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 3he5_1_A DATA FIRST_RESID 0 DATA SEQUENCE SNLVAQLENE VASLENENET LKKKNLHKKD LIAYLEKEIA NLRKKIE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.600 174.600 -0.000 0.000 1.055 0 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 0 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 1 N N 1.660 120.360 118.700 -0.000 0.000 2.289 1 N HA 0.046 4.787 4.740 0.001 0.000 0.184 1 N C 1.642 177.152 175.510 -0.000 0.000 1.016 1 N CA 1.270 54.319 53.050 -0.000 0.000 0.872 1 N CB -0.266 38.221 38.487 -0.000 0.000 0.973 1 N HN 0.450 nan 8.380 nan 0.000 0.433 2 L N 0.689 121.912 121.223 -0.000 0.000 2.044 2 L HA -0.105 4.236 4.340 0.001 0.000 0.205 2 L C 2.495 179.365 176.870 -0.000 0.000 1.075 2 L CA 0.717 55.557 54.840 -0.000 0.000 0.747 2 L CB -0.632 41.427 42.059 0.000 0.000 0.903 2 L HN 0.004 nan 8.230 nan 0.000 0.435 3 V N -2.397 117.517 119.914 -0.000 0.000 2.490 3 V HA -0.222 3.899 4.120 0.001 0.000 0.250 3 V C 2.587 178.681 176.094 -0.000 0.000 1.061 3 V CA 1.553 63.853 62.300 0.000 0.000 1.064 3 V CB -1.440 30.383 31.823 0.000 0.000 0.670 3 V HN 0.327 nan 8.190 nan 0.000 0.461 4 A N 0.539 123.359 122.820 -0.000 0.000 1.877 4 A HA -0.274 4.047 4.320 0.001 0.000 0.216 4 A C 2.298 179.881 177.584 -0.000 0.000 1.186 4 A CA 2.403 54.440 52.037 -0.000 0.000 0.620 4 A CB -0.719 18.280 19.000 -0.000 0.000 0.822 4 A HN 0.664 nan 8.150 nan 0.000 0.443 5 Q N 0.118 119.918 119.800 -0.000 0.000 2.079 5 Q HA -0.052 4.289 4.340 0.001 0.000 0.200 5 Q C 1.814 177.814 176.000 -0.000 0.000 0.974 5 Q CA 1.789 57.592 55.803 -0.000 0.000 0.840 5 Q CB -0.639 28.099 28.738 -0.000 0.000 0.898 5 Q HN 0.616 nan 8.270 nan 0.000 0.430 6 L N 0.288 121.511 121.223 0.000 0.000 2.042 6 L HA -0.203 4.138 4.340 0.001 0.000 0.210 6 L C 2.358 179.228 176.870 0.000 0.000 1.076 6 L CA 1.861 56.701 54.840 0.000 0.000 0.749 6 L CB -0.426 41.633 42.059 0.000 0.000 0.893 6 L HN 0.372 nan 8.230 nan 0.000 0.432 7 E N -0.469 119.731 120.200 0.000 0.000 2.208 7 E HA -0.150 4.201 4.350 0.001 0.000 0.193 7 E C 1.840 178.440 176.600 -0.000 0.000 0.988 7 E CA 0.554 56.954 56.400 0.000 0.000 0.828 7 E CB -0.017 29.683 29.700 -0.000 0.000 0.763 7 E HN 0.482 nan 8.360 nan 0.000 0.478 8 N N 1.341 120.041 118.700 -0.000 0.000 2.058 8 N HA -0.194 4.547 4.740 0.001 0.000 0.191 8 N C 1.712 177.222 175.510 -0.000 0.000 1.037 8 N CA 0.972 54.022 53.050 -0.000 0.000 0.848 8 N CB -0.345 38.142 38.487 -0.000 0.000 1.021 8 N HN 0.250 nan 8.380 nan 0.000 0.422 9 E N 0.829 121.029 120.200 -0.000 0.000 2.049 9 E HA -0.169 4.182 4.350 