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 1zmh_1_D DATA FIRST_RESID 1 DATA SEQUENCE cYcRIPAcIA GERRYXTcIY QGRLWAFcc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.027 174.090 -0.105 0.000 1.270 1 c CA 0.000 56.127 56.329 -0.337 0.000 1.963 1 c CB 0.000 41.925 42.510 -0.976 0.000 2.134 2 Y N -1.601 118.474 120.300 -0.375 0.000 2.656 2 Y HA 0.739 5.289 4.550 -0.000 0.000 0.334 2 Y C -0.780 175.143 175.900 0.037 0.000 1.179 2 Y CA -1.374 56.674 58.100 -0.087 0.000 1.050 2 Y CB 0.015 38.432 38.460 -0.073 0.000 1.308 2 Y HN 0.748 nan 8.280 nan 0.000 0.456 3 c N 2.975 121.604 118.600 0.049 0.000 2.435 3 c HA 0.786 5.356 4.570 0.000 0.000 0.375 3 c C 0.123 174.302 174.090 0.149 0.000 1.281 3 c CA -0.287 56.055 56.329 0.022 0.000 1.963 3 c CB -0.152 42.139 42.510 -0.365 0.000 2.490 3 c HN 0.837 nan 8.230 nan 0.000 0.557 4 R N 2.428 123.086 120.500 0.264 0.000 2.673 4 R HA 0.770 5.110 4.340 0.000 0.000 0.281 4 R C -1.678 174.810 176.300 0.312 0.000 0.991 4 R CA -0.517 55.768 56.100 0.308 0.000 0.896 4 R CB 1.062 31.340 30.300 -0.037 0.000 1.201 4 R HN 0.790 nan 8.270 nan 0.000 0.457 5 I N 4.855 125.534 120.570 0.181 0.000 2.474 5 I HA 0.381 4.551 4.170 0.000 0.000 0.294 5 I C -1.262 174.844 176.117 -0.019 0.000 1.005 5 I CA -1.948 59.318 61.300 -0.057 0.000 1.113 5 I CB 2.542 40.312 38.000 -0.384 0.000 1.289 5 I HN 0.664 nan 8.210 nan 0.000 0.436 6 P HA 0.319 nan 4.420 nan 0.000 0.251 6 P C -0.230 177.067 177.300 -0.005 0.000 1.223 6 P CA 0.316 63.393 63.100 -0.038 0.000 0.796 6 P CB 0.862 32.541 31.700 -0.036 0.000 1.068 7 A N -1.019 121.808 122.820 0.012 0.000 2.586 7 A HA 0.509 4.829 4.320 0.000 0.000 0.290 7 A C -0.832 176.755 177.584 0.005 0.000 1.086 7 A CA -0.566 51.477 52.037 0.010 0.000 0.665 7 A CB 0.452 19.454 19.000 0.004 0.000 1.279 7 A HN 0.080 nan 8.150 nan 0.000 0.423 8 c N 1.145 119.738 118.600 -0.013 0.000 2.595 8 c HA 0.543 5.113 4.570 0.000 0.000 0.384 8 c C 0.838 174.933 174.090 0.009 0.000 1.289 8 c CA -0.422 55.889 56.329 -0.031 0.000 2.372 8 c CB -0.623 41.860 42.510 -0.046 0.000 2.593 8 c HN 0.627 nan 8.230 nan 0.000 0.639 9 I N 0.902 121.494 120.570 0.037 0.000 2.677 9 I HA 0.581 4.751 4.170 0.000 0.000 0.305 9 I C 0.516 176.655 176.117 0.036 0.000 0.988 9 I CA -0.439 60.890 61.300 0.047 0.000 1.260 9 I CB 0.486 38.530 38.000 0.074 0.000 1.410 9 I HN 0.701 nan 8.210 nan 0.000 0.523 10 A N 3.367 126.203 122.820 0.028 0.000 2.546 10 A HA 0.423 4.743 4.320 0.000 0.000 0.243 10 A C 1.237 178.835 177.584 0.023 0.000 1.063 10 A CA 0.798 52.846 52.037 0.019 0.000 0.757 10 A CB -0.630 18.379 19.000 0.015 0.000 0.991 10 A HN 1.641 nan 8.150 nan 0.000 0.503 11 G N 1.729 110.539 108.800 0.017 0.000 2.313 11 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 11 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 11 G C 0.145 175.060 174.900 0.026 0.000 1.023 11 G CA 0.273 45.385 45.100 0.020 0.000 0.626 11 G HN 0.834 nan 8.290 nan 0.000 0.503 12 E N 0.786 121.005 120.200 0.032 0.000 2.349 12 E HA 0.650 5.001 4.350 0.000 0.000 0.262 12 E C 0.311 176.917 176.600 0.011 0.000 1.088 12 E CA -0.377 56.044 56.400 0.035 0.000 0.899 12 E CB 0.877 30.601 29.700 0.040 0.000 1.044 12 E HN 0.313 nan 8.360 nan 0.000 0.420 13 R N 1.105 121.617 120.500 0.020 0.000 2.711 13 R HA 0.375 4.715 4.340 0.000 0.000 0.284 13 R C -0.376 175.887 176.300 -0.062 0.000 0.968 13 R CA -0.915 55.158 56.100 -0.045 0.000 0.924 13 R CB 1.964 32.214 30.300 -0.084 0.000 1.162 13 R HN 0.354 nan 8.270 nan 0.000 0.465 14 R N 2.057 122.477 