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 3lo1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcYcRIPAcI AGERRAGTcI 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 0.000 177.362 177.584 -0.370 0.000 1.274 1 A CA 0.000 51.900 52.037 -0.229 0.000 0.836 1 A CB 0.000 18.793 19.000 -0.346 0.000 0.831 2 c N -0.602 117.664 118.600 -0.558 0.000 2.470 2 c HA 0.909 5.454 4.570 -0.041 0.000 0.341 2 c C -1.042 172.451 174.090 -0.996 0.000 1.190 2 c CA -0.441 55.458 56.329 -0.716 0.000 1.904 2 c CB 0.500 42.435 42.510 -0.957 0.000 2.354 2 c HN 0.632 nan 8.230 nan 0.000 0.509 3 Y N -0.622 119.425 120.300 -0.420 0.000 2.457 3 Y HA 0.370 4.893 4.550 -0.044 0.000 0.343 3 Y C 0.105 175.937 175.900 -0.113 0.000 0.994 3 Y CA -0.702 57.288 58.100 -0.183 0.000 1.031 3 Y CB 0.859 39.267 38.460 -0.087 0.000 1.246 3 Y HN 0.639 nan 8.280 nan 0.000 0.449 4 c N 4.301 123.004 118.600 0.172 0.000 2.648 4 c HA 0.411 4.956 4.570 -0.041 0.000 0.415 4 c C 0.355 174.687 174.090 0.402 0.000 1.366 4 c CA -0.420 56.064 56.329 0.258 0.000 1.756 4 c CB -1.386 41.105 42.510 -0.031 0.000 2.549 4 c HN 0.706 nan 8.230 nan 0.000 0.597 5 R N 3.211 124.009 120.500 0.496 0.000 2.744 5 R HA 0.797 5.112 4.340 -0.041 0.000 0.279 5 R C -1.241 175.255 176.300 0.327 0.000 0.977 5 R CA -0.694 55.671 56.100 0.441 0.000 0.906 5 R CB 1.892 32.316 30.300 0.207 0.000 1.197 5 R HN 0.589 nan 8.270 nan 0.000 0.463 6 I N 2.313 122.929 120.570 0.077 0.000 2.569 6 I HA 0.256 4.402 4.170 -0.041 0.000 0.290 6 I C -1.347 174.696 176.117 -0.124 0.000 1.088 6 I CA -1.784 59.392 61.300 -0.207 0.000 1.047 6 I CB 2.859 40.435 38.000 -0.707 0.000 1.237 6 I HN 0.608 nan 8.210 nan 0.000 0.421 7 P HA 0.255 nan 4.420 nan 0.000 0.224 7 P C -0.020 177.259 177.300 -0.036 0.000 1.157 7 P CA 0.481 63.526 63.100 -0.091 0.000 0.799 7 P CB 0.775 32.433 31.700 -0.070 0.000 0.809 8 A N -1.293 121.524 122.820 -0.004 0.000 2.568 8 A HA 0.543 4.838 4.320 -0.041 0.000 0.291 8 A C -0.700 176.906 177.584 0.037 0.000 1.159 8 A CA -0.593 51.456 52.037 0.020 0.000 0.679 8 A CB 0.547 19.553 19.000 0.010 0.000 1.285 8 A HN 0.106 nan 8.150 nan 0.000 0.428 9 c N 0.872 119.495 118.600 0.039 0.000 2.700 9 c HA 0.385 4.931 4.570 -0.041 0.000 0.397 9 c C 0.716 174.817 174.090 0.018 0.000 1.301 9 c CA -0.537 55.813 56.329 0.034 0.000 2.219 9 c CB -0.784 41.744 42.510 0.029 0.000 2.699 9 c HN 0.516 nan 8.230 nan 0.000 0.669 10 I N 2.312 122.889 120.570 0.012 0.000 2.692 10 I HA 0.173 4.318 4.170 -0.041 0.000 0.284 10 I C 1.113 177.232 176.117 0.002 0.000 1.159 10 I CA -0.085 61.216 61.300 0.001 0.000 1.423 10 I CB -0.609 37.386 38.000 -0.009 0.000 1.380 10 I HN 0.839 nan 8.210 nan 0.000 0.580 11 A N 4.392 127.212 122.820 -0.000 0.000 