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 1ufi_1_A DATA FIRST_RESID 3 DATA SEQUENCE HMPVPSFGEA MAYFAMVKRY LTSFPIDDRV QSHILHLEHD LVHVTRKN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.329 175.328 0.001 0.000 0.993 3 H CA 0.000 56.049 56.048 0.002 0.000 1.023 3 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 4 M N 1.985 121.649 119.600 0.106 0.000 2.226 4 M HA 0.262 4.742 4.480 0.000 0.000 0.324 4 M C -1.691 174.630 176.300 0.035 0.000 1.112 4 M CA -1.305 54.024 55.300 0.049 0.000 1.176 4 M CB -0.613 32.005 32.600 0.029 0.000 1.430 4 M HN 0.042 nan 8.290 nan 0.000 0.462 5 P HA 0.157 nan 4.420 nan 0.000 0.269 5 P C -0.954 176.384 177.300 0.063 0.000 1.215 5 P CA -0.429 62.695 63.100 0.040 0.000 0.780 5 P CB 0.345 32.076 31.700 0.051 0.000 0.898 6 V N 4.415 124.364 119.914 0.059 0.000 2.368 6 V HA 0.241 4.361 4.120 0.000 0.000 0.266 6 V C -1.454 174.695 176.094 0.091 0.000 1.045 6 V CA -1.133 61.210 62.300 0.073 0.000 0.899 6 V CB 0.069 31.922 31.823 0.050 0.000 1.006 6 V HN 0.647 nan 8.190 nan 0.000 0.470 7 P HA 0.372 nan 4.420 nan 0.000 0.278 7 P C -0.021 177.326 177.300 0.078 0.000 1.266 7 P CA -0.377 62.801 63.100 0.131 0.000 0.807 7 P CB 0.920 32.745 31.700 0.208 0.000 1.094 8 S N -0.137 115.589 115.700 0.044 0.000 2.634 8 S HA 0.084 4.554 4.470 0.000 0.000 0.261 8 S C 1.044 175.691 174.600 0.078 0.000 1.271 8 S CA -0.493 57.739 58.200 0.054 0.000 0.985 8 S CB -0.080 63.138 63.200 0.029 0.000 0.968 8 S HN 0.406 nan 8.310 nan 0.000 0.568 9 F N 1.747 121.662 119.950 -0.058 0.000 2.126 9 F HA 0.094 4.621 4.527 -0.000 0.000 0.299 9 F C 2.204 177.948 175.800 -0.094 0.000 1.096 9 F CA 1.800 59.759 58.000 -0.069 0.000 1.255 9 F CB -1.207 37.754 39.000 -0.064 0.000 0.997 9 F HN 0.719 nan 8.300 nan 0.000 0.479 10 G N -0.468 108.185 108.800 -0.244 0.000 2.402 10 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 10 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 10 G C 1.559 176.251 174.900 -0.346 0.000 1.162 10 G CA 0.735 45.619 45.100 -0.360 0.000 0.777 10 G HN 0.449 nan 8.290 nan 0.000 0.539 11 E N 0.531 120.537 120.200 -0.323 0.000 2.051 11 E HA -0.062 4.288 4.350 0.000 0.000 0.192 11 E C 2.932 179.033 176.600 -0.831 0.000 0.991 11 E CA 0.924 56.966 56.400 -0.596 0.000 0.799 11 E CB -0.218 29.222 29.700 -0.433 0.000 0.748 11 E HN 0.382 nan 8.360 nan 0.000 0.449 12 A N 1.038 123.632 122.820 -0.376 0.000 1.908 12 A HA -0.212 4.108 4.320 0.000 0.000 0.218 12 A C 2.113 179.655 177.584 -0.070 0.000 1.181 12 A CA 1.483 53.451 52.037 -0.114 0.000 0.627 12 A CB -0.332 18.714 19.000 0.075 0.000 0.818 12 A HN 0.136 nan 