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 1w2b_1_1 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD EXXXRNHKRR 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 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 K N 2.158 122.556 120.400 -0.005 0.000 2.316 2 K HA 0.232 4.552 4.320 -0.000 0.000 0.289 2 K C 0.681 177.279 176.600 -0.004 0.000 1.070 2 K CA -0.377 55.907 56.287 -0.005 0.000 0.928 2 K CB 1.735 34.233 32.500 -0.004 0.000 1.039 2 K HN 0.813 nan 8.250 nan 0.000 0.480 3 K N -0.096 120.301 120.400 -0.005 0.000 2.109 3 K HA 0.431 4.751 4.320 -0.000 0.000 0.243 3 K C -0.057 176.541 176.600 -0.003 0.000 1.006 3 K CA -0.691 55.594 56.287 -0.004 0.000 0.917 3 K CB 0.986 33.483 32.500 -0.005 0.000 1.081 3 K HN 0.476 nan 8.250 nan 0.000 0.468 4 S N -0.693 115.006 115.700 -0.002 0.000 2.648 4 S HA 0.192 4.662 4.470 -0.000 0.000 0.305 4 S C 0.822 175.422 174.600 -0.001 0.000 1.094 4 S CA -0.931 57.268 58.200 -0.001 0.000 0.983 4 S CB 1.895 65.094 63.200 -0.000 0.000 1.101 4 S HN 0.862 nan 8.310 nan 0.000 0.514 5 K N 0.852 121.251 120.400 -0.001 0.000 2.015 5 K HA -0.225 4.095 4.320 -0.000 0.000 0.216 5 K C 2.178 178.779 176.600 0.001 0.000 1.052 5 K CA 1.860 58.147 56.287 -0.000 0.000 0.937 5 K CB -1.043 31.457 32.500 -0.000 0.000 0.719 5 K HN 0.772 nan 8.250 nan 0.000 0.446 6 A N 0.595 123.416 122.820 0.001 0.000 1.892 6 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 6 A C 2.273 179.859 177.584 0.003 0.000 1.188 6 A CA 2.490 54.528 52.037 0.002 0.000 0.631 6 A CB -1.263 17.739 19.000 0.003 0.000 0.822 6 A HN 0.552 nan 8.150 nan 0.000 0.447 7 T N -0.544 114.011 114.554 0.002 0.000 2.622 7 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 7 T C 1.990 176.691 174.700 0.002 0.000 1.047 7 T CA 1.784 63.885 62.100 0.002 0.000 1.159 7 T CB -0.260 68.609 68.868 0.002 0.000 0.863 7 T HN 0.609 nan 8.240 nan 0.000 0.422 8 K N 0.999 121.399 120.400 0.000 0.000 2.059 8 K HA -0.222 4.098 4.320 -0.000 0.000 0.212 8 K C 2.303 178.904 176.600 0.001 0.000 1.050 8 K CA 1.673 57.959 56.287 -0.001 0.000 0.927 8 K CB -0.117 32.381 32.500 -0.003 0.000 0.714 8 K HN 0.188 nan 8.250 nan 0.000 0.447 9 K N -0.058 120.344 120.400 0.002 0.000 2.113 9 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 9 K C 2.277 178.880 176.600 0.006 0.000 1.047 9 K CA 1.743 58.032 56.287 0.004 0.000 0.928 9 K CB -0.046 32.457 32.500 0.004 0.000 0.716 9 K HN 0.224 nan 8.250 nan 0.000 0.446 10 R N 0.431 120.934 120.500 0.006 0.000 2.057 10 R HA -0.018 4.322 4.340 -0.000 0.000 0.229 10 R C 2.441 178.746 176.300 0.009 0.000 1.136 10 R CA 0.897 57.002 56.100 0.008 0.000 0.952 10 R CB -0.518 29.786 30.300 0.008 0.000 0.848 10 R HN 0.130 nan 8.270 nan 0.000 0.430 11 L N 0.834 122.062 121.223 0.007 0.000 2.103 11 L HA -0.299 4.041 4.340 -0.000 0.000 0.215 11 L C 2.708 179.583 176.870 0.008 0.000 1.080 11 L CA 1.499 56.343 54.840 0.008 0.000 0.764 11 L CB -0.677 41.383 42.059 0.003 0.000 0.890 11 L HN 0.318 nan 8.230 nan 