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 1oc0_1_B DATA FIRST_RESID 3 DATA SEQUENCE EScKGRcTEG FNVDKKcQcD ELcSYYQScc TDYTAEc 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.606 176.600 0.011 0.000 1.382 3 E CA 0.000 56.401 56.400 0.002 0.000 0.976 3 E CB 0.000 29.701 29.700 0.003 0.000 0.812 4 S N -0.897 114.808 115.700 0.009 0.000 2.621 4 S HA 0.321 4.790 4.470 -0.001 0.000 0.302 4 S C 0.609 175.222 174.600 0.022 0.000 1.093 4 S CA -0.575 57.634 58.200 0.016 0.000 1.017 4 S CB 1.502 64.707 63.200 0.008 0.000 1.077 4 S HN 0.288 nan 8.310 nan 0.000 0.517 5 c N 2.152 120.771 118.600 0.031 0.000 2.791 5 c HA 0.387 4.957 4.570 -0.001 0.000 0.270 5 c C 0.967 175.063 174.090 0.009 0.000 1.257 5 c CA -0.352 56.000 56.329 0.038 0.000 1.699 5 c CB -1.518 41.036 42.510 0.073 0.000 1.904 5 c HN 0.835 nan 8.230 nan 0.000 0.603 6 K N 0.980 121.380 120.400 -0.000 0.000 2.440 6 K HA 0.213 4.533 4.320 -0.001 0.000 0.275 6 K C 1.218 177.813 176.600 -0.007 0.000 1.082 6 K CA 1.202 57.484 56.287 -0.009 0.000 1.135 6 K CB -0.180 32.316 32.500 -0.007 0.000 0.864 6 K HN 0.540 nan 8.250 nan 0.000 0.479 7 G N 3.854 112.647 108.800 -0.012 0.000 2.225 7 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.267 7 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.267 7 G C 0.466 175.365 174.900 -0.002 0.000 1.024 7 G CA 0.693 45.788 45.100 -0.008 0.000 0.784 7 G HN 0.792 nan 8.290 nan 0.000 0.507 8 R N -1.538 118.964 120.500 0.003 0.000 2.509 8 R HA 0.212 4.551 4.340 -0.001 0.000 0.297 8 R C 1.773 178.092 176.300 0.032 0.000 0.951 8 R CA 0.392 56.501 56.100 0.014 0.000 1.103 8 R CB -0.009 30.301 30.300 0.016 0.000 1.283 8 R HN 0.381 nan 8.270 nan 0.000 0.534 9 c N 0.237 118.849 118.600 0.021 0.000 2.511 9 c HA 0.063 4.633 4.570 -0.001 0.000 0.277 9 c C 1.537 175.655 174.090 0.047 0.000 1.451 9 c CA 0.769 57.116 56.329 0.029 0.000 1.735 9 c CB -0.592 41.895 42.510 -0.037 0.000 1.704 9 c HN 0.371 nan 8.230 nan 0.000 0.571 10 T N -0.252 114.325 114.554 0.039 0.000 3.130 10 T HA 0.021 4.370 4.350 -0.001 0.000 0.288 10 T C 1.386 176.108 174.700 0.038 0.000 0.936 10 T CA 0.046 62.167 62.100 0.035 0.000 0.897 10 T CB -0.011 68.868 68.868 0.019 0.000 1.178 10 T HN 0.796 nan 8.240 nan 0.000 0.543 11 E N 0.551 120.776 120.200 0.041 0.000 2.473 11 E HA 0.476 4.826 4.350 -0.001 0.000 0.204 11 E C 1.204 177.832 176.600 0.046 0.000 0.994 11 E CA 0.332 56.752 56.400 0.033 0.000 0.945 11 E CB 0.411 30.120 29.700 0.015 0.000 0.990 11 E HN 0.286 nan 8.360 nan 0.000 0.493 12 G N 1.408 110.250 108.800 0.071 0.000 2.632 12 