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 2rdv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYVCTVCG YEYDPAEGDP DNGVKPGTAF EDVPADWVCP ICGAPKSEFE DATA SEQUENCE PA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.074 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.651 32.600 0.085 0.000 1.302 2 K N 1.617 122.100 120.400 0.138 0.000 2.206 2 K HA 0.498 4.820 4.320 0.002 0.000 0.264 2 K C -1.376 175.362 176.600 0.230 0.000 0.967 2 K CA -0.446 55.924 56.287 0.138 0.000 0.844 2 K CB 1.462 34.046 32.500 0.140 0.000 1.099 2 K HN 0.349 nan 8.250 nan 0.000 0.441 3 K N 2.277 122.744 120.400 0.112 0.000 2.202 3 K HA 0.174 4.495 4.320 0.002 0.000 0.264 3 K C -1.060 175.640 176.600 0.167 0.000 1.010 3 K CA -0.278 56.095 56.287 0.144 0.000 0.940 3 K CB 0.539 33.052 32.500 0.021 0.000 0.983 3 K HN 0.364 nan 8.250 nan 0.000 0.475 4 Y N -0.010 120.294 120.300 0.008 0.000 2.425 4 Y HA 0.279 4.830 4.550 0.001 0.000 0.344 4 Y C -0.470 175.475 175.900 0.076 0.000 0.969 4 Y CA -1.027 57.030 58.100 -0.071 0.000 1.052 4 Y CB 1.676 39.822 38.460 -0.523 0.000 1.215 4 Y HN 0.158 nan 8.280 nan 0.000 0.451 5 V N 1.532 121.502 119.914 0.094 0.000 2.483 5 V HA 0.298 4.419 4.120 0.002 0.000 0.295 5 V C -0.060 175.826 176.094 -0.348 0.000 1.035 5 V CA -1.260 61.018 62.300 -0.036 0.000 0.896 5 V CB 1.511 33.282 31.823 -0.086 0.000 0.986 5 V HN 0.947 nan 8.190 nan 0.000 0.447 6 C N 4.926 123.863 119.300 -0.605 0.000 2.464 6 C HA 0.292 4.753 4.460 0.002 0.000 0.370 6 C C 2.173 176.925 174.990 -0.397 0.000 1.267 6 C CA 0.433 58.836 59.018 -1.024 0.000 1.781 6 C CB -0.338 26.956 27.740 -0.743 0.000 2.431 6 C HN 1.164 nan 8.230 nan 0.000 0.556 7 T N 2.741 117.107 114.554 -0.313 0.000 2.977 7 T HA -0.112 4.239 4.350 0.002 0.000 0.271 7 T C 1.367 176.010 174.700 -0.095 0.000 1.105 7 T CA 1.852 63.867 62.100 -0.141 0.000 1.116 7 T CB -0.213 68.613 68.868 -0.070 0.000 0.878 7 T HN 0.601 nan 8.240 nan 0.000 0.509 8 V N 1.024 120.874 119.914 -0.106 0.000 2.426 8 V HA 0.018 4.139 4.120 0.002 0.000 0.242 8 V C 2.956 179.025 176.094 -0.041 0.000 1.036 8 V CA 1.274 63.542 62.300 -0.054 0.000 1.044 8 V CB -0.101 31.700 31.823 -0.036 0.000 0.688 8 V HN 0.923 nan 8.190 nan 0.000 0.462 9 C N -1.453 117.819 119.300 -0.046 0.000 3.559 9 C HA 0.702 5.163 4.460 0.002 0.000 0.314 9 C C 1.823 176.820 174.990 0.012 0.000 1.419 9 C CA 0.116 59.130 59.018 -0.006 0.000 1.775 9 C CB 0.337 28.087 27.740 0.017 0.000 2.430 9 C HN 0.865 nan 8.230 nan 0.000 0.686 10 G N 0.179 108.970 108.800 -0.015 0.000 2.176 10 G HA2 -0.275 3.686 3.960 0.002 0.000 0.232 10 G HA3 -0.275 3.686 3.960 0.002 0.000 0.232 10 G C -0.148 174.777 174.900 0.042 0.000 0.986 10 G CA 0.277 45.374 45.100 -0.005 0.000 0.643 10 G HN 