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 1zx6_1_A DATA FIRST_RESID 3 DATA SEQUENCE EYVEALYQFD PQQDGDLGLK PGDKVQLLEK LSPEWYKGSC NGRTGIFPAN DATA SEQUENCE YVKPAF 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.457 176.600 -0.239 0.000 1.382 3 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 3 E CB 0.000 29.641 29.700 -0.098 0.000 0.812 4 Y N 0.202 120.231 120.300 -0.451 0.000 2.499 4 Y HA 0.559 5.110 4.550 0.001 0.000 0.347 4 Y C 0.063 175.744 175.900 -0.365 0.000 0.987 4 Y CA -0.783 56.989 58.100 -0.547 0.000 1.044 4 Y CB 2.051 39.793 38.460 -1.197 0.000 1.245 4 Y HN 0.371 nan 8.280 nan 0.000 0.461 5 V N -0.814 119.063 119.914 -0.062 0.000 3.046 5 V HA 0.710 4.832 4.120 0.002 0.000 0.316 5 V C -1.013 175.093 176.094 0.020 0.000 1.104 5 V CA -1.049 61.259 62.300 0.013 0.000 1.006 5 V CB 2.087 33.977 31.823 0.112 0.000 1.058 5 V HN 0.816 nan 8.190 nan 0.000 0.440 6 E N 1.422 121.642 120.200 0.032 0.000 2.210 6 E HA 0.711 5.062 4.350 0.002 0.000 0.266 6 E C -0.337 176.265 176.600 0.003 0.000 0.883 6 E CA -0.887 55.524 56.400 0.019 0.000 0.761 6 E CB 1.992 31.711 29.700 0.031 0.000 1.156 6 E HN 1.277 nan 8.360 nan 0.000 0.412 7 A N 4.873 127.682 122.820 -0.020 0.000 2.450 7 A HA 0.212 4.533 4.320 0.002 0.000 0.255 7 A C 0.461 178.018 177.584 -0.046 0.000 1.096 7 A CA -0.074 51.960 52.037 -0.005 0.000 0.778 7 A CB 0.256 19.252 19.000 -0.007 0.000 1.031 7 A HN 0.867 nan 8.150 nan 0.000 0.494 8 L N 1.084 122.241 121.223 -0.110 0.000 2.515 8 L HA 0.227 4.568 4.340 0.002 0.000 0.223 8 L C -0.597 175.906 176.870 -0.611 0.000 1.079 8 L CA 0.426 55.007 54.840 -0.431 0.000 0.857 8 L CB 0.026 41.657 42.059 -0.714 0.000 1.050 8 L HN 0.780 nan 8.230 nan 0.000 0.476 9 Y N -1.393 118.967 120.300 0.100 0.000 2.553 9 Y HA 0.344 4.895 4.550 0.001 0.000 0.347 9 Y C -0.150 175.928 175.900 0.296 0.000 1.019 9 Y CA -1.165 57.022 58.100 0.145 0.000 1.032 9 Y CB 1.265 39.745 38.460 0.033 0.000 1.284 9 Y HN -0.195 nan 8.280 nan 0.000 0.466 10 Q N 2.299 122.339 119.800 0.401 0.000 2.296 10 Q HA 0.252 4.593 4.340 0.002 0.000 0.263 10 Q C -1.598 174.620 176.000 0.364 0.000 1.026 10 Q CA -0.315 55.657 55.803 0.281 0.000 0.912 10 Q CB 0.359 29.194 28.738 0.161 0.000 1.198 10 Q HN 0.567 nan 8.270 nan 0.000 0.407 11 F N 5.423 125.360 119.950 -0.023 0.000 2.361 11 F HA 0.293 4.821 4.527 0.001 0.000 0.364 11 F C -0.856 174.866 175.800 -0.130 0.000 1.120 11 F CA -1.199 56.607 58.000 -0.323 0.000 1.102 11 F CB 0.778 39.296 39.000 -0.803 0.000 1.183 