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 2k1n_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKSTGIVRKV DELGRVVIPI ELRRTLGIAE KDALEIYVDD EKIILKKYKP DATA SEQUENCE NMTCQ 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 M HA 0.000 4.483 4.480 0.005 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 2.911 123.315 120.400 0.007 0.000 2.102 2 K HA 0.189 4.514 4.320 0.009 0.000 0.244 2 K C 0.656 177.261 176.600 0.008 0.000 1.021 2 K CA -0.662 55.630 56.287 0.008 0.000 0.913 2 K CB 0.922 33.426 32.500 0.007 0.000 1.062 2 K HN 0.231 8.484 8.250 0.006 0.000 0.485 3 S N 2.344 118.050 115.700 0.009 0.000 2.994 3 S HA 0.136 4.612 4.470 0.009 0.000 0.247 3 S C -0.513 174.092 174.600 0.009 0.000 1.323 3 S CA 0.094 58.300 58.200 0.010 0.000 1.246 3 S CB -1.429 61.778 63.200 0.012 0.000 0.994 3 S HN 0.474 8.790 8.310 0.010 0.000 0.484 4 T N 1.123 115.681 114.554 0.007 0.000 3.278 4 T HA 0.033 4.387 4.350 0.006 0.000 0.251 4 T C 0.198 174.901 174.700 0.006 0.000 1.039 4 T CA -0.205 61.899 62.100 0.006 0.000 0.935 4 T CB 0.260 69.132 68.868 0.005 0.000 1.034 4 T HN -0.587 7.552 8.240 0.007 0.105 0.575 5 G N 1.443 110.246 108.800 0.006 0.000 2.255 5 G HA2 -0.346 3.618 3.960 0.006 0.000 0.239 5 G HA3 -0.346 3.617 3.960 0.005 0.000 0.239 5 G C -1.029 173.873 174.900 0.005 0.000 1.083 5 G CA 0.007 45.111 45.100 0.005 0.000 0.826 5 G HN -0.194 7.985 8.290 0.007 0.115 0.493 6 I N -0.097 120.477 120.570 0.005 0.000 2.474 6 I HA 0.176 4.349 4.170 0.004 0.000 0.294 6 I C -0.424 175.696 176.117 0.005 0.000 1.005 6 I CA -0.820 60.483 61.300 0.004 0.000 1.113 6 I CB 1.922 39.925 38.000 0.005 0.000 1.289 6 I HN -0.296 7.918 8.210 0.006 0.000 0.436 7 V N 3.069 122.985 119.914 0.004 0.000 2.785 7 V HA 0.210 4.332 4.120 0.004 0.000 0.300 7 V C -0.771 175.325 176.094 0.003 0.000 1.062 7 V CA -0.482 61.820 62.300 0.003 0.000 1.029 7 V CB 1.084 32.908 31.823 0.002 0.000 1.024 7 V HN 0.163 8.355 8.190 0.003 0.000 0.477 8 R N 2.689 123.191 120.500 0.003 0.000 2.740 8 R HA 0.217 4.558 4.340 0.003 0.000 0.273 8 R C -0.707 175.595 176.300 0.003 0.000 0.998 8 R CA -0.861 55.241 56.100 0.003 0.000 0.900 8 R CB 2.644 32.947 30.300 0.004 0.000 1.223 8 R HN 0.116 8.388 8.270 0.004 0.000 0.466 9 K N 3.966 124.368 120.400 0.002 0.000 2.414 9 K HA 0.098 4.419 4.320 0.002 0.000 0.272 9 K C -0.179 176.422 176.600 0.002 0.000 0.993 9 K CA 0.164 56.453 56.287 0.002 0.000 0.964 9 K CB 0.122 32.623 32.500 0.002 0.000 0.925 9 K HN 0.188 8.439 8.250 0.002 0.000 0.487 10 V N 1.576 121.491 119.914 0.002 0.000 