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 1s4g_1_A DATA FIRST_RESID 1 DATA SEQUENCE DQEScKGRcT EGFNVDKKcQ cDELcSYYQS ccTDYTAEcK PQVTRGDVFT DATA SEQUENCE M 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 D HA 0.000 4.604 4.640 -0.060 0.000 0.175 1 D C 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 1 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 2 Q N 0.450 120.262 119.800 0.020 0.000 2.046 2 Q HA -0.282 4.070 4.340 0.020 0.000 0.200 2 Q C 1.507 177.521 176.000 0.023 0.000 0.975 2 Q CA 2.361 58.185 55.803 0.034 0.000 0.836 2 Q CB 0.590 29.374 28.738 0.077 0.000 0.896 2 Q HN 0.097 8.389 8.270 0.035 0.000 0.428 3 E N -0.761 119.458 120.200 0.032 0.000 2.023 3 E HA -0.184 4.178 4.350 0.021 0.000 0.196 3 E C -0.501 176.098 176.600 -0.001 0.000 1.003 3 E CA 1.786 58.197 56.400 0.019 0.000 0.809 3 E CB -0.098 29.618 29.700 0.026 0.000 0.755 3 E HN 0.295 8.686 8.360 0.052 0.000 0.449 4 S N -3.810 111.879 115.700 -0.019 0.000 2.570 4 S HA 0.101 4.564 4.470 -0.011 0.000 0.270 4 S C -1.941 172.630 174.600 -0.049 0.000 1.149 4 S CA -0.630 57.555 58.200 -0.024 0.000 0.837 4 S CB 2.061 65.248 63.200 -0.021 0.000 1.124 4 S HN -0.697 7.595 8.310 -0.031 0.000 0.465 5 c N 3.921 122.503 118.600 -0.031 0.000 2.773 5 c HA -0.098 4.448 4.570 -0.041 0.000 0.442 5 c C -1.538 172.507 174.090 -0.075 0.000 1.028 5 c CA 0.099 56.408 56.329 -0.032 0.000 1.164 5 c CB -2.908 39.607 42.510 0.008 0.000 1.593 5 c HN 0.418 8.642 8.230 -0.011 0.000 0.557 6 K N 1.971 122.235 120.400 -0.227 0.000 2.466 6 K HA 0.729 4.753 4.320 -0.679 -0.111 0.260 6 K C -0.175 175.999 176.600 -0.711 0.000 1.011 6 K CA -1.367 54.532 56.287 -0.647 0.000 0.871 6 K CB 3.457 35.566 32.500 -0.653 0.000 1.404 6 K HN -0.274 7.913 8.250 -0.188 -0.050 0.450 7 G N 1.319 109.323 108.800 -1.326 0.000 2.720 7 G HA2 -0.494 3.381 3.960 -0.401 0.000 0.293 7 G HA3 -0.494 3.265 3.960 -0.335 0.000 0.293 7 G C 0.315 175.159 174.900 -0.094 0.000 1.256 7 G CA 1.213 46.005 45.100 -0.514 0.000 0.974 7 G HN 0.039 6.363 8.290 -3.277 0.000 0.551 8 R N 3.039 123.507 120.500 -0.053 0.000 2.081 8 R HA -0.240 4.135 4.340 0.058 0.000 0.235 8 R C 0.646 176.979 176.300 0.055 0.000 1.131 8 R CA 2.198 58.312 56.100 0.023 0.000 0.960 8 R CB 0.421 30.723 30.300 0.003 0.000 0.856 8 R HN -0.192 8.177 8.270 -0.094 -0.156 0.436 9 c N 0.341 118.951 118.600 0.018 0.000 2.662 9 c HA 0.004 4.613 4.570 0.064 0.000 0.402 9 c C 0.430 174.634 174.090 0.189 0.000 1.397 9 c CA 0.904 57.268 56.329 0.059 0.000 1.575 9 c CB -1.446 41.072 42.510 0.014 0.000 2.406 9 c HN -0.016 8.529 8.230 -0.039 -0.337 0.609 10 T N 8.410 123.099 114.554 0.224 0.000 2.857 10 T HA -0.254 4.406 4.350 0.517 0.000 0.266 10 T C 1.639 176.489 174.700 0.249 0.000 1.048 10 T CA 3.934 66.207 62.100 0.289 0.000 1.139 10 T CB 0.089 69.032 68.868 0.125 0.000 0.874 10 T HN 0.378 8.702 8.240 0.140 0.000 