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 2pm4_1_B DATA FIRST_RESID 1 DATA SEQUENCE DcYcRIPAcI AGEKKYGTcI YQGKLWAFcc 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 0.000 176.088 176.300 -0.353 0.000 2.045 1 D CA 0.000 53.877 54.000 -0.205 0.000 0.868 1 D CB 0.000 40.609 40.800 -0.318 0.000 0.688 2 c N -0.022 118.231 118.600 -0.578 0.000 2.470 2 c HA 0.842 5.433 4.570 0.034 0.000 0.341 2 c C -1.032 172.521 174.090 -0.896 0.000 1.190 2 c CA -0.464 55.471 56.329 -0.657 0.000 1.904 2 c CB 0.247 42.219 42.510 -0.897 0.000 2.354 2 c HN 0.414 nan 8.230 nan 0.000 0.509 3 Y N -0.662 119.485 120.300 -0.255 0.000 2.504 3 Y HA 0.438 5.007 4.550 0.033 0.000 0.344 3 Y C -0.047 175.878 175.900 0.042 0.000 1.023 3 Y CA -0.723 57.342 58.100 -0.058 0.000 1.020 3 Y CB 0.957 39.399 38.460 -0.029 0.000 1.282 3 Y HN 0.599 nan 8.280 nan 0.000 0.454 4 c N 3.743 122.489 118.600 0.243 0.000 2.435 4 c HA 0.653 5.243 4.570 0.034 0.000 0.375 4 c C 0.055 174.419 174.090 0.457 0.000 1.281 4 c CA -0.732 55.769 56.329 0.286 0.000 1.963 4 c CB -0.644 41.808 42.510 -0.095 0.000 2.490 4 c HN 0.705 nan 8.230 nan 0.000 0.557 5 R N 2.842 123.704 120.500 0.603 0.000 2.651 5 R HA 0.719 5.079 4.340 0.034 0.000 0.278 5 R C -1.506 175.027 176.300 0.388 0.000 1.010 5 R CA -0.609 55.808 56.100 0.527 0.000 0.896 5 R CB 1.964 32.422 30.300 0.262 0.000 1.211 5 R HN 0.621 nan 8.270 nan 0.000 0.456 6 I N 2.703 123.360 120.570 0.145 0.000 2.545 6 I HA 0.306 4.496 4.170 0.034 0.000 0.292 6 I C -1.185 174.903 176.117 -0.048 0.000 1.040 6 I CA -1.713 59.519 61.300 -0.114 0.000 1.068 6 I CB 2.581 40.277 38.000 -0.507 0.000 1.251 6 I HN 0.553 nan 8.210 nan 0.000 0.424 7 P HA 0.323 nan 4.420 nan 0.000 0.240 7 P C -0.208 177.090 177.300 -0.004 0.000 1.190 7 P CA 0.324 63.395 63.100 -0.047 0.000 0.781 7 P CB 0.757 32.430 31.700 -0.045 0.000 0.931 8 A N -1.074 121.760 122.820 0.023 0.000 2.601 8 A HA 0.505 4.845 4.320 0.034 0.000 0.291 8 A C -0.668 176.942 177.584 0.043 0.000 1.075 8 A CA -0.614 51.441 52.037 0.030 0.000 0.671 8 A CB 0.457 19.462 19.000 0.008 0.000 1.277 8 A HN 0.091 nan 8.150 nan 0.000 0.417 9 c N 0.736 119.356 118.600 0.034 0.000 2.700 9 c HA 0.467 5.057 4.570 0.034 0.000 0.397 9 c C 1.091 175.187 174.090 0.010 0.000 1.301 9 c CA 0.062 56.408 56.329 0.029 0.000 2.219 9 c CB -1.058 41.458 42.510 0.009 0.000 2.699 9 c HN 0.742 nan 8.230 nan 0.000 0.669 10 I N 0.767 121.338 120.570 0.001 0.000 3.110 10 I HA 0.617 4.807 4.170 0.034 0.000 0.314 10 I C 0.608 176.718 176.117 -0.012 0.000 1.020 10 I CA -0.543 60.750 61.300 -0.012 0.000 1.169 10 I CB 0.278 38.258 38.000 -0.033 0.000 1.437 10 I HN 0.681 nan 8.210 nan 0.000 0.595 11 A N 2.617 125.429 122.820 -0.014 0.000 2.561 