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 1aty_1_A DATA FIRST_RESID 9 DATA SEQUENCE LYMAAAVMMG LAAIGAAIXX XXXXXXXXXX XXXXXXXXXX XXXQFFIVMG DATA SEQUENCE LVDAIPMICV GLGLYVMFAV A 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 9 L HA 0.000 4.442 4.340 0.171 0.000 0.000 9 L C 0.000 177.001 176.870 0.218 0.000 0.000 9 L CA 0.000 54.939 54.840 0.164 0.000 0.000 9 L CB 0.000 42.112 42.059 0.089 0.000 0.000 10 Y N 0.558 121.002 120.300 0.240 0.000 2.506 10 Y HA -0.254 4.384 4.550 0.147 0.000 0.335 10 Y C -0.960 175.094 175.900 0.257 0.000 1.218 10 Y CA 1.385 59.632 58.100 0.245 0.000 1.260 10 Y CB -0.292 38.287 38.460 0.198 0.000 1.085 10 Y HN -0.267 8.340 8.280 0.527 -0.011 0.495 11 M N -0.597 118.979 119.600 -0.040 0.000 2.224 11 M HA -0.175 4.164 4.480 -0.235 0.000 0.253 11 M C 1.012 177.200 176.300 -0.186 0.000 1.115 11 M CA 2.962 58.167 55.300 -0.159 0.000 1.168 11 M CB 0.501 33.050 32.600 -0.084 0.000 1.288 11 M HN -0.611 7.583 8.290 0.063 0.134 0.446 12 A N -0.958 121.808 122.820 -0.090 0.000 1.930 12 A HA -0.232 4.043 4.320 -0.076 0.000 0.217 12 A C 1.960 179.501 177.584 -0.071 0.000 1.175 12 A CA 3.017 55.014 52.037 -0.066 0.000 0.627 12 A CB -1.096 17.892 19.000 -0.020 0.000 0.815 12 A HN 0.067 8.190 8.150 -0.045 0.000 0.443 13 A N -2.984 119.813 122.820 -0.038 0.000 2.067 13 A HA -0.258 4.138 4.320 0.075 -0.031 0.219 13 A C 1.223 178.697 177.584 -0.183 0.000 1.158 13 A CA 2.560 54.631 52.037 0.056 0.000 0.661 13 A CB -0.955 18.198 19.000 0.256 0.000 0.801 13 A HN 0.407 8.595 8.150 -0.010 -0.044 0.452 14 A N -0.902 121.458 122.820 -0.767 0.000 1.892 14 A HA -0.324 2.091 4.320 -3.084 0.055 0.218 14 A C 2.117 179.451 177.584 -0.417 0.000 1.188 14 A CA 2.918 54.155 52.037 -1.334 0.000 0.631 14 A CB -1.118 17.392 19.000 -0.816 0.000 0.822 14 A HN -0.107 7.636 8.150 -0.506 0.103 0.447 15 V N -0.856 118.924 119.914 -0.224 0.000 2.233 15 V HA -0.468 3.654 4.120 -0.062 -0.039 0.247 15 V C 1.905 178.007 176.094 0.014 0.000 1.050 15 V CA 4.290 66.547 62.300 -0.073 0.000 1.010 15 V CB -0.012 31.781 31.823 -0.050 0.000 0.637 15 V HN -0.171 7.770 8.190 -0.239 0.105 0.444 16 M N 0.605 120.233 119.600 0.046 0.000 4.263 16 M HA -0.520 4.015 4.480 0.091 0.000 0.302 16 M C 1.562 177.979 176.300 0.195 0.000 1.022 16 M CA 2.906 58.282 55.300 0.127 0.000 1.045 16 M CB -0.959 31.744 32.600 0.172 0.000 1.179 16 M HN -0.108 8.016 8.290 0.008 0.171 0.689 17 M N -1.486 118.336 119.600 0.370 0.000 2.094 17 M HA -0.133 4.500 4.480 