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 2wwl_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.133 176.117 0.026 0.000 1.063 3 I CA 0.000 61.317 61.300 0.028 0.000 1.566 3 I CB 0.000 38.017 38.000 0.029 0.000 1.214 4 K N 0.852 121.266 120.400 0.022 0.000 2.374 4 K HA 0.338 4.658 4.320 0.000 0.000 0.196 4 K C -0.068 176.546 176.600 0.023 0.000 1.023 4 K CA 0.113 56.411 56.287 0.019 0.000 1.103 4 K CB 0.573 33.082 32.500 0.015 0.000 0.848 4 K HN 0.411 nan 8.250 nan 0.000 0.528 5 V N 3.680 123.613 119.914 0.031 0.000 2.814 5 V HA -0.104 4.016 4.120 0.000 0.000 0.307 5 V C 0.783 176.901 176.094 0.040 0.000 1.089 5 V CA 0.502 62.827 62.300 0.040 0.000 1.212 5 V CB -0.132 31.724 31.823 0.054 0.000 0.912 5 V HN 0.396 nan 8.190 nan 0.000 0.497 6 R N 1.977 122.500 120.500 0.040 0.000 2.764 6 R HA 0.672 5.012 4.340 0.000 0.000 0.270 6 R C -1.311 175.010 176.300 0.036 0.000 1.014 6 R CA -1.107 55.011 56.100 0.030 0.000 0.904 6 R CB 1.634 31.944 30.300 0.016 0.000 1.236 6 R HN 0.559 nan 8.270 nan 0.000 0.466 7 E N 0.529 120.744 120.200 0.025 0.000 2.373 7 E HA 0.111 4.461 4.350 0.000 0.000 0.263 7 E C -0.076 176.535 176.600 0.019 0.000 1.073 7 E CA -0.426 55.993 56.400 0.032 0.000 0.894 7 E CB 0.563 30.279 29.700 0.026 0.000 1.008 7 E HN 0.798 nan 8.360 nan 0.000 0.420 8 N N 0.514 119.236 118.700 0.036 0.000 2.282 8 N HA 0.038 4.778 4.740 0.000 0.000 0.185 8 N C -0.383 175.131 175.510 0.007 0.000 1.099 8 N CA -0.191 52.875 53.050 0.026 0.000 0.878 8 N CB 0.509 39.023 38.487 0.044 0.000 0.993 8 N HN 0.289 nan 8.380 nan 0.000 0.481 9 E N 0.129 120.322 120.200 -0.011 0.000 2.392 9 E HA 0.294 4.644 4.350 0.000 0.000 0.279 9 E C -2.989 173.418 176.600 -0.323 0.000 0.964 9 E CA -1.681 54.654 56.400 -0.109 0.000 0.777 9 E CB 2.253 31.961 29.700 0.013 0.000 1.249 9 E HN 0.004 nan 8.360 nan 0.000 0.449 10 P HA 0.490 nan 4.420 nan 0.000 0.291 10 P C -1.042 175.773 177.300 -0.809 0.000 1.378 10 P CA -0.164 62.625 63.100 -0.519 0.000 0.853 10 P CB -0.120 31.354 31.700 -0.377 0.000 1.002 11 F N 0.365 120.304 119.950 -0.020 0.000 2.662 11 F HA 0.286 4.813 4.527 0.000 0.000 0.312 11 F C 0.998 176.776 175.800 -0.036 0.000 1.113 11 F CA -0.722 57.262 58.000 -0.026 0.000 0.951 11 F CB 1.323 40.307 39.000 -0.027 0.000 1.344 11 F HN 0.086 nan 8.300 nan 0.000 0.462 12 D N 0.343 120.862 120.400 0.198 0.000 2.369 12 D HA 0.103 4.743 4.640 0.000 0.000 0.211 12 D C 1.912 178.228 176.300 0.027 0.000 1.077 12 D CA 0.553 54.596 54.000 0.072 0.000 0.842 12 D CB 0.697 41.521 40.800 0.040 0.000 0.947 12 D HN 0.198 nan 8.370 nan 0.000 0.509 13 V N 1.587 121.522 119.914 0.034 0.000 2.358 13 V HA -0.120 4.000 4.120 0.000 0.000 0.246 13 V C 1.403 177.446 176.094 -0.084 0.000 1.047 13 