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 3abk_1_X DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.573 177.584 -0.019 0.000 1.274 6 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 6 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 7 P HA 0.214 nan 4.420 nan 0.000 0.258 7 P C -0.259 177.006 177.300 -0.058 0.000 1.172 7 P CA 0.622 63.691 63.100 -0.052 0.000 0.762 7 P CB 0.453 32.101 31.700 -0.086 0.000 0.764 8 D N 1.873 122.247 120.400 -0.043 0.000 2.440 8 D HA -0.029 4.611 4.640 -0.000 0.000 0.269 8 D C 1.112 177.372 176.300 -0.066 0.000 1.249 8 D CA -0.661 53.312 54.000 -0.045 0.000 1.055 8 D CB -0.178 40.587 40.800 -0.057 0.000 1.104 8 D HN 0.263 nan 8.370 nan 0.000 0.561 9 F N -0.010 119.816 119.950 -0.206 0.000 2.147 9 F HA -0.314 4.213 4.527 -0.000 0.000 0.301 9 F C 2.097 177.857 175.800 -0.066 0.000 1.084 9 F CA 1.887 59.827 58.000 -0.101 0.000 1.268 9 F CB 0.038 38.944 39.000 -0.156 0.000 1.009 9 F HN 0.284 nan 8.300 nan 0.000 0.486 10 H N -0.587 118.641 119.070 0.263 0.000 2.415 10 H HA -0.041 4.515 4.556 -0.000 0.000 0.297 10 H C 1.853 177.188 175.328 0.013 0.000 1.048 10 H CA 1.264 57.427 56.048 0.192 0.000 1.365 10 H CB -0.732 29.140 29.762 0.184 0.000 1.421 10 H HN 0.340 nan 8.280 nan 0.000 0.533 11 D N 1.538 121.958 120.400 0.034 0.000 2.117 11 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 11 D C 1.899 178.084 176.300 -0.192 0.000 0.982 11 D CA 0.910 54.880 54.000 -0.051 0.000 0.828 11 D CB 0.055 40.824 40.800 -0.051 0.000 0.967 11 D HN 0.383 nan 8.370 nan 0.000 0.464 12 K N -0.424 119.748 120.400 -0.381 0.000 2.103 12 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 12 K C 1.343 177.344 176.600 -0.998 0.000 1.052 12 K CA 0.964 56.791 56.287 -0.766 0.000 0.945 12 K CB 0.036 31.872 32.500 -1.107 0.000 0.722 12 K HN 0.238 nan 8.250 nan 0.000 0.443 13 Y N -1.049 119.056 120.300 -0.325 0.000 2.432 13 Y HA 0.267 4.817 4.550 0.000 0.000 0.252 13 Y C 2.116 177.958 175.900 -0.097 0.000 1.097 13 Y CA -0.318 57.595 58.100 -0.312 0.000 1.250 13 Y CB -0.243 37.809 38.460 -0.680 0.000 1.245 13 Y HN 0.022 nan 8.280 nan 0.000 0.522 14 G N 1.673 110.531 108.800 0.097 0.000 2.599 14 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.219 14 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.219 14 G C 1.558 176.519 174.900 0.103 0.000 1.193 14 G CA 1.811 47.004 45.100 0.154 0.000 0.778 14 G HN 0.376 nan 8.290 nan 0.000 0.589 15 N N 1.339 120.072 118.700 0.054 0.000 2.216 15 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 15 N C 2.601 178.145 175.510 0.056 0.000 1.017 15 N CA 1.131 54.208 53.050 0.044 0.000 0.861 15 N CB -0.415 38.084 38.487 0.020 0.000 