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 2pta_1_A DATA FIRST_RESID 4 DATA SEQUENCE TIScTNPKQc YPHcKKETGY PNAKcMNRKc KcFGR 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 4 T HA 0.000 4.384 4.350 0.057 0.000 0.228 4 T C 0.000 174.717 174.700 0.029 0.000 1.109 4 T CA 0.000 62.125 62.100 0.042 0.000 1.349 4 T CB 0.000 68.888 68.868 0.033 0.000 0.612 5 I N 0.818 121.405 120.570 0.027 0.000 3.133 5 I HA 0.270 4.429 4.170 -0.019 0.000 0.311 5 I C -0.734 175.381 176.117 -0.004 0.000 1.072 5 I CA -1.444 59.850 61.300 -0.009 0.000 1.015 5 I CB 2.351 40.317 38.000 -0.056 0.000 1.233 5 I HN -0.029 8.208 8.210 0.045 0.000 0.473 6 S N 2.961 118.650 115.700 -0.019 0.000 2.448 6 S HA 0.289 4.759 4.470 0.001 0.000 0.320 6 S C -1.020 173.572 174.600 -0.012 0.000 1.071 6 S CA -0.728 57.467 58.200 -0.010 0.000 1.113 6 S CB 0.175 63.368 63.200 -0.012 0.000 0.972 6 S HN 0.075 8.362 8.310 -0.037 0.000 0.465 7 c N 4.339 122.940 118.600 0.002 0.000 2.442 7 c HA 0.392 4.957 4.570 -0.009 0.000 0.335 7 c C 0.448 174.541 174.090 0.005 0.000 1.134 7 c CA -2.189 54.142 56.329 0.003 0.000 1.344 7 c CB 2.568 45.090 42.510 0.020 0.000 1.956 7 c HN 0.290 8.526 8.230 0.010 0.000 0.438 8 T N -0.002 114.549 114.554 -0.005 0.000 3.129 8 T HA -0.083 4.267 4.350 0.001 0.000 0.251 8 T C -0.794 173.898 174.700 -0.012 0.000 1.117 8 T CA -0.072 62.025 62.100 -0.005 0.000 1.034 8 T CB 0.222 69.085 68.868 -0.009 0.000 0.968 8 T HN 0.319 8.553 8.240 -0.010 0.000 0.526 9 N N -1.328 117.361 118.700 -0.018 0.000 2.610 9 N HA 0.220 4.936 4.740 -0.040 0.000 0.264 9 N C -1.854 173.627 175.510 -0.048 0.000 1.348 9 N CA -1.401 51.623 53.050 -0.043 0.000 0.819 9 N CB 1.567 40.014 38.487 -0.065 0.000 1.521 9 N HN -0.417 7.871 8.380 -0.012 0.085 0.497 10 P HA 0.094 4.544 4.420 0.049 0.000 0.224 10 P C 0.331 177.459 177.300 -0.286 0.000 1.157 10 P CA 1.447 64.473 63.100 -0.123 0.000 0.799 10 P CB 0.895 32.467 31.700 -0.213 0.000 0.809 11 K N -3.640 116.530 120.400 -0.382 0.000 2.286 11 K HA -0.285 3.731 4.320 -0.508 0.000 0.203 11 K C 1.277 177.851 176.600 -0.044 0.000 1.045 11 K CA 2.736 58.843 56.287 -0.301 0.000 0.935 11 K CB -0.635 31.744 32.500 -0.202 0.000 0.737 11 K HN 0.221 8.257 8.250 -0.322 0.021 0.460 12 Q N -2.523 117.272 119.800 -0.008 0.000 2.089 12 Q HA 0.001 4.364 4.340 0.039 0.000 0.195 12 Q C 1.622 177.701 176.000 0.131 0.000 0.963 12 Q CA 2.764 58.594 55.803 