V CA 0.989 63.254 62.300 -0.059 0.000 1.035 13 V CB -0.471 31.265 31.823 -0.145 0.000 0.658 13 V HN 0.184 nan 8.190 nan 0.000 0.452 14 A N 0.805 123.610 122.820 -0.025 0.000 2.548 14 A HA 0.360 4.680 4.320 0.000 0.000 0.247 14 A C -0.280 177.185 177.584 -0.199 0.000 1.067 14 A CA 0.298 52.285 52.037 -0.083 0.000 0.757 14 A CB -0.372 18.644 19.000 0.026 0.000 0.996 14 A HN 0.464 nan 8.150 nan 0.000 0.504 15 L N 3.899 124.842 121.223 -0.468 0.000 2.317 15 L HA 0.486 4.826 4.340 0.000 0.000 0.281 15 L C 1.387 178.035 176.870 -0.370 0.000 1.024 15 L CA -0.935 53.578 54.840 -0.546 0.000 0.810 15 L CB 1.591 43.054 42.059 -0.994 0.000 1.240 15 L HN 0.930 nan 8.230 nan 0.000 0.427 16 R N 1.693 122.101 120.500 -0.154 0.000 2.393 16 R HA 0.168 4.508 4.340 0.000 0.000 0.244 16 R C 0.626 176.944 176.300 0.030 0.000 0.920 16 R CA 0.075 56.157 56.100 -0.029 0.000 1.076 16 R CB -0.013 30.278 30.300 -0.015 0.000 1.119 16 R HN 0.473 nan 8.270 nan 0.000 0.524 17 R N 0.062 120.583 120.500 0.036 0.000 2.397 17 R HA 0.315 4.655 4.340 0.000 0.000 0.241 17 R C 1.284 177.725 176.300 0.234 0.000 0.914 17 R CA -0.161 55.999 56.100 0.099 0.000 1.071 17 R CB -0.370 29.964 30.300 0.057 0.000 1.116 17 R HN 0.228 nan 8.270 nan 0.000 0.524 18 F N 1.854 121.811 119.950 0.010 0.000 2.031 18 F HA -0.173 4.354 4.527 -0.000 0.000 0.295 18 F C 1.982 177.788 175.800 0.009 0.000 1.133 18 F CA 0.873 58.879 58.000 0.010 0.000 1.188 18 F CB -0.053 38.954 39.000 0.012 0.000 0.974 18 F HN -0.042 nan 8.300 nan 0.000 0.473 19 K N 0.304 120.842 120.400 0.230 0.000 2.442 19 K HA -0.190 4.130 4.320 0.000 0.000 0.199 19 K C 1.474 178.124 176.600 0.083 0.000 1.044 19 K CA 0.732 57.093 56.287 0.124 0.000 0.941 19 K CB -0.342 32.215 32.500 0.095 0.000 0.759 19 K HN 0.177 nan 8.250 nan 0.000 0.472 20 R N 1.427 121.978 120.500 0.085 0.000 2.423 20 R HA 0.007 4.347 4.340 0.000 0.000 0.248 20 R C 1.310 177.639 176.300 0.048 0.000 1.019 20 R CA 0.127 56.261 56.100 0.057 0.000 1.119 20 R CB 0.048 30.381 30.300 0.056 0.000 1.176 20 R HN 0.204 nan 8.270 nan 0.000 0.526 21 S N -1.394 114.334 115.700 0.047 0.000 2.355 21 S HA -0.142 4.328 4.470 0.000 0.000 0.222 21 S C 1.814 176.423 174.600 0.016 0.000 1.031 21 S CA 0.872 59.086 58.200 0.024 0.000 0.993 21 S CB -0.152 63.052 63.200 0.006 0.000 0.859 21 S HN 0.416 nan 8.310 nan 0.000 0.453 22 C N 1.168 120.479 119.300 0.019 0.000 2.700 22 C HA 0.384 4.844 4.460 0.000 0.000 0.297 22 C C 0.700 175.699 174.990 0.015 0.000 1.293 22 C CA -0.314 58.712 59.018 0.014 0.000 1.756 22 C CB -0.550 27.198 27.740 0.013 0.000 2.210 22 C HN 0.493 nan 8.230 nan 0.000 0.553 23 E N 0.913 121.125 120.200 0.020 0.000 2.221 23 E HA 0.247 4.597 4.350 0.000 0.000 0.268 23 E C -0.248 176.364 