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 1vor_1_I DATA FIRST_RESID 1 DATA SEQUENCE MQVILLEPSR LGKTGEVVSV KDGYARNWLI PQGLAVSATR TNMKTLEAQL DATA SEQUENCE RS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 Q N 1.294 121.101 119.800 0.010 0.000 2.271 2 Q HA 0.300 4.640 4.340 0.000 0.000 0.273 2 Q C 0.173 176.179 176.000 0.010 0.000 1.051 2 Q CA 0.072 55.880 55.803 0.010 0.000 0.901 2 Q CB 0.809 29.551 28.738 0.007 0.000 1.174 2 Q HN 0.537 nan 8.270 nan 0.000 0.385 3 V N 3.642 123.564 119.914 0.013 0.000 2.232 3 V HA -0.145 3.975 4.120 0.000 0.000 0.239 3 V C 1.042 177.142 176.094 0.009 0.000 1.040 3 V CA 1.273 63.581 62.300 0.014 0.000 0.996 3 V CB -0.933 30.901 31.823 0.019 0.000 0.638 3 V HN 0.957 nan 8.190 nan 0.000 0.453 4 I N -1.356 119.219 120.570 0.008 0.000 9.092 4 I HA -0.162 4.008 4.170 0.000 0.000 0.126 4 I C -0.747 175.372 176.117 0.003 0.000 1.832 4 I CA 0.560 61.862 61.300 0.005 0.000 2.088 4 I CB -0.674 37.327 38.000 0.002 0.000 3.892 4 I HN 0.336 nan 8.210 nan 0.000 0.185 5 L N 2.483 123.706 121.223 0.001 0.000 2.794 5 L HA 0.721 5.061 4.340 0.000 0.000 0.261 5 L C -0.855 176.012 176.870 -0.005 0.000 0.989 5 L CA -0.273 54.566 54.840 -0.002 0.000 0.900 5 L CB 1.755 43.815 42.059 0.001 0.000 1.473 5 L HN 0.685 nan 8.230 nan 0.000 0.414 6 L N 0.447 121.664 121.223 -0.009 0.000 3.712 6 L HA 0.400 4.740 4.340 0.000 0.000 0.357 6 L C -0.249 176.614 176.870 -0.013 0.000 1.071 6 L CA -0.042 54.792 54.840 -0.010 0.000 1.346 6 L CB 0.502 42.555 42.059 -0.011 0.000 1.923 6 L HN 0.758 nan 8.230 nan 0.000 0.621 7 E N 2.854 123.043 120.200 -0.018 0.000 2.014 7 E HA 0.247 4.597 4.350 0.000 0.000 0.275 7 E C -2.128 174.460 176.600 -0.020 0.000 0.997 7 E CA -2.003 54.383 56.400 -0.023 0.000 0.804 7 E CB 1.050 30.729 29.700 -0.034 0.000 1.090 7 E HN 0.141 nan 8.360 nan 0.000 0.401 8 P HA 0.117 nan 4.420 nan 0.000 0.342 8 P C -0.298 176.995 177.300 -0.013 0.000 1.397 8 P CA -0.025 63.068 63.100 -0.011 0.000 0.838 8 P CB 0.317 32.012 31.700 -0.008 0.000 2.030 9 S N -3.121 112.575 115.700 -0.008 0.000 2.857 9 S HA -0.146 4.324 4.470 0.000 0.000 0.268 9 S C 0.244 174.845 174.600 0.001 0.000 1.297 9 S CA 0.953 59.150 58.200 -0.006 0.000 1.280 9 S CB -1.405 61.786 63.200 -0.014 0.000 1.562 9 S HN 0.595 nan 8.310 nan 0.000 0.661 10 R N -0.229 120.274 120.500 0.004 0.000 2.659 10 R HA 0.432 4.772 4.340 0.000 0.000 0.290 10 R C -1.503 174.806 176.300 0.016 0.000 1.253 10 R CA -0.796 55.312 56.100 0.014 0.000 1.010 10 R CB 0.826 31.137 30.300 0.018 0.000 1.236 10 R HN 0.150 nan 8.270 nan 0.000 0.413 11 L N 2.130 123.364 121.223 0.017 0.000 3.389 11 L HA -0.256 4.084 4.340 0.000 0.000 0.644 11 L C 0.945 177.823 176.870 0.013 0.000 1.039 11 L CA 1.803 56.653 54.840 0.017 0.000 1.211 11 L CB -1.202 40.871 42.059 0.023 0.000 1.459 11 L HN 1.066 