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 2pij_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKIPLSKYLE EHGTQSALAA ALGVNQSAIS QXVRAGRSIE ITLYEDGRVE DATA SEQUENCE ANEIRPIP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.511 176.600 -0.148 0.000 0.988 2 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 2 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 3 K N 4.554 124.892 120.400 -0.103 0.000 2.185 3 K HA 0.554 4.874 4.320 -0.001 0.000 0.269 3 K C -0.538 176.026 176.600 -0.060 0.000 0.987 3 K CA -0.628 55.598 56.287 -0.101 0.000 0.865 3 K CB 1.163 33.615 32.500 -0.080 0.000 1.090 3 K HN 0.392 nan 8.250 nan 0.000 0.450 4 I N 3.945 124.482 120.570 -0.054 0.000 2.582 4 I HA 0.328 4.498 4.170 -0.001 0.000 0.292 4 I C -2.401 173.723 176.117 0.011 0.000 1.066 4 I CA -2.753 58.547 61.300 -0.001 0.000 1.053 4 I CB 2.141 40.159 38.000 0.031 0.000 1.241 4 I HN 0.363 nan 8.210 nan 0.000 0.421 5 P HA 0.061 nan 4.420 nan 0.000 0.272 5 P C 0.609 177.943 177.300 0.056 0.000 1.230 5 P CA -0.462 62.653 63.100 0.024 0.000 0.788 5 P CB 1.145 32.860 31.700 0.026 0.000 0.949 6 L N 2.393 123.636 121.223 0.034 0.000 2.043 6 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 6 L C 2.154 179.094 176.870 0.115 0.000 1.075 6 L CA 2.194 57.067 54.840 0.054 0.000 0.752 6 L CB -1.611 40.456 42.059 0.013 0.000 0.891 6 L HN 0.265 nan 8.230 nan 0.000 0.432 7 S N -0.563 115.184 115.700 0.078 0.000 2.370 7 S HA -0.245 4.225 4.470 -0.001 0.000 0.226 7 S C 1.995 176.648 174.600 0.088 0.000 1.033 7 S CA 1.756 59.999 58.200 0.071 0.000 1.011 7 S CB -0.320 62.907 63.200 0.045 0.000 0.852 7 S HN 0.500 nan 8.310 nan 0.000 0.457 8 K N -0.152 120.308 120.400 0.100 0.000 2.103 8 K HA -0.089 4.231 4.320 -0.001 0.000 0.204 8 K C 2.044 178.745 176.600 0.167 0.000 1.052 8 K CA 0.897 57.247 56.287 0.106 0.000 0.945 8 K CB -0.278 32.279 32.500 0.095 0.000 0.722 8 K HN 0.397 nan 8.250 nan 0.000 0.443 9 Y N 1.427 121.780 120.300 0.089 0.000 2.165 9 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 9 Y C 1.605 177.574 175.900 0.115 0.000 1.155 9 Y CA 1.688 59.861 58.100 0.122 0.000 1.164 9 Y CB -0.056 38.416 38.460 0.020 0.000 0.978 9 Y HN 0.008 nan 8.280 nan 0.000 0.513 10 L N -0.291 121.049 121.223 0.195 0.000 2.109 10 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 10 L C 2.284 179.154 176.870 -0.001 0.000 1.086 10 L CA 1.424 56.321 54.840 0.095 0.000 0.760 10 L CB -0.517 41.618 42.059 0.127 0.000 0.910 10 L HN 0.241 nan 8.230 nan 0.000 0.437 11 E N 0.214 120.418 120.200 0.006 0.000 2.077 11 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 11 E C 1.700 178.246 176.600 -0.091 0.000 0.989 11 E CA 1.401 57.784 56.400 -0.029 0.000 0.800 11 E CB 0.088 29.782 29.700 -0.010 0.000 0.746 11 E HN 0.523 nan 8.360 nan 0.000 0.452 12 E N -1.724 118.394 120.200 -0.136 0.000 2.465 12 E HA 0.087 4.437 4.350 -0.001 0.000 0.209 12 E C 1.301 177.568 176.600 -0.556 0.000 0.951 12 E CA 0.055 56.273 56.400 -0.305 0.000 0.997 12 E CB 0.630 30.144 29.700 -0.310 0.000 1.025 12 E