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_A 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 0.000 173.512 174.090 -0.963 0.000 1.270 1 c CA 0.000 55.967 56.329 -0.603 0.000 1.963 1 c CB 0.000 42.130 42.510 -0.632 0.000 2.134 2 Y N -0.282 119.775 120.300 -0.404 0.000 2.479 2 Y HA 0.469 4.996 4.550 -0.039 0.000 0.338 2 Y C 0.136 175.913 175.900 -0.205 0.000 1.055 2 Y CA -0.658 57.309 58.100 -0.222 0.000 1.023 2 Y CB 1.023 39.419 38.460 -0.106 0.000 1.287 2 Y HN 0.782 nan 8.280 nan 0.000 0.447 3 c N 3.997 122.636 118.600 0.066 0.000 2.629 3 c HA 0.490 5.085 4.570 0.042 0.000 0.410 3 c C 0.348 174.660 174.090 0.371 0.000 1.339 3 c CA -0.418 56.020 56.329 0.182 0.000 1.810 3 c CB -1.137 41.339 42.510 -0.057 0.000 2.549 3 c HN 0.708 nan 8.230 nan 0.000 0.589 4 R N 2.676 123.475 120.500 0.498 0.000 2.771 4 R HA 0.805 5.170 4.340 0.042 0.000 0.274 4 R C -1.215 175.256 176.300 0.285 0.000 0.987 4 R CA -0.711 55.646 56.100 0.429 0.000 0.908 4 R CB 2.205 32.614 30.300 0.182 0.000 1.213 4 R HN 0.692 nan 8.270 nan 0.000 0.468 5 I N 2.501 123.052 120.570 -0.031 0.000 2.656 5 I HA 0.331 4.526 4.170 0.042 0.000 0.292 5 I C -1.682 174.308 176.117 -0.212 0.000 1.144 5 I CA -1.983 59.122 61.300 -0.325 0.000 1.038 5 I CB 2.976 40.337 38.000 -1.065 0.000 1.244 5 I HN 0.633 nan 8.210 nan 0.000 0.420 6 P HA 0.393 nan 4.420 nan 0.000 0.255 6 P C -0.422 176.840 177.300 -0.063 0.000 1.248 6 P CA 0.172 63.190 63.100 -0.137 0.000 0.807 6 P CB 0.630 32.264 31.700 -0.110 0.000 1.150 7 A N -0.787 122.013 122.820 -0.033 0.000 2.610 7 A HA 0.501 4.846 4.320 0.042 0.000 0.291 7 A C -0.675 176.916 177.584 0.012 0.000 1.086 7 A CA -0.573 51.461 52.037 -0.006 0.000 0.677 7 A CB 0.559 19.549 19.000 -0.017 0.000 1.278 7 A HN 0.101 nan 8.150 nan 0.000 0.414 8 c N 1.599 120.209 118.600 0.016 0.000 2.679 8 c HA 0.430 5.025 4.570 0.042 0.000 0.417 8 c C 1.112 175.201 174.090 -0.001 0.000 1.302 8 c CA -0.177 56.161 56.329 0.015 0.000 1.973 8 c CB -1.261 41.255 42.510 0.010 0.000 2.715 8 c HN 0.671 nan 8.230 nan 0.000 0.628 9 I N 0.912 121.478 120.570 -0.006 0.000 3.062 9 I HA 0.640 4.835 4.170 0.042 0.000 0.318 9 I C 0.591 176.701 176.117 -0.011 0.000 1.026 9 I CA -0.700 60.590 61.300 -0.018 0.000 1.096 9 I CB 0.614 38.592 38.000 -0.037 0.000 1.348 9 I HN 0.669 nan 8.210 nan 0.000 0.543 10 A N 2.289 125.101 122.820 -0.014 0.000 2.558 10 A HA 0.337 4.682 4.320 0.042 0.000 0.262 10 A C 1.296 178.880 177.584 0.000 0.000 1.049 10 A CA 0.908 52.940 52.037 -0.008 0.000 0.804 10 A CB -1.485 17.509 19.000 -0.010 0.000 0.957 10 A HN 1.816 nan 8.150 nan 0.000 0.520 11 G N 2.007 110.810 108.800 0.006 0.000 2.258 11 G HA2 -0.207 3.778 3.960 0.042 0.000 0.233 11 G HA3 -0.207 3.778 3.960 0.042 0.000 0.233 11 G C 0.136 175.053 174.900 0.029 0.000 1.006 11 G CA 0.359 45.468 45.100 0.016 0.000 0.620 11 G HN 0.844 nan 8.290 nan 0.000 0.511 12 E N 0.418 120.635 120.200 0.028 0.000 2.392 12 E HA 0.544 4.919 4.350 0.042 0.000 0.259 12 E C 0.466 177.077 176.600 0.019 0.000 1.108 12 E CA -0.265 56.164 56.400 0.048 0.000 0.916 12 E CB 0.819 30.549 29.700 0.050 0.000 0.989 12 E HN 0.472 nan 8.360 nan 0.000 0.432 13 R N 1.135 121.647 120.500 0.020 0.000 2.807 13 R HA 0.329 4.694 4.340 0.042 0.000 0.276 13 R C -0.859 175.305 176.300 -0.227 0.000 0.979 13 R CA -0.813 55.197 56.100 -0.150 0.000 0.928 13 R CB 1.428 31.557 30.300 -0.285 0.000 1.191 13 R HN 0.414 nan 8.270 nan 0.000 0.471 14 R N 2.826 123.171 120.500 -0.258 0.000 2.265 14 R