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 2kel_1_A DATA FIRST_RESID 11 DATA SEQUENCE KQKAVFGIYM DKDLKTRLKV YCAKNNLQLT QAIEEAIKEY LQKRNG 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 11 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 11 K C 0.000 176.598 176.600 -0.004 0.000 0.988 11 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 11 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 12 Q N 2.600 122.397 119.800 -0.006 0.000 2.271 12 Q HA -0.057 4.281 4.340 -0.003 0.000 0.273 12 Q C -0.714 175.281 176.000 -0.008 0.000 1.051 12 Q CA 0.213 56.012 55.803 -0.006 0.000 0.901 12 Q CB 0.364 29.098 28.738 -0.007 0.000 1.174 12 Q HN -0.071 8.195 8.270 -0.007 0.000 0.385 13 K N 1.414 121.812 120.400 -0.004 0.000 2.156 13 K HA 0.300 4.615 4.320 -0.008 0.000 0.250 13 K C -1.057 175.543 176.600 -0.001 0.000 0.955 13 K CA -0.680 55.605 56.287 -0.003 0.000 0.855 13 K CB 0.820 33.322 32.500 0.002 0.000 1.101 13 K HN -0.045 8.204 8.250 -0.002 0.000 0.434 14 A N 2.574 125.394 122.820 0.000 0.000 2.569 14 A HA 0.388 4.718 4.320 0.016 0.000 0.290 14 A C -1.338 176.267 177.584 0.034 0.000 1.136 14 A CA -0.643 51.401 52.037 0.012 0.000 0.710 14 A CB 0.978 19.977 19.000 -0.001 0.000 1.303 14 A HN 0.312 8.460 8.150 -0.004 0.000 0.413 15 V N -1.096 118.856 119.914 0.063 0.000 2.975 15 V HA 0.381 4.553 4.120 0.087 0.000 0.318 15 V C -1.399 174.825 176.094 0.216 0.000 1.077 15 V CA -0.312 62.046 62.300 0.097 0.000 1.000 15 V CB 1.187 33.046 31.823 0.060 0.000 1.066 15 V HN 0.010 8.236 8.190 0.060 0.000 0.452 16 F N 2.500 122.428 119.950 -0.036 0.000 2.630 16 F HA 0.310 4.808 4.527 -0.049 0.000 0.325 16 F C -0.711 175.045 175.800 -0.072 0.000 1.184 16 F CA 0.167 58.138 58.000 -0.049 0.000 1.011 16 F CB 2.211 41.187 39.000 -0.040 0.000 1.268 16 F HN 0.124 8.528 8.300 0.173 0.000 0.480 17 G N 6.524 115.061 108.800 -0.439 0.000 2.938 17 G HA2 0.300 4.059 3.960 -0.335 0.000 0.308 17 G HA3 0.300 4.066 3.960 -0.323 0.000 0.308 17 G C -1.291 173.205 174.900 -0.673 0.000 1.422 17 G CA -0.045 44.792 45.100 -0.438 0.000 1.071 17 G HN 0.241 8.224 8.290 -0.512 0.000 0.530 18 I N -0.449 119.705 120.570 -0.693 0.000 3.108 18 I HA 0.377 4.119 4.170 -0.713 0.000 0.312 18 I C -1.189 174.611 176.117 -0.528 0.000 1.095 18 I CA -2.485 58.416 61.300 -0.665 0.000 1.000 18 I CB 2.128 39.766 38.000 -0.604 0.000 1.229 18 I HN -0.225 7.664 8.210 -0.536 0.000 0.454 19 Y N 2.977 123.198 120.300 -0.132 0.000 2.717 19 Y HA 0.275 4.781 4.550 -0.073 0.000 0.329 19 Y C -0.697 175.168 175.900 -0.058 0.000 1.017 19 Y CA -0.882 57.170 58.100 -0.079 0.000 1.275 19 Y CB -0.389 