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 1zmp_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATcYcRTGRc ATRESLSGVc EISGRLYRLc cR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.048 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N 1.074 115.595 114.554 -0.054 0.000 2.791 2 T HA 0.570 4.920 4.350 0.001 0.000 0.288 2 T C -0.615 173.976 174.700 -0.180 0.000 0.999 2 T CA -0.109 61.918 62.100 -0.121 0.000 0.952 2 T CB 0.236 69.065 68.868 -0.064 0.000 0.938 2 T HN 0.838 nan 8.240 nan 0.000 0.444 3 c N 3.424 121.839 118.600 -0.308 0.000 2.493 3 c HA 0.782 5.352 4.570 0.001 0.000 0.326 3 c C -0.915 172.861 174.090 -0.525 0.000 1.200 3 c CA -1.110 55.065 56.329 -0.257 0.000 1.739 3 c CB 0.244 42.683 42.510 -0.119 0.000 2.300 3 c HN 0.870 nan 8.230 nan 0.000 0.500 4 Y N -0.555 119.746 120.300 0.002 0.000 2.512 4 Y HA 0.444 4.994 4.550 -0.001 0.000 0.348 4 Y C -0.005 175.898 175.900 0.005 0.000 0.990 4 Y CA -0.729 57.368 58.100 -0.004 0.000 1.033 4 Y CB 1.127 39.583 38.460 -0.007 0.000 1.259 4 Y HN 0.586 nan 8.280 nan 0.000 0.461 5 c N 3.886 122.574 118.600 0.147 0.000 2.281 5 c HA 0.479 5.049 4.570 0.001 0.000 0.336 5 c C 0.232 174.373 174.090 0.084 0.000 1.217 5 c CA -0.814 55.577 56.329 0.104 0.000 1.730 5 c CB -1.354 41.177 42.510 0.035 0.000 2.338 5 c HN 0.667 nan 8.230 nan 0.000 0.521 6 R N 1.672 122.257 120.500 0.141 0.000 2.532 6 R HA 0.383 4.723 4.340 0.001 0.000 0.295 6 R C 1.287 177.718 176.300 0.220 0.000 0.968 6 R CA -0.173 55.997 56.100 0.116 0.000 0.916 6 R CB 1.505 31.860 30.300 0.093 0.000 1.124 6 R HN 0.824 nan 8.270 nan 0.000 0.463 7 T N -1.697 112.967 114.554 0.183 0.000 3.043 7 T HA 0.056 4.406 4.350 0.001 0.000 0.263 7 T C 1.042 175.823 174.700 0.134 0.000 1.094 7 T CA 0.498 62.752 62.100 0.256 0.000 1.127 7 T CB 0.260 69.242 68.868 0.191 0.000 0.905 7 T HN 0.599 nan 8.240 nan 0.000 0.490 8 G N 0.499 109.350 108.800 0.083 0.000 2.795 8 G HA2 0.636 4.596 3.960 0.001 0.000 0.267 8 G HA3 0.636 4.596 3.960 0.001 0.000 0.267 8 G C -0.660 174.267 174.900 0.046 0.000 1.362 8 G CA -1.388 43.741 45.100 0.049 0.000 1.048 8 G HN 0.354 nan 8.290 nan 0.000 0.547 9 R N -1.563 118.955 120.500 0.029 0.000 2.615 9 R HA 0.300 4.640 4.340 0.001 0.000 0.270 9 R C -0.223 176.094 176.300 0.027 0.000 1.081 9 R CA -0.436 55.680 56.100 0.027 0.000 1.154 9 R CB 0.535 30.845 30.300 0.017 0.000 1.063 9 R HN 0.404 nan 8.270 nan 0.000 0.519 10 c N 1.734 120.353 118.600 0.032 0.000 2.689 10 c HA 0.249 4.819 4.570 0.001 0.000 0.409 10 c C 1.265 175.368 174.090 0.022 0.000 1.293 10 c CA -0.633 55.717 56.329 0.035 0.000 2.136 10 c CB 0.012 42.547 42.510 0.042 0.000 2.719 10 c HN 0.810 nan 8.230 nan 0.000 0.644 11 A N 2.177 125.009 122.820 0.019 0.000 2.492 11 A HA 0.315 4.635 4.320 0.001 0.000 0.236 11 A C 1.506 179.100 177.584 0.016 0.000 1.078 11 A CA 0.601 52.644 52.037 0.011 0.000 0.773 11 A CB 0.044 19.048 