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 3o6q_1_D DATA FIRST_RESID 9 DATA SEQUENCE CEPRAAKPFK ILKKRSTTSV ASYQVSPHTA RIFKENERLI DEYK 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 9 C HA 0.000 nan 4.460 nan 0.000 0.325 9 C C 0.000 174.990 174.990 -0.000 0.000 1.270 9 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 9 C CB 0.000 27.740 27.740 -0.001 0.000 2.134 10 E N 2.461 122.661 120.200 0.000 0.000 3.191 10 E HA 0.181 4.530 4.350 -0.001 0.000 0.303 10 E C -2.556 174.044 176.600 0.001 0.000 1.197 10 E CA -0.567 55.833 56.400 0.001 0.000 0.901 10 E CB 1.107 30.807 29.700 0.001 0.000 1.446 10 E HN 0.389 nan 8.360 nan 0.000 0.385 11 P HA 0.187 nan 4.420 nan 0.000 0.266 11 P C -0.723 176.578 177.300 0.002 0.000 1.215 11 P CA -0.164 62.937 63.100 0.001 0.000 0.763 11 P CB 0.525 32.226 31.700 0.000 0.000 0.806 12 R N 1.705 122.206 120.500 0.001 0.000 2.750 12 R HA 0.830 5.169 4.340 -0.001 0.000 0.281 12 R C -0.593 175.708 176.300 0.002 0.000 0.972 12 R CA -0.919 55.182 56.100 0.003 0.000 0.912 12 R CB 2.706 33.008 30.300 0.003 0.000 1.187 12 R HN 0.576 nan 8.270 nan 0.000 0.464 13 A N 0.811 123.632 122.820 0.003 0.000 2.454 13 A HA 0.788 5.108 4.320 -0.001 0.000 0.302 13 A C -0.733 176.853 177.584 0.002 0.000 1.079 13 A CA -0.620 51.417 52.037 0.000 0.000 0.731 13 A CB 1.701 20.701 19.000 -0.001 0.000 1.299 13 A HN 0.741 nan 8.150 nan 0.000 0.413 14 A N 1.417 124.236 122.820 -0.001 0.000 2.425 14 A HA 0.568 4.887 4.320 -0.001 0.000 0.249 14 A C 0.104 177.686 177.584 -0.003 0.000 1.084 14 A CA -0.030 52.007 52.037 -0.000 0.000 0.781 14 A CB -0.067 18.930 19.000 -0.005 0.000 1.019 14 A HN 0.733 nan 8.150 nan 0.000 0.490 15 K N 2.529 122.932 120.400 0.004 0.000 2.443 15 K HA 0.489 4.808 4.320 -0.001 0.000 0.252 15 K C -2.452 174.147 176.600 -0.000 0.000 0.933 15 K CA -1.606 54.684 56.287 0.004 0.000 0.792 15 K CB 1.314 33.831 32.500 0.027 0.000 1.185 15 K HN 0.310 nan 8.250 nan 0.000 0.425 16 P HA 0.014 nan 4.420 nan 0.000 0.216 16 P C -0.656 176.599 177.300 -0.076 0.000 1.153 16 P CA 0.975 63.947 63.100 -0.212 0.000 0.848 16 P CB 0.229 31.696 31.700 -0.388 0.000 0.787 17 F N -2.304 117.646 119.950 0.000 0.000 2.626 17 F HA 0.465 4.991 4.527 -0.001 0.000 0.311 17 F C 0.019 175.819 175.800 0.000 0.000 1.088 17 F CA -1.451 56.549 58.000 0.000 0.000 0.949 17 F CB 2.332 41.332 39.000 0.000 0.000 1.322 17 F HN -0.520 nan 8.300 nan 0.000 0.461 18 K N 2.558 123.067 120.400 0.182 0.000 2.345 18 K HA 0.725 5.045 4.320 -0.001 0.000 0.255 18 K C -1.684 174.935 176.600 0.031 0.000 0.934 18 K CA -0.219 56.116 56.287 0.081 0.000 0.801 18 K CB 1.557 34.088 32.500 0.052 0.000 1.137 18 K HN 0.547 nan 8.250 nan 0.000 0.424 19 I N 3.774 124.362 120.570 0.030 0.000 2.828 19 I HA 0.407 4.577 4.170 -0.001 0.000 0.302 19 I C -1.398 174.723 176.117 0.007 0.000 1.101 19 I CA -1.405 59.901 61.300 0.009 0.000 1.031 19 I CB 1.991 40.002 38.000 0.018 0.000 1.231 19 I HN 0.414 nan 8.210 nan 0.000 0.427 20 L N 5.434 126.656 121.223 -0.001 