 -0.11 -0.04 7.28 6.05 2afaC1 PHE 164 HE2 -0.45 0.06 -0.21 -0.04 7.38 6.74 2afaC1 PHE 164 HZ -0.22 -0.10 -0.13 -0.04 7.32 6.82 2afaC1 SER 165 H 0.08 -0.12 -0.26 -0.55 8.46 7.62 2afaC1 SER 165 HA 0.16 0.21 0.45 -0.75 4.49 4.56 2afaC1 SER 165 HB2 0.05 0.04 0.02 -0.04 3.95 4.02 2afaC1 SER 165 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 2afaC1 GLN 166 H 0.19 0.01 0.01 -0.55 8.47 8.14 2afaC1 GLN 166 HA -0.05 0.19 0.66 -0.75 4.36 4.40 2afaC1 GLN 166 HB2 0.00 0.12 -0.10 -0.04 2.15 2.13 2afaC1 GLN 166 HB3 -0.01 -0.13 -0.03 -0.04 2.02 1.81 2afaC1 GLN 166 HG2 -0.10 -0.02 -0.25 -0.04 2.40 1.99 2afaC1 GLN 166 HG3 -0.13 0.04 0.07 -0.04 2.39 2.33 2afaC1 GLN 166 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.88 2afaC1 GLN 166 HE22 -0.06 0.06 0.03 -0.04 7.69 7.68 2afaC1 THR 167 H -0.64 0.18 0.15 -0.55 8.28 7.43 2afaC1 THR 167 HA -0.93 0.19 1.01 -0.75 4.39 3.90 2afaC1 THR 167 HB -2.51 0.05 0.10 -0.04 4.32 1.92 2afaC1 THR 167 HG23 -0.42 -0.00 -0.01 -0.04 1.22 0.74 2afaC1 GLU 168 H -0.23 0.54 0.39 -0.55 8.60 8.75 2afaC1 GLU 168 HA -0.06 0.03 0.46 -0.75 4.29 3.97 2afaC1 GLU 168 HB2 0.03 0.02 0.10 -0.04 2.09 2.20 2afaC1 GLU 168 HB3 0.07 -0.07 0.20 -0.04 1.99 2.16 2afaC1 GLU 168 HG2 0.11 0.01 -0.24 -0.04 2.34 2.18 2afaC1 GLU 168 HG3 0.05 0.01 -0.01 -0.04 2.34 2.35 2afaC1 ASP 169 H -0.01 0.13 0.16 -0.55 8.40 8.14 2afaC1 ASP 169 HA -0.05 0.12 0.52 -0.75 4.63 4.47 2afaC1 ASP 169 HB2 -0.02 0.06 0.18 -0.04 2.71 2.88 2afaC1 ASP 169 HB3 0.02 -0.02 0.23 -0.04 2.70 2.89 2afaC1 TYR 170 H 0.03 0.84 -0.23 -0.55 8.29 8.37 2afaC1 TYR 170 HA -0.09 0.22 0.68 -0.75 4.56 4.61 2afaC1 TYR 170 HB2 0.02 0.04 -0.21 -0.04 3.06 2.87 2afaC1 TYR 170 HB3 0.00 -0.10 -0.14 -0.04 2.98 2.70 2afaC1 TYR 170 HD2 -0.03 -0.02 -0.11 -0.04 7.15 6.95 2afaC1 TYR 170 HE2 -0.54 -0.05 -0.04 -0.04 6.85 6.18 2afaC1 ARG 171 H -0.99 0.46 0.11 -0.55 8.46 7.48 2afaC1 ARG 171 HA -0.33 0.12 0.73 -0.75 4.34 4.11 2afaC1 ARG 171 HB2 -1.37 -0.10 -0.09 -0.04 1.90 0.30 2afaC1 ARG 171 HB3 -2.24 0.14 -0.05 -0.04 1.80 -0.39 2afaC1 ARG 171 HG2 -0.57 -0.17 -0.73 -0.04 1.67 0.15 2afaC1 ARG 171 HG3 -1.48 0.02 -0.19 -0.04 1.67 -0.01 2afaC1 ARG 171 HD2 -0.00 0.26 0.03 -0.04 3.22 3.46 2afaC1 ARG 171 HD3 -0.14 -0.01 0.18 -0.04 3.22 3.21 2afaC1 GLY 172 H 0.00 0.19 0.11 -0.55 8.43 8.18 2afaC1 GLY 172 HA2 -0.03 0.48 1.16 -0.51 4.01 5.10 2afaC1 GLY 172 HA3 0.20 -0.12 0.35 -0.51 4.01 3.93 2afaC1 GLY 173 H 0.20 0.53 0.35 -0.55 8.43 8.96 2afaC1 GLY 173 HA2 0.29 0.12 0.45 -0.51 4.01 4.35 2afaC1 GLY 173 HA3 0.29 0.12 0.37 -0.51 4.01 4.28 2afaC1 ASN 174 H 0.11 0.01 -0.14 -0.55 8.53 7.96 2afaC1 ASN 174 HA -0.23 0.16 0.42 -0.75 4.76 4.36 2afaC1 ASN 174 HB2 -0.11 0.02 0.09 -0.04 2.88 2.84 2afaC1 ASN 174 HB3 0.04 -0.12 0.10 -0.04 2.79 2.77 2afaC1 ASN 174 HD21 0.08 0.00 -0.02 -0.04 7.03 7.05 2afaC1 ASN 174 HD22 -0.69 0.02 0.02 -0.04 7.74 7.04 2afaC1 ALA 175 H 0.17 0.00 -0.07 -0.55 8.40 7.96 2afaC1 ALA 175 HA 0.28 -0.05 0.39 -0.75 4.34 4.21 2afaC1 ALA 175 HB3 0.37 0.01 0.11 -0.04 1.41 1.86 2afaC1 ASN 176 H 0.14 0.26 -0.37 -0.55 8.53 8.01 2afaC1 ASN 176 HA -0.21 0.06 0.34 -0.75 4.76 4.20 2afaC1 ASN 176 HB2 0.23 0.07 0.14 -0.04 2.88 3.28 2afaC1 ASN 176 HB3 0.12 -0.04 0.15 -0.04 2.79 2.98 2afaC1 ASN 176 HD21 0.50 0.27 0.01 -0.04 7.03 7.77 2afaC1 ASN 176 HD22 0.30 0.11 0.10 -0.04 7.74 8.22 2afaC1 HIS 178 HA -0.44 -0.12 0.28 -0.75 4.63 3.60 2afaC1 HIS 178 HB2 -0.33 0.06 0.08 -0.04 3.26 3.03 2afaC1 HIS 178 HB3 -0.75 -0.06 0.05 -0.04 3.20 2.39 2afaC1 HIS 178 HD2 -0.18 -0.08 -0.09 -0.04 6.97 6.57 2afaC1 HIS 178 HE1 0.13 0.00 -0.01 -0.04 7.75 7.82 2afaC1 ALA 179 H -0.62 0.36 -2.58 -0.55 8.40 5.01 2afaC1 ALA 179 HA -1.12 0.02 0.54 -0.75 4.34 3.02 2afaC1 ALA 179 HB3 -1.45 0.08 0.07 -0.04 1.41 0.07 2afaC1 VAL 180 H -0.53 0.50 0.42 -0.55 8.24 8.09 2afaC1 VAL 180 HA -0.21 0.04 0.42 -0.75 4.13 3.62 2afaC1 VAL 180 HB -0.41 -0.01 0.10 -0.04 2.12 1.76 2afaC1 VAL 180 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.79 2afaC1 VAL 180 HG23 -0.07 0.11 0.13 -0.04 0.95 1.08 2afaC1 GLU 181 H -0.34 0.13 -0.27 -0.55 8.60 7.58 2afaC1 GLU 181 HA -0.11 0.07 0.35 -0.75 4.29 3.84 2afaC1 GLU 181 HB2 -0.19 0.03 0.06 -0.04 2.09 1.95 2afaC1 GLU 181 HB3 -0.18 0.07 0.05 -0.04 1.99 1.90 2afaC1 GLU 181 HG2 -0.04 -0.01 -0.27 -0.04 2.34 1.99 2afaC1 GLU 181 HG3 -0.03 -0.00 -0.01 -0.04 2.34 2.25 2afaC1 ALA 182 H -0.17 0.46 -0.29 -0.55 8.40 7.84 2afaC1 ALA 182 HA -0.02 -0.02 0.40 -0.75 4.34 3.95 2afaC1 ALA 182 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2afaC1 PHE 183 H 0.08 0.87 -0.12 -0.55 8.34 8.62 2afaC1 PHE 183 HA -0.06 -0.07 0.36 -0.75 4.62 4.10 2afaC1 PHE 183 HB2 -0.01 0.09 0.17 -0.04 3.15 3.36 2afaC1 PHE 183 HB3 0.11 0.11 0.01 -0.04 3.06 3.25 2afaC1 PHE 183 HD2 0.01 -0.08 -0.13 -0.04 7.28 7.04 2afaC1 PHE 183 HE2 0.05 -0.01 -0.10 -0.04 7.38 7.28 2afaC1 PHE 183 HZ 0.41 -0.02 -0.10 -0.04 7.32 7.56 2afaC1 LEU 184 H 0.09 0.57 -0.27 -0.55 8.37 8.21 2afaC1 LEU 184 HA 0.11 0.00 0.40 -0.75 4.35 4.12 2afaC1 LEU 184 HB2 -0.00 0.21 0.16 -0.04 1.64 1.97 2afaC1 LEU 184 HB3 0.02 -0.07 -0.02 -0.04 1.64 1.54 2afaC1 LEU 184 HG 0.04 -0.01 0.05 -0.04 1.64 1.69 2afaC1 LEU 184 HD13 0.01 0.03 -0.02 -0.04 0.93 0.90 2afaC1 LEU 184 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 2afaC1 ILE 185 H 0.02 0.39 -0.19 -0.55 8.25 7.92 2afaC1 ILE 185 HA 0.01 0.01 0.48 -0.75 4.18 3.93 2afaC1 ILE 185 HB -0.03 0.13 0.12 -0.04 1.89 2.07 2afaC1 ILE 185 HG12 -0.01 0.26 0.12 -0.04 1.49 1.82 2afaC1 ILE 185 HG13 0.01 -0.03 0.02 -0.04 1.21 1.18 2afaC1 ILE 185 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.72 2afaC1 ILE 185 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.73 2afaC1 VAL 186 H -0.10 0.57 -0.05 -0.55 8.24 8.11 2afaC1 VAL 186 HA -0.29 0.05 0.34 -0.75 4.13 3.47 2afaC1 VAL 186 HB -0.76 0.08 0.08 -0.04 2.12 1.48 2afaC1 VAL 186 HG13 -1.62 -0.02 -0.10 -0.04 0.97 -0.82 2afaC1 VAL 186 HG23 -0.41 0.10 -0.06 -0.04 0.95 0.54 2afaC1 TYR 187 H 0.06 0.54 -0.37 -0.55 8.29 7.97 2afaC1 TYR 187 HA 0.06 -0.09 0.41 -0.75 4.56 4.19 2afaC1 TYR 187 HB2 0.15 -0.10 -0.01 -0.04 3.06 3.06 2afaC1 TYR 187 HB3 0.05 0.26 0.12 -0.04 2.98 3.38 2afaC1 TYR 187 HD2 0.11 0.18 -0.07 -0.04 7.15 7.33 2afaC1 TYR 187 HE2 0.07 -0.00 -0.19 -0.04 6.85 6.69 2afaC1 ASP 188 H 0.04 0.33 -0.24 -0.55 8.40 7.99 2afaC1 ASP 188 HA -0.26 0.04 0.49 -0.75 4.63 4.14 2afaC1 ASP 188 HB2 -0.04 0.12 0.18 -0.04 2.71 2.93 2afaC1 ASP 188 HB3 -0.07 -0.01 0.07 -0.04 2.70 2.66 2afaC1 VAL 189 H -0.16 0.39 -0.35 -0.55 8.24 7.57 2afaC1 VAL 189 HA -0.21 0.25 0.97 -0.75 4.13 4.39 2afaC1 VAL 189 HB -0.09 -0.04 0.14 -0.04 2.12 2.09 2afaC1 VAL 189 HG13 -0.08 0.04 -0.13 -0.04 0.97 0.76 2afaC1 VAL 189 HG23 -0.12 0.02 -0.01 -0.04 0.95 0.80 2afaC1 THR 190 H -0.21 0.01 -0.21 -0.55 8.28 7.32 2afaC1 THR 190 HA -0.04 0.17 0.75 -0.75 4.39 4.51 2afaC1 THR 190 HB 0.10 -0.09 0.07 -0.04 4.32 4.36 2afaC1 THR 190 HG23 -0.10 0.03 -0.15 -0.04 1.22 0.95 2afaC1 HIS 191 H -0.24 0.37 0.14 -0.55 8.41 8.13 2afaC1 HIS 191 HA -0.57 0.15 0.34 -0.75 4.63 3.79 2afaC1 HIS 191 HB2 -0.09 0.03 -0.29 -0.04 3.26 2.87 2afaC1 HIS 191 HB3 -0.08 -0.06 0.23 -0.04 3.20 3.25 2afaC1 HIS 191 HD2 -0.80 0.04 0.04 -0.04 6.97 6.21 2afaC1 HIS 191 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.65 2afaC1 ASP 192 H 0.19 0.06 -0.34 -0.55 8.40 7.75 2afaC1 ASP 192 HA 0.13 0.15 0.72 -0.75 4.63 4.88 2afaC1 ASP 192 HB2 0.20 0.18 -0.03 -0.04 2.71 3.02 2afaC1 ASP 192 HB3 0.46 -0.08 0.02 -0.04 2.70 3.07 2afaC1 LYS 193 H 0.10 0.22 0.14 -0.55 8.42 8.32 2afaC1 LYS 193 HA 0.17 0.14 0.32 -0.75 4.32 4.19 2afaC1 LYS 193 HB2 0.06 0.10 0.12 -0.04 1.87 2.12 2afaC1 LYS 193 HB3 0.01 -0.04 0.10 -0.04 1.79 1.82 2afaC1 LYS 193 HG2 -0.01 -0.07 -0.14 -0.04 1.46 1.20 2afaC1 LYS 193 HG3 0.02 0.06 0.02 -0.04 1.46 1.51 2afaC1 LYS 193 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 2afaC1 LYS 193 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 2afaC1 LYS 193 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 2afaC1 LYS 193 HE3 -0.00 0.05 -0.02 -0.04 2.99 2.97 2afaC1 LYS 194 H -0.07 0.12 -0.18 -0.55 8.42 7.72 2afaC1 LYS 194 HA -0.17 0.06 0.33 -0.75 4.32 3.79 2afaC1 LYS 194 HB2 -0.46 0.05 -0.02 -0.04 1.87 1.40 2afaC1 LYS 194 HB3 -0.25 0.03 0.07 -0.04 1.79 1.60 2afaC1 LYS 194 HG2 -0.40 -0.05 -0.03 -0.04 1.46 0.94 2afaC1 LYS 194 HG3 -1.31 0.02 -0.09 -0.04 1.46 0.05 2afaC1 LYS 194 HD2 -0.70 0.03 -0.06 -0.04 1.69 0.92 2afaC1 LYS 194 HD3 -0.35 0.01 -0.02 -0.04 1.68 1.28 2afaC1 LYS 194 HE2 -0.29 0.00 -0.03 -0.04 2.99 2.63 2afaC1 LYS 194 HE3 -1.58 0.01 -0.06 -0.04 2.99 1.32 2afaC1 TRP 195 H -0.18 0.22 -0.18 -0.55 7.97 7.29 2afaC1 TRP 195 HA -0.49 0.04 0.34 -0.75 4.62 3.75 2afaC1 TRP 195 HB2 0.02 0.08 0.00 -0.04 3.23 3.30 2afaC1 TRP 195 HB3 -0.18 0.10 0.06 -0.04 3.23 3.17 2afaC1 TRP 195 HD1 -0.01 0.03 -0.06 -0.04 7.22 7.14 2afaC1 TRP 195 HE1 -0.07 0.03 -0.06 -0.04 10.20 10.07 2afaC1 TRP 195 HE3 -1.45 -0.01 -0.00 -0.04 7.59 6.08 2afaC1 TRP 195 HZ2 -0.08 0.02 -0.04 -0.04 7.44 7.30 2afaC1 TRP 195 HZ3 -0.55 0.00 -0.06 -0.04 7.13 6.47 2afaC1 TRP 195 HH2 -0.09 0.04 -0.00 -0.04 7.19 7.10 2afaC1 LEU 196 H 0.03 0.32 -0.42 -0.55 8.37 7.74 2afaC1 LEU 196 HA -0.06 0.10 0.60 -0.75 4.35 4.24 2afaC1 LEU 196 HB2 -0.71 0.02 0.02 -0.04 1.64 0.93 2afaC1 LEU 196 HB3 -0.25 0.13 0.04 -0.04 1.64 1.52 2afaC1 LEU 196 HG -0.20 -0.06 -0.02 -0.04 1.64 1.32 2afaC1 LEU 196 HD13 -0.28 0.00 0.05 -0.04 0.93 0.66 2afaC1 LEU 196 HD23 -0.57 0.02 -0.09 -0.04 0.89 0.21 2afaC1 ASP 197 H -0.08 0.38 0.00 -0.55 8.40 8.15 2afaC1 ASP 197 HA -0.03 0.04 0.47 -0.75 4.63 4.36 2afaC1 ASP 197 HB2 -0.10 0.06 0.14 -0.04 2.71 2.77 2afaC1 ASP 197 HB3 -0.02 -0.02 0.01 -0.04 2.70 2.62 2afaC1 ARG 198 H -0.16 0.67 -0.11 -0.55 8.46 8.30 2afaC1 ARG 198 HA -0.04 0.05 0.40 -0.75 4.34 4.01 2afaC1 ARG 198 HB2 -0.37 0.09 0.03 -0.04 1.90 1.60 2afaC1 ARG 198 HB3 -0.69 -0.01 -0.05 -0.04 1.80 1.00 2afaC1 ARG 198 HG2 -0.76 -0.01 -0.05 -0.04 1.67 0.81 2afaC1 ARG 198 HG3 -0.53 0.12 -0.04 -0.04 1.67 1.17 2afaC1 ARG 198 HD2 -1.33 -0.03 -0.16 -0.04 3.22 1.66 2afaC1 ARG 198 HD3 -2.38 0.00 -0.10 -0.04 3.22 0.70 2afaC1 ALA 199 H 0.07 0.22 -0.49 -0.55 8.40 7.65 2afaC1 ALA 199 HA 0.14 0.02 0.43 -0.75 4.34 4.18 2afaC1 ALA 199 HB3 0.09 0.06 0.13 -0.04 1.41 1.65 2afaC1 LEU 200 H 0.05 0.55 -0.05 -0.55 8.37 8.37 2afaC1 LEU 200 HA 0.15 -0.01 0.34 -0.75 4.35 4.08 2afaC1 LEU 200 HB2 0.05 0.14 0.17 -0.04 1.64 1.96 2afaC1 LEU 200 HB3 0.16 -0.03 -0.07 -0.04 1.64 1.65 2afaC1 LEU 200 HG -0.05 0.07 0.04 -0.04 1.64 1.66 2afaC1 LEU 200 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 2afaC1 LEU 200 HD23 -0.16 -0.02 -0.01 -0.04 0.89 0.65 2afaC1 ARG 201 H 0.11 0.48 -0.32 -0.55 8.46 8.18 2afaC1 ARG 201 HA 0.10 -0.04 0.41 -0.75 4.34 4.05 2afaC1 ARG 201 HB2 0.12 -0.04 0.10 -0.04 1.90 2.04 2afaC1 ARG 201 HB3 0.18 0.08 0.17 -0.04 1.80 2.19 2afaC1 ARG 201 HG2 0.25 -0.05 0.01 -0.04 1.67 1.84 2afaC1 ARG 201 HG3 0.15 0.10 -0.26 -0.04 1.67 1.62 2afaC1 ARG 201 HD2 -0.01 -0.14 0.03 -0.04 3.22 3.07 2afaC1 ARG 201 HD3 0.03 -0.08 0.01 -0.04 3.22 3.14 2afaC1 ILE 202 H 0.17 0.58 -0.06 -0.55 8.25 8.39 2afaC1 ILE 202 HA -0.01 0.06 0.44 -0.75 4.18 3.92 2afaC1 ILE 202 HB 0.15 0.11 0.23 -0.04 1.89 2.35 2afaC1 ILE 202 HG12 0.29 0.27 0.15 -0.04 1.49 2.16 2afaC1 ILE 202 HG13 0.09 -0.09 0.03 -0.04 1.21 1.20 2afaC1 ILE 202 HG23 0.19 0.00 -0.00 -0.04 0.93 1.07 2afaC1 ILE 202 HD13 0.27 -0.01 0.05 -0.04 0.88 1.14 2afaC1 ALA 203 H 0.22 0.55 -0.23 -0.55 8.40 8.39 2afaC1 ALA 203 HA 0.19 -0.03 0.40 -0.75 4.34 4.15 2afaC1 ALA 203 HB3 0.40 0.02 0.04 -0.04 1.41 1.83 2afaC1 SER 204 H 0.21 0.81 0.03 -0.55 8.46 8.97 2afaC1 SER 204 HA -0.68 -0.09 0.42 -0.75 4.49 3.39 2afaC1 SER 204 HB2 -0.32 -0.08 0.05 -0.04 3.95 3.56 2afaC1 SER 204 HB3 0.04 0.00 0.10 -0.04 3.93 4.03 2afaC1 VAL 205 H -0.10 0.47 -0.40 -0.55 8.24 7.67 2afaC1 VAL 205 HA -0.17 0.04 0.59 -0.75 4.13 3.83 2afaC1 VAL 205 HB -0.27 0.14 0.24 -0.04 2.12 2.19 2afaC1 VAL 205 HG13 -0.29 -0.01 -0.10 -0.04 0.97 0.52 2afaC1 VAL 205 HG23 -0.19 0.05 0.02 -0.04 0.95 0.78 2afaC1 ILE 206 H -0.23 0.56 0.20 -0.55 8.25 8.23 2afaC1 ILE 206 HA -0.14 0.01 0.41 -0.75 4.18 3.71 2afaC1 ILE 206 HB -0.52 0.08 0.11 -0.04 1.89 1.52 2afaC1 ILE 206 HG12 -0.25 -0.03 0.03 -0.04 1.49 1.20 2afaC1 ILE 206 HG13 -0.32 0.06 0.13 -0.04 1.21 1.05 2afaC1 ILE 206 HG23 -0.55 -0.00 -0.05 -0.04 0.93 0.29 2afaC1 ILE 206 HD13 0.10 -0.01 0.04 -0.04 0.88 0.97 2afaC1 ILE 207 H -0.22 0.43 -0.33 -0.55 8.25 7.58 2afaC1 ILE 207 HA -0.28 0.12 1.02 -0.75 4.18 4.28 2afaC1 ILE 207 HB 0.08 0.16 0.11 -0.04 1.89 2.20 2afaC1 ILE 207 HG12 -0.84 -0.06 -0.14 -0.04 1.49 0.40 2afaC1 ILE 207 HG13 -0.01 0.05 -0.10 -0.04 1.21 1.11 2afaC1 ILE 207 HG23 0.16 -0.00 -0.25 -0.04 0.93 0.79 2afaC1 ILE 207 HD13 -0.78 0.02 -0.16 -0.04 0.88 -0.07 2afaC1 HIS 208 H -0.08 0.41 0.07 -0.55 8.41 8.26 2afaC1 HIS 208 HA -0.17 -0.01 0.34 -0.75 4.63 4.03 2afaC1 HIS 208 HB2 -1.17 -0.07 0.09 -0.04 3.26 2.07 2afaC1 HIS 208 HB3 -0.82 0.26 0.20 -0.04 3.20 2.80 2afaC1 HIS 208 HD2 -0.58 0.04 -0.07 -0.04 6.97 6.31 2afaC1 HIS 208 HE1 0.01 -0.04 0.01 -0.04 7.75 7.68 2afaC1 ASP 209 H -0.22 0.31 -0.24 -0.55 8.40 7.70 2afaC1 ASP 209 HA -0.28 0.07 0.70 -0.75 4.63 4.37 2afaC1 ASP 209 HB2 -0.17 0.20 0.38 -0.04 2.71 3.08 2afaC1 ASP 209 HB3 -0.14 -0.06 0.10 -0.04 2.70 2.57 2afaC1 VAL 210 H -0.14 0.45 0.07 -0.55 8.24 8.07 2afaC1 VAL 210 HA -0.17 0.01 0.34 -0.75 4.13 3.56 2afaC1 VAL 210 HB -0.06 0.12 0.20 -0.04 2.12 2.34 2afaC1 VAL 210 HG13 -0.15 -0.02 -0.06 -0.04 0.97 0.70 2afaC1 VAL 210 HG23 0.09 0.01 0.04 -0.04 0.95 1.05 2afaC1 ALA 211 H -0.23 0.44 -0.02 -0.55 8.40 8.04 2afaC1 ALA 211 HA -0.30 0.09 0.27 -0.75 4.34 3.65 2afaC1 ALA 211 HB3 -0.26 0.04 0.07 -0.04 1.41 1.22 2afaC1 ARG 212 H -0.36 0.70 -0.23 -0.55 8.46 8.01 2afaC1 ARG 212 HA -1.37 -0.06 0.29 -0.75 4.34 2.44 2afaC1 ARG 212 HB2 -0.36 -0.06 0.06 -0.04 1.90 1.51 2afaC1 ARG 212 HB3 -0.45 0.35 0.01 -0.04 1.80 1.67 2afaC1 ARG 212 HG2 -0.34 -0.01 -0.12 -0.04 1.67 1.15 2afaC1 ARG 212 HG3 -0.41 -0.09 0.04 -0.04 1.67 1.17 2afaC1 ARG 212 HD2 -0.12 -0.09 -0.01 -0.04 3.22 2.96 2afaC1 ARG 212 HD3 -0.07 -0.09 0.01 -0.04 3.22 3.03 2afaC1 ASN 213 H -0.33 0.49 -0.42 -0.55 8.53 7.73 2afaC1 ASN 213 HA -0.23 0.05 0.69 -0.75 4.76 4.51 2afaC1 ASN 213 HB2 -0.22 0.16 0.11 -0.04 2.88 2.90 2afaC1 ASN 213 HB3 -0.18 -0.12 0.15 -0.04 2.79 2.59 2afaC1 ASN 213 HD21 -0.21 -0.13 0.05 -0.04 7.03 6.70 2afaC1 ASN 213 HD22 -0.20 0.05 -0.06 -0.04 7.74 7.48 2afaC1 GLY 214 H -0.32 0.52 -0.28 -0.55 8.43 7.80 2afaC1 GLY 214 HA2 -0.19 0.15 0.89 -0.51 4.01 4.34 2afaC1 GLY 214 HA3 -0.25 0.02 0.40 -0.51 4.01 3.67 2afaC1 ASP 215 H -0.18 0.23 -0.35 -0.55 8.40 7.55 2afaC1 ASP 215 HA -0.03 0.02 0.24 -0.75 4.63 4.11 2afaC1 ASP 215 HB2 -0.00 0.19 -0.06 -0.04 2.71 2.80 2afaC1 ASP 215 HB3 0.06 -0.02 0.13 -0.04 2.70 2.83 2afaC1 TYR 216 H -0.37 0.35 -0.43 -0.55 8.29 7.30 2afaC1 TYR 216 HA -0.21 -0.01 -0.11 -0.75 4.56 3.48 2afaC1 TYR 216 HB2 -0.01 0.25 -0.15 -0.04 3.06 3.10 2afaC1 TYR 216 HB3 -0.06 -0.07 -0.02 -0.04 2.98 2.79 2afaC1 TYR 216 HD2 -0.02 0.02 -0.22 -0.04 7.15 6.89 2afaC1 TYR 216 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 2afaC1 ARG 217 H -0.32 0.50 -0.29 -0.55 8.46 7.79 2afaC1 ARG 217 HA -2.33 0.05 0.61 -0.75 4.34 1.92 2afaC1 ARG 217 HB2 -0.04 0.07 0.10 -0.04 1.90 1.98 2afaC1 ARG 217 HB3 -0.06 -0.09 -0.09 -0.04 1.80 1.51 2afaC1 ARG 217 HG2 -0.24 0.01 -0.18 -0.04 1.67 1.22 2afaC1 ARG 217 HG3 -0.08 0.14 -0.14 -0.04 1.67 1.55 2afaC1 ARG 217 HD2 0.24 0.03 -0.08 -0.04 3.22 3.37 2afaC1 ARG 217 HD3 0.32 -0.06 -0.13 -0.04 3.22 3.31 2afaC1 VAL 218 H -1.97 0.12 -0.03 -0.55 8.24 5.82 2afaC1 VAL 218 HA -0.32 0.07 0.44 -0.75 4.13 3.56 2afaC1 VAL 218 HB 0.04 -0.09 -0.01 -0.04 2.12 2.02 2afaC1 VAL 218 HG13 -0.12 0.01 -0.29 -0.04 0.97 0.53 2afaC1 VAL 218 HG23 -0.37 0.03 -0.09 -0.04 0.95 0.48 2afaC1 ASN 219 H -0.11 0.18 0.16 -0.55 8.53 8.21 2afaC1 ASN 219 HA 0.28 0.08 0.56 -0.75 4.76 4.93 2afaC1 ASN 219 HB2 -0.33 0.08 0.06 -0.04 2.88 2.65 2afaC1 ASN 219 HB3 -0.21 0.01 0.10 -0.04 2.79 2.65 2afaC1 ASN 219 HD21 -0.69 0.18 -0.08 -0.04 7.03 6.40 2afaC1 ASN 219 HD22 -1.04 -0.00 -0.66 -0.04 7.74 5.99 2afaC1 GLU 220 H 0.06 0.22 0.19 -0.55 8.60 8.53 2afaC1 GLU 220 HA 0.14 0.09 0.80 -0.75 4.29 4.56 2afaC1 GLU 220 HB2 -0.33 0.22 0.21 -0.04 2.09 2.15 2afaC1 GLU 220 HB3 -0.57 -0.06 0.00 -0.04 1.99 1.32 2afaC1 GLU 220 HG2 0.19 0.09 -0.07 -0.04 2.34 2.51 2afaC1 GLU 220 HG3 0.12 0.05 0.04 -0.04 2.34 2.50 2afaC1 HIS 221 H -0.34 0.14 0.11 -0.55 8.41 7.78 2afaC1 HIS 221 HA -0.22 0.16 0.94 -0.75 4.63 4.75 2afaC1 HIS 221 HB2 -0.12 0.05 0.14 -0.04 3.26 3.29 2afaC1 HIS 221 HB3 -0.53 0.00 0.09 -0.04 3.20 2.72 2afaC1 HIS 221 HD2 0.23 0.02 0.10 -0.04 6.97 7.28 2afaC1 HIS 221 HE1 0.09 -0.21 -0.13 -0.04 7.75 7.45 2afaC1 PHE 222 H -0.41 0.46 0.40 -0.55 8.34 8.24 2afaC1 PHE 222 HA -0.18 0.18 0.95 -0.75 4.62 4.81 2afaC1 PHE 222 HB2 -0.83 0.07 0.02 -0.04 3.15 2.37 2afaC1 PHE 222 HB3 -0.40 -0.13 -0.01 -0.04 3.06 2.48 2afaC1 PHE 222 HD2 -0.05 0.07 -0.45 -0.04 7.28 6.81 2afaC1 PHE 222 HE2 0.05 0.09 -0.18 -0.04 7.38 7.29 2afaC1 PHE 222 HZ -0.01 0.03 -0.05 -0.04 7.32 7.25 2afaC1 ASP 223 H -0.07 0.25 0.22 -0.55 8.40 8.25 2afaC1 ASP 223 HA -0.11 0.26 0.80 -0.75 4.63 4.83 2afaC1 ASP 223 HB2 -0.03 0.03 0.14 -0.04 2.71 2.81 2afaC1 ASP 223 HB3 -0.03 0.10 0.04 -0.04 2.70 2.78 2afaC1 SER 224 H -0.10 0.21 0.05 -0.55 8.46 8.08 2afaC1 SER 224 HA -0.26 0.14 0.25 -0.75 4.49 3.87 2afaC1 SER 224 HB2 -0.06 -0.02 0.07 -0.04 3.95 3.90 2afaC1 SER 224 HB3 -0.06 0.06 0.09 -0.04 3.93 3.97 2afaC1 GLN 225 H -0.08 -0.07 -0.71 -0.55 8.47 7.07 2afaC1 GLN 225 HA 0.07 0.27 0.80 -0.75 4.36 4.75 2afaC1 GLN 225 HB2 0.03 -0.02 -0.01 -0.04 2.15 2.12 2afaC1 GLN 225 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 2afaC1 GLN 225 HG2 -0.01 -0.10 -0.09 -0.04 2.40 2.15 2afaC1 GLN 225 HG3 0.00 0.03 -0.05 -0.04 2.39 2.34 2afaC1 GLN 225 HE21 0.01 0.02 -0.13 -0.04 6.97 6.82 2afaC1 GLN 225 HE22 0.02 0.04 -0.07 -0.04 7.69 7.64 2afaC1 TRP 226 H -0.32 0.55 -0.17 -0.55 7.97 7.48 2afaC1 TRP 226 HA 0.08 0.03 0.26 -0.75 4.62 4.24 2afaC1 TRP 226 HB2 -0.04 0.12 -0.26 -0.04 3.23 3.01 2afaC1 TRP 226 HB3 -0.06 -0.02 0.15 -0.04 3.23 3.26 2afaC1 TRP 226 HD1 -0.07 -0.01 -0.22 -0.04 7.22 6.87 2afaC1 TRP 226 HE1 -0.10 -0.03 -0.15 -0.04 10.20 9.89 2afaC1 TRP 226 HE3 -1.06 -0.04 -0.10 -0.04 7.59 6.34 2afaC1 TRP 226 HZ2 -0.07 0.36 -0.00 -0.04 7.44 7.68 2afaC1 TRP 226 HZ3 -1.08 -0.03 -0.20 -0.04 7.13 5.77 2afaC1 TRP 226 HH2 -0.18 0.02 -0.10 -0.04 7.19 6.89 2afaC1 ASN 227 H 0.07 -0.12 -0.20 -0.55 8.53 7.73 2afaC1 ASN 227 HA 0.10 0.26 0.74 -0.75 4.76 5.11 2afaC1 ASN 227 HB2 0.01 -0.17 0.02 -0.04 2.88 2.70 2afaC1 ASN 227 HB3 -0.01 0.08 -0.02 -0.04 2.79 2.81 2afaC1 ASN 227 HD21 0.02 0.05 -0.06 -0.04 7.03 7.01 2afaC1 ASN 227 HD22 0.01 -0.15 -0.08 -0.04 7.74 7.49 2afaC1 PRO 228 HA -0.72 0.15 0.49 -0.51 4.44 3.86 2afaC1 PRO 228 HB2 -0.27 -0.05 0.13 -0.04 2.28 2.05 2afaC1 PRO 228 HB3 -0.47 0.04 0.06 -0.04 2.02 1.61 2afaC1 PRO 228 HG2 -0.16 0.06 0.09 -0.04 2.03 1.97 2afaC1 PRO 228 HG3 -0.15 0.09 0.04 -0.04 2.03 1.97 2afaC1 PRO 228 HD2 -0.08 0.06 0.22 -0.04 3.68 3.84 2afaC1 PRO 228 HD3 0.05 0.29 0.28 -0.04 3.65 4.23 2afaC1 ILE 229 H -0.29 0.77 0.28 -0.55 8.25 8.46 2afaC1 ILE 229 HA -0.01 0.14 0.81 -0.75 4.18 4.36 2afaC1 ILE 229 HB 0.10 0.03 0.06 -0.04 1.89 2.04 2afaC1 ILE 229 HG12 -0.07 0.07 -0.13 -0.04 1.49 1.32 2afaC1 ILE 229 HG13 0.06 -0.00 -0.22 -0.04 1.21 1.01 2afaC1 ILE 229 HG23 0.21 -0.04 -0.01 -0.04 0.93 1.05 2afaC1 ILE 229 HD13 -0.00 0.01 -0.21 -0.04 0.88 0.63 2afaC1 ARG 230 H -0.10 0.32 -0.23 -0.55 8.46 7.89 2afaC1 ARG 230 HA 0.21 0.07 0.36 -0.75 4.34 4.23 2afaC1 ARG 230 HB2 -0.07 -0.03 0.06 -0.04 1.90 1.82 2afaC1 ARG 230 HB3 -0.32 0.02 0.05 -0.04 1.80 1.51 2afaC1 ARG 230 HG2 -0.34 -0.01 -0.02 -0.04 1.67 1.27 2afaC1 ARG 230 HG3 -0.43 0.04 0.03 -0.04 1.67 1.27 2afaC1 ARG 230 HD2 -1.87 0.02 0.02 -0.04 3.22 1.35 2afaC1 ARG 230 HD3 -1.13 -0.05 0.02 -0.04 3.22 2.02 2afaC1 ASP 231 H 0.15 0.05 -0.33 -0.55 8.40 7.72 2afaC1 ASP 231 HA 0.37 0.16 0.50 -0.75 4.63 4.90 2afaC1 ASP 231 HB2 0.10 -0.02 0.06 -0.04 2.71 2.82 2afaC1 ASP 231 HB3 0.09 -0.01 -0.02 -0.04 2.70 2.71 2afaC1 TYR 232 H 0.38 0.59 -0.35 -0.55 8.29 8.35 2afaC1 TYR 232 HA 0.04 -0.10 0.40 -0.75 4.56 4.15 2afaC1 TYR 232 HB2 0.11 0.14 0.19 -0.04 3.06 3.46 2afaC1 TYR 232 HB3 -0.06 0.04 0.12 -0.04 2.98 3.04 2afaC1 TYR 232 HD2 -0.30 0.09 -0.11 -0.04 7.15 6.79 2afaC1 TYR 232 HE2 -0.10 0.04 0.00 -0.04 6.85 6.75 2afaC1 ASN 233 H -0.44 0.05 0.24 -0.55 8.53 7.84 2afaC1 ASN 233 HA -0.22 -0.14 0.42 -0.75 4.76 4.06 2afaC1 ASN 233 HB2 0.08 0.23 -0.32 -0.04 2.88 2.84 2afaC1 ASN 233 HB3 0.02 0.03 0.22 -0.04 2.79 3.02 2afaC1 ASN 233 HD21 0.05 -0.12 -0.00 -0.04 7.03 6.92 2afaC1 ASN 233 HD22 0.12 0.69 0.04 -0.04 7.74 8.55 2afaC1 LYS 234 H -0.04 0.46 -0.31 -0.55 8.42 7.98 2afaC1 LYS 234 HA -0.85 0.08 0.32 -0.75 4.32 3.12 2afaC1 LYS 234 HB2 -0.06 0.11 0.11 -0.04 1.87 1.99 2afaC1 LYS 234 HB3 -0.15 -0.08 0.02 -0.04 1.79 1.55 2afaC1 LYS 234 HG2 -0.36 0.01 0.04 -0.04 1.46 1.11 2afaC1 LYS 234 HG3 -0.99 0.00 0.06 -0.04 1.46 0.50 2afaC1 LYS 234 HD2 0.08 -0.03 0.03 -0.04 1.69 1.72 2afaC1 LYS 234 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.56 2afaC1 LYS 234 HE2 0.19 -0.01 0.00 -0.04 2.99 3.14 2afaC1 LYS 234 HE3 0.09 -0.03 -0.00 -0.04 2.99 3.01 2afaC1 ASP 235 H -0.16 -0.13 -0.41 -0.55 8.40 7.16 2afaC1 ASP 235 HA -0.13 0.10 0.56 -0.75 4.63 4.40 2afaC1 ASP 235 HB2 -0.12 -0.14 0.13 -0.04 2.71 2.54 2afaC1 ASP 235 HB3 -0.09 0.01 -0.00 -0.04 2.70 2.57 2afaC1 ASN 236 H -0.17 -0.12 0.02 -0.55 8.53 7.71 2afaC1 ASN 236 HA -0.23 -0.03 0.35 -0.75 4.76 4.09 2afaC1 ASN 236 HB2 -0.30 0.07 0.14 -0.04 2.88 2.75 2afaC1 ASN 236 HB3 -1.25 -0.01 0.07 -0.04 2.79 1.56 2afaC1 ASN 236 HD21 0.07 -0.04 0.04 -0.04 7.03 7.06 2afaC1 ASN 236 HD22 0.21 0.05 0.04 -0.04 7.74 8.00 2afaC1 PRO 237 HA -0.07 0.18 0.42 -0.51 4.44 4.45 2afaC1 PRO 237 HB2 0.20 -0.05 0.04 -0.04 2.28 2.43 2afaC1 PRO 237 HB3 0.05 0.00 0.17 -0.04 2.02 2.20 2afaC1 PRO 237 HG2 0.11 0.01 0.08 -0.04 2.03 2.19 2afaC1 PRO 237 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 2afaC1 PRO 237 HD2 -0.28 0.04 0.18 -0.04 3.68 3.58 2afaC1 PRO 237 HD3 -0.13 0.12 0.19 -0.04 3.65 3.79 2afaC1 ALA 238 H 0.06 0.11 0.08 -0.55 8.40 8.11 2afaC1 ALA 238 HA 0.10 0.18 0.30 -0.75 4.34 4.16 2afaC1 ALA 238 HB3 0.08 -0.01 0.10 -0.04 1.41 1.54 2afaC1 HIS 239 H 0.15 0.51 -1.05 -0.55 8.41 7.48 2afaC1 HIS 239 HA 0.10 -0.10 0.25 -0.75 4.63 4.13 2afaC1 HIS 239 HB2 0.10 0.15 -0.02 -0.04 3.26 3.45 2afaC1 HIS 239 HB3 0.15 -0.04 -0.09 -0.04 3.20 3.18 2afaC1 HIS 239 HD2 0.05 -0.12 -0.21 -0.04 6.97 6.65 2afaC1 HIS 239 HE1 0.03 -0.02 0.03 -0.04 7.75 7.74 2afaC1 ARG 240 H 0.17 0.06 0.18 -0.55 8.46 8.31 2afaC1 ARG 240 HA 0.26 0.12 0.40 -0.75 4.34 4.37 2afaC1 ARG 240 HB2 0.15 -0.07 0.13 -0.04 1.90 2.06 2afaC1 ARG 240 HB3 0.17 -0.02 0.02 -0.04 1.80 1.93 2afaC1 ARG 240 HG2 -0.01 0.07 0.07 -0.04 1.67 1.76 2afaC1 ARG 240 HG3 0.04 -0.01 0.09 -0.04 1.67 1.76 2afaC1 ARG 240 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 2afaC1 ARG 240 HD3 -0.23 -0.01 0.02 -0.04 3.22 2.95 2afaC1 PHE 241 H 0.33 0.02 -0.18 -0.55 8.34 7.95 2afaC1 PHE 241 HA 0.14 -0.01 0.38 -0.75 4.62 4.38 2afaC1 PHE 241 HB2 0.09 -0.02 0.06 -0.04 3.15 3.24 2afaC1 PHE 241 HB3 0.10 0.01 0.06 -0.04 3.06 3.19 2afaC1 PHE 241 HD2 0.08 -0.00 -0.03 -0.04 7.28 7.29 2afaC1 PHE 241 HE2 0.08 -0.02 -0.05 -0.04 7.38 7.35 2afaC1 PHE 241 HZ 0.06 -0.03 -0.06 -0.04 7.32 7.25 2afaC1 ARG 242 H 0.09 0.09 0.22 -0.55 8.46 8.31 2afaC1 ARG 242 HA 0.25 -0.03 0.29 -0.75 4.34 4.10 2afaC1 ARG 242 HB2 -0.28 0.19 -0.07 -0.04 1.90 1.69 2afaC1 ARG 242 HB3 -0.08 -0.01 0.12 -0.04 1.80 1.79 2afaC1 ARG 242 HG2 -0.18 -0.02 -0.00 -0.04 1.67 1.42 2afaC1 ARG 242 HG3 -1.32 -0.09 -0.19 -0.04 1.67 0.04 2afaC1 ARG 242 HD2 -0.62 0.02 -0.09 -0.04 3.22 2.50 2afaC1 ARG 242 HD3 -0.81 0.01 -0.04 -0.04 3.22 2.34 2afaC1 ALA 243 H 0.25 0.17 -0.15 -0.55 8.40 8.12 2afaC1 ALA 243 HA 0.21 0.16 0.20 -0.75 4.34 4.15 2afaC1 ALA 243 HB3 0.22 -0.04 -0.02 -0.04 1.41 1.54 2afaC1 TYR 244 H 0.23 0.12 0.08 -0.55 8.29 8.18 2afaC1 TYR 244 HA 0.15 0.16 0.43 -0.75 4.56 4.55 2afaC1 TYR 244 HB2 0.00 0.12 -0.21 -0.04 3.06 2.93 2afaC1 TYR 244 HB3 -0.01 -0.04 0.03 -0.04 2.98 2.92 2afaC1 TYR 244 HD2 0.02 0.10 -0.13 -0.04 7.15 7.10 2afaC1 TYR 244 HE2 0.06 -0.03 -0.01 -0.04 6.85 6.83 2afaC1 GLY 245 H -0.49 0.14 0.21 -0.55 8.43 7.75 2afaC1 GLY 245 HA2 -1.79 -0.09 0.39 -0.51 4.01 2.00 2afaC1 GLY 245 HA3 -1.03 0.16 0.62 -0.51 4.01 3.24 2afaC1 GLY 246 H -0.58 0.79 0.36 -0.55 8.43 8.45 2afaC1 GLY 246 HA2 0.09 0.16 0.96 -0.51 4.01 4.71 2afaC1 GLY 246 HA3 0.30 0.01 0.23 -0.51 4.01 4.04 2afaC1 THR 247 H 0.20 0.17 0.09 -0.55 8.28 8.20 2afaC1 THR 247 HA -0.48 0.38 1.04 -0.75 4.39 4.59 2afaC1 THR 247 HB -0.39 0.07 0.04 -0.04 4.32 4.01 2afaC1 THR 247 HG23 0.19 -0.01 0.09 -0.04 1.22 1.46 2afaC1 PRO 248 HA -2.58 -0.01 0.39 -0.51 4.44 1.73 2afaC1 PRO 248 HB2 -0.71 0.09 0.03 -0.04 2.28 1.66 2afaC1 PRO 248 HB3 -0.87 0.05 0.06 -0.04 2.02 1.21 2afaC1 PRO 248 HG2 -0.63 0.13 -0.13 -0.04 2.03 1.35 2afaC1 PRO 248 HG3 -1.80 0.02 -0.08 -0.04 2.03 0.12 2afaC1 PRO 248 HD2 -0.65 0.40 0.08 -0.04 3.68 3.47 2afaC1 PRO 248 HD3 -0.67 0.35 -0.00 -0.04 3.65 3.28 2afaC1 GLY 249 H -0.72 0.27 -0.16 -0.55 8.43 7.28 2afaC1 GLY 249 HA2 -0.52 0.10 0.38 -0.51 4.01 3.46 2afaC1 GLY 249 HA3 -0.79 0.01 0.29 -0.51 4.01 3.01 2afaC1 HIS 250 H -0.05 0.37 -0.21 -0.55 8.41 7.98 2afaC1 HIS 250 HA 0.32 0.03 0.40 -0.75 4.63 4.62 2afaC1 HIS 250 HB2 0.36 0.21 0.13 -0.04 3.26 3.92 2afaC1 HIS 250 HB3 0.49 -0.01 -0.05 -0.04 3.20 3.59 2afaC1 HIS 250 HD2 0.09 0.02 -0.04 -0.04 6.97 6.99 2afaC1 HIS 250 HE1 0.12 -0.04 0.01 -0.04 7.75 7.79 2afaC1 TRP 251 H 0.25 0.24 -0.19 -0.55 7.97 7.72 2afaC1 TRP 251 HA 0.29 -0.01 0.32 -0.75 4.62 4.47 2afaC1 TRP 251 HB2 0.03 0.12 0.13 -0.04 3.23 3.48 2afaC1 TRP 251 HB3 0.11 0.07 0.05 -0.04 3.23 3.41 2afaC1 TRP 251 HD1 0.19 -0.08 -0.08 -0.04 7.22 7.20 2afaC1 TRP 251 HE1 0.04 -0.03 -0.14 -0.04 10.20 10.03 2afaC1 TRP 251 HE3 0.03 0.06 -0.14 -0.04 7.59 7.49 2afaC1 TRP 251 HZ2 -0.06 -0.05 -0.17 -0.04 7.44 7.13 2afaC1 TRP 251 HZ3 0.03 0.15 -0.20 -0.04 7.13 7.07 2afaC1 TRP 251 HH2 0.00 0.04 -0.12 -0.04 7.19 7.07 2afaC1 ILE 252 H 0.12 0.48 -0.10 -0.55 8.25 8.20 2afaC1 ILE 252 HA 0.19 0.05 0.31 -0.75 4.18 3.97 2afaC1 ILE 252 HB -0.18 0.03 0.04 -0.04 1.89 1.74 2afaC1 ILE 252 HG12 0.05 0.02 -0.11 -0.04 1.49 1.42 2afaC1 ILE 252 HG13 0.17 -0.03 0.02 -0.04 1.21 1.33 2afaC1 ILE 252 HG23 -0.19 0.05 -0.13 -0.04 0.93 0.62 2afaC1 ILE 252 HD13 -0.35 0.00 0.01 -0.04 0.88 0.50 2afaC1 GLU 253 H 0.21 0.37 -0.37 -0.55 8.60 8.27 2afaC1 GLU 253 HA 0.09 0.03 0.34 -0.75 4.29 4.01 2afaC1 GLU 253 HB2 0.25 0.13 0.12 -0.04 2.09 2.55 2afaC1 GLU 253 HB3 0.07 0.08 0.09 -0.04 1.99 2.19 2afaC1 GLU 253 HG2 -0.06 -0.04 -0.06 -0.04 2.34 2.14 2afaC1 GLU 253 HG3 0.09 0.00 0.03 -0.04 2.34 2.42 2afaC1 TRP 254 H 0.43 0.58 -0.12 -0.55 7.97 8.32 2afaC1 TRP 254 HA 0.05 -0.06 0.30 -0.75 4.62 4.16 2afaC1 TRP 254 HB2 0.15 0.20 0.12 -0.04 3.23 3.66 2afaC1 TRP 254 HB3 0.10 -0.05 -0.10 -0.04 3.23 3.14 2afaC1 TRP 254 HD1 0.20 0.20 -0.21 -0.04 7.22 7.37 2afaC1 TRP 254 HE1 0.01 -0.09 -0.15 -0.04 10.20 9.93 2afaC1 TRP 254 HE3 0.05 0.00 -0.04 -0.04 7.59 7.57 2afaC1 TRP 254 HZ2 -0.05 0.20 0.06 -0.04 7.44 7.61 2afaC1 TRP 254 HZ3 -0.00 -0.04 -0.09 -0.04 7.13 6.96 2afaC1 TRP 254 HH2 -0.07 0.00 -0.02 -0.04 7.19 7.06 2afaC1 GLY 255 H 0.30 0.34 -0.45 -0.55 8.43 8.08 2afaC1 GLY 255 HA2 0.17 -0.03 0.35 -0.51 4.01 3.99 2afaC1 GLY 255 HA3 0.16 0.05 0.30 -0.51 4.01 4.01 2afaC1 ARG 256 H 0.08 0.36 -0.13 -0.55 8.46 8.23 2afaC1 ARG 256 HA -0.09 0.00 0.41 -0.75 4.34 3.90 2afaC1 ARG 256 HB2 0.02 -0.03 0.04 -0.04 1.90 1.89 2afaC1 ARG 256 HB3 0.01 0.05 