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_B DATA FIRST_RESID 1 DATA SEQUENCE KVKQLEDAVE ELLSANYHLE NAVARLKKLV GE 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 0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 0.000 0.000 1.064 2 V N 0.449 120.363 119.914 0.000 0.000 2.759 2 V HA -0.105 4.015 4.120 0.000 0.000 0.256 2 V C 2.088 178.182 176.094 0.001 0.000 1.080 2 V CA 1.301 63.601 62.300 0.001 0.000 1.101 2 V CB -0.347 31.476 31.823 0.000 0.000 0.698 2 V HN 0.715 nan 8.190 nan 0.000 0.477 3 K N -0.228 120.172 120.400 0.000 0.000 2.152 3 K HA -0.227 4.094 4.320 0.000 0.000 0.206 3 K C 2.354 178.954 176.600 0.000 0.000 1.048 3 K CA 1.797 58.084 56.287 -0.000 0.000 0.933 3 K CB -0.165 32.334 32.500 -0.001 0.000 0.721 3 K HN 0.551 nan 8.250 nan 0.000 0.447 4 Q N 0.611 120.411 119.800 0.001 0.000 2.077 4 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 4 Q C 2.287 178.288 176.000 0.002 0.000 0.989 4 Q CA 1.392 57.195 55.803 0.001 0.000 0.853 4 Q CB -0.303 28.436 28.738 0.001 0.000 0.907 4 Q HN 0.406 nan 8.270 nan 0.000 0.418 5 L N 0.879 122.103 121.223 0.002 0.000 2.056 5 L HA -0.188 4.152 4.340 0.000 0.000 0.207 5 L C 2.571 179.443 176.870 0.003 0.000 1.078 5 L CA 1.514 56.355 54.840 0.003 0.000 0.749 5 L CB -0.630 41.431 42.059 0.003 0.000 0.901 5 L HN 0.389 nan 8.230 nan 0.000 0.433 6 E N -0.171 120.030 120.200 0.002 0.000 2.152 6 E HA -0.230 4.120 4.350 0.000 0.000 0.192 6 E C 1.217 177.817 176.600 0.001 0.000 0.983 6 E CA 1.332 57.733 56.400 0.001 0.000 0.818 6 E CB -0.171 29.530 29.700 0.000 0.000 0.758 6 E HN 0.400 nan 8.360 nan 0.000 0.467 7 D N 1.489 121.890 120.400 0.001 0.000 2.117 7 D HA -0.050 4.590 4.640 0.000 0.000 0.198 7 D C 2.019 178.321 176.300 0.004 0.000 0.982 7 D CA 1.687 55.688 54.000 0.001 0.000 0.828 7 D CB -0.283 40.517 40.800 0.001 0.000 0.967 7 D HN 0.348 nan 8.370 nan 0.000 0.464 8 A N 0.533 123.356 122.820 0.005 0.000 1.902 8 A HA -0.149 4.171 4.320 0.000 0.000 0.217 8 A C 2.513 180.102 177.584 0.009 0.000 1.181 8 A CA 1.280 53.321 52.037 0.007 0.000 0.623 8 A CB -0.816 18.188 19.000 0.007 0.000 0.818 8 A HN 0.140 nan 8.150 nan 0.000 0.443 9 V N 0.084 120.003 119.914 0.008 0.000 2.287 9 V HA -0.305 3.815 4.120 0.000 0.000 0.248 9 V C 2.558 178.658 176.094 0.010 0.000 1.053 9 V CA 2.441 64.746 62.300 0.009 0.000 1.027 9 V CB -0.727 31.100 31.823 0.007 0.000 0.646 9 V HN 0.790 nan 8.190 nan 0.000 0.447 10 E N -0.055 120.148 120.200 0.006 0.000 2.077 10 E HA -0.255 4.095 4.350 0.000 0.000 0.193 10 E C 2.191 178.796 176.600 0.008 0.000 0.989 10 E CA 1.553 57.954 56.400 0.002 0.000 0.800 10 E CB -0.070 29.627 29.700 -0.004 0.000 0.746 10 E HN 0.715 nan 8.360 nan 0.000 0.452 11 E N 0.416 120.623 120.200 0.012 0.000 2.077 11 E HA -0.191 4.159 4.350 0.000 0.000 0.193 11 E C 2.343 178.964 176.600 0.034 0.000 0.989 11 E CA 0.962 57.376 56.400 0.022 0.000 0.800 11 E CB -0.105 29.606 