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 2kji_1_A DATA FIRST_RESID 1 DATA SEQUENCE GETRAcGRKL ISLVMAVcGD LcNPQEGKDI ATEccGNQcS DDYIRSAccP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 E N 0.953 121.154 120.200 0.001 0.000 2.398 2 E HA -0.009 4.342 4.350 0.002 0.000 0.263 2 E C -0.782 175.819 176.600 0.002 0.000 1.046 2 E CA 0.134 56.535 56.400 0.002 0.000 0.908 2 E CB 1.020 30.721 29.700 0.002 0.000 0.963 2 E HN 0.067 8.428 8.360 0.001 0.000 0.431 3 T N 0.044 114.600 114.554 0.002 0.000 2.920 3 T HA 0.032 4.383 4.350 0.002 0.000 0.292 3 T C -0.032 174.670 174.700 0.002 0.000 1.093 3 T CA -1.075 61.026 62.100 0.002 0.000 0.944 3 T CB 0.904 69.773 68.868 0.003 0.000 1.605 3 T HN -0.206 8.035 8.240 0.003 0.000 0.590 4 R N 0.328 120.829 120.500 0.003 0.000 2.738 4 R HA -0.065 4.276 4.340 0.002 0.000 0.268 4 R C -1.451 174.852 176.300 0.004 0.000 1.062 4 R CA 0.885 56.986 56.100 0.003 0.000 1.158 4 R CB 0.196 30.498 30.300 0.003 0.000 1.046 4 R HN 0.153 8.425 8.270 0.003 0.000 0.493 5 A N 4.265 127.087 122.820 0.005 0.000 2.679 5 A HA 0.195 4.520 4.320 0.009 0.000 0.288 5 A C -1.820 175.770 177.584 0.009 0.000 1.160 5 A CA -0.267 51.775 52.037 0.008 0.000 0.763 5 A CB 0.418 19.422 19.000 0.007 0.000 1.270 5 A HN 0.317 8.469 8.150 0.003 0.000 0.417 6 c N 0.008 118.616 118.600 0.013 0.000 3.024 6 c HA 0.057 4.636 4.570 0.014 0.000 0.344 6 c C 1.078 175.186 174.090 0.030 0.000 2.031 6 c CA 0.945 57.284 56.329 0.016 0.000 1.998 6 c CB 2.357 44.873 42.510 0.010 0.000 1.929 6 c HN 0.454 8.692 8.230 0.013 0.000 0.660 7 G N 1.439 110.256 108.800 0.028 0.000 2.442 7 G HA2 -0.366 3.624 3.960 0.049 0.000 0.219 7 G HA3 -0.366 3.611 3.960 0.029 0.000 0.219 7 G C 0.579 175.498 174.900 0.032 0.000 1.141 7 G CA 2.844 47.965 45.100 0.035 0.000 0.763 7 G HN 0.192 8.495 8.290 0.022 0.000 0.554 8 R N 0.223 120.738 120.500 0.024 0.000 2.090 8 R HA -0.152 4.200 4.340 0.019 0.000 0.228 8 R C 1.944 178.259 176.300 0.025 0.000 1.110 8 R CA 2.470 58.582 56.100 0.020 0.000 0.973 8 R CB -0.533 29.776 30.300 0.015 0.000 0.869 8 R HN 0.036 8.311 8.270 0.021 0.008 0.440 9 K N -0.329 120.087 120.400 0.027 0.000 2.147 9 K HA -0.177 4.158 4.320 0.025 0.000 0.205 9 K C 2.138 178.767 176.600 0.048 0.000 1.049 9 K CA 2.912 59.218 56.287 0.030 0.000 0.936 9 K CB -0.900 31.614 32.500 0.024 0.000 0.722 9 K HN -0.119 8.132 8.250 0.024 0.014 0.446 10 L N -2.357 118.905 121.223 0.065 0.000 2.056 10 L HA -0.199 4.225 4.340 0.141 0.000 0.207 10 L C 1.869 178.777 176.870 0.063 0.000 1.078 10 L CA 2.855 57.756 54.840 0.103 0.000 0.749 10 L CB -1.017 41.119 42.059 0.129 0.000 0.901 10 L HN 0.380 8.431 8.230 0.057 0.213 0.433 11 I N -1.990 118.603 120.570 0.039 0.000 2.876 11 I HA -0.247 3.931 4.170 0.014 0.000 