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 2nlf_1_A DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcEYSAcPIF 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 0.000 176.369 176.300 0.114 0.000 2.045 1 D CA 0.000 54.037 54.000 0.061 0.000 0.868 1 D CB 0.000 40.854 40.800 0.091 0.000 0.688 2 H N -1.128 117.961 119.070 0.031 0.000 2.319 2 H HA -0.184 4.376 4.556 0.006 0.000 0.299 2 H C 1.509 176.885 175.328 0.081 0.000 1.092 2 H CA 1.718 57.792 56.048 0.043 0.000 1.302 2 H CB 0.099 29.980 29.762 0.199 0.000 1.373 2 H HN 0.422 nan 8.280 nan 0.000 0.497 3 Y N 1.481 121.805 120.300 0.040 0.000 2.070 3 Y HA -0.273 4.281 4.550 0.008 0.000 0.280 3 Y C 2.399 178.283 175.900 -0.027 0.000 1.148 3 Y CA 1.907 59.971 58.100 -0.061 0.000 1.125 3 Y CB -0.266 38.172 38.460 -0.037 0.000 0.975 3 Y HN 0.272 nan 8.280 nan 0.000 0.492 4 N N -0.394 118.479 118.700 0.288 0.000 2.166 4 N HA -0.226 4.518 4.740 0.006 0.000 0.186 4 N C 2.044 177.586 175.510 0.053 0.000 1.019 4 N CA 1.347 54.500 53.050 0.172 0.000 0.856 4 N CB -1.082 37.484 38.487 0.131 0.000 0.993 4 N HN 0.489 nan 8.380 nan 0.000 0.426 5 c N 0.329 118.954 118.600 0.041 0.000 2.436 5 c HA -0.011 4.563 4.570 0.006 0.000 0.277 5 c C 2.715 176.796 174.090 -0.015 0.000 1.241 5 c CA 0.549 56.880 56.329 0.004 0.000 1.721 5 c CB -0.944 41.558 42.510 -0.014 0.000 2.043 5 c HN 0.202 nan 8.230 nan 0.000 0.472 6 V N 1.888 121.783 119.914 -0.030 0.000 2.358 6 V HA -0.158 3.966 4.120 0.006 0.000 0.246 6 V C 2.836 178.862 176.094 -0.113 0.000 1.047 6 V CA 2.444 64.700 62.300 -0.072 0.000 1.035 6 V CB -0.902 30.845 31.823 -0.126 0.000 0.658 6 V HN 0.831 nan 8.190 nan 0.000 0.452 7 S N 1.207 116.808 115.700 -0.166 0.000 2.383 7 S HA -0.177 4.297 4.470 0.006 0.000 0.229 7 S C 1.824 176.388 174.600 -0.061 0.000 1.030 7 S CA 1.636 59.748 58.200 -0.147 0.000 1.002 7 S CB -0.616 62.500 63.200 -0.139 0.000 0.829 7 S HN 0.722 nan 8.310 nan 0.000 0.467 8 S N -0.173 115.507 115.700 -0.033 0.000 2.634 8 S HA 0.541 5.015 4.470 0.006 0.000 0.221 8 S C 1.357 175.948 174.600 -0.016 0.000 0.952 8 S CA 0.213 58.404 58.200 -0.014 0.000 0.930 8 S CB -0.245 62.956 63.200 0.001 0.000 0.780 8 S HN 1.532 nan 8.310 nan 0.000 0.498 9 G N -0.032 108.754 108.800 -0.023 0.000 2.157 9 G HA2 -0.087 3.877 3.960 0.006 0.000 0.239 9 G HA3 -0.087 3.877 3.960 0.006 0.000 0.239 9 G C 0.377 175.270 174.900 -0.011 0.000 0.982 9 G CA -0.302 44.789 45.100 -0.016 0.000 0.650 9 G HN 