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 3o7l_1_I DATA FIRST_RESID 9 DATA SEQUENCE VQYLTRSAIR RASTI 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 175.829 176.094 -0.442 0.000 1.182 9 V CA 0.000 62.099 62.300 -0.335 0.000 1.235 9 V CB 0.000 31.572 31.823 -0.418 0.000 1.184 10 Q N 4.132 123.696 119.800 -0.392 0.000 2.454 10 Q HA 0.733 5.073 4.340 0.000 0.000 0.255 10 Q C -1.060 174.804 176.000 -0.227 0.000 1.034 10 Q CA -0.738 54.900 55.803 -0.275 0.000 0.736 10 Q CB 1.267 29.931 28.738 -0.124 0.000 1.210 10 Q HN 1.347 nan 8.270 nan 0.000 0.500 11 Y N 1.341 121.641 120.300 -0.000 0.000 2.316 11 Y HA 0.325 4.875 4.550 -0.000 0.000 0.331 11 Y C 1.267 177.167 175.900 -0.000 0.000 1.083 11 Y CA -1.307 56.793 58.100 -0.000 0.000 1.206 11 Y CB 1.360 39.820 38.460 -0.000 0.000 1.195 11 Y HN 0.669 nan 8.280 nan 0.000 0.497 12 L N 2.121 123.439 121.223 0.159 0.000 2.627 12 L HA 0.056 4.396 4.340 0.000 0.000 0.232 12 L C 1.081 177.993 176.870 0.070 0.000 1.150 12 L CA 0.036 54.927 54.840 0.085 0.000 0.917 12 L CB -0.532 41.562 42.059 0.058 0.000 1.104 12 L HN 0.637 nan 8.230 nan 0.000 0.445 13 T N -0.116 114.490 114.554 0.085 0.000 2.930 13 T HA 0.051 4.401 4.350 0.000 0.000 0.306 13 T C 1.341 176.065 174.700 0.040 0.000 1.045 13 T CA -0.136 61.991 62.100 0.045 0.000 1.134 13 T CB 0.734 69.616 68.868 0.024 0.000 0.961 13 T HN 0.299 nan 8.240 nan 0.000 0.545 14 R N 2.300 122.815 120.500 0.024 0.000 2.357 14 R HA -0.008 4.332 4.340 0.000 0.000 0.202 14 R C 2.197 178.509 176.300 0.020 0.000 1.047 14 R CA 0.914 57.026 56.100 0.020 0.000 1.034 14 R CB -0.147 30.160 30.300 0.013 0.000 0.875 14 R HN 0.739 nan 8.270 nan 0.000 0.473 15 S N -1.268 114.446 115.700 0.023 0.000 2.548 15 S HA 0.182 4.652 4.470 0.000 0.000 0.215 15 S C 1.513 176.136 174.600 0.038 0.000 0.976 15 S CA 0.230 58.443 58.200 0.022 0.000 0.908 15 S CB 0.758 63.966 63.200 0.013 0.000 0.781 15 S HN 0.291 nan 8.310 nan 0.000 0.519 16 A N 1.659 124.511 122.820 0.052 0.000 1.964 16 A HA 0.545 4.865 4.320 0.000 0.000 0.198 16 A C 0.832 178.441 177.584 0.043 0.000 1.599 16 A CA 0.085 52.161 52.037 0.064 0.000 0.968 16 A CB -0.350 18.719 19.000 0.116 0.000 1.029 16 A HN 0.720 nan 8.150 nan 0.000 0.508 17 I N -1.230 119.364 120.570 0.039 0.000 2.713 17 I HA 0.455 4.625 4.170 0.000 0.000 0.300 17 I C -0.274 175.854 176.117 0.019 0.000 1.009 17 I CA -0.886 60.430 61.300 0.026 0.000 1.305 17 I CB 0.715 38.730 38.000 0.025 0.000 1.430 17 I HN 0.096 nan 8.210 nan 0.000 0.546 18 R N 3.686 124.194 120.500 0.013 0.000 2.538 18 R HA 0.171 4.511 4.340 0.000 0.000 0.282 18 R C -0.631 175.675 176.300 0.010 0.000 1.009 18 R CA -0.136 55.970 56.100 0.010 0.000 1.063 18 R CB 0.101 30.405 30.300 0.007 0.000 0.945 18 R HN 0.592 nan 8.270 nan 0.000 0.414 19 R N 1.675 122.181 120.500 0.009 0.000 2.221 19 R HA 0.258 4.598 4.340 0.000 0.000 0.327 19 R C -0.154 176.150 176.300 0.006 0.000 1.033 19 R CA -0.258 55.847 56.100 0.008 0.000 0.887 19 R CB 1.559 31.863 30.300 0.008 0.000 1.057 19 R HN 0.635 nan 8.270 nan 0.000 0.455 20 A N 2.295 125.118 122.820 0.006 0.000 2.371 20 A HA 0.280 4.600 4.320 0.000 0.000 0.257 20 A C 0.050 177.637 177.584 0.004 0.000 1.089 20 A CA -0.631 51.408 52.037 0.005 0.000 0.794 20 A CB 0.468 19.471 19.000 0.005 0.000 1.029 20 A HN 0.805 nan 8.150 nan 0.000 0.488 21 S N 0.783 116.485 115.700 0.003 0.000 2.549 21 S HA 0.425 4.895 4.470 0.000 0.000 0.286 21 S C 0.695 175.297 174.600 0.003 0.000 1.314 21 S CA 0.181 58.383 58.200 0.003 0.000 1.062 21 S CB -0.134 63.068 63.200 0.003 0.000 0.865 21 S HN 1.484 nan 8.310 nan 0.000 0.498 22 T N 1.852 116.407 114.554 0.003 0.000 2.695 22 T HA 0.423 4.773 4.350 0.000 0.000 0.264 22 T C 0.708 175.410 174.700 0.002 0.000 0.993 22 T CA 0.361 62.463 62.100 0.002 0.000 1.248 22 T CB -1.401 67.469 68.868 0.002 0.000 0.946 22 T HN 1.172 nan 8.240 nan 0.000 0.526 23 I N 0.000 120.571 120.570 0.002 0.000 0.000 23 I HA 0.000 4.170 4.170 0.000 0.000 0.000 23 I CA 0.000 61.301 61.300 0.002 0.000 0.000 23 I CB 0.000 38.001 38.000 0.002 0.000 0.000 23 I HN 0.000 nan 8.210 nan 0.000 0.000