0.455 11 E N 1.103 121.397 120.200 0.156 0.000 2.049 11 E HA -0.231 4.162 4.350 0.072 0.000 0.198 11 E C 1.451 178.128 176.600 0.128 0.000 1.007 11 E CA 2.635 59.097 56.400 0.103 0.000 0.809 11 E CB -0.783 28.958 29.700 0.069 0.000 0.749 11 E HN 0.157 8.592 8.360 0.126 0.000 0.450 12 G N -2.584 106.313 108.800 0.163 0.000 3.440 12 G HA2 0.003 4.027 3.960 0.107 0.000 0.263 12 G HA3 0.003 4.088 3.960 0.100 -0.065 0.263 12 G C -1.462 173.593 174.900 0.259 0.000 1.236 12 G CA -0.206 44.982 45.100 0.146 0.000 0.927 12 G HN -0.363 8.020 8.290 0.155 0.000 0.530 13 F N -1.511 118.442 119.950 0.004 0.000 3.215 13 F HA 0.356 4.886 4.527 0.004 0.000 0.326 13 F C -3.308 172.494 175.800 0.003 0.000 1.189 13 F CA -1.785 56.217 58.000 0.004 0.000 0.905 13 F CB 1.083 40.085 39.000 0.004 0.000 1.485 13 F HN -0.561 7.875 8.300 0.368 0.085 0.508 14 N N -0.175 118.190 118.700 -0.558 0.000 2.416 14 N HA 0.027 4.418 4.740 -0.580 0.000 0.276 14 N C -1.496 173.540 175.510 -0.790 0.000 1.261 14 N CA -0.422 52.272 53.050 -0.594 0.000 0.790 14 N CB 1.971 40.320 38.487 -0.229 0.000 1.554 14 N HN -0.102 8.064 8.380 -0.356 0.000 0.481 15 V N -0.009 119.589 119.914 -0.527 0.000 4.394 15 V HA -0.253 3.727 4.120 -0.234 0.000 0.413 15 V C -1.118 174.701 176.094 -0.458 0.000 0.674 15 V CA 0.518 62.606 62.300 -0.353 0.000 1.706 15 V CB -0.082 31.637 31.823 -0.174 0.000 2.080 15 V HN 0.310 8.259 8.190 -0.402 0.000 0.482 16 D N 4.463 124.672 120.400 -0.317 0.000 2.767 16 D HA -0.029 4.515 4.640 -0.159 0.000 0.231 16 D C -0.519 175.834 176.300 0.087 0.000 1.105 16 D CA -0.407 53.521 54.000 -0.119 0.000 1.024 16 D CB -1.038 39.721 40.800 -0.069 0.000 1.123 16 D HN 0.283 8.501 8.370 -0.253 0.000 0.470 17 K N 0.422 120.928 120.400 0.177 0.000 2.273 17 K HA 0.212 4.595 4.320 0.106 0.000 0.287 17 K C 0.375 177.114 176.600 0.232 0.000 1.089 17 K CA -0.543 55.846 56.287 0.169 0.000 0.909 17 K CB 0.183 32.759 32.500 0.127 0.000 1.123 17 K HN -0.193 8.115 8.250 0.215 0.071 0.473 18 K N 2.686 123.176 120.400 0.150 0.000 2.288 18 K HA -0.173 4.329 4.320 0.157 -0.087 0.201 18 K C -0.428 176.207 176.600 0.058 0.000 1.048 18 K CA 1.733 58.089 56.287 0.114 0.000 0.956 18 K CB 0.068 32.615 32.500 0.078 0.000 0.746 18 K HN 0.451 8.768 8.250 0.110 0.000 0.461 19 c N 0.924 119.566 118.600 0.071 0.000 2.349 19 c HA 0.017 4.604 4.570 0.029 0.000 0.348 19 c C -0.695 173.425 174.090 0.049 0.000 1.223 19 c CA -0.262 56.103 56.329 0.060 0.000 1.746 19 c CB -1.127 41.454 42.510 0.120 0.000 2.360 19 c HN 0.010 8.152 8.230 0.083 0.138 0.533 20 Q N 8.606 128.401 119.800 -0.009 0.000 2.389 20 Q HA -0.011 4.370 4.340 0.068 0.000 0.201 20 Q C 0.008 175.990 176.000 -0.029 0.000 0.956 20 Q CA 2.622 58.424 55.803 -0.002 0.000 0.871 20 Q CB 2.087 30.768 28.738 -0.096 0.000 0.990 20 Q HN 0.800 9.414 8.270 -0.058 -0.379 0.554 21 c N -5.061 113.493 118.600 -0.076 0.000 