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 2ytk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSGE KPYKCNECGK VFTQNSHLTN HWRIHTGEKP SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.801 116.499 115.700 -0.002 0.000 2.594 2 S HA 0.199 4.667 4.470 -0.003 0.000 0.296 2 S C -0.548 174.050 174.600 -0.003 0.000 1.124 2 S CA -0.084 58.115 58.200 -0.003 0.000 1.011 2 S CB 1.679 64.877 63.200 -0.003 0.000 1.016 2 S HN -0.056 8.253 8.310 -0.002 0.000 0.485 3 S N 4.552 120.251 115.700 -0.003 0.000 2.410 3 S HA 0.144 4.613 4.470 -0.002 0.000 0.304 3 S C 0.341 174.939 174.600 -0.003 0.000 1.095 3 S CA -0.035 58.163 58.200 -0.003 0.000 1.089 3 S CB 0.633 63.832 63.200 -0.002 0.000 0.968 3 S HN 0.337 8.646 8.310 -0.003 0.000 0.480 4 G N 4.388 113.187 108.800 -0.003 0.000 4.232 4 G HA2 0.283 4.241 3.960 -0.004 0.000 0.304 4 G HA3 0.283 4.241 3.960 -0.003 0.000 0.304 4 G C -1.331 173.568 174.900 -0.003 0.000 1.295 4 G CA -0.383 44.715 45.100 -0.003 0.000 1.398 4 G HN 0.270 8.558 8.290 -0.003 0.000 0.571 5 S N 2.112 117.810 115.700 -0.003 0.000 2.502 5 S HA 0.297 4.766 4.470 -0.002 0.000 0.304 5 S C 0.357 174.956 174.600 -0.002 0.000 1.097 5 S CA -1.051 57.148 58.200 -0.002 0.000 1.045 5 S CB 1.572 64.771 63.200 -0.002 0.000 1.019 5 S HN -0.364 7.897 8.310 -0.003 0.047 0.481 6 S N 4.680 120.379 115.700 -0.002 0.000 2.738 6 S HA 0.282 4.751 4.470 -0.002 0.000 0.284 6 S C 0.960 175.558 174.600 -0.003 0.000 1.146 6 S CA -0.138 58.061 58.200 -0.002 0.000 0.997 6 S CB 1.371 64.572 63.200 0.001 0.000 1.081 6 S HN 0.348 8.657 8.310 -0.001 0.000 0.553 7 G N 1.680 110.478 108.800 -0.004 0.000 2.472 7 G HA2 -0.191 3.763 3.960 -0.010 0.000 0.217 7 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.217 7 G C 0.097 174.992 174.900 -0.009 0.000 2.125 7 G CA -0.090 45.005 45.100 -0.008 0.000 1.637 7 G HN 0.252 8.541 8.290 -0.002 0.000 0.548 8 S N 4.843 120.539 115.700 -0.007 0.000 2.343 8 S HA -0.231 4.234 4.470 -0.009 0.000 0.219 8 S C 1.520 176.118 174.600 -0.003 0.000 1.033 8 S CA 2.154 60.351 58.200 -0.006 0.000 1.014 8 S CB 0.251 63.448 63.200 -0.005 0.000 0.915 8 S HN 0.105 8.411 8.310 -0.006 0.000 0.435 9 G N 0.013 108.811 108.800 -0.002 0.000 2.484 9 G HA2 -0.217 3.744 3.960 0.000 0.000 0.215 9 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.215 9 G C -0.527 174.375 174.900 0.002 0.000 1.219 9 G CA 0.122 45.222 45.100 -0.001 0.000 0.791 9 G HN 0.277 8.565 8.290 -0.003 0.000 0.550 10 E N 0.804 121.005 120.200 0.001 0.000 2.461 10 E