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 1vou_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKRTYQPNNR KRAKTHGFRA RMKTKSGRNI LARRRAKGRH QLTVSD 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 0.638 121.041 120.400 0.005 0.000 2.401 2 K HA 0.366 4.686 4.320 -0.000 0.000 0.278 2 K C 0.510 177.119 176.600 0.015 0.000 1.018 2 K CA -0.059 56.232 56.287 0.008 0.000 0.981 2 K CB 0.661 33.166 32.500 0.008 0.000 0.933 2 K HN 0.429 nan 8.250 nan 0.000 0.477 3 R N 1.044 121.557 120.500 0.022 0.000 2.013 3 R HA 0.090 4.430 4.340 -0.000 0.000 0.201 3 R C 0.977 177.303 176.300 0.043 0.000 1.312 3 R CA 1.848 57.967 56.100 0.033 0.000 1.076 3 R CB -0.350 29.975 30.300 0.043 0.000 0.817 3 R HN 0.685 nan 8.270 nan 0.000 0.494 4 T N -2.487 112.111 114.554 0.073 0.000 3.664 4 T HA 0.118 4.468 4.350 -0.000 0.000 0.301 4 T C -0.780 174.020 174.700 0.167 0.000 0.877 4 T CA 0.100 62.249 62.100 0.081 0.000 0.864 4 T CB -0.285 68.612 68.868 0.049 0.000 1.209 4 T HN 0.324 nan 8.240 nan 0.000 0.764 5 Y N 1.134 121.428 120.300 -0.010 0.000 3.297 5 Y HA 0.486 5.036 4.550 -0.000 0.000 0.165 5 Y C -0.888 175.005 175.900 -0.012 0.000 0.957 5 Y CA 0.941 59.034 58.100 -0.013 0.000 1.825 5 Y CB 0.207 38.657 38.460 -0.016 0.000 1.403 5 Y HN 0.121 nan 8.280 nan 0.000 0.297 6 Q N 1.063 120.771 119.800 -0.153 0.000 3.244 6 Q HA -0.123 4.217 4.340 -0.000 0.000 0.024 6 Q C -2.362 173.312 176.000 -0.544 0.000 1.715 6 Q CA 0.957 56.601 55.803 -0.266 0.000 0.237 6 Q CB -1.072 27.582 28.738 -0.139 0.000 0.588 6 Q HN 0.448 nan 8.270 nan 0.000 0.322 7 P HA -0.185 nan 4.420 nan 0.000 0.282 7 P C -0.265 176.867 177.300 -0.280 0.000 1.294 7 P CA 0.389 63.302 63.100 -0.312 0.000 0.852 7 P CB 0.149 31.753 31.700 -0.159 0.000 1.287 8 N N -0.913 117.685 118.700 -0.170 0.000 2.411 8 N HA -0.170 4.570 4.740 -0.000 0.000 0.286 8 N C -1.016 174.429 175.510 -0.109 0.000 1.382 8 N CA 0.140 53.121 53.050 -0.114 0.000 0.630 8 N CB -1.362 37.068 38.487 -0.095 0.000 0.904 8 N HN 0.511 nan 8.380 nan 0.000 0.516 9 N N 2.317 120.976 118.700 -0.069 0.000 3.194 9 N HA 0.266 5.006 4.740 -0.000 0.000 0.271 9 N C 0.693 176.195 175.510 -0.014 0.000 1.308 9 N CA -0.842 52.190 53.050 -0.031 0.000 1.042 9 N CB 0.924 39.403 38.487 -0.015 0.000 1.310 9 N HN 0.333 nan 8.380 nan 0.000 0.502 10 R N 0.647 121.143 120.500 -0.007 0.000 2.093 10 R HA 0.084 4.424 4.340 -0.000 0.000 0.224 10 R C 0.347 176.657 176.300 0.016 0.000 1.101 10 R CA 0.661 56.764 56.100 0.004 0.000 0.979 10 R CB -0.118 30.184 