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 1jb6_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSKLSQLQTE LXAALLESGL SKEALIQALG EW 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.096 176.094 0.004 0.000 1.182 2 V CA 0.000 62.301 62.300 0.003 0.000 1.235 2 V CB 0.000 31.824 31.823 0.002 0.000 1.184 3 S N 4.023 119.726 115.700 0.005 0.000 2.579 3 S HA 0.287 4.772 4.470 0.026 0.000 0.275 3 S C 0.943 175.547 174.600 0.006 0.000 1.345 3 S CA -0.284 57.919 58.200 0.006 0.000 1.031 3 S CB 1.075 64.280 63.200 0.007 0.000 0.892 3 S HN 0.679 nan 8.310 nan 0.000 0.529 4 K N 1.249 121.653 120.400 0.006 0.000 2.097 4 K HA -0.013 4.322 4.320 0.026 0.000 0.206 4 K C 1.839 178.444 176.600 0.007 0.000 1.049 4 K CA 0.993 57.284 56.287 0.006 0.000 0.933 4 K CB -0.839 31.664 32.500 0.005 0.000 0.717 4 K HN 0.696 nan 8.250 nan 0.000 0.442 5 L N 0.836 122.064 121.223 0.009 0.000 2.046 5 L HA -0.200 4.155 4.340 0.026 0.000 0.208 5 L C 2.595 179.472 176.870 0.012 0.000 1.077 5 L CA 1.293 56.140 54.840 0.011 0.000 0.747 5 L CB -0.333 41.734 42.059 0.013 0.000 0.896 5 L HN 0.179 nan 8.230 nan 0.000 0.432 6 S N -0.814 114.893 115.700 0.010 0.000 2.356 6 S HA -0.305 4.180 4.470 0.026 0.000 0.223 6 S C 1.936 176.540 174.600 0.007 0.000 1.032 6 S CA 1.844 60.050 58.200 0.009 0.000 1.005 6 S CB -0.197 63.007 63.200 0.007 0.000 0.867 6 S HN 0.540 nan 8.310 nan 0.000 0.449 7 Q N -0.258 119.545 119.800 0.005 0.000 2.084 7 Q HA -0.147 4.209 4.340 0.026 0.000 0.202 7 Q C 2.200 178.203 176.000 0.005 0.000 0.978 7 Q CA 1.700 57.505 55.803 0.004 0.000 0.844 7 Q CB -0.316 28.424 28.738 0.004 0.000 0.898 7 Q HN 0.545 nan 8.270 nan 0.000 0.426 8 L N 0.946 122.173 121.223 0.007 0.000 2.083 8 L HA -0.194 4.161 4.340 0.026 0.000 0.209 8 L C 2.131 179.006 176.870 0.009 0.000 1.083 8 L CA 1.844 56.688 54.840 0.007 0.000 0.752 8 L CB -0.421 41.644 42.059 0.008 0.000 0.899 8 L HN 0.273 nan 8.230 nan 0.000 0.433 9 Q N -1.439 118.367 119.800 0.011 0.000 2.079 9 Q HA -0.168 4.187 4.340 0.026 0.000 0.200 9 Q C 1.977 177.982 176.000 0.009 0.000 0.974 9 Q CA 2.133 57.944 55.803 0.013 0.000 0.840 9 Q CB -0.322 28.426 28.738 0.017 0.000 0.898 9 Q HN 0.513 nan 8.270 nan 0.000 0.430 10 T N 0.701 115.258 114.554 0.005 0.000 2.746 10 T HA -0.169 4.197 4.350 0.026 0.000 0.267 10 T C 1.637 176.338 174.700 0.002 0.000 1.039 10 T CA 1.503 63.603 62.100 0.001 0.000 1.142 10 T CB -0.142 68.725 68.868 -0.001 0.000 0.866 10 T HN 0.222 nan 8.240 nan 0.000 0.444 11 E N 0.128 120.329 120.200 0.003 0.000 2.072 11 E HA -0.004 4.361 4.350 0.026 0.000 0.191 11 E C 0.710 177.312 176.600 0.004 0.000 0.985 11 E CA 0.390 56.792 