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 3ag2_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 0.000 177.574 177.584 -0.017 0.000 1.274 6 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 6 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 7 P HA 0.386 nan 4.420 nan 0.000 0.267 7 P C -0.573 176.692 177.300 -0.057 0.000 1.205 7 P CA 0.271 63.341 63.100 -0.049 0.000 0.765 7 P CB 0.690 32.342 31.700 -0.080 0.000 0.828 8 D N 1.279 121.656 120.400 -0.039 0.000 2.469 8 D HA -0.000 4.640 4.640 -0.000 0.000 0.278 8 D C 0.956 177.207 176.300 -0.080 0.000 1.231 8 D CA -0.606 53.375 54.000 -0.032 0.000 1.075 8 D CB -0.202 40.597 40.800 -0.001 0.000 1.121 8 D HN 0.271 nan 8.370 nan 0.000 0.571 9 F N -0.185 119.606 119.950 -0.264 0.000 2.171 9 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 9 F C 2.183 177.864 175.800 -0.199 0.000 1.090 9 F CA 1.604 59.469 58.000 -0.226 0.000 1.293 9 F CB 0.036 38.865 39.000 -0.285 0.000 1.013 9 F HN 0.262 nan 8.300 nan 0.000 0.486 10 H N -0.676 118.552 119.070 0.263 0.000 2.448 10 H HA -0.043 4.513 4.556 -0.000 0.000 0.292 10 H C 1.683 177.015 175.328 0.007 0.000 1.035 10 H CA 1.180 57.341 56.048 0.188 0.000 1.349 10 H CB -0.606 29.268 29.762 0.187 0.000 1.425 10 H HN 0.320 nan 8.280 nan 0.000 0.539 11 D N 1.691 122.109 120.400 0.030 0.000 2.097 11 D HA -0.110 4.530 4.640 -0.000 0.000 0.195 11 D C 2.044 178.235 176.300 -0.182 0.000 0.989 11 D CA 0.976 54.945 54.000 -0.052 0.000 0.827 11 D CB 0.087 40.855 40.800 -0.053 0.000 0.966 11 D HN 0.367 nan 8.370 nan 0.000 0.456 12 K N -0.232 119.940 120.400 -0.380 0.000 1.984 12 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 12 K C 1.736 177.925 176.600 -0.686 0.000 1.046 12 K CA 1.172 57.041 56.287 -0.698 0.000 0.934 12 K CB -0.141 31.586 32.500 -1.288 0.000 0.717 12 K HN 0.281 nan 8.250 nan 0.000 0.438 13 Y N -0.770 119.316 120.300 -0.355 0.000 2.481 13 Y HA 0.258 4.808 4.550 0.000 0.000 0.247 13 Y C 2.030 177.856 175.900 -0.122 0.000 1.151 13 Y CA -0.231 57.682 58.100 -0.311 0.000 1.238 13 Y CB -0.249 37.886 38.460 -0.543 0.000 1.179 13 Y HN 0.074 nan 8.280 nan 0.000 0.524 14 G N 1.375 110.219 108.800 0.072 0.000 2.529 14 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.219 14 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.219 14 G C 1.644 176.604 174.900 0.101 0.000 1.177 14 G CA 1.648 46.837 45.100 0.149 0.000 0.773 14 G HN 0.292 nan 8.290 nan 0.000 0.573 15 N N 1.094 119.828 118.700 0.056 0.000 2.142 15 N HA -0.035 4.705 4.740 -0.000 0.000 0.186 15 N C 2.531 178.074 175.510 0.054 0.000 1.023 15 N CA 1.284 54.361 53.050 0.046 0.000 0.852 15 N CB -0.552 37.949 38.487 0.022 