0.945 nan 8.290 nan 0.000 0.522 11 Y N 2.272 122.564 120.300 -0.014 0.000 2.620 11 Y HA 0.426 4.977 4.550 0.002 0.000 0.330 11 Y C 0.627 176.609 175.900 0.137 0.000 1.186 11 Y CA 0.555 58.703 58.100 0.080 0.000 1.467 11 Y CB 0.597 39.142 38.460 0.141 0.000 1.262 11 Y HN 0.321 nan 8.280 nan 0.000 0.550 12 E N 6.648 126.609 120.200 -0.399 0.000 2.156 12 E HA 0.119 4.470 4.350 0.002 0.000 0.279 12 E C -1.884 174.626 176.600 -0.150 0.000 0.965 12 E CA -0.885 55.416 56.400 -0.166 0.000 0.789 12 E CB 0.658 30.265 29.700 -0.155 0.000 1.098 12 E HN 0.719 nan 8.360 nan 0.000 0.397 13 Y N 4.066 124.444 120.300 0.130 0.000 2.316 13 Y HA 0.237 4.789 4.550 0.002 0.000 0.331 13 Y C -0.790 175.146 175.900 0.060 0.000 1.083 13 Y CA -0.433 57.764 58.100 0.162 0.000 1.206 13 Y CB 1.096 39.656 38.460 0.167 0.000 1.195 13 Y HN 0.454 nan 8.280 nan 0.000 0.497 14 D N 8.300 128.304 120.400 -0.659 0.000 2.440 14 D HA 0.329 4.971 4.640 0.002 0.000 0.239 14 D C -2.176 173.714 176.300 -0.683 0.000 1.084 14 D CA -2.685 51.037 54.000 -0.463 0.000 0.843 14 D CB 2.139 42.777 40.800 -0.269 0.000 1.097 14 D HN 0.316 nan 8.370 nan 0.000 0.531 15 P HA -0.124 nan 4.420 nan 0.000 0.217 15 P C 0.983 178.202 177.300 -0.135 0.000 1.148 15 P CA 1.235 64.236 63.100 -0.165 0.000 0.828 15 P CB 0.246 31.967 31.700 0.036 0.000 0.783 16 A N -0.306 122.438 122.820 -0.126 0.000 2.070 16 A HA -0.182 4.139 4.320 0.002 0.000 0.220 16 A C 1.856 179.391 177.584 -0.081 0.000 1.159 16 A CA 1.495 53.484 52.037 -0.079 0.000 0.656 16 A CB -0.743 18.219 19.000 -0.063 0.000 0.800 16 A HN 0.243 nan 8.150 nan 0.000 0.453 17 E N -1.731 118.390 120.200 -0.133 0.000 2.539 17 E HA 0.319 4.670 4.350 0.002 0.000 0.215 17 E C 1.265 177.825 176.600 -0.066 0.000 0.965 17 E CA 0.080 56.429 56.400 -0.085 0.000 1.019 17 E CB 0.338 29.996 29.700 -0.071 0.000 1.059 17 E HN 0.580 nan 8.360 nan 0.000 0.496 18 G N 2.800 111.519 108.800 -0.135 0.000 2.614 18 G HA2 -0.354 3.607 3.960 0.002 0.000 0.303 18 G HA3 -0.354 3.607 3.960 0.002 0.000 0.303 18 G C -0.124 174.875 174.900 0.165 0.000 1.270 18 G CA 0.677 45.795 45.100 0.030 0.000 0.988 18 G HN 0.346 nan 8.290 nan 0.000 0.551 19 D N -0.288 120.243 120.400 0.218 0.000 2.934 19 D HA 0.508 5.149 4.640 0.002 0.000 0.249 19 D C -1.453 174.965 176.300 0.197 0.000 1.293 19 D CA -0.663 53.514 54.000 0.295 0.000 0.812 19 D CB 0.969 42.074 40.800 0.508 0.000 1.439 19 D HN 0.087 nan 8.370 nan 0.000 0.555 20 P HA -0.150 nan 4.420 nan 0.000 0.216 20 P C 1.167 178.523 177.300 0.093 0.000 1.153 20 P CA 1.081 64.237 63.100 0.093 0.000 0.858 20 P CB 0.119 31.862 31.700 0.072 0.000 0.789 21 D N -1.508 118.956 120.400 0.107 0.000 2.311 21 D HA -0.162 4.479 4.640 0.002 0.000 0.212 21 D C 0.574 176.928 176.300 