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 1mcv_1_I DATA FIRST_RESID 1 DATA SEQUENCE PcTLEYMRcK QDSDcLAGcV cGPNGFcG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.107 63.100 0.011 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 c N 1.157 119.767 118.600 0.017 0.000 2.516 2 c HA 0.727 5.298 4.570 0.000 0.000 0.338 2 c C 0.201 174.306 174.090 0.025 0.000 1.132 2 c CA 0.314 56.656 56.329 0.022 0.000 1.310 2 c CB 0.315 42.840 42.510 0.025 0.000 1.898 2 c HN 0.863 nan 8.230 nan 0.000 0.452 3 T N 3.441 118.011 114.554 0.027 0.000 2.856 3 T HA 0.288 4.639 4.350 0.000 0.000 0.306 3 T C 0.526 175.251 174.700 0.042 0.000 1.062 3 T CA -0.360 61.758 62.100 0.030 0.000 1.083 3 T CB 0.500 69.386 68.868 0.029 0.000 0.984 3 T HN 0.687 nan 8.240 nan 0.000 0.542 4 L N 1.021 122.270 121.223 0.042 0.000 2.912 4 L HA 0.251 4.591 4.340 0.000 0.000 0.240 4 L C 1.181 178.095 176.870 0.073 0.000 1.262 4 L CA -0.470 54.402 54.840 0.053 0.000 1.058 4 L CB -0.421 41.660 42.059 0.035 0.000 1.383 4 L HN 0.779 nan 8.230 nan 0.000 0.512 5 E N 0.177 120.426 120.200 0.083 0.000 2.283 5 E HA 0.042 4.392 4.350 0.000 0.000 0.271 5 E C -1.492 175.215 176.600 0.178 0.000 1.031 5 E CA -0.555 55.909 56.400 0.107 0.000 0.868 5 E CB 1.716 31.462 29.700 0.075 0.000 1.094 5 E HN 0.046 nan 8.360 nan 0.000 0.401 6 Y N 3.048 123.378 120.300 0.050 0.000 2.385 6 Y HA 0.466 5.016 4.550 0.000 0.000 0.341 6 Y C -0.894 175.100 175.900 0.156 0.000 0.965 6 Y CA -0.957 57.192 58.100 0.080 0.000 1.180 6 Y CB 0.899 39.367 38.460 0.014 0.000 1.139 6 Y HN 0.621 nan 8.280 nan 0.000 0.502 7 M N 6.698 126.242 119.600 -0.093 0.000 2.433 7 M HA 0.446 4.926 4.480 0.000 0.000 0.290 7 M C -1.361 174.845 176.300 -0.157 0.000 1.173 7 M CA -0.844 54.413 55.300 -0.071 0.000 0.905 7 M CB 1.676 34.260 32.600 -0.027 0.000 1.692 7 M HN 0.644 nan 8.290 nan 0.000 0.462 8 R N 2.412 122.725 120.500 -0.311 0.000 2.641 8 R HA 0.730 5.070 4.340 0.000 0.000 0.269 8 R C -0.836 175.247 176.300 -0.363 0.000 1.074 8 R CA -0.460 55.241 56.100 -0.665 0.000 1.133 8 R CB 0.006 29.937 30.300 -0.614 0.000 1.029 8 R HN 0.968 nan 8.270 nan 0.000 0.488 9 c N -1.034 117.349 118.600 -0.361 0.000 3.288 9 c HA 0.522 5.092 4.570 0.000 0.000 0.318 9 c C 0.219 174.205 174.090 -0.173 0.000 1.356 9 c CA -0.973 55.236 56.329 -0.200 0.000 1.359 9 c CB 2.100 44.529 42.510 -0.136 0.000 1.688 9 c HN 1.037 nan 8.230 nan 0.000 0.467 10 K N 0.050 120.381 120.400 -0.113 0.000 2.435 10 K HA 0.206 4.526 4.320 0.000 0.000 0.199 10 K C 