0.10 -0.04 1.80 1.92 2afaC1 ARG 256 HG2 -0.12 -0.05 -0.28 -0.04 1.67 1.18 2afaC1 ARG 256 HG3 -0.23 -0.03 -0.04 -0.04 1.67 1.32 2afaC1 ARG 256 HD2 0.13 -0.00 -0.09 -0.04 3.22 3.21 2afaC1 ARG 256 HD3 0.08 0.03 -0.40 -0.04 3.22 2.88 2afaC1 LEU 257 H 0.03 0.51 -0.15 -0.55 8.37 8.21 2afaC1 LEU 257 HA 0.14 -0.04 0.18 -0.75 4.35 3.88 2afaC1 LEU 257 HB2 -0.03 0.19 0.10 -0.04 1.64 1.86 2afaC1 LEU 257 HB3 -0.06 -0.11 0.03 -0.04 1.64 1.46 2afaC1 LEU 257 HG -0.10 0.17 -0.01 -0.04 1.64 1.65 2afaC1 LEU 257 HD13 -0.48 -0.04 -0.10 -0.04 0.93 0.26 2afaC1 LEU 257 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.73 2afaC1 LEU 259 HA -0.12 -0.15 0.27 -0.75 4.35 3.59 2afaC1 LEU 259 HB2 -0.25 0.12 0.09 -0.04 1.64 1.56 2afaC1 LEU 259 HB3 -0.25 -0.05 0.00 -0.04 1.64 1.30 2afaC1 LEU 259 HG -0.12 0.37 0.11 -0.04 1.64 1.96 2afaC1 LEU 259 HD13 -0.25 -0.01 -0.20 -0.04 0.93 0.43 2afaC1 LEU 259 HD23 -0.22 -0.05 -0.02 -0.04 0.89 0.56 2afaC1 HIS 260 H -0.06 0.61 -1.17 -0.55 8.41 7.24 2afaC1 HIS 260 HA 0.00 0.10 0.45 -0.75 4.63 4.44 2afaC1 HIS 260 HB2 -0.01 0.16 0.13 -0.04 3.26 3.50 2afaC1 HIS 260 HB3 0.01 -0.10 0.01 -0.04 3.20 3.08 2afaC1 HIS 260 HD2 -0.04 -0.07 -0.21 -0.04 6.97 6.61 2afaC1 HIS 260 HE1 0.07 0.07 -0.06 -0.04 7.75 7.79 2afaC1 LEU 261 H 0.06 0.53 0.40 -0.55 8.37 8.81 2afaC1 LEU 261 HA -0.02 0.02 0.44 -0.75 4.35 4.04 2afaC1 LEU 261 HB2 0.01 0.23 0.09 -0.04 1.64 1.93 2afaC1 LEU 261 HB3 -0.07 -0.03 -0.08 -0.04 1.64 1.42 2afaC1 LEU 261 HG -0.04 -0.01 0.05 -0.04 1.64 1.60 2afaC1 LEU 261 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.72 2afaC1 LEU 261 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.69 2afaC1 HIS 262 H 0.04 0.17 -0.36 -0.55 8.41 7.71 2afaC1 HIS 262 HA -0.15 -0.02 0.35 -0.75 4.63 4.05 2afaC1 HIS 262 HB2 -0.16 -0.08 0.04 -0.04 3.26 3.02 2afaC1 HIS 262 HB3 -0.12 0.28 0.14 -0.04 3.20 3.46 2afaC1 HIS 262 HD2 -0.17 -0.09 -0.03 -0.04 6.97 6.63 2afaC1 HIS 262 HE1 -0.10 0.02 -0.03 -0.04 7.75 7.60 2afaC1 ALA 263 H 0.09 0.63 -0.19 -0.55 8.40 8.39 2afaC1 ALA 263 HA 0.06 -0.01 0.34 -0.75 4.34 3.98 2afaC1 ALA 263 HB3 0.06 0.05 -0.07 -0.04 1.41 1.42 2afaC1 ALA 264 H 0.03 0.59 -0.20 -0.55 8.40 8.27 2afaC1 ALA 264 HA 0.08 -0.01 0.38 -0.75 4.34 4.04 2afaC1 ALA 264 HB3 -0.02 0.02 0.10 -0.04 1.41 1.48 2afaC1 LEU 265 H -0.11 0.50 -0.16 -0.55 8.37 8.06 2afaC1 LEU 265 HA -0.08 -0.04 0.37 -0.75 4.35 3.84 2afaC1 LEU 265 HB2 -0.21 0.15 0.16 -0.04 1.64 1.69 2afaC1 LEU 265 HB3 -0.14 0.01 -0.07 -0.04 1.64 1.40 2afaC1 LEU 265 HG -0.15 0.16 0.07 -0.04 1.64 1.68 2afaC1 LEU 265 HD13 -0.18 -0.03 -0.02 -0.04 0.93 0.65 2afaC1 LEU 265 HD23 -0.11 -0.03 -0.05 -0.04 0.89 0.66 2afaC1 GLU 266 H -0.17 0.50 -0.11 -0.55 8.60 8.28 2afaC1 GLU 266 HA -0.16 0.07 0.37 -0.75 4.29 3.82 2afaC1 GLU 266 HB2 -0.14 0.11 0.17 -0.04 2.09 2.20 2afaC1 GLU 266 HB3 -0.11 -0.01 -0.05 -0.04 1.99 1.78 2afaC1 GLU 266 HG2 -0.12 -0.06 0.01 -0.04 2.34 2.13 2afaC1 GLU 266 HG3 -0.24 0.01 0.05 -0.04 2.34 2.12 2afaC1 ALA 267 H -0.09 0.59 -0.23 -0.55 8.40 8.13 2afaC1 ALA 267 HA -0.23 -0.01 0.39 -0.75 4.34 3.73 2afaC1 ALA 267 HB3 -0.02 0.04 0.08 -0.04 1.41 1.48 2afaC1 ARG 268 H -0.06 0.39 -0.29 -0.55 8.46 7.95 2afaC1 ARG 268 HA 0.09 0.12 0.71 -0.75 4.34 4.51 2afaC1 ARG 268 HB2 0.07 -0.07 0.15 -0.04 1.90 2.01 2afaC1 ARG 268 HB3 0.05 -0.00 0.04 -0.04 1.80 1.85 2afaC1 ARG 268 HG2 0.00 0.21 0.09 -0.04 1.67 1.93 2afaC1 ARG 268 HG3 0.04 -0.05 -0.02 -0.04 1.67 1.59 2afaC1 ARG 268 HD2 0.07 -0.05 -0.00 -0.04 3.22 3.20 2afaC1 ARG 268 HD3 0.11 0.01 -0.05 -0.04 3.22 3.25 2afaC1 PHE 269 H -0.41 0.44 -0.71 -0.55 8.34 7.11 2afaC1 PHE 269 HA -0.03 0.09 0.27 -0.75 4.62 4.20 2afaC1 PHE 269 HB2 -0.02 0.10 -0.03 -0.04 3.15 3.16 2afaC1 PHE 269 HB3 -0.02 -0.10 0.18 -0.04 3.06 3.08 2afaC1 PHE 269 HD2 -0.02 -0.05 -0.17 -0.04 7.28 7.00 2afaC1 PHE 269 HE2 -0.01 -0.04 0.02 -0.04 7.38 7.31 2afaC1 PHE 269 HZ -0.00 -0.04 0.02 -0.04 7.32 7.25 2afaC1 GLU 270 H -0.03 0.55 -0.20 -0.55 8.60 8.36 2afaC1 GLU 270 HA 0.01 0.07 0.85 -0.75 4.29 4.46 2afaC1 GLU 270 HB2 0.01 0.06 -0.12 -0.04 2.09 1.99 2afaC1 GLU 270 HB3 -0.05 0.04 -0.00 -0.04 1.99 1.94 2afaC1 GLU 270 HG2 -0.05 0.04 -0.30 -0.04 2.34 1.98 2afaC1 GLU 270 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.22 2afaC1 THR 271 H -0.03 0.11 0.05 -0.55 8.28 7.86 2afaC1 THR 271 HA -0.09 0.10 0.39 -0.75 4.39 4.03 2afaC1 THR 271 HB -0.03 -0.07 0.13 -0.04 4.32 4.31 2afaC1 THR 271 HG23 -0.05 0.01 -0.14 -0.04 1.22 1.00 2afaC1 PRO 272 HA -0.20 0.09 0.43 -0.51 4.44 4.25 2afaC1 PRO 272 HB2 -0.43 -0.03 0.02 -0.04 2.28 1.81 2afaC1 PRO 272 HB3 -0.40 0.09 0.14 -0.04 2.02 1.80 2afaC1 PRO 272 HG2 -0.46 -0.05 0.01 -0.04 2.03 1.48 2afaC1 PRO 272 HG3 -1.22 0.07 0.06 -0.04 2.03 0.90 2afaC1 PRO 272 HD2 -0.20 -0.01 0.18 -0.04 3.68 3.62 2afaC1 PRO 272 HD3 -0.27 0.32 0.24 -0.04 3.65 3.90 2afaC1 PRO 273 HA -0.09 0.04 0.45 -0.51 4.44 4.33 2afaC1 PRO 273 HB2 -1.02 -0.09 0.09 -0.04 2.28 1.22 2afaC1 PRO 273 HB3 -0.14 0.02 0.10 -0.04 2.02 1.97 2afaC1 PRO 273 HG2 -0.17 0.05 0.07 -0.04 2.03 1.93 2afaC1 PRO 273 HG3 -0.06 0.09 0.08 -0.04 2.03 2.10 2afaC1 PRO 273 HD2 -0.33 0.08 0.16 -0.04 3.68 3.55 2afaC1 PRO 273 HD3 -0.18 0.21 0.18 -0.04 3.65 3.83 2afaC1 ALA 274 H -0.01 0.16 0.20 -0.55 8.40 8.21 2afaC1 ALA 274 HA -0.02 0.17 0.42 -0.75 4.34 4.15 2afaC1 ALA 274 HB3 0.05 0.02 0.12 -0.04 1.41 1.57 2afaC1 TRP 275 H -0.05 0.08 -0.35 -0.55 7.97 7.11 2afaC1 TRP 275 HA 0.06 0.08 0.49 -0.75 4.62 4.49 2afaC1 TRP 275 HB2 0.05 0.04 0.06 -0.04 3.23 3.33 2afaC1 TRP 275 HB3 -0.09 0.03 0.04 -0.04 3.23 3.17 2afaC1 TRP 275 HD1 -0.21 -0.04 0.01 -0.04 7.22 6.94 2afaC1 TRP 275 HE1 -0.17 0.03 -0.01 -0.04 10.20 10.02 2afaC1 TRP 275 HE3 0.06 -0.03 -0.32 -0.04 7.59 7.25 2afaC1 TRP 275 HZ2 -0.07 0.03 -0.03 -0.04 7.44 7.32 2afaC1 TRP 275 HZ3 0.05 0.03 -0.25 -0.04 7.13 6.92 2afaC1 TRP 275 HH2 0.00 0.09 -0.10 -0.04 7.19 7.14 2afaC1 LEU 276 H -0.63 0.37 -0.28 -0.55 8.37 7.29 2afaC1 LEU 276 HA -0.26 0.08 0.37 -0.75 4.35 3.78 2afaC1 LEU 276 HB2 -0.24 0.10 0.07 -0.04 1.64 1.53 2afaC1 LEU 276 HB3 -0.18 0.07 -0.05 -0.04 1.64 1.43 2afaC1 LEU 276 HG -1.34 -0.08 -0.02 -0.04 1.64 0.16 2afaC1 LEU 276 HD13 -0.33 -0.00 -0.11 -0.04 0.93 0.46 2afaC1 LEU 276 HD23 -0.50 0.01 -0.09 -0.04 0.89 0.26 2afaC1 LEU 277 H -0.06 0.20 -0.18 -0.55 8.37 7.78 2afaC1 LEU 277 HA -0.11 0.14 0.45 -0.75 4.35 4.07 2afaC1 LEU 277 HB2 -0.22 0.04 0.07 -0.04 1.64 1.49 2afaC1 LEU 277 HB3 -0.05 0.07 0.11 -0.04 1.64 1.73 2afaC1 LEU 277 HG -0.07 -0.05 -0.21 -0.04 1.64 1.27 2afaC1 LEU 277 HD13 -0.22 -0.00 0.03 -0.04 0.93 0.69 2afaC1 LEU 277 HD23 -0.11 0.02 -0.01 -0.04 0.89 0.74 2afaC1 GLU 278 H 0.07 0.34 -0.09 -0.55 8.60 8.38 2afaC1 GLU 278 HA 0.05 0.04 0.42 -0.75 4.29 4.05 2afaC1 GLU 278 HB2 0.25 -0.03 0.15 -0.04 2.09 2.42 2afaC1 GLU 278 HB3 0.16 -0.00 0.00 -0.04 1.99 2.11 2afaC1 GLU 278 HG2 0.08 -0.02 0.03 -0.04 2.34 2.39 2afaC1 GLU 278 HG3 0.10 0.39 0.10 -0.04 2.34 2.90 2afaC1 ASP 279 H 0.26 0.69 -0.10 -0.55 8.40 8.70 2afaC1 ASP 279 HA 0.15 -0.00 0.37 -0.75 4.63 4.39 2afaC1 ASP 279 HB2 0.39 0.17 0.02 -0.04 2.71 3.24 2afaC1 ASP 279 HB3 0.40 -0.06 -0.06 -0.04 2.70 2.95 2afaC1 ALA 280 H 0.05 0.27 -0.56 -0.55 8.40 7.61 2afaC1 ALA 280 HA 0.08 0.03 0.49 -0.75 4.34 4.18 2afaC1 ALA 280 HB3 -0.05 0.08 0.14 -0.04 1.41 1.54 2afaC1 LYS 281 H -0.03 0.59 -0.01 -0.55 8.42 8.41 2afaC1 LYS 281 HA 0.06 -0.01 0.40 -0.75 4.32 4.01 2afaC1 LYS 281 HB2 -0.01 0.15 0.18 -0.04 1.87 2.15 2afaC1 LYS 281 HB3 0.07 -0.08 0.03 -0.04 1.79 1.77 2afaC1 LYS 281 HG2 0.01 -0.07 0.05 -0.04 1.46 1.42 2afaC1 LYS 281 HG3 -0.05 0.22 0.12 -0.04 1.46 1.71 2afaC1 LYS 281 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2afaC1 LYS 281 HD3 0.06 -0.06 0.01 -0.04 1.68 1.64 2afaC1 LYS 281 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2afaC1 LYS 281 HE3 -0.04 0.03 -0.07 -0.04 2.99 2.87 2afaC1 GLY 282 H -0.22 0.53 -0.22 -0.55 8.43 7.98 2afaC1 GLY 282 HA2 -0.36 -0.02 0.33 -0.51 4.01 3.45 2afaC1 GLY 282 HA3 -1.47 0.06 0.24 -0.51 4.01 2.33 2afaC1 LEU 283 H -0.17 0.63 -0.19 -0.55 8.37 8.09 2afaC1 LEU 283 HA 0.13 0.09 0.39 -0.75 4.35 4.21 2afaC1 LEU 283 HB2 0.16 0.10 0.12 -0.04 1.64 1.99 2afaC1 LEU 283 HB3 0.27 -0.03 -0.13 -0.04 1.64 1.71 2afaC1 LEU 283 HG 0.18 0.12 0.04 -0.04 1.64 1.94 2afaC1 LEU 283 HD13 0.24 0.00 -0.11 -0.04 0.93 1.02 2afaC1 LEU 283 HD23 0.12 -0.02 -0.05 -0.04 0.89 0.90 2afaC1 PHE 284 H 0.23 0.50 -0.29 -0.55 8.34 8.23 2afaC1 PHE 284 HA 0.09 -0.01 0.38 -0.75 4.62 4.32 2afaC1 PHE 284 HB2 0.07 0.10 0.09 -0.04 3.15 3.38 2afaC1 PHE 284 HB3 0.14 0.10 0.19 -0.04 3.06 3.45 2afaC1 PHE 284 HD2 0.17 0.02 -0.12 -0.04 7.28 7.31 2afaC1 PHE 284 HE2 0.17 0.02 -0.06 -0.04 7.38 7.47 2afaC1 PHE 284 HZ 0.14 -0.03 -0.01 -0.04 7.32 7.39 2afaC1 HIS 285 H 0.35 0.68 -0.00 -0.55 8.41 8.90 2afaC1 HIS 285 HA 0.08 -0.04 0.40 -0.75 4.63 4.32 2afaC1 HIS 285 HB2 0.16 -0.04 0.10 -0.04 3.26 3.44 2afaC1 HIS 285 HB3 0.07 0.16 0.16 -0.04 3.20 3.55 2afaC1 HIS 285 HD2 0.12 -0.04 -0.00 -0.04 6.97 7.00 2afaC1 HIS 285 HE1 0.09 0.01 -0.06 -0.04 7.75 7.75 2afaC1 ALA 286 H 0.22 0.65 -0.13 -0.55 8.40 8.59 2afaC1 ALA 286 HA 0.17 -0.02 0.36 -0.75 4.34 4.09 2afaC1 ALA 286 HB3 0.29 0.03 0.07 -0.04 1.41 1.75 2afaC1 THR 287 H 0.14 0.48 -0.39 -0.55 8.28 7.97 2afaC1 THR 287 HA 0.02 -0.02 0.42 -0.75 4.39 4.05 