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 2ytq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAGE KPYGCSECGK AFSSKSYLII HMRTHSGEKP 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 0.553 116.249 115.700 -0.007 0.000 2.472 2 S HA 0.236 4.701 4.470 -0.008 0.000 0.303 2 S C -0.828 173.767 174.600 -0.009 0.000 1.099 2 S CA -0.431 57.764 58.200 -0.008 0.000 1.077 2 S CB 0.826 64.020 63.200 -0.009 0.000 1.031 2 S HN -0.039 8.267 8.310 -0.007 0.000 0.487 3 S N 5.194 120.889 115.700 -0.009 0.000 2.737 3 S HA 0.183 4.647 4.470 -0.010 0.000 0.269 3 S C -0.312 174.281 174.600 -0.011 0.000 1.150 3 S CA 0.203 58.398 58.200 -0.009 0.000 1.077 3 S CB 0.463 63.658 63.200 -0.008 0.000 1.075 3 S HN 0.351 8.656 8.310 -0.009 0.000 0.476 4 G N 3.804 112.596 108.800 -0.013 0.000 2.541 4 G HA2 -0.169 3.782 3.960 -0.015 0.000 0.208 4 G HA3 -0.169 3.783 3.960 -0.013 0.000 0.208 4 G C -0.801 174.089 174.900 -0.018 0.000 1.191 4 G CA -0.664 44.427 45.100 -0.015 0.000 1.217 4 G HN 0.174 8.456 8.290 -0.014 0.000 0.566 5 S N 1.481 117.171 115.700 -0.017 0.000 2.571 5 S HA -0.237 4.220 4.470 -0.023 0.000 0.298 5 S C 1.533 176.121 174.600 -0.020 0.000 1.280 5 S CA 0.121 58.309 58.200 -0.020 0.000 1.052 5 S CB 0.502 63.692 63.200 -0.018 0.000 0.799 5 S HN 0.098 8.398 8.310 -0.016 0.000 0.501 6 S N 5.120 120.806 115.700 -0.024 0.000 2.355 6 S HA -0.212 4.245 4.470 -0.022 0.000 0.222 6 S C 0.996 175.584 174.600 -0.019 0.000 1.031 6 S CA 1.222 59.408 58.200 -0.023 0.000 0.993 6 S CB 0.864 64.047 63.200 -0.027 0.000 0.859 6 S HN 0.590 8.885 8.310 -0.026 0.000 0.453 7 G N 0.542 109.331 108.800 -0.019 0.000 3.426 7 G HA2 -0.167 3.784 3.960 -0.015 0.000 0.196 7 G HA3 -0.167 3.784 3.960 -0.015 0.000 0.196 7 G C -0.094 174.796 174.900 -0.017 0.000 1.763 7 G CA -0.503 44.587 45.100 -0.016 0.000 1.210 7 G HN -0.402 7.875 8.290 -0.021 0.000 0.472 8 A N 2.955 125.764 122.820 -0.017 0.000 2.840 8 A HA 0.286 4.597 4.320 -0.015 0.000 0.269 8 A C -0.368 177.204 177.584 -0.021 0.000 1.439 8 A CA -0.670 51.356 52.037 -0.017 0.000 1.083 8 A CB -1.466 17.525 19.000 -0.014 0.000 1.019 8 A HN 0.221 8.360 8.150 -0.017 0.000 0.607 9 G N -1.093 107.693 108.800 -0.024 0.000 3.277 9 G HA2 -0.207 3.735 3.960 -0.031 0.000 0.684 9 G HA3 -0.207 3.734 3.960 -0.032 0.000 0.684 9 G C -0.549 174.328 174.900 -0.038 0.000 0.923 9 G CA -0.641 44.440 45.100 -0.031 0.000 0.779 9 G HN -0.653 7.511 8.290 -0.022 0.112 0.508 10 E N 2.164 122.338 120.200 -0.043 0.000 2.425 10 E HA -0.170 4.153 4.350 -0.045 0.000 0.258 10 E C 0.025 176.583 176.600 -0.069 0.000 1.151 10 E CA 0.268 56.637 56.400 -0.050 0.000 0.958 10 E CB 0.840 30.510 29.700 -0.049 0.000 0.968 10 E HN -0.019 8.317 8.360 -0.040 0.000 0.451 11 K N 2.458 122.814 120.400 -0.072 0.000 2.218 11 K HA 0.153 4.403 4.320 -0.117 0.000 0.276 11 K C -0.933 175.563 176.600 -0.174 0.000 1.022 11 K CA -1.538 54.686 56.287 -0.104 0.000 0.946 11 K CB -0.076 32.400 32.500 -0.040 0.000 1.000 11 K HN 0.139 8.353 8.250 -0.060 0.000 0.468 12 P HA -0.093 4.173 4.420 -0.257 0.000 0.226 12 P C -0.549 176.510 177.300 -0.402 0.000 1.153 12 P CA 1.056 63.881 63.100 -0.457 0.000 0.777 12 P CB 0.371 31.645 31.700 -0.710 0.000 0.794 13 Y N -0.019 120.317 120.300 0.059 0.000 2.958 13 Y HA 0.180 4.796 4.550 0.109 0.000 0.336 13 Y C -1.940 174.017 175.900 0.094 0.000 1.160 13 Y CA -2.554 55.613 58.100 0.113 0.000 1.292 13 Y CB -1.764 36.801 38.460 0.176 0.000 1.306 13 Y HN -0.264 7.746 8.280 -0.372 0.046 0.547 14 G N 0.560 109.438 108.800 0.130 0.000 2.675 14 G HA2 0.192 4.225 3.960 -0.056 0.000 0.297 14 G HA3 0.192 4.136 3.960 -0.027 0.000 0.297 14 G C -2.287 172.636 174.900 0.037 0.000 1.399 14 G CA -0.982 44.130 45.100 0.019 0.000 0.981 14 G HN -0.369 7.984 8.290 0.105 0.000 0.519 15 C N 5.294 124.619 119.300 0.043 0.000 2.642 15 C HA -0.081 4.441 4.460 0.103 0.000 0.420 15 C C 0.164 175.148 174.990 -0.010 0.000 1.349 15 C CA 0.819 59.880 59.018 0.072 0.000 1.821 15 C CB 0.355 28.198 27.740 0.171 0.000 2.637 15 C HN 0.491 8.702 8.230 -0.031 0.000 0.605 16 S N 6.028 121.710 115.700 -0.031 0.000 2.514 16 S HA 0.008 4.461 4.470 -0.028 0.000 0.223 16 S C 0.759 175.322 174.600 -0.063 0.000 1.046 16 S CA 2.315 60.492 58.200 -0.038 0.000 0.914 16 S CB 0.693 63.877 63.200 -0.026 0.000 0.807 16 S HN 0.549 8.838 8.310 -0.034 0.000 0.497 17 E N 0.375 120.478 120.200 -0.161 0.000 2.065 17 E HA -0.245 4.045 4.350 -0.101 0.000 0.201 17 E C 0.994 177.577 176.600 -0.028 0.000 1.016 17 E CA 2.284 58.558 56.400 -0.210 0.000 0.818 17 E CB 0.002 29.241 29.700 -0.768 0.000 0.749 17 E HN 0.140 8.381 8.360 -0.198 0.000 0.453 18 C N -5.656 113.665 119.300 0.034 0.000 2.735 18 C HA 0.282 4.824 4.460 0.137 0.000 0.444 18 C C 0.691 175.729 174.990 0.080 0.000 1.331 18 C CA -0.500 58.613 59.018 0.159 0.000 2.225 18 C CB 2.335 30.282 27.740 0.345 0.000 2.917 18 C HN -0.459 7.742 8.230 -0.049 0.000 0.567 19 G N 2.208 111.035 108.800 0.044 0.000 2.798 19 G HA2 -0.244 3.873 3.960 -0.039 0.000 0.167 19 G HA3 -0.244 3.710 3.960 -0.011 