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 2b1f_1_C DATA FIRST_RESID 1 DATA SEQUENCE KVKQLEDAVE ELLSANYHLE NAVARLKKLV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.601 176.600 0.002 0.000 0.988 1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 1 K CB 0.000 32.501 32.500 0.001 0.000 1.064 2 V N -1.209 118.706 119.914 0.002 0.000 2.568 2 V HA -0.188 3.932 4.120 -0.000 0.000 0.253 2 V C 2.546 178.641 176.094 0.002 0.000 1.072 2 V CA 2.151 64.452 62.300 0.002 0.000 1.084 2 V CB -0.915 30.909 31.823 0.001 0.000 0.676 2 V HN 0.885 nan 8.190 nan 0.000 0.469 3 K N 0.271 120.672 120.400 0.002 0.000 2.097 3 K HA -0.215 4.104 4.320 -0.000 0.000 0.206 3 K C 2.320 178.922 176.600 0.003 0.000 1.049 3 K CA 1.863 58.151 56.287 0.002 0.000 0.933 3 K CB -0.210 32.291 32.500 0.001 0.000 0.717 3 K HN 0.641 nan 8.250 nan 0.000 0.442 4 Q N 0.306 120.108 119.800 0.003 0.000 2.119 4 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 4 Q C 2.177 178.180 176.000 0.004 0.000 0.972 4 Q CA 1.264 57.069 55.803 0.004 0.000 0.847 4 Q CB -0.011 28.729 28.738 0.003 0.000 0.903 4 Q HN 0.350 nan 8.270 nan 0.000 0.433 5 L N 0.400 121.626 121.223 0.004 0.000 2.072 5 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 5 L C 2.134 179.007 176.870 0.005 0.000 1.079 5 L CA 1.110 55.953 54.840 0.005 0.000 0.752 5 L CB -0.334 41.727 42.059 0.004 0.000 0.906 5 L HN 0.218 nan 8.230 nan 0.000 0.436 6 E N -0.025 120.178 120.200 0.004 0.000 2.106 6 E HA -0.250 4.099 4.350 -0.000 0.000 0.192 6 E C 1.690 178.292 176.600 0.005 0.000 0.984 6 E CA 1.278 57.681 56.400 0.004 0.000 0.806 6 E CB -0.076 29.625 29.700 0.002 0.000 0.750 6 E HN 0.376 nan 8.360 nan 0.000 0.458 7 D N 0.644 121.047 120.400 0.005 0.000 2.123 7 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 7 D C 1.891 178.197 176.300 0.010 0.000 0.992 7 D CA 1.494 55.498 54.000 0.007 0.000 0.833 7 D CB -0.078 40.726 40.800 0.006 0.000 0.954 7 D HN 0.135 nan 8.370 nan 0.000 0.455 8 A N -0.057 122.768 122.820 0.010 0.000 1.902 8 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 8 A C 2.613 180.205 177.584 0.014 0.000 1.181 8 A CA 1.642 53.686 52.037 0.012 0.000 0.623 8 A CB -0.863 18.143 19.000 0.010 0.000 0.818 8 A HN 0.203 nan 8.150 nan 0.000 0.443 9 V N 0.525 120.446 119.914 0.011 0.000 2.287 9 V HA -0.265 3.854 4.120 -0.000 0.000 0.248 9 V C 2.722 178.824 176.094 0.014 0.000 1.053 9 V CA 2.311 64.618 62.300 0.012 0.000 1.027 9 V CB -0.676 31.152 31.823 0.008 0.000 0.646 9 V HN 0.714 nan 8.190 nan 0.000 0.447 10 E N 0.278 120.485 120.200 0.011 0.000 2.085 10 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 10 E C 2.187 178.800 176.600 0.022 0.000 0.994 10 E CA 1.583 57.989 56.400 0.011 0.000 0.801 10 E CB -0.160 29.544 29.700 0.006 0.000 0.743 10 E HN 0.630 nan 8.360 nan 0.000 0.453 11 E N 0.463 120.678 120.200 0.026 0.000 2.110 11 