30.300 0.004 0.000 0.877 10 R HN 0.302 nan 8.270 nan 0.000 0.441 11 K N 1.646 122.061 120.400 0.025 0.000 3.192 11 K HA 0.089 4.409 4.320 -0.000 0.000 0.269 11 K C -0.146 176.484 176.600 0.049 0.000 1.270 11 K CA 0.001 56.314 56.287 0.042 0.000 1.249 11 K CB 0.136 32.666 32.500 0.050 0.000 1.528 11 K HN -0.107 nan 8.250 nan 0.000 0.360 12 R N -0.847 119.669 120.500 0.026 0.000 2.437 12 R HA 0.172 4.512 4.340 -0.000 0.000 0.201 12 R C -0.504 175.769 176.300 -0.045 0.000 0.911 12 R CA 0.333 56.425 56.100 -0.013 0.000 1.040 12 R CB -0.174 30.094 30.300 -0.054 0.000 1.264 12 R HN 0.266 nan 8.270 nan 0.000 0.696 13 A N -0.261 122.562 122.820 0.006 0.000 1.567 13 A HA 0.296 4.616 4.320 -0.000 0.000 0.151 13 A C -0.306 177.310 177.584 0.055 0.000 1.545 13 A CA -0.365 51.685 52.037 0.023 0.000 2.268 13 A CB 0.209 19.226 19.000 0.029 0.000 2.334 13 A HN 0.049 nan 8.150 nan 0.000 1.256 14 K N 1.523 121.952 120.400 0.048 0.000 3.277 14 K HA 0.230 4.550 4.320 -0.000 0.000 0.280 14 K C 0.091 176.716 176.600 0.041 0.000 1.182 14 K CA 0.990 57.305 56.287 0.046 0.000 1.219 14 K CB -0.463 32.059 32.500 0.036 0.000 1.373 14 K HN 0.719 nan 8.250 nan 0.000 0.392 15 T N -4.159 110.427 114.554 0.052 0.000 3.904 15 T HA -0.028 4.322 4.350 -0.000 0.000 0.301 15 T C 0.403 175.146 174.700 0.072 0.000 0.910 15 T CA -0.375 61.753 62.100 0.047 0.000 1.207 15 T CB -0.167 68.732 68.868 0.052 0.000 1.036 15 T HN 0.403 nan 8.240 nan 0.000 0.462 16 H N 0.602 119.665 119.070 -0.012 0.000 2.716 16 H HA 0.557 5.113 4.556 -0.000 0.000 0.230 16 H C -0.537 174.752 175.328 -0.066 0.000 1.401 16 H CA -0.501 55.531 56.048 -0.027 0.000 1.168 16 H CB 0.167 29.913 29.762 -0.027 0.000 1.935 16 H HN 0.623 nan 8.280 nan 0.000 0.538 17 G N 0.815 109.666 108.800 0.086 0.000 2.782 17 G HA2 0.316 4.276 3.960 -0.000 0.000 0.280 17 G HA3 0.316 4.276 3.960 -0.000 0.000 0.280 17 G C -0.150 174.772 174.900 0.037 0.000 1.526 17 G CA -0.380 44.663 45.100 -0.095 0.000 1.083 17 G HN 0.504 nan 8.290 nan 0.000 0.552 18 F N -0.104 119.889 119.950 0.071 0.000 2.309 18 F HA -0.328 4.199 4.527 -0.000 0.000 0.567 18 F C 1.775 177.604 175.800 0.049 0.000 0.802 18 F CA 1.848 59.880 58.000 0.054 0.000 1.402 18 F CB -0.224 38.798 39.000 0.037 0.000 1.288 18 F HN 0.489 nan 8.300 nan 0.000 0.243 19 R N 1.970 122.640 120.500 0.282 0.000 3.436 19 R HA 0.574 4.914 4.340 -0.000 0.000 0.247 19 R C -1.077 175.286 176.300 0.105 0.000 1.434 19 R CA 0.817 57.005 56.100 0.147 0.000 1.543 19 R CB 0.379 30.742 30.300 0.105 0.000 