0.000 0.998 15 N HN 0.334 nan 8.380 nan 0.000 0.424 16 A N 0.893 123.749 122.820 0.059 0.000 1.902 16 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 16 A C 2.535 180.163 177.584 0.072 0.000 1.181 16 A CA 1.231 53.305 52.037 0.062 0.000 0.623 16 A CB -0.838 18.203 19.000 0.067 0.000 0.818 16 A HN 0.085 nan 8.150 nan 0.000 0.443 17 V N -0.136 119.836 119.914 0.096 0.000 2.282 17 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 17 V C 2.508 178.661 176.094 0.098 0.000 1.057 17 V CA 2.144 64.509 62.300 0.108 0.000 1.032 17 V CB -0.870 31.053 31.823 0.166 0.000 0.645 17 V HN 0.601 nan 8.190 nan 0.000 0.447 18 L N 0.720 121.998 121.223 0.092 0.000 1.989 18 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 18 L C 2.467 179.381 176.870 0.073 0.000 1.071 18 L CA 2.566 57.452 54.840 0.077 0.000 0.749 18 L CB -1.147 40.951 42.059 0.064 0.000 0.890 18 L HN 0.238 nan 8.230 nan 0.000 0.431 19 A N -0.946 121.913 122.820 0.065 0.000 1.858 19 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 19 A C 2.397 180.027 177.584 0.076 0.000 1.190 19 A CA 2.491 54.564 52.037 0.061 0.000 0.617 19 A CB -1.188 17.842 19.000 0.049 0.000 0.827 19 A HN 0.667 nan 8.150 nan 0.000 0.443 20 S N -0.704 115.043 115.700 0.079 0.000 2.461 20 S HA 0.125 4.595 4.470 -0.000 0.000 0.228 20 S C 1.950 176.641 174.600 0.152 0.000 1.005 20 S CA 0.945 59.203 58.200 0.098 0.000 0.942 20 S CB -0.778 62.460 63.200 0.065 0.000 0.776 20 S HN 0.670 nan 8.310 nan 0.000 0.514 21 G N 1.968 110.851 108.800 0.139 0.000 2.433 21 G HA2 0.031 3.991 3.960 -0.000 0.000 0.216 21 G HA3 0.031 3.991 3.960 -0.000 0.000 0.216 21 G C 1.670 176.694 174.900 0.208 0.000 1.186 21 G CA 0.795 46.006 45.100 0.185 0.000 0.779 21 G HN 0.718 nan 8.290 nan 0.000 0.543 22 A N 0.008 122.909 122.820 0.135 0.000 1.902 22 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 22 A C 2.530 180.177 177.584 0.106 0.000 1.181 22 A CA 2.468 54.565 52.037 0.099 0.000 0.623 22 A CB -0.938 18.100 19.000 0.064 0.000 0.818 22 A HN 0.305 nan 8.150 nan 0.000 0.443 23 T N -0.818 113.810 114.554 0.123 0.000 2.701 23 T HA -0.107 4.243 4.350 -0.000 0.000 0.263 23 T C 1.630 176.429 174.700 0.165 0.000 1.040 23 T CA 1.578 63.751 62.100 0.121 0.000 1.147 23 T CB -0.404 68.531 68.868 0.112 0.000 0.865 23 T HN 0.493 nan 8.240 nan 0.000 0.426 24 F N 1.261 121.250 119.950 0.064 0.000 2.095 24 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 24 F C 2.641 178.514 175.800 0.122 0.000 1.104 24 F CA 0.904 58.949 58.000 0.074 0.000 1.232 24 F CB -1.028 38.009 39.000 0.062 0.000 0.987 24 F HN 0.238 nan 8.300 nan 0.000 0.475 25 C N -0.060 119.247 119.300 0.010 0.000 2.413 25 C HA -0.166 