REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rfa_1_A DATA FIRST_RESID 55 DATA SEQUENCE SNTIRVFLPN KQRTVVNVRN GMSLHDCLMK ALKVRGLQPE CCAVFRLLHE DATA SEQUENCE HKGKKARLDW NTDAASLIGE ELQVDFLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 S HA 0.000 4.481 4.470 0.019 0.000 0.000 55 S C 0.000 174.613 174.600 0.022 0.000 0.000 55 S CA 0.000 58.213 58.200 0.021 0.000 0.000 55 S CB 0.000 63.216 63.200 0.027 0.000 0.000 56 N N 0.083 118.798 118.700 0.024 0.000 2.073 56 N HA 0.234 4.989 4.740 0.025 0.000 0.227 56 N C -1.786 173.741 175.510 0.028 0.000 1.367 56 N CA -0.022 53.042 53.050 0.024 0.000 0.775 56 N CB 1.391 39.890 38.487 0.020 0.000 1.234 56 N HN 0.139 8.534 8.380 0.025 0.000 0.512 57 T N -2.660 111.914 114.554 0.033 0.000 2.906 57 T HA 0.911 5.433 4.350 0.036 -0.150 0.295 57 T C -2.017 172.712 174.700 0.049 0.000 1.061 57 T CA -1.175 60.947 62.100 0.037 0.000 1.000 57 T CB 2.909 71.797 68.868 0.034 0.000 1.103 57 T HN -0.620 7.640 8.240 0.033 0.000 0.486 58 I N -2.145 118.459 120.570 0.056 0.000 3.093 58 I HA 0.531 4.871 4.170 0.082 -0.120 0.308 58 I C -2.151 174.018 176.117 0.087 0.000 1.303 58 I CA -1.407 59.938 61.300 0.074 0.000 0.975 58 I CB 4.459 42.499 38.000 0.068 0.000 1.286 58 I HN 0.833 9.074 8.210 0.052 0.000 0.459 59 R N 0.080 120.658 120.500 0.130 0.000 2.720 59 R HA 0.754 5.287 4.340 0.089 -0.140 0.272 59 R C -0.774 175.641 176.300 0.191 0.000 0.991 59 R CA -1.823 54.371 56.100 0.158 0.000 1.010 59 R CB 2.410 32.881 30.300 0.284 0.000 1.141 59 R HN -0.120 8.239 8.270 0.148 0.000 0.494 60 V N 0.898 120.899 119.914 0.144 0.000 2.447 60 V HA 0.195 4.556 4.120 0.221 -0.109 0.292 60 V C -1.795 174.385 176.094 0.145 0.000 1.021 60 V CA -0.917 61.484 62.300 0.168 0.000 0.850 60 V CB 0.889 32.773 31.823 0.101 0.000 1.005 60 V HN 0.778 8.882 8.190 0.035 0.107 0.426 61 F N 7.235 127.194 119.950 0.015 0.000 2.399 61 F HA 0.320 5.016 4.527 0.015 -0.160 0.334 61 F C -0.740 175.070 175.800 0.017 0.000 1.097 61 F CA -0.940 57.066 58.000 0.010 0.000 1.076 61 F CB 2.504 41.499 39.000 -0.008 0.000 1.162 61 F HN 0.591 9.068 8.300 0.498 0.121 0.495 62 L N 1.469 122.792 121.223 0.165 0.000 2.448 62 L HA 0.339 4.750 4.340 0.119 0.000 0.258 62 L C -1.019 175.922 176.870 0.119 0.000 1.104 62 L CA -1.972 52.937 54.840 0.115 0.000 0.800 62 L CB -0.028 42.072 42.059 0.068 0.000 1.241 62 L HN 0.631 8.839 8.230 0.111 0.089 0.472 63 P HA 0.200 4.670 4.420 0.083 0.000 0.240 63 P C -1.009 176.346 177.300 0.092 0.000 1.190 63 P CA 1.012 64.171 63.100 0.097 0.000 0.781 63 P CB 0.476 32.245 31.700 0.115 0.000 0.931 64 N N -3.454 115.295 118.700 0.081 0.000 2.322 64 N HA -0.136 4.644 4.740 0.067 0.000 0.216 64 N C -0.913 174.636 175.510 0.064 0.000 1.144 64 N CA -0.040 53.050 53.050 0.066 