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 1dec_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRLPQcQGD DQEKcLcNKD EcPPGQcRFP RGDADPYcE 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 4.321 4.320 0.002 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 P HA -0.027 4.395 4.420 0.003 0.000 0.268 2 P C -0.838 176.464 177.300 0.004 0.000 1.208 2 P CA -0.645 62.457 63.100 0.003 0.000 0.777 2 P CB 0.746 32.449 31.700 0.004 0.000 0.875 3 R N 1.423 121.925 120.500 0.004 0.000 2.308 3 R HA 0.005 4.348 4.340 0.005 0.000 0.325 3 R C -0.825 175.478 176.300 0.006 0.000 1.161 3 R CA -0.011 56.092 56.100 0.005 0.000 1.022 3 R CB -0.816 29.487 30.300 0.004 0.000 1.091 3 R HN 0.320 8.592 8.270 0.004 0.000 0.497 4 L N 6.446 127.673 121.223 0.007 0.000 2.317 4 L HA 0.407 4.752 4.340 0.008 0.000 0.281 4 L C -1.594 175.283 176.870 0.011 0.000 1.024 4 L CA -2.958 51.887 54.840 0.009 0.000 0.810 4 L CB 0.581 42.645 42.059 0.009 0.000 1.240 4 L HN -0.263 7.971 8.230 0.007 0.000 0.427 5 P HA -0.092 4.337 4.420 0.015 0.000 0.272 5 P C -1.579 175.736 177.300 0.025 0.000 1.243 5 P CA -0.533 62.577 63.100 0.016 0.000 0.803 5 P CB 0.787 32.496 31.700 0.015 0.000 0.974 6 Q N -0.217 119.602 119.800 0.032 0.000 2.261 6 Q HA -0.070 4.298 4.340 0.048 0.000 0.252 6 Q C 0.002 176.047 176.000 0.074 0.000 0.915 6 Q CA -0.289 55.544 55.803 0.051 0.000 0.915 6 Q CB 0.861 29.629 28.738 0.050 0.000 1.204 6 Q HN 0.111 8.397 8.270 0.026 0.000 0.421 7 c N 7.788 126.462 118.600 0.122 0.000 2.689 7 c HA -0.073 4.712 4.570 0.115 -0.146 0.409 7 c C 0.325 174.544 174.090 0.215 0.000 1.293 7 c CA 0.467 56.910 56.329 0.190 0.000 2.136 7 c CB 0.436 43.106 42.510 0.267 0.000 2.719 7 c HN 0.508 8.801 8.230 0.105 0.000 0.644 8 Q N 2.175 121.999 119.800 0.040 0.000 2.606 8 Q HA 0.044 4.224 4.340 -0.267 0.000 0.215 8 Q C -0.324 175.276 176.000 -0.667 0.000 0.908 8 Q CA 0.081 55.742 55.803 -0.237 0.000 0.908 8 Q CB 1.521 30.173 28.738 -0.143 0.000 1.120 8 Q HN 0.253 9.022 8.270 0.065 -0.460 0.628 9 G N -0.946 107.660 108.800 -0.324 0.000 2.110 9 G HA2 -0.086 3.780 3.960 -0.157 0.000 0.218 9 G HA3 -0.086 3.613 3.960 -0.436 0.000 0.218 9 G C -1.432 173.426 174.900 -0.070 0.000 2.460 9 G CA -0.045 44.882 45.100 -0.288 0.000 0.838 9 G HN -0.771 7.569 8.290 -0.113 -0.118 0.534 10 D N 2.891 123.307 120.400 0.028 0.000 3.729 10 D HA -0.453 4.380 4.640 0.029 -0.176 0.242 10 D C -1.210 175.091 176.300 0.002 0.000 1.091 10 D CA 1.396 55.404 54.000 0.015 0.000 1.096 10 D CB -0.126 40.674 40.800 0.000 0.000 0.901 10 D HN -0.180 8.259 8.370 0.115 0.000 0.416 11 