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 2ytr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYKCNECGK AFSQTSKLAR HQRIHTGEKP 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 3.095 118.791 115.700 -0.007 0.000 2.537 2 S HA 0.137 4.602 4.470 -0.008 0.000 0.275 2 S C -0.271 174.323 174.600 -0.011 0.000 1.272 2 S CA -0.510 57.685 58.200 -0.009 0.000 1.050 2 S CB 1.045 64.240 63.200 -0.009 0.000 0.961 2 S HN -0.128 8.178 8.310 -0.007 0.000 0.496 3 S N 4.579 120.272 115.700 -0.012 0.000 2.465 3 S HA -0.114 4.349 4.470 -0.013 0.000 0.307 3 S C 0.402 174.990 174.600 -0.020 0.000 1.187 3 S CA 0.788 58.980 58.200 -0.014 0.000 1.141 3 S CB -0.293 62.899 63.200 -0.014 0.000 1.108 3 S HN 0.408 8.711 8.310 -0.011 0.000 0.525 4 G N 5.248 114.036 108.800 -0.020 0.000 2.860 4 G HA2 -0.305 3.641 3.960 -0.023 0.000 0.553 4 G HA3 -0.305 3.636 3.960 -0.033 0.000 0.553 4 G C -1.424 173.462 174.900 -0.024 0.000 1.439 4 G CA -0.696 44.388 45.100 -0.025 0.000 0.879 4 G HN -0.061 8.219 8.290 -0.016 0.000 0.545 5 S N -0.660 115.024 115.700 -0.027 0.000 2.474 5 S HA 0.140 4.599 4.470 -0.018 0.000 0.320 5 S C -0.587 173.997 174.600 -0.027 0.000 1.067 5 S CA -0.394 57.793 58.200 -0.023 0.000 1.127 5 S CB 0.433 63.622 63.200 -0.018 0.000 0.971 5 S HN -0.149 8.142 8.310 -0.031 0.000 0.472 6 S N 8.267 123.953 115.700 -0.024 0.000 2.539 6 S HA 0.195 4.649 4.470 -0.028 0.000 0.235 6 S C 0.118 174.709 174.600 -0.015 0.000 1.326 6 S CA 0.245 58.430 58.200 -0.025 0.000 1.183 6 S CB 0.665 63.847 63.200 -0.031 0.000 1.073 6 S HN 0.491 8.788 8.310 -0.020 0.000 0.480 7 G N 3.624 112.418 108.800 -0.010 0.000 2.735 7 G HA2 0.122 4.079 3.960 -0.005 0.000 0.192 7 G HA3 0.122 4.081 3.960 -0.003 0.000 0.192 7 G C -0.956 173.944 174.900 -0.001 0.000 1.547 7 G CA -0.299 44.798 45.100 -0.005 0.000 1.080 7 G HN 0.200 8.483 8.290 -0.011 0.000 0.569 8 T N -2.914 111.641 114.554 0.003 0.000 2.912 8 T HA 0.219 4.573 4.350 0.006 0.000 0.288 8 T C -0.640 174.068 174.700 0.012 0.000 1.030 8 T CA -0.346 61.758 62.100 0.006 0.000 1.020 8 T CB 1.310 70.181 68.868 0.006 0.000 1.056 8 T HN -0.300 7.942 8.240 0.003 0.000 0.480 9 G N 2.649 111.460 108.800 0.017 0.000 2.534 9 G HA2 -0.127 3.847 3.960 0.023 0.000 0.142 9 G HA3 -0.127 3.850 3.960 0.027 0.000 0.142 9 G C -2.266 172.656 174.900 0.037 0.000 1.178 9 G CA -0.039 45.076 45.100 0.026 0.000 1.037 9 G HN 0.072 8.371 8.290 0.016 0.000 0.474 10 E N 3.454 123.687 120.200 0.055 0.000 2.267 10 E HA 0.197 4.583 4.350 0.061 0.000 0.248 