2.418 10 V HA -0.214 3.907 4.120 0.003 0.000 0.208 10 V C 0.263 176.358 176.094 0.002 0.000 1.093 10 V CA 1.101 63.403 62.300 0.002 0.000 1.139 10 V CB 0.596 32.420 31.823 0.002 0.000 0.720 10 V HN 0.134 8.325 8.190 0.001 0.000 0.483 11 D N -5.583 114.818 120.400 0.001 0.000 2.728 11 D HA 0.081 4.722 4.640 0.001 0.000 0.249 11 D C 0.619 176.920 176.300 0.001 0.000 1.225 11 D CA -0.454 53.547 54.000 0.001 0.000 0.748 11 D CB 1.459 42.260 40.800 0.002 0.000 1.326 11 D HN -0.508 7.863 8.370 0.001 0.000 0.426 12 E N 2.701 122.902 120.200 0.001 0.000 2.160 12 E HA -0.170 4.180 4.350 0.000 0.000 0.195 12 E C 0.241 176.841 176.600 0.000 0.000 0.991 12 E CA 2.430 58.830 56.400 0.000 0.000 0.810 12 E CB 0.174 29.874 29.700 0.000 0.000 0.742 12 E HN 0.416 8.777 8.360 0.001 0.000 0.466 13 L N -4.475 116.748 121.223 0.001 0.000 2.808 13 L HA 0.230 4.570 4.340 0.000 0.000 0.246 13 L C -0.690 176.181 176.870 0.001 0.000 1.153 13 L CA -0.518 54.322 54.840 0.001 0.000 0.956 13 L CB 0.007 42.066 42.059 0.001 0.000 1.270 13 L HN -0.076 8.596 8.230 0.001 -0.441 0.528 14 G N -0.069 108.732 108.800 0.001 0.000 2.905 14 G HA2 -0.285 3.676 3.960 0.001 0.000 0.245 14 G HA3 -0.285 3.675 3.960 0.001 0.000 0.245 14 G C -1.308 173.594 174.900 0.002 0.000 1.004 14 G CA 0.175 45.276 45.100 0.001 0.000 1.089 14 G HN -0.775 7.297 8.290 0.001 0.219 0.456 15 R N 3.160 123.661 120.500 0.003 0.000 2.508 15 R HA 0.066 4.408 4.340 0.004 0.000 0.283 15 R C -1.636 174.667 176.300 0.004 0.000 1.120 15 R CA -1.457 54.645 56.100 0.004 0.000 0.958 15 R CB 3.194 33.496 30.300 0.003 0.000 1.215 15 R HN -0.229 8.042 8.270 0.002 0.000 0.427 16 V N 6.112 126.030 119.914 0.006 0.000 2.421 16 V HA -0.070 4.054 4.120 0.006 0.000 0.271 16 V C -1.145 174.953 176.094 0.007 0.000 1.031 16 V CA -0.337 61.967 62.300 0.007 0.000 1.032 16 V CB 0.641 32.470 31.823 0.009 0.000 1.009 16 V HN 0.316 8.510 8.190 0.007 0.000 0.477 17 V N 9.239 129.156 119.914 0.006 0.000 2.470 17 V HA -0.063 4.061 4.120 0.005 0.000 0.276 17 V C -0.380 175.718 176.094 0.007 0.000 1.040 17 V CA 0.341 62.645 62.300 0.006 0.000 1.008 17 V CB 0.366 32.192 31.823 0.005 0.000 0.990 17 V HN -0.219 7.975 8.190 0.006 0.000 0.477 18 I N 9.071 129.645 120.570 0.008 0.000 2.297 18 I HA 0.243 4.419 4.170 0.011 0.000 0.291 18 I C -1.810 174.312 176.117 0.008 0.000 1.033 18 I CA -3.270 58.035 61.300 0.010 0.000 1.253 18 I CB -0.148 37.859 38.000 0.012 0.000 1.396 18 I HN 0.107 8.321 8.210 0.007 0.000 0.476 19 P HA -0.005 4.419 4.420 0.005 0.000 0.268 19 P C 0.717 178.021 