176.600 0.020 0.000 0.933 23 E CA -0.517 55.894 56.400 0.018 0.000 0.809 23 E CB 0.687 30.398 29.700 0.018 0.000 1.190 23 E HN 0.164 nan 8.360 nan 0.000 0.406 24 K N 0.817 121.228 120.400 0.018 0.000 3.372 24 K HA -0.232 4.088 4.320 0.000 0.000 0.272 24 K C -1.114 175.497 176.600 0.019 0.000 1.037 24 K CA 0.751 57.049 56.287 0.019 0.000 0.777 24 K CB -1.345 31.167 32.500 0.020 0.000 1.347 24 K HN 0.578 nan 8.250 nan 0.000 0.460 25 A N 0.275 123.105 122.820 0.016 0.000 3.165 25 A HA 0.550 4.870 4.320 0.000 0.000 0.212 25 A C 0.855 178.447 177.584 0.014 0.000 0.935 25 A CA 0.750 52.796 52.037 0.015 0.000 1.100 25 A CB 0.565 19.573 19.000 0.013 0.000 1.260 25 A HN 1.183 nan 8.150 nan 0.000 0.532 26 G N -1.663 107.146 108.800 0.015 0.000 2.176 26 G HA2 -0.205 3.755 3.960 0.000 0.000 0.232 26 G HA3 -0.205 3.755 3.960 0.000 0.000 0.232 26 G C 0.846 175.756 174.900 0.017 0.000 0.986 26 G CA 0.587 45.697 45.100 0.016 0.000 0.643 26 G HN 0.981 nan 8.290 nan 0.000 0.522 27 V N -0.113 119.811 119.914 0.016 0.000 2.788 27 V HA 0.504 4.624 4.120 0.000 0.000 0.241 27 V C 1.139 177.243 176.094 0.017 0.000 1.083 27 V CA 1.603 63.913 62.300 0.016 0.000 1.103 27 V CB 0.219 32.051 31.823 0.014 0.000 0.800 27 V HN 0.311 nan 8.190 nan 0.000 0.476 28 L N -1.244 119.989 121.223 0.017 0.000 2.327 28 L HA 0.819 5.159 4.340 0.000 0.000 0.258 28 L C 0.122 177.002 176.870 0.018 0.000 1.024 28 L CA -0.191 54.659 54.840 0.017 0.000 0.825 28 L CB 1.831 43.899 42.059 0.016 0.000 1.386 28 L HN 0.064 nan 8.230 nan 0.000 0.417 29 A N 1.555 124.386 122.820 0.018 0.000 3.687 29 A HA -0.046 4.274 4.320 0.000 0.000 0.216 29 A C 0.377 177.973 177.584 0.020 0.000 1.290 29 A CA 0.840 52.888 52.037 0.018 0.000 0.910 29 A CB -1.745 17.265 19.000 0.017 0.000 1.026 29 A HN 0.945 nan 8.150 nan 0.000 0.619 30 E N -1.902 118.311 120.200 0.022 0.000 2.422 30 E HA 0.209 4.559 4.350 0.000 0.000 0.146 30 E C -0.680 175.938 176.600 0.031 0.000 0.861 30 E CA 0.710 57.126 56.400 0.026 0.000 1.354 30 E CB -0.904 28.812 29.700 0.027 0.000 1.294 30 E HN 0.862 nan 8.360 nan 0.000 0.586 31 V N 2.139 122.069 119.914 0.027 0.000 2.313 31 V HA 0.612 4.732 4.120 0.000 0.000 0.278 31 V C 0.495 176.603 176.094 0.024 0.000 1.017 31 V CA -0.056 62.261 62.300 0.028 0.000 0.823 31 V CB 0.809 32.646 31.823 0.023 0.000 1.010 31 V HN 0.368 nan 8.190 nan 0.000 0.443 32 R N 3.050 123.566 120.500 0.026 0.000 2.519 32 R HA 0.124 4.464 4.340 0.000 0.000 0.050 32 R C -0.074 176.243 176.300 0.028 0.000 0.501 32 R CA -0.319 55.794 56.100 0.022 0.000 0.746 32 R CB 0.143 30.455 30.300 0.020 0.000 0.882 32 R HN 0.614 nan 8.270 nan 0.000 0.576 33 R N 0.437 120.959 120.500 0.038 0.000 2.795 33 R HA 0.507 4.847 4.340 0.000 0.000 0.275 33 R C -1.040 175.290 176.300 0.051 0.000 0.981 33 R CA -0.657 55.477 56.100 0.058 0.000 0.917 33 R CB 1.045 31.391 30.300 0.076 0.000 1.202 33 R HN 0.024 nan 8.270 nan 0.000 0.469 34 R N 1.586 122.119 120.500 0.054 0.000 2.531 34 R HA 0.245 4.585 4.340 0.000 0.000 0.273 34 R C -0.567 175.715 176.300 -0.031 0.000 1.070 34 R CA -0.518 55.559 56.100 -0.039 0.000 1.112 34 R CB 0.648 30.858 30.300 -0.151 0.000 1.049 34 R HN 0.494 nan 8.270 nan 0.000 0.508 35 E N 1.690 121.809 120.200 -0.137 0.000 2.151 35 E HA 0.301 4.651 4.350 0.000 0.000 0.275 35 E C -1.213 175.240 176.600 -0.245 0.000 0.936 35 E CA -0.145 56.228 56.400 -0.044 0.000 0.777 35 E CB 0.849 30.567 29.700 0.031 0.000 1.108 35 E HN 0.263 nan 8.360 nan 0.000 0.401 36 F N 1.934 121.877 119.950 -0.012 0.000 2.520 36 F HA 0.251 4.778 4.527 -0.000 0.000 0.322 36 F C 0.301 176.146 175.800 0.076 0.000 1.103 36 F CA -0.793 57.158 58.000 -0.080 0.000 0.926 36 F CB 0.961 39.936 39.000 -0.043 0.000 1.154 36 F HN 0.505 nan 8.300 nan 0.000 0.453 37 Y N 0.242 120.639 120.300 0.162 0.000 2.373 37 Y HA -0.103 4.447 4.550 0.000 0.000 0.293 37 Y C 2.183 178.139 175.900 0.093 0.000 1.129 37 Y CA 0.819 58.976 58.100 0.096 0.000 1.226 37 Y CB -0.628 37.868 38.460 0.059 0.000 1.000 37 Y HN 0.650 nan 8.280 nan 0.000 0.549 38 E N 0.662 121.009 120.200 0.246 0.000 2.028 38 E HA -0.182 4.168 4.350 0.000 0.000 0.191 38 E C 1.939 178.599 176.600 0.099 0.000 0.988 38 E CA 1.210 57.695 56.400 0.141 0.000 0.799 38 E CB 0.210 29.957 29.700 0.078 0.000 0.755 38 E HN 0.139 nan 8.360 nan 0.000 0.447 39 K N 0.302 120.760 120.400 0.098 0.000 2.001 39 K HA -0.145 4.175 4.320 0.000 0.000 0.214 39 K C -0.375 176.263 176.600 0.063 0.000 1.050 39 K CA 1.704 58.022 56.287 0.053 0.000 0.934 39 K CB -1.797 30.724 32.500 0.034 0.000 0.718 39 K HN 0.373 nan 8.250 nan 0.000 0.443 40 P HA 0.007 nan 4.420 nan 0.000 0.225 40 P C 0.986 178.316 177.300 0.050 0.000 1.156 40 P CA 1.088 64.226 63.100 0.063 0.000 0.787 40 P CB -0.120 31.624 31.700 0.073 0.000 0.802 41 T N 0.007 114.595 114.554 0.058 0.000 2.867 41 T HA -0.097 4.253 4.350 0.000 0.000 0.268 41 T C 1.861 176.579 174.700 0.030 0.000 1.057 41 T CA 2.219 64.345 62.100 0.043 0.000 1.136 41 T CB -1.019 67.878 68.868 0.049 0.000 0.874 41 T HN 0.346 nan 8.240 nan 0.000 0.466 42 T N 1.078 115.649 114.554 0.029 0.000 2.857 42 T HA -0.008 4.342 4.350 0.000 0.000 0.266 42 T C 1.691 176.397 174.700 0.011 0.000 1.048 42 T CA 0.686 62.796 62.100 0.017 0.000 1.139 42 T CB -0.087 68.788 68.868 0.011 0.000 0.874 42 T HN 0.301 nan 8.240 nan 0.000 0.455 43 E N 1.379 121.587 120.200 0.012 0.000 2.318 43 E HA 0.084 4.434 4.350 0.000 0.000 0.193 43 E C 2.348 178.953 176.600 0.008 0.000 0.998 43 E CA 0.096 56.500 56.400 