10 E C -1.374 175.301 176.600 0.124 0.000 0.899 10 E CA -0.425 56.023 56.400 0.080 0.000 0.764 10 E CB 0.884 30.640 29.700 0.094 0.000 1.227 10 E HN 0.094 8.487 8.360 0.055 0.000 0.421 11 K N 3.218 123.684 120.400 0.109 0.000 3.135 11 K HA 0.575 5.025 4.320 0.217 0.000 0.210 11 K C -0.798 175.887 176.600 0.142 0.000 1.176 11 K CA -2.742 53.635 56.287 0.150 0.000 1.064 11 K CB -1.445 31.108 32.500 0.088 0.000 1.009 11 K HN 0.236 8.530 8.250 0.073 0.000 0.472 12 P HA -0.100 4.297 4.420 -0.038 0.000 0.230 12 P C -0.742 176.480 177.300 -0.130 0.000 1.158 12 P CA 1.311 64.374 63.100 -0.061 0.000 0.769 12 P CB -0.117 31.470 31.700 -0.190 0.000 0.807 13 Y N -2.657 117.682 120.300 0.065 0.000 2.676 13 Y HA 0.054 4.630 4.550 0.043 0.000 0.331 13 Y C -0.301 175.692 175.900 0.154 0.000 1.128 13 Y CA -1.203 56.939 58.100 0.071 0.000 1.360 13 Y CB -1.218 37.269 38.460 0.045 0.000 1.176 13 Y HN -0.222 8.260 8.280 0.442 0.063 0.518 14 K N -1.864 118.682 120.400 0.243 0.000 2.202 14 K HA 0.130 4.879 4.320 0.447 -0.162 0.264 14 K C -0.353 176.393 176.600 0.243 0.000 1.010 14 K CA -1.216 55.233 56.287 0.269 0.000 0.940 14 K CB 0.665 33.236 32.500 0.118 0.000 0.983 14 K HN -0.766 7.455 8.250 0.142 0.115 0.475 15 C N 4.785 124.286 119.300 0.335 0.000 2.667 15 C HA -0.108 4.488 4.460 0.228 0.000 0.392 15 C C 0.535 175.603 174.990 0.130 0.000 1.332 15 C CA 1.734 60.908 59.018 0.260 0.000 1.594 15 C CB -1.643 26.316 27.740 0.365 0.000 2.345 15 C HN 0.279 8.659 8.230 0.429 0.108 0.594 16 N N 6.998 125.741 118.700 0.071 0.000 2.520 16 N HA -0.194 4.560 4.740 0.025 0.000 0.185 16 N C 0.440 175.941 175.510 -0.015 0.000 1.068 16 N CA 2.295 55.357 53.050 0.020 0.000 0.911 16 N CB 0.087 38.575 38.487 0.001 0.000 0.961 16 N HN 0.692 9.117 8.380 0.074 0.000 0.446 17 E N -1.344 118.824 120.200 -0.055 0.000 2.011 17 E HA -0.139 4.116 4.350 -0.158 0.000 0.191 17 E C 0.598 177.167 176.600 -0.051 0.000 0.980 17 E CA 1.999 58.285 56.400 -0.191 0.000 0.814 17 E CB 0.411 29.683 29.700 -0.713 0.000 0.775 17 E HN 0.176 8.465 8.360 -0.010 0.064 0.454 18 C N -5.141 114.225 119.300 0.108 0.000 2.541 18 C HA 0.367 4.909 4.460 0.137 0.000 0.284 18 C C 0.820 175.872 174.990 0.105 0.000 1.341 18 C CA -0.553 58.576 59.018 0.185 0.000 1.732 18 C CB 2.117 30.075 27.740 0.364 0.000 2.126 18 C HN 0.198 8.547 8.230 0.198 0.000 0.505 19 G N 1.152 110.011 108.800 0.099 0.000 2.468 19 G HA2 -0.257 3.854 3.960 0.044 0.000 0.143 19 G HA3 -0.257 3.718 3.960 0.024 0.000 0.143 19 G C -1.480 173.401 