0.000 0.435 12 A N 0.031 122.855 122.820 0.006 0.000 1.851 12 A HA -0.293 4.027 4.320 -0.000 0.000 0.216 12 A C 2.371 179.963 177.584 0.012 0.000 1.195 12 A CA 2.198 54.239 52.037 0.007 0.000 0.622 12 A CB -0.553 18.450 19.000 0.006 0.000 0.831 12 A HN 0.376 nan 8.150 nan 0.000 0.444 13 K N -0.365 120.042 120.400 0.013 0.000 2.001 13 K HA -0.160 4.160 4.320 -0.000 0.000 0.214 13 K C 1.984 178.595 176.600 0.018 0.000 1.050 13 K CA 1.722 58.018 56.287 0.015 0.000 0.934 13 K CB -0.472 32.037 32.500 0.014 0.000 0.718 13 K HN 0.424 nan 8.250 nan 0.000 0.443 14 L N 1.049 122.282 121.223 0.018 0.000 2.011 14 L HA -0.326 4.014 4.340 -0.000 0.000 0.225 14 L C 2.502 179.387 176.870 0.025 0.000 1.084 14 L CA 2.083 56.936 54.840 0.021 0.000 0.791 14 L CB -0.726 41.346 42.059 0.021 0.000 0.898 14 L HN 0.484 nan 8.230 nan 0.000 0.440 15 D N -0.438 119.975 120.400 0.023 0.000 2.149 15 D HA -0.232 4.408 4.640 -0.000 0.000 0.198 15 D C 1.861 178.177 176.300 0.026 0.000 0.990 15 D CA 1.729 55.744 54.000 0.025 0.000 0.839 15 D CB -0.145 40.666 40.800 0.017 0.000 0.948 15 D HN 0.304 nan 8.370 nan 0.000 0.460 16 N N -0.819 117.894 118.700 0.022 0.000 2.084 16 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 16 N C 1.744 177.269 175.510 0.024 0.000 1.030 16 N CA 0.758 53.822 53.050 0.023 0.000 0.849 16 N CB 0.004 38.504 38.487 0.022 0.000 1.012 16 N HN 0.281 nan 8.380 nan 0.000 0.423 17 Q N 0.139 119.953 119.800 0.023 0.000 2.368 17 Q HA -0.116 4.224 4.340 -0.000 0.000 0.210 17 Q C 0.770 176.783 176.000 0.022 0.000 0.982 17 Q CA 0.660 56.476 55.803 0.022 0.000 0.884 17 Q CB -0.341 28.410 28.738 0.022 0.000 0.933 17 Q HN 0.459 nan 8.270 nan 0.000 0.460 18 N N 1.116 119.833 118.700 0.028 0.000 2.413 18 N HA -0.022 4.718 4.740 -0.000 0.000 0.207 18 N C -0.524 175.005 175.510 0.031 0.000 1.206 18 N CA -0.355 52.715 53.050 0.034 0.000 0.832 18 N CB 0.394 38.910 38.487 0.048 0.000 1.037 18 N HN 0.121 nan 8.380 nan 0.000 0.467 19 S N -0.632 115.080 115.700 0.021 0.000 2.690 19 S HA 0.366 4.836 4.470 -0.000 0.000 0.291 19 S C 0.010 174.609 174.600 -0.002 0.000 1.138 19 S CA -0.953 57.257 58.200 0.017 0.000 1.013 19 S CB 2.376 65.589 63.200 0.022 0.000 1.053 19 S HN 0.244 nan 8.310 nan 0.000 0.539 20 R N 0.271 120.767 120.500 -0.008 0.000 2.615 20 R HA 0.441 4.781 4.340 -0.000 0.000 0.270 20 R C -0.899 175.367 176.300 -0.055 0.000 1.081 20 R CA -0.588 55.492 56.100 -0.033 0.000 1.154 20 R CB 0.392 30.675 30.300 -0.028 0.000 1.063 20 R HN 0.608 nan 8.270 nan 0.000 0.519 21 V N 6.112 125.971 119.914 -0.091 0.000 2.421 21 V HA 0.116 4.236 4.120 -0.000 0.000 0.271 21 V C -1.629 174.370 176.094 -0.158 0.000 1.031 21 V CA -1.116 61.101 62.300 -0.139 0.000 1.032 21 V CB 0.312 32.039 31.823 -0.160 0.000 1.009 21 V HN 0.852 nan 8.190 nan 0.000 0.477 22 P HA -0.010 nan 4.420 nan 0.000 0.263 22 P C 0.814 177.966 177.300 -0.246 0.000 1.175 22 P CA 0.338 63.333 63.100 -0.176 0.000 0.761 22 P CB 0.960 32.561 31.700 -0.164 0.000 0.794 23 A N 