0.256 0.000 0.256 17 M C 2.908 179.441 176.300 0.389 0.000 1.096 17 M CA 1.501 57.046 55.300 0.407 0.000 1.133 17 M CB -1.142 31.780 32.600 0.537 0.000 1.284 17 M HN -0.183 8.426 8.290 0.533 0.000 0.424 18 G N -0.749 108.349 108.800 0.498 0.000 2.873 18 G HA2 -0.475 3.635 3.960 0.164 0.000 0.233 18 G HA3 -0.475 3.473 3.960 -0.035 -0.009 0.233 18 G C 1.003 175.966 174.900 0.105 0.000 1.124 18 G CA 2.382 47.583 45.100 0.170 0.000 0.747 18 G HN -0.002 8.812 8.290 0.873 0.000 0.644 19 L N 0.849 122.115 121.223 0.072 0.000 1.937 19 L HA -0.423 3.938 4.340 0.035 0.000 0.213 19 L C 1.457 178.381 176.870 0.089 0.000 1.077 19 L CA 2.264 57.138 54.840 0.056 0.000 0.758 19 L CB -0.243 41.839 42.059 0.038 0.000 0.888 19 L HN -0.341 7.708 8.230 0.061 0.218 0.433 20 A N -3.299 119.585 122.820 0.106 0.000 1.849 20 A HA -0.383 3.984 4.320 0.080 0.000 0.217 20 A C 2.245 179.908 177.584 0.131 0.000 1.202 20 A CA 3.046 55.145 52.037 0.104 0.000 0.629 20 A CB -1.097 17.964 19.000 0.100 0.000 0.834 20 A HN -0.344 7.871 8.150 0.109 0.000 0.447 21 A N -1.642 121.295 122.820 0.195 0.000 1.841 21 A HA -0.234 4.342 4.320 0.169 -0.155 0.214 21 A C 2.183 179.928 177.584 0.268 0.000 1.195 21 A CA 2.691 54.875 52.037 0.246 0.000 0.611 21 A CB -0.641 18.563 19.000 0.339 0.000 0.835 21 A HN 0.084 8.246 8.150 0.224 0.123 0.443 22 I N -1.752 118.977 120.570 0.266 0.000 2.530 22 I HA -0.304 4.021 4.170 0.186 -0.043 0.257 22 I C 1.899 178.081 176.117 0.110 0.000 1.179 22 I CA 1.266 62.658 61.300 0.152 0.000 1.440 22 I CB -0.905 37.122 38.000 0.046 0.000 1.087 22 I HN -0.627 7.624 8.210 0.292 0.134 0.440 23 G N -1.110 107.755 108.800 0.107 0.000 2.403 23 G HA2 -0.162 3.836 3.960 0.063 0.000 0.216 23 G HA3 -0.162 3.998 3.960 0.074 -0.156 0.216 23 G C -0.358 174.593 174.900 0.086 0.000 1.154 23 G CA 0.990 46.137 45.100 0.079 0.000 0.784 23 G HN -0.105 8.119 8.290 0.129 0.144 0.538 24 A N 1.058 123.942 122.820 0.106 0.000 1.865 24 A HA 0.000 4.455 4.320 0.089 -0.081 0.216 24 A C 0.946 178.594 177.584 0.107 0.000 1.315 24 A CA 0.702 52.799 52.037 0.101 0.000 0.605 24 A CB -0.061 18.998 19.000 0.099 0.000 0.984 24 A HN -0.322 7.638 8.150 0.127 0.267 0.470 25 A N 0.113 123.012 122.820 0.131 0.000 1.881 25 A HA -0.246 4.136 4.320 0.103 0.000 0.219 25 A C 0.489 178.138 177.584 0.108 0.000 1.215 25 A CA 2.402 54.518 52.037 0.131 0.000 0.648 25 A CB 0.068 19.195 19.000 0.212 0.000 0.832 25 A HN 0.103 8.271 8.150 0.153 0.074 0.455 53 F N 4.152 124.157 119.950 0.091 0.000 2.641 