0.000 2.349 20 L HA 0.476 4.816 4.340 -0.001 0.000 0.278 20 L C -0.736 176.134 176.870 -0.000 0.000 0.996 20 L CA -0.303 54.536 54.840 -0.000 0.000 0.825 20 L CB 1.053 43.110 42.059 -0.004 0.000 1.243 20 L HN 0.385 nan 8.230 nan 0.000 0.412 21 K N 4.482 124.884 120.400 0.003 0.000 2.207 21 K HA 0.637 4.957 4.320 -0.001 0.000 0.255 21 K C -1.040 175.562 176.600 0.003 0.000 0.941 21 K CA -0.781 55.508 56.287 0.003 0.000 0.825 21 K CB 2.518 35.022 32.500 0.006 0.000 1.119 21 K HN 0.618 nan 8.250 nan 0.000 0.430 22 K N 0.430 120.831 120.400 0.002 0.000 2.508 22 K HA 0.470 4.789 4.320 -0.001 0.000 0.260 22 K C -0.785 175.817 176.600 0.003 0.000 0.949 22 K CA -1.185 55.104 56.287 0.002 0.000 0.834 22 K CB 1.883 34.384 32.500 0.001 0.000 1.365 22 K HN 0.219 nan 8.250 nan 0.000 0.437 23 R N 1.190 121.692 120.500 0.004 0.000 2.205 23 R HA 0.226 4.565 4.340 -0.001 0.000 0.342 23 R C -0.248 176.055 176.300 0.005 0.000 1.058 23 R CA 0.383 56.486 56.100 0.005 0.000 0.904 23 R CB 0.331 30.635 30.300 0.007 0.000 1.089 23 R HN 0.932 nan 8.270 nan 0.000 0.471 24 S N 0.881 116.583 115.700 0.004 0.000 3.608 24 S HA -0.043 4.427 4.470 -0.001 0.000 0.234 24 S C 1.400 176.003 174.600 0.003 0.000 1.077 24 S CA 0.340 58.542 58.200 0.003 0.000 0.827 24 S CB -0.385 62.816 63.200 0.002 0.000 0.964 24 S HN 0.563 nan 8.310 nan 0.000 0.547 25 T N 1.769 116.324 114.554 0.003 0.000 2.996 25 T HA 0.064 4.413 4.350 -0.001 0.000 0.271 25 T C 0.979 175.681 174.700 0.004 0.000 1.126 25 T CA 1.418 63.520 62.100 0.003 0.000 1.103 25 T CB -1.180 67.690 68.868 0.002 0.000 0.870 25 T HN 0.841 nan 8.240 nan 0.000 0.528 26 T N -0.413 114.144 114.554 0.005 0.000 2.916 26 T HA 0.671 5.020 4.350 -0.001 0.000 0.292 26 T C -0.658 174.047 174.700 0.008 0.000 1.055 26 T CA -0.417 61.687 62.100 0.006 0.000 1.009 26 T CB 2.354 71.226 68.868 0.007 0.000 1.118 26 T HN 0.440 nan 8.240 nan 0.000 0.497 27 S N 0.225 115.930 115.700 0.009 0.000 2.588 27 S HA 0.820 5.290 4.470 -0.001 0.000 0.275 27 S C -1.031 173.577 174.600 0.012 0.000 1.130 27 S CA -0.797 57.409 58.200 0.011 0.000 0.855 27 S CB 1.405 64.612 63.200 0.010 0.000 1.116 27 S HN 1.176 nan 8.310 nan 0.000 0.472 28 V N 0.141 120.065 119.914 0.016 0.000 2.876 28 V HA 0.893 5.012 4.120 -0.001 0.000 0.312 28 V C 0.621 176.729 176.094 0.022 0.000 1.085 28 V CA -0.955 61.356 62.300 0.019 0.000 0.945 28 V CB 1.072 32.909 31.823 0.024 0.000 1.017 28 V HN 1.401 nan 8.190 nan 0.000 0.428 29 A N 2.801 125.632 122.820 0.018 0.000 2.561 29 A HA 0.476 4.796 4.320 -0.001 0.000 0.234 29 A C 0.828 178.432 177.584 0.032 0.000 1.055 29 A CA 0.615 52.663 52.037 0.018 0.000 0.756 29 A CB -0.221 18.784 19.000 0.007 0.000 0.986 29 A HN 1.405 nan 8.150 nan 0.000 0.505 30 S N 1.579 117.302 115.700 0.039 0.000 2.681 30 S HA 0.478 4.947 4.470 -0.001 0.000 0.270 30 S C -0.102 174.556 174.600 0.097 0.000 1.209 30 S CA -0.533 57.712 58.200 0.074 0.000 0.988 30 S CB 0.255 63.498 63.200 0.072 0.000 1.006 30 S HN 0.793 nan 8.310 nan 0.000 0.558 31 Y N 1.282 