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 1zwv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEIKGRKTLA TPAVRRLAME NNIKLSEVVG SGKDGRILKE DILNYLEKQT DATA SEQUENCE LE 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 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 E N 0.731 120.936 120.200 0.009 0.000 2.373 2 E HA 0.094 4.449 4.350 0.010 0.000 0.267 2 E C -0.540 176.064 176.600 0.007 0.000 1.032 2 E CA -0.474 55.931 56.400 0.008 0.000 0.889 2 E CB 0.693 30.397 29.700 0.006 0.000 0.984 2 E HN -0.092 8.273 8.360 0.007 0.000 0.425 3 I N -1.502 119.072 120.570 0.007 0.000 2.474 3 I HA 0.348 4.521 4.170 0.004 0.000 0.294 3 I C -0.013 176.105 176.117 0.002 0.000 1.005 3 I CA -0.825 60.477 61.300 0.004 0.000 1.113 3 I CB 1.401 39.404 38.000 0.005 0.000 1.289 3 I HN -0.137 8.078 8.210 0.008 0.000 0.436 4 K N 5.671 126.071 120.400 0.000 0.000 2.624 4 K HA 0.280 4.599 4.320 -0.001 0.000 0.200 4 K C -1.072 175.526 176.600 -0.003 0.000 1.036 4 K CA -0.183 56.104 56.287 -0.001 0.000 1.029 4 K CB -1.316 31.183 32.500 -0.000 0.000 1.317 4 K HN 0.530 8.780 8.250 -0.000 0.000 0.555 5 G N 2.398 111.195 108.800 -0.005 0.000 1.885 5 G HA2 -0.063 3.893 3.960 -0.007 0.000 0.309 5 G HA3 -0.063 3.892 3.960 -0.008 0.000 0.309 5 G C -1.690 173.203 174.900 -0.011 0.000 1.751 5 G CA 0.617 45.712 45.100 -0.008 0.000 0.949 5 G HN -0.144 8.143 8.290 -0.005 0.000 0.564 6 R N 3.446 123.940 120.500 -0.010 0.000 3.235 6 R HA 0.055 4.386 4.340 -0.016 0.000 0.232 6 R C -0.803 175.488 176.300 -0.015 0.000 1.475 6 R CA -0.404 55.688 56.100 -0.013 0.000 1.405 6 R CB -0.644 29.650 30.300 -0.010 0.000 1.266 6 R HN 0.314 8.578 8.270 -0.008 0.000 0.650 7 K N 3.159 123.548 120.400 -0.019 0.000 2.435 7 K HA 0.270 4.579 4.320 -0.017 0.000 0.251 7 K C -1.895 174.689 176.600 -0.027 0.000 0.954 7 K CA -0.853 55.422 56.287 -0.020 0.000 0.820 7 K CB 2.813 35.303 32.500 -0.017 0.000 1.292 7 K HN -0.201 8.036 8.250 -0.021 0.000 0.436 8 T N 0.814 115.353 114.554 -0.026 0.000 3.047 8 T HA 0.205 4.532 4.350 -0.038 0.000 0.340 8 T C -2.031 172.654 174.700 -0.026 0.000 1.421 8 T CA -0.170 61.911 62.100 -0.032 0.000 1.090 8 T CB 2.159 71.005 68.868 -0.036 0.000 1.292 8 T HN 0.079 8.306 8.240 -0.021 0.000 0.480 9 L N 6.258 127.465 121.223 -0.027 0.000 2.401 9 L HA 0.255 4.584 4.340 -0.018 0.000 0.263 9 L C -2.018 174.840 176.870 -0.021 0.000 1.004 9 L CA -0.698 54.130 54.840 -0.021 0.000 0.881 9 L CB -0.566 41.482 42.059 -0.018 0.000 1.219 9 L HN 0.457 8.667 8.230 -0.033 0.000 0.441 10 A N 3.243 126.052 122.820 -0.019 0.000 2.522 10 A HA 0.162 4.474 4.320 -0.014 0.000 0.291 10 A C -1.310 176.266 177.584 -0.013 0.000 1.039 10 A CA -0.419 51.608 52.037 -0.017 0.000 0.643 10 A CB 1.754 20.741 19.000 -0.021 0.000 1.310 10 A HN 0.040 8.179 8.150 -0.017 0.000 0.436 11 T N -2.017 112.531 114.554 -0.011 0.000 2.855 11 T HA 0.073 4.419 4.350 -0.007 0.000 0.322 11 T C 0.834 175.529 174.700 -0.009 0.000 1.088 11 T CA -2.041 60.054 62.100 -0.008 0.000 1.104 11 T CB -0.796 68.069 68.868 -0.006 0.000 0.996 11 T HN 0.201 8.435 8.240 -0.010 0.000 0.549 12 P HA -0.068 4.347 4.420 -0.008 0.000 0.226 12 P C 0.358 177.655 177.300 -0.005 0.000 1.153 12 P CA 1.741 64.838 63.100 -0.007 0.000 0.777 12 P CB -0.057 31.640 31.700 -0.005 0.000 0.794 13 A N -2.671 120.146 122.820 -0.004 0.000 2.021 13 A HA 0.010 4.329 4.320 -0.002 0.000 0.216 13 A C 1.937 179.519 177.584 -0.003 0.000 1.163 13 A CA 2.295 54.331 52.037 -0.003 0.000 0.676 13 A CB -0.566 18.433 19.000 -0.001 0.000 0.818 13 A HN 0.225 8.318 8.150 -0.005 0.054 0.453 14 V N -0.462 119.449 119.914 -0.006 0.000 2.591 14 V HA -0.329 3.789 4.120 -0.004 0.000 0.249 14 V C 1.328 177.415 176.094 -0.011 0.000 1.053 14 V CA 2.267 64.562 62.300 -0.008 0.000 1.068 14 V CB -0.627 31.189 31.823 -0.012 0.000 0.689 14 V HN -0.717 7.363 8.190 -0.007 0.106 0.462 15 R N 0.228 120.721 120.500 -0.013 0.000 2.061 15 R HA -0.339 3.988 4.340 -0.022 0.000 0.230 15 R C 1.851 178.146 176.300 -0.009 0.000 1.140 15 R CA 3.711 59.802 56.100 -0.015 0.000 0.940 15 R CB -0.001 30.291 30.300 -0.014 0.000 0.839 15 R HN -0.709 7.554 8.270 -0.011 0.000 0.429 16 R N -1.884 118.614 120.500 -0.005 0.000 2.105 16 R HA -0.318 4.022 4.340 -0.001 0.000 0.239 16 R C 2.256 178.558 176.300 0.003 0.000 1.135 16 R CA 2.398 58.497 56.100 -0.001 0.000 0.967 16 R CB -1.216 29.084 30.300 -0.000 0.000 0.861 16 R HN -0.681 7.586 8.270 -0.005 0.000 0.442 17 L N -0.289 120.935 121.223 0.003 0.000 1.971 17 L HA -0.360 3.985 4.340 0.009 0.000 0.215 17 L C 2.067 178.946 176.870 0.013 0.000 1.072 17 L CA 3.062 57.907 54.840 0.008 0.000 0.758 17 L CB -0.478 41.585 42.059 0.008 0.000 0.889 17 L HN -0.614 7.598 8.230 0.000 0.018 0.433 18 A N -2.339 120.488 122.820 0.011 0.000 2.032 18 A HA -0.308 4.185 4.320 0.037 -0.150 0.221 18 A C 1.820 179.418 177.584 0.023 0.000 1.165 18 A CA 2.761 54.810 52.037 0.021 0.000 0.645 18 A CB -0.819 18.182 19.000 0.001 0.000 0.807 18 A HN -0.428 7.723 8.150 0.003 0.000 0.453 19 M N -2.471 117.137 119.600 0.013 0.000 2.229 19 M HA -0.253 4.236 4.480 0.015 0.000 0.264 19 M C 2.202 178.511 176.300 0.015 0.000 1.063 19 M CA 2.673 57.981 55.300 0.013 0.000 1.114 19 M CB -0.752 31.852 32.600 0.007 0.000 1.387 19 M HN -0.527 7.615 8.290 0.008 0.153 0.420 20 E N -1.154 119.055 120.200 0.015 0.000 2.265 20 E HA -0.271 4.086 4.350 0.012 0.000 0.196 20 E C 0.300 176.910 176.600 0.018 0.000 0.996 20 E CA 2.207 58.615 56.400 0.014 0.000 0.832 20 E CB -0.443 29.264 29.700 0.013 0.000 0.756 20 E HN 0.075 8.303 8.360 0.014 0.140 0.491 21 N N -4.761 113.954 118.700 0.025 0.000 2.234 21 N HA 0.157 4.911 4.740 0.023 0.000 0.227 21 N C -0.738 174.793 175.510 0.034 0.000 1.151 21 N CA -1.004 52.064 53.050 0.030 0.000 0.865 21 N CB 0.136 38.647 38.487 0.040 0.000 1.066 21 N HN -0.773 7.471 8.380 0.028 0.153 0.515 22 N N -1.900 116.818 