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 3gny_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcYcRIPAcI AGERRYGTcI YQGRLWAFcc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.339 177.584 -0.409 0.000 1.274 1 A CA 0.000 51.880 52.037 -0.262 0.000 0.836 1 A CB 0.000 18.786 19.000 -0.356 0.000 0.831 2 c N -0.240 118.027 118.600 -0.555 0.000 2.397 2 c HA 0.908 5.475 4.570 -0.004 0.000 0.343 2 c C -1.006 172.578 174.090 -0.844 0.000 1.188 2 c CA -0.416 55.537 56.329 -0.627 0.000 1.992 2 c CB 0.407 42.533 42.510 -0.640 0.000 2.358 2 c HN 0.641 nan 8.230 nan 0.000 0.518 3 Y N -0.476 119.648 120.300 -0.294 0.000 2.457 3 Y HA 0.403 4.949 4.550 -0.006 0.000 0.343 3 Y C -0.005 175.857 175.900 -0.063 0.000 0.994 3 Y CA -0.701 57.324 58.100 -0.124 0.000 1.031 3 Y CB 0.947 39.371 38.460 -0.060 0.000 1.246 3 Y HN 0.610 nan 8.280 nan 0.000 0.449 4 c N 3.986 122.691 118.600 0.176 0.000 2.499 4 c HA 0.573 5.141 4.570 -0.004 0.000 0.386 4 c C 0.230 174.587 174.090 0.444 0.000 1.293 4 c CA -0.696 55.781 56.329 0.246 0.000 1.884 4 c CB -1.013 41.450 42.510 -0.078 0.000 2.509 4 c HN 0.710 nan 8.230 nan 0.000 0.566 5 R N 2.996 123.823 120.500 0.546 0.000 2.686 5 R HA 0.755 5.092 4.340 -0.004 0.000 0.286 5 R C -1.291 175.210 176.300 0.335 0.000 0.969 5 R CA -0.587 55.791 56.100 0.465 0.000 0.898 5 R CB 1.877 32.310 30.300 0.222 0.000 1.183 5 R HN 0.621 nan 8.270 nan 0.000 0.456 6 I N 3.037 123.666 120.570 0.098 0.000 2.498 6 I HA 0.300 4.468 4.170 -0.004 0.000 0.290 6 I C -1.240 174.835 176.117 -0.069 0.000 1.032 6 I CA -1.632 59.576 61.300 -0.154 0.000 1.073 6 I CB 2.549 40.227 38.000 -0.537 0.000 1.251 6 I HN 0.574 nan 8.210 nan 0.000 0.426 7 P HA 0.383 nan 4.420 nan 0.000 0.252 7 P C -0.233 177.058 177.300 -0.016 0.000 1.218 7 P CA 0.249 63.313 63.100 -0.060 0.000 0.807 7 P CB 0.984 32.653 31.700 -0.051 0.000 1.072 8 A N -0.913 121.915 122.820 0.013 0.000 2.601 8 A HA 0.484 4.801 4.320 -0.004 0.000 0.291 8 A C -0.610 177.000 177.584 0.042 0.000 1.075 8 A CA -0.611 51.443 52.037 0.029 0.000 0.671 8 A CB 0.359 19.365 19.000 0.010 0.000 1.277 8 A HN 0.095 nan 8.150 nan 0.000 0.417 9 c N 0.760 119.387 118.600 0.045 0.000 2.727 9 c HA 0.474 5.041 4.570 -0.004 0.000 0.401 9 c C 0.987 175.087 174.090 0.015 0.000 1.294 9 c CA 0.245 56.596 56.329 0.038 0.000 2.134 9 c CB -1.085 41.446 42.510 0.035 0.000 2.724 9 c HN 0.761 nan 8.230 nan 0.000 0.677 10 I N 0.215 120.789 120.570 0.006 0.000 3.076 10 I HA 0.739 4.907 4.170 -0.004 0.000 0.313 10 I C 0.448 176.563 176.117 -0.003 0.000 1.053 10 I CA -0.816 60.480 61.300 -0.008 0.000 1.048 10 I CB 0.833 38.816 38.000 -0.029 0.000 1.264 10 I HN 0.678 nan 8.210 nan 0.000 0.498 11 A N 2.217 125.033 122.820 -0.007 0.000 2.584 11 A HA 0.372 