nan 8.230 nan 0.000 0.785 12 G N 1.566 110.372 108.800 0.009 0.000 2.591 12 G HA2 -0.342 3.618 3.960 0.000 0.000 0.278 12 G HA3 -0.342 3.618 3.960 0.000 0.000 0.278 12 G C 0.599 175.502 174.900 0.005 0.000 1.293 12 G CA 0.707 45.811 45.100 0.007 0.000 0.930 12 G HN 0.988 nan 8.290 nan 0.000 0.562 13 K N -1.697 118.705 120.400 0.003 0.000 2.479 13 K HA 0.079 4.399 4.320 0.000 0.000 0.175 13 K C 1.609 178.209 176.600 0.000 0.000 1.873 13 K CA 1.325 57.613 56.287 0.000 0.000 1.147 13 K CB -0.400 32.099 32.500 -0.002 0.000 1.777 13 K HN 1.168 nan 8.250 nan 0.000 0.558 14 T N -0.885 113.670 114.554 0.002 0.000 2.625 14 T HA 0.332 4.682 4.350 0.000 0.000 0.357 14 T C 0.881 175.583 174.700 0.002 0.000 1.053 14 T CA 0.094 62.195 62.100 0.001 0.000 1.037 14 T CB 0.496 69.365 68.868 0.002 0.000 1.123 14 T HN 0.215 nan 8.240 nan 0.000 0.520 15 G N -0.260 108.541 108.800 0.002 0.000 2.461 15 G HA2 0.606 4.566 3.960 0.000 0.000 0.329 15 G HA3 0.606 4.566 3.960 0.000 0.000 0.329 15 G C -0.810 174.094 174.900 0.005 0.000 1.170 15 G CA -0.686 44.416 45.100 0.003 0.000 0.935 15 G HN 1.035 nan 8.290 nan 0.000 0.492 16 E N -1.011 119.193 120.200 0.007 0.000 2.401 16 E HA 0.063 4.413 4.350 0.000 0.000 0.283 16 E C -1.728 174.878 176.600 0.010 0.000 1.053 16 E CA -0.929 55.476 56.400 0.008 0.000 0.842 16 E CB 1.105 30.810 29.700 0.010 0.000 1.222 16 E HN 0.731 nan 8.360 nan 0.000 0.429 17 V N 1.820 121.740 119.914 0.010 0.000 2.525 17 V HA 0.369 4.489 4.120 0.000 0.000 0.326 17 V C -1.128 174.974 176.094 0.013 0.000 1.477 17 V CA -0.035 62.272 62.300 0.011 0.000 1.579 17 V CB -0.471 31.358 31.823 0.009 0.000 1.489 17 V HN 0.447 nan 8.190 nan 0.000 0.541 18 V N 3.164 123.087 119.914 0.015 0.000 2.760 18 V HA 0.593 4.713 4.120 0.000 0.000 0.309 18 V C -0.229 175.879 176.094 0.023 0.000 1.077 18 V CA -0.221 62.089 62.300 0.018 0.000 0.910 18 V CB 2.515 34.348 31.823 0.016 0.000 1.008 18 V HN 0.602 nan 8.190 nan 0.000 0.424 19 S N 2.106 117.822 115.700 0.026 0.000 2.395 19 S HA 0.385 4.855 4.470 0.000 0.000 0.207 19 S C 0.507 175.128 174.600 0.035 0.000 1.454 19 S CA -0.505 57.716 58.200 0.035 0.000 1.211 19 S CB 1.077 64.300 63.200 0.039 0.000 1.093 19 S HN 0.370 nan 8.310 nan 0.000 0.472 20 V N 2.392 122.327 119.914 0.036 0.000 2.233 20 V HA -0.171 3.949 4.120 0.000 0.000 0.247 20 V C 1.500 177.614 176.094 0.035 0.000 1.050 20 V CA 1.467 63.786 62.300 0.032 0.000 1.010 20 V CB -0.762 31.081 31.823 0.034 0.000 0.637 20 V HN 0.728 nan 8.190 nan 0.000 0.444 21 K N 1.160 121.591 120.400 0.052 0.000 2.276 21 K HA 0.073 4.393 4.320 0.000 0.000 0.259 21 K C -0.369 176.264 176.600 0.055 0.000 1.001 21 K CA -0.272 56.049 56.287 0.058 0.000 0.927 21 K CB 0.090 32.653 32.500 0.105 0.000 0.969 21 K HN 0.200 nan 8.250 nan 0.000 0.490 22 D N 1.309 121.728 120.400 0.031 0.000 2.662 