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 1ijv_1_A DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIQGTcYRG KAKccK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.315 176.300 0.025 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.844 40.800 0.074 0.000 0.688 2 H N -0.475 118.573 119.070 -0.037 0.000 2.352 2 H HA -0.200 4.357 4.556 0.002 0.000 0.299 2 H C 1.230 176.578 175.328 0.032 0.000 1.097 2 H CA 2.063 58.081 56.048 -0.050 0.000 1.311 2 H CB -0.049 29.758 29.762 0.075 0.000 1.377 2 H HN 0.502 nan 8.280 nan 0.000 0.504 3 Y N 1.825 122.100 120.300 -0.041 0.000 2.097 3 Y HA -0.239 4.314 4.550 0.005 0.000 0.282 3 Y C 2.815 178.641 175.900 -0.122 0.000 1.152 3 Y CA 2.101 60.146 58.100 -0.092 0.000 1.136 3 Y CB -0.595 37.872 38.460 0.012 0.000 0.975 3 Y HN 0.271 nan 8.280 nan 0.000 0.498 4 N N -0.398 118.368 118.700 0.109 0.000 2.166 4 N HA -0.249 4.493 4.740 0.003 0.000 0.186 4 N C 2.131 177.581 175.510 -0.101 0.000 1.019 4 N CA 1.330 54.397 53.050 0.029 0.000 0.856 4 N CB -0.529 37.995 38.487 0.062 0.000 0.993 4 N HN 0.537 nan 8.380 nan 0.000 0.426 5 c N 0.372 118.893 118.600 -0.133 0.000 2.442 5 c HA -0.049 4.523 4.570 0.003 0.000 0.279 5 c C 2.826 176.794 174.090 -0.204 0.000 1.237 5 c CA 0.823 57.056 56.329 -0.160 0.000 1.722 5 c CB -1.107 41.296 42.510 -0.179 0.000 2.056 5 c HN 0.313 nan 8.230 nan 0.000 0.469 6 V N 1.990 121.714 119.914 -0.317 0.000 2.358 6 V HA -0.140 3.982 4.120 0.003 0.000 0.246 6 V C 2.693 178.626 176.094 -0.269 0.000 1.047 6 V CA 2.412 64.530 62.300 -0.304 0.000 1.035 6 V CB -0.957 30.610 31.823 -0.428 0.000 0.658 6 V HN 0.822 nan 8.190 nan 0.000 0.452 7 S N -0.734 114.755 115.700 -0.351 0.000 2.507 7 S HA -0.065 4.407 4.470 0.003 0.000 0.235 7 S C 1.601 176.095 174.600 -0.177 0.000 0.988 7 S CA 1.136 59.151 58.200 -0.309 0.000 0.944 7 S CB -0.172 62.745 63.200 -0.473 0.000 0.762 7 S HN 0.478 nan 8.310 nan 0.000 0.526 8 S N 0.483 116.094 115.700 -0.148 0.000 2.572 8 S HA 0.525 4.997 4.470 0.003 0.000 0.228 8 S C 1.211 175.764 174.600 -0.080 0.000 0.963 8 S CA 0.064 58.209 58.200 -0.092 0.000 0.939 8 S CB 0.318 63.474 63.200 -0.072 0.000 0.804 8 S HN 0.970 nan 8.310 nan 0.000 0.480 9 G N 1.260 110.004 108.800 -0.094 0.000 2.136 9 G HA2 -0.170 3.792 3.960 0.003 0.000 0.242 9 G HA3 -0.170 3.792 3.960 0.003 0.000 0.242 9 G C 0.309 175.171 174.900 -0.064 0.000 0.989 9 G CA -0.171 44.886 45.100 -0.072 0.000 0.682 9 G HN 0.787 nan 8.290 