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.224 12 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.224 12 G C -0.594 174.375 174.900 0.115 0.000 1.341 12 G CA -0.287 44.876 45.100 0.104 0.000 0.880 12 G HN 0.336 nan 8.290 nan 0.000 0.566 13 F N 2.010 121.960 119.950 0.000 0.000 2.484 13 F HA 0.580 5.107 4.527 -0.000 0.000 0.360 13 F C 0.437 176.227 175.800 -0.017 0.000 1.101 13 F CA -0.158 57.829 58.000 -0.021 0.000 1.251 13 F CB 0.847 39.813 39.000 -0.056 0.000 1.132 13 F HN 0.534 nan 8.300 nan 0.000 0.570 14 N N 5.954 124.149 118.700 -0.842 0.000 2.617 14 N HA 0.088 4.827 4.740 -0.001 0.000 0.263 14 N C 0.352 175.369 175.510 -0.821 0.000 1.074 14 N CA -0.249 52.451 53.050 -0.583 0.000 0.841 14 N CB 1.588 39.904 38.487 -0.285 0.000 1.221 14 N HN 0.660 nan 8.380 nan 0.000 0.529 15 V N 2.715 122.228 119.914 -0.669 0.000 2.594 15 V HA -0.144 3.976 4.120 -0.001 0.000 0.253 15 V C 1.134 177.114 176.094 -0.190 0.000 1.069 15 V CA 1.875 63.966 62.300 -0.349 0.000 1.082 15 V CB 0.001 31.863 31.823 0.066 0.000 0.680 15 V HN 0.559 nan 8.190 nan 0.000 0.469 16 D N -0.691 119.610 120.400 -0.165 0.000 2.234 16 D HA 0.001 4.640 4.640 -0.001 0.000 0.205 16 D C 0.863 177.101 176.300 -0.103 0.000 0.962 16 D CA 0.477 54.418 54.000 -0.098 0.000 0.855 16 D CB 0.033 40.791 40.800 -0.070 0.000 0.951 16 D HN 0.384 nan 8.370 nan 0.000 0.500 17 K N 1.221 121.531 120.400 -0.150 0.000 2.154 17 K HA 0.176 4.496 4.320 -0.001 0.000 0.264 17 K C 1.178 177.717 176.600 -0.102 0.000 1.008 17 K CA -0.194 56.024 56.287 -0.116 0.000 0.937 17 K CB 1.334 33.760 32.500 -0.123 0.000 1.002 17 K HN -0.096 nan 8.250 nan 0.000 0.469 18 K N 0.061 120.425 120.400 -0.060 0.000 2.217 18 K HA -0.036 4.284 4.320 -0.001 0.000 0.202 18 K C 0.783 177.365 176.600 -0.029 0.000 1.051 18 K CA 0.743 57.008 56.287 -0.037 0.000 0.952 18 K CB -0.074 32.413 32.500 -0.021 0.000 0.736 18 K HN 0.760 nan 8.250 nan 0.000 0.453 19 c N -0.819 117.760 118.600 -0.035 0.000 2.994 19 c HA 0.509 5.078 4.570 -0.001 0.000 0.305 19 c C -1.001 173.070 174.090 -0.032 0.000 1.251 19 c CA -1.450 54.868 56.329 -0.018 0.000 1.478 19 c CB 1.844 44.357 42.510 0.004 0.000 1.922 19 c HN 0.038 nan 8.230 nan 0.000 0.472 20 Q N 0.069 119.861 119.800 -0.013 0.000 2.195 20 Q HA 0.559 4.898 4.340 -0.001 0.000 0.250 20 Q C -0.097 175.930 176.000 0.046 0.000 0.988 20 Q CA -0.424 55.373 55.803 -0.011 0.000 0.911 20 Q CB 1.632 30.391 28.738 0.035 0.000 1.258 20 Q HN 0.979 nan 8.270 nan 0.000 0.475 21 c N -0.240 118.416 118.600 0.094 0.000 3.772 21 c HA 0.093 4.663 4.570 -0.001 0.000 0.293 21 