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 3e88_1_D DATA FIRST_RESID 3 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.901 174.900 0.002 0.000 0.946 3 G CA 0.000 45.101 45.100 0.002 0.000 0.502 4 R N 2.045 122.547 120.500 0.003 0.000 2.774 4 R HA 0.621 4.961 4.340 -0.000 0.000 0.269 4 R C -2.051 174.252 176.300 0.004 0.000 1.068 4 R CA -0.789 55.313 56.100 0.003 0.000 1.180 4 R CB -0.261 30.041 30.300 0.005 0.000 1.077 4 R HN 0.281 nan 8.270 nan 0.000 0.513 5 P HA 0.193 nan 4.420 nan 0.000 0.276 5 P C -0.819 176.484 177.300 0.006 0.000 1.252 5 P CA -0.766 62.336 63.100 0.004 0.000 0.802 5 P CB 0.551 32.252 31.700 0.002 0.000 1.035 6 R N 0.390 120.894 120.500 0.007 0.000 2.502 6 R HA 0.182 4.522 4.340 -0.000 0.000 0.292 6 R C 0.650 176.958 176.300 0.013 0.000 0.998 6 R CA 0.308 56.414 56.100 0.010 0.000 1.056 6 R CB -0.324 29.982 30.300 0.010 0.000 0.939 6 R HN 0.607 nan 8.270 nan 0.000 0.411 7 T N -0.619 113.946 114.554 0.018 0.000 2.874 7 T HA 0.349 4.699 4.350 -0.000 0.000 0.281 7 T C 0.227 174.948 174.700 0.035 0.000 0.994 7 T CA -0.799 61.316 62.100 0.026 0.000 1.015 7 T CB 1.577 70.465 68.868 0.034 0.000 1.028 7 T HN 0.597 nan 8.240 nan 0.000 0.523 8 T N -0.275 114.309 114.554 0.049 0.000 2.841 8 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 8 T C -0.003 174.771 174.700 0.123 0.000 0.991 8 T CA -0.980 61.159 62.100 0.065 0.000 0.966 8 T CB 1.186 70.085 68.868 0.050 0.000 0.962 8 T HN 0.812 nan 8.240 nan 0.000 0.438 9 S N 2.478 118.248 115.700 0.117 0.000 2.614 9 S HA 0.810 5.280 4.470 -0.000 0.000 0.265 9 S C -0.344 174.394 174.600 0.230 0.000 1.303 9 S CA -0.876 57.416 58.200 0.153 0.000 1.000 9 S CB 0.106 63.334 63.200 0.047 0.000 0.935 9 S HN 0.991 nan 8.310 nan 0.000 0.551 10 F N -2.360 117.590 119.950 -0.000 0.000 2.741 10 F HA 0.875 5.402 4.527 -0.000 0.000 0.313 10 F C -1.093 174.707 175.800 -0.000 0.000 1.153 10 F CA -1.325 56.675 58.000 -0.000 0.000 0.931 10 F CB 0.891 39.891 39.000 -0.000 0.000 1.335 10 F HN 0.845 nan 8.300 nan 0.000 0.460 11 A N 1.186 123.959 122.820 -0.079 0.000 2.549 11 A HA 0.683 5.003 4.320 -0.000 0.000 0.297 11 A C -0.623 176.991 177.584 0.050 0.000 1.061 11 A CA -0.673 51.256 52.037 -0.180 0.000 0.690 11 A CB 1.179 20.109 19.000 -0.118 0.000 1.287 11 A HN 0.918 nan 8.150 nan 0.000 0.402 12 E N 0.000 120.214 120.200 0.023 0.000 2.725 12 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 12 E CA 0.000 56.452 56.400 0.086 0.000 0.976 12 E CB 0.000 29.722 29.700 0.037 0.000 0.812 12 E HN 0.000 nan 8.360 nan 0.000 0.440