1.046 nan 8.290 nan 0.000 0.527 10 G N -1.068 107.724 108.800 -0.015 0.000 2.522 10 G HA2 0.610 4.573 3.960 0.006 0.000 0.304 10 G HA3 0.610 4.573 3.960 0.006 0.000 0.304 10 G C -0.281 174.610 174.900 -0.015 0.000 1.210 10 G CA -0.400 44.690 45.100 -0.016 0.000 0.960 10 G HN 0.397 nan 8.290 nan 0.000 0.497 11 Q N -1.006 118.780 119.800 -0.024 0.000 2.330 11 Q HA 0.313 4.657 4.340 0.006 0.000 0.269 11 Q C -1.032 174.921 176.000 -0.079 0.000 1.022 11 Q CA -0.629 55.160 55.803 -0.024 0.000 0.796 11 Q CB 2.341 31.075 28.738 -0.007 0.000 1.271 11 Q HN 0.507 nan 8.270 nan 0.000 0.450 12 c N 2.854 121.381 118.600 -0.121 0.000 2.585 12 c HA 0.337 4.911 4.570 0.006 0.000 0.406 12 c C 0.176 174.124 174.090 -0.238 0.000 1.312 12 c CA -0.352 55.779 56.329 -0.331 0.000 1.924 12 c CB -0.462 41.621 42.510 -0.711 0.000 2.578 12 c HN 0.626 nan 8.230 nan 0.000 0.580 13 E N 1.342 121.380 120.200 -0.270 0.000 2.290 13 E HA 0.188 4.542 4.350 0.006 0.000 0.274 13 E C -0.632 175.880 176.600 -0.147 0.000 0.889 13 E CA -0.503 55.824 56.400 -0.122 0.000 0.760 13 E CB 1.114 30.784 29.700 -0.049 0.000 1.206 13 E HN 0.678 nan 8.360 nan 0.000 0.419 14 Y N 0.498 120.817 120.300 0.030 0.000 2.337 14 Y HA -0.064 4.488 4.550 0.003 0.000 0.293 14 Y C 1.814 177.719 175.900 0.010 0.000 1.123 14 Y CA 1.079 59.199 58.100 0.033 0.000 1.201 14 Y CB 0.615 39.109 38.460 0.057 0.000 1.011 14 Y HN 0.336 nan 8.280 nan 0.000 0.545 15 S N -0.697 115.094 115.700 0.152 0.000 2.694 15 S HA 0.724 5.198 4.470 0.006 0.000 0.286 15 S C -0.181 174.440 174.600 0.036 0.000 1.080 15 S CA -0.468 57.781 58.200 0.083 0.000 0.953 15 S CB 0.208 63.451 63.200 0.071 0.000 1.313 15 S HN 0.151 nan 8.310 nan 0.000 0.555 16 A N 0.596 123.427 122.820 0.018 0.000 2.531 16 A HA 0.328 4.652 4.320 0.006 0.000 0.236 16 A C 0.579 178.159 177.584 -0.008 0.000 1.062 16 A CA -0.148 51.889 52.037 -0.002 0.000 0.760 16 A CB -1.028 17.965 19.000 -0.011 0.000 0.995 16 A HN 0.835 nan 8.150 nan 0.000 0.501 17 c N 3.734 122.324 118.600 -0.018 0.000 2.665 17 c HA 0.302 4.876 4.570 0.006 0.000 0.416 17 c C -1.325 172.751 174.090 -0.023 0.000 1.305 17 c CA -0.472 55.846 56.329 -0.020 0.000 1.903 17 c CB -0.681 41.816 42.510 -0.021 0.000 2.704 17 c HN 0.765 nan 8.230 nan 0.000 0.629 18 P HA 0.075 nan 4.420 nan 0.000 0.269 18 P C -0.009 177.266 177.300 -0.043 0.000 1.217 18 P CA -0.060 63.030 63.100 -0.017 0.000 0.783 18 P CB 0.373 32.079 31.700 0.010 0.000 0.898 19 I N 1.899 