c C 0.296 174.571 174.090 0.309 0.000 1.659 21 c CA -0.637 55.847 56.329 0.257 0.000 1.810 21 c CB -0.052 42.579 42.510 0.202 0.000 3.059 21 c HN 0.784 nan 8.230 nan 0.000 0.617 22 D N 1.381 121.889 120.400 0.179 0.000 2.360 22 D HA 0.012 4.651 4.640 -0.001 0.000 0.242 22 D C 0.524 176.938 176.300 0.189 0.000 1.184 22 D CA 0.060 54.174 54.000 0.190 0.000 0.930 22 D CB 1.089 41.997 40.800 0.181 0.000 1.161 22 D HN 0.342 nan 8.370 nan 0.000 0.447 23 E N -0.250 120.074 120.200 0.207 0.000 2.267 23 E HA -0.103 4.247 4.350 -0.001 0.000 0.197 23 E C 1.348 178.057 176.600 0.182 0.000 0.998 23 E CA 0.690 57.221 56.400 0.219 0.000 0.830 23 E CB -0.004 29.807 29.700 0.184 0.000 0.751 23 E HN 0.476 nan 8.360 nan 0.000 0.491 24 L N 0.266 121.609 121.223 0.200 0.000 2.728 24 L HA 0.087 4.426 4.340 -0.001 0.000 0.238 24 L C 2.266 179.319 176.870 0.305 0.000 1.143 24 L CA -0.338 54.702 54.840 0.334 0.000 0.937 24 L CB -0.037 42.250 42.059 0.380 0.000 1.225 24 L HN 0.319 nan 8.230 nan 0.000 0.507 25 c N -1.503 117.149 118.600 0.087 0.000 2.411 25 c HA -0.150 4.420 4.570 -0.001 0.000 0.279 25 c C 3.102 177.188 174.090 -0.006 0.000 1.288 25 c CA 0.699 57.066 56.329 0.063 0.000 1.764 25 c CB -1.259 41.182 42.510 -0.116 0.000 1.974 25 c HN 0.665 nan 8.230 nan 0.000 0.498 26 S N 0.442 116.033 115.700 -0.183 0.000 2.382 26 S HA -0.204 4.266 4.470 -0.001 0.000 0.228 26 S C 1.594 176.045 174.600 -0.249 0.000 1.027 26 S CA 1.454 59.501 58.200 -0.255 0.000 0.991 26 S CB -1.265 61.715 63.200 -0.367 0.000 0.823 26 S HN 0.751 nan 8.310 nan 0.000 0.469 27 Y N 0.110 120.329 120.300 -0.134 0.000 2.574 27 Y HA 0.054 4.603 4.550 -0.001 0.000 0.294 27 Y C 1.249 176.822 175.900 -0.544 0.000 1.142 27 Y CA 0.803 58.708 58.100 -0.326 0.000 1.314 27 Y CB -0.328 37.886 38.460 -0.410 0.000 0.991 27 Y HN 0.355 nan 8.280 nan 0.000 0.555 28 Y N -1.057 119.293 120.300 0.084 0.000 2.531 28 Y HA 0.144 4.694 4.550 0.000 0.000 0.249 28 Y C 0.241 176.154 175.900 0.022 0.000 1.168 28 Y CA -0.798 57.334 58.100 0.054 0.000 1.226 28 Y CB 0.131 38.628 38.460 0.060 0.000 1.177 28 Y HN -0.076 nan 8.280 nan 0.000 0.527 29 Q N 0.202 120.039 119.800 0.062 0.000 2.435 29 Q HA -0.233 4.107 4.340 -0.001 0.000 0.312 29 Q C 0.867 176.896 176.000 0.048 0.000 1.333 29 Q CA 1.065 56.883 55.803 0.024 0.000 0.883 29 Q CB -2.070 26.679 28.738 0.017 0.000 1.170 29 Q HN 0.469 nan 8.270 nan 0.000 0.443 30 S N -3.976 111.757 115.700 0.055 0.000 2.787 30 S HA 0.224 4.694 4.470 -0.001 0.000 0.255 30 S C 0.535 175.142 174.600 0.011 0.000 1.051 30 S CA -0.174 58.060 58.200 0.057 0.000 