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 3lo9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcYcRIPAcI AGERRYGTcI YQGRLXAFcc 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 0.000 177.400 177.584 -0.306 0.000 1.274 1 A CA 0.000 51.905 52.037 -0.220 0.000 0.836 1 A CB 0.000 18.801 19.000 -0.332 0.000 0.831 2 c N -0.083 118.259 118.600 -0.429 0.000 2.399 2 c HA 0.912 5.476 4.570 -0.011 0.000 0.348 2 c C -0.873 172.839 174.090 -0.630 0.000 1.183 2 c CA -0.350 55.725 56.329 -0.423 0.000 2.023 2 c CB 0.456 42.707 42.510 -0.432 0.000 2.361 2 c HN 0.667 nan 8.230 nan 0.000 0.521 3 Y N -0.728 119.514 120.300 -0.097 0.000 2.492 3 Y HA 0.390 4.934 4.550 -0.010 0.000 0.346 3 Y C -0.126 175.817 175.900 0.070 0.000 0.997 3 Y CA -0.702 57.399 58.100 0.001 0.000 1.025 3 Y CB 1.024 39.474 38.460 -0.016 0.000 1.263 3 Y HN 0.573 nan 8.280 nan 0.000 0.454 4 c N 4.201 122.946 118.600 0.242 0.000 2.349 4 c HA 0.528 5.091 4.570 -0.011 0.000 0.348 4 c C 0.202 174.399 174.090 0.177 0.000 1.223 4 c CA -0.744 55.712 56.329 0.212 0.000 1.746 4 c CB -1.358 41.218 42.510 0.110 0.000 2.360 4 c HN 0.682 nan 8.230 nan 0.000 0.533 5 R N 3.174 123.768 120.500 0.157 0.000 2.637 5 R HA 0.773 5.107 4.340 -0.011 0.000 0.291 5 R C -1.066 175.291 176.300 0.095 0.000 0.963 5 R CA -0.577 55.590 56.100 0.112 0.000 0.901 5 R CB 1.887 32.232 30.300 0.075 0.000 1.160 5 R HN 0.612 nan 8.270 nan 0.000 0.457 6 I N 2.861 123.478 120.570 0.078 0.000 2.545 6 I HA 0.296 4.459 4.170 -0.011 0.000 0.292 6 I C -1.221 174.919 176.117 0.038 0.000 1.040 6 I CA -1.688 59.647 61.300 0.059 0.000 1.068 6 I CB 2.459 40.497 38.000 0.063 0.000 1.251 6 I HN 0.566 nan 8.210 nan 0.000 0.424 7 P HA 0.394 nan 4.420 nan 0.000 0.257 7 P C -0.238 177.078 177.300 0.026 0.000 1.241 7 P CA 0.244 63.360 63.100 0.027 0.000 0.816 7 P CB 0.979 32.689 31.700 0.017 0.000 1.150 8 A N -0.975 121.858 122.820 0.022 0.000 2.566 8 A HA 0.489 4.803 4.320 -0.011 0.000 0.290 8 A C -0.710 176.881 177.584 0.011 0.000 1.071 8 A CA -0.609 51.438 52.037 0.017 0.000 0.658 8 A CB 0.350 19.353 19.000 0.006 0.000 1.285 8 A HN 0.090 nan 8.150 nan 0.000 0.427 9 c N 0.666 119.270 118.600 0.007 0.000 2.700 9 c HA 0.517 5.080 4.570 -0.011 0.000 0.397 9 c C 0.921 174.999 174.090 -0.020 0.000 1.301 9 c CA 0.149 56.475 56.329 -0.004 0.000 2.219 9 c CB -0.891 41.613 42.510 -0.010 0.000 2.699 9 c HN 0.750 nan 8.230 nan 0.000 0.669 10 I N 0.363 120.913 120.570 -0.034 0.000 