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 3ag4_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 -0.018 0.000 1.274 6 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 6 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 7 P HA 0.393 nan 4.420 nan 0.000 0.266 7 P C -0.614 176.652 177.300 -0.057 0.000 1.195 7 P CA 0.313 63.384 63.100 -0.049 0.000 0.768 7 P CB 0.768 32.419 31.700 -0.081 0.000 0.838 8 D N 0.795 121.169 120.400 -0.042 0.000 2.530 8 D HA 0.043 4.683 4.640 -0.000 0.000 0.282 8 D C 1.018 177.257 176.300 -0.102 0.000 1.204 8 D CA -0.670 53.308 54.000 -0.036 0.000 1.093 8 D CB -0.250 40.557 40.800 0.013 0.000 1.154 8 D HN 0.248 nan 8.370 nan 0.000 0.593 9 F N 0.106 119.896 119.950 -0.267 0.000 2.095 9 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 9 F C 2.345 177.994 175.800 -0.251 0.000 1.104 9 F CA 1.836 59.680 58.000 -0.260 0.000 1.232 9 F CB -0.065 38.730 39.000 -0.340 0.000 0.987 9 F HN 0.267 nan 8.300 nan 0.000 0.475 10 H N -0.337 118.899 119.070 0.275 0.000 2.389 10 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 10 H C 1.858 177.192 175.328 0.009 0.000 1.081 10 H CA 1.425 57.585 56.048 0.186 0.000 1.345 10 H CB -0.812 29.052 29.762 0.170 0.000 1.393 10 H HN 0.318 nan 8.280 nan 0.000 0.520 11 D N 1.435 121.850 120.400 0.024 0.000 2.104 11 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 11 D C 2.067 178.251 176.300 -0.193 0.000 0.994 11 D CA 1.085 55.050 54.000 -0.059 0.000 0.830 11 D CB -0.020 40.746 40.800 -0.055 0.000 0.959 11 D HN 0.395 nan 8.370 nan 0.000 0.452 12 K N -0.565 119.593 120.400 -0.403 0.000 2.062 12 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 12 K C 1.642 177.803 176.600 -0.731 0.000 1.051 12 K CA 0.976 56.834 56.287 -0.715 0.000 0.941 12 K CB 0.016 31.769 32.500 -1.244 0.000 0.719 12 K HN 0.262 nan 8.250 nan 0.000 0.440 13 Y N -0.875 119.211 120.300 -0.358 0.000 2.430 13 Y HA 0.246 4.796 4.550 0.000 0.000 0.254 13 Y C 2.192 178.023 175.900 -0.116 0.000 1.088 13 Y CA -0.248 57.648 58.100 -0.340 0.000 1.267 13 Y CB -0.545 37.496 38.460 -0.699 0.000 1.204 13 Y HN 0.034 nan 8.280 nan 0.000 0.515 14 G N 1.520 110.385 108.800 0.107 0.000 2.624 14 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.221 14 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.221 14 G C 1.628 176.596 174.900 0.113 0.000 1.169 14 G CA 1.881 47.084 45.100 0.171 0.000 0.771 14 G HN 0.298 nan 8.290 nan 0.000 0.598 15 N N 1.137 119.878 118.700 0.067 0.000 2.084 15 N HA -0.055 4.685 4.740 -0.000 0.000 0.190 15 N C 2.545 178.091 175.510 0.061 0.000 1.030 15 N CA 1.499 54.581 53.050 0.052 0.000 0.849 15 N CB -0.741 37.762 38.487 0.027 0.000 1.012 15 N HN 0.356 nan 8.380 nan 0.000 0.423 16 A N 0.813 123.672 122.820 0.066 0.000 1.902 16 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 16 A C 2.540 180.169 177.584 0.076 0.000 1.181 16 A CA 1.325 53.401 52.037 0.066 0.000 0.623 16 A CB -0.828 18.215 19.000 0.072 0.000 0.818 16 A HN 0.103 nan 8.150 nan 0.000 0.443 17 V N -0.235 119.740 119.914 0.103 0.000 2.287 17 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 17 V C 2.493 178.649 176.094 0.104 0.000 1.053 17 V CA 2.072 64.442 62.300 0.116 0.000 1.027 17 V CB -0.854 31.079 31.823 0.183 0.000 0.646 17 V HN 0.588 nan 8.190 nan 0.000 0.447 18 L N 0.681 121.963 121.223 0.099 0.000 1.989 18 