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_B 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 0.000 174.041 174.090 -0.082 0.000 1.270 1 c CA 0.000 56.194 56.329 -0.225 0.000 1.963 1 c CB 0.000 42.192 42.510 -0.531 0.000 2.134 2 Y N -0.273 119.787 120.300 -0.400 0.000 2.521 2 Y HA 0.502 5.032 4.550 -0.033 0.000 0.332 2 Y C -0.304 175.519 175.900 -0.128 0.000 1.121 2 Y CA -0.580 57.416 58.100 -0.173 0.000 1.037 2 Y CB 1.043 39.455 38.460 -0.080 0.000 1.330 2 Y HN 0.924 nan 8.280 nan 0.000 0.452 3 c N 5.242 123.701 118.600 -0.236 0.000 2.585 3 c HA 0.577 5.138 4.570 -0.014 0.000 0.406 3 c C -0.048 174.200 174.090 0.263 0.000 1.312 3 c CA -0.257 56.085 56.329 0.021 0.000 1.924 3 c CB -0.735 41.653 42.510 -0.203 0.000 2.578 3 c HN 0.676 nan 8.230 nan 0.000 0.580 4 R N 2.671 123.446 120.500 0.458 0.000 2.725 4 R HA 0.782 5.113 4.340 -0.014 0.000 0.277 4 R C -1.371 175.098 176.300 0.281 0.000 0.987 4 R CA -0.638 55.732 56.100 0.449 0.000 0.901 4 R CB 1.817 32.276 30.300 0.265 0.000 1.207 4 R HN 0.609 nan 8.270 nan 0.000 0.463 5 I N 2.251 122.841 120.570 0.034 0.000 2.619 5 I HA 0.295 4.457 4.170 -0.014 0.000 0.292 5 I C -1.437 174.608 176.117 -0.120 0.000 1.100 5 I CA -1.729 59.445 61.300 -0.210 0.000 1.043 5 I CB 2.735 40.366 38.000 -0.615 0.000 1.239 5 I HN 0.586 nan 8.210 nan 0.000 0.420 6 P HA 0.375 nan 4.420 nan 0.000 0.251 6 P C -0.200 177.083 177.300 -0.029 0.000 1.223 6 P CA 0.260 63.308 63.100 -0.085 0.000 0.796 6 P CB 0.849 32.507 31.700 -0.071 0.000 1.068 7 A N -1.170 121.653 122.820 0.005 0.000 2.581 7 A HA 0.524 4.835 4.320 -0.014 0.000 0.290 7 A C -0.789 176.821 177.584 0.043 0.000 1.119 7 A CA -0.577 51.474 52.037 0.023 0.000 0.670 7 A CB 0.461 19.465 19.000 0.006 0.000 1.280 7 A HN 0.062 nan 8.150 nan 0.000 0.425 8 c N 0.393 119.014 118.600 0.035 0.000 2.656 8 c HA 0.639 5.201 4.570 -0.014 0.000 0.391 8 c C 0.430 174.535 174.090 0.025 0.000 1.300 8 c CA 0.337 56.687 56.329 0.036 0.000 2.302 8 c CB -0.829 41.691 42.510 0.018 0.000 2.655 8 c HN 0.730 nan 8.230 nan 0.000 0.656 9 I N -1.171 119.414 120.570 0.025 0.000 3.095 9 I HA 0.698 4.860 4.170 -0.014 0.000 0.310 9 I C 0.345 176.468 176.117 0.009 0.000 1.196 9 I CA -0.663 60.646 61.300 0.016 0.000 0.985 9 I CB 1.536 39.548 38.000 0.020 0.000 1.250 9 I HN 0.906 nan 8.210 nan 0.000 0.446 10 A N 2.679 125.501 122.820 0.004 0.000 2.822 10 A HA 0.091 4.403 4.320 -0.014 0.000 0.287 10 A C 1.497 179.082 177.584 0.003 0.000 1.479 10 A CA 1.470 53.507 52.037 0.001 0.000 0.779 10 A CB -2.216 16.782 19.000 -0.004 0.000 1.022 10 A HN 2.837 nan 8.150 nan 0.000 0.532 11 G N -2.276 106.527 108.800 0.006 0.000 2.213 11 G HA2 -0.205 3.746 3.960 -0.014 0.000 0.236 11 G HA3 -0.205 3.746 3.960 -0.014 0.000 0.236 11 G C -0.033 174.879 174.900 0.020 0.000 0.991 11 G CA 0.724 45.830 45.100 0.010 0.000 0.629 11 G HN 1.181 nan 8.290 nan 0.000 0.517 12 E N 0.528 120.740 120.200 0.021 0.000 2.408 12 E HA 0.518 4.860 4.350 -0.014 0.000 0.259 12 E C 0.636 177.251 176.600 0.025 0.000 1.110 12 E CA 0.078 56.502 56.400 0.039 0.000 0.929 12 E CB 0.519 30.238 29.700 0.031 0.000 0.971 12 E HN 0.388 nan 8.360 nan 0.000 0.438 13 R N 0.936 121.461 120.500 0.042 0.000 2.854 13 R HA 0.375 4.706 4.340 -0.014 0.000 0.271 13 R C -0.392 175.790 176.300 -0.198 0.000 0.996 13 R CA -0.988 55.045 56.100 -0.111 0.000 0.961 13 R CB 1.842 32.011 30.300 -0.219 0.000 1.182 13 R HN 0.362 nan 8.270 nan 0.000 0.479 14 R N 1.834 122.172 120.500 -0.271 0.000 2.340 14 R HA 