0.264 11 I C 1.394 177.523 176.117 0.020 0.000 1.204 11 I CA 0.706 62.018 61.300 0.021 0.000 1.485 11 I CB -0.031 37.977 38.000 0.013 0.000 1.103 11 I HN -0.661 7.572 8.210 0.039 0.000 0.446 12 S N 1.452 117.167 115.700 0.024 0.000 2.335 12 S HA -0.205 4.274 4.470 0.015 0.000 0.217 12 S C 2.385 176.999 174.600 0.022 0.000 1.032 12 S CA 3.799 62.010 58.200 0.020 0.000 0.985 12 S CB -0.002 63.209 63.200 0.019 0.000 0.896 12 S HN 0.154 8.249 8.310 0.029 0.232 0.445 13 L N -1.445 119.797 121.223 0.031 0.000 2.131 13 L HA -0.169 4.186 4.340 0.025 0.000 0.210 13 L C 1.807 178.696 176.870 0.032 0.000 1.092 13 L CA 3.041 57.901 54.840 0.033 0.000 0.759 13 L CB -0.036 42.050 42.059 0.045 0.000 0.903 13 L HN 0.081 8.222 8.230 0.037 0.112 0.435 14 V N -4.243 115.690 119.914 0.032 0.000 2.591 14 V HA -0.308 3.824 4.120 0.021 0.000 0.249 14 V C 1.336 177.436 176.094 0.009 0.000 1.053 14 V CA 3.431 65.743 62.300 0.019 0.000 1.068 14 V CB -0.172 31.655 31.823 0.007 0.000 0.689 14 V HN -0.713 7.488 8.190 0.038 0.012 0.462 15 M N -1.050 118.556 119.600 0.010 0.000 2.337 15 M HA -0.209 4.273 4.480 0.002 0.000 0.261 15 M C 0.592 176.896 176.300 0.006 0.000 1.067 15 M CA 3.231 58.535 55.300 0.006 0.000 1.074 15 M CB -0.697 31.907 32.600 0.007 0.000 1.395 15 M HN 0.153 8.253 8.290 0.014 0.199 0.431 16 A N -2.917 119.909 122.820 0.009 0.000 2.095 16 A HA 0.021 4.344 4.320 0.006 0.000 0.212 16 A C 0.925 178.514 177.584 0.008 0.000 1.162 16 A CA 1.607 53.649 52.037 0.008 0.000 0.753 16 A CB -0.401 18.605 19.000 0.010 0.000 0.840 16 A HN -0.383 7.617 8.150 0.012 0.157 0.468 17 V N -3.829 116.091 119.914 0.009 0.000 2.685 17 V HA -0.023 4.103 4.120 0.008 0.000 0.244 17 V C 0.799 176.894 176.094 0.002 0.000 1.054 17 V CA 2.763 65.068 62.300 0.008 0.000 1.076 17 V CB 1.135 32.966 31.823 0.014 0.000 0.725 17 V HN -0.142 7.895 8.190 0.011 0.159 0.467 18 c N -1.541 117.058 118.600 -0.001 0.000 2.611 18 c HA 0.149 4.715 4.570 -0.007 0.000 0.282 18 c C 1.090 175.177 174.090 -0.004 0.000 1.321 18 c CA 0.607 56.932 56.329 -0.006 0.000 1.747 18 c CB 0.832 43.334 42.510 -0.013 0.000 2.124 18 c HN 0.680 8.767 8.230 0.001 0.143 0.531 19 G N 0.858 109.657 108.800 -0.002 0.000 2.314 19 G HA2 -0.387 3.779 3.960 0.000 0.000 0.292 19 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.292 19 G C -0.950 173.949 174.900 -0.003 0.000 1.059 19 G CA 0.760 45.860 45.100 -0.001 0.000 0.982 19 G HN -0.447 7.739 8.290 -0.000 0.104 0.505 20 D N -4.054 116.343 120.400 -0.004 0.000 2.811 20 D HA -0.370 4.267 4.640 -0.006 0.000 0.231 20 D C -0.544 175.752 176.300 -0.006 0.000 1.157 20 D CA 1.633 55.630 54.000 -0.005 0.000 0.716 20 D CB -0.867 39.931 40.800 -0.003 0.000 1.077 20 D HN -0.100 8.268 8.370 -0.003 0.000 0.428 21 L N -2.910 