38.033 38.460 -0.063 0.000 1.109 19 Y HN 0.027 8.184 8.280 -0.205 0.000 0.511 20 M N 1.415 121.059 119.600 0.073 0.000 2.654 20 M HA 0.310 4.815 4.480 0.041 0.000 0.310 20 M C -0.268 176.057 176.300 0.041 0.000 1.211 20 M CA -1.011 54.313 55.300 0.041 0.000 0.947 20 M CB 1.299 33.908 32.600 0.015 0.000 1.647 20 M HN -0.102 8.221 8.290 0.055 0.000 0.481 21 D N 1.600 122.014 120.400 0.023 0.000 2.378 21 D HA -0.026 4.625 4.640 0.019 0.000 0.238 21 D C 0.794 177.104 176.300 0.016 0.000 1.180 21 D CA 0.618 54.628 54.000 0.016 0.000 0.895 21 D CB 1.094 41.898 40.800 0.006 0.000 1.192 21 D HN 0.078 8.458 8.370 0.016 0.000 0.438 22 K N 2.555 122.963 120.400 0.014 0.000 1.995 22 K HA -0.338 3.993 4.320 0.019 0.000 0.207 22 K C 1.444 178.051 176.600 0.012 0.000 1.041 22 K CA 3.382 59.677 56.287 0.014 0.000 0.942 22 K CB 0.440 32.947 32.500 0.012 0.000 0.731 22 K HN 0.170 8.427 8.250 0.011 0.000 0.439 23 D N -0.530 119.875 120.400 0.008 0.000 2.158 23 D HA -0.296 4.350 4.640 0.010 0.000 0.197 23 D C 2.385 178.689 176.300 0.006 0.000 0.995 23 D CA 3.487 57.492 54.000 0.007 0.000 0.846 23 D CB -0.197 40.606 40.800 0.005 0.000 0.941 23 D HN 0.174 8.548 8.370 0.007 0.000 0.456 24 L N -1.071 120.153 121.223 0.001 0.000 2.023 24 L HA -0.219 4.116 4.340 -0.009 0.000 0.205 24 L C 1.281 178.149 176.870 -0.003 0.000 1.073 24 L CA 3.263 58.100 54.840 -0.006 0.000 0.745 24 L CB -0.740 41.311 42.059 -0.013 0.000 0.900 24 L HN -0.429 7.787 8.230 0.002 0.016 0.435 25 K N -1.511 118.891 120.400 0.004 0.000 2.147 25 K HA -0.327 3.997 4.320 0.007 0.000 0.205 25 K C 2.374 178.987 176.600 0.022 0.000 1.049 25 K CA 3.205 59.499 56.287 0.012 0.000 0.936 25 K CB -0.184 32.325 32.500 0.017 0.000 0.722 25 K HN -0.468 7.786 8.250 0.005 0.000 0.446 26 T N 1.307 115.874 114.554 0.021 0.000 2.942 26 T HA -0.209 4.159 4.350 0.030 0.000 0.265 26 T C 1.496 176.217 174.700 0.034 0.000 1.062 26 T CA 4.367 66.483 62.100 0.027 0.000 1.139 26 T CB -0.227 68.653 68.868 0.021 0.000 0.883 26 T HN 0.515 8.631 8.240 0.016 0.133 0.468 27 R N 3.084 123.601 120.500 0.028 0.000 2.080 27 R HA -0.304 4.061 4.340 0.041 0.000 0.236 27 R C 1.736 178.076 176.300 0.066 0.000 1.137 27 R CA 2.776 58.898 56.100 0.036 0.000 0.943 27 R CB -1.237 29.072 30.300 0.015 0.000 0.846 27 R HN 0.115 8.204 8.270 0.019 0.192 0.431 28 L N -0.962 120.290 121.223 0.049 0.000 2.083 28 L HA -0.190 4.208 4.340 0.097 0.000 0.209 28 L C 1.823 178.782 176.870 0.148 0.000 1.083 28 L CA 3.042 57.933 54.840 0.085 0.000 0.752 28 L CB -0.901 41.172 42.059 0.023 0.000 0.899 28 L HN -0.223 8.020 8.230 0.022 0.000 0.433 29 K N -0.280 120.173 