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 3i3c_1_C DATA FIRST_RESID 14 DATA SEQUENCE DIARGFERGL EPEKIIGATD XXGDLMFLMK WKDTDEADLV LAKEANVKCP DATA SEQUENCE QIVIAFYEE 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.299 176.300 -0.002 0.000 2.045 14 D CA 0.000 54.001 54.000 0.001 0.000 0.868 14 D CB 0.000 40.801 40.800 0.001 0.000 0.688 15 I N 0.481 121.046 120.570 -0.008 0.000 2.700 15 I HA 0.684 4.856 4.170 0.004 0.000 0.261 15 I C 1.935 178.042 176.117 -0.016 0.000 1.219 15 I CA 2.091 63.384 61.300 -0.012 0.000 1.463 15 I CB -0.956 37.033 38.000 -0.018 0.000 1.092 15 I HN 1.250 nan 8.210 nan 0.000 0.452 16 A N 0.255 123.064 122.820 -0.018 0.000 3.258 16 A HA 0.643 4.966 4.320 0.004 0.000 0.318 16 A C 0.724 178.302 177.584 -0.010 0.000 0.990 16 A CA -0.475 51.545 52.037 -0.029 0.000 0.885 16 A CB -0.257 18.711 19.000 -0.053 0.000 1.090 16 A HN 0.579 nan 8.150 nan 0.000 0.479 17 R N 0.404 120.908 120.500 0.007 0.000 2.696 17 R HA 0.179 4.521 4.340 0.004 0.000 0.355 17 R C 1.721 178.044 176.300 0.038 0.000 1.138 17 R CA 0.323 56.443 56.100 0.035 0.000 1.059 17 R CB 0.585 30.906 30.300 0.035 0.000 1.380 17 R HN 0.611 nan 8.270 nan 0.000 0.578 18 G N 0.995 109.810 108.800 0.024 0.000 2.547 18 G HA2 -0.293 3.669 3.960 0.004 0.000 0.221 18 G HA3 -0.293 3.669 3.960 0.004 0.000 0.221 18 G C 1.070 176.003 174.900 0.055 0.000 1.140 18 G CA 0.788 45.977 45.100 0.148 0.000 0.760 18 G HN 0.314 nan 8.290 nan 0.000 0.583 19 F N 0.772 120.837 119.950 0.192 0.000 2.269 19 F HA -0.012 4.520 4.527 0.008 0.000 0.301 19 F C 2.675 178.411 175.800 -0.107 0.000 1.082 19 F CA 1.041 59.059 58.000 0.031 0.000 1.360 19 F CB -0.008 39.054 39.000 0.104 0.000 1.041 19 F HN 0.207 nan 8.300 nan 0.000 0.512 20 E N 0.035 120.297 120.200 0.105 0.000 2.409 20 E HA -0.138 4.215 4.350 0.004 0.000 0.198 20 E C 1.925 178.490 176.600 -0.058 0.000 1.024 20 E CA 0.225 56.640 56.400 0.026 0.000 0.861 20 E CB -0.051 29.666 29.700 0.028 0.000 0.788 20 E HN 0.389 nan 8.360 nan 0.000 0.521 21 R N -0.446 119.964 120.500 -0.150 0.000 2.280 21 R HA -0.010 4.332 4.340 0.004 0.000 0.207 21 R C 1.269 177.420 176.300 -0.250 0.000 1.043 21 R CA 0.730 56.691 56.100 -0.232 0.000 1.006 21 R CB 0.088 30.163 30.300 -0.376 0.000 0.885 21 R HN 0.222 nan 8.270 nan 0.000 0.467 22 G N 1.612 110.280 108.800 -0.221 0.000 2.176 22 G HA2 -0.260 3.702 3.960 0.004 0.000 0.252 22 G HA3 -0.260 3.702 3.960 0.004 0.000 0.252 22 G C 0.011 174.785 174.900 -0.211 0.000 1.024 22 G CA 0.095 45.099 45.100 -0.160 0.000 0.755 22 G HN 0.172 nan 8.290 nan 0.000 0.507 23 L N -0.669 120.312 121.223 -0.402 0.000 2.352 23 L HA 0.651 4.994 4.340 0.004 0.000 0.269 23 L C 0.694 177.499 176.870 -0.108 0.000 1.034 23 L CA -1.106 53.533 54.840 -0.335 0.000 0.806 23 L CB 1.389 43.108 42.059 -0.568 0.000 1.244 23 L HN 0.268 nan 8.230 nan 0.000 0.447 24 E N 3.199 123.449 120.200 0.084 0.000 2.338 24 E HA 0.206 4.558 4.350 0.004 0.000 0.272 24 E C -2.338 174.554 176.600 0.487 0.000 1.029 24 E CA -1.507 55.024 56.400 0.219 0.000 0.872 24 E CB 0.951 30.731 29.700 0.133 0.000 1.015 24 E HN 0.188 nan 8.360 nan 0.000 0.417 25 P HA 0.052 nan 4.420 nan 0.000 0.274 25 P C -0.495 176.926 177.300 0.202 0.000 1.231 25 P CA 0.188 63.572 63.100 0.473 0.000 0.790 25 P CB 1.437 33.392 31.700 0.424 0.000 0.951 26 E N 0.943 121.173 120.200 0.051 0.000 2.444 26 E HA 0.129 4.482 4.350 0.004 0.000 0.203 26 E C -0.110 176.461 176.600 -0.048 0.000 0.847 26 E CA 0.026 56.435 56.400 0.016 0.000 1.142 26 E CB 0.621 30.332 29.700 0.020 0.000 1.125 26 E HN 0.346 nan 8.360 nan 0.000 0.521 27 K N 0.770 121.091 120.400 -0.132 0.000 2.580 27 K HA 0.289 4.612 4.320 0.004 0.000 0.258 27 K C -1.760 174.691 176.600 -0.249 0.000 0.936 27 K CA -0.436 55.763 56.287 -0.146 0.000 0.852 27 K CB 1.163 33.604 32.500 -0.099 0.000 1.329 27 K HN 0.012 nan 8.250 nan 0.000 0.430 28 I N 6.322 126.706 120.570 -0.310 0.000 2.441 28 I HA 0.193 4.366 4.170 0.004 0.000 0.287 28 I C 1.177 177.075 176.117 -0.366 0.000 1.049 28 I CA -0.235 60.767 61.300 -0.497 0.000 1.381 28 I CB 0.910 38.314 38.000 -0.995 0.000 1.409 28 I HN 0.624 nan 8.210 nan 0.000 0.523 29 I N 2.415 122.798 120.570 -0.312 0.000 4.025 29 I HA 0.636 4.809 4.170 0.004 0.000 0.336 29 I C 0.517 176.561 176.117 -0.121 0.000 1.390 29 I CA -0.176 61.027 61.300 -0.162 0.000 1.099 29 I CB 0.251 38.172 38.000 -0.133 0.000 1.049 29 I HN 0.606 nan 8.210 nan 0.000 0.394 30 G N 0.822 109.493 108.800 -0.214 0.000 2.316 30 G HA2 0.662 4.624 3.960 0.004 0.000 0.296 30 G HA3 0.662 4.624 3.960 0.004 0.000 0.296 30 G C -2.069 172.763 174.900 -0.113 0.000 1.399 30 G CA -0.134 44.908 45.100 -0.096 0.000 0.833 30 G HN 0.516 nan 8.290 nan 0.000 0.565 31 A N -1.086 121.739 122.820 0.008 0.000 2.609 31 A HA 1.027 5.349 4.320 0.004 0.000 0.291 31 A C -0.474 177.126 177.584 0.027 0.000 1.096 31 A CA 0.195 52.263 52.037 0.052 0.000 0.684 31 A CB 1.805 20.922 19.000 0.196 0.000 1.282 31 A HN 2.132 nan 8.150 nan 0.000 0.412 32 T N -0.225 114.321 114.554 -0.014 0.000 2.770 32 T HA 