4.689 4.320 -0.004 0.000 0.239 11 A C 1.326 178.911 177.584 0.003 0.000 1.043 11 A CA 0.767 52.802 52.037 -0.003 0.000 0.756 11 A CB -1.209 17.788 19.000 -0.006 0.000 0.963 11 A HN 1.996 nan 8.150 nan 0.000 0.511 12 G N 1.689 110.494 108.800 0.009 0.000 2.175 12 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.244 12 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.244 12 G C -0.024 174.896 174.900 0.034 0.000 0.982 12 G CA 0.571 45.683 45.100 0.019 0.000 0.641 12 G HN 0.906 nan 8.290 nan 0.000 0.527 13 E N -0.579 119.641 120.200 0.033 0.000 2.235 13 E HA 0.691 5.038 4.350 -0.004 0.000 0.265 13 E C -0.016 176.605 176.600 0.035 0.000 0.940 13 E CA -1.007 55.426 56.400 0.054 0.000 0.819 13 E CB 1.774 31.507 29.700 0.055 0.000 1.206 13 E HN 0.298 nan 8.360 nan 0.000 0.409 14 R N 1.048 121.581 120.500 0.055 0.000 2.740 14 R HA 0.340 4.677 4.340 -0.004 0.000 0.282 14 R C -0.834 175.414 176.300 -0.086 0.000 0.969 14 R CA -0.784 55.269 56.100 -0.078 0.000 0.918 14 R CB 1.456 31.619 30.300 -0.230 0.000 1.175 14 R HN 0.399 nan 8.270 nan 0.000 0.464 15 R N 3.198 123.624 120.500 -0.123 0.000 2.267 15 R HA 0.100 4.437 4.340 -0.004 0.000 0.319 15 R C -0.627 175.605 176.300 -0.113 0.000 1.067 15 R CA 0.203 56.286 56.100 -0.027 0.000 0.936 15 R CB 0.439 30.748 30.300 0.015 0.000 1.006 15 R HN 0.739 nan 8.270 nan 0.000 0.452 16 Y N 2.755 123.141 120.300 0.143 0.000 2.445 16 Y HA 0.360 4.911 4.550 0.003 0.000 0.247 16 Y C 1.128 177.176 175.900 0.246 0.000 1.129 16 Y CA 0.537 58.758 58.100 0.201 0.000 1.251 16 Y CB 1.738 40.352 38.460 0.256 0.000 1.176 16 Y HN 0.869 nan 8.280 nan 0.000 0.522 17 G N -1.021 108.021 108.800 0.404 0.000 2.392 17 G HA2 0.379 4.336 3.960 -0.004 0.000 0.260 17 G HA3 0.379 4.336 3.960 -0.004 0.000 0.260 17 G C -1.318 173.744 174.900 0.269 0.000 1.226 17 G CA -0.627 44.632 45.100 0.264 0.000 0.913 17 G HN -0.221 nan 8.290 nan 0.000 0.483 18 T N -0.493 114.173 114.554 0.187 0.000 2.912 18 T HA 0.575 4.922 4.350 -0.004 0.000 0.299 18 T C -0.754 174.040 174.700 0.157 0.000 1.052 18 T CA -0.248 61.969 62.100 0.195 0.000 0.996 18 T CB 1.359 70.311 68.868 0.139 0.000 1.070 18 T HN 0.839 nan 8.240 nan 0.000 0.465 19 c N 2.633 121.380 118.600 0.244 0.000 2.435 19 c HA 0.729 5.296 4.570 -0.004 0.000 0.333 19 c C -0.007 174.247 174.090 0.275 0.000 1.202 19 c CA -1.010 55.418 56.329 0.166 0.000 1.830 19 c CB -0.050 42.502 42.510 0.070 0.000 2.326 19 c HN 0.799 nan 8.230 nan 0.000 0.507 20 I N 2.586 123.268 120.570 0.186 0.000 2.382 20 I HA 0.461 4.629 4.170 -0.004 0.000 0.286 20 I C -0.942 175.332 176.117 0.263 0.000 1.002 20 I CA -0.190 61.255 61.300 0.242 0.000 1.135 20 I CB 0.901 38.986 38.000 0.141 0.000 1.288 20 I HN 0.686 nan 8.210 nan 0.000 0.448 21 Y N 