8.150 nan 0.000 0.445 13 M N -0.503 118.978 119.600 -0.197 0.000 2.254 13 M HA -0.007 4.473 4.480 0.000 0.000 0.265 13 M C 2.467 178.743 176.300 -0.040 0.000 1.066 13 M CA 1.287 56.515 55.300 -0.120 0.000 1.123 13 M CB -1.684 30.712 32.600 -0.341 0.000 1.388 13 M HN 0.473 nan 8.290 nan 0.000 0.425 14 A N -0.039 122.675 122.820 -0.175 0.000 1.877 14 A HA -0.189 4.131 4.320 0.000 0.000 0.216 14 A C 1.979 179.606 177.584 0.071 0.000 1.186 14 A CA 1.478 53.455 52.037 -0.101 0.000 0.620 14 A CB -1.000 17.881 19.000 -0.199 0.000 0.822 14 A HN 0.390 nan 8.150 nan 0.000 0.443 15 Y N -1.369 118.959 120.300 0.047 0.000 2.128 15 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 15 Y C 2.196 178.137 175.900 0.068 0.000 1.154 15 Y CA 0.580 58.711 58.100 0.052 0.000 1.149 15 Y CB -1.489 37.010 38.460 0.065 0.000 0.976 15 Y HN 0.418 nan 8.280 nan 0.000 0.505 16 F N 0.396 120.442 119.950 0.159 0.000 2.161 16 F HA -0.184 4.343 4.527 0.000 0.000 0.300 16 F C 2.352 178.205 175.800 0.087 0.000 1.089 16 F CA 1.303 59.368 58.000 0.107 0.000 1.282 16 F CB -0.336 38.707 39.000 0.072 0.000 1.010 16 F HN -0.003 nan 8.300 nan 0.000 0.485 17 A N 0.162 123.035 122.820 0.088 0.000 1.940 17 A HA -0.216 4.104 4.320 0.000 0.000 0.219 17 A C 2.180 179.740 177.584 -0.039 0.000 1.176 17 A CA 1.883 53.931 52.037 0.017 0.000 0.631 17 A CB -0.583 18.450 19.000 0.055 0.000 0.814 17 A HN 0.399 nan 8.150 nan 0.000 0.446 18 M N -0.638 118.964 119.600 0.004 0.000 2.200 18 M HA -0.052 4.428 4.480 0.000 0.000 0.265 18 M C 2.221 178.514 176.300 -0.012 0.000 1.066 18 M CA 1.052 56.362 55.300 0.018 0.000 1.127 18 M CB -1.260 31.375 32.600 0.058 0.000 1.379 18 M HN 0.242 nan 8.290 nan 0.000 0.420 19 V N 0.745 120.603 119.914 -0.093 0.000 2.332 19 V HA -0.302 3.818 4.120 0.000 0.000 0.248 19 V C 2.471 178.487 176.094 -0.130 0.000 1.055 19 V CA 2.055 64.281 62.300 -0.124 0.000 1.038 19 V CB -0.912 30.762 31.823 -0.249 0.000 0.651 19 V HN 0.481 nan 8.190 nan 0.000 0.450 20 K N 0.314 120.530 120.400 -0.307 0.000 2.097 20 K HA -0.223 4.097 4.320 0.000 0.000 0.205 20 K C 2.366 178.941 176.600 -0.041 0.000 1.050 20 K CA 1.658 57.829 56.287 -0.193 0.000 0.938 20 K CB -0.162 32.201 32.500 -0.228 0.000 0.718 20 K HN 0.404 nan 8.250 nan 0.000 0.442 21 R N -0.544 119.946 120.500 -0.017 0.000 2.096 21 R HA -0.204 4.136 4.340 0.000 0.000 0.235 21 R C 2.211 178.535 176.300 0.040 0.000 1.127 21 R CA 1.580 57.687 56.100 0.011 0.000 0.968 21 R CB -0.528 29.784 30.300 0.019 0.000 0.861 21 R HN 0.332 nan 8.270 nan 0.000 0.440 22 Y N 0.488 120.779 120.300 -0.014 0.000 2.114 22 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 