11 F HN 0.478 nan 8.300 nan 0.000 0.476 12 D N 8.904 129.005 120.400 -0.500 0.000 2.316 12 D HA 0.184 4.825 4.640 0.002 0.000 0.245 12 D C -2.325 173.512 176.300 -0.771 0.000 1.171 12 D CA -0.899 52.818 54.000 -0.471 0.000 0.856 12 D CB 1.054 41.733 40.800 -0.202 0.000 1.090 12 D HN 0.330 nan 8.370 nan 0.000 0.476 13 P HA 0.094 nan 4.420 nan 0.000 0.271 13 P C 0.004 177.164 177.300 -0.233 0.000 1.216 13 P CA -0.182 62.621 63.100 -0.494 0.000 0.776 13 P CB 1.567 33.121 31.700 -0.244 0.000 0.881 14 Q N 0.210 119.936 119.800 -0.123 0.000 2.210 14 Q HA 0.126 4.467 4.340 0.002 0.000 0.252 14 Q C 0.405 176.399 176.000 -0.010 0.000 0.811 14 Q CA 0.375 56.150 55.803 -0.048 0.000 0.953 14 Q CB 1.298 30.026 28.738 -0.015 0.000 1.136 14 Q HN 0.604 nan 8.270 nan 0.000 0.491 15 Q N 1.143 120.949 119.800 0.010 0.000 2.375 15 Q HA 0.225 4.566 4.340 0.002 0.000 0.271 15 Q C -1.211 174.796 176.000 0.012 0.000 1.074 15 Q CA -0.558 55.251 55.803 0.010 0.000 0.808 15 Q CB 1.605 30.350 28.738 0.012 0.000 1.327 15 Q HN -0.044 nan 8.270 nan 0.000 0.441 16 D N 1.881 122.283 120.400 0.002 0.000 2.533 16 D HA 0.116 4.757 4.640 0.002 0.000 0.236 16 D C 0.939 177.246 176.300 0.011 0.000 1.137 16 D CA 2.031 56.035 54.000 0.006 0.000 0.867 16 D CB 0.850 41.649 40.800 -0.002 0.000 1.170 16 D HN 0.917 nan 8.370 nan 0.000 0.474 17 G N 2.253 111.070 108.800 0.028 0.000 2.194 17 G HA2 -0.228 3.733 3.960 0.002 0.000 0.236 17 G HA3 -0.228 3.733 3.960 0.002 0.000 0.236 17 G C -0.003 174.952 174.900 0.092 0.000 0.987 17 G CA -0.221 44.903 45.100 0.040 0.000 0.635 17 G HN 0.516 nan 8.290 nan 0.000 0.520 18 D N 0.172 120.646 120.400 0.124 0.000 2.345 18 D HA 0.484 5.125 4.640 0.002 0.000 0.247 18 D C 0.226 176.674 176.300 0.245 0.000 1.108 18 D CA -0.185 53.970 54.000 0.259 0.000 0.894 18 D CB 1.682 42.636 40.800 0.257 0.000 1.203 18 D HN 0.242 nan 8.370 nan 0.000 0.430 19 L N 2.417 123.864 121.223 0.374 0.000 2.272 19 L HA 0.436 4.777 4.340 0.002 0.000 0.284 19 L C 0.500 177.548 176.870 0.296 0.000 1.045 19 L CA -0.327 54.680 54.840 0.279 0.000 0.842 19 L CB 0.758 43.002 42.059 0.307 0.000 1.224 19 L HN 0.342 nan 8.230 nan 0.000 0.430 20 G N 5.556 114.420 108.800 0.106 0.000 2.491 20 G HA2 0.423 4.384 3.960 0.002 0.000 0.238 20 G HA3 0.423 4.384 3.960 0.002 0.000 0.238 20 G C -0.793 174.133 174.900 0.043 0.000 1.277 20 G CA -0.376 44.724 45.100 0.001 0.000 0.851 20 G HN 0.628 nan 8.290 nan 0.000 0.573 21 L N 1.032 122.283 121.223 0.048 0.000 2.431 21 L HA 0.517 4.858 4.340 