1.289 19 R HN 0.407 nan 8.270 nan 0.000 0.664 20 A N 3.521 126.394 122.820 0.089 0.000 3.464 20 A HA 0.340 4.660 4.320 -0.000 0.000 0.243 20 A C -0.163 177.432 177.584 0.018 0.000 1.100 20 A CA -0.549 51.519 52.037 0.052 0.000 0.957 20 A CB 0.503 19.538 19.000 0.059 0.000 1.340 20 A HN 0.467 nan 8.150 nan 0.000 0.645 21 R N -0.146 120.363 120.500 0.014 0.000 2.478 21 R HA 0.198 4.538 4.340 -0.000 0.000 0.377 21 R C 0.797 177.095 176.300 -0.003 0.000 0.853 21 R CA 0.489 56.582 56.100 -0.012 0.000 1.113 21 R CB -0.300 29.999 30.300 -0.003 0.000 1.725 21 R HN 0.710 nan 8.270 nan 0.000 0.524 22 M N 0.149 119.753 119.600 0.006 0.000 2.545 22 M HA 0.117 4.597 4.480 -0.000 0.000 0.264 22 M C 0.974 177.274 176.300 0.001 0.000 1.155 22 M CA 1.507 56.810 55.300 0.007 0.000 1.162 22 M CB 0.357 32.966 32.600 0.014 0.000 1.330 22 M HN -0.243 nan 8.290 nan 0.000 0.479 23 K N 0.249 120.649 120.400 0.001 0.000 2.211 23 K HA 0.003 4.323 4.320 -0.000 0.000 0.204 23 K C 0.024 176.618 176.600 -0.009 0.000 1.047 23 K CA 1.149 57.435 56.287 -0.002 0.000 0.935 23 K CB -0.365 32.134 32.500 -0.002 0.000 0.728 23 K HN 0.242 nan 8.250 nan 0.000 0.452 24 T N 1.316 115.860 114.554 -0.016 0.000 3.241 24 T HA 0.203 4.553 4.350 -0.000 0.000 0.387 24 T C 0.266 174.954 174.700 -0.019 0.000 1.451 24 T CA -0.699 61.388 62.100 -0.023 0.000 1.363 24 T CB 0.976 69.820 68.868 -0.040 0.000 1.074 24 T HN -0.047 nan 8.240 nan 0.000 0.598 25 K N 1.137 121.530 120.400 -0.012 0.000 2.107 25 K HA -0.101 4.219 4.320 -0.000 0.000 0.211 25 K C 1.556 178.150 176.600 -0.010 0.000 1.049 25 K CA 1.243 57.526 56.287 -0.008 0.000 0.927 25 K CB -0.273 32.224 32.500 -0.005 0.000 0.714 25 K HN 0.324 nan 8.250 nan 0.000 0.452 26 S N 0.105 115.797 115.700 -0.014 0.000 2.803 26 S HA 0.111 4.581 4.470 -0.000 0.000 0.228 26 S C 1.253 175.840 174.600 -0.022 0.000 0.953 26 S CA 0.349 58.541 58.200 -0.014 0.000 0.983 26 S CB 0.334 63.526 63.200 -0.014 0.000 0.784 26 S HN 0.522 nan 8.310 nan 0.000 0.498 27 G N 1.082 109.866 108.800 -0.027 0.000 2.833 27 G HA2 0.051 4.011 3.960 -0.000 0.000 0.214 27 G HA3 0.051 4.011 3.960 -0.000 0.000 0.214 27 G C 1.229 176.114 174.900 -0.025 0.000 1.075 27 G CA -0.308 44.767 45.100 -0.042 0.000 0.799 27 G HN 0.381 nan 8.290 nan 0.000 0.541 28 R N 2.430 122.924 120.500 -0.010 0.000 2.075 28 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 28 R C 2.115 178.420 176.300 0.008 0.000 1.126 28 R CA 2.217 58.319 56.100 0.004 0.000 0.963 28 R CB -0.669 29.635 30.300 0.005 0.000 