22 Y C 1.842 177.836 175.900 0.157 0.000 1.143 22 Y CA 1.515 59.645 58.100 0.049 0.000 1.135 22 Y CB -0.358 38.142 38.460 0.067 0.000 0.980 22 Y HN 0.087 nan 8.280 nan 0.000 0.499 23 L N 0.274 121.574 121.223 0.128 0.000 2.017 23 L HA -0.174 4.166 4.340 0.000 0.000 0.208 23 L C 2.579 179.502 176.870 0.089 0.000 1.073 23 L CA 2.643 57.554 54.840 0.118 0.000 0.745 23 L CB -1.663 40.466 42.059 0.117 0.000 0.894 23 L HN 0.563 nan 8.230 nan 0.000 0.432 24 T N -4.024 110.544 114.554 0.024 0.000 3.163 24 T HA -0.053 4.297 4.350 0.000 0.000 0.260 24 T C 1.763 176.419 174.700 -0.073 0.000 1.156 24 T CA 0.744 62.843 62.100 -0.001 0.000 1.072 24 T CB -0.571 68.294 68.868 -0.004 0.000 0.937 24 T HN 0.409 nan 8.240 nan 0.000 0.528 25 S N -0.312 115.279 115.700 -0.182 0.000 2.527 25 S HA 0.263 4.733 4.470 0.000 0.000 0.222 25 S C 0.150 174.435 174.600 -0.525 0.000 0.985 25 S CA -0.705 57.275 58.200 -0.368 0.000 0.921 25 S CB -0.622 62.274 63.200 -0.507 0.000 0.772 25 S HN 0.470 nan 8.310 nan 0.000 0.529 26 F N 2.129 121.979 119.950 -0.168 0.000 2.440 26 F HA 0.579 5.106 4.527 0.000 0.000 0.328 26 F C -2.404 173.346 175.800 -0.083 0.000 1.070 26 F CA -2.753 55.167 58.000 -0.132 0.000 1.011 26 F CB 0.267 39.172 39.000 -0.157 0.000 1.226 26 F HN -0.106 nan 8.300 nan 0.000 0.491 27 P HA 0.178 nan 4.420 nan 0.000 0.267 27 P C -0.867 176.478 177.300 0.076 0.000 1.209 27 P CA 0.263 63.405 63.100 0.070 0.000 0.763 27 P CB 0.541 32.274 31.700 0.056 0.000 0.816 28 I N 3.447 124.045 120.570 0.047 0.000 2.436 28 I HA 0.209 4.379 4.170 0.000 0.000 0.289 28 I C 0.132 176.259 176.117 0.016 0.000 1.010 28 I CA -0.938 60.385 61.300 0.038 0.000 1.098 28 I CB 1.271 39.296 38.000 0.042 0.000 1.266 28 I HN 0.379 nan 8.210 nan 0.000 0.434 29 D N 5.124 125.527 120.400 0.005 0.000 2.398 29 D HA 0.007 4.647 4.640 0.000 0.000 0.247 29 D C 0.434 176.721 176.300 -0.021 0.000 1.227 29 D CA -0.069 53.925 54.000 -0.009 0.000 0.980 29 D CB 0.814 41.605 40.800 -0.015 0.000 1.106 29 D HN 0.404 nan 8.370 nan 0.000 0.493 30 D N -0.486 119.898 120.400 -0.027 0.000 2.219 30 D HA -0.113 4.527 4.640 0.000 0.000 0.205 30 D C 1.917 178.171 176.300 -0.078 0.000 0.970 30 D CA 0.768 54.747 54.000 -0.034 0.000 0.851 30 D CB -0.111 40.675 40.800 -0.023 0.000 0.943 30 D HN 0.444 nan 8.370 nan 0.000 0.488 31 R N 0.434 120.858 120.500 -0.127 0.000 2.075 31 R HA -0.084 4.256 4.340 0.000 0.000 0.232 31 R C 2.137 178.151 176.300 -0.477 0.000 1.126 31 R CA 0.796 56.719 56.100 -0.294 0.000 0.963 31 R CB -0.159 29.992 30.300 -0.248 0.000 0.858 31 R HN -0.016 nan 8.270 nan 0.000 0.435 32 