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 2nlq_1_A DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIQGTcYRG AAKccK 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 0.000 176.292 176.300 -0.014 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 1 D CB 0.000 40.834 40.800 0.057 0.000 0.688 2 H N -0.391 118.624 119.070 -0.093 0.000 2.319 2 H HA -0.214 4.342 4.556 0.001 0.000 0.297 2 H C 1.259 176.588 175.328 0.002 0.000 1.097 2 H CA 2.233 58.216 56.048 -0.108 0.000 1.285 2 H CB -0.108 29.650 29.762 -0.006 0.000 1.368 2 H HN 0.500 nan 8.280 nan 0.000 0.495 3 Y N 1.867 122.124 120.300 -0.071 0.000 2.097 3 Y HA -0.254 4.297 4.550 0.001 0.000 0.282 3 Y C 2.510 178.329 175.900 -0.135 0.000 1.152 3 Y CA 2.187 60.225 58.100 -0.103 0.000 1.136 3 Y CB -0.373 38.092 38.460 0.008 0.000 0.975 3 Y HN 0.244 nan 8.280 nan 0.000 0.498 4 N N -0.529 118.223 118.700 0.086 0.000 2.188 4 N HA -0.216 4.525 4.740 0.001 0.000 0.184 4 N C 2.091 177.530 175.510 -0.119 0.000 1.018 4 N CA 1.307 54.357 53.050 -0.000 0.000 0.858 4 N CB -1.077 37.445 38.487 0.058 0.000 0.989 4 N HN 0.489 nan 8.380 nan 0.000 0.426 5 c N 0.515 119.027 118.600 -0.146 0.000 2.442 5 c HA -0.041 4.530 4.570 0.001 0.000 0.279 5 c C 2.741 176.705 174.090 -0.210 0.000 1.237 5 c CA 0.659 56.887 56.329 -0.168 0.000 1.722 5 c CB -0.944 41.452 42.510 -0.190 0.000 2.056 5 c HN 0.204 nan 8.230 nan 0.000 0.469 6 V N 1.990 121.711 119.914 -0.322 0.000 2.295 6 V HA -0.160 3.961 4.120 0.001 0.000 0.246 6 V C 2.801 178.728 176.094 -0.278 0.000 1.049 6 V CA 2.493 64.603 62.300 -0.316 0.000 1.024 6 V CB -0.983 30.571 31.823 -0.449 0.000 0.648 6 V HN 0.830 nan 8.190 nan 0.000 0.447 7 S N 0.931 116.412 115.700 -0.364 0.000 2.399 7 S HA -0.163 4.308 4.470 0.001 0.000 0.231 7 S C 1.850 176.342 174.600 -0.179 0.000 1.022 7 S CA 1.438 59.448 58.200 -0.316 0.000 0.983 7 S CB -0.581 62.340 63.200 -0.466 0.000 0.803 7 S HN 0.713 nan 8.310 nan 0.000 0.480 8 S N 0.190 115.801 115.700 -0.149 0.000 2.634 8 S HA 0.497 4.967 4.470 0.001 0.000 0.221 8 S C 1.325 175.878 174.600 -0.079 0.000 0.952 8 S CA 0.300 58.445 58.200 -0.093 0.000 0.930 8 S CB -0.488 62.669 63.200 -0.072 0.000 0.780 8 S HN 1.514 nan 8.310 nan 0.000 0.498 9 G N -0.425 108.321 108.800 -0.091 0.000 2.141 9 G HA2 -0.069 3.891 3.960 0.001 0.000 0.231 9 G HA3 -0.069 3.891 3.960 0.001 0.000 0.231 9 G C 0.382 175.245 174.900 -0.062 0.000 0.984 9 G CA -0.233 44.826 45.100 -0.068 0.000 0.660 9 