0.000 0.830 64 N CB -0.613 37.906 38.487 0.053 0.000 1.034 64 N HN -0.184 8.232 8.380 0.080 0.012 0.484 65 K N -5.733 114.720 120.400 0.087 0.000 3.467 65 K HA -0.342 4.063 4.320 0.142 0.000 0.309 65 K C -0.767 175.891 176.600 0.097 0.000 1.350 65 K CA 1.045 57.396 56.287 0.107 0.000 0.934 65 K CB -2.897 29.651 32.500 0.080 0.000 1.312 65 K HN -0.097 8.005 8.250 0.097 0.206 0.461 66 Q N -1.250 118.579 119.800 0.048 0.000 2.189 66 Q HA -0.029 4.282 4.340 -0.048 0.000 0.193 66 Q C -0.825 175.064 176.000 -0.185 0.000 1.034 66 Q CA 0.153 55.930 55.803 -0.042 0.000 1.062 66 Q CB 1.801 30.516 28.738 -0.039 0.000 1.118 66 Q HN -0.112 8.072 8.270 0.052 0.118 0.569 67 R N -4.933 115.365 120.500 -0.337 0.000 2.716 67 R HA 0.603 4.672 4.340 -0.790 -0.203 0.271 67 R C -1.075 175.000 176.300 -0.375 0.000 1.028 67 R CA -1.079 54.602 56.100 -0.698 0.000 0.883 67 R CB 2.996 32.510 30.300 -1.310 0.000 1.250 67 R HN 0.292 8.427 8.270 -0.224 0.000 0.465 68 T N -1.831 112.525 114.554 -0.329 0.000 2.676 68 T HA 0.126 4.388 4.350 -0.148 0.000 0.308 68 T C -2.635 172.010 174.700 -0.091 0.000 1.740 68 T CA -0.497 61.510 62.100 -0.155 0.000 0.982 68 T CB 2.519 71.337 68.868 -0.083 0.000 1.724 68 T HN -0.224 7.761 8.240 -0.426 0.000 0.497 69 V N 3.116 123.007 119.914 -0.039 0.000 2.715 69 V HA 0.738 5.007 4.120 0.019 -0.137 0.310 69 V C -1.862 174.240 176.094 0.012 0.000 1.054 69 V CA -2.511 59.790 62.300 0.000 0.000 0.928 69 V CB 2.437 34.264 31.823 0.007 0.000 1.007 69 V HN 0.127 8.295 8.190 -0.038 0.000 0.437 70 V N -0.134 119.798 119.914 0.030 0.000 3.078 70 V HA 0.384 4.518 4.120 0.024 0.000 0.311 70 V C -2.734 173.381 176.094 0.034 0.000 1.138 70 V CA -2.911 59.409 62.300 0.032 0.000 1.007 70 V CB 3.225 35.074 31.823 0.043 0.000 1.045 70 V HN 1.043 9.257 8.190 0.040 0.000 0.432 71 N N 0.726 119.444 118.700 0.031 0.000 2.370 71 N HA 0.565 5.466 4.740 0.031 -0.142 0.303 71 N C -0.709 174.821 175.510 0.032 0.000 1.103 71 N CA -1.013 52.055 53.050 0.029 0.000 0.848 71 N CB 2.605 41.105 38.487 0.023 0.000 1.235 71 N HN -0.015 8.382 8.380 0.029 0.000 0.496 72 V N 1.608 121.541 119.914 0.032 0.000 2.427 72 V HA 0.113 4.255 4.120 0.038 0.000 0.286 72 V C -0.258 175.852 176.094 0.028 0.000 1.034 72 V CA -0.561 61.759 62.300 0.033 0.000 0.893 72 V CB 1.212 33.056 31.823 0.034 0.000 0.982 72 V HN 0.564 8.772 8.190 0.030 0.000 0.452 73 R N 6.237 126.754 120.500 0.027 0.000 3.173 73 R HA 0.272 4.624 4.340 0.020 0.000 0.225 73 R C -1.220 175.093 176.300 0.022 0.000 1.587 73 R CA -2.214 53.899 56.100 0.022 0.000 1.033 73 R CB 2.164 32.476 30.300 0.021 0.000 1.804 73 R HN 0.331 8.619 8.270 0.031 0.000 0.526 74 N N -1.230 117.481 118.700 0.019 0.000 2.479 74 N HA -0.013 4.738 4.740 0.020 0.000 0.285 74 N C 0.040 175.562 