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 3abm_1_K 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 0.000 177.579 177.584 -0.009 0.000 1.274 6 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 6 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 7 P HA 0.358 nan 4.420 nan 0.000 0.264 7 P C -0.303 176.979 177.300 -0.029 0.000 1.183 7 P CA 0.288 63.367 63.100 -0.036 0.000 0.763 7 P CB 0.559 32.214 31.700 -0.076 0.000 0.807 8 D N 0.876 121.272 120.400 -0.008 0.000 2.511 8 D HA 0.042 4.682 4.640 -0.000 0.000 0.276 8 D C 0.954 177.238 176.300 -0.027 0.000 1.220 8 D CA -0.660 53.342 54.000 0.004 0.000 1.077 8 D CB -0.158 40.663 40.800 0.034 0.000 1.126 8 D HN 0.256 nan 8.370 nan 0.000 0.583 9 F N 0.120 119.949 119.950 -0.202 0.000 2.115 9 F HA -0.301 4.226 4.527 -0.000 0.000 0.300 9 F C 2.223 177.961 175.800 -0.103 0.000 1.092 9 F CA 1.946 59.855 58.000 -0.152 0.000 1.245 9 F CB -0.008 38.843 39.000 -0.249 0.000 0.995 9 F HN 0.293 nan 8.300 nan 0.000 0.481 10 H N -0.531 118.682 119.070 0.239 0.000 2.372 10 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 10 H C 1.889 177.214 175.328 -0.005 0.000 1.065 10 H CA 1.381 57.524 56.048 0.159 0.000 1.364 10 H CB -0.761 29.100 29.762 0.165 0.000 1.406 10 H HN 0.308 nan 8.280 nan 0.000 0.521 11 D N 1.330 121.767 120.400 0.061 0.000 2.117 11 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 11 D C 2.016 178.210 176.300 -0.176 0.000 0.987 11 D CA 1.007 54.984 54.000 -0.038 0.000 0.829 11 D CB 0.019 40.796 40.800 -0.038 0.000 0.961 11 D HN 0.366 nan 8.370 nan 0.000 0.460 12 K N -0.682 119.510 120.400 -0.347 0.000 2.062 12 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 12 K C 1.379 177.500 176.600 -0.799 0.000 1.051 12 K CA 0.879 56.772 56.287 -0.657 0.000 0.941 12 K CB 0.101 31.994 32.500 -1.010 0.000 0.719 12 K HN 0.231 nan 8.250 nan 0.000 0.440 13 Y N -1.254 118.841 120.300 -0.342 0.000 2.426 13 Y HA 0.233 4.783 4.550 -0.000 0.000 0.249 13 Y C 2.039 177.839 175.900 -0.166 0.000 1.103 13 Y CA -0.256 57.632 58.100 -0.355 0.000 1.256 13 Y CB -0.076 37.949 38.460 -0.726 0.000 1.208 13 Y HN 0.027 nan 8.280 nan 0.000 0.519 14 G N 1.019 109.847 108.800 0.047 0.000 2.469 14 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 14 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 14 G C 1.584 176.533 174.900 0.082 0.000 1.150 14 G CA 1.422 46.598 45.100 0.126 0.000 0.763 14 G HN 0.270 nan 8.290 nan 0.000 0.561 15 N N 1.156 119.880 118.700 0.040 0.000 2.166 15 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 15 N C 2.416 177.952 175.510 0.044 0.000 1.019 15 N CA 1.336 54.406 53.050 0.033 0.000 0.856 15 N CB -0.426 38.066 38.487 0.009 0.000 0.993 15 N HN 0.355 nan 8.380 nan 0.000 0.426 16 A N 0.504 123.355 122.820 0.052 0.000 1.898 16 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 16 A C 2.501 180.126 177.584 0.068 0.000 1.183 16 A CA 0.798 52.869 52.037 0.057 0.000 0.622 16 A CB -0.643 18.400 19.000 0.071 0.000 0.824 16 A HN 0.067 nan 8.150 nan 0.000 0.444 17 V N -0.043 119.926 119.914 0.091 0.000 2.252 17 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 17 V C 2.507 178.659 176.094 0.096 0.000 1.056 17 V CA 2.177 64.541 62.300 0.107 0.000 1.022 17 V CB -0.835 31.091 31.823 0.171 0.000 0.641 17 V HN 0.582 nan 8.190 nan 0.000 0.445 18 L N 0.557 121.833 121.223 0.088 0.000 