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 2eox_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTDS KSYNCNECGK AFTRIFHLTR HQKIHTRKSG PSSG 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 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.119 115.818 115.700 -0.001 0.000 3.812 2 S HA -0.164 4.305 4.470 -0.001 0.000 0.341 2 S C 0.290 174.889 174.600 -0.002 0.000 1.057 2 S CA -0.169 58.030 58.200 -0.001 0.000 1.015 2 S CB 0.274 63.473 63.200 -0.001 0.000 0.893 2 S HN 0.045 8.354 8.310 -0.001 0.000 0.476 3 S N -0.302 115.397 115.700 -0.002 0.000 2.359 3 S HA -0.125 4.344 4.470 -0.002 0.000 0.224 3 S C 0.833 175.432 174.600 -0.002 0.000 1.035 3 S CA 1.184 59.383 58.200 -0.002 0.000 1.018 3 S CB 0.458 63.657 63.200 -0.002 0.000 0.876 3 S HN 0.165 8.474 8.310 -0.002 0.000 0.448 4 G N -1.456 107.342 108.800 -0.002 0.000 2.291 4 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.249 4 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.249 4 G C -1.574 173.325 174.900 -0.002 0.000 1.340 4 G CA -0.685 44.413 45.100 -0.002 0.000 1.017 4 G HN -0.299 7.990 8.290 -0.002 0.000 0.470 5 S N -1.082 114.616 115.700 -0.003 0.000 2.607 5 S HA 0.350 4.819 4.470 -0.003 0.000 0.273 5 S C -1.594 173.004 174.600 -0.004 0.000 1.148 5 S CA -0.533 57.666 58.200 -0.003 0.000 0.833 5 S CB 0.951 64.149 63.200 -0.003 0.000 1.130 5 S HN -0.071 8.237 8.310 -0.003 0.000 0.470 6 S N 1.528 117.226 115.700 -0.004 0.000 2.599 6 S HA 0.886 5.353 4.470 -0.005 0.000 0.294 6 S C -1.636 172.960 174.600 -0.006 0.000 1.094 6 S CA -1.093 57.104 58.200 -0.005 0.000 0.931 6 S CB 2.511 65.707 63.200 -0.005 0.000 1.093 6 S HN 0.408 8.716 8.310 -0.004 0.000 0.488 7 G N 0.490 109.286 108.800 -0.007 0.000 2.486 7 G HA2 -0.141 3.814 3.960 -0.009 0.000 0.220 7 G HA3 -0.141 3.815 3.960 -0.007 0.000 0.220 7 G C -1.582 173.313 174.900 -0.009 0.000 1.313 7 G CA -0.573 44.522 45.100 -0.008 0.000 1.187 7 G HN 0.108 8.394 8.290 -0.007 0.000 0.599 8 T N 0.670 115.217 114.554 -0.012 0.000 2.924 8 T HA 0.264 4.607 4.350 -0.012 0.000 0.291 8 T C -1.219 173.470 174.700 -0.018 0.000 1.045 8 T CA -0.988 61.104 62.100 -0.014 0.000 1.015 8 T CB 1.193 70.053 68.868 -0.014 0.000 1.103 8 T HN -0.232 8.000 8.240 -0.012 0.000 0.496 9 D N 2.841 123.229 120.400 -0.021 0.000 2.479 9 D HA 0.172 4.792 4.640 -0.033 0.000 0.246 9 D C -1.146 175.133 176.300 -0.035 0.000 1.336 9 D CA -0.022 53.961 54.000 -0.029 0.000 0.967 9 D CB 1.064 41.849 