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 1kpu_1_P DATA FIRST_RESID 1 DATA SEQUENCE RGYVYQGL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.318 176.300 0.031 0.000 0.893 1 R CA 0.000 56.113 56.100 0.021 0.000 0.921 1 R CB 0.000 30.309 30.300 0.015 0.000 0.687 2 G N 1.206 110.027 108.800 0.036 0.000 2.616 2 G HA2 0.219 4.179 3.960 -0.000 0.000 0.268 2 G HA3 0.219 4.179 3.960 -0.000 0.000 0.268 2 G C -1.198 173.717 174.900 0.026 0.000 1.213 2 G CA -0.038 45.092 45.100 0.050 0.000 0.926 2 G HN 0.437 nan 8.290 nan 0.000 0.523 3 Y N -0.477 119.687 120.300 -0.227 0.000 2.335 3 Y HA 0.446 4.996 4.550 -0.000 0.000 0.323 3 Y C 0.118 175.701 175.900 -0.529 0.000 1.224 3 Y CA -0.861 56.999 58.100 -0.400 0.000 1.241 3 Y CB 1.632 39.748 38.460 -0.574 0.000 1.235 3 Y HN 0.247 nan 8.280 nan 0.000 0.492 4 V N 6.919 126.275 119.914 -0.929 0.000 2.334 4 V HA 0.128 4.248 4.120 -0.000 0.000 0.267 4 V C -0.785 174.746 176.094 -0.938 0.000 1.040 4 V CA -0.642 61.235 62.300 -0.706 0.000 0.866 4 V CB -0.855 30.694 31.823 -0.455 0.000 1.019 4 V HN 0.604 nan 8.190 nan 0.000 0.468 5 Y N 2.702 122.848 120.300 -0.256 0.000 2.397 5 Y HA 0.329 4.879 4.550 0.000 0.000 0.335 5 Y C 0.675 176.532 175.900 -0.072 0.000 1.213 5 Y CA 0.028 58.089 58.100 -0.065 0.000 1.391 5 Y CB 0.514 39.008 38.460 0.056 0.000 1.293 5 Y HN 0.531 nan 8.280 nan 0.000 0.557 6 Q N 1.527 121.423 119.800 0.160 0.000 2.243 6 Q HA 0.414 4.754 4.340 -0.000 0.000 0.252 6 Q C 0.015 176.076 176.000 0.101 0.000 0.909 6 Q CA -0.412 55.447 55.803 0.094 0.000 0.922 6 Q CB 1.312 30.117 28.738 0.112 0.000 1.215 6 Q HN 0.828 nan 8.270 nan 0.000 0.427 7 G N 3.599 112.435 108.800 0.060 0.000 2.491 7 G HA2 0.270 4.230 3.960 -0.000 0.000 0.238 7 G HA3 0.270 4.230 3.960 -0.000 0.000 0.238 7 G C -0.350 174.576 174.900 0.044 0.000 1.277 7 G CA -0.448 44.680 45.100 0.047 0.000 0.851 7 G HN 0.655 nan 8.290 nan 0.000 0.573 8 L N 0.000 121.244 121.223 0.034 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.857 54.840 0.028 0.000 0.813 8 L CB 0.000 42.070 42.059 0.019 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502