5.938 126.353 120.300 0.192 0.000 2.424 21 Y HA 0.174 4.719 4.550 -0.008 0.000 0.323 21 Y C -0.406 175.687 175.900 0.321 0.000 1.174 21 Y CA -0.978 57.177 58.100 0.091 0.000 1.060 21 Y CB 1.243 39.528 38.460 -0.293 0.000 1.314 21 Y HN 0.591 nan 8.280 nan 0.000 0.439 22 Q N 4.041 123.662 119.800 -0.299 0.000 2.475 22 Q HA -0.203 4.135 4.340 -0.004 0.000 0.280 22 Q C 1.053 177.042 176.000 -0.018 0.000 1.234 22 Q CA 1.840 57.487 55.803 -0.260 0.000 0.873 22 Q CB -1.807 26.681 28.738 -0.417 0.000 1.256 22 Q HN 1.867 nan 8.270 nan 0.000 0.475 23 G N -0.646 108.178 108.800 0.041 0.000 2.155 23 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.257 23 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.257 23 G C 0.082 175.022 174.900 0.067 0.000 0.983 23 G CA 0.722 45.850 45.100 0.047 0.000 0.676 23 G HN 0.235 nan 8.290 nan 0.000 0.528 24 R N -0.905 119.684 120.500 0.148 0.000 2.854 24 R HA 0.686 5.023 4.340 -0.004 0.000 0.271 24 R C 0.040 176.466 176.300 0.209 0.000 0.994 24 R CA -0.991 55.156 56.100 0.078 0.000 0.945 24 R CB 1.089 31.316 30.300 -0.121 0.000 1.194 24 R HN 0.174 nan 8.270 nan 0.000 0.476 25 L N 1.461 122.722 121.223 0.063 0.000 2.326 25 L HA 0.416 4.754 4.340 -0.004 0.000 0.278 25 L C -0.769 176.126 176.870 0.042 0.000 1.092 25 L CA -0.340 54.594 54.840 0.156 0.000 0.810 25 L CB 0.572 42.679 42.059 0.081 0.000 1.153 25 L HN 0.344 nan 8.230 nan 0.000 0.439 26 W N 1.382 122.748 121.300 0.110 0.000 2.844 26 W HA 0.674 5.335 4.660 0.002 0.000 0.340 26 W C -0.233 176.366 176.519 0.134 0.000 1.093 26 W CA -0.789 56.632 57.345 0.126 0.000 1.212 26 W CB 1.586 31.144 29.460 0.164 0.000 1.422 26 W HN 0.424 nan 8.180 nan 0.000 0.515 27 A N 2.694 125.715 122.820 0.335 0.000 2.409 27 A HA 0.449 4.766 4.320 -0.004 0.000 0.262 27 A C -1.244 176.546 177.584 0.343 0.000 1.113 27 A CA -0.277 51.923 52.037 0.272 0.000 0.790 27 A CB -0.079 19.024 19.000 0.173 0.000 1.046 27 A HN 0.551 nan 8.150 nan 0.000 0.496 28 F N 3.470 123.525 119.950 0.176 0.000 2.404 28 F HA 0.491 5.014 4.527 -0.007 0.000 0.358 28 F C -0.288 175.628 175.800 0.192 0.000 1.120 28 F CA -0.833 57.262 58.000 0.158 0.000 1.144 28 F CB 0.476 39.546 39.000 0.116 0.000 1.133 28 F HN 0.517 nan 8.300 nan 0.000 0.495 29 c N 5.404 123.793 118.600 -0.352 0.000 2.408 29 c HA 0.759 5.327 4.570 -0.004 0.000 0.321 29 c C -0.425 173.517 174.090 -0.246 0.000 1.245 29 c CA -0.914 55.333 56.329 -0.137 0.000 1.523 29 c CB -0.141 42.382 42.510 0.023 0.000 2.178 29 c HN 0.984 nan 8.230 nan 0.000 0.488 30 c N 0.000 118.592 118.600 -0.014 0.000 2.653 30 c HA 0.000 4.567 4.570 -0.004 0.000 0.325 30 c CA 0.000 56.296 56.329 -0.054 0.000 1.963 30 c CB 0.000 42.348 42.510 -0.270 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568