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_B DATA FIRST_RESID 9 DATA SEQUENCE CEPRAAKPFK ILKKRSTTSV ASYQVSPHTA RIFKENERLI DEY 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 0.000 174.988 174.990 -0.004 0.000 1.270 9 C CA 0.000 59.016 59.018 -0.004 0.000 1.963 9 C CB 0.000 27.738 27.740 -0.003 0.000 2.134 10 E N 3.423 123.620 120.200 -0.005 0.000 2.850 10 E HA 0.192 4.539 4.350 -0.004 0.000 0.368 10 E C -2.499 174.097 176.600 -0.007 0.000 1.116 10 E CA -0.577 55.819 56.400 -0.006 0.000 0.787 10 E CB 1.070 30.766 29.700 -0.007 0.000 1.561 10 E HN 0.548 nan 8.360 nan 0.000 0.381 11 P HA 0.248 nan 4.420 nan 0.000 0.271 11 P C -0.768 176.527 177.300 -0.009 0.000 1.226 11 P CA -0.283 62.813 63.100 -0.007 0.000 0.765 11 P CB 0.591 32.288 31.700 -0.004 0.000 0.835 12 R N 1.510 122.002 120.500 -0.013 0.000 2.807 12 R HA 0.774 5.111 4.340 -0.004 0.000 0.276 12 R C -0.500 175.786 176.300 -0.023 0.000 0.979 12 R CA -0.940 55.149 56.100 -0.018 0.000 0.928 12 R CB 2.636 32.925 30.300 -0.020 0.000 1.191 12 R HN 0.557 nan 8.270 nan 0.000 0.471 13 A N 0.538 123.338 122.820 -0.032 0.000 2.311 13 A HA 0.662 4.980 4.320 -0.004 0.000 0.334 13 A C 0.734 178.283 177.584 -0.059 0.000 1.139 13 A CA 0.071 52.083 52.037 -0.041 0.000 0.830 13 A CB 1.287 20.259 19.000 -0.047 0.000 1.234 13 A HN 0.770 nan 8.150 nan 0.000 0.483 14 A N 0.345 123.129 122.820 -0.060 0.000 1.898 14 A HA 0.171 4.489 4.320 -0.004 0.000 0.214 14 A C 1.129 178.648 177.584 -0.109 0.000 1.183 14 A CA 1.365 53.362 52.037 -0.066 0.000 0.622 14 A CB -0.009 18.964 19.000 -0.046 0.000 0.824 14 A HN 0.436 nan 8.150 nan 0.000 0.444 15 K N 0.447 120.747 120.400 -0.167 0.000 3.050 15 K HA 0.269 4.587 4.320 -0.004 0.000 0.185 15 K C -3.129 173.143 176.600 -0.545 0.000 1.147 15 K CA -1.710 54.398 56.287 -0.300 0.000 0.916 15 K CB 0.929 33.264 32.500 -0.274 0.000 1.119 15 K HN 0.255 nan 8.250 nan 0.000 0.605 16 P HA 0.232 nan 4.420 nan 0.000 0.272 16 P C -0.465 176.489 177.300 -0.576 0.000 1.223 16 P CA -0.124 62.753 63.100 -0.372 0.000 0.784 16 P CB 0.387 31.997 31.700 -0.149 0.000 0.923 17 F N 1.130 121.080 119.950 0.000 0.000 2.421 17 F HA 0.450 4.974 4.527 -0.004 0.000 0.337 17 F C 1.037 176.837 175.800 0.000 0.000 1.105 17 F CA -0.544 57.456 58.000 0.000 0.000 1.049 17 F CB 1.477 40.478 39.000 0.000 0.000 1.139 17 F HN 0.026 nan 8.300 nan 0.000 0.479 18 K N 3.832 124.316 120.400 0.140 0.000 2.318 18 K HA 0.745 5.063 4.320 -0.004 0.000 0.249 18 K C -1.234 175.409 176.600 0.071 0.000 0.942 18 K CA -0.895 55.438 56.287 0.076 0.000 0.808 18 K CB 3.060 35.581 32.500 0.035 0.000 1.189 18 K HN 0.722 nan 8.250 nan 0.000 0.428 19 I N 1.732 122.332 120.570 0.050 0.000 2.468 19 I HA 0.332 4.499 4.170 -0.004 0.000 0.285 19 I C -1.776 174.357 176.117 0.026 0.000 1.039 19 I CA -1.207 60.116 61.300 0.037 0.000 1.074 19 I CB 1.064 39.085 38.000 0.035 0.000 1.228 19 I HN 0.485 nan 8.210 nan 0.000 0.436 