0.008 0.000 0.859 43 E CB -0.205 29.500 29.700 0.008 0.000 0.812 43 E HN 0.603 nan 8.360 nan 0.000 0.492 44 R N 1.362 121.868 120.500 0.010 0.000 2.139 44 R HA -0.105 4.235 4.340 0.000 0.000 0.243 44 R C 1.611 177.915 176.300 0.006 0.000 1.145 44 R CA 1.059 57.164 56.100 0.009 0.000 0.976 44 R CB -0.344 29.962 30.300 0.010 0.000 0.866 44 R HN 0.071 nan 8.270 nan 0.000 0.449 45 K N 0.626 121.030 120.400 0.006 0.000 2.546 45 K HA -0.003 4.317 4.320 0.000 0.000 0.198 45 K C 1.557 178.159 176.600 0.003 0.000 1.028 45 K CA 0.220 56.509 56.287 0.004 0.000 1.150 45 K CB 0.179 32.681 32.500 0.005 0.000 0.876 45 K HN 0.117 nan 8.250 nan 0.000 0.508 46 R N 0.078 120.580 120.500 0.003 0.000 2.279 46 R HA 0.147 4.487 4.340 0.000 0.000 0.195 46 R C 1.521 177.822 176.300 0.001 0.000 0.905 46 R CA 0.423 56.524 56.100 0.002 0.000 1.044 46 R CB 0.343 30.644 30.300 0.001 0.000 1.056 46 R HN 0.143 nan 8.270 nan 0.000 0.535 47 A N 0.187 123.008 122.820 0.002 0.000 2.238 47 A HA 0.090 4.410 4.320 0.000 0.000 0.210 47 A C 1.633 179.217 177.584 0.001 0.000 1.179 47 A CA 0.308 52.346 52.037 0.002 0.000 0.827 47 A CB 0.072 19.073 19.000 0.002 0.000 0.856 47 A HN 0.191 nan 8.150 nan 0.000 0.488 48 K N -0.825 119.575 120.400 0.001 0.000 2.360 48 K HA 0.342 4.662 4.320 0.000 0.000 0.196 48 K C 1.713 178.313 176.600 0.000 0.000 1.049 48 K CA 0.707 56.995 56.287 0.001 0.000 1.049 48 K CB 0.096 32.596 32.500 0.001 0.000 0.881 48 K HN 0.306 nan 8.250 nan 0.000 0.542 49 A N 0.303 123.123 122.820 0.000 0.000 1.930 49 A HA -0.038 4.282 4.320 0.000 0.000 0.215 49 A C 2.019 179.603 177.584 -0.000 0.000 1.176 49 A CA 1.375 53.412 52.037 0.000 0.000 0.632 49 A CB -0.350 18.650 19.000 0.000 0.000 0.819 49 A HN 0.212 nan 8.150 nan 0.000 0.445 50 S N -0.194 115.506 115.700 0.000 0.000 2.356 50 S HA -0.065 4.405 4.470 0.000 0.000 0.223 50 S C 2.252 176.852 174.600 -0.000 0.000 1.032 50 S CA 1.378 59.578 58.200 -0.000 0.000 1.005 50 S CB -0.331 62.870 63.200 0.000 0.000 0.867 50 S HN 0.770 nan 8.310 nan 0.000 0.449 51 A N 0.396 123.216 122.820 -0.000 0.000 1.975 51 A HA 0.106 4.426 4.320 0.000 0.000 0.215 51 A C 2.234 179.817 177.584 -0.001 0.000 1.170 51 A CA 0.832 52.869 52.037 -0.001 0.000 0.656 51 A CB -0.464 18.535 19.000 -0.001 0.000 0.821 51 A HN 0.344 nan 8.150 nan 0.000 0.449 52 V N 0.476 120.390 119.914 -0.001 0.000 2.488 52 V HA -0.072 4.048 4.120 0.000 0.000 0.246 52 V C 1.626 177.720 176.094 -0.001 0.000 1.046 52 V CA 1.234 63.533 62.300 -0.001 0.000 1.053 52 V CB -0.518 31.305 31.823 -0.001 0.000 0.679 52 V HN 0.459 nan 8.190 nan 0.000 0.458 53 K N 0.000 120.400 120.400 -0.001 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 53 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543