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 1t34_1_H DATA FIRST_RESID 7 DATA SEQUENCE cFGGRIDRIG AQSGLGcNSF R 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 7 c HA 0.000 nan 4.570 nan 0.000 0.325 7 c C 0.000 174.019 174.090 -0.118 0.000 1.270 7 c CA 0.000 56.209 56.329 -0.200 0.000 1.963 7 c CB 0.000 42.349 42.510 -0.269 0.000 2.134 8 F N 2.383 122.328 119.950 -0.008 0.000 2.732 8 F HA 0.334 4.861 4.527 -0.000 0.000 0.303 8 F C 2.200 177.996 175.800 -0.007 0.000 1.110 8 F CA 0.454 58.448 58.000 -0.009 0.000 1.355 8 F CB 0.279 39.270 39.000 -0.016 0.000 1.081 8 F HN 0.481 nan 8.300 nan 0.000 0.565 9 G N 0.838 109.731 108.800 0.155 0.000 3.135 9 G HA2 0.155 4.115 3.960 0.000 0.000 0.208 9 G HA3 0.155 4.115 3.960 0.000 0.000 0.208 9 G C 1.393 176.343 174.900 0.084 0.000 1.212 9 G CA 0.405 45.563 45.100 0.097 0.000 0.928 9 G HN 0.493 nan 8.290 nan 0.000 0.500 10 G N 1.315 110.187 108.800 0.119 0.000 2.668 10 G HA2 -0.421 3.539 3.960 0.000 0.000 0.838 10 G HA3 -0.421 3.539 3.960 0.000 0.000 0.838 10 G C 1.130 176.063 174.900 0.055 0.000 1.199 10 G CA 0.862 46.017 45.100 0.091 0.000 0.869 10 G HN 0.720 nan 8.290 nan 0.000 0.699 11 R N -0.857 119.667 120.500 0.040 0.000 3.940 11 R HA -0.280 4.060 4.340 0.000 0.000 0.294 11 R C 1.897 178.213 176.300 0.026 0.000 1.280 11 R CA 1.466 57.583 56.100 0.027 0.000 0.936 11 R CB -1.681 28.634 30.300 0.024 0.000 1.272 11 R HN 0.870 nan 8.270 nan 0.000 0.560 12 I N -2.930 117.659 120.570 0.030 0.000 3.810 12 I HA 0.082 4.252 4.170 0.000 0.000 0.322 12 I C 1.279 177.409 176.117 0.022 0.000 1.288 12 I CA 0.285 61.600 61.300 0.024 0.000 1.143 12 I CB 0.061 38.076 38.000 0.025 0.000 1.012 12 I HN -0.104 nan 8.210 nan 0.000 0.423 13 D N 3.135 123.549 120.400 0.023 0.000 2.254 13 D HA -0.213 4.427 4.640 0.000 0.000 0.201 13 D C 0.594 176.903 176.300 0.015 0.000 0.998 13 D CA 0.599 54.611 54.000 0.020 0.000 0.885 13 D CB -0.058 40.753 40.800 0.018 0.000 0.915 13 D HN 0.510 nan 8.370 nan 0.000 0.460 14 R N 1.389 121.897 120.500 0.013 0.000 3.491 14 R HA -0.154 4.186 4.340 0.000 0.000 0.269 14 R C 1.192 177.498 176.300 0.009 0.000 0.661 14 R CA -0.070 56.036 56.100 0.010 0.000 1.041 14 R CB -0.550 29.756 30.300 0.009 0.000 0.934 14 R HN 0.224 nan 8.270 nan 0.000 0.360 15 I N 3.130 123.705 120.570 0.008 0.000 2.759 15 I HA -0.258 3.912 4.170 0.000 0.000 0.126 15 I C 1.352 177.473 176.117 0.007 0.000 0.886 15 I CA 1.236 62.541 61.300 0.007 0.000 2.785 15 I CB -1.147 36.856 38.000 0.005 0.000 0.583 15 I HN 0.903 nan 8.210 nan 0.000 0.352 16 G N 4.886 113.691 108.800 0.010 0.000 2.503 16 G HA2 -0.280 3.680 3.960 0.000 0.000 0.221 16 G HA3 -0.280 3.680 3.960 0.000 0.000 0.221 16 G C 1.681 176.585 174.900 0.007 0.000 1.131 16 G CA 1.385 46.491 45.100 0.010 0.000 0.756 16 G HN 1.037 nan 8.290 nan 0.000 0.572 17 A N 0.214 123.038 122.820 0.007 0.000 1.971 17 A HA -0.304 4.016 4.320 0.000 0.000 