HA -0.182 4.170 4.350 0.004 0.000 0.263 10 E C -0.302 176.306 176.600 0.014 0.000 1.143 10 E CA 0.492 56.896 56.400 0.006 0.000 0.994 10 E CB 0.396 30.099 29.700 0.005 0.000 0.973 10 E HN -0.010 8.349 8.360 -0.001 0.000 0.457 11 K N 0.985 121.405 120.400 0.034 0.000 2.168 11 K HA 0.077 4.427 4.320 0.050 0.000 0.258 11 K C -0.567 176.049 176.600 0.028 0.000 1.010 11 K CA -1.101 55.224 56.287 0.063 0.000 0.929 11 K CB 0.008 32.588 32.500 0.133 0.000 0.998 11 K HN 0.224 8.494 8.250 0.033 0.000 0.479 12 P HA -0.044 4.275 4.420 -0.168 0.000 0.230 12 P C -1.067 176.016 177.300 -0.362 0.000 1.158 12 P CA 1.049 63.994 63.100 -0.260 0.000 0.769 12 P CB 0.382 31.815 31.700 -0.445 0.000 0.807 13 Y N -1.119 119.237 120.300 0.094 0.000 2.334 13 Y HA 0.134 4.767 4.550 0.137 0.000 0.336 13 Y C -1.617 174.411 175.900 0.214 0.000 0.960 13 Y CA -0.662 57.529 58.100 0.153 0.000 1.164 13 Y CB 1.130 39.689 38.460 0.166 0.000 1.155 13 Y HN -0.262 8.080 8.280 0.197 0.057 0.478 14 K N 4.697 125.307 120.400 0.350 0.000 2.535 14 K HA 0.294 4.915 4.320 0.335 -0.100 0.250 14 K C -1.859 174.979 176.600 0.395 0.000 0.948 14 K CA -1.592 54.883 56.287 0.313 0.000 0.796 14 K CB 3.222 35.821 32.500 0.165 0.000 1.216 14 K HN 0.098 8.535 8.250 0.311 0.000 0.432 15 C N 6.335 125.922 119.300 0.479 0.000 2.592 15 C HA -0.081 4.859 4.460 0.800 0.000 0.408 15 C C -0.151 175.001 174.990 0.271 0.000 1.436 15 C CA 0.816 60.141 59.018 0.511 0.000 1.595 15 C CB 0.619 28.666 27.740 0.512 0.000 2.487 15 C HN 0.345 8.854 8.230 0.465 0.000 0.610 16 N N 7.394 126.306 118.700 0.353 0.000 2.455 16 N HA 0.039 4.855 4.740 0.126 0.000 0.258 16 N C -0.637 174.849 175.510 -0.039 0.000 1.158 16 N CA 1.051 54.223 53.050 0.202 0.000 0.893 16 N CB 0.124 38.800 38.487 0.314 0.000 1.173 16 N HN 0.476 9.278 8.380 0.703 0.000 0.503 17 E N -2.241 117.751 120.200 -0.348 0.000 2.444 17 E HA 0.127 4.201 4.350 -0.459 0.000 0.209 17 E C -0.411 175.882 176.600 -0.512 0.000 0.806 17 E CA 0.961 56.962 56.400 -0.665 0.000 1.240 17 E CB 1.482 30.298 29.700 -1.474 0.000 1.238 17 E HN 0.093 8.193 8.360 -0.260 0.104 0.591 18 C N -2.906 116.218 119.300 -0.294 0.000 2.904 18 C HA 0.517 4.905 4.460 -0.120 0.000 0.524 18 C C 0.805 175.787 174.990 -0.014 0.000 1.313 18 C CA -1.122 57.841 59.018 -0.091 0.000 2.614 18 C CB 2.628 30.441 27.740 0.122 0.000 3.335 18 C HN -0.409 7.694 8.230 -0.211 0.000 0.519 19 G N 1.725 110.538 108.800 0.021 0.000 2.330 19 G HA2 -0.176 3.873 3.960 0.029 0.000 0.125 19 G HA3 -0.176 3.785 