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 1ctd_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSEEELANAF RIFDKNADGY IDIEELGEIL RATG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.600 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 S N 1.809 117.508 115.700 -0.001 0.000 2.372 2 S HA -0.356 nan 4.470 nan 0.000 0.227 2 S C 1.619 176.217 174.600 -0.004 0.000 1.044 2 S CA 3.231 61.431 58.200 0.000 0.000 1.050 2 S CB -0.260 62.940 63.200 -0.001 0.000 0.901 2 S HN 0.160 8.470 8.310 -0.000 0.000 0.447 3 E N 0.361 120.556 120.200 -0.009 0.000 2.031 3 E HA -0.261 nan 4.350 nan 0.000 0.193 3 E C 2.413 179.004 176.600 -0.016 0.000 0.994 3 E CA 2.949 59.340 56.400 -0.016 0.000 0.800 3 E CB -0.649 29.040 29.700 -0.018 0.000 0.752 3 E HN 0.374 8.729 8.360 -0.008 0.000 0.447 4 E N -0.767 119.427 120.200 -0.010 0.000 2.038 4 E HA -0.376 nan 4.350 nan 0.000 0.195 4 E C 2.375 178.974 176.600 -0.002 0.000 1.000 4 E CA 2.765 59.161 56.400 -0.008 0.000 0.803 4 E CB -0.417 29.279 29.700 -0.007 0.000 0.750 4 E HN -0.506 7.849 8.360 -0.009 0.000 0.448 5 E N -0.298 119.903 120.200 0.002 0.000 2.086 5 E HA -0.346 nan 4.350 nan 0.000 0.200 5 E C 2.212 178.826 176.600 0.024 0.000 1.012 5 E CA 2.779 59.185 56.400 0.011 0.000 0.812 5 E CB -0.030 29.678 29.700 0.014 0.000 0.743 5 E HN -0.471 7.889 8.360 0.000 0.000 0.453 6 L N -0.584 120.649 121.223 0.018 0.000 1.971 6 L HA -0.409 nan 4.340 nan 0.000 0.215 6 L C 1.689 178.580 176.870 0.034 0.000 1.072 6 L CA 3.349 58.203 54.840 0.022 0.000 0.758 6 L CB -0.598 41.451 42.059 -0.017 0.000 0.889 6 L HN -0.440 7.795 8.230 0.007 0.000 0.433 7 A N -2.486 120.336 122.820 0.004 0.000 1.948 7 A HA -0.493 nan 4.320 nan 0.000 0.220 7 A C 2.207 179.845 177.584 0.091 0.000 1.177 7 A CA 3.131 55.183 52.037 0.025 0.000 0.636 7 A CB -1.080 17.920 19.000 -0.001 0.000 0.815 7 A HN -0.441 7.699 8.150 -0.016 0.000 0.449 8 N N -1.239 117.488 118.700 0.045 0.000 2.062 8 N HA -0.309 nan 4.740 nan 0.000 0.191 8 N C 1.915 177.416 175.510 -0.014 0.000 1.042 8 N CA 3.425 56.479 53.050 0.007 0.000 0.845 8 N CB 0.252 38.725 38.487 -0.022 0.000 1.024 8 N HN -0.496 7.884 8.380 0.027 0.016 0.424 9 A N -1.065 121.771 122.820 0.027 0.000 2.216 9 A HA -0.165 nan 4.320 nan 0.000 0.214 9 A C 1.343 179.097 177.584 0.283 0.000 1.160 9 A CA 2.241 54.319 52.037 0.068 0.000 0.725 9 A CB -0.785 18.319 19.000 0.173 0.000 0.784 9 A HN -0.186 7.990 8.150 0.043 0.000 0.472 10 F N -0.030 119.961 119.950 0.069 0.000 2.037 10 F HA -0.134 nan 4.527 nan 0.000 0.291 10 F C 1.400 177.239 175.800 0.064 0.000 1.137 10 F CA 2.723 60.777 58.000 0.091 0.000 1.178 10 F CB 0.585 39.612 39.000 0.045 0.000 0.995 10 F HN -0.220 8.264 8.300 0.320 0.008 0.472 11 R N -1.697 118.903 120.500 0.167 0.000 2.148 11 R HA -0.272 nan 4.340 nan 0.000 0.227 11 R C 2.224 178.479 176.300 -0.075 0.000 1.103 11 R CA 2.408 58.521 56.100 0.022 0.000 0.983 11 R CB -0.450 29.896 30.300 0.077 0.000 0.874 11 R HN -0.405 8.016 8.270 0.251 0.000 0.451 12 I N -1.587 118.881 120.570 -0.169 0.000 2.202 12 I HA -0.410 nan 4.170 nan 0.000 0.242 12 I C 0.818 176.794 176.117 -0.234 