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 1njq_1_A DATA FIRST_RESID 1 DATA SEQUENCE WPPRSYTCSF CKREFRSAQA LGGHMNVHRR DRARLRL 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 W HA 0.000 4.749 4.660 0.148 0.000 0.303 1 W C 0.000 176.619 176.519 0.167 0.000 1.175 1 W CA 0.000 57.470 57.345 0.208 0.000 1.226 1 W CB 0.000 29.689 29.460 0.381 0.000 1.126 2 P HA 0.208 4.682 4.420 0.090 0.000 0.272 2 P C -1.675 175.618 177.300 -0.012 0.000 1.230 2 P CA -0.699 62.466 63.100 0.109 0.000 0.788 2 P CB -0.316 31.425 31.700 0.067 0.000 0.949 3 P HA -0.078 4.093 4.420 -0.415 0.000 0.288 3 P C -0.308 176.869 177.300 -0.207 0.000 1.291 3 P CA -0.143 62.833 63.100 -0.207 0.000 0.766 3 P CB 0.589 32.237 31.700 -0.086 0.000 1.242 4 R N -0.771 119.614 120.500 -0.192 0.000 2.690 4 R HA -0.170 4.107 4.340 -0.106 0.000 0.306 4 R C -0.735 175.464 176.300 -0.168 0.000 0.979 4 R CA -0.074 55.943 56.100 -0.138 0.000 0.761 4 R CB -1.483 28.769 30.300 -0.079 0.000 2.077 4 R HN 0.525 8.694 8.270 -0.168 0.000 0.486 5 S N -3.286 112.305 115.700 -0.181 0.000 3.650 5 S HA -0.345 4.094 4.470 -0.051 0.000 0.800 5 S C -1.387 173.082 174.600 -0.218 0.000 1.435 5 S CA 1.185 59.304 58.200 -0.135 0.000 1.244 5 S CB 0.026 63.179 63.200 -0.080 0.000 0.437 5 S HN -0.082 8.138 8.310 -0.151 0.000 0.571 6 Y N -0.237 120.079 120.300 0.028 0.000 2.429 6 Y HA 0.183 4.746 4.550 0.021 0.000 0.342 6 Y C -0.601 175.235 175.900 -0.106 0.000 1.004 6 Y CA -0.399 57.723 58.100 0.038 0.000 1.075 6 Y CB 3.835 42.364 38.460 0.115 0.000 1.214 6 Y HN -0.093 8.191 8.280 0.228 0.133 0.455 7 T N 3.465 118.079 114.554 0.100 0.000 2.861 7 T HA 0.891 5.375 4.350 -0.330 -0.333 0.287 7 T C -1.454 173.307 174.700 0.103 0.000 1.003 7 T CA -1.730 60.343 62.100 -0.045 0.000 0.977 7 T CB 2.624 71.465 68.868 -0.045 0.000 0.996 7 T HN 0.024 8.359 8.240 0.158 0.000 0.448 8 C N 5.959 125.393 119.300 0.223 0.000 2.576 8 C HA 0.126 4.708 4.460 0.204 0.000 0.401 8 C C 0.589 175.704 174.990 0.208 0.000 1.314 8 C CA -0.864 58.336 59.018 0.303 0.000 1.855 8 C CB 0.627 28.752 27.740 0.642 0.000 2.537 8 C HN 0.248 8.562 8.230 0.140 0.000 0.578 9 S N 7.778 123.610 115.700 0.221 0.000 2.803 9 S HA -0.004 4.552 4.470 0.144 0.000 0.228 9 S C -0.188 174.493 174.600 0.134 0.000 0.953 9 S CA 1.592 59.905 58.200 0.188 0.000 0.983 9 S CB -0.814 62.532 63.200 0.244 0.000 0.784 9 S HN 0.636 9.099 8.310 0.254 0.000 0.498 10 F N 0.995 120.928 119.950 -0.028 0.000 2.495 10 F HA 0.243 4.740 4.527 -0.051 0.000 0.272 10 F C -0.015 175.782 175.800 -0.005 0.000 0.919 10 F CA 2.193 60.137 58.000 -0.094 0.000 1.178 10 F CB 3.283 42.058 39.000 -0.375 0.000 1.030 10 F HN -0.689 7.645 8.300 0.243 0.112 0.777 11 C N -3.995 115.486 119.300 0.302 0.000 3.183 11 C HA 0.280 4.891 4.460 0.252 0.000 0.285 11 C C 0.098 175.203 174.990 0.193 0.000 1.313 11 C CA -1.781 57.413 59.018 0.293 0.000 1.711 11 C CB 0.330 28.336 27.740 0.444 0.000 2.135 11 C HN -0.417 7.989 8.230 0.294 0.000 0.651 12 K N -1.203 119.289 120.400 0.153 0.000 3.088 12 K HA -0.445 4.061 4.320 0.062 -0.149 0.273 12 K C -0.478 176.113 176.600 -0.015 0.000 1.111 12 K CA 0.955 57.281 56.287 0.065 0.000 0.803 12 K CB -1.989 30.532 32.500 0.036 0.000 1.226 12 K HN -0.272 8.022 8.250 0.162 0.053 0.485 13 R N -1.318 119.175 120.500 -0.011 0.000 2.734 13 R HA -0.140 4.071 4.340 -0.215 0.000 0.266 13 R C -1.155 174.737 176.300 -0.680 0.000 1.044 13 R CA 0.412 56.350 56.100 -0.270 0.000 1.128 13 R CB 0.921 31.043 30.300 -0.297 0.000 1.010 13 R HN -0.613 7.705 8.270 0.155 0.045 0.461 14 E N 0.977 120.680 120.200 -0.829 0.000 2.187 14 E HA 0.760 4.756 4.350 -0.857 -0.160 0.268 14 E C -0.792 175.131 176.600 -1.128 0.000 0.896 14 E CA -1.470 54.403 56.400 -0.878 0.000 0.766 14 E CB 2.233 31.699 29.700 -0.390 0.000 1.142 14 E HN 0.069 8.066 8.360 -0.605 0.000 0.408 15 F N 1.605 121.530 119.950 -0.041 0.000 3.102 15 F HA 0.452 4.967 4.527 -0.021 0.000 0.359 15 F C -0.871 174.967 175.800 0.062 0.000 1.243 15 F CA -1.740 56.250 58.000 -0.016 0.000 1.215 15 F CB 1.745 40.713 39.000 -0.053 0.000 1.549 15 F HN 0.740 8.300 8.300 -1.054 0.107 0.657 16 R N 2.247 122.843 120.500 0.161 0.000 2.152 16 R HA -0.259 4.184 4.340 0.172 0.000 0.232 16 R C -0.514 175.936 176.300 0.249 0.000 1.117 16 R CA 1.586 57.791 56.100 0.175 0.000 0.981 16 R CB -0.443 29.897 30.300 0.067 0.000 0.870 16 R HN 0.285 8.592 8.270 0.062 0.000 0.451 17 S N -2.748 113.082 115.700 0.217 0.000 2.465 17 S HA 0.207 4.754 4.470 0.129 0.000 0.279 17 S C 0.244 174.903 174.600 0.098 0.000 1.201 17 S CA -2.139 56.149 58.200 0.147 0.000 1.053 17 S CB 1.574 64.831 63.200 0.096 0.000 0.953 17 S HN -0.776 7.635 8.310 0.224 0.034 0.488 18 A N 7.421 130.273 122.820 0.054 0.000 1.986 18 A HA -0.394 3.828 4.320 -0.163 0.000 0.220 18 A C 2.221 179.743 177.584 -0.103 0.000 1.171 18 A CA 3.126 55.126 52.037 -0.062 0.000 0.640 18 A CB -0.700 18.287 19.000 -0.021 0.000 0.811 18 A HN 1.113 9.325 8.150 0.103 0.000 0.451 19 Q N -1.783 117.987 119.800 -0.049 0.000 2.077 19 Q HA -0.357 3.950 4.340 -0.056 0.000 0.206 19 Q C 2.486 178.431 176.000 -0.092 0.000 0.989 19 Q CA 3.369 59.140 55.803 -0.053 0.000 0.853 19 Q CB -0.531 