3.960 0.002 0.000 0.125 19 G C -1.040 173.858 174.900 -0.004 0.000 1.060 19 G CA -0.332 44.778 45.100 0.017 0.000 0.743 19 G HN -0.028 8.293 8.290 0.052 0.000 0.480 20 K N -0.505 119.898 120.400 0.005 0.000 2.177 20 K HA 0.396 4.600 4.320 -0.194 0.000 0.238 20 K C -1.343 175.133 176.600 -0.207 0.000 1.015 20 K CA -1.515 54.668 56.287 -0.173 0.000 0.922 20 K CB 2.526 34.831 32.500 -0.324 0.000 1.127 20 K HN -0.134 8.173 8.250 0.094 0.000 0.469 21 V N 0.306 119.923 119.914 -0.494 0.000 2.733 21 V HA 0.178 4.382 4.120 -0.062 -0.121 0.306 21 V C -0.793 174.942 176.094 -0.598 0.000 1.084 21 V CA -0.939 61.168 62.300 -0.321 0.000 0.905 21 V CB 2.380 34.120 31.823 -0.139 0.000 1.010 21 V HN 0.122 7.910 8.190 -0.670 0.000 0.424 22 F N 4.985 124.987 119.950 0.087 0.000 2.611 22 F HA 0.440 4.984 4.527 0.029 0.000 0.324 22 F C -0.472 175.344 175.800 0.026 0.000 1.061 22 F CA -1.524 56.506 58.000 0.050 0.000 0.954 22 F CB 2.794 41.837 39.000 0.072 0.000 1.301 22 F HN 0.013 8.490 8.300 0.294 0.000 0.482 23 T N -0.402 114.214 114.554 0.104 0.000 2.939 23 T HA -0.096 4.305 4.350 0.085 0.000 0.254 23 T C 0.038 174.666 174.700 -0.119 0.000 1.041 23 T CA 1.281 63.381 62.100 0.001 0.000 1.142 23 T CB 0.232 69.059 68.868 -0.069 0.000 0.874 23 T HN 0.412 8.707 8.240 0.092 0.000 0.452 24 Q N -0.896 118.672 119.800 -0.386 0.000 2.252 24 Q HA 0.130 4.180 4.340 -0.483 0.000 0.256 24 Q C -0.414 175.170 176.000 -0.694 0.000 1.020 24 Q CA -1.942 53.537 55.803 -0.540 0.000 0.913 24 Q CB 1.175 29.582 28.738 -0.552 0.000 1.286 24 Q HN -0.381 7.596 8.270 -0.489 0.000 0.480 25 N N 0.916 119.153 118.700 -0.771 0.000 2.197 25 N HA -0.157 4.094 4.740 -0.816 0.000 0.184 25 N C 1.751 177.120 175.510 -0.235 0.000 1.030 25 N CA 2.993 55.657 53.050 -0.645 0.000 0.851 25 N CB 0.533 38.748 38.487 -0.454 0.000 1.003 25 N HN 0.270 8.290 8.380 -0.600 0.000 0.430 26 S N -0.427 115.205 115.700 -0.113 0.000 2.407 26 S HA -0.264 4.168 4.470 -0.064 0.000 0.235 26 S C 2.008 176.592 174.600 -0.028 0.000 1.036 26 S CA 2.822 61.004 58.200 -0.030 0.000 1.013 26 S CB -0.489 62.725 63.200 0.024 0.000 0.820 26 S HN 0.468 8.700 8.310 -0.130 0.000 0.476 27 H N -0.465 118.464 119.070 -0.235 0.000 2.326 27 H HA -0.194 4.234 4.556 -0.214 0.000 0.301 27 H C 2.288 177.203 175.328 -0.688 0.000 1.081 27 H CA 2.747 58.603 56.048 -0.320 0.000 1.334 27 H CB -0.116 29.540 29.762 -0.177 0.000 1.385 27 H HN 0.047 8.422 8.280 0.209 0.031 0.504 28 L N -0.088 120.780 121.223 -0.591 0.000 1.976 28 L HA -0.309 3.056 