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 1ssl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSAMGcRHFQ ScSQcLSAPP FVQcGWcHDK cVRSEEcLSG TWTQQIcL 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 1 G C 0.000 174.889 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 2 S N 3.785 119.470 115.700 -0.024 0.000 2.789 2 S HA 0.382 4.828 4.470 -0.040 0.000 0.286 2 S C -1.560 172.954 174.600 -0.144 0.000 1.153 2 S CA 0.231 58.409 58.200 -0.035 0.000 1.084 2 S CB 0.404 63.620 63.200 0.026 0.000 1.036 2 S HN 0.139 8.440 8.310 -0.016 0.000 0.484 3 A N 3.339 126.015 122.820 -0.239 0.000 2.483 3 A HA 0.255 3.791 4.320 -1.307 0.000 0.306 3 A C -1.319 176.093 177.584 -0.288 0.000 1.137 3 A CA -0.096 51.594 52.037 -0.577 0.000 0.626 3 A CB 1.201 19.948 19.000 -0.422 0.000 1.352 3 A HN 0.118 8.180 8.150 -0.146 0.000 0.508 4 M N -1.244 118.238 119.600 -0.196 0.000 2.302 4 M HA -0.394 4.170 4.480 0.140 0.000 0.200 4 M C -1.428 174.858 176.300 -0.023 0.000 0.366 4 M CA 0.646 55.951 55.300 0.009 0.000 0.440 4 M CB -2.148 30.445 32.600 -0.012 0.000 1.475 4 M HN 0.438 8.564 8.290 -0.274 0.000 0.905 5 G N -4.739 103.988 108.800 -0.122 0.000 2.719 5 G HA2 0.228 4.084 3.960 -0.174 0.000 0.298 5 G HA3 0.228 4.100 3.960 -0.147 0.000 0.298 5 G C -0.048 174.411 174.900 -0.735 0.000 1.411 5 G CA -0.550 44.401 45.100 -0.248 0.000 0.991 5 G HN -0.491 7.758 8.290 -0.065 0.002 0.509 6 c N 2.776 120.945 118.600 -0.718 0.000 2.413 6 c HA -0.283 3.028 4.570 -2.099 0.000 0.277 6 c C 1.475 175.307 174.090 -0.430 0.000 1.265 6 c CA 2.299 58.094 56.329 -0.890 0.000 1.752 6 c CB -0.959 41.447 42.510 -0.174 0.000 1.998 6 c HN 0.687 8.698 8.230 -0.366 0.000 0.489 7 R N -0.950 119.429 120.500 -0.201 0.000 2.237 7 R HA -0.146 4.439 4.340 -0.025 -0.260 0.219 7 R C 0.832 177.125 176.300 -0.012 0.000 1.080 7 R CA 2.137 58.202 56.100 -0.059 0.000 0.995 7 R CB -1.719 28.562 30.300 -0.032 0.000 0.875 7 R HN 0.379 8.520 8.270 -0.190 0.015 0.462 8 H N -1.080 117.898 119.070 -0.153 0.000 2.525 8 H HA -0.006 4.569 4.556 0.031 0.000 0.275 8 H C -0.143 175.315 175.328 0.217 0.000 0.984 8 H CA 0.809 56.863 56.048 0.009 0.000 1.264 8 H CB 1.256 31.014 29.762 -0.006 0.000 1.432 8 H HN -0.321 7.675 8.280 -0.144 0.197 0.549 9 F N -0.673 119.256 119.950 -0.035 0.000 2.602 9 F HA -0.105 4.335 4.527 -0.146 0.000 0.385 9 F C 1.249 177.022 175.800 -0.044 0.000 1.063 9 F CA -0.787 57.179 58.000 -0.058 0.000 1.233 9 F CB -0.412 38.652 39.000 0.107 0.000 1.067 9 F HN -0.776 7.285 8.300 -0.149 0.150 0.564 10 Q N 4.680 124.535 119.800 0.093 0.000 2.119 10 Q HA -0.209 4.173 4.340 0.070 0.000 0.201 10 Q C 0.325 176.438 176.000 0.188 0.000 0.972 10 