122.412 120.570 -0.094 0.000 2.845 19 I HA -0.175 3.999 4.170 0.006 0.000 0.296 19 I C 0.252 176.291 176.117 -0.129 0.000 1.216 19 I CA 0.463 61.605 61.300 -0.264 0.000 1.438 19 I CB -0.580 37.184 38.000 -0.395 0.000 1.342 19 I HN 0.347 nan 8.210 nan 0.000 0.577 20 F N 2.382 122.331 119.950 -0.002 0.000 2.884 20 F HA -0.224 4.306 4.527 0.006 0.000 0.294 20 F C 0.592 176.389 175.800 -0.005 0.000 0.723 20 F CA 0.948 58.946 58.000 -0.003 0.000 1.294 20 F CB -2.554 36.444 39.000 -0.002 0.000 1.551 20 F HN 0.662 nan 8.300 nan 0.000 0.363 21 T N -1.935 112.678 114.554 0.099 0.000 2.916 21 T HA 0.850 5.204 4.350 0.006 0.000 0.292 21 T C -0.492 174.221 174.700 0.022 0.000 1.064 21 T CA -0.434 61.702 62.100 0.059 0.000 1.011 21 T CB 3.768 72.660 68.868 0.040 0.000 1.152 21 T HN 0.425 nan 8.240 nan 0.000 0.510 22 K N 0.316 120.724 120.400 0.013 0.000 2.499 22 K HA 0.652 4.975 4.320 0.006 0.000 0.277 22 K C -1.111 175.483 176.600 -0.010 0.000 1.025 22 K CA -1.243 55.044 56.287 -0.001 0.000 0.900 22 K CB 1.254 33.757 32.500 0.005 0.000 1.494 22 K HN 0.551 nan 8.250 nan 0.000 0.442 23 I N 1.405 121.965 120.570 -0.016 0.000 2.618 23 I HA -0.015 4.159 4.170 0.006 0.000 0.284 23 I C -0.065 176.040 176.117 -0.021 0.000 1.146 23 I CA 0.464 61.749 61.300 -0.025 0.000 1.425 23 I CB 0.467 38.451 38.000 -0.026 0.000 1.383 23 I HN 0.554 nan 8.210 nan 0.000 0.562 24 Q N 5.520 125.303 119.800 -0.027 0.000 3.605 24 Q HA 0.443 4.787 4.340 0.006 0.000 0.222 24 Q C -0.395 175.587 176.000 -0.029 0.000 0.915 24 Q CA -0.133 55.657 55.803 -0.021 0.000 0.731 24 Q CB 1.047 29.776 28.738 -0.014 0.000 1.423 24 Q HN 0.992 nan 8.270 nan 0.000 0.446 25 G N 0.871 109.652 108.800 -0.033 0.000 2.610 25 G HA2 -0.155 3.809 3.960 0.006 0.000 0.304 25 G HA3 -0.155 3.809 3.960 0.006 0.000 0.304 25 G C -0.527 174.334 174.900 -0.066 0.000 1.309 25 G CA -0.373 44.704 45.100 -0.039 0.000 0.906 25 G HN 0.752 nan 8.290 nan 0.000 0.521 26 T N -3.169 111.338 114.554 -0.078 0.000 2.865 26 T HA 0.786 5.140 4.350 0.006 0.000 0.294 26 T C -0.213 174.382 174.700 -0.174 0.000 1.119 26 T CA 0.007 62.034 62.100 -0.123 0.000 1.007 26 T CB 1.939 70.757 68.868 -0.083 0.000 1.225 26 T HN 1.748 nan 8.240 nan 0.000 0.515 27 c N 0.171 118.587 118.600 -0.308 0.000 3.080 27 c HA 0.720 5.294 4.570 0.006 0.000 0.307 27 c C -1.068 172.816 174.090 -0.344 0.000 1.311 27 c CA -0.798 55.259 56.329 -0.452 0.000 1.533 27 c CB -0.041 41.826 42.510 -1.072 0.000 1.970 27 c