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 1wuw_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSccRSTLGR NcYNLcRVRG AQKLcANAcR cKLTSGLKcP SSFPK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.557 176.600 -0.071 0.000 0.988 1 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 1 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 2 S N 1.323 116.954 115.700 -0.114 0.000 2.489 2 S HA 0.706 5.177 4.470 0.000 0.000 0.291 2 S C -0.498 173.975 174.600 -0.211 0.000 1.151 2 S CA -0.572 57.467 58.200 -0.268 0.000 1.082 2 S CB 0.814 63.628 63.200 -0.643 0.000 1.019 2 S HN 0.555 nan 8.310 nan 0.000 0.492 3 c N 3.077 121.565 118.600 -0.186 0.000 2.397 3 c HA 0.706 5.277 4.570 0.000 0.000 0.325 3 c C 0.168 174.290 174.090 0.053 0.000 1.201 3 c CA -0.826 55.474 56.329 -0.049 0.000 1.377 3 c CB -0.463 42.043 42.510 -0.006 0.000 2.038 3 c HN 1.020 nan 8.230 nan 0.000 0.457 4 c N 1.685 120.327 118.600 0.070 0.000 2.595 4 c HA 0.500 5.070 4.570 0.000 0.000 0.338 4 c C 1.731 175.858 174.090 0.062 0.000 1.219 4 c CA -0.713 55.675 56.329 0.098 0.000 1.811 4 c CB 1.595 44.111 42.510 0.010 0.000 2.313 4 c HN 0.977 nan 8.230 nan 0.000 0.499 5 R N 0.642 121.123 120.500 -0.032 0.000 2.200 5 R HA 0.107 4.447 4.340 0.000 0.000 0.208 5 R C 0.548 176.774 176.300 -0.124 0.000 1.033 5 R CA 0.784 56.754 56.100 -0.216 0.000 1.000 5 R CB 0.075 30.203 30.300 -0.288 0.000 0.906 5 R HN 0.870 nan 8.270 nan 0.000 0.462 6 S N -2.793 112.873 115.700 -0.055 0.000 2.643 6 S HA 0.204 4.674 4.470 0.000 0.000 0.270 6 S C 0.482 175.077 174.600 -0.009 0.000 1.166 6 S CA -0.902 57.276 58.200 -0.037 0.000 0.815 6 S CB 1.623 64.801 63.200 -0.038 0.000 1.139 6 S HN -0.137 nan 8.310 nan 0.000 0.472 7 T N 1.269 115.820 114.554 -0.005 0.000 2.821 7 T HA 0.042 4.392 4.350 0.000 0.000 0.267 7 T C 1.668 176.379 174.700 0.018 0.000 1.046 7 T CA 1.508 63.613 62.100 0.008 0.000 1.139 7 T CB -0.656 68.214 68.868 0.005 0.000 0.871 7 T HN 0.478 nan 8.240 nan 0.000 0.454 8 L N 0.481 121.711 121.223 0.012 0.000 2.093 8 L HA 0.008 4.348 4.340 0.000 0.000 0.208 8 L C 2.922 179.812 176.870 0.035 0.000 1.085 8 L CA 1.210 56.062 54.840 0.019 0.000 0.755 8 L CB -0.761 41.305 42.059 0.011 0.000 0.904 8 L HN 0.340 nan 8.230 nan 0.000 0.435 9 G N -0.283 108.537 108.800 0.034 0.000 2.402 9 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 9 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 9 G C 1.691 176.645 174.900 0.090 0.000 1.162 9 G CA 0.542 45.676 45.100 0.057 0.000 0.777 9 G HN 0.177 nan 8.290 nan 0.000 0.539 10 R N 1.202 121.744 120.500 0.070 0.000 2.081 10 R HA -0.049 4.291 4.340 0.000 0.000 0.235 10 R C 2.197 178.570 176.300 0.122 0.000 1.131 10 R CA 1.803 57.959 56.100 0.094 0.000 0.960 10 R CB -1.077 29.256 30.300 0.055 0.000 0.856 10 R HN 0.397 nan 8.270 nan 0.000 0.436 11 N N -0.393 118.354 118.700 0.078 0.000 2.069 11 N HA -0.188 4.552 4.740 0.000 0.000 0.191 11 N C 1.822 177.373 175.510 0.069 0.000 1.031 11 N CA 1.785 54.873 53.050 0.063 0.000 0.852 11 N CB -0.799 37.711 38.487 0.039 0.000 1.018 11 N HN 0.374 