53 F HA -0.239 4.377 4.527 0.035 -0.069 0.298 53 F C -0.271 175.572 175.800 0.072 0.000 1.146 53 F CA 0.831 58.867 58.000 0.059 0.000 1.464 53 F CB 0.319 39.342 39.000 0.038 0.000 1.101 53 F HN 0.208 8.702 8.300 0.323 0.000 0.585 54 F N -0.919 118.963 119.950 -0.112 0.000 2.225 54 F HA -0.392 4.093 4.527 -0.070 0.000 0.302 54 F C -0.474 175.113 175.800 -0.356 0.000 1.068 54 F CA 2.553 60.459 58.000 -0.158 0.000 1.327 54 F CB 0.034 39.000 39.000 -0.056 0.000 1.043 54 F HN -0.323 8.080 8.300 0.282 0.066 0.506 55 I N -9.032 111.233 120.570 -0.509 0.000 4.612 55 I HA -0.206 3.519 4.170 -0.741 0.000 0.382 55 I C -1.050 174.910 176.117 -0.263 0.000 0.697 55 I CA 0.887 61.860 61.300 -0.545 0.000 1.470 55 I CB 1.996 39.680 38.000 -0.528 0.000 3.230 55 I HN -0.666 7.344 8.210 -0.252 0.048 0.963 56 V N 1.969 121.824 119.914 -0.099 0.000 3.544 56 V HA -0.149 3.951 4.120 -0.033 0.000 0.304 56 V C 0.557 176.645 176.094 -0.009 0.000 1.256 56 V CA 1.267 63.553 62.300 -0.023 0.000 1.232 56 V CB -1.390 30.457 31.823 0.040 0.000 1.065 56 V HN 0.180 8.355 8.190 -0.024 0.000 0.423 57 M N -1.064 118.506 119.600 -0.050 0.000 2.132 57 M HA -0.175 4.378 4.480 0.121 0.000 0.263 57 M C 1.776 178.110 176.300 0.057 0.000 1.065 57 M CA 4.031 59.377 55.300 0.078 0.000 1.122 57 M CB -1.069 31.684 32.600 0.255 0.000 1.365 57 M HN -0.584 7.476 8.290 -0.191 0.115 0.411 58 G N -1.394 107.413 108.800 0.011 0.000 2.479 58 G HA2 -0.247 3.731 3.960 0.030 0.000 0.220 58 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.220 58 G C 0.631 175.543 174.900 0.021 0.000 1.115 58 G CA 1.770 46.879 45.100 0.015 0.000 0.757 58 G HN 0.019 8.287 8.290 -0.037 0.000 0.560 59 L N -1.761 119.474 121.223 0.020 0.000 2.463 59 L HA 0.099 4.454 4.340 0.024 0.000 0.219 59 L C 0.998 177.893 176.870 0.042 0.000 1.088 59 L CA 0.031 54.888 54.840 0.027 0.000 0.849 59 L CB -0.363 41.708 42.059 0.021 0.000 1.012 59 L HN -0.917 7.145 8.230 0.012 0.176 0.468 60 V N -1.984 117.964 119.914 0.056 0.000 2.220 60 V HA -0.318 3.844 4.120 0.069 0.000 0.246 60 V C 0.355 176.491 176.094 0.070 0.000 1.049 60 V CA 2.849 65.193 62.300 0.073 0.000 1.003 60 V CB 0.480 32.364 31.823 0.103 0.000 0.634 60 V HN 0.013 7.992 8.190 0.054 0.243 0.444 61 D N -7.533 112.908 120.400 0.069 0.000 3.064 61 D HA -0.293 4.379 4.640 0.053 0.000 0.206 61 D C -0.861 175.478 176.300 0.065 0.000 0.981 61 D CA 1.409 55.448 54.000 0.064 0.000 0.972 61 D CB -2.104 38.738 40.800 0.070 0.000 1.045 61 D HN -0.347 8.067 8.370 0.073 