0.282 176.845 176.600 -0.061 0.000 1.153 10 K CA 0.367 56.601 56.287 -0.088 0.000 0.974 10 K CB 0.534 32.989 32.500 -0.074 0.000 0.997 10 K HN 0.870 nan 8.250 nan 0.000 0.547 11 Q N -0.395 119.373 119.800 -0.054 0.000 2.462 11 Q HA 0.226 4.566 4.340 0.000 0.000 0.285 11 Q C -0.935 175.046 176.000 -0.031 0.000 1.035 11 Q CA -0.664 55.118 55.803 -0.036 0.000 0.799 11 Q CB 1.293 30.013 28.738 -0.029 0.000 1.452 11 Q HN -0.227 nan 8.270 nan 0.000 0.404 12 D N 1.179 121.567 120.400 -0.020 0.000 2.190 12 D HA -0.165 4.475 4.640 0.000 0.000 0.200 12 D C 1.744 178.036 176.300 -0.014 0.000 0.992 12 D CA 2.213 56.205 54.000 -0.013 0.000 0.854 12 D CB -0.015 40.781 40.800 -0.007 0.000 0.936 12 D HN 0.675 nan 8.370 nan 0.000 0.462 13 S N 0.258 115.949 115.700 -0.015 0.000 2.507 13 S HA -0.107 4.363 4.470 0.000 0.000 0.235 13 S C 1.272 175.862 174.600 -0.018 0.000 0.988 13 S CA 0.608 58.800 58.200 -0.014 0.000 0.944 13 S CB 0.083 63.275 63.200 -0.013 0.000 0.762 13 S HN 0.045 nan 8.310 nan 0.000 0.526 14 D N 0.841 121.226 120.400 -0.026 0.000 2.317 14 D HA 0.139 4.779 4.640 0.000 0.000 0.211 14 D C 0.289 176.572 176.300 -0.028 0.000 0.966 14 D CA 0.210 54.190 54.000 -0.033 0.000 0.876 14 D CB -0.130 40.639 40.800 -0.051 0.000 0.927 14 D HN 0.409 nan 8.370 nan 0.000 0.519 15 c N 1.159 119.747 118.600 -0.020 0.000 2.364 15 c HA 0.435 5.005 4.570 0.000 0.000 0.356 15 c C 0.845 174.934 174.090 -0.002 0.000 1.201 15 c CA -1.064 55.259 56.329 -0.010 0.000 2.227 15 c CB 0.790 43.298 42.510 -0.003 0.000 2.387 15 c HN 0.130 nan 8.230 nan 0.000 0.546 16 L N 2.632 123.858 121.223 0.004 0.000 2.453 16 L HA 0.490 4.830 4.340 0.000 0.000 0.261 16 L C 1.195 178.071 176.870 0.009 0.000 1.179 16 L CA 0.275 55.119 54.840 0.007 0.000 0.813 16 L CB -0.168 41.897 42.059 0.011 0.000 1.110 16 L HN 1.053 nan 8.230 nan 0.000 0.466 17 A N 2.158 124.983 122.820 0.008 0.000 5.395 17 A HA -0.287 4.034 4.320 0.000 0.000 0.332 17 A C 1.349 178.938 177.584 0.008 0.000 1.754 17 A CA 1.347 53.389 52.037 0.009 0.000 0.716 17 A CB -1.983 17.023 19.000 0.011 0.000 1.411 17 A HN 1.067 nan 8.150 nan 0.000 0.398 18 G N -1.551 107.255 108.800 0.010 0.000 3.141 18 G HA2 0.345 4.305 3.960 0.000 0.000 0.218 18 G HA3 0.345 4.305 3.960 0.000 0.000 0.218 18 G C 0.531 175.439 174.900 0.013 0.000 1.170 18 G CA 0.854 45.960 45.100 0.010 0.000 0.769 18 G HN 1.081 nan 8.290 nan 0.000 0.546 19 c N 0.666 119.276 118.600 0.016 0.000 2.689 19 c HA 0.479 5.050 4.570 0.000 0.000 0.409 19 c C 0.907 175.006 174.090 