120.500 -0.133 0.000 2.357 14 R HA 0.259 4.600 4.340 0.000 0.000 0.296 14 R C -1.007 175.162 176.300 -0.218 0.000 1.052 14 R CA 0.043 56.093 56.100 -0.082 0.000 0.988 14 R CB 0.558 30.834 30.300 -0.041 0.000 1.025 14 R HN 0.515 nan 8.270 nan 0.000 0.469 18 c N 2.758 121.436 118.600 0.131 0.000 2.366 18 c HA 0.728 5.298 4.570 0.000 0.000 0.345 18 c C 0.260 174.475 174.090 0.209 0.000 1.209 18 c CA -0.864 55.492 56.329 0.044 0.000 2.050 18 c CB -0.265 42.219 42.510 -0.043 0.000 2.359 18 c HN 0.748 nan 8.230 nan 0.000 0.527 19 I N 2.895 123.551 120.570 0.143 0.000 2.354 19 I HA 0.358 4.528 4.170 0.000 0.000 0.286 19 I C -0.942 175.320 176.117 0.241 0.000 1.007 19 I CA -0.206 61.220 61.300 0.210 0.000 1.167 19 I CB 0.672 38.739 38.000 0.111 0.000 1.320 19 I HN 0.683 nan 8.210 nan 0.000 0.458 20 Y N 6.230 126.654 120.300 0.206 0.000 2.399 20 Y HA 0.213 4.763 4.550 0.000 0.000 0.327 20 Y C -0.153 175.927 175.900 0.300 0.000 1.111 20 Y CA -0.832 57.331 58.100 0.105 0.000 1.047 20 Y CB 1.247 39.564 38.460 -0.238 0.000 1.259 20 Y HN 0.549 nan 8.280 nan 0.000 0.434 21 Q N 4.439 123.970 119.800 -0.448 0.000 2.453 21 Q HA -0.213 4.127 4.340 0.000 0.000 0.294 21 Q C 1.068 177.030 176.000 -0.064 0.000 1.295 21 Q CA 1.757 57.352 55.803 -0.345 0.000 0.853 21 Q CB -1.711 26.704 28.738 -0.537 0.000 1.193 21 Q HN 1.739 nan 8.270 nan 0.000 0.461 22 G N -0.712 108.089 108.800 0.001 0.000 2.162 22 G HA2 -0.320 3.641 3.960 0.000 0.000 0.260 22 G HA3 -0.320 3.641 3.960 0.000 0.000 0.260 22 G C 0.055 174.976 174.900 0.035 0.000 0.976 22 G CA 0.651 45.760 45.100 0.016 0.000 0.655 22 G HN 0.270 nan 8.290 nan 0.000 0.533 23 R N -0.672 119.891 120.500 0.104 0.000 2.854 23 R HA 0.718 5.058 4.340 0.000 0.000 0.271 23 R C -0.026 176.343 176.300 0.115 0.000 0.994 23 R CA -1.057 55.049 56.100 0.010 0.000 0.945 23 R CB 0.982 31.150 30.300 -0.221 0.000 1.194 23 R HN 0.183 nan 8.270 nan 0.000 0.476 24 L N 1.573 122.789 121.223 -0.010 0.000 2.289 24 L HA 0.466 4.807 4.340 0.000 0.000 0.285 24 L C -0.836 176.045 176.870 0.018 0.000 1.049 24 L CA -0.479 54.423 54.840 0.104 0.000 0.804 24 L CB 0.686 42.772 42.059 0.044 0.000 1.195 24 L HN 0.375 nan 8.230 nan 0.000 0.428 25 W N 1.292 122.631 121.300 0.064 0.000 2.844 25 W HA 0.659 5.319 4.660 0.000 0.000 0.340 25 W C -0.100 176.456 176.519 0.061 0.000 1.093 25 W CA -0.699 56.687 57.345 0.067 0.000 1.212 25 W CB 1.556 31.075 29.460 0.098 0.000 1.422 25 W HN 0.442 nan 8.180 nan 0.000 0.515 26 A N 2.451 125.431 122.820 0.267 0.000 2.477 26 A HA 0.395 4.715 4.320 0.000 0.000 0.246 26 A C -1.217 176.504 177.584 0.228 0.000 1.078 26 A CA -0.099 52.048 52.037 0.183 0.000 0.770 26 A CB -0.057 18.993 19.000 0.084 0.000 1.011 26 A HN 0.522 nan 8.150 nan 0.000 0.494 27 F N 3.116 123.089 119.950 0.038 0.000 2.371 27 F HA 0.472 4.999 4.527 0.001 0.000 0.363 27 F C -0.276 175.530 175.800 0.010 0.000 1.122 27 F CA -1.231 56.769 58.000 0.001 0.000 1.129 27 F CB 0.589 39.613 39.000 0.039 0.000 1.173 27 F HN 0.507 nan 8.300 nan 0.000 0.489 28 c N 5.410 123.767 118.600 -0.405 0.000 2.322 28 c HA 0.762 5.332 4.570 0.000 0.000 0.324 28 c C -0.348 173.537 174.090 -0.343 0.000 1.284 28 c CA -0.777 55.352 56.329 -0.333 0.000 1.606 28 c CB -0.462 41.755 42.510 -0.490 0.000 2.251 28 c HN 0.967 nan 8.230 nan 0.000 0.502 29 c N 0.000 118.547 118.600 -0.088 0.000 0.000 29 c HA 0.000 4.570 4.570 0.000 0.000 0.000 29 c CA 0.000 56.301 56.329 -0.046 0.000 0.000 29 c CB 0.000 42.419 42.510 -0.152 0.000 0.000 29 c HN 0.000 nan 8.230 nan 0.000 0.000