0.000 0.453 62 A N -1.617 121.242 122.820 0.065 0.000 1.997 62 A HA -0.005 4.345 4.320 0.051 0.000 0.212 62 A C 1.258 178.843 177.584 0.001 0.000 1.178 62 A CA 1.678 53.741 52.037 0.043 0.000 0.698 62 A CB 0.601 19.633 19.000 0.054 0.000 0.842 62 A HN 0.068 8.264 8.150 0.078 0.000 0.458 63 I N -0.564 120.020 120.570 0.023 0.000 2.267 63 I HA -0.559 3.613 4.170 0.003 0.000 0.239 63 I C -1.080 175.013 176.117 -0.041 0.000 0.984 63 I CA 5.928 67.230 61.300 0.004 0.000 1.272 63 I CB -1.998 36.020 38.000 0.029 0.000 0.976 63 I HN 0.404 8.630 8.210 0.055 0.017 0.407 64 P HA -0.133 4.280 4.420 -0.080 -0.041 0.206 64 P C 1.307 178.518 177.300 -0.147 0.000 1.212 64 P CA 2.063 65.121 63.100 -0.070 0.000 0.919 64 P CB -0.345 31.342 31.700 -0.021 0.000 0.755 65 M N -1.450 118.082 119.600 -0.113 0.000 3.511 65 M HA -0.473 3.853 4.480 -0.253 0.002 0.280 65 M C 1.276 177.284 176.300 -0.487 0.000 0.799 65 M CA 2.355 57.516 55.300 -0.232 0.000 0.938 65 M CB -1.298 31.300 32.600 -0.004 0.000 1.512 65 M HN -0.615 7.663 8.290 -0.019 0.000 0.560 66 I N -2.551 117.860 120.570 -0.265 0.000 2.058 66 I HA -0.428 3.582 4.170 -0.267 0.000 0.235 66 I C 2.315 178.265 176.117 -0.278 0.000 1.053 66 I CA 2.739 63.891 61.300 -0.247 0.000 1.313 66 I CB -0.342 37.574 38.000 -0.139 0.000 1.039 66 I HN 0.105 8.112 8.210 -0.151 0.113 0.396 67 C N -2.473 116.704 119.300 -0.205 0.000 2.522 67 C HA -0.138 4.211 4.460 -0.186 0.000 0.280 67 C C 1.831 176.689 174.990 -0.221 0.000 1.303 67 C CA 3.626 62.533 59.018 -0.185 0.000 1.709 67 C CB 0.084 27.752 27.740 -0.121 0.000 2.071 67 C HN -0.392 7.741 8.230 -0.162 0.000 0.492 68 V N -0.829 118.964 119.914 -0.202 0.000 2.535 68 V HA -0.147 3.869 4.120 -0.174 0.000 0.246 68 V C 1.182 177.092 176.094 -0.307 0.000 1.045 68 V CA 2.580 64.768 62.300 -0.188 0.000 1.058 68 V CB -0.450 31.314 31.823 -0.098 0.000 0.689 68 V HN 0.137 8.130 8.190 -0.167 0.097 0.461 69 G N -1.303 107.229 108.800 -0.447 0.000 2.470 69 G HA2 -0.244 3.455 3.960 -0.434 0.000 0.220 69 G HA3 -0.244 2.859 3.960 -1.411 0.010 0.220 69 G C 1.418 175.509 174.900 -1.348 0.000 1.121 69 G CA 1.840 46.341 45.100 -0.998 0.000 0.766 69 G HN -0.205 7.643 8.290 -0.371 0.219 0.553 70 L N 1.316 122.070 121.223 -0.782 0.000 1.989 70 L HA -0.302 3.676 4.340 -0.602 0.000 0.211 70 L C 1.459 178.060 176.870 -0.449 0.000 1.071 70 L CA 2.219 56.731 54.840 -0.548 0.000 0.749 70 L CB -0.011 41.853 42.059 -0.326 0.000 0.890 70 L HN -0.731 6.994 8.230 -0.577 0.158 0.431 71 G N -4.889 