4.340 -1.625 0.000 0.209 28 L C 1.331 178.147 176.870 -0.090 0.000 1.071 28 L CA 3.393 57.868 54.840 -0.609 0.000 0.746 28 L CB -0.645 41.410 42.059 -0.006 0.000 0.890 28 L HN -0.617 7.351 8.230 -0.321 0.070 0.432 29 T N -1.541 112.968 114.554 -0.075 0.000 2.653 29 T HA -0.587 3.665 4.350 -0.164 0.000 0.268 29 T C 2.107 176.812 174.700 0.008 0.000 1.035 29 T CA 4.854 66.909 62.100 -0.075 0.000 1.154 29 T CB -0.355 68.446 68.868 -0.111 0.000 0.862 29 T HN -0.146 8.028 8.240 -0.111 0.000 0.441 30 N N 0.014 118.689 118.700 -0.042 0.000 2.058 30 N HA -0.346 4.385 4.740 -0.015 0.000 0.191 30 N C 2.231 177.764 175.510 0.038 0.000 1.037 30 N CA 2.943 55.978 53.050 -0.025 0.000 0.848 30 N CB -0.046 38.392 38.487 -0.082 0.000 1.021 30 N HN -0.719 7.600 8.380 -0.096 0.004 0.422 31 H N 2.332 121.351 119.070 -0.085 0.000 2.267 31 H HA -0.405 4.135 4.556 -0.027 0.000 0.291 31 H C 1.935 177.313 175.328 0.083 0.000 1.094 31 H CA 3.998 60.035 56.048 -0.019 0.000 1.227 31 H CB -0.209 29.537 29.762 -0.028 0.000 1.351 31 H HN -0.162 8.082 8.280 -0.059 0.000 0.483 32 W N -2.434 118.725 121.300 -0.234 0.000 2.258 32 W HA -0.414 4.198 4.660 -0.080 0.000 0.302 32 W C 2.286 178.703 176.519 -0.170 0.000 1.241 32 W CA 4.634 61.888 57.345 -0.151 0.000 1.246 32 W CB -0.951 28.507 29.460 -0.003 0.000 1.134 32 W HN -0.298 8.167 8.180 0.476 0.000 0.531 33 R N -2.116 118.423 120.500 0.064 0.000 2.113 33 R HA -0.381 3.998 4.340 0.065 0.000 0.244 33 R C 2.252 178.514 176.300 -0.064 0.000 1.142 33 R CA 2.851 58.961 56.100 0.016 0.000 0.953 33 R CB -0.341 29.959 30.300 -0.000 0.000 0.860 33 R HN -0.059 8.106 8.270 0.090 0.160 0.438 34 I N -6.467 113.987 120.570 -0.193 0.000 2.335 34 I HA -0.361 3.735 4.170 -0.123 0.000 0.251 34 I C 0.704 176.673 176.117 -0.247 0.000 1.129 34 I CA 2.648 63.808 61.300 -0.234 0.000 1.402 34 I CB -0.729 37.089 38.000 -0.304 0.000 1.069 34 I HN -0.021 7.964 8.210 -0.229 0.088 0.424 35 H N -2.342 116.605 119.070 -0.204 0.000 2.372 35 H HA -0.016 4.443 4.556 -0.161 0.000 0.301 35 H C 1.525 176.808 175.328 -0.075 0.000 1.065 35 H CA 1.503 57.439 56.048 -0.187 0.000 1.364 35 H CB 0.782 30.330 29.762 -0.356 0.000 1.406 35 H HN -0.258 7.629 8.280 -0.406 0.150 0.521 36 T N -0.742 113.875 114.554 0.105 0.000 3.474 36 T HA -0.139 4.271 4.350 0.099 0.000 0.270 36 T C 0.175 174.903 174.700 0.048 0.000 1.079 36 T CA 0.882 63.039 62.100 0.096 0.000 1.110 36 T CB -1.321 67.624 68.868 0.128 0.000 1.087 36 T HN -0.401 7.820 8.240 0.102 0.080 0.784 37 G N 7.035 