4.294 4.460 -0.000 0.000 0.277 25 C C 2.792 177.816 174.990 0.056 0.000 1.228 25 C CA 1.658 60.670 59.018 -0.011 0.000 1.731 25 C CB -1.342 26.464 27.740 0.110 0.000 2.042 25 C HN 0.414 nan 8.230 nan 0.000 0.468 26 V N 1.399 121.338 119.914 0.043 0.000 2.407 26 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 26 V C 2.818 178.956 176.094 0.074 0.000 1.055 26 V CA 2.198 64.534 62.300 0.059 0.000 1.049 26 V CB -1.267 30.578 31.823 0.038 0.000 0.662 26 V HN 0.715 nan 8.190 nan 0.000 0.455 27 A N -0.539 122.292 122.820 0.017 0.000 1.873 27 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 27 A C 2.446 180.037 177.584 0.012 0.000 1.186 27 A CA 1.988 54.038 52.037 0.020 0.000 0.616 27 A CB -0.775 18.233 19.000 0.013 0.000 0.823 27 A HN 0.335 nan 8.150 nan 0.000 0.442 28 V N -1.703 118.123 119.914 -0.146 0.000 2.548 28 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 28 V C 2.058 178.124 176.094 -0.046 0.000 1.055 28 V CA 1.798 63.996 62.300 -0.170 0.000 1.065 28 V CB -0.591 30.950 31.823 -0.470 0.000 0.681 28 V HN 0.734 nan 8.190 nan 0.000 0.462 29 W N -0.447 120.817 121.300 -0.060 0.000 2.409 29 W HA -0.036 4.624 4.660 -0.000 0.000 0.299 29 W C 2.446 178.986 176.519 0.036 0.000 1.203 29 W CA 1.843 59.188 57.345 0.000 0.000 1.298 29 W CB -0.670 28.776 29.460 -0.025 0.000 1.127 29 W HN 0.035 nan 8.180 nan 0.000 0.528 30 V N -0.137 119.920 119.914 0.239 0.000 2.287 30 V HA -0.379 3.741 4.120 -0.000 0.000 0.248 30 V C 1.857 178.024 176.094 0.123 0.000 1.053 30 V CA 2.183 64.572 62.300 0.148 0.000 1.027 30 V CB -1.308 30.581 31.823 0.110 0.000 0.646 30 V HN 0.270 nan 8.190 nan 0.000 0.447 31 Y N -0.090 120.229 120.300 0.033 0.000 2.070 31 Y HA -0.337 4.213 4.550 -0.000 0.000 0.280 31 Y C 2.687 178.597 175.900 0.016 0.000 1.148 31 Y CA 2.573 60.680 58.100 0.011 0.000 1.125 31 Y CB -0.236 38.210 38.460 -0.023 0.000 0.975 31 Y HN 0.135 nan 8.280 nan 0.000 0.492 32 M N -0.009 119.591 119.600 0.000 0.000 2.106 32 M HA -0.269 4.211 4.480 -0.000 0.000 0.259 32 M C 2.194 178.493 176.300 -0.002 0.000 1.068 32 M CA 2.321 57.575 55.300 -0.077 0.000 1.100 32 M CB -0.527 31.985 32.600 -0.147 0.000 1.351 32 M HN 0.487 nan 8.290 nan 0.000 0.404 33 A N -0.683 122.229 122.820 0.153 0.000 1.968 33 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 33 A C 1.969 179.737 177.584 0.306 0.000 1.169 33 A CA 2.126 54.391 52.037 0.380 0.000 0.638 33 A CB -0.759 18.396 19.000 0.258 0.000 0.812 33 A HN 0.724 nan 8.150 nan 0.000 0.446 34 T N -5.690 108.905 114.554 0.067 0.000 2.959 34 T HA 0.129 4.479 4.350 -0.000 0.000 0.254 34 T C 1.262 175.905 174.700 -0.095 0.000 1.003 34 T CA 0.211 62.324 62.100 0.022 0.000 