0.001 0.000 0.198 9 E C 1.826 178.426 176.600 0.000 0.000 1.007 9 E CA 1.452 57.852 56.400 0.000 0.000 0.809 9 E CB 0.035 29.736 29.700 0.000 0.000 0.749 9 E HN 0.016 nan 8.360 nan 0.000 0.450 10 V N 1.211 121.125 119.914 0.000 0.000 2.278 10 V HA -0.347 3.774 4.120 0.001 0.000 0.251 10 V C 2.452 178.546 176.094 0.000 0.000 1.062 10 V CA 2.161 64.461 62.300 0.000 0.000 1.038 10 V CB -0.925 30.898 31.823 0.000 0.000 0.646 10 V HN 0.481 nan 8.190 nan 0.000 0.447 11 A N -0.529 122.291 122.820 0.000 0.000 1.929 11 A HA -0.137 4.183 4.320 0.001 0.000 0.216 11 A C 2.439 180.023 177.584 -0.000 0.000 1.176 11 A CA 1.805 53.842 52.037 -0.000 0.000 0.628 11 A CB -0.551 18.448 19.000 -0.000 0.000 0.816 11 A HN 0.537 nan 8.150 nan 0.000 0.444 12 S N 0.282 115.982 115.700 -0.000 0.000 2.356 12 S HA -0.124 4.346 4.470 0.001 0.000 0.223 12 S C 1.798 176.398 174.600 0.000 0.000 1.032 12 S CA 1.548 59.748 58.200 -0.000 0.000 1.005 12 S CB -0.480 62.720 63.200 -0.000 0.000 0.867 12 S HN 0.497 nan 8.310 nan 0.000 0.449 13 L N 1.116 122.339 121.223 0.000 0.000 2.141 13 L HA -0.074 4.267 4.340 0.001 0.000 0.209 13 L C 2.599 179.469 176.870 0.001 0.000 1.094 13 L CA 1.118 55.959 54.840 0.001 0.000 0.763 13 L CB -0.452 41.608 42.059 0.001 0.000 0.908 13 L HN 0.324 nan 8.230 nan 0.000 0.437 14 E N -0.120 120.081 120.200 0.001 0.000 2.072 14 E HA -0.181 4.169 4.350 0.001 0.000 0.191 14 E C 1.885 178.486 176.600 0.001 0.000 0.985 14 E CA 1.042 57.443 56.400 0.001 0.000 0.801 14 E CB 0.017 29.718 29.700 0.001 0.000 0.750 14 E HN 0.483 nan 8.360 nan 0.000 0.452 15 N N 0.976 119.676 118.700 0.000 0.000 2.080 15 N HA -0.193 4.548 4.740 0.001 0.000 0.189 15 N C 1.720 177.230 175.510 0.000 0.000 1.036 15 N CA 0.990 54.039 53.050 -0.000 0.000 0.846 15 N CB -0.407 38.079 38.487 -0.001 0.000 1.015 15 N HN 0.239 nan 8.380 nan 0.000 0.423 16 E N 0.722 120.922 120.200 0.000 0.000 2.058 16 E HA -0.183 4.168 4.350 0.001 0.000 0.194 16 E C 1.201 177.803 176.600 0.002 0.000 0.997 16 E CA 1.192 57.593 56.400 0.001 0.000 0.801 16 E CB 0.046 29.746 29.700 0.001 0.000 0.746 16 E HN 0.242 nan 8.360 nan 0.000 0.450 17 N N 0.698 119.400 118.700 0.003 0.000 2.120 17 N HA -0.193 4.548 4.740 0.001 0.000 0.188 17 N C 1.629 177.141 175.510 0.005 0.000 1.024 17 N CA 1.314 54.366 53.050 0.004 0.000 0.852 17 N CB -0.360 38.129 38.487 0.004 0.000 1.003 17 N HN 0.374 nan 8.380 nan 0.000 0.424 18 E N 0.098 120.300 120.200 0.003 0.000 2.153 18 E HA -0.125 4.226 4.350 0.001 0.000 0.194 18 E C 0.959 177.562 176.600 0.004 0.000 0.988 18 E CA 1.288 57.690 56.400 0.004 0.000 0.811 18 E CB 