56.400 0.003 0.000 0.801 11 E CB -0.328 29.374 29.700 0.003 0.000 0.750 11 E HN 0.188 nan 8.360 nan 0.000 0.452 15 A N 0.390 123.211 122.820 0.002 0.000 1.933 15 A HA 0.105 4.441 4.320 0.026 0.000 0.218 15 A C 2.028 179.614 177.584 0.004 0.000 1.175 15 A CA 1.665 53.703 52.037 0.003 0.000 0.628 15 A CB -0.688 18.314 19.000 0.004 0.000 0.814 15 A HN 0.571 nan 8.150 nan 0.000 0.444 16 L N -0.749 120.477 121.223 0.005 0.000 2.046 16 L HA -0.182 4.174 4.340 0.026 0.000 0.208 16 L C 2.587 179.460 176.870 0.005 0.000 1.077 16 L CA 1.111 55.955 54.840 0.006 0.000 0.747 16 L CB -0.471 41.593 42.059 0.009 0.000 0.896 16 L HN 0.394 nan 8.230 nan 0.000 0.432 17 L N -0.594 120.631 121.223 0.003 0.000 2.017 17 L HA -0.233 4.123 4.340 0.026 0.000 0.208 17 L C 2.520 179.391 176.870 0.001 0.000 1.073 17 L CA 1.120 55.961 54.840 0.001 0.000 0.745 17 L CB -0.401 41.658 42.059 -0.001 0.000 0.894 17 L HN 0.209 nan 8.230 nan 0.000 0.432 18 E N 0.047 120.247 120.200 0.001 0.000 2.265 18 E HA -0.173 4.192 4.350 0.026 0.000 0.196 18 E C 2.130 178.731 176.600 0.002 0.000 0.996 18 E CA 1.111 57.511 56.400 0.001 0.000 0.832 18 E CB -0.027 29.674 29.700 0.001 0.000 0.756 18 E HN 0.440 nan 8.360 nan 0.000 0.491 19 S N -1.503 114.199 115.700 0.002 0.000 2.607 19 S HA 0.144 4.629 4.470 0.026 0.000 0.224 19 S C 1.420 176.022 174.600 0.003 0.000 0.969 19 S CA 0.487 58.689 58.200 0.003 0.000 0.927 19 S CB 0.083 63.285 63.200 0.004 0.000 0.772 19 S HN 0.389 nan 8.310 nan 0.000 0.533 20 G N 0.481 109.282 108.800 0.003 0.000 2.131 20 G HA2 -0.193 3.782 3.960 0.026 0.000 0.201 20 G HA3 -0.193 3.782 3.960 0.026 0.000 0.201 20 G C -0.198 174.705 174.900 0.004 0.000 1.000 20 G CA -0.133 44.969 45.100 0.003 0.000 0.680 20 G HN 0.670 nan 8.290 nan 0.000 0.514 21 L N 2.392 123.618 121.223 0.005 0.000 2.559 21 L HA 0.517 4.872 4.340 0.026 0.000 0.282 21 L C 1.150 178.023 176.870 0.006 0.000 1.232 21 L CA 0.681 55.525 54.840 0.006 0.000 0.885 21 L CB 0.581 42.644 42.059 0.007 0.000 1.131 21 L HN 0.846 nan 8.230 nan 0.000 0.498 22 S N 3.667 119.372 115.700 0.007 0.000 2.632 22 S HA 0.301 4.786 4.470 0.026 0.000 0.271 22 S C 0.912 175.516 174.600 0.008 0.000 1.260 22 S CA -0.015 58.189 58.200 0.007 0.000 1.010 22 S CB 1.012 64.217 63.200 0.007 0.000 0.965 22 S HN 0.813 nan 8.310 nan 0.000 0.534 23 K N 0.732 121.136 120.400 0.006 0.000 2.211 23 K HA -0.066 4.269 4.320 0.026 0.000 0.203 23 K C 1.253 177.859 176.600 0.010 0.000 1.050 23 K CA 1.453 57.743 56.287 0.006 0.000 0.945 23 K CB -0.274 32.228 32.500 0.004 0.000 0.732 23 K HN 0.566 nan 8.250 nan 0.000 0.451 24 E N 1.194 121.400 120.200 0.011 0.000 2.106 24 E HA -0.077 