2afaC1 THR 287 HB -0.21 0.15 0.14 -0.04 4.32 4.36 2afaC1 THR 287 HG23 -0.46 -0.06 -0.14 -0.04 1.22 0.51 2afaC1 ILE 288 H -0.17 0.46 -0.07 -0.55 8.25 7.91 2afaC1 ILE 288 HA 0.12 -0.04 0.51 -0.75 4.18 4.02 2afaC1 ILE 288 HB -0.31 0.10 0.17 -0.04 1.89 1.81 2afaC1 ILE 288 HG12 -0.58 -0.05 0.01 -0.04 1.49 0.82 2afaC1 ILE 288 HG13 -0.63 0.10 0.04 -0.04 1.21 0.68 2afaC1 ILE 288 HG23 -0.19 -0.01 -0.09 -0.04 0.93 0.59 2afaC1 ILE 288 HD13 -1.66 -0.02 -0.04 -0.04 0.88 -0.87 2afaC1 ARG 289 H -0.15 0.70 -0.01 -0.55 8.46 8.44 2afaC1 ARG 289 HA -0.03 -0.03 0.33 -0.75 4.34 3.85 2afaC1 ARG 289 HB2 -0.38 -0.02 0.06 -0.04 1.90 1.52 2afaC1 ARG 289 HB3 -0.00 0.09 0.18 -0.04 1.80 2.03 2afaC1 ARG 289 HG2 0.06 0.06 -0.25 -0.04 1.67 1.50 2afaC1 ARG 289 HG3 0.02 -0.08 -0.01 -0.04 1.67 1.56 2afaC1 ARG 289 HD2 0.13 -0.05 -0.04 -0.04 3.22 3.22 2afaC1 ARG 289 HD3 0.18 -0.05 -0.04 -0.04 3.22 3.27 2afaC1 ASP 290 H 0.10 0.48 -0.06 -0.55 8.40 8.38 2afaC1 ASP 290 HA 0.04 0.18 0.79 -0.75 4.63 4.89 2afaC1 ASP 290 HB2 0.08 -0.04 -0.00 -0.04 2.71 2.71 2afaC1 ASP 290 HB3 0.07 0.08 0.12 -0.04 2.70 2.94 2afaC1 ALA 291 H 0.03 0.38 -0.16 -0.55 8.40 8.10 2afaC1 ALA 291 HA -0.06 0.22 1.16 -0.75 4.34 4.91 2afaC1 ALA 291 HB3 -0.07 0.02 0.07 -0.04 1.41 1.39 2afaC1 TRP 292 H 0.15 0.48 0.14 -0.55 7.97 8.20 2afaC1 TRP 292 HA -0.57 0.12 0.80 -0.75 4.62 4.22 2afaC1 TRP 292 HB2 -0.50 -0.09 0.07 -0.04 3.23 2.67 2afaC1 TRP 292 HB3 -0.16 0.12 0.20 -0.04 3.23 3.36 2afaC1 TRP 292 HD1 0.20 0.03 -0.13 -0.04 7.22 7.27 2afaC1 TRP 292 HE1 0.18 -0.03 -0.08 -0.04 10.20 10.24 2afaC1 TRP 292 HE3 -2.60 0.05 -0.20 -0.04 7.59 4.80 2afaC1 TRP 292 HZ2 0.13 0.03 -0.01 -0.04 7.44 7.54 2afaC1 TRP 292 HZ3 -0.78 -0.01 -0.04 -0.04 7.13 6.26 2afaC1 TRP 292 HH2 -0.13 0.05 -0.01 -0.04 7.19 7.06 2afaC1 ALA 293 H -1.14 0.70 0.34 -0.55 8.40 7.76 2afaC1 ALA 293 HA -0.57 0.28 0.43 -0.75 4.34 3.73 2afaC1 ALA 293 HB3 -0.69 -0.08 -0.04 -0.04 1.41 0.56 2afaC1 PRO 294 HA -0.07 0.17 0.71 -0.51 4.44 4.74 2afaC1 PRO 294 HB2 -0.05 -0.05 0.09 -0.04 2.28 2.23 2afaC1 PRO 294 HB3 -0.06 0.19 -0.13 -0.04 2.02 1.99 2afaC1 PRO 294 HG2 -0.11 -0.08 -0.06 -0.04 2.03 1.74 2afaC1 PRO 294 HG3 -0.10 0.15 0.02 -0.04 2.03 2.05 2afaC1 PRO 294 HD2 -0.25 0.04 0.08 -0.04 3.68 3.51 2afaC1 PRO 294 HD3 -0.24 0.21 -0.56 -0.04 3.65 3.02 2afaC1 ASP 295 H -0.16 0.16 -0.17 -0.55 8.40 7.69 2afaC1 ASP 295 HA -0.06 0.25 0.98 -0.75 4.63 5.05 2afaC1 ASP 295 HB2 -0.07 -0.04 0.19 -0.04 2.71 2.75 2afaC1 ASP 295 HB3 -0.07 0.04 -0.04 -0.04 2.70 2.58 2afaC1 GLY 296 H -0.08 0.25 -0.23 -0.55 8.43 7.82 2afaC1 GLY 296 HA2 -0.05 0.00 0.27 -0.51 4.01 3.72 2afaC1 GLY 296 HA3 -0.06 0.07 0.46 -0.51 4.01 3.98 2afaC1 ALA 297 H -0.16 0.10 -0.37 -0.55 8.40 7.43 2afaC1 ALA 297 HA -0.10 0.08 0.72 -0.75 4.34 4.28 2afaC1 ALA 297 HB3 -0.13 0.03 -0.04 -0.04 1.41 1.23 2afaC1 ASP 298 H -0.11 0.08 0.10 -0.55 8.40 7.93 2afaC1 ASP 298 HA -0.65 0.07 0.48 -0.75 4.63 3.78 2afaC1 ASP 298 HB2 0.14 0.01 0.08 -0.04 2.71 2.89 2afaC1 ASP 298 HB3 0.17 -0.01 0.04 -0.04 2.70 2.86 2afaC1 GLY 299 H -2.35 0.05 0.16 -0.55 8.43 5.75 2afaC1 GLY 299 HA2 -0.87 -0.03 0.33 -0.51 4.01 2.93 2afaC1 GLY 299 HA3 -0.40 0.26 0.79 -0.51 4.01 4.14 2afaC1 PHE 300 H -0.14 0.11 0.14 -0.55 8.34 7.90 2afaC1 PHE 300 HA -0.20 0.43 0.92 -0.75 4.62 5.02 2afaC1 PHE 300 HB2 -0.27 -0.11 0.10 -0.04 3.15 2.83 2afaC1 PHE 300 HB3 -0.30 0.13 -0.07 -0.04 3.06 2.77 2afaC1 PHE 300 HD2 -0.26 0.01 -0.16 -0.04 7.28 6.83 2afaC1 PHE 300 HE2 -1.06 0.04 -0.16 -0.04 7.38 6.16 2afaC1 PHE 300 HZ -0.76 -0.00 -0.08 -0.04 7.32 6.44 2afaC1 VAL 301 H -0.08 0.45 0.29 -0.55 8.24 8.34 2afaC1 VAL 301 HA -0.08 0.14 0.43 -0.75 4.13 3.86 2afaC1 VAL 301 HB -0.08 0.04 0.15 -0.04 2.12 2.19 2afaC1 VAL 301 HG13 -0.12 0.02 0.06 -0.04 0.97 0.89 2afaC1 VAL 301 HG23 -0.12 0.04 0.05 -0.04 0.95 0.87 2afaC1 TYR 302 H 0.03 0.27 0.24 -0.55 8.29 8.28 2afaC1 TYR 302 HA -0.29 0.04 0.65 -0.75 4.56 4.21 2afaC1 TYR 302 HB2 -0.13 0.11 0.15 -0.04 3.06 3.15 2afaC1 TYR 302 HB3 -0.09 -0.09 0.21 -0.04 2.98 2.97 2afaC1 TYR 302 HD2 -0.18 0.01 -0.01 -0.04 7.15 6.92 2afaC1 TYR 302 HE2 0.11 -0.00 0.00 -0.04 6.85 6.93 2afaC1 SER 303 H 0.00 0.25 0.32 -0.55 8.46 8.49 2afaC1 SER 303 HA -0.31 0.30 1.13 -0.75 4.49 4.86 2afaC1 SER 303 HB2 -0.09 0.23 0.02 -0.04 3.95 4.06 2afaC1 SER 303 HB3 0.00 -0.01 -0.06 -0.04 3.93 3.82 2afaC1 VAL 304 H -0.22 0.82 0.40 -0.55 8.24 8.69 2afaC1 VAL 304 HA -0.10 0.15 0.67 -0.75 4.13 4.10 2afaC1 VAL 304 HB -0.20 -0.00 -0.37 -0.04 2.12 1.50 2afaC1 VAL 304 HG13 0.05 0.06 -0.17 -0.04 0.97 0.87 2afaC1 VAL 304 HG23 -0.03 -0.05 -0.55 -0.04 0.95 0.28 2afaC1 ASP 306 H -0.09 0.53 0.18 -0.55 8.40 8.47 2afaC1 ASP 306 HA -0.66 0.17 0.88 -0.75 4.63 4.27 2afaC1 ASP 306 HB2 -0.08 -0.08 0.19 -0.04 2.71 2.70 2afaC1 ASP 306 HB3 -0.03 0.12 0.05 -0.04 2.70 2.80 2afaC1 TRP 307 H -0.36 0.18 0.16 -0.55 7.97 7.40 2afaC1 TRP 307 HA 0.01 0.18 0.35 -0.75 4.62 4.40 2afaC1 TRP 307 HB2 0.02 -0.02 0.07 -0.04 3.23 3.26 2afaC1 TRP 307 HB3 -0.01 0.07 0.13 -0.04 3.23 3.38 2afaC1 TRP 307 HD1 0.08 -0.01 0.03 -0.04 7.22 7.27 2afaC1 TRP 307 HE1 0.04 0.34 0.12 -0.04 10.20 10.66 2afaC1 TRP 307 HE3 -0.05 0.08 -0.08 -0.04 7.59 7.50 2afaC1 TRP 307 HZ2 -0.04 0.01 0.10 -0.04 7.44 7.48 2afaC1 TRP 307 HZ3 -0.11 0.09 -0.40 -0.04 7.13 6.67 2afaC1 TRP 307 HH2 -0.09 -0.07 -0.06 -0.04 7.19 6.94 2afaC1 ASP 308 H 0.11 -0.07 -0.57 -0.55 8.40 7.33 2afaC1 ASP 308 HA 0.13 0.22 0.75 -0.75 4.63 4.97 2afaC1 ASP 308 HB2 0.08 -0.08 -0.00 -0.04 2.71 2.66 2afaC1 ASP 308 HB3 0.07 0.06 0.08 -0.04 2.70 2.87 2afaC1 GLY 309 H 0.09 0.46 -0.12 -0.55 8.43 8.31 2afaC1 GLY 309 HA2 0.14 0.06 0.24 -0.51 4.01 3.94 2afaC1 GLY 309 HA3 0.11 0.17 0.60 -0.51 4.01 4.38 2afaC1 LYS 310 H 0.03 -0.16 -0.10 -0.55 8.42 7.64 2afaC1 LYS 310 HA 0.01 0.28 0.67 -0.75 4.32 4.52 2afaC1 LYS 310 HB2 0.02 0.02 -0.01 -0.04 1.87 1.87 2afaC1 LYS 310 HB3 0.02 -0.19 0.08 -0.04 1.79 1.66 2afaC1 LYS 310 HG2 0.00 0.23 -0.20 -0.04 1.46 1.45 2afaC1 LYS 310 HG3 0.00 0.06 0.04 -0.04 1.46 1.52 2afaC1 LYS 310 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2afaC1 LYS 310 HD3 0.02 -0.09 -0.02 -0.04 1.68 1.55 2afaC1 LYS 310 HE2 0.01 0.07 -0.00 -0.04 2.99 3.02 2afaC1 LYS 310 HE3 0.00 0.02 0.00 -0.04 2.99 2.98 2afaC1 PRO 311 HA -0.06 0.18 0.54 -0.51 4.44 4.59 2afaC1 PRO 311 HB2 -0.04 -0.05 -0.03 -0.04 2.28 2.12 2afaC1 PRO 311 HB3 -0.06 0.02 0.01 -0.04 2.02 1.94 2afaC1 PRO 311 HG2 -0.06 -0.01 0.03 -0.04 2.03 1.96 2afaC1 PRO 311 HG3 -0.06 0.23 0.12 -0.04 2.03 2.28 2afaC1 PRO 311 HD2 -0.02 0.02 0.20 -0.04 3.68 3.83 2afaC1 PRO 311 HD3 -0.02 0.28 0.33 -0.04 3.65 4.20 2afaC1 ILE 312 H -0.04 0.56 0.10 -0.55 8.25 8.32 2afaC1 ILE 312 HA 0.01 0.15 0.76 -0.75 4.18 4.35 2afaC1 ILE 312 HB -0.00 -0.12 -0.04 -0.04 1.89 1.68 2afaC1 ILE 312 HG12 0.05 0.01 -0.14 -0.04 1.49 1.37 2afaC1 ILE 312 HG13 -0.04 0.05 -0.35 -0.04 1.21 0.83 2afaC1 ILE 312 HG23 0.08 0.00 -0.13 -0.04 0.93 0.84 2afaC1 ILE 312 HD13 -0.05 -0.00 -0.31 -0.04 0.88 0.48 2afaC1 VAL 313 H 0.03 0.14 0.16 -0.55 8.24 8.01 2afaC1 VAL 313 HA 0.03 0.11 0.76 -0.75 4.13 4.28 2afaC1 VAL 313 HB 0.18 -0.11 0.28 -0.04 2.12 2.44 2afaC1 VAL 313 HG13 0.02 -0.01 0.03 -0.04 0.97 0.96 2afaC1 VAL 313 HG23 0.11 0.04 0.03 -0.04 0.95 1.08 2afaC1 ARG 314 H -0.01 0.18 0.18 -0.55 8.46 8.26 2afaC1 ARG 314 HA -0.04 0.19 0.82 -0.75 4.34 4.55 2afaC1 ARG 314 HB2 -0.04 -0.06 0.09 -0.04 1.90 1.85 2afaC1 ARG 314 HB3 -0.06 0.04 0.15 -0.04 1.80 1.88 2afaC1 ARG 314 HG2 -0.06 0.06 -0.06 -0.04 1.67 1.57 2afaC1 ARG 314 HG3 -0.03 0.05 -0.27 -0.04 1.67 1.38 2afaC1 ARG 314 HD2 -0.04 0.06 -0.05 -0.04 3.22 3.15 2afaC1 ARG 314 HD3 -0.03 -0.04 -0.00 -0.04 3.22 3.10 2afaC1 GLU 315 H -0.02 -0.05 -0.13 -0.55 8.60 7.85 2afaC1 GLU 315 HA -0.05 0.07 0.31 -0.75 4.29 3.86 2afaC1 GLU 315 HB2 -0.06 -0.11 0.06 -0.04 2.09 1.94 2afaC1 GLU 315 HB3 -0.05 0.09 -0.07 -0.04 1.99 1.91 2afaC1 GLU 315 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.25 2afaC1 GLU 315 HG3 -0.04 0.11 0.04 -0.04 2.34 2.40 2afaC1 ARG 316 H -0.04 0.40 0.04 -0.55 8.46 8.30 2afaC1 ARG 316 HA -0.04 0.37 0.81 -0.75 4.34 4.72 2afaC1 ARG 316 HB2 -0.00 -0.05 0.14 -0.04 1.90 1.95 2afaC1 ARG 316 HB3 0.09 -0.03 0.01 -0.04 1.80 1.84 2afaC1 ARG 316 HG2 0.04 -0.02 0.01 -0.04 1.67 1.65 2afaC1 ARG 316 HG3 -0.07 -0.02 -0.01 -0.04 1.67 1.53 2afaC1 ARG 316 HD2 -0.10 0.11 -0.34 -0.04 3.22 2.86 2afaC1 ARG 316 HD3 -0.08 0.06 0.04 -0.04 3.22 3.20 2afaC1 VAL 317 H -0.08 0.26 0.11 -0.55 8.24 7.98 2afaC1 VAL 317 HA -0.01 0.15 0.82 -0.75 4.13 4.33 2afaC1 VAL 317 HB -0.24 -0.01 0.08 -0.04 2.12 1.91 2afaC1 VAL 317 HG13 -0.01 -0.02 0.06 -0.04 0.97 0.96 2afaC1 VAL 317 HG23 -0.28 0.01 -0.03 -0.04 0.95 0.61 2afaC1 ARG 318 H 0.07 0.68 0.29 -0.55 8.46 8.95 2afaC1 ARG 318 HA 0.13 0.09 0.38 -0.75 4.34 4.18 2afaC1 ARG 318 HB2 0.22 0.25 0.19 -0.04 1.90 2.52 2afaC1 ARG 318 HB3 0.16 -0.17 0.23 -0.04 1.80 1.98 2afaC1 ARG 318 HG2 0.09 -0.14 -0.28 -0.04 1.67 1.30 2afaC1 ARG 318 HG3 0.44 -0.01 -0.03 -0.04 1.67 2.03 2afaC1 ARG 318 HD2 0.24 -0.06 -0.09 -0.04 3.22 3.26 2afaC1 ARG 318 HD3 0.29 0.59 -0.07 -0.04 3.22 3.99 2afaC1 TRP 319 H 0.14 0.10 0.03 -0.55 7.97 7.69 2afaC1 TRP 319 HA -0.22 0.02 0.23 -0.75 4.62 3.90 2afaC1 TRP 319 HB2 -1.14 -0.00 0.01 -0.04 3.23 2.06 2afaC1 TRP 319 HB3 -0.60 -0.03 0.08 -0.04 3.23 