0.950 34 T CB 0.182 69.054 68.868 0.006 0.000 1.090 34 T HN 0.217 nan 8.240 nan 0.000 0.503 35 Q N 1.039 120.661 119.800 -0.298 0.000 2.247 35 Q HA 0.427 4.767 4.340 -0.000 0.000 0.211 35 Q C 1.573 177.374 176.000 -0.332 0.000 0.861 35 Q CA 0.225 55.797 55.803 -0.385 0.000 0.949 35 Q CB 0.735 29.006 28.738 -0.777 0.000 1.115 35 Q HN 0.866 nan 8.270 nan 0.000 0.507 36 I N -4.969 115.441 120.570 -0.266 0.000 4.050 36 I HA 0.493 4.663 4.170 -0.000 0.000 0.327 36 I C 0.672 176.720 176.117 -0.116 0.000 1.473 36 I CA 0.254 61.447 61.300 -0.180 0.000 1.124 36 I CB 0.664 38.557 38.000 -0.179 0.000 1.129 36 I HN 0.066 nan 8.210 nan 0.000 0.428 37 G N 2.516 111.256 108.800 -0.099 0.000 2.137 37 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.237 37 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.237 37 G C 0.086 174.909 174.900 -0.129 0.000 1.002 37 G CA 0.042 45.092 45.100 -0.084 0.000 0.702 37 G HN 0.479 nan 8.290 nan 0.000 0.515 38 I N 0.690 121.153 120.570 -0.178 0.000 2.683 38 I HA 0.160 4.330 4.170 -0.000 0.000 0.286 38 I C 0.805 176.682 176.117 -0.400 0.000 1.175 38 I CA 0.065 61.153 61.300 -0.353 0.000 1.429 38 I CB 0.844 38.526 38.000 -0.530 0.000 1.371 38 I HN 0.167 nan 8.210 nan 0.000 0.569 39 E N 6.136 126.110 120.200 -0.378 0.000 2.001 39 E HA 0.089 4.439 4.350 -0.000 0.000 0.279 39 E C -0.120 176.291 176.600 -0.315 0.000 1.045 39 E CA -0.101 56.150 56.400 -0.248 0.000 0.833 39 E CB 0.349 29.970 29.700 -0.132 0.000 1.077 39 E HN 0.371 nan 8.360 nan 0.000 0.397 40 W N 3.185 124.480 121.300 -0.009 0.000 2.518 40 W HA 0.059 4.719 4.660 0.000 0.000 0.273 40 W C 0.601 177.117 176.519 -0.004 0.000 1.247 40 W CA 0.234 57.578 57.345 -0.003 0.000 1.288 40 W CB -0.079 29.381 29.460 -0.000 0.000 1.107 40 W HN 0.606 nan 8.180 nan 0.000 0.586 41 N N 0.358 119.165 118.700 0.178 0.000 2.671 41 N HA -0.141 4.599 4.740 -0.000 0.000 0.261 41 N C -2.142 173.437 175.510 0.115 0.000 1.053 41 N CA 0.551 53.664 53.050 0.105 0.000 0.732 41 N CB -0.713 37.808 38.487 0.057 0.000 0.887 41 N HN 0.038 nan 8.380 nan 0.000 0.546 42 P HA 0.175 nan 4.420 nan 0.000 0.279 42 P C -0.173 177.154 177.300 0.046 0.000 1.282 42 P CA -0.525 62.623 63.100 0.080 0.000 0.788 42 P CB 0.616 32.354 31.700 0.063 0.000 1.139 43 S N 0.344 116.060 115.700 0.027 0.000 2.549 43 S HA 0.120 4.590 4.470 -0.000 0.000 0.286 43 S C -1.409 173.200 174.600 0.015 0.000 1.314 43 S CA -1.040 57.171 58.200 0.017 0.000 1.062 43 S CB -0.321 62.885 63.200 0.009 0.000 0.865 43 S HN 0.252 nan 8.310 nan 0.000 0.498 44 P HA 0.048 nan 4.420 nan 0.000 0.233 44 P C 0.007 177.313 177.300 0.010 0.000 1.167 44 P CA 0.117 63.224 63.100 0.012 0.000 0.770 44 