0.858 28 R HN 0.430 nan 8.270 nan 0.000 0.435 29 N N 0.027 118.729 118.700 0.003 0.000 2.396 29 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 29 N C 1.230 176.744 175.510 0.007 0.000 1.028 29 N CA 1.199 54.253 53.050 0.006 0.000 0.893 29 N CB -0.148 38.341 38.487 0.002 0.000 0.967 29 N HN 0.200 nan 8.380 nan 0.000 0.440 30 I N -0.051 120.519 120.570 -0.000 0.000 2.500 30 I HA -0.003 4.167 4.170 -0.000 0.000 0.252 30 I C 1.860 177.988 176.117 0.018 0.000 1.142 30 I CA 0.494 61.794 61.300 -0.000 0.000 1.451 30 I CB -0.855 37.131 38.000 -0.023 0.000 1.093 30 I HN 0.208 nan 8.210 nan 0.000 0.430 31 L N 1.319 122.556 121.223 0.023 0.000 2.131 31 L HA 0.087 4.427 4.340 -0.000 0.000 0.206 31 L C 2.107 179.008 176.870 0.051 0.000 1.087 31 L CA 1.431 56.302 54.840 0.051 0.000 0.767 31 L CB -0.528 41.563 42.059 0.053 0.000 0.917 31 L HN 0.140 nan 8.230 nan 0.000 0.441 32 A N -1.270 121.572 122.820 0.036 0.000 2.411 32 A HA 0.126 4.446 4.320 -0.000 0.000 0.251 32 A C 1.615 179.216 177.584 0.028 0.000 1.317 32 A CA -0.119 51.938 52.037 0.033 0.000 0.904 32 A CB -0.608 18.407 19.000 0.025 0.000 0.993 32 A HN 0.286 nan 8.150 nan 0.000 0.504 33 R N 0.386 120.903 120.500 0.027 0.000 2.586 33 R HA 0.312 4.652 4.340 -0.000 0.000 0.306 33 R C 0.371 176.682 176.300 0.020 0.000 1.079 33 R CA 0.176 56.287 56.100 0.019 0.000 1.083 33 R CB -0.602 29.706 30.300 0.013 0.000 1.306 33 R HN 0.339 nan 8.270 nan 0.000 0.567 34 R N -0.475 120.044 120.500 0.032 0.000 2.610 34 R HA 0.151 4.491 4.340 -0.000 0.000 0.174 34 R C -0.213 176.129 176.300 0.071 0.000 1.305 34 R CA 0.005 56.127 56.100 0.038 0.000 1.130 34 R CB -0.286 30.020 30.300 0.010 0.000 1.433 34 R HN 0.124 nan 8.270 nan 0.000 0.735 35 R N -0.768 119.769 120.500 0.062 0.000 3.647 35 R HA 0.151 4.491 4.340 -0.000 0.000 0.041 35 R C -0.415 175.912 176.300 0.045 0.000 0.794 35 R CA 0.895 57.033 56.100 0.063 0.000 2.582 35 R CB -0.337 30.001 30.300 0.063 0.000 1.295 35 R HN 0.127 nan 8.270 nan 0.000 0.481 36 A N 1.400 124.242 122.820 0.036 0.000 2.500 36 A HA 0.321 4.641 4.320 -0.000 0.000 0.267 36 A C 0.160 177.758 177.584 0.024 0.000 1.290 36 A CA 0.073 52.126 52.037 0.027 0.000 0.928 36 A CB 0.335 19.349 19.000 0.022 0.000 1.066 36 A HN -0.042 nan 8.150 nan 0.000 0.516 37 K N 0.624 121.041 120.400 0.028 0.000 2.723 37 K HA 0.481 4.801 4.320 -0.000 0.000 0.229 37 K C 0.031 176.647 176.600 0.027 0.000 1.022 37 K CA 0.668 56.968 56.287 0.023 0.000 1.045 37 K CB 0.442 32.953 32.500 0.019 0.000 1.227 37 K HN 