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 1xut_1_A DATA FIRST_RESID 64 DATA SEQUENCE GSPWSLScRK EQGKFYDHLL RDcIScASIc GQHPKQcAYF cENKLR 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 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.913 3.960 -0.078 0.000 0.244 64 G C 0.000 174.789 174.900 -0.184 0.000 0.946 64 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 65 S N 2.380 117.923 115.700 -0.262 0.000 2.617 65 S HA 0.249 4.420 4.470 -0.498 0.000 0.259 65 S C -1.032 173.172 174.600 -0.659 0.000 1.301 65 S CA -1.203 56.657 58.200 -0.566 0.000 0.984 65 S CB 0.501 63.193 63.200 -0.847 0.000 0.954 65 S HN -0.207 7.995 8.310 -0.179 0.000 0.572 66 P HA 0.128 4.302 4.420 -0.411 0.000 0.249 66 P C -1.312 175.648 177.300 -0.567 0.000 1.229 66 P CA -0.025 62.659 63.100 -0.693 0.000 0.788 66 P CB 0.400 31.705 31.700 -0.659 0.000 1.072 67 W N -0.848 120.279 121.300 -0.289 0.000 2.510 67 W HA -0.000 4.243 4.660 -0.694 0.000 0.388 67 W C -0.289 176.119 176.519 -0.184 0.000 1.092 67 W CA -0.515 56.617 57.345 -0.354 0.000 1.562 67 W CB -1.267 28.074 29.460 -0.199 0.000 1.603 67 W HN -0.311 7.115 8.180 -1.108 0.090 0.396 68 S N 1.299 117.018 115.700 0.032 0.000 2.699 68 S HA 0.157 4.668 4.470 0.070 0.000 0.277 68 S C 0.536 175.189 174.600 0.088 0.000 1.062 68 S CA 0.164 58.394 58.200 0.050 0.000 1.116 68 S CB 1.633 64.833 63.200 0.001 0.000 0.977 68 S HN -0.253 8.031 8.310 -0.042 0.000 0.498 69 L N 1.482 122.784 121.223 0.132 0.000 2.672 69 L HA 0.205 4.614 4.340 0.114 0.000 0.236 69 L C -0.954 176.068 176.870 0.253 0.000 1.186 69 L CA 0.024 54.971 54.840 0.179 0.000 0.977 69 L CB -0.349 41.824 42.059 0.191 0.000 1.203 69 L HN -0.088 8.203 8.230 0.102 0.000 0.448 70 S N -1.406 114.462 115.700 0.279 0.000 2.608 70 S HA -0.054 4.598 4.470 0.305 0.000 0.261 70 S C -0.292 174.380 174.600 0.120 0.000 1.314 70 S CA 0.677 59.036 58.200 0.266 0.000 0.992 70 S CB 0.819 64.182 63.200 0.272 0.000 0.935 70 S HN -0.588 7.751 8.310 0.227 0.107 0.564 71 c N 0.960 119.601 118.600 0.068 0.000 2.698 71 c HA 0.278 4.877 4.570 0.048 0.000 0.309 71 c C -1.050 173.062 174.090 0.037 0.000 1.186 71 c CA -1.373 54.980 56.329 0.040 0.000 1.474 71 c CB 2.669 45.187 42.510 0.014 0.000 2.020 71 c HN 0.353 8.615 8.230 0.053 0.000 0.474 72 R N 2.580 123.103 120.500 0.039 0.000 2.312 72 R HA 0.152 4.523 4.340 0.052 0.000 0.310 72 R C -0.726 175.596 176.300 0.037 0.000 1.064 72 R CA -0.218 55.908 56.100 0.044 0.000 0.983 72 R CB 0.294 30.621 30.300 0.046 0.000 1.139 72 R HN 0.236 8.528 8.270 0.037 0.000 0.536 73 K N 1.923 122.344 120.400 0.036 