22 D HA 0.100 4.740 4.640 0.000 0.000 0.228 22 D C 1.036 177.387 176.300 0.086 0.000 1.093 22 D CA 0.546 54.559 54.000 0.022 0.000 1.075 22 D CB -0.670 40.104 40.800 -0.043 0.000 1.122 22 D HN 0.819 nan 8.370 nan 0.000 0.475 23 G N 0.817 109.686 108.800 0.114 0.000 2.175 23 G HA2 -0.376 3.584 3.960 0.000 0.000 0.265 23 G HA3 -0.376 3.584 3.960 0.000 0.000 0.265 23 G C 0.385 175.443 174.900 0.263 0.000 0.979 23 G CA -0.160 45.032 45.100 0.153 0.000 0.663 23 G HN 0.461 nan 8.290 nan 0.000 0.533 24 Y N 1.269 121.596 120.300 0.045 0.000 2.960 24 Y HA 0.566 5.116 4.550 0.000 0.000 0.393 24 Y C 1.786 177.747 175.900 0.103 0.000 1.118 24 Y CA -0.153 57.988 58.100 0.068 0.000 1.850 24 Y CB -0.334 38.163 38.460 0.062 0.000 1.827 24 Y HN 0.352 nan 8.280 nan 0.000 0.463 25 A N 0.791 123.683 122.820 0.119 0.000 1.849 25 A HA -0.005 4.315 4.320 0.000 0.000 0.214 25 A C 1.503 179.089 177.584 0.003 0.000 1.269 25 A CA 0.050 52.133 52.037 0.077 0.000 0.605 25 A CB -0.237 18.792 19.000 0.047 0.000 0.937 25 A HN 0.381 nan 8.150 nan 0.000 0.461 26 R N 0.955 121.428 120.500 -0.044 0.000 3.206 26 R HA 0.069 4.409 4.340 0.000 0.000 0.209 26 R C -0.560 175.624 176.300 -0.194 0.000 1.632 26 R CA 0.434 56.482 56.100 -0.087 0.000 1.234 26 R CB -0.554 29.709 30.300 -0.062 0.000 1.270 26 R HN 0.572 nan 8.270 nan 0.000 0.665 27 N N 0.799 119.372 118.700 -0.213 0.000 1.861 27 N HA -0.057 4.683 4.740 0.000 0.000 0.237 27 N C -0.438 175.051 175.510 -0.035 0.000 1.457 27 N CA 0.153 52.985 53.050 -0.363 0.000 0.707 27 N CB 0.057 37.785 38.487 -1.266 0.000 1.074 27 N HN 0.521 nan 8.380 nan 0.000 0.595 28 W N 0.454 121.660 121.300 -0.156 0.000 2.060 28 W HA 0.390 5.050 4.660 0.000 0.000 0.163 28 W C -0.973 175.530 176.519 -0.028 0.000 0.806 28 W CA 0.319 57.634 57.345 -0.049 0.000 0.984 28 W CB 0.181 29.655 29.460 0.024 0.000 0.693 28 W HN -0.211 nan 8.180 nan 0.000 0.664 29 L N 2.732 123.909 121.223 -0.077 0.000 2.923 29 L HA 0.331 4.671 4.340 0.000 0.000 0.231 29 L C 0.491 177.272 176.870 -0.148 0.000 1.300 29 L CA 0.430 55.156 54.840 -0.190 0.000 1.184 29 L CB -0.680 41.350 42.059 -0.049 0.000 1.511 29 L HN 0.215 nan 8.230 nan 0.000 0.448 30 I N 0.149 120.616 120.570 -0.172 0.000 5.409 30 I HA 0.146 4.316 4.170 0.000 0.000 0.367 30 I C -1.739 174.308 176.117 -0.117 0.000 1.127 30 I CA 0.352 61.581 61.300 -0.118 0.000 1.619 30 I CB 0.452 38.404 38.000 -0.079 0.000 2.019 30 I HN 0.010 nan 8.210 nan 0.000 0.684 31 P HA 0.346 nan 4.420 nan 0.000 0.259 31 P C -0.443 176.783 177.300 -0.122 0.000 1.530 31 P CA 0.431 63.472 63.100 -0.097 0.000 1.022 31 P CB 0.261 31.928 31.700 -0.055 0.000 1.514 32 Q N -0.447 119.248 119.800 -0.175 0.000 2.275 32 Q HA 0.344 4.684 4.340 0.000 0.000 0.314 32 Q C 0.758 176.664 176.000 -0.156 0.000 0.851 32 Q CA 0.266 55.962 55.803 -0.177 0.000 1.083 32 Q