HN 0.252 nan 8.360 nan 0.000 0.500 13 H N -1.485 117.369 119.070 -0.361 0.000 2.824 13 H HA 0.337 4.893 4.556 -0.000 0.000 0.238 13 H C 0.790 175.800 175.328 -0.530 0.000 0.931 13 H CA 0.845 56.593 56.048 -0.499 0.000 1.090 13 H CB 1.740 31.034 29.762 -0.781 0.000 1.433 13 H HN 0.121 nan 8.280 nan 0.000 0.437 14 G N 0.449 108.955 108.800 -0.490 0.000 2.706 14 G HA2 0.414 4.373 3.960 -0.001 0.000 0.307 14 G HA3 0.414 4.373 3.960 -0.001 0.000 0.307 14 G C -0.862 174.024 174.900 -0.024 0.000 1.307 14 G CA -0.082 44.895 45.100 -0.205 0.000 0.790 14 G HN 0.193 nan 8.290 nan 0.000 0.503 15 T N -2.797 111.820 114.554 0.104 0.000 2.907 15 T HA 0.454 4.804 4.350 -0.001 0.000 0.290 15 T C 0.826 175.607 174.700 0.135 0.000 1.066 15 T CA -0.458 61.699 62.100 0.095 0.000 1.012 15 T CB 2.162 71.063 68.868 0.055 0.000 1.184 15 T HN 0.432 nan 8.240 nan 0.000 0.522 16 Q N 0.329 120.184 119.800 0.092 0.000 2.084 16 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 16 Q C 2.359 178.395 176.000 0.060 0.000 0.978 16 Q CA 1.680 57.528 55.803 0.075 0.000 0.844 16 Q CB -0.382 28.385 28.738 0.048 0.000 0.898 16 Q HN 0.735 nan 8.270 nan 0.000 0.426 17 S N 0.241 115.972 115.700 0.052 0.000 2.348 17 S HA -0.162 4.308 4.470 -0.001 0.000 0.221 17 S C 2.020 176.649 174.600 0.048 0.000 1.033 17 S CA 1.197 59.421 58.200 0.041 0.000 1.010 17 S CB -0.201 63.019 63.200 0.033 0.000 0.891 17 S HN 0.469 nan 8.310 nan 0.000 0.442 18 A N 1.104 123.964 122.820 0.066 0.000 1.930 18 A HA 0.012 4.331 4.320 -0.001 0.000 0.217 18 A C 2.133 179.769 177.584 0.087 0.000 1.175 18 A CA 1.592 53.674 52.037 0.076 0.000 0.627 18 A CB -0.793 18.262 19.000 0.091 0.000 0.815 18 A HN 0.557 nan 8.150 nan 0.000 0.443 19 L N -0.184 121.105 121.223 0.109 0.000 2.005 19 L HA -0.017 4.323 4.340 -0.001 0.000 0.207 19 L C 2.662 179.532 176.870 0.001 0.000 1.072 19 L CA 2.261 57.133 54.840 0.053 0.000 0.744 19 L CB -0.947 41.128 42.059 0.026 0.000 0.895 19 L HN 0.325 nan 8.230 nan 0.000 0.433 20 A N -0.165 122.662 122.820 0.012 0.000 1.873 20 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 20 A C 2.475 180.062 177.584 0.005 0.000 1.193 20 A CA 2.373 54.411 52.037 0.002 0.000 0.629 20 A CB -1.422 17.583 19.000 0.009 0.000 0.826 20 A HN 0.630 nan 8.150 nan 0.000 0.447 21 A N -0.443 122.386 122.820 0.016 0.000 1.940 21 A HA 0.138 4.457 4.320 -0.001 0.000 0.219 21 A C 2.473 180.066 177.584 0.015 0.000 1.176 21 A CA 2.239 54.286 52.037 0.016 0.000 0.631 21 A CB -0.940 18.073 19.000 0.022 0.000 0.814 21 A HN 1.140 nan 8.150 nan 0.000 0.446 22 A N -0.673 122.159 122.820 0.020 0.000 1.968 22 A HA 0.130 4.449 4.320 -0.001 0.000 0.217 22 A C 2.069 179.657 177.584 0.007 0.000 1.169 22 A CA 1.171 53.220 52.037 0.020 0.000 0.638 22 A CB -0.429 18.591 19.000 0.034 0.000 0.812 22 A HN 0.457 nan 8.150 nan 0.000 0.446 23 L N -1.389 119.829 121.223 -0.009 0.000 2.240 23 L HA 0.097 4.437 4.340 -0.001 0.000 0.211 23 L C 1.684 178.550 176.870 -0.007 0.000 1.106 23 L CA 0.748 55.578 54.840 -0.017 0.000 0.793 23 L CB -0.311 41.725 