0.502 4.855 4.350 0.004 0.000 0.323 32 T C -1.816 172.860 174.700 -0.041 0.000 1.683 32 T CA -0.487 61.604 62.100 -0.015 0.000 1.024 32 T CB 1.241 70.096 68.868 -0.021 0.000 1.557 32 T HN 0.662 nan 8.240 nan 0.000 0.494 37 D N 1.190 121.568 120.400 -0.036 0.000 2.198 37 D HA 0.667 5.310 4.640 0.004 0.000 0.245 37 D C 0.177 176.426 176.300 -0.085 0.000 1.079 37 D CA -0.601 53.370 54.000 -0.048 0.000 0.854 37 D CB 1.841 42.617 40.800 -0.040 0.000 1.148 37 D HN 0.590 nan 8.370 nan 0.000 0.456 38 L N 1.823 122.982 121.223 -0.106 0.000 2.578 38 L HA 0.363 4.706 4.340 0.004 0.000 0.279 38 L C -0.097 176.584 176.870 -0.316 0.000 1.227 38 L CA 0.582 55.313 54.840 -0.181 0.000 0.900 38 L CB 0.090 42.041 42.059 -0.179 0.000 1.144 38 L HN 0.642 nan 8.230 nan 0.000 0.496 39 M N 4.900 124.304 119.600 -0.326 0.000 2.530 39 M HA 0.465 4.948 4.480 0.004 0.000 0.307 39 M C -1.268 174.782 176.300 -0.417 0.000 1.161 39 M CA -0.399 54.678 55.300 -0.372 0.000 0.903 39 M CB 1.995 34.483 32.600 -0.188 0.000 1.711 39 M HN 0.307 nan 8.290 nan 0.000 0.451 40 F N 1.947 121.778 119.950 -0.197 0.000 2.443 40 F HA 0.498 5.026 4.527 0.002 0.000 0.335 40 F C -0.347 175.262 175.800 -0.319 0.000 1.104 40 F CA -1.109 56.700 58.000 -0.319 0.000 1.013 40 F CB 1.046 39.809 39.000 -0.394 0.000 1.136 40 F HN 0.284 nan 8.300 nan 0.000 0.470 41 L N 4.597 125.753 121.223 -0.112 0.000 2.283 41 L HA 0.392 4.735 4.340 0.004 0.000 0.287 41 L C -0.415 176.260 176.870 -0.325 0.000 1.073 41 L CA -0.200 54.520 54.840 -0.201 0.000 0.822 41 L CB 0.271 42.231 42.059 -0.165 0.000 1.186 41 L HN 0.633 nan 8.230 nan 0.000 0.436 42 M N 5.558 124.875 119.600 -0.471 0.000 2.180 42 M HA 0.359 4.842 4.480 0.004 0.000 0.350 42 M C -0.512 175.208 176.300 -0.966 0.000 1.125 42 M CA -0.137 54.724 55.300 -0.730 0.000 1.031 42 M CB 0.810 32.803 32.600 -1.012 0.000 1.623 42 M HN 0.512 nan 8.290 nan 0.000 0.451 43 K N 4.223 124.200 120.400 -0.706 0.000 2.174 43 K HA 0.383 4.705 4.320 0.004 0.000 0.275 43 K C -1.707 174.569 176.600 -0.540 0.000 1.015 43 K CA -0.356 55.587 56.287 -0.573 0.000 0.933 43 K CB 0.779 33.118 32.500 -0.268 0.000 1.025 43 K HN 0.756 nan 8.250 nan 0.000 0.463 44 W N 2.137 123.426 121.300 -0.017 0.000 2.512 44 W HA 0.363 5.019 4.660 -0.006 0.000 0.335 44 W C 0.245 176.768 176.519 0.006 0.000 1.088 44 W CA -1.023 56.324 57.345 0.003 0.000 1.236 44 W CB 0.856 30.320 29.460 0.005 0.000 1.307 44 W HN 0.518 nan 8.180 nan 0.000 0.567 45 K N 1.751 122.313 120.400 0.270 0.000 2.491 45 K HA 0.019 4.342 