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 1c6w_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDcLPHLKLc KENKDccSKK cKRRGTNIEK RcR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 D N -0.483 119.919 120.400 0.004 0.000 2.795 2 D HA 0.201 4.845 4.640 0.006 0.000 0.335 2 D C -0.146 176.157 176.300 0.005 0.000 1.262 2 D CA -1.266 52.737 54.000 0.005 0.000 0.885 2 D CB -0.159 40.644 40.800 0.005 0.000 1.047 2 D HN -0.114 8.258 8.370 0.003 0.000 0.500 3 c N 1.791 120.394 118.600 0.006 0.000 3.057 3 c HA 0.052 4.624 4.570 0.004 0.000 0.563 3 c C 0.269 174.365 174.090 0.009 0.000 1.129 3 c CA -1.202 55.130 56.329 0.005 0.000 1.284 3 c CB -2.638 39.874 42.510 0.004 0.000 1.532 3 c HN 0.184 8.417 8.230 0.005 0.000 0.631 4 L N 3.771 125.001 121.223 0.012 0.000 2.483 4 L HA -0.069 4.284 4.340 0.022 0.000 0.277 4 L C -0.500 176.385 176.870 0.024 0.000 1.248 4 L CA 0.394 55.246 54.840 0.020 0.000 0.825 4 L CB -0.808 41.265 42.059 0.024 0.000 1.096 4 L HN -0.344 7.808 8.230 0.009 0.083 0.512 5 P HA 0.034 4.473 4.420 0.032 0.000 0.197 5 P C -1.071 176.268 177.300 0.065 0.000 1.188 5 P CA 0.531 63.662 63.100 0.050 0.000 0.873 5 P CB 0.410 32.145 31.700 0.059 0.000 0.712 6 H N 0.154 119.224 119.070 -0.000 0.000 2.671 6 H HA 0.054 4.610 4.556 -0.000 0.000 0.372 6 H C 1.088 176.416 175.328 -0.000 0.000 1.227 6 H CA -0.525 55.523 56.048 -0.000 0.000 1.426 6 H CB 1.131 30.893 29.762 -0.000 0.000 1.480 6 H HN -0.107 8.281 8.280 0.180 0.000 0.611 7 L N -1.274 119.494 121.223 -0.758 0.000 2.436 7 L HA 0.101 4.463 4.340 -0.193 -0.139 0.244 7 L C -0.713 176.079 176.870 -0.130 0.000 1.396 7 L CA -0.284 54.304 54.840 -0.420 0.000 1.217 7 L CB -1.732 40.069 42.059 -0.429 0.000 1.420 7 L HN 0.290 7.731 8.230 -1.315 0.000 0.434 8 K N 2.582 123.047 120.400 0.108 0.000 2.219 8 K HA -0.090 4.394 4.320 0.272 0.000 0.258 8 K C -0.712 175.933 176.600 0.077 0.000 1.008 8 K CA -0.691 55.699 56.287 0.172 0.000 0.928 8 K CB 1.519 34.097 32.500 0.131 0.000 0.983 8 K HN -0.167 8.074 8.250 0.072 0.052 0.484 9 L N -2.218 119.046 121.223 0.069 0.000 2.416 9 L HA 0.257 4.811 4.340 0.034 -0.193 0.272 9 L C -0.125 176.760 176.870 0.026 0.000 1.161 9 L CA 0.139 55.002 54.840 0.039 0.000 0.845 9 L CB -0.342 41.737 42.059 0.034 0.000 1.119 9 L HN 0.055 8.331 8.230 0.078 0.000 0.464 10 c N 0.446 119.056 118.600 0.017 0.000 3.318 10 c HA 0.403 4.980 4.570 0.013 0.000 0.329 10 c C -1.543 172.552 174.090 0.008 0.000 1.449 10 c CA -1.792 54.544 56.329 0.011 0.000 1.397 10 c CB 3.321 45.836 42.510 0.008 0.000 1.810 10 c HN 0.591 8.814 8.230 0.015 0.015 0.449 11 K N -0.822 119.581 120.400 0.006 0.000 2.380 11 K HA 0.061 4.384 4.320 0.004 0.000 0.200 11 K C -0.262 176.339 176.600 0.003 0.000 1.201 11 K CA 1.634 57.923 56.287 0.004 0.000 0.916 11 K CB 1.099 33.602 32.500 0.004 0.000 1.187 11 K HN 0.335 8.589 8.250 0.006 0.000 0.498 12 E N -2.272 117.929 120.200 0.002 0.000 2.263 12 E HA 0.070 4.420 4.350 0.001 0.000 0.264 12 E C 0.393 176.993 176.600 0.000 0.000 0.923 12 E