28.197 28.738 -0.017 0.000 0.907 19 Q HN 0.529 8.785 8.270 -0.010 0.008 0.418 20 A N -0.677 122.089 122.820 -0.090 0.000 1.897 20 A HA -0.184 4.081 4.320 -0.092 0.000 0.215 20 A C 1.884 179.176 177.584 -0.488 0.000 1.181 20 A CA 2.460 54.412 52.037 -0.143 0.000 0.620 20 A CB -0.685 18.349 19.000 0.056 0.000 0.821 20 A HN -0.576 7.554 8.150 -0.034 0.000 0.443 21 L N -1.075 119.720 121.223 -0.714 0.000 1.971 21 L HA -0.443 2.674 4.340 -2.039 0.000 0.215 21 L C 2.055 178.581 176.870 -0.574 0.000 1.072 21 L CA 2.688 56.889 54.840 -1.067 0.000 0.758 21 L CB -0.274 41.341 42.059 -0.741 0.000 0.889 21 L HN -0.259 7.716 8.230 -0.424 0.000 0.433 22 G N -3.301 105.288 108.800 -0.353 0.000 2.459 22 G HA2 -0.426 3.418 3.960 -0.193 0.000 0.217 22 G HA3 -0.426 3.440 3.960 -0.156 0.000 0.217 22 G C 1.236 176.035 174.900 -0.168 0.000 1.183 22 G CA 2.282 47.256 45.100 -0.211 0.000 0.776 22 G HN 0.422 8.525 8.290 -0.312 0.000 0.552 23 G N 0.604 109.313 108.800 -0.152 0.000 2.462 23 G HA2 -0.369 3.534 3.960 -0.095 0.000 0.220 23 G HA3 -0.369 3.536 3.960 -0.090 0.000 0.220 23 G C 0.332 175.168 174.900 -0.107 0.000 1.121 23 G CA 1.618 46.652 45.100 -0.110 0.000 0.758 23 G HN -0.609 7.587 8.290 -0.158 0.000 0.559 24 H N 3.221 122.137 119.070 -0.256 0.000 2.363 24 H HA -0.079 4.377 4.556 -0.168 0.000 0.301 24 H C 2.115 177.384 175.328 -0.098 0.000 1.074 24 H CA 2.972 58.893 56.048 -0.212 0.000 1.354 24 H CB 0.205 29.762 29.762 -0.341 0.000 1.397 24 H HN -0.399 7.626 8.280 -0.182 0.145 0.516 25 M N -0.880 118.575 119.600 -0.242 0.000 2.213 25 M HA -0.358 4.072 4.480 -0.084 0.000 0.263 25 M C 1.427 177.643 176.300 -0.140 0.000 1.062 25 M CA 1.644 56.851 55.300 -0.155 0.000 1.105 25 M CB -0.883 31.656 32.600 -0.102 0.000 1.385 25 M HN -0.360 7.806 8.290 -0.207 0.000 0.417 26 N N -0.136 118.476 118.700 -0.147 0.000 2.104 26 N HA -0.286 4.395 4.740 -0.097 0.000 0.190 26 N C 2.094 177.505 175.510 -0.166 0.000 1.024 26 N CA 3.101 56.076 53.050 -0.126 0.000 0.853 26 N CB 0.067 38.492 38.487 -0.102 0.000 1.008 26 N HN -0.785 7.416 8.380 -0.144 0.093 0.424 27 V N -0.775 118.991 119.914 -0.247 0.000 2.720 27 V HA -0.348 3.647 4.120 -0.209 0.000 0.256 27 V C 0.234 176.080 176.094 -0.412 0.000 1.082 27 V CA 2.558 64.671 62.300 -0.312 0.000 1.101 27 V CB 0.140 31.776 31.823 -0.313 0.000 0.693 27 V HN -0.599 7.445 8.190 -0.243 0.000 0.479 28 H N -2.370 116.516 119.070 -0.307 0.000 2.275 28 H HA 0.003 4.337 4.556 -0.369 0.000 0.315 28 H C 0.785 175.937 175.328 -0.294 0.000 1.058 28 H CA 1.777 57.593 56.048 -0.387 0.000 1.387 28 H CB 0.573 29.981 29.762 -0.590 0.000 1.435 28 H HN -0.945 6.970 8.280 -0.441 0.101 0.530 29 R N -2.809 117.624 120.500 -0.111 0.000 3.610 29 R HA -0.426 3.873 4.340 -0.069 0.000 0.274 29 R C -1.567 174.688 176.300 -0.075 0.000 1.123 29 R CA 0.956 57.004 56.100 -0.087 0.000 0.747 29 R CB -1.591 28.666 30.300 -0.072 0.000 1.149 29 R HN -0.268 7.949 8.270 -0.089 0.000 0.471 30 R N -0.526 119.907 120.500 -0.112 0.000 2.265 30 R HA 0.180 4.510 4.340 -0.017 0.000 0.328 30 R C -0.723 175.601 176.300 0.039 0.000 0.969 30 R CA -0.388 55.687 56.100 -0.043 0.000 0.832 30 R CB 0.689 30.960 30.300 -0.048 0.000 1.139 30 R HN -0.175 7.942 8.270 -0.213 0.026 0.457 31 D N 2.631 123.060 120.400 0.048 0.000 8.589 31 D HA -0.420 4.248 4.640 0.047 0.000 0.344 31 D C 0.575 176.918 176.300 0.071 0.000 2.817 31 D CA 1.355 55.395 54.000 0.067 0.000 1.929 31 D CB 0.384 41.242 40.800 0.095 0.000 1.170 31 D HN 0.307 8.693 8.370 0.027 0.000 1.202 32 R N -3.822 116.716 120.500 0.065 0.000 1.706 32 R HA -0.447 3.921 4.340 0.047 0.000 0.091 32 R C -0.941 175.382 176.300 0.039 0.000 0.932 32 R CA 1.516 57.650 56.100 0.057 0.000 1.944 32 R CB -0.999 29.351 30.300 0.084 0.000 0.506 32 R HN 0.387 8.691 8.270 0.057 0.000 0.707 33 A N 0.429 123.271 122.820 0.037 0.000 1.670 33 A HA -0.331 4.002 4.320 0.022 0.000 0.227 33 A C 1.173 178.768 177.584 0.018 0.000 1.213 33 A CA 0.823 52.874 52.037 0.023 0.000 0.731 33 A CB -0.690 18.318 19.000 0.013 0.000 1.183 33 A HN 0.057 8.138 8.150 0.043 0.095 0.254 34 R N 1.330 121.842 120.500 0.021 0.000 3.594 34 R HA -0.429 3.918 4.340 0.012 0.000 0.317 34 R C 0.714 177.018 176.300 0.006 0.000 0.681 34 R CA 1.825 57.932 56.100 0.011 0.000 1.656 34 R CB -0.532 29.770 30.300 0.004 0.000 1.720 34 R HN 0.625 8.913 8.270 0.030 0.000 0.480 35 L N -4.110 117.119 121.223 0.010 0.000 3.888 35 L HA -0.402 3.998 4.340 0.011 -0.054 0.362 35 L C -0.152 176.718 176.870 -0.001 0.000 0.963 35 L CA 3.083 57.928 54.840 0.008 0.000 2.926 35 L CB -0.758 41.308 42.059 0.011 0.000 0.851 35 L HN 0.256 8.376 8.230 0.014 0.119 0.728 36 R N -4.475 116.021 120.500 -0.008 0.000 3.054 36 R HA 0.163 4.497 4.340 -0.009 0.000 0.112 36 R C -0.662 175.627 176.300 -0.018 0.000 0.821 36 R CA 0.122 56.214 56.100 -0.013 0.000 2.011 36 R CB 2.047 32.338 30.300 -0.015 0.000 1.632 36 R HN 0.271 8.425 8.270 -0.010 0.111 0.493 37 L N 0.000 121.206 121.223 -0.028 0.000 2.949 37 L HA 0.000 4.325 4.340 -0.026 0.000 0.249 37 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 37 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 37 L HN 0.000 8.211 8.230 -0.032 0.000 0.502