118.700 0.030 0.000 2.708 22 N HA -0.416 4.339 4.740 0.025 0.000 0.255 22 N C -1.831 173.708 175.510 0.047 0.000 1.046 22 N CA 1.420 54.489 53.050 0.031 0.000 0.715 22 N CB -1.378 37.124 38.487 0.024 0.000 0.895 22 N HN -0.245 7.949 8.380 0.025 0.200 0.545 23 I N -2.797 117.805 120.570 0.054 0.000 2.607 23 I HA 0.143 4.369 4.170 0.092 0.000 0.290 23 I C -1.087 175.052 176.117 0.036 0.000 1.129 23 I CA -1.359 59.989 61.300 0.081 0.000 1.042 23 I CB 3.643 41.734 38.000 0.151 0.000 1.242 23 I HN 0.051 8.193 8.210 0.041 0.092 0.421 24 K N 6.405 126.818 120.400 0.022 0.000 2.400 24 K HA -0.016 4.297 4.320 -0.011 0.000 0.253 24 K C -0.400 176.160 176.600 -0.067 0.000 1.076 24 K CA 0.435 56.712 56.287 -0.018 0.000 0.887 24 K CB 0.627 33.117 32.500 -0.017 0.000 1.168 24 K HN 0.421 8.699 8.250 0.047 0.000 0.505 25 L N -2.655 118.522 121.223 -0.077 0.000 2.685 25 L HA 0.181 4.441 4.340 -0.134 0.000 0.235 25 L C 1.391 178.185 176.870 -0.127 0.000 1.070 25 L CA 0.898 55.675 54.840 -0.105 0.000 0.888 25 L CB 0.296 42.316 42.059 -0.065 0.000 1.203 25 L HN 0.277 8.474 8.230 -0.056 0.000 0.499 26 S N -0.999 114.644 115.700 -0.095 0.000 2.436 26 S HA -0.106 4.315 4.470 -0.082 0.000 0.228 26 S C 0.987 175.522 174.600 -0.108 0.000 1.014 26 S CA 2.110 60.260 58.200 -0.084 0.000 0.950 26 S CB -0.100 63.072 63.200 -0.048 0.000 0.784 26 S HN -0.382 7.885 8.310 -0.072 0.000 0.504 27 E N 0.187 120.309 120.200 -0.131 0.000 2.216 27 E HA -0.123 4.197 4.350 -0.050 0.000 0.192 27 E C -0.387 175.987 176.600 -0.377 0.000 0.988 27 E CA 0.646 56.972 56.400 -0.122 0.000 0.834 27 E CB 0.341 30.036 29.700 -0.009 0.000 0.772 27 E HN -0.309 7.954 8.360 -0.118 0.025 0.479 28 V N -2.277 117.236 119.914 -0.670 0.000 2.999 28 V HA -0.278 2.206 4.120 -2.728 0.000 0.307 28 V C -0.537 175.277 176.094 -0.466 0.000 1.084 28 V CA 0.718 62.344 62.300 -1.124 0.000 1.155 28 V CB 0.719 32.127 31.823 -0.692 0.000 0.975 28 V HN -0.703 7.087 8.190 -0.455 0.127 0.490 29 V N 4.927 124.688 119.914 -0.255 0.000 2.485 29 V HA -0.153 3.964 4.120 -0.005 0.000 0.287 29 V C -1.040 175.028 176.094 -0.044 0.000 1.022 29 V CA 0.838 63.127 62.300 -0.018 0.000 1.067 29 V CB -0.274 31.619 31.823 0.116 0.000 0.967 29 V HN 0.270 8.295 8.190 -0.275 0.000 0.479 30 G N 5.002 113.781 108.800 -0.035 0.000 2.340 30 G HA2 0.088 4.038 3.960 -0.017 0.000 0.299 30 G HA3 0.088 4.021 3.960 -0.045 0.000 0.299 30 G C -1.826 173.061 174.900 -0.023 0.000 1.291 30 G CA 0.436 45.518 45.100 -0.030 0.000 0.841 30 G HN -0.512 7.762 8.290 -0.027 0.000 0.500 31 S N -0.261 115.428 115.700 -0.020 0.000 2.549 31 S HA 0.077 4.539 4.470 -0.013 0.000 0.225 31 S C 1.029 175.618 174.600 -0.018 0.000 1.039 31 S CA -0.437 57.754 58.200 -0.015 0.000 0.942 31 S CB 1.108 64.303 63.200 -0.009 0.000 0.881 31 S HN 0.286 8.584 8.310 -0.020 0.000 0.503 32 G N 1.107 109.893 108.800 -0.023 0.000 2.296 32 G HA2 -0.342 3.603 3.960 -0.026 0.000 0.282 32 