0.000 1.091 12 I CA 3.584 64.698 61.300 -0.310 0.000 1.368 12 I CB 0.121 37.789 38.000 -0.555 0.000 1.058 12 I HN 0.218 8.330 8.210 -0.163 0.000 0.410 13 F N -4.986 114.940 119.950 -0.039 0.000 2.270 13 F HA -0.058 nan 4.527 nan 0.000 0.295 13 F C 0.721 176.461 175.800 -0.099 0.000 1.087 13 F CA -0.146 57.821 58.000 -0.056 0.000 1.365 13 F CB 0.205 39.178 39.000 -0.045 0.000 1.056 13 F HN -0.963 7.185 8.300 -0.254 0.000 0.506 14 D N -0.433 119.977 120.400 0.017 0.000 2.470 14 D HA 0.032 nan 4.640 nan 0.000 0.226 14 D C -0.436 175.793 176.300 -0.119 0.000 1.196 14 D CA -0.026 53.876 54.000 -0.164 0.000 0.979 14 D CB -0.978 39.508 40.800 -0.523 0.000 1.059 14 D HN -0.504 7.864 8.370 -0.003 0.000 0.515 15 K N 2.887 123.254 120.400 -0.055 0.000 1.963 15 K HA -0.267 nan 4.320 nan 0.000 0.216 15 K C 0.559 177.139 176.600 -0.034 0.000 1.045 15 K CA 2.259 58.527 56.287 -0.032 0.000 0.954 15 K CB 0.321 32.816 32.500 -0.009 0.000 0.732 15 K HN -0.206 8.086 8.250 -0.024 -0.056 0.442 16 N N -2.007 116.678 118.700 -0.024 0.000 2.472 16 N HA -0.024 nan 4.740 nan 0.000 0.277 16 N C -0.326 175.196 175.510 0.019 0.000 1.081 16 N CA -0.243 52.808 53.050 0.001 0.000 0.973 16 N CB 0.343 38.839 38.487 0.014 0.000 1.105 16 N HN -0.501 7.864 8.380 -0.024 0.000 0.470 17 A N 1.319 124.160 122.820 0.036 0.000 2.665 17 A HA -0.339 nan 4.320 nan 0.000 0.301 17 A C -0.505 177.101 177.584 0.037 0.000 1.509 17 A CA 1.155 53.236 52.037 0.074 0.000 0.789 17 A CB -1.082 18.013 19.000 0.159 0.000 1.024 17 A HN 0.705 8.867 8.150 0.020 0.000 0.460 18 D N -2.953 117.424 120.400 -0.037 0.000 2.741 18 D HA 0.048 nan 4.640 nan 0.000 0.233 18 D C 0.254 176.607 176.300 0.087 0.000 1.160 18 D CA -1.545 52.396 54.000 -0.098 0.000 1.003 18 D CB -1.861 38.728 40.800 -0.351 0.000 1.064 18 D HN -0.029 8.267 8.370 -0.037 0.051 0.503 19 G N -1.663 107.090 108.800 -0.078 0.000 2.920 19 G HA2 -0.100 nan 3.960 nan 0.000 0.208 19 G HA3 -0.100 nan 3.960 nan 0.000 0.208 19 G C -1.113 173.719 174.900 -0.113 0.000 1.159 19 G CA 0.165 45.176 45.100 -0.149 0.000 0.784 19 G HN -0.082 7.947 8.290 -0.175 0.157 0.535 20 Y N -2.719 117.700 120.300 0.197 0.000 2.581 20 Y HA 0.124 nan 4.550 nan 0.000 0.345 20 Y C -1.528 174.284 175.900 -0.147 0.000 1.036 20 Y CA -1.830 56.335 58.100 0.108 0.000 1.042 20 Y CB 3.199 41.698 38.460 0.065 0.000 1.289 20 Y HN -0.924 7.274 8.280 -0.030 0.065 0.471 21 I N 2.057 122.711 120.570 0.141 0.000 2.530 21 I HA 0.121 nan 4.170 nan 0.000 0.297 21 I C -1.231 174.911 176.117 0.041 0.000 1.011 21 I CA -1.399 59.912 61.300 0.019 0.000 1.107 21 I CB 3.147 41.169 38.000 0.036 0.000 1.285 21 I HN 0.008 8.405 8.210 0.311 0.000 0.436 22 D N 6.380 126.779 120.400 -0.002 0.000 2.592 22 D HA 0.320 nan 4.640 nan 0.000 0.259 22 D C 0.886 177.169 176.300 -0.027 0.000 1.144 22 D CA -0.989 53.002 54.000 -0.015 0.000 1.080 22 D CB 1.012 41.800 40.800 -0.021 0.000 1.225 22 D HN 0.045 8.708 8.370 -0.019 -0.304 0.619 23 I N 0.613 121.165 120.570 -0.030 0.000 2.151 23 I HA -0.432 nan 4.170 nan 0.000 0.243 23 I C 0.497 176.585 176.117 -0.049 0.000 1.080 23 I CA 3.086 64.364 61.300 -0.036 