CB 0.780 29.351 28.738 -0.279 0.000 1.341 32 Q HN 0.329 nan 8.270 nan 0.000 0.402 33 G N -0.194 108.536 108.800 -0.116 0.000 2.232 33 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 33 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 33 G C 0.451 175.295 174.900 -0.093 0.000 0.996 33 G CA -0.019 45.025 45.100 -0.094 0.000 0.626 33 G HN 0.267 nan 8.290 nan 0.000 0.509 34 L N -0.333 120.820 121.223 -0.118 0.000 2.788 34 L HA 0.764 5.104 4.340 0.000 0.000 0.151 34 L C 2.045 178.870 176.870 -0.074 0.000 1.548 34 L CA 1.686 56.467 54.840 -0.100 0.000 2.184 34 L CB -0.123 41.861 42.059 -0.126 0.000 2.730 34 L HN 0.974 nan 8.230 nan 0.000 0.588 35 A N -2.119 120.662 122.820 -0.065 0.000 1.889 35 A HA 0.124 4.444 4.320 0.000 0.000 0.204 35 A C 0.616 178.176 177.584 -0.039 0.000 1.739 35 A CA 1.024 53.032 52.037 -0.048 0.000 1.589 35 A CB -0.485 18.493 19.000 -0.037 0.000 1.485 35 A HN 1.071 nan 8.150 nan 0.000 0.472 36 V N -1.967 117.927 119.914 -0.033 0.000 4.448 36 V HA -0.159 3.961 4.120 0.000 0.000 0.248 36 V C 0.098 176.185 176.094 -0.011 0.000 0.492 36 V CA 1.292 63.580 62.300 -0.019 0.000 0.835 36 V CB -3.128 28.687 31.823 -0.014 0.000 0.834 36 V HN 2.382 nan 8.190 nan 0.000 1.243 37 S N -1.886 113.807 115.700 -0.013 0.000 3.217 37 S HA 0.387 4.857 4.470 0.000 0.000 0.857 37 S C 0.673 175.267 174.600 -0.010 0.000 1.078 37 S CA 0.460 58.655 58.200 -0.009 0.000 1.169 37 S CB -1.009 62.190 63.200 -0.002 0.000 0.822 37 S HN 2.706 nan 8.310 nan 0.000 0.256 38 A N 1.322 124.137 122.820 -0.009 0.000 2.487 38 A HA 0.492 4.812 4.320 0.000 0.000 0.192 38 A C 0.326 177.905 177.584 -0.008 0.000 1.709 38 A CA 1.101 53.132 52.037 -0.010 0.000 1.105 38 A CB 0.294 19.285 19.000 -0.016 0.000 1.081 38 A HN 1.012 nan 8.150 nan 0.000 0.445 39 T N -0.581 113.969 114.554 -0.007 0.000 2.644 39 T HA 0.463 4.813 4.350 0.000 0.000 0.253 39 T C 0.795 175.493 174.700 -0.003 0.000 0.910 39 T CA 0.288 62.385 62.100 -0.006 0.000 1.066 39 T CB 0.817 69.680 68.868 -0.007 0.000 1.484 39 T HN 0.387 nan 8.240 nan 0.000 0.560 40 R N 0.085 120.583 120.500 -0.003 0.000 2.397 40 R HA 0.207 4.547 4.340 0.000 0.000 0.241 40 R C 0.872 177.171 176.300 -0.002 0.000 0.914 40 R CA 0.237 56.336 56.100 -0.002 0.000 1.071 40 R CB -0.639 29.660 30.300 -0.002 0.000 1.116 40 R HN 0.535 nan 8.270 nan 0.000 0.524 41 T N 0.322 114.874 114.554 -0.003 0.000 4.210 41 T HA 0.058 4.408 4.350 0.000 0.000 0.229 41 T C -0.050 174.648 174.700 -0.003 0.000 0.813 41 T CA -0.149 61.949 62.100 -0.004 0.000 0.888 41 T CB -0.790 68.075 68.868 -0.005 0.000 1.327 41 T HN 0.565 nan 8.240 nan 0.000 0.739 42 N N 0.088 118.787 118.700 -0.002 0.000 2.361 42 N HA 0.229 4.969 4.740 0.000 0.000 0.253 42 N C -0.200 175.310 175.510 -0.000 0.000 1.413 42 N CA -0.595 52.454 53.050 -0.001 0.000 0.821 42 N CB 0.358 38.845 