nan 8.380 nan 0.000 0.423 12 c N -0.354 118.293 118.600 0.078 0.000 2.393 12 c HA -0.185 4.385 4.570 0.000 0.000 0.276 12 c C 2.530 176.676 174.090 0.092 0.000 1.215 12 c CA 1.274 57.648 56.329 0.075 0.000 1.743 12 c CB -1.750 40.810 42.510 0.082 0.000 2.044 12 c HN 0.625 nan 8.230 nan 0.000 0.464 13 Y N 2.094 122.406 120.300 0.019 0.000 2.145 13 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 13 Y C 2.347 178.256 175.900 0.014 0.000 1.145 13 Y CA 2.418 60.530 58.100 0.019 0.000 1.148 13 Y CB -0.506 37.970 38.460 0.025 0.000 0.981 13 Y HN 0.401 nan 8.280 nan 0.000 0.507 14 N N 0.209 118.965 118.700 0.093 0.000 2.120 14 N HA -0.167 4.573 4.740 0.000 0.000 0.188 14 N C 1.629 177.102 175.510 -0.062 0.000 1.024 14 N CA 1.466 54.519 53.050 0.006 0.000 0.852 14 N CB -0.536 37.994 38.487 0.071 0.000 1.003 14 N HN 0.311 nan 8.380 nan 0.000 0.424 15 L N 0.298 121.500 121.223 -0.035 0.000 2.056 15 L HA -0.066 4.275 4.340 0.000 0.000 0.207 15 L C 2.616 179.442 176.870 -0.074 0.000 1.078 15 L CA 1.035 55.851 54.840 -0.039 0.000 0.749 15 L CB -0.970 41.080 42.059 -0.014 0.000 0.901 15 L HN 0.259 nan 8.230 nan 0.000 0.433 16 c N -0.175 118.365 118.600 -0.100 0.000 2.413 16 c HA -0.147 4.423 4.570 0.000 0.000 0.277 16 c C 2.906 176.895 174.090 -0.168 0.000 1.265 16 c CA 0.546 56.803 56.329 -0.120 0.000 1.752 16 c CB -0.806 41.632 42.510 -0.120 0.000 1.998 16 c HN 0.393 nan 8.230 nan 0.000 0.489 17 R N 0.530 120.873 120.500 -0.263 0.000 2.316 17 R HA 0.027 4.367 4.340 0.000 0.000 0.202 17 R C 1.948 178.163 176.300 -0.143 0.000 1.029 17 R CA 0.600 56.536 56.100 -0.275 0.000 1.018 17 R CB -0.730 29.329 30.300 -0.402 0.000 0.888 17 R HN 0.535 nan 8.270 nan 0.000 0.471 18 V N 0.963 120.815 119.914 -0.103 0.000 2.407 18 V HA -0.215 3.905 4.120 0.000 0.000 0.248 18 V C 1.983 178.045 176.094 -0.055 0.000 1.055 18 V CA 1.825 64.087 62.300 -0.063 0.000 1.049 18 V CB -0.201 31.595 31.823 -0.045 0.000 0.662 18 V HN 0.318 nan 8.190 nan 0.000 0.455 19 R N -0.985 119.479 120.500 -0.059 0.000 2.517 19 R HA 0.268 4.608 4.340 0.000 0.000 0.265 19 R C 0.859 177.129 176.300 -0.050 0.000 0.921 19 R CA 0.541 56.614 56.100 -0.045 0.000 1.054 19 R CB 0.728 31.008 30.300 -0.033 0.000 1.340 19 R HN 0.465 nan 8.270 nan 0.000 0.551 20 G N 0.933 109.690 108.800 -0.072 0.000 2.437 20 G HA2 0.575 4.535 3.960 0.000 0.000 0.319 20 G HA3 0.575 4.535 3.960 0.000 0.000 0.319 20 G C -0.297 174.557 174.900 -0.078 0.000 1.158 20 G CA -0.285 44.775 45.100 -0.067 0.000 0.899 20 G HN 0.174 nan 8.290 nan 0.000 0.502 21 A N 0.521 123.313 122.820 -0.047 0.000 2.327 21 A HA 0.342 4.662 4.320 0.000 0.000 0.255 21 A C 1.409 178.981 177.584 -0.020 0.000 1.099 21 A CA -0.057 51.963 52.037 -0.029 0.000 0.801 21 A CB 0.368 19.364 19.000 -0.007 0.000 1.062 21 A HN 0.773 nan 8.150 nan 0.000 0.496 22 Q N 0.033 119.849 119.800 0.026 0.000 2.050 22 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 22 Q C 1.798 177.882 176.000 0.141 0.000 0.980 22 Q CA 2.021 57.897 55.803 0.123 0.000 0.840 22 Q CB -0.210 28.616 28.738 0.146 0.000 0.898 22 Q HN 0.746 