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 1dfn_1_B DATA FIRST_RESID 2 DATA SEQUENCE DcYcRIPAcI 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.119 176.300 -0.302 0.000 2.045 2 D CA 0.000 53.911 54.000 -0.149 0.000 0.868 2 D CB 0.000 40.717 40.800 -0.138 0.000 0.688 3 c N 1.032 119.326 118.600 -0.511 0.000 2.358 3 c HA 0.858 5.427 4.570 -0.001 0.000 0.342 3 c C -0.814 172.669 174.090 -1.013 0.000 1.234 3 c CA -0.553 55.333 56.329 -0.738 0.000 1.969 3 c CB -0.723 41.201 42.510 -0.977 0.000 2.346 3 c HN 0.615 nan 8.230 nan 0.000 0.525 4 Y N -0.043 120.063 120.300 -0.323 0.000 2.524 4 Y HA 0.419 4.968 4.550 -0.001 0.000 0.347 4 Y C 0.152 176.077 175.900 0.042 0.000 1.005 4 Y CA -0.835 57.236 58.100 -0.049 0.000 1.025 4 Y CB 0.998 39.431 38.460 -0.045 0.000 1.275 4 Y HN 0.627 nan 8.280 nan 0.000 0.460 5 c N 4.551 123.410 118.600 0.432 0.000 2.499 5 c HA 0.595 5.165 4.570 -0.001 0.000 0.386 5 c C -0.023 174.161 174.090 0.156 0.000 1.293 5 c CA -0.684 55.886 56.329 0.402 0.000 1.884 5 c CB -0.930 41.857 42.510 0.462 0.000 2.509 5 c HN 0.551 nan 8.230 nan 0.000 0.566 6 R N 3.284 123.855 120.500 0.120 0.000 2.744 6 R HA 0.645 4.984 4.340 -0.001 0.000 0.279 6 R C -1.076 175.203 176.300 -0.034 0.000 0.977 6 R CA -0.638 55.452 56.100 -0.016 0.000 0.906 6 R CB 2.135 32.443 30.300 0.012 0.000 1.197 6 R HN 0.674 nan 8.270 nan 0.000 0.463 7 I N 3.826 124.314 120.570 -0.137 0.000 2.582 7 I HA 0.359 4.528 4.170 -0.001 0.000 0.292 7 I C -1.464 174.618 176.117 -0.059 0.000 1.066 7 I CA -2.307 58.939 61.300 -0.090 0.000 1.053 7 I CB 2.640 40.475 38.000 -0.274 0.000 1.241 7 I HN 0.510 nan 8.210 nan 0.000 0.421 8 P HA 0.312 nan 4.420 nan 0.000 0.235 8 P C -0.110 177.220 177.300 0.050 0.000 1.177 8 P CA 0.346 63.468 63.100 0.037 0.000 0.785 8 P CB 0.816 32.535 31.700 0.032 0.000 0.885 9 A N -1.091 121.745 122.820 0.026 0.000 2.557 9 A HA 0.494 4.814 4.320 -0.001 0.000 0.292 9 A C -0.953 176.639 177.584 0.012 0.000 1.139 9 A CA -0.582 51.473 52.037 0.030 0.000 0.665 9 A CB 0.422 19.435 19.000 0.021 0.000 1.285 9 A HN 0.068 nan 8.150 nan 0.000 0.433 10 c N 0.859 119.464 118.600 0.008 0.000 2.662 10 c HA 0.356 4.926 4.570 -0.001 0.000 0.420 10 c C 1.091 175.174 174.090 -0.012 0.000 1.314 10 c CA -0.076 56.250 56.329 -0.005 0.000 1.963 10 c CB -1.458 41.039 42.510 -0.022 0.000 2.686 10 c HN 0.538 nan 8.230 nan 0.000 0.609 11 I N 2.358 122.920 120.570 -0.012 0.000 3.004 11 I HA 0.218 4.387 4.170 -0.001 0.000 0.287 11 I C 1.115 177.224 176.117 -0.013 0.000 1.144 11 I CA -0.062 61.229 61.300 -0.015 0.000 1.353 11 I CB 0.421 38.409 38.000 -0.019 0.000 1.417 11 I HN 0.803 nan 8.210 nan 0.000 0.602 12 A N 3.511 126.323 122.820 -0.013 0.000 2.546 12 A HA 0.379 4.698 4.320 -0.001 0.000 