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 6rlx_1_C DATA FIRST_RESID -2 DATA SEQUENCE LYSALANKcC HVGcTKRSLA RFC 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 -2 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.907 176.870 0.062 0.000 1.165 -2 L CA 0.000 54.916 54.840 0.128 0.000 0.813 -2 L CB 0.000 42.099 42.059 0.066 0.000 0.961 -1 Y N 1.510 121.723 120.300 -0.145 0.000 2.224 -1 Y HA -0.251 4.300 4.550 0.000 0.000 0.289 -1 Y C 2.373 178.107 175.900 -0.276 0.000 1.146 -1 Y CA 2.345 60.133 58.100 -0.520 0.000 1.182 -1 Y CB 0.208 38.312 38.460 -0.592 0.000 0.983 -1 Y HN 0.744 nan 8.280 nan 0.000 0.524 0 S N -0.024 115.583 115.700 -0.155 0.000 2.382 0 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 0 S C 2.256 176.753 174.600 -0.172 0.000 1.027 0 S CA 1.009 59.116 58.200 -0.156 0.000 0.991 0 S CB -1.097 62.079 63.200 -0.040 0.000 0.823 0 S HN 0.487 nan 8.310 nan 0.000 0.469 1 A N 1.624 124.371 122.820 -0.122 0.000 1.898 1 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 1 A C 2.238 179.746 177.584 -0.126 0.000 1.181 1 A CA 1.469 53.455 52.037 -0.086 0.000 0.620 1 A CB -0.823 18.156 19.000 -0.034 0.000 0.819 1 A HN 0.517 nan 8.150 nan 0.000 0.442 2 L N -0.283 120.816 121.223 -0.206 0.000 2.072 2 L HA 0.040 4.380 4.340 -0.000 0.000 0.205 2 L C 2.659 179.349 176.870 -0.300 0.000 1.079 2 L CA 2.059 56.766 54.840 -0.222 0.000 0.752 2 L CB -0.892 40.996 42.059 -0.285 0.000 0.906 2 L HN 0.328 nan 8.230 nan 0.000 0.436 3 A N -0.315 122.219 122.820 -0.476 0.000 1.908 3 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 3 A C 2.201 179.688 177.584 -0.162 0.000 1.181 3 A CA 2.005 53.808 52.037 -0.390 0.000 0.627 3 A CB -1.050 17.669 19.000 -0.469 0.000 0.818 3 A HN 0.623 nan 8.150 nan 0.000 0.445 4 N N -0.141 118.506 118.700 -0.088 0.000 2.084 4 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 4 N C 1.770 177.355 175.510 0.125 0.000 1.030 4 N CA 2.043 55.135 53.050 0.070 0.000 0.849 4 N CB -0.285 38.195 38.487 -0.011 0.000 1.012 4 N HN 0.521 nan 8.380 nan 0.000 0.423 5 K N -0.000 120.407 120.400 0.012 0.000 2.009 5 K HA -0.114 4.206 4.320 -0.000 0.000 0.210 5 K C 1.971 178.574 176.600 0.005 0.000 1.049 5 K CA 1.606 57.904 56.287 0.017 0.000 0.929 5 K CB -0.495 31.998 32.500 -0.011 0.000 0.714 5 K HN 0.320 nan 8.250 nan 0.000 0.440 6 c N 0.498 119.073 118.600 -0.041 0.000 2.413 6 c HA -0.166 4.404 4.570 -0.000 0.000 0.276 6 c C 3.110 177.159 174.090 -0.069 0.000 1.248 6 c CA 0.863 57.160 56.329 -0.053 0.000 1.742 6 c CB -1.221 41.243 42.510 -0.076 0.000 2.017 6 c HN 0.742 nan 8.230 nan 0.000 0.481 7 C N -0.035 119.201 119.300 -0.107 0.000 2.475 7 C HA -0.017 4.443 4.460 -0.000 0.000 0.279 7 C C 2.568 177.345 174.990 -0.355 0.000 1.322 7 C CA 1.298 60.168 59.018 -0.248 0.000 1.734 7 C CB -1.458 26.093 27.740 -0.316 0.000 2.005 7 C HN 0.730 nan 8.230 nan 0.000 0.495 8 H N -0.716 118.332 119.070 -0.037 0.000 2.582 8 H HA 0.145 4.701 4.556 -0.000 0.000 0.269 8 H C 1.821 177.135 175.328 -0.023 0.000 0.962 8 H CA 1.565 57.596 56.048 -0.028 0.000 1.230 8 H CB 0.369 30.113 29.762 -0.029 0.000 1.445 8 H HN 0.463 nan 8.280 nan 0.000 0.528 9 V N -4.480 115.470 119.914 0.061 0.000 3.359 9 V HA 0.606 4.726 4.120 -0.000 0.000 