0.072 29.773 29.700 0.002 0.000 0.746 18 E HN 0.272 nan 8.360 nan 0.000 0.466 19 T N 1.354 115.910 114.554 0.003 0.000 2.851 19 T HA -0.103 4.248 4.350 0.001 0.000 0.262 19 T C 1.731 176.435 174.700 0.007 0.000 1.043 19 T CA 0.818 62.919 62.100 0.002 0.000 1.140 19 T CB -0.211 68.656 68.868 -0.001 0.000 0.872 19 T HN 0.104 nan 8.240 nan 0.000 0.446 20 L N 1.699 122.927 121.223 0.008 0.000 2.131 20 L HA 0.087 4.428 4.340 0.001 0.000 0.210 20 L C 2.271 179.150 176.870 0.016 0.000 1.092 20 L CA 1.691 56.538 54.840 0.012 0.000 0.759 20 L CB -0.564 41.501 42.059 0.009 0.000 0.903 20 L HN 0.123 nan 8.230 nan 0.000 0.435 21 K N -0.668 119.740 120.400 0.014 0.000 2.148 21 K HA -0.175 4.145 4.320 0.001 0.000 0.204 21 K C 2.058 178.672 176.600 0.023 0.000 1.050 21 K CA 1.228 57.525 56.287 0.016 0.000 0.942 21 K CB 0.014 32.521 32.500 0.012 0.000 0.724 21 K HN 0.300 nan 8.250 nan 0.000 0.446 22 K N 0.605 121.018 120.400 0.021 0.000 2.062 22 K HA -0.063 4.258 4.320 0.001 0.000 0.205 22 K C 2.071 178.702 176.600 0.052 0.000 1.051 22 K CA 1.256 57.560 56.287 0.028 0.000 0.941 22 K CB 0.066 32.572 32.500 0.010 0.000 0.719 22 K HN 0.099 nan 8.250 nan 0.000 0.440 23 K N 0.673 121.100 120.400 0.045 0.000 2.103 23 K HA -0.121 4.200 4.320 0.001 0.000 0.207 23 K C 1.770 178.424 176.600 0.090 0.000 1.048 23 K CA 1.283 57.613 56.287 0.072 0.000 0.930 23 K CB -0.099 32.429 32.500 0.045 0.000 0.716 23 K HN 0.103 nan 8.250 nan 0.000 0.444 24 N N 1.124 119.856 118.700 0.055 0.000 2.106 24 N HA -0.092 4.649 4.740 0.001 0.000 0.188 24 N C 1.842 177.376 175.510 0.040 0.000 1.029 24 N CA 0.950 54.023 53.050 0.038 0.000 0.848 24 N CB -0.332 38.169 38.487 0.024 0.000 1.007 24 N HN 0.091 nan 8.380 nan 0.000 0.423 25 L N 0.054 121.308 121.223 0.051 0.000 2.127 25 L HA -0.206 4.135 4.340 0.001 0.000 0.211 25 L C 2.304 179.219 176.870 0.074 0.000 1.089 25 L CA 1.198 56.069 54.840 0.050 0.000 0.757 25 L CB -0.409 41.678 42.059 0.048 0.000 0.899 25 L HN 0.293 nan 8.230 nan 0.000 0.434 26 H N 0.405 119.475 119.070 -0.001 0.000 2.372 26 H HA -0.087 4.470 4.556 0.000 0.000 0.301 26 H C 2.143 177.470 175.328 -0.002 0.000 1.065 26 H CA 1.434 57.479 56.048 -0.005 0.000 1.364 26 H CB 0.176 29.931 29.762 -0.011 0.000 1.406 26 H HN 0.082 nan 8.280 nan 0.000 0.521 27 K N 0.296 120.618 120.400 -0.130 0.000 2.211 27 K HA -0.129 4.191 4.320 0.001 0.000 0.204 27 K C 2.066 178.598 176.600 -0.114 0.000 1.047 27 K CA 1.266 57.459 56.287 -0.157 0.000 0.935 27 K CB 0.065 32.535 32.500 -0.050 0.000 0.728 27 K HN 0.292 nan 8.250 nan 0.000 0.452 28 K N 0.577 120.938 120.400 -0.064 0.000 