2.793 10 I HA 0.728 4.891 4.170 -0.011 0.000 0.313 10 I C 0.408 176.505 176.117 -0.033 0.000 0.998 10 I CA -0.688 60.588 61.300 -0.040 0.000 1.140 10 I CB 0.886 38.849 38.000 -0.061 0.000 1.327 10 I HN 0.674 nan 8.210 nan 0.000 0.491 11 A N 2.709 125.511 122.820 -0.030 0.000 2.540 11 A HA 0.424 4.737 4.320 -0.011 0.000 0.239 11 A C 1.294 178.865 177.584 -0.021 0.000 1.061 11 A CA 0.638 52.661 52.037 -0.024 0.000 0.758 11 A CB -0.860 18.127 19.000 -0.021 0.000 0.991 11 A HN 1.929 nan 8.150 nan 0.000 0.502 12 G N 1.458 110.250 108.800 -0.015 0.000 2.195 12 G HA2 -0.183 3.771 3.960 -0.011 0.000 0.246 12 G HA3 -0.183 3.771 3.960 -0.011 0.000 0.246 12 G C 0.000 174.904 174.900 0.006 0.000 0.984 12 G CA 0.525 45.622 45.100 -0.005 0.000 0.633 12 G HN 0.883 nan 8.290 nan 0.000 0.525 13 E N -0.374 119.825 120.200 -0.001 0.000 2.235 13 E HA 0.697 5.041 4.350 -0.011 0.000 0.265 13 E C 0.024 176.613 176.600 -0.019 0.000 0.940 13 E CA -0.968 55.441 56.400 0.015 0.000 0.819 13 E CB 1.792 31.500 29.700 0.014 0.000 1.206 13 E HN 0.293 nan 8.360 nan 0.000 0.409 14 R N 1.109 121.591 120.500 -0.030 0.000 2.740 14 R HA 0.353 4.686 4.340 -0.011 0.000 0.282 14 R C -0.820 175.333 176.300 -0.246 0.000 0.969 14 R CA -0.803 55.176 56.100 -0.202 0.000 0.918 14 R CB 1.539 31.601 30.300 -0.398 0.000 1.175 14 R HN 0.419 nan 8.270 nan 0.000 0.464 15 R N 3.048 123.404 120.500 -0.239 0.000 2.267 15 R HA 0.101 4.435 4.340 -0.011 0.000 0.319 15 R C -0.627 175.538 176.300 -0.225 0.000 1.067 15 R CA 0.190 56.210 56.100 -0.134 0.000 0.936 15 R CB 0.458 30.730 30.300 -0.047 0.000 1.006 15 R HN 0.692 nan 8.270 nan 0.000 0.452 16 Y N 2.736 123.055 120.300 0.031 0.000 2.481 16 Y HA 0.365 4.906 4.550 -0.016 0.000 0.247 16 Y C 1.076 177.110 175.900 0.222 0.000 1.151 16 Y CA 0.546 58.709 58.100 0.105 0.000 1.238 16 Y CB 1.744 40.253 38.460 0.081 0.000 1.179 16 Y HN 0.870 nan 8.280 nan 0.000 0.524 17 G N -1.037 107.987 108.800 0.373 0.000 2.356 17 G HA2 0.363 4.316 3.960 -0.011 0.000 0.281 17 G HA3 0.363 4.316 3.960 -0.011 0.000 0.281 17 G C -1.333 173.717 174.900 0.250 0.000 1.246 17 G CA -0.698 44.573 45.100 0.285 0.000 0.889 17 G HN -0.221 nan 8.290 nan 0.000 0.486 18 T N -0.503 114.145 114.554 0.155 0.000 2.893 18 T HA 0.592 4.936 4.350 -0.011 0.000 0.293 18 T C -0.625 174.108 174.700 0.056 0.000 1.027 18 T CA -0.235 61.934 62.100 0.116 0.000 0.988 18 T CB 1.382 70.293 68.868 0.071 0.000 1.043 18 T HN 0.819 nan 8.240 nan 0.000 0.461 