177.300 0.007 0.000 1.208 19 P CA -0.308 62.796 63.100 0.007 0.000 0.777 19 P CB 0.630 32.335 31.700 0.007 0.000 0.875 20 I N 2.012 122.585 120.570 0.005 0.000 2.087 20 I HA -0.590 3.582 4.170 0.003 0.000 0.240 20 I C 2.310 178.430 176.117 0.006 0.000 1.054 20 I CA 4.830 66.132 61.300 0.004 0.000 1.311 20 I CB -0.407 37.594 38.000 0.003 0.000 1.024 20 I HN 0.464 8.676 8.210 0.004 0.000 0.402 21 E N -1.513 118.691 120.200 0.007 0.000 2.118 21 E HA -0.298 4.057 4.350 0.008 0.000 0.195 21 E C 2.384 178.991 176.600 0.012 0.000 0.992 21 E CA 3.416 59.821 56.400 0.009 0.000 0.804 21 E CB -1.167 28.538 29.700 0.008 0.000 0.741 21 E HN 0.215 8.579 8.360 0.006 0.000 0.458 22 L N -0.250 120.981 121.223 0.013 0.000 2.056 22 L HA -0.264 4.087 4.340 0.018 0.000 0.207 22 L C 1.589 178.471 176.870 0.020 0.000 1.078 22 L CA 2.950 57.800 54.840 0.017 0.000 0.749 22 L CB -0.450 41.619 42.059 0.016 0.000 0.901 22 L HN -0.365 7.777 8.230 0.011 0.094 0.433 23 R N -1.423 119.087 120.500 0.016 0.000 2.081 23 R HA -0.420 3.932 4.340 0.020 0.000 0.235 23 R C 2.277 178.586 176.300 0.016 0.000 1.131 23 R CA 4.025 60.134 56.100 0.015 0.000 0.960 23 R CB -0.162 30.142 30.300 0.006 0.000 0.856 23 R HN 0.201 8.479 8.270 0.012 0.000 0.436 24 R N -3.270 117.238 120.500 0.013 0.000 2.115 24 R HA -0.192 4.155 4.340 0.010 0.000 0.226 24 R C 2.578 178.893 176.300 0.024 0.000 1.100 24 R CA 2.965 59.073 56.100 0.014 0.000 0.980 24 R CB -0.141 30.165 30.300 0.010 0.000 0.875 24 R HN -0.177 8.017 8.270 0.011 0.083 0.445 25 T N 2.002 116.572 114.554 0.026 0.000 2.777 25 T HA -0.314 4.052 4.350 0.028 0.000 0.266 25 T C 1.822 176.550 174.700 0.047 0.000 1.040 25 T CA 3.577 65.695 62.100 0.031 0.000 1.141 25 T CB -0.031 68.852 68.868 0.025 0.000 0.868 25 T HN -0.154 7.884 8.240 0.022 0.215 0.444 26 L N -1.825 119.431 121.223 0.056 0.000 2.201 26 L HA -0.255 4.135 4.340 0.083 0.000 0.212 26 L C 0.482 177.439 176.870 0.145 0.000 1.105 26 L CA 1.576 56.471 54.840 0.091 0.000 0.775 26 L CB 0.349 42.462 42.059 0.090 0.000 0.913 26 L HN -0.223 8.034 8.230 0.045 0.000 0.440 27 G N -3.418 105.439 108.800 0.094 0.000 2.147 27 G HA2 -0.347 3.639 3.960 0.044 0.000 0.244 27 G HA3 -0.347 3.701 3.960 0.147 0.000 0.244 27 G C -0.421 174.482 174.900 0.004 0.000 1.005 27 G CA -0.056 45.096 45.100 0.087 0.000 0.713 27 G HN -0.625 7.573 8.290 0.060 0.128 0.515 28 I N -5.926 114.629 120.570 -0.025 0.000 2.440 28 I HA 0.426 4.579 4.170 -0.383 -0.214 0.294 28 I C -1.201 174.838 176.117 -0.131 0.000 0.995 28 I CA -1.565 59.644 61.300 -0.153 