P CB -0.101 31.604 31.700 0.008 0.000 0.837 45 V N 1.206 121.125 119.914 0.007 0.000 2.452 45 V HA 0.199 4.319 4.120 -0.000 0.000 0.286 45 V C 1.763 177.860 176.094 0.006 0.000 0.995 45 V CA 1.752 64.055 62.300 0.006 0.000 1.116 45 V CB -0.850 30.975 31.823 0.003 0.000 0.954 45 V HN 0.548 nan 8.190 nan 0.000 0.473 46 G N 5.467 114.272 108.800 0.007 0.000 2.179 46 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 46 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 46 G C 0.763 175.668 174.900 0.007 0.000 0.977 46 G CA 0.701 45.805 45.100 0.006 0.000 0.641 46 G HN 0.853 nan 8.290 nan 0.000 0.533 47 R N -1.297 119.209 120.500 0.010 0.000 2.342 47 R HA 0.613 4.953 4.340 -0.000 0.000 0.204 47 R C 0.563 176.872 176.300 0.015 0.000 0.882 47 R CA 0.336 56.443 56.100 0.011 0.000 1.041 47 R CB 0.495 30.802 30.300 0.012 0.000 1.188 47 R HN 0.352 nan 8.270 nan 0.000 0.598 48 V N 2.153 122.076 119.914 0.016 0.000 2.483 48 V HA 0.331 4.451 4.120 -0.000 0.000 0.295 48 V C -0.418 175.689 176.094 0.021 0.000 1.035 48 V CA -0.678 61.634 62.300 0.019 0.000 0.896 48 V CB 1.893 33.727 31.823 0.019 0.000 0.986 48 V HN 0.253 nan 8.190 nan 0.000 0.447 49 T N 6.326 120.894 114.554 0.024 0.000 2.723 49 T HA 0.344 4.694 4.350 -0.000 0.000 0.297 49 T C -2.261 172.461 174.700 0.037 0.000 0.925 49 T CA -0.863 61.254 62.100 0.027 0.000 1.030 49 T CB 0.636 69.518 68.868 0.024 0.000 0.905 49 T HN 0.483 nan 8.240 nan 0.000 0.502 50 P HA 0.186 nan 4.420 nan 0.000 0.265 50 P C -0.275 177.072 177.300 0.078 0.000 1.193 50 P CA -0.207 62.933 63.100 0.066 0.000 0.765 50 P CB 0.539 32.281 31.700 0.071 0.000 0.823 51 K N 2.048 122.511 120.400 0.106 0.000 2.318 51 K HA 0.227 4.547 4.320 -0.000 0.000 0.249 51 K C -0.392 176.301 176.600 0.155 0.000 0.942 51 K CA -0.780 55.568 56.287 0.101 0.000 0.808 51 K CB 1.211 33.760 32.500 0.082 0.000 1.189 51 K HN 0.258 nan 8.250 nan 0.000 0.428 52 E N 3.660 123.907 120.200 0.078 0.000 2.465 52 E HA -0.108 4.242 4.350 -0.000 0.000 0.260 52 E C 0.208 176.842 176.600 0.055 0.000 0.980 52 E CA 0.329 56.724 56.400 -0.007 0.000 0.927 52 E CB 0.187 29.836 29.700 -0.085 0.000 0.934 52 E HN 0.753 nan 8.360 nan 0.000 0.459 53 W N 3.394 124.695 121.300 0.001 0.000 2.942 53 W HA 0.154 4.814 4.660 -0.000 0.000 0.260 53 W C 0.706 177.225 176.519 0.001 0.000 1.101 53 W CA -0.416 56.930 57.345 0.001 0.000 1.436 53 W CB -0.030 29.431 29.460 0.002 0.000 0.883 53 W HN 0.302 nan 8.180 nan 0.000 0.646 54 R N 0.000 119.929 120.500 -0.951 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.566 56.100 -0.890 0.000 0.921 54 R CB 0.000 29.407 30.300 -1.488 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535