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 1vq6_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 -0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 K N 1.582 121.981 120.400 -0.001 0.000 2.367 2 K HA 0.297 4.617 4.320 -0.000 0.000 0.263 2 K C 0.091 176.691 176.600 -0.001 0.000 1.000 2 K CA -0.659 55.627 56.287 -0.002 0.000 0.891 2 K CB 2.208 34.707 32.500 -0.002 0.000 1.117 2 K HN 0.804 nan 8.250 nan 0.000 0.443 3 K N 0.226 120.625 120.400 -0.002 0.000 2.098 3 K HA 0.355 4.675 4.320 -0.000 0.000 0.261 3 K C 0.236 176.835 176.600 -0.001 0.000 0.987 3 K CA -0.538 55.748 56.287 -0.001 0.000 0.916 3 K CB 1.178 33.677 32.500 -0.001 0.000 1.039 3 K HN 0.476 nan 8.250 nan 0.000 0.455 4 S N 0.841 116.542 115.700 0.000 0.000 2.686 4 S HA 0.107 4.577 4.470 -0.000 0.000 0.270 4 S C 1.025 175.625 174.600 0.000 0.000 1.194 4 S CA -0.627 57.573 58.200 0.000 0.000 0.990 4 S CB 1.392 64.593 63.200 0.001 0.000 1.029 4 S HN 0.862 nan 8.310 nan 0.000 0.560 5 K N 0.002 120.403 120.400 0.000 0.000 2.097 5 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 5 K C 2.103 178.704 176.600 0.001 0.000 1.049 5 K CA 1.267 57.555 56.287 0.000 0.000 0.933 5 K CB -0.797 31.703 32.500 0.001 0.000 0.717 5 K HN 0.722 nan 8.250 nan 0.000 0.442 6 A N 0.276 123.098 122.820 0.002 0.000 1.872 6 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 6 A C 2.177 179.763 177.584 0.004 0.000 1.187 6 A CA 1.861 53.900 52.037 0.003 0.000 0.614 6 A CB -0.921 18.081 19.000 0.003 0.000 0.826 6 A HN 0.353 nan 8.150 nan 0.000 0.442 7 T N -0.277 114.279 114.554 0.003 0.000 2.684 7 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 7 T C 1.998 176.701 174.700 0.004 0.000 1.036 7 T CA 1.871 63.974 62.100 0.004 0.000 1.148 7 T CB -0.208 68.662 68.868 0.004 0.000 0.863 7 T HN 0.561 nan 8.240 nan 0.000 0.436 8 K N 0.751 121.152 120.400 0.002 0.000 2.103 8 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 8 K C 2.226 178.827 176.600 0.002 0.000 1.048 8 K CA 1.305 57.593 56.287 0.000 0.000 0.930 8 K CB -0.001 32.498 32.500 -0.001 0.000 0.716 8 K HN 0.275 nan 8.250 nan 0.000 0.444 9 K N -0.020 120.382 120.400 0.003 0.000 2.057 9 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 9 K C 2.240 178.844 176.600 0.006 0.000 1.050 9 K CA 1.326 57.616 56.287 0.005 0.000 0.935 9 K CB -0.078 32.425 32.500 0.005 0.000 0.715 9 K HN 0.139 nan 8.250 nan 0.000 0.439 10 R N 0.834 121.338 120.500 0.007 0.000 2.075 10 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 10 R C 2.405 178.711 176.300 0.010 0.000 1.126 10 R CA 1.000 57.105 56.100 0.009 0.000 0.963 10 R CB -0.410 29.896 30.300 0.009 0.000 0.858 10 R HN 0.146 nan 8.270 nan 0.000 0.435 11 L N 0.337 121.565 121.223 0.009 0.000 2.046 11 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 11 L C 2.727 179.603 176.870 0.009 0.000 1.077 11 L CA 1.249 56.095 54.840 0.010 0.000 0.747 11 L CB -0.659 41.404 42.059 0.006 0.000 0.896 11 L HN 0.255 nan 8.230 nan 0.000 0.432 12 A N 0.167 122.991 122.820 0.006 