V N 0.533 120.321 119.914 -0.210 0.000 2.343 32 V HA -0.253 3.867 4.120 0.000 0.000 0.247 32 V C 2.292 178.394 176.094 0.013 0.000 1.051 32 V CA 1.997 64.265 62.300 -0.053 0.000 1.036 32 V CB -0.588 31.255 31.823 0.034 0.000 0.654 32 V HN 0.363 nan 8.190 nan 0.000 0.451 33 Q N 0.124 119.926 119.800 0.003 0.000 2.061 33 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 33 Q C 2.525 178.573 176.000 0.079 0.000 0.984 33 Q CA 2.280 58.110 55.803 0.046 0.000 0.846 33 Q CB -0.564 28.189 28.738 0.026 0.000 0.902 33 Q HN 0.577 nan 8.270 nan 0.000 0.421 34 S N -1.294 114.428 115.700 0.037 0.000 2.368 34 S HA -0.205 4.265 4.470 0.000 0.000 0.225 34 S C 1.619 176.412 174.600 0.322 0.000 1.030 34 S CA 1.485 59.770 58.200 0.141 0.000 0.999 34 S CB -0.345 62.903 63.200 0.080 0.000 0.844 34 S HN 0.645 nan 8.310 nan 0.000 0.459 35 H N 0.164 119.351 119.070 0.196 0.000 2.352 35 H HA -0.018 4.538 4.556 0.000 0.000 0.299 35 H C 2.139 177.611 175.328 0.240 0.000 1.097 35 H CA 1.571 57.734 56.048 0.193 0.000 1.311 35 H CB -0.112 29.727 29.762 0.128 0.000 1.377 35 H HN 0.365 nan 8.280 nan 0.000 0.504 36 I N 0.507 121.287 120.570 0.351 0.000 2.142 36 I HA -0.292 3.878 4.170 0.000 0.000 0.240 36 I C 2.122 178.462 176.117 0.372 0.000 1.078 36 I CA 1.188 62.715 61.300 0.378 0.000 1.343 36 I CB -0.184 37.970 38.000 0.257 0.000 1.046 36 I HN 0.193 nan 8.210 nan 0.000 0.405 37 L N -0.371 120.993 121.223 0.234 0.000 2.083 37 L HA -0.237 4.103 4.340 0.000 0.000 0.209 37 L C 2.689 179.582 176.870 0.038 0.000 1.083 37 L CA 1.218 56.127 54.840 0.114 0.000 0.752 37 L CB -0.760 41.309 42.059 0.017 0.000 0.899 37 L HN 0.330 nan 8.230 nan 0.000 0.433 38 H N -0.995 118.165 119.070 0.151 0.000 2.321 38 H HA -0.161 4.395 4.556 0.000 0.000 0.300 38 H C 2.167 177.574 175.328 0.132 0.000 1.087 38 H CA 1.733 57.859 56.048 0.130 0.000 1.319 38 H CB -0.038 29.795 29.762 0.119 0.000 1.379 38 H HN 0.183 nan 8.280 nan 0.000 0.501 39 L N 1.425 122.786 121.223 0.231 0.000 2.093 39 L HA -0.118 4.222 4.340 0.000 0.000 0.208 39 L C 2.453 179.212 176.870 -0.185 0.000 1.085 39 L CA 1.534 56.422 54.840 0.080 0.000 0.755 39 L CB -0.473 41.692 42.059 0.176 0.000 0.904 39 L HN 0.205 nan 8.230 nan 0.000 0.435 40 E N -1.636 118.402 120.200 -0.270 0.000 2.077 40 E HA -0.332 4.018 4.350 0.000 0.000 0.193 40 E C 2.153 178.670 176.600 -0.138 0.000 0.989 40 E CA 1.391 57.521 56.400 -0.451 0.000 0.800 40 E CB -0.121 29.504 29.700 -0.124 0.000 0.746 40 E HN 0.724 nan 8.360 nan 0.000 0.452 41 H N 0.429 119.465 119.070 -0.056 0.000 2.357 41 H HA -0.101 4.455 4.556 0.000 0.000 0.301 41 H C 1.626 177.008 