0.986 15 N HN 0.374 nan 8.380 nan 0.000 0.428 16 A N 1.797 124.654 122.820 0.062 0.000 1.851 16 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 16 A C 2.614 180.250 177.584 0.086 0.000 1.195 16 A CA 1.582 53.663 52.037 0.072 0.000 0.622 16 A CB -1.073 17.982 19.000 0.092 0.000 0.831 16 A HN 0.083 nan 8.150 nan 0.000 0.444 17 V N -0.278 119.706 119.914 0.117 0.000 2.324 17 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 17 V C 2.522 178.679 176.094 0.105 0.000 1.060 17 V CA 2.228 64.603 62.300 0.126 0.000 1.042 17 V CB -0.869 31.073 31.823 0.198 0.000 0.650 17 V HN 0.603 nan 8.190 nan 0.000 0.450 18 L N 0.560 121.841 121.223 0.096 0.000 1.976 18 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 18 L C 2.506 179.419 176.870 0.072 0.000 1.071 18 L CA 2.436 57.322 54.840 0.077 0.000 0.746 18 L CB -1.257 40.839 42.059 0.063 0.000 0.890 18 L HN 0.230 nan 8.230 nan 0.000 0.432 19 A N -0.554 122.304 122.820 0.065 0.000 1.870 19 A HA -0.345 3.975 4.320 -0.000 0.000 0.219 19 A C 2.378 180.010 177.584 0.081 0.000 1.224 19 A CA 3.398 55.473 52.037 0.063 0.000 0.650 19 A CB -1.518 17.513 19.000 0.052 0.000 0.836 19 A HN 0.682 nan 8.150 nan 0.000 0.454 20 S N -0.177 115.572 115.700 0.081 0.000 2.359 20 S HA -0.048 4.422 4.470 -0.000 0.000 0.224 20 S C 2.099 176.790 174.600 0.152 0.000 1.035 20 S CA 1.342 59.601 58.200 0.098 0.000 1.018 20 S CB -1.412 61.823 63.200 0.058 0.000 0.876 20 S HN 0.904 nan 8.310 nan 0.000 0.448 21 G N 2.039 110.921 108.800 0.137 0.000 2.491 21 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.218 21 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.218 21 G C 1.666 176.697 174.900 0.218 0.000 1.180 21 G CA 1.150 46.364 45.100 0.189 0.000 0.774 21 G HN 0.723 nan 8.290 nan 0.000 0.562 22 A N -0.402 122.502 122.820 0.140 0.000 1.972 22 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 22 A C 2.509 180.159 177.584 0.110 0.000 1.169 22 A CA 2.472 54.571 52.037 0.103 0.000 0.635 22 A CB -0.726 18.314 19.000 0.067 0.000 0.810 22 A HN 0.337 nan 8.150 nan 0.000 0.446 23 T N -1.278 113.357 114.554 0.135 0.000 2.809 23 T HA -0.012 4.338 4.350 -0.000 0.000 0.260 23 T C 1.592 176.389 174.700 0.162 0.000 1.039 23 T CA 1.250 63.425 62.100 0.124 0.000 1.141 23 T CB -0.355 68.579 68.868 0.111 0.000 0.869 23 T HN 0.468 nan 8.240 nan 0.000 0.437 24 F N 1.463 121.452 119.950 0.064 0.000 2.065 24 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 24 F C 2.639 178.512 175.800 0.121 0.000 1.112 24 F CA 1.121 59.166 58.000 0.074 0.000 1.212 24 F CB -1.024 38.014 39.000 0.064 0.000 0.975 24 F HN 0.226 nan 8.300 nan 0.000 0.476 25 C N -0.278 119.047 119.300 0.042 0.000 2.413 25 C HA -0.158 4.302 4.460 -0.000 0.000 0.276 25 C C 2.863 177.897 174.990 0.074 0.000 1.236 25 C CA 1.542 60.572 59.018 0.020 0.000 1.735 25 C CB -1.372 26.434 27.740 0.110 0.000 2.031 25 C HN 0.430 nan 8.230 nan 0.000 0.474 26 V N 0.927 120.873 119.914 0.054 0.000 2.407 26 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 26 V C 2.700 178.843 176.094 0.083 0.000 1.055 26 V CA 2.213 64.553 62.300 0.067 0.000 1.049 26 V CB -0.910 30.939 31.823 0.044 0.000 0.662 26 V HN 0.703 nan 8.190 nan 0.000 0.455 27 A N -0.946 121.888 122.820 0.023 0.000 1.898 27 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 27 A C 2.364 179.946 177.584 -0.003 0.000 1.183 27 A CA 1.604 53.652 52.037 0.018 0.000 0.622 27 A CB -0.579 18.426 19.000 0.008 0.000 0.824 27 A HN 0.337 nan 8.150 nan 0.000 0.444 28 V N -1.480 118.339 119.914 -0.158 0.000 2.548 28 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 28 V C 2.015 178.046 176.094 -0.104 0.000 1.055 28 V CA 1.759 63.943 62.300 -0.194 0.000 1.065 28 V CB -0.633 30.915 31.823 -0.458 0.000 0.681 28 V HN 0.721 nan 8.190 nan 0.000 0.462 29 W N -0.292 120.968 121.300 -0.067 0.000 2.379 29 W HA -0.056 4.604 4.660 -0.000 0.000 0.307 29 W C 2.500 179.046 176.519 0.045 0.000 1.200 29 W CA 2.005 59.352 57.345 0.003 0.000 1.297 29 W CB -0.819 28.632 29.460 -0.015 0.000 1.140 29 W HN 0.046 nan 8.180 nan 0.000 0.507 30 V N -0.327 119.723 119.914 0.227 0.000 2.332 30 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 30 V C 1.852 178.026 176.094 0.133 0.000 1.055 30 V CA 2.164 64.555 62.300 0.153 0.000 1.038 30 V CB -1.209 30.681 31.823 0.112 0.000 0.651 30 V HN 0.281 nan 8.190 nan 0.000 0.450 31 Y N -0.108 120.202 120.300 0.016 0.000 2.200 31 Y HA -0.239 4.311 4.550 -0.000 0.000 0.290 31 Y C 2.539 178.435 175.900 -0.007 0.000 1.137 31 Y CA 2.236 60.334 58.100 -0.003 0.000 1.163 31 Y CB -0.121 38.320 38.460 -0.032 0.000 0.988 31 Y HN 0.177 nan 8.280 nan 0.000 0.518 32 M N -0.070 119.540 119.600 0.017 0.000 2.117 32 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 32 M C 2.158 178.438 176.300 -0.033 0.000 1.065 32 M CA 2.081 57.320 55.300 -0.101 0.000 1.114 32 M CB -0.393 32.087 32.600 -0.199 0.000 1.361 32 M HN 0.414 nan 8.290 nan 0.000 0.408 33 A N -0.263 122.636 122.820 0.132 0.000 1.969 33 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 33 A C 1.992 179.766 177.584 0.317 0.000 1.169 33 A CA 2.121 54.394 52.037 0.393 0.000 0.635 33 A CB -0.816 18.373 19.000 0.315 0.000 0.810 33 A HN 0.721 nan 8.150 nan 0.000 0.445 34 T N -5.885 108.713 114.554 0.075 0.000 2.959 34 T HA 0.154 4.504 4.350 -0.000 0.000 0.254 34 T C 1.263 175.907 174.700 -0.094 0.000 1.003 34 T CA 0.213 62.332 