175.510 0.019 0.000 1.075 74 N CA -0.498 52.563 53.050 0.018 0.000 0.967 74 N CB 0.793 39.289 38.487 0.014 0.000 1.137 74 N HN -0.232 8.158 8.380 0.016 0.000 0.472 75 G N 5.464 114.277 108.800 0.021 0.000 2.452 75 G HA2 -0.330 3.643 3.960 0.023 0.000 0.275 75 G HA3 -0.330 3.641 3.960 0.018 0.000 0.275 75 G C -0.868 174.050 174.900 0.029 0.000 1.131 75 G CA 0.203 45.316 45.100 0.022 0.000 1.031 75 G HN 0.463 8.766 8.290 0.021 0.000 0.511 76 M N -0.952 118.670 119.600 0.037 0.000 2.368 76 M HA 0.243 4.751 4.480 0.047 0.000 0.146 76 M C -0.940 175.399 176.300 0.065 0.000 1.502 76 M CA -0.553 54.776 55.300 0.049 0.000 1.424 76 M CB 0.995 33.623 32.600 0.047 0.000 0.768 76 M HN -0.147 8.164 8.290 0.035 0.000 0.541 77 S N -1.850 113.893 115.700 0.073 0.000 3.155 77 S HA -0.254 4.453 4.470 0.086 -0.185 0.857 77 S C 0.455 175.143 174.600 0.147 0.000 1.046 77 S CA 0.385 58.645 58.200 0.099 0.000 1.228 77 S CB 0.527 63.789 63.200 0.105 0.000 0.867 77 S HN -0.465 7.880 8.310 0.058 0.000 0.250 78 L N 3.787 125.118 121.223 0.180 0.000 1.978 78 L HA -0.450 4.003 4.340 0.188 0.000 0.218 78 L C 1.564 178.698 176.870 0.440 0.000 1.075 78 L CA 3.911 58.910 54.840 0.265 0.000 0.767 78 L CB -0.776 41.403 42.059 0.200 0.000 0.890 78 L HN 0.217 8.523 8.230 0.128 0.001 0.434 79 H N -0.830 118.466 119.070 0.377 0.000 2.293 79 H HA -0.337 3.998 4.556 -0.368 0.000 0.300 79 H C 2.571 177.866 175.328 -0.054 0.000 1.082 79 H CA 4.305 60.316 56.048 -0.061 0.000 1.308 79 H CB -0.391 29.216 29.762 -0.258 0.000 1.375 79 H HN 0.207 8.686 8.280 0.535 0.122 0.495 80 D N -1.212 119.275 120.400 0.145 0.000 2.317 80 D HA -0.087 4.560 4.640 0.011 0.000 0.211 80 D C 2.262 178.606 176.300 0.073 0.000 0.966 80 D CA 3.665 57.701 54.000 0.060 0.000 0.876 80 D CB -0.373 40.452 40.800 0.041 0.000 0.927 80 D HN 0.175 8.650 8.370 0.175 0.000 0.519 81 C N -0.461 118.909 119.300 0.116 0.000 2.533 81 C HA -0.025 4.479 4.460 0.073 0.000 0.272 81 C C 0.479 175.538 174.990 0.114 0.000 1.371 81 C CA 2.141 61.220 59.018 0.101 0.000 1.758 81 C CB -0.618 27.185 27.740 0.104 0.000 1.972 81 C HN 0.839 8.951 8.230 0.147 0.206 0.522 82 L N -0.160 121.159 121.223 0.161 0.000 2.515 82 L HA 0.086 4.513 4.340 0.144 0.000 0.223 82 L C 1.023 177.962 176.870 0.115 0.000 1.079 82 L CA 1.645 56.590 54.840 0.175 0.000 0.857 82 L CB 0.191 42.447 42.059 0.328 0.000 1.050 82 L HN 0.631 8.790 8.230 0.209 0.197 0.476 83 M N -0.459 119.184 119.600 0.073 0.000 2.630 83 M HA -0.312 4.173 4.480 0.009 0.000 0.254 83 M C 0.319 176.629 176.300 0.017 0.000 1.092 83 M CA 2.900 58.209 55.300 0.014 0.000 1.087 83 M CB -0.584 31.997 32.600 -0.031 0.000 1.453 83 M HN 0.666 8.893 8.290 0.090 0.117 0.509 84 K N -1.824 118.598 120.400 0.037 0.000 1.980 84 K HA -0.250 4.081 4.320 