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 1cff_1_B DATA FIRST_RESID 1 DATA SEQUENCE LRRGQILWFR GLNRIQTQIK 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 4.337 4.340 -0.006 0.000 0.249 1 L C 0.000 176.865 176.870 -0.008 0.000 1.165 1 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 1 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 2 R N -0.628 119.866 120.500 -0.009 0.000 2.316 2 R HA 0.048 4.382 4.340 -0.011 0.000 0.201 2 R C -1.033 175.260 176.300 -0.012 0.000 0.888 2 R CA -0.119 55.974 56.100 -0.011 0.000 1.041 2 R CB 0.621 30.914 30.300 -0.012 0.000 1.115 2 R HN -0.065 8.199 8.270 -0.009 0.000 0.559 3 R N -2.964 117.532 120.500 -0.006 0.000 1.383 3 R HA -0.245 4.099 4.340 0.007 0.000 0.410 3 R C -0.454 175.844 176.300 -0.004 0.000 1.316 3 R CA 0.322 56.420 56.100 -0.003 0.000 1.123 3 R CB -0.087 30.205 30.300 -0.013 0.000 3.323 3 R HN -0.193 8.075 8.270 -0.004 0.000 0.492 4 G N 1.546 110.363 108.800 0.030 0.000 3.151 4 G HA2 -0.194 3.795 3.960 0.048 0.000 0.197 4 G HA3 -0.194 3.770 3.960 0.007 0.000 0.197 4 G C -1.383 173.636 174.900 0.199 0.000 1.682 4 G CA -0.450 44.690 45.100 0.067 0.000 1.205 4 G HN 0.118 8.435 8.290 0.045 0.000 0.510 5 Q N 2.341 122.178 119.800 0.061 0.000 2.283 5 Q HA -0.105 4.099 4.340 -0.226 0.000 0.301 5 Q C -0.188 175.755 176.000 -0.096 0.000 1.063 5 Q CA 1.100 56.843 55.803 -0.100 0.000 0.952 5 Q CB 0.321 28.980 28.738 -0.133 0.000 1.166 5 Q HN -0.019 8.267 8.270 0.027 0.000 0.381 6 I N -3.248 117.172 120.570 -0.251 0.000 5.852 6 I HA -0.364 3.772 4.170 -0.057 0.000 0.156 6 I C -1.111 175.059 176.117 0.088 0.000 1.816 6 I CA 0.786 62.043 61.300 -0.071 0.000 2.055 6 I CB -2.145 35.813 38.000 -0.070 0.000 3.396 6 I HN 0.424 8.224 8.210 -0.684 0.000 0.179 7 L N -2.020 119.326 121.223 0.205 0.000 2.488 7 L HA 0.203 4.635 4.340 0.153 0.000 0.186 7 L C 1.143 178.221 176.870 0.346 0.000 1.124 7 L CA 2.057 57.038 54.840 0.234 0.000 0.838 7 L CB 1.719 43.899 42.059 0.202 0.000 1.107 7 L HN -0.113 8.150 8.230 0.270 0.129 0.494 8 W N -2.079 119.329 121.300 0.181 0.000 3.139 8 W HA 0.037 4.758 4.660 0.102 0.000 0.260 8 W C 1.255 177.899 176.519 0.208 0.000 1.312 8 W CA 0.301 57.746 57.345 0.166 0.000 1.606 8 W CB -1.324 28.218 29.460 0.136 0.000 1.118 8 W HN -0.488 8.254 8.180 0.936 0.000 0.675 9 F N 0.707 120.534 119.950 -0.204 0.000 2.187 9 F HA -0.278 3.949 4.527 -0.501 0.000 0.295 9 F C 2.098 177.817 175.800 -0.137 0.000 1.091 9 F CA 2.973 60.791 58.000 -0.304 0.000 1.308 9 F CB -0.651 38.220 39.000 -0.216 0.000 1.030 9 F HN -0.568 8.054 8.300 0.502 -0.021 0.487 10 R N -1.369 119.227 120.500 0.159 0.000 2.115 10 R HA -0.325 4.055 4.340 0.067 0.000 0.230 10 R C 2.364 178.700 176.300 0.059 0.000 1.111 10 R CA 2.983 59.136 56.100 0.089 0.000 0.976 10 R CB -0.675 29.681 30.300 0.093 0.000 0.870 10 R HN 