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 2qbj_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.943 176.117 -0.290 0.000 1.063 3 I CA 0.000 61.159 61.300 -0.234 0.000 1.566 3 I CB 0.000 37.920 38.000 -0.133 0.000 1.214 4 K N 5.603 125.763 120.400 -0.400 0.000 2.208 4 K HA 0.959 5.279 4.320 -0.000 0.000 0.247 4 K C -1.296 175.115 176.600 -0.315 0.000 0.953 4 K CA -0.902 55.222 56.287 -0.272 0.000 0.837 4 K CB 2.994 35.388 32.500 -0.177 0.000 1.131 4 K HN 0.206 nan 8.250 nan 0.000 0.431 5 V N 1.170 120.981 119.914 -0.172 0.000 2.969 5 V HA 0.566 4.686 4.120 -0.000 0.000 0.304 5 V C -1.309 174.757 176.094 -0.046 0.000 1.192 5 V CA -0.796 61.440 62.300 -0.107 0.000 0.962 5 V CB 2.056 33.834 31.823 -0.074 0.000 1.045 5 V HN 0.892 nan 8.190 nan 0.000 0.428 6 R N 2.958 123.451 120.500 -0.011 0.000 2.879 6 R HA 0.341 4.681 4.340 -0.000 0.000 0.291 6 R C -1.641 174.677 176.300 0.030 0.000 1.246 6 R CA -0.375 55.724 56.100 -0.002 0.000 1.083 6 R CB 1.549 31.838 30.300 -0.019 0.000 1.274 6 R HN 0.814 nan 8.270 nan 0.000 0.393 7 E N 2.957 123.185 120.200 0.047 0.000 2.195 7 E HA 0.228 4.578 4.350 -0.000 0.000 0.271 7 E C -0.643 175.909 176.600 -0.080 0.000 0.923 7 E CA -1.046 55.417 56.400 0.104 0.000 0.790 7 E CB 2.103 32.036 29.700 0.388 0.000 1.155 7 E HN 0.454 nan 8.360 nan 0.000 0.402 8 N N 1.465 120.141 118.700 -0.040 0.000 2.381 8 N HA -0.009 4.731 4.740 -0.000 0.000 0.254 8 N C -0.797 174.488 175.510 -0.374 0.000 1.264 8 N CA 0.214 53.184 53.050 -0.134 0.000 0.942 8 N CB 0.462 38.935 38.487 -0.023 0.000 1.190 8 N HN 0.411 nan 8.380 nan 0.000 0.495 9 E N -0.473 119.540 120.200 -0.311 0.000 6.621 9 E HA -0.119 4.231 4.350 -0.000 0.000 0.289 9 E C -2.460 173.670 176.600 -0.783 0.000 1.257 9 E CA 0.131 56.312 56.400 -0.365 0.000 1.311 9 E CB -0.520 29.113 29.700 -0.111 0.000 0.936 9 E HN 0.400 nan 8.360 nan 0.000 0.298 10 P HA -0.019 nan 4.420 nan 0.000 0.262 10 P C -0.804 176.351 177.300 -0.242 0.000 1.455 10 P CA 0.226 63.104 63.100 -0.371 0.000 1.217 10 P CB -0.769 30.828 31.700 -0.171 0.000 1.625 11 F N 0.335 120.286 119.950 0.002 0.000 2.382 11 F HA 0.354 4.881 4.527 -0.000 0.000 0.361 11 F C 0.294 176.096 175.800 0.004 0.000 1.109 11 F CA -2.271 55.731 58.000 0.004 0.000 1.031 11 F CB 0.176 39.178 39.000 0.005 0.000 1.234 11 F HN -0.074 nan 8.300 nan 0.000 0.445 12 D N 3.446 123.970 120.400 0.207 0.000 2.709 12 D HA 0.026 4.666 4.640 -0.000 0.000 0.231 12 D C -0.354 176.029 176.300 0.138 0.000 1.107 12 D CA 0.626 54.708 54.000 0.137 0.000 1.329 12 D CB 0.612 41.459 40.800 0.078 0.000 1.138 12 D HN 0.416 nan 8.370 nan 0.000 0.475 13 V N 0.486 120.515 119.914 0.192 0.000 2.612 13 V HA 0.435 4.555 4.120 -0.000 0.000 0.301 13 V C 0.650 176.817 176.094 0.122 0.000 1.059 13 V CA -0.494 61.873 