0.019 0.000 0.208 84 K C 1.717 178.338 176.600 0.034 0.000 1.043 84 K CA 2.822 59.128 56.287 0.031 0.000 0.938 84 K CB -0.472 32.051 32.500 0.038 0.000 0.724 84 K HN -0.626 7.555 8.250 0.050 0.099 0.438 85 A N -0.366 122.485 122.820 0.052 0.000 1.851 85 A HA -0.314 4.027 4.320 0.036 0.000 0.216 85 A C 2.241 179.852 177.584 0.045 0.000 1.195 85 A CA 3.115 55.182 52.037 0.051 0.000 0.622 85 A CB -0.572 18.475 19.000 0.077 0.000 0.831 85 A HN -0.533 7.632 8.150 0.062 0.022 0.444 86 L N -3.401 117.858 121.223 0.060 0.000 2.217 86 L HA -0.322 4.052 4.340 0.056 0.000 0.211 86 L C 2.360 179.249 176.870 0.032 0.000 1.107 86 L CA 2.749 57.622 54.840 0.055 0.000 0.783 86 L CB -0.597 41.506 42.059 0.074 0.000 0.919 86 L HN 0.735 8.898 8.230 0.076 0.112 0.442 87 K N 0.921 121.334 120.400 0.021 0.000 2.032 87 K HA -0.303 4.018 4.320 0.002 0.000 0.209 87 K C 2.415 179.020 176.600 0.009 0.000 1.048 87 K CA 3.046 59.337 56.287 0.008 0.000 0.927 87 K CB -0.394 32.108 32.500 0.003 0.000 0.712 87 K HN -0.459 7.806 8.250 0.025 0.000 0.441 88 V N -1.702 118.219 119.914 0.012 0.000 2.490 88 V HA -0.349 3.774 4.120 0.005 0.000 0.250 88 V C 2.028 178.127 176.094 0.009 0.000 1.061 88 V CA 3.075 65.380 62.300 0.009 0.000 1.064 88 V CB -0.061 31.767 31.823 0.009 0.000 0.670 88 V HN -0.192 8.007 8.190 0.015 0.000 0.461 89 R N -2.552 117.957 120.500 0.014 0.000 2.140 89 R HA 0.022 4.367 4.340 0.009 0.000 0.213 89 R C 0.911 177.220 176.300 0.016 0.000 1.059 89 R CA 0.459 56.568 56.100 0.015 0.000 1.000 89 R CB 0.838 31.151 30.300 0.023 0.000 0.910 89 R HN -0.458 7.742 8.270 0.020 0.081 0.455 90 G N -1.485 107.326 108.800 0.017 0.000 2.151 90 G HA2 -0.324 3.642 3.960 0.009 0.000 0.156 90 G HA3 -0.324 3.644 3.960 0.013 0.000 0.156 90 G C -1.064 173.848 174.900 0.021 0.000 1.017 90 G CA -0.096 45.013 45.100 0.014 0.000 0.686 90 G HN 0.215 8.312 8.290 0.018 0.203 0.503 91 L N -1.057 120.184 121.223 0.029 0.000 2.299 91 L HA 0.554 4.919 4.340 0.041 0.000 0.268 91 L C -1.808 175.081 176.870 0.033 0.000 1.012 91 L CA -1.204 53.661 54.840 0.042 0.000 0.816 91 L CB 3.575 45.673 42.059 0.065 0.000 1.355 91 L HN 0.078 8.195 8.230 0.029 0.130 0.457 92 Q N -3.682 116.143 119.800 0.042 0.000 2.423 92 Q HA 0.545 4.878 4.340 -0.011 0.000 0.278 92 Q C -2.596 173.435 176.000 0.051 0.000 1.097 92 Q CA -2.194 53.617 55.803 0.014 0.000 0.809 92 Q CB 1.331 30.063 28.738 -0.011 0.000 1.391 92 Q HN 0.342 8.648 8.270 0.061 0.000 0.428 93 P HA 0.314 4.893 4.420 0.264 0.000 0.272 93 P C 0.488 177.813 177.300 0.043 0.000 1.276 93 P CA 0.443 63.577 63.100 0.056 0.000 0.871 93 P CB 0.618 32.173 31.700 -0.241 0.000 1.313 94 E N -0.624 119.547 120.200 -0.048 0.000 2.268 94 E HA -0.185 4.096 4.350 -0.115 0.000 0.195 94 E C 0.384 177.045 176.600 