0.091 8.496 8.270 0.225 0.000 0.445 11 G N 0.388 109.240 108.800 0.087 0.000 2.553 11 G HA2 -0.338 3.667 3.960 0.075 0.000 0.218 11 G HA3 -0.338 3.692 3.960 0.117 0.000 0.218 11 G C 1.197 176.108 174.900 0.018 0.000 1.195 11 G CA 2.036 47.181 45.100 0.075 0.000 0.779 11 G HN -0.469 7.848 8.290 0.139 0.057 0.577 12 L N 1.191 122.390 121.223 -0.040 0.000 2.012 12 L HA -0.340 3.970 4.340 -0.050 0.000 0.210 12 L C 2.216 179.056 176.870 -0.049 0.000 1.073 12 L CA 2.424 57.219 54.840 -0.074 0.000 0.748 12 L CB -1.223 40.734 42.059 -0.170 0.000 0.891 12 L HN -0.681 7.505 8.230 -0.073 0.000 0.431 13 N N -1.522 117.154 118.700 -0.041 0.000 2.137 13 N HA -0.403 4.318 4.740 -0.031 0.000 0.190 13 N C 2.457 177.963 175.510 -0.007 0.000 1.017 13 N CA 3.057 56.095 53.050 -0.021 0.000 0.859 13 N CB -0.225 38.261 38.487 -0.002 0.000 1.002 13 N HN -0.622 7.671 8.380 -0.047 0.060 0.428 14 R N -0.747 119.755 120.500 0.004 0.000 2.080 14 R HA -0.331 4.016 4.340 0.012 0.000 0.236 14 R C 2.197 178.499 176.300 0.003 0.000 1.137 14 R CA 3.637 59.743 56.100 0.010 0.000 0.943 14 R CB -0.109 30.204 30.300 0.022 0.000 0.846 14 R HN 0.119 8.165 8.270 0.008 0.229 0.431 15 I N -1.891 118.679 120.570 -0.001 0.000 2.039 15 I HA -0.545 3.625 4.170 0.000 0.000 0.233 15 I C 2.336 178.448 176.117 -0.008 0.000 1.040 15 I CA 3.427 64.724 61.300 -0.005 0.000 1.308 15 I CB -0.422 37.572 38.000 -0.011 0.000 1.035 15 I HN -0.757 7.380 8.210 -0.002 0.072 0.392 16 Q N -1.231 118.560 119.800 -0.016 0.000 2.084 16 Q HA -0.424 3.906 4.340 -0.017 0.000 0.215 16 Q C 2.819 178.814 176.000 -0.010 0.000 1.020 16 Q CA 3.047 58.840 55.803 -0.016 0.000 0.887 16 Q CB -0.491 28.233 28.738 -0.022 0.000 0.975 16 Q HN -0.430 7.827 8.270 -0.022 0.000 0.413 17 T N -0.683 113.867 114.554 -0.006 0.000 2.624 17 T HA -0.354 3.994 4.350 -0.004 0.000 0.268 17 T C 1.184 175.883 174.700 -0.002 0.000 1.041 17 T CA 2.687 64.785 62.100 -0.003 0.000 1.159 17 T CB -0.138 68.730 68.868 0.001 0.000 0.863 17 T HN -0.436 7.800 8.240 -0.007 0.000 0.434 18 Q N -0.921 118.879 119.800 -0.001 0.000 2.831 18 Q HA 0.195 4.535 4.340 -0.000 0.000 0.366 18 Q C -0.430 175.569 176.000 -0.000 0.000 0.899 18 Q CA -1.248 54.555 55.803 0.000 0.000 0.987 18 Q CB -0.134 28.606 28.738 0.003 0.000 1.382 18 Q HN -0.230 7.971 8.270 -0.000 0.069 0.403 19 I N -0.944 119.625 120.570 -0.003 0.000 2.227 19 I HA -0.468 3.689 4.170 -0.006 0.010 0.250 19 I C -0.710 175.406 176.117 -0.002 0.000 1.087 19 I CA 3.072 64.370 61.300 -0.004 0.000 1.352 19 I CB 0.585 38.581 38.000 -0.006 0.000 1.043 19 I HN -0.516 7.691 8.210 -0.004 0.000 0.425 20 K N 0.000 120.400 120.400 -0.001 0.000 0.000 20 K HA 0.000 4.321 4.320 0.001 0.000 0.000 20 K CA 0.000 56.287 56.287 0.001 0.000 0.000 20 K CB 0.000 32.500 32.500 0.000 0.000 0.000 20 K HN 0.000 8.229 8.250 -0.001 0.021 0.000