Q CA 2.004 57.858 55.803 0.086 0.000 0.847 10 Q CB 0.470 29.220 28.738 0.019 0.000 0.903 10 Q HN 0.410 8.690 8.270 0.017 0.000 0.433 11 S N -3.325 112.473 115.700 0.163 0.000 2.776 11 S HA 0.235 4.804 4.470 0.166 0.000 0.306 11 S C 0.152 174.829 174.600 0.128 0.000 1.114 11 S CA -1.286 56.987 58.200 0.122 0.000 0.973 11 S CB 1.418 64.616 63.200 -0.003 0.000 1.250 11 S HN -0.626 7.751 8.310 0.113 0.000 0.549 12 c N 0.406 118.900 118.600 -0.178 0.000 2.799 12 c HA 0.231 4.801 4.570 -0.000 0.000 0.267 12 c C 1.569 175.587 174.090 -0.120 0.000 1.257 12 c CA -0.474 55.697 56.329 -0.264 0.000 1.702 12 c CB -0.793 41.208 42.510 -0.849 0.000 1.934 12 c HN 0.633 8.705 8.230 -0.264 0.000 0.594 13 S N 1.621 117.250 115.700 -0.117 0.000 2.351 13 S HA -0.456 3.948 4.470 -0.110 0.000 0.220 13 S C 1.764 176.306 174.600 -0.097 0.000 1.035 13 S CA 4.157 62.292 58.200 -0.108 0.000 1.031 13 S CB -0.114 63.018 63.200 -0.114 0.000 0.928 13 S HN -0.105 8.085 8.310 -0.121 0.048 0.433 14 Q N -0.224 119.463 119.800 -0.188 0.000 2.230 14 Q HA -0.139 4.037 4.340 -0.274 0.000 0.202 14 Q C 2.322 178.392 176.000 0.117 0.000 0.963 14 Q CA 2.902 58.468 55.803 -0.394 0.000 0.866 14 Q CB -0.335 27.606 28.738 -1.329 0.000 0.931 14 Q HN 0.278 8.427 8.270 -0.202 0.000 0.452 15 c N -2.086 116.764 118.600 0.417 0.000 2.413 15 c HA -0.277 4.779 4.570 0.810 0.000 0.277 15 c C 1.028 175.292 174.090 0.290 0.000 1.265 15 c CA 3.720 60.384 56.329 0.558 0.000 1.752 15 c CB -1.016 41.764 42.510 0.451 0.000 1.998 15 c HN 0.035 8.305 8.230 0.251 0.110 0.489 16 L N -4.765 116.540 121.223 0.136 0.000 2.693 16 L HA 0.177 4.562 4.340 0.076 0.000 0.235 16 L C 0.897 177.788 176.870 0.035 0.000 1.127 16 L CA 0.669 55.544 54.840 0.057 0.000 0.914 16 L CB 0.264 42.310 42.059 -0.022 0.000 1.193 16 L HN -0.278 7.997 8.230 0.090 0.010 0.502 17 S N 0.001 115.727 115.700 0.043 0.000 2.524 17 S HA 0.046 4.516 4.470 0.000 0.000 0.215 17 S C -0.467 174.160 174.600 0.045 0.000 0.986 17 S CA 0.751 58.960 58.200 0.014 0.000 0.911 17 S CB 0.856 64.042 63.200 -0.024 0.000 0.805 17 S HN -0.351 7.809 8.310 0.067 0.191 0.501 18 A N 0.359 123.244 122.820 0.109 0.000 3.410 18 A HA 0.498 4.786 4.320 -0.054 0.000 0.276 18 A C -2.560 175.047 177.584 0.038 0.000 0.995 18 A CA -2.012 50.091 52.037 0.111 0.000 0.934 18 A CB -0.112 19.126 19.000 0.397 0.000 1.191 18 A HN -0.573 7.634 8.150 0.168 0.044 0.511 19 P HA 0.212 4.680 4.420 0.079 0.000 0.222 19 P C -1.601 175.592 177.300 -0.178 0.000 1.153 19 P CA 1.430 64.508 63.100 -0.037 0.000 0.798 19 P CB -1.047 30.654 31.700 0.002 0.000 0.796 20 P HA 0.003 4.291 4.420 -0.219 0.000 0.233 20 P C -0.571 176.537 177.300 -0.320 0.000 