0.016 0.000 1.293 19 c CA -0.878 55.464 56.329 0.021 0.000 2.136 19 c CB 0.344 42.870 42.510 0.027 0.000 2.719 19 c HN 0.382 nan 8.230 nan 0.000 0.644 20 V N 0.609 120.535 119.914 0.020 0.000 2.960 20 V HA 0.611 4.731 4.120 0.000 0.000 0.315 20 V C -0.186 175.918 176.094 0.016 0.000 1.087 20 V CA -0.893 61.416 62.300 0.014 0.000 0.982 20 V CB 1.161 32.992 31.823 0.015 0.000 1.039 20 V HN 0.993 nan 8.190 nan 0.000 0.437 21 c N 3.603 122.205 118.600 0.004 0.000 2.442 21 c HA 0.727 5.297 4.570 0.000 0.000 0.362 21 c C 1.228 175.325 174.090 0.012 0.000 1.242 21 c CA 0.396 56.722 56.329 -0.004 0.000 1.741 21 c CB -1.193 41.299 42.510 -0.031 0.000 2.378 21 c HN 1.361 nan 8.230 nan 0.000 0.549 22 G N 6.911 115.734 108.800 0.039 0.000 2.606 22 G HA2 0.332 4.292 3.960 0.000 0.000 0.252 22 G HA3 0.332 4.292 3.960 0.000 0.000 0.252 22 G C -0.921 174.004 174.900 0.042 0.000 1.206 22 G CA -0.578 44.555 45.100 0.054 0.000 0.861 22 G HN 0.650 nan 8.290 nan 0.000 0.561 23 P HA -0.106 nan 4.420 nan 0.000 0.228 23 P C 0.905 178.233 177.300 0.046 0.000 1.151 23 P CA 0.810 63.929 63.100 0.032 0.000 0.770 23 P CB 0.156 31.875 31.700 0.030 0.000 0.786 24 N N -0.471 118.284 118.700 0.091 0.000 2.398 24 N HA 0.027 4.767 4.740 0.000 0.000 0.188 24 N C 1.327 176.923 175.510 0.142 0.000 1.122 24 N CA 0.824 53.964 53.050 0.150 0.000 0.866 24 N CB -0.974 37.645 38.487 0.221 0.000 0.970 24 N HN 0.194 nan 8.380 nan 0.000 0.462 25 G N -0.727 108.077 108.800 0.006 0.000 2.132 25 G HA2 -0.225 3.735 3.960 0.000 0.000 0.234 25 G HA3 -0.225 3.735 3.960 0.000 0.000 0.234 25 G C -0.548 174.037 174.900 -0.525 0.000 0.989 25 G CA -0.023 44.936 45.100 -0.234 0.000 0.676 25 G HN 0.330 nan 8.290 nan 0.000 0.522 26 F N -0.339 119.562 119.950 -0.082 0.000 2.577 26 F HA 0.626 5.153 4.527 0.000 0.000 0.318 26 F C 1.088 176.836 175.800 -0.085 0.000 1.065 26 F CA -1.041 56.864 58.000 -0.159 0.000 0.929 26 F CB 1.369 40.219 39.000 -0.250 0.000 1.237 26 F HN 0.140 nan 8.300 nan 0.000 0.468 27 c N 1.569 120.217 118.600 0.079 0.000 2.657 27 c HA 0.774 5.344 4.570 0.000 0.000 0.404 27 c C 0.805 174.961 174.090 0.109 0.000 1.291 27 c CA -0.011 56.355 56.329 0.063 0.000 2.218 27 c CB -0.243 42.286 42.510 0.032 0.000 2.687 27 c HN 1.012 nan 8.230 nan 0.000 0.634 28 G N 0.000 108.848 108.800 0.081 0.000 5.446 28 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 28 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 28 G CA 0.000 45.150 45.100 0.083 0.000 0.502 28 G HN 0.000 nan 8.290 nan 0.000 0.925