19.000 0.007 0.000 1.023 11 A HN 1.095 nan 8.150 nan 0.000 0.504 12 T N -0.973 113.587 114.554 0.011 0.000 2.962 12 T HA -0.083 4.267 4.350 0.001 0.000 0.270 12 T C 1.415 176.124 174.700 0.014 0.000 1.088 12 T CA 1.377 63.484 62.100 0.011 0.000 1.127 12 T CB -0.207 68.665 68.868 0.008 0.000 0.883 12 T HN 0.669 nan 8.240 nan 0.000 0.493 13 R N 0.851 121.361 120.500 0.017 0.000 2.299 13 R HA 0.243 4.584 4.340 0.001 0.000 0.197 13 R C 0.676 176.992 176.300 0.027 0.000 0.971 13 R CA 0.271 56.383 56.100 0.020 0.000 1.030 13 R CB 0.187 30.499 30.300 0.020 0.000 0.932 13 R HN 0.606 nan 8.270 nan 0.000 0.477 14 E N 0.035 120.254 120.200 0.033 0.000 2.280 14 E HA 0.242 4.593 4.350 0.001 0.000 0.261 14 E C -0.611 176.009 176.600 0.033 0.000 1.088 14 E CA -0.301 56.124 56.400 0.042 0.000 0.915 14 E CB 1.568 31.303 29.700 0.059 0.000 1.141 14 E HN -0.129 nan 8.360 nan 0.000 0.433 15 S N 0.866 116.586 115.700 0.034 0.000 2.526 15 S HA 0.276 4.746 4.470 0.001 0.000 0.293 15 S C -1.058 173.561 174.600 0.031 0.000 1.092 15 S CA -0.750 57.466 58.200 0.027 0.000 0.980 15 S CB 1.045 64.257 63.200 0.021 0.000 1.048 15 S HN 0.327 nan 8.310 nan 0.000 0.483 16 L N 3.404 124.644 121.223 0.028 0.000 2.433 16 L HA 0.341 4.681 4.340 0.001 0.000 0.284 16 L C 0.678 177.562 176.870 0.024 0.000 1.120 16 L CA 0.846 55.704 54.840 0.030 0.000 0.879 16 L CB -0.105 41.969 42.059 0.025 0.000 1.232 16 L HN 0.668 nan 8.230 nan 0.000 0.454 17 S N 2.639 118.355 115.700 0.026 0.000 2.524 17 S HA 0.616 5.086 4.470 0.001 0.000 0.215 17 S C 0.596 175.206 174.600 0.017 0.000 0.986 17 S CA 0.212 58.423 58.200 0.018 0.000 0.911 17 S CB 0.308 63.517 63.200 0.015 0.000 0.805 17 S HN 0.954 nan 8.310 nan 0.000 0.501 18 G N 0.783 109.597 108.800 0.023 0.000 2.335 18 G HA2 0.429 4.390 3.960 0.001 0.000 0.291 18 G HA3 0.429 4.390 3.960 0.001 0.000 0.291 18 G C -1.677 173.242 174.900 0.031 0.000 1.261 18 G CA -0.045 45.068 45.100 0.022 0.000 0.871 18 G HN 0.627 nan 8.290 nan 0.000 0.491 19 V N -3.301 116.633 119.914 0.032 0.000 3.078 19 V HA 0.822 4.942 4.120 0.001 0.000 0.311 19 V C -0.354 175.775 176.094 0.058 0.000 1.138 19 V CA -1.122 61.204 62.300 0.044 0.000 1.007 19 V CB 1.275 33.110 31.823 0.020 0.000 1.045 19 V HN 1.268 nan 8.190 nan 0.000 0.432 20 c N 1.881 120.540 118.600 0.099 0.000 2.417 20 c HA 0.677 5.247 4.570 0.001 0.000 0.324 20 c C -0.013 174.163 174.090 0.143 0.000 1.240 20 c CA -0.382 56.023 56.329 0.126 0.000 1.632 20 c CB 0.533 43.153 42.510 0.182 0.000 2.241 20 c HN 0.987 nan 8.230 nan 0.000 0.499 21 E N 2.236 122.499 120.200 0.105 0.000 2.109 21 E HA 0.565 4.915 4.350 0.001 0.000 0.278 21 E C -0.968 175.714 176.600 0.137 0.000 0.954 21 E CA 0.077 56.533 56.400 0.093 0.000 0.779 21 E CB 0.925 30.652 29.700 0.045 0.000 1.093 21 E HN 0.554 nan 8.360 nan 0.000 0.401 22 I N 1.991 122.696 120.570 0.225 0.000 2.468 22 I HA 0.113 4.283 4.170 0.001 0.000 