29.700 0.019 0.000 0.746 11 E HN 0.363 nan 8.360 nan 0.000 0.452 12 L N 0.703 121.944 121.223 0.029 0.000 2.083 12 L HA -0.198 4.143 4.340 0.000 0.000 0.209 12 L C 2.479 179.376 176.870 0.044 0.000 1.083 12 L CA 0.895 55.756 54.840 0.035 0.000 0.752 12 L CB -0.348 41.727 42.059 0.026 0.000 0.899 12 L HN 0.173 nan 8.230 nan 0.000 0.433 13 L N -1.382 119.862 121.223 0.035 0.000 2.141 13 L HA -0.148 4.192 4.340 0.000 0.000 0.209 13 L C 2.686 179.591 176.870 0.058 0.000 1.094 13 L CA 0.708 55.573 54.840 0.041 0.000 0.763 13 L CB -0.406 41.667 42.059 0.023 0.000 0.908 13 L HN 0.162 nan 8.230 nan 0.000 0.437 14 S N 0.018 115.745 115.700 0.045 0.000 2.356 14 S HA -0.169 4.301 4.470 0.000 0.000 0.223 14 S C 2.243 176.952 174.600 0.180 0.000 1.032 14 S CA 1.232 59.469 58.200 0.061 0.000 1.005 14 S CB -0.250 62.983 63.200 0.054 0.000 0.867 14 S HN 0.492 nan 8.310 nan 0.000 0.449 15 A N 2.066 124.978 122.820 0.152 0.000 1.892 15 A HA -0.213 4.107 4.320 0.000 0.000 0.218 15 A C 1.939 179.616 177.584 0.156 0.000 1.188 15 A CA 2.160 54.295 52.037 0.163 0.000 0.631 15 A CB -0.947 18.108 19.000 0.093 0.000 0.822 15 A HN 0.507 nan 8.150 nan 0.000 0.447 16 N N -1.911 116.855 118.700 0.111 0.000 2.244 16 N HA -0.145 4.595 4.740 0.000 0.000 0.183 16 N C 1.459 177.018 175.510 0.081 0.000 1.016 16 N CA 1.418 54.516 53.050 0.081 0.000 0.866 16 N CB -0.451 38.069 38.487 0.056 0.000 0.980 16 N HN 0.601 nan 8.380 nan 0.000 0.430 17 Y N 0.623 120.891 120.300 -0.053 0.000 2.097 17 Y HA -0.255 4.294 4.550 -0.000 0.000 0.282 17 Y C 2.282 178.090 175.900 -0.153 0.000 1.152 17 Y CA 1.979 59.995 58.100 -0.141 0.000 1.136 17 Y CB -0.413 37.895 38.460 -0.254 0.000 0.975 17 Y HN 0.300 nan 8.280 nan 0.000 0.498 18 H N -0.871 118.322 119.070 0.204 0.000 2.423 18 H HA -0.122 4.434 4.556 0.000 0.000 0.297 18 H C 2.192 177.521 175.328 0.002 0.000 1.075 18 H CA 1.499 57.603 56.048 0.093 0.000 1.342 18 H CB -0.331 29.510 29.762 0.131 0.000 1.395 18 H HN 0.393 nan 8.280 nan 0.000 0.530 19 L N 1.612 122.906 121.223 0.118 0.000 2.056 19 L HA -0.109 4.231 4.340 0.000 0.000 0.207 19 L C 2.093 178.962 176.870 -0.001 0.000 1.078 19 L CA 1.561 56.434 54.840 0.055 0.000 0.749 19 L CB -0.443 41.646 42.059 0.051 0.000 0.901 19 L HN 0.103 nan 8.230 nan 0.000 0.433 20 E N -0.575 119.599 120.200 -0.043 0.000 2.077 20 E HA -0.224 4.126 4.350 0.000 0.000 0.193 20 E C 1.887 178.422 176.600 -0.109 0.000 0.989 20 E CA 1.266 57.616 56.400 -0.083 0.000 0.800 20 E CB -0.173 29.451 29.700 -0.127 0.000 0.746 20 E HN 0.523 nan 8.360 nan 0.000 0.452 21 N N 0.786 119.390 118.700 -0.158 0.000 2.069 21 N HA -0.159 4.581 4.740 0.000 0.000 0.191 21 N C 1.693 177.173 175.510 -0.050 0.000 1.031 21 N CA 1.432 54.400 53.050 -0.135 0.000 0.852 21 N CB -0.468 37.933 38.487 -0.144 0.000 1.018 21 N HN 0.155 nan 8.380 nan 0.000 0.423 22 A N 0.609 123.421 122.820 -0.013 0.000 1.902 22 A HA -0.072 4.248 4.320 0.000 