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 1qh2_1_A DATA FIRST_RESID 1 DATA SEQUENCE KACTLNCDPR IAYGVCPR 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 0.001 0.000 0.988 1 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1 K CB 0.000 32.501 32.500 0.001 0.000 1.064 2 A N 0.421 123.242 122.820 0.001 0.000 6.359 2 A HA -0.315 4.006 4.320 0.001 0.000 0.256 2 A C -1.239 176.345 177.584 0.000 0.000 2.122 2 A CA 0.491 52.529 52.037 0.001 0.000 0.707 2 A CB -0.437 18.565 19.000 0.003 0.000 1.048 2 A HN 0.165 8.315 8.150 0.001 0.000 0.373 3 C N -1.650 117.651 119.300 0.001 0.000 3.082 3 C HA 0.209 4.668 4.460 -0.000 0.000 0.324 3 C C 1.447 176.438 174.990 0.001 0.000 1.210 3 C CA -0.400 58.618 59.018 0.000 0.000 1.366 3 C CB 1.601 29.340 27.740 -0.001 0.000 1.756 3 C HN -0.122 8.109 8.230 0.002 0.000 0.485 4 T N 0.494 115.049 114.554 0.001 0.000 2.788 4 T HA -0.145 4.206 4.350 0.001 0.000 0.268 4 T C -0.201 174.500 174.700 0.001 0.000 1.044 4 T CA 2.611 64.711 62.100 0.001 0.000 1.139 4 T CB 0.197 69.065 68.868 0.001 0.000 0.867 4 T HN 0.142 8.382 8.240 0.000 0.000 0.454 5 L N -2.301 118.923 121.223 0.001 0.000 3.080 5 L HA 0.195 4.536 4.340 0.002 0.000 0.223 5 L C -1.308 175.562 176.870 0.001 0.000 1.949 5 L CA -0.756 54.085 54.840 0.001 0.000 2.355 5 L CB 1.504 43.564 42.059 0.001 0.000 2.276 5 L HN -0.854 7.357 8.230 0.000 0.019 0.601 6 N N -0.319 118.381 118.700 -0.000 0.000 2.467 6 N HA -0.150 4.589 4.740 -0.002 0.000 0.294 6 N C -1.513 173.997 175.510 -0.001 0.000 1.361 6 N CA 0.645 53.694 53.050 -0.002 0.000 0.665 6 N CB -0.370 38.115 38.487 -0.003 0.000 0.939 6 N HN -0.127 8.253 8.380 -0.000 0.000 0.520 7 C N -0.200 119.100 119.300 -0.000 0.000 2.971 7 C HA 0.104 4.564 4.460 0.001 0.000 0.239 7 C C -1.572 173.420 174.990 0.003 0.000 1.647 7 C CA -2.082 56.937 59.018 0.002 0.000 1.088 7 C CB -0.703 27.040 27.740 0.005 0.000 1.982 7 C HN 0.081 8.311 8.230 -0.000 0.000 0.643 8 D N -0.228 120.172 120.400 -0.000 0.000 10.532 8 D HA -0.097 4.542 4.640 -0.002 0.000 0.323 8 D C -1.324 174.978 176.300 0.003 0.000 3.008 8 D CA -0.105 53.896 54.000 0.001 0.000 2.668 8 D CB -0.232 40.571 40.800 0.004 0.000 1.147 8 D HN -0.190 8.178 8.370 -0.003 0.000 0.894 9 P HA 0.049 4.471 4.420 0.003 0.000 0.221 9 P C -0.075 177.228 177.300 0.005 0.000 1.155 9 P CA 0.874 63.976 63.100 0.003 0.000 0.812 9 P CB 0.530 32.231 31.700 0.001 0.000 0.801 10 R N -5.515 114.989 120.500 0.005 0.000 2.540 10 R HA 0.078 4.424 4.340 0.009 0.000 0.273 10 R C -0.533 175.774 176.300 0.012 0.000 0.937 10 R CA -0.192 55.913 56.100 0.008 0.000 1.127 10 R CB 1.049 31.353 30.300 0.007 0.000 1.745 10 R HN -0.379 7.870 8.270 0.004 0.023 0.485 11 I N -0.501 120.075 120.570 0.010 0.000 3.427 11 I HA -0.203 3.976 4.170 0.015 0.000 0.272 11 I C -0.447 175.686 176.117 0.027 0.000 1.285 11 I CA 1.752 63.060 61.300 0.013 0.000 1.300 11 I CB 1.142 39.143 38.000 0.001 0.000 1.378 11 I HN -0.198 8.016 8.210 0.006 0.000 0.634 12 A N 1.651 124.497 122.820 0.044 0.000 1.876 12 A HA 0.002 4.355 4.320 0.056 0.000 0.193 12 A C -0.620 177.041 177.584 0.128 0.000 1.883 12 A CA 0.535 52.616 52.037 0.073 0.000 1.052 12 A CB 0.491 19.537 19.000 0.076 0.000 1.049 12 A HN -0.087 8.087 8.150 0.040 0.000 0.615 13 Y N 0.108 120.408 120.300 -0.000 0.000 2.352 13 Y HA 0.302 4.852 4.550 -0.000 0.000 0.326 13 Y C -0.797 175.103 175.900 -0.000 0.000 1.166 13 Y CA -1.224 56.877 58.100 -0.000 0.000 1.182 13 Y CB 0.873 39.333 38.460 -0.000 0.000 1.216 13 Y HN -0.485 7.914 8.280 0.198 0.000 0.474 14 G N 4.516 113.119 108.800 -0.327 0.000 2.667 14 G HA2 0.210 3.900 3.960 -0.450 0.000 0.298 14 G HA3 0.210 4.058 3.960 -0.187 0.000 0.298 14 G C -2.086 172.521 174.900 -0.488 0.000 1.377 14 G CA -0.069 44.788 45.100 -0.404 0.000 0.964 14 G HN -0.037 8.283 8.290 0.049 0.000 0.493 15 V N 1.257 120.936 119.914 -0.392 0.000 2.383 15 V HA 0.297 4.332 4.120 -0.142 0.000 0.264 15 V C -0.531 175.494 176.094 -0.114 0.000 1.001 15 V CA -1.073 61.090 62.300 -0.228 0.000 0.828 15 V CB 0.257 31.922 31.823 -0.265 0.000 1.069 15 V HN 0.118 8.105 8.190 -0.339 0.000 0.451 16 C N 4.001 123.258 119.300 -0.071 0.000 2.413 16 C HA -0.032 4.397 4.460 -0.052 0.000 0.276 16 C C -0.411 174.560 174.990 -0.031 0.000 1.236 16 C CA 1.918 60.910 59.018 -0.045 0.000 1.735 16 C CB -1.689 26.035 27.740 -0.027 0.000 2.031 16 C HN 0.602 8.795 8.230 -0.062 0.000 0.474 17 P HA 0.071 4.485 4.420 -0.010 0.000 0.260 17 P C -1.314 175.978 177.300 -0.013 0.000 1.651 17 P CA 0.199 63.293 63.100 -0.010 0.000 1.139 17 P CB -0.965 30.735 31.700 0.001 0.000 1.756 18 R N 0.000 120.489 120.500 -0.018 0.000 0.000 18 R HA 0.000 4.329 4.340 -0.019 0.000 0.000 18 R CA 0.000 56.089 56.100 -0.018 0.000 0.000 18 R CB 0.000 30.296 30.300 -0.007 0.000 0.000 18 R HN 0.000 8.258 8.270 -0.019 0.000 0.000