0.090 0.000 0.972 21 D CA 1.075 55.128 54.000 0.087 0.000 0.887 21 D CB -0.708 40.142 40.800 0.085 0.000 0.915 21 D HN 0.193 nan 8.370 nan 0.000 0.497 22 N N -0.552 118.226 118.700 0.129 0.000 2.291 22 N HA 0.245 4.986 4.740 0.002 0.000 0.244 22 N C 1.028 176.601 175.510 0.106 0.000 1.216 22 N CA 0.470 53.598 53.050 0.129 0.000 0.879 22 N CB 1.129 39.742 38.487 0.210 0.000 1.167 22 N HN 0.351 nan 8.380 nan 0.000 0.515 23 G N 0.051 108.899 108.800 0.081 0.000 2.148 23 G HA2 -0.271 3.690 3.960 0.002 0.000 0.254 23 G HA3 -0.271 3.690 3.960 0.002 0.000 0.254 23 G C -0.121 174.804 174.900 0.042 0.000 0.981 23 G CA 0.208 45.339 45.100 0.052 0.000 0.670 23 G HN 0.202 nan 8.290 nan 0.000 0.528 24 V N 1.825 121.778 119.914 0.064 0.000 2.339 24 V HA 0.265 4.386 4.120 0.002 0.000 0.261 24 V C 1.017 177.141 176.094 0.050 0.000 1.058 24 V CA -0.357 61.961 62.300 0.031 0.000 0.897 24 V CB 0.914 32.743 31.823 0.009 0.000 1.052 24 V HN 0.341 nan 8.190 nan 0.000 0.480 25 K N 5.604 126.019 120.400 0.025 0.000 2.319 25 K HA 0.248 4.569 4.320 0.002 0.000 0.265 25 K C -2.405 174.210 176.600 0.026 0.000 1.000 25 K CA -1.366 54.936 56.287 0.024 0.000 0.943 25 K CB 0.388 32.895 32.500 0.011 0.000 0.950 25 K HN 0.346 nan 8.250 nan 0.000 0.485 26 P HA -0.036 nan 4.420 nan 0.000 0.268 26 P C 0.397 177.698 177.300 0.003 0.000 1.205 26 P CA 0.754 63.855 63.100 0.002 0.000 0.771 26 P CB 0.641 32.339 31.700 -0.003 0.000 0.858 27 G N 1.276 110.076 108.800 -0.001 0.000 2.194 27 G HA2 -0.201 3.761 3.960 0.002 0.000 0.236 27 G HA3 -0.201 3.761 3.960 0.002 0.000 0.236 27 G C 0.195 175.108 174.900 0.023 0.000 0.987 27 G CA -0.150 44.954 45.100 0.007 0.000 0.635 27 G HN 0.563 nan 8.290 nan 0.000 0.520 28 T N 2.366 116.944 114.554 0.040 0.000 2.751 28 T HA 0.562 4.913 4.350 0.002 0.000 0.290 28 T C 0.861 175.612 174.700 0.085 0.000 0.919 28 T CA 0.561 62.683 62.100 0.037 0.000 1.136 28 T CB 1.213 70.089 68.868 0.014 0.000 0.875 28 T HN 1.325 nan 8.240 nan 0.000 0.532 29 A N 3.190 126.028 122.820 0.030 0.000 2.498 29 A HA 0.291 4.612 4.320 0.002 0.000 0.239 29 A C 1.146 178.697 177.584 -0.055 0.000 1.068 29 A CA -0.451 51.615 52.037 0.048 0.000 0.766 29 A CB -0.271 18.741 19.000 0.020 0.000 1.003 29 A HN 0.865 nan 8.150 nan 0.000 0.497 30 F N 1.029 120.814 119.950 -0.275 0.000 2.192 30 F HA -0.195 4.333 4.527 0.002 0.000 0.301 30 F C 2.070 177.530 175.800 -0.567 0.000 1.079 30 F CA 2.399 59.986 58.000 -0.688 0.000 1.303 30 F CB 0.037 38.318 39.000 -1.200 0.000 1.024 30 F HN 0.867 nan 8.300 nan 0.000 0.494 31 E N -0.247 119.757 120.200 -0.326 0.000 2.153 31 E HA -0.230 4.121 4.350 0.002 0.000 0.194 31 E C 1.025 177.441 176.600 -0.307 0.000 0.988 31 E CA 1.600 57.836 56.400 -0.273 0.000 0.811 31 E CB -0.244 