120.400 0.089 0.000 2.103 29 K HA -0.295 4.069 4.320 0.074 0.000 0.207 29 K C 2.486 179.130 176.600 0.073 0.000 1.048 29 K CA 3.160 59.490 56.287 0.072 0.000 0.930 29 K CB -0.417 32.111 32.500 0.045 0.000 0.716 29 K HN -0.193 7.898 8.250 0.063 0.197 0.444 30 V N -1.008 118.953 119.914 0.079 0.000 2.548 30 V HA -0.397 3.746 4.120 0.039 0.000 0.249 30 V C 1.838 177.984 176.094 0.088 0.000 1.055 30 V CA 3.676 66.016 62.300 0.066 0.000 1.065 30 V CB -0.419 31.440 31.823 0.060 0.000 0.681 30 V HN -0.120 8.019 8.190 0.078 0.098 0.462 31 Y N 2.303 122.605 120.300 0.003 0.000 2.224 31 Y HA -0.397 4.155 4.550 0.004 0.000 0.289 31 Y C 1.271 177.173 175.900 0.004 0.000 1.146 31 Y CA 4.344 62.446 58.100 0.004 0.000 1.182 31 Y CB -0.218 38.244 38.460 0.004 0.000 0.983 31 Y HN -0.150 8.162 8.280 0.238 0.111 0.524 32 C N -2.376 116.942 119.300 0.030 0.000 2.448 32 C HA -0.334 4.040 4.460 -0.143 0.000 0.280 32 C C 0.839 175.784 174.990 -0.075 0.000 1.398 32 C CA 3.321 62.309 59.018 -0.049 0.000 1.774 32 C CB -0.431 27.335 27.740 0.043 0.000 1.888 32 C HN 0.288 8.409 8.230 0.159 0.204 0.519 33 A N -1.269 121.524 122.820 -0.045 0.000 1.930 33 A HA -0.231 4.067 4.320 -0.035 0.000 0.215 33 A C 0.762 178.306 177.584 -0.068 0.000 1.176 33 A CA 2.262 54.275 52.037 -0.040 0.000 0.632 33 A CB -0.437 18.556 19.000 -0.012 0.000 0.819 33 A HN -0.356 7.641 8.150 -0.011 0.147 0.445 34 K N -2.549 117.793 120.400 -0.096 0.000 2.062 34 K HA -0.198 4.082 4.320 -0.067 0.000 0.205 34 K C 1.625 178.131 176.600 -0.157 0.000 1.051 34 K CA 2.228 58.450 56.287 -0.107 0.000 0.941 34 K CB 0.452 32.897 32.500 -0.092 0.000 0.719 34 K HN -0.194 7.813 8.250 -0.091 0.188 0.440 35 N N -3.102 115.435 118.700 -0.271 0.000 2.336 35 N HA 0.004 4.631 4.740 -0.188 0.000 0.189 35 N C -1.114 174.296 175.510 -0.167 0.000 1.113 35 N CA 0.387 53.281 53.050 -0.260 0.000 0.858 35 N CB 0.294 38.511 38.487 -0.449 0.000 0.970 35 N HN -0.225 7.939 8.380 -0.359 0.000 0.471 36 N N -4.552 114.070 118.700 -0.131 0.000 2.708 36 N HA -0.361 4.407 4.740 -0.065 -0.067 0.251 36 N C -0.929 174.538 175.510 -0.071 0.000 1.123 36 N CA 1.166 54.168 53.050 -0.080 0.000 0.739 36 N CB -0.925 37.527 38.487 -0.057 0.000 1.113 36 N HN -0.045 8.046 8.380 -0.137 0.207 0.561 37 L N -3.436 117.727 121.223 -0.101 0.000 2.476 37 L HA -0.089 4.226 4.340 -0.043 0.000 0.255 37 L C -0.335 176.526 176.870 -0.014 0.000 1.218 37 L CA -0.013 54.792 54.840 -0.057 0.000 0.819 37 L CB 1.330 43.349 42.059 -0.067 0.000 1.119 37 L HN -0.954 7.131 8.230 -0.163 0.047 0.485 38 Q N -0.134 119.672 119.800 0.010 0.000 2.261 38 Q HA 0.011 4.360 4.340 0.014 