G HN 1.088 nan 8.290 nan 0.000 0.525 10 G N -0.890 107.862 108.800 -0.081 0.000 2.613 10 G HA2 0.800 4.761 3.960 0.001 0.000 0.303 10 G HA3 0.800 4.761 3.960 0.001 0.000 0.303 10 G C -0.238 174.618 174.900 -0.074 0.000 1.312 10 G CA 0.130 45.188 45.100 -0.071 0.000 1.036 10 G HN 1.130 nan 8.290 nan 0.000 0.513 11 Q N -1.990 117.776 119.800 -0.057 0.000 2.421 11 Q HA 0.538 4.879 4.340 0.001 0.000 0.280 11 Q C -1.498 174.467 176.000 -0.058 0.000 1.085 11 Q CA -0.837 54.941 55.803 -0.042 0.000 0.807 11 Q CB 1.702 30.439 28.738 -0.001 0.000 1.405 11 Q HN 0.408 nan 8.270 nan 0.000 0.419 12 c N 2.896 121.464 118.600 -0.053 0.000 2.303 12 c HA 0.623 5.194 4.570 0.001 0.000 0.341 12 c C -0.288 173.794 174.090 -0.014 0.000 1.244 12 c CA -0.365 55.882 56.329 -0.138 0.000 1.765 12 c CB -1.323 40.983 42.510 -0.341 0.000 2.379 12 c HN 0.621 nan 8.230 nan 0.000 0.530 13 L N 2.585 123.782 121.223 -0.043 0.000 2.401 13 L HA 0.352 4.692 4.340 0.001 0.000 0.266 13 L C -0.081 176.803 176.870 0.024 0.000 0.991 13 L CA -0.608 54.266 54.840 0.057 0.000 0.818 13 L CB 1.682 43.777 42.059 0.060 0.000 1.321 13 L HN 0.598 nan 8.230 nan 0.000 0.413 14 Y N -0.041 120.307 120.300 0.080 0.000 2.337 14 Y HA -0.076 4.474 4.550 0.001 0.000 0.293 14 Y C 2.120 178.044 175.900 0.041 0.000 1.123 14 Y CA 1.296 59.440 58.100 0.073 0.000 1.201 14 Y CB 0.497 39.004 38.460 0.077 0.000 1.011 14 Y HN 0.662 nan 8.280 nan 0.000 0.545 15 S N -0.992 114.813 115.700 0.176 0.000 3.200 15 S HA 0.633 5.104 4.470 0.001 0.000 0.173 15 S C 0.145 174.778 174.600 0.056 0.000 0.768 15 S CA -0.017 58.245 58.200 0.103 0.000 1.018 15 S CB -0.590 62.663 63.200 0.088 0.000 0.769 15 S HN 0.059 nan 8.310 nan 0.000 0.736 16 A N 0.880 123.724 122.820 0.041 0.000 2.310 16 A HA 0.558 4.878 4.320 0.001 0.000 0.299 16 A C -0.098 177.492 177.584 0.010 0.000 1.147 16 A CA -0.384 51.663 52.037 0.016 0.000 0.818 16 A CB -0.072 18.931 19.000 0.005 0.000 1.096 16 A HN 0.707 nan 8.150 nan 0.000 0.495 17 c N 4.273 122.870 118.600 -0.005 0.000 2.593 17 c HA 0.465 5.035 4.570 0.001 0.000 0.409 17 c C -1.393 172.683 174.090 -0.023 0.000 1.304 17 c CA -0.611 55.711 56.329 -0.011 0.000 2.007 17 c CB -0.169 42.331 42.510 -0.017 0.000 2.614 17 c HN 0.755 nan 8.230 nan 0.000 0.585 18 P HA 0.152 nan 4.420 nan 0.000 0.272 18 P C -0.014 177.240 177.300 -0.078 0.000 1.230 18 P CA -0.301 62.780 63.100 -0.032 0.000 0.788 18 P CB 0.566 32.267 31.700 0.000 0.000 0.949 19 I N 1.896 122.370 