0.000 1.339 23 I CB 0.044 38.026 38.000 -0.030 0.000 1.039 23 I HN 0.168 8.361 8.210 -0.028 0.000 0.409 24 E N -1.547 118.625 120.200 -0.047 0.000 2.072 24 E HA -0.395 nan 4.350 nan 0.000 0.191 24 E C 2.361 178.906 176.600 -0.091 0.000 0.985 24 E CA 3.135 59.502 56.400 -0.056 0.000 0.801 24 E CB -1.510 28.167 29.700 -0.037 0.000 0.750 24 E HN 0.442 8.779 8.360 -0.037 0.000 0.452 25 E N 0.746 120.894 120.200 -0.086 0.000 2.077 25 E HA -0.303 nan 4.350 nan 0.000 0.193 25 E C 2.567 179.042 176.600 -0.209 0.000 0.989 25 E CA 2.326 58.650 56.400 -0.126 0.000 0.800 25 E CB -0.141 29.525 29.700 -0.057 0.000 0.746 25 E HN -0.752 7.573 8.360 -0.058 0.000 0.452 26 L N -0.166 120.981 121.223 -0.126 0.000 2.012 26 L HA -0.395 nan 4.340 nan 0.000 0.210 26 L C 1.775 178.552 176.870 -0.155 0.000 1.073 26 L CA 3.453 58.225 54.840 -0.113 0.000 0.748 26 L CB -0.208 41.818 42.059 -0.056 0.000 0.891 26 L HN 0.536 8.601 8.230 -0.080 0.117 0.431 27 G N -2.356 106.362 108.800 -0.137 0.000 2.529 27 G HA2 -0.503 nan 3.960 nan 0.000 0.219 27 G HA3 -0.503 nan 3.960 nan 0.000 0.219 27 G C 0.953 175.729 174.900 -0.207 0.000 1.177 27 G CA 2.259 47.279 45.100 -0.133 0.000 0.773 27 G HN 0.197 8.422 8.290 -0.107 0.000 0.573 28 E N 2.266 122.274 120.200 -0.319 0.000 2.097 28 E HA -0.438 nan 4.350 nan 0.000 0.196 28 E C 2.624 178.736 176.600 -0.814 0.000 1.000 28 E CA 2.844 58.910 56.400 -0.556 0.000 0.804 28 E CB -0.152 29.104 29.700 -0.740 0.000 0.740 28 E HN -0.324 7.871 8.360 -0.274 0.000 0.454 29 I N -0.377 119.720 120.570 -0.789 0.000 2.179 29 I HA -0.505 nan 4.170 nan 0.000 0.242 29 I C 1.908 177.921 176.117 -0.174 0.000 1.088 29 I CA 4.006 65.040 61.300 -0.443 0.000 1.357 29 I CB -0.280 37.600 38.000 -0.201 0.000 1.051 29 I HN -0.210 7.590 8.210 -0.682 0.000 0.409 30 L N -0.948 120.186 121.223 -0.149 0.000 2.042 30 L HA -0.464 nan 4.340 nan 0.000 0.210 30 L C 2.167 179.003 176.870 -0.057 0.000 1.076 30 L CA 4.097 58.892 54.840 -0.076 0.000 0.749 30 L CB -0.752 41.267 42.059 -0.066 0.000 0.893 30 L HN -0.125 8.001 8.230 -0.174 0.000 0.432 31 R N -1.683 118.766 120.500 -0.085 0.000 2.105 31 R HA -0.397 nan 4.340 nan 0.000 0.239 31 R C 2.198 178.500 176.300 0.003 0.000 1.135 31 R CA 3.063 59.137 56.100 -0.044 0.000 0.967 31 R CB -0.375 29.892 30.300 -0.056 0.000 0.861 31 R HN 0.195 8.385 8.270 -0.135 0.000 0.442 32 A N -1.753 121.080 122.820 0.020 0.000 1.898 32 A HA -0.126 nan 4.320 nan 0.000 0.216 32 A C 1.536 179.167 177.584 0.079 0.000 1.181 32 A CA 2.606 54.711 52.037 0.113 0.000 0.620 32 A CB 0.062 19.227 19.000 0.275 0.000 0.819 32 A HN -0.067 8.052 8.150 -0.051 0.000 0.442 33 T N -6.810 107.775 114.554 0.052 0.000 3.045 33 T HA 0.126 nan 4.350 nan 0.000 0.239 33 T C 1.544 176.259 174.700 0.025 0.000 1.008 33 T CA -0.301 61.825 62.100 0.043 0.000 1.143 33 T CB 0.924 69.820 68.868 0.045 0.000 0.894 33 T HN -0.268 7.993 8.240 0.036 0.000 0.451 34 G N 0.000 108.807 108.800 0.012 0.000 5.446 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 nan 3.960 nan 0.000 0.244 34 G CA 0.000 45.103 45.100 0.006 0.000 0.502 34 G HN 0.000 8.190 8.290 0.006 0.104 0.925