62.100 0.032 0.000 0.950 34 T CB 0.245 69.125 68.868 0.020 0.000 1.090 34 T HN 0.201 nan 8.240 nan 0.000 0.503 35 Q N 0.916 120.538 119.800 -0.297 0.000 2.217 35 Q HA 0.432 4.772 4.340 -0.000 0.000 0.217 35 Q C 1.306 177.087 176.000 -0.365 0.000 0.844 35 Q CA 0.182 55.745 55.803 -0.400 0.000 0.957 35 Q CB 0.926 29.214 28.738 -0.749 0.000 1.127 35 Q HN 0.874 nan 8.270 nan 0.000 0.503 36 I N -5.015 115.381 120.570 -0.290 0.000 3.966 36 I HA 0.499 4.669 4.170 -0.000 0.000 0.324 36 I C 0.660 176.694 176.117 -0.138 0.000 1.517 36 I CA -0.010 61.159 61.300 -0.217 0.000 1.117 36 I CB 0.672 38.530 38.000 -0.237 0.000 1.190 36 I HN 0.034 nan 8.210 nan 0.000 0.466 37 G N 2.535 111.266 108.800 -0.114 0.000 2.198 37 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 37 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 37 G C -0.021 174.801 174.900 -0.130 0.000 1.042 37 G CA 0.153 45.198 45.100 -0.091 0.000 0.791 37 G HN 0.526 nan 8.290 nan 0.000 0.502 38 I N 0.327 120.788 120.570 -0.181 0.000 2.471 38 I HA 0.210 4.380 4.170 -0.000 0.000 0.286 38 I C 0.767 176.678 176.117 -0.344 0.000 1.079 38 I CA -0.347 60.750 61.300 -0.339 0.000 1.398 38 I CB 1.009 38.694 38.000 -0.525 0.000 1.403 38 I HN 0.177 nan 8.210 nan 0.000 0.530 39 E N 5.988 126.003 120.200 -0.309 0.000 2.003 39 E HA 0.043 4.393 4.350 -0.000 0.000 0.279 39 E C -0.193 176.271 176.600 -0.226 0.000 1.132 39 E CA 0.107 56.393 56.400 -0.189 0.000 0.888 39 E CB 0.271 29.902 29.700 -0.116 0.000 1.056 39 E HN 0.383 nan 8.360 nan 0.000 0.399 40 W N 3.065 124.359 121.300 -0.011 0.000 2.770 40 W HA 0.092 4.752 4.660 0.000 0.000 0.256 40 W C 0.582 177.098 176.519 -0.005 0.000 1.291 40 W CA -0.039 57.303 57.345 -0.004 0.000 1.396 40 W CB -0.005 29.455 29.460 -0.001 0.000 1.114 40 W HN 0.577 nan 8.180 nan 0.000 0.637 41 N N 0.681 119.487 118.700 0.176 0.000 2.688 41 N HA -0.143 4.597 4.740 -0.000 0.000 0.258 41 N C -2.171 173.406 175.510 0.111 0.000 1.016 41 N CA 0.527 53.641 53.050 0.108 0.000 0.747 41 N CB -0.695 37.830 38.487 0.064 0.000 0.895 41 N HN 0.030 nan 8.380 nan 0.000 0.543 42 P HA 0.093 nan 4.420 nan 0.000 0.273 42 P C -0.045 177.279 177.300 0.040 0.000 1.250 42 P CA -0.366 62.775 63.100 0.068 0.000 0.793 42 P CB 0.596 32.324 31.700 0.046 0.000 1.011 43 S N 0.817 116.532 115.700 0.024 0.000 2.558 43 S HA 0.042 4.512 4.470 -0.000 0.000 0.293 43 S C -1.374 173.234 174.600 0.014 0.000 1.292 43 S CA -0.812 57.398 58.200 0.015 0.000 1.063 43 S CB -0.449 62.756 63.200 0.008 0.000 0.831 43 S HN 0.248 nan 8.310 nan 0.000 0.499 44 P HA 0.030 nan 4.420 nan 0.000 0.226 44 P C -0.191 177.114 177.300 0.009 0.000 1.153 44 P CA 0.198 63.304 63.100 0.011 0.000 