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 1qlf_1_C DATA FIRST_RESID 1 DATA SEQUENCE FAPSNYPAL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.802 175.800 0.003 0.000 0.967 1 F CA 0.000 58.001 58.000 0.002 0.000 1.383 1 F CB 0.000 39.003 39.000 0.005 0.000 1.145 2 A N 6.024 128.709 122.820 -0.225 0.000 2.287 2 A HA 0.863 5.183 4.320 0.000 0.000 0.273 2 A C -2.313 175.178 177.584 -0.155 0.000 1.091 2 A CA -0.930 51.024 52.037 -0.139 0.000 0.817 2 A CB 0.036 18.949 19.000 -0.145 0.000 1.069 2 A HN 0.472 nan 8.150 nan 0.000 0.492 3 P HA 0.495 nan 4.420 nan 0.000 0.283 3 P C -0.907 176.348 177.300 -0.075 0.000 1.278 3 P CA -0.336 62.759 63.100 -0.008 0.000 0.834 3 P CB 1.595 33.320 31.700 0.042 0.000 1.150 4 S N -0.255 115.391 115.700 -0.091 0.000 2.532 4 S HA 0.382 4.852 4.470 0.000 0.000 0.299 4 S C -0.512 173.934 174.600 -0.257 0.000 1.105 4 S CA -0.904 57.184 58.200 -0.186 0.000 1.018 4 S CB 0.312 63.368 63.200 -0.240 0.000 1.021 4 S HN 0.416 nan 8.310 nan 0.000 0.483 5 N N 2.083 120.668 118.700 -0.190 0.000 2.530 5 N HA 0.310 5.050 4.740 0.000 0.000 0.277 5 N C -0.307 175.061 175.510 -0.237 0.000 1.168 5 N CA -0.400 52.581 53.050 -0.115 0.000 0.979 5 N CB 0.600 39.069 38.487 -0.030 0.000 1.141 5 N HN 0.640 nan 8.380 nan 0.000 0.459 6 Y N 0.826 121.127 120.300 0.001 0.000 2.414 6 Y HA 0.198 4.748 4.550 0.000 0.000 0.248 6 Y C -1.083 174.817 175.900 0.001 0.000 1.054 6 Y CA 0.040 58.141 58.100 0.002 0.000 1.156 6 Y CB -1.259 37.204 38.460 0.005 0.000 1.051 6 Y HN 0.459 nan 8.280 nan 0.000 0.485 7 P HA 0.354 nan 4.420 nan 0.000 0.292 7 P C -0.918 176.419 177.300 0.062 0.000 1.287 7 P CA -0.227 62.931 63.100 0.096 0.000 0.800 7 P CB 1.576 33.323 31.700 0.079 0.000 0.945 8 A N 3.928 126.771 122.820 0.038 0.000 2.492 8 A HA 0.165 4.485 4.320 0.000 0.000 0.236 8 A C 0.919 178.518 177.584 0.023 0.000 1.078 8 A CA -0.372 51.679 52.037 0.023 0.000 0.773 8 A CB -0.290 18.718 19.000 0.013 0.000 1.023 8 A HN 0.645 nan 8.150 nan 0.000 0.504 9 L N 0.000 121.234 121.223 0.018 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.849 54.840 0.016 0.000 0.813 9 L CB 0.000 42.066 42.059 0.012 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502