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 2bbn_1_B DATA FIRST_RESID 1 DATA SEQUENCE KRRWKKNFIA VSAANRFKKI SSSGAL 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 4.333 4.320 0.022 0.000 0.191 1 K C 0.000 176.615 176.600 0.026 0.000 0.988 1 K CA 0.000 56.302 56.287 0.025 0.000 0.838 1 K CB 0.000 32.511 32.500 0.019 0.000 1.064 2 R N 1.197 121.718 120.500 0.035 0.000 2.407 2 R HA 0.329 4.679 4.340 0.016 0.000 0.298 2 R C -0.818 175.526 176.300 0.073 0.000 1.166 2 R CA -0.350 55.769 56.100 0.033 0.000 1.006 2 R CB 0.050 30.363 30.300 0.022 0.000 1.145 2 R HN -0.104 8.191 8.270 0.041 0.000 0.538 3 R N 2.820 123.374 120.500 0.089 0.000 2.795 3 R HA 0.107 4.623 4.340 0.293 0.000 0.268 3 R C -0.705 175.733 176.300 0.229 0.000 1.041 3 R CA -0.495 55.730 56.100 0.209 0.000 0.927 3 R CB 2.129 32.539 30.300 0.183 0.000 1.235 3 R HN 0.156 8.460 8.270 0.057 0.000 0.463 4 W N 1.238 122.562 121.300 0.040 0.000 3.377 4 W HA 0.113 4.809 4.660 0.059 0.000 0.277 4 W C 0.517 177.105 176.519 0.114 0.000 1.311 4 W CA -0.455 56.928 57.345 0.064 0.000 1.703 4 W CB -0.391 29.098 29.460 0.048 0.000 1.095 4 W HN 0.448 9.072 8.180 0.739 0.000 0.715 5 K N 1.981 122.555 120.400 0.289 0.000 1.969 5 K HA -0.304 4.211 4.320 0.325 0.000 0.220 5 K C 1.544 178.262 176.600 0.197 0.000 1.040 5 K CA 3.262 59.700 56.287 0.251 0.000 0.981 5 K CB -0.802 31.799 32.500 0.167 0.000 0.746 5 K HN 0.055 8.338 8.250 0.254 0.119 0.444 6 K N -3.283 117.184 120.400 0.111 0.000 2.304 6 K HA -0.384 3.956 4.320 0.035 0.000 0.204 6 K C 2.177 178.800 176.600 0.039 0.000 1.044 6 K CA 2.796 59.113 56.287 0.050 0.000 0.932 6 K CB -0.897 31.617 32.500 0.024 0.000 0.735 6 K HN 0.338 8.649 8.250 0.101 0.000 0.468 7 N N 0.108 118.857 118.700 0.081 0.000 2.132 7 N HA -0.247 4.503 4.740 0.015 0.000 0.187 7 N C 1.292 176.875 175.510 0.122 0.000 1.038 7 N CA 2.576 55.668 53.050 0.071 0.000 0.846 7 N CB 0.468 38.990 38.487 0.058 0.000 1.012 7 N HN -0.587 7.801 8.380 0.116 0.061 0.429 8 F N 1.897 121.909 119.950 0.104 0.000 2.134 8 F HA -0.273 4.317 4.527 0.104 0.000 0.299 8 F C 1.842 177.680 175.800 0.064 0.000 1.097 8 F CA 2.686 60.747 58.000 0.101 0.000 1.264 8 F CB 0.092 39.164 39.000 0.121 0.000 1.001 8 F HN 0.184 8.605 8.300 0.393 0.115 0.479 9 I N -1.131 119.215 120.570 -0.374 0.000 2.127 9 I HA -0.707 2.951 4.170 -0.853 0.000 0.241 9 I C 1.299 177.210 176.117 -0.343 0.000 1.075 9 I CA 4.100 65.109 61.300 -0.484 0.000 1.334 9 I CB -0.339 37.582 38.000 -0.131 0.000 1.040 9 I HN 0.410 8.541 8.210 0.045 0.106 0.405 10 A N -0.418 122.293 122.820 -0.183 0.000 1.859 10 A HA -0.380 3.866 4.320 -0.124 0.000 0.218 10 A C 2.144 179.637 177.584 -0.152 0.000 1.209 10 A CA 3.346 55.303 52.037 -0.133 0.000 0.639 10 A CB -1.045 17.907 19.000 -0.079 0.000 0.835 10 A HN -0.642 7.436 8.150 -0.119 0.000 0.450 11 V N -2.257 117.577 119.914 -0.134 0.000 2.380 11 V HA -0.547 3.535 4.120 -0.064 0.000 0.251 11 V C 2.173 178.184 176.094 -0.139 0.000 1.063 11 V CA 4.197 66.440 62.300 -0.094 0.000 1.055 11 V CB -0.891 30.920 31.823 -0.019 0.000 0.657 11 V HN -0.431 7.695 8.190 -0.107 0.000 0.455 12 S N -0.664 114.851 115.700 -0.309 0.000 2.382 12 S HA -0.352 4.011 4.470 -0.178 0.000 0.228 12 S C 1.703 176.232 174.600 -0.118 0.000 1.027 12 S CA 4.020 62.044 58.200 -0.293 0.000 0.991 12 S CB -0.408 62.422 63.200 -0.615 0.000 0.823 12 S HN 0.137 8.061 8.310 -0.456 0.113 0.469 13 A N 0.628 123.374 122.820 -0.124 0.000 1.902 13 A HA -0.217 4.124 4.320 0.034 0.000 0.217 13 A C 1.732 179.302 177.584 -0.024 0.000 1.181 13 A CA 2.939 54.947 52.037 -0.048 0.000 0.623 13 A CB -0.920 18.009 19.000 -0.119 0.000 0.818 13 A HN -0.217 7.707 8.150 -0.182 