1.016 nan 8.250 nan 0.000 0.516 38 G N 3.065 111.881 108.800 0.027 0.000 2.728 38 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.294 38 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.294 38 G C -0.160 174.768 174.900 0.047 0.000 1.342 38 G CA -0.537 44.582 45.100 0.032 0.000 0.866 38 G HN 0.579 nan 8.290 nan 0.000 0.534 39 R N -0.965 119.570 120.500 0.059 0.000 2.615 39 R HA 0.537 4.877 4.340 -0.000 0.000 0.178 39 R C 1.043 177.428 176.300 0.140 0.000 0.958 39 R CA 0.056 56.200 56.100 0.074 0.000 1.275 39 R CB -0.194 30.143 30.300 0.062 0.000 1.207 39 R HN 1.066 nan 8.270 nan 0.000 0.535 40 H N 0.174 119.250 119.070 0.011 0.000 4.217 40 H HA -0.181 4.375 4.556 -0.000 0.000 0.252 40 H C -0.040 175.299 175.328 0.017 0.000 0.576 40 H CA 0.556 56.611 56.048 0.013 0.000 0.700 40 H CB 0.322 30.092 29.762 0.013 0.000 1.103 40 H HN 0.602 nan 8.280 nan 0.000 0.295 41 Q N 2.255 121.937 119.800 -0.197 0.000 1.015 41 Q HA 0.394 4.734 4.340 -0.000 0.000 0.859 41 Q C 0.541 176.704 176.000 0.272 0.000 0.874 41 Q CA 0.890 56.699 55.803 0.009 0.000 0.863 41 Q CB 0.161 28.823 28.738 -0.126 0.000 1.657 41 Q HN 0.432 nan 8.270 nan 0.000 0.185 42 L N -2.261 119.120 121.223 0.264 0.000 2.309 42 L HA 0.428 4.768 4.340 -0.000 0.000 0.240 42 L C -0.038 176.952 176.870 0.199 0.000 1.136 42 L CA -0.154 54.816 54.840 0.217 0.000 0.985 42 L CB 1.102 43.261 42.059 0.166 0.000 1.572 42 L HN 0.523 nan 8.230 nan 0.000 0.426 43 T N -1.291 113.328 114.554 0.108 0.000 3.262 43 T HA 0.218 4.568 4.350 -0.000 0.000 0.300 43 T C 0.797 175.496 174.700 -0.003 0.000 0.959 43 T CA 0.121 62.250 62.100 0.048 0.000 0.936 43 T CB 0.616 69.473 68.868 -0.019 0.000 1.169 43 T HN 0.221 nan 8.240 nan 0.000 0.532 44 V N 0.044 119.974 119.914 0.027 0.000 3.645 44 V HA 0.367 4.487 4.120 -0.000 0.000 0.275 44 V C 1.038 177.134 176.094 0.002 0.000 1.356 44 V CA 0.095 62.318 62.300 -0.127 0.000 1.051 44 V CB 0.987 32.626 31.823 -0.307 0.000 0.828 44 V HN 0.369 nan 8.190 nan 0.000 0.441 45 S N 1.578 117.426 115.700 0.247 0.000 2.300 45 S HA 0.359 4.829 4.470 -0.000 0.000 0.172 45 S C -0.346 174.348 174.600 0.157 0.000 1.484 45 S CA -0.472 57.914 58.200 0.310 0.000 1.265 45 S CB -0.809 62.624 63.200 0.388 0.000 1.313 45 S HN 0.853 nan 8.310 nan 0.000 0.387 46 D N 0.000 120.461 120.400 0.102 0.000 6.856 46 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 46 D CA 0.000 54.045 54.000 0.075 0.000 0.868 46 D CB 0.000 40.835 40.800 0.059 0.000 0.688 46 D HN 0.000 nan 8.370 nan 0.000 0.683