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 18 L C 2.450 179.367 176.870 0.078 0.000 1.071 18 L CA 2.545 57.434 54.840 0.083 0.000 0.749 18 L CB -1.097 41.003 42.059 0.069 0.000 0.890 18 L HN 0.239 nan 8.230 nan 0.000 0.431 19 A N -1.045 121.817 122.820 0.070 0.000 1.858 19 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 19 A C 2.392 180.024 177.584 0.079 0.000 1.190 19 A CA 2.251 54.327 52.037 0.064 0.000 0.617 19 A CB -1.133 17.898 19.000 0.052 0.000 0.827 19 A HN 0.644 nan 8.150 nan 0.000 0.443 20 S N -0.488 115.260 115.700 0.080 0.000 2.428 20 S HA 0.085 4.555 4.470 -0.000 0.000 0.230 20 S C 1.982 176.672 174.600 0.150 0.000 1.014 20 S CA 0.991 59.249 58.200 0.097 0.000 0.957 20 S CB -0.912 62.323 63.200 0.059 0.000 0.784 20 S HN 0.674 nan 8.310 nan 0.000 0.499 21 G N 2.018 110.900 108.800 0.138 0.000 2.459 21 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.217 21 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.217 21 G C 1.675 176.705 174.900 0.216 0.000 1.183 21 G CA 0.904 46.117 45.100 0.189 0.000 0.776 21 G HN 0.728 nan 8.290 nan 0.000 0.552 22 A N 0.005 122.909 122.820 0.140 0.000 1.877 22 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 22 A C 2.542 180.191 177.584 0.109 0.000 1.186 22 A CA 2.506 54.604 52.037 0.101 0.000 0.620 22 A CB -0.956 18.085 19.000 0.067 0.000 0.822 22 A HN 0.312 nan 8.150 nan 0.000 0.443 23 T N -0.784 113.846 114.554 0.127 0.000 2.701 23 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 23 T C 1.632 176.429 174.700 0.163 0.000 1.040 23 T CA 1.527 63.700 62.100 0.122 0.000 1.147 23 T CB -0.431 68.506 68.868 0.114 0.000 0.865 23 T HN 0.479 nan 8.240 nan 0.000 0.426 24 F N 1.417 121.406 119.950 0.065 0.000 2.065 24 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 24 F C 2.680 178.556 175.800 0.127 0.000 1.112 24 F CA 1.144 59.190 58.000 0.077 0.000 1.212 24 F CB -1.053 37.986 39.000 0.064 0.000 0.975 24 F HN 0.243 nan 8.300 nan 0.000 0.476 25 C N -0.084 119.215 119.300 -0.002 0.000 2.398 25 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 25 C C 2.808 177.836 174.990 0.063 0.000 1.222 25 C CA 1.642 60.654 59.018 -0.010 0.000 1.746 25 C CB -1.367 26.428 27.740 0.092 0.000 2.039 25 C HN 0.435 nan 8.230 nan 0.000 0.470 26 V N 1.246 121.187 119.914 0.045 0.000 2.343 26 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 26 V C 2.808 178.950 176.094 0.080 0.000 1.051 26 V CA 2.213 64.551 62.300 0.064 0.000 1.036 26 V CB -1.205 30.643 31.823 0.040 0.000 0.654 26 V HN 0.712 nan 8.190 nan 0.000 0.451 27 A N -0.586 122.247 122.820 0.022 0.000 1.873 27 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 27 A C 2.440 180.030 177.584 0.011 0.000 1.186 27 A CA 1.939 53.991 52.037 0.025 0.000 0.616 27 A CB -0.782 18.229 19.000 0.018 0.000 0.823 27 A HN 0.334 nan 8.150 nan 0.000 0.442 28 V N -1.594 118.232 119.914 -0.147 0.000 2.515 28 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 28 V C 2.073 178.134 176.094 -0.055 0.000 1.058 28 V CA 1.889 64.090 62.300 -0.165 0.000 1.064 28 V CB -0.628 30.936 31.823 -0.431 0.000 0.675 28 V HN 0.732 nan 8.190 nan 0.000 0.461 29 W N -0.505 120.753 121.300 -0.069 0.000 2.418 29 W HA -0.024 4.636 4.660 -0.000 0.000 0.292 29 W C 2.424 178.967 176.519 0.039 0.000 1.213 29 W CA 1.710 59.054 57.345 -0.000 0.000 1.283 29 W CB -0.664 28.785 29.460 -0.018 