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 1oks_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASRSVIRSII KSSRLEEDRK RYLXTLLDDI KGANDLAKFH QXLVKIIXKH DATA SEQUENCE HHHH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.530 177.584 -0.090 0.000 1.274 2 A CA 0.000 51.906 52.037 -0.218 0.000 0.836 2 A CB 0.000 18.670 19.000 -0.551 0.000 0.831 3 S N -0.262 115.387 115.700 -0.084 0.000 2.593 3 S HA 0.385 4.858 4.470 0.005 0.000 0.269 3 S C 0.977 175.562 174.600 -0.024 0.000 1.334 3 S CA 0.338 58.511 58.200 -0.045 0.000 1.015 3 S CB 0.906 64.082 63.200 -0.041 0.000 0.912 3 S HN 0.822 nan 8.310 nan 0.000 0.541 4 R N 0.724 121.207 120.500 -0.029 0.000 2.105 4 R HA -0.111 4.232 4.340 0.005 0.000 0.239 4 R C 2.693 178.984 176.300 -0.015 0.000 1.135 4 R CA 1.670 57.751 56.100 -0.033 0.000 0.967 4 R CB -0.619 29.651 30.300 -0.051 0.000 0.861 4 R HN 0.868 nan 8.270 nan 0.000 0.442 5 S N -0.344 115.347 115.700 -0.014 0.000 2.383 5 S HA -0.072 4.401 4.470 0.005 0.000 0.227 5 S C 1.981 176.585 174.600 0.007 0.000 1.026 5 S CA 1.188 59.384 58.200 -0.007 0.000 0.981 5 S CB -0.096 63.097 63.200 -0.011 0.000 0.818 5 S HN 0.134 nan 8.310 nan 0.000 0.472 6 V N 1.804 121.722 119.914 0.008 0.000 2.358 6 V HA -0.083 4.041 4.120 0.005 0.000 0.246 6 V C 2.399 178.539 176.094 0.077 0.000 1.047 6 V CA 1.902 64.218 62.300 0.026 0.000 1.035 6 V CB -0.598 31.222 31.823 -0.006 0.000 0.658 6 V HN 0.527 nan 8.190 nan 0.000 0.452 7 I N -0.324 120.308 120.570 0.102 0.000 2.179 7 I HA -0.260 3.913 4.170 0.005 0.000 0.242 7 I C 2.707 178.891 176.117 0.111 0.000 1.088 7 I CA 1.797 63.199 61.300 0.170 0.000 1.357 7 I CB -0.470 37.653 38.000 0.205 0.000 1.051 7 I HN 0.221 nan 8.210 nan 0.000 0.409 8 R N 0.867 121.402 120.500 0.058 0.000 2.083 8 R HA -0.183 4.160 4.340 0.005 0.000 0.237 8 R C 2.398 178.718 176.300 0.033 0.000 1.137 8 R CA 2.145 58.265 56.100 0.034 0.000 0.951 8 R CB -0.163 30.141 30.300 0.007 0.000 0.851 8 R HN 0.234 nan 8.270 nan 0.000 0.434 9 S N 0.639 116.357 115.700 0.031 0.000 2.368 9 S HA -0.110 4.363 4.470 0.005 0.000 0.225 9 S C 1.905 176.520 174.600 0.025 0.000 1.030 9 S CA 1.393 59.607 58.200 0.023 0.000 0.999 9 S CB -0.195 63.017 63.200 0.020 0.000 0.844 9 S HN 0.315 nan 8.310 nan 0.000 0.459 10 I N 1.163 121.757 120.570 0.041 0.000 2.226 10 I HA -0.184 3.989 4.170 0.005 0.000 0.245 10 I C 2.006 178.129 176.117 0.011 0.000 1.100 10 I CA 1.189 62.505 61.300 0.027 0.000 1.374 10 I CB -0.371 37.658 38.000 0.048 0.000 