11 A HA 0.413 4.754 4.320 0.034 0.000 0.251 11 A C 1.223 178.802 177.584 -0.008 0.000 1.062 11 A CA 0.567 52.597 52.037 -0.011 0.000 0.761 11 A CB -1.281 17.712 19.000 -0.011 0.000 0.986 11 A HN 1.783 nan 8.150 nan 0.000 0.510 12 G N 2.007 110.805 108.800 -0.002 0.000 2.218 12 G HA2 -0.155 3.825 3.960 0.034 0.000 0.216 12 G HA3 -0.155 3.825 3.960 0.034 0.000 0.216 12 G C -0.010 174.901 174.900 0.018 0.000 0.994 12 G CA 0.258 45.362 45.100 0.006 0.000 0.637 12 G HN 0.795 nan 8.290 nan 0.000 0.505 13 E N 0.525 120.732 120.200 0.013 0.000 2.222 13 E HA 0.660 5.030 4.350 0.034 0.000 0.272 13 E C -0.161 176.433 176.600 -0.011 0.000 0.982 13 E CA -0.584 55.832 56.400 0.026 0.000 0.842 13 E CB 1.295 31.013 29.700 0.030 0.000 1.144 13 E HN 0.245 nan 8.360 nan 0.000 0.397 14 K N 1.257 121.636 120.400 -0.035 0.000 2.340 14 K HA 0.337 4.677 4.320 0.034 0.000 0.244 14 K C -0.653 175.749 176.600 -0.329 0.000 0.973 14 K CA -0.935 55.222 56.287 -0.217 0.000 0.828 14 K CB 2.081 34.353 32.500 -0.380 0.000 1.226 14 K HN 0.204 nan 8.250 nan 0.000 0.437 15 K N 1.737 121.933 120.400 -0.340 0.000 2.234 15 K HA 0.141 4.481 4.320 0.034 0.000 0.282 15 K C -0.649 175.719 176.600 -0.386 0.000 1.039 15 K CA 0.015 56.177 56.287 -0.209 0.000 0.928 15 K CB 0.446 32.898 32.500 -0.081 0.000 1.039 15 K HN 0.576 nan 8.250 nan 0.000 0.470 16 Y N 1.741 122.096 120.300 0.091 0.000 2.527 16 Y HA 0.279 4.845 4.550 0.026 0.000 0.247 16 Y C 0.785 176.804 175.900 0.198 0.000 1.138 16 Y CA 0.108 58.284 58.100 0.127 0.000 1.228 16 Y CB 1.793 40.323 38.460 0.117 0.000 1.252 16 Y HN 0.873 nan 8.280 nan 0.000 0.531 17 G N -0.414 108.591 108.800 0.342 0.000 2.399 17 G HA2 0.399 4.380 3.960 0.034 0.000 0.256 17 G HA3 0.399 4.380 3.960 0.034 0.000 0.256 17 G C -1.129 173.930 174.900 0.265 0.000 1.236 17 G CA -0.218 45.041 45.100 0.266 0.000 0.914 17 G HN 0.014 nan 8.290 nan 0.000 0.482 18 T N -2.853 111.810 114.554 0.183 0.000 2.896 18 T HA 0.663 5.034 4.350 0.034 0.000 0.297 18 T C -0.580 174.183 174.700 0.105 0.000 1.108 18 T CA -0.515 61.697 62.100 0.187 0.000 1.004 18 T CB 1.433 70.386 68.868 0.143 0.000 1.159 18 T HN 1.209 nan 8.240 nan 0.000 0.499 19 c N 1.275 119.990 118.600 0.191 0.000 2.529 19 c HA 0.766 5.356 4.570 0.034 0.000 0.329 19 c C -0.120 174.113 174.090 0.239 0.000 1.194 19 c CA -1.012 55.374 56.329 0.094 0.000 1.779 19 c CB 0.203 42.707 42.510 -0.010 0.000 2.322 19 c HN 0.883 nan 8.230 nan 0.000 0.500 20 I N 2.472 123.140 120.570 0.162 0.000 2.382 20 I HA 0.453 4.644 4.170 0.034 0.000 0.286 20 I C -1.009 175.263 176.117 0.257 0.000 1.002 20 I CA -0.182 61.263 61.300 0.241 0.000 1.135 20 I CB 0.917 39.000 38.000 0.139 0.000 1.288 20 I HN 0.682 nan 8.210 nan 0.000 0.448 