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_C 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 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 2 L N 3.451 124.656 121.223 -0.030 0.000 2.467 2 L HA 0.341 4.681 4.340 -0.001 0.000 0.270 2 L C 0.471 177.314 176.870 -0.045 0.000 1.205 2 L CA -0.735 54.085 54.840 -0.034 0.000 0.828 2 L CB 0.243 42.276 42.059 -0.043 0.000 1.101 2 L HN 0.627 nan 8.230 nan 0.000 0.479 3 L N 2.924 124.128 121.223 -0.032 0.000 2.525 3 L HA -0.075 4.265 4.340 -0.001 0.000 0.278 3 L C 0.922 177.719 176.870 -0.122 0.000 1.218 3 L CA 0.754 55.575 54.840 -0.032 0.000 0.878 3 L CB 0.821 42.888 42.059 0.014 0.000 1.127 3 L HN 0.710 nan 8.230 nan 0.000 0.492 4 M N 2.112 121.552 119.600 -0.266 0.000 2.510 4 M HA 0.204 4.684 4.480 -0.001 0.000 0.256 4 M C -0.391 175.550 176.300 -0.599 0.000 1.132 4 M CA 0.245 55.236 55.300 -0.516 0.000 1.105 4 M CB 0.043 32.212 32.600 -0.719 0.000 1.375 4 M HN 0.376 nan 8.290 nan 0.000 0.477 5 W N 3.314 124.614 121.300 -0.000 0.000 2.349 5 W HA 0.623 5.283 4.660 -0.000 0.000 0.309 5 W C -0.838 175.681 176.519 -0.000 0.000 1.083 5 W CA -0.925 56.420 57.345 -0.000 0.000 1.224 5 W CB 0.927 30.387 29.460 -0.000 0.000 1.256 5 W HN -0.046 nan 8.180 nan 0.000 0.461 6 I N 2.309 122.998 120.570 0.199 0.000 2.512 6 I HA 0.342 4.512 4.170 -0.001 0.000 0.287 6 I C -0.395 175.787 176.117 0.108 0.000 1.069 6 I CA -0.903 60.465 61.300 0.113 0.000 1.056 6 I CB 0.823 38.856 38.000 0.055 0.000 1.229 6 I HN 0.207 nan 8.210 nan 0.000 0.429 7 T N 5.374 119.979 114.554 0.086 0.000 2.837 7 T HA 0.361 4.710 4.350 -0.001 0.000 0.285 7 T C 0.290 175.016 174.700 0.044 0.000 0.984 7 T CA -0.426 61.713 62.100 0.065 0.000 1.049 7 T CB 1.341 70.239 68.868 0.050 0.000 0.947 7 T HN 0.468 nan 8.240 nan 0.000 0.472 8 Q N 1.510 121.333 119.800 0.038 0.000 2.373 8 Q HA 0.388 4.727 4.340 -0.001 0.000 0.255 8 Q C 0.761 176.774 176.000 0.021 0.000 0.980 8 Q CA -0.718 55.101 55.803 0.027 0.000 0.882 8 Q CB 0.687 29.439 28.738 0.024 0.000 1.249 8 Q HN 0.642 nan 8.270 nan 0.000 0.438 9 V N 0.000 119.924 119.914 0.017 0.000 2.409 9 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 9 V CA 0.000 62.308 62.300 0.013 0.000 1.235 9 V CB 0.000 31.830 31.823 0.012 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556