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 1vow_1_3 DATA FIRST_RESID 2 DATA SEQUENCE AKDGPRIIVK MESSAGTGFY YTTTKNRRNT QAKLELKKYD PVAKKHVVFR DATA SEQUENCE EKK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 K N 0.367 120.769 120.400 0.003 0.000 0.975 3 K HA -0.118 4.202 4.320 -0.000 0.000 0.771 3 K C -0.885 175.718 176.600 0.005 0.000 2.087 3 K CA 1.766 58.055 56.287 0.003 0.000 1.461 3 K CB -0.274 32.228 32.500 0.003 0.000 2.591 3 K HN 1.136 nan 8.250 nan 0.000 0.353 4 D N -0.965 119.438 120.400 0.005 0.000 2.625 4 D HA 0.461 5.101 4.640 -0.000 0.000 0.203 4 D C -0.437 175.866 176.300 0.006 0.000 1.230 4 D CA 0.080 54.083 54.000 0.006 0.000 0.784 4 D CB 1.263 42.068 40.800 0.007 0.000 1.936 4 D HN 0.960 nan 8.370 nan 0.000 0.522 5 G N 2.086 110.890 108.800 0.006 0.000 2.588 5 G HA2 0.212 4.172 3.960 -0.000 0.000 0.239 5 G HA3 0.212 4.172 3.960 -0.000 0.000 0.239 5 G C -2.941 171.962 174.900 0.005 0.000 1.275 5 G CA -1.085 44.019 45.100 0.006 0.000 1.181 5 G HN 0.448 nan 8.290 nan 0.000 0.595 6 P HA 0.073 nan 4.420 nan 0.000 0.220 6 P C 0.630 177.933 177.300 0.004 0.000 1.000 6 P CA 0.814 63.917 63.100 0.005 0.000 1.063 6 P CB 0.451 32.155 31.700 0.005 0.000 1.023 7 R N 4.009 124.510 120.500 0.003 0.000 5.460 7 R HA 0.425 4.765 4.340 -0.000 0.000 0.090 7 R C -0.346 175.954 176.300 0.001 0.000 0.840 7 R CA -0.014 56.087 56.100 0.002 0.000 0.937 7 R CB -0.113 30.189 30.300 0.002 0.000 1.335 7 R HN 0.301 nan 8.270 nan 0.000 0.387 8 I N 0.936 121.507 120.570 0.001 0.000 3.023 8 I HA 0.464 4.634 4.170 -0.000 0.000 0.312 8 I C -0.421 175.697 176.117 0.001 0.000 1.056 8 I CA -1.216 60.084 61.300 0.000 0.000 1.033 8 I CB 1.461 39.461 38.000 -0.000 0.000 1.233 8 I HN 0.532 nan 8.210 nan 0.000 0.462 9 I N 2.110 122.680 120.570 0.000 0.000 9.119 9 I HA -0.205 3.965 4.170 -0.000 0.000 0.126 9 I C -1.402 174.717 176.117 0.003 0.000 1.866 9 I CA 0.371 61.672 61.300 0.001 0.000 2.042 9 I CB 0.007 38.009 38.000 0.003 0.000 3.955 9 I HN 0.452 nan 8.210 nan 0.000 0.171 10 V N 5.905 125.821 119.914 0.004 0.000 2.914 10 V HA 0.705 4.825 4.120 -0.000 0.000 0.314 10 V C -0.673 175.429 176.094 0.014 0.000 1.084 10 V CA -0.489 61.815 62.300 0.007 0.000 0.963 10 V CB 2.069 33.894 31.823 0.004 0.000 1.025 10 V HN 0.694 nan 8.190 nan 0.000 0.432 11 K N 5.889 126.301 120.400 0.020 0.000 3.237 11 K HA 0.541 4.861 4.320 -0.000 0.000 0.197 11 K C -0.687 175.939 176.600 0.044 0.000 1.133 11 K CA -0.147 56.159 56.287 0.031 0.000 0.944 11 K CB 0.580 33.098 32.500 0.031 0.000 0.952 11 K HN 0.442 nan 8.250 nan 0.000 0.515 12 M N 0.499 120.123 119.600 0.040 0.000 2.598 12 M HA 0.419 4.899 4.480 -0.000 0.000 0.317 12 M C -0.198 176.143 176.300 0.069 0.000 1.201 12 M CA -0.496 54.832 55.300 0.048 0.000 0.971 12 M CB 1.231 33.847 32.600 0.027 0.000 1.657 12 M HN 0.311 nan 8.290 nan 0.000 0.470 13 E N 0.374 120.626 120.200 0.086 0.000 3.914 13 E HA 0.318 4.668 4.350 -0.000 0.000 0.241 13 E C -1.029 175.623 176.600 0.086 0.000 1.127 13 E CA -0.034 56.446 56.400 0.132 0.000 1.369 13 E CB 0.473 30.333 29.700 0.266 0.000 1.231 13 E HN 0.815 nan 8.360 nan 0.000 0.396 14 S N -0.037 115.694 115.700 0.052 0.000 3.269 14 S HA -0.209 4.261 4.470 -0.000 0.000 0.639 14 S C -0.513 174.058 174.600 -0.047 0.000 2.714 14 S CA 1.024 59.275 58.200 0.084 0.000 2.894 14 S CB -0.552 62.779 63.200 0.219 0.000 0.329 14 S HN 1.023 nan 8.310 nan 0.000 1.793 15 S N -1.117 114.632 115.700 0.082 0.000 2.605 15 S HA 0.611 5.081 4.470 -0.000 0.000 0.324 15 S C -0.970 173.532 174.600 -0.163 0.000 0.978 15 S CA -0.192 57.934 58.200 -0.123 0.000 0.864 15 S CB 0.828 63.934 63.200 -0.157 0.000 1.095 15 S HN 2.111 nan 8.310 nan 0.000 0.460 16 A N 2.262 124.827 122.820 -0.424 0.000 2.359 16 A HA 0.915 5.235 4.320 -0.000 0.000 0.303 16 A C 0.427 177.752 177.584 -0.432 0.000 1.066 16 A CA -0.309 51.338 52.037 -0.650 0.000 0.730 16 A CB 1.153 19.158 19.000 -1.659 0.000 1.211 16 A HN 1.885 nan 8.150 nan 0.000 0.439 17 G N 1.604 110.225 108.800 -0.299 0.000 2.365 17 G HA2 0.499 4.459 3.960 -0.000 0.000 0.249 17 G HA3 0.499 4.459 3.960 -0.000 0.000 0.249 17 G C 1.011 175.739 174.900 -0.286 0.000 1.288 17 G CA 1.055 46.026 45.100 -0.214 0.000 0.887 17 G HN 2.435 nan 8.290 nan 0.000 0.524 18 T N -1.639 112.758 114.554 -0.262 0.000 8.413 18 T HA -0.241 4.109 4.350 -0.000 0.000 0.334 18 T C 1.170 175.267 174.700 -1.006 0.000 1.928 18 T CA 1.858 63.732 62.100 -0.377 0.000 2.815 18 T CB -1.585 67.177 68.868 -0.176 0.000 2.611 18 T HN 1.947 nan 8.240 nan 0.000 1.239 19 G N 1.130 109.388 108.800 -0.904 0.000 4.649 19 G HA2 0.550 4.510 3.960 -0.000 0.000 0.312 19 G HA3 0.550 4.510 3.960 -0.000 0.000 0.312 19 G C -0.051 174.340 174.900 -0.848 0.000 1.403 19 G CA -0.891 43.670 45.100 -0.898 0.000 1.248 19 G HN 0.612 nan 8.290 nan 0.000 