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 1gbr_1_B DATA FIRST_RESID 1 DATA SEQUENCE SPLLPKLPPK TYKRE 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 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 P HA 0.096 4.517 4.420 0.003 0.000 0.204 2 P C -0.816 176.484 177.300 -0.000 0.000 1.215 2 P CA 0.557 63.658 63.100 0.001 0.000 0.908 2 P CB 1.027 32.728 31.700 0.002 0.000 0.738 3 L N -2.732 118.490 121.223 -0.001 0.000 2.787 3 L HA 0.117 4.455 4.340 -0.003 0.000 0.260 3 L C -2.275 174.594 176.870 -0.003 0.000 0.921 3 L CA -0.208 54.631 54.840 -0.002 0.000 0.984 3 L CB 2.002 44.061 42.059 -0.001 0.000 1.519 3 L HN -0.709 7.520 8.230 -0.001 0.000 0.452 4 L N -0.024 121.197 121.223 -0.003 0.000 3.660 4 L HA -0.247 4.090 4.340 -0.004 0.000 0.440 4 L C -1.810 175.058 176.870 -0.004 0.000 1.262 4 L CA 0.211 55.049 54.840 -0.004 0.000 0.837 4 L CB -1.389 40.668 42.059 -0.003 0.000 1.689 4 L HN 0.287 8.514 8.230 -0.004 0.000 0.890 5 P HA 0.232 4.650 4.420 -0.004 0.000 0.333 5 P C -0.428 176.868 177.300 -0.006 0.000 1.315 5 P CA -0.720 62.377 63.100 -0.005 0.000 0.746 5 P CB 0.866 32.562 31.700 -0.006 0.000 1.575 6 K N -1.511 118.885 120.400 -0.007 0.000 2.522 6 K HA 0.002 4.319 4.320 -0.006 0.000 0.194 6 K C -1.159 175.435 176.600 -0.010 0.000 1.026 6 K CA -0.176 56.107 56.287 -0.007 0.000 1.119 6 K CB -0.194 32.303 32.500 -0.007 0.000 0.856 6 K HN -0.022 8.224 8.250 -0.007 0.000 0.513 7 L N -0.507 120.709 121.223 -0.011 0.000 3.571 7 L HA -0.169 4.162 4.340 -0.015 0.000 0.630 7 L C -1.967 174.892 176.870 -0.019 0.000 1.265 7 L CA -0.281 54.551 54.840 -0.014 0.000 0.998 7 L CB -1.322 40.730 42.059 -0.012 0.000 1.574 7 L HN -0.430 7.689 8.230 -0.011 0.105 0.867 8 P HA 0.451 4.855 4.420 -0.027 0.000 0.282 8 P C -2.159 175.116 177.300 -0.042 0.000 1.259 8 P CA -1.993 61.089 63.100 -0.031 0.000 0.826 8 P CB 0.235 31.916 31.700 -0.032 0.000 1.064 9 P HA 0.067 4.456 4.420 -0.051 0.000 0.280 9 P C -0.493 176.749 177.300 -0.096 0.000 1.300 9 P CA -0.611 62.451 63.100 -0.062 0.000 0.785 9 P CB 0.472 32.137 31.700 -0.057 0.000 0.874 10 K N 5.006 125.351 120.400 -0.092 0.000 2.344 10 K HA -0.134 4.104 4.320 -0.137 0.000 0.260 10 K C 0.147 176.630 176.600 -0.194 0.000 0.988 10 K CA 1.155 57.366 56.287 -0.126 0.000 0.909 10 K CB 0.605 33.055 32.500 -0.083 0.000 0.968 10 K HN 0.317 8.527 8.250 -0.068 0.000 0.505 11 T N 0.052 114.425 114.554 -0.301 0.000 3.661 11 T HA 0.061 4.263 4.350 -0.246 0.000 0.243 11 T C -1.313 173.184 174.700 -0.339 0.000 0.931 11 T CA 1.025 62.866 62.100 -0.431 0.000 1.115 11 T CB 0.531 68.893 68.868 -0.844 0.000 1.115 11 T HN 0.392 8.464 8.240 -0.280 0.000 0.378 12 Y N -1.077 119.223 120.300 -0.000 0.000 2.805 12 Y HA 0.586 5.136 4.550 -0.000 0.000 0.323 12 Y C -1.466 174.434 175.900 -0.000 0.000 1.279 12 Y CA -2.553 55.547 58.100 -0.000 0.000 1.103 12 Y CB 1.134 39.594 38.460 -0.000 0.000 1.324 12 Y HN -0.728 6.942 8.280 -1.017 0.000 0.498 13 K N -0.702 119.861 120.400 0.270 0.000 2.531 13 K HA 0.306 4.706 4.320 0.133 0.000 0.265 13 K C 0.820 177.503 176.600 0.139 0.000 1.045 13 K CA -1.186 55.194 56.287 0.155 0.000 1.040 13 K CB 0.960 33.510 32.500 0.084 0.000 1.436 13 K HN 0.374 8.777 8.250 0.255 0.000 0.571 14 R N 0.289 120.835 120.500 0.076 0.000 2.087 14 R HA -0.018 4.348 4.340 0.043 0.000 0.216 14 R C -0.559 175.750 176.300 0.015 0.000 1.114 14 R CA 1.026 57.151 56.100 0.042 0.000 1.002 14 R CB 0.045 30.366 30.300 0.034 0.000 0.903 14 R HN 0.526 8.834 8.270 0.063 0.000 0.445 15 E N 0.000 120.211 120.200 0.018 0.000 2.725 15 E HA 0.000 4.356 4.350 0.010 0.000 0.291 15 E CA 0.000 56.404 56.400 0.006 0.000 0.976 15 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 15 E HN 0.000 8.376 8.360 0.026 0.000 0.440