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 3k7z_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKAYHLE NEVARLKKLV G 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 2 M N 0.931 120.532 119.600 0.002 0.000 2.132 2 M HA 0.169 4.649 4.480 0.000 0.000 0.263 2 M C 2.070 178.372 176.300 0.002 0.000 1.065 2 M CA 2.610 57.911 55.300 0.002 0.000 1.122 2 M CB -1.091 nan 32.600 nan 0.000 1.365 2 M HN 0.157 nan 8.290 nan 0.000 0.411 3 K N 0.079 120.481 120.400 0.002 0.000 2.097 3 K HA -0.189 4.131 4.320 0.000 0.000 0.206 3 K C 2.175 178.777 176.600 0.003 0.000 1.049 3 K CA 2.229 58.518 56.287 0.002 0.000 0.933 3 K CB -0.595 31.907 32.500 0.002 0.000 0.717 3 K HN 0.784 nan 8.250 nan 0.000 0.442 4 Q N -0.039 119.763 119.800 0.003 0.000 2.050 4 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 4 Q C 1.924 177.927 176.000 0.005 0.000 0.980 4 Q CA 1.748 57.554 55.803 0.004 0.000 0.840 4 Q CB -0.066 28.675 28.738 0.004 0.000 0.898 4 Q HN 0.386 nan 8.270 nan 0.000 0.424 5 L N 0.054 121.280 121.223 0.005 0.000 2.109 5 L HA -0.108 4.232 4.340 0.000 0.000 0.207 5 L C 2.285 179.159 176.870 0.006 0.000 1.086 5 L CA 0.979 55.822 54.840 0.005 0.000 0.760 5 L CB -0.481 41.581 42.059 0.005 0.000 0.910 5 L HN 0.270 nan 8.230 nan 0.000 0.437 6 E N 0.462 120.664 120.200 0.005 0.000 2.085 6 E HA -0.239 4.111 4.350 0.000 0.000 0.194 6 E C 1.693 178.296 176.600 0.006 0.000 0.994 6 E CA 1.517 57.920 56.400 0.004 0.000 0.801 6 E CB -0.025 29.677 29.700 0.003 0.000 0.743 6 E HN 0.450 nan 8.360 nan 0.000 0.453 7 D N 0.239 120.643 120.400 0.006 0.000 2.144 7 D HA -0.132 4.508 4.640 0.000 0.000 0.200 7 D C 1.832 178.138 176.300 0.011 0.000 0.978 7 D CA 0.953 54.958 54.000 0.008 0.000 0.833 7 D CB -0.072 40.732 40.800 0.007 0.000 0.961 7 D HN -0.063 nan 8.370 nan 0.000 0.470 8 K N 0.852 121.259 120.400 0.010 0.000 2.025 8 K HA -0.055 4.266 4.320 0.000 0.000 0.207 8 K C 1.910 178.518 176.600 0.015 0.000 1.049 8 K CA 0.626 56.920 56.287 0.013 0.000 0.933 8 K CB -0.755 31.751 32.500 0.010 0.000 0.714 8 K HN -0.021 nan 8.250 nan 0.000 0.438 9 V N 1.052 120.974 119.914 0.013 0.000 2.407 9 V HA -0.184 3.936 4.120 0.000 0.000 0.248 9 V C 1.837 177.941 176.094 0.017 0.000 1.055 9 V CA 1.837 64.145 62.300 0.014 0.000 1.049 9 V CB -0.314 31.515 31.823 0.010 0.000 0.662 9 V HN 0.373 nan 8.190 nan 0.000 0.455 10 E N -0.127 120.082 120.200 0.015 0.000 2.051 10 E HA -0.263 4.088 4.350 0.000 0.000 0.192 10 E C 2.126 178.744 176.600 0.029 0.000 0.991 10 E CA 1.700 58.110 56.400 0.017 0.000 0.799 10 E CB -0.376 29.331 29.700 0.012 0.000 0.748 10 E HN 0.776 nan 8.360 nan 0.000 0.449 11 E N 0.606 120.825 120.200 0.030 0.000 2.038 11 E HA -0.183 4.167 4.350 0.000 0.000 0.195 11 E C 2.287 178.918 176.600 0.051 0.000 1.000 11 E CA 1.025 57.449 56.400 0.040 0.000 