CA -2.252 54.149 56.400 0.001 0.000 0.802 12 E CB 2.253 31.953 29.700 0.001 0.000 1.228 12 E HN -0.386 7.976 8.360 0.003 0.000 0.417 13 N N 3.759 122.458 118.700 -0.001 0.000 2.084 13 N HA -0.382 4.356 4.740 -0.003 0.000 0.190 13 N C 1.426 176.935 175.510 -0.002 0.000 1.030 13 N CA 2.739 55.788 53.050 -0.002 0.000 0.849 13 N CB -0.006 38.479 38.487 -0.003 0.000 1.012 13 N HN 0.447 8.826 8.380 -0.001 0.000 0.423 14 K N -1.461 118.939 120.400 -0.001 0.000 2.207 14 K HA -0.423 3.897 4.320 -0.001 0.000 0.208 14 K C 0.593 177.194 176.600 0.001 0.000 1.046 14 K CA 2.953 59.240 56.287 -0.000 0.000 0.929 14 K CB -0.602 31.898 32.500 0.000 0.000 0.720 14 K HN 0.037 8.286 8.250 -0.001 0.000 0.463 15 D N -2.394 118.007 120.400 0.002 0.000 2.218 15 D HA -0.260 4.382 4.640 0.004 0.000 0.194 15 D C 0.180 176.482 176.300 0.004 0.000 1.007 15 D CA 2.452 56.454 54.000 0.003 0.000 0.879 15 D CB 0.255 41.058 40.800 0.005 0.000 0.918 15 D HN -0.640 7.686 8.370 0.001 0.044 0.449 16 c N -4.310 114.290 118.600 0.001 0.000 2.529 16 c HA 0.334 5.136 4.570 0.003 -0.230 0.329 16 c C 2.048 176.138 174.090 -0.001 0.000 1.194 16 c CA -1.177 55.153 56.329 0.000 0.000 1.779 16 c CB 1.119 43.627 42.510 -0.003 0.000 2.322 16 c HN -0.286 7.921 8.230 -0.000 0.022 0.500 17 c N 3.440 122.040 118.600 -0.000 0.000 2.425 17 c HA -0.178 4.392 4.570 -0.000 0.000 0.277 17 c C 0.976 175.064 174.090 -0.003 0.000 1.280 17 c CA 2.877 59.205 56.329 -0.001 0.000 1.744 17 c CB -0.620 41.890 42.510 -0.000 0.000 1.989 17 c HN 0.521 8.626 8.230 0.001 0.125 0.491 18 S N -2.643 113.054 115.700 -0.005 0.000 2.555 18 S HA -0.107 4.359 4.470 -0.006 0.000 0.230 18 S C -0.272 174.323 174.600 -0.008 0.000 0.978 18 S CA 0.977 59.173 58.200 -0.007 0.000 0.934 18 S CB -0.110 63.083 63.200 -0.011 0.000 0.766 18 S HN 0.010 8.306 8.310 -0.005 0.011 0.533 19 K N -2.179 118.217 120.400 -0.006 0.000 3.196 19 K HA -0.382 4.229 4.320 -0.005 -0.295 0.261 19 K C -0.765 175.831 176.600 -0.007 0.000 0.872 19 K CA 1.123 57.406 56.287 -0.005 0.000 0.645 19 K CB -1.825 30.673 32.500 -0.004 0.000 1.433 19 K HN -0.389 7.691 8.250 -0.005 0.167 0.471 20 K N -1.788 118.605 120.400 -0.010 0.000 3.029 20 K HA 0.188 4.503 4.320 -0.010 0.000 0.169 20 K C -2.102 174.489 176.600 -0.016 0.000 1.090 20 K CA -1.007 55.272 56.287 -0.012 0.000 0.883 20 K CB 1.052 33.544 32.500 -0.013 0.000 1.080 20 K HN -0.503 7.716 8.250 -0.012 0.024 0.613 21 c N 4.073 122.666 118.600 -0.013 0.000 2.319 21 c HA 0.873 5.602 4.570 -0.021 -0.171 0.335 21 c C -1.347 172.737 174.090 -0.011 0.000 1.274 21 c CA -1.817 54.504 56.329 -0.014 0.000 1.806 21 c CB 1.083 43.587 42.510 -0.009 0.000 2.329 21 c HN -0.004 8.221 8.230 -0.009 0.000 0.524 22 K N 5.170 125.563 120.400 -0.013 0.000 2.371 22 K HA 0.434 4.750 4.320 -0.007 0.000 0.251 22 K C -1.342 175.254 176.600 -0.007 0.000 0.934 22 K CA -2.222 54.059 56.287 -0.009 0.000 0.798 22 K CB 3.466 35.959 32.500 -0.011 0.000 1.204 22 K HN 0.531 8.770 8.250 -0.018 0.000 0.427 23 R N 2.662 123.160 120.500 -0.003 