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_F 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 0.000 176.624 176.600 0.041 0.000 0.988 1 K CA 0.000 56.302 56.287 0.025 0.000 0.838 1 K CB 0.000 32.514 32.500 0.022 0.000 1.064 2 L N 2.707 123.953 121.223 0.038 0.000 2.506 2 L HA 0.023 4.363 4.340 0.000 0.000 0.281 2 L C 0.218 177.145 176.870 0.095 0.000 1.228 2 L CA 0.465 55.341 54.840 0.059 0.000 0.850 2 L CB -0.406 41.672 42.059 0.032 0.000 1.110 2 L HN 0.473 nan 8.230 nan 0.000 0.496 3 Y N 2.185 122.477 120.300 -0.013 0.000 2.411 3 Y HA 0.167 4.717 4.550 -0.000 0.000 0.333 3 Y C 0.375 176.263 175.900 -0.020 0.000 1.186 3 Y CA -0.553 57.537 58.100 -0.017 0.000 1.381 3 Y CB 0.464 38.913 38.460 -0.019 0.000 1.273 3 Y HN 0.646 nan 8.280 nan 0.000 0.546 4 Q N 6.060 125.473 119.800 -0.645 0.000 2.389 4 Q HA 0.191 4.531 4.340 0.000 0.000 0.244 4 Q C -1.038 174.426 176.000 -0.893 0.000 1.056 4 Q CA -0.487 54.971 55.803 -0.575 0.000 0.908 4 Q CB -0.272 28.263 28.738 -0.339 0.000 1.273 4 Q HN 0.682 nan 8.270 nan 0.000 0.471 5 N N 3.774 122.135 118.700 -0.566 0.000 2.518 5 N HA 0.261 5.001 4.740 0.000 0.000 0.283 5 N C -2.035 173.334 175.510 -0.235 0.000 1.119 5 N CA -1.573 51.246 53.050 -0.386 0.000 0.983 5 N CB 0.876 39.277 38.487 -0.143 0.000 1.139 5 N HN 0.266 nan 8.380 nan 0.000 0.465 6 P HA -0.139 nan 4.420 nan 0.000 0.215 6 P C 0.518 177.745 177.300 -0.121 0.000 1.163 6 P CA 1.911 64.937 63.100 -0.124 0.000 0.894 6 P CB -0.185 31.463 31.700 -0.086 0.000 0.791 7 T N -4.116 110.336 114.554 -0.170 0.000 2.862 7 T HA 0.454 4.805 4.350 0.000 0.000 0.276 7 T C -0.072 174.409 174.700 -0.365 0.000 0.974 7 T CA -0.526 61.413 62.100 -0.268 0.000 0.966 7 T CB 1.224 69.885 68.868 -0.345 0.000 1.072 7 T HN -0.033 nan 8.240 nan 0.000 0.538 8 T N 0.775 115.105 114.554 -0.373 0.000 2.848 8 T HA 0.564 4.914 4.350 0.000 0.000 0.285 8 T C -1.699 172.802 174.700 -0.332 0.000 0.995 8 T CA -0.701 61.220 62.100 -0.298 0.000 0.970 8 T CB 0.390 69.209 68.868 -0.082 0.000 0.976 8 T HN 0.540 nan 8.240 nan 0.000 0.441 9 Y N 3.949 124.263 120.300 0.024 0.000 2.419 9 Y HA 0.523 5.073 4.550 0.000 0.000 0.328 9 Y C 1.236 177.146 175.900 0.017 0.000 1.162 9 Y CA -1.476 56.635 58.100 0.019 0.000 1.174 9 Y CB 0.604 39.072 38.460 0.013 0.000 1.228 9 Y HN 0.456 nan 8.280 nan 0.000 0.473 10 I N 0.000 120.683 120.570 0.189 0.000 2.984 10 I HA 0.000 4.170 4.170 0.000 0.000 0.288 10 I CA 0.000 61.363 61.300 0.105 0.000 1.566 10 I CB 0.000 38.048 38.000 0.081 0.000 1.214 10 I HN 0.000 nan 8.210 nan 0.000 0.494