174.900 -0.030 0.000 1.065 19 G CA -0.325 44.797 45.100 0.037 0.000 0.776 19 G HN -0.344 8.040 8.290 0.156 0.000 0.486 20 K N 0.363 120.713 120.400 -0.083 0.000 2.183 20 K HA 0.247 4.378 4.320 -0.315 0.000 0.274 20 K C -1.639 174.650 176.600 -0.519 0.000 1.009 20 K CA -2.141 53.911 56.287 -0.391 0.000 0.888 20 K CB 2.050 34.125 32.500 -0.708 0.000 1.078 20 K HN -0.466 7.799 8.250 0.025 0.000 0.459 21 A N 5.972 128.504 122.820 -0.480 0.000 2.260 21 A HA 0.104 4.393 4.320 -0.051 0.000 0.308 21 A C -1.472 175.850 177.584 -0.436 0.000 1.254 21 A CA -0.452 51.419 52.037 -0.276 0.000 0.874 21 A CB 0.949 19.880 19.000 -0.115 0.000 1.153 21 A HN 0.400 8.307 8.150 -0.406 0.000 0.527 22 F N 2.602 122.546 119.950 -0.011 0.000 2.518 22 F HA 0.260 4.771 4.527 -0.027 0.000 0.338 22 F C 0.246 176.042 175.800 -0.008 0.000 1.065 22 F CA -2.401 55.589 58.000 -0.017 0.000 1.012 22 F CB 1.655 40.641 39.000 -0.022 0.000 1.297 22 F HN -0.044 8.520 8.300 0.439 0.000 0.489 23 S N -0.704 115.101 115.700 0.176 0.000 2.395 23 S HA -0.088 4.419 4.470 0.062 0.000 0.225 23 S C 0.115 174.723 174.600 0.014 0.000 1.027 23 S CA 1.828 60.072 58.200 0.073 0.000 0.965 23 S CB 0.222 63.447 63.200 0.043 0.000 0.812 23 S HN 0.263 8.698 8.310 0.209 0.000 0.482 24 Q N -3.696 116.096 119.800 -0.015 0.000 2.882 24 Q HA 0.276 4.444 4.340 -0.286 0.000 0.315 24 Q C -0.527 175.325 176.000 -0.248 0.000 1.004 24 Q CA -1.079 54.615 55.803 -0.181 0.000 0.777 24 Q CB 1.688 30.339 28.738 -0.144 0.000 1.506 24 Q HN -0.539 7.766 8.270 0.057 0.000 0.489 25 T N 0.827 115.141 114.554 -0.400 0.000 2.770 25 T HA -0.200 4.011 4.350 -0.231 0.000 0.263 25 T C 1.634 176.219 174.700 -0.192 0.000 1.039 25 T CA 4.340 66.264 62.100 -0.294 0.000 1.142 25 T CB -0.051 68.664 68.868 -0.256 0.000 0.868 25 T HN 0.379 8.346 8.240 -0.455 0.000 0.435 26 S N 1.627 117.236 115.700 -0.152 0.000 2.392 26 S HA -0.314 4.101 4.470 -0.092 0.000 0.232 26 S C 1.744 176.270 174.600 -0.122 0.000 1.041 26 S CA 3.526 61.661 58.200 -0.107 0.000 1.026 26 S CB -0.853 62.303 63.200 -0.074 0.000 0.845 26 S HN 0.258 8.472 8.310 -0.160 0.000 0.465 27 K N 0.158 120.480 120.400 -0.131 0.000 2.025 27 K HA -0.153 4.148 4.320 -0.030 0.000 0.207 27 K C 2.431 178.759 176.600 -0.452 0.000 1.049 27 K CA 2.419 58.642 56.287 -0.107 0.000 0.933 27 K CB -0.766 31.782 32.500 0.080 0.000 0.714 27 K HN 0.118 8.283 8.250 -0.119 0.014 0.438 28 L N -1.055 119.647 121.223 -0.869 0.000 1.990 28 L HA -0.354 1.836 4.340 -3.584 0.000 0.213 28 L C 1.278 177.804 176.870 -0.575 0.000 1.072 28 L CA 3.212 57.163 54.840 -1.482 0.000 0.755 28 L CB -0.503 41.084 42.059 -0.787 0.000 0.889 28 L HN -0.882 6.945 8.230 -0.543 0.077 0.432 29 A N -0.682 121.972 122.820 -0.276 0.000 1.859 29 A HA -0.491 3.791 4.320 -0.064 0.000 0.217 29 A C 1.479 179.027 177.584 -0.060 0.000 1.198 29 A CA 3.456 55.428 52.037 -0.108 0.000 0.629 29 A CB -0.862 18.095 19.000 -0.072 0.000 0.830 29 A HN -0.113 7.876 8.150 -0.267 0.000 0.446 30 R N -3.547 116.915 120.500 -0.062 0.000 2.244 30 R HA -0.390 3.942 4.340 -0.013 0.000 0.252 30 R C 1.059 177.381 176.300 0.037 0.000 1.177 30 R CA 2.614 58.708 56.100 -0.010 0.000 1.004 30 R CB -0.379 29.923 30.300 0.003 0.000 0.873 30 R HN -0.430 7.784 8.270 -0.094 0.000 0.469 31 H N -3.155 115.879 119.070 -0.059 0.000 2.388 31 H HA 0.067 4.653 4.556 0.050 0.000 0.304 31 H C 2.293 177.635 175.328 0.022 0.000 1.049 31 H CA 2.350 58.420 56.048 0.037 0.000 1.371 31 H CB 1.067 30.969 29.762 0.234 0.000 1.436 31 H HN -0.467 7.630 8.280 0.018 0.194 0.544 32 Q N 0.352 120.244 119.800 0.154 0.000 2.376 32 Q HA -0.359 4.206 4.340 0.376 0.000 0.211 32 Q C 2.593 178.606 176.000 0.022 0.000 0.986 32 Q CA 3.013 58.922 55.803 0.176 0.000 0.886 32 Q CB -0.503 28.333 28.738 0.163 0.000 0.927 32 Q HN 0.351 8.548 8.270 0.168 0.173 0.457 33 R N -0.838 119.634 120.500 -0.046 0.000 2.152 33 R HA -0.241 4.089 4.340 -0.015 0.000 0.232 33 R C 1.990 178.232 176.300 -0.097 0.000 1.117 33 R CA 1.659 57.729 56.100 -0.050 0.000 0.981 33 R CB -1.080 29.193 30.300 -0.045 0.000 0.870 33 R HN -0.294 7.878 8.270 -0.041 0.074 0.451 34 I N -5.046 115.388 120.570 -0.226 0.000 3.291 34 I HA -0.039 4.029 4.170 -0.170 0.000 0.279 34 I C 0.426 176.380 176.117 -0.273 0.000 1.294 34 I CA 1.335 62.468 61.300 -0.278 0.000 1.428 34 I CB -0.892 36.858 38.000 -0.415 0.000 1.070 34 I HN 0.119 7.994 8.210 -0.310 0.149 0.478 35 H N -0.853 118.162 119.070 -0.092 0.000 2.553 35 H HA 0.105 4.641 4.556 -0.033 0.000 0.276 35 H C 1.280 176.596 175.328 -0.021 0.000 0.979 35 H CA 1.585 57.610 56.048 -0.038 0.000 1.268 35 H CB 0.968 30.727 29.762 -0.005 0.000 1.450 35 H HN -0.044 7.976 8.280 -0.085 0.209 0.527 36 T N -0.671 113.935 114.554 0.087 0.000 3.098 36 T HA -0.170 4.214 4.350 0.056 0.000 0.266 36 T C 0.848 175.564 174.700 0.027 0.000 1.145 36 T CA 1.668 63.797 62.100 0.048 0.000 1.092 36 T CB 0.179 69.063 68.868 0.027 0.000 0.908 36 T HN -0.775 7.501 8.240 0.060 0.000 0.526 37 G N 0.208 109.018 108.800 0.016 0.000 2.160 37 