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 1yl3_1_7 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 K N 1.563 121.980 120.400 0.028 0.000 4.918 2 K HA -0.265 4.055 4.320 -0.000 0.000 0.303 2 K C 0.527 177.155 176.600 0.046 0.000 0.665 2 K CA 0.598 56.905 56.287 0.033 0.000 0.792 2 K CB -0.330 32.183 32.500 0.022 0.000 2.088 2 K HN 0.470 nan 8.250 nan 0.000 0.354 3 R N 0.768 121.314 120.500 0.077 0.000 2.155 3 R HA -0.067 4.273 4.340 -0.000 0.000 0.215 3 R C 1.722 178.070 176.300 0.079 0.000 1.123 3 R CA 2.304 58.477 56.100 0.121 0.000 0.882 3 R CB -0.140 30.308 30.300 0.246 0.000 0.789 3 R HN 0.809 nan 8.270 nan 0.000 0.452 4 T N -4.749 109.863 114.554 0.096 0.000 3.492 4 T HA 0.029 4.379 4.350 -0.000 0.000 0.274 4 T C 1.193 175.856 174.700 -0.062 0.000 0.885 4 T CA -0.193 61.875 62.100 -0.053 0.000 0.776 4 T CB -0.581 68.165 68.868 -0.204 0.000 1.197 4 T HN 0.102 nan 8.240 nan 0.000 0.832 5 Y N 2.795 123.092 120.300 -0.005 0.000 2.509 5 Y HA 0.199 4.749 4.550 -0.000 0.000 0.293 5 Y C 0.882 176.777 175.900 -0.009 0.000 1.133 5 Y CA -0.201 57.894 58.100 -0.008 0.000 1.283 5 Y CB -0.895 37.559 38.460 -0.010 0.000 1.001 5 Y HN 0.251 nan 8.280 nan 0.000 0.555 6 Q N 2.893 122.782 119.800 0.147 0.000 2.804 6 Q HA -0.057 4.283 4.340 -0.000 0.000 0.334 6 Q C -2.502 173.533 176.000 0.059 0.000 1.105 6 Q CA -0.430 55.421 55.803 0.081 0.000 1.128 6 Q CB -0.971 27.797 28.738 0.051 0.000 0.972 6 Q HN 0.248 nan 8.270 nan 0.000 0.403 7 P HA 0.075 nan 4.420 nan 0.000 0.287 7 P C -0.833 176.479 177.300 0.019 0.000 1.307 7 P CA -0.232 62.888 63.100 0.033 0.000 0.777 7 P CB 0.812 32.531 31.700 0.032 0.000 0.883 8 N N 4.485 123.194 118.700 0.014 0.000 2.699 8 N HA 0.064 4.804 4.740 -0.000 0.000 0.232 8 N C 0.959 176.473 175.510 0.006 0.000 1.027 8 N CA -0.550 52.506 53.050 0.010 0.000 0.920 8 N CB 0.485 38.977 38.487 0.010 0.000 1.148 8 N HN 0.315 nan 8.380 nan 0.000 0.509 9 N N 2.674 121.377 118.700 0.005 0.000 2.122 9 N HA -0.288 4.452 4.740 -0.000 0.000 0.190 9 N C 1.593 177.105 175.510 0.002 0.000 0.966 9 N CA 1.701 54.752 53.050 0.001 0.000 0.891 9 N CB -0.186 38.302 38.487 0.002 0.000 1.065 9 N HN 0.540 nan 8.380 nan 0.000 0.704 10 R N 0.868 121.370 120.500 0.004 0.000 2.271 10 R HA -0.285 4.055 4.340 -0.000 0.000 0.235 10 R C 2.286 178.589 176.300 0.005 0.000 1.112 10 R CA 2.503 58.606 56.100 0.005 0.000 0.886 10 R CB -0.598 29.705 30.300 0.006 0.000 0.934 10 R HN 0.354 nan 8.270 nan 0.000 0.420 11 K N 0.290 120.693 120.400 0.006 0.000 1.965 11 K HA -0.249 4.071 4.320 -0.000 0.000 0.220 11 K C 2.167 178.775 176.600 0.014 0.000 1.046 11 K CA 2.042 58.334 56.287 0.009 0.000 0.974 11 K CB -0.334 32.172 32.500 0.010 0.000 0.738 11 K HN 0.110 nan 8.250 nan 0.000 0.444 12 R N 0.281 120.787 120.500 0.011 0.000 2.191 12 R HA -0.312 4.028 4.340 -0.000 0.000 0.248 12 R C 2.044 178.350 176.300 0.010 0.000 1.127 12 R CA 2.381 58.487 56.100 0.010 0.000 0.943 12 R CB -0.914 29.378 30.300 -0.012 0.000 0.891 12 R HN 0.390 nan 8.270 nan 0.000 0.439 13 A N 0.728 123.543 122.820 -0.008 0.000 1.849 13 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 13 A C 2.036 