2.103 28 K HA -0.097 4.224 4.320 0.001 0.000 0.204 28 K C 1.474 178.053 176.600 -0.034 0.000 1.052 28 K CA 1.138 57.406 56.287 -0.032 0.000 0.945 28 K CB 0.153 32.650 32.500 -0.005 0.000 0.722 28 K HN 0.097 nan 8.250 nan 0.000 0.443 29 D N 0.936 121.303 120.400 -0.056 0.000 2.144 29 D HA -0.142 4.499 4.640 0.001 0.000 0.200 29 D C 1.836 178.107 176.300 -0.049 0.000 0.978 29 D CA 0.666 54.647 54.000 -0.033 0.000 0.833 29 D CB -0.107 40.694 40.800 0.000 0.000 0.961 29 D HN 0.035 nan 8.370 nan 0.000 0.470 30 L N 1.174 122.293 121.223 -0.174 0.000 2.012 30 L HA -0.146 4.195 4.340 0.001 0.000 0.210 30 L C 2.115 179.001 176.870 0.027 0.000 1.073 30 L CA 1.445 56.211 54.840 -0.123 0.000 0.748 30 L CB -0.639 41.278 42.059 -0.237 0.000 0.891 30 L HN -0.024 nan 8.230 nan 0.000 0.431 31 I N -0.271 120.295 120.570 -0.008 0.000 2.179 31 I HA -0.310 3.861 4.170 0.001 0.000 0.242 31 I C 2.620 178.757 176.117 0.032 0.000 1.088 31 I CA 1.274 62.582 61.300 0.014 0.000 1.357 31 I CB -0.735 37.262 38.000 -0.005 0.000 1.051 31 I HN 0.390 nan 8.210 nan 0.000 0.409 32 A N 0.052 122.893 122.820 0.036 0.000 1.940 32 A HA -0.294 4.027 4.320 0.001 0.000 0.219 32 A C 2.286 179.903 177.584 0.054 0.000 1.176 32 A CA 1.688 53.747 52.037 0.036 0.000 0.631 32 A CB -1.022 18.001 19.000 0.039 0.000 0.814 32 A HN 0.549 nan 8.150 nan 0.000 0.446 33 Y N 0.477 120.759 120.300 -0.030 0.000 2.163 33 Y HA -0.136 4.415 4.550 0.001 0.000 0.288 33 Y C 1.952 177.840 175.900 -0.020 0.000 1.136 33 Y CA 1.964 60.050 58.100 -0.023 0.000 1.147 33 Y CB -0.291 38.152 38.460 -0.028 0.000 0.987 33 Y HN 0.215 nan 8.280 nan 0.000 0.509 34 L N -0.065 121.185 121.223 0.046 0.000 2.141 34 L HA -0.181 4.160 4.340 0.001 0.000 0.209 34 L C 2.277 179.093 176.870 -0.090 0.000 1.094 34 L CA 1.557 56.375 54.840 -0.037 0.000 0.763 34 L CB -0.536 41.549 42.059 0.043 0.000 0.908 34 L HN 0.269 nan 8.230 nan 0.000 0.437 35 E N 0.207 120.371 120.200 -0.060 0.000 2.107 35 E HA -0.227 4.124 4.350 0.001 0.000 0.191 35 E C 2.117 178.665 176.600 -0.086 0.000 0.982 35 E CA 0.770 57.136 56.400 -0.057 0.000 0.809 35 E CB 0.033 29.716 29.700 -0.029 0.000 0.756 35 E HN 0.336 nan 8.360 nan 0.000 0.459 36 K N 0.907 121.232 120.400 -0.125 0.000 2.211 36 K HA -0.154 4.167 4.320 0.001 0.000 0.203 36 K C 1.768 178.257 176.600 -0.184 0.000 1.050 36 K CA 0.885 57.087 56.287 -0.142 0.000 0.945 36 K CB 0.259 32.669 32.500 -0.152 0.000 0.732 36 K HN -0.028 nan 8.250 nan 0.000 0.451 37 E N 0.956 121.000 120.200 -0.259 0.000 2.028 37 E HA -0.164 4.187 4.350 0.001 0.000 0.191 37 E C 2.093 178.620 176.600 -0.123 0.000 0.988 