0.000 0.252 38 Q C 0.744 176.770 176.000 0.043 0.000 0.915 38 Q CA -0.835 54.981 55.803 0.021 0.000 0.915 38 Q CB 1.041 29.791 28.738 0.019 0.000 1.204 38 Q HN -0.054 8.223 8.270 0.012 0.000 0.421 39 L N 5.216 126.464 121.223 0.042 0.000 1.997 39 L HA -0.336 4.048 4.340 0.073 0.000 0.216 39 L C 2.230 179.133 176.870 0.055 0.000 1.074 39 L CA 3.829 58.702 54.840 0.055 0.000 0.763 39 L CB -0.522 41.562 42.059 0.042 0.000 0.890 39 L HN 0.813 9.062 8.230 0.031 0.000 0.434 40 T N -1.734 112.846 114.554 0.043 0.000 2.684 40 T HA -0.476 3.900 4.350 0.043 0.000 0.267 40 T C 1.952 176.675 174.700 0.038 0.000 1.036 40 T CA 4.430 66.554 62.100 0.039 0.000 1.148 40 T CB -0.508 68.379 68.868 0.032 0.000 0.863 40 T HN -0.056 8.207 8.240 0.037 0.000 0.436 41 Q N 2.431 122.255 119.800 0.040 0.000 2.135 41 Q HA -0.340 4.170 4.340 0.031 -0.152 0.204 41 Q C 2.128 178.167 176.000 0.064 0.000 0.981 41 Q CA 3.164 58.993 55.803 0.043 0.000 0.856 41 Q CB -0.169 28.593 28.738 0.040 0.000 0.902 41 Q HN 0.119 8.411 8.270 0.037 0.000 0.425 42 A N -0.577 122.299 122.820 0.093 0.000 1.898 42 A HA -0.265 4.157 4.320 0.170 0.000 0.216 42 A C 1.938 179.553 177.584 0.052 0.000 1.181 42 A CA 3.085 55.200 52.037 0.130 0.000 0.620 42 A CB -0.524 18.607 19.000 0.218 0.000 0.819 42 A HN 0.005 8.105 8.150 0.087 0.102 0.442 43 I N -0.716 119.877 120.570 0.039 0.000 2.163 43 I HA -0.589 3.577 4.170 -0.007 0.000 0.243 43 I C 1.888 178.003 176.117 -0.003 0.000 1.085 43 I CA 3.643 64.950 61.300 0.011 0.000 1.347 43 I CB -0.297 37.719 38.000 0.027 0.000 1.044 43 I HN 0.117 8.358 8.210 0.052 0.000 0.408 44 E N -0.721 119.482 120.200 0.005 0.000 2.077 44 E HA -0.411 3.924 4.350 -0.025 0.000 0.193 44 E C 2.942 179.546 176.600 0.006 0.000 0.989 44 E CA 3.414 59.811 56.400 -0.005 0.000 0.800 44 E CB -0.390 29.309 29.700 -0.002 0.000 0.746 44 E HN 0.245 8.616 8.360 0.017 0.000 0.452 45 E N -1.186 119.026 120.200 0.020 0.000 2.110 45 E HA -0.295 4.069 4.350 0.024 0.000 0.193 45 E C 2.369 178.976 176.600 0.011 0.000 0.988 45 E CA 2.506 58.921 56.400 0.025 0.000 0.804 45 E CB -0.616 29.114 29.700 0.049 0.000 0.745 45 E HN -0.170 8.208 8.360 0.030 0.000 0.458 46 A N 0.288 123.102 122.820 -0.010 0.000 1.858 46 A HA -0.247 4.049 4.320 -0.040 0.000 0.216 46 A C 1.971 179.563 177.584 0.013 0.000 1.190 46 A CA 3.169 55.187 52.037 -0.031 0.000 0.617 46 A CB -0.472 18.484 19.000 -0.073 0.000 0.827 46 A HN 0.324 8.268 8.150 -0.008 0.202 0.443 47 I N -2.638 117.934 120.570 0.003 0.000 2.546 47 I HA -0.387 3.817 4.170 0.058 0.000 0.255 47 I C 1.300 177.481 176.117 0.108 0.000 1.163 47 I CA 2.391 63.719 61.300 0.047 