nan 0.000 0.522 10 G N -1.375 107.377 108.800 -0.080 0.000 2.557 10 G HA2 0.652 4.613 3.960 0.003 0.000 0.302 10 G HA3 0.652 4.613 3.960 0.003 0.000 0.302 10 G C -0.372 174.483 174.900 -0.075 0.000 1.311 10 G CA 0.086 45.144 45.100 -0.071 0.000 1.030 10 G HN 0.574 nan 8.290 nan 0.000 0.509 11 Q N -1.462 118.301 119.800 -0.060 0.000 2.356 11 Q HA 0.433 4.774 4.340 0.003 0.000 0.270 11 Q C -1.239 174.720 176.000 -0.069 0.000 1.058 11 Q CA -0.703 55.074 55.803 -0.043 0.000 0.802 11 Q CB 1.872 30.605 28.738 -0.009 0.000 1.303 11 Q HN 0.548 nan 8.270 nan 0.000 0.444 12 c N 4.565 123.120 118.600 -0.075 0.000 2.415 12 c HA 0.589 5.161 4.570 0.003 0.000 0.369 12 c C -0.329 173.717 174.090 -0.074 0.000 1.279 12 c CA -0.441 55.778 56.329 -0.184 0.000 1.886 12 c CB -1.063 41.199 42.510 -0.413 0.000 2.468 12 c HN 0.651 nan 8.230 nan 0.000 0.553 13 L N 2.645 123.802 121.223 -0.110 0.000 2.455 13 L HA 0.315 4.657 4.340 0.003 0.000 0.264 13 L C -0.292 176.554 176.870 -0.039 0.000 0.968 13 L CA -0.545 54.298 54.840 0.004 0.000 0.827 13 L CB 1.642 43.719 42.059 0.031 0.000 1.317 13 L HN 0.638 nan 8.230 nan 0.000 0.407 14 Y N -0.047 120.302 120.300 0.083 0.000 2.420 14 Y HA -0.055 4.496 4.550 0.002 0.000 0.292 14 Y C 1.883 177.806 175.900 0.039 0.000 1.119 14 Y CA 0.508 58.650 58.100 0.070 0.000 1.229 14 Y CB 0.320 38.829 38.460 0.082 0.000 1.026 14 Y HN 0.669 nan 8.280 nan 0.000 0.554 15 S N 0.492 116.305 115.700 0.187 0.000 2.632 15 S HA 0.584 5.056 4.470 0.003 0.000 0.267 15 S C 0.431 175.068 174.600 0.061 0.000 1.193 15 S CA -0.708 57.556 58.200 0.106 0.000 1.003 15 S CB 0.526 63.776 63.200 0.084 0.000 1.073 15 S HN 0.229 nan 8.310 nan 0.000 0.553 16 A N -0.523 122.319 122.820 0.037 0.000 2.445 16 A HA 0.370 4.692 4.320 0.003 0.000 0.242 16 A C 0.507 178.095 177.584 0.007 0.000 1.075 16 A CA -0.563 51.482 52.037 0.014 0.000 0.777 16 A CB -0.724 18.278 19.000 0.003 0.000 1.013 16 A HN 0.891 nan 8.150 nan 0.000 0.493 17 c N 3.825 122.422 118.600 -0.004 0.000 2.642 17 c HA 0.331 4.902 4.570 0.003 0.000 0.420 17 c C -1.210 172.870 174.090 -0.017 0.000 1.349 17 c CA -0.462 55.862 56.329 -0.009 0.000 1.821 17 c CB -0.654 41.847 42.510 -0.014 0.000 2.637 17 c HN 0.744 nan 8.230 nan 0.000 0.605 18 P HA 0.150 nan 4.420 nan 0.000 0.272 18 P C -0.023 177.240 177.300 -0.062 0.000 1.240 18 P CA -0.340 62.746 63.100 -0.024 0.000 0.791 18 P CB 0.509 32.213 31.700 0.006 0.000 0.978 19 I N 1.475 121.959 120.570 -0.144 