0.581 20 F N 0.800 120.659 119.950 -0.152 0.000 2.390 20 F HA 0.262 4.789 4.527 -0.000 0.000 0.339 20 F C 0.147 175.930 175.800 -0.028 0.000 1.161 20 F CA -0.450 57.494 58.000 -0.094 0.000 0.940 20 F CB -1.025 37.916 39.000 -0.098 0.000 1.022 20 F HN 0.283 nan 8.300 nan 0.000 0.572 21 Y N 1.106 121.483 120.300 0.127 0.000 2.393 21 Y HA 0.062 4.612 4.550 -0.000 0.000 0.320 21 Y C -0.404 175.716 175.900 0.367 0.000 1.241 21 Y CA -1.217 57.042 58.100 0.265 0.000 1.122 21 Y CB 1.026 39.639 38.460 0.255 0.000 1.322 21 Y HN 0.216 nan 8.280 nan 0.000 0.441 22 Y N 1.402 121.911 120.300 0.348 0.000 2.546 22 Y HA -0.058 4.492 4.550 -0.000 0.000 0.287 22 Y C 1.685 177.711 175.900 0.209 0.000 1.158 22 Y CA 1.478 59.725 58.100 0.245 0.000 1.307 22 Y CB 0.240 38.791 38.460 0.151 0.000 1.036 22 Y HN 0.903 nan 8.280 nan 0.000 0.532 23 T N -1.654 113.076 114.554 0.293 0.000 10.665 23 T HA -0.399 3.951 4.350 -0.000 0.000 0.384 23 T C 1.091 175.828 174.700 0.061 0.000 1.689 23 T CA 1.653 63.836 62.100 0.138 0.000 2.678 23 T CB -1.748 67.172 68.868 0.086 0.000 2.663 23 T HN 0.368 nan 8.240 nan 0.000 0.987 24 T N 2.130 116.759 114.554 0.124 0.000 3.866 24 T HA -0.250 4.100 4.350 -0.000 0.000 0.344 24 T C 0.155 174.874 174.700 0.031 0.000 0.760 24 T CA 2.666 64.812 62.100 0.078 0.000 1.852 24 T CB -1.544 67.333 68.868 0.015 0.000 1.891 24 T HN 1.489 nan 8.240 nan 0.000 0.783 25 T N -2.208 112.358 114.554 0.020 0.000 2.901 25 T HA 0.843 5.193 4.350 -0.000 0.000 0.293 25 T C -0.542 174.154 174.700 -0.007 0.000 1.084 25 T CA -1.060 61.035 62.100 -0.008 0.000 1.008 25 T CB 2.423 71.266 68.868 -0.041 0.000 1.170 25 T HN 0.195 nan 8.240 nan 0.000 0.509 26 K N 0.059 120.450 120.400 -0.015 0.000 1.995 26 K HA 0.759 5.079 4.320 -0.000 0.000 0.244 26 K C 0.036 176.621 176.600 -0.025 0.000 1.045 26 K CA -0.414 55.865 56.287 -0.013 0.000 0.905 26 K CB 1.021 33.522 32.500 0.000 0.000 1.543 26 K HN 0.843 nan 8.250 nan 0.000 0.609 27 N N -1.360 117.328 118.700 -0.019 0.000 2.648 27 N HA 0.313 5.053 4.740 -0.000 0.000 0.373 27 N C -1.368 174.133 175.510 -0.016 0.000 0.821 27 N CA -0.600 52.436 53.050 -0.023 0.000 1.805 27 N CB 0.467 38.936 38.487 -0.030 0.000 0.793 27 N HN 0.263 nan 8.380 nan 0.000 1.770 28 R N -0.958 119.534 120.500 -0.014 0.000 3.570 28 R HA 0.304 4.644 4.340 -0.000 0.000 0.270 28 R C -1.353 174.942 176.300 -0.009 0.000 0.980 28 R CA -0.466 55.629 56.100 -0.009 0.000 0.944 28 R CB 0.423 30.717 30.300 -0.009 0.000 1.278 28 R HN 0.331 nan 8.270 nan 0.000 0.549 29 R N 1.601 122.098 120.500 -0.005 0.000 2.387 29 R HA -0.068 4.272 4.340 -0.000 0.000 0.203 29 R C 0.309 176.606 176.300 -0.005 0.000 1.121 29 R CA 0.773 56.870 56.100 -0.004 0.000 1.129 29 R CB -0.422 29.878 30.300 -0.001 0.000 0.905 29 R HN 0.404 nan 8.270 nan 0.000 0.477 30 N N 0.534 119.229 118.700 -0.008 0.000 2.018 30 N HA -0.149 4.591 4.740 -0.000 0.000 0.196 30 N C 1.163 176.668 175.510 -0.008 0.000 1.043 30 N CA 1.833 54.877 53.050 -0.008 0.000 0.856 30 N CB -0.481 37.999 38.487 -0.011 0.000 1.042 30 N HN 0.311 nan 8.380 nan 0.000 0.423 31 T N -0.549 113.999 114.554 -0.010 0.000 2.726 31 T HA 0.073 4.423 4.350 -0.000 0.000 0.294 31 T C 0.304 175.000 174.700 -0.007 0.000 1.013 31 T CA -0.869 61.225 62.100 -0.010 0.000 0.996 31 T CB 0.362 69.222 68.868 -0.013 0.000 1.016 31 T HN 0.034 nan 8.240 nan 0.000 0.529 32 Q N 0.232 120.029 119.800 -0.006 0.000 2.450 32 Q HA 0.365 4.705 4.340 -0.000 0.000 0.294 32 Q C 0.201 176.200 176.000 -0.002 0.000 1.129 32 Q CA -0.030 55.771 55.803 -0.003 0.000 0.970 32 Q CB -0.348 28.388 28.738 -0.003 0.000 1.294 32 Q HN 0.955 nan 8.270 nan 0.000 0.453 33 A N 1.064 123.884 122.820 0.000 0.000 2.281 33 A HA 0.551 4.871 4.320 -0.000 0.000 0.329 33 A C 0.474 178.060 177.584 0.004 0.000 1.122 33 A CA -0.115 51.924 52.037 0.003 0.000 0.850 33 A CB 0.663 19.665 19.000 0.004 0.000 1.207 33 A HN 0.652 nan 8.150 nan 0.000 0.495 34 K N -1.552 118.852 120.400 0.006 0.000 11.112 34 K HA -0.247 4.073 4.320 -0.000 0.000 0.520 34 K C 0.508 177.112 176.600 0.007 0.000 0.409 34 K CA 2.007 58.298 56.287 0.007 0.000 1.888 34 K CB -2.194 30.310 32.500 0.006 0.000 0.791 34 K HN 0.927 nan 8.250 nan 0.000 1.246 35 L N 1.664 122.890 121.223 0.005 0.000 2.499 35 L HA 0.154 4.494 4.340 -0.000 0.000 0.281 35 L C -0.106 176.767 176.870 0.005 0.000 1.234 35 L CA 0.509 55.352 54.840 0.005 0.000 0.839 35 L CB 0.449 42.510 42.059 0.003 0.000 1.104 35 L HN 0.359 nan 8.230 nan 0.000 0.500 36 E N 4.288 124.493 120.200 0.007 0.000 2.675 36 E HA 0.151 4.501 4.350 -0.000 0.000 0.388 36 E C -1.501 175.106 176.600 0.011 0.000 1.064 36 E CA -0.426 55.978 56.400 0.006 0.000 0.749 36 E CB 0.364 30.068 29.700 0.007 0.000 1.534 36 E HN 0.449 nan 8.360 nan 0.000 0.388 37 L N 2.119 123.346 121.223 0.008 0.000 2.483 37 L HA 0.231 4.571 