0.000 1.457 47 I CB -0.022 37.966 38.000 -0.020 0.000 1.092 47 I HN 0.492 8.579 8.210 -0.016 0.113 0.434 48 K N 1.002 121.434 120.400 0.054 0.000 1.984 48 K HA -0.311 4.027 4.320 0.031 0.000 0.209 48 K C 1.834 178.464 176.600 0.051 0.000 1.046 48 K CA 3.206 59.517 56.287 0.040 0.000 0.934 48 K CB -0.310 32.201 32.500 0.019 0.000 0.717 48 K HN -0.029 8.030 8.250 0.031 0.210 0.438 49 E N -1.664 118.570 120.200 0.056 0.000 2.478 49 E HA -0.261 4.104 4.350 0.025 0.000 0.198 49 E C 2.478 179.127 176.600 0.082 0.000 1.046 49 E CA 2.149 58.578 56.400 0.048 0.000 0.870 49 E CB -0.081 29.639 29.700 0.035 0.000 0.818 49 E HN -0.235 8.155 8.360 0.050 0.000 0.527 50 Y N 1.136 121.420 120.300 -0.026 0.000 2.231 50 Y HA -0.279 4.257 4.550 -0.023 0.000 0.294 50 Y C 0.998 176.885 175.900 -0.021 0.000 1.120 50 Y CA 3.305 61.391 58.100 -0.024 0.000 1.141 50 Y CB 0.225 38.669 38.460 -0.025 0.000 1.022 50 Y HN -0.630 7.594 8.280 0.208 0.181 0.523 51 L N -1.982 119.190 121.223 -0.085 0.000 2.046 51 L HA -0.374 3.769 4.340 -0.328 0.000 0.208 51 L C 2.674 179.455 176.870 -0.148 0.000 1.077 51 L CA 2.240 56.977 54.840 -0.172 0.000 0.747 51 L CB -1.354 40.677 42.059 -0.048 0.000 0.896 51 L HN -0.434 7.858 8.230 0.103 0.000 0.432 52 Q N -3.847 115.904 119.800 -0.082 0.000 2.245 52 Q HA -0.201 4.100 4.340 -0.064 0.000 0.201 52 Q C 1.677 177.632 176.000 -0.075 0.000 0.955 52 Q CA 2.138 57.903 55.803 -0.063 0.000 0.870 52 Q CB -0.363 28.357 28.738 -0.031 0.000 0.945 52 Q HN -0.557 7.675 8.270 -0.045 0.011 0.461 53 K N -2.275 118.072 120.400 -0.088 0.000 2.366 53 K HA -0.169 4.118 4.320 -0.054 0.000 0.198 53 K C 0.710 177.232 176.600 -0.130 0.000 1.044 53 K CA 1.588 57.826 56.287 -0.080 0.000 0.973 53 K CB 0.298 32.773 32.500 -0.041 0.000 0.767 53 K HN -0.562 7.533 8.250 -0.084 0.105 0.475 54 R N -3.377 116.994 120.500 -0.216 0.000 2.013 54 R HA 0.003 4.229 4.340 -0.190 0.000 0.198 54 R C 0.517 176.720 176.300 -0.161 0.000 1.407 54 R CA 1.502 57.454 56.100 -0.246 0.000 1.140 54 R CB 1.338 31.349 30.300 -0.481 0.000 1.011 54 R HN -0.565 7.377 8.270 -0.233 0.189 0.472 55 N N -5.802 112.801 118.700 -0.162 0.000 2.531 55 N HA -0.052 4.639 4.740 -0.082 0.000 0.302 55 N C -0.884 174.572 175.510 -0.089 0.000 0.681 55 N CA 0.189 53.178 53.050 -0.102 0.000 0.948 55 N CB 2.112 40.549 38.487 -0.084 0.000 2.233 55 N HN 0.319 8.482 8.380 -0.206 0.094 1.422 56 G N 0.000 108.741 108.800 -0.098 0.000 5.446 56 G HA2 0.000 nan 3.960 nan 0.000 0.244 56 G HA3 0.000 3.927 3.960 -0.055 0.000 0.244 56 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 56 G HN 0.000 8.215 8.290 -0.125 0.000 0.925