2.587 11 A HA 0.372 4.668 4.320 -0.041 0.000 0.235 11 A C 1.371 178.956 177.584 0.001 0.000 1.044 11 A CA 0.734 52.772 52.037 0.001 0.000 0.754 11 A CB -0.508 18.491 19.000 -0.001 0.000 0.968 11 A HN 1.447 nan 8.150 nan 0.000 0.509 12 G N 1.434 110.236 108.800 0.003 0.000 2.299 12 G HA2 -0.223 3.713 3.960 -0.041 0.000 0.237 12 G HA3 -0.223 3.713 3.960 -0.041 0.000 0.237 12 G C 0.204 175.106 174.900 0.004 0.000 1.027 12 G CA 0.507 45.609 45.100 0.003 0.000 0.619 12 G HN 0.907 nan 8.290 nan 0.000 0.513 13 E N 1.127 121.330 120.200 0.005 0.000 2.392 13 E HA 0.460 4.785 4.350 -0.041 0.000 0.256 13 E C 0.671 177.274 176.600 0.005 0.000 1.145 13 E CA -0.325 56.077 56.400 0.003 0.000 0.929 13 E CB 0.376 30.078 29.700 0.004 0.000 0.998 13 E HN 0.634 nan 8.360 nan 0.000 0.442 14 R N 1.536 122.036 120.500 0.000 0.000 2.393 14 R HA 0.379 4.694 4.340 -0.041 0.000 0.310 14 R C -0.224 176.086 176.300 0.017 0.000 0.968 14 R CA -0.842 55.264 56.100 0.012 0.000 0.867 14 R CB 1.342 31.651 30.300 0.015 0.000 1.124 14 R HN 0.361 nan 8.270 nan 0.000 0.450 15 R N 2.575 123.098 120.500 0.038 0.000 2.345 15 R HA 0.121 4.437 4.340 -0.041 0.000 0.331 15 R C 0.014 176.368 176.300 0.090 0.000 1.067 15 R CA 0.355 56.495 56.100 0.067 0.000 0.962 15 R CB 0.694 31.038 30.300 0.073 0.000 0.987 15 R HN 0.909 nan 8.270 nan 0.000 0.451 16 A N 3.336 126.238 122.820 0.136 0.000 2.348 16 A HA 0.341 4.637 4.320 -0.041 0.000 0.224 16 A C 0.629 178.356 177.584 0.237 0.000 1.227 16 A CA 0.602 52.747 52.037 0.180 0.000 0.885 16 A CB 0.604 19.727 19.000 0.206 0.000 0.933 16 A HN 0.863 nan 8.150 nan 0.000 0.506 17 G N -1.454 107.503 108.800 0.263 0.000 2.392 17 G HA2 0.482 4.417 3.960 -0.041 0.000 0.260 17 G HA3 0.482 4.417 3.960 -0.041 0.000 0.260 17 G C -0.646 174.381 174.900 0.212 0.000 1.226 17 G CA 0.350 45.559 45.100 0.182 0.000 0.913 17 G HN 0.953 nan 8.290 nan 0.000 0.483 18 T N -2.957 111.681 114.554 0.139 0.000 2.883 18 T HA 0.663 4.988 4.350 -0.041 0.000 0.301 18 T C -0.672 174.105 174.700 0.128 0.000 1.158 18 T CA -0.483 61.719 62.100 0.171 0.000 1.007 18 T CB 1.402 70.346 68.868 0.126 0.000 1.186 18 T HN 1.283 nan 8.240 nan 0.000 0.499 19 c N 1.359 120.088 118.600 0.216 0.000 2.614 19 c HA 0.799 5.345 4.570 -0.041 0.000 0.320 19 c C -0.310 173.920 174.090 0.234 0.000 1.200 19 c CA -1.011 55.399 56.329 0.136 0.000 1.700 19 c CB 0.418 42.956 42.510 0.048 0.000 2.275 19 c HN 0.924 nan 8.230 nan 0.000 0.492 20 I N 2.236 122.901 120.570 0.157 0.000 2.418 20 I HA 0.500 4.645 4.170 -0.041 0.000 0.287 20 I C -1.064 175.196 176.117 0.239 0.000 1.008 20 I CA -0.242 61.195 61.300 0.229 0.000 1.104 20 I CB 1.202 39.285 38.000 0.139 0.000 1.264 20 I HN 0.697 nan 8.210 nan 0.000 0.438 21 Y N 