0.803 11 E CB -0.081 29.637 29.700 0.030 0.000 0.750 11 E HN 0.183 nan 8.360 nan 0.000 0.448 12 L N 0.501 121.748 121.223 0.040 0.000 2.093 12 L HA -0.154 4.186 4.340 0.000 0.000 0.208 12 L C 2.640 179.541 176.870 0.052 0.000 1.085 12 L CA 0.566 55.432 54.840 0.042 0.000 0.755 12 L CB -0.342 41.735 42.059 0.030 0.000 0.904 12 L HN 0.207 nan 8.230 nan 0.000 0.435 13 L N -0.848 120.403 121.223 0.047 0.000 2.141 13 L HA -0.185 4.155 4.340 0.000 0.000 0.209 13 L C 2.869 179.789 176.870 0.084 0.000 1.094 13 L CA 1.084 55.955 54.840 0.052 0.000 0.763 13 L CB -0.413 41.664 42.059 0.031 0.000 0.908 13 L HN 0.250 nan 8.230 nan 0.000 0.437 14 S N 0.016 115.773 115.700 0.094 0.000 2.356 14 S HA -0.204 4.266 4.470 0.000 0.000 0.223 14 S C 2.027 176.779 174.600 0.254 0.000 1.032 14 S CA 1.371 59.669 58.200 0.163 0.000 1.005 14 S CB 0.007 63.298 63.200 0.151 0.000 0.867 14 S HN 0.321 nan 8.310 nan 0.000 0.449 15 K N 0.851 121.359 120.400 0.180 0.000 2.026 15 K HA -0.039 4.281 4.320 0.000 0.000 0.208 15 K C 2.458 179.129 176.600 0.118 0.000 1.048 15 K CA 1.218 57.600 56.287 0.158 0.000 0.929 15 K CB -0.465 32.088 32.500 0.088 0.000 0.713 15 K HN 0.446 nan 8.250 nan 0.000 0.439 16 A N 1.135 124.007 122.820 0.086 0.000 1.865 16 A HA -0.245 4.075 4.320 0.000 0.000 0.217 16 A C 2.072 179.670 177.584 0.023 0.000 1.191 16 A CA 1.645 53.711 52.037 0.049 0.000 0.623 16 A CB -0.988 18.040 19.000 0.046 0.000 0.826 16 A HN 0.434 nan 8.150 nan 0.000 0.444 17 Y N 0.620 120.885 120.300 -0.058 0.000 2.030 17 Y HA -0.352 4.198 4.550 -0.000 0.000 0.272 17 Y C 2.554 178.323 175.900 -0.217 0.000 1.185 17 Y CA 2.527 60.527 58.100 -0.166 0.000 1.120 17 Y CB -0.652 37.645 38.460 -0.272 0.000 0.955 17 Y HN 0.527 nan 8.280 nan 0.000 0.495 18 H N -0.260 118.708 119.070 -0.170 0.000 2.421 18 H HA -0.108 4.448 4.556 0.000 0.000 0.298 18 H C 2.417 177.629 175.328 -0.194 0.000 1.087 18 H CA 1.772 57.685 56.048 -0.225 0.000 1.330 18 H CB -0.345 29.398 29.762 -0.032 0.000 1.388 18 H HN 0.409 nan 8.280 nan 0.000 0.526 19 L N 0.521 121.723 121.223 -0.035 0.000 2.056 19 L HA -0.133 4.207 4.340 0.000 0.000 0.207 19 L C 2.445 179.261 176.870 -0.091 0.000 1.078 19 L CA 1.039 55.854 54.840 -0.041 0.000 0.749 19 L CB -0.336 41.717 42.059 -0.010 0.000 0.901 19 L HN 0.219 nan 8.230 nan 0.000 0.433 20 E N 0.175 120.291 120.200 -0.140 0.000 2.085 20 E HA -0.235 4.115 4.350 0.000 0.000 0.194 20 E C 1.918 178.409 176.600 -0.182 0.000 0.994 20 E CA 1.293 57.606 56.400 -0.144 0.000 0.801 20 E CB -0.168 29.438 29.700 -0.156 0.000 0.743 20 E HN 0.420 nan 8.360 nan 0.000 0.453 21 N N 0.813 119.334 118.700 -0.297 0.000 2.104 21 N HA -0.200 4.540 4.740 0.000 0.000 0.190 21 N C 1.752 177.195 175.510 -0.112 0.000 1.024 21 N CA 1.263 54.171 53.050 -0.235 0.000 0.853 21 N CB -0.241 38.069 