4.320 0.004 0.000 0.279 45 K C 0.395 177.065 176.600 0.117 0.000 1.026 45 K CA 0.962 57.338 56.287 0.148 0.000 1.070 45 K CB -0.529 32.047 32.500 0.127 0.000 0.887 45 K HN 0.716 nan 8.250 nan 0.000 0.481 46 D N -0.982 119.465 120.400 0.079 0.000 2.880 46 D HA -0.137 4.505 4.640 0.004 0.000 0.198 46 D C 0.447 176.784 176.300 0.061 0.000 1.059 46 D CA 2.320 56.355 54.000 0.058 0.000 1.019 46 D CB -1.396 39.433 40.800 0.048 0.000 1.112 46 D HN 0.816 nan 8.370 nan 0.000 0.424 47 T N -0.261 114.346 114.554 0.089 0.000 2.918 47 T HA 0.334 4.687 4.350 0.004 0.000 0.286 47 T C -0.950 173.800 174.700 0.084 0.000 1.026 47 T CA -0.618 61.533 62.100 0.085 0.000 1.031 47 T CB 1.392 70.317 68.868 0.096 0.000 1.046 47 T HN -0.210 nan 8.240 nan 0.000 0.479 48 D N 3.760 124.198 120.400 0.062 0.000 2.631 48 D HA 0.333 4.976 4.640 0.004 0.000 0.227 48 D C -0.261 176.074 176.300 0.058 0.000 1.146 48 D CA 0.199 54.225 54.000 0.044 0.000 1.009 48 D CB 0.293 41.110 40.800 0.027 0.000 1.057 48 D HN 0.535 nan 8.370 nan 0.000 0.509 49 E N -0.024 120.230 120.200 0.091 0.000 2.366 49 E HA 0.730 5.083 4.350 0.004 0.000 0.278 49 E C -1.227 175.424 176.600 0.085 0.000 0.923 49 E CA -1.000 55.478 56.400 0.130 0.000 0.761 49 E CB 2.439 32.275 29.700 0.227 0.000 1.231 49 E HN 0.200 nan 8.360 nan 0.000 0.443 50 A N 2.225 125.060 122.820 0.025 0.000 2.515 50 A HA 0.745 5.067 4.320 0.004 0.000 0.298 50 A C -1.638 175.928 177.584 -0.029 0.000 1.059 50 A CA -0.666 51.274 52.037 -0.161 0.000 0.698 50 A CB 1.533 20.414 19.000 -0.199 0.000 1.289 50 A HN 0.606 nan 8.150 nan 0.000 0.404 51 D N -0.024 120.324 120.400 -0.086 0.000 2.661 51 D HA 0.496 5.138 4.640 0.004 0.000 0.228 51 D C -0.813 175.426 176.300 -0.102 0.000 1.210 51 D CA -0.476 53.539 54.000 0.024 0.000 0.826 51 D CB 1.342 42.277 40.800 0.225 0.000 1.542 51 D HN 0.499 nan 8.370 nan 0.000 0.447 52 L N 1.214 122.392 121.223 -0.076 0.000 2.456 52 L HA 0.491 4.833 4.340 0.004 0.000 0.272 52 L C -0.115 176.676 176.870 -0.132 0.000 1.189 52 L CA -0.177 54.597 54.840 -0.111 0.000 0.846 52 L CB 0.254 42.265 42.059 -0.080 0.000 1.111 52 L HN 0.282 nan 8.230 nan 0.000 0.475 53 V N 1.294 121.097 119.914 -0.184 0.000 3.049 53 V HA 0.500 4.623 4.120 0.004 0.000 0.309 53 V C -0.492 175.520 176.094 -0.136 0.000 1.148 53 V CA -1.095 61.076 62.300 -0.215 0.000 0.990 53 V CB 1.911 33.405 31.823 -0.549 0.000 1.039 53 V HN 0.523 nan 8.190 nan 0.000 0.430 54 L N 2.889 124.081 121.223 -0.050 0.000 2.367 54 L HA 0.515 4.857 4.340 0.004 0.000 