0.002 0.000 0.266 21 L C -0.071 176.824 176.870 0.040 0.000 0.978 21 L CA -0.885 53.968 54.840 0.021 0.000 0.822 21 L CB 2.484 44.543 42.059 0.001 0.000 1.310 21 L HN 0.404 nan 8.230 nan 0.000 0.409 22 K N 2.194 122.609 120.400 0.024 0.000 2.259 22 K HA 0.531 4.852 4.320 0.002 0.000 0.249 22 K C -2.630 173.989 176.600 0.032 0.000 0.942 22 K CA -1.947 54.361 56.287 0.036 0.000 0.816 22 K CB 2.194 34.706 32.500 0.019 0.000 1.155 22 K HN 0.171 nan 8.250 nan 0.000 0.428 23 P HA -0.044 nan 4.420 nan 0.000 0.264 23 P C 0.578 177.872 177.300 -0.010 0.000 1.193 23 P CA 0.918 64.018 63.100 -0.001 0.000 0.763 23 P CB 0.452 32.141 31.700 -0.019 0.000 0.810 24 G N 2.114 110.904 108.800 -0.018 0.000 2.232 24 G HA2 -0.182 3.779 3.960 0.002 0.000 0.226 24 G HA3 -0.182 3.779 3.960 0.002 0.000 0.226 24 G C -0.094 174.810 174.900 0.007 0.000 0.996 24 G CA -0.409 44.687 45.100 -0.006 0.000 0.626 24 G HN 0.497 nan 8.290 nan 0.000 0.509 25 D N 1.873 122.273 120.400 0.001 0.000 2.450 25 D HA 0.407 5.048 4.640 0.002 0.000 0.247 25 D C 0.615 176.920 176.300 0.008 0.000 1.162 25 D CA 0.578 54.580 54.000 0.002 0.000 0.879 25 D CB 0.740 41.527 40.800 -0.022 0.000 1.163 25 D HN 0.396 nan 8.370 nan 0.000 0.472 26 K N 1.184 121.614 120.400 0.050 0.000 2.183 26 K HA 0.497 4.818 4.320 0.002 0.000 0.274 26 K C -0.730 175.940 176.600 0.118 0.000 1.009 26 K CA -0.780 55.566 56.287 0.098 0.000 0.888 26 K CB 1.773 34.370 32.500 0.163 0.000 1.078 26 K HN 0.099 nan 8.250 nan 0.000 0.459 27 V N 2.950 122.899 119.914 0.059 0.000 2.540 27 V HA 0.180 4.301 4.120 0.002 0.000 0.302 27 V C -0.277 175.683 176.094 -0.224 0.000 1.035 27 V CA -0.960 61.309 62.300 -0.053 0.000 0.873 27 V CB 1.548 33.270 31.823 -0.168 0.000 0.992 27 V HN 0.734 nan 8.190 nan 0.000 0.428 28 Q N 3.208 122.760 119.800 -0.413 0.000 2.293 28 Q HA 0.308 4.649 4.340 0.002 0.000 0.263 28 Q C -0.796 174.973 176.000 -0.385 0.000 1.002 28 Q CA -0.598 54.675 55.803 -0.883 0.000 0.910 28 Q CB 1.048 29.392 28.738 -0.656 0.000 1.185 28 Q HN 0.650 nan 8.270 nan 0.000 0.401 29 L N 5.953 126.960 121.223 -0.361 0.000 2.325 29 L HA 0.149 4.490 4.340 0.002 0.000 0.284 29 L C -0.210 176.561 176.870 -0.165 0.000 1.089 29 L CA 0.619 55.361 54.840 -0.164 0.000 0.836 29 L CB 0.600 42.550 42.059 -0.182 0.000 1.184 29 L HN 0.908 nan 8.230 nan 0.000 0.444 30 L N 3.035 124.200 121.223 -0.097 0.000 2.221 30 L HA 0.323 4.664 4.340 0.002 0.000 0.202 30 L C 0.582 177.398 176.870 -0.089 0.000 1.074 30 L CA 0.321 55.112 54.840 -0.081 