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 11 E C 2.408 179.038 176.600 0.049 0.000 0.988 11 E CA 0.803 57.226 56.400 0.038 0.000 0.804 11 E CB -0.233 29.485 29.700 0.031 0.000 0.745 11 E HN 0.384 nan 8.360 nan 0.000 0.458 12 L N 0.421 121.668 121.223 0.039 0.000 2.217 12 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 12 L C 2.507 179.408 176.870 0.051 0.000 1.107 12 L CA 0.407 55.273 54.840 0.043 0.000 0.783 12 L CB -0.329 41.748 42.059 0.030 0.000 0.919 12 L HN 0.085 nan 8.230 nan 0.000 0.442 13 L N -1.101 120.148 121.223 0.043 0.000 2.093 13 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 13 L C 2.681 179.594 176.870 0.072 0.000 1.085 13 L CA 0.928 55.794 54.840 0.043 0.000 0.755 13 L CB -0.497 41.572 42.059 0.018 0.000 0.904 13 L HN 0.161 nan 8.230 nan 0.000 0.435 14 S N -0.005 115.745 115.700 0.083 0.000 2.368 14 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 14 S C 2.234 176.980 174.600 0.243 0.000 1.029 14 S CA 1.129 59.419 58.200 0.151 0.000 0.988 14 S CB -0.244 63.049 63.200 0.155 0.000 0.838 14 S HN 0.481 nan 8.310 nan 0.000 0.462 15 A N 2.617 125.541 122.820 0.172 0.000 1.883 15 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 15 A C 1.997 179.658 177.584 0.127 0.000 1.186 15 A CA 1.803 53.933 52.037 0.154 0.000 0.624 15 A CB -0.942 18.111 19.000 0.088 0.000 0.822 15 A HN 0.617 nan 8.150 nan 0.000 0.444 16 N N -1.540 117.218 118.700 0.097 0.000 2.120 16 N HA -0.240 4.500 4.740 -0.000 0.000 0.188 16 N C 1.824 177.371 175.510 0.062 0.000 1.024 16 N CA 1.947 55.037 53.050 0.067 0.000 0.852 16 N CB -0.359 38.162 38.487 0.057 0.000 1.003 16 N HN 0.558 nan 8.380 nan 0.000 0.424 17 Y N 1.631 121.902 120.300 -0.049 0.000 2.097 17 Y HA -0.231 4.318 4.550 -0.001 0.000 0.282 17 Y C 2.487 178.301 175.900 -0.143 0.000 1.152 17 Y CA 1.967 59.988 58.100 -0.131 0.000 1.136 17 Y CB -0.855 37.467 38.460 -0.230 0.000 0.975 17 Y HN 0.236 nan 8.280 nan 0.000 0.498 18 H N -0.206 118.758 119.070 -0.177 0.000 2.395 18 H HA -0.127 4.429 4.556 0.000 0.000 0.299 18 H C 2.460 177.678 175.328 -0.183 0.000 1.070 18 H CA 1.598 57.489 56.048 -0.262 0.000 1.356 18 H CB -0.549 29.179 29.762 -0.057 0.000 1.401 18 H HN 0.462 nan 8.280 nan 0.000 0.524 19 L N 1.122 122.357 121.223 0.020 0.000 2.017 19 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 19 L C 2.162 179.003 176.870 -0.049 0.000 1.073 19 L CA 1.508 56.345 54.840 -0.005 0.000 0.745 19 L CB -0.141 41.926 42.059 0.013 0.000 0.894 19 L HN 0.189 nan 8.230 nan 0.000 0.432 20 E N -0.275 119.880 120.200 -0.076 0.000 2.204 20 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 20 E C 1.788 178.319 176.600 -0.115 0.000 0.989 20 E CA 0.915 57.268 56.400 -0.077 0.000 0.824 20 E CB -0.112 29.555 29.700 -0.054 0.000 0.756 20 E HN 0.566 nan 8.360 nan 0.000 0.477 21 N N 1.132 119.708 118.700 -0.207 0.000 2.084 21 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 