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 3mls_1_P DATA FIRST_RESID 1 DATA SEQUENCE AcQAFYASSP RKSIHIGAcA 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 0.000 177.548 177.584 -0.061 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 2 c N 0.460 119.004 118.600 -0.093 0.000 2.534 2 c HA 0.649 5.219 4.570 -0.000 0.000 0.398 2 c C 1.002 174.996 174.090 -0.160 0.000 1.609 2 c CA -0.252 56.019 56.329 -0.097 0.000 1.916 2 c CB 1.209 43.662 42.510 -0.095 0.000 1.954 2 c HN 0.803 nan 8.230 nan 0.000 0.508 3 Q N 0.383 120.092 119.800 -0.152 0.000 2.318 3 Q HA 0.442 4.782 4.340 -0.000 0.000 0.371 3 Q C -0.556 175.249 176.000 -0.325 0.000 0.896 3 Q CA -0.035 55.658 55.803 -0.183 0.000 1.134 3 Q CB 0.806 29.564 28.738 0.034 0.000 1.329 3 Q HN 0.718 nan 8.270 nan 0.000 0.413 4 A N 0.670 123.128 122.820 -0.604 0.000 2.325 4 A HA 0.858 5.178 4.320 -0.000 0.000 0.333 4 A C -1.012 175.974 177.584 -0.997 0.000 1.155 4 A CA -0.257 51.364 52.037 -0.694 0.000 0.814 4 A CB 0.711 19.373 19.000 -0.564 0.000 1.206 4 A HN 0.307 nan 8.150 nan 0.000 0.482 5 F N -0.143 119.657 119.950 -0.249 0.000 2.561 5 F HA 0.519 5.046 4.527 0.000 0.000 0.313 5 F C -0.620 175.138 175.800 -0.069 0.000 1.126 5 F CA -0.099 57.771 58.000 -0.217 0.000 0.918 5 F CB 1.523 40.408 39.000 -0.192 0.000 1.199 5 F HN 0.608 nan 8.300 nan 0.000 0.444 6 Y N 0.288 120.628 120.300 0.067 0.000 4.032 6 Y HA -0.269 4.281 4.550 -0.000 0.000 0.230 6 Y C 1.399 177.299 175.900 0.000 0.000 1.202 6 Y CA 0.107 58.231 58.100 0.040 0.000 1.878 6 Y CB -1.798 36.699 38.460 0.061 0.000 1.586 6 Y HN 0.674 nan 8.280 nan 0.000 0.673 7 A N 0.039 122.879 122.820 0.034 0.000 1.940 7 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 7 A C 2.202 179.817 177.584 0.052 0.000 1.176 7 A CA 2.017 54.062 52.037 0.014 0.000 0.631 7 A CB -0.836 18.128 19.000 -0.060 0.000 0.814 7 A HN 0.913 nan 8.150 nan 0.000 0.446 8 S N -0.724 115.004 115.700 0.047 0.000 2.584 8 S HA 0.037 4.507 4.470 -0.000 0.000 0.240 8 S C 0.550 175.190 174.600 0.066 0.000 0.975 8 S CA 0.808 59.036 58.200 0.048 0.000 0.949 8 S CB -0.345 62.879 63.200 0.040 0.000 0.761 8 S HN 0.286 nan 8.310 nan 0.000 0.536 9 S N 3.172 118.927 115.700 0.092 0.000 2.399 9 S HA 0.357 4.827 4.470 -0.000 0.000 0.215 9 S C -1.964 172.685 174.600 0.082 0.000 1.456 9 S CA -1.148 57.100 58.200 0.081 0.000 1.199 9 S CB 1.732 64.985 63.200 0.088 0.000 1.063 9 S HN 0.248 nan 8.310 nan 0.000 0.476 10 P HA -0.141 nan 4.420 nan 0.000 0.225 10 P C 0.845 178.185 177.300 0.067 0.000 1.141 10 P CA 1.003 64.145 63.100 0.071 0.000 0.774 10 P CB 0.387 32.116 31.700 0.048 0.000 0.760 11 R N -0.223 120.308 120.500 0.051 0.000 2.419 