29.398 29.700 -0.097 0.000 0.746 31 E HN 0.407 nan 8.360 nan 0.000 0.466 32 D N 0.418 120.651 120.400 -0.278 0.000 2.339 32 D HA 0.048 4.689 4.640 0.002 0.000 0.217 32 D C -0.013 176.096 176.300 -0.318 0.000 1.050 32 D CA 0.046 53.904 54.000 -0.237 0.000 0.856 32 D CB 0.608 41.322 40.800 -0.143 0.000 0.922 32 D HN -0.004 nan 8.370 nan 0.000 0.518 33 V N 2.340 121.934 119.914 -0.532 0.000 2.686 33 V HA 0.095 4.216 4.120 0.002 0.000 0.295 33 V C -1.888 173.927 176.094 -0.465 0.000 1.055 33 V CA -1.373 60.542 62.300 -0.643 0.000 1.050 33 V CB 0.994 32.089 31.823 -1.213 0.000 0.984 33 V HN -0.066 nan 8.190 nan 0.000 0.482 34 P HA -0.035 nan 4.420 nan 0.000 0.264 34 P C 0.468 177.684 177.300 -0.140 0.000 1.179 34 P CA 0.489 63.501 63.100 -0.147 0.000 0.763 34 P CB 0.496 32.172 31.700 -0.040 0.000 0.806 35 A N 3.683 126.436 122.820 -0.112 0.000 1.972 35 A HA -0.181 4.141 4.320 0.002 0.000 0.219 35 A C 1.406 178.967 177.584 -0.039 0.000 1.169 35 A CA 1.921 53.900 52.037 -0.096 0.000 0.635 35 A CB -0.863 18.093 19.000 -0.072 0.000 0.810 35 A HN 0.651 nan 8.150 nan 0.000 0.446 36 D N -2.610 117.785 120.400 -0.008 0.000 2.358 36 D HA 0.013 4.654 4.640 0.002 0.000 0.224 36 D C 0.189 176.515 176.300 0.044 0.000 1.123 36 D CA -0.572 53.434 54.000 0.010 0.000 0.833 36 D CB -0.720 40.078 40.800 -0.003 0.000 0.946 36 D HN 0.569 nan 8.370 nan 0.000 0.505 37 W N 2.100 123.312 121.300 -0.147 0.000 2.238 37 W HA 0.375 5.036 4.660 0.002 0.000 0.321 37 W C -0.269 176.177 176.519 -0.120 0.000 1.293 37 W CA -0.453 56.803 57.345 -0.148 0.000 1.204 37 W CB 0.901 30.221 29.460 -0.233 0.000 1.167 37 W HN -0.091 nan 8.180 nan 0.000 0.553 38 V N 4.266 123.766 119.914 -0.690 0.000 3.074 38 V HA 0.449 4.571 4.120 0.002 0.000 0.314 38 V C -0.260 175.135 176.094 -1.166 0.000 1.117 38 V CA -1.847 60.093 62.300 -0.600 0.000 1.014 38 V CB 0.636 32.281 31.823 -0.297 0.000 1.057 38 V HN 0.767 nan 8.190 nan 0.000 0.438 39 C N 4.321 123.328 119.300 -0.487 0.000 2.638 39 C HA 0.316 4.777 4.460 0.002 0.000 0.410 39 C C -0.447 174.270 174.990 -0.455 0.000 1.404 39 C CA -0.200 58.645 59.018 -0.289 0.000 1.651 39 C CB 0.140 27.982 27.740 0.169 0.000 2.495 39 C HN 0.908 nan 8.230 nan 0.000 0.606 40 P HA -0.096 nan 4.420 nan 0.000 0.218 40 P C 1.029 178.122 177.300 -0.345 0.000 1.148 40 P CA 1.461 64.279 63.100 -0.471 0.000 0.822 40 P CB 0.109 31.495 31.700 -0.523 0.000 0.784 41 I N -1.912 118.441 120.570 -0.361 0.000 3.265 41 I HA -0.034 4.138 4.170 0.002 0.000 0.282 41 I C 1.913 177.971 176.117 -0.100 0.000 1.207 41 I CA 0.760 61.956 61.300 -0.174 0.000 1.449 41 I CB -0.532 37.413 38.000 -0.093 0.000 1.121 41 I HN 0.132 nan 8.210 nan 0.000 0.442 42 C N -2.177 117.066 119.300 -0.095 0.000 3.757 42 C HA 