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 1tsq_1_P DATA FIRST_RESID 2 DATA SEQUENCE RQVNFLGKIN 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.308 176.300 0.013 0.000 0.893 2 R CA 0.000 56.106 56.100 0.010 0.000 0.921 2 R CB 0.000 30.305 30.300 0.009 0.000 0.687 3 Q N 0.518 120.327 119.800 0.016 0.000 2.310 3 Q HA 0.718 5.060 4.340 0.003 0.000 0.270 3 Q C -0.898 175.119 176.000 0.028 0.000 1.025 3 Q CA -0.245 55.571 55.803 0.021 0.000 0.772 3 Q CB 1.851 30.600 28.738 0.018 0.000 1.253 3 Q HN 1.176 nan 8.270 nan 0.000 0.450 4 V N 3.484 123.421 119.914 0.039 0.000 2.266 4 V HA 0.226 4.349 4.120 0.003 0.000 0.266 4 V C -0.338 175.808 176.094 0.086 0.000 1.036 4 V CA -1.018 61.315 62.300 0.055 0.000 0.828 4 V CB 0.959 32.811 31.823 0.048 0.000 1.081 4 V HN 0.898 nan 8.190 nan 0.000 0.449 5 N N 4.155 122.899 118.700 0.074 0.000 2.819 5 N HA 0.131 4.873 4.740 0.003 0.000 0.284 5 N C -0.490 175.081 175.510 0.102 0.000 1.196 5 N CA 0.136 53.228 53.050 0.071 0.000 1.114 5 N CB 0.380 38.885 38.487 0.030 0.000 1.437 5 N HN 0.662 nan 8.380 nan 0.000 0.518 6 F N 1.837 121.787 119.950 -0.000 0.000 2.385 6 F HA 0.522 5.049 4.527 -0.000 0.000 0.336 6 F C -0.687 175.113 175.800 -0.000 0.000 1.100 6 F CA -1.016 56.984 58.000 -0.000 0.000 1.116 6 F CB 0.821 39.821 39.000 -0.000 0.000 1.166 6 F HN 0.103 nan 8.300 nan 0.000 0.511 7 L N 5.941 126.556 121.223 -1.014 0.000 2.476 7 L HA 0.669 5.011 4.340 0.003 0.000 0.269 7 L C -0.150 176.163 176.870 -0.927 0.000 0.965 7 L CA -0.173 54.205 54.840 -0.770 0.000 0.845 7 L CB 1.505 43.362 42.059 -0.337 0.000 1.259 7 L HN 0.820 nan 8.230 nan 0.000 0.403 8 G N 2.483 110.867 108.800 -0.692 0.000 2.494 8 G HA2 0.546 4.508 3.960 0.003 0.000 0.270 8 G HA3 0.546 4.508 3.960 0.003 0.000 0.270 8 G C -0.467 174.325 174.900 -0.181 0.000 1.423 8 G CA 0.034 44.924 45.100 -0.350 0.000 1.055 8 G HN 0.801 nan 8.290 nan 0.000 0.536 9 K N -1.841 118.511 120.400 -0.080 0.000 2.126 9 K HA 0.668 4.990 4.320 0.003 0.000 0.257 9 K C 0.713 177.286 176.600 -0.044 0.000 1.007 9 K CA -0.060 56.196 56.287 -0.053 0.000 0.928 9 K CB -0.243 32.244 32.500 -0.022 0.000 1.013 9 K HN 1.679 nan 8.250 nan 0.000 0.473 10 I N 0.000 120.547 120.570 -0.038 0.000 2.948 10 I HA 0.426 4.598 4.170 0.003 0.000 0.290 10 I C 0.718 176.825 176.117 -0.018 0.000 1.226 10 I CA 0.508 61.790 61.300 -0.029 0.000 1.413 10 I CB -1.070 36.915 38.000 -0.024 0.000 1.352 10 I HN 1.287 nan 8.210 nan 0.000 0.597 11 N N 0.000 118.692 118.700 -0.014 0.000 1.763 11 N HA 0.000 4.742 4.740 0.003 0.000 0.220 11 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 11 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 11 N HN 0.000 nan 8.380 nan 0.000 0.667