0.243 12 A C 1.052 178.632 177.584 -0.007 0.000 1.063 12 A CA 0.542 52.573 52.037 -0.011 0.000 0.757 12 A CB -0.483 18.511 19.000 -0.010 0.000 0.991 12 A HN 1.249 nan 8.150 nan 0.000 0.503 13 G N 1.807 110.604 108.800 -0.006 0.000 2.136 13 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.242 13 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.242 13 G C -0.146 174.758 174.900 0.006 0.000 0.989 13 G CA 0.589 45.690 45.100 0.000 0.000 0.682 13 G HN 0.916 nan 8.290 nan 0.000 0.522 14 E N -0.669 119.530 120.200 -0.003 0.000 2.336 14 E HA 0.768 5.118 4.350 -0.001 0.000 0.267 14 E C -0.045 176.533 176.600 -0.038 0.000 0.906 14 E CA -1.103 55.298 56.400 0.001 0.000 0.781 14 E CB 1.640 31.339 29.700 -0.001 0.000 1.261 14 E HN 0.122 nan 8.360 nan 0.000 0.436 15 R N 1.032 121.488 120.500 -0.072 0.000 2.795 15 R HA 0.392 4.732 4.340 -0.001 0.000 0.275 15 R C -0.703 175.376 176.300 -0.368 0.000 0.981 15 R CA -0.948 54.996 56.100 -0.260 0.000 0.917 15 R CB 2.243 32.273 30.300 -0.450 0.000 1.202 15 R HN 0.422 nan 8.270 nan 0.000 0.469 16 R N 1.947 122.225 120.500 -0.369 0.000 2.216 16 R HA 0.147 4.486 4.340 -0.001 0.000 0.332 16 R C -0.360 175.731 176.300 -0.348 0.000 1.056 16 R CA 0.272 56.238 56.100 -0.223 0.000 0.901 16 R CB 0.361 30.611 30.300 -0.083 0.000 1.039 16 R HN 0.583 nan 8.270 nan 0.000 0.456 17 Y N 2.381 122.724 120.300 0.072 0.000 2.500 17 Y HA 0.370 4.920 4.550 -0.001 0.000 0.246 17 Y C 0.998 177.013 175.900 0.191 0.000 1.146 17 Y CA 0.356 58.522 58.100 0.110 0.000 1.230 17 Y CB 1.793 40.308 38.460 0.093 0.000 1.214 17 Y HN 0.805 nan 8.280 nan 0.000 0.526 18 G N -1.114 107.902 108.800 0.361 0.000 2.494 18 G HA2 0.478 4.437 3.960 -0.001 0.000 0.308 18 G HA3 0.478 4.437 3.960 -0.001 0.000 0.308 18 G C -1.367 173.695 174.900 0.269 0.000 1.263 18 G CA -0.659 44.622 45.100 0.302 0.000 0.840 18 G HN -0.224 nan 8.290 nan 0.000 0.479 19 T N -0.703 113.955 114.554 0.174 0.000 2.933 19 T HA 0.542 4.892 4.350 -0.001 0.000 0.305 19 T C -0.926 173.816 174.700 0.071 0.000 1.092 19 T CA -0.302 61.884 62.100 0.144 0.000 1.008 19 T CB 1.396 70.306 68.868 0.070 0.000 1.102 19 T HN 0.808 nan 8.240 nan 0.000 0.469 20 c N 3.135 121.820 118.600 0.142 0.000 2.322 20 c HA 0.672 5.241 4.570 -0.001 0.000 0.324 20 c C 0.142 174.197 174.090 -0.059 0.000 1.284 20 c CA -1.050 55.333 56.329 0.089 0.000 1.606 20 c CB -0.780 41.905 42.510 0.292 0.000 2.251 20 c HN 0.786 nan 8.230 nan 0.000 0.502 21 I N 3.402 123.900 120.570 -0.119 0.000 2.339 21 I HA 0.384 4.554 4.170 -0.001 0.000 0.290 21 I C -0.757 175.225 176.117 -0.225 0.000 0.994 21 I CA -0.321 60.849 61.300 -0.215 0.000 1.191 21 I CB 0.831 38.750 38.000 -0.136 0.000 1.343 21 I HN 0.669 nan 8.210 nan 0.000 0.458 22 Y N 5.996 125.946 120.300 -0.582 0.000 2.361 22 Y HA 0.236 4.785 4.550 -0.001 0.000 0.328 22 Y C -0.227 175.449 175.900 -0.374 0.000 1.044 22 Y CA -0.899 56.914 58.100 -0.478 0.000 1.085 22 Y CB 1.204 39.249 38.460 -0.691 0.000 1.194 22 Y HN 0.560 nan 8.280 nan 0.000 0.438 23 Q N 4.774 124.068 119.800 -0.843 0.000 2.431 23 Q HA -0.234 4.105 4.340 -0.001 0.000 0.344 23 Q C 1.193 176.966 176.000 -0.378 0.000 1.384 23 Q CA 1.709 57.123 55.803 -0.649 0.000 0.984 23 Q CB -1.561 26.621 28.738 -0.926 0.000 1.204 23 Q HN 1.557 nan 8.270 nan 0.000 0.392 24 G N -0.420 108.208 108.800 -0.287 0.000 2.220 24 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.269 24 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.269 24 G C 0.276 175.062 174.900 -0.190 0.000 0.977 24 G CA 0.795 45.779 45.100 -0.193 0.000 0.634 24 G HN 0.430 nan 8.290 nan 0.000 0.539 25 R N -0.513 119.817 120.500 -0.282 0.000 2.486 25 R HA 0.724 5.064 4.340 -0.001 0.000 0.286 25 R C 0.018 176.044 176.300 -0.457 0.000 0.999 25 R CA -0.658 55.267 56.100 -0.292 0.000 0.993 25 R CB 1.083 31.226 30.300 -0.262 0.000 1.084 25 R HN 0.192 nan 8.270 nan 0.000 0.487 26 L N 2.792 123.852 121.223 -0.270 0.000 2.298 26 L HA 0.452 4.792 4.340 -0.001 0.000 0.284 26 L C -0.784 176.100 176.870 0.023 0.000 1.013 26 L CA -0.721 54.015 54.840 -0.174 0.000 0.824 26 L CB 0.844 42.880 42.059 -0.039 0.000 1.221 26 L HN 0.358 nan 8.230 nan 0.000 0.418 27 W N 1.521 122.878 121.300 0.094 0.000 2.578 27 W HA 0.633 5.293 4.660 0.000 0.000 0.346 27 W C 0.209 176.800 176.519 0.121 0.000 1.075 27 W CA -1.514 55.893 57.345 0.103 0.000 1.233 27 W CB 1.656 31.188 29.460 0.119 0.000 1.358 27 W HN 0.418 nan 8.180 nan 0.000 0.574 28 A N 2.598 125.628 122.820 0.351 0.000 2.450 28 A HA 0.362 4.682 4.320 -0.001 0.000 0.255 28 A C -1.252 176.530 177.584 0.330 0.000 1.096 28 A CA -0.176 52.013 52.037 0.253 0.000 0.778 28 A CB -0.075 19.016 19.000 0.152 0.000 1.031 28 A HN 0.394 nan 8.150 nan 0.000 0.494 29 F N 3.457 123.491 119.950 0.140 0.000 2.361 29 F HA 0.496 5.023 4.527 -0.001 0.000 0.364 29 F C -0.357 175.525 175.800 0.137 0.000 1.120 29 F CA -1.280 56.804 58.000 0.140 0.000 1.102 29 F CB 0.606 39.681 39.000 0.126 0.000 1.183 29 F HN 0.522 nan 8.300 nan 0.000 0.476 30 c N 5.169 123.629 118.600 -0.233 0.000 2.379 30 c HA 0.737 5.307 4.570 -0.001 0.000 0.323 30 c C -0.153 173.791 174.090 -0.243 0.000 1.262 30 c CA -0.855 55.379 56.329 -0.158 0.000 1.581 30 c CB -0.108 42.372 42.510 -0.049 0.000 2.221 30 c HN 0.953 nan 8.230 nan 0.000 0.497 31 c N 0.000 118.596 118.600 -0.007 0.000 2.653 31 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 31 c CA 0.000 56.321 56.329 -0.014 0.000 1.963 31 c CB 0.000 42.487 42.510 -0.039 0.000 2.134 31 c HN 0.000 nan 8.230 nan 0.000 0.568