38.487 -0.297 0.000 1.008 21 N HN 0.139 nan 8.380 nan 0.000 0.424 22 E N 0.519 120.667 120.200 -0.086 0.000 2.077 22 E HA -0.061 4.289 4.350 0.000 0.000 0.193 22 E C 1.851 178.426 176.600 -0.041 0.000 0.989 22 E CA 0.669 57.042 56.400 -0.045 0.000 0.800 22 E CB -0.286 29.398 29.700 -0.028 0.000 0.746 22 E HN 0.052 nan 8.360 nan 0.000 0.452 23 V N 0.961 120.848 119.914 -0.047 0.000 2.282 23 V HA -0.338 3.782 4.120 0.000 0.000 0.249 23 V C 2.398 178.471 176.094 -0.034 0.000 1.057 23 V CA 2.067 64.345 62.300 -0.036 0.000 1.032 23 V CB -1.086 30.715 31.823 -0.037 0.000 0.645 23 V HN 0.496 nan 8.190 nan 0.000 0.447 24 A N -0.319 122.475 122.820 -0.044 0.000 1.883 24 A HA -0.228 4.092 4.320 0.000 0.000 0.217 24 A C 2.339 179.908 177.584 -0.025 0.000 1.186 24 A CA 1.723 53.740 52.037 -0.034 0.000 0.624 24 A CB -0.482 18.493 19.000 -0.041 0.000 0.822 24 A HN 0.423 nan 8.150 nan 0.000 0.444 25 R N -0.288 120.195 120.500 -0.028 0.000 2.075 25 R HA -0.017 4.323 4.340 0.000 0.000 0.232 25 R C 2.117 178.408 176.300 -0.014 0.000 1.126 25 R CA 1.127 57.217 56.100 -0.018 0.000 0.963 25 R CB -1.023 29.267 30.300 -0.017 0.000 0.858 25 R HN 0.600 nan 8.270 nan 0.000 0.435 26 L N 0.791 122.004 121.223 -0.016 0.000 2.042 26 L HA -0.199 4.141 4.340 0.000 0.000 0.210 26 L C 2.437 179.301 176.870 -0.011 0.000 1.076 26 L CA 1.557 56.389 54.840 -0.013 0.000 0.749 26 L CB -0.525 41.526 42.059 -0.013 0.000 0.893 26 L HN 0.199 nan 8.230 nan 0.000 0.432 27 K N -0.066 120.326 120.400 -0.012 0.000 2.063 27 K HA -0.167 4.153 4.320 0.000 0.000 0.208 27 K C 2.226 178.821 176.600 -0.008 0.000 1.048 27 K CA 1.153 57.434 56.287 -0.010 0.000 0.928 27 K CB 0.004 32.497 32.500 -0.012 0.000 0.713 27 K HN 0.230 nan 8.250 nan 0.000 0.442 28 K N 0.913 121.308 120.400 -0.008 0.000 2.001 28 K HA -0.088 4.232 4.320 0.000 0.000 0.208 28 K C 2.226 178.823 176.600 -0.005 0.000 1.048 28 K CA 1.068 57.351 56.287 -0.006 0.000 0.932 28 K CB -0.400 32.097 32.500 -0.006 0.000 0.715 28 K HN 0.150 nan 8.250 nan 0.000 0.437 29 L N 0.749 121.969 121.223 -0.006 0.000 2.079 29 L HA -0.134 4.206 4.340 0.000 0.000 0.210 29 L C 2.327 179.195 176.870 -0.004 0.000 1.081 29 L CA 0.723 55.560 54.840 -0.005 0.000 0.752 29 L CB -0.322 41.733 42.059 -0.005 0.000 0.896 29 L HN -0.048 nan 8.230 nan 0.000 0.433 30 V N -0.224 119.687 119.914 -0.005 0.000 3.623 30 V HA 0.231 4.351 4.120 0.000 0.000 0.271 30 V C 1.142 177.233 176.094 -0.004 0.000 1.248 30 V CA 0.599 62.897 62.300 -0.004 0.000 1.156 30 V CB -1.018 30.802 31.823 -0.005 0.000 0.870 30 V HN 0.631 nan 8.190 nan 0.000 0.453 31 G N 0.000 108.798 108.800 -0.004 0.000 5.446 31 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 31 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 31 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925