118.309 121.223 -0.008 0.000 2.347 21 L HA 0.051 4.387 4.340 -0.007 0.000 0.196 21 L C 0.981 177.844 176.870 -0.012 0.000 1.072 21 L CA 1.826 56.661 54.840 -0.008 0.000 0.817 21 L CB -0.212 41.843 42.059 -0.008 0.000 1.029 21 L HN -0.035 8.058 8.230 -0.008 0.132 0.478 22 c N -0.907 117.684 118.600 -0.015 0.000 8.754 22 c HA -0.055 4.504 4.570 -0.019 0.000 0.254 22 c C -1.090 172.987 174.090 -0.021 0.000 1.409 22 c CA 0.399 56.716 56.329 -0.021 0.000 2.015 22 c CB 0.283 42.776 42.510 -0.028 0.000 1.690 22 c HN 0.157 8.378 8.230 -0.015 0.000 0.220 23 N N -4.090 114.594 118.700 -0.027 0.000 5.094 23 N HA -0.015 4.714 4.740 -0.019 0.000 0.159 23 N C -2.776 172.715 175.510 -0.032 0.000 1.016 23 N CA -0.750 52.285 53.050 -0.024 0.000 1.158 23 N CB -0.375 38.099 38.487 -0.022 0.000 1.540 23 N HN -0.495 7.773 8.380 -0.033 0.092 0.969 24 P HA 0.322 5.027 4.420 -0.042 -0.311 0.226 24 P C -1.173 176.113 177.300 -0.023 0.000 1.758 24 P CA -1.234 61.849 63.100 -0.028 0.000 0.896 24 P CB -1.131 30.560 31.700 -0.015 0.000 1.784 25 Q N -0.018 119.765 119.800 -0.027 0.000 2.286 25 Q HA -0.213 4.118 4.340 -0.015 0.000 0.290 25 Q C -0.036 175.953 176.000 -0.019 0.000 1.049 25 Q CA 0.593 56.383 55.803 -0.021 0.000 0.923 25 Q CB 0.203 28.927 28.738 -0.022 0.000 1.183 25 Q HN -0.519 7.782 8.270 -0.032 -0.050 0.383 26 E N 2.218 122.412 120.200 -0.011 0.000 2.452 26 E HA -0.330 4.019 4.350 -0.001 0.000 0.155 26 E C -0.369 176.228 176.600 -0.003 0.000 1.746 26 E CA 0.126 56.523 56.400 -0.005 0.000 0.636 26 E CB -0.373 29.323 29.700 -0.006 0.000 1.069 26 E HN 0.617 8.972 8.360 -0.009 0.000 0.335 27 G N -0.254 108.547 108.800 0.003 0.000 3.284 27 G HA2 -0.033 3.932 3.960 0.009 0.000 0.236 27 G HA3 -0.033 3.935 3.960 0.014 0.000 0.236 27 G C 0.156 175.072 174.900 0.026 0.000 1.158 27 G CA 0.012 45.120 45.100 0.013 0.000 0.774 27 G HN 0.475 8.766 8.290 0.003 0.000 0.545 28 K N 0.803 121.215 120.400 0.020 0.000 3.173 28 K HA 0.217 4.552 4.320 0.026 0.000 0.255 28 K C -1.485 175.132 176.600 0.028 0.000 1.235 28 K CA -0.649 55.652 56.287 0.023 0.000 1.250 28 K CB -1.695 30.814 32.500 0.015 0.000 1.382 28 K HN -0.073 8.094 8.250 0.013 0.091 0.421 29 D N -1.690 118.735 120.400 0.042 0.000 2.167 29 D HA 0.010 4.676 4.640 0.043 0.000 0.191 29 D C 1.298 177.653 176.300 0.092 0.000 1.452 29 D CA 1.171 55.201 54.000 0.051 0.000 1.235 29 D CB 1.186 42.009 40.800 0.038 0.000 2.541 29 D HN -0.459 7.851 8.370 0.050 0.090 0.275 30 I N -0.693 119.946 120.570 0.115 0.000 2.248 30 I HA -0.296 4.068 4.170 0.325 0.000 0.248 30 I C 1.770 178.090 176.117 0.339 0.000 1.107 30 I CA 3.345 64.804 61.300 0.265 0.000 1.373 30 I CB -0.612 37.447 38.000 0.099 0.000 1.055 30 I HN 0.237 8.489 8.210 0.070 0.000 0.418 31 A N -2.765 120.175 122.820 