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 1hrl_7_A DATA FIRST_RESID 0 DATA SEQUENCE ENFAGGcATG YLRTADGRcK PTF 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 0 E HA 0.000 4.313 4.350 -0.061 0.000 0.291 0 E C 0.000 176.509 176.600 -0.152 0.000 1.382 0 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 0 E CB 0.000 29.644 29.700 -0.093 0.000 0.812 1 N N 2.072 120.674 118.700 -0.163 0.000 4.978 1 N HA -0.371 4.275 4.740 -0.157 0.000 0.303 1 N C -1.775 173.646 175.510 -0.149 0.000 0.902 1 N CA 1.612 54.456 53.050 -0.345 0.000 1.111 1 N CB 0.002 37.895 38.487 -0.989 0.000 0.776 1 N HN 0.300 8.627 8.380 -0.089 0.000 0.578 2 F N -0.671 119.086 119.950 -0.323 0.000 2.640 2 F HA 0.037 4.532 4.527 -0.053 0.000 0.324 2 F C -0.921 174.882 175.800 0.006 0.000 1.077 2 F CA -0.383 57.598 58.000 -0.032 0.000 0.965 2 F CB 3.090 42.173 39.000 0.138 0.000 1.351 2 F HN -0.101 7.872 8.300 -0.545 0.000 0.487 3 A N 2.695 124.477 122.820 -1.730 0.000 2.546 3 A HA -0.202 3.438 4.320 -1.133 0.000 0.295 3 A C 0.043 177.371 177.584 -0.427 0.000 1.455 3 A CA 0.559 51.997 52.037 -0.999 0.000 0.730 3 A CB -2.195 16.601 19.000 -0.339 0.000 1.111 3 A HN 0.676 7.052 8.150 -2.957 0.000 0.411 4 G N -4.897 103.668 108.800 -0.391 0.000 2.205 4 G HA2 -0.412 3.430 3.960 -0.198 0.000 0.261 4 G HA3 -0.412 3.439 3.960 -0.182 0.000 0.261 4 G C 0.234 174.996 174.900 -0.230 0.000 0.980 4 G CA -0.250 44.711 45.100 -0.232 0.000 0.632 4 G HN 0.242 8.247 8.290 -0.476 0.000 0.533 5 G N -0.621 107.988 108.800 -0.318 0.000 2.578 5 G HA2 -0.320 3.475 3.960 -0.440 0.000 0.232 5 G HA3 -0.320 3.450 3.960 -0.272 0.027 0.232 5 G C -0.355 174.224 174.900 -0.536 0.000 1.176 5 G CA 0.017 44.884 45.100 -0.388 0.000 0.968 5 G HN -0.896 7.012 8.290 -0.369 0.160 0.583 6 c N 5.325 123.710 118.600 -0.359 0.000 2.514 6 c HA -0.076 4.323 4.570 -0.285 0.000 0.271 6 c C 0.811 174.861 174.090 -0.067 0.000 1.399 6 c CA -1.143 55.056 56.329 -0.217 0.000 1.765 6 c CB -2.179 40.264 42.510 -0.112 0.000 1.893 6 c HN 0.330 8.402 8.230 -0.264 0.000 0.531 7 A N 0.976 123.742 122.820 -0.089 0.000 2.264 7 A HA -0.198 4.104 4.320 -0.030 0.000 0.291 7 A C -0.882 176.698 177.584 -0.007 0.000 1.253 7 A CA 0.057 52.068 52.037 -0.045 0.000 0.865 7 A CB -0.455 18.508 19.000 -0.063 0.000 1.129 7 A HN -0.311 7.718 8.150 -0.134 0.041 0.513 8 T N -0.030 114.520 114.554 -0.007 0.000 2.709 8 T HA -0.356 4.005 4.350 0.018 0.000 0.269 8 T C 0.832 175.552 174.700 0.033 0.000 1.008 8 T CA 2.685 64.791 62.100 0.010 0.000 1.194 8 T CB -0.376 68.490 68.868 -0.004 0.000 0.986 8 T HN 0.097 8.326 8.240 -0.019 0.000 0.508 9 G N 5.277 114.122 108.800 0.074 0.000 3.345 9 G HA2 -0.158 3.848 3.960 0.076 0.000 0.199 9 G HA3 -0.158 3.902 3.960 0.165 0.000 0.199 9 G C -1.700 173.321 174.900 0.202 0.000 1.057 9 G CA -0.100 45.079 45.100 0.133 0.000 0.865 9 G HN 0.203 8.530 8.290 0.061 0.000 0.449 10 Y N -0.063 120.202 120.300 -0.057 0.000 2.679 10 Y HA 0.480 5.065 4.550 -0.108 -0.099 0.331 10 Y C -1.339 174.519 175.900 -0.069 0.000 1.183 10 Y CA -0.329 57.727 58.100 -0.074 0.000 1.290 10 Y CB 2.965 41.394 38.460 -0.052 0.000 1.489 10 Y HN -0.450 8.000 8.280 0.282 0.000 0.583 11 L N -3.453 117.807 121.223 0.062 0.000 2.311 