5.354 125.749 120.300 0.159 0.000 2.424 21 Y HA 0.182 4.708 4.550 -0.039 0.000 0.323 21 Y C -0.324 175.749 175.900 0.289 0.000 1.174 21 Y CA -1.061 57.081 58.100 0.071 0.000 1.060 21 Y CB 1.319 39.602 38.460 -0.296 0.000 1.314 21 Y HN 0.678 nan 8.280 nan 0.000 0.439 22 Q N 4.260 123.808 119.800 -0.421 0.000 2.435 22 Q HA -0.239 4.076 4.340 -0.041 0.000 0.286 22 Q C 0.997 176.968 176.000 -0.049 0.000 1.229 22 Q CA 1.486 57.107 55.803 -0.304 0.000 0.884 22 Q CB -1.619 26.848 28.738 -0.452 0.000 1.245 22 Q HN 1.702 nan 8.270 nan 0.000 0.488 23 G N -0.330 108.483 108.800 0.021 0.000 2.160 23 G HA2 -0.340 3.596 3.960 -0.041 0.000 0.251 23 G HA3 -0.340 3.596 3.960 -0.041 0.000 0.251 23 G C -0.009 174.927 174.900 0.060 0.000 1.008 23 G CA 0.682 45.805 45.100 0.038 0.000 0.724 23 G HN 0.364 nan 8.290 nan 0.000 0.514 24 R N -1.152 119.430 120.500 0.136 0.000 2.837 24 R HA 0.666 4.982 4.340 -0.041 0.000 0.271 24 R C -0.477 175.947 176.300 0.207 0.000 0.993 24 R CA -1.056 55.094 56.100 0.083 0.000 0.931 24 R CB 1.699 31.949 30.300 -0.083 0.000 1.206 24 R HN 0.121 nan 8.270 nan 0.000 0.474 25 L N 2.305 123.579 121.223 0.086 0.000 2.276 25 L HA 0.380 4.696 4.340 -0.041 0.000 0.286 25 L C -1.212 175.729 176.870 0.119 0.000 1.061 25 L CA -0.300 54.642 54.840 0.170 0.000 0.807 25 L CB 0.538 42.647 42.059 0.083 0.000 1.177 25 L HN 0.525 nan 8.230 nan 0.000 0.429 26 W N 2.856 124.215 121.300 0.098 0.000 2.639 26 W HA 0.620 5.284 4.660 0.007 0.000 0.347 26 W C 0.092 176.681 176.519 0.116 0.000 1.067 26 W CA -0.567 56.845 57.345 0.112 0.000 1.218 26 W CB 1.487 31.036 29.460 0.148 0.000 1.393 26 W HN 0.472 nan 8.180 nan 0.000 0.557 27 A N 2.531 125.545 122.820 0.323 0.000 2.363 27 A HA 0.474 4.770 4.320 -0.041 0.000 0.270 27 A C -1.355 176.416 177.584 0.312 0.000 1.121 27 A CA -0.385 51.801 52.037 0.248 0.000 0.800 27 A CB -0.040 19.053 19.000 0.155 0.000 1.052 27 A HN 0.520 nan 8.150 nan 0.000 0.493 28 F N 3.357 123.380 119.950 0.122 0.000 2.390 28 F HA 0.459 4.958 4.527 -0.047 0.000 0.361 28 F C -0.318 175.526 175.800 0.074 0.000 1.124 28 F CA -1.012 57.039 58.000 0.085 0.000 1.149 28 F CB 0.463 39.489 39.000 0.043 0.000 1.160 28 F HN 0.493 nan 8.300 nan 0.000 0.501 29 c N 5.846 124.247 118.600 -0.331 0.000 2.298 29 c HA 0.640 5.185 4.570 -0.041 0.000 0.323 29 c C -0.005 173.901 174.090 -0.305 0.000 1.284 29 c CA -0.926 55.287 56.329 -0.194 0.000 1.577 29 c CB -0.631 41.863 42.510 -0.028 0.000 2.249 29 c HN 0.943 nan 8.230 nan 0.000 0.497 30 c N 0.000 118.480 118.600 -0.200 0.000 2.653 30 c HA 0.000 4.545 4.570 -0.041 0.000 0.325 30 c CA 0.000 56.228 56.329 -0.167 0.000 1.963 30 c CB 0.000 42.431 42.510 -0.131 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568