1.057 10 I HN 0.251 nan 8.210 nan 0.000 0.413 11 I N 0.557 121.145 120.570 0.030 0.000 2.202 11 I HA -0.294 3.879 4.170 0.005 0.000 0.242 11 I C 2.621 178.743 176.117 0.007 0.000 1.091 11 I CA 1.375 62.687 61.300 0.020 0.000 1.368 11 I CB -0.372 37.659 38.000 0.052 0.000 1.058 11 I HN 0.146 nan 8.210 nan 0.000 0.410 12 K N 1.013 121.421 120.400 0.013 0.000 2.097 12 K HA -0.189 4.134 4.320 0.005 0.000 0.206 12 K C 2.164 178.766 176.600 0.003 0.000 1.049 12 K CA 1.903 58.195 56.287 0.008 0.000 0.933 12 K CB -0.047 32.458 32.500 0.009 0.000 0.717 12 K HN 0.383 nan 8.250 nan 0.000 0.442 13 S N 0.060 115.761 115.700 0.001 0.000 2.527 13 S HA -0.033 4.440 4.470 0.005 0.000 0.222 13 S C 0.927 175.522 174.600 -0.008 0.000 0.985 13 S CA 0.126 58.324 58.200 -0.003 0.000 0.921 13 S CB -0.301 62.897 63.200 -0.004 0.000 0.772 13 S HN 0.355 nan 8.310 nan 0.000 0.529 14 S N 1.301 116.991 115.700 -0.017 0.000 2.617 14 S HA 0.339 4.812 4.470 0.005 0.000 0.259 14 S C 0.515 175.107 174.600 -0.013 0.000 1.301 14 S CA -0.836 57.346 58.200 -0.029 0.000 0.984 14 S CB 0.476 63.639 63.200 -0.062 0.000 0.954 14 S HN 0.417 nan 8.310 nan 0.000 0.572 15 R N 0.048 120.551 120.500 0.004 0.000 2.466 15 R HA 0.331 4.674 4.340 0.005 0.000 0.279 15 R C -0.315 175.980 176.300 -0.007 0.000 0.976 15 R CA -0.197 55.937 56.100 0.056 0.000 1.081 15 R CB -0.418 29.986 30.300 0.173 0.000 1.215 15 R HN 0.540 nan 8.270 nan 0.000 0.546 16 L N 1.534 122.663 121.223 -0.157 0.000 2.473 16 L HA 0.047 4.390 4.340 0.005 0.000 0.268 16 L C 0.842 177.677 176.870 -0.058 0.000 1.215 16 L CA -0.211 54.495 54.840 -0.223 0.000 0.823 16 L CB 0.316 42.241 42.059 -0.223 0.000 1.099 16 L HN 0.023 nan 8.230 nan 0.000 0.483 17 E N 1.509 121.694 120.200 -0.024 0.000 2.442 17 E HA -0.064 4.289 4.350 0.005 0.000 0.262 17 E C 0.876 177.483 176.600 0.011 0.000 1.004 17 E CA 0.040 56.448 56.400 0.013 0.000 0.928 17 E CB 0.551 30.265 29.700 0.023 0.000 0.937 17 E HN 0.410 nan 8.360 nan 0.000 0.446 18 E N 1.932 122.143 120.200 0.018 0.000 2.118 18 E HA -0.198 4.155 4.350 0.005 0.000 0.195 18 E C 1.257 177.876 176.600 0.032 0.000 0.992 18 E CA 1.358 57.770 56.400 0.021 0.000 0.804 18 E CB 0.011 29.724 29.700 0.020 0.000 0.741 18 E HN 0.556 nan 8.360 nan 0.000 0.458 19 D N 0.168 120.588 120.400 0.033 0.000 2.219 19 D HA -0.159 4.484 4.640 0.005 0.000 0.205 19 D C 1.793 178.138 176.300 0.075 0.000 0.970 19 D CA 0.706 54.734 54.000 0.047 0.000 0.851 19 D CB -0.458 40.361 40.800 0.032 0.000 0.943 