0.000 0.795 30 L CB 0.100 42.138 42.059 -0.036 0.000 0.960 30 L HN 0.671 nan 8.230 nan 0.000 0.458 31 E N -0.075 120.062 120.200 -0.104 0.000 2.335 31 E HA 0.217 4.568 4.350 0.002 0.000 0.280 31 E C -1.252 175.241 176.600 -0.177 0.000 0.918 31 E CA -0.609 55.722 56.400 -0.115 0.000 0.765 31 E CB 1.535 31.200 29.700 -0.059 0.000 1.218 31 E HN -0.058 nan 8.360 nan 0.000 0.425 32 K N 4.850 125.121 120.400 -0.216 0.000 2.250 32 K HA 0.243 4.564 4.320 0.002 0.000 0.280 32 K C 0.964 177.566 176.600 0.003 0.000 1.098 32 K CA -0.098 56.063 56.287 -0.210 0.000 0.916 32 K CB 0.667 32.991 32.500 -0.292 0.000 1.209 32 K HN 0.496 nan 8.250 nan 0.000 0.461 33 L N 0.932 122.208 121.223 0.088 0.000 2.093 33 L HA -0.144 4.197 4.340 0.002 0.000 0.208 33 L C 1.146 178.070 176.870 0.090 0.000 1.085 33 L CA 0.925 55.809 54.840 0.074 0.000 0.755 33 L CB -0.283 41.824 42.059 0.080 0.000 0.904 33 L HN 0.653 nan 8.230 nan 0.000 0.435 34 S N -3.670 112.118 115.700 0.146 0.000 2.661 34 S HA 0.359 4.830 4.470 0.002 0.000 0.268 34 S C -2.447 172.235 174.600 0.137 0.000 1.162 34 S CA -0.970 57.302 58.200 0.119 0.000 0.817 34 S CB 1.038 64.309 63.200 0.119 0.000 1.141 34 S HN -0.292 nan 8.310 nan 0.000 0.477 35 P HA 0.058 nan 4.420 nan 0.000 0.221 35 P C 0.678 177.928 177.300 -0.084 0.000 1.145 35 P CA 1.188 64.311 63.100 0.038 0.000 0.795 35 P CB 0.034 31.741 31.700 0.012 0.000 0.775 36 E N -3.278 116.872 120.200 -0.084 0.000 2.413 36 E HA 0.041 4.392 4.350 0.002 0.000 0.203 36 E C -0.164 176.101 176.600 -0.558 0.000 0.957 36 E CA 0.113 56.350 56.400 -0.272 0.000 0.950 36 E CB 0.228 29.848 29.700 -0.133 0.000 0.957 36 E HN 0.247 nan 8.360 nan 0.000 0.497 37 W N 0.236 121.397 121.300 -0.231 0.000 2.839 37 W HA 0.372 5.032 4.660 0.001 0.000 0.334 37 W C -0.795 175.623 176.519 -0.168 0.000 1.064 37 W CA -0.768 56.407 57.345 -0.283 0.000 1.236 37 W CB 1.014 30.370 29.460 -0.173 0.000 1.405 37 W HN -0.121 nan 8.180 nan 0.000 0.478 38 Y N 1.699 121.753 120.300 -0.410 0.000 2.528 38 Y HA 0.482 5.034 4.550 0.004 0.000 0.335 38 Y C 0.077 175.665 175.900 -0.520 0.000 1.093 38 Y CA -2.616 55.167 58.100 -0.529 0.000 1.134 38 Y CB 1.703 39.700 38.460 -0.773 0.000 1.253 38 Y HN 0.210 nan 8.280 nan 0.000 0.478 39 K N 0.969 121.330 120.400 -0.066 0.000 2.206 39 K HA 0.729 5.050 4.320 0.002 0.000 0.264 39 K C -0.440 176.246 176.600 0.143 0.000 0.967 39 K CA -0.340 55.970 56.287 0.038 0.000 0.844 39 K CB 1.209 33.723 32.500 0.024 0.000 1.099 39 K HN 0.954 nan 8.250 nan 0.000 0.441 