21 N C 1.754 177.204 175.510 -0.100 0.000 1.030 21 N CA 1.430 54.363 53.050 -0.195 0.000 0.849 21 N CB -0.433 37.874 38.487 -0.300 0.000 1.012 21 N HN 0.142 nan 8.380 nan 0.000 0.423 22 A N 0.642 123.416 122.820 -0.076 0.000 1.902 22 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 22 A C 2.522 180.085 177.584 -0.034 0.000 1.181 22 A CA 1.428 53.439 52.037 -0.042 0.000 0.623 22 A CB -0.838 18.145 19.000 -0.028 0.000 0.818 22 A HN 0.109 nan 8.150 nan 0.000 0.443 23 V N -0.100 119.793 119.914 -0.035 0.000 2.295 23 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 23 V C 3.080 179.159 176.094 -0.025 0.000 1.049 23 V CA 2.020 64.305 62.300 -0.025 0.000 1.024 23 V CB -1.330 30.479 31.823 -0.022 0.000 0.648 23 V HN 0.622 nan 8.190 nan 0.000 0.447 24 A N -0.134 122.667 122.820 -0.032 0.000 1.908 24 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 24 A C 2.383 179.954 177.584 -0.022 0.000 1.181 24 A CA 2.048 54.069 52.037 -0.026 0.000 0.627 24 A CB -0.490 18.491 19.000 -0.031 0.000 0.818 24 A HN 0.531 nan 8.150 nan 0.000 0.445 25 R N -0.738 119.747 120.500 -0.026 0.000 2.090 25 R HA 0.102 4.441 4.340 -0.000 0.000 0.228 25 R C 2.042 178.334 176.300 -0.014 0.000 1.110 25 R CA 1.094 57.182 56.100 -0.019 0.000 0.973 25 R CB -0.407 29.880 30.300 -0.021 0.000 0.869 25 R HN 0.495 nan 8.270 nan 0.000 0.440 26 L N 0.796 122.009 121.223 -0.015 0.000 2.083 26 L HA -0.178 4.161 4.340 -0.000 0.000 0.209 26 L C 2.234 179.098 176.870 -0.010 0.000 1.083 26 L CA 1.436 56.270 54.840 -0.012 0.000 0.752 26 L CB -0.354 41.698 42.059 -0.012 0.000 0.899 26 L HN 0.145 nan 8.230 nan 0.000 0.433 27 K N 0.032 120.426 120.400 -0.011 0.000 2.057 27 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 27 K C 2.162 178.758 176.600 -0.007 0.000 1.049 27 K CA 1.222 57.504 56.287 -0.008 0.000 0.931 27 K CB -0.011 32.484 32.500 -0.009 0.000 0.714 27 K HN -0.009 nan 8.250 nan 0.000 0.440 28 K N 1.069 121.465 120.400 -0.008 0.000 2.097 28 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 28 K C 1.846 178.443 176.600 -0.005 0.000 1.049 28 K CA 0.916 57.200 56.287 -0.006 0.000 0.933 28 K CB -0.230 32.266 32.500 -0.006 0.000 0.717 28 K HN 0.077 nan 8.250 nan 0.000 0.442 29 L N -0.193 121.026 121.223 -0.006 0.000 2.017 29 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 29 L C 1.970 178.837 176.870 -0.004 0.000 1.073 29 L CA 0.939 55.776 54.840 -0.005 0.000 0.745 29 L CB -0.389 41.666 42.059 -0.006 0.000 0.894 29 L HN -0.048 nan 8.230 nan 0.000 0.432 30 V N 0.025 119.936 119.914 -0.005 0.000 2.527 30 V HA -0.206 3.913 4.120 -0.000 0.000 0.255 30 V C 1.465 177.557 176.094 -0.003 0.000 1.081 30 V CA 1.474 63.772 62.300 -0.004 0.000 1.092 30 V CB -1.243 30.578 31.823 -0.004 0.000 0.673 30 V HN 0.510 nan 8.190 nan 0.000 0.470 31 G N 0.000 108.798 108.800 -0.003 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