0.231 17 A C 1.756 179.342 177.584 0.002 0.000 1.546 17 A CA 2.099 54.139 52.037 0.005 0.000 0.716 17 A CB -0.687 18.315 19.000 0.004 0.000 0.839 17 A HN 0.416 nan 8.150 nan 0.000 0.513 18 Q N 1.190 120.991 119.800 0.002 0.000 2.605 18 Q HA 0.033 4.373 4.340 0.000 0.000 0.184 18 Q C 1.307 177.304 176.000 -0.004 0.000 1.188 18 Q CA 0.703 56.506 55.803 -0.001 0.000 0.906 18 Q CB -0.879 27.858 28.738 -0.000 0.000 1.695 18 Q HN 0.882 nan 8.270 nan 0.000 0.479 19 S N -0.274 115.423 115.700 -0.005 0.000 2.110 19 S HA 0.368 4.838 4.470 0.000 0.000 0.152 19 S C 1.231 175.821 174.600 -0.017 0.000 1.404 19 S CA 0.473 58.666 58.200 -0.010 0.000 2.390 19 S CB 0.043 63.238 63.200 -0.008 0.000 0.276 19 S HN 0.646 nan 8.310 nan 0.000 0.349 20 G N 0.081 108.869 108.800 -0.018 0.000 2.780 20 G HA2 -0.087 3.873 3.960 0.000 0.000 0.237 20 G HA3 -0.087 3.873 3.960 0.000 0.000 0.237 20 G C 0.480 175.362 174.900 -0.030 0.000 1.965 20 G CA 0.129 45.216 45.100 -0.022 0.000 1.577 20 G HN 1.309 nan 8.290 nan 0.000 0.543 21 L N -0.863 120.335 121.223 -0.042 0.000 1.227 21 L HA 0.268 4.608 4.340 0.000 0.000 0.063 21 L C 1.560 178.384 176.870 -0.075 0.000 1.482 21 L CA 0.186 54.992 54.840 -0.057 0.000 1.145 21 L CB -0.774 41.259 42.059 -0.043 0.000 2.336 21 L HN 1.622 nan 8.230 nan 0.000 0.447 22 G N 1.074 109.840 108.800 -0.056 0.000 2.924 22 G HA2 -0.114 3.846 3.960 0.000 0.000 0.327 22 G HA3 -0.114 3.846 3.960 0.000 0.000 0.327 22 G C 0.200 175.049 174.900 -0.084 0.000 0.238 22 G CA 0.784 45.852 45.100 -0.055 0.000 1.219 22 G HN 0.478 nan 8.290 nan 0.000 0.261 23 c N 2.777 121.317 118.600 -0.099 0.000 2.994 23 c HA 0.344 4.914 4.570 0.000 0.000 0.250 23 c C 0.604 174.623 174.090 -0.118 0.000 1.814 23 c CA -1.016 55.215 56.329 -0.162 0.000 1.730 23 c CB -1.350 41.017 42.510 -0.239 0.000 3.258 23 c HN 0.765 nan 8.230 nan 0.000 0.472 24 N N 0.098 118.765 118.700 -0.054 0.000 2.260 24 N HA 0.715 5.455 4.740 0.000 0.000 0.293 24 N C -0.381 175.152 175.510 0.040 0.000 1.058 24 N CA -0.007 53.035 53.050 -0.013 0.000 0.824 24 N CB 1.937 40.430 38.487 0.010 0.000 1.551 24 N HN 0.327 nan 8.380 nan 0.000 0.475 25 S N 0.112 115.860 115.700 0.080 0.000 3.930 25 S HA 0.460 4.930 4.470 0.000 0.000 0.291 25 S C -0.725 174.076 174.600 0.335 0.000 1.078 25 S CA -0.447 57.860 58.200 0.177 0.000 1.259 25 S CB 0.762 64.026 63.200 0.107 0.000 1.724 25 S HN 0.395 nan 8.310 nan 0.000 0.513 26 F N 0.373 120.330 119.950 0.012 0.000 2.592 26 F HA 0.485 5.012 4.527 0.000 0.000 0.357 26 F C 0.601 176.413 175.800 0.021 0.000 0.808 26 F CA 0.561 58.571 58.000 0.016 0.000 1.020 26 F CB 0.330 39.337 39.000 0.011 0.000 0.951 26 F HN 0.486 nan 8.300 nan 0.000 0.642 27 R N 0.000 120.612 120.500 0.186 0.000 2.786 27 R HA 0.000 4.340 4.340 0.000 0.000 0.208 27 R CA 0.000 56.166 56.100 0.110 0.000 0.921 27 R CB 0.000 30.343 30.300 0.071 0.000 0.687 27 R HN 0.000 nan 8.270 nan 0.000 0.535