0.777 44 P CB -0.031 31.674 31.700 0.008 0.000 0.794 45 V N 0.813 120.731 119.914 0.007 0.000 2.493 45 V HA 0.186 4.306 4.120 -0.000 0.000 0.292 45 V C 1.698 177.795 176.094 0.004 0.000 1.016 45 V CA 1.406 63.709 62.300 0.005 0.000 1.097 45 V CB -0.838 30.987 31.823 0.003 0.000 0.947 45 V HN 0.527 nan 8.190 nan 0.000 0.479 46 G N 4.830 113.634 108.800 0.006 0.000 2.168 46 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 46 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 46 G C 0.826 175.729 174.900 0.006 0.000 0.997 46 G CA 0.952 46.055 45.100 0.005 0.000 0.708 46 G HN 1.015 nan 8.290 nan 0.000 0.520 47 R N -2.193 118.312 120.500 0.008 0.000 2.676 47 R HA 0.457 4.797 4.340 -0.000 0.000 0.241 47 R C -0.154 176.154 176.300 0.013 0.000 0.964 47 R CA 0.458 56.564 56.100 0.010 0.000 1.054 47 R CB 0.654 30.959 30.300 0.009 0.000 1.603 47 R HN 0.381 nan 8.270 nan 0.000 0.577 48 V N 2.259 122.182 119.914 0.015 0.000 2.495 48 V HA 0.389 4.509 4.120 -0.000 0.000 0.298 48 V C -0.522 175.584 176.094 0.021 0.000 1.031 48 V CA -0.621 61.690 62.300 0.018 0.000 0.871 48 V CB 1.893 33.727 31.823 0.018 0.000 0.988 48 V HN 0.203 nan 8.190 nan 0.000 0.432 49 T N 6.748 121.316 114.554 0.023 0.000 2.723 49 T HA 0.350 4.700 4.350 -0.000 0.000 0.297 49 T C -2.208 172.513 174.700 0.036 0.000 0.925 49 T CA -0.766 61.350 62.100 0.026 0.000 1.030 49 T CB 0.647 69.529 68.868 0.023 0.000 0.905 49 T HN 0.474 nan 8.240 nan 0.000 0.502 50 P HA 0.247 nan 4.420 nan 0.000 0.268 50 P C -0.324 177.020 177.300 0.074 0.000 1.205 50 P CA -0.338 62.800 63.100 0.064 0.000 0.771 50 P CB 0.579 32.320 31.700 0.069 0.000 0.858 51 K N 1.716 122.177 120.400 0.101 0.000 2.422 51 K HA 0.215 4.535 4.320 -0.000 0.000 0.251 51 K C -0.482 176.204 176.600 0.143 0.000 0.933 51 K CA -0.734 55.609 56.287 0.094 0.000 0.798 51 K CB 1.387 33.934 32.500 0.077 0.000 1.238 51 K HN 0.277 nan 8.250 nan 0.000 0.428 52 E N 3.756 123.997 120.200 0.068 0.000 2.529 52 E HA -0.119 4.231 4.350 -0.000 0.000 0.259 52 E C 0.239 176.867 176.600 0.046 0.000 0.966 52 E CA 0.469 56.859 56.400 -0.017 0.000 0.937 52 E CB 0.254 29.904 29.700 -0.082 0.000 0.923 52 E HN 0.725 nan 8.360 nan 0.000 0.468 53 W N 3.154 124.454 121.300 0.001 0.000 2.904 53 W HA 0.211 4.871 4.660 -0.000 0.000 0.265 53 W C 0.754 177.273 176.519 0.001 0.000 1.138 53 W CA -0.530 56.816 57.345 0.001 0.000 1.455 53 W CB -0.061 29.400 29.460 0.002 0.000 0.924 53 W HN 0.277 nan 8.180 nan 0.000 0.619 54 R N 0.000 119.896 120.500 -1.007 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.471 56.100 -1.049 0.000 0.921 54 R CB 0.000 29.512 30.300 -1.313 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535