121.591 120.300 0.015 0.000 2.702 31 Y HA 0.241 4.791 4.550 -0.000 0.000 0.336 31 Y C 0.348 176.261 175.900 0.021 0.000 1.235 31 Y CA 0.716 58.828 58.100 0.019 0.000 1.492 31 Y CB 0.286 38.760 38.460 0.023 0.000 1.308 31 Y HN 0.780 nan 8.280 nan 0.000 0.589 32 Q N 4.381 123.705 119.800 -0.792 0.000 2.353 32 Q HA 0.470 4.809 4.340 -0.001 0.000 0.275 32 Q C -1.677 173.739 176.000 -0.974 0.000 1.029 32 Q CA -0.997 54.364 55.803 -0.738 0.000 0.848 32 Q CB 1.967 30.536 28.738 -0.282 0.000 1.390 32 Q HN 0.629 nan 8.270 nan 0.000 0.401 33 V N 2.223 121.762 119.914 -0.624 0.000 2.740 33 V HA 0.165 4.284 4.120 -0.001 0.000 0.303 33 V C 0.636 176.637 176.094 -0.155 0.000 1.054 33 V CA -0.136 62.011 62.300 -0.254 0.000 1.106 33 V CB 0.859 32.699 31.823 0.028 0.000 0.957 33 V HN 0.832 nan 8.190 nan 0.000 0.486 34 S N 3.919 119.564 115.700 -0.092 0.000 2.592 34 S HA 0.304 4.774 4.470 -0.001 0.000 0.271 34 S C -1.622 172.965 174.600 -0.022 0.000 1.326 34 S CA -0.983 57.186 58.200 -0.052 0.000 1.024 34 S CB 1.143 64.329 63.200 -0.023 0.000 0.921 34 S HN 0.567 nan 8.310 nan 0.000 0.527 35 P HA -0.169 nan 4.420 nan 0.000 0.216 35 P C 1.449 178.744 177.300 -0.007 0.000 1.150 35 P CA 1.300 64.397 63.100 -0.005 0.000 0.837 35 P CB -0.206 31.495 31.700 0.002 0.000 0.786 36 H N -0.210 118.818 119.070 -0.070 0.000 2.290 36 H HA -0.121 4.434 4.556 -0.001 0.000 0.298 36 H C 1.772 177.023 175.328 -0.128 0.000 1.087 36 H CA 2.568 58.568 56.048 -0.081 0.000 1.291 36 H CB -0.540 29.178 29.762 -0.073 0.000 1.369 36 H HN 0.130 nan 8.280 nan 0.000 0.492 37 T N -1.379 113.156 114.554 -0.031 0.000 3.023 37 T HA 0.141 4.491 4.350 -0.001 0.000 0.266 37 T C 2.178 176.647 174.700 -0.385 0.000 1.093 37 T CA 0.974 62.916 62.100 -0.263 0.000 1.129 37 T CB -0.408 68.294 68.868 -0.276 0.000 0.899 37 T HN 0.383 nan 8.240 nan 0.000 0.491 38 A N 1.820 124.549 122.820 -0.152 0.000 1.933 38 A HA 0.018 4.338 4.320 -0.001 0.000 0.218 38 A C 2.522 180.092 177.584 -0.024 0.000 1.175 38 A CA 1.599 53.622 52.037 -0.022 0.000 0.628 38 A CB -0.811 18.203 19.000 0.022 0.000 0.814 38 A HN 0.574 nan 8.150 nan 0.000 0.444 39 R N -0.323 120.122 120.500 -0.092 0.000 2.073 39 R HA -0.097 4.242 4.340 -0.001 0.000 0.234 39 R C 1.940 178.185 176.300 -0.093 0.000 1.134 39 R CA 1.830 57.874 56.100 -0.093 0.000 0.952 39 R CB -0.395 29.814 30.300 -0.152 0.000 0.850 39 R HN 0.551 nan 8.270 nan 0.000 0.433 40 I N 0.203 120.663 120.570 -0.183 0.000 2.179 40 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 40 I C 1.866 177.995 176.117 0.020 0.000 1.088 40 I CA 1.050 62.266 61.300 -0.141 0.000 1.357 40 I CB -0.288 37.569 38.000 -0.237 0.000 1.051 40 I HN 0.120 nan 8.210 nan 0.000 0.409 41 F N 1.423 121.369 119.950 -0.006 0.000 2.095 41 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 41 F C 2.474 178.277 175.800 0.005 0.000 1.104 41 F CA 1.354 59.359 58.000 0.009 0.000 1.232 41 F CB -1.037 37.975 39.000 0.020 0.000 0.987 41 F HN -0.058 nan 8.300 nan 0.000 0.475 42 K N -0.167 120.350 120.400 