0.000 0.167 19 G C -1.885 172.965 174.900 -0.083 0.000 1.082 19 G CA -0.248 44.840 45.100 -0.020 0.000 0.905 19 G HN -0.184 8.141 8.290 0.059 0.000 0.514 20 K N -0.126 120.168 120.400 -0.176 0.000 2.426 20 K HA 0.317 4.430 4.320 -0.346 0.000 0.254 20 K C -1.860 174.220 176.600 -0.866 0.000 0.936 20 K CA -1.438 54.576 56.287 -0.455 0.000 0.801 20 K CB 2.808 35.025 32.500 -0.473 0.000 1.139 20 K HN -0.722 7.458 8.250 -0.116 0.000 0.424 21 A N 4.545 126.874 122.820 -0.818 0.000 2.269 21 A HA 0.593 4.710 4.320 -0.551 -0.128 0.319 21 A C -0.952 175.995 177.584 -1.062 0.000 1.110 21 A CA -1.107 50.501 52.037 -0.715 0.000 0.847 21 A CB 1.851 20.677 19.000 -0.289 0.000 1.161 21 A HN 0.274 8.080 8.150 -0.574 0.000 0.497 22 F N -2.144 117.869 119.950 0.106 0.000 2.596 22 F HA 0.135 4.715 4.527 0.088 0.000 0.311 22 F C -1.191 174.696 175.800 0.144 0.000 1.116 22 F CA -0.920 57.159 58.000 0.131 0.000 0.957 22 F CB 4.000 43.139 39.000 0.232 0.000 1.250 22 F HN -0.168 8.139 8.300 0.013 0.000 0.444 23 S N 1.455 117.286 115.700 0.219 0.000 2.768 23 S HA 0.031 4.643 4.470 0.237 0.000 0.246 23 S C -0.888 173.769 174.600 0.095 0.000 1.006 23 S CA 0.129 58.424 58.200 0.159 0.000 1.075 23 S CB -0.732 62.503 63.200 0.059 0.000 0.786 23 S HN 0.061 8.467 8.310 0.161 0.000 0.468 24 S N -0.140 115.585 115.700 0.040 0.000 2.550 24 S HA -0.007 4.320 4.470 -0.238 0.000 0.274 24 S C -0.585 173.753 174.600 -0.437 0.000 1.110 24 S CA -0.308 57.778 58.200 -0.191 0.000 1.013 24 S CB 2.419 65.558 63.200 -0.102 0.000 1.152 24 S HN -0.955 7.341 8.310 0.179 0.122 0.450 25 K N 5.546 125.269 120.400 -1.128 0.000 2.015 25 K HA -0.383 3.264 4.320 -1.121 0.000 0.220 25 K C 1.585 177.996 176.600 -0.315 0.000 1.055 25 K CA 3.694 59.389 56.287 -0.986 0.000 0.951 25 K CB -0.327 31.719 32.500 -0.755 0.000 0.725 25 K HN 0.592 8.046 8.250 -1.326 0.000 0.449 26 S N -2.102 113.473 115.700 -0.208 0.000 2.381 26 S HA -0.330 4.088 4.470 -0.087 0.000 0.230 26 S C 1.882 176.434 174.600 -0.081 0.000 1.052 26 S CA 3.487 61.628 58.200 -0.098 0.000 1.068 26 S CB -0.509 62.657 63.200 -0.056 0.000 0.918 26 S HN 0.156 8.323 8.310 -0.238 0.000 0.448 27 Y N 0.959 121.122 120.300 -0.227 0.000 2.097 27 Y HA -0.377 4.029 4.550 -0.241 0.000 0.282 27 Y C 1.503 177.114 175.900 -0.482 0.000 1.152 27 Y CA 3.194 61.114 58.100 -0.301 0.000 1.136 27 Y CB -0.078 38.225 38.460 -0.262 0.000 0.975 27 Y HN -0.646 7.556 8.280 0.022 0.092 0.498 28 L N -0.367 120.655 121.223 -0.335 0.000 2.013 28 L HA -0.452 3.347 4.340 -0.901 0.000 0.212 28 L C 1.452 178.221 176.870 -0.168 0.000 1.073 28 L CA 3.253 57.908 54.840 -0.307 0.000 0.753 28 L CB -0.733 41.431 42.059 0.175 0.000 0.890 28 L HN -0.434 7.654 8.230 -0.117 0.072 0.432 29 I N -1.324 119.178 120.570 -0.113 0.000 2.118 29 I HA -0.672 3.489 4.170 -0.016 0.000 0.241 29 I C 2.055 178.104 176.117 -0.113 0.000 1.070 29 I CA 4.525 65.783 61.300 -0.070 0.000 1.327 29 I CB -0.255 37.710 38.000 -0.059 0.000 1.034 29 I HN -0.660 7.480 8.210 -0.112 0.002 0.405 30 I N -2.188 118.261 120.570 -0.201 0.000 2.264 30 I HA -0.636 3.438 4.170 -0.159 0.000 0.248 30 I C 1.845 177.822 176.117 -0.233 0.000 1.111 30 I CA 3.904 65.067 61.300 -0.230 0.000 1.382 30 I CB -0.463 37.346 38.000 -0.319 0.000 1.060 30 I HN -0.735 7.337 8.210 -0.229 0.000 0.418 31 H N 0.269 119.099 119.070 -0.400 0.000 2.395 31 H HA -0.237 4.169 4.556 -0.250 0.000 0.299 31 H C 2.426 177.753 175.328 -0.002 0.000 1.070 31 H CA 3.405 59.295 56.048 -0.264 0.000 1.356 31 H CB 0.508 30.028 29.762 -0.403 0.000 1.401 31 H HN -0.537 7.415 8.280 -0.354 0.117 0.524 32 M N -1.466 118.172 119.600 0.063 0.000 2.358 32 M HA -0.235 4.419 4.480 0.291 0.000 0.264 32 M C 2.127 178.439 176.300 0.021 0.000 1.064 32 M CA 0.763 56.137 55.300 0.123 0.000 1.093 32 M CB -1.750 30.913 32.600 0.104 0.000 1.401 32 M HN 0.210 8.448 8.290 0.056 0.086 0.440 33 R N -2.295 118.166 120.500 -0.064 0.000 2.127 33 R HA -0.311 4.002 4.340 -0.045 0.000 0.238 33 R C 0.973 177.208 176.300 -0.108 0.000 1.134 33 R CA 2.634 58.687 56.100 -0.078 0.000 0.975 33 R CB -0.258 29.984 30.300 -0.097 0.000 0.865 33 R HN -0.510 7.550 8.270 -0.086 0.159 0.447 34 T N -6.266 108.167 114.554 -0.202 0.000 3.273 34 T HA 0.107 4.343 4.350 -0.190 0.000 0.254 34 T C -0.560 173.907 174.700 -0.389 0.000 1.002 34 T CA 0.151 62.083 62.100 -0.280 0.000 0.913 34 T CB 0.070 68.727 68.868 -0.352 0.000 1.056 34 T HN -0.590 7.478 8.240 -0.248 0.024 0.576 35 H N 1.088 120.087 119.070 -0.118 0.000 2.573 35 H HA 0.201 4.718 4.556 -0.065 0.000 0.236 35 H C 0.004 175.309 175.328 -0.038 0.000 0.907 35 H CA 1.177 57.182 56.048 -0.070 0.000 1.058 35 H CB 3.009 32.741 29.762 -0.051 0.000 1.417 35 H HN 0.094 8.175 8.280 -0.028 0.183 0.425 36 S N 0.851 116.605 115.700 0.090 0.000 2.573 36 S HA -0.096 4.407 4.470 0.055 0.000 0.277 36 S C 0.612 175.223 174.600 0.018 0.000 1.346 36 S CA 1.403 59.631 58.200 0.046 0.000 1.034 36 S CB 0.734 63.951 63.200 0.027 0.000 0.879 36 S HN -0.562 7.799 8.310 0.085 0.000 0.528 37 G N 3.247 112.056 108.800 