2.63 2afaC1 TRP 319 HD1 -0.06 0.00 0.03 -0.04 7.22 7.16 2afaC1 TRP 319 HE1 0.12 0.00 -0.02 -0.04 10.20 10.27 2afaC1 TRP 319 HE3 -0.17 -0.00 -0.35 -0.04 7.59 7.02 2afaC1 TRP 319 HZ2 -0.09 0.02 -0.02 -0.04 7.44 7.30 2afaC1 TRP 319 HZ3 -0.14 0.07 -0.45 -0.04 7.13 6.57 2afaC1 TRP 319 HH2 -1.10 -0.04 -0.08 -0.04 7.19 5.93 2afaC1 PRO 320 HA -0.65 0.02 0.44 -0.51 4.44 3.74 2afaC1 PRO 320 HB2 -0.55 0.14 0.05 -0.04 2.28 1.87 2afaC1 PRO 320 HB3 -0.85 -0.02 0.05 -0.04 2.02 1.16 2afaC1 PRO 320 HG2 -0.84 0.09 -0.00 -0.04 2.03 1.24 2afaC1 PRO 320 HG3 -2.44 -0.06 0.00 -0.04 2.03 -0.51 2afaC1 PRO 320 HD2 -0.67 0.42 -0.70 -0.04 3.68 2.69 2afaC1 PRO 320 HD3 -2.45 -0.05 -0.13 -0.04 3.65 0.98 2afaC1 ILE 321 H -0.24 0.39 -0.06 -0.55 8.25 7.79 2afaC1 ILE 321 HA -0.54 0.03 0.44 -0.75 4.18 3.36 2afaC1 ILE 321 HB 0.05 -0.04 0.10 -0.04 1.89 1.96 2afaC1 ILE 321 HG12 -0.08 0.05 -0.10 -0.04 1.49 1.32 2afaC1 ILE 321 HG13 -0.57 -0.04 0.07 -0.04 1.21 0.63 2afaC1 ILE 321 HG23 0.12 0.08 -0.03 -0.04 0.93 1.06 2afaC1 ILE 321 HD13 -0.03 -0.02 0.01 -0.04 0.88 0.79 2afaC1 VAL 322 H -0.08 0.28 -0.31 -0.55 8.24 7.58 2afaC1 VAL 322 HA -0.04 0.05 0.28 -0.75 4.13 3.66 2afaC1 VAL 322 HB 0.00 0.02 0.02 -0.04 2.12 2.12 2afaC1 VAL 322 HG13 -0.03 -0.04 -0.39 -0.04 0.97 0.47 2afaC1 VAL 322 HG23 -0.12 0.02 -0.14 -0.04 0.95 0.66 2afaC1 GLU 323 H -0.01 0.55 -0.15 -0.55 8.60 8.44 2afaC1 GLU 323 HA 0.14 0.02 0.39 -0.75 4.29 4.09 2afaC1 GLU 323 HB2 0.02 0.11 0.12 -0.04 2.09 2.30 2afaC1 GLU 323 HB3 0.11 -0.07 -0.07 -0.04 1.99 1.92 2afaC1 GLU 323 HG2 0.38 0.11 0.01 -0.04 2.34 2.80 2afaC1 GLU 323 HG3 0.47 -0.07 -0.05 -0.04 2.34 2.65 2afaC1 ALA 324 H -0.33 0.46 -0.23 -0.55 8.40 7.75 2afaC1 ALA 324 HA -0.19 -0.05 0.20 -0.75 4.34 3.55 2afaC1 ALA 324 HB3 -1.24 0.04 0.10 -0.04 1.41 0.26 2afaC1 GLY 326 HA2 0.31 -0.01 0.39 -0.51 4.01 4.19 2afaC1 GLY 326 HA3 0.21 0.01 0.24 -0.51 4.01 3.96 2afaC1 THR 327 H 0.20 0.76 -0.68 -0.55 8.28 8.01 2afaC1 THR 327 HA 0.07 -0.03 0.42 -0.75 4.39 4.10 2afaC1 THR 327 HB 0.31 0.06 0.06 -0.04 4.32 4.71 2afaC1 THR 327 HG23 0.16 -0.04 -0.05 -0.04 1.22 1.25 2afaC1 ALA 328 H 0.51 0.71 0.34 -0.55 8.40 9.41 2afaC1 ALA 328 HA 0.22 -0.05 0.41 -0.75 4.34 4.17 2afaC1 ALA 328 HB3 0.80 0.06 0.05 -0.04 1.41 2.28 2afaC1 TYR 329 H 0.38 0.26 -0.30 -0.55 8.29 8.07 2afaC1 TYR 329 HA -0.66 -0.05 0.36 -0.75 4.56 3.45 2afaC1 TYR 329 HB2 -0.14 -0.05 0.06 -0.04 3.06 2.89 2afaC1 TYR 329 HB3 0.00 0.31 0.12 -0.04 2.98 3.37 2afaC1 TYR 329 HD2 -0.79 -0.04 -0.09 -0.04 7.15 6.18 2afaC1 TYR 329 HE2 -0.09 0.05 -0.06 -0.04 6.85 6.72 2afaC1 ALA 330 H -0.01 0.51 -0.09 -0.55 8.40 8.27 2afaC1 ALA 330 HA -0.45 0.03 0.34 -0.75 4.34 3.51 2afaC1 ALA 330 HB3 -0.20 0.03 0.08 -0.04 1.41 1.27 2afaC1 LEU 331 H -0.33 0.66 -0.11 -0.55 8.37 8.05 2afaC1 LEU 331 HA -0.46 0.02 0.41 -0.75 4.35 3.58 2afaC1 LEU 331 HB2 -1.10 0.13 0.13 -0.04 1.64 0.76 2afaC1 LEU 331 HB3 -1.86 -0.12 -0.00 -0.04 1.64 -0.38 2afaC1 LEU 331 HG -0.38 0.08 -0.03 -0.04 1.64 1.27 2afaC1 LEU 331 HD13 -0.69 0.01 -0.10 -0.04 0.93 0.10 2afaC1 LEU 331 HD23 -0.35 -0.03 -0.07 -0.04 0.89 0.40 2afaC1 TYR 332 H -0.22 0.59 -0.23 -0.55 8.29 7.87 2afaC1 TYR 332 HA -0.01 -0.08 0.43 -0.75 4.56 4.15 2afaC1 TYR 332 HB2 0.13 -0.07 0.03 -0.04 3.06 3.10 2afaC1 TYR 332 HB3 -0.52 0.25 0.19 -0.04 2.98 2.86 2afaC1 TYR 332 HD2 -0.15 0.06 -0.16 -0.04 7.15 6.86 2afaC1 TYR 332 HE2 0.09 0.02 -0.15 -0.04 6.85 6.77 2afaC1 THR 333 H -0.44 0.68 -0.09 -0.55 8.28 7.88 2afaC1 THR 333 HA -0.40 -0.01 0.35 -0.75 4.39 3.58 2afaC1 THR 333 HB -0.44 0.15 0.12 -0.04 4.32 4.11 2afaC1 THR 333 HG23 -0.20 -0.03 -0.05 -0.04 1.22 0.90 2afaC1 LEU 334 H -0.33 0.35 -0.27 -0.55 8.37 7.57 2afaC1 LEU 334 HA -0.22 0.17 0.84 -0.75 4.35 4.39 2afaC1 LEU 334 HB2 -0.32 0.05 0.09 -0.04 1.64 1.42 2afaC1 LEU 334 HB3 -0.32 -0.08 0.09 -0.04 1.64 1.29 2afaC1 LEU 334 HG -0.28 0.02 -0.09 -0.04 1.64 1.25 2afaC1 LEU 334 HD13 -0.46 -0.00 -0.01 -0.04 0.93 0.42 2afaC1 LEU 334 HD23 -0.23 -0.00 -0.01 -0.04 0.89 0.61 2afaC1 THR 335 H -0.26 0.33 -0.05 -0.55 8.28 7.76 2afaC1 THR 335 HA -0.11 0.22 1.06 -0.75 4.39 4.81 2afaC1 THR 335 HB 0.02 -0.08 0.12 -0.04 4.32 4.34 2afaC1 THR 335 HG23 -0.14 0.03 -0.03 -0.04 1.22 1.04 2afaC1 ASP 336 H -0.34 0.76 0.22 -0.55 8.40 8.49 2afaC1 ASP 336 HA -0.62 0.10 0.32 -0.75 4.63 3.67 2afaC1 ASP 336 HB2 -0.18 0.03 -0.33 -0.04 2.71 2.18 2afaC1 ASP 336 HB3 -0.10 0.08 0.14 -0.04 2.70 2.78 2afaC1 ASP 337 H 0.03 0.04 -0.54 -0.55 8.40 7.38 2afaC1 ASP 337 HA 0.04 0.09 0.55 -0.75 4.63 4.56 2afaC1 ASP 337 HB2 0.08 0.15 0.03 -0.04 2.71 2.92 2afaC1 ASP 337 HB3 0.27 -0.01 0.09 -0.04 2.70 3.00 2afaC1 SER 338 H 0.06 0.23 0.21 -0.55 8.46 8.41 2afaC1 SER 338 HA 0.21 0.09 0.36 -0.75 4.49 4.40 2afaC1 SER 338 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 2afaC1 SER 338 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 2afaC1 GLN 339 H -0.08 0.12 -0.29 -0.55 8.47 7.68 2afaC1 GLN 339 HA -0.15 0.07 0.37 -0.75 4.36 3.90 2afaC1 GLN 339 HB2 -0.04 0.05 0.04 -0.04 2.15 2.16 2afaC1 GLN 339 HB3 -0.12 0.00 0.07 -0.04 2.02 1.93 2afaC1 GLN 339 HG2 -0.54 -0.06 -0.04 -0.04 2.40 1.71 2afaC1 GLN 339 HG3 -0.85 0.07 -0.24 -0.04 2.39 1.33 2afaC1 GLN 339 HE21 -0.05 0.03 -0.02 -0.04 6.97 6.89 2afaC1 GLN 339 HE22 -0.18 -0.04 -0.02 -0.04 7.69 7.42 2afaC1 TYR 340 H -0.06 0.34 -0.26 -0.55 8.29 7.76 2afaC1 TYR 340 HA 0.26 0.05 0.42 -0.75 4.56 4.54 2afaC1 TYR 340 HB2 0.21 0.10 0.08 -0.04 3.06 3.41 2afaC1 TYR 340 HB3 0.11 0.21 0.09 -0.04 2.98 3.35 2afaC1 TYR 340 HD2 -0.42 0.05 -0.02 -0.04 7.15 6.73 2afaC1 TYR 340 HE2 -0.65 0.01 -0.03 -0.04 6.85 6.14 2afaC1 GLU 341 H 0.23 0.22 -0.20 -0.55 8.60 8.29 2afaC1 GLU 341 HA -0.05 0.04 0.43 -0.75 4.29 3.96 2afaC1 GLU 341 HB2 -0.16 0.00 0.08 -0.04 2.09 1.97 2afaC1 GLU 341 HB3 -0.10 0.13 0.15 -0.04 1.99 2.12 2afaC1 GLU 341 HG2 -0.43 0.18 -0.04 -0.04 2.34 2.00 2afaC1 GLU 341 HG3 -0.85 -0.11 0.10 -0.04 2.34 1.45 2afaC1 GLU 342 H -0.14 0.47 -0.15 -0.55 8.60 8.23 2afaC1 GLU 342 HA -0.39 0.04 0.41 -0.75 4.29 3.59 2afaC1 GLU 342 HB2 -0.45 0.14 0.16 -0.04 2.09 1.90 2afaC1 GLU 342 HB3 -0.52 -0.04 0.01 -0.04 1.99 1.40 2afaC1 GLU 342 HG2 -0.28 -0.01 0.03 -0.04 2.34 2.04 2afaC1 GLU 342 HG3 -0.21 0.19 0.02 -0.04 2.34 2.30 2afaC1 TRP 343 H -0.14 0.49 -0.18 -0.55 7.97 7.59 2afaC1 TRP 343 HA -0.94 0.01 0.43 -0.75 4.62 3.37 2afaC1 TRP 343 HB2 -0.28 0.12 0.16 -0.04 3.23 3.19 2afaC1 TRP 343 HB3 -2.18 -0.01 -0.02 -0.04 3.23 0.98 2afaC1 TRP 343 HD1 -0.03 0.04 -0.15 -0.04 7.22 7.05 2afaC1 TRP 343 HE1 -0.03 -0.04 -0.05 -0.04 10.20 10.04 2afaC1 TRP 343 HE3 -1.84 -0.04 0.01 -0.04 7.59 5.68 2afaC1 TRP 343 HZ2 -0.07 0.00 -0.04 -0.04 7.44 7.30 2afaC1 TRP 343 HZ3 -1.57 -0.01 -0.04 -0.04 7.13 5.47 2afaC1 TRP 343 HH2 -0.11 0.06 -0.04 -0.04 7.19 7.05 2afaC1 TYR 344 H 0.16 0.49 -0.15 -0.55 8.29 8.24 2afaC1 TYR 344 HA 0.39 0.05 0.32 -0.75 4.56 4.56 2afaC1 TYR 344 HB2 0.46 0.00 0.04 -0.04 3.06 3.53 2afaC1 TYR 344 HB3 -0.13 0.09 0.17 -0.04 2.98 3.08 2afaC1 TYR 344 HD2 0.11 0.01 -0.09 -0.04 7.15 7.14 2afaC1 TYR 344 HE2 0.49 0.03 -0.06 -0.04 6.85 7.27 2afaC1 GLN 345 H -0.25 0.59 -0.13 -0.55 8.47 8.13 2afaC1 GLN 345 HA -0.28 0.01 0.41 -0.75 4.36 3.74 2afaC1 GLN 345 HB2 -0.67 0.08 0.08 -0.04 2.15 1.60 2afaC1 GLN 345 HB3 -1.45 -0.05 0.01 -0.04 2.02 0.50 2afaC1 GLN 345 HG2 -1.86 -0.10 -0.03 -0.04 2.40 0.38 2afaC1 GLN 345 HG3 -0.64 0.33 0.13 -0.04 2.39 2.16 2afaC1 GLN 345 HE21 -0.56 -0.00 -0.02 -0.04 6.97 6.34 2afaC1 GLN 345 HE22 -0.62 0.00 0.02 -0.04 7.69 7.05 2afaC1 LYS 346 H -0.39 0.65 -0.12 -0.55 8.42 8.01 2afaC1 LYS 346 HA -0.15 -0.04 0.38 -0.75 4.32 3.76 2afaC1 LYS 346 HB2 -0.54 0.08 0.15 -0.04 1.87 1.52 2afaC1 LYS 346 HB3 -0.72 0.11 0.20 -0.04 1.79 1.33 2afaC1 LYS 346 HG2 -0.09 -0.05 -0.13 -0.04 1.46 1.15 2afaC1 LYS 346 HG3 -0.16 -0.05 0.04 -0.04 1.46 1.25 2afaC1 LYS 346 HD2 -0.94 0.01 -0.03 -0.04 1.69 0.68 2afaC1 LYS 346 HD3 -0.58 0.00 -0.04 -0.04 1.68 1.02 2afaC1 LYS 346 HE2 -0.18 -0.02 -0.02 -0.04 2.99 2.73 2afaC1 LYS 346 HE3 -0.12 0.02 -0.04 -0.04 2.99 2.81 2afaC1 TRP 347 H -0.16 0.83 -0.14 -0.55 7.97 7.95 2afaC1 TRP 347 HA 0.06 -0.05 0.45 -0.75 4.62 4.32 2afaC1 TRP 347 HB2 -0.02 0.14 0.09 -0.04 3.23 3.40 2afaC1 TRP 347 HB3 -0.01 -0.05 0.01 -0.04 3.23 3.14 2afaC1 TRP 347 HD1 -0.57 -0.06 -0.08 -0.04 7.22 6.47 2afaC1 TRP 347 HE1 -2.37 -0.03 -0.05 -0.04 10.20 7.71 2afaC1 TRP 347 HE3 0.21 0.05 -0.16 -0.04 7.59 7.65 2afaC1 TRP 347 HZ2 -0.91 -0.00 -0.03 -0.04 7.44 6.45 2afaC1 TRP 347 HZ3 0.38 0.13 0.00 -0.04 7.13 7.61 2afaC1 TRP 347 HH2 -0.63 0.00 -0.02 -0.04 7.19 6.50 2afaC1 TRP 348 H 0.24 0.53 -0.17 -0.55 7.97 8.02 2afaC1 TRP 348 HA 0.20 0.01 0.44 -0.75 4.62 4.52 2afaC1 TRP 348 HB2 0.15 0.11 0.20 -0.04 3.23 3.66 2afaC1 TRP 348 HB3 0.12 -0.06 -0.05 -0.04 3.23 3.21 2afaC1 TRP 348 HD1 -0.86 -0.02 -0.13 -0.04 7.22 6.17 2afaC1 TRP 348 HE1 0.17 0.08 -0.02 -0.04 10.20 10.38 2afaC1 TRP 348 HE3 0.09 -0.09 0.06 -0.04 7.59 7.60 2afaC1 TRP 348 HZ2 0.42 0.23 -0.10 -0.04 7.44 7.94 2afaC1 TRP 348 HZ3 0.47 -0.02 -0.08 -0.04 7.13 7.46 2afaC1 TRP 348 HH2 0.73 -0.02 -0.11 -0.04 7.19 7.75 2afaC1 ASP 349 H 0.28 0.61 -0.11 -0.55 8.40 8.63 2afaC1 ASP 349 HA 0.17 -0.01 0.38 -0.75 4.63 4.42 2afaC1 ASP 349 HB2 0.14 0.17 0.15 -0.04 2.71 3.13 2afaC1 ASP 349 HB3 0.10 -0.06 0.01 -0.04 2.70 2.71 2afaC1 