HA 0.216 4.581 4.340 0.042 0.000 0.314 14 R C -1.267 174.860 176.300 -0.289 0.000 1.053 14 R CA 0.041 56.062 56.100 -0.132 0.000 0.931 14 R CB 0.443 30.720 30.300 -0.039 0.000 1.024 14 R HN 0.537 nan 8.270 nan 0.000 0.457 18 c N 1.138 119.903 118.600 0.276 0.000 2.779 18 c HA 0.874 5.469 4.570 0.042 0.000 0.314 18 c C -0.388 173.858 174.090 0.261 0.000 1.231 18 c CA -1.031 55.414 56.329 0.193 0.000 1.652 18 c CB 0.763 43.331 42.510 0.096 0.000 2.198 18 c HN 0.961 nan 8.230 nan 0.000 0.483 19 I N 1.707 122.381 120.570 0.173 0.000 2.418 19 I HA 0.491 4.686 4.170 0.042 0.000 0.287 19 I C -1.156 175.075 176.117 0.190 0.000 1.008 19 I CA -0.322 61.118 61.300 0.232 0.000 1.104 19 I CB 1.348 39.434 38.000 0.143 0.000 1.264 19 I HN 0.720 nan 8.210 nan 0.000 0.438 20 Y N 5.723 126.100 120.300 0.128 0.000 2.482 20 Y HA 0.212 4.791 4.550 0.049 0.000 0.334 20 Y C -0.347 175.712 175.900 0.265 0.000 1.091 20 Y CA -0.803 57.310 58.100 0.022 0.000 1.027 20 Y CB 1.436 39.656 38.460 -0.399 0.000 1.306 20 Y HN 0.622 nan 8.280 nan 0.000 0.446 21 Q N 4.082 123.489 119.800 -0.656 0.000 2.435 21 Q HA -0.223 4.142 4.340 0.042 0.000 0.286 21 Q C 1.043 177.007 176.000 -0.060 0.000 1.229 21 Q CA 1.652 57.221 55.803 -0.389 0.000 0.884 21 Q CB -1.882 26.614 28.738 -0.403 0.000 1.245 21 Q HN 1.752 nan 8.270 nan 0.000 0.488 22 G N -0.345 108.451 108.800 -0.006 0.000 2.168 22 G HA2 -0.329 3.656 3.960 0.042 0.000 0.257 22 G HA3 -0.329 3.656 3.960 0.042 0.000 0.257 22 G C 0.049 174.998 174.900 0.081 0.000 0.997 22 G CA 0.799 45.920 45.100 0.036 0.000 0.708 22 G HN 0.249 nan 8.290 nan 0.000 0.520 23 R N -1.235 119.373 120.500 0.180 0.000 2.854 23 R HA 0.688 5.053 4.340 0.042 0.000 0.271 23 R C -0.543 175.908 176.300 0.252 0.000 0.996 23 R CA -1.420 54.761 56.100 0.134 0.000 0.961 23 R CB 1.272 31.577 30.300 0.008 0.000 1.182 23 R HN 0.233 nan 8.270 nan 0.000 0.479 24 L N 1.852 123.147 121.223 0.120 0.000 2.265 24 L HA 0.406 4.771 4.340 0.042 0.000 0.288 24 L C -1.233 175.717 176.870 0.132 0.000 1.058 24 L CA -0.154 54.800 54.840 0.190 0.000 0.809 24 L CB 0.410 42.529 42.059 0.100 0.000 1.179 24 L HN 0.413 nan 8.230 nan 0.000 0.429 25 W N 3.841 125.200 121.300 0.099 0.000 2.578 25 W HA 0.750 5.430 4.660 0.034 0.000 0.346 25 W C -0.011 176.575 176.519 0.112 0.000 1.075 25 W CA -0.825 56.583 57.345 0.105 0.000 1.233 25 W CB 1.221 30.759 29.460 0.130 0.000 1.358 25 W HN 0.702 nan 8.180 nan 0.000 0.574 26 A N 2.730 125.734 122.820 0.305 0.000 2.401 26 A HA 0.452 4.797 4.320 0.042 0.000 0.259 26 A C -1.320 176.450 177.584 0.311 0.000 1.103 26 A CA -0.390 51.794 52.037 0.244 0.000 0.789 26 A CB -0.042 19.044 19.000 0.144 0.000 1.035 26 A HN 0.551 nan 8.150 nan 0.000 0.491 27 F N 3.273 123.320 119.950 0.161 0.000 2.371 27 F HA 0.489 5.074 4.527 0.097 0.000 0.363 27 F C -0.303 175.602 175.800 0.176 0.000 1.122 27 F CA -0.644 57.449 58.000 0.155 0.000 1.129 27 F CB 0.440 39.514 39.000 0.124 0.000 1.173 27 F HN 0.511 nan 8.300 nan 0.000 0.489 28 c N 5.255 123.703 118.600 -0.252 0.000 2.417 28 c HA 0.737 5.332 4.570 0.042 0.000 0.324 28 c C -0.292 173.722 174.090 -0.127 0.000 1.240 28 c CA -0.845 55.447 56.329 -0.062 0.000 1.632 28 c CB 0.023 42.549 42.510 0.026 0.000 2.241 28 c HN 0.979 nan 8.230 nan 0.000 0.499 29 c N 0.000 118.672 118.600 0.121 0.000 0.000 29 c HA 0.000 4.595 4.570 0.042 0.000 0.000 29 c CA 0.000 56.386 56.329 0.095 0.000 0.000 29 c CB 0.000 42.553 42.510 0.071 0.000 0.000 29 c HN 0.000 nan 8.230 nan 0.000 0.000