D N 2.204 122.614 120.400 0.017 0.000 2.340 11 D HA 0.138 4.776 4.640 -0.003 0.000 0.251 11 D C -0.043 176.260 176.300 0.004 0.000 1.080 11 D CA -0.206 53.799 54.000 0.010 0.000 0.971 11 D CB 1.460 42.276 40.800 0.027 0.000 1.137 11 D HN -0.194 8.231 8.370 0.034 -0.035 0.475 12 Q N -0.056 119.744 119.800 0.000 0.000 2.062 12 Q HA -0.182 4.158 4.340 -0.000 0.000 0.196 12 Q C 0.232 176.234 176.000 0.003 0.000 0.967 12 Q CA 2.024 57.827 55.803 0.000 0.000 0.832 12 Q CB 0.155 28.891 28.738 -0.003 0.000 0.899 12 Q HN 0.349 8.618 8.270 -0.002 0.000 0.442 13 E N -2.559 117.645 120.200 0.006 0.000 2.355 13 E HA 0.229 4.583 4.350 0.006 0.000 0.261 13 E C -1.844 174.762 176.600 0.011 0.000 0.943 13 E CA -1.655 54.749 56.400 0.007 0.000 0.806 13 E CB 2.023 31.726 29.700 0.005 0.000 1.286 13 E HN -0.483 7.881 8.360 0.006 0.000 0.424 14 K N 1.912 122.317 120.400 0.010 0.000 2.412 14 K HA -0.114 4.321 4.320 0.012 -0.107 0.281 14 K C -0.729 175.879 176.600 0.014 0.000 1.027 14 K CA 0.851 57.145 56.287 0.011 0.000 0.989 14 K CB 0.233 32.738 32.500 0.008 0.000 0.935 14 K HN 0.153 8.407 8.250 0.008 0.000 0.475 15 c N 0.893 119.504 118.600 0.017 0.000 3.318 15 c HA 0.525 5.205 4.570 0.020 -0.098 0.322 15 c C -1.795 172.307 174.090 0.019 0.000 1.398 15 c CA -2.505 53.838 56.329 0.023 0.000 1.339 15 c CB 2.868 45.400 42.510 0.038 0.000 1.668 15 c HN -0.050 8.188 8.230 0.015 0.000 0.462 16 L N -1.018 120.217 121.223 0.021 0.000 2.315 16 L HA 0.205 4.701 4.340 -0.000 -0.157 0.283 16 L C -0.526 176.343 176.870 -0.001 0.000 1.089 16 L CA -0.610 54.235 54.840 0.008 0.000 0.833 16 L CB 0.366 42.432 42.059 0.011 0.000 1.170 16 L HN 0.555 8.695 8.230 0.027 0.107 0.442 17 c N 7.295 125.871 118.600 -0.041 0.000 2.158 17 c HA 0.212 4.690 4.570 -0.154 0.000 0.350 17 c C 0.279 174.290 174.090 -0.133 0.000 1.064 17 c CA -0.102 56.152 56.329 -0.126 0.000 1.507 17 c CB -2.851 39.569 42.510 -0.150 0.000 1.934 17 c HN 0.604 8.710 8.230 -0.031 0.105 0.479 18 N N 6.450 125.073 118.700 -0.128 0.000 3.921 18 N HA -0.346 4.360 4.740 -0.056 0.000 0.220 18 N C -1.442 174.049 175.510 -0.031 0.000 0.235 18 N CA 2.692 55.697 53.050 -0.075 0.000 2.805 18 N CB -0.637 37.799 38.487 -0.084 0.000 1.351 18 N HN 0.428 8.736 8.380 -0.120 0.000 0.341 19 K N -1.809 118.575 120.400 -0.028 0.000 3.350 19 K HA 0.197 4.511 4.320 -0.009 0.000 0.167 19 K C -2.227 174.366 176.600 -0.013 0.000 1.058 19 K CA -0.662 55.617 56.287 -0.014 0.000 0.783 19 K CB 0.685 33.180 32.500 -0.007 0.000 0.872 19 K HN -0.273 7.922 8.250 -0.039 0.031 0.561 20 D N 1.064 121.453 120.400 -0.017 0.000 