0.000 1.306 28 I CB 1.065 39.033 38.000 -0.054 0.000 1.407 28 I HN -0.932 7.265 8.210 0.022 0.026 0.501 29 A N 4.254 126.965 122.820 -0.181 0.000 2.326 29 A HA 0.330 4.600 4.320 -0.084 0.000 0.303 29 A C -0.210 177.322 177.584 -0.086 0.000 1.164 29 A CA -1.325 50.642 52.037 -0.116 0.000 0.929 29 A CB 1.621 20.546 19.000 -0.125 0.000 1.363 29 A HN 0.671 9.069 8.150 -0.280 -0.416 0.498 30 E N -2.218 117.945 120.200 -0.061 0.000 2.365 30 E HA -0.053 4.274 4.350 -0.038 0.000 0.188 30 E C -0.632 175.942 176.600 -0.043 0.000 1.102 30 E CA 0.921 57.295 56.400 -0.043 0.000 0.927 30 E CB -0.483 29.198 29.700 -0.030 0.000 1.073 30 E HN 0.104 8.429 8.360 -0.057 0.000 0.467 31 K N -1.209 119.154 120.400 -0.061 0.000 2.932 31 K HA 0.188 4.486 4.320 -0.038 0.000 0.194 31 K C -1.307 175.249 176.600 -0.074 0.000 1.132 31 K CA -0.415 55.839 56.287 -0.054 0.000 1.071 31 K CB 0.850 33.321 32.500 -0.049 0.000 0.727 31 K HN -0.133 7.924 8.250 -0.083 0.142 0.441 32 D N 0.608 120.953 120.400 -0.092 0.000 2.541 32 D HA 0.361 4.923 4.640 -0.130 0.000 0.276 32 D C -1.282 175.001 176.300 -0.028 0.000 1.190 32 D CA -0.875 53.055 54.000 -0.117 0.000 1.095 32 D CB 2.959 43.618 40.800 -0.234 0.000 1.173 32 D HN -0.787 7.535 8.370 -0.079 0.000 0.604 33 A N -0.999 121.837 122.820 0.026 0.000 2.587 33 A HA 0.293 4.635 4.320 0.037 0.000 0.293 33 A C -2.543 175.100 177.584 0.100 0.000 1.087 33 A CA -0.190 51.885 52.037 0.063 0.000 0.692 33 A CB 2.354 21.398 19.000 0.072 0.000 1.291 33 A HN 0.021 8.193 8.150 0.037 0.000 0.407 34 L N -1.291 119.976 121.223 0.074 0.000 2.436 34 L HA 0.321 4.822 4.340 0.095 -0.103 0.268 34 L C -1.383 175.523 176.870 0.060 0.000 0.974 34 L CA -0.719 54.165 54.840 0.074 0.000 0.826 34 L CB 3.371 45.466 42.059 0.060 0.000 1.291 34 L HN -0.073 8.191 8.230 0.056 0.000 0.406 35 E N 4.323 124.557 120.200 0.057 0.000 2.130 35 E HA 0.228 4.611 4.350 0.055 0.000 0.284 35 E C -1.295 175.350 176.600 0.075 0.000 1.018 35 E CA -1.237 55.196 56.400 0.055 0.000 0.817 35 E CB 1.703 31.422 29.700 0.032 0.000 1.078 35 E HN 0.302 8.696 8.360 0.057 0.000 0.396 36 I N 6.918 127.539 120.570 0.086 0.000 2.297 36 I HA 0.263 4.602 4.170 0.091 -0.114 0.291 36 I C -0.398 175.815 176.117 0.159 0.000 1.033 36 I CA -0.547 60.810 61.300 0.096 0.000 1.253 36 I CB 0.062 38.097 38.000 0.059 0.000 1.396 36 I HN 0.520 8.776 8.210 0.076 0.000 0.476 37 Y N 10.005 130.309 120.300 0.006 0.000 2.675 37 Y HA 0.377 4.929 4.550 0.004 0.000 0.328 37 Y C -2.235 173.667 175.900 0.003 0.000 1.092 37 Y CA -1.318 56.784 58.100 