0.000 0.217 22 A C 2.519 180.097 177.584 -0.009 0.000 1.181 22 A CA 1.310 53.349 52.037 0.002 0.000 0.623 22 A CB -0.808 18.204 19.000 0.019 0.000 0.818 22 A HN 0.110 nan 8.150 nan 0.000 0.443 23 V N -0.159 119.746 119.914 -0.015 0.000 2.343 23 V HA -0.255 3.865 4.120 0.000 0.000 0.247 23 V C 3.052 179.133 176.094 -0.021 0.000 1.051 23 V CA 1.978 64.268 62.300 -0.016 0.000 1.036 23 V CB -1.175 30.638 31.823 -0.018 0.000 0.654 23 V HN 0.622 nan 8.190 nan 0.000 0.451 24 A N -0.169 122.632 122.820 -0.033 0.000 1.902 24 A HA -0.214 4.106 4.320 0.000 0.000 0.217 24 A C 2.360 179.930 177.584 -0.025 0.000 1.181 24 A CA 1.739 53.755 52.037 -0.034 0.000 0.623 24 A CB -0.489 18.482 19.000 -0.050 0.000 0.818 24 A HN 0.501 nan 8.150 nan 0.000 0.443 25 R N -0.557 119.930 120.500 -0.022 0.000 2.083 25 R HA -0.112 4.228 4.340 0.000 0.000 0.237 25 R C 2.058 178.352 176.300 -0.009 0.000 1.137 25 R CA 1.715 57.807 56.100 -0.013 0.000 0.951 25 R CB -0.565 29.731 30.300 -0.007 0.000 0.851 25 R HN 0.521 nan 8.270 nan 0.000 0.434 26 L N 0.532 121.750 121.223 -0.008 0.000 2.072 26 L HA -0.134 4.206 4.340 0.000 0.000 0.205 26 L C 2.301 179.167 176.870 -0.007 0.000 1.079 26 L CA 1.304 56.141 54.840 -0.006 0.000 0.752 26 L CB -0.323 41.733 42.059 -0.004 0.000 0.906 26 L HN 0.104 nan 8.230 nan 0.000 0.436 27 K N -0.088 120.306 120.400 -0.009 0.000 2.152 27 K HA -0.159 4.161 4.320 0.000 0.000 0.206 27 K C 2.155 178.750 176.600 -0.009 0.000 1.048 27 K CA 0.981 57.263 56.287 -0.009 0.000 0.933 27 K CB -0.004 32.489 32.500 -0.012 0.000 0.721 27 K HN 0.118 nan 8.250 nan 0.000 0.447 28 K N 0.836 121.230 120.400 -0.010 0.000 2.097 28 K HA -0.060 4.260 4.320 0.000 0.000 0.205 28 K C 2.073 178.669 176.600 -0.006 0.000 1.050 28 K CA 1.044 57.326 56.287 -0.008 0.000 0.938 28 K CB -0.125 32.370 32.500 -0.009 0.000 0.718 28 K HN 0.179 nan 8.250 nan 0.000 0.442 29 L N 0.380 121.600 121.223 -0.005 0.000 2.109 29 L HA -0.105 4.235 4.340 0.000 0.000 0.207 29 L C 2.341 179.209 176.870 -0.003 0.000 1.086 29 L CA 0.391 55.228 54.840 -0.004 0.000 0.760 29 L CB -0.429 41.628 42.059 -0.003 0.000 0.910 29 L HN -0.159 nan 8.230 nan 0.000 0.437 30 V N 0.362 120.274 119.914 -0.004 0.000 2.392 30 V HA -0.223 3.897 4.120 0.000 0.000 0.249 30 V C 2.182 178.274 176.094 -0.003 0.000 1.059 30 V CA 1.991 64.288 62.300 -0.004 0.000 1.051 30 V CB -1.010 30.811 31.823 -0.004 0.000 0.658 30 V HN 0.579 nan 8.190 nan 0.000 0.455 31 G N -0.533 108.264 108.800 -0.004 0.000 3.262 31 G HA2 0.037 3.997 3.960 0.000 0.000 0.228 31 G HA3 0.037 3.997 3.960 0.000 0.000 0.228 31 G C 0.511 175.409 174.900 -0.003 0.000 1.197 31 G CA -0.168 44.930 45.100 -0.004 0.000 0.819 31 G HN 0.565 nan 8.290 nan 0.000 0.531 32 E N 0.000 120.198 120.200 -0.003 0.000 0.000 32 E HA 0.000 4.350 4.350 0.000 0.000 0.000 32 E CA 0.000 56.398 56.400 -0.002 0.000 0.000 32 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000