2.855 20 D HA 0.144 4.780 4.640 -0.007 0.000 0.241 20 D C -1.238 175.055 176.300 -0.010 0.000 1.277 20 D CA 0.068 54.060 54.000 -0.012 0.000 0.918 20 D CB 3.015 43.807 40.800 -0.014 0.000 1.462 20 D HN -0.761 7.593 8.370 -0.027 0.000 0.559 21 E N 3.053 123.251 120.200 -0.004 0.000 2.159 21 E HA -0.122 4.228 4.350 0.000 0.000 0.272 21 E C -1.058 175.542 176.600 -0.000 0.000 1.138 21 E CA 0.696 57.096 56.400 -0.000 0.000 0.915 21 E CB -0.431 29.270 29.700 0.002 0.000 1.028 21 E HN 0.362 8.720 8.360 -0.002 0.000 0.423 22 c N 6.955 125.554 118.600 -0.001 0.000 2.498 22 c HA 0.536 5.106 4.570 0.000 0.000 0.316 22 c C -2.707 171.385 174.090 0.003 0.000 1.209 22 c CA -3.710 52.618 56.329 -0.002 0.000 1.518 22 c CB 1.793 44.294 42.510 -0.015 0.000 2.147 22 c HN 0.389 8.619 8.230 0.000 0.000 0.483 23 P HA 0.318 4.743 4.420 0.007 0.000 0.272 23 P C -2.286 175.019 177.300 0.009 0.000 1.230 23 P CA -1.600 61.504 63.100 0.007 0.000 0.788 23 P CB -0.673 31.031 31.700 0.007 0.000 0.949 24 P HA -0.096 4.334 4.420 0.017 0.000 0.271 24 P C 0.593 177.900 177.300 0.011 0.000 1.220 24 P CA 0.202 63.309 63.100 0.012 0.000 0.768 24 P CB 0.039 31.744 31.700 0.009 0.000 0.848 25 G N 5.290 114.098 108.800 0.014 0.000 2.659 25 G HA2 -0.366 3.723 3.960 0.012 0.000 0.212 25 G HA3 -0.366 3.599 3.960 0.009 0.000 0.212 25 G C 1.200 176.105 174.900 0.009 0.000 1.226 25 G CA 0.974 46.081 45.100 0.012 0.000 0.739 25 G HN 0.552 8.912 8.290 0.021 -0.058 0.528 26 Q N 1.658 121.460 119.800 0.003 0.000 2.500 26 Q HA -0.129 4.205 4.340 -0.010 0.000 0.213 26 Q C -0.327 175.639 176.000 -0.057 0.000 0.974 26 Q CA 0.365 56.161 55.803 -0.013 0.000 0.918 26 Q CB -0.135 28.604 28.738 0.001 0.000 0.980 26 Q HN -0.092 8.116 8.270 0.006 0.065 0.505 27 c N 1.864 120.441 118.600 -0.039 0.000 2.540 27 c HA -0.015 4.564 4.570 -0.191 -0.123 0.377 27 c C -1.299 172.735 174.090 -0.093 0.000 1.274 27 c CA -0.502 55.772 56.329 -0.093 0.000 1.718 27 c CB -1.391 41.131 42.510 0.019 0.000 2.391 27 c HN -0.011 8.158 8.230 0.004 0.063 0.565 28 R N 7.887 128.135 120.500 -0.419 0.000 2.589 28 R HA 0.384 4.678 4.340 -0.076 0.000 0.293 28 R C -1.646 174.343 176.300 -0.518 0.000 0.963 28 R CA -2.392 53.445 56.100 -0.440 0.000 0.905 28 R CB 2.618 32.409 30.300 -0.849 0.000 1.144 28 R HN 0.261 8.176 8.270 -0.590 0.000 0.459 29 F N 2.338 122.158 119.950 -0.218 0.000 2.359 29 F HA 0.287 4.761 4.527 -0.088 0.000 0.370 29 F C -1.545 174.246 175.800 -0.015 0.000 1.077 29 F CA -2.747 55.196 58.000 -0.095 0.000 1.136 29 F CB 0.906 39.868 39.000 -0.063 0.000 1.387 29 F HN 0.263 8.673 8.300 0.182 