0.199 0.000 2.239 31 A HA -0.146 4.278 4.320 0.174 0.000 0.209 31 A C 1.089 178.710 177.584 0.062 0.000 1.171 31 A CA 1.543 53.662 52.037 0.136 0.000 0.768 31 A CB -0.805 18.249 19.000 0.090 0.000 0.790 31 A HN -0.151 8.064 8.150 0.139 0.019 0.478 32 T N -0.462 114.129 114.554 0.061 0.000 3.023 32 T HA -0.174 4.186 4.350 0.017 0.000 0.266 32 T C 0.886 175.583 174.700 -0.005 0.000 1.093 32 T CA 2.662 64.777 62.100 0.025 0.000 1.129 32 T CB -0.005 68.881 68.868 0.030 0.000 0.899 32 T HN 0.424 8.471 8.240 0.091 0.247 0.491 33 E N -1.648 118.536 120.200 -0.026 0.000 2.413 33 E HA 0.128 4.437 4.350 -0.068 0.000 0.203 33 E C 1.216 177.705 176.600 -0.186 0.000 0.957 33 E CA 1.231 57.572 56.400 -0.098 0.000 0.950 33 E CB 0.598 30.231 29.700 -0.111 0.000 0.957 33 E HN -0.463 7.869 8.360 0.012 0.035 0.497 34 c N -0.130 118.338 118.600 -0.220 0.000 2.673 34 c HA 0.365 4.910 4.570 -0.291 -0.150 0.264 34 c C 1.361 175.394 174.090 -0.095 0.000 1.304 34 c CA 1.982 58.167 56.329 -0.240 0.000 1.727 34 c CB -1.836 40.506 42.510 -0.280 0.000 1.932 34 c HN -0.424 7.635 8.230 -0.140 0.086 0.563 35 c N 0.535 119.104 118.600 -0.052 0.000 2.397 35 c HA -0.308 4.256 4.570 -0.010 0.000 0.286 35 c C 0.029 174.100 174.090 -0.032 0.000 1.308 35 c CA 1.708 58.022 56.329 -0.024 0.000 1.805 35 c CB -0.978 41.524 42.510 -0.013 0.000 1.952 35 c HN -0.376 7.783 8.230 -0.048 0.043 0.518 36 G N -1.016 107.754 108.800 -0.050 0.000 3.937 36 G HA2 -0.035 3.898 3.960 -0.045 0.000 0.232 36 G HA3 -0.035 3.905 3.960 -0.032 0.000 0.232 36 G C -1.903 172.965 174.900 -0.053 0.000 3.605 36 G CA -0.154 44.919 45.100 -0.045 0.000 0.702 36 G HN -0.598 7.605 8.290 -0.068 0.046 0.296 37 N N -0.021 118.633 118.700 -0.078 0.000 2.930 37 N HA 0.097 4.804 4.740 -0.056 0.000 0.304 37 N C -1.567 173.882 175.510 -0.101 0.000 1.223 37 N CA 0.391 53.396 53.050 -0.075 0.000 1.498 37 N CB 1.507 39.953 38.487 -0.068 0.000 0.848 37 N HN -0.321 7.998 8.380 -0.101 0.000 1.273 38 Q N 1.318 121.031 119.800 -0.145 0.000 2.245 38 Q HA 0.304 4.570 4.340 -0.123 0.000 0.256 38 Q C -1.704 174.104 176.000 -0.320 0.000 0.942 38 Q CA -0.789 54.909 55.803 -0.175 0.000 0.896 38 Q CB 2.486 31.138 28.738 -0.144 0.000 1.272 38 Q HN 0.152 8.249 8.270 -0.150 0.083 0.442 39 c N 1.004 119.452 118.600 -0.255 0.000 3.321 39 c HA 0.649 4.806 4.570 -0.689 0.000 0.329 39 c C -1.882 172.164 174.090 -0.073 0.000 1.394 39 c CA -0.999 55.145 56.329 -0.308 0.000 1.291 39 c CB 3.765 46.158 42.510 -0.194 0.000 1.606 39 c HN 0.463 8.602 8.230 -0.152 0.000 0.463 40 S N -1.456 114.285 115.700 0.069 0.000 2.769 40 S HA 0.004 4.509 4.470 0.059 0.000 0.283 40 S C -1.842 172.851 174.600 0.155 0.000 0.936 40 S CA -0.630 57.629 58.200 0.099 0.000 0.893 40 S CB 1.527 64.774 63.200 0.078 