62.300 0.111 0.000 0.886 13 V CB 1.831 33.672 31.823 0.029 0.000 1.007 13 V HN 0.273 nan 8.190 nan 0.000 0.426 14 A N 6.257 129.123 122.820 0.076 0.000 1.929 14 A HA 0.215 4.535 4.320 -0.000 0.000 0.216 14 A C 1.308 178.934 177.584 0.071 0.000 1.176 14 A CA 0.999 53.078 52.037 0.071 0.000 0.628 14 A CB -0.241 18.788 19.000 0.049 0.000 0.816 14 A HN 1.579 nan 8.150 nan 0.000 0.444 15 L N -1.041 120.216 121.223 0.056 0.000 3.632 15 L HA -0.189 4.151 4.340 -0.000 0.000 0.510 15 L C 1.049 177.968 176.870 0.082 0.000 1.299 15 L CA 0.972 55.848 54.840 0.060 0.000 0.829 15 L CB -1.368 40.733 42.059 0.070 0.000 1.559 15 L HN 0.632 nan 8.230 nan 0.000 0.857 16 R N 0.385 120.926 120.500 0.068 0.000 2.193 16 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 16 R C 2.060 178.422 176.300 0.103 0.000 1.055 16 R CA 1.140 57.286 56.100 0.076 0.000 0.995 16 R CB 0.055 30.386 30.300 0.052 0.000 0.893 16 R HN 0.506 nan 8.270 nan 0.000 0.459 17 R N -0.372 120.178 120.500 0.083 0.000 2.224 17 R HA -0.270 4.070 4.340 -0.000 0.000 0.255 17 R C 1.933 178.295 176.300 0.103 0.000 1.130 17 R CA 2.143 58.283 56.100 0.066 0.000 0.957 17 R CB -1.224 29.098 30.300 0.037 0.000 0.907 17 R HN 0.276 nan 8.270 nan 0.000 0.446 18 F N 1.746 121.699 119.950 0.005 0.000 2.087 18 F HA -0.289 4.238 4.527 -0.000 0.000 0.299 18 F C 2.324 178.128 175.800 0.006 0.000 1.100 18 F CA 1.897 59.900 58.000 0.006 0.000 1.226 18 F CB -0.287 38.719 39.000 0.009 0.000 0.983 18 F HN -0.092 nan 8.300 nan 0.000 0.479 19 K N 0.284 120.871 120.400 0.311 0.000 1.987 19 K HA -0.170 4.150 4.320 -0.000 0.000 0.216 19 K C 0.875 177.552 176.600 0.127 0.000 1.051 19 K CA 1.590 57.991 56.287 0.189 0.000 0.942 19 K CB -0.373 32.190 32.500 0.104 0.000 0.722 19 K HN 0.058 nan 8.250 nan 0.000 0.444 20 R N 0.344 120.895 120.500 0.084 0.000 4.138 20 R HA 0.134 4.474 4.340 -0.000 0.000 0.206 20 R C 0.102 176.413 176.300 0.020 0.000 1.667 20 R CA 0.382 56.509 56.100 0.045 0.000 1.481 20 R CB -0.086 30.234 30.300 0.032 0.000 1.388 20 R HN 0.297 nan 8.270 nan 0.000 0.776 21 S N -2.606 113.100 115.700 0.009 0.000 2.631 21 S HA 0.003 4.473 4.470 -0.000 0.000 0.248 21 S C 0.874 175.442 174.600 -0.053 0.000 0.949 21 S CA 0.040 58.213 58.200 -0.045 0.000 1.470 21 S CB -0.537 62.596 63.200 -0.111 0.000 1.248 21 S HN 0.503 nan 8.310 nan 0.000 0.662 22 C N -1.009 118.289 119.300 -0.003 0.000 4.811 22 C HA 0.553 5.013 4.460 -0.000 0.000 0.521 22 C C 0.706 175.720 174.990 0.040 0.000 1.226 22 C CA 0.048 59.072 59.018 0.010 0.000 2.495 22 C CB 0.132 27.878 27.740 0.011 0.000 3.413 22 C HN 0.385 nan 8.230 nan 0.000 0.465 23 E N 0.839 121.075 120.200 0.060 0.000 4.106 23 E HA 0.344 4.693 4.350 -0.000 0.000 0.167 23 E C -0.013 176.614 176.600 0.045 0.000 1.009 23 E CA -0.375 56.057 56.400 