175.328 0.091 0.000 1.082 41 H CA 2.120 58.204 56.048 0.060 0.000 1.342 41 H CB 0.054 29.846 29.762 0.049 0.000 1.389 41 H HN 0.171 nan 8.280 nan 0.000 0.511 42 D N 0.338 120.809 120.400 0.119 0.000 2.097 42 D HA -0.152 4.488 4.640 0.000 0.000 0.195 42 D C 2.442 178.720 176.300 -0.037 0.000 0.989 42 D CA 1.079 55.120 54.000 0.068 0.000 0.827 42 D CB -0.348 40.502 40.800 0.085 0.000 0.966 42 D HN 0.392 nan 8.370 nan 0.000 0.456 43 L N 0.419 121.594 121.223 -0.079 0.000 2.042 43 L HA -0.183 4.157 4.340 0.000 0.000 0.210 43 L C 2.561 179.423 176.870 -0.014 0.000 1.076 43 L CA 0.777 55.585 54.840 -0.053 0.000 0.749 43 L CB -0.264 41.719 42.059 -0.126 0.000 0.893 43 L HN -0.047 nan 8.230 nan 0.000 0.432 44 V N -1.275 118.589 119.914 -0.084 0.000 2.323 44 V HA -0.267 3.853 4.120 0.000 0.000 0.244 44 V C 2.120 177.979 176.094 -0.392 0.000 1.041 44 V CA 1.800 64.001 62.300 -0.165 0.000 1.025 44 V CB -0.553 31.085 31.823 -0.308 0.000 0.656 44 V HN 0.445 nan 8.190 nan 0.000 0.451 45 H N -1.353 117.555 119.070 -0.270 0.000 2.465 45 H HA 0.039 4.595 4.556 0.000 0.000 0.289 45 H C 2.143 177.365 175.328 -0.177 0.000 1.022 45 H CA 1.048 56.939 56.048 -0.261 0.000 1.340 45 H CB 0.124 29.648 29.762 -0.396 0.000 1.437 45 H HN 0.156 nan 8.280 nan 0.000 0.539 46 V N 0.300 120.178 119.914 -0.061 0.000 2.332 46 V HA -0.301 3.819 4.120 0.000 0.000 0.248 46 V C 2.150 178.151 176.094 -0.155 0.000 1.055 46 V CA 2.380 64.635 62.300 -0.075 0.000 1.038 46 V CB -0.582 31.207 31.823 -0.056 0.000 0.651 46 V HN 0.537 nan 8.190 nan 0.000 0.450 47 T N -0.534 113.852 114.554 -0.281 0.000 2.701 47 T HA -0.204 4.146 4.350 0.000 0.000 0.263 47 T C 2.072 176.556 174.700 -0.361 0.000 1.040 47 T CA 1.558 63.382 62.100 -0.459 0.000 1.147 47 T CB -0.302 67.947 68.868 -1.032 0.000 0.865 47 T HN 0.352 nan 8.240 nan 0.000 0.426 48 R N 1.200 121.511 120.500 -0.315 0.000 2.105 48 R HA -0.102 4.238 4.340 0.000 0.000 0.239 48 R C 2.079 178.313 176.300 -0.110 0.000 1.135 48 R CA 1.528 57.511 56.100 -0.195 0.000 0.967 48 R CB -0.090 30.116 30.300 -0.158 0.000 0.861 48 R HN 0.323 nan 8.270 nan 0.000 0.442 49 K N -0.468 119.881 120.400 -0.084 0.000 2.305 49 K HA 0.057 4.377 4.320 0.000 0.000 0.199 49 K C 0.613 177.177 176.600 -0.061 0.000 1.047 49 K CA 0.376 56.634 56.287 -0.048 0.000 0.976 49 K CB 0.164 32.652 32.500 -0.021 0.000 0.765 49 K HN 0.305 nan 8.250 nan 0.000 0.474 50 N N 0.000 118.645 118.700 -0.092 0.000 1.763 50 N HA 0.000 4.740 4.740 0.000 0.000 0.220 50 N CA 0.000 53.000 53.050 -0.084 0.000 0.885 50 N CB 0.000 38.433 38.487 -0.090 0.000 1.341 50 N HN 0.000 nan 8.380 nan 0.000 0.667