120.570 -0.160 0.000 2.919 19 I HA -0.213 3.957 4.170 0.001 0.000 0.303 19 I C 0.347 176.258 176.117 -0.344 0.000 1.221 19 I CA 0.620 61.681 61.300 -0.398 0.000 1.444 19 I CB -0.660 36.988 38.000 -0.588 0.000 1.331 19 I HN 0.473 nan 8.210 nan 0.000 0.572 20 F N 2.071 122.019 119.950 -0.002 0.000 2.884 20 F HA -0.259 4.268 4.527 0.001 0.000 0.294 20 F C 0.647 176.443 175.800 -0.007 0.000 0.723 20 F CA 0.593 58.590 58.000 -0.004 0.000 1.294 20 F CB -2.368 36.630 39.000 -0.004 0.000 1.551 20 F HN 0.666 nan 8.300 nan 0.000 0.363 21 T N -1.561 113.033 114.554 0.067 0.000 2.907 21 T HA 0.815 5.165 4.350 0.001 0.000 0.290 21 T C -0.601 174.104 174.700 0.008 0.000 1.066 21 T CA -0.519 61.606 62.100 0.042 0.000 1.012 21 T CB 3.447 72.331 68.868 0.027 0.000 1.184 21 T HN 0.401 nan 8.240 nan 0.000 0.522 22 K N 0.364 120.766 120.400 0.004 0.000 2.509 22 K HA 0.637 4.958 4.320 0.001 0.000 0.266 22 K C -1.131 175.460 176.600 -0.015 0.000 0.987 22 K CA -1.206 55.077 56.287 -0.008 0.000 0.868 22 K CB 1.505 34.004 32.500 -0.002 0.000 1.421 22 K HN 0.564 nan 8.250 nan 0.000 0.444 23 I N 2.035 122.594 120.570 -0.018 0.000 2.581 23 I HA -0.025 4.146 4.170 0.001 0.000 0.285 23 I C -0.189 175.913 176.117 -0.025 0.000 1.129 23 I CA 0.472 61.757 61.300 -0.025 0.000 1.397 23 I CB 0.215 38.201 38.000 -0.023 0.000 1.399 23 I HN 0.433 nan 8.210 nan 0.000 0.537 24 Q N 5.862 125.642 119.800 -0.033 0.000 3.244 24 Q HA 0.496 4.836 4.340 0.001 0.000 0.249 24 Q C 0.138 176.113 176.000 -0.043 0.000 0.951 24 Q CA -0.474 55.310 55.803 -0.032 0.000 0.740 24 Q CB 1.732 30.453 28.738 -0.028 0.000 1.334 24 Q HN 0.994 nan 8.270 nan 0.000 0.448 25 G N 0.890 109.665 108.800 -0.042 0.000 2.526 25 G HA2 -0.162 3.798 3.960 0.001 0.000 0.250 25 G HA3 -0.162 3.798 3.960 0.001 0.000 0.250 25 G C -0.348 174.511 174.900 -0.069 0.000 1.289 25 G CA -0.400 44.670 45.100 -0.048 0.000 0.947 25 G HN 0.576 nan 8.290 nan 0.000 0.517 26 T N -3.307 111.197 114.554 -0.083 0.000 2.812 26 T HA 0.775 5.126 4.350 0.001 0.000 0.294 26 T C -0.360 174.239 174.700 -0.168 0.000 1.159 26 T CA 0.023 62.054 62.100 -0.115 0.000 1.008 26 T CB 1.870 70.692 68.868 -0.078 0.000 1.289 26 T HN 1.862 nan 8.240 nan 0.000 0.514 27 c N 0.079 118.521 118.600 -0.262 0.000 3.090 27 c HA 0.712 5.283 4.570 0.001 0.000 0.305 27 c C -1.112 172.795 174.090 -0.305 0.000 1.292 27 c CA -0.813 55.261 56.329 -0.424 0.000 1.482 27 c CB -0.186 41.766 42.510 -0.931 0.000 1.897 27 c HN 1.125 