42.059 -0.038 0.000 0.927 23 L HN 0.591 nan 8.230 nan 0.000 0.446 24 G N 0.721 109.520 108.800 -0.003 0.000 2.165 24 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.226 24 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.226 24 G C 0.005 174.904 174.900 -0.003 0.000 1.035 24 G CA 0.146 45.245 45.100 -0.001 0.000 0.744 24 G HN 0.273 nan 8.290 nan 0.000 0.501 25 V N -3.567 116.344 119.914 -0.004 0.000 3.113 25 V HA 0.824 4.943 4.120 -0.001 0.000 0.316 25 V C 0.278 176.372 176.094 -0.001 0.000 1.125 25 V CA -1.883 60.415 62.300 -0.004 0.000 1.026 25 V CB 1.762 33.580 31.823 -0.009 0.000 1.080 25 V HN 0.143 nan 8.190 nan 0.000 0.444 26 N N 1.493 120.193 118.700 0.000 0.000 2.482 26 N HA 0.114 4.853 4.740 -0.001 0.000 0.260 26 N C 0.789 176.301 175.510 0.004 0.000 1.236 26 N CA 0.135 53.186 53.050 0.003 0.000 0.938 26 N CB 1.312 39.801 38.487 0.003 0.000 1.128 26 N HN 0.965 nan 8.380 nan 0.000 0.448 27 Q N 1.299 121.103 119.800 0.007 0.000 2.135 27 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 27 Q C 1.532 177.537 176.000 0.008 0.000 0.981 27 Q CA 1.854 57.663 55.803 0.010 0.000 0.856 27 Q CB 0.020 28.767 28.738 0.014 0.000 0.902 27 Q HN 0.767 nan 8.270 nan 0.000 0.425 28 S N -0.057 115.647 115.700 0.006 0.000 2.407 28 S HA -0.238 4.232 4.470 -0.001 0.000 0.235 28 S C 1.976 176.578 174.600 0.003 0.000 1.036 28 S CA 1.222 59.425 58.200 0.005 0.000 1.013 28 S CB -0.558 62.644 63.200 0.004 0.000 0.820 28 S HN 0.504 nan 8.310 nan 0.000 0.476 29 A N 2.240 125.061 122.820 0.001 0.000 1.873 29 A HA 0.112 4.431 4.320 -0.001 0.000 0.215 29 A C 2.279 179.861 177.584 -0.003 0.000 1.186 29 A CA 1.400 53.435 52.037 -0.002 0.000 0.616 29 A CB -0.644 18.354 19.000 -0.005 0.000 0.823 29 A HN 0.523 nan 8.150 nan 0.000 0.442 30 I N 0.395 120.964 120.570 -0.002 0.000 2.226 30 I HA -0.168 4.002 4.170 -0.001 0.000 0.245 30 I C 2.530 178.651 176.117 0.006 0.000 1.100 30 I CA 1.649 62.949 61.300 -0.000 0.000 1.374 30 I CB -1.655 36.347 38.000 0.003 0.000 1.057 30 I HN 0.210 nan 8.210 nan 0.000 0.413 31 S N 0.179 115.884 115.700 0.009 0.000 2.356 31 S HA -0.152 4.317 4.470 -0.001 0.000 0.223 31 S C 1.287 175.892 174.600 0.008 0.000 1.032 31 S CA 0.811 59.017 58.200 0.010 0.000 1.005 31 S CB -0.260 62.946 63.200 0.010 0.000 0.867 31 S HN 0.471 nan 8.310 nan 0.000 0.449 35 R N 1.369 121.874 120.500 0.008 0.000 2.189 35 R HA 0.126 4.465 4.340 -0.001 0.000 0.223 35 R C 1.707 178.010 176.300 0.005 0.000 1.092 35 R CA 1.456 57.560 56.100 0.007 0.000 0.989 35 R CB -0.145 30.159 30.300 0.006 0.000 0.876 35 R HN 0.562 nan 8.270 nan 0.000 0.457 36 A N -0.139 122.683 122.820 0.004 0.000 2.430 36 A HA 0.324 4.644 4.320 -0.001 0.000 0.243 36 A C 1.177 178.762 177.584 0.003 0.000 1.254 36 A CA 0.367 52.406 52.037 0.003 0.000 0.914 36 A CB 0.339 19.340 19.000 0.002 0.000 0.998 36 A HN 0.332 nan 8.150 nan 0.000 0.515 37 G N 0.334 109.136 108.800 0.004 0.000 2.198 37 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 37 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 