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 1ao7_1_C DATA FIRST_RESID 1 DATA SEQUENCE LLFGYPVYV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.900 176.870 0.051 0.000 1.165 1 L CA 0.000 54.859 54.840 0.032 0.000 0.813 1 L CB 0.000 42.080 42.059 0.034 0.000 0.961 2 L N 3.341 124.593 121.223 0.048 0.000 2.439 2 L HA 0.383 4.723 4.340 -0.000 0.000 0.261 2 L C -0.109 176.836 176.870 0.125 0.000 1.153 2 L CA -0.363 54.523 54.840 0.077 0.000 0.808 2 L CB 0.726 42.809 42.059 0.040 0.000 1.126 2 L HN 0.615 nan 8.230 nan 0.000 0.460 3 F N 0.572 120.520 119.950 -0.004 0.000 2.506 3 F HA 0.291 4.818 4.527 -0.000 0.000 0.351 3 F C 0.988 176.773 175.800 -0.025 0.000 1.136 3 F CA -0.745 57.263 58.000 0.013 0.000 1.298 3 F CB 1.132 40.145 39.000 0.021 0.000 1.145 3 F HN 0.388 nan 8.300 nan 0.000 0.593 4 G N 3.687 112.114 108.800 -0.621 0.000 3.393 4 G HA2 0.046 4.006 3.960 -0.000 0.000 0.255 4 G HA3 0.046 4.006 3.960 -0.000 0.000 0.255 4 G C -0.660 173.460 174.900 -1.300 0.000 1.097 4 G CA 0.078 44.720 45.100 -0.763 0.000 0.780 4 G HN 0.594 nan 8.290 nan 0.000 0.540 5 Y N 1.302 120.786 120.300 -1.360 0.000 2.555 5 Y HA 0.282 4.832 4.550 0.000 0.000 0.317 5 Y C -2.026 173.622 175.900 -0.420 0.000 0.928 5 Y CA -2.073 55.563 58.100 -0.772 0.000 1.116 5 Y CB 1.040 39.208 38.460 -0.486 0.000 1.169 5 Y HN 0.059 nan 8.280 nan 0.000 0.627 6 P HA 0.195 nan 4.420 nan 0.000 0.269 6 P C -0.378 176.897 177.300 -0.042 0.000 1.209 6 P CA 0.212 63.341 63.100 0.048 0.000 0.776 6 P CB 2.331 34.031 31.700 0.000 0.000 0.876 7 V N 2.519 122.437 119.914 0.007 0.000 2.789 7 V HA 0.211 4.331 4.120 -0.000 0.000 0.311 7 V C -0.239 175.852 176.094 -0.006 0.000 1.073 7 V CA -0.819 61.437 62.300 -0.073 0.000 0.921 7 V CB 1.375 33.212 31.823 0.022 0.000 1.009 7 V HN 0.380 nan 8.190 nan 0.000 0.426 8 Y N 2.274 122.600 120.300 0.043 0.000 2.607 8 Y HA 0.296 4.846 4.550 0.000 0.000 0.348 8 Y C 0.894 176.815 175.900 0.034 0.000 1.261 8 Y CA 0.013 58.133 58.100 0.033 0.000 1.480 8 Y CB 0.168 38.642 38.460 0.024 0.000 1.358 8 Y HN 0.570 nan 8.280 nan 0.000 0.630 9 V N 0.000 120.035 119.914 0.201 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.368 62.300 0.113 0.000 1.235 9 V CB 0.000 31.869 31.823 0.077 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556