21 Y N 5.399 125.816 120.300 0.195 0.000 2.480 21 Y HA 0.200 4.761 4.550 0.019 0.000 0.329 21 Y C -0.325 175.768 175.900 0.321 0.000 1.127 21 Y CA -1.103 57.048 58.100 0.085 0.000 1.037 21 Y CB 1.355 39.637 38.460 -0.296 0.000 1.320 21 Y HN 0.665 nan 8.280 nan 0.000 0.446 22 Q N 4.059 123.746 119.800 -0.189 0.000 2.457 22 Q HA -0.220 4.140 4.340 0.034 0.000 0.283 22 Q C 1.016 177.034 176.000 0.030 0.000 1.234 22 Q CA 1.333 57.040 55.803 -0.161 0.000 0.877 22 Q CB -1.662 26.917 28.738 -0.265 0.000 1.250 22 Q HN 1.688 nan 8.270 nan 0.000 0.481 23 G N -0.229 108.612 108.800 0.068 0.000 2.233 23 G HA2 -0.357 3.623 3.960 0.034 0.000 0.270 23 G HA3 -0.357 3.623 3.960 0.034 0.000 0.270 23 G C -0.035 174.910 174.900 0.075 0.000 1.011 23 G CA 1.212 46.351 45.100 0.065 0.000 0.762 23 G HN 0.359 nan 8.290 nan 0.000 0.511 24 K N -0.938 119.553 120.400 0.152 0.000 2.395 24 K HA 0.676 5.016 4.320 0.034 0.000 0.247 24 K C -0.299 176.402 176.600 0.169 0.000 0.973 24 K CA -1.071 55.252 56.287 0.059 0.000 0.828 24 K CB 2.228 34.646 32.500 -0.137 0.000 1.272 24 K HN 0.054 nan 8.250 nan 0.000 0.439 25 L N 2.257 123.507 121.223 0.046 0.000 2.292 25 L HA 0.376 4.737 4.340 0.034 0.000 0.284 25 L C -1.316 175.594 176.870 0.068 0.000 1.065 25 L CA -0.388 54.537 54.840 0.142 0.000 0.806 25 L CB 0.417 42.514 42.059 0.064 0.000 1.175 25 L HN 0.559 nan 8.230 nan 0.000 0.431 26 W N 2.402 123.763 121.300 0.101 0.000 2.799 26 W HA 0.639 5.298 4.660 -0.001 0.000 0.349 26 W C -0.059 176.535 176.519 0.126 0.000 1.100 26 W CA -0.639 56.778 57.345 0.120 0.000 1.174 26 W CB 1.473 31.031 29.460 0.163 0.000 1.427 26 W HN 0.454 nan 8.180 nan 0.000 0.547 27 A N 2.049 125.082 122.820 0.355 0.000 2.366 27 A HA 0.491 4.832 4.320 0.034 0.000 0.272 27 A C -1.393 176.412 177.584 0.368 0.000 1.135 27 A CA -0.304 51.901 52.037 0.280 0.000 0.804 27 A CB -0.076 19.028 19.000 0.172 0.000 1.064 27 A HN 0.490 nan 8.150 nan 0.000 0.499 28 F N 3.372 123.417 119.950 0.158 0.000 2.371 28 F HA 0.481 5.043 4.527 0.058 0.000 0.363 28 F C -0.299 175.604 175.800 0.170 0.000 1.122 28 F CA -1.271 56.815 58.000 0.144 0.000 1.129 28 F CB 0.500 39.567 39.000 0.111 0.000 1.173 28 F HN 0.515 nan 8.300 nan 0.000 0.489 29 c N 5.197 123.685 118.600 -0.186 0.000 2.379 29 c HA 0.770 5.361 4.570 0.034 0.000 0.323 29 c C -0.291 173.716 174.090 -0.138 0.000 1.262 29 c CA -0.778 55.508 56.329 -0.071 0.000 1.581 29 c CB -0.115 42.423 42.510 0.047 0.000 2.221 29 c HN 0.963 nan 8.230 nan 0.000 0.497 30 c N 0.000 118.631 118.600 0.052 0.000 2.653 30 c HA 0.000 4.590 4.570 0.034 0.000 0.325 30 c CA 0.000 56.355 56.329 0.043 0.000 1.963 30 c CB 0.000 42.471 42.510 -0.066 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568