TYR 350 H 0.41 0.43 -0.22 -0.55 8.29 8.36 2afaC1 TYR 350 HA 0.27 0.01 0.40 -0.75 4.56 4.48 2afaC1 TYR 350 HB2 0.46 -0.01 0.09 -0.04 3.06 3.55 2afaC1 TYR 350 HB3 0.39 0.18 0.17 -0.04 2.98 3.68 2afaC1 TYR 350 HD2 0.30 0.03 -0.21 -0.04 7.15 7.23 2afaC1 TYR 350 HE2 -0.03 0.07 -0.27 -0.04 6.85 6.58 2afaC1 CYS 351 H 0.38 0.62 -0.14 -0.55 8.50 8.82 2afaC1 CYS 351 HA 0.14 -0.07 0.40 -0.75 4.58 4.29 2afaC1 CYS 351 HB2 0.15 0.15 0.19 -0.04 2.97 3.42 2afaC1 CYS 351 HB3 -0.48 -0.05 -0.04 -0.04 2.97 2.35 2afaC1 ILE 352 H 0.15 0.58 -0.06 -0.55 8.25 8.37 2afaC1 ILE 352 HA -0.11 0.05 0.43 -0.75 4.18 3.80 2afaC1 ILE 352 HB 0.14 -0.00 0.08 -0.04 1.89 2.06 2afaC1 ILE 352 HG12 0.10 -0.00 -0.04 -0.04 1.49 1.52 2afaC1 ILE 352 HG13 0.19 -0.00 0.08 -0.04 1.21 1.44 2afaC1 ILE 352 HG23 0.04 0.03 -0.03 -0.04 0.93 0.93 2afaC1 ILE 352 HD13 0.20 -0.02 -0.02 -0.04 0.88 1.01 2afaC1 LYS 353 H -0.07 0.37 -0.36 -0.55 8.42 7.81 2afaC1 LYS 353 HA -0.19 0.02 0.53 -0.75 4.32 3.92 2afaC1 LYS 353 HB2 -0.21 0.01 0.12 -0.04 1.87 1.75 2afaC1 LYS 353 HB3 -0.49 0.08 0.17 -0.04 1.79 1.50 2afaC1 LYS 353 HG2 -1.29 0.02 -0.12 -0.04 1.46 0.03 2afaC1 LYS 353 HG3 -0.39 -0.06 0.06 -0.04 1.46 1.03 2afaC1 LYS 353 HD2 -0.21 -0.02 -0.02 -0.04 1.69 1.40 2afaC1 LYS 353 HD3 -0.59 -0.00 -0.03 -0.04 1.68 1.02 2afaC1 LYS 353 HE2 -0.05 -0.04 -0.01 -0.04 2.99 2.85 2afaC1 LYS 353 HE3 -0.37 0.02 -0.01 -0.04 2.99 2.58 2afaC1 TYR 354 H -0.16 0.43 0.00 -0.55 8.29 8.01 2afaC1 TYR 354 HA -0.08 0.25 1.20 -0.75 4.56 5.17 2afaC1 TYR 354 HB2 -0.59 -0.01 -0.01 -0.04 3.06 2.41 2afaC1 TYR 354 HB3 -0.21 -0.01 0.05 -0.04 2.98 2.77 2afaC1 TYR 354 HD2 -0.60 0.08 0.05 -0.04 7.15 6.65 2afaC1 TYR 354 HE2 -0.05 -0.06 -0.02 -0.04 6.85 6.68 2afaC1 LEU 355 H -0.05 0.47 0.14 -0.55 8.37 8.39 2afaC1 LEU 355 HA 0.31 0.16 0.85 -0.75 4.35 4.92 2afaC1 LEU 355 HB2 -0.08 0.08 0.18 -0.04 1.64 1.77 2afaC1 LEU 355 HB3 0.28 -0.03 0.10 -0.04 1.64 1.95 2afaC1 LEU 355 HG 0.23 -0.04 -0.20 -0.04 1.64 1.59 2afaC1 LEU 355 HD13 0.44 -0.02 -0.07 -0.04 0.93 1.25 2afaC1 LEU 355 HD23 0.30 0.05 -0.18 -0.04 0.89 1.01 2afaC1 ASP 357 HA -0.13 -0.15 0.14 -0.75 4.63 3.73 2afaC1 ASP 357 HB2 -1.27 0.00 0.04 -0.04 2.71 1.45 2afaC1 ASP 357 HB3 -0.62 0.38 -0.02 -0.04 2.70 2.39 2afaC1 TYR 358 H 0.04 0.14 0.12 -0.55 8.29 8.04 2afaC1 TYR 358 HA -0.04 0.14 0.50 -0.75 4.56 4.41 2afaC1 TYR 358 HB2 -0.01 -0.04 0.10 -0.04 3.06 3.08 2afaC1 TYR 358 HB3 -0.01 -0.01 0.04 -0.04 2.98 2.96 2afaC1 TYR 358 HD2 -0.01 0.01 0.05 -0.04 7.15 7.15 2afaC1 TYR 358 HE2 0.00 -0.00 -0.00 -0.04 6.85 6.81 2afaC1 GLU 359 H 0.07 0.02 -0.23 -0.55 8.60 7.91 2afaC1 GLU 359 HA 0.07 0.09 0.48 -0.75 4.29 4.18 2afaC1 GLU 359 HB2 0.10 -0.02 0.06 -0.04 2.09 2.19 2afaC1 GLU 359 HB3 0.09 -0.03 0.08 -0.04 1.99 2.09 2afaC1 GLU 359 HG2 0.11 -0.03 -0.03 -0.04 2.34 2.35 2afaC1 GLU 359 HG3 0.08 0.05 -0.23 -0.04 2.34 2.20 2afaC1 ASN 360 H -0.10 0.07 -0.11 -0.55 8.53 7.84 2afaC1 ASN 360 HA 0.03 0.15 0.84 -0.75 4.76 5.03 2afaC1 ASN 360 HB2 -0.28 0.11 0.06 -0.04 2.88 2.74 2afaC1 ASN 360 HB3 -0.01 0.06 0.25 -0.04 2.79 3.05 2afaC1 ASN 360 HD21 0.27 -0.08 -0.03 -0.04 7.03 7.15 2afaC1 ASN 360 HD22 -0.07 0.09 0.00 -0.04 7.74 7.71 2afaC1 GLY 361 H -0.11 0.23 -0.28 -0.55 8.43 7.72 2afaC1 GLY 361 HA2 -0.05 -0.06 0.29 -0.51 4.01 3.69 2afaC1 GLY 361 HA3 0.11 0.12 0.68 -0.51 4.01 4.41 2afaC1 SER 362 H -0.28 0.02 0.05 -0.55 8.46 7.71 2afaC1 SER 362 HA -0.20 -0.07 0.25 -0.75 4.49 3.72 2afaC1 SER 362 HB2 -1.95 -0.06 -0.07 -0.04 3.95 1.83 2afaC1 SER 362 HB3 -1.10 0.26 -0.13 -0.04 3.93 2.92 2afaC1 TRP 363 H -0.08 0.08 0.16 -0.55 7.97 7.59 2afaC1 TRP 363 HA -0.28 0.42 0.41 -0.75 4.62 4.42 2afaC1 TRP 363 HB2 -0.06 -0.11 -0.03 -0.04 3.23 2.98 2afaC1 TRP 363 HB3 0.01 0.04 0.05 -0.04 3.23 3.29 2afaC1 TRP 363 HD1 -0.21 -0.12 -0.92 -0.04 7.22 5.94 2afaC1 TRP 363 HE1 -0.00 -0.01 -0.17 -0.04 10.20 9.98 2afaC1 TRP 363 HE3 0.06 0.03 -0.05 -0.04 7.59 7.60 2afaC1 TRP 363 HZ2 0.55 0.01 -0.11 -0.04 7.44 7.85 2afaC1 TRP 363 HZ3 -0.03 -0.02 -0.08 -0.04 7.13 6.96 2afaC1 TRP 363 HH2 -0.42 0.02 -0.09 -0.04 7.19 6.67 2afaC1 TRP 364 H 0.20 0.71 0.33 -0.55 7.97 8.67 2afaC1 TRP 364 HA 0.09 0.06 0.56 -0.75 4.62 4.58 2afaC1 TRP 364 HB2 0.09 0.03 0.12 -0.04 3.23 3.43 2afaC1 TRP 364 HB3 0.08 -0.12 0.09 -0.04 3.23 3.23 2afaC1 TRP 364 HD1 0.00 0.16 0.04 -0.04 7.22 7.39 2afaC1 TRP 364 HE1 0.01 -0.05 -0.08 -0.04 10.20 10.03 2afaC1 TRP 364 HE3 0.07 -0.05 0.09 -0.04 7.59 7.66 2afaC1 TRP 364 HZ2 0.04 -0.06 -0.00 -0.04 7.44 7.37 2afaC1 TRP 364 HZ3 0.07 -0.06 0.03 -0.04 7.13 7.12 2afaC1 TRP 364 HH2 0.05 -0.05 -0.00 -0.04 7.19 7.15 2afaC1 GLN 365 H 0.38 0.16 0.23 -0.55 8.47 8.70 2afaC1 GLN 365 HA 0.22 0.07 0.74 -0.75 4.36 4.64 2afaC1 GLN 365 HB2 0.20 0.24 0.24 -0.04 2.15 2.79 2afaC1 GLN 365 HB3 0.22 0.03 0.14 -0.04 2.02 2.37 2afaC1 GLN 365 HG2 0.20 -0.01 -0.02 -0.04 2.40 2.53 2afaC1 GLN 365 HG3 0.18 -0.09 -0.03 -0.04 2.39 2.41 2afaC1 GLN 365 HE21 0.26 -0.08 0.07 -0.04 6.97 7.19 2afaC1 GLN 365 HE22 0.25 -0.11 0.18 -0.04 7.69 7.97 2afaC1 GLU 366 H 0.22 0.18 0.11 -0.55 8.60 8.56 2afaC1 GLU 366 HA 0.08 0.24 0.80 -0.75 4.29 4.65 2afaC1 GLU 366 HB2 0.06 -0.01 -0.21 -0.04 2.09 1.89 2afaC1 GLU 366 HB3 0.07 -0.01 0.02 -0.04 1.99 2.03 2afaC1 GLU 366 HG2 -0.01 0.14 -0.19 -0.04 2.34 2.23 2afaC1 GLU 366 HG3 -0.03 -0.03 -0.19 -0.04 2.34 2.05 2afaC1 LEU 367 H 0.01 0.65 0.24 -0.55 8.37 8.73 2afaC1 LEU 367 HA -0.08 0.15 1.01 -0.75 4.35 4.67 2afaC1 LEU 367 HB2 -0.02 0.04 0.04 -0.04 1.64 1.66 2afaC1 LEU 367 HB3 -0.09 -0.21 -0.13 -0.04 1.64 1.17 2afaC1 LEU 367 HG 0.08 -0.04 -0.35 -0.04 1.64 1.28 2afaC1 LEU 367 HD13 0.00 0.03 -0.22 -0.04 0.93 0.70 2afaC1 LEU 367 HD23 -0.12 0.05 -0.27 -0.04 0.89 0.51 2afaC1 ASP 368 H -0.10 0.58 0.29 -0.55 8.40 8.63 2afaC1 ASP 368 HA -0.06 0.10 0.47 -0.75 4.63 4.38 2afaC1 ASP 368 HB2 -0.09 -0.37 0.19 -0.04 2.71 2.39 2afaC1 ASP 368 HB3 -0.08 -0.40 0.08 -0.04 2.70 2.26 2afaC1 ALA 369 H -0.06 0.15 0.16 -0.55 8.40 8.10 2afaC1 ALA 369 HA -0.08 0.40 0.47 -0.75 4.34 4.36 2afaC1 ALA 369 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.35 2afaC1 ASP 370 H -0.09 -0.13 -0.30 -0.55 8.40 7.34 2afaC1 ASP 370 HA -0.12 0.29 0.71 -0.75 4.63 4.76 2afaC1 ASP 370 HB2 -0.07 -0.10 0.02 -0.04 2.71 2.52 2afaC1 ASP 370 HB3 -0.07 0.06 0.13 -0.04 2.70 2.78 2afaC1 ASN 371 H -0.14 0.40 -0.66 -0.55 8.53 7.58 2afaC1 ASN 371 HA -0.18 0.06 0.21 -0.75 4.76 4.10 2afaC1 ASN 371 HB2 -0.73 0.15 -0.09 -0.04 2.88 2.16 2afaC1 ASN 371 HB3 -1.01 -0.01 0.11 -0.04 2.79 1.84 2afaC1 ASN 371 HD21 -0.19 0.37 -0.10 -0.04 7.03 7.07 2afaC1 ASN 371 HD22 -0.45 -0.05 -0.20 -0.04 7.74 6.99 2afaC1 LYS 372 H -0.12 -0.14 -0.12 -0.55 8.42 7.49 2afaC1 LYS 372 HA -0.10 0.27 0.86 -0.75 4.32 4.59 2afaC1 LYS 372 HB2 -0.08 -0.15 -0.02 -0.04 1.87 1.57 2afaC1 LYS 372 HB3 -0.10 0.07 -0.10 -0.04 1.79 1.63 2afaC1 LYS 372 HG2 -0.06 0.02 0.06 -0.04 1.46 1.44 2afaC1 LYS 372 HG3 -0.04 0.14 -0.08 -0.04 1.46 1.43 2afaC1 LYS 372 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.53 2afaC1 LYS 372 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 2afaC1 LYS 372 HE2 -0.02 0.05 0.00 -0.04 2.99 2.98 2afaC1 LYS 372 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.89 2afaC1 VAL 373 H -0.26 0.19 0.17 -0.55 8.24 7.80 2afaC1 VAL 373 HA -0.33 0.14 0.56 -0.75 4.13 3.75 2afaC1 VAL 373 HB -1.02 0.01 0.07 -0.04 2.12 1.13 2afaC1 VAL 373 HG13 -1.18 0.03 0.10 -0.04 0.97 -0.12 2afaC1 VAL 373 HG23 -0.44 -0.02 0.10 -0.04 0.95 0.55 2afaC1 THR 374 H -0.14 0.42 0.27 -0.55 8.28 8.28 2afaC1 THR 374 HA -0.10 0.07 0.59 -0.75 4.39 4.20 2afaC1 THR 374 HB -0.06 -0.02 -0.05 -0.04 4.32 4.14 2afaC1 THR 374 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.02 2afaC1 THR 375 H -0.02 0.16 0.04 -0.55 8.28 7.91 2afaC1 THR 375 HA 0.04 0.06 0.21 -0.75 4.39 3.95 2afaC1 THR 375 HB 0.01 0.06 -0.14 -0.04 4.32 4.21 2afaC1 THR 375 HG23 0.04 0.01 0.05 -0.04 1.22 1.27 2afaC1 GLY 380 HA2 0.45 -0.05 0.27 -0.51 4.01 4.17 2afaC1 GLY 380 HA3 0.28 -0.01 -0.18 -0.51 4.01 3.59 2afaC1 LYS 381 H 0.23 0.63 0.05 -0.55 8.42 8.77 2afaC1 LYS 381 HA 0.12 0.03 0.65 -0.75 4.32 4.36 2afaC1 LYS 381 HB2 0.29 0.19 -0.07 -0.04 1.87 2.24 2afaC1 LYS 381 HB3 0.06 -0.01 0.12 -0.04 1.79 1.92 2afaC1 LYS 381 HG2 0.06 0.10 0.05 -0.04 1.46 1.63 2afaC1 LYS 381 HG3 0.16 -0.17 -0.52 -0.04 1.46 0.89 2afaC1 LYS 381 HD2 0.05 -0.04 -0.08 -0.04 1.69 1.58 2afaC1 LYS 381 HD3 -0.33 0.05 -0.11 -0.04 1.68 1.26 2afaC1 LYS 381 HE2 -0.52 0.02 -0.29 -0.04 2.99 2.17 2afaC1 LYS 381 HE3 -0.24 -0.22 -0.02 -0.04 2.99 2.47 2afaC1 GLN 382 H -0.08 0.07 -0.05 -0.55 8.47 7.87 2afaC1 GLN 382 HA -0.23 0.04 0.52 -0.75 4.36 3.94 2afaC1 GLN 382 HB2 -1.20 0.01 0.17 -0.04 2.15 1.09 2afaC1 GLN 382 HB3 -1.71 0.05 0.12 -0.04 2.02 0.44 2afaC1 GLN 382 HG2 -0.35 -0.02 -0.16 -0.04 2.40 1.82 2afaC1 GLN 382 HG3 -1.38 -0.03 -0.02 -0.04 2.39 0.92 2afaC1 GLN 382 HE21 0.40 0.04 -0.09 -0.04 6.97 7.28 2afaC1 GLN 382 HE22 0.30 0.02 -0.00 -0.04 7.69 7.97 2afaC1 ASP 383 H -0.02 0.11 -0.31 -0.55 8.40 7.63 2afaC1 ASP 383 HA -0.09 0.28 1.16 -0.75 4.63 5.23 2afaC1 ASP 383 HB2 0.11 0.03 -0.07 -0.04 2.71 2.74 2afaC1 ASP 383 HB3 0.12 0.03 0.01 -0.04 2.70 2.82 2afaC1 ILE 384 H -0.03 -0.15 0.27 -0.55 8.25 7.80 2afaC1 ILE 384 HA -0.13 0.17 0.59 -0.75 4.18 4.06 2afaC1 ILE 384 HB -0.08 0.01 0.04 -0.04 1.89 1.82 2afaC1 ILE 384 HG12 -0.04 0.03 -0.08 -0.04 1.49 1.35 2afaC1 ILE 384 HG13 -0.09 -0.03 -0.28 -0.04 1.21 0.76 2afaC1 ILE 384 HG23 0.07 0.04 -0.23 -0.04 0.93 0.76 2afaC1 ILE 384 HD13 -0.01 0.02 -0.11 -0.04 0.88 0.73 2afaC1 TYR 385 H 0.04 -0.15 0.23 -0.55 8.29 7.86 2afaC1 TYR 385 HA -0.15 0.16 0.45 -0.75 4.56 4.27 2afaC1 TYR 385 HB2 -0.16 0.14 0.17 -0.04 3.06 3.18 2afaC1 TYR 385 HB3 -0.22 -0.08 0.23 -0.04 2.98 2.87 2afaC1 TYR 385 HD2 -0.26 -0.03 -0.00 -0.04 7.15 6.82 2afaC1 TYR 385 HE2 -0.43 0.00 -0.05 -0.04 6.85 6.32 2afaC1 HIS 386 H -0.14 0.04 -0.14 -0.55 8.41 7.63 2afaC1 HIS 386 HA -0.98 0.12 0.38 -0.75 4.63 3.40 2afaC1 HIS 386 HB2 -0.11 -0.04 -0.01 -0.04 3.26 3.07 2afaC1 HIS 386 HB3 -0.07 0.08 -0.11 -0.04 3.20 3.06 2afaC1 HIS 386 HD2 0.10 -0.03 -0.01 -0.04 6.97 6.98 2afaC1 HIS 386 HE1 -0.05 0.04 -0.05 -0.04 7.75 7.65 2afaC1 LEU 387 H -0.24 0.09 -0.38 -0.55 8.37 7.30 2afaC1 LEU 387 HA -0.31 0.05 0.23 -0.75 4.35 3.57 2afaC1 LEU 387 HB2 -0.32 0.22 0.02 -0.04 1.64 1.52 2afaC1 LEU 387 HB3 -0.40 0.03 -0.04 -0.04 1.64 1.19 2afaC1 LEU 387 HG -0.48 -0.14 -0.06 -0.04 1.64 0.92 2afaC1 LEU 387 HD13 -0.61 0.02 0.00 -0.04 0.93 0.30 2afaC1 LEU 387 HD23 -1.68 0.02 -0.08 -0.04 0.89 -0.89 2afaC1 LEU 388 H -0.30 0.35 -0.51 -0.55 8.37 7.37 2afaC1 LEU 388 HA -0.08 0.03 0.42 -0.75 4.35 3.96 2afaC1 LEU 388 HB2 -0.17 0.13 0.04 -0.04 1.64 1.60 2afaC1 LEU 388 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.61 2afaC1 LEU 388 HG -0.15 0.09 0.06 -0.04 1.64 1.61 2afaC1 LEU 388 HD13 -0.04 -0.00 0.00 -0.04 0.93 0.84 2afaC1 LEU 388 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.64 2afaC1 HIS 389 H -0.22 0.75 -0.20 -0.55 8.41 8.19 2afaC1 HIS 389 HA 0.07 -0.00 0.52 -0.75 4.63 4.46 2afaC1 HIS 389 HB2 0.02 0.15 0.06 -0.04 3.26 3.46 2afaC1 HIS 389 HB3 0.08 0.02 0.08 -0.04 3.20 3.34 2afaC1 HIS 389 HD2 0.03 -0.04 -0.12 -0.04 6.97 6.80 2afaC1 HIS 389 HE1 -0.27 -0.07 -0.04 -0.04 7.75 7.33 2afaC1 CYS 390 H 0.10 0.30 -0.26 -0.55 8.50 8.08 2afaC1 CYS 390 HA 0.35 0.24 0.94 -0.75 4.58 5.36 2afaC1 CYS 390 HB2 0.14 -0.03 0.11 -0.04 2.97 3.15 2afaC1 CYS 390 HB3 0.10 0.22 0.02 -0.04 2.97 3.27 2afaC1 LEU 391 H 0.14 0.10 -0.05 -0.55 8.37 8.02 2afaC1 LEU 391 HA 0.37 0.19 0.90 -0.75 4.35 5.05 2afaC1 LEU 391 HB2 -0.00 -0.03 0.02 -0.04 1.64 1.58 2afaC1 LEU 391 HB3 0.01 0.02 -0.06 -0.04 1.64 1.58 2afaC1 LEU 391 HG 0.22 0.02 -0.13 -0.04 1.64 1.71 2afaC1 LEU 391 HD13 -0.08 -0.03 -0.21 -0.04 0.93 0.57 2afaC1 LEU 391 HD23 0.49 0.04 -0.05 -0.04 0.89 1.33 2afaC1 VAL 392 H 0.09 0.42 0.18 -0.55 8.24 8.38 2afaC1 VAL 392 HA 0.04 0.20 0.90 -0.75 4.13 4.51 2afaC1 VAL 392 HB 0.06 0.05 0.10 -0.04 2.12 2.29 2afaC1 VAL 392 HG13 0.05 0.00 -0.10 -0.04 0.97 0.88 2afaC1 VAL 392 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 2afaC1 ILE 393 H 0.12 0.40 0.15 -0.55 8.25 8.38 2afaC1 ILE 393 HA 0.10 0.05 0.33 -0.75 4.18 3.91 2afaC1 ILE 393 HB 0.18 0.24 0.16 -0.04 1.89 2.43 2afaC1 ILE 393 HG12 0.19 -0.00 0.01 -0.04 1.49 1.64 2afaC1 ILE 393 HG13 0.23 -0.03 0.02 -0.04 1.21 1.38 2afaC1 ILE 393 HG23 0.22 0.00 -0.15 -0.04 0.93 0.97 2afaC1 ILE 393 HD13 0.18 -0.02 0.02 -0.04 0.88 1.02 2afaC1 PRO 394 HA -2.05 0.11 0.37 -0.51 4.44 2.36 2afaC1 PRO 394 HB2 0.13 0.04 -0.19 -0.04 2.28 2.22 2afaC1 PRO 394 HB3 -0.12 -0.08 0.02 -0.04 2.02 1.80 2afaC1 PRO 394 HG2 0.52 0.21 -0.11 -0.04 2.03 2.61 2afaC1 PRO 394 HG3 0.08 0.03 -0.03 -0.04 2.03 2.06 2afaC1 PRO 394 HD2 0.15 0.03 -0.76 -0.04 3.68 3.06 2afaC1 PRO 394 HD3 0.14 0.21 -0.23 -0.04 3.65 3.72 2afaC1 ARG 395 H -0.06 0.56 -0.70 -0.55 8.46 7.71 2afaC1 ARG 395 HA 0.03 0.04 0.73 -0.75 4.34 4.38 2afaC1 ARG 395 HB2 0.03 0.19 0.06 -0.04 1.90 2.14 2afaC1 ARG 395 HB3 0.04 -0.20 0.17 -0.04 1.80 1.77 2afaC1 ARG 395 HG2 0.04 -0.12 -0.08 -0.04 1.67 1.48 2afaC1 ARG 395 HG3 0.04 0.04 -0.19 -0.04 1.67 1.52 2afaC1 ARG 395 HD2 0.00 0.03 0.04 -0.04 3.22 3.25 2afaC1 ARG 395 HD3 0.02 0.04 0.05 -0.04 3.22 3.29 2afaC1 LEU 396 H -0.01 0.53 -0.20 -0.55 8.37 8.14 2afaC1 LEU 396 HA 0.09 0.18 0.92 -0.75 4.35 4.79 2afaC1 LEU 396 HB2 0.11 0.01 -0.03 -0.04 1.64 1.69 2afaC1 LEU 396 HB3 0.10 0.11 -0.05 -0.04 1.64 1.75 2afaC1 LEU 396 HG 0.05 -0.06 -0.42 -0.04 1.64 1.18 2afaC1 LEU 396 HD13 0.07 -0.02 -0.18 -0.04 0.93 0.75 2afaC1 LEU 396 HD23 0.06 0.03 -0.38 -0.04 0.89 0.55 2afaC1 PRO 397 HA 0.12 0.05 0.47 -0.51 4.44 4.58 2afaC1 PRO 397 HB2 0.06 -0.02 0.08 -0.04 2.28 2.37 2afaC1 PRO 397 HB3 0.06 -0.01 0.09 -0.04 2.02 2.13 2afaC1 PRO 397 HG2 0.07 0.12 -0.14 -0.04 2.03 2.04 2afaC1 PRO 397 HG3 0.06 0.04 0.05 -0.04 2.03 2.14 2afaC1 PRO 397 HD2 0.08 0.08 0.13 -0.04 3.68 3.92 2afaC1 PRO 397 HD3 0.08 0.11 0.12 -0.04 3.65 3.92 2afaC1 LEU 398 H 0.05 0.09 0.10 -0.55 8.37 8.06 2afaC1 LEU 398 HA 0.26 0.15 0.45 -0.75 4.35 4.47 2afaC1 LEU 398 HB2 0.02 -0.03 0.03 -0.04 1.64 1.62 2afaC1 LEU 398 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.58 2afaC1 LEU 398 HG -0.09 -0.02 -0.01 -0.04 1.64 1.48 2afaC1 LEU 398 HD13 -0.23 0.01 -0.05 -0.04 0.93 0.63 2afaC1 LEU 398 HD23 -0.12 0.02 -0.14 -0.04 0.89 0.61 2afaC1 ALA 399 H 0.08 0.13 -0.20 -0.55 8.40 7.87 2afaC1 ALA 399 HA 0.10 0.02 0.58 -0.75 4.34 4.28 2afaC1 ALA 399 HB3 0.07 -0.02 -0.21 -0.04 1.41 1.21 2afaC1 PRO 400 HA 0.09 0.03 0.29 -0.51 4.44 4.34 2afaC1 PRO 400 HB2 0.03 -0.06 0.03 -0.04 2.28 2.24 2afaC1 PRO 400 HB3 0.06 0.05 0.07 -0.04 2.02 2.15 2afaC1 PRO 400 HG2 0.04 0.03 -0.22 -0.04 2.03 1.84 2afaC1 PRO 400 HG3 0.03 0.08 -0.10 -0.04 2.03 2.00 2afaC1 PRO 400 HD2 0.05 0.15 0.42 -0.04 3.68 4.26 2afaC1 PRO 400 HD3 0.05 0.07 0.00 -0.04 3.65 3.74 2afaC1 GLY 401 H 0.03 0.06 0.04 -0.55 8.43 8.01 2afaC1 GLY 401 HA2 -0.13 0.18 0.25 -0.51 4.01 3.79 2afaC1 GLY 401 HA3 -0.05 -0.05 0.26 -0.51 4.01 3.66 2afaC1 LEU 402 H -0.05 0.10 0.07 -0.55 8.37 7.94 2afaC1 LEU 402 HA 0.07 0.15 0.26 -0.75 4.35 4.08 2afaC1 LEU 402 HB2 0.12 0.05 0.09 -0.04 1.64 1.85 2afaC1 LEU 402 HB3 0.17 -0.12 0.13 -0.04 1.64 1.79 2afaC1 LEU 402 HG 0.09 0.03 -0.25 -0.04 1.64 1.47 2afaC1 LEU 402 HD13 0.10 0.01 -0.13 -0.04 0.93 0.87 2afaC1 LEU 402 HD23 0.28 -0.01 -0.07 -0.04 0.89 1.06 2afaC1 ALA 403 H 0.11 0.05 -0.04 -0.55 8.40 7.97 2afaC1 ALA 403 HA 0.01 0.05 0.35 -0.75 4.34 4.00 2afaC1 ALA 403 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 2afaC1 PRO 404 HA -0.00 0.08 0.35 -0.51 4.44 4.35 2afaC1 PRO 404 HB2 0.01 0.05 -0.11 -0.04 2.28 2.19 2afaC1 PRO 404 HB3 -0.02 0.08 -0.03 -0.04 2.02 2.01 2afaC1 PRO 404 HG2 -0.01 -0.08 -0.03 -0.04 2.03 1.88 2afaC1 PRO 404 HG3 -0.02 0.11 -0.07 -0.04 2.03 2.01 2afaC1 PRO 404 HD2 0.02 -0.04 -0.60 -0.04 3.68 3.02 2afaC1 PRO 404 HD3 0.03 0.02 -0.04 -0.04 3.65 3.62 2afaC1 ALA 405 H 0.03 0.81 -0.31 -0.55 8.40 8.38 2afaC1 ALA 405 HA 0.03 0.00 0.30 -0.75 4.34 3.92 2afaC1 ALA 405 HB3 0.05 0.06 -0.09 -0.04 1.41 1.38 2afaC1 VAL 406 H 0.03 0.52 -0.12 -0.55 8.24 8.12 2afaC1 VAL 406 HA 0.03 -0.08 0.39 -0.75 4.13 3.72 2afaC1 VAL 406 HB 0.02 0.07 0.15 -0.04 2.12 2.32 2afaC1 VAL 406 HG13 0.03 0.03 -0.05 -0.04 0.97 0.94 2afaC1 VAL 406 HG23 0.04 0.04 -0.02 -0.04 0.95 0.97 2afaC1 ALA 407 H 0.01 0.57 -0.06 -0.55 8.40 8.38 2afaC1 ALA 407 HA 0.01 0.05 0.44 -0.75 4.34 4.08 2afaC1 ALA 407 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2afaC1 ALA 408 H 0.02 0.34 -0.48 -0.55 8.40 7.73 2afaC1 ALA 408 HA 0.01 0.04 0.58 -0.75 4.34 4.22 2afaC1 ALA 408 HB3 0.02 -0.02 0.10 -0.04 1.41 1.47 2afaC1 GLY 409 H 0.02 0.53 -0.44 -0.55 8.43 7.99 2afaC1 GLY 409 HA2 0.02 0.06 0.36 -0.51 4.01 3.93 2afaC1 GLY 409 HA3 0.02 0.01 0.49 -0.51 4.01 4.02 2afaC1 LEU 410 H 0.03 0.55 -0.01 -0.55 8.37 8.40 2afaC1 LEU 410 HA 0.04 0.16 0.63 -0.75 4.35 4.42 2afaC1 LEU 410 HB2 0.05 -0.00 -0.04 -0.04 1.64 1.60 2afaC1 LEU 410 HB3 0.05 -0.09 0.14 -0.04 1.64 1.69 2afaC1 LEU 410 HG 0.03 0.08 -0.13 -0.04 1.64 1.59 2afaC1 LEU 410 HD13 0.04 -0.03 0.02 -0.04 0.93 0.92 2afaC1 LEU 410 HD23 0.03 0.00 -0.12 -0.04 0.89 0.76 2afaC1 LEU 411 H 0.04 0.11 -0.29 -0.55 8.37 7.68 2afaC1 LEU 411 HA 0.05 0.09 0.37 -0.75 4.35 4.10 2afaC1 LEU 411 HB2 0.04 0.03 0.08 -0.04 1.64 1.74 2afaC1 LEU 411 HB3 0.03 0.02 0.02 -0.04 1.64 1.67 2afaC1 LEU 411 HG 0.03 -0.04 -0.07 -0.04 1.64 1.53 2afaC1 LEU 411 HD13 0.04 0.00 -0.05 -0.04 0.93 0.89 2afaC1 LEU 411 HD23 0.04 0.01 -0.05 -0.04 0.89 0.84 2afaC1 ASP 412 H 0.05 0.54 0.34 -0.55 8.40 8.79 2afaC1 ASP 412 HA 0.07 -0.04 0.36 -0.75 4.63 4.26 2afaC1 ASP 412 HB2 0.04 0.26 -0.13 -0.04 2.71 2.84 2afaC1 ASP 412 HB3 0.05 -0.12 0.14 -0.04 2.70 2.73 2afaC1 ILE 413 H 0.06 0.62 -0.47 -0.55 8.25 7.91 2afaC1 ILE 413 HA 0.05 0.05 0.24 -0.75 4.18 3.77 2afaC1 ILE 413 HB 0.05 0.08 0.10 -0.04 1.89 2.08 2afaC1 ILE 413 HG12 0.04 -0.04 -0.15 -0.04 1.49 1.30 2afaC1 ILE 413 HG13 0.04 -0.01 0.07 -0.04 1.21 1.26 2afaC1 ILE 413 HG23 0.06 0.01 0.00 -0.04 0.93 0.96 2afaC1 ILE 413 HD13 0.04 -0.00 0.00 -0.04 0.88 0.87 2afaC1 ASN 414 H 0.08 0.08 -0.30 -0.55 8.53 7.84 2afaC1 ASN 414 HA 0.07 0.16 0.60 -0.75 4.76 4.84 2afaC1 ASN 414 HB2 0.12 -0.02 -0.08 -0.04 2.88 2.86 2afaC1 ASN 414 HB3 0.10 -0.03 0.06 -0.04 2.79 2.89 2afaC1 ASN 414 HD21 0.06 -0.03 -0.06 -0.04 7.03 6.97 2afaC1 ASN 414 HD22 0.12 0.03 -0.15 -0.04 7.74 7.70 2afaC1 ALA 415 H 0.08 0.40 -0.49 -0.55 8.40 7.85 2afaC1 ALA 415 HA 0.11 0.35 0.44 -0.75 4.34 4.48 2afaC1 ALA 415 HB3 0.09 -0.03 -0.13 -0.04 1.41 1.29