37 E CA 1.079 57.343 56.400 -0.228 0.000 0.799 37 E CB -0.236 29.307 29.700 -0.262 0.000 0.755 37 E HN 0.381 nan 8.360 nan 0.000 0.447 38 I N 1.321 121.834 120.570 -0.096 0.000 2.208 38 I HA -0.275 3.896 4.170 0.001 0.000 0.245 38 I C 2.451 178.537 176.117 -0.052 0.000 1.097 38 I CA 1.164 62.429 61.300 -0.059 0.000 1.363 38 I CB -0.292 37.681 38.000 -0.045 0.000 1.051 38 I HN 0.006 nan 8.210 nan 0.000 0.413 39 A N 0.522 123.307 122.820 -0.059 0.000 1.972 39 A HA -0.182 4.139 4.320 0.001 0.000 0.219 39 A C 1.984 179.541 177.584 -0.045 0.000 1.169 39 A CA 1.789 53.798 52.037 -0.047 0.000 0.635 39 A CB -0.457 18.515 19.000 -0.047 0.000 0.810 39 A HN 0.412 nan 8.150 nan 0.000 0.446 40 N N -0.655 118.011 118.700 -0.057 0.000 2.405 40 N HA 0.131 4.872 4.740 0.001 0.000 0.175 40 N C 1.500 176.985 175.510 -0.041 0.000 1.051 40 N CA 0.385 53.406 53.050 -0.049 0.000 0.899 40 N CB -0.111 38.339 38.487 -0.061 0.000 1.000 40 N HN 0.455 nan 8.380 nan 0.000 0.451 41 L N 0.602 121.799 121.223 -0.044 0.000 2.072 41 L HA -0.017 4.324 4.340 0.001 0.000 0.205 41 L C 2.260 179.114 176.870 -0.025 0.000 1.079 41 L CA 0.960 55.780 54.840 -0.033 0.000 0.752 41 L CB -0.044 41.995 42.059 -0.034 0.000 0.906 41 L HN 0.068 nan 8.230 nan 0.000 0.436 42 R N -0.058 120.426 120.500 -0.026 0.000 2.075 42 R HA -0.143 4.198 4.340 0.001 0.000 0.232 42 R C 2.193 178.482 176.300 -0.018 0.000 1.126 42 R CA 0.972 57.059 56.100 -0.021 0.000 0.963 42 R CB -0.201 30.086 30.300 -0.021 0.000 0.858 42 R HN 0.211 nan 8.270 nan 0.000 0.435 43 K N 0.782 121.170 120.400 -0.021 0.000 2.228 43 K HA -0.209 4.112 4.320 0.001 0.000 0.205 43 K C 1.843 178.434 176.600 -0.015 0.000 1.045 43 K CA 1.436 57.713 56.287 -0.018 0.000 0.931 43 K CB 0.029 32.517 32.500 -0.020 0.000 0.727 43 K HN 0.154 nan 8.250 nan 0.000 0.458 44 K N 0.173 120.563 120.400 -0.015 0.000 1.991 44 K HA -0.087 4.234 4.320 0.001 0.000 0.207 44 K C 1.957 178.551 176.600 -0.010 0.000 1.045 44 K CA 1.347 57.626 56.287 -0.013 0.000 0.937 44 K CB -0.064 32.428 32.500 -0.013 0.000 0.720 44 K HN 0.016 nan 8.250 nan 0.000 0.438 45 I N 0.952 121.515 120.570 -0.010 0.000 2.617 45 I HA -0.157 4.014 4.170 0.001 0.000 0.256 45 I C 0.863 176.975 176.117 -0.008 0.000 1.167 45 I CA 0.844 62.139 61.300 -0.009 0.000 1.469 45 I CB -0.092 37.903 38.000 -0.009 0.000 1.098 45 I HN 0.263 nan 8.210 nan 0.000 0.436 46 E N 0.000 120.194 120.200 -0.010 0.000 0.000 46 E HA 0.000 4.351 4.350 0.001 0.000 0.000 46 E CA 0.000 56.395 56.400 -0.009 0.000 0.000 46 E CB 0.000 29.695 29.700 -0.009 0.000 0.000 46 E HN 0.000 nan 8.360 nan 0.000 0.000