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 3ld0_1_h DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 V N 4.203 124.115 119.914 -0.005 0.000 2.469 2 V HA -0.106 4.014 4.120 0.000 0.000 0.251 2 V C 0.759 176.850 176.094 -0.006 0.000 1.064 2 V CA 1.640 63.937 62.300 -0.007 0.000 1.066 2 V CB -0.379 31.438 31.823 -0.009 0.000 0.667 2 V HN 0.666 nan 8.190 nan 0.000 0.461 3 I N -0.062 120.505 120.570 -0.004 0.000 2.468 3 I HA 0.587 4.757 4.170 0.000 0.000 0.284 3 I C -0.078 176.039 176.117 0.000 0.000 1.038 3 I CA -0.300 60.998 61.300 -0.003 0.000 1.083 3 I CB 1.478 39.476 38.000 -0.003 0.000 1.223 3 I HN 0.085 nan 8.210 nan 0.000 0.443 4 A N 4.059 126.880 122.820 0.001 0.000 2.269 4 A HA 0.543 4.863 4.320 0.000 0.000 0.319 4 A C 1.148 178.735 177.584 0.004 0.000 1.110 4 A CA -0.311 51.728 52.037 0.002 0.000 0.847 4 A CB 0.729 19.730 19.000 0.002 0.000 1.161 4 A HN 0.713 nan 8.150 nan 0.000 0.497 5 T N 0.624 115.181 114.554 0.005 0.000 2.699 5 T HA -0.148 4.202 4.350 0.000 0.000 0.268 5 T C 1.028 175.732 174.700 0.006 0.000 1.036 5 T CA 2.202 64.307 62.100 0.007 0.000 1.147 5 T CB -0.384 68.488 68.868 0.007 0.000 0.862 5 T HN 0.693 nan 8.240 nan 0.000 0.446 6 D N 1.161 121.563 120.400 0.005 0.000 2.263 6 D HA -0.074 4.566 4.640 0.000 0.000 0.208 6 D C 1.625 177.927 176.300 0.004 0.000 0.971 6 D CA 0.776 54.778 54.000 0.004 0.000 0.867 6 D CB -0.302 40.499 40.800 0.003 0.000 0.929 6 D HN 0.400 nan 8.370 nan 0.000 0.492 7 D N -0.543 119.859 120.400 0.004 0.000 2.323 7 D HA 0.037 4.677 4.640 0.000 0.000 0.209 7 D C 2.033 178.337 176.300 0.005 0.000 0.973 7 D CA 0.223 54.225 54.000 0.003 0.000 0.874 7 D CB 0.343 41.144 40.800 0.001 0.000 0.930 7 D HN 0.281 nan 8.370 nan 0.000 0.521 8 L N 0.007 121.235 121.223 0.008 0.000 2.425 8 L HA 0.194 4.534 4.340 0.000 0.000 0.215 8 L C 0.765 177.643 176.870 0.013 0.000 1.065 8 L CA 0.249 55.096 54.840 0.012 0.000 0.842 8 L CB 0.271 42.339 42.059 0.015 0.000 1.033 8 L HN -0.043 nan 8.230 nan 0.000 0.474 9 E N -0.510 119.696 120.200 0.011 0.000 2.413 9 E HA 0.537 4.887 4.350 0.000 0.000 0.277 9 E C -1.160 175.445 176.600 0.008 0.000 0.958 9 E CA -0.816 55.590 56.400 0.011 0.000 0.779 9 E CB 2.160 31.867 29.700 0.012 0.000 1.278 9 E HN -0.067 nan 8.360 nan 0.000 0.456 10 T N -1.514 113.044 114.554 0.007 0.000 2.896 10 T HA 0.398 4.748 4.350 0.000 0.000 0.297 10 T C -0.121 174.583 174.700 0.006 0.000 1.108 10 T CA -0.832 61.271 62.100 0.006 0.000 1.004 10 T CB 1.348 70.219 68.868 0.004 0.000 1.159 10 T HN 0.379 nan 8.240 nan 0.000 0.499 11 T N 1.618 116.175 114.554 0.005 0.000 2.905 11 T HA 0.088 4.438 4.350 0.000 0.000 0.299 11 T C 0.801 175.503 174.700 0.004 0.000 1.024 11 T CA -0.157 61.946 62.100 0.004 0.000 1.151 11 T CB -0.339 68.531 68.868 0.004 0.000 0.987 11 T HN 0.962 nan 8.240 nan 0.000 