0.117 0.443 14 A N -2.561 120.214 122.820 -0.075 0.000 1.970 14 A HA -0.223 4.029 4.320 -0.112 0.000 0.216 14 A C 1.785 179.401 177.584 0.054 0.000 1.170 14 A CA 2.533 54.540 52.037 -0.050 0.000 0.645 14 A CB -0.354 18.603 19.000 -0.071 0.000 0.816 14 A HN -0.377 7.716 8.150 -0.096 0.000 0.447 15 N N -0.833 117.890 118.700 0.037 0.000 2.135 15 N HA -0.266 4.508 4.740 0.058 0.000 0.186 15 N C 1.869 177.432 175.510 0.089 0.000 1.027 15 N CA 2.919 56.003 53.050 0.058 0.000 0.849 15 N CB -0.003 38.510 38.487 0.043 0.000 1.002 15 N HN 0.281 8.474 8.380 -0.003 0.186 0.425 16 R N -0.177 120.383 120.500 0.099 0.000 2.083 16 R HA -0.400 3.978 4.340 0.063 0.000 0.237 16 R C 2.194 178.569 176.300 0.124 0.000 1.137 16 R CA 3.908 60.068 56.100 0.099 0.000 0.951 16 R CB -0.296 30.064 30.300 0.100 0.000 0.851 16 R HN 0.215 8.414 8.270 0.075 0.116 0.434 17 F N -1.733 118.208 119.950 -0.016 0.000 2.115 17 F HA -0.427 4.093 4.527 -0.010 0.000 0.300 17 F C 1.400 177.196 175.800 -0.006 0.000 1.092 17 F CA 3.672 61.665 58.000 -0.012 0.000 1.245 17 F CB -0.128 38.863 39.000 -0.015 0.000 0.995 17 F HN -0.571 7.994 8.300 0.443 0.000 0.481 18 K N -2.101 118.404 120.400 0.175 0.000 2.025 18 K HA -0.323 4.051 4.320 0.090 0.000 0.207 18 K C 2.362 178.988 176.600 0.044 0.000 1.049 18 K CA 2.699 59.041 56.287 0.091 0.000 0.933 18 K CB -0.052 32.494 32.500 0.076 0.000 0.714 18 K HN -0.692 7.596 8.250 0.201 0.082 0.438 19 K N 0.100 120.524 120.400 0.041 0.000 2.211 19 K HA -0.261 4.071 4.320 0.020 0.000 0.204 19 K C 1.487 178.083 176.600 -0.008 0.000 1.047 19 K CA 2.582 58.880 56.287 0.019 0.000 0.935 19 K CB -0.549 31.966 32.500 0.026 0.000 0.728 19 K HN -0.137 8.149 8.250 0.060 0.000 0.452 20 I N -2.775 117.775 120.570 -0.033 0.000 2.502 20 I HA -0.369 3.759 4.170 -0.069 0.000 0.258 20 I C 0.601 176.684 176.117 -0.056 0.000 1.172 20 I CA 1.570 62.823 61.300 -0.077 0.000 1.430 20 I CB 0.009 37.901 38.000 -0.179 0.000 1.086 20 I HN 0.051 8.122 8.210 -0.024 0.125 0.440 21 S N 1.219 116.901 115.700 -0.031 0.000 2.531 21 S HA -0.352 4.104 4.470 -0.023 0.000 0.235 21 S C 1.000 175.589 174.600 -0.019 0.000 1.061 21 S CA 2.677 60.865 58.200 -0.019 0.000 1.250 21 S CB -0.017 63.182 63.200 -0.001 0.000 1.183 21 S HN -0.040 8.078 8.310 -0.018 0.181 0.413 22 S N -0.269 115.424 115.700 -0.011 0.000 4.567 22 S HA 0.006 4.467 4.470 -0.014 0.000 0.167 22 S C -0.781 173.816 174.600 -0.006 0.000 1.007 22 S CA 0.008 58.203 58.200 -0.010 0.000 1.212 22 S CB 0.872 64.069 63.200 -0.006 0.000 1.741 22 S HN -0.231 8.076 8.310 -0.005 0.000 0.689 23 S N 1.453 117.152 115.700 -0.001 0.000 3.797 23 S HA -0.086 4.387 4.470 0.004 0.000 0.374 23 S C -1.193 173.408 174.600 0.001 0.000 0.970 23 S CA 0.204 58.405 58.200 0.002 0.000 1.177 23 S CB -0.230 62.973 63.200 0.004 0.000 0.891 23 S HN -0.232 8.078 8.310 0.000 0.000 0.491 24 G N -0.606 108.194 108.800 -0.000 0.000 2.703 24 G HA2 0.593 4.553 3.960 0.000 0.000 0.294 24 G HA3 0.593 4.551 3.960 -0.002 0.000 0.294 24 G C -0.958 173.942 174.900 -0.000 0.000 1.451 24 G CA 0.077 45.177 45.100 -0.001 0.000 0.869 24 G HN 0.031 8.321 8.290 -0.000 0.000 0.516 25 A N 1.177 123.997 122.820 -0.000 0.000 3.513 25 A HA 0.822 5.142 4.320 0.000 0.000 0.195 25 A C 0.578 178.161 177.584 -0.001 0.000 2.063 25 A CA 0.192 52.229 52.037 -0.000 0.000 1.375 25 A CB -0.396 18.605 19.000 0.001 0.000 1.204 25 A HN 0.445 8.595 8.150 -0.000 0.000 0.385 26 L N 0.000 121.223 121.223 -0.001 0.000 2.949 26 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 26 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 26 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 26 L HN 0.000 8.230 8.230 -0.000 0.000 0.502