5.929 128.713 122.820 -0.060 0.000 1.884 23 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 23 A C 2.075 179.659 177.584 -0.001 0.000 1.197 23 A CA 2.081 54.108 52.037 -0.017 0.000 0.637 23 A CB -1.897 17.137 19.000 0.058 0.000 0.827 23 A HN 0.864 nan 8.150 nan 0.000 0.450 24 W N 0.218 121.518 121.300 -0.001 0.000 2.325 24 W HA -0.166 4.494 4.660 -0.000 0.000 0.299 24 W C 1.439 177.958 176.519 0.000 0.000 1.215 24 W CA 1.525 58.870 57.345 -0.000 0.000 1.244 24 W CB -1.424 28.037 29.460 0.001 0.000 1.140 24 W HN 0.158 nan 8.180 nan 0.000 0.523 25 V N 2.489 121.949 119.914 -0.758 0.000 2.295 25 V HA -0.361 3.759 4.120 -0.000 0.000 0.246 25 V C 2.891 178.831 176.094 -0.256 0.000 1.049 25 V CA 2.517 64.399 62.300 -0.697 0.000 1.024 25 V CB -0.906 30.413 31.823 -0.840 0.000 0.648 25 V HN 0.075 nan 8.190 nan 0.000 0.447 26 M N -0.582 118.900 119.600 -0.196 0.000 2.108 26 M HA -0.210 4.270 4.480 -0.000 0.000 0.257 26 M C 2.153 178.429 176.300 -0.039 0.000 1.071 26 M CA 2.023 57.265 55.300 -0.098 0.000 1.093 26 M CB -1.152 31.405 32.600 -0.072 0.000 1.345 26 M HN 0.322 nan 8.290 nan 0.000 0.403 27 L N -0.967 120.257 121.223 0.002 0.000 2.162 27 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 27 L C 2.450 179.348 176.870 0.047 0.000 1.086 27 L CA 0.739 55.600 54.840 0.036 0.000 0.778 27 L CB -0.601 41.499 42.059 0.070 0.000 0.928 27 L HN 0.270 nan 8.230 nan 0.000 0.446 28 K N 0.260 120.700 120.400 0.068 0.000 2.362 28 K HA -0.111 4.209 4.320 -0.000 0.000 0.200 28 K C 1.456 178.077 176.600 0.035 0.000 1.046 28 K CA 1.544 57.883 56.287 0.086 0.000 0.952 28 K CB 0.133 32.734 32.500 0.168 0.000 0.753 28 K HN 0.385 nan 8.250 nan 0.000 0.466 29 T N -2.839 111.714 114.554 -0.001 0.000 3.084 29 T HA 0.091 4.441 4.350 -0.000 0.000 0.270 29 T C -0.139 174.557 174.700 -0.007 0.000 1.008 29 T CA -0.318 61.775 62.100 -0.011 0.000 0.900 29 T CB 0.149 68.994 68.868 -0.038 0.000 1.084 29 T HN 0.116 nan 8.240 nan 0.000 0.538 30 D N 2.325 122.725 120.400 0.000 0.000 2.782 30 D HA -0.171 4.469 4.640 -0.000 0.000 0.231 30 D C 0.225 176.521 176.300 -0.006 0.000 1.163 30 D CA 1.735 55.736 54.000 0.001 0.000 0.680 30 D CB -1.067 39.737 40.800 0.006 0.000 1.062 30 D HN 0.838 nan 8.370 nan 0.000 0.425 36 N N 2.604 121.096 118.700 -0.346 0.000 2.936 36 N HA 0.092 4.832 4.740 -0.000 0.000 0.243 36 N C 0.160 175.530 175.510 -0.234 0.000 1.149 36 N CA -0.085 52.805 53.050 -0.267 0.000 0.914 36 N CB 0.394 38.805 38.487 -0.127 0.000 1.179 36 N HN 0.634 nan 8.380 nan 0.000 0.502 37 H N 1.013 120.073 119.070 -0.017 0.000 2.496 37 H HA -0.096 4.460 4.556 0.000 0.000 0.296 37 H C 0.718 176.043 175.328 -0.006 0.000 1.107 37 H CA 1.393 57.434 56.048 -0.012 0.000 1.263 37 H CB 0.405 30.160 29.762 -0.013 0.000 1.369 37 H HN 0.371 nan 8.280 nan 0.000 0.541 38 K N 1.283 121.730 120.400 0.079 0.000 2.551 38 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 38 K C -0.022 176.598 176.600 0.033 0.000 1.033 38 K CA -0.135 56.185 56.287 0.054 