40.800 -0.025 0.000 1.275 9 D HN 0.116 8.475 8.370 -0.018 0.000 0.577 10 S N 0.876 116.548 115.700 -0.047 0.000 2.640 10 S HA 0.175 4.620 4.470 -0.042 0.000 0.320 10 S C 0.134 174.680 174.600 -0.089 0.000 1.097 10 S CA -0.465 57.704 58.200 -0.052 0.000 1.092 10 S CB 1.226 64.402 63.200 -0.039 0.000 0.988 10 S HN -0.008 8.272 8.310 -0.049 0.000 0.470 11 K N 6.339 126.677 120.400 -0.103 0.000 2.477 11 K HA -0.181 3.981 4.320 -0.263 0.000 0.275 11 K C -0.918 175.542 176.600 -0.234 0.000 1.054 11 K CA 0.971 57.139 56.287 -0.198 0.000 1.135 11 K CB 0.140 32.563 32.500 -0.128 0.000 0.854 11 K HN 0.377 8.586 8.250 -0.069 0.000 0.484 12 S N 3.705 119.164 115.700 -0.400 0.000 2.550 12 S HA 0.100 4.473 4.470 -0.162 0.000 0.274 12 S C -1.456 172.967 174.600 -0.296 0.000 1.110 12 S CA -0.169 57.876 58.200 -0.260 0.000 1.013 12 S CB 1.376 64.510 63.200 -0.110 0.000 1.152 12 S HN -0.054 7.933 8.310 -0.539 0.000 0.450 13 Y N 3.972 124.315 120.300 0.072 0.000 2.383 13 Y HA 0.064 4.657 4.550 0.072 0.000 0.344 13 Y C -1.702 174.292 175.900 0.156 0.000 0.986 13 Y CA -1.092 57.066 58.100 0.096 0.000 1.175 13 Y CB 0.426 38.938 38.460 0.087 0.000 1.152 13 Y HN 0.283 8.635 8.280 0.120 0.000 0.511 14 N N 1.526 120.366 118.700 0.234 0.000 2.258 14 N HA 0.437 5.473 4.740 0.249 -0.147 0.299 14 N C -1.301 174.331 175.510 0.203 0.000 1.047 14 N CA -1.262 51.902 53.050 0.191 0.000 0.814 14 N CB 2.434 40.958 38.487 0.061 0.000 1.413 14 N HN 0.132 8.619 8.380 0.178 0.000 0.478 15 C N 3.235 122.692 119.300 0.261 0.000 2.610 15 C HA -0.026 4.573 4.460 0.232 0.000 0.382 15 C C 1.007 176.082 174.990 0.142 0.000 1.287 15 C CA 0.201 59.372 59.018 0.255 0.000 1.640 15 C CB -1.059 26.937 27.740 0.426 0.000 2.335 15 C HN 0.723 9.033 8.230 0.294 0.097 0.577 16 N N 8.727 127.479 118.700 0.086 0.000 2.434 16 N HA -0.056 4.709 4.740 0.041 0.000 0.196 16 N C -0.292 175.220 175.510 0.003 0.000 1.183 16 N CA 1.574 54.647 53.050 0.039 0.000 0.849 16 N CB -0.563 37.938 38.487 0.024 0.000 0.992 16 N HN 0.602 9.036 8.380 0.089 0.000 0.460 17 E N -0.812 119.382 120.200 -0.011 0.000 2.244 17 E HA 0.043 4.318 4.350 -0.126 0.000 0.196 17 E C -0.172 176.432 176.600 0.006 0.000 0.939 17 E CA 1.487 57.803 56.400 -0.139 0.000 0.884 17 E CB 0.167 29.513 29.700 -0.590 0.000 0.850 17 E HN 0.173 8.446 8.360 0.057 0.121 0.481 18 C N -4.426 114.978 119.300 0.172 0.000 2.426 18 C HA 0.592 5.151 4.460 0.165 0.000 0.436 18 C C 0.501 175.557 174.990 0.110 0.000 