0.054 0.000 1.003 23 E CB -0.090 29.651 29.700 0.068 0.000 1.840 23 E HN 0.120 nan 8.360 nan 0.000 0.386 24 K N 0.086 120.512 120.400 0.044 0.000 1.699 24 K HA -0.259 4.061 4.320 -0.000 0.000 0.127 24 K C 0.477 177.092 176.600 0.025 0.000 1.157 24 K CA 1.563 57.871 56.287 0.035 0.000 0.341 24 K CB -1.808 30.716 32.500 0.040 0.000 0.645 24 K HN 0.572 nan 8.250 nan 0.000 0.848 25 A N -0.514 122.319 122.820 0.023 0.000 2.307 25 A HA 0.416 4.736 4.320 -0.000 0.000 0.271 25 A C 1.768 179.364 177.584 0.019 0.000 1.188 25 A CA 2.110 54.157 52.037 0.018 0.000 0.810 25 A CB -0.718 18.291 19.000 0.016 0.000 1.123 25 A HN 1.680 nan 8.150 nan 0.000 0.509 26 G N -2.437 106.374 108.800 0.018 0.000 2.855 26 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.231 26 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.231 26 G C 0.923 175.838 174.900 0.025 0.000 1.242 26 G CA 1.354 46.468 45.100 0.022 0.000 0.789 26 G HN 1.584 nan 8.290 nan 0.000 0.517 27 V N 0.843 120.771 119.914 0.022 0.000 3.506 27 V HA 0.436 4.556 4.120 -0.000 0.000 0.263 27 V C 2.421 178.524 176.094 0.015 0.000 1.203 27 V CA 1.498 63.811 62.300 0.022 0.000 1.133 27 V CB 0.270 32.107 31.823 0.023 0.000 0.802 27 V HN 0.409 nan 8.190 nan 0.000 0.459 28 L N 0.280 121.510 121.223 0.011 0.000 2.356 28 L HA 0.298 4.638 4.340 -0.000 0.000 0.193 28 L C 2.634 179.501 176.870 -0.005 0.000 1.087 28 L CA 1.100 55.941 54.840 0.003 0.000 0.817 28 L CB -0.547 41.516 42.059 0.005 0.000 1.035 28 L HN 0.234 nan 8.230 nan 0.000 0.482 29 A N -0.356 122.464 122.820 -0.000 0.000 2.139 29 A HA -0.265 4.055 4.320 -0.000 0.000 0.221 29 A C 2.085 179.661 177.584 -0.014 0.000 1.159 29 A CA 1.954 53.987 52.037 -0.006 0.000 0.662 29 A CB -0.501 18.502 19.000 0.005 0.000 0.796 29 A HN 0.530 nan 8.150 nan 0.000 0.463 30 E N -0.615 119.584 120.200 -0.002 0.000 2.190 30 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 30 E C 1.018 177.586 176.600 -0.053 0.000 0.978 30 E CA 1.007 57.408 56.400 0.001 0.000 0.839 30 E CB 0.184 29.914 29.700 0.050 0.000 0.787 30 E HN 0.362 nan 8.360 nan 0.000 0.473 31 V N 0.934 120.824 119.914 -0.040 0.000 3.621 31 V HA 0.095 4.215 4.120 -0.000 0.000 0.285 31 V C 2.071 178.130 176.094 -0.058 0.000 1.346 31 V CA 0.380 62.649 62.300 -0.051 0.000 1.104 31 V CB -0.017 31.793 31.823 -0.023 0.000 0.913 31 V HN 0.164 nan 8.190 nan 0.000 0.432 32 R N 0.753 121.219 120.500 -0.057 0.000 2.066 32 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 32 R C 1.794 178.054 176.300 -0.068 0.000 1.131 32 R CA 1.146 57.216 56.100 -0.051 0.000 0.955 32 R CB 0.140 30.416 30.300 -0.040 0.000 0.851 32 R HN 0.355 nan 8.270 nan 0.000 0.432 33 R N 0.111 120.548 120.500 -0.104 0.000 2.740 33 R HA 0.143 4.483 4.340 -0.000 0.000 0.223 33 R C -0.265 175.936 176.300 -0.165 0.000 1.362 33 R CA -0.682 55.346 56.100 -0.120 0.000 1.069 33 R CB 0.512 30.733 30.300 -0.131 0.000 1.739 33 R HN 0.141 nan 8.270 nan 0.000 0.533 34 R N 0.745 121.142 120.500 -0.171 0.000 2.973 34 R HA -0.070 4.270 4.340 -0.000 0.000 0.277 34 R C 0.779 176.865 176.300 -0.357 0.000 1.000 34 R CA 0.267 56.254 56.100 -0.188 0.000 1.175 34 R CB 0.003 30.221 30.300 -0.136 0.000 1.113 34 R HN 0.441 nan 8.270 nan 0.000 0.495 35 E N -0.532 119.429 120.200 -0.398 0.000 3.541 35 E HA 0.100 4.450 4.350 -0.000 0.000 0.521 35 E C 0.667 176.772 176.600 -0.825 0.000 0.390 35 E CA 1.075 57.128 56.400 -0.578 0.000 3.173 35 E CB -0.094 29.204 29.700 -0.670 0.000 2.100 35 E HN 0.627 nan 8.360 nan 0.000 0.407 36 F N -4.050 115.345 119.950 -0.926 0.000 1.721 36 F HA -0.043 4.484 4.527 -0.000 0.000 0.252 36 F C 0.383 175.893 175.800 -0.483 0.000 1.228 36 F CA 0.131 57.812 58.000 -0.532 0.000 1.311 36 F CB 0.617 39.462 39.000 -0.257 0.000 1.923 36 F HN 0.305 nan 8.300 nan 0.000 0.231 37 Y N -0.190 120.243 120.300 0.223 0.000 2.765 37 Y HA -0.532 4.018 4.550 -0.000 0.000 0.475 37 Y C 1.888 177.836 175.900 0.080 0.000 1.140 37 Y CA 1.661 59.829 58.100 0.114 0.000 2.801 37 Y CB -1.446 37.064 38.460 0.082 0.000 1.100 37 Y HN 0.290 nan 8.280 nan 0.000 0.598 38 E N 1.264 121.614 120.200 0.251 0.000 2.206 38 E HA 0.050 4.400 4.350 -0.000 0.000 0.195 38 E C 1.496 178.124 176.600 0.047 0.000 0.935 38 E CA 1.291 57.765 56.400 0.123 0.000 0.875 38 E CB -0.218 29.552 29.700 0.118 0.000 0.841 38 E HN 0.516 nan 8.360 nan 0.000 0.477 39 K N 1.913 122.361 120.400 0.080 0.000 2.189 39 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 39 K C -0.767 175.658 176.600 -0.291 0.000 1.046 39 K CA 1.789 58.069 56.287 -0.011 0.000 0.928 39 K CB -1.303 31.332 32.500 0.225 0.000 0.720 39 K HN 0.370 nan 8.250 nan 0.000 0.458 40 P HA -0.147 nan 4.420 nan 0.000 0.213 40 P C 1.287 178.440 177.300 -0.245 0.000 1.169 40 P CA 1.748 64.542 63.100 -0.511 0.000 0.885 40 P CB -0.344 31.119 31.700 -0.395 0.000 0.779 41 T N -2.743 111.733 114.554 -0.130 0.000 3.070 41 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 41 T C 1.413 176.068 174.700 -0.075 0.000 1.175 41 T CA 1.925 63.980 62.100 -0.076 0.000 1.073 41 T CB -1.389 67.460 68.868 -0.031 0.000 0.840 41 T HN 0.368 nan 8.240 nan 0.000 0.576 42 T N -0.929 113.564 114.554 -0.102 0.000 3.447 42 T HA 0.258 4.608 4.350 -0.000 0.000 0.218 42 T C 1.527 176.165 174.700 -0.103 0.000 0.972 42 T CA 0.276 62.328 62.100 -0.080 0.000 1.264 42 T CB -0.362 68.474 68.868 -0.054 0.000 1.284 42 T HN 0.167 nan 8.240 nan 0.000 0.361 43 E N 1.460 121.579 120.200 -0.134 0.000 2.164 43 E HA -0.229 4.121 4.350 -0.000 0.000 0.206 43 E C 2.269 178.784 176.600 -0.141 0.000 1.032 43 E CA 1.611 57.929 56.400 -0.135 0.000 0.832 