0.000 2.242 73 K HA -0.042 4.293 4.320 0.025 0.000 0.200 73 K C -0.147 176.476 176.600 0.039 0.000 1.050 73 K CA 0.968 57.273 56.287 0.030 0.000 0.981 73 K CB 0.688 33.200 32.500 0.019 0.000 0.795 73 K HN 0.421 8.694 8.250 0.038 0.000 0.477 74 E N -2.400 117.834 120.200 0.057 0.000 2.518 74 E HA 0.238 4.624 4.350 0.060 0.000 0.241 74 E C -0.313 176.338 176.600 0.086 0.000 0.899 74 E CA -1.204 55.240 56.400 0.074 0.000 0.888 74 E CB 1.276 31.033 29.700 0.095 0.000 1.426 74 E HN -0.318 8.080 8.360 0.062 0.000 0.401 75 Q N -1.632 118.230 119.800 0.104 0.000 2.137 75 Q HA 0.059 4.434 4.340 0.058 0.000 0.198 75 Q C 0.410 176.479 176.000 0.115 0.000 0.960 75 Q CA 0.739 56.592 55.803 0.084 0.000 0.847 75 Q CB 0.935 29.708 28.738 0.058 0.000 0.915 75 Q HN 0.271 8.613 8.270 0.120 0.000 0.448 76 G N -1.560 107.374 108.800 0.223 0.000 2.470 76 G HA2 0.216 4.307 3.960 0.218 0.000 0.320 76 G HA3 0.216 4.462 3.960 0.477 0.000 0.320 76 G C -1.942 173.160 174.900 0.337 0.000 1.245 76 G CA -0.630 44.664 45.100 0.323 0.000 0.935 76 G HN -0.263 8.188 8.290 0.268 0.000 0.476 77 K N 2.309 122.904 120.400 0.324 0.000 2.580 77 K HA 0.213 4.739 4.320 0.343 0.000 0.288 77 K C -1.839 175.021 176.600 0.432 0.000 1.041 77 K CA -0.482 55.996 56.287 0.318 0.000 0.855 77 K CB 4.564 37.168 32.500 0.174 0.000 1.543 77 K HN -0.087 8.345 8.250 0.304 0.000 0.388 78 F N -3.500 116.489 119.950 0.065 0.000 2.807 78 F HA 0.295 4.839 4.527 0.029 0.000 0.316 78 F C -3.520 172.285 175.800 0.009 0.000 1.162 78 F CA -1.227 56.795 58.000 0.037 0.000 0.910 78 F CB 1.412 40.443 39.000 0.052 0.000 1.314 78 F HN 0.340 8.792 8.300 0.253 0.000 0.454 79 Y N 1.555 121.581 120.300 -0.457 0.000 2.334 79 Y HA 0.300 4.628 4.550 -0.552 -0.110 0.336 79 Y C -1.533 174.057 175.900 -0.517 0.000 0.960 79 Y CA -0.967 56.813 58.100 -0.533 0.000 1.164 79 Y CB 1.690 39.939 38.460 -0.353 0.000 1.155 79 Y HN 0.038 8.302 8.280 -0.026 0.000 0.478 80 D N 9.703 129.691 120.400 -0.686 0.000 2.393 80 D HA 0.063 4.737 4.640 0.056 0.000 0.232 80 D C -0.005 176.322 176.300 0.045 0.000 1.192 80 D CA -0.898 52.972 54.000 -0.217 0.000 0.882 80 D CB 0.964 41.609 40.800 -0.259 0.000 1.038 80 D HN -0.166 7.589 8.370 -1.024 0.000 0.499 81 H N 7.858 127.116 119.070 0.314 0.000 2.251 81 H HA -0.377 4.649 4.556 0.785 0.000 0.294 81 H C 1.872 177.344 175.328 0.239 0.000 1.078 81 H CA 3.789 60.117 56.048 0.467 0.000 1.246 81 H CB 0.248 30.294 29.762 0.474 0.000 1.358 81 H HN 0.290 8.855 8.280 0.475 0.000 0.488 82 L N -4.205 117.221 121.223 0.338 0.000 2.197 82 L HA -0.282 4.204 4.340 0.245 0.000 0.215 82 L C 