40 G N 0.618 109.594 108.800 0.294 0.000 2.645 40 G HA2 0.419 4.380 3.960 0.002 0.000 0.292 40 G HA3 0.419 4.380 3.960 0.002 0.000 0.292 40 G C -1.590 173.402 174.900 0.154 0.000 1.415 40 G CA -0.739 44.510 45.100 0.248 0.000 0.785 40 G HN 0.583 nan 8.290 nan 0.000 0.483 41 S N -2.349 113.382 115.700 0.052 0.000 2.536 41 S HA 0.718 5.189 4.470 0.002 0.000 0.287 41 S C -1.068 173.539 174.600 0.012 0.000 1.101 41 S CA -0.844 57.376 58.200 0.033 0.000 0.950 41 S CB 1.506 64.717 63.200 0.019 0.000 1.056 41 S HN 1.689 nan 8.310 nan 0.000 0.481 42 C N 3.332 122.648 119.300 0.026 0.000 2.716 42 C HA 0.641 5.102 4.460 0.002 0.000 0.366 42 C C -0.542 174.470 174.990 0.036 0.000 1.073 42 C CA -0.357 58.678 59.018 0.028 0.000 1.260 42 C CB -0.206 27.527 27.740 -0.012 0.000 1.755 42 C HN 1.095 nan 8.230 nan 0.000 0.475 43 N N 3.473 122.203 118.700 0.050 0.000 2.727 43 N HA -0.185 4.556 4.740 0.002 0.000 0.249 43 N C 0.976 176.508 175.510 0.037 0.000 1.048 43 N CA 2.286 55.361 53.050 0.042 0.000 0.714 43 N CB -1.321 37.184 38.487 0.031 0.000 0.959 43 N HN 2.042 nan 8.380 nan 0.000 0.544 44 G N -1.529 107.296 108.800 0.042 0.000 2.199 44 G HA2 -0.367 3.594 3.960 0.002 0.000 0.254 44 G HA3 -0.367 3.594 3.960 0.002 0.000 0.254 44 G C 0.163 175.084 174.900 0.034 0.000 0.982 44 G CA 0.564 45.685 45.100 0.036 0.000 0.632 44 G HN 0.577 nan 8.290 nan 0.000 0.529 45 R N 0.415 120.937 120.500 0.036 0.000 2.474 45 R HA 0.640 4.981 4.340 0.002 0.000 0.295 45 R C -0.631 175.700 176.300 0.052 0.000 0.980 45 R CA -0.103 56.021 56.100 0.040 0.000 0.934 45 R CB 1.378 31.701 30.300 0.038 0.000 1.101 45 R HN 0.129 nan 8.270 nan 0.000 0.469 46 T N 0.842 115.431 114.554 0.059 0.000 2.848 46 T HA 0.714 5.065 4.350 0.002 0.000 0.285 46 T C -0.305 174.453 174.700 0.098 0.000 0.995 46 T CA -0.652 61.493 62.100 0.074 0.000 0.970 46 T CB 1.973 70.873 68.868 0.053 0.000 0.976 46 T HN 0.834 nan 8.240 nan 0.000 0.441 47 G N 1.680 110.569 108.800 0.149 0.000 2.428 47 G HA2 0.587 4.548 3.960 0.002 0.000 0.305 47 G HA3 0.587 4.548 3.960 0.002 0.000 0.305 47 G C -1.678 173.377 174.900 0.259 0.000 1.260 47 G CA -0.758 44.445 45.100 0.172 0.000 0.853 47 G HN 0.949 nan 8.290 nan 0.000 0.480 48 I N -1.635 119.098 120.570 0.272 0.000 2.648 48 I HA 0.973 5.144 4.170 0.002 0.000 0.304 48 I C -0.812 175.609 176.117 0.506 0.000 1.009 48 I CA -1.289 60.183 61.300 0.287 0.000 1.114 48 I CB 2.081 40.170 38.000 0.148 0.000 1.293 48 I HN 0.702 nan 8.210 nan 0.000 0.449 49 F N 1.734 121.862 