3.671 21 c HA 0.115 4.633 4.570 -0.085 0.000 0.401 21 c C -0.919 173.084 174.090 -0.145 0.000 1.507 21 c CA 0.958 57.233 56.329 -0.091 0.000 2.037 21 c CB 0.637 43.106 42.510 -0.068 0.000 2.457 21 c HN 0.181 8.865 8.230 -0.104 -0.516 0.471 22 D N 0.402 120.715 120.400 -0.145 0.000 2.099 22 D HA -0.051 4.420 4.640 -0.283 0.000 0.278 22 D C 1.177 177.346 176.300 -0.218 0.000 1.140 22 D CA 2.686 56.571 54.000 -0.192 0.000 0.894 22 D CB 0.549 41.304 40.800 -0.076 0.000 0.945 22 D HN -0.108 8.189 8.370 -0.121 0.000 0.338 23 E N -5.187 114.944 120.200 -0.115 0.000 4.182 23 E HA -0.452 4.095 4.350 -0.052 -0.228 0.183 23 E C -0.192 176.406 176.600 -0.004 0.000 1.205 23 E CA 2.603 58.962 56.400 -0.068 0.000 2.410 23 E CB -0.669 28.984 29.700 -0.078 0.000 1.780 23 E HN 0.103 8.673 8.360 -0.075 -0.255 0.434 24 L N -4.835 116.343 121.223 -0.075 0.000 1.355 24 L HA -0.006 4.478 4.340 0.240 0.000 0.124 24 L C -0.133 176.705 176.870 -0.052 0.000 1.354 24 L CA 3.046 57.910 54.840 0.039 0.000 1.228 24 L CB 0.382 42.489 42.059 0.081 0.000 2.529 24 L HN -0.050 8.006 8.230 -0.179 0.066 0.476 25 c N 1.721 120.311 118.600 -0.017 0.000 2.403 25 c HA -0.256 4.582 4.570 0.272 -0.105 0.279 25 c C 2.110 176.077 174.090 -0.204 0.000 1.269 25 c CA 3.146 59.506 56.329 0.051 0.000 1.774 25 c CB -1.889 40.716 42.510 0.159 0.000 1.993 25 c HN 0.089 8.317 8.230 -0.005 0.000 0.496 26 S N 1.319 116.761 115.700 -0.430 0.000 2.380 26 S HA -0.446 3.839 4.470 -0.395 -0.052 0.229 26 S C 1.675 175.988 174.600 -0.478 0.000 1.043 26 S CA 3.285 61.146 58.200 -0.566 0.000 1.038 26 S CB -0.244 62.458 63.200 -0.830 0.000 0.872 26 S HN -0.343 7.681 8.310 -0.444 0.020 0.456 27 Y N -1.024 119.290 120.300 0.023 0.000 2.262 27 Y HA -0.119 4.440 4.550 0.015 0.000 0.295 27 Y C 1.676 177.632 175.900 0.093 0.000 1.121 27 Y CA -0.525 57.603 58.100 0.045 0.000 1.144 27 Y CB 0.143 38.637 38.460 0.056 0.000 1.043 27 Y HN -0.494 7.129 8.280 -0.895 0.120 0.528 28 Y N 1.428 121.772 120.300 0.073 0.000 2.530 28 Y HA -0.232 4.382 4.550 0.106 0.000 0.340 28 Y C -0.669 175.256 175.900 0.040 0.000 1.247 28 Y CA 0.559 58.707 58.100 0.080 0.000 1.727 28 Y CB -1.552 36.965 38.460 0.095 0.000 1.613 28 Y HN -0.255 8.179 8.280 0.256 0.000 0.464 29 Q N 2.853 122.537 119.800 -0.194 0.000 1.523 29 Q HA -0.464 3.970 4.340 -0.147 -0.182 0.297 29 Q C -1.451 174.401 176.000 -0.247 0.000 0.979 29 Q CA 1.535 57.205 55.803 -0.222 0.000 0.949 29 Q CB -0.821 27.765 28.738 -0.253 0.000 2.521 29 Q HN -0.102 8.096 8.270 -0.064 0.034 0.556 30 S N -1.144 114.282 115.700 -0.457 0.000 2.537 30 S HA 0.272 4.742 4.470 -0.368 -0.220 0.271 30 S C -2.008 172.057 174.600 -0.893 0.000 1.148 30 S CA -0.693 57.209 58.200 -0.497 0.000 0.868 30 S CB 2.698 65.684 63.200 -0.357 0.000 1.115 30 S HN 0.026 7.943 8.310 -0.655 0.000 0.461 31 c N 0.433 118.703 118.600 -0.550 0.000 2.393 31 c HA 0.254 