0.978 177.890 176.870 0.069 0.000 1.095 82 L CA 3.026 57.985 54.840 0.198 0.000 0.764 82 L CB -0.715 41.441 42.059 0.162 0.000 0.897 82 L HN 0.126 8.591 8.230 0.393 0.000 0.436 83 L N -5.690 115.539 121.223 0.009 0.000 2.354 83 L HA -0.014 4.302 4.340 -0.040 0.000 0.212 83 L C 0.847 177.645 176.870 -0.120 0.000 1.091 83 L CA -0.253 54.544 54.840 -0.072 0.000 0.828 83 L CB 0.815 42.795 42.059 -0.133 0.000 0.973 83 L HN -0.710 7.384 8.230 0.028 0.152 0.461 84 R N -3.612 116.807 120.500 -0.135 0.000 3.989 84 R HA -0.375 4.075 4.340 0.184 0.000 0.377 84 R C -1.452 174.674 176.300 -0.290 0.000 1.158 84 R CA 1.526 57.585 56.100 -0.068 0.000 1.035 84 R CB -1.187 29.103 30.300 -0.017 0.000 1.557 84 R HN 0.129 8.130 8.270 -0.085 0.217 0.551 85 D N -3.071 116.981 120.400 -0.579 0.000 2.654 85 D HA 0.342 4.757 4.640 -0.374 0.000 0.255 85 D C -1.956 173.833 176.300 -0.851 0.000 1.101 85 D CA -0.873 52.804 54.000 -0.539 0.000 1.116 85 D CB 5.006 45.630 40.800 -0.292 0.000 1.348 85 D HN -0.776 7.204 8.370 -0.542 0.064 0.609 86 c N -1.779 116.529 118.600 -0.487 0.000 2.223 86 c HA 0.530 4.744 4.570 -0.593 0.000 0.324 86 c C -0.226 173.647 174.090 -0.362 0.000 1.196 86 c CA -2.220 53.859 56.329 -0.418 0.000 1.628 86 c CB -1.125 41.290 42.510 -0.159 0.000 2.229 86 c HN 0.329 8.373 8.230 -0.310 0.000 0.486 87 I N 5.999 126.233 120.570 -0.560 0.000 2.607 87 I HA 0.349 4.402 4.170 -0.196 0.000 0.305 87 I C -0.630 175.434 176.117 -0.088 0.000 0.995 87 I CA -1.287 59.797 61.300 -0.361 0.000 1.148 87 I CB 3.005 40.769 38.000 -0.394 0.000 1.323 87 I HN -0.114 7.569 8.210 -0.879 0.000 0.461 88 S N 3.555 119.313 115.700 0.096 0.000 2.693 88 S HA 0.195 4.789 4.470 0.207 0.000 0.276 88 S C -0.510 174.183 174.600 0.154 0.000 1.192 88 S CA -0.411 57.878 58.200 0.148 0.000 0.994 88 S CB 0.772 63.982 63.200 0.017 0.000 1.012 88 S HN -0.125 8.206 8.310 0.035 0.000 0.550 89 c N -1.106 117.454 118.600 -0.067 0.000 2.689 89 c HA 0.284 4.574 4.570 -0.468 0.000 0.336 89 c C 0.550 174.091 174.090 -0.915 0.000 1.304 89 c CA 1.169 57.225 56.329 -0.455 0.000 1.860 89 c CB 0.533 42.820 42.510 -0.371 0.000 2.405 89 c HN 0.583 8.812 8.230 -0.002 0.000 0.557 90 A N -1.457 120.707 122.820 -1.093 0.000 1.968 90 A HA -0.178 2.934 4.320 -2.014 0.000 0.217 90 A C 2.287 179.541 177.584 -0.550 0.000 1.169 90 A CA 2.481 53.726 52.037 -1.321 0.000 0.638 90 A CB -0.469 17.979 19.000 -0.921 0.000 0.812 90 A HN 0.232 7.992 8.150 -0.651 0.000 0.446 91 S N -2.438 113.065 115.700 -0.327 0.000 2.453 91 S HA -0.256 4.125 4.470 -0.148 0.000 0.231 91 S C -0.037 174.480 174.600 -0.138 