1.380 18 C CA -0.569 58.574 59.018 0.209 0.000 2.446 18 C CB 2.911 30.866 27.740 0.359 0.000 2.794 18 C HN 0.083 8.445 8.230 0.220 0.000 0.559 19 G N 2.927 111.785 108.800 0.096 0.000 2.678 19 G HA2 -0.237 3.798 3.960 0.021 0.000 0.175 19 G HA3 -0.237 3.731 3.960 0.013 0.000 0.175 19 G C -1.983 172.889 174.900 -0.048 0.000 1.078 19 G CA -0.197 44.916 45.100 0.022 0.000 0.864 19 G HN -0.167 8.215 8.290 0.153 0.000 0.521 20 K N 0.740 121.088 120.400 -0.087 0.000 2.507 20 K HA 0.331 4.462 4.320 -0.315 0.000 0.252 20 K C -2.131 174.195 176.600 -0.457 0.000 0.943 20 K CA -0.981 55.103 56.287 -0.337 0.000 0.808 20 K CB 3.003 35.200 32.500 -0.504 0.000 1.142 20 K HN -0.694 7.562 8.250 0.010 0.000 0.426 21 A N 6.237 128.773 122.820 -0.473 0.000 2.290 21 A HA 0.185 4.430 4.320 -0.126 0.000 0.310 21 A C -1.140 176.131 177.584 -0.521 0.000 1.202 21 A CA -0.588 51.258 52.037 -0.319 0.000 0.837 21 A CB 1.049 19.957 19.000 -0.152 0.000 1.139 21 A HN 0.416 8.320 8.150 -0.411 0.000 0.509 22 F N 3.685 123.640 119.950 0.009 0.000 2.613 22 F HA 0.382 4.929 4.527 0.033 0.000 0.342 22 F C 0.933 176.788 175.800 0.091 0.000 1.066 22 F CA -1.025 56.996 58.000 0.035 0.000 1.002 22 F CB 2.592 41.584 39.000 -0.013 0.000 1.319 22 F HN 0.575 9.018 8.300 0.238 0.000 0.495 23 T N 1.175 115.905 114.554 0.293 0.000 2.866 23 T HA 0.064 4.520 4.350 0.176 0.000 0.250 23 T C 0.852 175.695 174.700 0.238 0.000 1.033 23 T CA 1.818 64.037 62.100 0.199 0.000 1.145 23 T CB 0.556 69.495 68.868 0.118 0.000 0.866 23 T HN 0.536 8.987 8.240 0.351 0.000 0.434 24 R N -0.836 119.724 120.500 0.100 0.000 2.602 24 R HA 0.262 4.675 4.340 0.121 0.000 0.237 24 R C 0.222 176.342 176.300 -0.301 0.000 1.219 24 R CA -0.530 55.551 56.100 -0.032 0.000 1.121 24 R CB 0.967 31.182 30.300 -0.142 0.000 1.408 24 R HN -0.238 8.060 8.270 0.046 0.000 0.559 25 I N -0.087 120.160 120.570 -0.540 0.000 3.265 25 I HA 0.129 3.734 4.170 -0.942 0.000 0.282 25 I C 0.166 176.070 176.117 -0.354 0.000 1.207 25 I CA 0.978 61.819 61.300 -0.766 0.000 1.449 25 I CB 0.547 37.997 38.000 -0.916 0.000 1.121 25 I HN 0.017 8.050 8.210 -0.296 0.000 0.442 26 F N -1.087 118.745 119.950 -0.197 0.000 2.456 26 F HA -0.007 4.443 4.527 -0.128 0.000 0.298 26 F C 1.124 176.878 175.800 -0.076 0.000 1.104 26 F CA 2.220 60.150 58.000 -0.117 0.000 1.435 26 F CB -1.619 37.337 39.000 -0.074 0.000 1.078 26 F HN -0.279 7.990 8.300 -0.053 0.000 0.546 27 H N 0.349 118.724 119.070 -1.157 0.000 2.395 27 