19 D HN 0.090 nan 8.370 nan 0.000 0.488 20 R N 0.350 120.886 120.500 0.059 0.000 2.119 20 R HA 0.091 4.434 4.340 0.005 0.000 0.222 20 R C 2.414 178.783 176.300 0.115 0.000 1.088 20 R CA 0.772 56.926 56.100 0.090 0.000 0.984 20 R CB 0.078 30.398 30.300 0.032 0.000 0.884 20 R HN 0.165 nan 8.270 nan 0.000 0.447 21 K N 0.324 120.760 120.400 0.061 0.000 2.057 21 K HA -0.133 4.190 4.320 0.005 0.000 0.207 21 K C 2.110 178.751 176.600 0.068 0.000 1.049 21 K CA 1.328 57.645 56.287 0.051 0.000 0.931 21 K CB -0.054 32.460 32.500 0.024 0.000 0.714 21 K HN 0.129 nan 8.250 nan 0.000 0.440 22 R N -0.375 120.170 120.500 0.075 0.000 2.092 22 R HA -0.146 4.197 4.340 0.005 0.000 0.231 22 R C 2.290 178.643 176.300 0.089 0.000 1.119 22 R CA 1.270 57.410 56.100 0.066 0.000 0.970 22 R CB -0.415 29.921 30.300 0.061 0.000 0.864 22 R HN 0.260 nan 8.270 nan 0.000 0.440 23 Y N 1.976 122.290 120.300 0.024 0.000 2.081 23 Y HA -0.170 4.383 4.550 0.004 0.000 0.280 23 Y C 0.999 176.937 175.900 0.063 0.000 1.163 23 Y CA 1.174 59.294 58.100 0.034 0.000 1.135 23 Y CB -0.464 38.013 38.460 0.029 0.000 0.970 23 Y HN -0.114 nan 8.280 nan 0.000 0.498 27 L N 0.963 122.024 121.223 -0.270 0.000 2.017 27 L HA 0.131 4.474 4.340 0.005 0.000 0.208 27 L C 2.545 179.214 176.870 -0.334 0.000 1.073 27 L CA 1.621 56.327 54.840 -0.225 0.000 0.745 27 L CB -0.610 41.398 42.059 -0.084 0.000 0.894 27 L HN 0.241 nan 8.230 nan 0.000 0.432 28 L N 0.187 121.115 121.223 -0.491 0.000 2.042 28 L HA -0.240 4.103 4.340 0.005 0.000 0.210 28 L C 1.975 178.620 176.870 -0.374 0.000 1.076 28 L CA 1.893 56.309 54.840 -0.708 0.000 0.749 28 L CB -0.769 40.961 42.059 -0.547 0.000 0.893 28 L HN 0.193 nan 8.230 nan 0.000 0.432 29 D N -0.368 119.888 120.400 -0.240 0.000 2.218 29 D HA -0.149 4.494 4.640 0.005 0.000 0.204 29 D C 1.507 177.725 176.300 -0.137 0.000 0.976 29 D CA 1.124 55.029 54.000 -0.157 0.000 0.853 29 D CB -0.066 40.668 40.800 -0.110 0.000 0.939 29 D HN 0.455 nan 8.370 nan 0.000 0.481 30 D N -0.325 119.986 120.400 -0.149 0.000 2.348 30 D HA 0.013 4.656 4.640 0.005 0.000 0.211 30 D C 0.733 176.967 176.300 -0.110 0.000 0.998 30 D CA -0.089 53.847 54.000 -0.107 0.000 0.873 30 D CB 0.660 41.409 40.800 -0.084 0.000 0.925 30 D HN 0.148 nan 8.370 nan 0.000 0.524 31 I N 1.564 122.033 120.570 -0.169 0.000 2.588 31 I HA 0.060 4.233 4.170 0.005 0.000 0.283 31 I C 0.605 176.659 176.117 -0.105 0.000 1.119 31 I CA 0.362 61.574 61.300 -0.147 0.000 1.419 31 I CB 0.409 38.257 38.000 -0.254 0.000 