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 1cmx_1_D DATA FIRST_RESID 706 DATA SEQUENCE KTLTGXXXXX XXXXXXXXXX XXXXXXXXXX XXXXQQRLXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXLVLRLRG 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 706 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 706 K C 0.000 176.600 176.600 -0.000 0.000 0.000 706 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 706 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 707 T N 0.198 114.752 114.554 -0.000 0.000 2.770 707 T HA 0.248 4.598 4.350 -0.000 0.000 0.281 707 T C 1.111 175.811 174.700 -0.000 0.000 0.981 707 T CA -0.415 61.685 62.100 -0.000 0.000 0.955 707 T CB 0.632 69.500 68.868 -0.000 0.000 1.060 707 T HN 0.403 8.643 8.240 -0.000 0.000 0.531 708 L N 1.009 122.232 121.223 -0.000 0.000 2.109 708 L HA 0.091 4.431 4.340 -0.000 0.000 0.207 708 L C 2.465 179.335 176.870 -0.000 0.000 1.086 708 L CA 2.420 57.260 54.840 -0.000 0.000 0.760 708 L CB -1.213 40.846 42.059 -0.000 0.000 0.910 708 L HN 1.015 9.245 8.230 -0.000 0.000 0.437 709 T N -2.018 112.536 114.554 -0.000 0.000 3.361 709 T HA 0.492 4.842 4.350 -0.000 0.000 0.251 709 T C 0.891 175.591 174.700 -0.000 0.000 1.131 709 T CA 0.215 62.315 62.100 -0.000 0.000 1.001 709 T CB -1.286 67.582 68.868 -0.000 0.000 1.003 709 T HN 0.802 9.042 8.240 -0.000 0.000 0.558 741 Q N 0.693 120.493 119.800 -0.000 0.000 2.433 741 Q HA 0.774 5.114 4.340 -0.000 0.000 0.279 741 Q C -0.848 175.152 176.000 -0.000 0.000 1.105 741 Q CA -1.062 54.741 55.803 -0.000 0.000 0.815 741 Q CB 2.667 31.404 28.738 -0.000 0.000 1.403 741 Q HN 0.008 8.278 8.270 -0.000 0.000 0.435 742 R N 1.284 121.784 120.500 -0.000 0.000 2.658 742 R HA 0.348 4.688 4.340 -0.000 0.000 0.287 742 R C -2.016 174.284 176.300 -0.000 0.000 1.209 742 R CA -0.003 56.097 56.100 -0.000 0.000 1.046 742 R CB 0.418 30.718 30.300 -0.000 0.000 1.247 742 R HN 0.661 8.931 8.270 -0.000 0.000 0.405 770 V N 5.154 125.068 119.914 -0.000 0.000 2.577 770 V HA 0.578 4.698 4.120 -0.000 0.000 0.303 770 V C -0.374 175.720 176.094 -0.000 0.000 1.042 770 V CA -0.605 61.695 62.300 -0.000 0.000 0.872 770 V CB 1.677 33.500 31.823 -0.000 0.000 0.998 770 V HN 0.642 8.832 8.190 -0.000 0.000 0.423 771 L N 4.906 126.129 121.223 -0.000 0.000 2.334 771 L HA 0.608 4.948 4.340 -0.000 0.000 0.277 771 L C 0.590 177.460 176.870 -0.000 0.000 1.075 771 L CA -0.269 54.571 54.840 -0.000 0.000 0.804 771 L CB 0.735 42.794 42.059 -0.000 0.000 1.174 771 L HN 0.438 8.668 8.230 -0.000 0.000 0.438 772 R N 4.336 124.836 120.500 -0.000 0.000 2.423 772 R HA 0.501 4.841 4.340 -0.000 0.000 0.293 772 R C -1.046 175.254 176.300 -0.000 0.000 1.196 772 R CA -0.274 55.826 56.100 -0.000 0.000 1.262 772 R CB 0.178 30.478 30.300 -0.000 0.000 1.116 772 R HN 0.540 8.810 8.270 -0.000 0.000 0.566 773 L N 1.437 122.660 121.223 -0.000 0.000 2.331 773 L HA 0.634 4.974 4.340 -0.000 0.000 0.268 773 L C 0.483 177.353 176.870 -0.000 0.000 1.015 773 L CA -1.135 53.705 54.840 -0.000 0.000 0.807 773 L CB 1.279 43.338 42.059 -0.000 0.000 1.293 773 L HN 0.155 8.385 8.230 -0.000 0.000 0.451 774 R N -0.175 120.325 120.500 -0.000 0.000 2.534 774 R HA 0.700 5.040 4.340 -0.000 0.000 0.301 774 R C -0.451 175.849 176.300 -0.000 0.000 0.961 774 R CA -0.577 55.523 56.100 -0.000 0.000 0.871 774 R CB 1.997 32.297 30.300 -0.000 0.000 1.170 774 R HN 0.832 9.102 8.270 -0.000 0.000 0.446 775 G N 0.000 108.800 108.800 -0.000 0.000 5.446 775 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 775 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 775 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 775 G HN 0.000 8.290 8.290 -0.000 0.000 0.925