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 3lvx_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcYcRAPAcI AGERRYGTcI YQGRLWAFcc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.391 177.584 -0.321 0.000 1.274 1 A CA 0.000 51.930 52.037 -0.178 0.000 0.836 1 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 2 c N 0.977 119.240 118.600 -0.561 0.000 2.411 2 c HA 0.915 5.486 4.570 0.001 0.000 0.330 2 c C -0.738 172.777 174.090 -0.958 0.000 1.224 2 c CA -0.465 55.446 56.329 -0.696 0.000 1.770 2 c CB -0.109 41.942 42.510 -0.765 0.000 2.297 2 c HN 0.688 nan 8.230 nan 0.000 0.507 3 Y N -0.057 120.017 120.300 -0.376 0.000 2.562 3 Y HA 0.503 5.052 4.550 -0.000 0.000 0.345 3 Y C 0.144 175.959 175.900 -0.142 0.000 1.045 3 Y CA -0.771 57.224 58.100 -0.174 0.000 1.028 3 Y CB 1.070 39.478 38.460 -0.087 0.000 1.297 3 Y HN 0.743 nan 8.280 nan 0.000 0.463 4 c N 3.514 122.237 118.600 0.205 0.000 2.285 4 c HA 0.766 5.336 4.570 0.001 0.000 0.335 4 c C -0.378 173.958 174.090 0.411 0.000 1.267 4 c CA -0.445 56.057 56.329 0.289 0.000 1.762 4 c CB -1.159 41.464 42.510 0.188 0.000 2.365 4 c HN 0.871 nan 8.230 nan 0.000 0.527 5 R N 3.856 124.579 120.500 0.372 0.000 2.795 5 R HA 0.827 5.168 4.340 0.001 0.000 0.275 5 R C -1.061 175.072 176.300 -0.278 0.000 0.981 5 R CA -0.508 55.656 56.100 0.106 0.000 0.917 5 R CB 2.000 32.304 30.300 0.008 0.000 1.202 5 R HN 0.772 nan 8.270 nan 0.000 0.469 6 A N 1.340 123.674 122.820 -0.810 0.000 2.454 6 A HA 0.591 4.912 4.320 0.001 0.000 0.302 6 A C -2.050 175.242 177.584 -0.488 0.000 1.079 6 A CA -1.196 50.293 52.037 -0.913 0.000 0.731 6 A CB 1.130 19.044 19.000 -1.810 0.000 1.299 6 A HN 0.671 nan 8.150 nan 0.000 0.413 7 P HA 0.394 nan 4.420 nan 0.000 0.245 7 P C 0.106 177.302 177.300 -0.175 0.000 1.206 7 P CA 1.127 64.066 63.100 -0.269 0.000 0.781 7 P CB 0.391 31.993 31.700 -0.164 0.000 0.994 8 A N -1.146 121.584 122.820 -0.151 0.000 2.586 8 A HA 0.480 4.801 4.320 0.001 0.000 0.290 8 A C -0.772 176.770 177.584 -0.070 0.000 1.086 8 A CA -0.602 51.386 52.037 -0.082 0.000 0.665 8 A CB 0.389 19.353 19.000 -0.060 0.000 1.279 8 A HN 0.063 nan 8.150 nan 0.000 0.423 9 c N 0.522 119.101 118.600 -0.035 0.000 2.703 9 c HA 0.350 4.920 4.570 0.001 0.000 0.411 9 c C 0.840 174.909 174.090 -0.035 0.000 1.290 9 c CA 0.042 56.356 56.329 -0.026 0.000 2.054 9 c CB -1.129 41.375 42.510 -0.010 0.000 2.732 9 c HN 0.526 nan 8.230 nan 0.000 0.650 10 I N 2.730 123.281 120.570 -0.031 0.000 2.529 10 I HA 0.255 4.426 4.170 0.001 0.000 0.284 10 I C 1.048 177.153 176.117 -0.021 0.000 1.082 10 I CA 0.123 61.404 61.300 -0.032 0.000 1.406 10 I CB 0.412 38.391 38.000 -0.034 0.000 1.405 10 I HN 0.829 nan 8.210 nan 0.000 0.548 11 A N 4.760 127.566 122.820 -0.022 0.000 2.565 11 A HA 0.378 4.699 4.320 0.001 0.000 0.237 11 A C 1.269 178.846 177.584 -0.011 0.000 1.053 11 A CA 0.780 52.806 52.037 -0.017 0.000 0.755 11 A CB -0.330 18.659 19.000 -0.018 0.000 0.980 11 A HN 1.220 nan 8.150 nan 0.000 0.506 12 G N 1.603 110.399 108.800 -0.006 0.000 2.313 12 G HA2 -0.184 3.777 3.960 0.001 0.000 0.215 12 G HA3 -0.184 3.777 3.960 0.001 0.000 0.215 12 G C 0.141 175.048 174.900 0.011 0.000 1.023 12 G CA 0.348 45.449 45.100 0.001 0.000 0.626 12 G HN 0.866 nan 8.290 nan 0.000 0.503 13 E N 0.456 120.662 120.200 0.011 0.000 2.318 13 E HA 0.618 4.969 4.350 0.001 0.000 0.265 13 E C 0.292 176.903 176.600 0.019 0.000 1.069 13 E CA -0.580 55.837 56.400 0.027 0.000 0.893 13 E CB 1.149 30.863 29.700 0.023 0.000 1.076 13 E HN 0.384 nan 8.360 nan 0.000 0.414 14 R N 1.301 121.833 120.500 0.052 0.000 2.637 14 R HA 0.315 4.656 4.340 0.001 0.000 0.291 14 R C -0.710 175.543 176.300 -0.078 0.000 0.963 14 R CA -0.731 55.343 56.100 -0.044 0.000 0.901 14 R CB 1.269 31.525 30.300 -0.074 0.000 1.160 14 R HN 0.404 nan 8.270 nan 0.000 0.457 15 R N 3.026 123.411 120.500 -0.192 0.000 2.357 15 R HA 0.168 4.508 4.340 0.001 0.000 0.296 15 R C -1.286 174.822 176.300 -0.321 0.000 1.052 15 R CA -0.136 55.899 56.100 -0.108 0.000 0.988 15 R CB 0.613 30.887 30.300 -0.044 0.000 1.025 15 R HN 0.616 nan 8.270 nan 0.000 0.469 16 Y N 3.804 124.180 120.300 0.127 0.000 2.787 16 Y HA 0.295 4.846 4.550 0.001 0.000 0.352 16 Y C 0.868 176.900 175.900 0.221 0.000 1.027 16 Y CA 0.293 58.498 58.100 0.175 0.000 1.219 16 Y CB 1.522 40.119 38.460 0.228 0.000 1.110 16 Y HN 1.087 nan 8.280 nan 0.000 0.614 17 G N 1.352 110.275 108.800 0.204 0.000 2.562 17 G HA2 -0.139 3.822 3.960 0.001 0.000 0.250 17 G HA3 -0.139 3.822 3.960 0.001 0.000 0.250 17 G C -0.165 174.850 174.900 0.192 0.000 1.269 17 G CA -0.167 45.028 45.100 0.159 0.000 0.919 17 G HN 0.825 nan 8.290 nan 0.000 0.574 18 T N -2.843 111.804 114.554 0.155 0.000 2.887 18 T HA 0.691 5.041 4.350 0.001 0.000 0.292 18 T C -0.084 174.706 174.700 0.150 0.000 1.087 18 T CA 0.067 62.274 62.100 0.179 0.000 1.009 18 T CB 1.723 70.674 68.868 0.139 0.000 1.203 18 T HN 2.252 nan 8.240 nan 0.000 0.518 19 c N 0.743 119.465 118.600 0.202 0.000 2.481 19 c HA 0.740 5.311 4.570 0.001 0.000 0.324 19 c C -0.196 173.983 174.090 0.148 0.000 1.170 19 c CA -1.228 55.185 56.329 0.139 0.000 1.361 19 c CB -0.837 41.789 42.510 0.194 0.000 1.977 19 c HN 0.959 nan 8.230 nan 0.000 0.459 20 I N 3.519 124.137 120.570 0.079 0.000 2.322 20 I HA 0.261 4.432 4.170 0.001 0.000 0.292 20 I C -0.576 175.559 176.117 0.030 0.000 1.060 20 I CA 0.162 61.495 61.300 0.054 0.000 1.309 20 I CB 0.273 38.289 38.000 0.026 0.000 1.415 20 I HN 0.736 nan 8.210 nan 0.000 0.492 