179.619 177.584 -0.001 0.000 1.202 13 A CA 2.171 54.195 52.037 -0.021 0.000 0.629 13 A CB -0.719 18.271 19.000 -0.018 0.000 0.834 13 A HN 0.536 nan 8.150 nan 0.000 0.447 14 K N -0.890 119.514 120.400 0.007 0.000 1.975 14 K HA -0.205 4.115 4.320 -0.000 0.000 0.225 14 K C 2.199 178.809 176.600 0.015 0.000 1.050 14 K CA 2.401 58.694 56.287 0.010 0.000 0.992 14 K CB -1.115 31.389 32.500 0.008 0.000 0.738 14 K HN 0.703 nan 8.250 nan 0.000 0.446 15 T N -0.618 113.949 114.554 0.022 0.000 2.714 15 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 15 T C 1.099 175.798 174.700 -0.003 0.000 1.036 15 T CA 1.582 63.688 62.100 0.010 0.000 1.148 15 T CB -0.429 68.458 68.868 0.031 0.000 0.856 15 T HN 0.273 nan 8.240 nan 0.000 0.462 16 H N 0.213 119.256 119.070 -0.045 0.000 3.065 16 H HA 0.659 5.215 4.556 -0.000 0.000 0.279 16 H C 0.546 175.826 175.328 -0.079 0.000 1.594 16 H CA 0.299 56.312 56.048 -0.057 0.000 1.547 16 H CB 1.474 31.195 29.762 -0.069 0.000 1.771 16 H HN 0.603 nan 8.280 nan 0.000 0.871 17 G N -0.873 107.971 108.800 0.074 0.000 2.764 17 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.678 17 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.678 17 G C -0.009 174.870 174.900 -0.034 0.000 1.341 17 G CA -0.359 44.683 45.100 -0.097 0.000 0.836 17 G HN 0.503 nan 8.290 nan 0.000 0.632 18 F N 1.101 121.079 119.950 0.047 0.000 2.304 18 F HA -0.378 4.149 4.527 0.000 0.000 0.297 18 F C 3.154 178.968 175.800 0.023 0.000 1.211 18 F CA 2.437 60.456 58.000 0.032 0.000 1.301 18 F CB -0.456 38.558 39.000 0.023 0.000 0.896 18 F HN 0.670 nan 8.300 nan 0.000 0.568 19 R N 0.507 121.184 120.500 0.295 0.000 2.273 19 R HA -0.350 3.990 4.340 -0.000 0.000 0.229 19 R C 2.237 178.592 176.300 0.093 0.000 1.104 19 R CA 1.810 57.999 56.100 0.148 0.000 0.870 19 R CB -1.619 28.753 30.300 0.119 0.000 0.894 19 R HN 0.501 nan 8.270 nan 0.000 0.421 20 A N 1.328 124.185 122.820 0.061 0.000 1.883 20 A HA -0.342 3.978 4.320 -0.000 0.000 0.222 20 A C 2.222 179.818 177.584 0.020 0.000 1.339 20 A CA 2.585 54.633 52.037 0.018 0.000 0.692 20 A CB -0.939 18.053 19.000 -0.013 0.000 0.845 20 A HN 0.454 nan 8.150 nan 0.000 0.467 21 R N -1.534 118.991 120.500 0.042 0.000 2.113 21 R HA -0.209 4.131 4.340 -0.000 0.000 0.244 21 R C 2.428 178.756 176.300 0.046 0.000 1.142 21 R CA 1.876 58.004 56.100 0.046 0.000 0.953 21 R CB -0.509 29.846 30.300 0.091 0.000 0.860 21 R HN 0.586 nan 8.270 nan 0.000 0.438 22 M N 0.907 120.546 119.600 0.065 0.000 2.065 22 M HA -0.206 4.274 4.480 -0.000 0.000 0.259 22 M C 2.078 178.393 176.300 0.026 0.000 1.069 22 M CA 1.765 57.093 55.300 0.046 0.000 1.110 22 M CB -0.692 31.938 32.600 0.049 0.000 1.328 22 M HN 0.123 nan 8.290 nan 0.000 0.405 23 K N -0.657 119.758 120.400 0.024 0.000 2.159 23 K HA -0.219 4.101 4.320 -0.000 0.000 0.217 23 K C 1.321 177.923 176.600 0.003 0.000 1.048 23 K CA 1.977 58.270 56.287 0.011 0.000 0.941 23 K CB -0.648 31.854 32.500 0.004 0.000 0.738 23 K HN 0.382 nan 8.250 nan 0.000 0.469 24 T N -0.825 113.728 114.554 -0.000 0.000 2.949 24 T HA 0.176 4.526 4.350 -0.000 0.000 0.287 24 T C 0.790 175.489 174.700 -0.001 0.000 1.034 24 T CA -1.049 