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 2c0w_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEGDDPAKAA FDSLQASATE MIGYAWAMVV VIVGATIGIK LFKKFTSKAS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 E N -1.570 118.633 120.200 0.005 0.000 2.366 2 E HA 0.515 4.868 4.350 0.005 0.000 0.278 2 E C 0.510 177.111 176.600 0.000 0.000 0.923 2 E CA -0.625 55.776 56.400 0.002 0.000 0.761 2 E CB 1.319 31.020 29.700 0.001 0.000 1.231 2 E HN 1.546 nan 8.360 nan 0.000 0.443 3 G N 2.198 110.996 108.800 -0.002 0.000 2.176 3 G HA2 -0.319 3.644 3.960 0.005 0.000 0.253 3 G HA3 -0.319 3.644 3.960 0.005 0.000 0.253 3 G C 0.351 175.246 174.900 -0.009 0.000 0.979 3 G CA 0.686 45.782 45.100 -0.006 0.000 0.641 3 G HN 0.689 nan 8.290 nan 0.000 0.530 4 D N -0.591 119.808 120.400 -0.003 0.000 2.454 4 D HA 0.129 4.772 4.640 0.005 0.000 0.219 4 D C 1.775 178.075 176.300 -0.000 0.000 1.081 4 D CA 0.633 54.633 54.000 -0.001 0.000 0.867 4 D CB 0.178 40.985 40.800 0.012 0.000 1.054 4 D HN 0.223 nan 8.370 nan 0.000 0.500 5 D N 1.048 121.449 120.400 0.001 0.000 2.126 5 D HA -0.149 4.494 4.640 0.005 0.000 0.190 5 D C -0.809 175.489 176.300 -0.003 0.000 1.001 5 D CA 1.356 55.358 54.000 0.002 0.000 0.841 5 D CB -1.277 39.524 40.800 0.001 0.000 0.949 5 D HN 0.374 nan 8.370 nan 0.000 0.446 6 P HA 0.112 nan 4.420 nan 0.000 0.249 6 P C 0.237 177.517 177.300 -0.033 0.000 1.241 6 P CA 0.512 63.601 63.100 -0.018 0.000 0.781 6 P CB 0.211 31.899 31.700 -0.019 0.000 1.088 7 A N -0.652 122.147 122.820 -0.035 0.000 2.288 7 A HA 0.104 4.427 4.320 0.005 0.000 0.216 7 A C 2.083 179.635 177.584 -0.052 0.000 1.199 7 A CA 0.175 52.170 52.037 -0.070 0.000 0.891 7 A CB -0.405 18.550 19.000 -0.074 0.000 0.923 7 A HN 0.015 nan 8.150 nan 0.000 0.500 8 K N 0.405 120.806 120.400 0.000 0.000 2.062 8 K HA -0.017 4.306 4.320 0.005 0.000 0.205 8 K C 1.966 178.594 176.600 0.047 0.000 1.051 8 K CA 1.127 57.441 56.287 0.046 0.000 0.941 8 K CB -0.212 32.312 32.500 0.039 0.000 0.719 8 K HN 0.338 nan 8.250 nan 0.000 0.440 9 A N 0.999 123.827 122.820 0.013 0.000 2.067 9 A HA -0.038 4.285 4.320 0.005 0.000 0.219 9 A C 2.203 179.786 177.584 -0.001 0.000 1.158 9 A CA 1.521 53.565 52.037 0.011 0.000 0.661 9 A CB -0.514 18.485 19.000 -0.002 0.000 0.801 9 A HN 0.464 nan 8.150 nan 0.000 0.452 10 A N -0.666 122.124 122.820 -0.049 0.000 1.865 10 A HA -0.030 4.293 4.320 0.005 0.000 0.217 10 A C 1.904 179.436 177.584 -0.086 0.000 1.191 10 A CA 1.719 53.678 52.037 -0.130 0.000 0.623 10 A CB -0.682 18.151 19.000 -0.279 0.000 0.826 10 A HN 0.444 nan 8.150 nan 0.000 0.444 11 F N 0.361 120.309 119.950 -0.005 0.000 2.149 11 F HA -0.036 4.494 4.527 0.005 0.000 0.294 11 F C 2.128 177.924 175.800 -0.006 0.000 1.095 