G HA3 -0.342 3.603 3.960 -0.025 0.000 0.282 32 G C -0.058 174.832 174.900 -0.016 0.000 1.014 32 G CA 1.323 46.410 45.100 -0.023 0.000 0.812 32 G HN 0.172 8.446 8.290 -0.026 0.000 0.508 33 K N -1.328 119.064 120.400 -0.013 0.000 2.057 33 K HA -0.150 4.164 4.320 -0.010 0.000 0.209 33 K C -0.362 176.232 176.600 -0.009 0.000 1.028 33 K CA 1.017 57.298 56.287 -0.010 0.000 0.950 33 K CB 0.424 32.919 32.500 -0.008 0.000 0.784 33 K HN -0.031 8.176 8.250 -0.014 0.034 0.448 34 D N -3.566 116.828 120.400 -0.009 0.000 2.739 34 D HA 0.029 4.665 4.640 -0.008 0.000 0.335 34 D C -0.594 175.701 176.300 -0.008 0.000 1.216 34 D CA -0.942 53.054 54.000 -0.008 0.000 0.808 34 D CB 0.001 40.797 40.800 -0.006 0.000 1.121 34 D HN -0.484 7.881 8.370 -0.009 0.000 0.499 35 G N 0.293 109.087 108.800 -0.011 0.000 2.136 35 G HA2 -0.329 3.724 3.960 -0.013 0.000 0.242 35 G HA3 -0.329 3.626 3.960 -0.009 0.000 0.242 35 G C -0.631 174.262 174.900 -0.012 0.000 0.989 35 G CA 0.259 45.352 45.100 -0.011 0.000 0.682 35 G HN -0.187 8.096 8.290 -0.012 0.000 0.522 36 R N -1.095 119.398 120.500 -0.013 0.000 2.103 36 R HA -0.297 4.038 4.340 -0.008 0.000 0.242 36 R C 0.728 177.019 176.300 -0.015 0.000 1.142 36 R CA 1.743 57.836 56.100 -0.012 0.000 0.960 36 R CB -0.016 30.276 30.300 -0.012 0.000 0.858 36 R HN -0.127 8.098 8.270 -0.013 0.037 0.439 37 I N -0.673 119.883 120.570 -0.023 0.000 2.593 37 I HA -0.274 4.023 4.170 -0.031 -0.146 0.304 37 I C -0.444 175.660 176.117 -0.022 0.000 1.176 37 I CA 0.822 62.104 61.300 -0.031 0.000 1.533 37 I CB -2.259 35.712 38.000 -0.049 0.000 1.492 37 I HN -0.623 7.566 8.210 -0.025 0.007 0.704 38 L N 6.331 127.547 121.223 -0.012 0.000 2.421 38 L HA 0.309 4.644 4.340 -0.008 0.000 0.267 38 L C 1.060 177.930 176.870 -0.000 0.000 1.036 38 L CA -1.556 53.281 54.840 -0.006 0.000 0.829 38 L CB 1.957 44.014 42.059 -0.002 0.000 1.437 38 L HN -0.393 7.994 8.230 -0.010 -0.162 0.488 39 K N 1.015 121.417 120.400 0.004 0.000 2.113 39 K HA -0.404 3.922 4.320 0.011 0.000 0.208 39 K C 1.450 178.060 176.600 0.018 0.000 1.047 39 K CA 3.661 59.954 56.287 0.010 0.000 0.928 39 K CB -0.381 32.124 32.500 0.009 0.000 0.716 39 K HN 0.409 8.660 8.250 0.002 0.000 0.446 40 E N -4.382 115.827 120.200 0.015 0.000 2.153 40 E HA -0.276 4.087 4.350 0.021 0.000 0.194 40 E C 2.274 178.892 176.600 0.031 0.000 0.988 40 E CA 2.765 59.177 56.400 0.020 0.000 0.811 40 E CB -0.839 28.870 29.700 0.015 0.000 0.746 40 E HN 0.518 8.869 8.360 0.010 0.016 0.466 41 D N 0.257 120.673 120.400 0.027 0.000 2.183 41 D HA -0.096 4.575 4.640 0.052 0.000 0.205 41 D C 2.183 178.523 176.300 0.067 0.000 0.962 41 D CA 2.603 56.625 54.000 0.038 0.000 0.849 41 D CB 0.325 41.128 40.800 0.005 0.000 0.978 41 D HN -0.340 7.895 8.370 0.016 0.145 0.488 42 I N 0.765 121.362 120.570 0.045 0.000 2.193 42 I HA -0.423 3.794 4.170 0.078 0.000 0.240 42 I C 1.514 177.694 176.117 0.105 0.000 1.084 42 I CA 1.967 63.308 61.300 0.069 