0.015 0.000 2.870 37 G HA2 0.205 4.163 3.960 -0.003 0.000 0.299 37 G HA3 0.205 4.169 3.960 0.006 0.000 0.299 37 G C -1.561 173.342 174.900 0.004 0.000 1.324 37 G CA 0.106 45.209 45.100 0.005 0.000 0.808 37 G HN -0.120 8.182 8.290 0.020 0.000 0.535 38 E N -1.552 118.649 120.200 0.001 0.000 2.572 38 E HA 0.038 4.390 4.350 0.002 0.000 0.220 38 E C -0.408 176.193 176.600 0.002 0.000 0.945 38 E CA 0.252 56.653 56.400 0.001 0.000 1.070 38 E CB 0.498 30.196 29.700 -0.002 0.000 1.090 38 E HN 0.221 8.580 8.360 -0.001 0.000 0.506 39 K N -0.296 120.106 120.400 0.003 0.000 2.422 39 K HA 0.409 4.731 4.320 0.003 0.000 0.251 39 K C -1.665 174.938 176.600 0.007 0.000 0.933 39 K CA -2.276 54.013 56.287 0.004 0.000 0.798 39 K CB 1.176 33.677 32.500 0.002 0.000 1.238 39 K HN -0.528 7.724 8.250 0.003 0.000 0.428 40 P HA -0.041 4.386 4.420 0.011 0.000 0.223 40 P C -0.559 176.747 177.300 0.009 0.000 1.151 40 P CA 0.784 63.889 63.100 0.009 0.000 0.787 40 P CB 0.693 32.398 31.700 0.007 0.000 0.788 41 S N -1.470 114.234 115.700 0.007 0.000 2.739 41 S HA 0.191 4.666 4.470 0.009 0.000 0.306 41 S C -0.850 173.753 174.600 0.005 0.000 1.115 41 S CA -1.088 57.116 58.200 0.007 0.000 0.985 41 S CB 1.533 64.736 63.200 0.005 0.000 1.133 41 S HN -0.660 7.611 8.310 0.006 0.043 0.541 42 G N 0.790 109.593 108.800 0.005 0.000 3.678 42 G HA2 0.308 4.269 3.960 0.001 0.000 0.344 42 G HA3 0.308 4.270 3.960 0.003 0.000 0.344 42 G C -1.910 172.990 174.900 0.000 0.000 1.450 42 G CA -1.333 43.769 45.100 0.002 0.000 1.078 42 G HN 0.082 8.375 8.290 0.005 0.000 0.474 43 P HA 0.116 4.536 4.420 -0.001 0.000 0.271 43 P C -1.141 176.157 177.300 -0.003 0.000 1.233 43 P CA -0.194 62.905 63.100 -0.002 0.000 0.764 43 P CB 0.761 32.460 31.700 -0.002 0.000 0.825 44 S N 3.062 118.761 115.700 -0.003 0.000 2.558 44 S HA 0.253 4.720 4.470 -0.005 0.000 0.238 44 S C 0.658 175.256 174.600 -0.003 0.000 1.183 44 S CA -0.006 58.191 58.200 -0.004 0.000 1.185 44 S CB 0.218 63.416 63.200 -0.004 0.000 1.003 44 S HN 0.089 8.398 8.310 -0.002 0.000 0.478 45 S N 0.705 116.403 115.700 -0.003 0.000 2.631 45 S HA 0.099 4.568 4.470 -0.002 0.000 0.217 45 S C 0.671 175.269 174.600 -0.003 0.000 0.958 45 S CA 0.321 58.520 58.200 -0.003 0.000 0.920 45 S CB 0.124 63.322 63.200 -0.002 0.000 0.776 45 S HN 0.080 8.388 8.310 -0.003 0.000 0.517 46 G N 0.000 108.797 108.800 -0.004 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 46 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 46 G HN 0.000 8.192 8.290 -0.005 0.095 0.925