1.976 18 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 18 L C 2.504 179.415 176.870 0.069 0.000 1.071 18 L CA 2.441 57.326 54.840 0.074 0.000 0.746 18 L CB -1.107 40.987 42.059 0.060 0.000 0.890 18 L HN 0.230 nan 8.230 nan 0.000 0.432 19 A N -0.849 122.007 122.820 0.059 0.000 1.873 19 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 19 A C 2.388 180.015 177.584 0.072 0.000 1.193 19 A CA 2.773 54.844 52.037 0.056 0.000 0.629 19 A CB -1.240 17.787 19.000 0.045 0.000 0.826 19 A HN 0.666 nan 8.150 nan 0.000 0.447 20 S N -0.816 114.928 115.700 0.072 0.000 2.446 20 S HA 0.140 4.610 4.470 -0.000 0.000 0.225 20 S C 1.969 176.649 174.600 0.134 0.000 1.016 20 S CA 0.892 59.144 58.200 0.085 0.000 0.943 20 S CB -0.786 62.444 63.200 0.050 0.000 0.786 20 S HN 0.704 nan 8.310 nan 0.000 0.508 21 G N 1.989 110.865 108.800 0.127 0.000 2.421 21 G HA2 0.015 3.975 3.960 -0.000 0.000 0.216 21 G HA3 0.015 3.975 3.960 -0.000 0.000 0.216 21 G C 1.644 176.660 174.900 0.194 0.000 1.171 21 G CA 0.801 46.010 45.100 0.181 0.000 0.775 21 G HN 0.700 nan 8.290 nan 0.000 0.543 22 A N 0.184 123.081 122.820 0.128 0.000 1.877 22 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 22 A C 2.536 180.187 177.584 0.112 0.000 1.186 22 A CA 2.500 54.595 52.037 0.097 0.000 0.620 22 A CB -1.022 18.015 19.000 0.062 0.000 0.822 22 A HN 0.298 nan 8.150 nan 0.000 0.443 23 T N -0.737 113.894 114.554 0.129 0.000 2.708 23 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 23 T C 1.632 176.440 174.700 0.180 0.000 1.037 23 T CA 1.636 63.814 62.100 0.130 0.000 1.146 23 T CB -0.419 68.520 68.868 0.118 0.000 0.865 23 T HN 0.470 nan 8.240 nan 0.000 0.435 24 F N 1.145 121.132 119.950 0.063 0.000 2.126 24 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 24 F C 2.614 178.488 175.800 0.123 0.000 1.096 24 F CA 0.697 58.741 58.000 0.073 0.000 1.255 24 F CB -0.984 38.054 39.000 0.063 0.000 0.997 24 F HN 0.245 nan 8.300 nan 0.000 0.479 25 C N -0.405 118.906 119.300 0.018 0.000 2.453 25 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 25 C C 2.778 177.810 174.990 0.071 0.000 1.262 25 C CA 1.364 60.377 59.018 -0.009 0.000 1.718 25 C CB -1.319 26.471 27.740 0.082 0.000 2.031 25 C HN 0.363 nan 8.230 nan 0.000 0.480 26 V N 1.635 121.581 119.914 0.054 0.000 2.343 26 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 26 V C 2.866 179.009 176.094 0.083 0.000 1.051 26 V CA 2.234 64.574 62.300 0.067 0.000 1.036 26 V CB -1.298 30.553 31.823 0.047 0.000 0.654 26 V HN 0.699 nan 8.190 nan 0.000 0.451 27 A N -0.583 122.263 122.820 0.042 0.000 1.873 27 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 27 A C 2.441 180.046 177.584 0.034 0.000 1.186 27 A CA 2.086 54.149 52.037 0.045 0.000 0.616 27 A CB -0.748 18.279 19.000 0.045 0.000 0.823 27 A HN 0.355 nan 8.150 nan 0.000 0.442 28 V N -1.987 117.865 119.914 -0.104 0.000 2.719 28 V HA -0.133 3.987 4.120 -0.000 0.000 0.252 28 V C 1.982 178.056 176.094 -0.033 0.000 1.065 28 V CA 1.518 63.728 62.300 -0.149 0.000 1.086 28 V CB -0.539 30.997 31.823 -0.477 0.000 0.700 28 V HN 0.726 nan 8.190 nan 0.000 0.467 29 W N -0.585 120.681 121.300 -0.056 0.000 2.453 29 W HA 0.033 4.693 4.660 -0.000 0.000 0.289 29 W C 2.411 178.960 176.519 0.050 0.000 1.215 29 W CA 1.565 58.915 57.345 0.008 0.000 1.297 29 W CB -0.485 28.966 29.460 -0.015 0.000 1.113 29 W HN 0.012 nan 