0.000 1.883 12 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 12 A C 2.407 179.997 177.584 0.010 0.000 1.186 12 A CA 2.191 54.232 52.037 0.006 0.000 0.624 12 A CB -0.506 18.497 19.000 0.005 0.000 0.822 12 A HN 0.345 nan 8.150 nan 0.000 0.444 13 K N -0.409 119.998 120.400 0.011 0.000 2.026 13 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 13 K C 1.944 178.554 176.600 0.016 0.000 1.048 13 K CA 1.462 57.757 56.287 0.013 0.000 0.929 13 K CB -0.341 32.166 32.500 0.013 0.000 0.713 13 K HN 0.467 nan 8.250 nan 0.000 0.439 14 L N 0.921 122.154 121.223 0.018 0.000 2.079 14 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 14 L C 2.287 179.173 176.870 0.026 0.000 1.081 14 L CA 1.690 56.544 54.840 0.022 0.000 0.752 14 L CB -0.513 41.561 42.059 0.024 0.000 0.896 14 L HN 0.374 nan 8.230 nan 0.000 0.433 15 D N -0.172 120.242 120.400 0.023 0.000 2.144 15 D HA -0.229 4.411 4.640 -0.000 0.000 0.199 15 D C 1.909 178.223 176.300 0.023 0.000 0.984 15 D CA 1.486 55.501 54.000 0.024 0.000 0.834 15 D CB -0.041 40.768 40.800 0.015 0.000 0.955 15 D HN 0.260 nan 8.370 nan 0.000 0.465 16 N N -0.764 117.947 118.700 0.019 0.000 2.106 16 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 16 N C 1.753 177.273 175.510 0.017 0.000 1.029 16 N CA 0.609 53.669 53.050 0.017 0.000 0.848 16 N CB 0.005 38.502 38.487 0.016 0.000 1.007 16 N HN 0.239 nan 8.380 nan 0.000 0.423 17 Q N 0.185 119.995 119.800 0.017 0.000 2.368 17 Q HA -0.103 4.237 4.340 -0.000 0.000 0.210 17 Q C 0.803 176.811 176.000 0.014 0.000 0.982 17 Q CA 0.742 56.554 55.803 0.014 0.000 0.884 17 Q CB -0.280 28.468 28.738 0.017 0.000 0.933 17 Q HN 0.457 nan 8.270 nan 0.000 0.460 18 N N 0.872 119.586 118.700 0.022 0.000 2.421 18 N HA -0.023 4.717 4.740 -0.000 0.000 0.201 18 N C -0.267 175.258 175.510 0.024 0.000 1.198 18 N CA -0.348 52.720 53.050 0.030 0.000 0.838 18 N CB 0.411 38.926 38.487 0.047 0.000 1.011 18 N HN 0.139 nan 8.380 nan 0.000 0.463 19 S N -0.757 114.949 115.700 0.011 0.000 2.738 19 S HA 0.363 4.833 4.470 -0.000 0.000 0.284 19 S C 0.086 174.677 174.600 -0.015 0.000 1.146 19 S CA -0.856 57.347 58.200 0.005 0.000 0.997 19 S CB 2.185 65.388 63.200 0.006 0.000 1.081 19 S HN 0.216 nan 8.310 nan 0.000 0.553 20 R N -0.511 119.975 120.500 -0.024 0.000 2.607 20 R HA 0.573 4.913 4.340 -0.000 0.000 0.261 20 R C -1.099 175.150 176.300 -0.086 0.000 1.051 20 R CA -0.820 55.249 56.100 -0.051 0.000 1.110 20 R CB 0.826 31.099 30.300 -0.043 0.000 1.158 20 R HN 0.599 nan 8.270 nan 0.000 0.543 21 V N 4.768 124.610 119.914 -0.119 0.000 2.421 21 V HA 0.127 4.247 4.120 -0.000 0.000 0.271 21 V C -1.718 174.247 176.094 -0.214 0.000 1.031 21 V CA -1.121 61.070 62.300 -0.181 0.000 1.032 21 V CB 0.224 31.935 31.823 -0.186 0.000 1.009 21 V HN 0.803 nan 8.190 nan 0.000 0.477 22 P HA 0.008 nan 4.420 nan 0.000 0.265 22 P C 0.826 177.923 177.300 -0.338 0.000 1.187 22 P CA 0.260 63.174 63.100 -0.311 0.000 0.766 22 P CB 0.885 32.317 31.700 -0.447 0.000 0.820 23 A N 4.861 127.609 122.820 -0.121 