0.246 4.577 4.340 -0.014 0.000 0.300 14 R C -1.082 175.010 176.300 -0.348 0.000 1.069 14 R CA 0.169 56.175 56.100 -0.156 0.000 0.984 14 R CB 0.466 30.733 30.300 -0.054 0.000 1.003 14 R HN 0.497 nan 8.270 nan 0.000 0.459 18 c N 0.923 119.657 118.600 0.222 0.000 2.779 18 c HA 0.871 5.432 4.570 -0.014 0.000 0.314 18 c C -0.450 173.771 174.090 0.219 0.000 1.231 18 c CA -1.000 55.406 56.329 0.128 0.000 1.652 18 c CB 0.751 43.261 42.510 -0.001 0.000 2.198 18 c HN 0.958 nan 8.230 nan 0.000 0.483 19 I N 2.014 122.666 120.570 0.137 0.000 2.447 19 I HA 0.502 4.664 4.170 -0.014 0.000 0.287 19 I C -1.242 174.998 176.117 0.206 0.000 1.023 19 I CA -0.260 61.173 61.300 0.221 0.000 1.083 19 I CB 1.435 39.515 38.000 0.134 0.000 1.245 19 I HN 0.667 nan 8.210 nan 0.000 0.434 20 Y N 5.800 126.183 120.300 0.139 0.000 2.480 20 Y HA 0.196 4.748 4.550 0.004 0.000 0.329 20 Y C -0.361 175.695 175.900 0.261 0.000 1.127 20 Y CA -1.135 56.984 58.100 0.032 0.000 1.037 20 Y CB 1.393 39.633 38.460 -0.367 0.000 1.320 20 Y HN 0.657 nan 8.280 nan 0.000 0.446 21 Q N 3.731 123.468 119.800 -0.105 0.000 2.481 21 Q HA -0.207 4.124 4.340 -0.014 0.000 0.272 21 Q C 1.009 177.023 176.000 0.024 0.000 1.157 21 Q CA 1.635 57.350 55.803 -0.147 0.000 0.935 21 Q CB -1.925 26.622 28.738 -0.319 0.000 1.338 21 Q HN 1.824 nan 8.270 nan 0.000 0.494 22 G N -0.073 108.775 108.800 0.079 0.000 2.179 22 G HA2 -0.326 3.625 3.960 -0.014 0.000 0.257 22 G HA3 -0.326 3.625 3.960 -0.014 0.000 0.257 22 G C 0.021 174.968 174.900 0.078 0.000 1.010 22 G CA 0.829 45.971 45.100 0.071 0.000 0.736 22 G HN 0.226 nan 8.290 nan 0.000 0.513 23 R N -1.329 119.262 120.500 0.152 0.000 2.854 23 R HA 0.683 5.014 4.340 -0.014 0.000 0.271 23 R C -0.551 175.862 176.300 0.190 0.000 0.994 23 R CA -1.382 54.761 56.100 0.072 0.000 0.945 23 R CB 1.303 31.545 30.300 -0.096 0.000 1.194 23 R HN 0.253 nan 8.270 nan 0.000 0.476 24 L N 1.612 122.875 121.223 0.067 0.000 2.276 24 L HA 0.428 4.760 4.340 -0.014 0.000 0.286 24 L C -1.243 175.671 176.870 0.074 0.000 1.061 24 L CA -0.054 54.874 54.840 0.147 0.000 0.807 24 L CB 0.460 42.562 42.059 0.071 0.000 1.177 24 L HN 0.421 nan 8.230 nan 0.000 0.429 25 W N 3.736 125.078 121.300 0.069 0.000 2.639 25 W HA 0.771 5.439 4.660 0.013 0.000 0.347 25 W C -0.149 176.424 176.519 0.091 0.000 1.067 25 W CA -0.819 56.574 57.345 0.079 0.000 1.218 25 W CB 1.294 30.811 29.460 0.095 0.000 1.393 25 W HN 0.700 nan 8.180 nan 0.000 0.557 26 A N 2.331 125.332 122.820 0.301 0.000 2.354 26 A HA 0.544 4.855 4.320 -0.014 0.000 0.269 26 A C -1.436 176.329 177.584 0.302 0.000 1.109 26 A CA -0.439 51.742 52.037 0.239 0.000 0.800 26 A CB 0.085 19.172 19.000 0.145 0.000 1.045 26 A HN 0.548 nan 8.150 nan 0.000 0.489 27 F N 3.112 123.148 119.950 0.142 0.000 2.371 27 F HA 0.503 5.015 4.527 -0.025 0.000 0.363 27 F C -0.314 175.591 175.800 0.176 0.000 1.122 27 F CA -0.821 57.259 58.000 0.135 0.000 1.129 27 F CB 0.417 39.481 39.000 0.107 0.000 1.173 27 F HN 0.513 nan 8.300 nan 0.000 0.489 28 c N 5.037 123.459 118.600 -0.297 0.000 2.411 28 c HA 0.794 5.355 4.570 -0.014 0.000 0.330 28 c C -0.373 173.612 174.090 -0.174 0.000 1.224 28 c CA -0.702 55.567 56.329 -0.100 0.000 1.770 28 c CB 0.134 42.646 42.510 0.003 0.000 2.297 28 c HN 1.000 nan 8.230 nan 0.000 0.507 29 c N 0.000 118.641 118.600 0.068 0.000 0.000 29 c HA 0.000 4.561 4.570 -0.014 0.000 0.000 29 c CA 0.000 56.336 56.329 0.012 0.000 0.000 29 c CB 0.000 42.463 42.510 -0.079 0.000 0.000 29 c HN 0.000 nan 8.230 nan 0.000 0.000