4.477 4.570 -0.578 0.000 0.332 31 c C -0.018 173.932 174.090 -0.234 0.000 1.423 31 c CA -0.888 55.207 56.329 -0.390 0.000 2.097 31 c CB 0.904 43.336 42.510 -0.131 0.000 2.274 31 c HN 0.625 8.620 8.230 -0.391 0.000 0.570 32 c N 4.757 123.240 118.600 -0.195 0.000 2.616 32 c HA -0.153 4.365 4.570 -0.086 0.000 0.402 32 c C 0.237 174.262 174.090 -0.109 0.000 1.436 32 c CA 1.451 57.707 56.329 -0.123 0.000 1.521 32 c CB -2.098 40.343 42.510 -0.115 0.000 2.413 32 c HN -0.185 7.909 8.230 -0.226 0.000 0.617 33 T N 5.327 119.841 114.554 -0.067 0.000 3.946 33 T HA -0.328 4.007 4.350 -0.025 0.000 0.356 33 T C -1.654 173.006 174.700 -0.066 0.000 0.758 33 T CA 1.311 63.383 62.100 -0.048 0.000 1.911 33 T CB -1.486 67.360 68.868 -0.037 0.000 1.835 33 T HN 0.365 8.576 8.240 -0.048 0.000 0.807 34 D N -1.155 119.188 120.400 -0.095 0.000 2.829 34 D HA 0.114 4.717 4.640 -0.061 0.000 0.250 34 D C -0.621 175.692 176.300 0.022 0.000 1.304 34 D CA 0.966 54.894 54.000 -0.119 0.000 1.197 34 D CB 2.385 42.999 40.800 -0.310 0.000 1.501 34 D HN 0.084 8.305 8.370 -0.095 0.092 0.424 35 Y N -0.960 119.312 120.300 -0.046 0.000 2.310 35 Y HA 0.078 4.748 4.550 -0.042 -0.145 0.326 35 Y C 0.713 176.596 175.900 -0.028 0.000 1.151 35 Y CA -1.546 56.528 58.100 -0.043 0.000 1.195 35 Y CB 0.527 38.955 38.460 -0.054 0.000 1.210 35 Y HN -0.227 7.821 8.280 -0.182 0.122 0.483 36 T N 0.405 115.044 114.554 0.142 0.000 2.764 36 T HA -0.139 4.249 4.350 0.064 0.000 0.243 36 T C 1.545 176.286 174.700 0.068 0.000 1.065 36 T CA 1.963 64.109 62.100 0.075 0.000 1.219 36 T CB 0.439 69.335 68.868 0.047 0.000 0.918 36 T HN 0.311 8.983 8.240 0.131 -0.353 0.409 37 A N 0.123 122.973 122.820 0.050 0.000 1.864 37 A HA 0.028 4.379 4.320 0.051 0.000 0.213 37 A C 0.045 177.661 177.584 0.053 0.000 1.266 37 A CA 2.063 54.127 52.037 0.044 0.000 0.612 37 A CB 0.063 19.076 19.000 0.022 0.000 0.940 37 A HN 0.018 8.188 8.150 0.034 0.000 0.463 38 E N -2.336 117.880 120.200 0.027 0.000 2.222 38 E HA 0.089 4.524 4.350 0.044 -0.059 0.272 38 E C -1.609 175.006 176.600 0.025 0.000 0.982 38 E CA -1.863 54.548 56.400 0.019 0.000 0.842 38 E CB 1.122 30.814 29.700 -0.014 0.000 1.144 38 E HN -0.191 8.169 8.360 0.000 0.000 0.397 39 c N 3.706 122.334 118.600 0.047 0.000 2.428 39 c HA -0.114 4.608 4.570 0.255 0.000 0.362 39 c C -1.241 172.848 174.090 -0.001 0.000 1.114 39 c CA 0.252 56.642 56.329 0.101 0.000 1.473 39 c CB -3.112 39.447 42.510 0.081 0.000 2.003 39 c HN 0.420 8.627 8.230 0.037 0.045 0.526 40 K N 8.356 128.636 120.400 -0.201 0.000 2.589 40 K HA 0.235 4.446 4.320 -0.183 0.000 0.265 40 K C -3.026 172.977 176.600 -0.995 0.000 0.935 40 K CA -2.186 53.880 56.287 -0.367 0.000 0.850 40 K CB 2.844 35.180 32.500 -0.272 0.000 1.372 40 K HN -0.606 7.452 8.250 -0.320 0.000 0.420 41 P HA -0.095 3.685 4.420 -1.067 0.000 0.253 41 P C -1.249 175.575 177.300 -0.793 0.000 1.159 41 P CA 