0.000 1.917 23 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 23 A C 2.021 179.601 177.584 -0.007 0.000 1.182 23 A CA 1.888 53.902 52.037 -0.039 0.000 0.633 23 A CB -1.701 17.329 19.000 0.049 0.000 0.819 23 A HN 0.856 nan 8.150 nan 0.000 0.448 24 W N -0.228 121.070 121.300 -0.003 0.000 2.421 24 W HA -0.038 4.622 4.660 -0.000 0.000 0.270 24 W C 1.220 177.737 176.519 -0.003 0.000 1.233 24 W CA 1.230 58.574 57.345 -0.002 0.000 1.226 24 W CB -1.163 28.296 29.460 -0.002 0.000 1.121 24 W HN 0.137 nan 8.180 nan 0.000 0.579 25 V N 2.110 121.721 119.914 -0.504 0.000 2.548 25 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 25 V C 2.752 178.746 176.094 -0.166 0.000 1.055 25 V CA 1.718 63.745 62.300 -0.455 0.000 1.065 25 V CB -0.659 30.751 31.823 -0.688 0.000 0.681 25 V HN 0.031 nan 8.190 nan 0.000 0.462 26 M N -0.416 119.104 119.600 -0.134 0.000 2.117 26 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 26 M C 2.168 178.460 176.300 -0.012 0.000 1.065 26 M CA 1.894 57.154 55.300 -0.067 0.000 1.114 26 M CB -1.048 31.518 32.600 -0.056 0.000 1.361 26 M HN 0.300 nan 8.290 nan 0.000 0.408 27 L N -0.514 120.726 121.223 0.028 0.000 2.044 27 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 27 L C 2.504 179.414 176.870 0.067 0.000 1.075 27 L CA 1.034 55.907 54.840 0.055 0.000 0.747 27 L CB -0.849 41.261 42.059 0.086 0.000 0.903 27 L HN 0.291 nan 8.230 nan 0.000 0.435 28 K N 0.399 120.864 120.400 0.108 0.000 2.281 28 K HA -0.170 4.150 4.320 -0.000 0.000 0.203 28 K C 1.458 178.097 176.600 0.065 0.000 1.046 28 K CA 1.724 58.084 56.287 0.120 0.000 0.938 28 K CB 0.034 32.668 32.500 0.223 0.000 0.737 28 K HN 0.444 nan 8.250 nan 0.000 0.458 29 T N -2.751 111.821 114.554 0.030 0.000 3.145 29 T HA 0.108 4.458 4.350 -0.000 0.000 0.281 29 T C -0.281 174.423 174.700 0.007 0.000 1.003 29 T CA -0.214 61.894 62.100 0.012 0.000 0.901 29 T CB 0.155 69.016 68.868 -0.012 0.000 1.112 29 T HN 0.177 nan 8.240 nan 0.000 0.535 30 D N 2.233 122.642 120.400 0.013 0.000 2.792 30 D HA -0.191 4.449 4.640 -0.000 0.000 0.231 30 D C 0.318 176.618 176.300 0.001 0.000 1.160 30 D CA 1.266 55.272 54.000 0.010 0.000 0.697 30 D CB -0.899 39.907 40.800 0.012 0.000 1.070 30 D HN 0.766 nan 8.370 nan 0.000 0.426 36 N N 2.260 120.772 118.700 -0.313 0.000 2.589 36 N HA 0.118 4.858 4.740 -0.000 0.000 0.232 36 N C -0.367 175.035 175.510 -0.180 0.000 1.015 36 N CA -0.091 52.822 53.050 -0.227 0.000 0.931 36 N CB 0.503 38.924 38.487 -0.111 0.000 1.150 36 N HN 0.630 nan 8.380 nan 0.000 0.512 37 H N 1.628 120.688 119.070 -0.016 0.000 2.611 37 H HA 0.105 4.661 4.556 0.000 0.000 0.283 37 H C 0.185 175.509 175.328 -0.007 0.000 1.075 37 H CA 0.590 56.631 56.048 -0.012 0.000 1.184 37 H CB 0.493 30.247 29.762 -0.013 0.000 1.294 37 H HN 0.308 nan 8.280 nan 0.000 0.619 38 K N 0.844 121.284 120.400 0.067 0.000 2.972 38 K HA 0.182 4.502 4.320 -0.000 0.000 0.209 38 K C -0.368 176.253 176.600 0.034 0.000 1.128 38 K CA -0.258 56.058 56.287 0.049 0.000 1.024 38 K CB 0.885 33.407 