11 F CA 0.928 58.925 58.000 -0.005 0.000 1.276 11 F CB -0.611 38.387 39.000 -0.004 0.000 1.023 11 F HN 0.239 nan 8.300 nan 0.000 0.480 12 D N -0.430 120.079 120.400 0.181 0.000 2.228 12 D HA -0.146 4.497 4.640 0.005 0.000 0.203 12 D C 2.178 178.521 176.300 0.071 0.000 0.988 12 D CA 1.325 55.382 54.000 0.096 0.000 0.864 12 D CB -0.068 40.768 40.800 0.060 0.000 0.928 12 D HN 0.203 nan 8.370 nan 0.000 0.469 13 S N 0.020 115.762 115.700 0.069 0.000 2.414 13 S HA -0.042 4.431 4.470 0.005 0.000 0.227 13 S C 1.909 176.541 174.600 0.054 0.000 1.022 13 S CA 0.216 58.441 58.200 0.042 0.000 0.958 13 S CB 0.239 63.450 63.200 0.018 0.000 0.797 13 S HN 0.107 nan 8.310 nan 0.000 0.493 14 L N 1.552 122.837 121.223 0.104 0.000 2.102 14 L HA 0.082 4.425 4.340 0.005 0.000 0.202 14 L C 2.498 179.413 176.870 0.074 0.000 1.076 14 L CA 1.477 56.383 54.840 0.111 0.000 0.761 14 L CB -0.749 41.437 42.059 0.212 0.000 0.921 14 L HN 0.219 nan 8.230 nan 0.000 0.444 15 Q N -0.630 119.217 119.800 0.078 0.000 2.061 15 Q HA -0.207 4.136 4.340 0.005 0.000 0.204 15 Q C 2.312 178.320 176.000 0.012 0.000 0.984 15 Q CA 1.703 57.523 55.803 0.028 0.000 0.846 15 Q CB -0.381 28.367 28.738 0.017 0.000 0.902 15 Q HN 0.549 nan 8.270 nan 0.000 0.421 16 A N 0.271 123.101 122.820 0.017 0.000 2.024 16 A HA -0.175 4.148 4.320 0.005 0.000 0.220 16 A C 2.189 179.766 177.584 -0.012 0.000 1.164 16 A CA 1.665 53.703 52.037 0.001 0.000 0.643 16 A CB -0.327 18.677 19.000 0.006 0.000 0.806 16 A HN 0.227 nan 8.150 nan 0.000 0.451 17 S N -0.659 115.037 115.700 -0.007 0.000 2.414 17 S HA 0.146 4.619 4.470 0.005 0.000 0.227 17 S C 2.286 176.858 174.600 -0.047 0.000 1.022 17 S CA 0.770 58.954 58.200 -0.026 0.000 0.958 17 S CB -0.283 62.910 63.200 -0.011 0.000 0.797 17 S HN 0.781 nan 8.310 nan 0.000 0.493 18 A N 1.665 124.469 122.820 -0.026 0.000 1.865 18 A HA -0.134 4.189 4.320 0.005 0.000 0.217 18 A C 2.276 179.835 177.584 -0.041 0.000 1.191 18 A CA 2.160 54.180 52.037 -0.028 0.000 0.623 18 A CB -1.528 17.467 19.000 -0.009 0.000 0.826 18 A HN 0.454 nan 8.150 nan 0.000 0.444 19 T N 0.038 114.571 114.554 -0.034 0.000 2.822 19 T HA -0.159 4.194 4.350 0.005 0.000 0.270 19 T C 1.684 176.341 174.700 -0.072 0.000 1.064 19 T CA 1.645 63.721 62.100 -0.040 0.000 1.131 19 T CB -0.261 68.585 68.868 -0.036 0.000 0.858 19 T HN 0.621 nan 8.240 nan 0.000 0.483 20 E N 0.580 120.716 120.200 -0.106 0.000 2.028 20 E HA -0.009 4.344 4.350 0.005 0.000 0.190 20 E C 2.111 178.457 176.600 -0.422 0.000 0.984 20 E CA 1.057 57.347 56.400 -0.183 0.000 0.800 20 E CB -0.146 29.459 29.700 -0.159 0.000 0.758 20 E HN 0.510 nan 8.360 nan 0.000 0.448 21 M N 0.254 119.618 119.600 -0.393 0.000 2.447 21 M HA -0.042 4.441 4.480 0.005 0.000 0.264 