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 3d3t_1_P DATA FIRST_RESID 3 DATA SEQUENCE GNFLQSRP 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 3.962 3.960 0.003 0.000 0.244 3 G C 0.000 174.590 174.900 -0.517 0.000 0.946 3 G CA 0.000 44.855 45.100 -0.408 0.000 0.502 4 N N 1.113 119.389 118.700 -0.707 0.000 2.696 4 N HA 0.325 5.067 4.740 0.003 0.000 0.246 4 N C -0.896 174.333 175.510 -0.468 0.000 1.057 4 N CA -0.412 52.384 53.050 -0.424 0.000 0.867 4 N CB 0.856 39.210 38.487 -0.222 0.000 1.141 4 N HN 0.141 nan 8.380 nan 0.000 0.517 5 F N 1.483 121.433 119.950 -0.000 0.000 2.560 5 F HA 0.230 4.757 4.527 -0.000 0.000 0.338 5 F C 0.875 176.675 175.800 -0.000 0.000 1.201 5 F CA -0.911 57.089 58.000 -0.000 0.000 1.291 5 F CB -0.002 38.998 39.000 -0.000 0.000 1.627 5 F HN 0.282 nan 8.300 nan 0.000 0.588 6 L N 2.274 123.548 121.223 0.085 0.000 2.506 6 L HA 0.170 4.512 4.340 0.003 0.000 0.281 6 L C -0.158 176.762 176.870 0.083 0.000 1.228 6 L CA 0.721 55.600 54.840 0.065 0.000 0.850 6 L CB 0.458 42.531 42.059 0.025 0.000 1.110 6 L HN 0.488 nan 8.230 nan 0.000 0.496 7 Q N 3.852 123.690 119.800 0.063 0.000 2.296 7 Q HA 0.346 4.688 4.340 0.003 0.000 0.254 7 Q C -1.813 174.207 176.000 0.034 0.000 0.936 7 Q CA -0.198 55.636 55.803 0.053 0.000 0.834 7 Q CB 1.737 30.510 28.738 0.059 0.000 1.340 7 Q HN 0.865 nan 8.270 nan 0.000 0.428 8 S N 1.266 116.982 115.700 0.026 0.000 2.677 8 S HA 0.937 5.409 4.470 0.003 0.000 0.304 8 S C -0.901 173.708 174.600 0.016 0.000 1.108 8 S CA -0.134 58.077 58.200 0.019 0.000 0.944 8 S CB 1.346 64.555 63.200 0.015 0.000 1.127 8 S HN 0.680 nan 8.310 nan 0.000 0.511 9 R N 2.441 122.949 120.500 0.013 0.000 2.310 9 R HA 0.735 5.077 4.340 0.003 0.000 0.316 9 R C -2.694 173.611 176.300 0.009 0.000 1.004 9 R CA -1.210 54.896 56.100 0.011 0.000 0.900 9 R CB -0.592 29.713 30.300 0.009 0.000 1.152 9 R HN 0.674 nan 8.270 nan 0.000 0.513 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P CA 0.000 63.104 63.100 0.007 0.000 0.800 10 P CB 0.000 31.704 31.700 0.007 0.000 0.726