1.167 20 P CA 1.236 64.032 63.100 -0.507 0.000 0.770 20 P CB -0.374 30.875 31.700 -0.752 0.000 0.837 21 F N -4.681 115.332 119.950 0.104 0.000 2.704 21 F HA 0.181 4.751 4.527 0.071 0.000 0.304 21 F C -0.679 175.174 175.800 0.089 0.000 1.094 21 F CA -1.897 56.163 58.000 0.098 0.000 1.275 21 F CB 0.711 39.790 39.000 0.132 0.000 1.073 21 F HN -0.684 7.209 8.300 -0.594 0.050 0.586 22 V N -6.558 113.458 119.914 0.170 0.000 3.158 22 V HA 0.282 4.437 4.120 0.059 0.000 0.311 22 V C -1.751 174.378 176.094 0.059 0.000 1.181 22 V CA -2.834 59.517 62.300 0.086 0.000 1.054 22 V CB 3.418 35.276 31.823 0.059 0.000 1.085 22 V HN -1.111 6.958 8.190 0.086 0.172 0.446 23 Q N -1.240 118.580 119.800 0.034 0.000 2.179 23 Q HA 0.049 4.407 4.340 0.031 0.000 0.244 23 Q C -0.451 175.588 176.000 0.064 0.000 0.808 23 Q CA 0.199 56.015 55.803 0.022 0.000 0.955 23 Q CB 1.488 30.207 28.738 -0.032 0.000 1.141 23 Q HN 0.053 8.326 8.270 0.005 0.000 0.485 24 c N -2.838 115.830 118.600 0.113 0.000 2.560 24 c HA 0.355 5.044 4.570 0.199 0.000 0.334 24 c C -0.510 173.925 174.090 0.575 0.000 1.404 24 c CA -1.614 54.861 56.329 0.244 0.000 2.410 24 c CB 1.118 43.691 42.510 0.106 0.000 2.268 24 c HN -0.275 7.985 8.230 0.051 0.000 0.673 25 G N -1.822 107.433 108.800 0.758 0.000 2.721 25 G HA2 0.519 4.734 3.960 0.261 0.000 0.296 25 G HA3 0.519 4.407 3.960 -0.141 -0.013 0.296 25 G C -2.668 172.302 174.900 0.117 0.000 1.383 25 G CA -0.900 44.407 45.100 0.345 0.000 0.788 25 G HN -0.153 8.422 8.290 0.727 0.151 0.500 26 W N 0.119 121.229 121.300 -0.317 0.000 2.315 26 W HA 0.184 4.933 4.660 -0.045 -0.116 0.316 26 W C -2.355 174.061 176.519 -0.172 0.000 1.211 26 W CA -0.105 57.143 57.345 -0.161 0.000 1.201 26 W CB 1.701 31.068 29.460 -0.155 0.000 1.184 26 W HN -0.065 8.016 8.180 -0.165 0.000 0.544 27 c N 9.371 127.789 118.600 -0.302 0.000 2.534 27 c HA 0.240 4.843 4.570 0.055 0.000 0.309 27 c C -0.925 173.164 174.090 -0.001 0.000 1.072 27 c CA -0.769 55.526 56.329 -0.057 0.000 1.441 27 c CB -0.229 42.281 42.510 0.001 0.000 1.906 27 c HN 0.404 8.229 8.230 -0.675 0.000 0.429 28 H N 2.804 121.840 119.070 -0.057 0.000 3.056 28 H HA -0.497 4.093 4.556 0.057 0.000 0.281 28 H C -1.537 173.754 175.328 -0.063 0.000 1.097 28 H CA 2.212 58.253 56.048 -0.012 0.000 1.182 28 H CB -0.546 29.206 29.762 -0.017 0.000 1.312 28 H HN 0.810 9.309 8.280 0.365 0.000 0.338 29 D N -7.349 112.936 120.400 -0.191 0.000 1.832 29 D HA -0.141 4.510 4.640 0.018 0.000 0.054 29 D C -1.436 174.356 176.300 -0.847 0.000 1.451 29 D CA 0.314 54.168 54.000 -0.244 0.000 0.564 29 D CB 0.925 41.658 40.800 -0.111 0.000 3.259 29 D HN -0.252 7.763 8.370 -0.444 0.088 0.191 30 K N 1.246 121.215 120.400 -0.719 0.000 2.090 30 K HA 0.210 3.969 4.320 -0.935 0.000 0.250 30 K C -1.063 174.956 176.600 -0.967 0.000 1.004 30 K CA -1.426 54.368 56.287 -0.822 0.000 0.919 30 K CB 1.689 33.976 32.500 -0.354 0.000 1.045 30 K HN -0.097 7.893 8.250 -0.433 0.000 0.471 31 c N 4.332 122.520 118.600 -0.688 0.000 2.383 31 c HA 0.567 5.165 4.570 -0.216 -0.157 0.350 31 c C -0.878 173.177 174.090 -0.059 0.000 1.173 31 c CA 0.031 56.227 56.329 -0.221 0.000 1.645 31 c CB -2.131 40.457 42.510 0.131 0.000 2.221 31 c HN 0.492 8.398 8.230 -0.540 0.000 0.528 32 V N 4.088 124.017 119.914 0.025 0.000 3.181 32 V HA 0.649 4.811 4.120 0.069 0.000 0.307 32 V C -2.565 173.718 176.094 0.316 0.000 1.310 32 V CA -2.882 59.478 62.300 0.100 0.000 1.067 32 V CB 3.351 35.181 31.823 0.011 0.000 1.081 32 V HN 1.035 9.233 8.190 0.013 0.000 0.453 33 R N -0.490 120.104 120.500 0.156 0.000 2.893 33 R HA 0.285 4.605 4.340 -0.034 0.000 0.245 33 R C 1.556 177.795 176.300 -0.101 0.000 1.192 33 R CA -2.035 54.036 56.100 -0.048 0.000 1.077 33 R CB 3.258 33.425 30.300 -0.222 0.000 1.253 33 R HN 0.173 8.479 8.270 0.059 0.000 0.505 34 S N 3.539 119.056 115.700 -0.305 0.000 2.378 34 S HA -0.402 4.047 4.470 -0.034 0.000 0.229 34 S C 0.992 175.541 174.600 -0.085 0.000 1.052 34 S CA 3.607 61.725 58.200 -0.137 0.000 1.084 34 S CB -0.892 62.185 63.200 -0.204 0.000 0.950 34 S HN 0.685 8.584 8.310 -0.685 0.000 0.440 35 E N -0.932 119.203 120.200 -0.108 0.000 2.253 35 E HA -0.196 4.114 4.350 -0.066 0.000 0.202 35 E C 1.119 177.692 176.600 -0.046 0.000 1.014 35 E CA 2.124 58.481 56.400 -0.071 0.000 0.823 35 E CB -0.412 29.242 29.700 -0.077 0.000 0.736 35 E HN 0.272 8.541 8.360 -0.157 -0.004 0.478 36 E N -3.763 116.417 120.200 -0.033 0.000 2.201 36 E HA 0.097 4.432 4.350 -0.025 0.000 0.193 36 E C 0.397 176.988 176.600 -0.015 0.000 0.957 36 E CA 0.312 56.700 56.400 -0.020 0.000 0.858 36 E CB 1.737 31.431 29.700 -0.010 0.000 0.816 36 E HN 0.154 8.314 8.360 -0.036 0.178 0.475 37 c N 1.408 120.011 118.600 0.004 0.000 2.619 37 c HA -0.063 4.495 4.570 -0.020 0.000 0.389 37 c C 1.693 175.768 174.090 -0.025 0.000 1.314 37 c CA 1.390 57.718 56.329 -0.003 0.000 1.678 37 c CB -2.102 40.440 42.510 0.052 0.000 2.398 37 c HN -0.027 8.137 8.230 0.020 0.078 0.582 38 L N 5.243 126.444 121.223 -0.037 0.000 2.552 38 L HA -0.067 4.254 4.340 -0.031 0.000 0.227 38 L C 1.224 178.069 176.870 -0.042 0.000 1.146 38 L CA 1.948 56.766 54.840 -0.036 0.000 0.858 38 L CB -0.535 41.504 42.059 -0.034 0.000 0.969 38 L HN 0.594 8.799 8.230 -0.042 0.000 0.451 39 S N -1.727 113.936 115.700 -0.061 0.000 2.478 39 S HA -0.007 4.430 4.470 -0.056 0.000 0.222 39 S C 0.808 175.382 174.600 -0.044 0.000 1.008 