0.000 1.119 29 W HN 0.055 nan 8.180 nan 0.000 0.542 30 V N -0.257 119.797 119.914 0.232 0.000 2.237 30 V HA -0.365 3.755 4.120 -0.000 0.000 0.245 30 V C 1.914 178.085 176.094 0.129 0.000 1.046 30 V CA 2.147 64.538 62.300 0.152 0.000 1.007 30 V CB -1.351 30.541 31.823 0.113 0.000 0.638 30 V HN 0.235 nan 8.190 nan 0.000 0.445 31 Y N -0.039 120.278 120.300 0.027 0.000 2.069 31 Y HA -0.385 4.165 4.550 -0.000 0.000 0.278 31 Y C 2.667 178.574 175.900 0.011 0.000 1.175 31 Y CA 2.688 60.793 58.100 0.007 0.000 1.134 31 Y CB -0.253 38.194 38.460 -0.023 0.000 0.965 31 Y HN 0.146 nan 8.280 nan 0.000 0.498 32 M N -0.209 119.402 119.600 0.018 0.000 2.082 32 M HA -0.270 4.210 4.480 -0.000 0.000 0.258 32 M C 2.214 178.522 176.300 0.014 0.000 1.069 32 M CA 2.300 57.555 55.300 -0.075 0.000 1.102 32 M CB -0.469 32.037 32.600 -0.157 0.000 1.336 32 M HN 0.502 nan 8.290 nan 0.000 0.404 33 A N -0.926 121.993 122.820 0.165 0.000 2.014 33 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 33 A C 1.897 179.682 177.584 0.335 0.000 1.163 33 A CA 1.906 54.184 52.037 0.402 0.000 0.652 33 A CB -0.642 18.526 19.000 0.281 0.000 0.808 33 A HN 0.703 nan 8.150 nan 0.000 0.449 34 T N -5.744 108.862 114.554 0.086 0.000 2.958 34 T HA 0.133 4.483 4.350 -0.000 0.000 0.256 34 T C 1.172 175.827 174.700 -0.075 0.000 0.983 34 T CA 0.119 62.245 62.100 0.044 0.000 0.924 34 T CB 0.185 69.066 68.868 0.022 0.000 1.136 34 T HN 0.198 nan 8.240 nan 0.000 0.506 35 Q N 1.046 120.689 119.800 -0.262 0.000 2.247 35 Q HA 0.434 4.774 4.340 -0.000 0.000 0.211 35 Q C 1.457 177.235 176.000 -0.369 0.000 0.861 35 Q CA 0.177 55.753 55.803 -0.378 0.000 0.949 35 Q CB 0.788 29.074 28.738 -0.753 0.000 1.115 35 Q HN 0.873 nan 8.270 nan 0.000 0.507 36 I N -5.091 115.309 120.570 -0.283 0.000 4.102 36 I HA 0.488 4.658 4.170 -0.000 0.000 0.325 36 I C 0.750 176.785 176.117 -0.137 0.000 1.471 36 I CA 0.217 61.389 61.300 -0.213 0.000 1.133 36 I CB 0.670 38.534 38.000 -0.226 0.000 1.184 36 I HN 0.059 nan 8.210 nan 0.000 0.451 37 G N 2.484 111.215 108.800 -0.115 0.000 2.148 37 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 37 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 37 G C 0.164 174.974 174.900 -0.151 0.000 0.981 37 G CA 0.203 45.244 45.100 -0.099 0.000 0.670 37 G HN 0.502 nan 8.290 nan 0.000 0.528 38 I N 0.853 121.291 120.570 -0.219 0.000 2.741 38 I HA 0.130 4.300 4.170 -0.000 0.000 0.288 38 I C 0.807 176.657 176.117 -0.445 0.000 1.192 38 I CA 0.242 61.298 61.300 -0.407 0.000 1.426 38 I CB 0.716 38.337 38.000 -0.631 0.000 1.367 38 I HN 0.185 nan 8.210 nan 0.000 0.563 39 E N 6.506 126.478 120.200 -0.379 0.000 2.001 39 E HA 0.095 4.445 4.350 -0.000 0.000 0.279 39 E C -0.103 176.344 176.600 -0.255 0.000 1.045 39 E CA -0.169 56.097 56.400 -0.224 0.000 0.833 39 E CB 0.315 29.946 29.700 -0.115 0.000 1.077 39 E HN 0.388 nan 8.360 nan 0.000 0.397 40 W N 3.200 124.494 121.300 -0.011 0.000 2.519 40 W HA 0.017 4.677 4.660 0.000 0.000 0.266 40 W C 0.617 177.133 176.519 -0.005 0.000 1.253 40 W CA 0.237 57.579 57.345 -0.004 0.000 1.274 40 W CB -0.074 29.385 29.460 -0.002 0.000 1.114 40 W HN 0.596 nan 8.180 nan 0.000 0.596 41 N N 0.443 119.256 118.700 0.188 0.000 2.667 41 N HA -0.143 4.597 4.740 -0.000 0.000 0.263 41 N C -2.192 173.386 175.510 0.113 0.000 1.038 41 N CA 0.563 53.679 53.050 0.111 0.000 0.749 41 N CB -0.653 