11 L HA 0.255 4.608 4.340 0.020 0.000 0.245 11 L C -1.421 175.472 176.870 0.038 0.000 1.181 11 L CA -1.079 53.768 54.840 0.013 0.000 1.167 11 L CB 4.273 46.300 42.059 -0.053 0.000 1.646 11 L HN -0.158 8.058 8.230 0.082 0.064 0.491 12 R N -0.538 119.972 120.500 0.016 0.000 2.229 12 R HA 0.243 4.603 4.340 0.033 0.000 0.332 12 R C -1.009 175.302 176.300 0.018 0.000 0.989 12 R CA -1.010 55.103 56.100 0.022 0.000 0.842 12 R CB 0.416 30.725 30.300 0.014 0.000 1.119 12 R HN 0.077 8.348 8.270 0.002 0.000 0.456 13 T N 2.525 117.096 114.554 0.029 0.000 2.797 13 T HA 0.290 4.650 4.350 0.017 0.000 0.279 13 T C 0.021 174.735 174.700 0.023 0.000 0.991 13 T CA -1.697 60.418 62.100 0.025 0.000 0.979 13 T CB 2.337 71.227 68.868 0.036 0.000 0.943 13 T HN -0.173 8.090 8.240 0.039 0.000 0.444 14 A N 4.575 127.406 122.820 0.019 0.000 2.248 14 A HA -0.151 4.178 4.320 0.015 0.000 0.210 14 A C -0.511 177.084 177.584 0.018 0.000 1.174 14 A CA 1.545 53.592 52.037 0.016 0.000 0.750 14 A CB -0.849 18.159 19.000 0.013 0.000 0.780 14 A HN 0.725 8.885 8.150 0.017 0.000 0.478 15 D N -4.420 115.993 120.400 0.022 0.000 2.319 15 D HA -0.050 4.601 4.640 0.020 0.000 0.230 15 D C 0.255 176.569 176.300 0.023 0.000 1.094 15 D CA -0.628 53.386 54.000 0.023 0.000 0.856 15 D CB -1.025 39.792 40.800 0.029 0.000 0.915 15 D HN -0.190 8.081 8.370 0.025 0.114 0.517 16 G N -0.818 107.995 108.800 0.022 0.000 2.256 16 G HA2 -0.468 3.501 3.960 0.016 0.000 0.272 16 G HA3 -0.468 3.501 3.960 0.015 0.000 0.272 16 G C -1.404 173.510 174.900 0.024 0.000 1.076 16 G CA 0.129 45.240 45.100 0.019 0.000 0.882 16 G HN -0.329 7.863 8.290 0.021 0.110 0.497 17 R N -2.605 117.916 120.500 0.035 0.000 3.853 17 R HA 0.403 4.763 4.340 0.034 0.000 0.253 17 R C -2.075 174.271 176.300 0.077 0.000 1.046 17 R CA -0.480 55.651 56.100 0.051 0.000 0.856 17 R CB 3.153 33.495 30.300 0.069 0.000 1.667 17 R HN -0.459 7.875 8.270 0.035 -0.043 0.400 18 c N -2.163 116.527 118.600 0.149 0.000 2.888 18 c HA 0.460 5.241 4.570 0.112 -0.144 0.308 18 c C -1.308 172.921 174.090 0.231 0.000 1.213 18 c CA -1.028 55.424 56.329 0.205 0.000 1.461 18 c CB 2.894 45.559 42.510 0.258 0.000 1.934 18 c HN 0.385 8.725 8.230 0.184 0.000 0.474 19 K N 2.626 123.037 120.400 0.017 0.000 2.211 19 K HA 0.307 4.499 4.320 -0.214 0.000 0.275 19 K C -2.154 174.076 176.600 -0.618 0.000 1.024 19 K CA -2.362 53.786 56.287 -0.231 0.000 0.887 19 K CB 1.752 34.155 32.500 -0.161 0.000 1.084 19 K HN 0.181 8.316 8.250 0.022 0.128 0.463 20 P HA 0.176 3.827 4.420 -1.525 -0.147 0.282 20 P C -0.168 176.403 177.300 -1.215 0.000 1.262 20 P CA -0.623 61.618 63.100 -1.432 0.000 0.773 20 P CB 0.480 31.334 31.700 -1.411 0.000 0.879 21 T N 6.657 120.785 114.554 -0.709 0.000 3.607 21 T HA 0.009 4.043 4.350 -0.527 0.000 0.225 21 T C 0.053 174.602 174.700 -0.251 0.000 0.904 21 T CA -2.426 59.398 62.100 -0.460 0.000 0.962 21 T CB -0.925 67.837 68.868 -0.177 0.000 1.221 21 T HN -0.256 7.680 8.240 -0.506 0.000 0.641 22 F N 0.000 119.904 119.950 -0.076 0.000 2.286 22 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 22 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 22 F CB 0.000 38.968 39.000 -0.054 0.000 1.145 22 F HN 0.000 7.071 8.300 -1.903 0.087 0.574