0.004 0.000 1.190 37 Y CB 4.486 42.947 38.460 0.002 0.000 1.350 37 Y HN 0.707 9.107 8.280 0.201 0.000 0.525 38 V N 0.884 120.437 119.914 -0.602 0.000 2.808 38 V HA 0.571 4.759 4.120 -0.155 -0.161 0.308 38 V C -2.195 173.673 176.094 -0.377 0.000 1.099 38 V CA -1.611 60.472 62.300 -0.361 0.000 0.920 38 V CB 3.584 35.234 31.823 -0.289 0.000 1.014 38 V HN 0.151 7.318 8.190 -1.705 0.000 0.425 39 D N 8.438 128.759 120.400 -0.132 0.000 2.461 39 D HA 0.241 4.839 4.640 -0.069 0.000 0.240 39 D C -0.481 175.789 176.300 -0.050 0.000 1.094 39 D CA -1.353 52.614 54.000 -0.055 0.000 0.868 39 D CB 1.158 41.975 40.800 0.028 0.000 1.062 39 D HN 0.542 8.861 8.370 -0.084 0.000 0.530 40 D N 5.178 125.542 120.400 -0.061 0.000 4.516 40 D HA -0.389 4.226 4.640 -0.041 0.000 0.194 40 D C 0.060 176.330 176.300 -0.050 0.000 0.740 40 D CA 2.959 56.934 54.000 -0.043 0.000 1.703 40 D CB -0.916 39.871 40.800 -0.021 0.000 1.032 40 D HN 0.446 8.769 8.370 -0.079 0.000 0.438 41 E N -0.378 119.799 120.200 -0.039 0.000 2.846 41 E HA 0.138 4.462 4.350 -0.045 0.000 0.211 41 E C -1.760 174.821 176.600 -0.031 0.000 0.975 41 E CA -0.324 56.055 56.400 -0.036 0.000 1.211 41 E CB 2.211 31.897 29.700 -0.024 0.000 1.052 41 E HN 0.094 8.421 8.360 -0.030 0.015 0.487 42 K N -0.533 119.848 120.400 -0.032 0.000 2.259 42 K HA 0.349 4.660 4.320 -0.016 0.000 0.249 42 K C -1.616 174.970 176.600 -0.024 0.000 0.942 42 K CA -1.294 54.981 56.287 -0.019 0.000 0.816 42 K CB 2.364 34.860 32.500 -0.006 0.000 1.155 42 K HN -0.236 7.875 8.250 -0.039 0.116 0.428 43 I N 1.892 122.456 120.570 -0.011 0.000 2.352 43 I HA 0.069 4.336 4.170 -0.020 -0.109 0.290 43 I C -0.317 175.814 176.117 0.023 0.000 1.036 43 I CA -0.432 60.867 61.300 -0.003 0.000 1.336 43 I CB 0.205 38.206 38.000 0.003 0.000 1.407 43 I HN 0.388 8.595 8.210 -0.006 0.000 0.497 44 I N 8.518 129.117 120.570 0.048 0.000 2.307 44 I HA 0.169 4.378 4.170 0.066 0.000 0.287 44 I C -1.732 174.442 176.117 0.094 0.000 1.054 44 I CA -1.993 59.361 61.300 0.090 0.000 1.218 44 I CB -0.600 37.504 38.000 0.172 0.000 1.398 44 I HN 0.751 8.870 8.210 0.036 0.112 0.475 45 L N 8.733 129.993 121.223 0.063 0.000 2.257 45 L HA 0.287 4.795 4.340 0.065 -0.129 0.290 45 L C -0.605 176.294 176.870 0.049 0.000 1.044 45 L CA -0.657 54.217 54.840 0.056 0.000 0.810 45 L CB 1.110 43.194 42.059 0.043 0.000 1.193 45 L HN 0.436 8.697 8.230 0.051 0.000 0.425 46 K N 5.593 126.021 120.400 0.047 0.000 2.207 46 K HA 0.381 4.712 4.320 0.017 0.000 0.255 46 K C -0.932 175.687 176.600 0.033 0.000 0.941 46 K CA -1.430 54.872 