0.102 0.000 0.995 94 E CA 2.611 58.975 56.400 -0.061 0.000 0.836 94 E CB -0.682 28.938 29.700 -0.134 0.000 0.763 94 E HN 0.470 8.730 8.360 -0.113 0.032 0.491 95 C N -0.959 118.425 119.300 0.140 0.000 2.778 95 C HA 0.139 4.690 4.460 0.152 0.000 0.294 95 C C -1.314 173.814 174.990 0.230 0.000 1.331 95 C CA -1.318 57.797 59.018 0.161 0.000 1.741 95 C CB -1.148 26.660 27.740 0.114 0.000 2.106 95 C HN -0.039 8.230 8.230 0.117 0.031 0.603 96 C N -1.164 118.337 119.300 0.335 0.000 2.913 96 C HA 0.289 4.969 4.460 0.250 -0.070 0.322 96 C C -2.495 172.694 174.990 0.332 0.000 1.292 96 C CA -1.304 57.907 59.018 0.322 0.000 1.649 96 C CB 4.637 32.578 27.740 0.335 0.000 2.139 96 C HN -0.237 8.044 8.230 0.391 0.184 0.475 97 A N -0.036 122.818 122.820 0.058 0.000 2.342 97 A HA 0.393 4.417 4.320 -0.493 0.000 0.323 97 A C -2.446 174.930 177.584 -0.347 0.000 1.125 97 A CA -1.375 50.479 52.037 -0.305 0.000 0.785 97 A CB 2.253 20.980 19.000 -0.454 0.000 1.221 97 A HN 0.626 8.657 8.150 0.066 0.159 0.463 98 V N 2.882 122.323 119.914 -0.788 0.000 2.834 98 V HA 0.820 5.009 4.120 -0.105 -0.131 0.313 98 V C -1.833 173.990 176.094 -0.452 0.000 1.060 98 V CA -2.427 59.579 62.300 -0.490 0.000 0.989 98 V CB 2.660 34.025 31.823 -0.764 0.000 1.041 98 V HN 0.255 7.659 8.190 -1.309 0.000 0.459 99 F N 3.894 123.673 119.950 -0.286 0.000 2.662 99 F HA 0.575 5.048 4.527 -0.242 -0.091 0.312 99 F C -2.043 173.650 175.800 -0.178 0.000 1.113 99 F CA -1.217 56.645 58.000 -0.230 0.000 0.951 99 F CB 5.148 44.025 39.000 -0.205 0.000 1.344 99 F HN 0.943 9.310 8.300 0.113 0.000 0.462 100 R N 0.710 121.263 120.500 0.089 0.000 2.540 100 R HA 0.606 5.033 4.340 -0.081 -0.136 0.287 100 R C -1.399 174.840 176.300 -0.102 0.000 0.980 100 R CA -1.577 54.500 56.100 -0.038 0.000 0.966 100 R CB 3.272 33.545 30.300 -0.044 0.000 1.106 100 R HN 1.074 9.307 8.270 0.148 0.126 0.480 101 L N 2.432 123.469 121.223 -0.310 0.000 2.479 101 L HA 0.084 4.258 4.340 -0.277 0.000 0.248 101 L C -0.819 175.819 176.870 -0.386 0.000 1.205 101 L CA -0.682 53.932 54.840 -0.377 0.000 0.817 101 L CB 1.137 42.892 42.059 -0.507 0.000 1.162 101 L HN 0.340 8.343 8.230 -0.379 0.000 0.486 102 L N -5.138 115.906 121.223 -0.297 0.000 2.375 102 L HA 0.069 3.951 4.340 -0.764 0.000 0.276 102 L C -0.416 176.240 176.870 -0.356 0.000 1.162 102 L CA -0.682 53.923 54.840 -0.392 0.000 0.991 102 L CB -2.198 39.788 42.059 -0.121 0.000 1.315 102 L HN 0.122 8.207 8.230 -0.240 0.000 0.431 103 H N 1.980 120.725 119.070 -0.543 0.000 2.592 103 H HA 0.051 4.465 4.556 -0.237 0.000 0.265 103 H C 0.161 175.293 175.328 -0.326 0.000 0.955 103 H CA 0.459 56.314 56.048 -0.322 0.000 1.175 103 H CB 1.145 30.786 29.762 -0.201 0.000 1.433 103 H HN -0.266 7.632 8.280 -0.592 0.027 0.537 104 E N -3.177 