H HA -0.151 3.990 4.556 -0.692 0.000 0.299 27 H C 0.707 175.524 175.328 -0.851 0.000 1.070 27 H CA 2.209 57.702 56.048 -0.925 0.000 1.356 27 H CB -0.101 29.152 29.762 -0.848 0.000 1.401 27 H HN -0.383 7.196 8.280 -1.117 0.031 0.524 28 L N -3.098 117.590 121.223 -0.893 0.000 2.095 28 L HA -0.057 3.144 4.340 -1.898 0.000 0.204 28 L C 1.238 177.866 176.870 -0.404 0.000 1.080 28 L CA 2.059 56.298 54.840 -1.002 0.000 0.759 28 L CB 0.676 42.419 42.059 -0.527 0.000 0.914 28 L HN -0.251 7.591 8.230 -0.647 0.000 0.439 29 T N -0.020 114.383 114.554 -0.252 0.000 2.833 29 T HA -0.370 3.931 4.350 -0.081 0.000 0.269 29 T C 1.294 175.946 174.700 -0.081 0.000 1.054 29 T CA 3.980 66.013 62.100 -0.111 0.000 1.135 29 T CB -0.330 68.502 68.868 -0.061 0.000 0.869 29 T HN -0.379 7.692 8.240 -0.282 0.000 0.466 30 R N -1.943 118.504 120.500 -0.088 0.000 2.323 30 R HA -0.074 4.259 4.340 -0.012 0.000 0.198 30 R C 0.789 177.057 176.300 -0.054 0.000 0.988 30 R CA 1.409 57.490 56.100 -0.031 0.000 1.041 30 R CB -0.361 29.969 30.300 0.051 0.000 0.926 30 R HN -0.637 7.534 8.270 -0.136 0.018 0.476 31 H N 0.593 119.528 119.070 -0.226 0.000 2.516 31 H HA 0.118 4.583 4.556 -0.152 0.000 0.284 31 H C 1.321 176.592 175.328 -0.094 0.000 0.999 31 H CA 2.217 58.149 56.048 -0.193 0.000 1.303 31 H CB 1.283 30.862 29.762 -0.306 0.000 1.452 31 H HN -0.253 7.728 8.280 -0.133 0.220 0.530 32 Q N -0.083 119.592 119.800 -0.207 0.000 2.508 32 Q HA -0.284 4.008 4.340 -0.081 0.000 0.214 32 Q C 1.500 177.427 176.000 -0.123 0.000 0.979 32 Q CA 2.620 58.353 55.803 -0.118 0.000 0.911 32 Q CB -0.830 27.913 28.738 0.008 0.000 0.969 32 Q HN -0.436 7.784 8.270 -0.082 0.000 0.504 33 K N -2.009 118.304 120.400 -0.145 0.000 2.097 33 K HA -0.275 4.010 4.320 -0.058 0.000 0.206 33 K C 1.570 178.100 176.600 -0.117 0.000 1.049 33 K CA 2.822 59.052 56.287 -0.095 0.000 0.933 33 K CB -0.494 31.966 32.500 -0.068 0.000 0.717 33 K HN -0.004 8.063 8.250 -0.154 0.090 0.442 34 I N -7.770 112.668 120.570 -0.220 0.000 2.761 34 I HA -0.216 3.877 4.170 -0.129 0.000 0.261 34 I C 0.750 176.744 176.117 -0.205 0.000 1.198 34 I CA 1.605 62.773 61.300 -0.219 0.000 1.482 34 I CB 0.166 37.998 38.000 -0.279 0.000 1.100 34 I HN -0.740 7.266 8.210 -0.315 0.016 0.445 35 H N -1.295 117.670 119.070 -0.174 0.000 2.284 35 H HA -0.072 4.429 4.556 -0.091 0.000 0.304 35 H C 0.929 176.214 175.328 -0.071 0.000 1.069 35 H CA 2.002 57.980 56.048 -0.117 0.000 1.327 35 H CB 0.299 29.984 29.762 -0.129 0.000 1.387 35 H HN -0.449 7.522 8.280 -0.269 0.148 0.498 36 T N 0.094 114.690 114.554 0.070 0.000 2.940 36 T HA -0.172 4.195 4.350 0.029 0.000 0.309 36 T C -0.048 174.658 174.700 0.009 0.000 1.056 36 T CA 1.441 63.557 62.100 0.027 0.000 1.137 36 T CB 0.792 69.665 68.868 0.008 0.000 0.976 36 T HN -0.473 7.805 8.240 0.064 0.000 0.547 37 R N 2.992 123.497 120.500 0.008 0.000 3.018 37 R HA 0.357 4.696 4.340 -0.002 0.000 0.243 37 R C -1.155 175.145 176.300 0.001 0.000 1.315 37 R CA -1.205 54.897 56.100 0.003 0.000 1.039 37 R CB 1.723 32.027 30.300 0.006 0.000 1.315 37 R HN -0.097 8.179 8.270 0.010 0.000 0.492 38 K N 0.054 120.454 120.400 -0.000 0.000 2.395 38 K HA 0.336 4.656 4.320 -0.001 0.000 0.247 38 K C -1.689 174.911 176.600 -0.000 0.000 0.973 38 K CA -1.089 55.198 56.287 -0.001 0.000 0.828 38 K CB 1.632 34.131 32.500 -0.002 0.000 1.272 38 K HN 0.098 8.347 8.250 -0.001 0.000 0.439 39 S N -0.948 114.751 115.700 -0.000 0.000 2.513 39 S HA 0.287 4.758 4.470 0.000 0.000 0.299 39 S C -0.387 174.213 174.600 -0.000 0.000 1.087 39 S CA -0.349 57.851 58.200 0.000 0.000 1.012 39 S CB 1.372 64.572 63.200 0.000 0.000 1.044 39 S HN 0.176 8.486 8.310 -0.001 0.000 0.485 40 G N 2.190 110.990 108.800 -0.000 0.000 3.858 40 G HA2 0.027 3.986 3.960 -0.000 0.000 0.114 40 G HA3 0.027 3.986 3.960 -0.000 0.000 0.114 40 G C -2.638 172.262 174.900 -0.000 0.000 1.120 40 G CA 0.664 45.764 45.100 -0.000 0.000 1.226 40 G HN 0.185 8.475 8.290 0.000 0.000 0.471 41 P HA 0.317 4.737 4.420 0.000 0.000 0.271 41 P C -0.194 177.106 177.300 0.000 0.000 1.216 41 P CA -0.515 62.585 63.100 0.000 0.000 0.771 41 P CB 0.889 32.589 31.700 0.000 0.000 0.864 42 S N 1.696 117.397 115.700 0.001 0.000 2.335 42 S HA -0.262 4.209 4.470 0.001 0.000 0.216 42 S C 2.133 176.734 174.600 0.001 0.000 1.032 42 S CA 1.844 60.044 58.200 0.001 0.000 1.000 42 S CB 0.319 63.520 63.200 0.001 0.000 0.928 42 S HN 0.256 8.566 8.310 0.000 0.000 0.434 43 S N 1.718 117.419 115.700 0.001 0.000 2.412 43 S HA -0.213 4.258 4.470 0.001 0.000 0.246 43 S C 1.049 175.650 174.600 0.001 0.000 1.073 43 S CA 1.495 59.696 58.200 0.001 0.000 1.186 43 S CB -0.286 62.914 63.200 0.001 0.000 1.084 43 S HN 0.095 8.406 8.310 0.001 0.000 0.434 44 G N 0.000 108.801 108.800 0.001 0.000 0.000 44 G HA2 0.000 nan 3.960 nan 0.000 0.000 44 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 44 G CA 0.000 45.101 45.100 0.001 0.000 0.000 44 G HN 0.000 8.290 8.290 0.001 0.000 0.000