56.287 0.025 0.000 0.825 46 K CB 2.178 34.680 32.500 0.003 0.000 1.119 46 K HN 0.678 8.963 8.250 0.058 0.000 0.430 47 K N 4.283 124.696 120.400 0.022 0.000 2.143 47 K HA -0.114 4.278 4.320 0.119 0.000 0.239 47 K C -0.074 176.557 176.600 0.052 0.000 1.048 47 K CA 0.301 56.627 56.287 0.065 0.000 0.867 47 K CB 0.255 32.778 32.500 0.039 0.000 1.088 47 K HN 0.286 8.536 8.250 -0.001 0.000 0.510 48 Y N -3.159 117.141 120.300 0.001 0.000 2.550 48 Y HA -0.248 4.338 4.550 0.000 -0.036 0.343 48 Y C -1.053 174.845 175.900 -0.004 0.000 1.245 48 Y CA -0.619 57.481 58.100 -0.000 0.000 1.462 48 Y CB 0.262 38.723 38.460 0.000 0.000 1.340 48 Y HN -0.016 8.595 8.280 0.551 0.000 0.604 49 K N 4.216 124.586 120.400 -0.049 0.000 2.263 49 K HA 0.258 4.441 4.320 -0.228 0.000 0.282 49 K C -1.525 175.019 176.600 -0.094 0.000 1.089 49 K CA -2.638 53.571 56.287 -0.130 0.000 0.907 49 K CB -0.117 32.357 32.500 -0.044 0.000 1.148 49 K HN 0.263 8.572 8.250 0.099 0.000 0.470 50 P HA -0.127 4.355 4.420 0.104 0.000 0.211 50 P C -0.032 177.268 177.300 0.000 0.000 1.179 50 P CA 1.373 64.433 63.100 -0.067 0.000 0.910 50 P CB 0.151 31.769 31.700 -0.136 0.000 0.785 51 N N -5.530 113.151 118.700 -0.033 0.000 2.708 51 N HA -0.240 4.485 4.740 -0.025 0.000 0.251 51 N C -1.098 174.413 175.510 0.001 0.000 1.123 51 N CA 0.871 53.912 53.050 -0.015 0.000 0.739 51 N CB -0.266 38.218 38.487 -0.005 0.000 1.113 51 N HN 0.213 8.553 8.380 -0.067 0.000 0.561 52 M N -2.142 117.462 119.600 0.007 0.000 2.426 52 M HA 0.182 4.667 4.480 0.009 0.000 0.289 52 M C -1.740 174.570 176.300 0.016 0.000 1.168 52 M CA -0.620 54.689 55.300 0.015 0.000 0.933 52 M CB 1.760 34.377 32.600 0.029 0.000 1.750 52 M HN -0.826 7.413 8.290 -0.001 0.050 0.494 53 T N 1.492 116.053 114.554 0.012 0.000 2.926 53 T HA -0.006 4.348 4.350 0.007 0.000 0.307 53 T C -0.229 174.484 174.700 0.022 0.000 1.059 53 T CA -0.374 61.733 62.100 0.012 0.000 1.122 53 T CB 0.395 69.267 68.868 0.007 0.000 0.972 53 T HN -0.019 8.226 8.240 0.009 0.000 0.545 54 C N 4.800 124.115 119.300 0.024 0.000 2.667 54 C HA -0.072 4.414 4.460 0.043 0.000 0.392 54 C C -0.400 174.603 174.990 0.022 0.000 1.332 54 C CA 0.897 59.933 59.018 0.031 0.000 1.594 54 C CB -2.531 25.229 27.740 0.033 0.000 2.345 54 C HN 0.263 8.504 8.230 0.018 0.000 0.594 55 Q N 0.000 119.813 119.800 0.022 0.000 2.315 55 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 55 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 55 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 55 Q HN 0.000 8.287 8.270 0.027 0.000 0.481