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 2hfr_1_A DATA FIRST_RESID 1 DATA SEQUENCE KRFWPLVPVA INTVAAGINL YKAIRRK 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 4.260 4.320 -0.100 0.000 0.191 1 K C 0.000 176.567 176.600 -0.055 0.000 0.988 1 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 1 K CB 0.000 32.603 32.500 0.172 0.000 1.064 2 R N 0.028 120.438 120.500 -0.149 0.000 1.709 2 R HA -0.250 4.075 4.340 -0.026 0.000 0.388 2 R C -1.180 175.225 176.300 0.174 0.000 1.255 2 R CA 0.272 56.373 56.100 0.002 0.000 1.080 2 R CB -0.747 29.579 30.300 0.044 0.000 3.200 2 R HN -0.018 8.085 8.270 -0.279 0.000 0.488 3 F N 1.395 121.307 119.950 -0.063 0.000 2.111 3 F HA -0.285 4.264 4.527 0.035 0.000 0.433 3 F C -1.695 174.222 175.800 0.196 0.000 1.193 3 F CA 0.276 58.301 58.000 0.042 0.000 1.413 3 F CB 0.041 39.070 39.000 0.049 0.000 2.218 3 F HN 0.008 8.342 8.300 0.057 0.000 0.736 4 W N 7.442 128.730 121.300 -0.019 0.000 2.322 4 W HA 0.304 4.995 4.660 0.052 0.000 0.321 4 W C -1.513 175.001 176.519 -0.009 0.000 0.991 4 W CA -3.692 53.656 57.345 0.005 0.000 1.448 4 W CB -0.461 28.985 29.460 -0.023 0.000 1.239 4 W HN 0.191 8.405 8.180 0.057 0.000 0.399 5 P HA -0.081 4.413 4.420 0.123 0.000 0.210 5 P C -1.100 176.225 177.300 0.040 0.000 1.191 5 P CA 1.464 64.636 63.100 0.121 0.000 0.917 5 P CB 0.492 32.264 31.700 0.119 0.000 0.778 6 L N -5.170 116.039 121.223 -0.024 0.000 3.425 6 L HA 0.207 4.510 4.340 -0.062 0.000 0.330 6 L C -0.755 175.999 176.870 -0.193 0.000 1.317 6 L CA -0.309 54.484 54.840 -0.079 0.000 0.940 6 L CB -0.410 41.620 42.059 -0.049 0.000 1.378 6 L HN -0.278 7.936 8.230 -0.027 0.000 0.611 7 V N 0.713 120.408 119.914 -0.365 0.000 2.346 7 V HA -0.031 3.818 4.120 -0.452 0.000 0.244 7 V C 0.391 176.062 176.094 -0.704 0.000 1.037 7 V CA 3.414 65.309 62.300 -0.675 0.000 1.029 7 V CB -1.774 29.228 31.823 -1.368 0.000 0.663 7 V HN -0.209 7.797 8.190 -0.307 0.000 0.454 8 P HA 0.073 4.229 4.420 -0.440 0.000 0.231 8 P C 0.193 177.393 177.300 -0.167 0.000 1.168 8 P CA 2.082 64.959 63.100 -0.372 0.000 0.779 8 P CB -0.305 31.366 31.700 -0.049 0.000 0.844 9 V N -1.538 118.290 119.914 -0.144 0.000 3.647 9 V HA 0.067 4.151 4.120 -0.060 0.000 0.279 9 V C 0.976 177.017 176.094 -0.088 0.000 1.314 9 V CA -0.299 61.952 62.300 -0.082 0.000 1.125 9 V CB -0.866 30.927 31.823 -0.050 0.000 0.907 9 V HN -0.304 7.738 8.190 -0.178 0.041 0.434 10 A N 2.162 124.905 122.820 -0.128 0.000 2.076 10 A HA -0.251 4.019 4.320 -0.084 