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 3e3q_1_X DATA FIRST_RESID 1 DATA SEQUENCE QLSPFPFDL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.007 176.000 0.012 0.000 1.003 1 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 2 L N 0.034 121.267 121.223 0.017 0.000 2.416 2 L HA 0.632 4.972 4.340 -0.000 0.000 0.263 2 L C 0.901 177.782 176.870 0.018 0.000 1.065 2 L CA -0.471 54.377 54.840 0.015 0.000 0.798 2 L CB 0.871 42.941 42.059 0.017 0.000 1.267 2 L HN 0.682 nan 8.230 nan 0.000 0.467 3 S N 1.501 117.207 115.700 0.011 0.000 2.572 3 S HA 0.332 4.802 4.470 -0.000 0.000 0.279 3 S C -2.024 172.596 174.600 0.035 0.000 1.341 3 S CA -0.811 57.395 58.200 0.010 0.000 1.043 3 S CB 0.153 63.347 63.200 -0.010 0.000 0.887 3 S HN 0.501 nan 8.310 nan 0.000 0.516 4 P HA 0.122 nan 4.420 nan 0.000 0.272 4 P C -0.234 177.160 177.300 0.157 0.000 1.240 4 P CA -0.520 62.647 63.100 0.111 0.000 0.791 4 P CB 0.205 31.973 31.700 0.115 0.000 0.978 5 F N 2.908 122.892 119.950 0.057 0.000 2.623 5 F HA 0.056 4.583 4.527 -0.000 0.000 0.383 5 F C -1.457 174.412 175.800 0.114 0.000 1.077 5 F CA -0.645 57.396 58.000 0.068 0.000 1.268 5 F CB -0.074 38.964 39.000 0.064 0.000 1.053 5 F HN 0.249 nan 8.300 nan 0.000 0.571 6 P HA 0.168 nan 4.420 nan 0.000 0.278 6 P C -0.468 177.001 177.300 0.283 0.000 1.258 6 P CA -0.267 62.845 63.100 0.020 0.000 0.811 6 P CB 0.727 32.349 31.700 -0.130 0.000 1.063 7 F N -0.344 119.620 119.950 0.023 0.000 2.472 7 F HA 0.049 4.576 4.527 -0.000 0.000 0.312 7 F C 1.316 177.135 175.800 0.032 0.000 1.256 7 F CA -0.617 57.420 58.000 0.062 0.000 1.275 7 F CB 0.327 39.351 39.000 0.041 0.000 1.228 7 F HN 0.160 nan 8.300 nan 0.000 0.567 8 D N 1.371 121.901 120.400 0.216 0.000 2.350 8 D HA 0.236 4.876 4.640 -0.000 0.000 0.249 8 D C 0.062 176.424 176.300 0.103 0.000 1.119 8 D CA -0.234 53.838 54.000 0.120 0.000 0.886 8 D CB 1.062 41.907 40.800 0.075 0.000 1.195 8 D HN 0.012 nan 8.370 nan 0.000 0.437 9 L N 0.000 121.260 121.223 0.062 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.867 54.840 0.045 0.000 0.813 9 L CB 0.000 42.072 42.059 0.022 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502