32.500 0.037 0.000 0.754 38 K HN 0.153 nan 8.250 nan 0.000 0.454 39 R N 1.877 122.397 120.500 0.033 0.000 2.248 39 R HA 0.159 4.499 4.340 -0.000 0.000 0.337 39 R C -0.086 176.244 176.300 0.051 0.000 1.085 39 R CA -0.037 56.084 56.100 0.036 0.000 0.934 39 R CB 0.512 30.825 30.300 0.023 0.000 1.034 39 R HN 0.017 nan 8.270 nan 0.000 0.465 40 R N 2.714 123.253 120.500 0.064 0.000 2.288 40 R HA 0.113 4.453 4.340 -0.000 0.000 0.326 40 R C -0.973 175.394 176.300 0.111 0.000 0.959 40 R CA -0.788 55.355 56.100 0.071 0.000 0.834 40 R CB 0.572 30.904 30.300 0.054 0.000 1.157 40 R HN 0.523 nan 8.270 nan 0.000 0.470 41 H N 4.798 123.859 119.070 -0.015 0.000 2.610 41 H HA 0.030 4.586 4.556 -0.000 0.000 0.336 41 H C 1.019 176.312 175.328 -0.058 0.000 1.087 41 H CA -0.217 55.798 56.048 -0.054 0.000 1.405 41 H CB 0.622 30.276 29.762 -0.180 0.000 1.460 41 H HN 0.719 nan 8.280 nan 0.000 0.538 42 W N 4.610 125.625 121.300 -0.475 0.000 2.350 42 W HA -0.164 4.496 4.660 0.000 0.000 0.289 42 W C 1.132 177.517 176.519 -0.224 0.000 1.215 42 W CA 0.908 58.068 57.345 -0.308 0.000 1.236 42 W CB -0.417 28.861 29.460 -0.304 0.000 1.130 42 W HN 0.563 nan 8.180 nan 0.000 0.541 43 R N 0.254 120.070 120.500 -1.140 0.000 2.039 43 R HA 0.040 4.380 4.340 -0.000 0.000 0.218 43 R C 2.705 178.845 176.300 -0.267 0.000 1.220 43 R CA 0.359 55.997 56.100 -0.770 0.000 0.993 43 R CB -0.324 29.243 30.300 -1.222 0.000 0.881 43 R HN -0.266 nan 8.270 nan 0.000 0.450 44 R N 0.987 121.425 120.500 -0.103 0.000 2.200 44 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 44 R C 0.326 176.605 176.300 -0.035 0.000 1.127 44 R CA 0.758 56.825 56.100 -0.056 0.000 0.989 44 R CB -0.652 29.613 30.300 -0.059 0.000 0.869 44 R HN 0.324 nan 8.270 nan 0.000 0.459 45 N N 0.374 119.061 118.700 -0.022 0.000 2.563 45 N HA 0.119 4.859 4.740 -0.000 0.000 0.288 45 N C -0.990 174.519 175.510 -0.001 0.000 1.246 45 N CA -0.366 52.683 53.050 -0.002 0.000 0.946 45 N CB 1.410 39.911 38.487 0.025 0.000 1.213 45 N HN -0.065 nan 8.380 nan 0.000 0.578 46 D N -0.118 120.288 120.400 0.011 0.000 2.934 46 D HA 0.211 4.851 4.640 -0.000 0.000 0.230 46 D C -0.945 175.367 176.300 0.020 0.000 1.204 46 D CA -0.235 53.775 54.000 0.016 0.000 0.873 46 D CB 1.956 42.762 40.800 0.010 0.000 1.645 46 D HN 0.519 nan 8.370 nan 0.000 0.502 47 T N 0.538 115.107 114.554 0.025 0.000 2.944 47 T HA 0.482 4.832 4.350 -0.000 0.000 0.284 47 T C 0.274 174.985 174.700 0.018 0.000 1.010 47 T CA -0.653 61.461 62.100 0.023 0.000 1.025 47 T CB 1.661 70.546 68.868 0.027 0.000 1.079 47 T HN 0.135 nan 8.240 nan 0.000 0.516 48 D N 0.562 120.971 120.400 0.016 0.000 2.380 48 D HA 0.393 5.033 4.640 -0.000 0.000 0.254 48 D C 0.503 176.811 176.300 0.012 0.000 1.288 48 D CA 0.227 54.235 54.000 0.013 0.000 1.008 48 D CB -0.000 40.806 40.800 0.011 0.000 1.099 48 D HN 0.892 nan 8.370 nan 0.000 0.537 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.009 0.000 0.976 49 E CB 0.000 29.706 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440