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 1hh6_1_C DATA FIRST_RESID 1 DATA SEQUENCE DATPEDLGAR L 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 A N 0.843 123.663 122.820 -0.000 0.000 2.371 2 A HA 0.590 4.910 4.320 -0.000 0.000 0.257 2 A C 0.707 178.291 177.584 -0.000 0.000 1.089 2 A CA 0.574 52.611 52.037 -0.000 0.000 0.794 2 A CB 0.307 19.307 19.000 -0.000 0.000 1.029 2 A HN 0.413 8.563 8.150 -0.000 0.000 0.488 3 T N -0.915 113.639 114.554 -0.000 0.000 2.884 3 T HA 0.523 4.873 4.350 -0.000 0.000 0.277 3 T C -2.317 172.383 174.700 -0.000 0.000 0.976 3 T CA -1.729 60.371 62.100 -0.000 0.000 0.956 3 T CB 0.738 69.606 68.868 -0.000 0.000 1.113 3 T HN 0.249 8.489 8.240 -0.000 0.000 0.554 4 P HA 0.024 4.444 4.420 -0.000 0.000 0.261 4 P C 0.511 177.811 177.300 -0.000 0.000 1.288 4 P CA 0.446 63.546 63.100 -0.000 0.000 0.751 4 P CB -0.541 31.159 31.700 -0.000 0.000 1.103 5 E N -1.403 118.797 120.200 -0.000 0.000 2.320 5 E HA -0.012 4.338 4.350 -0.000 0.000 0.189 5 E C 0.159 176.759 176.600 -0.000 0.000 1.100 5 E CA 0.051 56.451 56.400 -0.000 0.000 1.009 5 E CB -0.305 29.395 29.700 -0.000 0.000 1.145 5 E HN 0.180 8.540 8.360 -0.000 0.000 0.454 6 D N 0.075 120.475 120.400 -0.000 0.000 2.479 6 D HA 0.151 4.791 4.640 -0.000 0.000 0.216 6 D C 0.844 177.144 176.300 -0.000 0.000 1.110 6 D CA 0.422 54.422 54.000 -0.000 0.000 0.841 6 D CB 0.774 41.574 40.800 -0.000 0.000 1.040 6 D HN 0.300 8.670 8.370 -0.000 0.000 0.505 7 L N -4.458 116.765 121.223 -0.000 0.000 1.802 7 L HA 0.479 4.819 4.340 -0.000 0.000 0.127 7 L C 1.541 178.411 176.870 -0.000 0.000 1.708 7 L CA 0.124 54.964 54.840 -0.000 0.000 1.017 7 L CB -0.339 41.720 42.059 -0.000 0.000 1.742 7 L HN -0.074 8.156 8.230 -0.000 0.000 0.413 8 G N 0.353 109.153 108.800 -0.000 0.000 2.579 8 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.222 8 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.222 8 G C 0.928 175.828 174.900 -0.000 0.000 1.201 8 G CA 0.499 45.599 45.100 -0.000 0.000 0.710 8 G HN 1.553 9.843 8.290 -0.000 0.000 0.516 9 A N 2.695 125.515 122.820 -0.000 0.000 2.510 9 A HA 0.469 4.789 4.320 -0.000 0.000 0.232 9 A C 1.595 179.179 177.584 -0.000 0.000 1.715 9 A CA 1.929 53.966 52.037 -0.000 0.000 1.612 9 A CB -1.415 17.585 19.000 -0.000 0.000 0.795 9 A HN 1.956 10.106 8.150 -0.000 0.000 0.637 10 R N -1.963 118.537 120.500 -0.000 0.000 3.517 10 R HA -0.289 4.051 4.340 -0.000 0.000 0.577 10 R C 0.352 176.652 176.300 -0.000 0.000 0.241 10 R CA 1.174 57.274 56.100 -0.000 0.000 1.784 10 R CB -2.070 28.230 30.300 -0.000 0.000 0.850 10 R HN 0.647 8.917 8.270 -0.000 0.000 0.625 11 L N 0.000 121.223 121.223 -0.000 0.000 0.000 11 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 11 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 11 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 11 L HN 0.000 8.230 8.230 -0.000 0.000 0.000