0.758 63.229 63.100 -1.048 0.000 0.779 41 P CB -0.011 30.769 31.700 -1.533 0.000 0.745 42 Q N 1.911 121.272 119.800 -0.731 0.000 2.525 42 Q HA -0.072 4.117 4.340 -0.251 0.000 0.203 42 Q C 0.101 176.059 176.000 -0.071 0.000 0.947 42 Q CA 1.197 56.822 55.803 -0.297 0.000 0.881 42 Q CB 1.218 29.839 28.738 -0.196 0.000 1.049 42 Q HN 0.303 7.994 8.270 -0.965 0.000 0.600 43 V N -4.570 115.384 119.914 0.067 0.000 2.617 43 V HA 0.219 4.398 4.120 0.099 0.000 0.298 43 V C -0.048 176.165 176.094 0.199 0.000 1.048 43 V CA -1.746 60.632 62.300 0.130 0.000 0.964 43 V CB 1.248 33.149 31.823 0.130 0.000 1.004 43 V HN -0.332 7.954 8.190 0.161 0.000 0.466 44 T N 3.034 117.708 114.554 0.200 0.000 2.809 44 T HA -0.277 4.430 4.350 0.451 -0.086 0.260 44 T C 1.671 176.461 174.700 0.150 0.000 1.039 44 T CA 1.912 64.161 62.100 0.248 0.000 1.141 44 T CB 0.372 69.336 68.868 0.158 0.000 0.869 44 T HN 0.384 8.712 8.240 0.147 0.000 0.437 45 R N -1.069 119.486 120.500 0.091 0.000 1.200 45 R HA -0.358 4.004 4.340 0.038 0.000 0.019 45 R C -0.018 176.300 176.300 0.030 0.000 0.961 45 R CA 1.883 58.011 56.100 0.047 0.000 1.980 45 R CB -1.376 28.940 30.300 0.026 0.000 0.141 45 R HN 0.008 8.332 8.270 0.090 0.000 0.730 46 G N -3.245 105.572 108.800 0.028 0.000 4.197 46 G HA2 -0.154 3.810 3.960 0.006 0.000 0.197 46 G HA3 -0.154 3.809 3.960 0.004 0.000 0.197 46 G C -2.765 172.137 174.900 0.004 0.000 1.033 46 G CA -0.110 44.996 45.100 0.010 0.000 0.876 46 G HN 0.080 8.347 8.290 0.042 0.048 0.314 47 D N 2.048 122.449 120.400 0.002 0.000 2.339 47 D HA 0.065 4.704 4.640 -0.002 0.000 0.245 47 D C 0.871 177.168 176.300 -0.005 0.000 1.115 47 D CA 0.551 54.549 54.000 -0.004 0.000 0.917 47 D CB 0.964 41.758 40.800 -0.010 0.000 1.192 47 D HN -0.152 8.218 8.370 0.000 0.000 0.428 48 V N -1.370 118.543 119.914 -0.003 0.000 0.651 48 V HA -0.482 3.658 4.120 0.032 0.000 0.092 48 V C 0.272 176.381 176.094 0.025 0.000 1.306 48 V CA 3.163 65.459 62.300 -0.005 0.000 3.223 48 V CB -0.833 30.934 31.823 -0.093 0.000 0.459 48 V HN 0.552 8.745 8.190 0.005 0.000 0.455 49 F N 3.606 123.456 119.950 -0.166 0.000 2.659 49 F HA 0.119 4.621 4.527 -0.040 0.000 0.360 49 F C -1.213 174.565 175.800 -0.037 0.000 1.218 49 F CA -1.413 56.530 58.000 -0.095 0.000 1.317 49 F CB -1.609 37.312 39.000 -0.131 0.000 1.697 49 F HN -0.393 7.913 8.300 0.049 0.024 0.637 50 T N 5.883 120.340 114.554 -0.162 0.000 2.916 50 T HA -0.086 4.332 4.350 -0.069 -0.110 0.303 50 T C -0.186 174.363 174.700 -0.252 0.000 1.025 50 T CA 0.887 62.902 62.100 -0.142 0.000 1.142 50 T CB 0.760 69.574 68.868 -0.090 0.000 0.947 50 T HN -0.241 7.865 8.240 -0.115 0.064 0.544 51 M N 0.000 119.507 119.600 -0.154 0.000 2.572 51 M HA 0.000 4.346 4.480 -0.223 0.000 0.227 51 M CA 0.000 55.214 55.300 -0.144 0.000 0.988 51 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 51 M HN 0.000 8.240 8.290 -0.084 0.000 0.411