0.535 12 C N 7.349 126.652 119.300 0.005 0.000 2.648 12 C HA 0.219 4.679 4.460 0.000 0.000 0.419 12 C C -0.843 174.150 174.990 0.004 0.000 1.352 12 C CA -1.714 57.307 59.018 0.005 0.000 1.816 12 C CB -0.077 27.666 27.740 0.005 0.000 2.598 12 C HN 0.692 nan 8.230 nan 0.000 0.598 13 P HA -0.009 nan 4.420 nan 0.000 0.225 13 P C 0.761 178.063 177.300 0.003 0.000 1.156 13 P CA 1.264 64.366 63.100 0.003 0.000 0.787 13 P CB 0.070 31.771 31.700 0.003 0.000 0.802 14 N N -0.565 118.137 118.700 0.003 0.000 2.220 14 N HA -0.076 4.664 4.740 0.000 0.000 0.182 14 N C 1.496 177.008 175.510 0.003 0.000 1.023 14 N CA 1.364 54.416 53.050 0.003 0.000 0.856 14 N CB -0.987 37.502 38.487 0.003 0.000 0.997 14 N HN 0.287 nan 8.380 nan 0.000 0.429 15 C N -1.039 118.263 119.300 0.003 0.000 2.906 15 C HA 0.415 4.875 4.460 0.000 0.000 0.274 15 C C 0.275 175.267 174.990 0.003 0.000 1.257 15 C CA -0.783 58.237 59.018 0.003 0.000 1.695 15 C CB -0.988 26.754 27.740 0.003 0.000 1.958 15 C HN 0.293 nan 8.230 nan 0.000 0.619 16 N N 1.384 120.086 118.700 0.003 0.000 2.725 16 N HA -0.168 4.572 4.740 0.000 0.000 0.249 16 N C 1.085 176.597 175.510 0.003 0.000 1.103 16 N CA 1.656 54.708 53.050 0.003 0.000 0.707 16 N CB -1.564 36.925 38.487 0.002 0.000 1.043 16 N HN 1.406 nan 8.380 nan 0.000 0.553 17 G N -1.889 106.913 108.800 0.004 0.000 2.213 17 G HA2 -0.358 3.602 3.960 0.000 0.000 0.236 17 G HA3 -0.358 3.602 3.960 0.000 0.000 0.236 17 G C 0.934 175.836 174.900 0.004 0.000 0.991 17 G CA 1.209 46.312 45.100 0.004 0.000 0.629 17 G HN 1.032 nan 8.290 nan 0.000 0.517 18 S N 0.078 115.780 115.700 0.003 0.000 2.461 18 S HA 0.368 4.838 4.470 0.000 0.000 0.228 18 S C 2.439 177.042 174.600 0.004 0.000 1.005 18 S CA 1.641 59.843 58.200 0.003 0.000 0.942 18 S CB -0.072 63.130 63.200 0.003 0.000 0.776 18 S HN 2.408 nan 8.310 nan 0.000 0.514 19 G N 1.317 110.120 108.800 0.004 0.000 2.162 19 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 19 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 19 G C 0.021 174.924 174.900 0.004 0.000 0.976 19 G CA 0.232 45.334 45.100 0.004 0.000 0.655 19 G HN 0.558 nan 8.290 nan 0.000 0.533 20 R N 0.034 120.536 120.500 0.003 0.000 2.740 20 R HA 0.676 5.016 4.340 0.000 0.000 0.282 20 R C -0.323 175.979 176.300 0.003 0.000 0.969 20 R CA -0.939 55.163 56.100 0.003 0.000 0.918 20 R CB 1.562 31.863 30.300 0.003 0.000 1.175 20 R HN 0.434 nan 8.270 nan 0.000 0.464 21 E N 2.008 122.209 120.200 0.003 0.000 3.666 21 E HA 0.096 4.446 4.350 0.000 0.000 0.230 21 E C -0.777 175.824 176.600 0.002 0.000 1.235 21 E CA -0.263 56.139 56.400 0.003 0.000 1.096 21 E CB 0.506 30.208 29.700 0.003 0.000 1.287 21 E HN 0.295 nan 8.360 nan 0.000 0.406 22 E N 2.134 122.335 120.200 0.002 0.000 2.892 22 E HA -0.104 4.246 4.350 0.000 0.000 0.273 22 E C -1.589 175.012 176.600 0.002 