37 G C 0.262 175.164 174.900 0.003 0.000 1.025 37 G CA 0.475 45.577 45.100 0.004 0.000 0.769 37 G HN 0.690 nan 8.290 nan 0.000 0.507 38 R N -0.034 120.466 120.500 0.001 0.000 2.641 38 R HA 0.437 4.777 4.340 -0.001 0.000 0.269 38 R C 0.379 176.678 176.300 -0.003 0.000 1.074 38 R CA 0.164 56.263 56.100 -0.002 0.000 1.133 38 R CB 0.545 30.843 30.300 -0.004 0.000 1.029 38 R HN 0.163 nan 8.270 nan 0.000 0.488 39 S N 2.929 118.626 115.700 -0.005 0.000 2.642 39 S HA 0.260 4.730 4.470 -0.001 0.000 0.309 39 S C -0.230 174.363 174.600 -0.011 0.000 1.125 39 S CA -0.396 57.801 58.200 -0.006 0.000 1.055 39 S CB 0.019 63.216 63.200 -0.005 0.000 1.157 39 S HN 0.273 nan 8.310 nan 0.000 0.513 40 I N 2.897 123.459 120.570 -0.014 0.000 2.406 40 I HA 0.412 4.581 4.170 -0.001 0.000 0.290 40 I C 0.240 176.337 176.117 -0.033 0.000 0.999 40 I CA -0.808 60.476 61.300 -0.026 0.000 1.124 40 I CB 1.553 39.534 38.000 -0.031 0.000 1.289 40 I HN 0.526 nan 8.210 nan 0.000 0.441 41 E N 6.611 126.784 120.200 -0.045 0.000 2.158 41 E HA 0.515 4.865 4.350 -0.001 0.000 0.271 41 E C -1.369 175.175 176.600 -0.094 0.000 0.911 41 E CA -0.623 55.744 56.400 -0.055 0.000 0.767 41 E CB 1.553 31.227 29.700 -0.044 0.000 1.120 41 E HN 0.328 nan 8.360 nan 0.000 0.405 42 I N 3.767 124.261 120.570 -0.126 0.000 2.377 42 I HA 0.231 4.401 4.170 -0.001 0.000 0.293 42 I C -0.078 175.920 176.117 -0.197 0.000 0.987 42 I CA -0.604 60.572 61.300 -0.206 0.000 1.185 42 I CB 1.407 39.188 38.000 -0.366 0.000 1.341 42 I HN 0.539 nan 8.210 nan 0.000 0.455 43 T N 7.388 121.799 114.554 -0.239 0.000 2.749 43 T HA 0.455 4.805 4.350 -0.001 0.000 0.287 43 T C -0.030 174.386 174.700 -0.473 0.000 0.970 43 T CA -0.366 61.513 62.100 -0.367 0.000 0.980 43 T CB 1.126 69.737 68.868 -0.429 0.000 0.924 43 T HN 0.334 nan 8.240 nan 0.000 0.456 44 L N 4.753 125.729 121.223 -0.412 0.000 2.280 44 L HA 0.516 4.856 4.340 -0.001 0.000 0.287 44 L C -1.130 175.557 176.870 -0.306 0.000 1.023 44 L CA -0.836 53.843 54.840 -0.267 0.000 0.819 44 L CB 0.513 42.475 42.059 -0.162 0.000 1.212 44 L HN 0.626 nan 8.230 nan 0.000 0.420 45 Y N 2.441 122.736 120.300 -0.008 0.000 2.374 45 Y HA 0.186 4.736 4.550 -0.001 0.000 0.322 45 Y C 1.407 177.310 175.900 0.006 0.000 1.275 45 Y CA -0.535 57.563 58.100 -0.003 0.000 1.307 45 Y CB 0.842 39.300 38.460 -0.005 0.000 1.282 45 Y HN 0.521 nan 8.280 nan 0.000 0.509 46 E N 0.692 121.008 120.200 0.193 0.000 2.204 46 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 46 E C 1.034 177.688 176.600 0.089 0.000 0.990 46 E CA 1.467 57.930 56.400 0.106 0.000 0.821 46 E CB -0.192 29.558 29.700 0.084 0.000 0.750 46 E HN 0.763 nan 8.360 nan 0.000 0.477 47 D N -1.069 119.391 120.400 0.100 0.000 2.340 47 D HA 0.044 4.684 4.640 -0.001 0.000 0.220 47 D C 1.317 177.661 176.300 0.075 0.000 1.039 47 D CA 0.796 54.836 54.000 0.067 0.000 0.866 47 D CB 0.192 41.016 40.800 0.040 0.000 0.913 47 D HN 0.182 nan 8.370 nan 0.000 0.523 48 G N 0.161 109.022 108.800 0.102 0.000 2.213 48 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.236 