39 S CA 0.229 58.386 58.200 -0.071 0.000 0.928 39 S CB 0.202 63.314 63.200 -0.147 0.000 0.781 39 S HN -0.394 7.811 8.310 -0.072 0.062 0.518 40 G N 0.215 108.999 108.800 -0.025 0.000 2.175 40 G HA2 -0.326 3.636 3.960 0.003 0.000 0.244 40 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.244 40 G C -0.942 173.984 174.900 0.044 0.000 0.982 40 G CA 0.477 45.579 45.100 0.004 0.000 0.641 40 G HN -0.688 7.447 8.290 -0.028 0.138 0.527 41 T N 0.750 115.318 114.554 0.024 0.000 2.771 41 T HA -0.011 4.404 4.350 0.110 0.000 0.291 41 T C -0.856 173.962 174.700 0.196 0.000 0.954 41 T CA -0.718 61.428 62.100 0.076 0.000 1.045 41 T CB 0.736 69.585 68.868 -0.032 0.000 0.917 41 T HN -0.615 7.525 8.240 -0.037 0.078 0.484 42 W N 8.516 129.833 121.300 0.028 0.000 2.756 42 W HA 0.085 4.775 4.660 0.051 0.000 0.333 42 W C -2.205 174.369 176.519 0.091 0.000 1.025 42 W CA -0.760 56.615 57.345 0.051 0.000 1.246 42 W CB 2.266 31.742 29.460 0.027 0.000 1.358 42 W HN 0.147 8.510 8.180 0.305 0.000 0.444 43 T N 7.344 121.651 114.554 -0.411 0.000 2.779 43 T HA 0.255 4.444 4.350 -0.267 0.000 0.280 43 T C -1.453 172.833 174.700 -0.691 0.000 0.987 43 T CA -1.568 60.306 62.100 -0.378 0.000 0.966 43 T CB 1.947 70.768 68.868 -0.079 0.000 0.933 43 T HN 0.421 8.452 8.240 -0.349 0.000 0.442 44 Q N 8.695 128.097 119.800 -0.663 0.000 2.182 44 Q HA 0.201 4.232 4.340 -0.515 0.000 0.270 44 Q C -1.358 174.503 176.000 -0.232 0.000 0.861 44 Q CA -1.063 54.409 55.803 -0.551 0.000 1.098 44 Q CB 0.510 28.845 28.738 -0.672 0.000 1.188 44 Q HN 0.640 8.628 8.270 -0.469 0.000 0.464 45 Q N -3.074 116.614 119.800 -0.187 0.000 2.406 45 Q HA 0.253 4.521 4.340 -0.121 0.000 0.244 45 Q C -2.476 173.439 176.000 -0.142 0.000 0.884 45 Q CA -0.211 55.513 55.803 -0.131 0.000 0.813 45 Q CB 0.971 29.653 28.738 -0.093 0.000 1.368 45 Q HN -0.681 7.399 8.270 -0.200 0.070 0.439 46 I N -1.124 119.335 120.570 -0.184 0.000 4.420 46 I HA 0.202 4.274 4.170 -0.163 0.000 0.292 46 I C 0.263 176.254 176.117 -0.210 0.000 1.153 46 I CA -0.410 60.760 61.300 -0.217 0.000 1.315 46 I CB 1.244 39.027 38.000 -0.361 0.000 1.616 46 I HN 0.163 8.260 8.210 -0.187 0.000 0.450 47 c N 0.803 119.262 118.600 -0.234 0.000 2.595 47 c HA 0.127 4.584 4.570 -0.189 0.000 0.384 47 c C 0.198 174.211 174.090 -0.127 0.000 1.289 47 c CA 1.001 57.217 56.329 -0.189 0.000 2.372 47 c CB -0.414 41.972 42.510 -0.206 0.000 2.593 47 c HN 0.086 8.156 8.230 -0.267 0.000 0.639 48 L N 0.000 121.161 121.223 -0.104 0.000 2.949 48 L HA 0.000 4.297 4.340 -0.072 0.000 0.249 48 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 48 L CB 0.000 42.019 42.059 -0.066 0.000 0.961 48 L HN 0.000 8.165 8.230 -0.108 0.000 0.502