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.251 37 G HA3 -0.277 3.691 3.960 0.013 0.000 0.251 37 G C -0.423 174.475 174.900 -0.004 0.000 1.008 37 G CA 0.796 45.898 45.100 0.005 0.000 0.724 37 G HN -0.032 8.193 8.290 0.012 0.072 0.514 38 E N 0.143 120.337 120.200 -0.010 0.000 2.057 38 E HA -0.074 4.272 4.350 -0.006 0.000 0.190 38 E C -0.016 176.573 176.600 -0.017 0.000 0.969 38 E CA 1.388 57.782 56.400 -0.011 0.000 0.812 38 E CB 1.000 30.694 29.700 -0.010 0.000 0.777 38 E HN -0.262 8.058 8.360 -0.013 0.032 0.455 39 K N 0.390 120.773 120.400 -0.027 0.000 2.380 39 K HA -0.007 4.299 4.320 -0.023 0.000 0.267 39 K C -1.701 174.883 176.600 -0.026 0.000 0.990 39 K CA -1.125 55.145 56.287 -0.030 0.000 0.946 39 K CB -0.253 32.221 32.500 -0.044 0.000 0.937 39 K HN -0.250 7.979 8.250 -0.034 0.000 0.491 40 P HA -0.003 4.408 4.420 -0.014 0.000 0.269 40 P C -0.672 176.616 177.300 -0.020 0.000 1.263 40 P CA -0.146 62.943 63.100 -0.017 0.000 0.813 40 P CB -0.211 31.481 31.700 -0.013 0.000 0.868 41 S N 3.859 119.547 115.700 -0.019 0.000 2.572 41 S HA -0.117 4.335 4.470 -0.029 0.000 0.267 41 S C 0.573 175.164 174.600 -0.015 0.000 1.361 41 S CA 0.718 58.906 58.200 -0.021 0.000 1.009 41 S CB 1.314 64.504 63.200 -0.015 0.000 0.888 41 S HN 0.025 8.325 8.310 -0.016 0.000 0.553 42 G N 1.973 110.764 108.800 -0.015 0.000 2.825 42 G HA2 0.151 4.106 3.960 -0.008 0.000 0.191 42 G HA3 0.151 4.105 3.960 -0.010 0.000 0.191 42 G C -2.063 172.833 174.900 -0.007 0.000 1.708 42 G CA 0.077 45.171 45.100 -0.010 0.000 0.813 42 G HN 0.221 8.501 8.290 -0.018 0.000 0.799 43 P HA 0.134 4.553 4.420 -0.002 0.000 0.274 43 P C -0.995 176.305 177.300 -0.001 0.000 1.260 43 P CA -0.814 62.284 63.100 -0.003 0.000 0.793 43 P CB 0.789 32.488 31.700 -0.002 0.000 1.048 44 S N -0.083 115.618 115.700 0.002 0.000 2.422 44 S HA 0.005 4.478 4.470 0.005 0.000 0.283 44 S C -0.422 174.183 174.600 0.008 0.000 1.163 44 S CA 0.186 58.389 58.200 0.005 0.000 1.054 44 S CB 0.027 63.230 63.200 0.006 0.000 0.967 44 S HN -0.040 8.271 8.310 0.002 0.000 0.499 45 S N 6.221 121.927 115.700 0.010 0.000 2.614 45 S HA 0.214 4.695 4.470 0.018 0.000 0.275 45 S C -0.068 174.550 174.600 0.028 0.000 1.161 45 S CA 0.076 58.286 58.200 0.016 0.000 0.969 45 S CB 1.200 64.406 63.200 0.010 0.000 1.059 45 S HN 0.266 8.581 8.310 0.009 0.000 0.482 46 G N 0.000 108.823 108.800 0.038 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.988 3.960 0.047 0.000 0.244 46 G CA 0.000 45.132 45.100 0.053 0.000 0.502 46 G HN 0.000 8.310 8.290 0.034 0.000 0.925