0.000 0.468 30 P HA 0.168 4.677 4.420 0.148 0.000 0.277 30 P C -1.052 176.317 177.300 0.115 0.000 1.240 30 P CA -0.577 62.614 63.100 0.150 0.000 0.798 30 P CB 0.874 32.695 31.700 0.202 0.000 0.979 31 R N 0.870 121.424 120.500 0.091 0.000 2.649 31 R HA -0.095 4.291 4.340 0.078 0.000 0.270 31 R C 1.136 177.469 176.300 0.055 0.000 1.105 31 R CA 0.382 56.525 56.100 0.070 0.000 1.193 31 R CB 0.381 30.715 30.300 0.055 0.000 1.120 31 R HN 0.108 8.433 8.270 0.092 0.000 0.561 32 G N 2.094 110.921 108.800 0.046 0.000 2.559 32 G HA2 -0.243 3.735 3.960 0.030 0.000 0.282 32 G HA3 -0.243 3.735 3.960 0.030 0.000 0.282 32 G C -0.575 174.346 174.900 0.034 0.000 1.177 32 G CA -0.061 45.060 45.100 0.035 0.000 0.960 32 G HN 0.247 8.565 8.290 0.047 0.000 0.540 33 D N 3.621 124.038 120.400 0.028 0.000 2.736 33 D HA 0.182 4.838 4.640 0.026 0.000 0.293 33 D C -1.673 174.641 176.300 0.025 0.000 1.241 33 D CA 0.024 54.038 54.000 0.024 0.000 0.965 33 D CB -0.401 40.410 40.800 0.017 0.000 0.992 33 D HN 0.159 8.544 8.370 0.026 0.000 0.510 34 A N 0.484 123.325 122.820 0.035 0.000 2.381 34 A HA 0.224 4.559 4.320 0.026 0.000 0.299 34 A C -1.512 176.097 177.584 0.041 0.000 1.049 34 A CA -0.563 51.497 52.037 0.038 0.000 0.715 34 A CB 2.470 21.501 19.000 0.051 0.000 1.222 34 A HN -0.518 7.591 8.150 0.042 0.066 0.428 35 D N 3.410 123.826 120.400 0.028 0.000 2.304 35 D HA 0.188 4.823 4.640 -0.009 0.000 0.247 35 D C -1.811 174.464 176.300 -0.041 0.000 1.089 35 D CA -1.140 52.858 54.000 -0.004 0.000 0.910 35 D CB 0.838 41.633 40.800 -0.008 0.000 1.199 35 D HN -0.010 8.375 8.370 0.025 0.000 0.426 36 P HA -0.052 4.192 4.420 -0.547 -0.152 0.261 36 P C -1.561 175.575 177.300 -0.274 0.000 1.203 36 P CA 0.332 63.139 63.100 -0.488 0.000 0.767 36 P CB 0.179 31.293 31.700 -0.977 0.000 0.785 37 Y N 1.351 121.505 120.300 -0.242 0.000 2.387 37 Y HA 0.380 4.855 4.550 -0.125 0.000 0.336 37 Y C -1.179 174.648 175.900 -0.122 0.000 1.067 37 Y CA -2.895 55.120 58.100 -0.142 0.000 1.114 37 Y CB 1.222 39.628 38.460 -0.089 0.000 1.208 37 Y HN -0.149 7.821 8.280 -0.515 0.000 0.458 38 c N 6.219 124.834 118.600 0.025 0.000 2.482 38 c HA 0.064 4.588 4.570 -0.077 0.000 0.378 38 c C 0.013 174.174 174.090 0.117 0.000 1.284 38 c CA -0.637 55.694 56.329 0.004 0.000 1.826 38 c CB -1.605 40.908 42.510 0.004 0.000 2.473 38 c HN 0.753 9.030 8.230 0.078 0.000 0.562 39 E N 0.000 120.249 120.200 0.082 0.000 2.725 39 E HA 0.000 4.509 4.350 0.265 0.000 0.291 39 E CA 0.000 56.490 56.400 0.150 0.000 0.976 39 E CB 0.000 29.772 29.700 0.120 0.000 0.812 39 E HN 0.000 8.350 8.360 -0.017 0.000 0.440