116.753 120.200 -0.449 0.000 3.085 104 E HA 0.068 4.362 4.350 -0.092 0.000 0.179 104 E C -1.682 174.874 176.600 -0.072 0.000 0.951 104 E CA 0.118 56.408 56.400 -0.184 0.000 1.326 104 E CB 0.680 30.374 29.700 -0.010 0.000 1.043 104 E HN 0.325 7.984 8.360 -1.117 0.031 0.457 105 H N -2.184 116.885 119.070 -0.002 0.000 2.977 105 H HA 0.332 4.880 4.556 -0.013 0.000 0.350 105 H C -1.381 173.932 175.328 -0.026 0.000 1.238 105 H CA -1.602 54.435 56.048 -0.018 0.000 1.124 105 H CB 2.000 31.744 29.762 -0.030 0.000 1.866 105 H HN -0.536 7.510 8.280 -0.390 0.000 0.550 106 K N -0.962 119.503 120.400 0.108 0.000 2.507 106 K HA 0.162 4.489 4.320 0.012 0.000 0.251 106 K C 0.133 176.749 176.600 0.028 0.000 0.943 106 K CA -0.407 55.902 56.287 0.037 0.000 0.794 106 K CB 1.361 33.871 32.500 0.017 0.000 1.188 106 K HN 0.259 8.575 8.250 0.111 0.000 0.428 107 G N 2.171 110.971 108.800 0.001 0.000 2.176 107 G HA2 -0.353 3.593 3.960 -0.025 0.000 0.253 107 G HA3 -0.353 3.604 3.960 -0.005 0.000 0.253 107 G C -0.795 174.090 174.900 -0.024 0.000 0.979 107 G CA 0.298 45.390 45.100 -0.013 0.000 0.641 107 G HN 0.145 8.428 8.290 -0.012 0.000 0.530 108 K N -1.058 119.334 120.400 -0.014 0.000 2.550 108 K HA 0.104 4.374 4.320 -0.083 0.000 0.252 108 K C -2.112 174.478 176.600 -0.017 0.000 0.943 108 K CA -0.915 55.346 56.287 -0.043 0.000 0.806 108 K CB 3.091 35.566 32.500 -0.042 0.000 1.289 108 K HN -0.458 7.764 8.250 0.023 0.042 0.435 109 K N 0.938 121.245 120.400 -0.155 0.000 2.087 109 K HA -0.021 4.310 4.320 0.019 0.000 0.255 109 K C -0.641 175.981 176.600 0.036 0.000 0.988 109 K CA -0.845 55.359 56.287 -0.138 0.000 0.915 109 K CB 1.452 33.581 32.500 -0.617 0.000 1.043 109 K HN -0.052 8.044 8.250 -0.258 0.000 0.457 110 A N 2.476 125.375 122.820 0.132 0.000 2.309 110 A HA 0.160 4.438 4.320 -0.070 0.000 0.290 110 A C -1.460 176.247 177.584 0.204 0.000 1.206 110 A CA -0.471 51.609 52.037 0.072 0.000 0.850 110 A CB 1.083 20.124 19.000 0.068 0.000 1.118 110 A HN 1.045 9.167 8.150 0.140 0.112 0.523 111 R N 5.014 125.576 120.500 0.102 0.000 2.457 111 R HA 0.195 4.258 4.340 -0.463 0.000 0.284 111 R C -1.701 174.416 176.300 -0.305 0.000 1.024 111 R CA -0.672 55.282 56.100 -0.243 0.000 1.025 111 R CB 1.416 31.460 30.300 -0.427 0.000 1.063 111 R HN 0.306 8.584 8.270 0.014 0.000 0.493 112 L N 2.548 123.487 121.223 -0.473 0.000 2.171 112 L HA 0.283 4.482 4.340 -0.235 0.000 0.253 112 L C -1.634 174.988 176.870 -0.412 0.000 1.054 112 L CA -1.638 52.994 54.840 -0.347 0.000 0.927 112 L CB 3.293 45.168 42.059 -0.307 0.000 1.513 112 L HN -0.312 7.486 8.230 -0.720 0.000 0.471 113 D N -1.279 118.941 120.400 -0.300 0.000 2.228 113 D HA 0.229 4.700 4.640 -0.281 0.000 0.247 113 D C -0.114 176.042 176.300 -0.240 0.000 0.995 113 D CA -1.308 52.550 