0.000 1.187 38 K CB 0.360 32.888 32.500 0.046 0.000 0.900 38 K HN 0.272 nan 8.250 nan 0.000 0.499 39 R N 1.962 122.475 120.500 0.021 0.000 2.458 39 R HA 0.058 4.398 4.340 -0.000 0.000 0.303 39 R C 0.155 176.478 176.300 0.037 0.000 1.013 39 R CA 0.375 56.487 56.100 0.021 0.000 1.026 39 R CB 0.348 30.650 30.300 0.003 0.000 0.948 39 R HN 0.085 nan 8.270 nan 0.000 0.417 40 R N 2.432 122.963 120.500 0.053 0.000 2.476 40 R HA 0.145 4.485 4.340 -0.000 0.000 0.305 40 R C -1.248 175.111 176.300 0.098 0.000 0.965 40 R CA -0.813 55.325 56.100 0.062 0.000 0.867 40 R CB 0.972 31.302 30.300 0.049 0.000 1.176 40 R HN 0.589 nan 8.270 nan 0.000 0.447 41 H N 4.234 123.290 119.070 -0.025 0.000 2.511 41 H HA 0.093 4.649 4.556 -0.000 0.000 0.346 41 H C 0.818 176.118 175.328 -0.045 0.000 1.128 41 H CA -0.448 55.558 56.048 -0.071 0.000 1.342 41 H CB 0.680 30.325 29.762 -0.196 0.000 1.470 41 H HN 0.748 nan 8.280 nan 0.000 0.546 42 W N 4.575 125.485 121.300 -0.650 0.000 2.538 42 W HA -0.036 4.624 4.660 -0.000 0.000 0.254 42 W C 0.725 177.051 176.519 -0.321 0.000 1.249 42 W CA 0.464 57.562 57.345 -0.413 0.000 1.253 42 W CB -0.045 29.204 29.460 -0.353 0.000 1.130 42 W HN 0.576 nan 8.180 nan 0.000 0.618 43 R N -0.051 119.889 120.500 -0.934 0.000 2.243 43 R HA 0.101 4.441 4.340 -0.000 0.000 0.193 43 R C 2.538 178.716 176.300 -0.203 0.000 0.933 43 R CA -0.249 55.499 56.100 -0.588 0.000 1.105 43 R CB -0.075 29.528 30.300 -1.162 0.000 1.169 43 R HN -0.253 nan 8.270 nan 0.000 0.599 44 R N 0.830 121.289 120.500 -0.068 0.000 2.115 44 R HA 0.099 4.439 4.340 -0.000 0.000 0.226 44 R C 0.209 176.498 176.300 -0.019 0.000 1.100 44 R CA 0.773 56.857 56.100 -0.026 0.000 0.980 44 R CB -0.386 29.908 30.300 -0.010 0.000 0.875 44 R HN 0.261 nan 8.270 nan 0.000 0.445 45 N N 0.695 119.387 118.700 -0.012 0.000 2.518 45 N HA 0.092 4.832 4.740 -0.000 0.000 0.284 45 N C -0.973 174.542 175.510 0.008 0.000 1.230 45 N CA -0.342 52.711 53.050 0.004 0.000 0.941 45 N CB 1.393 39.892 38.487 0.020 0.000 1.219 45 N HN -0.040 nan 8.380 nan 0.000 0.560 46 D N 0.247 120.656 120.400 0.016 0.000 2.757 46 D HA 0.193 4.833 4.640 -0.000 0.000 0.249 46 D C -0.791 175.522 176.300 0.022 0.000 1.168 46 D CA -0.274 53.739 54.000 0.021 0.000 0.870 46 D CB 1.668 42.478 40.800 0.016 0.000 1.411 46 D HN 0.509 nan 8.370 nan 0.000 0.525 47 T N 0.994 115.564 114.554 0.026 0.000 2.918 47 T HA 0.410 4.760 4.350 -0.000 0.000 0.283 47 T C 0.308 175.019 174.700 0.019 0.000 1.001 47 T CA -0.718 61.396 62.100 0.023 0.000 1.041 47 T CB 1.437 70.321 68.868 0.026 0.000 1.028 47 T HN 0.144 nan 8.240 nan 0.000 0.511 48 D N 0.841 121.251 120.400 0.016 0.000 2.369 48 D HA 0.413 5.053 4.640 -0.000 0.000 0.241 48 D C 0.528 176.835 176.300 0.012 0.000 1.271 48 D CA 0.405 54.413 54.000 0.013 0.000 0.942 48 D CB 0.049 40.855 40.800 0.011 0.000 1.129 48 D HN 0.872 nan 8.370 nan 0.000 0.476 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 29.705 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440