4.340 -0.000 0.000 0.276 37 L C 1.108 177.983 176.870 0.008 0.000 1.213 37 L CA 0.956 55.803 54.840 0.013 0.000 0.843 37 L CB 0.283 42.345 42.059 0.005 0.000 1.107 37 L HN 0.281 nan 8.230 nan 0.000 0.487 38 K N 1.789 122.204 120.400 0.025 0.000 1.944 38 K HA 0.628 4.948 4.320 -0.000 0.000 0.252 38 K C -0.669 175.950 176.600 0.031 0.000 0.834 38 K CA -0.704 55.591 56.287 0.013 0.000 0.691 38 K CB 1.737 34.243 32.500 0.011 0.000 1.738 38 K HN 0.619 nan 8.250 nan 0.000 0.540 39 K N -1.226 119.203 120.400 0.047 0.000 1.837 39 K HA 0.224 4.544 4.320 -0.000 0.000 0.274 39 K C -1.261 175.419 176.600 0.134 0.000 0.572 39 K CA -0.724 55.596 56.287 0.056 0.000 0.405 39 K CB 0.492 32.962 32.500 -0.050 0.000 1.832 39 K HN 0.341 nan 8.250 nan 0.000 0.614 40 Y N 1.796 122.040 120.300 -0.093 0.000 2.526 40 Y HA -0.207 4.343 4.550 -0.000 0.000 0.022 40 Y C -0.598 175.500 175.900 0.331 0.000 1.721 40 Y CA 0.672 58.808 58.100 0.061 0.000 1.405 40 Y CB -0.515 37.851 38.460 -0.156 0.000 2.052 40 Y HN 0.783 nan 8.280 nan 0.000 0.257 41 D N 6.726 126.963 120.400 -0.271 0.000 2.478 41 D HA 0.259 4.899 4.640 -0.000 0.000 0.234 41 D C -1.915 174.153 176.300 -0.387 0.000 1.154 41 D CA 0.261 54.005 54.000 -0.426 0.000 0.874 41 D CB 0.830 41.347 40.800 -0.471 0.000 1.198 41 D HN 0.388 nan 8.370 nan 0.000 0.455 42 P HA 0.068 nan 4.420 nan 0.000 0.289 42 P C 1.024 178.428 177.300 0.174 0.000 1.319 42 P CA 0.374 63.629 63.100 0.258 0.000 0.803 42 P CB -0.159 31.595 31.700 0.089 0.000 2.062 43 V N -1.461 118.478 119.914 0.041 0.000 2.219 43 V HA 0.081 4.201 4.120 -0.000 0.000 0.248 43 V C 1.574 177.678 176.094 0.018 0.000 1.053 43 V CA 2.615 64.905 62.300 -0.017 0.000 1.009 43 V CB -2.106 29.646 31.823 -0.119 0.000 0.636 43 V HN 0.734 nan 8.190 nan 0.000 0.445 44 A N -2.075 120.725 122.820 -0.034 0.000 4.391 44 A HA 0.492 4.812 4.320 -0.000 0.000 0.109 44 A C 0.652 178.189 177.584 -0.079 0.000 1.284 44 A CA 0.465 52.475 52.037 -0.046 0.000 2.301 44 A CB -0.410 18.577 19.000 -0.022 0.000 2.837 44 A HN 0.362 nan 8.150 nan 0.000 1.237 45 K N -1.550 118.810 120.400 -0.066 0.000 6.395 45 K HA -0.265 4.055 4.320 -0.000 0.000 0.314 45 K C 1.199 177.740 176.600 -0.099 0.000 0.630 45 K CA 2.621 58.867 56.287 -0.068 0.000 1.058 45 K CB -1.135 31.326 32.500 -0.065 0.000 0.792 45 K HN 0.577 nan 8.250 nan 0.000 0.909 46 K N -2.584 117.745 120.400 -0.118 0.000 2.644 46 K HA 0.305 