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 1p9z_1_A DATA FIRST_RESID 2 DATA SEQUENCE TcASRcPRPc NAGLccSIYG YcGSGAAYcG AGNcRcQcRG 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 2 T HA 0.000 4.300 4.350 -0.083 0.000 0.228 2 T C 0.000 174.653 174.700 -0.078 0.000 1.109 2 T CA 0.000 62.046 62.100 -0.090 0.000 1.349 2 T CB 0.000 68.833 68.868 -0.059 0.000 0.612 3 c N 1.745 120.285 118.600 -0.100 0.000 2.462 3 c HA -0.289 4.249 4.570 -0.052 0.000 0.278 3 c C 1.368 175.437 174.090 -0.036 0.000 1.253 3 c CA 2.326 58.617 56.329 -0.063 0.000 1.713 3 c CB -1.087 41.385 42.510 -0.064 0.000 2.049 3 c HN 0.443 8.585 8.230 -0.147 0.000 0.477 4 A N 0.670 123.470 122.820 -0.034 0.000 2.024 4 A HA -0.292 4.023 4.320 -0.008 0.000 0.220 4 A C 2.153 179.727 177.584 -0.018 0.000 1.164 4 A CA 3.024 55.050 52.037 -0.018 0.000 0.643 4 A CB -0.900 18.091 19.000 -0.016 0.000 0.806 4 A HN 0.402 8.523 8.150 -0.049 0.000 0.451 5 S N -2.819 112.866 115.700 -0.025 0.000 2.423 5 S HA -0.167 4.293 4.470 -0.017 0.000 0.231 5 S C 0.871 175.461 174.600 -0.016 0.000 1.014 5 S CA 2.074 60.261 58.200 -0.021 0.000 0.965 5 S CB 0.070 63.255 63.200 -0.025 0.000 0.785 5 S HN 0.012 8.176 8.310 -0.035 0.125 0.495 6 R N -0.716 119.773 120.500 -0.018 0.000 2.586 6 R HA 0.168 4.501 4.340 -0.011 0.000 0.306 6 R C -1.071 175.224 176.300 -0.008 0.000 1.079 6 R CA -1.102 54.990 56.100 -0.013 0.000 1.083 6 R CB 0.035 30.326 30.300 -0.015 0.000 1.306 6 R HN -0.340 7.758 8.270 -0.023 0.159 0.567 7 c N 0.601 119.197 118.600 -0.007 0.000 2.500 7 c HA 0.110 4.736 4.570 -0.000 -0.056 0.367 7 c C -0.339 173.750 174.090 -0.001 0.000 1.283 7 c CA -0.861 55.467 56.329 -0.002 0.000 2.456 7 c CB -0.147 42.363 42.510 0.000 0.000 2.457 7 c HN -0.500 7.554 8.230 -0.008 0.170 0.632 8 P HA 0.054 4.478 4.420 0.005 0.000 0.249 8 P C -1.387 175.915 177.300 0.004 0.000 1.229 8 P CA 0.514 63.616 63.100 0.004 0.000 0.788 8 P CB 0.764 32.468 31.700 0.005 0.000 1.072 9 R N -1.677 118.824 120.500 0.002 0.000 3.057 9 R HA 0.350 4.692 4.340 0.003 0.000 0.291 9 R C -1.668 174.631 176.300 -0.002 0.000 1.394 9 R CA -2.172 53.928 56.100 0.001 0.000 1.630 9 R CB 0.056 30.357 30.300 0.000 0.000 1.268 9 R HN -0.459 7.730 8.270 0.000 0.081 0.621 10 P HA 0.044 4.545 4.420 -0.009 -0.087 0.217 10 P C -0.967 176.329 177.300 -0.006 0.000 1.154 10 P CA 1.231 64.327 63.100 -0.006 0.000 0.841 10 P CB 1.053 32.749 31.700 -0.007 0.000 0.788 11 c N -3.792 114.806 118.600 -0.004 0.000 2.656 11 c HA 0.355 4.921 4.570 -0.007 0.000 0.404 11 c C -0.437 173.650 174.090 -0.005 0.000 1.423 11 c CA -1.406 54.920 56.329 -0.006 0.000 1.784 11 c CB 2.427 44.931 42.510 -0.009 0.000 2.093 11 c HN -0.064 8.166 8.230 -0.001 0.000 0.492 12 N N -0.489 118.207 118.700 -0.007 0.000 2.328 12 N HA -0.066 4.671 4.740 -0.004 0.000 0.277 12 N C -0.457 175.051 175.510 -0.005 0.000 1.286 12 N CA -0.272 52.775 53.050 -0.006 0.000 0.949 12 N CB 0.530 39.013 38.487 -0.007 0.000 1.136 12 N HN -0.066 8.308 8.380 -0.010 0.000 0.550 13 A N -2.298 120.520 122.820 -0.004 0.000 2.388 13 A HA -0.090 4.230 4.320 0.000 0.000 0.257 13 A C 0.707 178.289 177.584 -0.003 0.000 1.095 13 A CA 0.688 52.724 52.037 -0.002 0.000 0.791 13 A CB -0.027 18.972 19.000 -0.001 0.000 1.029 13 A HN 0.190 8.337 8.150 -0.004 0.000 0.489 14 G N 2.122 110.922 108.800 -0.001 0.000 2.284 14 G HA2 -0.320 3.641 3.960 0.002 0.000 0.216 14 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.216 14 G C -1.465 173.433 174.900 -0.003 0.000 1.009 14 G CA -0.210 44.889 45.100 -0.001 0.000 0.625 14 G HN 0.530 8.821 8.290 0.002 0.000 0.501 15 L N -1.338 119.881 121.223 -0.008 0.000 2.334 15 L HA 0.656 5.115 4.340 -0.016 -0.128 0.270 15 L C -0.379 176.494 176.870 0.005 0.000 1.018 15 L CA -0.950 53.881 54.840 -0.015 0.000 0.811 15 L CB 2.264 44.300 42.059 -0.038 0.000 1.271 15 L HN -0.820 7.325 8.230 -0.007 0.080 0.443 16 c N -0.391 118.221 118.600 0.021 0.000 2.707 16 c HA 0.185 4.777 4.570 0.036 0.000 0.313 16 c C -1.893 172.242 174.090 0.074 0.000 1.209 16 c CA -0.985 55.374 56.329 0.050 0.000 1.635 16 c CB 2.620 45.172 42.510 0.071 0.000 2.206 16 c HN 0.421 8.544 8.230 0.010 0.114 0.485 17 c N 3.188 121.832 118.600 0.074 0.000 2.415 17 c HA 0.116 4.746 4.570 0.100 0.000 0.369 17 c C -0.868 173.304 174.090 0.137 0.000 1.279 17 c CA -0.512 55.873 56.329 0.093 0.000 1.886 17 c CB -0.419 42.123 42.510 0.054 0.000 2.468 17 c HN 0.473 8.737 8.230 0.057 0.000 0.553 18 S N 8.597 124.427 115.700 0.216 0.000 2.525 18 S HA 0.477 5.203 4.470 0.158 -0.162 0.278 18 S C 1.866 176.584 174.600 0.196 0.000 1.234 18 S CA -2.456 55.876 58.200 0.220 0.000 1.058 18 S CB 1.528 64.919 63.200 0.319 0.000 0.983 18 S HN 0.550 8.887 8.310 0.253 0.125 0.495 19 I N 4.478 125.145 120.570 0.161 0.000 2.300 19 I HA -0.297 3.939 4.170 0.110 0.000 0.252 19 I C 0.165 176.423 176.117 0.234 0.000 1.119 19 I CA 2.470 63.867 61.300 0.161 0.000 1.384 19 I CB -0.309 37.778 38.000 0.145 0.000 1.062 19 I HN 0.194 8.479 8.210 0.125 0.000 0.426 20 Y N -0.275 120.077 120.300 0.086 0.000 2.384 20 Y HA -0.260 4.342 4.550 0.087 0.000 0.289 20 Y C 0.948 176.936 175.900 0.148 0.000 1.152 20 Y CA 0.518 58.692 58.100 0.124 0.000 1.258 20 Y CB 0.380 38.935 38.460 0.159 0.000 0.979 20 Y HN -0.686 7.818 8.280 0.425 0.031 0.549 21 G N -2.402 106.534 108.800 0.226 0.000 2.226 21 G HA2 -0.310 3.616 3.960 -0.056 0.000 0.176 21 G HA3 -0.310 3.570 3.960 -0.133 0.000 0.176 21 G C -1.618 173.097 174.900 -0.309 0.000 1.042 21 G CA -0.199 44.873 45.100 -0.047 0.000 0.732 21 G HN -0.009 8.254 8.290 0.259 0.182 