0.285 22 I C -0.091 176.139 176.117 0.187 0.000 1.039 22 I CA -0.656 60.766 61.300 0.203 0.000 1.074 22 I CB 1.854 39.973 38.000 0.198 0.000 1.228 22 I HN 0.444 nan 8.210 nan 0.000 0.436 23 S N 4.512 120.273 115.700 0.102 0.000 3.559 23 S HA -0.207 4.263 4.470 0.001 0.000 0.369 23 S C 1.182 175.826 174.600 0.072 0.000 0.987 23 S CA 1.003 59.249 58.200 0.078 0.000 1.187 23 S CB -1.038 62.208 63.200 0.077 0.000 0.914 23 S HN 1.387 nan 8.310 nan 0.000 0.480 24 G N -0.525 108.308 108.800 0.054 0.000 2.176 24 G HA2 -0.293 3.667 3.960 0.001 0.000 0.253 24 G HA3 -0.293 3.667 3.960 0.001 0.000 0.253 24 G C -0.094 174.805 174.900 -0.002 0.000 0.979 24 G CA 0.528 45.642 45.100 0.024 0.000 0.641 24 G HN 0.763 nan 8.290 nan 0.000 0.530 25 R N -1.304 119.196 120.500 -0.000 0.000 2.837 25 R HA 0.781 5.122 4.340 0.001 0.000 0.271 25 R C -0.944 175.167 176.300 -0.315 0.000 0.993 25 R CA -1.023 54.987 56.100 -0.150 0.000 0.931 25 R CB 1.331 31.536 30.300 -0.158 0.000 1.206 25 R HN 0.050 nan 8.270 nan 0.000 0.474 26 L N 1.876 122.798 121.223 -0.501 0.000 2.325 26 L HA 0.507 4.847 4.340 0.001 0.000 0.278 26 L C -1.151 175.200 176.870 -0.863 0.000 1.023 26 L CA -0.531 54.037 54.840 -0.453 0.000 0.811 26 L CB 1.024 42.949 42.059 -0.224 0.000 1.249 26 L HN 0.527 nan 8.230 nan 0.000 0.431 27 Y N 1.712 122.020 120.300 0.013 0.000 2.545 27 Y HA 0.558 5.109 4.550 0.002 0.000 0.348 27 Y C 0.171 176.083 175.900 0.020 0.000 1.002 27 Y CA -1.040 57.071 58.100 0.018 0.000 1.039 27 Y CB 1.679 40.153 38.460 0.023 0.000 1.271 27 Y HN 0.367 nan 8.280 nan 0.000 0.467 28 R N 1.559 122.158 120.500 0.165 0.000 2.438 28 R HA 0.295 4.635 4.340 0.001 0.000 0.287 28 R C -1.118 175.254 176.300 0.119 0.000 1.077 28 R CA -0.682 55.482 56.100 0.106 0.000 1.034 28 R CB 0.634 30.984 30.300 0.084 0.000 0.993 28 R HN 0.444 nan 8.270 nan 0.000 0.459 29 L N 4.244 125.519 121.223 0.086 0.000 2.268 29 L HA 0.239 4.580 4.340 0.001 0.000 0.289 29 L C -1.061 175.849 176.870 0.066 0.000 1.064 29 L CA -0.062 54.822 54.840 0.073 0.000 0.824 29 L CB 0.591 42.678 42.059 0.048 0.000 1.202 29 L HN 0.647 nan 8.230 nan 0.000 0.433 30 c N 4.161 122.814 118.600 0.090 0.000 2.303 30 c HA 0.695 5.266 4.570 0.001 0.000 0.326 30 c C -0.163 173.985 174.090 0.095 0.000 1.285 30 c CA -0.828 55.556 56.329 0.093 0.000 1.675 30 c CB -0.087 42.495 42.510 0.119 0.000 2.289 30 c HN 0.906 nan 8.230 nan 0.000 0.512 31 c N 3.171 121.809 118.600 0.063 0.000 2.712 31 c HA 0.864 5.434 4.570 0.001 0.000 0.308 31 c C 0.095 174.211 174.090 0.044 0.000 1.201 31 c CA -0.734 55.619 56.329 0.040 0.000 1.554 31 c CB 1.603 44.119 42.510 0.010 0.000 2.117 31 c HN 1.028 nan 8.230 nan 0.000 0.480 32 R N 0.000 120.524 120.500 0.041 0.000 0.000 32 R HA 0.000 4.340 4.340 0.001 0.000 0.000 32 R CA 0.000 56.122 56.100 0.037 0.000 0.000 32 R CB 0.000 30.333 30.300 0.056 0.000 0.000 32 R HN 0.000 nan 8.270 nan 0.000 0.000