0.719 5.181 4.460 0.002 0.000 0.358 42 C C 1.793 176.749 174.990 -0.057 0.000 1.484 42 C CA 0.030 59.015 59.018 -0.055 0.000 1.862 42 C CB 0.335 28.059 27.740 -0.026 0.000 2.654 42 C HN 0.584 nan 8.230 nan 0.000 0.699 43 G N 1.452 110.199 108.800 -0.089 0.000 2.176 43 G HA2 0.087 4.049 3.960 0.002 0.000 0.253 43 G HA3 0.087 4.049 3.960 0.002 0.000 0.253 43 G C 0.397 175.276 174.900 -0.035 0.000 0.979 43 G CA 0.315 45.359 45.100 -0.092 0.000 0.641 43 G HN 1.731 nan 8.290 nan 0.000 0.530 44 A N 1.523 124.359 122.820 0.026 0.000 2.520 44 A HA 0.559 4.880 4.320 0.002 0.000 0.235 44 A C -0.725 176.970 177.584 0.185 0.000 1.065 44 A CA 0.220 52.318 52.037 0.102 0.000 0.764 44 A CB 0.241 19.311 19.000 0.116 0.000 1.002 44 A HN 0.362 nan 8.150 nan 0.000 0.502 45 P HA 0.163 nan 4.420 nan 0.000 0.276 45 P C 0.186 177.700 177.300 0.357 0.000 1.261 45 P CA -0.396 62.819 63.100 0.191 0.000 0.800 45 P CB 0.736 32.509 31.700 0.121 0.000 1.066 46 K N 0.322 120.880 120.400 0.263 0.000 2.113 46 K HA -0.123 4.198 4.320 0.002 0.000 0.208 46 K C 2.048 178.906 176.600 0.430 0.000 1.047 46 K CA 2.234 58.694 56.287 0.289 0.000 0.928 46 K CB -0.610 31.857 32.500 -0.056 0.000 0.716 46 K HN 0.533 nan 8.250 nan 0.000 0.446 47 S N 1.087 116.954 115.700 0.280 0.000 2.500 47 S HA -0.092 4.379 4.470 0.002 0.000 0.239 47 S C 1.269 176.041 174.600 0.287 0.000 0.989 47 S CA 0.869 59.219 58.200 0.250 0.000 0.951 47 S CB -0.052 63.239 63.200 0.151 0.000 0.759 47 S HN 0.215 nan 8.310 nan 0.000 0.523 48 E N 0.197 120.619 120.200 0.370 0.000 2.463 48 E HA 0.303 4.654 4.350 0.002 0.000 0.193 48 E C -0.588 176.150 176.600 0.230 0.000 1.041 48 E CA -0.124 56.431 56.400 0.258 0.000 0.879 48 E CB 0.005 29.812 29.700 0.179 0.000 0.997 48 E HN 0.508 nan 8.360 nan 0.000 0.478 49 F N 1.239 121.312 119.950 0.206 0.000 2.380 49 F HA 0.302 4.830 4.527 0.001 0.000 0.319 49 F C 1.007 176.884 175.800 0.127 0.000 1.113 49 F CA -0.380 57.712 58.000 0.153 0.000 1.056 49 F CB 0.925 39.967 39.000 0.069 0.000 1.289 49 F HN -0.300 nan 8.300 nan 0.000 0.515 50 E N 0.795 121.095 120.200 0.167 0.000 2.308 50 E HA 0.307 4.658 4.350 0.002 0.000 0.275 50 E C -2.727 173.718 176.600 -0.259 0.000 0.890 50 E CA -2.264 54.148 56.400 0.018 0.000 0.754 50 E CB 2.206 31.884 29.700 -0.035 0.000 1.207 50 E HN 0.095 nan 8.360 nan 0.000 0.426 51 P HA 0.042 nan 4.420 nan 0.000 0.265 51 P C -0.845 176.183 177.300 -0.452 0.000 1.193 51 P CA 0.330 62.836 63.100 -0.990 0.000 0.765 51 P CB 0.637 31.954 31.700 -0.638 0.000 0.823 52 A N 0.000 122.596 122.820 -0.374 0.000 2.254 52 A HA 0.000 4.321 4.320 0.002 0.000 0.244 52 A CA 0.000 51.926 52.037 -0.185 0.000 0.836 52 A CB 0.000 18.929 19.000 -0.118 0.000 0.831 52 A HN 0.000 nan 8.150 nan 0.000 0.486