0.000 2.919 19 I HA -0.162 4.010 4.170 0.003 0.000 0.303 19 I C 0.285 176.243 176.117 -0.265 0.000 1.221 19 I CA 0.512 61.589 61.300 -0.372 0.000 1.444 19 I CB -0.739 36.909 38.000 -0.586 0.000 1.331 19 I HN 0.467 nan 8.210 nan 0.000 0.572 20 F N 2.236 122.185 119.950 -0.002 0.000 2.795 20 F HA -0.256 4.273 4.527 0.003 0.000 0.297 20 F C 0.576 176.372 175.800 -0.007 0.000 0.699 20 F CA 0.567 58.564 58.000 -0.004 0.000 1.384 20 F CB -2.236 36.762 39.000 -0.004 0.000 1.672 20 F HN 0.706 nan 8.300 nan 0.000 0.345 21 T N -1.661 112.948 114.554 0.092 0.000 2.887 21 T HA 0.802 5.154 4.350 0.003 0.000 0.292 21 T C -0.683 174.027 174.700 0.016 0.000 1.087 21 T CA -0.433 61.698 62.100 0.051 0.000 1.009 21 T CB 3.566 72.455 68.868 0.035 0.000 1.203 21 T HN 0.415 nan 8.240 nan 0.000 0.518 22 K N 0.472 120.877 120.400 0.008 0.000 2.522 22 K HA 0.622 4.944 4.320 0.003 0.000 0.275 22 K C -1.153 175.440 176.600 -0.011 0.000 1.006 22 K CA -1.229 55.056 56.287 -0.004 0.000 0.890 22 K CB 2.063 34.563 32.500 -0.000 0.000 1.475 22 K HN 0.706 nan 8.250 nan 0.000 0.441 23 I N 1.532 122.093 120.570 -0.016 0.000 2.533 23 I HA -0.039 4.133 4.170 0.003 0.000 0.284 23 I C -0.138 175.965 176.117 -0.024 0.000 1.109 23 I CA 0.263 61.548 61.300 -0.024 0.000 1.412 23 I CB 0.334 38.319 38.000 -0.025 0.000 1.396 23 I HN 0.651 nan 8.210 nan 0.000 0.543 24 Q N 6.210 125.991 119.800 -0.032 0.000 2.057 24 Q HA 0.355 4.697 4.340 0.003 0.000 0.216 24 Q C -0.013 175.965 176.000 -0.038 0.000 0.788 24 Q CA -0.228 55.557 55.803 -0.030 0.000 1.053 24 Q CB 1.599 30.321 28.738 -0.027 0.000 1.210 24 Q HN 0.945 nan 8.270 nan 0.000 0.455 25 G N 0.668 109.440 108.800 -0.047 0.000 2.325 25 G HA2 0.309 4.271 3.960 0.003 0.000 0.295 25 G HA3 0.309 4.271 3.960 0.003 0.000 0.295 25 G C -1.165 173.693 174.900 -0.070 0.000 1.274 25 G CA -0.054 45.015 45.100 -0.053 0.000 0.857 25 G HN 0.017 nan 8.290 nan 0.000 0.499 26 T N -3.156 111.349 114.554 -0.081 0.000 2.896 26 T HA 0.739 5.091 4.350 0.003 0.000 0.297 26 T C -0.639 173.967 174.700 -0.156 0.000 1.108 26 T CA -0.491 61.543 62.100 -0.109 0.000 1.004 26 T CB 1.553 70.379 68.868 -0.071 0.000 1.159 26 T HN 1.360 nan 8.240 nan 0.000 0.499 27 c N 0.624 119.072 118.600 -0.253 0.000 3.171 27 c HA 0.716 5.288 4.570 0.003 0.000 0.308 27 c C -1.037 172.890 174.090 -0.270 0.000 1.334 27 c CA -0.846 55.247 56.329 -0.393 0.000 1.473 27 c CB -0.070 41.896 42.510 -0.906 0.000 1.866 27 c HN 1.132 nan 