38.487 -0.000 0.000 1.380 42 N HN 0.468 nan 8.380 nan 0.000 0.493 43 M N 0.115 119.714 119.600 -0.000 0.000 4.307 43 M HA 0.265 4.745 4.480 0.000 0.000 0.538 43 M C -0.996 175.303 176.300 -0.001 0.000 1.979 43 M CA -0.236 55.064 55.300 0.000 0.000 0.596 43 M CB 0.909 33.509 32.600 0.000 0.000 1.471 43 M HN 0.250 nan 8.290 nan 0.000 0.585 44 K N -0.271 120.128 120.400 -0.001 0.000 3.189 44 K HA 0.058 4.378 4.320 0.000 0.000 0.368 44 K C -0.836 175.762 176.600 -0.002 0.000 1.185 44 K CA 0.265 56.551 56.287 -0.002 0.000 0.941 44 K CB 0.587 33.086 32.500 -0.002 0.000 1.325 44 K HN 0.050 nan 8.250 nan 0.000 0.411 45 T N 1.759 116.312 114.554 -0.003 0.000 4.039 45 T HA -0.150 4.200 4.350 0.000 0.000 0.352 45 T C -0.278 174.420 174.700 -0.003 0.000 0.756 45 T CA 1.138 63.236 62.100 -0.003 0.000 1.923 45 T CB -0.918 67.948 68.868 -0.004 0.000 1.848 45 T HN 0.523 nan 8.240 nan 0.000 0.835 46 L N -0.520 120.701 121.223 -0.002 0.000 2.722 46 L HA 0.313 4.653 4.340 0.000 0.000 0.329 46 L C 0.249 177.119 176.870 -0.001 0.000 1.257 46 L CA 0.942 55.782 54.840 -0.001 0.000 0.742 46 L CB 0.198 42.257 42.059 -0.001 0.000 1.054 46 L HN 0.353 nan 8.230 nan 0.000 0.528 47 E N 0.115 120.314 120.200 -0.001 0.000 1.352 47 E HA 0.191 4.541 4.350 0.000 0.000 0.222 47 E C 0.406 177.005 176.600 -0.001 0.000 1.059 47 E CA 0.987 57.387 56.400 -0.001 0.000 1.210 47 E CB -0.419 29.281 29.700 -0.001 0.000 4.588 47 E HN 0.254 nan 8.360 nan 0.000 0.722 48 A N 1.039 123.858 122.820 -0.002 0.000 3.293 48 A HA 0.628 4.948 4.320 0.000 0.000 0.282 48 A C 0.322 177.905 177.584 -0.003 0.000 1.394 48 A CA 0.532 52.567 52.037 -0.002 0.000 1.118 48 A CB -0.001 18.997 19.000 -0.002 0.000 1.133 48 A HN 0.058 nan 8.150 nan 0.000 0.627 49 Q N -0.350 119.448 119.800 -0.003 0.000 1.972 49 Q HA 0.308 4.648 4.340 0.000 0.000 0.196 49 Q C -1.304 174.695 176.000 -0.003 0.000 0.756 49 Q CA 0.154 55.956 55.803 -0.003 0.000 0.932 49 Q CB -0.112 28.623 28.738 -0.004 0.000 1.313 49 Q HN 0.678 nan 8.270 nan 0.000 0.366 50 L N 0.120 121.341 121.223 -0.002 0.000 2.973 50 L HA 0.625 4.965 4.340 0.000 0.000 0.254 50 L C -1.450 175.419 176.870 -0.002 0.000 0.947 50 L CA -0.031 54.808 54.840 -0.002 0.000 1.064 50 L CB 0.850 42.908 42.059 -0.001 0.000 1.534 50 L HN 0.239 nan 8.230 nan 0.000 0.504 51 R N 1.775 122.274 120.500 -0.002 0.000 3.619 51 R HA 0.697 5.037 4.340 0.000 0.000 0.259 51 R C -0.506 175.793 176.300 -0.001 0.000 1.069 51 R CA -0.149 55.950 56.100 -0.001 0.000 0.900 51 R CB 1.155 31.454 30.300 -0.002 0.000 1.600 51 R HN 0.625 nan 8.270 nan 0.000 0.410 52 S N 0.000 115.699 115.700 -0.001 0.000 2.498 52 S HA 0.000 4.470 4.470 0.000 0.000 0.327 52 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 52 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 52 S HN 0.000 nan 8.310 nan 0.000 0.517