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 2nx5_1_M DATA FIRST_RESID 1 DATA SEQUENCE EPLPQGQLTA Y 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.004 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 P HA 0.335 nan 4.420 nan 0.000 0.276 2 P C -0.852 176.451 177.300 0.005 0.000 1.261 2 P CA -0.760 62.343 63.100 0.006 0.000 0.800 2 P CB 0.442 32.147 31.700 0.008 0.000 1.066 3 L N 2.258 123.485 121.223 0.006 0.000 2.361 3 L HA 0.320 4.660 4.340 0.000 0.000 0.278 3 L C -2.175 174.697 176.870 0.003 0.000 1.113 3 L CA -1.400 53.442 54.840 0.003 0.000 0.849 3 L CB -0.074 41.987 42.059 0.003 0.000 1.155 3 L HN 0.264 nan 8.230 nan 0.000 0.452 4 P HA 0.232 nan 4.420 nan 0.000 0.276 4 P C -0.934 176.365 177.300 -0.002 0.000 1.253 4 P CA -0.309 62.791 63.100 0.000 0.000 0.766 4 P CB 1.182 32.882 31.700 -0.001 0.000 0.845 5 Q N 1.530 121.330 119.800 -0.000 0.000 3.068 5 Q HA 0.610 4.950 4.340 0.000 0.000 0.219 5 Q C 0.453 176.451 176.000 -0.003 0.000 1.163 5 Q CA -0.220 55.581 55.803 -0.003 0.000 0.316 5 Q CB -0.024 28.715 28.738 0.002 0.000 5.753 5 Q HN 0.619 nan 8.270 nan 0.000 0.323 6 G N 0.221 109.022 108.800 0.001 0.000 2.466 6 G HA2 -0.166 3.794 3.960 0.000 0.000 0.316 6 G HA3 -0.166 3.794 3.960 0.000 0.000 0.316 6 G C -1.088 173.812 174.900 0.000 0.000 1.270 6 G CA -0.669 44.431 45.100 0.001 0.000 0.982 6 G HN 0.316 nan 8.290 nan 0.000 0.506 7 Q N -0.556 119.244 119.800 0.000 0.000 2.722 7 Q HA 0.561 4.901 4.340 0.000 0.000 0.214 7 Q C 1.613 177.608 176.000 -0.008 0.000 1.109 7 Q CA 0.565 56.368 55.803 0.000 0.000 1.066 7 Q CB 0.292 29.031 28.738 0.001 0.000 1.290 7 Q HN 1.057 nan 8.270 nan 0.000 0.620 8 L N -1.791 119.426 121.223 -0.009 0.000 5.421 8 L HA -0.408 3.932 4.340 0.000 0.000 0.441 8 L C 1.569 178.417 176.870 -0.037 0.000 0.969 8 L CA 1.458 56.287 54.840 -0.019 0.000 1.224 8 L CB -1.577 40.471 42.059 -0.018 0.000 1.556 8 L HN 0.765 nan 8.230 nan 0.000 0.674 9 T N -0.603 113.927 114.554 -0.039 0.000 3.043 9 T HA 0.258 4.609 4.350 0.000 0.000 0.263 9 T C 1.078 175.719 174.700 -0.098 0.000 1.094 9 T CA 0.702 62.758 62.100 -0.073 0.000 1.127 9 T CB -0.077 68.758 68.868 -0.054 0.000 0.905 9 T HN 0.516 nan 8.240 nan 0.000 0.490 10 A N 0.849 123.653 122.820 -0.026 0.000 2.586 10 A HA 0.255 4.575 4.320 0.000 0.000 0.231 10 A C -0.069 177.525 177.584 0.016 0.000 1.055 10 A CA 0.053 52.113 52.037 0.039 0.000 0.756 10 A CB -0.209 18.826 19.000 0.059 0.000 0.988 10 A HN 0.411 nan 8.150 nan 0.000 0.509 11 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 11 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 11 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 11 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 11 Y HN 0.000 nan 8.280 nan 0.000 0.000