0.045 0.000 0.834 12 Q CB 0.761 29.506 28.738 0.011 0.000 0.906 12 Q HN -0.674 7.522 8.270 -0.042 0.048 0.452 13 c N -0.786 117.915 118.600 0.168 0.000 2.522 13 c HA -0.131 4.594 4.570 0.258 0.000 0.271 13 c C 2.576 176.836 174.090 0.284 0.000 1.425 13 c CA 2.804 59.273 56.329 0.235 0.000 1.751 13 c CB -2.411 40.225 42.510 0.210 0.000 1.775 13 c HN -0.030 8.277 8.230 0.129 0.000 0.557 14 Y N 2.530 122.849 120.300 0.031 0.000 2.109 14 Y HA 0.207 5.036 4.550 -0.030 -0.297 0.285 14 Y C -0.086 175.820 175.900 0.010 0.000 1.131 14 Y CA 3.047 61.144 58.100 -0.004 0.000 1.121 14 Y CB -2.846 35.602 38.460 -0.019 0.000 0.987 14 Y HN 0.049 8.453 8.280 0.376 0.102 0.495 15 P HA -0.106 4.355 4.420 0.069 0.000 0.217 15 P C 1.255 178.620 177.300 0.107 0.000 1.154 15 P CA 2.843 66.010 63.100 0.113 0.000 0.841 15 P CB -0.320 31.446 31.700 0.109 0.000 0.788 16 H N -0.833 118.264 119.070 0.046 0.000 2.353 16 H HA -0.281 4.287 4.556 0.019 0.000 0.298 16 H C 2.085 177.423 175.328 0.018 0.000 1.103 16 H CA 4.085 60.150 56.048 0.029 0.000 1.293 16 H CB -0.037 29.747 29.762 0.038 0.000 1.372 16 H HN -0.494 7.936 8.280 0.250 0.000 0.501 17 c N -2.179 116.400 118.600 -0.036 0.000 2.495 17 c HA -0.043 4.400 4.570 -0.211 0.000 0.275 17 c C 1.420 175.441 174.090 -0.114 0.000 1.392 17 c CA 2.335 58.600 56.329 -0.107 0.000 1.766 17 c CB -1.512 40.998 42.510 -0.000 0.000 1.933 17 c HN -0.377 7.911 8.230 0.101 0.003 0.519 18 K N -0.648 119.704 120.400 -0.080 0.000 2.362 18 K HA -0.331 4.127 4.320 -0.104 -0.200 0.202 18 K C 0.556 177.086 176.600 -0.118 0.000 1.045 18 K CA 3.027 59.260 56.287 -0.091 0.000 0.936 18 K CB -0.295 32.175 32.500 -0.050 0.000 0.747 18 K HN -0.182 7.908 8.250 -0.035 0.139 0.467 19 K N -5.600 114.720 120.400 -0.132 0.000 2.462 19 K HA 0.035 4.278 4.320 -0.127 0.000 0.201 19 K C 1.891 178.388 176.600 -0.172 0.000 1.268 19 K CA 0.866 57.072 56.287 -0.135 0.000 0.933 19 K CB 0.533 32.977 32.500 -0.094 0.000 1.162 19 K HN -0.769 7.336 8.250 -0.143 0.060 0.527 20 E N -0.122 119.940 120.200 -0.229 0.000 2.058 20 E HA -0.242 3.992 4.350 -0.193 0.000 0.194 20 E C 1.137 177.636 176.600 -0.170 0.000 0.997 20 E CA 2.567 58.832 56.400 -0.225 0.000 0.801 20 E CB 0.375 29.881 29.700 -0.325 0.000 0.746 20 E HN -0.417 7.715 8.360 -0.270 0.065 0.450 21 T N -3.655 110.786 114.554 -0.188 0.000 3.043 21 T HA 0.147 4.377 4.350 -0.200 0.000 0.272 21 T C 0.575 174.956 174.700 -0.532 0.000 0.990 21 T CA -0.909 61.046 62.100 -0.242 0.000 0.897 21 T CB 1.416 70.238 68.868 -0.078 0.000 1.111 21 T HN -0.268 7.861 8.240 -0.186 0.000 0.529 22 G N 1.074 109.631 108.800 -0.404 0.000 2.363 22 G HA2 -0.314 3.651 3.960 -0.274 0.000 0.238 22 G HA3 -0.314 3.297 3.960 -0.581 0.000 0.238 22 G C -1.025 173.638 174.900 -0.396 0.000 1.062 22 G CA 0.516 45.349 45.100 -0.446 0.000 0.629 22 G HN -0.470 7.560 8.290 -0.271 0.097 0.514 23 Y N 0.185 120.450 120.300 -0.059 0.000 2.452 23 Y HA 0.147 4.640 4.550 -0.094 0.000 0.348 23 Y C -0.909 174.898 175.900 -0.155 0.000 0.985 23 Y CA -3.332 54.717 58.100 -0.085 0.000 1.214 23 Y CB -1.502 36.946 38.460 -0.019 0.000 1.136 23 Y HN -0.169 7.571 8.280 -0.708 0.115 0.523 24 P HA 0.063 4.632 4.420 -0.166 -0.249 0.227 24 P C -0.593 176.345 177.300 -0.603 0.000 1.161 24 P CA 0.487 63.431 63.100 -0.261 0.000 0.788 24 P CB 0.764 32.318 31.700 -0.243 0.000 0.822 25 N N 0.373 118.679 118.700 -0.656 0.000 2.416 25 N HA -0.143 3.749 4.740 -1.413 0.000 0.291 25 N C -1.968 172.980 175.510 -0.937 0.000 1.257 25 N CA 1.229 53.595 53.050 -1.140 0.000 1.043 25 N CB -0.858 36.797 38.487 -1.387 0.000 1.441 25 N HN -0.091 8.015 8.380 -0.409 0.029 0.490 26 A N 2.662 125.172 122.820 -0.516 0.000 2.374 26 A HA 0.338 4.866 4.320 0.162 -0.111 0.305 26 A C -1.865 175.865 177.584 0.244 0.000 1.053 26 A CA -1.533 50.520 52.037 0.027 0.000 0.726 26 A CB 3.121 22.188 19.000 0.111 0.000 1.229 26 A HN -0.120 7.559 8.150 -0.786 0.000 0.431 27 K N 1.315 121.888 120.400 0.289 0.000 2.177 27 K HA 0.371 4.842 4.320 0.252 0.000 0.238 27 K C -1.408 175.295 176.600 0.172 0.000 1.015 27 K CA -1.518 54.918 56.287 0.248 0.000 0.922 27 K CB 2.572 35.226 32.500 0.257 0.000 1.127 27 K HN -0.061 8.299 8.250 0.343 0.095 0.469 28 c N -2.001 116.671 118.600 0.119 0.000 2.797 28 c HA 0.436 5.193 4.570 0.090 -0.133 0.306 28 c C -0.903 173.224 174.090 0.061 0.000 1.207 28 c CA -0.896 55.483 56.329 0.083 0.000 1.507 28 c CB 1.846 44.390 42.510 0.058 0.000 2.028 28 c HN 0.218 8.515 8.230 0.110 0.000 0.475 29 M N 0.920 120.550 119.600 0.050 0.000 2.826 29 M HA 0.269 4.770 4.480 0.035 0.000 0.284 29 M C -1.260 175.056 176.300 0.027 0.000 1.191 29 M CA -0.776 54.547 55.300 0.037 0.000 0.745 29 M CB 3.575 36.198 32.600 0.038 0.000 1.750 29 M HN 0.410 8.607 8.290 0.052 0.124 0.434 30 N N 0.552 119.265 118.700 0.021 0.000 2.360 30 N HA -0.281 4.466 