61.048 62.100 -0.005 0.000 1.018 24 T CB 1.257 70.117 68.868 -0.014 0.000 1.135 24 T HN -0.041 nan 8.240 nan 0.000 0.532 25 K N 1.414 121.812 120.400 -0.003 0.000 1.970 25 K HA -0.109 4.211 4.320 -0.000 0.000 0.225 25 K C 2.471 179.070 176.600 -0.001 0.000 1.045 25 K CA 2.001 58.287 56.287 -0.002 0.000 1.002 25 K CB -1.566 30.932 32.500 -0.004 0.000 0.743 25 K HN 0.783 nan 8.250 nan 0.000 0.445 26 S N 1.138 116.836 115.700 -0.005 0.000 2.422 26 S HA -0.276 4.194 4.470 -0.000 0.000 0.248 26 S C 2.237 176.837 174.600 0.000 0.000 1.069 26 S CA 2.053 60.251 58.200 -0.004 0.000 1.214 26 S CB -1.842 61.352 63.200 -0.010 0.000 1.122 26 S HN 0.529 nan 8.310 nan 0.000 0.432 27 G N 2.829 111.628 108.800 -0.002 0.000 2.875 27 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.220 27 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.220 27 G C 1.436 176.348 174.900 0.019 0.000 1.293 27 G CA 1.552 46.656 45.100 0.007 0.000 0.789 27 G HN 0.653 nan 8.290 nan 0.000 0.677 28 R N 0.064 120.576 120.500 0.020 0.000 2.191 28 R HA -0.218 4.122 4.340 -0.000 0.000 0.248 28 R C 2.473 178.784 176.300 0.017 0.000 1.127 28 R CA 1.696 57.810 56.100 0.023 0.000 0.943 28 R CB -0.867 29.443 30.300 0.016 0.000 0.891 28 R HN 0.418 nan 8.270 nan 0.000 0.439 29 N N 0.811 119.517 118.700 0.010 0.000 2.051 29 N HA -0.224 4.516 4.740 -0.000 0.000 0.199 29 N C 1.851 177.365 175.510 0.005 0.000 1.045 29 N CA 1.919 54.973 53.050 0.006 0.000 0.884 29 N CB -0.524 37.964 38.487 0.002 0.000 1.082 29 N HN 0.204 nan 8.380 nan 0.000 0.495 30 I N 1.738 122.311 120.570 0.005 0.000 2.502 30 I HA -0.223 3.947 4.170 -0.000 0.000 0.258 30 I C 2.215 178.334 176.117 0.003 0.000 1.172 30 I CA 0.749 62.050 61.300 0.001 0.000 1.430 30 I CB -0.827 37.175 38.000 0.003 0.000 1.086 30 I HN 0.158 nan 8.210 nan 0.000 0.440 31 L N 1.126 122.360 121.223 0.017 0.000 1.970 31 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 31 L C 2.990 179.869 176.870 0.016 0.000 1.071 31 L CA 1.757 56.614 54.840 0.029 0.000 0.751 31 L CB -1.072 41.016 42.059 0.049 0.000 0.889 31 L HN 0.209 nan 8.230 nan 0.000 0.432 32 A N -0.088 122.739 122.820 0.012 0.000 1.902 32 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 32 A C 2.353 179.934 177.584 -0.005 0.000 1.181 32 A CA 1.439 53.480 52.037 0.005 0.000 0.623 32 A CB -0.549 18.453 19.000 0.004 0.000 0.818 32 A HN 0.313 nan 8.150 nan 0.000 0.443 33 R N -0.847 119.648 120.500 -0.008 0.000 2.222 33 R HA -0.283 4.057 4.340 -0.000 0.000 0.235 33 R C 2.549 178.828 176.300 -0.036 0.000 1.112 33 R CA 2.357 58.446 56.100 -0.019 0.000 0.897 33 R CB -0.592 29.696 30.300 -0.020 0.000 0.882 33 R HN 0.673 nan 8.270 nan 0.000 0.429 34 R N 0.976 121.442 120.500 -0.057 0.000 2.113 34 R HA -0.207 4.133 4.340 -0.000 0.000 0.231 34 R C 2.175 178.431 176.300 -0.074 0.000 1.129 34 R CA 2.078 58.108 56.100 -0.117 0.000 0.915 34 R CB -0.337 29.877 30.300 -0.144 0.000 0.837 34 R HN 0.240 nan 8.270 nan 0.000 0.430 35 R N -0.109 120.374 120.500 -0.027 0.000 2.313 35 R HA -0.322 4.018 4.340 -0.000 0.000 0.218 35 R C 2.303 178.611 176.300 0.013 0.000 1.104 35 R CA 2.579 58.683 56.100 0.007 0.000 0.793 