nan 8.270 nan 0.000 0.424 23 K N 0.494 120.939 120.400 0.075 0.000 2.057 23 K HA -0.133 4.188 4.320 0.000 0.000 0.206 23 K C 2.124 178.763 176.600 0.065 0.000 1.050 23 K CA 0.884 57.209 56.287 0.063 0.000 0.935 23 K CB -0.162 32.358 32.500 0.033 0.000 0.715 23 K HN 0.115 nan 8.250 nan 0.000 0.439 24 L N 0.645 121.894 121.223 0.044 0.000 2.056 24 L HA -0.206 4.134 4.340 0.000 0.000 0.207 24 L C 2.105 179.005 176.870 0.049 0.000 1.078 24 L CA 1.528 56.388 54.840 0.033 0.000 0.749 24 L CB -0.203 41.862 42.059 0.010 0.000 0.901 24 L HN 0.195 nan 8.230 nan 0.000 0.433 25 c N -0.379 118.249 118.600 0.047 0.000 2.450 25 c HA 0.035 4.606 4.570 0.000 0.000 0.279 25 c C 3.010 177.247 174.090 0.246 0.000 1.335 25 c CA 0.437 56.798 56.329 0.052 0.000 1.749 25 c CB -1.378 41.011 42.510 -0.201 0.000 1.963 25 c HN 0.718 nan 8.230 nan 0.000 0.501 26 A N 1.308 124.311 122.820 0.306 0.000 1.898 26 A HA -0.185 4.135 4.320 0.000 0.000 0.216 26 A C 1.864 179.526 177.584 0.131 0.000 1.181 26 A CA 1.855 54.032 52.037 0.233 0.000 0.620 26 A CB -0.744 18.328 19.000 0.119 0.000 0.819 26 A HN 0.764 nan 8.150 nan 0.000 0.442 27 N N 0.092 118.850 118.700 0.097 0.000 2.106 27 N HA -0.059 4.681 4.740 0.000 0.000 0.188 27 N C 1.986 177.539 175.510 0.071 0.000 1.029 27 N CA 1.041 54.131 53.050 0.067 0.000 0.848 27 N CB -0.255 38.260 38.487 0.047 0.000 1.007 27 N HN 0.477 nan 8.380 nan 0.000 0.423 28 A N 0.301 123.165 122.820 0.073 0.000 1.908 28 A HA -0.140 4.180 4.320 0.000 0.000 0.218 28 A C 1.938 179.568 177.584 0.075 0.000 1.181 28 A CA 1.127 53.201 52.037 0.061 0.000 0.627 28 A CB -0.583 18.446 19.000 0.048 0.000 0.818 28 A HN 0.490 nan 8.150 nan 0.000 0.445 29 c N -1.559 117.109 118.600 0.112 0.000 2.855 29 c HA 0.402 4.973 4.570 0.000 0.000 0.279 29 c C 0.845 175.001 174.090 0.111 0.000 1.270 29 c CA -0.373 56.027 56.329 0.118 0.000 1.702 29 c CB -1.537 41.081 42.510 0.179 0.000 1.949 29 c HN 0.650 nan 8.230 nan 0.000 0.618 30 R N -0.812 119.753 120.500 0.109 0.000 3.336 30 R HA -0.178 4.162 4.340 0.000 0.000 0.260 30 R C -0.225 176.190 176.300 0.191 0.000 1.032 30 R CA 0.295 56.472 56.100 0.129 0.000 0.693 30 R CB -2.659 27.704 30.300 0.104 0.000 1.134 30 R HN 0.546 nan 8.270 nan 0.000 0.433 31 c N 0.009 118.693 118.600 0.140 0.000 2.407 31 c HA 0.575 5.145 4.570 0.000 0.000 0.366 31 c C 0.622 174.698 174.090 -0.023 0.000 1.213 31 c CA -0.754 55.635 56.329 0.100 0.000 2.011 31 c CB 1.634 44.089 42.510 -0.092 0.000 2.306 31 c HN 0.341 nan 8.230 nan 0.000 0.527 32 K N 0.811 121.102 120.400 -0.181 0.000 2.318 32 K HA 0.687 5.007 4.320 0.000 0.000 0.249 32 K C -1.511 174.954 176.600 -0.227 0.000 0.942 32 K CA -0.378 55.726 56.287 -0.305 0.000 0.808 32 K CB 1.617 33.730 32.500 -0.645 0.000 1.189 32 K HN 0.482 nan 8.250 nan 0.000 0.428 33 L N 1.024 122.149 121.223 -0.163 0.000 2.309 33 L HA 0.481 4.821 4.340 0.000 0.000 0.282 33 L C 0.211 177.015 176.870 -0.111 0.000 1.036 33 L CA -0.608 54.163 54.840 -0.114 0.000 0.806 33 L CB 1.730 43.757 42.059 -0.053 0.000 1.220 33 L HN 0.601 nan 8.230 nan 0.000 0.429 34 T N -0.760 113.740 114.554 -0.090 0.000 2.909 34 T HA 0.262 4.612 4.350 0.000 0.000 0.299 34 T C 0.728 175.401 174.700 -0.046 0.000 1.073 34 T CA -0.273 61.782 62.100 -0.074 0.000 0.999 34 T CB 1.636 70.455 68.868 -0.081 0.000 1.098 34 T HN 0.712 nan 8.240 nan 0.000 0.477 35 S N 2.206 117.884 115.700 -0.037 0.000 2.496 35 S HA 0.256 4.726 4.470 0.000 0.000 0.224 35 S C 1.307 175.895 174.600 -0.020 0.000 0.996 35 S CA 0.143 58.329 58.200 -0.024 0.000 0.927 35 S CB -0.292 62.896 63.200 -0.020 0.000 0.774 35 S HN 0.894 nan 8.310 nan 0.000 0.524 36 G N 1.206 109.991 108.800 -0.024 0.000 2.516 36 G HA2 0.493 4.453 3.960 0.000 0.000 0.276 36 G HA3 0.493 4.453 3.960 0.000 0.000 0.276 36 G C 0.080 174.970 174.900 -0.017 0.000 1.390 36 G CA -0.494 44.594 45.100 -0.019 0.000 1.050 36 G HN 0.314 nan 8.290 nan 0.000 0.519 37 L N -1.327 119.888 121.223 -0.012 0.000 2.966 37 L HA 0.413 4.753 4.340 0.000 0.000 0.262 37 L C 0.641 177.506 176.870 -0.008 0.000 1.165 37 L CA 0.209 55.043 54.840 -0.009 0.000 0.978 37 L CB 0.344 42.400 42.059 -0.005 0.000 1.337 37 L HN 0.345 nan 8.230 nan 0.000 0.563 38 K N 0.080 120.474 120.400 -0.010 0.000 2.376 38 K HA 0.533 4.853 4.320 0.000 0.000 0.257 38 K C -1.049 175.547 176.600 -0.008 0.000 0.939 38 K CA -0.467 55.817 56.287 -0.005 0.000 0.809 38 K CB 1.405 33.903 32.500 -0.002 0.000 1.121 38 K HN -0.046 nan 8.250 nan 0.000 0.425 39 c N 5.426 124.026 118.600 0.001 0.000 2.536 39 c HA 0.381 4.951 4.570 0.000 0.000 0.396 39 c C -2.012 172.099 174.090 0.034 0.000 1.279 39 c CA -1.286 55.050 56.329 0.011 0.000 2.148 39 c CB -0.034 42.493 42.510 0.028 0.000 2.584 39 c HN 0.714 nan 8.230 nan 0.000 0.579 40 P HA 0.043 nan 4.420 nan 0.000 0.262 40 P C 0.450 177.824 177.300 0.123 0.000 1.182 40 P CA 0.543 63.694 63.100 0.085 0.000 0.761 40 P CB 0.428 32.193 31.700 0.110 0.000 0.795 41 S N 1.508 117.255 115.700 0.077 0.000 2.493 41 S HA -0.133 4.337 4.470 0.000 0.000 0.243 41 S C 1.658 176.283 174.600 0.041 0.000 0.991 41 S CA 1.464 59.694 58.200 0.050 0.000 0.957 41 S CB -0.657 62.559 63.200 0.027 0.000 0.756 41 S HN 0.645 nan 8.310 nan 0.000 0.521 42 S N 0.469 116.218 115.700 0.080 0.000 2.489 42 S HA 0.133 4.603 4.470 0.000 0.000 0.228 42 S C 0.303 174.786 174.600 -0.196 0.000 0.995 42 S CA 0.299 58.491 58.200 -0.015 0.000 0.934 42 S CB -0.283 62.973 63.200 0.094 0.000 0.771 42 S HN 0.474 nan 8.310 nan 0.000 0.522 43 F N 1.988 121.923 119.950 -0.025 0.000 2.564 43 F HA 0.407 4.935 4.527 0.000 0.000 0.329 43 F C -2.259 173.519 175.800 -0.038 0.000 1.458 43 F CA -2.251 55.728 58.000 -0.035 0.000 1.117 43 F CB 1.630 40.604 39.000 -0.044 0.000 1.383 43 F HN 0.015 nan 8.300 nan 0.000 0.571 44 P HA 0.030 nan 4.420 nan 0.000 0.251 44 P C 0.292 177.604 177.300 0.020 0.000 1.223 44 P CA 0.521 63.643 63.100 0.036 0.000 0.796 44 P CB 0.697 32.402 31.700 0.009 0.000 1.068 45 K N 0.000 120.410 120.400 0.016 0.000 2.780 45 K HA 0.000 4.320 4.320 0.000 0.000 0.191 45 K CA 0.000 56.291 56.287 0.007 0.000 0.838 45 K CB 0.000 32.500 32.500 0.001 0.000 1.064 45 K HN 0.000 nan 8.250 nan 0.000 0.543