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 2emt_1_E DATA FIRST_RESID 404 DATA SEQUENCE KTHMYPVRN 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 404 K HA 0.000 nan 4.320 nan 0.000 0.191 404 K C 0.000 176.619 176.600 0.032 0.000 0.988 404 K CA 0.000 56.300 56.287 0.022 0.000 0.838 404 K CB 0.000 32.512 32.500 0.020 0.000 1.064 405 T N -0.610 113.968 114.554 0.041 0.000 2.693 405 T HA 0.511 4.861 4.350 0.000 0.000 0.304 405 T C -1.065 173.690 174.700 0.092 0.000 1.471 405 T CA 0.157 62.297 62.100 0.068 0.000 0.993 405 T CB 0.636 nan 68.868 nan 0.000 1.554 405 T HN 1.021 nan 8.240 nan 0.000 0.496 406 H N 2.235 121.316 119.070 0.018 0.000 3.145 406 H HA 0.208 4.764 4.556 0.000 0.000 0.288 406 H C 0.829 176.176 175.328 0.031 0.000 0.969 406 H CA 0.807 56.869 56.048 0.023 0.000 1.444 406 H CB 0.252 30.021 29.762 0.012 0.000 1.500 406 H HN 0.669 nan 8.280 nan 0.000 0.552 407 M N 4.160 123.586 119.600 -0.289 0.000 2.304 407 M HA 0.157 4.637 4.480 0.000 0.000 0.281 407 M C -0.887 175.310 176.300 -0.171 0.000 1.014 407 M CA -0.066 55.124 55.300 -0.184 0.000 1.054 407 M CB 1.130 33.711 32.600 -0.032 0.000 1.551 407 M HN 0.361 nan 8.290 nan 0.000 0.548 408 Y N 3.343 123.371 120.300 -0.453 0.000 2.265 408 Y HA 0.547 5.097 4.550 0.000 0.000 0.325 408 Y C -2.993 172.799 175.900 -0.180 0.000 1.190 408 Y CA -1.426 56.519 58.100 -0.259 0.000 1.224 408 Y CB 1.476 39.856 38.460 -0.133 0.000 1.200 408 Y HN 0.074 nan 8.280 nan 0.000 0.421 409 P HA 0.663 nan 4.420 nan 0.000 0.311 409 P C -1.845 175.392 177.300 -0.104 0.000 1.419 409 P CA -0.735 62.355 63.100 -0.016 0.000 1.121 409 P CB 3.136 34.959 31.700 0.204 0.000 1.471 410 V N 0.542 120.459 119.914 0.006 0.000 2.467 410 V HA 0.758 4.878 4.120 0.000 0.000 0.260 410 V C 0.135 176.240 176.094 0.018 0.000 0.963 410 V CA -0.309 61.992 62.300 0.000 0.000 0.856 410 V CB 0.174 32.040 31.823 0.071 0.000 1.087 410 V HN 1.115 nan 8.190 nan 0.000 0.467 411 R N 0.310 120.814 120.500 0.005 0.000 4.887 411 R HA 0.699 5.039 4.340 0.000 0.000 0.269 411 R C -0.842 175.460 176.300 0.003 0.000 0.993 411 R CA 0.324 56.429 56.100 0.009 0.000 1.421 411 R CB -0.421 29.890 30.300 0.018 0.000 1.236 411 R HN 1.071 nan 8.270 nan 0.000 0.603 412 N N 0.000 118.700 118.700 -0.001 0.000 1.763 412 N HA 0.000 4.740 4.740 0.000 0.000 0.220 412 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 412 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 412 N HN 0.000 nan 8.380 nan 0.000 0.667