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 1fct_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAMAMRSTFA ARVGAKPAVR GARPASRMSC MA 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 M HA 0.000 4.482 4.480 0.004 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 A N 1.550 124.372 122.820 0.004 0.000 2.076 2 A HA -0.146 4.177 4.320 0.005 0.000 0.220 2 A C 1.819 179.409 177.584 0.010 0.000 1.160 2 A CA 2.557 54.596 52.037 0.003 0.000 0.653 2 A CB -0.070 18.927 19.000 -0.005 0.000 0.801 2 A HN 0.412 8.562 8.150 0.001 0.000 0.455 3 M N -0.832 118.775 119.600 0.011 0.000 2.143 3 M HA -0.450 4.041 4.480 0.019 0.000 0.258 3 M C 1.645 177.960 176.300 0.025 0.000 1.071 3 M CA 2.868 58.179 55.300 0.017 0.000 1.088 3 M CB -0.304 32.304 32.600 0.014 0.000 1.360 3 M HN 0.001 8.236 8.290 0.008 0.061 0.404 4 A N -1.552 121.281 122.820 0.022 0.000 1.908 4 A HA -0.334 4.001 4.320 0.025 0.000 0.218 4 A C 1.792 179.400 177.584 0.040 0.000 1.181 4 A CA 3.233 55.286 52.037 0.026 0.000 0.627 4 A CB -0.789 18.223 19.000 0.020 0.000 0.818 4 A HN 0.327 8.353 8.150 0.017 0.135 0.445 5 M N -1.439 118.186 119.600 0.042 0.000 2.193 5 M HA -0.246 4.278 4.480 0.072 0.000 0.265 5 M C 1.820 178.179 176.300 0.098 0.000 1.071 5 M CA 3.005 58.342 55.300 0.062 0.000 1.140 5 M CB -0.531 32.091 32.600 0.038 0.000 1.369 5 M HN -0.361 7.817 8.290 0.030 0.130 0.423 6 R N 0.423 120.964 120.500 0.068 0.000 2.112 6 R HA -0.431 3.963 4.340 0.091 0.000 0.242 6 R C 2.241 178.618 176.300 0.129 0.000 1.137 6 R CA 3.565 59.718 56.100 0.087 0.000 0.944 6 R CB -0.589 29.738 30.300 0.045 0.000 0.857 6 R HN 0.411 8.706 8.270 0.040 0.000 0.435 7 S N -1.464 114.286 115.700 0.083 0.000 2.355 7 S HA -0.236 4.272 4.470 0.063 0.000 0.222 7 S C 1.952 176.591 174.600 0.065 0.000 1.031 7 S CA 4.222 62.461 58.200 0.065 0.000 0.993 7 S CB -0.383 62.840 63.200 0.039 0.000 0.859 7 S HN 0.384 8.621 8.310 0.062 0.110 0.453 8 T N 4.302 118.899 114.554 0.071 0.000 2.684 8 T HA -0.338 4.026 4.350 0.024 0.000 0.267 8 T C 1.414 176.146 174.700 0.053 0.000 1.036 8 T CA 4.245 66.378 62.100 0.055 0.000 1.148 8 T CB -0.081 68.823 68.868 0.060 0.000 0.863 8 T HN -0.259 7.916 8.240 0.071 0.108 0.436 9 F N 2.239 122.189 119.950 -0.000 0.000 2.075 9 F HA -0.422 4.105 4.527 -0.000 0.000 0.297 9 F C 0.612 176.412 175.800 -0.000 0.000 1.113 9 F CA 3.907 61.907 58.000 -0.000 0.000 1.218 9 F CB -0.183 38.817 39.000 -0.000 0.000 0.984 9 F HN 0.254 8.712 8.300 0.263 0.000 0.472 10 A N -2.579 120.309 122.820 0.113 0.000 2.076 10 A HA -0.329 4.017 4.320 0.043 0.000 0.220 10 A C 1.034 178.586 177.584 -0.054 0.000 1.160 10 A CA 2.532 54.595 52.037 0.043 0.000 0.653 10 A CB -1.086 17.971 19.000 0.096 0.000 0.801 10 A HN 0.318 8.507 8.150 0.247 0.109 0.455 11 A N -1.600 121.182 122.820 -0.064 0.000 1.843 11 A HA -0.029 4.256 