0.270 9 V C 0.742 176.842 176.094 0.010 0.000 1.583 9 V CA 0.429 62.750 62.300 0.035 0.000 1.019 9 V CB 0.530 32.375 31.823 0.037 0.000 0.831 9 V HN 0.467 nan 8.190 nan 0.000 0.426 10 G N 0.288 109.087 108.800 -0.002 0.000 2.663 10 G HA2 0.227 4.187 3.960 -0.000 0.000 0.686 10 G HA3 0.227 4.187 3.960 -0.000 0.000 0.686 10 G C -0.539 174.360 174.900 -0.002 0.000 1.246 10 G CA -0.068 45.027 45.100 -0.008 0.000 0.795 10 G HN 2.180 nan 8.290 nan 0.000 0.627 11 c N -0.607 117.991 118.600 -0.002 0.000 3.239 11 c HA 0.986 5.556 4.570 -0.000 0.000 0.317 11 c C 0.590 174.689 174.090 0.015 0.000 1.310 11 c CA 0.137 56.471 56.329 0.007 0.000 1.371 11 c CB 1.324 43.834 42.510 0.001 0.000 1.714 11 c HN 2.158 nan 8.230 nan 0.000 0.473 12 T N -0.510 114.059 114.554 0.025 0.000 2.899 12 T HA 0.368 4.718 4.350 -0.000 0.000 0.284 12 T C 0.806 175.529 174.700 0.039 0.000 1.004 12 T CA -0.450 61.667 62.100 0.028 0.000 1.043 12 T CB 0.905 69.791 68.868 0.029 0.000 1.013 12 T HN 0.849 nan 8.240 nan 0.000 0.518 13 K N 0.229 120.651 120.400 0.036 0.000 2.103 13 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 13 K C 2.535 179.171 176.600 0.059 0.000 1.048 13 K CA 1.330 57.645 56.287 0.045 0.000 0.930 13 K CB -0.191 32.330 32.500 0.035 0.000 0.716 13 K HN 0.680 nan 8.250 nan 0.000 0.444 14 R N 1.428 121.959 120.500 0.050 0.000 2.103 14 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 14 R C 2.283 178.631 176.300 0.079 0.000 1.142 14 R CA 2.284 58.415 56.100 0.051 0.000 0.960 14 R CB -0.367 29.954 30.300 0.035 0.000 0.858 14 R HN 0.227 nan 8.270 nan 0.000 0.439 15 S N 0.700 116.456 115.700 0.094 0.000 2.368 15 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 15 S C 2.141 176.888 174.600 0.245 0.000 1.029 15 S CA 1.182 59.470 58.200 0.147 0.000 0.988 15 S CB -0.475 62.797 63.200 0.119 0.000 0.838 15 S HN 0.411 nan 8.310 nan 0.000 0.462 16 L N 1.203 122.555 121.223 0.215 0.000 2.217 16 L HA 0.094 4.434 4.340 -0.000 0.000 0.211 16 L C 3.107 180.145 176.870 0.280 0.000 1.107 16 L CA 0.874 55.887 54.840 0.290 0.000 0.783 16 L CB -0.714 41.448 42.059 0.172 0.000 0.919 16 L HN 0.483 nan 8.230 nan 0.000 0.442 17 A N 0.130 123.050 122.820 0.166 0.000 2.015 17 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 17 A C 2.296 179.928 177.584 0.080 0.000 1.163 17 A CA 1.051 53.152 52.037 0.107 0.000 0.646 17 A CB -0.388 18.649 19.000 0.062 0.000 0.806 17 A HN 0.329 nan 8.150 nan 0.000 0.448 18 R N -1.782 118.758 120.500 0.068 0.000 2.237 18 R HA -0.025 4.315 4.340 -0.000 0.000 0.219 18 R C 0.460 176.615 176.300 -0.241 0.000 1.080 18 R CA 0.917 56.953 56.100 -0.107 0.000 0.995 18 R CB -0.276 29.898 30.300 -0.210 0.000 0.875 18 R HN 0.583 nan 8.270 nan 0.000 0.462 19 F N -0.563 119.411 119.950 0.040 0.000 2.693 19 F HA 0.101 4.628 4.527 -0.000 0.000 0.303 19 F C 1.083 176.850 175.800 -0.055 0.000 1.097 19 F CA -0.548 57.447 58.000 -0.009 0.000 1.330 19 F CB 0.086 39.081 39.000 -0.007 0.000 1.067 19 F HN -0.076 nan 8.300 nan 0.000 0.565 20 C N 0.000 119.356 119.300 0.093 0.000 2.653 20 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 20 C CA 0.000 59.045 59.018 0.044 0.000 1.963 20 C CB 0.000 27.763 27.740 0.039 0.000 2.134 20 C HN 0.000 nan 8.230 nan 0.000 0.568