21 M C 2.026 178.192 176.300 -0.223 0.000 1.095 21 M CA 0.430 55.420 55.300 -0.517 0.000 1.125 21 M CB 0.171 32.609 32.600 -0.270 0.000 1.389 21 M HN 0.066 nan 8.290 nan 0.000 0.459 22 I N 0.686 121.210 120.570 -0.078 0.000 2.361 22 I HA -0.159 4.014 4.170 0.005 0.000 0.251 22 I C 2.462 178.704 176.117 0.208 0.000 1.133 22 I CA 1.529 62.886 61.300 0.094 0.000 1.413 22 I CB -1.705 36.364 38.000 0.115 0.000 1.073 22 I HN 0.320 nan 8.210 nan 0.000 0.424 23 G N -0.597 108.266 108.800 0.104 0.000 2.448 23 G HA2 -0.237 3.726 3.960 0.005 0.000 0.219 23 G HA3 -0.237 3.726 3.960 0.005 0.000 0.219 23 G C 1.659 176.806 174.900 0.412 0.000 1.127 23 G CA 0.339 45.564 45.100 0.210 0.000 0.766 23 G HN 0.410 nan 8.290 nan 0.000 0.552 24 Y N 0.318 120.685 120.300 0.111 0.000 2.314 24 Y HA 0.102 4.655 4.550 0.005 0.000 0.294 24 Y C 3.164 179.123 175.900 0.098 0.000 1.119 24 Y CA 0.103 58.256 58.100 0.088 0.000 1.179 24 Y CB 0.051 38.545 38.460 0.056 0.000 1.025 24 Y HN 0.262 nan 8.280 nan 0.000 0.541 25 A N -0.093 122.889 122.820 0.270 0.000 1.969 25 A HA -0.177 4.146 4.320 0.005 0.000 0.218 25 A C 1.615 179.270 177.584 0.118 0.000 1.169 25 A CA 1.137 53.260 52.037 0.143 0.000 0.635 25 A CB -0.931 18.117 19.000 0.080 0.000 0.810 25 A HN 0.599 nan 8.150 nan 0.000 0.445 26 W N -0.431 120.908 121.300 0.065 0.000 2.408 26 W HA 0.089 4.752 4.660 0.005 0.000 0.311 26 W C 2.767 179.311 176.519 0.042 0.000 1.190 26 W CA 1.474 58.847 57.345 0.045 0.000 1.321 26 W CB -0.419 29.065 29.460 0.041 0.000 1.143 26 W HN 0.298 nan 8.180 nan 0.000 0.501 27 A N -0.588 122.406 122.820 0.290 0.000 2.066 27 A HA -0.138 4.185 4.320 0.005 0.000 0.218 27 A C 1.948 179.589 177.584 0.095 0.000 1.157 27 A CA 1.187 53.322 52.037 0.164 0.000 0.670 27 A CB -0.617 18.455 19.000 0.119 0.000 0.804 27 A HN 0.121 nan 8.150 nan 0.000 0.453 28 M N -0.478 119.179 119.600 0.095 0.000 2.065 28 M HA -0.137 4.346 4.480 0.005 0.000 0.259 28 M C 2.244 178.557 176.300 0.021 0.000 1.069 28 M CA 1.488 56.816 55.300 0.047 0.000 1.110 28 M CB -1.134 31.499 32.600 0.054 0.000 1.328 28 M HN 0.271 nan 8.290 nan 0.000 0.405 29 V N -0.224 119.697 119.914 0.011 0.000 2.255 29 V HA -0.252 3.871 4.120 0.005 0.000 0.247 29 V C 2.550 178.644 176.094 0.000 0.000 1.051 29 V CA 1.686 63.974 62.300 -0.018 0.000 1.018 29 V CB -0.765 31.017 31.823 -0.069 0.000 0.641 29 V HN 0.241 nan 8.190 nan 0.000 0.445 30 V N -0.263 119.669 119.914 0.030 0.000 2.469 30 V HA -0.222 3.901 4.120 0.005 0.000 0.251 30 V C 2.370 178.476 176.094 0.020 0.000 1.064 30 V CA 1.820 64.143 62.300 0.037 0.000 1.066 30 V CB -0.309 31.557 31.823 0.072 0.000 0.667 30 V HN 0.437 nan 8.190 nan 0.000 0.461 31 V N -0.169 119.755 119.914 0.016 0.000 2.407 31 