4.320 -0.058 0.000 0.213 11 A C 2.293 179.794 177.584 -0.138 0.000 1.202 11 A CA 2.236 54.228 52.037 -0.076 0.000 0.607 11 A CB 0.015 18.989 19.000 -0.044 0.000 0.847 11 A HN -0.173 7.823 8.150 -0.033 0.134 0.445 12 R N -1.863 118.519 120.500 -0.197 0.000 2.285 12 R HA -0.179 4.073 4.340 -0.147 0.000 0.213 12 R C 2.292 178.408 176.300 -0.306 0.000 1.068 12 R CA 0.914 56.880 56.100 -0.223 0.000 1.004 12 R CB -0.814 29.363 30.300 -0.206 0.000 0.873 12 R HN 0.300 8.355 8.270 -0.179 0.107 0.467 13 V N -5.031 114.630 119.914 -0.421 0.000 2.317 13 V HA -0.236 3.671 4.120 -0.355 0.000 0.251 13 V C 0.914 176.910 176.094 -0.165 0.000 1.065 13 V CA 2.647 64.756 62.300 -0.318 0.000 1.049 13 V CB -0.887 30.785 31.823 -0.252 0.000 0.651 13 V HN -0.126 7.740 8.190 -0.497 0.026 0.450 14 G N -3.324 105.398 108.800 -0.129 0.000 2.781 14 G HA2 0.027 3.946 3.960 -0.068 0.000 0.208 14 G HA3 0.027 3.948 3.960 -0.065 0.000 0.208 14 G C -0.369 174.489 174.900 -0.070 0.000 1.099 14 G CA -0.344 44.708 45.100 -0.080 0.000 0.776 14 G HN -0.074 8.017 8.290 -0.144 0.112 0.532 15 A N 0.458 123.229 122.820 -0.081 0.000 1.470 15 A HA -0.683 3.595 4.320 -0.069 0.000 0.224 15 A C 0.421 177.978 177.584 -0.045 0.000 0.453 15 A CA 2.732 54.731 52.037 -0.062 0.000 1.102 15 A CB -1.883 17.086 19.000 -0.051 0.000 1.462 15 A HN 0.652 8.558 8.150 -0.106 0.180 0.719 16 K N -1.784 118.593 120.400 -0.038 0.000 2.097 16 K HA -0.425 3.880 4.320 -0.024 0.000 0.223 16 K C -1.186 175.399 176.600 -0.025 0.000 1.049 16 K CA 5.165 61.435 56.287 -0.029 0.000 0.956 16 K CB -2.230 30.254 32.500 -0.027 0.000 0.746 16 K HN -0.049 8.067 8.250 -0.042 0.109 0.461 17 P HA -0.316 4.094 4.420 -0.018 0.000 0.220 17 P C 0.648 177.937 177.300 -0.019 0.000 1.155 17 P CA 3.224 66.311 63.100 -0.023 0.000 0.880 17 P CB -0.359 31.324 31.700 -0.028 0.000 0.790 18 A N -7.678 115.128 122.820 -0.023 0.000 2.379 18 A HA 0.062 4.374 4.320 -0.013 0.000 0.236 18 A C -0.120 177.454 177.584 -0.015 0.000 1.272 18 A CA 0.473 52.499 52.037 -0.018 0.000 0.886 18 A CB 0.222 19.209 19.000 -0.022 0.000 0.962 18 A HN 0.031 8.024 8.150 -0.030 0.140 0.504 19 V N -9.727 110.178 119.914 -0.015 0.000 3.155 19 V HA 0.294 4.408 4.120 -0.011 0.000 0.225 19 V C 0.139 176.226 176.094 -0.011 0.000 1.462 19 V CA 0.713 63.006 62.300 -0.013 0.000 1.270 19 V CB 0.763 32.577 31.823 -0.015 0.000 1.112 19 V HN -0.268 7.725 8.190 -0.017 0.187 0.479 20 R N 0.563 121.056 120.500 -0.012 0.000 2.087 20 R HA 0.063 4.398 4.340 -0.009 0.000 0.216 20 R C 2.922 179.216 176.300 -0.009 0.000 1.114 20 R CA 1.901 57.995 56.100 -0.010 0.000 1.002 20 R CB 0.346 30.639 30.300 -0.012 0.000 0.903 20 R HN 0.386 8.547 8.270 -0.015 0.101 0.445 21 G N -1.197 107.597 108.800 -0.010 0.000 2.524 21 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.215 21 G HA3 -0.212 3.850 