20 L N 8.301 129.536 121.223 0.021 0.000 2.265 20 L HA 0.511 4.848 4.340 -0.004 0.000 0.288 20 L C -0.514 176.364 176.870 0.014 0.000 1.058 20 L CA 0.170 55.020 54.840 0.016 0.000 0.809 20 L CB 0.607 42.674 42.059 0.014 0.000 1.179 20 L HN 0.549 nan 8.230 nan 0.000 0.429 21 K N 4.777 125.184 120.400 0.012 0.000 2.259 21 K HA 0.505 4.823 4.320 -0.004 0.000 0.252 21 K C -1.054 175.552 176.600 0.009 0.000 0.936 21 K CA -0.883 55.410 56.287 0.011 0.000 0.810 21 K CB 2.582 35.088 32.500 0.011 0.000 1.143 21 K HN 0.432 nan 8.250 nan 0.000 0.427 22 K N 1.617 122.022 120.400 0.009 0.000 2.464 22 K HA 0.202 4.520 4.320 -0.004 0.000 0.253 22 K C -0.695 175.910 176.600 0.008 0.000 0.933 22 K CA -0.812 55.480 56.287 0.008 0.000 0.801 22 K CB 1.777 34.281 32.500 0.008 0.000 1.271 22 K HN 0.387 nan 8.250 nan 0.000 0.430 23 R N 2.937 123.442 120.500 0.008 0.000 2.309 23 R HA 0.079 4.416 4.340 -0.004 0.000 0.331 23 R C -0.366 175.939 176.300 0.009 0.000 1.116 23 R CA 0.667 56.772 56.100 0.009 0.000 0.970 23 R CB 0.083 30.389 30.300 0.010 0.000 1.024 23 R HN 0.885 nan 8.270 nan 0.000 0.472 24 S N 1.889 117.594 115.700 0.008 0.000 3.429 24 S HA -0.092 4.376 4.470 -0.004 0.000 0.237 24 S C 1.545 176.149 174.600 0.007 0.000 1.037 24 S CA 0.483 58.688 58.200 0.008 0.000 0.806 24 S CB -0.363 62.842 63.200 0.007 0.000 0.882 24 S HN 0.598 nan 8.310 nan 0.000 0.556 25 T N 1.736 116.294 114.554 0.007 0.000 2.969 25 T HA 0.045 4.393 4.350 -0.004 0.000 0.271 25 T C 0.956 175.660 174.700 0.006 0.000 1.127 25 T CA 1.415 63.518 62.100 0.006 0.000 1.102 25 T CB -1.245 67.626 68.868 0.005 0.000 0.855 25 T HN 0.839 nan 8.240 nan 0.000 0.536 26 T N -0.563 113.995 114.554 0.007 0.000 2.916 26 T HA 0.678 5.025 4.350 -0.004 0.000 0.292 26 T C -0.658 174.048 174.700 0.010 0.000 1.055 26 T CA -0.365 61.740 62.100 0.008 0.000 1.009 26 T CB 2.400 71.273 68.868 0.009 0.000 1.118 26 T HN 0.474 nan 8.240 nan 0.000 0.497 27 S N 0.189 115.895 115.700 0.010 0.000 2.607 27 S HA 0.844 5.312 4.470 -0.004 0.000 0.273 27 S C -1.101 173.507 174.600 0.014 0.000 1.148 27 S CA -0.785 57.423 58.200 0.013 0.000 0.833 27 S CB 1.360 64.567 63.200 0.012 0.000 1.130 27 S HN 1.233 nan 8.310 nan 0.000 0.470 28 V N -0.262 119.662 119.914 0.017 0.000 3.007 28 V HA 0.908 5.026 4.120 -0.004 0.000 0.311 28 V C 0.605 176.712 176.094 0.021 0.000 1.120 28 V CA -0.919 61.392 62.300 0.019 0.000 0.980 28 V CB 1.114 32.951 31.823 0.023 0.000 1.033 28 V HN 1.467 nan 8.190 nan 0.000 0.429 29 A N 2.209 125.039 122.820 0.016 0.000 2.555 29 A HA 0.481 4.798 4.320 -0.004 0.000 0.233 29 A C 0.803 178.405 177.584 0.030 0.000 1.060 29 A CA 0.683 52.729 52.037 0.015 0.000 0.759 29 A CB -0.227 18.775 19.000 0.003 0.000 0.995 29 A HN 1.465 nan 8.150 nan 0.000 0.506 30 S N 1.183 116.905 115.700 0.037 0.000 2.707 30 S HA 0.483 4.951 4.470 -0.004 0.000 0.276 30 S C -0.132 174.522 174.600 0.089 0.000 1.179 30 S CA -0.510 57.733 