1.394 31 I HN -0.311 nan 8.210 nan 0.000 0.562 32 K N 3.876 124.238 120.400 -0.064 0.000 2.471 32 K HA 0.642 4.965 4.320 0.005 0.000 0.252 32 K C -0.286 176.296 176.600 -0.031 0.000 0.938 32 K CA -0.684 55.575 56.287 -0.047 0.000 0.796 32 K CB 2.421 34.899 32.500 -0.036 0.000 1.161 32 K HN 0.915 nan 8.250 nan 0.000 0.425 33 G N 0.910 109.692 108.800 -0.029 0.000 2.650 33 G HA2 -0.030 3.933 3.960 0.005 0.000 0.686 33 G HA3 -0.030 3.933 3.960 0.005 0.000 0.686 33 G C 0.371 175.264 174.900 -0.012 0.000 1.205 33 G CA -0.393 44.697 45.100 -0.017 0.000 0.781 33 G HN 0.587 nan 8.290 nan 0.000 0.648 34 A N 0.931 123.746 122.820 -0.009 0.000 1.898 34 A HA -0.020 4.303 4.320 0.005 0.000 0.216 34 A C 2.265 179.853 177.584 0.008 0.000 1.181 34 A CA 2.435 54.468 52.037 -0.005 0.000 0.620 34 A CB -0.515 18.480 19.000 -0.009 0.000 0.819 34 A HN 0.916 nan 8.150 nan 0.000 0.442 35 N N 0.839 119.546 118.700 0.011 0.000 2.069 35 N HA -0.131 4.612 4.740 0.005 0.000 0.191 35 N C 1.116 176.649 175.510 0.038 0.000 1.031 35 N CA 1.698 54.761 53.050 0.022 0.000 0.852 35 N CB -0.463 38.035 38.487 0.017 0.000 1.018 35 N HN 0.432 nan 8.380 nan 0.000 0.423 36 D N 0.119 120.540 120.400 0.034 0.000 2.178 36 D HA -0.007 4.636 4.640 0.005 0.000 0.202 36 D C 1.998 178.349 176.300 0.084 0.000 0.974 36 D CA 0.366 54.398 54.000 0.053 0.000 0.841 36 D CB -0.202 40.615 40.800 0.028 0.000 0.953 36 D HN 0.218 nan 8.370 nan 0.000 0.478 37 L N 0.418 121.672 121.223 0.052 0.000 2.083 37 L HA -0.129 4.214 4.340 0.005 0.000 0.209 37 L C 2.426 179.385 176.870 0.149 0.000 1.083 37 L CA 1.066 55.950 54.840 0.073 0.000 0.752 37 L CB -0.306 41.759 42.059 0.011 0.000 0.899 37 L HN -0.014 nan 8.230 nan 0.000 0.433 38 A N 0.227 123.107 122.820 0.101 0.000 1.898 38 A HA -0.199 4.125 4.320 0.005 0.000 0.216 38 A C 2.280 179.956 177.584 0.153 0.000 1.181 38 A CA 1.541 53.644 52.037 0.110 0.000 0.620 38 A CB -0.274 18.759 19.000 0.056 0.000 0.819 38 A HN 0.341 nan 8.150 nan 0.000 0.442 39 K N -1.552 118.925 120.400 0.129 0.000 2.097 39 K HA -0.060 4.263 4.320 0.005 0.000 0.205 39 K C 1.753 178.426 176.600 0.123 0.000 1.050 39 K CA 1.410 57.761 56.287 0.107 0.000 0.938 39 K CB -0.312 32.240 32.500 0.087 0.000 0.718 39 K HN 0.481 nan 8.250 nan 0.000 0.442 40 F N 1.862 121.835 119.950 0.038 0.000 2.113 40 F HA -0.237 4.292 4.527 0.004 0.000 0.297 40 F C 2.621 178.442 175.800 0.034 0.000 1.103 40 F CA 1.605 59.620 58.000 0.025 0.000 1.248 40 F CB -0.209 38.801 39.000 0.017 0.000 