4.289 4.350 0.026 0.000 0.192 24 E C 2.023 178.634 176.600 0.019 0.000 0.984 24 E CA 1.486 57.894 56.400 0.014 0.000 0.806 24 E CB -0.296 29.411 29.700 0.012 0.000 0.750 24 E HN 0.507 nan 8.360 nan 0.000 0.458 25 A N 0.247 123.078 122.820 0.018 0.000 1.930 25 A HA -0.120 4.215 4.320 0.026 0.000 0.217 25 A C 2.134 179.737 177.584 0.031 0.000 1.175 25 A CA 1.005 53.056 52.037 0.023 0.000 0.627 25 A CB -0.519 18.492 19.000 0.019 0.000 0.815 25 A HN 0.209 nan 8.150 nan 0.000 0.443 26 L N -0.713 120.525 121.223 0.025 0.000 2.072 26 L HA -0.094 4.262 4.340 0.026 0.000 0.205 26 L C 2.414 179.306 176.870 0.036 0.000 1.079 26 L CA 0.933 55.789 54.840 0.027 0.000 0.752 26 L CB -0.412 41.654 42.059 0.011 0.000 0.906 26 L HN 0.356 nan 8.230 nan 0.000 0.436 27 I N -0.470 120.118 120.570 0.030 0.000 2.226 27 I HA -0.325 3.861 4.170 0.026 0.000 0.245 27 I C 2.717 178.867 176.117 0.055 0.000 1.100 27 I CA 1.322 62.644 61.300 0.036 0.000 1.374 27 I CB -0.285 37.730 38.000 0.025 0.000 1.057 27 I HN 0.400 nan 8.210 nan 0.000 0.413 28 Q N 1.125 120.955 119.800 0.050 0.000 2.084 28 Q HA -0.230 4.125 4.340 0.026 0.000 0.202 28 Q C 2.333 178.383 176.000 0.083 0.000 0.978 28 Q CA 1.953 57.788 55.803 0.054 0.000 0.844 28 Q CB -0.068 28.693 28.738 0.039 0.000 0.898 28 Q HN 0.542 nan 8.270 nan 0.000 0.426 29 A N 0.813 123.691 122.820 0.097 0.000 1.902 29 A HA -0.173 4.163 4.320 0.026 0.000 0.217 29 A C 1.977 179.728 177.584 0.279 0.000 1.181 29 A CA 1.270 53.400 52.037 0.156 0.000 0.623 29 A CB -0.756 18.326 19.000 0.138 0.000 0.818 29 A HN 0.479 nan 8.150 nan 0.000 0.443 30 L N 0.416 121.762 121.223 0.206 0.000 2.191 30 L HA -0.038 4.317 4.340 0.026 0.000 0.212 30 L C 2.269 179.338 176.870 0.331 0.000 1.103 30 L CA 1.889 56.867 54.840 0.230 0.000 0.769 30 L CB -0.898 41.200 42.059 0.065 0.000 0.908 30 L HN 0.313 nan 8.230 nan 0.000 0.438 31 G N -1.215 107.710 108.800 0.209 0.000 2.479 31 G HA2 -0.241 3.734 3.960 0.026 0.000 0.220 31 G HA3 -0.241 3.734 3.960 0.026 0.000 0.220 31 G C 1.356 176.345 174.900 0.148 0.000 1.115 31 G CA 0.605 45.797 45.100 0.154 0.000 0.757 31 G HN 0.556 nan 8.290 nan 0.000 0.560 32 E N -0.976 119.315 120.200 0.153 0.000 2.401 32 E HA -0.042 4.323 4.350 0.026 0.000 0.199 32 E C 0.547 177.009 176.600 -0.231 0.000 1.023 32 E CA 0.210 56.532 56.400 -0.131 0.000 0.859 32 E CB 0.091 29.536 29.700 -0.425 0.000 0.780 32 E HN 0.532 nan 8.360 nan 0.000 0.523 33 W N 0.000 121.300 121.300 -0.000 0.000 0.000 33 W HA 0.000 4.660 4.660 -0.000 0.000 0.000 33 W CA 0.000 57.345 57.345 -0.000 0.000 0.000 33 W CB 0.000 29.460 29.460 -0.000 0.000 0.000 33 W HN 0.000 nan 8.180 nan 0.000 0.000