HN 1.119 nan 8.230 nan 0.000 0.467 28 Y N 0.850 121.083 120.300 -0.113 0.000 3.059 28 Y HA -0.204 4.348 4.550 0.004 0.000 0.171 28 Y C 0.924 176.812 175.900 -0.020 0.000 1.717 28 Y CA -0.113 57.932 58.100 -0.092 0.000 1.069 28 Y CB -1.018 37.330 38.460 -0.187 0.000 1.470 28 Y HN 0.897 nan 8.280 nan 0.000 0.414 29 R N -1.168 119.414 120.500 0.137 0.000 3.516 29 R HA -0.253 4.090 4.340 0.006 0.000 0.271 29 R C 1.167 177.505 176.300 0.063 0.000 1.098 29 R CA 1.602 57.756 56.100 0.089 0.000 0.732 29 R CB -2.114 28.240 30.300 0.090 0.000 1.152 29 R HN 1.666 nan 8.270 nan 0.000 0.455 30 G N -0.901 107.917 108.800 0.030 0.000 2.184 30 G HA2 -0.377 3.587 3.960 0.006 0.000 0.264 30 G HA3 -0.377 3.587 3.960 0.006 0.000 0.264 30 G C 0.890 175.796 174.900 0.010 0.000 0.975 30 G CA 0.631 45.733 45.100 0.004 0.000 0.642 30 G HN 0.323 nan 8.290 nan 0.000 0.536 31 K N 0.166 120.596 120.400 0.051 0.000 2.418 31 K HA 0.534 4.858 4.320 0.006 0.000 0.195 31 K C 1.262 177.892 176.600 0.049 0.000 1.035 31 K CA 1.091 57.445 56.287 0.111 0.000 1.003 31 K CB 0.325 32.976 32.500 0.252 0.000 0.793 31 K HN 0.908 nan 8.250 nan 0.000 0.494 32 A N 0.971 123.688 122.820 -0.172 0.000 2.387 32 A HA 0.618 4.941 4.320 0.006 0.000 0.303 32 A C -0.641 176.771 177.584 -0.286 0.000 1.145 32 A CA -0.696 51.121 52.037 -0.367 0.000 0.801 32 A CB 1.350 19.819 19.000 -0.884 0.000 1.342 32 A HN -0.163 nan 8.150 nan 0.000 0.440 33 K N -0.152 120.102 120.400 -0.243 0.000 2.110 33 K HA 0.406 4.730 4.320 0.006 0.000 0.263 33 K C -0.740 175.734 176.600 -0.210 0.000 0.975 33 K CA -0.503 55.681 56.287 -0.171 0.000 0.895 33 K CB 1.418 33.858 32.500 -0.101 0.000 1.060 33 K HN 0.645 nan 8.250 nan 0.000 0.448 34 c N 3.523 122.030 118.600 -0.155 0.000 2.281 34 c HA 0.363 4.937 4.570 0.006 0.000 0.336 34 c C 0.099 174.142 174.090 -0.077 0.000 1.217 34 c CA -0.582 55.672 56.329 -0.126 0.000 1.730 34 c CB -1.384 41.069 42.510 -0.095 0.000 2.338 34 c HN 0.673 nan 8.230 nan 0.000 0.521 35 c N 7.062 125.623 118.600 -0.066 0.000 2.330 35 c HA 0.652 5.226 4.570 0.006 0.000 0.344 35 c C 0.318 174.398 174.090 -0.018 0.000 1.273 35 c CA -0.425 55.883 56.329 -0.035 0.000 1.879 35 c CB -0.312 42.181 42.510 -0.029 0.000 2.376 35 c HN 0.926 nan 8.230 nan 0.000 0.534 36 K N 0.000 120.397 120.400 -0.006 0.000 2.780 36 K HA 0.000 4.324 4.320 0.006 0.000 0.191 36 K CA 0.000 56.290 56.287 0.005 0.000 0.838 36 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543