54.000 -0.237 0.000 0.903 113 D CB 2.406 43.149 40.800 -0.096 0.000 1.205 113 D HN -0.248 7.986 8.370 -0.227 0.000 0.459 114 W N 2.115 123.299 121.300 -0.195 0.000 3.077 114 W HA -0.010 4.438 4.660 -0.353 0.000 0.245 114 W C -0.074 176.368 176.519 -0.128 0.000 1.316 114 W CA 0.473 57.631 57.345 -0.312 0.000 1.537 114 W CB 0.426 29.608 29.460 -0.463 0.000 1.131 114 W HN 0.560 8.647 8.180 -0.156 0.000 0.695 115 N N -1.937 116.874 118.700 0.184 0.000 2.299 115 N HA 0.266 5.119 4.740 0.189 0.000 0.246 115 N C -0.533 175.024 175.510 0.078 0.000 1.254 115 N CA -0.737 52.401 53.050 0.147 0.000 0.879 115 N CB 1.867 40.419 38.487 0.109 0.000 1.214 115 N HN 0.101 8.914 8.380 0.109 -0.368 0.510 116 T N 2.646 117.223 114.554 0.039 0.000 2.900 116 T HA -0.093 4.252 4.350 -0.008 0.000 0.307 116 T C -0.740 173.970 174.700 0.016 0.000 1.065 116 T CA 0.965 63.060 62.100 -0.009 0.000 1.105 116 T CB 0.964 69.786 68.868 -0.076 0.000 0.979 116 T HN -0.201 7.903 8.240 0.029 0.154 0.544 117 D N 3.693 124.097 120.400 0.007 0.000 2.383 117 D HA -0.073 4.582 4.640 0.026 0.000 0.245 117 D C 0.763 177.071 176.300 0.013 0.000 1.263 117 D CA 0.107 54.116 54.000 0.016 0.000 0.936 117 D CB -1.568 39.239 40.800 0.012 0.000 1.053 117 D HN 0.235 8.605 8.370 -0.001 0.000 0.507 118 A N 3.269 126.103 122.820 0.023 0.000 2.172 118 A HA -0.208 4.120 4.320 0.013 0.000 0.216 118 A C 0.187 177.786 177.584 0.025 0.000 1.154 118 A CA 2.442 54.493 52.037 0.024 0.000 0.701 118 A CB -0.498 18.527 19.000 0.041 0.000 0.789 118 A HN -0.044 8.091 8.150 0.034 0.035 0.465 119 A N -3.208 119.626 122.820 0.024 0.000 2.206 119 A HA -0.105 4.231 4.320 0.026 0.000 0.211 119 A C 1.003 178.599 177.584 0.020 0.000 1.158 119 A CA 1.755 53.806 52.037 0.023 0.000 0.761 119 A CB -0.728 18.285 19.000 0.022 0.000 0.801 119 A HN -0.061 8.053 8.150 0.024 0.051 0.473 120 S N -3.112 112.597 115.700 0.016 0.000 2.511 120 S HA 0.113 4.592 4.470 0.016 0.000 0.214 120 S C 0.503 175.113 174.600 0.017 0.000 0.997 120 S CA 0.411 58.620 58.200 0.014 0.000 0.908 120 S CB 1.063 64.268 63.200 0.008 0.000 0.803 120 S HN 0.186 8.323 8.310 0.014 0.181 0.504 121 L N -0.549 120.684 121.223 0.017 0.000 2.700 121 L HA 0.173 4.526 4.340 0.023 0.000 0.234 121 L C -0.674 176.217 176.870 0.034 0.000 1.156 121 L CA -2.115 52.737 54.840 0.020 0.000 0.946 121 L CB -0.639 41.423 42.059 0.006 0.000 1.216 121 L HN -0.619 7.433 8.230 0.016 0.188 0.493 122 I N 0.595 121.185 120.570 0.033 0.000 2.648 122 I HA -0.316 3.878 4.170 0.041 0.000 0.284 122 I C 0.590 176.734 176.117 0.045 0.000 1.153 122 I CA 1.548 62.870 61.300 0.038 0.000 1.426 122 I CB 0.287 38.306 38.000 0.031 0.000 1.381 122 I HN -0.602 7.542 8.210 0.027 0.083 0.571 123 G N 8.286 117.117 108.800 0.052 0.000 2.204 123 G