103.696 108.800 -0.358 0.000 3.284 71 G HA2 -0.036 3.798 3.960 -0.292 0.000 0.236 71 G HA3 -0.036 3.806 3.960 -0.197 0.000 0.236 71 G C -0.224 174.498 174.900 -0.296 0.000 1.158 71 G CA 0.556 45.488 45.100 -0.279 0.000 0.774 71 G HN -0.090 7.800 8.290 -0.326 0.204 0.545 72 L N -0.567 120.398 121.223 -0.431 0.000 2.349 72 L HA 0.175 4.458 4.340 -0.137 -0.026 0.200 72 L C 1.331 177.230 176.870 -1.618 0.000 1.064 72 L CA 1.089 55.655 54.840 -0.457 0.000 0.821 72 L CB -0.283 41.769 42.059 -0.012 0.000 1.027 72 L HN 0.005 7.644 8.230 -0.526 0.275 0.476 73 Y N -2.843 116.245 120.300 -2.021 0.000 2.298 73 Y HA -0.298 2.863 4.550 -2.315 0.000 0.287 73 Y C 2.954 178.071 175.900 -1.304 0.000 1.164 73 Y CA 1.092 58.143 58.100 -1.749 0.000 1.229 73 Y CB -1.586 36.418 38.460 -0.761 0.000 0.977 73 Y HN 0.610 8.298 8.280 -0.745 0.144 0.538 74 V N -0.203 119.319 119.914 -0.654 0.000 2.649 74 V HA -0.369 3.536 4.120 -0.466 -0.065 0.248 74 V C 1.334 177.254 176.094 -0.290 0.000 1.054 74 V CA 2.066 64.110 62.300 -0.426 0.000 1.073 74 V CB -0.952 30.724 31.823 -0.245 0.000 0.699 74 V HN -0.357 7.361 8.190 -0.589 0.120 0.463 75 M N -1.305 118.154 119.600 -0.235 0.000 2.164 75 M HA -0.401 4.107 4.480 0.046 0.000 0.251 75 M C 2.383 178.791 176.300 0.181 0.000 1.087 75 M CA 3.039 58.376 55.300 0.061 0.000 1.071 75 M CB -0.921 31.871 32.600 0.320 0.000 1.347 75 M HN -0.303 7.639 8.290 -0.381 0.119 0.399 76 F N -5.198 114.893 119.950 0.236 0.000 2.602 76 F HA 0.234 4.841 4.527 0.132 0.000 0.284 76 F C 0.589 176.453 175.800 0.105 0.000 1.111 76 F CA -0.653 57.453 58.000 0.177 0.000 1.405 76 F CB -0.941 38.186 39.000 0.212 0.000 1.121 76 F HN -0.432 7.722 8.300 -0.205 0.022 0.603 77 A N 3.238 125.875 122.820 -0.305 0.000 2.840 77 A HA 0.071 4.574 4.320 0.306 0.000 0.269 77 A C -0.419 177.147 177.584 -0.029 0.000 1.439 77 A CA 0.090 52.098 52.037 -0.050 0.000 1.083 77 A CB -1.786 17.040 19.000 -0.290 0.000 1.019 77 A HN 0.057 7.470 8.150 -0.907 0.192 0.607 78 V N -3.023 116.910 119.914 0.032 0.000 3.219 78 V HA 0.074 4.182 4.120 -0.020 0.000 0.377 78 V C -0.104 176.014 176.094 0.041 0.000 1.275 78 V CA -1.185 61.124 62.300 0.016 0.000 1.366 78 V CB -0.771 31.068 31.823 0.028 0.000 1.282 78 V HN -0.377 7.735 8.190 0.105 0.141 0.487 79 A N 0.000 122.852 122.820 0.053 0.000 0.000 79 A HA 0.000 4.355 4.320 0.058 0.000 0.000 79 A CA 0.000 52.067 52.037 0.050 0.000 0.000 79 A CB 0.000 19.033 19.000 0.055 0.000 0.000 79 A HN 0.000 8.086 8.150 0.059 0.099 0.000