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 2oje_1_G DATA FIRST_RESID 306 DATA SEQUENCE PKYVKQNTLK LAT 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 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P C 0.000 177.251 177.300 -0.082 0.000 1.155 306 P CA 0.000 63.049 63.100 -0.085 0.000 0.800 306 P CB 0.000 31.638 31.700 -0.104 0.000 0.726 307 K N 1.375 121.733 120.400 -0.071 0.000 2.206 307 K HA 0.632 4.952 4.320 -0.000 0.000 0.264 307 K C -0.786 175.795 176.600 -0.032 0.000 0.967 307 K CA -0.587 55.693 56.287 -0.012 0.000 0.844 307 K CB 1.079 33.588 32.500 0.014 0.000 1.099 307 K HN 0.397 nan 8.250 nan 0.000 0.441 308 Y N 1.135 121.435 120.300 -0.000 0.000 2.377 308 Y HA 0.297 4.847 4.550 -0.000 0.000 0.330 308 Y C 1.090 176.990 175.900 -0.000 0.000 1.108 308 Y CA -0.169 57.931 58.100 -0.000 0.000 1.308 308 Y CB 1.368 39.828 38.460 -0.000 0.000 1.216 308 Y HN 0.516 nan 8.280 nan 0.000 0.518 309 V N 2.582 122.579 119.914 0.138 0.000 2.532 309 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 309 V C -0.421 175.726 176.094 0.088 0.000 1.041 309 V CA -1.323 61.028 62.300 0.085 0.000 0.926 309 V CB 1.326 33.175 31.823 0.042 0.000 0.992 309 V HN 0.765 nan 8.190 nan 0.000 0.457 310 K N 2.798 123.234 120.400 0.060 0.000 2.132 310 K HA 0.557 4.877 4.320 -0.000 0.000 0.241 310 K C -0.677 175.941 176.600 0.031 0.000 1.000 310 K CA -0.881 55.432 56.287 0.043 0.000 0.911 310 K CB 1.304 33.821 32.500 0.029 0.000 1.093 310 K HN 0.587 nan 8.250 nan 0.000 0.460 311 Q N 2.452 122.266 119.800 0.023 0.000 2.340 311 Q HA 0.114 4.454 4.340 -0.000 0.000 0.259 311 Q C -0.789 175.219 176.000 0.013 0.000 0.964 311 Q CA -0.538 55.275 55.803 0.017 0.000 0.900 311 Q CB 1.448 30.196 28.738 0.015 0.000 1.228 311 Q HN 0.770 nan 8.270 nan 0.000 0.449 312 N N 1.375 120.081 118.700 0.011 0.000 2.411 312 N HA -0.057 4.683 4.740 -0.000 0.000 0.261 312 N C -0.116 175.398 175.510 0.006 0.000 1.248 312 N CA 0.153 53.208 53.050 0.008 0.000 0.885 312 N CB 0.667 39.159 38.487 0.008 0.000 1.062 312 N HN 0.240 nan 8.380 nan 0.000 0.471 313 T N 1.626 116.183 114.554 0.005 0.000 2.898 313 T HA 0.300 4.650 4.350 -0.000 0.000 0.301 313 T C -0.186 174.515 174.700 0.003 0.000 1.049 313 T CA -0.395 61.707 62.100 0.004 0.000 1.095 313 T CB 0.215 69.085 68.868 0.002 0.000 0.976 313 T HN 0.355 nan 8.240 nan 0.000 0.539 314 L N 3.985 125.210 121.223 0.003 0.000 2.334 314 L HA 0.528 4.868 4.340 -0.000 0.000 0.273 314 L C 0.257 177.128 176.870 0.002 0.000 1.013 314 L CA -0.608 54.233 54.840 0.002 0.000 0.816 314 L CB 1.562 43.622 42.059 0.003 0.000 1.278 314 L HN 0.534 nan 8.230 nan 0.000 0.431 315 K N 2.978 123.379 120.400 0.002 0.000 2.339 315 K HA 0.295 4.615 4.320 -0.000 0.000 0.286 315 K C -0.347 176.254 176.600 0.001 0.000 1.050 315 K CA -0.324 55.963 56.287 0.001 0.000 0.956 315 K CB 0.339 32.840 32.500 0.001 0.000 0.990 315 K HN 0.540 nan 8.250 nan 0.000 0.475 316 L N 2.525 123.748 121.223 0.001 0.000 2.489 316 L HA -0.061 4.279 4.340 -0.000 0.000 0.285 316 L C 0.739 177.609 176.870 0.001 0.000 1.259 316 L CA -0.123 54.717 54.840 0.001 0.000 0.828 316 L CB 0.061 42.120 42.059 0.000 0.000 1.094 316 L HN 0.744 nan 8.230 nan 0.000 0.524 317 A N 2.182 125.002 122.820 0.001 0.000 2.583 317 A HA 0.162 4.482 4.320 -0.000 0.000 0.249 317 A C 0.999 178.583 177.584 0.001 0.000 1.035 317 A CA 0.523 52.561 52.037 0.001 0.000 0.777 317 A CB -0.733 18.267 19.000 0.001 0.000 0.942 317 A HN 0.942 nan 8.150 nan 0.000 0.516 318 T N 0.000 114.554 114.554 0.001 0.000 0.000 318 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 318 T CA 0.000 62.100 62.100 0.001 0.000 0.000 318 T CB 0.000 68.868 68.868 0.001 0.000 0.000 318 T HN 0.000 nan 8.240 nan 0.000 0.000