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 3mvh_1_B DATA FIRST_RESID 1 DATA SEQUENCE GRPRTTSFAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 R N 1.982 122.485 120.500 0.004 0.000 2.615 2 R HA 0.707 5.047 4.340 0.001 0.000 0.270 2 R C -2.055 174.248 176.300 0.005 0.000 1.081 2 R CA -0.957 55.145 56.100 0.005 0.000 1.154 2 R CB -0.252 30.052 30.300 0.006 0.000 1.063 2 R HN 0.286 nan 8.270 nan 0.000 0.519 3 P HA 0.043 nan 4.420 nan 0.000 0.270 3 P C -0.827 176.478 177.300 0.008 0.000 1.223 3 P CA -0.540 62.563 63.100 0.005 0.000 0.785 3 P CB 0.502 32.204 31.700 0.004 0.000 0.923 4 R N 0.974 121.480 120.500 0.009 0.000 2.585 4 R HA 0.153 4.493 4.340 0.001 0.000 0.275 4 R C 0.313 176.622 176.300 0.016 0.000 1.018 4 R CA 0.258 56.366 56.100 0.012 0.000 1.072 4 R CB 0.073 30.380 30.300 0.012 0.000 0.953 4 R HN 0.697 nan 8.270 nan 0.000 0.419 5 T N 0.349 114.916 114.554 0.021 0.000 2.849 5 T HA 0.389 4.739 4.350 0.001 0.000 0.276 5 T C -0.200 174.524 174.700 0.040 0.000 0.971 5 T CA -0.650 61.468 62.100 0.030 0.000 0.949 5 T CB 1.705 70.596 68.868 0.038 0.000 1.093 5 T HN 0.484 nan 8.240 nan 0.000 0.545 6 T N 1.493 116.082 114.554 0.059 0.000 2.879 6 T HA 0.534 4.884 4.350 0.001 0.000 0.290 6 T C -0.231 174.549 174.700 0.132 0.000 0.993 6 T CA -0.667 61.477 62.100 0.074 0.000 0.975 6 T CB 1.536 70.441 68.868 0.061 0.000 0.981 6 T HN 0.706 nan 8.240 nan 0.000 0.439 7 S N 2.651 118.417 115.700 0.109 0.000 2.614 7 S HA 0.813 5.283 4.470 0.001 0.000 0.265 7 S C -0.420 174.288 174.600 0.181 0.000 1.303 7 S CA -0.654 57.613 58.200 0.111 0.000 1.000 7 S CB 0.168 63.378 63.200 0.017 0.000 0.935 7 S HN 0.691 nan 8.310 nan 0.000 0.551 8 F N -1.834 118.116 119.950 -0.000 0.000 2.741 8 F HA 0.840 5.367 4.527 -0.000 0.000 0.313 8 F C -1.231 174.569 175.800 -0.000 0.000 1.153 8 F CA -1.373 56.627 58.000 -0.000 0.000 0.931 8 F CB 0.839 39.839 39.000 -0.000 0.000 1.335 8 F HN 0.680 nan 8.300 nan 0.000 0.460 9 A N 1.245 123.989 122.820 -0.127 0.000 2.488 9 A HA 0.666 4.987 4.320 0.001 0.000 0.298 9 A C -1.287 176.369 177.584 0.121 0.000 1.044 9 A CA -0.729 51.196 52.037 -0.186 0.000 0.693 9 A CB 1.578 20.497 19.000 -0.135 0.000 1.272 9 A HN 0.816 nan 8.150 nan 0.000 0.402 10 E N 0.000 120.292 120.200 0.153 0.000 2.725 10 E HA 0.000 4.350 4.350 0.001 0.000 0.291 10 E CA 0.000 56.489 56.400 0.148 0.000 0.976 10 E CB 0.000 29.805 29.700 0.175 0.000 0.812 10 E HN 0.000 nan 8.360 nan 0.000 0.440