8.180 nan 0.000 0.551 30 V N -0.151 119.911 119.914 0.246 0.000 2.332 30 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 30 V C 1.835 178.022 176.094 0.155 0.000 1.055 30 V CA 2.147 64.546 62.300 0.164 0.000 1.038 30 V CB -1.114 30.782 31.823 0.121 0.000 0.651 30 V HN 0.279 nan 8.190 nan 0.000 0.450 31 Y N -0.211 120.113 120.300 0.040 0.000 2.163 31 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 31 Y C 2.573 178.483 175.900 0.018 0.000 1.136 31 Y CA 2.218 60.330 58.100 0.020 0.000 1.147 31 Y CB -0.165 38.289 38.460 -0.009 0.000 0.987 31 Y HN 0.152 nan 8.280 nan 0.000 0.509 32 M N 0.058 119.690 119.600 0.053 0.000 2.082 32 M HA -0.251 4.229 4.480 -0.000 0.000 0.258 32 M C 2.152 178.456 176.300 0.006 0.000 1.069 32 M CA 2.348 57.615 55.300 -0.055 0.000 1.102 32 M CB -0.424 32.093 32.600 -0.140 0.000 1.336 32 M HN 0.443 nan 8.290 nan 0.000 0.404 33 A N -0.739 122.181 122.820 0.167 0.000 2.014 33 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 33 A C 1.889 179.668 177.584 0.325 0.000 1.163 33 A CA 1.942 54.223 52.037 0.407 0.000 0.652 33 A CB -0.703 18.477 19.000 0.300 0.000 0.808 33 A HN 0.731 nan 8.150 nan 0.000 0.449 34 T N -5.896 108.707 114.554 0.082 0.000 2.975 34 T HA 0.182 4.532 4.350 -0.000 0.000 0.261 34 T C 1.144 175.797 174.700 -0.079 0.000 0.984 34 T CA 0.104 62.224 62.100 0.034 0.000 0.911 34 T CB 0.280 69.156 68.868 0.013 0.000 1.127 34 T HN 0.254 nan 8.240 nan 0.000 0.514 35 Q N 0.822 120.463 119.800 -0.265 0.000 2.164 35 Q HA 0.416 4.756 4.340 -0.000 0.000 0.226 35 Q C 1.385 177.184 176.000 -0.334 0.000 0.813 35 Q CA 0.185 55.778 55.803 -0.351 0.000 0.978 35 Q CB 1.195 29.534 28.738 -0.664 0.000 1.149 35 Q HN 0.822 nan 8.270 nan 0.000 0.489 36 I N -4.630 115.775 120.570 -0.276 0.000 4.050 36 I HA 0.523 4.693 4.170 -0.000 0.000 0.327 36 I C 0.748 176.793 176.117 -0.119 0.000 1.473 36 I CA 0.192 61.376 61.300 -0.194 0.000 1.124 36 I CB 0.662 38.548 38.000 -0.189 0.000 1.129 36 I HN 0.064 nan 8.210 nan 0.000 0.428 37 G N 2.285 111.026 108.800 -0.098 0.000 2.141 37 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.242 37 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.242 37 G C 0.096 174.926 174.900 -0.117 0.000 0.982 37 G CA -0.049 45.004 45.100 -0.079 0.000 0.662 37 G HN 0.450 nan 8.290 nan 0.000 0.527 38 I N 0.851 121.318 120.570 -0.170 0.000 2.775 38 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 38 I C 0.827 176.732 176.117 -0.353 0.000 1.203 38 I CA 0.249 61.341 61.300 -0.347 0.000 1.433 38 I CB 0.750 38.392 38.000 -0.597 0.000 1.354 38 I HN 0.206 nan 8.210 nan 0.000 0.579 39 E N 5.825 125.818 120.200 -0.345 0.000 2.046 39 E HA 0.119 4.469 4.350 -0.000 0.000 0.279 39 E C -0.304 176.148 176.600 -0.246 0.000 0.989 39 E CA -0.123 56.159 56.400 -0.198 0.000 0.798 39 E CB 0.421 30.047 29.700 -0.123 0.000 1.086 39 E HN 0.386 nan 8.360 nan 0.000 0.399 40 W N 3.182 124.477 121.300 -0.009 0.000 2.640 40 W HA 0.133 4.793 4.660 -0.000 0.000 0.268 40 W C 0.431 176.948 176.519 -0.003 0.000 1.263 40 W CA 0.085 57.429 57.345 -0.002 0.000 1.344 40 W CB 0.081 29.542 29.460 0.001 0.000 1.093 40 W HN 0.601 nan 8.180 nan 0.000 0.603 41 N N 0.514 119.327 118.700 0.187 0.000 2.681 41 N HA -0.133 4.607 4.740 -0.000 0.000 0.259 41 N C -2.284 173.295 175.510 0.116 0.000 1.066 41 N CA 0.487 53.604 53.050 0.112 0.000 0.717 41 