0.000 0.220 10 A C 1.008 178.546 177.584 -0.076 0.000 1.160 10 A CA 3.046 55.021 52.037 -0.105 0.000 0.653 10 A CB -0.434 18.485 19.000 -0.135 0.000 0.801 10 A HN -0.616 7.257 8.150 -0.183 0.167 0.455 11 I N -4.616 115.910 120.570 -0.074 0.000 3.749 11 I HA -0.177 3.965 4.170 -0.045 0.000 0.314 11 I C 0.139 176.236 176.117 -0.035 0.000 1.267 11 I CA 1.092 62.363 61.300 -0.050 0.000 1.169 11 I CB -1.183 36.789 38.000 -0.047 0.000 1.009 11 I HN -0.316 7.794 8.210 -0.091 0.045 0.444 12 N N 0.491 119.170 118.700 -0.035 0.000 2.407 12 N HA 0.087 4.816 4.740 -0.019 0.000 0.182 12 N C 0.768 176.266 175.510 -0.020 0.000 1.079 12 N CA 1.927 54.962 53.050 -0.024 0.000 0.882 12 N CB 0.769 39.243 38.487 -0.023 0.000 1.106 12 N HN 0.220 8.375 8.380 -0.045 0.198 0.461 13 T N 0.169 114.708 114.554 -0.025 0.000 3.000 13 T HA 0.140 4.481 4.350 -0.015 0.000 0.248 13 T C 1.106 175.795 174.700 -0.019 0.000 1.034 13 T CA 1.867 63.955 62.100 -0.020 0.000 1.060 13 T CB 0.912 69.767 68.868 -0.021 0.000 0.983 13 T HN -0.549 7.672 8.240 -0.033 0.000 0.482 14 V N 1.726 121.625 119.914 -0.025 0.000 2.878 14 V HA -0.210 3.900 4.120 -0.017 0.000 0.250 14 V C 0.590 176.675 176.094 -0.015 0.000 1.075 14 V CA 2.791 65.078 62.300 -0.021 0.000 1.096 14 V CB -0.312 31.492 31.823 -0.031 0.000 0.724 14 V HN -0.233 7.938 8.190 -0.032 0.000 0.467 15 A N 0.196 123.006 122.820 -0.016 0.000 1.968 15 A HA -0.286 4.029 4.320 -0.009 0.000 0.217 15 A C 1.306 178.889 177.584 -0.002 0.000 1.169 15 A CA 2.975 55.007 52.037 -0.010 0.000 0.638 15 A CB -1.120 17.873 19.000 -0.012 0.000 0.812 15 A HN -0.079 8.058 8.150 -0.021 0.000 0.446 16 A N -2.804 120.014 122.820 -0.003 0.000 1.908 16 A HA -0.324 3.998 4.320 0.003 0.000 0.218 16 A C 1.205 178.793 177.584 0.008 0.000 1.181 16 A CA 2.390 54.428 52.037 0.001 0.000 0.627 16 A CB -0.905 18.093 19.000 -0.003 0.000 0.818 16 A HN 0.232 8.361 8.150 -0.008 0.016 0.445 17 G N -2.903 105.901 108.800 0.007 0.000 2.421 17 G HA2 -0.193 3.776 3.960 0.015 0.000 0.216 17 G HA3 -0.193 3.774 3.960 0.012 0.000 0.216 17 G C 1.463 176.382 174.900 0.031 0.000 1.171 17 G CA 1.300 46.409 45.100 0.015 0.000 0.775 17 G HN -0.448 7.835 8.290 0.001 0.008 0.543 18 I N 1.063 121.648 120.570 0.024 0.000 2.315 18 I HA -0.403 3.790 4.170 0.039 0.000 0.248 18 I C 0.840 176.983 176.117 0.043 0.000 1.117 18 I CA 3.026 64.344 61.300 0.030 0.000 1.404 18 I CB -0.015 37.992 38.000 0.012 0.000 1.071 18 I HN -0.899 7.319 8.210 0.013 0.000 0.419 19 N N -1.836 