0.494 22 Y N -2.596 117.802 120.300 0.163 0.000 2.521 22 Y HA 0.288 4.886 4.550 0.080 0.000 0.332 22 Y C -1.091 174.883 175.900 0.124 0.000 1.121 22 Y CA -0.641 57.542 58.100 0.138 0.000 1.037 22 Y CB 3.068 41.641 38.460 0.188 0.000 1.330 22 Y HN -0.769 7.683 8.280 0.287 0.000 0.452 23 c N 1.023 119.712 118.600 0.148 0.000 2.560 23 c HA 0.768 5.562 4.570 0.064 -0.186 0.334 23 c C 0.746 174.643 174.090 -0.322 0.000 1.404 23 c CA -0.087 56.242 56.329 -0.000 0.000 2.410 23 c CB 0.933 43.427 42.510 -0.026 0.000 2.268 23 c HN 0.614 8.935 8.230 0.151 0.000 0.673 24 G N -0.036 108.548 108.800 -0.359 0.000 2.455 24 G HA2 0.019 3.616 3.960 -0.605 0.000 0.223 24 G HA3 0.019 2.882 3.960 -1.829 0.000 0.223 24 G C -3.354 171.423 174.900 -0.205 0.000 1.226 24 G CA -0.070 44.606 45.100 -0.708 0.000 0.948 24 G HN -0.136 8.063 8.290 -0.150 0.000 0.478 25 S N -1.636 114.053 115.700 -0.019 0.000 2.790 25 S HA 0.199 4.715 4.470 0.078 0.000 0.292 25 S C -1.088 173.631 174.600 0.198 0.000 1.197 25 S CA -1.551 56.706 58.200 0.096 0.000 0.851 25 S CB 1.109 64.326 63.200 0.030 0.000 1.217 25 S HN 0.111 8.433 8.310 0.021 0.000 0.526 26 G N 0.039 108.904 108.800 0.107 0.000 2.641 26 G HA2 -0.329 3.662 3.960 0.051 0.000 0.254 26 G HA3 -0.329 3.683 3.960 0.086 0.000 0.254 26 G C -0.298 174.641 174.900 0.065 0.000 1.315 26 G CA 0.612 45.760 45.100 0.080 0.000 0.907 26 G HN 0.283 8.617 8.290 0.072 0.000 0.572 27 A N 0.481 123.314 122.820 0.022 0.000 2.021 27 A HA -0.085 4.204 4.320 0.005 0.034 0.216 27 A C 1.866 179.415 177.584 -0.059 0.000 1.163 27 A CA 2.197 54.228 52.037 -0.009 0.000 0.676 27 A CB -0.286 18.700 19.000 -0.022 0.000 0.818 27 A HN 0.308 8.467 8.150 0.015 0.000 0.453 28 A N -2.440 120.313 122.820 -0.111 0.000 1.940 28 A HA -0.298 3.848 4.320 -0.291 0.000 0.219 28 A C 0.726 178.038 177.584 -0.454 0.000 1.176 28 A CA 2.450 54.293 52.037 -0.323 0.000 0.631 28 A CB -0.444 18.296 19.000 -0.435 0.000 0.814 28 A HN 0.172 8.287 8.150 -0.059 0.000 0.446 29 Y N -8.816 111.466 120.300 -0.030 0.000 2.581 29 Y HA 0.175 4.719 4.550 -0.009 0.000 0.271 29 Y C -0.165 175.736 175.900 0.002 0.000 1.100 29 Y CA 0.918 59.013 58.100 -0.007 0.000 1.281 29 Y CB 2.183 40.649 38.460 0.009 0.000 1.237 29 Y HN -0.806 7.507 8.280 0.084 0.017 0.514 30 c N -1.157 117.528 118.600 0.142 0.000 2.513 30 c HA 0.195 4.814 4.570 0.081 0.000 0.281 30 c C -0.226 173.888 174.090 0.040 0.000 1.501 30 c CA -0.953 55.425 56.329 0.082 0.000 1.749 30 c CB -1.684 40.872 42.510 0.076 0.000 2.955 30 c HN -0.320 7.896 8.230 0.146 0.102 0.532 31 G N -0.751 108.059 108.800 0.017 0.000 2.461 31 G HA2 0.198 4.159 3.960 0.003 0.000 0.329 31 G HA3 0.198 4.289 3.960 -0.022 -0.144 0.329 31 G C -1.696 173.205 174.900 0.001 0.000 1.170 31 G CA -1.347 43.752 45.100 -0.002 