115.856 108.800 0.036 0.000 2.568 37 G HA2 -0.317 3.655 3.960 0.020 0.000 0.222 37 G HA3 -0.317 3.655 3.960 0.019 0.000 0.222 37 G C -1.599 173.305 174.900 0.006 0.000 1.321 37 G CA -0.137 44.975 45.100 0.020 0.000 0.893 37 G HN -0.427 7.861 8.290 0.042 0.027 0.569 38 E N 0.205 120.406 120.200 0.002 0.000 2.372 38 E HA -0.313 4.035 4.350 -0.004 0.000 0.254 38 E C -1.406 175.192 176.600 -0.004 0.000 1.102 38 E CA 0.441 56.838 56.400 -0.006 0.000 0.740 38 E CB -0.862 28.827 29.700 -0.018 0.000 1.292 38 E HN 0.198 8.561 8.360 0.005 0.000 0.394 39 K N -4.618 115.783 120.400 0.001 0.000 3.244 39 K HA -0.265 4.057 4.320 0.004 0.000 0.270 39 K C -2.060 174.543 176.600 0.004 0.000 1.016 39 K CA 0.173 56.461 56.287 0.002 0.000 0.754 39 K CB -1.644 30.857 32.500 0.001 0.000 1.326 39 K HN 0.063 8.315 8.250 0.003 0.000 0.465 40 P HA -0.067 4.362 4.420 0.015 0.000 0.234 40 P C -0.418 176.888 177.300 0.011 0.000 1.167 40 P CA 0.544 63.652 63.100 0.013 0.000 0.763 40 P CB 0.236 31.947 31.700 0.018 0.000 0.835 41 S N 0.001 115.706 115.700 0.008 0.000 2.592 41 S HA 0.086 4.561 4.470 0.007 0.000 0.305 41 S C -0.184 174.419 174.600 0.006 0.000 1.118 41 S CA -0.390 57.814 58.200 0.007 0.000 1.075 41 S CB -0.763 62.441 63.200 0.006 0.000 1.107 41 S HN -0.387 7.847 8.310 0.007 0.080 0.503 42 G N 5.246 114.050 108.800 0.006 0.000 2.490 42 G HA2 0.173 4.136 3.960 0.004 0.000 0.308 42 G HA3 0.173 4.136 3.960 0.005 0.000 0.308 42 G C -3.136 171.767 174.900 0.006 0.000 1.286 42 G CA -0.150 44.954 45.100 0.005 0.000 0.825 42 G HN -0.777 7.517 8.290 0.007 0.000 0.479 43 P HA 0.106 4.529 4.420 0.005 0.000 0.271 43 P C -0.651 176.653 177.300 0.008 0.000 1.233 43 P CA -0.315 62.788 63.100 0.005 0.000 0.764 43 P CB 0.607 32.310 31.700 0.004 0.000 0.825 44 S N 2.892 118.597 115.700 0.008 0.000 2.558 44 S HA -0.140 4.340 4.470 0.016 0.000 0.293 44 S C 0.747 175.354 174.600 0.012 0.000 1.292 44 S CA 0.015 58.222 58.200 0.012 0.000 1.063 44 S CB 0.645 63.851 63.200 0.009 0.000 0.831 44 S HN 0.015 8.328 8.310 0.006 0.000 0.499 45 S N 5.394 121.104 115.700 0.017 0.000 2.412 45 S HA 0.079 4.556 4.470 0.010 0.000 0.223 45 S C 0.117 174.725 174.600 0.014 0.000 1.048 45 S CA -0.006 58.203 58.200 0.015 0.000 0.954 45 S CB 0.423 63.633 63.200 0.017 0.000 0.840 45 S HN 0.453 8.777 8.310 0.024 0.000 0.503 46 G N 0.000 108.813 108.800 0.022 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 46 G CA 0.000 45.111 45.100 0.017 0.000 0.502 46 G HN 0.000 8.309 8.290 0.032 0.000 0.925