4.740 0.013 0.000 0.292 30 N C -0.495 175.025 175.510 0.016 0.000 1.330 30 N CA 1.341 54.400 53.050 0.016 0.000 1.009 30 N CB -1.662 36.833 38.487 0.013 0.000 1.419 30 N HN 0.194 8.587 8.380 0.022 0.000 0.487 31 R N -0.331 120.178 120.500 0.015 0.000 3.422 31 R HA -0.462 3.885 4.340 0.011 0.000 0.267 31 R C -1.943 174.370 176.300 0.021 0.000 1.074 31 R CA 1.511 57.620 56.100 0.014 0.000 0.718 31 R CB -2.197 28.109 30.300 0.010 0.000 1.157 31 R HN 0.388 8.666 8.270 0.013 0.000 0.440 32 K N -4.454 115.964 120.400 0.030 0.000 2.469 32 K HA 0.309 4.652 4.320 0.037 0.000 0.268 32 K C -1.743 174.891 176.600 0.056 0.000 1.027 32 K CA -1.596 54.715 56.287 0.039 0.000 0.893 32 K CB 4.183 36.706 32.500 0.037 0.000 1.460 32 K HN -0.335 7.848 8.250 0.030 0.085 0.449 33 c N 0.332 118.973 118.600 0.070 0.000 2.642 33 c HA 0.373 5.159 4.570 0.102 -0.154 0.344 33 c C -1.086 173.068 174.090 0.107 0.000 1.110 33 c CA -0.801 55.587 56.329 0.097 0.000 1.298 33 c CB 1.522 44.098 42.510 0.111 0.000 1.827 33 c HN 0.362 8.631 8.230 0.064 0.000 0.467 34 K N 7.866 128.345 120.400 0.131 0.000 2.484 34 K HA 0.373 4.757 4.320 0.107 0.000 0.226 34 K C -0.473 176.258 176.600 0.218 0.000 1.031 34 K CA -1.382 54.986 56.287 0.136 0.000 1.026 34 K CB 0.692 33.257 32.500 0.107 0.000 1.412 34 K HN 0.168 8.394 8.250 0.145 0.112 0.492 35 c N 2.077 120.801 118.600 0.207 0.000 2.779 35 c HA -0.140 4.598 4.570 0.279 0.000 0.334 35 c C 0.486 174.831 174.090 0.425 0.000 1.406 35 c CA 2.075 58.571 56.329 0.279 0.000 2.281 35 c CB 0.219 42.846 42.510 0.195 0.000 2.437 35 c HN 0.637 8.962 8.230 0.159 0.000 0.748 36 F N 2.513 122.473 119.950 0.016 0.000 2.974 36 F HA 0.023 4.513 4.527 -0.060 0.000 0.292 36 F C -0.749 174.982 175.800 -0.116 0.000 1.209 36 F CA -1.254 56.706 58.000 -0.068 0.000 1.366 36 F CB -1.241 37.681 39.000 -0.130 0.000 1.033 36 F HN -0.129 8.433 8.300 0.436 0.000 0.516 37 G N -0.614 108.272 108.800 0.143 0.000 2.885 37 G HA2 -0.078 3.903 3.960 0.035 0.000 0.233 37 G HA3 -0.078 3.968 3.960 0.144 0.000 0.233 37 G C -1.497 173.523 174.900 0.199 0.000 2.964 37 G CA -0.552 44.627 45.100 0.131 0.000 0.824 37 G HN -0.885 7.415 8.290 0.168 0.090 0.441 38 R N 0.000 120.574 120.500 0.124 0.000 0.000 38 R HA 0.000 4.403 4.340 0.105 0.000 0.000 38 R CA 0.000 56.158 56.100 0.097 0.000 0.000 38 R CB 0.000 30.345 30.300 0.075 0.000 0.000 38 R HN 0.000 8.326 8.270 0.093 0.000 0.000