37.872 38.487 0.063 0.000 0.892 41 N HN 0.040 nan 8.380 nan 0.000 0.546 42 P HA 0.175 nan 4.420 nan 0.000 0.277 42 P C -0.167 177.159 177.300 0.042 0.000 1.271 42 P CA -0.527 62.616 63.100 0.072 0.000 0.795 42 P CB 0.666 32.399 31.700 0.054 0.000 1.101 43 S N 0.760 116.476 115.700 0.025 0.000 2.558 43 S HA 0.058 4.528 4.470 -0.000 0.000 0.293 43 S C -1.436 173.173 174.600 0.015 0.000 1.292 43 S CA -0.806 57.404 58.200 0.016 0.000 1.063 43 S CB -0.410 62.795 63.200 0.008 0.000 0.831 43 S HN 0.282 nan 8.310 nan 0.000 0.499 44 P HA 0.130 nan 4.420 nan 0.000 0.255 44 P C -0.138 177.168 177.300 0.010 0.000 1.248 44 P CA -0.117 62.991 63.100 0.012 0.000 0.807 44 P CB -0.073 31.633 31.700 0.011 0.000 1.150 45 V N 1.524 121.443 119.914 0.008 0.000 2.452 45 V HA 0.160 4.280 4.120 -0.000 0.000 0.286 45 V C 1.806 177.903 176.094 0.006 0.000 0.995 45 V CA 1.745 64.049 62.300 0.006 0.000 1.116 45 V CB -1.031 30.794 31.823 0.004 0.000 0.954 45 V HN 0.550 nan 8.190 nan 0.000 0.473 46 G N 5.348 114.152 108.800 0.007 0.000 2.168 46 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.263 46 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.263 46 G C 0.825 175.729 174.900 0.007 0.000 0.977 46 G CA 0.933 46.036 45.100 0.006 0.000 0.659 46 G HN 0.900 nan 8.290 nan 0.000 0.533 47 R N -1.539 118.967 120.500 0.009 0.000 2.257 47 R HA 0.585 4.925 4.340 -0.000 0.000 0.195 47 R C 0.704 177.013 176.300 0.014 0.000 0.921 47 R CA 0.380 56.487 56.100 0.011 0.000 1.069 47 R CB 0.336 30.642 30.300 0.011 0.000 1.115 47 R HN 0.343 nan 8.270 nan 0.000 0.571 48 V N 2.284 122.207 119.914 0.016 0.000 2.481 48 V HA 0.302 4.422 4.120 -0.000 0.000 0.286 48 V C -0.386 175.721 176.094 0.021 0.000 1.042 48 V CA -0.542 61.769 62.300 0.019 0.000 0.928 48 V CB 1.752 33.586 31.823 0.019 0.000 0.986 48 V HN 0.282 nan 8.190 nan 0.000 0.462 49 T N 6.974 121.542 114.554 0.023 0.000 2.727 49 T HA 0.351 4.701 4.350 -0.000 0.000 0.298 49 T C -2.239 172.482 174.700 0.036 0.000 0.942 49 T CA -0.750 61.365 62.100 0.026 0.000 0.997 49 T CB 0.789 69.671 68.868 0.023 0.000 0.917 49 T HN 0.493 nan 8.240 nan 0.000 0.487 50 P HA 0.250 nan 4.420 nan 0.000 0.268 50 P C -0.272 177.072 177.300 0.074 0.000 1.204 50 P CA -0.363 62.775 63.100 0.063 0.000 0.768 50 P CB 0.627 32.368 31.700 0.070 0.000 0.842 51 K N 2.130 122.589 120.400 0.099 0.000 2.316 51 K HA 0.194 4.514 4.320 -0.000 0.000 0.251 51 K C -0.346 176.343 176.600 0.148 0.000 0.934 51 K CA -0.704 55.640 56.287 0.094 0.000 0.802 51 K CB 1.274 33.821 32.500 0.078 0.000 1.171 51 K HN 0.359 nan 8.250 nan 0.000 0.426 52 E N 3.801 124.050 120.200 0.082 0.000 2.529 52 E HA -0.125 4.225 4.350 -0.000 0.000 0.259 52 E C 0.423 177.072 176.600 0.081 0.000 0.966 52 E CA 0.497 56.907 56.400 0.017 0.000 0.937 52 E CB 0.256 29.922 29.700 -0.056 0.000 0.923 52 E HN 0.686 nan 8.360 nan 0.000 0.468 53 W N 3.959 125.260 121.300 0.001 0.000 3.097 53 W HA 0.107 4.767 4.660 -0.000 0.000 0.245 53 W C 0.779 177.298 176.519 0.001 0.000 1.120 53 W CA -0.321 57.024 57.345 0.001 0.000 1.468 53 W CB -0.166 29.295 29.460 0.002 0.000 0.851 53 W HN 0.284 nan 8.180 nan 0.000 0.692 54 R N 0.000 120.070 120.500 -0.716 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.759 56.100 -0.568 0.000 0.921 54 R CB 0.000 29.641 30.300 -1.099 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535