0.000 0.935 31 G HN -0.774 7.457 8.290 0.014 0.067 0.492 32 A N 0.925 123.744 122.820 -0.001 0.000 2.489 32 A HA -0.285 4.040 4.320 0.007 0.000 0.289 32 A C 0.580 178.164 177.584 0.001 0.000 1.216 32 A CA 1.052 53.091 52.037 0.002 0.000 0.883 32 A CB -1.606 17.395 19.000 0.001 0.000 1.110 32 A HN 0.380 8.527 8.150 -0.004 0.000 0.523 33 G N 3.875 112.680 108.800 0.008 0.000 2.254 33 G HA2 -0.303 3.667 3.960 0.016 0.000 0.225 33 G HA3 -0.303 3.661 3.960 0.007 0.000 0.225 33 G C -0.040 174.869 174.900 0.014 0.000 1.003 33 G CA -0.029 45.078 45.100 0.011 0.000 0.622 33 G HN 0.239 8.536 8.290 0.012 0.000 0.507 34 N N 0.970 119.670 118.700 0.000 0.000 2.320 34 N HA 0.138 4.882 4.740 0.007 0.000 0.237 34 N C -1.931 173.589 175.510 0.018 0.000 1.129 34 N CA -0.258 52.785 53.050 -0.012 0.000 0.854 34 N CB 0.690 39.130 38.487 -0.078 0.000 1.083 34 N HN -0.397 7.789 8.380 -0.005 0.191 0.504 35 c N -4.536 114.087 118.600 0.039 0.000 2.446 35 c HA 0.646 5.400 4.570 0.083 -0.135 0.329 35 c C -1.070 173.053 174.090 0.055 0.000 1.166 35 c CA -3.239 53.126 56.329 0.059 0.000 1.341 35 c CB 1.783 44.324 42.510 0.053 0.000 1.970 35 c HN -0.684 7.475 8.230 0.032 0.090 0.452 36 R N 3.948 124.487 120.500 0.065 0.000 2.093 36 R HA 0.027 4.393 4.340 0.044 0.000 0.224 36 R C -0.288 176.034 176.300 0.036 0.000 1.101 36 R CA 1.569 57.699 56.100 0.049 0.000 0.979 36 R CB 0.604 30.934 30.300 0.050 0.000 0.877 36 R HN 0.652 8.893 8.270 0.083 0.079 0.441 37 c N -3.448 115.175 118.600 0.039 0.000 3.291 37 c HA 0.283 4.867 4.570 0.024 0.000 0.316 37 c C -1.670 172.439 174.090 0.031 0.000 1.391 37 c CA -1.034 55.312 56.329 0.029 0.000 1.394 37 c CB 3.356 45.879 42.510 0.021 0.000 1.744 37 c HN -0.537 7.723 8.230 0.051 0.000 0.461 38 Q N -1.640 118.174 119.800 0.023 0.000 2.470 38 Q HA -0.429 3.921 4.340 0.017 0.000 0.294 38 Q C -1.095 174.921 176.000 0.026 0.000 1.356 38 Q CA 1.262 57.079 55.803 0.022 0.000 0.805 38 Q CB -1.541 27.211 28.738 0.023 0.000 1.157 38 Q HN 0.826 9.107 8.270 0.019 0.000 0.431 39 c N -3.437 115.177 118.600 0.024 0.000 2.609 39 c HA 0.192 4.778 4.570 0.028 0.000 0.305 39 c C 2.000 176.101 174.090 0.018 0.000 1.319 39 c CA -0.212 56.131 56.329 0.023 0.000 1.793 39 c CB -0.269 42.255 42.510 0.023 0.000 2.260 39 c HN 0.160 8.402 8.230 0.021 0.000 0.535 40 R N 0.528 121.036 120.500 0.015 0.000 2.127 40 R HA 0.210 4.556 4.340 0.011 0.000 0.217 40 R C 0.784 177.090 176.300 0.011 0.000 1.074 40 R CA 1.695 57.802 56.100 0.011 0.000 0.991 40 R CB -0.141 30.165 30.300 0.010 0.000 0.895 40 R HN 0.410 8.688 8.270 0.015 0.000 0.450 41 G N 0.000 108.807 108.800 0.011 0.000 5.446 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 41 G CA 0.000 45.106 45.100 0.010 0.000 0.502 41 G HN 0.000 8.298 8.290 0.013 0.000 0.925