0.000 1.125 40 S HN 0.177 8.580 8.310 0.154 0.000 0.464 41 D N 2.578 123.033 120.400 0.092 0.000 2.133 41 D HA -0.414 4.269 4.640 0.073 0.000 0.195 41 D C 1.647 177.986 176.300 0.064 0.000 0.997 41 D CA 4.175 58.217 54.000 0.070 0.000 0.840 41 D CB -0.351 40.473 40.800 0.040 0.000 0.947 41 D HN 0.462 8.871 8.370 0.066 0.000 0.452 42 D N -3.212 117.230 120.400 0.069 0.000 2.123 42 D HA -0.304 4.350 4.640 0.023 0.000 0.196 42 D C 1.396 177.732 176.300 0.061 0.000 0.992 42 D CA 2.792 56.823 54.000 0.052 0.000 0.833 42 D CB -0.934 39.899 40.800 0.054 0.000 0.954 42 D HN 0.373 8.782 8.370 0.069 0.003 0.455 43 Y N 0.075 120.375 120.300 -0.000 0.000 2.274 43 Y HA -0.328 4.222 4.550 -0.000 0.000 0.290 43 Y C 0.814 176.714 175.900 -0.000 0.000 1.145 43 Y CA 1.832 59.932 58.100 -0.000 0.000 1.203 43 Y CB 0.023 38.483 38.460 -0.000 0.000 0.984 43 Y HN -0.666 7.663 8.280 0.234 0.092 0.533 44 I N -0.738 119.758 120.570 -0.124 0.000 2.226 44 I HA -0.624 3.321 4.170 -0.377 0.000 0.245 44 I C 1.596 177.583 176.117 -0.217 0.000 1.100 44 I CA 4.093 65.268 61.300 -0.208 0.000 1.374 44 I CB -0.097 37.898 38.000 -0.009 0.000 1.057 44 I HN 0.112 8.266 8.210 0.112 0.124 0.413 45 R N -0.924 119.498 120.500 -0.129 0.000 2.113 45 R HA -0.395 3.899 4.340 -0.077 0.000 0.244 45 R C 2.678 178.895 176.300 -0.137 0.000 1.142 45 R CA 3.012 59.053 56.100 -0.099 0.000 0.953 45 R CB -0.913 29.353 30.300 -0.057 0.000 0.860 45 R HN -0.269 7.871 8.270 -0.080 0.083 0.438 46 S N -3.669 111.919 115.700 -0.188 0.000 2.555 46 S HA -0.099 4.373 4.470 -0.117 -0.072 0.230 46 S C 0.395 174.849 174.600 -0.244 0.000 0.978 46 S CA 1.645 59.737 58.200 -0.180 0.000 0.934 46 S CB -0.094 63.014 63.200 -0.154 0.000 0.766 46 S HN -0.535 7.655 8.310 -0.200 0.000 0.533 47 A N -0.993 121.621 122.820 -0.344 0.000 2.140 47 A HA 0.192 4.369 4.320 -0.239 0.000 0.209 47 A C -0.061 177.427 177.584 -0.160 0.000 1.181 47 A CA 1.481 53.337 52.037 -0.303 0.000 0.824 47 A CB 1.232 19.946 19.000 -0.477 0.000 0.879 47 A HN 0.157 7.850 8.150 -0.369 0.236 0.480 48 c N -4.599 113.918 118.600 -0.139 0.000 2.464 48 c HA 0.218 4.772 4.570 -0.065 -0.023 0.348 48 c C -1.204 172.847 174.090 -0.064 0.000 1.367 48 c CA 1.069 57.350 56.329 -0.080 0.000 2.012 48 c CB 1.857 44.329 42.510 -0.064 0.000 2.434 48 c HN 0.488 8.416 8.230 -0.170 0.200 0.536 49 c N -3.150 115.407 118.600 -0.072 0.000 3.432 49 c HA 0.611 5.299 4.570 -0.045 -0.145 0.242 49 c C -3.085 170.972 174.090 -0.055 0.000 1.152 49 c CA -3.685 52.613 56.329 -0.052 0.000 1.242 49 c CB -1.610 40.877 42.510 -0.038 0.000 1.802 49 c HN 0.477 8.519 8.230 -0.091 0.134 0.577 50 P HA 0.000 4.384 4.420 -0.060 0.000 0.000 50 P CA 0.000 63.066 63.100 -0.056 0.000 0.000 50 P CB 0.000 31.662 31.700 -0.064 0.000 0.000