11 R HA 0.181 4.521 4.340 -0.000 0.000 0.235 11 R C 1.833 178.148 176.300 0.026 0.000 0.899 11 R CA 0.508 56.629 56.100 0.035 0.000 1.048 11 R CB -0.260 30.050 30.300 0.016 0.000 1.182 11 R HN -0.025 nan 8.270 nan 0.000 0.544 12 K N 0.488 120.903 120.400 0.025 0.000 2.373 12 K HA 0.179 4.499 4.320 -0.000 0.000 0.202 12 K C -0.565 176.067 176.600 0.054 0.000 1.025 12 K CA 0.069 56.336 56.287 -0.034 0.000 1.115 12 K CB 0.421 32.843 32.500 -0.128 0.000 0.858 12 K HN 0.144 nan 8.250 nan 0.000 0.525 13 S N 0.576 116.364 115.700 0.146 0.000 2.548 13 S HA 0.347 4.817 4.470 -0.000 0.000 0.277 13 S C 0.051 174.798 174.600 0.244 0.000 1.315 13 S CA -0.633 57.697 58.200 0.216 0.000 1.050 13 S CB 0.787 64.128 63.200 0.236 0.000 0.918 13 S HN 0.188 nan 8.310 nan 0.000 0.497 14 I N 2.855 123.564 120.570 0.232 0.000 2.410 14 I HA 0.278 4.448 4.170 -0.000 0.000 0.286 14 I C -0.978 175.244 176.117 0.176 0.000 1.009 14 I CA -0.714 60.737 61.300 0.252 0.000 1.111 14 I CB 1.391 39.540 38.000 0.247 0.000 1.262 14 I HN 0.687 nan 8.210 nan 0.000 0.443 15 H N 6.071 125.237 119.070 0.160 0.000 2.597 15 H HA 0.290 4.846 4.556 -0.000 0.000 0.303 15 H C 0.537 175.949 175.328 0.139 0.000 1.057 15 H CA -0.542 55.587 56.048 0.135 0.000 1.261 15 H CB 1.573 31.377 29.762 0.070 0.000 1.397 15 H HN 0.492 nan 8.280 nan 0.000 0.461 16 I N 1.706 122.424 120.570 0.247 0.000 2.500 16 I HA 0.145 4.315 4.170 -0.000 0.000 0.252 16 I C 1.446 177.647 176.117 0.139 0.000 1.142 16 I CA 1.105 62.524 61.300 0.197 0.000 1.451 16 I CB -0.136 38.023 38.000 0.266 0.000 1.093 16 I HN 0.796 nan 8.210 nan 0.000 0.430 17 G N -1.496 107.382 108.800 0.130 0.000 2.489 17 G HA2 0.593 4.553 3.960 -0.000 0.000 0.305 17 G HA3 0.593 4.553 3.960 -0.000 0.000 0.305 17 G C -1.382 173.563 174.900 0.075 0.000 1.311 17 G CA -0.230 44.923 45.100 0.089 0.000 0.813 17 G HN 0.193 nan 8.290 nan 0.000 0.480 18 A N -0.874 121.977 122.820 0.051 0.000 2.462 18 A HA 0.480 4.800 4.320 -0.000 0.000 0.243 18 A C 0.924 178.525 177.584 0.028 0.000 1.076 18 A CA 0.385 52.445 52.037 0.038 0.000 0.773 18 A CB -0.022 18.993 19.000 0.026 0.000 1.010 18 A HN 1.734 nan 8.150 nan 0.000 0.493 19 c N 2.316 120.930 118.600 0.022 0.000 2.676 19 c HA 0.506 5.076 4.570 -0.000 0.000 0.416 19 c C 1.330 175.420 174.090 0.001 0.000 1.299 19 c CA 0.502 56.834 56.329 0.005 0.000 2.048 19 c CB -1.459 41.053 42.510 0.003 0.000 2.713 19 c HN 2.411 nan 8.230 nan 0.000 0.624 20 A N 0.000 122.815 122.820 -0.008 0.000 0.000 20 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 20 A CA 0.000 52.034 52.037 -0.006 0.000 0.000 20 A CB 0.000 18.996 19.000 -0.007 0.000 0.000 20 A HN 0.000 nan 8.150 nan 0.000 0.000