119.950 0.296 0.000 2.678 49 F HA 0.795 5.323 4.527 0.001 0.000 0.308 49 F C -3.207 172.251 175.800 -0.571 0.000 1.118 49 F CA -2.704 55.177 58.000 -0.199 0.000 0.959 49 F CB 0.759 39.613 39.000 -0.243 0.000 1.305 49 F HN 0.183 nan 8.300 nan 0.000 0.443 50 P HA 0.266 nan 4.420 nan 0.000 0.271 50 P C 0.222 177.179 177.300 -0.571 0.000 1.216 50 P CA 0.050 62.449 63.100 -1.167 0.000 0.771 50 P CB 1.407 32.507 31.700 -1.000 0.000 0.864 51 A N 3.947 126.282 122.820 -0.808 0.000 2.019 51 A HA -0.202 4.119 4.320 0.002 0.000 0.219 51 A C 1.620 178.987 177.584 -0.361 0.000 1.164 51 A CA 1.700 53.198 52.037 -0.898 0.000 0.644 51 A CB -1.210 16.999 19.000 -1.318 0.000 0.805 51 A HN 0.682 nan 8.150 nan 0.000 0.449 52 N N -1.405 117.124 118.700 -0.286 0.000 2.521 52 N HA -0.073 4.668 4.740 0.002 0.000 0.188 52 N C 0.775 176.200 175.510 -0.142 0.000 1.146 52 N CA 0.590 53.519 53.050 -0.201 0.000 0.893 52 N CB -0.790 37.534 38.487 -0.271 0.000 0.975 52 N HN 0.557 nan 8.380 nan 0.000 0.451 53 Y N 0.459 120.731 120.300 -0.047 0.000 2.561 53 Y HA 0.094 4.645 4.550 0.002 0.000 0.291 53 Y C 1.216 177.209 175.900 0.155 0.000 1.141 53 Y CA 0.092 58.274 58.100 0.136 0.000 1.303 53 Y CB 0.418 38.902 38.460 0.040 0.000 1.015 53 Y HN 0.062 nan 8.280 nan 0.000 0.547 54 V N -1.745 118.295 119.914 0.210 0.000 3.074 54 V HA 0.654 4.775 4.120 0.002 0.000 0.314 54 V C -0.784 175.379 176.094 0.114 0.000 1.117 54 V CA -1.427 60.962 62.300 0.149 0.000 1.014 54 V CB 2.265 34.207 31.823 0.199 0.000 1.057 54 V HN 0.072 nan 8.190 nan 0.000 0.438 55 K N 0.957 121.406 120.400 0.082 0.000 2.400 55 K HA 0.821 5.142 4.320 0.002 0.000 0.246 55 K C -3.168 173.477 176.600 0.075 0.000 0.995 55 K CA -2.165 54.164 56.287 0.071 0.000 0.840 55 K CB 1.712 34.234 32.500 0.036 0.000 1.293 55 K HN 0.436 nan 8.250 nan 0.000 0.445 56 P HA -0.011 nan 4.420 nan 0.000 0.269 56 P C -0.710 176.628 177.300 0.062 0.000 1.209 56 P CA -0.009 63.127 63.100 0.061 0.000 0.776 56 P CB 1.219 32.955 31.700 0.060 0.000 0.876 57 A N 2.369 125.218 122.820 0.050 0.000 1.989 57 A HA 0.580 4.901 4.320 0.002 0.000 0.201 57 A C 0.013 177.756 177.584 0.265 0.000 1.720 57 A CA 0.658 52.768 52.037 0.121 0.000 0.956 57 A CB -0.052 18.989 19.000 0.069 0.000 1.094 57 A HN 0.572 nan 8.150 nan 0.000 0.561 58 F N 0.000 120.008 119.950 0.096 0.000 0.000 58 F HA 0.000 4.527 4.527 0.001 0.000 0.000 58 F CA 0.000 58.045 58.000 0.075 0.000 0.000 58 F CB 0.000 39.013 39.000 0.022 0.000 0.000 58 F HN 0.000 nan 8.300 nan 0.000 0.000