8.230 nan 0.000 0.465 28 Y N 0.986 121.268 120.300 -0.029 0.000 3.038 28 Y HA -0.205 4.345 4.550 0.000 0.000 0.176 28 Y C 0.913 176.814 175.900 0.001 0.000 1.628 28 Y CA -0.055 58.028 58.100 -0.029 0.000 1.020 28 Y CB -1.008 37.399 38.460 -0.088 0.000 1.423 28 Y HN 0.897 nan 8.280 nan 0.000 0.418 29 R N -1.208 119.379 120.500 0.146 0.000 3.416 29 R HA -0.250 4.092 4.340 0.003 0.000 0.263 29 R C 1.144 177.483 176.300 0.066 0.000 1.053 29 R CA 1.536 57.690 56.100 0.090 0.000 0.705 29 R CB -2.111 28.243 30.300 0.090 0.000 1.124 29 R HN 1.663 nan 8.270 nan 0.000 0.444 30 G N -0.915 107.906 108.800 0.035 0.000 2.179 30 G HA2 -0.375 3.587 3.960 0.003 0.000 0.260 30 G HA3 -0.375 3.587 3.960 0.003 0.000 0.260 30 G C 0.898 175.807 174.900 0.015 0.000 0.977 30 G CA 0.623 45.730 45.100 0.012 0.000 0.641 30 G HN 0.337 nan 8.290 nan 0.000 0.533 31 K N 0.200 120.628 120.400 0.047 0.000 2.400 31 K HA 0.548 4.870 4.320 0.003 0.000 0.194 31 K C 1.218 177.816 176.600 -0.002 0.000 1.033 31 K CA 1.044 57.387 56.287 0.093 0.000 1.021 31 K CB 0.496 33.133 32.500 0.228 0.000 0.808 31 K HN 0.862 nan 8.250 nan 0.000 0.505 32 A N 1.143 123.841 122.820 -0.204 0.000 2.386 32 A HA 0.579 4.901 4.320 0.003 0.000 0.308 32 A C -0.794 176.640 177.584 -0.249 0.000 1.128 32 A CA -0.681 51.125 52.037 -0.386 0.000 0.789 32 A CB 1.260 19.777 19.000 -0.805 0.000 1.325 32 A HN -0.000 nan 8.150 nan 0.000 0.437 33 K N -0.182 120.098 120.400 -0.200 0.000 2.110 33 K HA 0.457 4.778 4.320 0.003 0.000 0.263 33 K C -0.843 175.660 176.600 -0.162 0.000 0.975 33 K CA -0.389 55.816 56.287 -0.137 0.000 0.895 33 K CB 1.709 34.164 32.500 -0.075 0.000 1.060 33 K HN 0.574 nan 8.250 nan 0.000 0.448 34 c N 3.538 122.060 118.600 -0.130 0.000 2.281 34 c HA 0.380 4.952 4.570 0.003 0.000 0.336 34 c C -0.020 174.025 174.090 -0.075 0.000 1.217 34 c CA -0.551 55.707 56.329 -0.118 0.000 1.730 34 c CB -1.374 41.069 42.510 -0.111 0.000 2.338 34 c HN 0.764 nan 8.230 nan 0.000 0.521 35 c N 6.574 125.137 118.600 -0.061 0.000 2.341 35 c HA 0.789 5.361 4.570 0.003 0.000 0.338 35 c C 0.138 174.213 174.090 -0.026 0.000 1.257 35 c CA -0.447 55.861 56.329 -0.034 0.000 1.883 35 c CB 0.338 42.835 42.510 -0.022 0.000 2.334 35 c HN 0.984 nan 8.230 nan 0.000 0.524 36 K N 0.000 120.392 120.400 -0.014 0.000 2.780 36 K HA 0.000 4.322 4.320 0.003 0.000 0.191 36 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 36 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543