0.000 1.005 91 S CA 2.699 60.796 58.200 -0.171 0.000 0.949 91 S CB -0.018 63.125 63.200 -0.096 0.000 0.774 91 S HN 0.304 8.411 8.310 -0.307 0.020 0.510 92 I N -7.839 112.630 120.570 -0.168 0.000 3.816 92 I HA 0.182 4.332 4.170 -0.032 0.000 0.334 92 I C -1.404 174.722 176.117 0.015 0.000 1.551 92 I CA -2.424 58.839 61.300 -0.062 0.000 1.153 92 I CB -1.090 36.911 38.000 0.003 0.000 1.197 92 I HN -0.700 7.220 8.210 -0.262 0.133 0.439 93 c N 2.470 121.001 118.600 -0.115 0.000 2.638 93 c HA -0.309 4.290 4.570 0.048 0.000 0.410 93 c C 1.378 175.532 174.090 0.106 0.000 1.404 93 c CA 3.544 59.870 56.329 -0.006 0.000 1.651 93 c CB -1.890 40.536 42.510 -0.140 0.000 2.495 93 c HN -0.214 7.809 8.230 -0.217 0.077 0.606 94 G N 6.196 115.094 108.800 0.163 0.000 2.279 94 G HA2 -0.337 3.600 3.960 -0.039 0.000 0.223 94 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.223 94 G C -0.692 174.143 174.900 -0.109 0.000 1.015 94 G CA 0.346 45.438 45.100 -0.013 0.000 0.621 94 G HN 0.610 9.121 8.290 0.369 0.000 0.506 95 Q N 0.004 119.766 119.800 -0.063 0.000 3.048 95 Q HA 0.188 4.433 4.340 -0.158 0.000 0.337 95 Q C -2.176 173.787 176.000 -0.062 0.000 0.845 95 Q CA -0.591 55.153 55.803 -0.098 0.000 0.942 95 Q CB 1.001 29.714 28.738 -0.040 0.000 1.454 95 Q HN -0.463 7.762 8.270 0.071 0.088 0.392 96 H N -1.765 117.240 119.070 -0.107 0.000 2.865 96 H HA 0.474 4.971 4.556 -0.099 0.000 0.372 96 H C -2.055 173.184 175.328 -0.149 0.000 1.173 96 H CA -3.150 52.813 56.048 -0.143 0.000 1.147 96 H CB 0.520 30.141 29.762 -0.234 0.000 1.805 96 H HN -0.315 7.521 8.280 -0.741 0.000 0.553 97 P HA -0.062 4.319 4.420 -0.065 0.000 0.278 97 P C -0.087 177.165 177.300 -0.080 0.000 1.270 97 P CA -0.507 62.553 63.100 -0.068 0.000 0.800 97 P CB 0.787 32.471 31.700 -0.026 0.000 1.142 98 K N -2.296 118.070 120.400 -0.058 0.000 2.148 98 K HA -0.327 3.964 4.320 -0.048 0.000 0.204 98 K C 2.229 178.801 176.600 -0.047 0.000 1.050 98 K CA 2.650 58.913 56.287 -0.040 0.000 0.942 98 K CB -0.842 31.650 32.500 -0.013 0.000 0.724 98 K HN 0.154 8.382 8.250 -0.037 0.000 0.446 99 Q N -1.193 118.557 119.800 -0.085 0.000 2.152 99 Q HA -0.231 4.127 4.340 0.030 0.000 0.206 99 Q C 1.483 177.314 176.000 -0.283 0.000 0.985 99 Q CA 2.552 58.297 55.803 -0.096 0.000 0.863 99 Q CB -0.703 27.974 28.738 -0.101 0.000 0.904 99 Q HN 0.529 8.739 8.270 -0.074 0.016 0.422 100 c N -1.741 116.553 118.600 -0.510 0.000 2.625 100 c HA 0.231 3.997 4.570 -1.341 0.000 0.285 100 c C 1.504 175.260 174.090 -0.557 0.000 1.279 100 c CA -1.095 54.722 56.329 -0.854 0.000 1.698 100 c CB -3.256 38.685 42.510 -0.949 