0.194 0.000 2.026 42 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 42 K C 2.002 178.645 176.600 0.072 0.000 1.048 42 K CA 1.510 57.859 56.287 0.104 0.000 0.929 42 K CB -0.166 32.372 32.500 0.064 0.000 0.713 42 K HN -0.015 nan 8.250 nan 0.000 0.439 43 E N 0.634 120.867 120.200 0.054 0.000 2.072 43 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 43 E C 1.504 178.141 176.600 0.062 0.000 0.985 43 E CA 1.178 57.601 56.400 0.039 0.000 0.801 43 E CB -0.341 29.367 29.700 0.013 0.000 0.750 43 E HN 0.306 nan 8.360 nan 0.000 0.452 44 N N 0.330 119.083 118.700 0.088 0.000 2.018 44 N HA -0.212 4.528 4.740 -0.001 0.000 0.196 44 N C 1.789 177.352 175.510 0.088 0.000 1.043 44 N CA 1.302 54.413 53.050 0.101 0.000 0.856 44 N CB -0.124 38.447 38.487 0.139 0.000 1.042 44 N HN 0.144 nan 8.380 nan 0.000 0.423 45 E N 1.553 121.801 120.200 0.080 0.000 2.153 45 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 45 E C 1.719 178.347 176.600 0.046 0.000 0.988 45 E CA 1.040 57.473 56.400 0.054 0.000 0.811 45 E CB 0.096 29.818 29.700 0.037 0.000 0.746 45 E HN 0.328 nan 8.360 nan 0.000 0.466 46 R N -0.237 120.289 120.500 0.043 0.000 2.148 46 R HA 0.031 4.371 4.340 -0.001 0.000 0.223 46 R C 2.527 178.838 176.300 0.018 0.000 1.088 46 R CA 0.636 56.750 56.100 0.023 0.000 0.985 46 R CB -0.002 30.306 30.300 0.014 0.000 0.880 46 R HN 0.202 nan 8.270 nan 0.000 0.451 47 L N -0.155 121.098 121.223 0.050 0.000 2.127 47 L HA -0.067 4.272 4.340 -0.001 0.000 0.203 47 L C 1.932 178.907 176.870 0.173 0.000 1.080 47 L CA 0.390 55.276 54.840 0.076 0.000 0.768 47 L CB -0.142 42.004 42.059 0.145 0.000 0.924 47 L HN 0.102 nan 8.230 nan 0.000 0.444 48 I N 0.397 121.068 120.570 0.168 0.000 2.208 48 I HA -0.321 3.848 4.170 -0.001 0.000 0.245 48 I C 1.784 177.987 176.117 0.143 0.000 1.097 48 I CA 1.753 63.160 61.300 0.178 0.000 1.363 48 I CB -1.050 37.007 38.000 0.094 0.000 1.051 48 I HN 0.271 nan 8.210 nan 0.000 0.413 49 D N -0.022 120.422 120.400 0.074 0.000 2.348 49 D HA -0.123 4.517 4.640 -0.001 0.000 0.216 49 D C 1.991 178.295 176.300 0.007 0.000 0.970 49 D CA 0.537 54.559 54.000 0.038 0.000 0.889 49 D CB 0.097 40.909 40.800 0.019 0.000 0.912 49 D HN 0.411 nan 8.370 nan 0.000 0.524 50 E N -1.134 119.044 120.200 -0.037 0.000 2.400 50 E HA -0.036 4.314 4.350 -0.001 0.000 0.195 50 E C 0.983 177.426 176.600 -0.262 0.000 1.012 50 E CA 0.159 56.462 56.400 -0.162 0.000 0.875 50 E CB 0.241 29.794 29.700 -0.246 0.000 0.859 50 E HN 0.442 nan 8.360 nan 0.000 0.498 51 Y N 1.380 121.683 120.300 0.004 0.000 2.206 51 Y HA -0.033 4.517 4.550 0.000 0.000 0.292 51 Y C 1.659 177.561 175.900 0.003 0.000 1.123 51 Y CA 0.737 58.839 58.100 0.003 0.000 1.142 51 Y CB 0.056 38.519 38.460 0.004 0.000 1.006 51 Y HN -0.165 nan 8.280 nan 0.000 0.518 52 K N 0.000 120.487 120.400 0.145 0.000 0.000 52 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 52 K CA 0.000 56.333 56.287 0.076 0.000 0.000 52 K CB 0.000 32.537 32.500 0.062 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000