N CB -0.748 37.779 38.487 0.067 0.000 0.885 41 N HN 0.016 nan 8.380 nan 0.000 0.547 42 P HA 0.160 nan 4.420 nan 0.000 0.274 42 P C -0.078 177.247 177.300 0.042 0.000 1.256 42 P CA -0.458 62.682 63.100 0.068 0.000 0.795 42 P CB 0.776 32.503 31.700 0.045 0.000 1.038 43 S N 0.729 116.444 115.700 0.025 0.000 2.560 43 S HA 0.101 4.571 4.470 -0.000 0.000 0.284 43 S C -1.356 173.252 174.600 0.014 0.000 1.327 43 S CA -0.988 57.222 58.200 0.016 0.000 1.055 43 S CB -0.280 62.925 63.200 0.009 0.000 0.868 43 S HN 0.285 nan 8.310 nan 0.000 0.506 44 P HA 0.058 nan 4.420 nan 0.000 0.231 44 P C 0.003 177.308 177.300 0.009 0.000 1.168 44 P CA 0.127 63.234 63.100 0.011 0.000 0.779 44 P CB -0.207 31.498 31.700 0.008 0.000 0.844 45 V N 1.163 121.080 119.914 0.006 0.000 2.509 45 V HA 0.197 4.317 4.120 -0.000 0.000 0.297 45 V C 1.847 177.944 176.094 0.004 0.000 1.014 45 V CA 1.692 63.995 62.300 0.005 0.000 1.127 45 V CB -0.884 30.941 31.823 0.003 0.000 0.925 45 V HN 0.539 nan 8.190 nan 0.000 0.480 46 G N 5.093 113.896 108.800 0.005 0.000 2.179 46 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 46 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 46 G C 0.795 175.698 174.900 0.005 0.000 0.977 46 G CA 0.885 45.987 45.100 0.004 0.000 0.641 46 G HN 0.928 nan 8.290 nan 0.000 0.533 47 R N -1.529 118.976 120.500 0.007 0.000 2.470 47 R HA 0.606 4.946 4.340 -0.000 0.000 0.210 47 R C 0.575 176.882 176.300 0.012 0.000 0.873 47 R CA 0.421 56.526 56.100 0.009 0.000 1.015 47 R CB 0.403 30.707 30.300 0.008 0.000 1.348 47 R HN 0.370 nan 8.270 nan 0.000 0.650 48 V N 2.101 122.023 119.914 0.014 0.000 2.481 48 V HA 0.345 4.465 4.120 -0.000 0.000 0.286 48 V C -0.354 175.751 176.094 0.019 0.000 1.042 48 V CA -0.509 61.801 62.300 0.017 0.000 0.928 48 V CB 1.790 33.624 31.823 0.017 0.000 0.986 48 V HN 0.264 nan 8.190 nan 0.000 0.462 49 T N 6.669 121.236 114.554 0.022 0.000 2.728 49 T HA 0.358 4.708 4.350 -0.000 0.000 0.296 49 T C -2.163 172.557 174.700 0.033 0.000 0.940 49 T CA -0.650 61.465 62.100 0.025 0.000 1.013 49 T CB 0.886 69.767 68.868 0.022 0.000 0.912 49 T HN 0.507 nan 8.240 nan 0.000 0.484 50 P HA 0.256 nan 4.420 nan 0.000 0.269 50 P C -0.436 176.906 177.300 0.069 0.000 1.209 50 P CA -0.342 62.792 63.100 0.057 0.000 0.776 50 P CB 0.558 32.296 31.700 0.062 0.000 0.876 51 K N 1.447 121.904 120.400 0.095 0.000 2.426 51 K HA 0.243 4.563 4.320 -0.000 0.000 0.251 51 K C -0.528 176.157 176.600 0.142 0.000 0.941 51 K CA -0.750 55.592 56.287 0.092 0.000 0.808 51 K CB 1.423 33.965 32.500 0.070 0.000 1.265 51 K HN 0.252 nan 8.250 nan 0.000 0.432 52 E N 3.403 123.651 120.200 0.081 0.000 2.413 52 E HA -0.078 4.272 4.350 -0.000 0.000 0.263 52 E C 0.142 176.795 176.600 0.088 0.000 1.015 52 E CA 0.349 56.764 56.400 0.025 0.000 0.916 52 E CB 0.358 30.019 29.700 -0.065 0.000 0.947 52 E HN 0.759 nan 8.360 nan 0.000 0.440 53 W N 3.107 124.408 121.300 0.002 0.000 2.835 53 W HA 0.235 4.895 4.660 -0.000 0.000 0.278 53 W C 0.774 177.294 176.519 0.001 0.000 1.075 53 W CA -0.499 56.847 57.345 0.002 0.000 1.439 53 W CB 0.149 29.610 29.460 0.002 0.000 0.927 53 W HN 0.281 nan 8.180 nan 0.000 0.604 54 R N 0.000 120.012 120.500 -0.813 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.630 56.100 -0.783 0.000 0.921 54 R CB 0.000 29.622 30.300 -1.130 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535