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 2cco_1_A DATA FIRST_RESID 1 DATA SEQUENCE cKSXGSScSX TSYNccRScN XYTKRcY 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 4.581 4.570 0.018 0.000 0.325 1 c C 0.000 174.096 174.090 0.011 0.000 1.270 1 c CA 0.000 56.336 56.329 0.012 0.000 1.963 1 c CB 0.000 42.513 42.510 0.005 0.000 2.134 2 K N 0.000 120.407 120.400 0.010 0.000 2.295 2 K HA 0.470 4.796 4.320 0.010 0.000 0.239 2 K C -0.192 176.415 176.600 0.011 0.000 0.991 2 K CA -1.853 54.440 56.287 0.011 0.000 0.845 2 K CB 3.116 35.623 32.500 0.012 0.000 1.197 2 K HN 0.398 8.557 8.250 0.009 0.097 0.441 6 S N 2.506 118.206 115.700 -0.001 0.000 2.573 6 S HA -0.063 4.407 4.470 0.000 0.000 0.277 6 S C -1.273 173.324 174.600 -0.005 0.000 1.346 6 S CA 0.769 58.970 58.200 0.000 0.000 1.034 6 S CB 1.188 64.391 63.200 0.005 0.000 0.879 6 S HN -0.255 8.058 8.310 0.004 0.000 0.528 7 S N 1.351 117.048 115.700 -0.005 0.000 2.499 7 S HA 0.407 5.054 4.470 -0.017 -0.186 0.279 7 S C -0.188 174.409 174.600 -0.005 0.000 1.219 7 S CA -0.698 57.496 58.200 -0.010 0.000 1.062 7 S CB 0.394 63.589 63.200 -0.009 0.000 0.978 7 S HN 0.040 8.349 8.310 -0.002 0.000 0.489 8 c N 3.625 122.219 118.600 -0.011 0.000 2.967 8 c HA 0.600 5.174 4.570 0.008 0.000 0.372 8 c C -1.240 172.846 174.090 -0.007 0.000 1.455 8 c CA -3.475 52.852 56.329 -0.002 0.000 1.638 8 c CB 2.839 45.350 42.510 0.001 0.000 2.096 8 c HN 0.636 8.706 8.230 -0.021 0.148 0.466 12 S N 1.957 117.740 115.700 0.138 0.000 2.400 12 S HA -0.256 4.280 4.470 0.110 0.000 0.232 12 S C -0.328 174.417 174.600 0.242 0.000 1.025 12 S CA 2.547 60.827 58.200 0.134 0.000 0.993 12 S CB 0.458 63.701 63.200 0.071 0.000 0.808 12 S HN 0.290 8.587 8.310 0.082 0.063 0.478 13 Y N -5.382 114.921 120.300 0.004 0.000 4.272 13 Y HA -0.299 4.255 4.550 0.007 0.000 0.232 13 Y C -1.101 174.802 175.900 0.005 0.000 1.149 13 Y CA 0.916 59.019 58.100 0.005 0.000 1.961 13 Y CB -2.184 36.277 38.460 0.002 0.000 1.611 13 Y HN 0.376 8.715 8.280 0.142 0.026 0.682 14 N N -1.827 116.924 118.700 0.085 0.000 2.159 14 N HA 0.096 4.869 4.740 0.056 0.000 0.217 14 N C -1.688 173.834 175.510 0.020 0.000 1.223 14 N CA -0.076 53.005 53.050 0.052 0.000 0.896 14 N CB 1.691 40.209 38.487 0.053 0.000 1.064 14 N HN 0.030 8.413 8.380 0.075 0.042 0.518 15 c N -1.894 116.706 118.600 0.000 0.000 2.329 15 c HA 0.191 4.933 4.570 0.007 -0.168 0.329 15 c C 0.555 174.634 174.090 -0.018 0.000 1.275 15 c CA -0.933 55.395 56.329 -0.002 0.000 1.726 15 c CB 0.138 42.652 42.510 0.007 0.000 2.291 15 c HN -0.450 7.771 8.230 -0.014 0.000 0.514 16 c N 4.332 122.928 118.600 -0.007 0.000 2.430 16 c HA -0.211 4.346 4.570 -0.022 0.000 0.288 16 c C 0.848 174.924 174.090 -0.022 0.000 1.448 16 c CA 1.846 58.166 56.329 -0.014 0.000 1.784 16 c CB -1.206 41.302 42.510 -0.004 0.000 1.776 16 c HN 1.033 9.143 8.230 0.003 0.122 0.547 17 R N -3.762 116.729 120.500 -0.014 0.000 2.428 17 R HA 0.087 4.405 4.340 -0.036 0.000 0.193 17 R C -0.634 175.653 176.300 -0.023 0.000 0.852 17 R CA -0.029 56.061 56.100 -0.017 0.000 1.055 17 R CB 1.641 31.949 30.300 0.013 0.000 1.343 17 R HN 0.188 8.372 8.270 -0.002 0.085 0.655 18 S N -4.935 110.774 115.700 0.015 0.000 2.596 18 S HA -0.060 4.393 4.470 -0.028 0.000 0.274 18 S C -2.487 172.170 174.600 0.095 0.000 1.028 18 S CA -0.176 58.043 58.200 0.032 0.000 1.012 18 S CB 0.355 63.586 63.200 0.050 0.000 1.261 18 S HN -0.588 7.740 8.310 0.031 0.000 0.465 19 c N 0.626 119.287 118.600 0.102 0.000 2.407 19 c HA 0.490 5.161 4.570 0.033 -0.082 0.366 19 c C -1.432 172.679 174.090 0.035 0.000 1.213 19 c CA -2.007 54.355 56.329 0.055 0.000 2.011 19 c CB 1.761 44.278 42.510 0.012 0.000 2.306 19 c HN 0.247 8.533 8.230 0.094 0.000 0.527 23 T N -3.304 111.243 114.554 -0.012 0.000 3.336 23 T HA 0.069 4.421 4.350 0.003 0.000 0.273 23 T C 0.039 174.711 174.700 -0.047 0.000 0.932 23 T CA 0.417 62.504 62.100 -0.022 0.000 0.995 23 T CB 2.182 71.023 68.868 -0.045 0.000 1.213 23 T HN -0.076 8.114 8.240 -0.084 0.000 0.502 24 K N -2.507 117.845 120.400 -0.080 0.000 3.261 24 K HA -0.411 3.889 4.320 -0.091 -0.035 0.272 24 K C -2.132 174.436 176.600 -0.054 0.000 1.212 24 K CA 0.906 57.149 56.287 -0.074 0.000 0.808 24 K CB -2.649 29.818 32.500 -0.055 0.000 1.344 24 K HN 0.542 8.629 8.250 -0.106 0.100 0.517 25 R N -3.747 116.711 120.500 -0.069 0.000 2.832 25 R HA 0.971 5.442 4.340 -0.032 -0.150 0.271 25 R C -0.065 176.205 176.300 -0.050 0.000 0.996 25 R CA -2.312 53.758 56.100 -0.051 0.000 0.977 25 R CB 3.853 34.121 30.300 -0.055 0.000 1.168 25 R HN -0.534 7.677 8.270 -0.099 0.000 0.482 26 c N 0.151 118.742 118.600 -0.016 0.000 2.679 26 c HA -0.063 4.602 4.570 0.021 -0.082 0.417 26 c C 1.110 175.218 174.090 0.030 0.000 1.302 26 c CA 2.584 58.923 56.329 0.017 0.000 1.973 26 c CB -1.233 41.291 42.510 0.024 0.000 2.715 26 c HN 0.480 8.682 8.230 -0.010 0.023 0.628 27 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 27 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 27 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 27 Y CB 0.000 38.457 38.460 -0.004 0.000 1.050 27 Y HN 0.000 8.310 8.280 0.176 0.076 0.758