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 1frg_1_P DATA FIRST_RESID 2 DATA SEQUENCE DVPDYASL 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.305 176.300 0.009 0.000 2.045 2 D CA 0.000 54.004 54.000 0.007 0.000 0.868 2 D CB 0.000 40.802 40.800 0.004 0.000 0.688 3 V N 0.835 120.756 119.914 0.011 0.000 2.925 3 V HA 0.846 4.966 4.120 -0.000 0.000 0.311 3 V C -2.297 173.805 176.094 0.013 0.000 1.104 3 V CA -1.536 60.774 62.300 0.016 0.000 0.954 3 V CB 1.013 32.852 31.823 0.026 0.000 1.022 3 V HN 0.415 nan 8.190 nan 0.000 0.427 4 P HA 0.342 nan 4.420 nan 0.000 0.272 4 P C -0.967 176.333 177.300 0.000 0.000 1.240 4 P CA -0.069 63.032 63.100 0.002 0.000 0.791 4 P CB 0.325 32.028 31.700 0.005 0.000 0.978 5 D N -1.141 119.232 120.400 -0.044 0.000 2.308 5 D HA 0.065 4.705 4.640 -0.000 0.000 0.251 5 D C 0.921 177.161 176.300 -0.100 0.000 1.127 5 D CA -0.342 53.586 54.000 -0.119 0.000 0.876 5 D CB 0.336 41.014 40.800 -0.203 0.000 1.176 5 D HN 0.420 nan 8.370 nan 0.000 0.446 6 Y N 2.299 122.599 120.300 -0.000 0.000 2.298 6 Y HA -0.116 4.434 4.550 -0.000 0.000 0.287 6 Y C 1.629 177.529 175.900 -0.000 0.000 1.164 6 Y CA 0.861 58.961 58.100 -0.000 0.000 1.229 6 Y CB -0.665 37.795 38.460 -0.000 0.000 0.977 6 Y HN 0.278 nan 8.280 nan 0.000 0.538 7 A N -0.024 122.617 122.820 -0.298 0.000 2.302 7 A HA 0.161 4.481 4.320 -0.000 0.000 0.219 7 A C 1.143 178.672 177.584 -0.091 0.000 1.243 7 A CA 0.403 52.345 52.037 -0.159 0.000 0.856 7 A CB -0.527 18.299 19.000 -0.289 0.000 0.893 7 A HN 0.309 nan 8.150 nan 0.000 0.491 8 S N 1.122 116.781 115.700 -0.068 0.000 2.695 8 S HA 0.530 5.000 4.470 -0.000 0.000 0.275 8 S C 0.128 174.722 174.600 -0.011 0.000 1.203 8 S CA -0.557 57.618 58.200 -0.040 0.000 1.061 8 S CB -0.566 62.610 63.200 -0.040 0.000 1.152 8 S HN 0.361 nan 8.310 nan 0.000 0.495 9 L N 0.000 121.221 121.223 -0.004 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.845 54.840 0.008 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