0.000 3.057 23 R HA 0.326 4.666 4.340 0.000 0.000 0.291 23 R C 0.292 176.592 176.300 -0.000 0.000 1.394 23 R CA -1.243 54.857 56.100 -0.001 0.000 1.630 23 R CB -0.822 29.479 30.300 0.001 0.000 1.268 23 R HN 0.371 8.639 8.270 -0.003 0.000 0.621 24 R N 2.919 123.419 120.500 -0.001 0.000 4.306 24 R HA 0.171 4.511 4.340 -0.001 0.000 0.266 24 R C -0.572 175.729 176.300 0.001 0.000 1.624 24 R CA -0.839 55.260 56.100 -0.001 0.000 1.487 24 R CB -2.456 27.843 30.300 -0.003 0.000 1.441 24 R HN 0.450 8.718 8.270 -0.003 0.000 0.750 25 G N 0.480 109.281 108.800 0.002 0.000 3.086 25 G HA2 0.262 4.224 3.960 0.004 0.000 0.282 25 G HA3 0.262 4.225 3.960 0.005 0.000 0.282 25 G C -0.704 174.198 174.900 0.004 0.000 1.343 25 G CA -0.494 44.608 45.100 0.004 0.000 0.895 25 G HN -0.614 7.575 8.290 0.002 0.102 0.557 26 T N -2.875 111.682 114.554 0.004 0.000 2.866 26 T HA -0.104 4.247 4.350 0.003 0.000 0.250 26 T C 0.995 175.697 174.700 0.004 0.000 1.033 26 T CA 0.684 62.786 62.100 0.004 0.000 1.145 26 T CB 0.365 69.236 68.868 0.004 0.000 0.866 26 T HN 0.186 8.429 8.240 0.005 0.000 0.434 27 N N 0.598 119.301 118.700 0.005 0.000 2.399 27 N HA -0.016 4.726 4.740 0.004 0.000 0.250 27 N C 0.644 176.157 175.510 0.005 0.000 1.272 27 N CA -0.283 52.770 53.050 0.005 0.000 0.928 27 N CB 0.958 39.449 38.487 0.007 0.000 1.158 27 N HN -0.265 8.118 8.380 0.006 0.000 0.463 28 I N -0.258 120.315 120.570 0.005 0.000 2.830 28 I HA -0.211 3.961 4.170 0.004 0.000 0.263 28 I C -0.027 176.093 176.117 0.006 0.000 1.230 28 I CA 1.151 62.454 61.300 0.005 0.000 1.480 28 I CB 0.005 38.007 38.000 0.004 0.000 1.095 28 I HN 0.180 8.393 8.210 0.005 0.000 0.455 29 E N 1.129 121.334 120.200 0.008 0.000 3.089 29 E HA -0.325 4.033 4.350 0.013 0.000 0.226 29 E C -1.347 175.259 176.600 0.011 0.000 1.083 29 E CA 0.687 57.094 56.400 0.012 0.000 0.938 29 E CB -1.721 27.988 29.700 0.015 0.000 0.942 29 E HN -0.261 8.055 8.360 0.008 0.049 0.549 30 K N 5.868 126.274 120.400 0.009 0.000 2.201 30 K HA -0.070 4.316 4.320 0.002 -0.064 0.278 30 K C -0.297 176.306 176.600 0.004 0.000 1.027 30 K CA -0.262 56.028 56.287 0.004 0.000 0.909 30 K CB 1.522 34.023 32.500 0.002 0.000 1.062 30 K HN 0.092 8.348 8.250 0.010 0.000 0.465 31 R N 4.289 124.786 120.500 -0.005 0.000 2.500 31 R HA 0.355 4.917 4.340 0.001 -0.222 0.277 31 R C -0.654 175.627 176.300 -0.032 0.000 1.026 31 R CA -3.145 52.945 56.100 -0.018 0.000 1.058 31 R CB 1.188 31.466 30.300 -0.038 0.000 1.078 31 R HN 0.565 8.740 8.270 -0.008 0.090 0.509 32 c N 2.326 120.900 118.600 -0.044 0.000 2.289 32 c HA -0.015 4.539 4.570 -0.027 0.000 0.340 32 c C -0.502 173.552 174.090 -0.061 0.000 1.152 32 c CA 0.781 57.085 56.329 -0.042 0.000 1.650 32 c CB -2.260 40.236 42.510 -0.023 0.000 2.203 32 c HN 0.296 8.447 8.230 -0.046 0.051 0.511 33 R N 0.000 120.473 120.500 -0.046 0.000 2.786 33 R HA 0.000 4.307 4.340 -0.055 0.000 0.208 33 R CA 0.000 56.073 56.100 -0.044 0.000 0.921 33 R CB 0.000 30.275 30.300 -0.041 0.000 0.687 33 R HN 0.000 8.146 8.270 -0.035 0.104 0.535