58.200 0.072 0.000 0.992 30 S CB 0.281 63.524 63.200 0.072 0.000 1.030 30 S HN 0.820 nan 8.310 nan 0.000 0.554 31 Y N 1.310 121.619 120.300 0.015 0.000 2.597 31 Y HA 0.274 4.826 4.550 0.002 0.000 0.336 31 Y C 0.334 176.246 175.900 0.021 0.000 1.216 31 Y CA 0.639 58.750 58.100 0.019 0.000 1.463 31 Y CB 0.314 38.787 38.460 0.023 0.000 1.303 31 Y HN 0.770 nan 8.280 nan 0.000 0.576 32 Q N 4.908 124.190 119.800 -0.862 0.000 2.320 32 Q HA 0.441 4.778 4.340 -0.004 0.000 0.272 32 Q C -1.721 173.740 176.000 -0.898 0.000 1.023 32 Q CA -0.933 54.446 55.803 -0.708 0.000 0.855 32 Q CB 1.978 30.549 28.738 -0.278 0.000 1.367 32 Q HN 0.649 nan 8.270 nan 0.000 0.406 33 V N 1.967 121.541 119.914 -0.566 0.000 2.811 33 V HA 0.229 4.346 4.120 -0.004 0.000 0.302 33 V C 0.686 176.687 176.094 -0.155 0.000 1.063 33 V CA -0.279 61.871 62.300 -0.249 0.000 1.088 33 V CB 0.862 32.700 31.823 0.026 0.000 0.982 33 V HN 0.828 nan 8.190 nan 0.000 0.485 34 S N 3.434 119.079 115.700 -0.092 0.000 2.592 34 S HA 0.288 4.756 4.470 -0.004 0.000 0.271 34 S C -1.576 173.012 174.600 -0.019 0.000 1.326 34 S CA -0.914 57.256 58.200 -0.050 0.000 1.024 34 S CB 1.067 64.253 63.200 -0.024 0.000 0.921 34 S HN 0.593 nan 8.310 nan 0.000 0.527 35 P HA -0.191 nan 4.420 nan 0.000 0.216 35 P C 1.469 178.768 177.300 -0.002 0.000 1.150 35 P CA 1.381 64.480 63.100 -0.002 0.000 0.843 35 P CB -0.227 31.474 31.700 0.002 0.000 0.787 36 H N -0.056 118.971 119.070 -0.072 0.000 2.290 36 H HA -0.131 4.419 4.556 -0.009 0.000 0.298 36 H C 1.730 176.978 175.328 -0.134 0.000 1.087 36 H CA 2.633 58.631 56.048 -0.083 0.000 1.291 36 H CB -0.572 29.145 29.762 -0.075 0.000 1.369 36 H HN 0.148 nan 8.280 nan 0.000 0.492 37 T N -1.543 112.990 114.554 -0.035 0.000 2.985 37 T HA 0.124 4.471 4.350 -0.004 0.000 0.266 37 T C 2.229 176.678 174.700 -0.418 0.000 1.076 37 T CA 1.059 62.984 62.100 -0.290 0.000 1.135 37 T CB -0.489 68.187 68.868 -0.319 0.000 0.890 37 T HN 0.392 nan 8.240 nan 0.000 0.480 38 A N 2.081 124.803 122.820 -0.164 0.000 1.908 38 A HA -0.044 4.274 4.320 -0.004 0.000 0.218 38 A C 2.598 180.162 177.584 -0.033 0.000 1.181 38 A CA 1.483 53.502 52.037 -0.029 0.000 0.627 38 A CB -0.677 18.335 19.000 0.019 0.000 0.818 38 A HN 0.577 nan 8.150 nan 0.000 0.445 39 R N -0.681 119.757 120.500 -0.103 0.000 2.081 39 R HA -0.030 4.308 4.340 -0.004 0.000 0.235 39 R C 2.014 178.251 176.300 -0.105 0.000 1.131 39 R CA 1.582 57.622 56.100 -0.100 0.000 0.960 39 R CB -0.460 29.749 30.300 -0.153 0.000 0.856 39 R HN 0.573 nan 8.270 nan 0.000 0.436 40 I N 0.001 120.447 120.570 -0.207 0.000 2.179 40 I HA -0.274 3.894 4.170 -0.004 0.000 0.242 40 I C 1.789 177.915 176.117 0.015 0.000 1.088 40 I CA 1.176 62.380 61.300 -0.160 0.000 1.357 40 I CB -0.210 37.631 38.000 -0.266 0.000 1.051 40 I HN 0.043 nan 8.210 nan 0.000 0.409 41 F N 1.163 121.105 119.950 -0.014 0.000 2.102 41 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 41 F C 2.488 