0.000 0.921 22 E CA -0.160 56.241 56.400 0.002 0.000 0.968 22 E CB 0.385 30.086 29.700 0.002 0.000 0.941 22 E HN 0.448 nan 8.360 nan 0.000 0.492 23 P HA 0.162 nan 4.420 nan 0.000 0.254 23 P C -0.262 177.040 177.300 0.002 0.000 1.494 23 P CA 0.187 63.288 63.100 0.002 0.000 0.961 23 P CB 0.721 32.422 31.700 0.002 0.000 1.493 24 E N 1.361 121.562 120.200 0.002 0.000 2.249 24 E HA 0.406 4.756 4.350 0.000 0.000 0.263 24 E C -2.609 173.993 176.600 0.003 0.000 0.950 24 E CA -2.512 53.889 56.400 0.002 0.000 0.827 24 E CB 1.160 30.861 29.700 0.002 0.000 1.220 24 E HN 0.092 nan 8.360 nan 0.000 0.411 25 P HA 0.004 nan 4.420 nan 0.000 0.271 25 P C 0.193 177.496 177.300 0.004 0.000 1.218 25 P CA -0.305 62.797 63.100 0.004 0.000 0.780 25 P CB 0.556 32.258 31.700 0.004 0.000 0.901 26 C N 5.383 124.685 119.300 0.004 0.000 2.633 26 C HA 0.135 4.595 4.460 0.000 0.000 0.415 26 C C -0.993 174.000 174.990 0.005 0.000 1.393 26 C CA -1.209 57.811 59.018 0.004 0.000 1.700 26 C CB -0.967 26.776 27.740 0.004 0.000 2.541 26 C HN 0.448 nan 8.230 nan 0.000 0.603 27 P HA -0.047 nan 4.420 nan 0.000 0.225 27 P C 1.311 178.615 177.300 0.006 0.000 1.156 27 P CA 1.160 64.263 63.100 0.005 0.000 0.787 27 P CB -0.024 31.678 31.700 0.004 0.000 0.802 28 K N 0.157 120.560 120.400 0.005 0.000 2.167 28 K HA -0.058 4.262 4.320 0.000 0.000 0.203 28 K C 1.139 177.744 176.600 0.007 0.000 1.052 28 K CA 1.533 57.824 56.287 0.006 0.000 0.956 28 K CB -0.134 32.369 32.500 0.005 0.000 0.735 28 K HN 0.251 nan 8.250 nan 0.000 0.451 29 C N -0.904 118.401 119.300 0.007 0.000 3.243 29 C HA 0.445 4.905 4.460 0.000 0.000 0.286 29 C C 0.943 175.938 174.990 0.008 0.000 1.373 29 C CA -0.867 58.156 59.018 0.008 0.000 1.749 29 C CB -0.800 26.944 27.740 0.007 0.000 2.313 29 C HN 0.550 nan 8.230 nan 0.000 0.644 30 L N 1.297 122.525 121.223 0.008 0.000 3.839 30 L HA -0.228 4.112 4.340 0.000 0.000 0.416 30 L C 1.357 178.231 176.870 0.007 0.000 1.195 30 L CA 1.016 55.860 54.840 0.007 0.000 0.946 30 L CB -1.339 40.725 42.059 0.009 0.000 1.891 30 L HN 1.036 nan 8.230 nan 0.000 0.963 31 G N -0.933 107.870 108.800 0.006 0.000 2.179 31 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 31 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 31 G C 0.820 175.723 174.900 0.006 0.000 0.977 31 G CA 0.547 45.650 45.100 0.006 0.000 0.641 31 G HN 0.523 nan 8.290 nan 0.000 0.533 32 K N 0.101 120.505 120.400 0.007 0.000 2.288 32 K HA 0.318 4.638 4.320 0.000 0.000 0.201 32 K C 2.124 178.728 176.600 0.007 0.000 1.048 32 K CA 0.875 57.167 56.287 0.007 0.000 0.956 32 K CB -0.147 32.358 32.500 0.009 0.000 0.746 32 K HN 1.356 nan 8.250 nan 0.000 0.461 33 G N 1.060 109.864 108.800 0.006 0.000 2.179 33 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 33 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 33 G C 0.120 