0.000 1.821 100 c HN -0.388 7.594 8.230 -0.391 0.014 0.600 101 A N 1.899 124.610 122.820 -0.182 0.000 2.015 101 A HA -0.069 4.405 4.320 0.257 0.000 0.219 101 A C 0.111 177.689 177.584 -0.011 0.000 1.163 101 A CA 2.522 54.577 52.037 0.030 0.000 0.646 101 A CB -0.118 18.897 19.000 0.024 0.000 0.806 101 A HN 0.161 7.995 8.150 -0.163 0.218 0.448 102 Y N -5.851 114.475 120.300 0.043 0.000 2.574 102 Y HA -0.260 4.292 4.550 0.004 0.000 0.294 102 Y C 0.487 176.385 175.900 -0.002 0.000 1.142 102 Y CA 0.376 58.479 58.100 0.005 0.000 1.314 102 Y CB -0.755 37.688 38.460 -0.029 0.000 0.991 102 Y HN -0.483 7.579 8.280 -0.312 0.030 0.555 103 F N 0.428 120.179 119.950 -0.333 0.000 2.202 103 F HA 0.053 4.585 4.527 0.009 0.000 0.279 103 F C 0.346 176.083 175.800 -0.105 0.000 1.077 103 F CA 2.552 60.431 58.000 -0.203 0.000 1.193 103 F CB 2.285 41.017 39.000 -0.446 0.000 1.090 103 F HN -0.715 7.148 8.300 -0.427 0.181 0.516 104 c N 0.295 119.031 118.600 0.225 0.000 3.003 104 c HA 0.334 5.023 4.570 0.198 0.000 0.241 104 c C -2.232 171.998 174.090 0.233 0.000 1.224 104 c CA -1.275 55.194 56.329 0.234 0.000 1.560 104 c CB -1.248 41.390 42.510 0.212 0.000 1.768 104 c HN -0.249 7.998 8.230 0.028 0.000 0.440 105 E N 0.502 120.783 120.200 0.137 0.000 2.357 105 E HA 0.017 4.389 4.350 0.036 0.000 0.264 105 E C -1.091 175.535 176.600 0.044 0.000 1.164 105 E CA -0.146 56.296 56.400 0.070 0.000 0.893 105 E CB 3.991 33.730 29.700 0.066 0.000 1.619 105 E HN -0.383 8.047 8.360 0.117 0.000 0.464 106 N N -1.158 117.553 118.700 0.019 0.000 2.192 106 N HA -0.335 4.414 4.740 0.015 0.000 0.188 106 N C 0.991 176.517 175.510 0.027 0.000 1.013 106 N CA 2.436 55.495 53.050 0.016 0.000 0.863 106 N CB -0.380 38.110 38.487 0.005 0.000 0.990 106 N HN 0.479 8.861 8.380 0.003 0.000 0.430 107 K N -2.033 118.390 120.400 0.039 0.000 2.103 107 K HA -0.226 4.118 4.320 0.040 0.000 0.207 107 K C -0.242 176.387 176.600 0.048 0.000 1.048 107 K CA 2.088 58.405 56.287 0.050 0.000 0.930 107 K CB 0.020 32.568 32.500 0.080 0.000 0.716 107 K HN -0.146 8.100 8.250 0.040 0.028 0.444 108 L N -4.310 116.943 121.223 0.050 0.000 2.932 108 L HA 0.040 4.395 4.340 0.026 0.000 0.168 108 L C -0.062 176.828 176.870 0.033 0.000 1.125 108 L CA -0.019 54.843 54.840 0.036 0.000 0.868 108 L CB 1.567 43.647 42.059 0.035 0.000 1.496 108 L HN -0.206 7.938 8.230 0.057 0.120 0.519 109 R N 0.000 120.529 120.500 0.049 0.000 2.786 109 R HA 0.000 4.360 4.340 0.033 0.000 0.208 109 R CA 0.000 56.128 56.100 0.046 0.000 0.921 109 R CB 0.000 30.337 30.300 0.061 0.000 0.687 109 R HN 0.000 8.309 8.270 0.066 0.000 0.535