HA2 -0.258 3.792 3.960 0.054 0.000 0.244 123 G HA3 -0.258 3.728 3.960 0.044 0.000 0.244 123 G C -1.203 173.748 174.900 0.085 0.000 1.062 123 G CA 0.305 45.438 45.100 0.056 0.000 0.798 123 G HN 0.709 9.028 8.290 0.048 0.000 0.496 124 E N -2.225 118.041 120.200 0.110 0.000 2.390 124 E HA 0.305 4.825 4.350 0.283 0.000 0.242 124 E C -1.942 174.767 176.600 0.182 0.000 0.907 124 E CA -1.780 54.732 56.400 0.187 0.000 0.884 124 E CB 3.658 33.426 29.700 0.114 0.000 1.788 124 E HN -0.632 7.782 8.360 0.090 0.000 0.427 125 E N -0.281 119.995 120.200 0.126 0.000 2.272 125 E HA 0.219 4.675 4.350 0.176 0.000 0.269 125 E C -2.006 174.559 176.600 -0.059 0.000 0.877 125 E CA -0.504 55.944 56.400 0.080 0.000 0.755 125 E CB 2.507 32.255 29.700 0.080 0.000 1.192 125 E HN 0.235 8.584 8.360 -0.018 0.000 0.422 126 L N 1.720 122.980 121.223 0.062 0.000 2.286 126 L HA 0.420 4.788 4.340 -0.051 -0.058 0.265 126 L C -1.373 175.544 176.870 0.079 0.000 1.012 126 L CA -0.887 53.971 54.840 0.029 0.000 0.818 126 L CB 3.813 45.905 42.059 0.055 0.000 1.337 126 L HN 0.828 9.033 8.230 0.156 0.118 0.438 127 Q N -1.570 118.256 119.800 0.044 0.000 2.495 127 Q HA 0.642 5.342 4.340 0.180 -0.252 0.287 127 Q C -2.087 173.970 176.000 0.095 0.000 1.078 127 Q CA -1.432 54.413 55.803 0.070 0.000 0.793 127 Q CB 5.294 33.985 28.738 -0.079 0.000 1.459 127 Q HN 0.813 9.004 8.270 0.043 0.105 0.422 128 V N 0.931 120.908 119.914 0.105 0.000 2.823 128 V HA 0.546 4.878 4.120 0.124 -0.138 0.312 128 V C -2.144 173.994 176.094 0.073 0.000 1.072 128 V CA -1.328 61.041 62.300 0.114 0.000 0.937 128 V CB 3.442 35.356 31.823 0.152 0.000 1.013 128 V HN 0.269 8.530 8.190 0.117 0.000 0.430 129 D N 2.006 122.440 120.400 0.056 0.000 2.904 129 D HA 0.288 4.913 4.640 -0.024 0.000 0.290 129 D C -0.608 175.658 176.300 -0.056 0.000 1.180 129 D CA -1.326 52.616 54.000 -0.097 0.000 1.065 129 D CB 4.347 44.901 40.800 -0.410 0.000 1.386 129 D HN 0.766 9.074 8.370 0.103 0.124 0.599 130 F N -3.744 116.297 119.950 0.152 0.000 2.426 130 F HA 0.021 4.625 4.527 0.128 0.000 0.309 130 F C -0.038 175.848 175.800 0.143 0.000 1.246 130 F CA 0.081 58.160 58.000 0.131 0.000 1.229 130 F CB 0.129 39.186 39.000 0.094 0.000 1.255 130 F HN 0.041 7.837 8.300 -0.841 0.000 0.558 131 L N -3.011 118.427 121.223 0.359 0.000 2.606 131 L HA 0.107 4.520 4.340 0.137 0.009 0.148 131 L C -0.007 177.016 176.870 0.255 0.000 1.534 131 L CA -0.320 54.656 54.840 0.227 0.000 2.847 131 L CB -0.346 41.840 42.059 0.212 0.000 2.929 131 L HN -0.060 8.396 8.230 0.377 0.000 0.814 132 D N 0.000 120.512 120.400 0.187 0.000 6.856 132 D HA 0.000 4.764 4.640 0.207 0.000 0.175 132 D CA 0.000 54.094 54.000 0.158 0.000 0.868 132 D CB 0.000 40.844 40.800 0.073 0.000 0.688 132 D HN 0.000 8.469 8.370 0.164 0.000 0.683