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 3mv5_1_C 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 -0.000 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 R N 0.086 120.589 120.500 0.005 0.000 2.628 2 R HA 0.781 5.121 4.340 -0.000 0.000 0.288 2 R C -2.800 173.504 176.300 0.006 0.000 0.980 2 R CA -1.467 54.636 56.100 0.005 0.000 0.891 2 R CB 0.650 30.954 30.300 0.006 0.000 1.188 2 R HN -0.021 nan 8.270 nan 0.000 0.450 3 P HA 0.020 nan 4.420 nan 0.000 0.268 3 P C -0.778 176.528 177.300 0.009 0.000 1.208 3 P CA -0.506 62.598 63.100 0.006 0.000 0.777 3 P CB 0.551 32.254 31.700 0.005 0.000 0.875 4 R N 1.216 121.722 120.500 0.009 0.000 2.585 4 R HA 0.161 4.501 4.340 -0.000 0.000 0.275 4 R C 0.299 176.609 176.300 0.016 0.000 1.018 4 R CA 0.280 56.388 56.100 0.012 0.000 1.072 4 R CB 0.150 30.457 30.300 0.011 0.000 0.953 4 R HN 0.712 nan 8.270 nan 0.000 0.419 5 T N 0.175 114.742 114.554 0.021 0.000 2.897 5 T HA 0.457 4.807 4.350 -0.000 0.000 0.278 5 T C -0.422 174.302 174.700 0.039 0.000 0.981 5 T CA -0.682 61.437 62.100 0.031 0.000 0.973 5 T CB 1.822 70.712 68.868 0.037 0.000 1.092 5 T HN 0.513 nan 8.240 nan 0.000 0.543 6 T N 1.627 116.216 114.554 0.059 0.000 2.879 6 T HA 0.511 4.861 4.350 -0.000 0.000 0.290 6 T C -0.231 174.542 174.700 0.122 0.000 0.993 6 T CA -0.713 61.431 62.100 0.073 0.000 0.975 6 T CB 1.437 70.344 68.868 0.066 0.000 0.981 6 T HN 0.710 nan 8.240 nan 0.000 0.439 7 S N 2.900 118.653 115.700 0.090 0.000 2.572 7 S HA 0.641 5.111 4.470 -0.000 0.000 0.279 7 S C -0.285 174.404 174.600 0.148 0.000 1.341 7 S CA -0.511 57.735 58.200 0.075 0.000 1.043 7 S CB -0.107 63.094 63.200 0.002 0.000 0.887 7 S HN 0.679 nan 8.310 nan 0.000 0.516 8 F N -1.144 118.806 119.950 -0.000 0.000 2.711 8 F HA 0.864 5.391 4.527 -0.000 0.000 0.313 8 F C -1.087 174.713 175.800 -0.000 0.000 1.141 8 F CA -1.416 56.584 58.000 -0.000 0.000 0.941 8 F CB 0.919 39.919 39.000 -0.000 0.000 1.349 8 F HN 0.623 nan 8.300 nan 0.000 0.464 9 A N 1.457 124.196 122.820 -0.136 0.000 2.427 9 A HA 0.655 4.975 4.320 -0.000 0.000 0.298 9 A C -0.835 176.884 177.584 0.225 0.000 1.036 9 A CA -0.775 51.130 52.037 -0.221 0.000 0.701 9 A CB 1.262 20.152 19.000 -0.183 0.000 1.250 9 A HN 0.724 nan 8.150 nan 0.000 0.412 10 E N 0.000 120.393 120.200 0.322 0.000 2.725 10 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 10 E CA 0.000 56.528 56.400 0.213 0.000 0.976 10 E CB 0.000 29.806 29.700 0.177 0.000 0.812 10 E HN 0.000 nan 8.360 nan 0.000 0.440