0.275 54 L C 1.902 178.720 176.870 -0.086 0.000 1.129 54 L CA 0.325 55.117 54.840 -0.079 0.000 0.839 54 L CB 1.451 43.504 42.059 -0.010 0.000 1.133 54 L HN 1.016 nan 8.230 nan 0.000 0.453 55 A N 3.585 126.208 122.820 -0.328 0.000 1.917 55 A HA -0.232 4.091 4.320 0.004 0.000 0.219 55 A C 2.259 179.852 177.584 0.016 0.000 1.182 55 A CA 1.984 53.803 52.037 -0.364 0.000 0.633 55 A CB -0.365 18.193 19.000 -0.737 0.000 0.819 55 A HN 0.895 nan 8.150 nan 0.000 0.448 56 K N -0.405 119.998 120.400 0.005 0.000 2.074 56 K HA -0.223 4.100 4.320 0.004 0.000 0.209 56 K C 2.079 178.740 176.600 0.102 0.000 1.048 56 K CA 1.945 58.267 56.287 0.059 0.000 0.926 56 K CB -0.167 32.352 32.500 0.032 0.000 0.713 56 K HN 0.649 nan 8.250 nan 0.000 0.444 57 E N -0.781 119.499 120.200 0.132 0.000 2.046 57 E HA -0.127 4.225 4.350 0.004 0.000 0.190 57 E C 1.793 178.539 176.600 0.244 0.000 0.982 57 E CA 0.858 57.367 56.400 0.182 0.000 0.800 57 E CB -0.079 29.782 29.700 0.268 0.000 0.756 57 E HN 0.439 nan 8.360 nan 0.000 0.449 58 A N 1.216 124.274 122.820 0.396 0.000 2.019 58 A HA -0.191 4.131 4.320 0.004 0.000 0.219 58 A C 1.792 179.536 177.584 0.267 0.000 1.164 58 A CA 1.274 53.585 52.037 0.456 0.000 0.644 58 A CB -0.519 18.829 19.000 0.580 0.000 0.805 58 A HN 0.224 nan 8.150 nan 0.000 0.449 59 N N 0.262 119.110 118.700 0.248 0.000 2.094 59 N HA -0.142 4.600 4.740 0.004 0.000 0.191 59 N C 1.635 177.215 175.510 0.116 0.000 1.023 59 N CA 1.790 54.958 53.050 0.196 0.000 0.857 59 N CB -0.508 38.089 38.487 0.183 0.000 1.013 59 N HN 0.301 nan 8.380 nan 0.000 0.426 60 V N 1.043 121.005 119.914 0.081 0.000 2.488 60 V HA -0.092 4.030 4.120 0.004 0.000 0.246 60 V C 2.562 178.645 176.094 -0.018 0.000 1.046 60 V CA 2.173 64.490 62.300 0.029 0.000 1.053 60 V CB -0.617 31.216 31.823 0.017 0.000 0.679 60 V HN 0.470 nan 8.190 nan 0.000 0.458 61 K N -0.250 120.108 120.400 -0.070 0.000 2.262 61 K HA 0.009 4.331 4.320 0.004 0.000 0.200 61 K C 1.130 177.673 176.600 -0.095 0.000 1.049 61 K CA 1.081 57.257 56.287 -0.184 0.000 0.979 61 K CB -0.640 31.532 32.500 -0.546 0.000 0.773 61 K HN 0.846 nan 8.250 nan 0.000 0.474 62 C N -1.799 117.506 119.300 0.007 0.000 3.493 62 C HA 0.480 4.942 4.460 0.004 0.000 0.228 62 C C -2.213 172.823 174.990 0.077 0.000 1.227 62 C CA -1.540 57.511 59.018 0.054 0.000 1.291 62 C CB 1.012 28.816 27.740 0.106 0.000 1.820 62 C HN 0.215 nan 8.230 nan 0.000 0.547 63 P HA -0.149 nan 4.420 nan 0.000 0.216 63 P C 1.723 179.069 177.300 0.077 0.000 1.153 63 P CA 1.784 64.936 63.100 