35 R CB -1.236 29.070 30.300 0.011 0.000 0.964 35 R HN 0.521 nan 8.270 nan 0.000 0.377 36 A N 0.901 123.725 122.820 0.006 0.000 1.841 36 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 36 A C 2.066 179.658 177.584 0.013 0.000 1.195 36 A CA 1.733 53.778 52.037 0.013 0.000 0.611 36 A CB -0.491 18.514 19.000 0.007 0.000 0.835 36 A HN 0.374 nan 8.150 nan 0.000 0.443 37 K N -1.403 118.993 120.400 -0.007 0.000 2.189 37 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 37 K C 1.299 177.903 176.600 0.007 0.000 1.046 37 K CA 1.327 57.607 56.287 -0.012 0.000 0.928 37 K CB -0.217 32.261 32.500 -0.037 0.000 0.720 37 K HN 0.583 nan 8.250 nan 0.000 0.458 38 G N -1.587 107.220 108.800 0.012 0.000 3.934 38 G HA2 0.163 4.123 3.960 -0.000 0.000 0.212 38 G HA3 0.163 4.123 3.960 -0.000 0.000 0.212 38 G C -0.191 174.987 174.900 0.463 0.000 1.126 38 G CA -0.104 45.108 45.100 0.186 0.000 0.877 38 G HN 0.103 nan 8.290 nan 0.000 0.556 39 R N -1.200 119.500 120.500 0.333 0.000 4.134 39 R HA -0.183 4.157 4.340 -0.000 0.000 0.176 39 R C 0.495 177.101 176.300 0.510 0.000 0.242 39 R CA 0.533 56.832 56.100 0.333 0.000 0.716 39 R CB -1.378 29.025 30.300 0.172 0.000 1.039 39 R HN 0.608 nan 8.270 nan 0.000 0.539 40 H N -1.122 117.961 119.070 0.022 0.000 1.452 40 H HA -0.151 4.405 4.556 -0.000 0.000 0.090 40 H C 0.294 175.644 175.328 0.036 0.000 1.233 40 H CA 1.411 57.475 56.048 0.026 0.000 1.901 40 H CB -1.080 28.697 29.762 0.025 0.000 2.257 40 H HN 0.655 nan 8.280 nan 0.000 0.961 41 Q N -0.855 119.067 119.800 0.203 0.000 3.098 41 Q HA 0.865 5.205 4.340 -0.000 0.000 0.207 41 Q C -0.578 175.517 176.000 0.158 0.000 1.156 41 Q CA -0.737 55.157 55.803 0.151 0.000 0.413 41 Q CB 1.782 30.593 28.738 0.122 0.000 5.398 41 Q HN 0.398 nan 8.270 nan 0.000 0.298 42 L N -0.488 120.830 121.223 0.158 0.000 2.671 42 L HA 0.276 4.616 4.340 -0.000 0.000 0.259 42 L C 0.729 177.600 176.870 0.002 0.000 1.021 42 L CA -0.548 54.368 54.840 0.127 0.000 0.871 42 L CB 1.827 44.040 42.059 0.258 0.000 1.472 42 L HN 0.860 nan 8.230 nan 0.000 0.410 43 T N -1.579 112.939 114.554 -0.061 0.000 1.997 43 T HA -0.290 4.060 4.350 -0.000 0.000 0.161 43 T C 1.504 176.039 174.700 -0.274 0.000 1.893 43 T CA 1.895 63.896 62.100 -0.165 0.000 1.126 43 T CB -0.853 67.927 68.868 -0.148 0.000 0.864 43 T HN 0.298 nan 8.240 nan 0.000 0.379 44 V N 2.791 122.415 119.914 -0.483 0.000 2.357 44 V HA -0.268 3.852 4.120 -0.000 0.000 0.257 44 V C 3.256 179.105 176.094 -0.409 0.000 1.082 44 V CA 3.040 65.009 62.300 -0.551 0.000 1.078 44 V CB -1.594 29.692 31.823 -0.896 0.000 0.663 44 V HN 1.037 nan 8.190 nan 0.000 0.455 45 S N 1.209 116.678 115.700 -0.385 0.000 2.372 45 S HA -0.243 4.227 4.470 -0.000 0.000 0.227 45 S C 0.925 175.510 174.600 -0.026 0.000 1.044 45 S CA 1.512 59.732 58.200 0.034 0.000 1.050 45 S CB -0.921 62.397 63.200 0.195 0.000 0.901 45 S HN 0.879 nan 8.310 nan 0.000 0.447 46 D N 0.000 120.358 120.400 -0.069 0.000 6.856 46 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 46 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 46 D CB 0.000 40.767 40.800 -0.056 0.000 0.688 46 D HN 0.000 nan 8.370 nan 0.000 0.683