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 2ktb_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARTKQTARKS TGGXAPRKQL 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 0.990 121.490 120.500 -0.000 0.000 2.502 2 R HA 0.204 4.544 4.340 -0.000 0.000 0.300 2 R C -0.275 176.025 176.300 -0.000 0.000 0.984 2 R CA 0.110 56.210 56.100 -0.000 0.000 0.882 2 R CB 0.691 30.991 30.300 -0.000 0.000 1.180 2 R HN -0.111 8.159 8.270 -0.000 0.000 0.444 3 T N -1.553 113.001 114.554 -0.000 0.000 3.054 3 T HA -0.034 4.316 4.350 -0.000 0.000 0.255 3 T C -0.526 174.174 174.700 -0.000 0.000 1.035 3 T CA 0.109 62.209 62.100 -0.000 0.000 0.941 3 T CB 0.361 69.229 68.868 -0.000 0.000 1.026 3 T HN 0.397 8.637 8.240 -0.000 0.000 0.533 4 K N -0.934 119.466 120.400 -0.000 0.000 2.644 4 K HA 0.077 4.397 4.320 -0.000 0.000 0.284 4 K C -1.988 174.612 176.600 -0.000 0.000 1.023 4 K CA -0.871 55.416 56.287 -0.000 0.000 0.809 4 K CB 0.470 32.970 32.500 -0.000 0.000 1.504 4 K HN -0.625 7.562 8.250 -0.000 0.063 0.365 5 Q N -0.115 119.685 119.800 -0.000 0.000 2.286 5 Q HA 0.099 4.439 4.340 -0.000 0.000 0.169 5 Q C 0.103 176.103 176.000 -0.000 0.000 1.082 5 Q CA -0.317 55.486 55.803 -0.000 0.000 1.101 5 Q CB 0.501 29.239 28.738 -0.000 0.000 1.877 5 Q HN 0.216 8.486 8.270 -0.000 0.000 0.561 6 T N -3.503 111.051 114.554 -0.000 0.000 0.541 6 T HA -0.334 4.016 4.350 -0.000 0.000 0.774 6 T C -1.112 173.588 174.700 -0.000 0.000 0.992 6 T CA 0.359 62.459 62.100 -0.000 0.000 4.077 6 T CB -0.090 68.778 68.868 -0.000 0.000 2.303 6 T HN 0.032 8.272 8.240 -0.000 0.000 0.398 7 A N 0.172 122.992 122.820 -0.000 0.000 1.888 7 A HA -0.273 4.047 4.320 -0.000 0.000 0.243 7 A C -1.720 175.864 177.584 -0.000 0.000 1.351 7 A CA 0.762 52.799 52.037 -0.000 0.000 0.702 7 A CB -0.536 18.464 19.000 -0.000 0.000 1.185 7 A HN 0.058 8.208 8.150 -0.000 0.000 0.265 8 R N 0.751 121.251 120.500 -0.000 0.000 2.745 8 R HA 0.076 4.416 4.340 -0.000 0.000 0.290 8 R C -1.668 174.632 176.300 -0.000 0.000 1.260 8 R CA -0.338 55.762 56.100 -0.000 0.000 1.045 8 R CB 1.363 31.663 30.300 -0.000 0.000 1.257 8 R HN -0.077 8.193 8.270 -0.000 0.000 0.400 9 K N 5.985 126.385 120.400 -0.000 0.000 2.414 9 K HA 0.352 4.672 4.320 -0.000 0.000 0.251 9 K C -0.680 175.920 176.600 -0.000 0.000 1.037 9 K CA -0.117 56.170 56.287 -0.000 0.000 0.980 9 K CB 0.040 32.540 32.500 -0.000 0.000 1.280 9 K HN 0.444 8.694 8.250 -0.000 0.000 0.451 10 S N 2.847 118.547 115.700 -0.000 0.000 3.334 10 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 10 S C 0.340 174.940 174.600 -0.000 0.000 0.959 10 S CA 0.299 58.499 58.200 -0.000 0.000 0.815 10 S CB 1.080 64.280 63.200 -0.000 0.000 0.861 10 S HN 0.463 8.773 8.310 -0.000 0.000 0.596 11 T N 0.976 115.530 114.554 -0.000 0.000 13.483 11 T HA -0.441 3.909 4.350 -0.000 0.000 0.419 11 T C 0.798 175.498 174.700 -0.000 0.000 1.441 11 T CA 2.189 64.289 62.100 -0.000 0.000 2.353 11 T CB -0.911 67.957 68.868 -0.000 0.000 2.796 11 T HN -0.078 8.162 8.240 -0.000 0.000 0.552 12 G N 1.112 109.912 108.800 -0.000 0.000 2.968 12 G HA2 0.181 4.141 3.960 -0.000 0.000 0.206 12 G HA3 0.181 4.141 3.960 -0.000 0.000 0.206 12 G C -0.400 174.500 174.900 -0.000 0.000 2.051 12 G CA 0.043 45.143 45.100 -0.000 0.000 0.773 12 G HN -0.112 8.166 8.290 -0.000 0.012 0.741 16 P HA 0.094 4.514 4.420 -0.000 0.000 0.272 16 P C -0.428 176.872 177.300 -0.000 0.000 1.248 16 P CA -0.125 62.975 63.100 -0.000 0.000 0.799 16 P CB 0.623 32.323 31.700 -0.000 0.000 0.997 17 R N -5.338 115.162 120.500 -0.000 0.000 3.902 17 R HA -0.325 4.015 4.340 -0.000 0.000 0.445 17 R C -0.519 175.781 176.300 -0.000 0.000 0.709 17 R CA 1.107 57.207 56.100 -0.000 0.000 1.607 17 R CB -0.494 29.806 30.300 -0.000 0.000 2.233 17 R HN 0.266 8.536 8.270 -0.000 0.000 0.430 18 K N 1.168 121.568 120.400 -0.000 0.000 2.382 18 K HA -0.138 4.182 4.320 -0.000 0.000 0.286 18 K C -0.317 176.283 176.600 -0.000 0.000 1.062 18 K CA 0.393 56.680 56.287 -0.000 0.000 1.000 18 K CB -1.522 30.978 32.500 -0.000 0.000 0.954 18 K HN -0.362 7.744 8.250 -0.000 0.144 0.470 19 Q N 1.728 121.528 119.800 -0.000 0.000 2.353 19 Q HA 0.335 4.675 4.340 -0.000 0.000 0.275 19 Q C -1.088 174.912 176.000 -0.000 0.000 1.029 19 Q CA -0.351 55.452 55.803 -0.000 0.000 0.848 19 Q CB 1.360 30.098 28.738 -0.000 0.000 1.390 19 Q HN 0.068 8.338 8.270 -0.000 0.000 0.401 20 L N 0.000 121.223 121.223 -0.000 0.000 0.000 20 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 20 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 20 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 20 L HN 0.000 8.230 8.230 -0.000 0.000 0.000