175.023 174.900 0.006 0.000 0.977 33 G CA 0.359 45.463 45.100 0.006 0.000 0.641 33 G HN 0.275 nan 8.290 nan 0.000 0.533 34 V N -1.388 118.531 119.914 0.007 0.000 3.007 34 V HA 0.903 5.023 4.120 0.000 0.000 0.311 34 V C 0.143 176.242 176.094 0.009 0.000 1.120 34 V CA -1.025 61.280 62.300 0.008 0.000 0.980 34 V CB 2.096 33.924 31.823 0.008 0.000 1.033 34 V HN 1.073 nan 8.190 nan 0.000 0.429 35 I N 0.130 120.705 120.570 0.009 0.000 2.957 35 I HA 0.693 4.863 4.170 0.000 0.000 0.310 35 I C -0.643 175.480 176.117 0.011 0.000 1.063 35 I CA -1.190 60.116 61.300 0.010 0.000 1.033 35 I CB 2.096 40.101 38.000 0.008 0.000 1.230 35 I HN 0.579 nan 8.210 nan 0.000 0.447 36 L N 2.646 123.877 121.223 0.014 0.000 2.371 36 L HA 0.366 4.707 4.340 0.000 0.000 0.272 36 L C 0.848 177.725 176.870 0.012 0.000 1.124 36 L CA -0.437 54.412 54.840 0.016 0.000 0.816 36 L CB 1.340 43.413 42.059 0.022 0.000 1.129 36 L HN 0.842 nan 8.230 nan 0.000 0.448 37 T N -0.892 113.669 114.554 0.011 0.000 2.810 37 T HA 0.363 4.713 4.350 0.000 0.000 0.277 37 T C 1.194 175.898 174.700 0.007 0.000 0.973 37 T CA -0.120 61.984 62.100 0.007 0.000 0.949 37 T CB 1.357 70.229 68.868 0.006 0.000 1.075 37 T HN 0.614 nan 8.240 nan 0.000 0.537 38 A N -0.043 122.779 122.820 0.002 0.000 1.933 38 A HA -0.094 4.226 4.320 0.000 0.000 0.218 38 A C 2.407 179.993 177.584 0.003 0.000 1.175 38 A CA 2.022 54.059 52.037 -0.001 0.000 0.628 38 A CB -1.258 17.738 19.000 -0.006 0.000 0.814 38 A HN 0.860 nan 8.150 nan 0.000 0.444 39 Q N -0.158 119.644 119.800 0.004 0.000 2.016 39 Q HA -0.009 4.331 4.340 0.000 0.000 0.200 39 Q C 2.017 178.028 176.000 0.018 0.000 0.978 39 Q CA 2.262 58.068 55.803 0.005 0.000 0.833 39 Q CB -1.097 27.642 28.738 0.001 0.000 0.895 39 Q HN 0.464 nan 8.270 nan 0.000 0.427 40 G N -0.402 108.410 108.800 0.021 0.000 2.440 40 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 40 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 40 G C 1.593 176.522 174.900 0.048 0.000 1.154 40 G CA 1.172 46.291 45.100 0.032 0.000 0.767 40 G HN 0.473 nan 8.290 nan 0.000 0.552 41 S N -0.152 115.572 115.700 0.040 0.000 2.370 41 S HA -0.142 4.328 4.470 0.000 0.000 0.226 41 S C 2.489 177.137 174.600 0.081 0.000 1.033 41 S CA 2.319 60.550 58.200 0.052 0.000 1.011 41 S CB -0.627 62.587 63.200 0.023 0.000 0.852 41 S HN 0.373 nan 8.310 nan 0.000 0.457 42 T N 2.617 117.207 114.554 0.059 0.000 2.777 42 T HA 0.058 4.408 4.350 0.000 0.000 0.266 42 T C 1.729 176.513 174.700 0.141 0.000 1.040 42 T CA 1.472 63.619 62.100 0.078 0.000 1.141 42 T CB -0.336 68.549 68.868 0.028 0.000 0.868 42 T HN 0.339 nan 8.240 nan 0.000 0.444 43 L N 0.154 121.442 121.223 0.108 0.000 2.056 43 L HA 0.008 4.348 4.340 0.000 0.000 0.207 43 L C 2.419 179.411 176.870 0.203 0.000 1.078 43 L CA 0.650 55.575 54.840 0.142 0.000 0.749 43 L CB -0.497 41.611 42.059 0.082 0.000 0.901 43 L HN 0.204 nan 8.230 nan 0.000 0.433 44 L N -0.714 120.598 121.223 0.149 0.000 2.056 44 L HA -0.230 4.110 4.340 0.000 0.000 0.207 44 L C 2.683 179.632 176.870 0.131 0.000 1.078 44 L CA 1.746 56.658 54.840 0.121 0.000 0.749 44 L CB -0.830 41.281 42.059 0.087 0.000 0.901 44 L HN 0.276 nan 8.230 nan 0.000 0.433 45 H N -1.468 117.649 119.070 0.079 0.000 2.387 45 H HA -0.241 4.315 4.556 0.000 0.000 0.299 45 H C 2.112 177.490 175.328 0.083 0.000 1.090 45 H CA 2.128 58.210 56.048 0.058 0.000 1.332 45 H CB -0.126 29.670 29.762 0.058 0.000 1.386 45 H HN 0.444 nan 8.280 nan 0.000 0.516 46 F N 1.380 121.391 119.950 0.102 0.000 2.075 46 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 46 F C 2.391 178.234 175.800 0.072 0.000 1.113 46 F CA 1.185 59.249 58.000 0.107 0.000 1.218 46 F CB -0.558 38.516 39.000 0.123 0.000 0.984 46 F HN 0.023 nan 8.300 nan 0.000 0.472 47 I N 0.957 121.521 120.570 -0.010 0.000 2.127 47 I HA -0.309 3.861 4.170 0.000 0.000 0.241 47 I C 2.343 178.332 176.117 -0.212 0.000 1.075 47 I CA 1.637 62.850 61.300 -0.146 0.000 1.334 47 I CB -1.436 36.583 38.000 0.031 0.000 1.040 47 I HN 0.250 nan 8.210 nan 0.000 0.405 48 K N 0.611 120.908 120.400 -0.172 0.000 2.063 48 K HA -0.242 4.078 4.320 0.000 0.000 0.208 48 K C 2.160 178.528 176.600 -0.386 0.000 1.048 48 K CA 1.610 57.771 56.287 -0.209 0.000 0.928 48 K CB -0.188 32.215 32.500 -0.162 0.000 0.713 48 K HN 0.221 nan 8.250 nan 0.000 0.442 49 K N 0.349 120.441 120.400 -0.513 0.000 2.032 49 K HA -0.177 4.143 4.320 0.000 0.000 0.209 49 K C 1.620 177.653 176.600 -0.944 0.000 1.048 49 K CA 1.469 57.314 56.287 -0.738 0.000 0.927 49 K CB 0.014 32.077 32.500 -0.728 0.000 0.712 49 K HN 0.328 nan 8.250 nan 0.000 0.441 50 H N -0.913 117.802 119.070 -0.593 0.000 2.539 50 H HA 0.129 4.685 4.556 0.000 0.000 0.269 50 H C 1.449 176.591 175.328 -0.310 0.000 0.980 50 H CA 0.673 56.439 56.048 -0.471 0.000 1.152 50 H CB 0.569 30.010 29.762 -0.534 0.000 1.407 50 H HN 0.263 nan 8.280 nan 0.000 0.564 51 I N -1.644 118.793 120.570 -0.221 0.000 4.338 51 I HA -0.034 4.136 4.170 0.000 0.000 0.315 51 I C 0.686 176.827 176.117 0.040 0.000 1.262 51 I CA 0.214 61.480 61.300 -0.057 0.000 1.298 51 I CB 0.582 38.548 38.000 -0.057 0.000 1.257 51 I HN 0.129 nan 8.210 nan 0.000 0.444 52 H N 0.536 119.539 119.070 -0.112 0.000 4.796 52 H HA -0.192 4.364 4.556 0.000 0.000 0.086 52 H C 0.155 175.439 175.328 -0.073 0.000 0.585 52 H CA 1.850 57.837 56.048 -0.102 0.000 1.116 52 H CB -0.772 28.938 29.762 -0.085 0.000 0.488 52 H HN 0.414 nan 8.280 nan 0.000 0.720 53 E N 0.000 120.234 120.200 0.056 0.000 0.000 53 E HA 0.000 4.350 4.350 0.000 0.000 0.000 53 E CA 0.000 56.413 56.400 0.022 0.000 0.000 53 E CB 0.000 29.716 29.700 0.026 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000