48 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.236 48 G C 0.406 175.375 174.900 0.115 0.000 0.991 48 G CA -0.137 45.021 45.100 0.097 0.000 0.629 48 G HN 0.444 nan 8.290 nan 0.000 0.517 49 R N 0.133 120.719 120.500 0.144 0.000 2.694 49 R HA 0.489 4.828 4.340 -0.001 0.000 0.268 49 R C 0.526 176.964 176.300 0.229 0.000 1.061 49 R CA 0.589 56.786 56.100 0.162 0.000 1.133 49 R CB 1.035 31.415 30.300 0.133 0.000 1.020 49 R HN 0.665 nan 8.270 nan 0.000 0.475 50 V N -1.504 118.501 119.914 0.151 0.000 2.823 50 V HA 0.585 4.705 4.120 -0.001 0.000 0.312 50 V C -0.565 175.582 176.094 0.087 0.000 1.072 50 V CA -0.978 61.356 62.300 0.058 0.000 0.937 50 V CB 1.816 33.598 31.823 -0.069 0.000 1.013 50 V HN 0.956 nan 8.190 nan 0.000 0.430 51 E N 2.950 123.175 120.200 0.042 0.000 2.336 51 E HA 0.881 5.231 4.350 -0.001 0.000 0.267 51 E C -0.927 175.635 176.600 -0.062 0.000 0.906 51 E CA -1.079 55.343 56.400 0.037 0.000 0.781 51 E CB 2.485 32.273 29.700 0.146 0.000 1.261 51 E HN 1.262 nan 8.360 nan 0.000 0.436 52 A N 2.654 125.441 122.820 -0.055 0.000 2.365 52 A HA 0.590 4.910 4.320 -0.001 0.000 0.318 52 A C -1.048 176.509 177.584 -0.045 0.000 1.091 52 A CA -0.868 51.123 52.037 -0.078 0.000 0.763 52 A CB 1.122 20.068 19.000 -0.089 0.000 1.248 52 A HN 0.688 nan 8.150 nan 0.000 0.442 53 N N 0.956 119.628 118.700 -0.047 0.000 2.242 53 N HA 0.285 5.025 4.740 -0.001 0.000 0.292 53 N C -1.409 174.083 175.510 -0.030 0.000 1.125 53 N CA -0.503 52.529 53.050 -0.030 0.000 0.783 53 N CB 2.586 41.060 38.487 -0.022 0.000 1.558 53 N HN 0.833 nan 8.380 nan 0.000 0.472 54 E N 1.906 122.093 120.200 -0.021 0.000 2.197 54 E HA 0.335 4.685 4.350 -0.001 0.000 0.281 54 E C -0.674 175.918 176.600 -0.013 0.000 0.995 54 E CA -0.522 55.868 56.400 -0.017 0.000 0.808 54 E CB 0.844 30.536 29.700 -0.014 0.000 1.093 54 E HN 0.431 nan 8.360 nan 0.000 0.394 55 I N 5.595 126.157 120.570 -0.012 0.000 2.291 55 I HA 0.241 4.411 4.170 -0.001 0.000 0.292 55 I C 0.143 176.256 176.117 -0.007 0.000 1.064 55 I CA -0.303 60.991 61.300 -0.009 0.000 1.269 55 I CB 0.573 38.568 38.000 -0.009 0.000 1.418 55 I HN 0.306 nan 8.210 nan 0.000 0.485 56 R N 7.468 127.965 120.500 -0.006 0.000 2.246 56 R HA 0.399 4.738 4.340 -0.001 0.000 0.332 56 R C -2.282 174.016 176.300 -0.003 0.000 0.974 56 R CA -1.728 54.370 56.100 -0.004 0.000 0.837 56 R CB 0.701 30.998 30.300 -0.004 0.000 1.145 56 R HN 0.383 nan 8.270 nan 0.000 0.467 57 P HA 0.103 nan 4.420 nan 0.000 0.266 57 P C -0.420 176.879 177.300 -0.002 0.000 1.195 57 P CA 0.036 63.135 63.100 -0.002 0.000 0.768 57 P CB 0.854 32.553 31.700 -0.002 0.000 0.838 58 I N 3.735 124.304 120.570 -0.001 0.000 2.418 58 I HA 0.244 4.413 4.170 -0.001 0.000 0.287 58 I C -0.938 175.178 176.117 -0.001 0.000 1.008 58 I CA -2.065 59.234 61.300 -0.001 0.000 1.104 58 I CB 0.586 38.585 38.000 -0.001 0.000 1.264 58 I HN 0.421 nan 8.210 nan 0.000 0.438 59 P HA 0.000 nan 4.420 nan 0.000 0.216 59 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 59 P CB 0.000 31.700 31.700 -0.001 0.000 0.726