43 E CB -0.131 29.460 29.700 -0.183 0.000 0.742 43 E HN 0.395 nan 8.360 nan 0.000 0.460 44 R N -0.229 120.158 120.500 -0.188 0.000 2.080 44 R HA 0.139 4.479 4.340 -0.000 0.000 0.222 44 R C 1.798 178.042 176.300 -0.093 0.000 1.107 44 R CA 1.144 57.157 56.100 -0.146 0.000 0.980 44 R CB 0.039 30.234 30.300 -0.176 0.000 0.879 44 R HN -0.004 nan 8.270 nan 0.000 0.439 45 K N 0.323 120.670 120.400 -0.088 0.000 2.551 45 K HA 0.031 4.351 4.320 -0.000 0.000 0.192 45 K C 1.201 177.773 176.600 -0.047 0.000 1.027 45 K CA 0.436 56.688 56.287 -0.059 0.000 1.059 45 K CB 0.233 32.702 32.500 -0.052 0.000 0.831 45 K HN 0.105 nan 8.250 nan 0.000 0.508 46 R N -0.556 119.913 120.500 -0.052 0.000 2.254 46 R HA 0.141 4.481 4.340 -0.000 0.000 0.193 46 R C 1.952 178.232 176.300 -0.033 0.000 0.929 46 R CA 0.370 56.447 56.100 -0.039 0.000 1.038 46 R CB 0.225 30.501 30.300 -0.040 0.000 1.009 46 R HN 0.047 nan 8.270 nan 0.000 0.512 47 A N 2.052 124.850 122.820 -0.038 0.000 2.125 47 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 47 A C 1.941 179.510 177.584 -0.025 0.000 1.156 47 A CA 1.532 53.550 52.037 -0.030 0.000 0.671 47 A CB -0.206 18.774 19.000 -0.034 0.000 0.794 47 A HN 0.240 nan 8.150 nan 0.000 0.459 48 K N 0.196 120.581 120.400 -0.026 0.000 2.103 48 K HA 0.187 4.507 4.320 -0.000 0.000 0.204 48 K C 1.769 178.359 176.600 -0.017 0.000 1.052 48 K CA 1.593 57.867 56.287 -0.021 0.000 0.945 48 K CB -0.701 31.786 32.500 -0.021 0.000 0.722 48 K HN 0.167 nan 8.250 nan 0.000 0.443 49 A N 0.501 123.310 122.820 -0.018 0.000 1.978 49 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 49 A C 2.375 179.951 177.584 -0.013 0.000 1.170 49 A CA 1.990 54.018 52.037 -0.014 0.000 0.636 49 A CB -0.875 18.116 19.000 -0.014 0.000 0.810 49 A HN 0.502 nan 8.150 nan 0.000 0.448 50 S N -1.276 114.416 115.700 -0.014 0.000 2.458 50 S HA 0.264 4.734 4.470 -0.000 0.000 0.223 50 S C 2.004 176.597 174.600 -0.012 0.000 1.019 50 S CA 1.012 59.204 58.200 -0.012 0.000 0.937 50 S CB -0.289 62.904 63.200 -0.013 0.000 0.788 50 S HN 0.713 nan 8.310 nan 0.000 0.511 51 A N 0.797 123.609 122.820 -0.013 0.000 1.897 51 A HA 0.086 4.406 4.320 -0.000 0.000 0.215 51 A C 2.249 179.827 177.584 -0.011 0.000 1.181 51 A CA 1.348 53.377 52.037 -0.013 0.000 0.620 51 A CB -1.204 17.787 19.000 -0.015 0.000 0.821 51 A HN 0.472 nan 8.150 nan 0.000 0.443 52 V N -1.084 118.823 119.914 -0.011 0.000 2.469 52 V HA -0.068 4.052 4.120 -0.000 0.000 0.251 52 V C 0.926 177.015 176.094 -0.008 0.000 1.064 52 V CA 2.531 64.825 62.300 -0.010 0.000 1.066 52 V CB -0.451 31.367 31.823 -0.009 0.000 0.667 52 V HN 0.633 nan 8.190 nan 0.000 0.461 53 K N 0.000 120.395 120.400 -0.008 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 53 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543