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 1nu7_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEY 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.002 174.990 0.020 0.000 1.270 1 C CA 0.000 59.028 59.018 0.016 0.000 1.963 1 C CB 0.000 27.748 27.740 0.013 0.000 2.134 2 G N 1.278 110.092 108.800 0.023 0.000 2.184 2 G HA2 -0.200 3.760 3.960 0.000 0.000 0.264 2 G HA3 -0.200 3.760 3.960 0.000 0.000 0.264 2 G C -0.245 174.676 174.900 0.035 0.000 0.975 2 G CA 0.646 45.761 45.100 0.026 0.000 0.642 2 G HN 1.370 nan 8.290 nan 0.000 0.536 3 L N 1.288 122.534 121.223 0.038 0.000 2.277 3 L HA 0.450 4.790 4.340 0.000 0.000 0.284 3 L C 0.824 177.732 176.870 0.063 0.000 1.028 3 L CA -0.852 54.017 54.840 0.049 0.000 0.835 3 L CB 1.063 43.145 42.059 0.038 0.000 1.215 3 L HN 0.099 nan 8.230 nan 0.000 0.425 4 R N 4.084 124.642 120.500 0.097 0.000 2.316 4 R HA 0.128 4.468 4.340 0.000 0.000 0.314 4 R C -1.563 174.803 176.300 0.110 0.000 1.069 4 R CA -1.562 54.619 56.100 0.135 0.000 0.959 4 R CB 0.567 31.014 30.300 0.246 0.000 0.987 4 R HN 0.323 nan 8.270 nan 0.000 0.446 5 P HA -0.197 nan 4.420 nan 0.000 0.216 5 P C 0.680 177.956 177.300 -0.040 0.000 1.154 5 P CA 1.109 64.218 63.100 0.014 0.000 0.865 5 P CB 0.245 31.951 31.700 0.010 0.000 0.789 6 L N -3.822 117.356 121.223 -0.075 0.000 2.591 6 L HA 0.167 4.507 4.340 0.000 0.000 0.228 6 L C 1.271 177.704 176.870 -0.728 0.000 1.133 6 L CA 1.034 55.666 54.840 -0.346 0.000 0.880 6 L CB -1.031 40.795 42.059 -0.389 0.000 1.033 6 L HN -0.082 nan 8.230 nan 0.000 0.450 7 F N -1.167 118.785 119.950 0.003 0.000 1.997 7 F HA 0.150 4.677 4.527 0.000 0.000 0.217 7 F C 2.122 177.924 175.800 0.004 0.000 1.228 7 F CA -0.280 57.721 58.000 0.003 0.000 1.297 7 F CB -0.445 38.557 39.000 0.003 0.000 1.821 7 F HN -0.249 nan 8.300 nan 0.000 0.270 8 E N 1.144 121.476 120.200 0.220 0.000 2.108 8 E HA -0.237 4.113 4.350 0.000 0.000 0.203 8 E C 1.633 178.271 176.600 0.063 0.000 1.022 8 E CA 1.955 58.424 56.400 0.114 0.000 0.823 8 E CB -0.361 29.395 29.700 0.093 0.000 0.744 8 E HN 0.278 nan 8.360 nan 0.000 0.456 9 K N 0.025 120.453 120.400 0.046 0.000 2.515 9 K HA -0.040 4.280 4.320 0.000 0.000 0.196 9 K C 0.917 177.514 176.600 -0.004 0.000 1.038 9 K CA 0.726 57.023 56.287 0.017 0.000 0.967 9 K CB 0.114 32.621 32.500 0.011 0.000 0.780 9 K HN 0.024 nan 8.250 nan 0.000 0.483 10 K N -0.089 120.302 120.400 -0.016 0.000 2.469 10 K HA 0.145 4.465 4.320 0.000 0.000 0.204 10 K C -0.307 176.283 176.600 -0.016 0.000 1.047 10 K CA -0.026 56.239 56.287 -0.037 0.000 1.072 10 K CB 1.057 33.502 32.500 -0.092 0.000 0.863 10 K HN -0.129 nan 8.250 nan 0.000 0.530 11 S N 1.099 116.807 115.700 0.013 0.000 3.581 11 S HA -0.168 4.302 4.470 0.000 0.000 0.354 11 S C -0.145 174.477 174.600 0.038 0.000 1.059 11 S CA 0.595 58.812 58.200 0.029 0.000 1.060 11 S CB -1.352 61.858 63.200 0.017 0.000 0.908 11 S HN 0.334 nan 8.310 nan 0.000 0.475 12 L N 0.675 121.932 121.223 0.055 0.000 2.334 12 L HA 0.533 4.873 4.340 0.000 0.000 0.276 12 L C 0.798 177.814 176.870 0.243 0.000 1.014 12 L CA -0.636 54.258 54.840 0.089 0.000 0.815 12 L CB 1.349 43.394 42.059 -0.024 0.000 1.268 12 L HN 0.219 nan 8.230 nan 0.000 0.428 13 E N 1.754 122.084 120.200 0.217 0.000 2.601 13 E HA 0.658 5.008 4.350 0.000 0.000 0.250 13 E C -1.469 175.266 176.600 0.225 0.000 1.099 13 E CA -0.664 55.851 56.400 0.192 0.000 0.968 13 E CB 1.714 31.463 29.700 0.081 0.000 1.290 13 E HN 0.417 nan 8.360 nan 0.000 0.505 14 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 14 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 14 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 14 Y CB 0.000 38.457 38.460 -0.004 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758