19 c N 2.472 121.121 118.600 0.082 0.000 2.454 19 c HA 0.722 5.286 4.570 -0.011 0.000 0.336 19 c C -0.014 174.123 174.090 0.077 0.000 1.189 19 c CA -0.986 55.369 56.329 0.044 0.000 1.877 19 c CB 0.001 42.553 42.510 0.070 0.000 2.348 19 c HN 0.781 nan 8.230 nan 0.000 0.508 20 I N 2.279 122.894 120.570 0.074 0.000 2.382 20 I HA 0.435 4.598 4.170 -0.011 0.000 0.286 20 I C -1.073 175.150 176.117 0.176 0.000 1.002 20 I CA -0.244 61.114 61.300 0.096 0.000 1.135 20 I CB 1.061 39.093 38.000 0.053 0.000 1.288 20 I HN 0.653 nan 8.210 nan 0.000 0.448 21 Y N 6.110 126.417 120.300 0.011 0.000 2.376 21 Y HA 0.187 4.729 4.550 -0.013 0.000 0.321 21 Y C -0.407 175.502 175.900 0.016 0.000 1.189 21 Y CA -1.002 57.106 58.100 0.014 0.000 1.069 21 Y CB 1.212 39.687 38.460 0.024 0.000 1.292 21 Y HN 0.616 nan 8.280 nan 0.000 0.430 22 Q N 4.032 123.594 119.800 -0.396 0.000 2.475 22 Q HA -0.195 4.139 4.340 -0.011 0.000 0.280 22 Q C 1.062 176.964 176.000 -0.163 0.000 1.234 22 Q CA 1.632 57.207 55.803 -0.380 0.000 0.873 22 Q CB -1.840 26.541 28.738 -0.596 0.000 1.256 22 Q HN 1.790 nan 8.270 nan 0.000 0.475 23 G N -0.248 108.502 108.800 -0.084 0.000 2.187 23 G HA2 -0.343 3.610 3.960 -0.011 0.000 0.261 23 G HA3 -0.343 3.610 3.960 -0.011 0.000 0.261 23 G C 0.100 174.989 174.900 -0.018 0.000 1.000 23 G CA 0.949 46.026 45.100 -0.038 0.000 0.718 23 G HN 0.251 nan 8.290 nan 0.000 0.519 24 R N -1.073 119.423 120.500 -0.007 0.000 2.807 24 R HA 0.747 5.080 4.340 -0.011 0.000 0.276 24 R C 0.463 176.797 176.300 0.056 0.000 0.979 24 R CA -0.858 55.255 56.100 0.020 0.000 0.928 24 R CB 1.282 31.593 30.300 0.018 0.000 1.191 24 R HN 0.186 nan 8.270 nan 0.000 0.471 28 F N 2.832 122.829 119.950 0.079 0.000 2.390 28 F HA 0.603 5.133 4.527 0.006 0.000 0.361 28 F C -0.189 175.701 175.800 0.151 0.000 1.124 28 F CA -1.003 57.055 58.000 0.097 0.000 1.149 28 F CB 0.512 39.562 39.000 0.083 0.000 1.160 28 F HN 0.645 nan 8.300 nan 0.000 0.501 29 c N 5.314 123.782 118.600 -0.219 0.000 2.408 29 c HA 0.786 5.349 4.570 -0.011 0.000 0.321 29 c C -0.408 173.571 174.090 -0.184 0.000 1.245 29 c CA -0.824 55.441 56.329 -0.107 0.000 1.523 29 c CB -0.078 42.448 42.510 0.026 0.000 2.178 29 c HN 0.982 nan 8.230 nan 0.000 0.488 30 c N 0.000 118.596 118.600 -0.007 0.000 2.653 30 c HA 0.000 4.563 4.570 -0.011 0.000 0.325 30 c CA 0.000 56.310 56.329 -0.031 0.000 1.963 30 c CB 0.000 42.344 42.510 -0.277 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568