116.884 118.700 0.034 0.000 2.455 19 N HA 0.053 4.821 4.740 0.047 0.000 0.258 19 N C -0.181 175.355 175.510 0.044 0.000 1.158 19 N CA -0.228 52.845 53.050 0.038 0.000 0.893 19 N CB -0.412 38.088 38.487 0.021 0.000 1.173 19 N HN -0.229 8.164 8.380 0.023 0.000 0.503 20 L N -1.164 120.096 121.223 0.061 0.000 2.388 20 L HA 0.035 4.387 4.340 0.020 0.000 0.209 20 L C 0.580 177.481 176.870 0.051 0.000 1.061 20 L CA 1.297 56.160 54.840 0.039 0.000 0.834 20 L CB 0.571 42.641 42.059 0.019 0.000 1.029 20 L HN -0.792 7.389 8.230 0.078 0.096 0.473 21 Y N -0.321 119.976 120.300 -0.005 0.000 2.070 21 Y HA -0.567 3.980 4.550 -0.004 0.000 0.280 21 Y C 1.372 177.270 175.900 -0.004 0.000 1.148 21 Y CA 4.762 62.859 58.100 -0.005 0.000 1.125 21 Y CB -0.155 38.302 38.460 -0.005 0.000 0.975 21 Y HN -0.283 8.131 8.280 0.223 0.000 0.492 22 K N -1.972 118.568 120.400 0.233 0.000 2.147 22 K HA -0.362 4.055 4.320 0.162 0.000 0.205 22 K C 1.355 177.998 176.600 0.073 0.000 1.049 22 K CA 2.445 58.813 56.287 0.135 0.000 0.936 22 K CB -0.682 31.867 32.500 0.082 0.000 0.722 22 K HN 0.180 8.564 8.250 0.223 0.000 0.446 23 A N -3.273 119.579 122.820 0.053 0.000 1.873 23 A HA -0.135 4.198 4.320 0.021 0.000 0.215 23 A C 2.086 179.672 177.584 0.003 0.000 1.186 23 A CA 2.383 54.433 52.037 0.022 0.000 0.616 23 A CB -0.241 18.767 19.000 0.014 0.000 0.823 23 A HN -0.070 8.011 8.150 0.067 0.110 0.442 24 I N -3.575 116.985 120.570 -0.018 0.000 3.684 24 I HA -0.153 3.996 4.170 -0.036 0.000 0.304 24 I C 0.793 176.881 176.117 -0.048 0.000 1.278 24 I CA 0.925 62.195 61.300 -0.050 0.000 1.272 24 I CB -1.389 36.552 38.000 -0.098 0.000 1.029 24 I HN 0.090 8.184 8.210 -0.016 0.106 0.458 25 R N -0.332 120.164 120.500 -0.006 0.000 2.509 25 R HA 0.152 4.491 4.340 -0.002 0.000 0.297 25 R C -0.895 175.425 176.300 0.033 0.000 0.951 25 R CA -0.439 55.675 56.100 0.023 0.000 1.103 25 R CB 1.474 31.836 30.300 0.103 0.000 1.283 25 R HN -0.658 7.406 8.270 0.016 0.215 0.534 26 R N -0.894 119.620 120.500 0.023 0.000 2.606 26 R HA 0.055 4.405 4.340 0.017 0.000 0.202 26 R C -1.512 174.795 176.300 0.012 0.000 1.371 26 R CA -0.012 56.100 56.100 0.020 0.000 1.355 26 R CB 0.944 31.261 30.300 0.028 0.000 1.477 26 R HN -0.726 7.494 8.270 0.016 0.060 0.775 27 K N 0.000 120.403 120.400 0.005 0.000 2.780 27 K HA 0.000 4.322 4.320 0.003 0.000 0.191 27 K CA 0.000 56.288 56.287 0.001 0.000 0.838 27 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 27 K HN 0.000 8.251 8.250 0.002 0.000 0.543