0.000 1.365 42 I CB -0.671 37.348 38.000 0.031 0.000 1.064 42 I HN -0.133 8.012 8.210 0.025 0.080 0.410 43 L N -1.113 120.149 121.223 0.065 0.000 2.079 43 L HA -0.465 3.906 4.340 0.052 0.000 0.210 43 L C 1.977 178.882 176.870 0.059 0.000 1.081 43 L CA 3.820 58.692 54.840 0.053 0.000 0.752 43 L CB -0.258 41.821 42.059 0.033 0.000 0.896 43 L HN 0.521 8.673 8.230 0.047 0.106 0.433 44 N N -2.640 116.103 118.700 0.071 0.000 2.354 44 N HA -0.263 4.499 4.740 0.037 0.000 0.179 44 N C 1.623 177.184 175.510 0.086 0.000 1.021 44 N CA 2.776 55.864 53.050 0.064 0.000 0.887 44 N CB 0.100 38.624 38.487 0.061 0.000 0.974 44 N HN -0.630 7.777 8.380 0.073 0.017 0.437 45 Y N 1.400 121.700 120.300 -0.000 0.000 2.176 45 Y HA -0.327 4.223 4.550 -0.000 0.000 0.291 45 Y C 0.954 176.854 175.900 -0.000 0.000 1.122 45 Y CA 3.228 61.328 58.100 -0.000 0.000 1.128 45 Y CB 0.186 38.646 38.460 -0.000 0.000 1.005 45 Y HN -0.916 7.355 8.280 0.225 0.144 0.509 46 L N -5.227 116.077 121.223 0.135 0.000 2.129 46 L HA -0.352 4.014 4.340 0.043 0.000 0.212 46 L C 1.657 178.503 176.870 -0.041 0.000 1.087 46 L CA 2.709 57.576 54.840 0.045 0.000 0.757 46 L CB -0.383 41.721 42.059 0.075 0.000 0.896 46 L HN 0.176 8.542 8.230 0.228 0.000 0.434 47 E N -3.993 116.187 120.200 -0.034 0.000 2.086 47 E HA -0.101 4.227 4.350 -0.037 0.000 0.190 47 E C -0.093 176.458 176.600 -0.083 0.000 0.975 47 E CA 0.993 57.367 56.400 -0.043 0.000 0.813 47 E CB 0.615 30.305 29.700 -0.018 0.000 0.768 47 E HN -0.706 7.626 8.360 -0.002 0.027 0.457 48 K N 0.666 120.994 120.400 -0.120 0.000 2.402 48 K HA -0.163 4.098 4.320 -0.098 0.000 0.285 48 K C -0.633 175.835 176.600 -0.221 0.000 1.054 48 K CA -0.246 55.951 56.287 -0.150 0.000 1.001 48 K CB -0.287 32.126 32.500 -0.145 0.000 0.946 48 K HN -0.666 7.443 8.250 -0.105 0.078 0.473 49 Q N 6.100 125.813 119.800 -0.145 0.000 2.361 49 Q HA 0.065 4.304 4.340 -0.169 0.000 0.250 49 Q C 0.198 176.123 176.000 -0.125 0.000 1.023 49 Q CA 0.194 55.916 55.803 -0.135 0.000 0.915 49 Q CB 0.505 29.194 28.738 -0.082 0.000 1.238 49 Q HN 0.393 8.600 8.270 -0.104 0.000 0.451 50 T N 6.428 120.889 114.554 -0.156 0.000 3.379 50 T HA 0.049 4.353 4.350 -0.077 0.000 0.274 50 T C -1.142 173.524 174.700 -0.056 0.000 1.555 50 T CA -0.742 61.298 62.100 -0.100 0.000 1.297 50 T CB -0.174 68.630 68.868 -0.107 0.000 1.132 50 T HN 0.407 8.521 8.240 -0.210 0.000 0.722 51 L N 6.293 127.489 121.223 -0.046 0.000 2.611 51 L HA 0.369 4.697 4.340 -0.019 0.000 0.263 51 L C -2.033 174.824 176.870 -0.023 0.000 0.969 51 L CA 1.145 55.968 54.840 -0.028 0.000 0.894 51 L CB 0.928 42.971 42.059 -0.028 0.000 1.229 51 L HN -0.349 7.794 8.230 -0.052 0.056 0.416 52 E N 0.000 120.191 120.200 -0.015 0.000 2.725 52 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 52 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 52 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 52 E HN 0.000 8.352 8.360 -0.013 0.000 0.440