178.288 175.800 0.000 0.000 1.105 41 F CA 1.180 59.183 58.000 0.004 0.000 1.239 41 F CB -0.983 38.027 39.000 0.017 0.000 0.991 41 F HN -0.068 nan 8.300 nan 0.000 0.474 42 K N 0.345 120.856 120.400 0.185 0.000 2.026 42 K HA -0.188 4.130 4.320 -0.004 0.000 0.208 42 K C 2.110 178.748 176.600 0.063 0.000 1.048 42 K CA 1.349 57.694 56.287 0.097 0.000 0.929 42 K CB -0.577 31.958 32.500 0.058 0.000 0.713 42 K HN 0.168 nan 8.250 nan 0.000 0.439 43 E N 1.125 121.352 120.200 0.045 0.000 2.072 43 E HA -0.093 4.255 4.350 -0.004 0.000 0.191 43 E C 1.584 178.212 176.600 0.048 0.000 0.985 43 E CA 1.380 57.797 56.400 0.027 0.000 0.801 43 E CB -0.208 29.493 29.700 0.001 0.000 0.750 43 E HN 0.354 nan 8.360 nan 0.000 0.452 44 N N 0.074 118.821 118.700 0.078 0.000 2.018 44 N HA -0.220 4.518 4.740 -0.004 0.000 0.196 44 N C 1.782 177.340 175.510 0.081 0.000 1.043 44 N CA 1.327 54.434 53.050 0.094 0.000 0.856 44 N CB -0.231 38.337 38.487 0.135 0.000 1.042 44 N HN 0.192 nan 8.380 nan 0.000 0.423 45 E N 1.608 121.852 120.200 0.074 0.000 2.153 45 E HA -0.167 4.181 4.350 -0.004 0.000 0.194 45 E C 1.721 178.344 176.600 0.039 0.000 0.988 45 E CA 1.035 57.465 56.400 0.050 0.000 0.811 45 E CB 0.096 29.818 29.700 0.036 0.000 0.746 45 E HN 0.325 nan 8.360 nan 0.000 0.466 46 R N -0.165 120.353 120.500 0.031 0.000 2.148 46 R HA 0.045 4.383 4.340 -0.004 0.000 0.223 46 R C 2.540 178.835 176.300 -0.009 0.000 1.088 46 R CA 0.620 56.725 56.100 0.008 0.000 0.985 46 R CB -0.008 30.293 30.300 0.002 0.000 0.880 46 R HN 0.214 nan 8.270 nan 0.000 0.451 47 L N -0.044 121.187 121.223 0.013 0.000 2.127 47 L HA -0.030 4.308 4.340 -0.004 0.000 0.203 47 L C 2.109 179.024 176.870 0.076 0.000 1.080 47 L CA 0.838 55.677 54.840 -0.001 0.000 0.768 47 L CB -0.126 41.971 42.059 0.064 0.000 0.924 47 L HN 0.144 nan 8.230 nan 0.000 0.444 48 I N -0.186 120.473 120.570 0.148 0.000 2.208 48 I HA -0.351 3.817 4.170 -0.004 0.000 0.245 48 I C 2.210 178.427 176.117 0.167 0.000 1.097 48 I CA 1.376 62.801 61.300 0.208 0.000 1.363 48 I CB -0.362 37.708 38.000 0.116 0.000 1.051 48 I HN 0.320 nan 8.210 nan 0.000 0.413 49 D N 0.771 121.213 120.400 0.070 0.000 2.218 49 D HA -0.190 4.448 4.640 -0.004 0.000 0.204 49 D C 1.674 177.967 176.300 -0.011 0.000 0.976 49 D CA 1.127 55.145 54.000 0.031 0.000 0.853 49 D CB 0.063 40.867 40.800 0.006 0.000 0.939 49 D HN 0.463 nan 8.370 nan 0.000 0.481 50 E N -1.112 119.027 120.200 -0.103 0.000 2.489 50 E HA -0.018 4.330 4.350 -0.004 0.000 0.193 50 E C -0.203 176.160 176.600 -0.395 0.000 1.057 50 E CA -0.085 56.164 56.400 -0.251 0.000 0.866 50 E CB 0.397 29.915 29.700 -0.303 0.000 0.916 50 E HN 0.336 nan 8.360 nan 0.000 0.500 51 Y N 0.000 120.302 120.300 0.003 0.000 2.660 51 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 51 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 51 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 51 Y HN 0.000 nan 8.280 nan 0.000 0.758