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 3mgt_1_L DATA FIRST_RESID 1 DATA SEQUENCE KLYQNPTTYI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.627 176.600 0.045 0.000 0.988 1 K CA 0.000 56.304 56.287 0.028 0.000 0.838 1 K CB 0.000 32.516 32.500 0.026 0.000 1.064 2 L N 2.658 123.906 121.223 0.042 0.000 2.529 2 L HA 0.009 4.349 4.340 -0.001 0.000 0.287 2 L C 0.187 177.118 176.870 0.102 0.000 1.241 2 L CA 0.461 55.339 54.840 0.062 0.000 0.857 2 L CB -0.417 41.662 42.059 0.034 0.000 1.113 2 L HN 0.474 nan 8.230 nan 0.000 0.504 3 Y N 2.342 122.636 120.300 -0.010 0.000 2.511 3 Y HA 0.123 4.673 4.550 -0.000 0.000 0.332 3 Y C 0.421 176.311 175.900 -0.017 0.000 1.177 3 Y CA -0.559 57.533 58.100 -0.013 0.000 1.422 3 Y CB 0.368 38.819 38.460 -0.015 0.000 1.271 3 Y HN 0.640 nan 8.280 nan 0.000 0.550 4 Q N 6.298 125.796 119.800 -0.504 0.000 2.472 4 Q HA 0.209 4.549 4.340 -0.001 0.000 0.227 4 Q C -1.069 174.380 176.000 -0.917 0.000 1.156 4 Q CA -0.084 55.410 55.803 -0.516 0.000 0.924 4 Q CB -0.471 28.109 28.738 -0.264 0.000 1.354 4 Q HN 0.760 nan 8.270 nan 0.000 0.525 5 N N 2.622 120.867 118.700 -0.757 0.000 2.487 5 N HA 0.320 5.060 4.740 -0.001 0.000 0.292 5 N C -1.973 173.363 175.510 -0.289 0.000 1.108 5 N CA -1.686 51.006 53.050 -0.597 0.000 0.956 5 N CB 1.281 39.590 38.487 -0.297 0.000 1.176 5 N HN 0.190 nan 8.380 nan 0.000 0.484 6 P HA -0.220 nan 4.420 nan 0.000 0.217 6 P C 0.674 177.886 177.300 -0.147 0.000 1.162 6 P CA 1.772 64.785 63.100 -0.145 0.000 0.901 6 P CB -0.136 31.498 31.700 -0.111 0.000 0.793 7 T N -4.655 109.779 114.554 -0.200 0.000 2.880 7 T HA 0.486 4.835 4.350 -0.001 0.000 0.279 7 T C 0.024 174.502 174.700 -0.371 0.000 0.990 7 T CA -0.575 61.370 62.100 -0.258 0.000 0.938 7 T CB 1.062 69.771 68.868 -0.266 0.000 1.206 7 T HN 0.018 nan 8.240 nan 0.000 0.573 8 T N 0.036 114.375 114.554 -0.359 0.000 2.881 8 T HA 0.560 4.910 4.350 -0.001 0.000 0.290 8 T C -1.739 172.776 174.700 -0.308 0.000 1.000 8 T CA -0.745 61.166 62.100 -0.315 0.000 0.978 8 T CB 0.434 69.246 68.868 -0.095 0.000 0.997 8 T HN 0.486 nan 8.240 nan 0.000 0.443 9 Y N 3.873 124.185 120.300 0.022 0.000 2.376 9 Y HA 0.512 5.062 4.550 -0.001 0.000 0.325 9 Y C 1.301 177.211 175.900 0.017 0.000 1.199 9 Y CA -1.599 56.511 58.100 0.017 0.000 1.206 9 Y CB 0.493 38.960 38.460 0.012 0.000 1.229 9 Y HN 0.474 nan 8.280 nan 0.000 0.480 10 I N 0.000 120.685 120.570 0.192 0.000 2.984 10 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 10 I CA 0.000 61.363 61.300 0.105 0.000 1.566 10 I CB 0.000 38.047 38.000 0.079 0.000 1.214 10 I HN 0.000 nan 8.210 nan 0.000 0.494