21 Y N 6.172 126.327 120.300 -0.242 0.000 2.338 21 Y HA 0.243 4.794 4.550 0.002 0.000 0.333 21 Y C 0.374 176.033 175.900 -0.401 0.000 0.968 21 Y CA -1.140 56.731 58.100 -0.382 0.000 1.123 21 Y CB 1.113 39.181 38.460 -0.653 0.000 1.165 21 Y HN 0.656 nan 8.280 nan 0.000 0.452 22 Q N 4.393 123.777 119.800 -0.694 0.000 2.461 22 Q HA -0.262 4.078 4.340 0.001 0.000 0.273 22 Q C 1.041 176.870 176.000 -0.284 0.000 1.163 22 Q CA 1.246 56.722 55.803 -0.546 0.000 0.929 22 Q CB -1.726 26.573 28.738 -0.733 0.000 1.334 22 Q HN 1.488 nan 8.270 nan 0.000 0.499 23 G N -0.602 108.086 108.800 -0.187 0.000 2.159 23 G HA2 -0.308 3.652 3.960 0.001 0.000 0.256 23 G HA3 -0.308 3.652 3.960 0.001 0.000 0.256 23 G C -0.109 174.769 174.900 -0.037 0.000 0.977 23 G CA 0.367 45.414 45.100 -0.088 0.000 0.652 23 G HN 0.170 nan 8.290 nan 0.000 0.531 24 R N -0.753 119.719 120.500 -0.047 0.000 2.637 24 R HA 0.628 4.969 4.340 0.001 0.000 0.291 24 R C -0.468 175.945 176.300 0.189 0.000 0.963 24 R CA -1.396 54.763 56.100 0.098 0.000 0.901 24 R CB 1.426 31.849 30.300 0.206 0.000 1.160 24 R HN 0.233 nan 8.270 nan 0.000 0.457 25 L N 3.179 124.569 121.223 0.278 0.000 2.295 25 L HA 0.303 4.644 4.340 0.001 0.000 0.288 25 L C -1.091 176.074 176.870 0.492 0.000 1.079 25 L CA 0.019 55.033 54.840 0.290 0.000 0.830 25 L CB 0.003 42.168 42.059 0.178 0.000 1.200 25 L HN 0.418 nan 8.230 nan 0.000 0.438 26 W N 3.245 124.616 121.300 0.117 0.000 2.703 26 W HA 0.774 5.434 4.660 0.000 0.000 0.359 26 W C -0.195 176.394 176.519 0.117 0.000 1.168 26 W CA -1.090 56.327 57.345 0.119 0.000 1.177 26 W CB 1.253 30.803 29.460 0.151 0.000 1.434 26 W HN 0.543 nan 8.180 nan 0.000 0.618 27 A N 1.395 124.402 122.820 0.311 0.000 2.301 27 A HA 0.591 4.911 4.320 0.001 0.000 0.312 27 A C -1.616 176.150 177.584 0.303 0.000 1.182 27 A CA -0.481 51.694 52.037 0.230 0.000 0.826 27 A CB 0.197 19.261 19.000 0.107 0.000 1.134 27 A HN 0.416 nan 8.150 nan 0.000 0.501 28 F N 2.732 122.768 119.950 0.144 0.000 2.391 28 F HA 0.511 5.039 4.527 0.002 0.000 0.359 28 F C -0.385 175.518 175.800 0.171 0.000 1.122 28 F CA -0.917 57.169 58.000 0.143 0.000 1.120 28 F CB 0.645 39.718 39.000 0.123 0.000 1.142 28 F HN 0.518 nan 8.300 nan 0.000 0.483 29 c N 5.383 123.806 118.600 -0.294 0.000 2.396 29 c HA 0.732 5.303 4.570 0.001 0.000 0.321 29 c C -0.405 173.570 174.090 -0.191 0.000 1.233 29 c CA -0.979 55.284 56.329 -0.109 0.000 1.440 29 c CB -0.209 42.290 42.510 -0.019 0.000 2.110 29 c HN 0.962 nan 8.230 nan 0.000 0.473 30 c N 0.000 118.595 118.600 -0.009 0.000 2.653 30 c HA 0.000 4.571 4.570 0.001 0.000 0.325 30 c CA 0.000 56.294 56.329 -0.059 0.000 1.963 30 c CB 0.000 42.403 42.510 -0.178 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568