1.124 30 S CB 0.270 63.542 63.200 0.120 0.000 1.104 30 S HN 0.408 nan 8.310 nan 0.000 0.623 31 c N 3.279 121.853 118.600 -0.044 0.000 2.634 31 c HA 0.356 4.926 4.570 -0.001 0.000 0.418 31 c C 1.399 175.493 174.090 0.008 0.000 1.373 31 c CA -0.828 55.451 56.329 -0.083 0.000 1.756 31 c CB -1.646 40.741 42.510 -0.205 0.000 2.589 31 c HN 0.652 nan 8.230 nan 0.000 0.602 32 c N 3.879 122.510 118.600 0.053 0.000 2.665 32 c HA 0.070 4.640 4.570 -0.001 0.000 0.416 32 c C 2.065 176.208 174.090 0.088 0.000 1.305 32 c CA -0.017 56.351 56.329 0.066 0.000 1.903 32 c CB -0.316 42.240 42.510 0.076 0.000 2.704 32 c HN 1.007 nan 8.230 nan 0.000 0.629 33 T N 1.241 115.830 114.554 0.059 0.000 2.929 33 T HA -0.157 4.192 4.350 -0.001 0.000 0.271 33 T C 1.017 175.757 174.700 0.067 0.000 1.085 33 T CA 1.873 64.006 62.100 0.055 0.000 1.125 33 T CB -0.360 68.527 68.868 0.032 0.000 0.874 33 T HN 0.933 nan 8.240 nan 0.000 0.494 34 D N -0.167 120.274 120.400 0.069 0.000 2.358 34 D HA 0.007 4.647 4.640 -0.001 0.000 0.224 34 D C 1.301 177.640 176.300 0.065 0.000 1.123 34 D CA -0.519 53.512 54.000 0.052 0.000 0.833 34 D CB -0.667 40.148 40.800 0.024 0.000 0.946 34 D HN 0.396 nan 8.370 nan 0.000 0.505 35 Y N 1.597 121.899 120.300 0.002 0.000 2.114 35 Y HA -0.289 4.260 4.550 -0.001 0.000 0.282 35 Y C 1.925 177.828 175.900 0.004 0.000 1.165 35 Y CA 2.406 60.510 58.100 0.006 0.000 1.148 35 Y CB -0.518 37.948 38.460 0.010 0.000 0.972 35 Y HN 0.003 nan 8.280 nan 0.000 0.504 36 T N 0.637 115.224 114.554 0.055 0.000 2.684 36 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 36 T C 2.036 176.668 174.700 -0.113 0.000 1.036 36 T CA 1.788 63.872 62.100 -0.026 0.000 1.148 36 T CB -0.820 68.091 68.868 0.072 0.000 0.863 36 T HN 0.507 nan 8.240 nan 0.000 0.436 37 A N 0.925 123.705 122.820 -0.066 0.000 2.067 37 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 37 A C 2.283 179.815 177.584 -0.086 0.000 1.156 37 A CA 0.858 52.859 52.037 -0.061 0.000 0.683 37 A CB -0.138 18.845 19.000 -0.028 0.000 0.808 37 A HN 0.300 nan 8.150 nan 0.000 0.455 38 E N -0.471 119.656 120.200 -0.121 0.000 2.057 38 E HA 0.029 4.378 4.350 -0.001 0.000 0.190 38 E C 0.777 177.269 176.600 -0.181 0.000 0.969 38 E CA 0.645 56.972 56.400 -0.121 0.000 0.812 38 E CB -0.352 29.294 29.700 -0.090 0.000 0.777 38 E HN 0.585 nan 8.360 nan 0.000 0.455 39 c N 0.000 118.393 118.600 -0.345 0.000 2.653 39 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 39 c CA 0.000 56.078 56.329 -0.418 0.000 1.963 39 c CB 0.000 42.048 42.510 -0.771 0.000 2.134 39 c HN 0.000 nan 8.230 nan 0.000 0.568