V HA -0.244 3.880 4.120 0.005 0.000 0.248 31 V C 2.028 178.115 176.094 -0.012 0.000 1.055 31 V CA 2.158 64.458 62.300 0.000 0.000 1.049 31 V CB -0.457 31.362 31.823 -0.006 0.000 0.662 31 V HN 0.474 nan 8.190 nan 0.000 0.455 32 I N -0.757 119.805 120.570 -0.014 0.000 2.296 32 I HA -0.108 4.065 4.170 0.005 0.000 0.242 32 I C 2.342 178.442 176.117 -0.028 0.000 1.087 32 I CA 0.809 62.094 61.300 -0.025 0.000 1.393 32 I CB -0.512 37.473 38.000 -0.025 0.000 1.093 32 I HN 0.059 nan 8.210 nan 0.000 0.421 33 V N 1.701 121.603 119.914 -0.019 0.000 2.546 33 V HA -0.262 3.861 4.120 0.005 0.000 0.254 33 V C 2.605 178.691 176.094 -0.014 0.000 1.076 33 V CA 2.133 64.423 62.300 -0.016 0.000 1.087 33 V CB -1.563 30.256 31.823 -0.007 0.000 0.674 33 V HN 0.628 nan 8.190 nan 0.000 0.470 34 G N -0.222 108.572 108.800 -0.010 0.000 2.513 34 G HA2 -0.292 3.671 3.960 0.005 0.000 0.219 34 G HA3 -0.292 3.671 3.960 0.005 0.000 0.219 34 G C 1.700 176.583 174.900 -0.028 0.000 1.160 34 G CA 1.224 46.319 45.100 -0.008 0.000 0.767 34 G HN 0.649 nan 8.290 nan 0.000 0.571 35 A N -0.296 122.491 122.820 -0.055 0.000 1.935 35 A HA 0.136 4.459 4.320 0.005 0.000 0.214 35 A C 2.501 180.024 177.584 -0.101 0.000 1.178 35 A CA 2.104 54.078 52.037 -0.104 0.000 0.640 35 A CB -0.707 18.220 19.000 -0.121 0.000 0.825 35 A HN 0.279 nan 8.150 nan 0.000 0.447 36 T N 0.593 115.108 114.554 -0.065 0.000 2.653 36 T HA -0.182 4.171 4.350 0.005 0.000 0.268 36 T C 1.780 176.458 174.700 -0.036 0.000 1.035 36 T CA 1.839 63.908 62.100 -0.051 0.000 1.154 36 T CB -0.367 68.480 68.868 -0.034 0.000 0.862 36 T HN 0.418 nan 8.240 nan 0.000 0.441 37 I N 0.576 121.136 120.570 -0.017 0.000 2.296 37 I HA 0.013 4.186 4.170 0.005 0.000 0.242 37 I C 2.980 179.112 176.117 0.025 0.000 1.087 37 I CA 1.007 62.314 61.300 0.011 0.000 1.393 37 I CB -0.768 37.248 38.000 0.026 0.000 1.093 37 I HN 0.324 nan 8.210 nan 0.000 0.421 38 G N 1.447 110.254 108.800 0.012 0.000 2.505 38 G HA2 -0.273 3.690 3.960 0.005 0.000 0.220 38 G HA3 -0.273 3.690 3.960 0.005 0.000 0.220 38 G C 1.484 176.392 174.900 0.013 0.000 1.145 38 G CA 0.883 46.014 45.100 0.051 0.000 0.761 38 G HN 0.238 nan 8.290 nan 0.000 0.571 39 I N 0.981 121.445 120.570 -0.177 0.000 2.614 39 I HA -0.049 4.124 4.170 0.005 0.000 0.258 39 I C 2.569 178.668 176.117 -0.030 0.000 1.189 39 I CA 0.852 61.989 61.300 -0.271 0.000 1.462 39 I CB -0.137 37.697 38.000 -0.277 0.000 1.092 39 I HN 0.160 nan 8.210 nan 0.000 0.442 40 K N -0.216 120.198 120.400 0.024 0.000 2.001 40 K HA -0.122 4.201 4.320 0.005 0.000 0.208 40 K C 2.026 178.708 176.600 0.136 0.000 1.048 40 K CA 1.153 57.480 56.287 0.066 0.000 0.932 40 K CB -0.457 32.079 32.500 0.060 0.000 0.715 40 K HN 0.145 nan 8.250 nan 