0.999 40 F HN 0.175 nan 8.300 nan 0.000 0.475 41 H N 0.517 119.690 119.070 0.171 0.000 2.353 41 H HA -0.124 4.435 4.556 0.005 0.000 0.300 41 H C 1.284 176.593 175.328 -0.031 0.000 1.090 41 H CA 1.371 57.462 56.048 0.072 0.000 1.327 41 H CB -0.453 29.363 29.762 0.090 0.000 1.383 41 H HN 0.339 nan 8.280 nan 0.000 0.508 45 V N 1.070 120.791 119.914 -0.322 0.000 2.407 45 V HA -0.231 3.892 4.120 0.005 0.000 0.248 45 V C 2.401 178.393 176.094 -0.170 0.000 1.055 45 V CA 2.363 64.508 62.300 -0.259 0.000 1.049 45 V CB -0.645 30.994 31.823 -0.305 0.000 0.662 45 V HN 0.355 nan 8.190 nan 0.000 0.455 46 K N -0.222 120.088 120.400 -0.151 0.000 2.026 46 K HA -0.130 4.193 4.320 0.005 0.000 0.208 46 K C 2.087 178.631 176.600 -0.094 0.000 1.048 46 K CA 1.673 57.900 56.287 -0.100 0.000 0.929 46 K CB -0.323 32.128 32.500 -0.082 0.000 0.713 46 K HN 0.384 nan 8.250 nan 0.000 0.439 47 I N 1.244 121.747 120.570 -0.112 0.000 2.163 47 I HA -0.232 3.941 4.170 0.005 0.000 0.243 47 I C 1.475 177.551 176.117 -0.069 0.000 1.085 47 I CA 0.584 61.833 61.300 -0.085 0.000 1.347 47 I CB -0.169 37.767 38.000 -0.107 0.000 1.044 47 I HN 0.080 nan 8.210 nan 0.000 0.408 51 H N 0.703 119.626 119.070 -0.245 0.000 2.357 51 H HA -0.107 4.451 4.556 0.004 0.000 0.301 51 H C 1.827 177.050 175.328 -0.175 0.000 1.082 51 H CA 2.365 58.281 56.048 -0.221 0.000 1.342 51 H CB 0.221 29.945 29.762 -0.063 0.000 1.389 51 H HN 0.282 nan 8.280 nan 0.000 0.511 52 H N -0.125 118.856 119.070 -0.148 0.000 2.387 52 H HA -0.088 4.471 4.556 0.004 0.000 0.299 52 H C 1.776 177.016 175.328 -0.146 0.000 1.090 52 H CA 2.018 57.970 56.048 -0.159 0.000 1.332 52 H CB -0.346 29.303 29.762 -0.189 0.000 1.386 52 H HN 0.521 nan 8.280 nan 0.000 0.516 53 H N -0.789 118.152 119.070 -0.215 0.000 2.555 53 H HA -0.009 4.550 4.556 0.006 0.000 0.269 53 H C 0.295 175.512 175.328 -0.186 0.000 0.988 53 H CA -0.247 55.671 56.048 -0.216 0.000 1.178 53 H CB 0.157 29.849 29.762 -0.117 0.000 1.373 53 H HN 0.381 nan 8.280 nan 0.000 0.588 54 H N -0.010 119.026 119.070 -0.056 0.000 2.913 54 H HA 0.186 4.744 4.556 0.004 0.000 0.365 54 H C 1.024 176.281 175.328 -0.119 0.000 1.155 54 H CA 1.395 57.384 56.048 -0.098 0.000 1.417 54 H CB 0.268 29.939 29.762 -0.152 0.000 1.386 54 H HN 0.651 nan 8.280 nan 0.000 0.614 55 H N 0.000 119.100 119.070 0.050 0.000 2.539 55 H HA 0.000 4.559 4.556 0.005 0.000 0.296 55 H CA 0.000 nan 56.048 nan 0.000 1.023 55 H CB 0.000 nan 29.762 nan 0.000 1.292 55 H HN 0.000 nan 8.280 nan 0.000 0.496