4.625 4.320 -0.000 0.000 0.231 46 K C 1.478 177.869 176.600 -0.349 0.000 1.493 46 K CA 0.741 56.921 56.287 -0.179 0.000 0.836 46 K CB 0.273 32.742 32.500 -0.052 0.000 1.853 46 K HN 0.466 nan 8.250 nan 0.000 0.390 47 H N -0.870 118.192 119.070 -0.013 0.000 3.337 47 H HA 0.176 4.732 4.556 -0.000 0.000 0.222 47 H C 0.309 175.681 175.328 0.073 0.000 0.942 47 H CA 0.448 56.505 56.048 0.015 0.000 1.006 47 H CB 0.862 30.644 29.762 0.034 0.000 1.252 47 H HN -0.034 nan 8.280 nan 0.000 0.624 48 V N 0.821 120.810 119.914 0.124 0.000 3.821 48 V HA -0.366 3.754 4.120 -0.000 0.000 0.543 48 V C 1.746 177.866 176.094 0.042 0.000 0.683 48 V CA 0.951 63.254 62.300 0.005 0.000 2.109 48 V CB -0.428 31.296 31.823 -0.165 0.000 2.500 48 V HN 0.102 nan 8.190 nan 0.000 0.521 49 V N 1.492 121.354 119.914 -0.087 0.000 2.288 49 V HA -0.090 4.030 4.120 -0.000 0.000 0.229 49 V C 0.945 177.090 176.094 0.085 0.000 0.983 49 V CA 2.199 64.468 62.300 -0.053 0.000 1.006 49 V CB -0.722 31.017 31.823 -0.140 0.000 0.660 49 V HN 1.569 nan 8.190 nan 0.000 0.490 50 F N 0.298 120.238 119.950 -0.017 0.000 2.099 50 F HA -0.161 4.366 4.527 -0.000 0.000 0.440 50 F C 0.844 176.641 175.800 -0.005 0.000 1.200 50 F CA 0.868 58.867 58.000 -0.000 0.000 1.429 50 F CB -0.624 38.402 39.000 0.045 0.000 2.257 50 F HN 0.281 nan 8.300 nan 0.000 0.732 51 R N -0.136 120.455 120.500 0.151 0.000 2.495 51 R HA 0.238 4.578 4.340 -0.000 0.000 0.299 51 R C -0.307 176.025 176.300 0.054 0.000 0.902 51 R CA -0.359 55.788 56.100 0.078 0.000 1.103 51 R CB 0.623 30.944 30.300 0.035 0.000 1.750 51 R HN 0.553 nan 8.270 nan 0.000 0.480 52 E N 0.052 120.287 120.200 0.059 0.000 8.367 52 E HA -0.244 4.106 4.350 -0.000 0.000 0.467 52 E C 0.008 176.608 176.600 0.001 0.000 0.968 52 E CA 1.244 57.658 56.400 0.024 0.000 1.684 52 E CB -0.094 29.623 29.700 0.029 0.000 0.997 52 E HN 0.145 nan 8.360 nan 0.000 0.275 53 K N 0.456 120.849 120.400 -0.012 0.000 3.114 53 K HA 0.206 4.526 4.320 -0.000 0.000 0.265 53 K C -0.576 176.024 176.600 -0.000 0.000 2.535 53 K CA 0.590 56.872 56.287 -0.008 0.000 1.519 53 K CB -0.015 32.476 32.500 -0.016 0.000 2.789 53 K HN 0.286 nan 8.250 nan 0.000 0.450 54 K N 0.000 120.397 120.400 -0.005 0.000 0.000 54 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 54 K CA 0.000 56.301 56.287 0.023 0.000 0.000 54 K CB 0.000 32.520 32.500 0.034 0.000 0.000 54 K HN 0.000 nan 8.250 nan 0.000 0.000