0.000 0.437 41 L N 0.487 121.818 121.223 0.179 0.000 2.042 41 L HA -0.155 4.188 4.340 0.005 0.000 0.210 41 L C 2.262 179.203 176.870 0.118 0.000 1.076 41 L CA 1.616 56.617 54.840 0.268 0.000 0.749 41 L CB -0.920 41.317 42.059 0.296 0.000 0.893 41 L HN 0.027 nan 8.230 nan 0.000 0.432 42 F N 0.278 120.035 119.950 -0.322 0.000 2.147 42 F HA -0.267 4.261 4.527 0.003 0.000 0.301 42 F C 2.388 178.113 175.800 -0.125 0.000 1.084 42 F CA 1.429 59.177 58.000 -0.421 0.000 1.268 42 F CB -0.642 38.201 39.000 -0.262 0.000 1.009 42 F HN 0.115 nan 8.300 nan 0.000 0.486 43 K N -0.087 120.419 120.400 0.178 0.000 2.243 43 K HA -0.068 4.255 4.320 0.005 0.000 0.201 43 K C 1.966 178.672 176.600 0.176 0.000 1.051 43 K CA 0.615 56.988 56.287 0.145 0.000 0.970 43 K CB -0.062 32.495 32.500 0.096 0.000 0.755 43 K HN 0.267 nan 8.250 nan 0.000 0.465 44 K N 0.401 120.946 120.400 0.242 0.000 2.026 44 K HA -0.102 4.221 4.320 0.005 0.000 0.208 44 K C 1.914 178.677 176.600 0.271 0.000 1.048 44 K CA 1.321 57.750 56.287 0.237 0.000 0.929 44 K CB -0.280 32.378 32.500 0.264 0.000 0.713 44 K HN 0.015 nan 8.250 nan 0.000 0.439 45 F N 1.747 121.702 119.950 0.007 0.000 2.236 45 F HA -0.194 4.334 4.527 0.002 0.000 0.302 45 F C 2.499 178.293 175.800 -0.009 0.000 1.073 45 F CA 1.096 59.083 58.000 -0.022 0.000 1.336 45 F CB -1.131 37.826 39.000 -0.072 0.000 1.040 45 F HN 0.044 nan 8.300 nan 0.000 0.507 46 T N -1.607 113.073 114.554 0.210 0.000 2.814 46 T HA -0.087 4.266 4.350 0.005 0.000 0.254 46 T C 2.254 177.001 174.700 0.080 0.000 1.037 46 T CA 1.574 63.745 62.100 0.119 0.000 1.143 46 T CB -0.270 68.658 68.868 0.101 0.000 0.866 46 T HN 0.127 nan 8.240 nan 0.000 0.431 47 S N 0.759 116.505 115.700 0.077 0.000 2.461 47 S HA 0.068 4.541 4.470 0.005 0.000 0.228 47 S C 1.955 176.575 174.600 0.033 0.000 1.005 47 S CA 0.607 58.836 58.200 0.049 0.000 0.942 47 S CB -0.044 63.184 63.200 0.046 0.000 0.776 47 S HN 0.413 nan 8.310 nan 0.000 0.514 48 K N 1.607 122.026 120.400 0.032 0.000 2.097 48 K HA 0.058 4.381 4.320 0.005 0.000 0.205 48 K C 2.271 178.868 176.600 -0.005 0.000 1.050 48 K CA 1.008 57.296 56.287 0.001 0.000 0.938 48 K CB -0.262 32.219 32.500 -0.032 0.000 0.718 48 K HN 0.312 nan 8.250 nan 0.000 0.442 49 A N 1.430 124.254 122.820 0.005 0.000 2.084 49 A HA -0.104 4.219 4.320 0.005 0.000 0.221 49 A C 1.264 178.850 177.584 0.002 0.000 1.161 49 A CA 1.129 53.167 52.037 0.002 0.000 0.653 49 A CB -0.297 18.712 19.000 0.014 0.000 0.802 49 A HN 0.164 nan 8.150 nan 0.000 0.457 50 S N 0.000 115.704 115.700 0.006 0.000 0.000 50 S HA 0.000 4.473 4.470 0.005 0.000 0.000 50 S CA 0.000 58.203 58.200 0.005 0.000 0.000 50 S CB 0.000 63.205 63.200 0.009 0.000 0.000 50 S HN 0.000 nan 8.310 nan 0.000 0.000