nan 8.230 nan 0.000 0.469 28 Y N 0.960 121.241 120.300 -0.031 0.000 3.128 28 Y HA -0.206 4.344 4.550 0.001 0.000 0.187 28 Y C 0.946 176.837 175.900 -0.014 0.000 1.597 28 Y CA 0.006 58.084 58.100 -0.037 0.000 1.183 28 Y CB -0.997 37.403 38.460 -0.101 0.000 1.454 28 Y HN 0.900 nan 8.280 nan 0.000 0.460 29 R N -1.470 119.105 120.500 0.126 0.000 3.525 29 R HA -0.229 4.112 4.340 0.001 0.000 0.276 29 R C 1.123 177.456 176.300 0.056 0.000 1.116 29 R CA 1.608 57.756 56.100 0.080 0.000 0.745 29 R CB -2.142 28.210 30.300 0.086 0.000 1.185 29 R HN 1.657 nan 8.270 nan 0.000 0.454 30 G N -2.070 106.744 108.800 0.024 0.000 2.184 30 G HA2 -0.358 3.603 3.960 0.001 0.000 0.264 30 G HA3 -0.358 3.603 3.960 0.001 0.000 0.264 30 G C 0.943 175.844 174.900 0.002 0.000 0.975 30 G CA 0.835 45.934 45.100 -0.001 0.000 0.642 30 G HN 0.917 nan 8.290 nan 0.000 0.536 31 A N -0.780 122.056 122.820 0.028 0.000 2.123 31 A HA 0.754 5.074 4.320 0.001 0.000 0.214 31 A C 1.477 179.023 177.584 -0.064 0.000 1.152 31 A CA 1.928 54.007 52.037 0.070 0.000 0.728 31 A CB -0.019 19.121 19.000 0.232 0.000 0.814 31 A HN 2.074 nan 8.150 nan 0.000 0.464 32 A N -0.248 122.415 122.820 -0.261 0.000 2.386 32 A HA 0.663 4.984 4.320 0.001 0.000 0.308 32 A C -0.515 176.926 177.584 -0.239 0.000 1.128 32 A CA -0.812 50.981 52.037 -0.406 0.000 0.789 32 A CB 0.907 19.440 19.000 -0.778 0.000 1.325 32 A HN 0.261 nan 8.150 nan 0.000 0.437 33 K N -0.067 120.227 120.400 -0.177 0.000 2.110 33 K HA 0.456 4.777 4.320 0.001 0.000 0.263 33 K C -0.770 175.742 176.600 -0.147 0.000 0.975 33 K CA -0.418 55.797 56.287 -0.121 0.000 0.895 33 K CB 1.692 34.153 32.500 -0.064 0.000 1.060 33 K HN 0.578 nan 8.250 nan 0.000 0.448 34 c N 3.168 121.691 118.600 -0.127 0.000 2.303 34 c HA 0.335 4.906 4.570 0.001 0.000 0.341 34 c C 0.040 174.086 174.090 -0.073 0.000 1.244 34 c CA -0.527 55.732 56.329 -0.117 0.000 1.765 34 c CB -1.291 41.150 42.510 -0.115 0.000 2.379 34 c HN 0.778 nan 8.230 nan 0.000 0.530 35 c N 7.849 126.413 118.600 -0.059 0.000 2.281 35 c HA 0.627 5.197 4.570 0.001 0.000 0.325 35 c C 0.197 174.270 174.090 -0.027 0.000 1.282 35 c CA -0.596 55.713 56.329 -0.034 0.000 1.640 35 c CB -0.555 41.943 42.510 -0.020 0.000 2.288 35 c HN 0.913 nan 8.230 nan 0.000 0.507 36 K N 0.000 120.388 120.400 -0.019 0.000 2.780 36 K HA 0.000 4.321 4.320 0.001 0.000 0.191 36 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 36 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543