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 3gjf_1_F DATA FIRST_RESID 1 DATA SEQUENCE SLLMWITQV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 1 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 2 L N 3.279 124.480 121.223 -0.037 0.000 2.464 2 L HA 0.388 4.728 4.340 0.000 0.000 0.264 2 L C 0.548 177.387 176.870 -0.053 0.000 1.199 2 L CA -0.764 54.052 54.840 -0.039 0.000 0.818 2 L CB 0.262 42.293 42.059 -0.047 0.000 1.102 2 L HN 0.705 nan 8.230 nan 0.000 0.473 3 L N 1.823 123.023 121.223 -0.040 0.000 2.525 3 L HA -0.090 4.250 4.340 0.000 0.000 0.278 3 L C 0.870 177.666 176.870 -0.124 0.000 1.218 3 L CA 1.010 55.823 54.840 -0.045 0.000 0.878 3 L CB 0.444 42.505 42.059 0.003 0.000 1.127 3 L HN 0.684 nan 8.230 nan 0.000 0.492 4 M N 3.547 122.995 119.600 -0.253 0.000 2.447 4 M HA 0.129 4.609 4.480 0.000 0.000 0.266 4 M C -0.468 175.519 176.300 -0.521 0.000 1.120 4 M CA 0.515 55.505 55.300 -0.516 0.000 1.166 4 M CB 0.303 32.370 32.600 -0.888 0.000 1.349 4 M HN 0.556 nan 8.290 nan 0.000 0.463 5 W N 2.247 123.547 121.300 -0.000 0.000 2.291 5 W HA 0.544 5.204 4.660 -0.000 0.000 0.312 5 W C -1.315 175.204 176.519 -0.000 0.000 1.061 5 W CA -0.803 56.542 57.345 -0.000 0.000 1.296 5 W CB 0.275 29.735 29.460 -0.000 0.000 1.223 5 W HN -0.075 nan 8.180 nan 0.000 0.421 6 I N 2.438 123.125 120.570 0.195 0.000 2.608 6 I HA 0.529 4.699 4.170 0.000 0.000 0.295 6 I C -0.056 176.121 176.117 0.100 0.000 1.049 6 I CA -0.908 60.459 61.300 0.112 0.000 1.063 6 I CB 2.171 40.206 38.000 0.057 0.000 1.248 6 I HN 0.105 nan 8.210 nan 0.000 0.424 7 T N 3.884 118.482 114.554 0.073 0.000 2.823 7 T HA 0.383 4.733 4.350 0.000 0.000 0.279 7 T C -0.277 174.446 174.700 0.038 0.000 0.998 7 T CA -0.696 61.437 62.100 0.055 0.000 0.994 7 T CB 1.220 70.114 68.868 0.044 0.000 0.960 7 T HN 0.495 nan 8.240 nan 0.000 0.448 8 Q N 1.421 121.241 119.800 0.033 0.000 2.421 8 Q HA 0.358 4.699 4.340 0.000 0.000 0.255 8 Q C 0.840 176.851 176.000 0.019 0.000 1.013 8 Q CA -0.626 55.191 55.803 0.023 0.000 0.895 8 Q CB 0.593 29.343 28.738 0.021 0.000 1.271 8 Q HN 0.648 nan 8.270 nan 0.000 0.460 9 V N 0.000 119.923 119.914 0.015 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.307 62.300 0.012 0.000 1.235 9 V CB 0.000 31.829 31.823 0.010 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556