0.086 0.000 0.848 63 P CB 0.219 31.961 31.700 0.070 0.000 0.787 64 Q N -0.331 119.502 119.800 0.055 0.000 2.124 64 Q HA -0.090 4.252 4.340 0.004 0.000 0.202 64 Q C 2.405 178.427 176.000 0.036 0.000 0.977 64 Q CA 1.176 57.006 55.803 0.045 0.000 0.850 64 Q CB -0.983 27.775 28.738 0.034 0.000 0.901 64 Q HN 0.381 nan 8.270 nan 0.000 0.429 65 I N -0.184 120.401 120.570 0.025 0.000 2.252 65 I HA -0.212 3.961 4.170 0.004 0.000 0.245 65 I C 2.214 178.295 176.117 -0.060 0.000 1.102 65 I CA 0.500 61.792 61.300 -0.013 0.000 1.385 65 I CB -0.213 37.778 38.000 -0.015 0.000 1.064 65 I HN -0.047 nan 8.210 nan 0.000 0.414 66 V N 1.159 121.049 119.914 -0.040 0.000 2.287 66 V HA -0.314 3.808 4.120 0.004 0.000 0.248 66 V C 2.318 178.450 176.094 0.064 0.000 1.053 66 V CA 2.017 64.270 62.300 -0.078 0.000 1.027 66 V CB -0.517 31.384 31.823 0.129 0.000 0.646 66 V HN 0.340 nan 8.190 nan 0.000 0.447 67 I N 0.433 121.086 120.570 0.138 0.000 2.226 67 I HA -0.253 3.920 4.170 0.004 0.000 0.245 67 I C 2.633 178.814 176.117 0.107 0.000 1.100 67 I CA 1.555 62.959 61.300 0.174 0.000 1.374 67 I CB -0.541 37.526 38.000 0.113 0.000 1.057 67 I HN 0.301 nan 8.210 nan 0.000 0.413 68 A N 0.274 123.124 122.820 0.051 0.000 2.019 68 A HA -0.243 4.079 4.320 0.004 0.000 0.219 68 A C 2.177 179.769 177.584 0.012 0.000 1.164 68 A CA 1.363 53.415 52.037 0.024 0.000 0.644 68 A CB -0.811 18.196 19.000 0.012 0.000 0.805 68 A HN 0.521 nan 8.150 nan 0.000 0.449 69 F N -1.118 118.720 119.950 -0.186 0.000 2.234 69 F HA -0.035 4.496 4.527 0.007 0.000 0.296 69 F C 1.906 177.582 175.800 -0.206 0.000 1.089 69 F CA 1.058 58.895 58.000 -0.272 0.000 1.343 69 F CB -0.281 38.411 39.000 -0.513 0.000 1.040 69 F HN 0.230 nan 8.300 nan 0.000 0.498 70 Y N 1.336 121.499 120.300 -0.228 0.000 2.274 70 Y HA -0.146 4.407 4.550 0.006 0.000 0.290 70 Y C 2.249 177.988 175.900 -0.269 0.000 1.145 70 Y CA 1.671 59.586 58.100 -0.308 0.000 1.203 70 Y CB -0.927 37.491 38.460 -0.071 0.000 0.984 70 Y HN 0.225 nan 8.280 nan 0.000 0.533 71 E N 0.257 120.441 120.200 -0.026 0.000 2.472 71 E HA -0.089 4.264 4.350 0.004 0.000 0.200 71 E C 0.032 176.572 176.600 -0.100 0.000 1.046 71 E CA 0.548 56.922 56.400 -0.043 0.000 0.871 71 E CB 0.028 29.719 29.700 -0.014 0.000 0.806 71 E HN 0.300 nan 8.360 nan 0.000 0.533 72 E N 0.000 120.078 120.200 -0.204 0.000 0.000 72 E HA 0.000 4.353 4.350 0.004 0.000 0.000 72 E CA 0.000 56.277 56.400 -0.206 0.000 0.000 72 E CB 0.000 29.608 29.700 -0.153 0.000 0.000 72 E HN 0.000 nan 8.360 nan 0.000 0.000