3.960 -0.009 -0.107 0.215 21 G C -0.096 174.800 174.900 -0.007 0.000 1.239 21 G CA 1.419 46.514 45.100 -0.008 0.000 0.798 21 G HN 0.074 8.243 8.290 -0.013 0.113 0.557 22 A N 1.708 124.524 122.820 -0.007 0.000 3.004 22 A HA 0.297 4.739 4.320 -0.004 -0.125 0.252 22 A C -0.793 176.788 177.584 -0.006 0.000 1.802 22 A CA -0.951 51.083 52.037 -0.005 0.000 1.424 22 A CB -1.594 17.403 19.000 -0.005 0.000 1.005 22 A HN 0.095 8.124 8.150 -0.009 0.116 0.631 23 R N 2.635 123.132 120.500 -0.005 0.000 2.072 23 R HA -0.020 4.397 4.340 -0.005 -0.080 0.221 23 R C -0.731 175.567 176.300 -0.003 0.000 1.166 23 R CA 1.799 57.896 56.100 -0.005 0.000 0.917 23 R CB -1.435 28.862 30.300 -0.005 0.000 0.815 23 R HN -0.026 8.156 8.270 -0.005 0.085 0.444 24 P HA 0.057 4.476 4.420 -0.002 0.000 0.342 24 P C -0.735 176.564 177.300 -0.002 0.000 1.369 24 P CA -0.541 62.558 63.100 -0.002 0.000 0.800 24 P CB 0.760 32.459 31.700 -0.002 0.000 1.884 25 A N -3.373 119.447 122.820 -0.001 0.000 2.302 25 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 25 A C 0.380 177.964 177.584 -0.000 0.000 1.243 25 A CA 0.809 52.846 52.037 -0.000 0.000 0.856 25 A CB -0.494 18.506 19.000 0.000 0.000 0.893 25 A HN 0.251 8.400 8.150 -0.001 0.000 0.491 26 S N -1.285 114.415 115.700 -0.001 0.000 4.175 26 S HA -0.060 4.410 4.470 -0.000 0.000 0.193 26 S C -0.615 173.985 174.600 -0.001 0.000 1.373 26 S CA 0.479 58.679 58.200 -0.001 0.000 0.908 26 S CB -1.399 61.800 63.200 -0.002 0.000 1.547 26 S HN 0.209 8.434 8.310 -0.002 0.083 0.440 27 R N 4.709 125.209 120.500 -0.000 0.000 2.876 27 R HA 0.176 4.516 4.340 0.000 0.000 0.096 27 R C -1.517 174.785 176.300 0.003 0.000 0.685 27 R CA 0.000 56.100 56.100 0.001 0.000 0.490 27 R CB 1.129 31.429 30.300 -0.000 0.000 0.464 27 R HN 0.151 8.359 8.270 0.001 0.063 0.332 28 M N 0.280 119.883 119.600 0.004 0.000 1.887 28 M HA 0.037 4.520 4.480 0.005 0.000 0.319 28 M C -1.898 174.406 176.300 0.007 0.000 2.208 28 M CA 0.904 56.208 55.300 0.006 0.000 0.936 28 M CB 0.407 33.012 32.600 0.008 0.000 2.459 28 M HN 0.188 8.480 8.290 0.004 0.000 0.655 29 S N -0.802 114.903 115.700 0.009 0.000 2.588 29 S HA 0.497 4.971 4.470 0.008 0.000 0.269 29 S C -2.115 172.493 174.600 0.013 0.000 1.157 29 S CA -0.367 57.839 58.200 0.009 0.000 0.824 29 S CB 2.231 65.436 63.200 0.009 0.000 1.126 29 S HN -0.237 8.079 8.310 0.011 0.000 0.464 30 C N -4.679 114.629 119.300 0.014 0.000 3.165 30 C HA 0.231 4.806 4.460 0.024 -0.100 0.345 30 C C -0.908 174.092 174.990 0.018 0.000 1.367 30 C CA -0.969 58.060 59.018 0.019 0.000 1.205 30 C CB 2.180 29.931 27.740 0.018 0.000 1.447 30 C HN 0.176 8.413 8.230 0.012 0.000 0.451 31 M N 2.121 121.735 119.600 0.023 0.000 2.156 31 M HA -0.202 4.288 4.480 0.018 0.000 0.264 31 M C -0.901 175.409 176.300 0.017 0.000 1.067 31 M CA 2.417 57.730 55.300 0.021 0.000 1.131 31 M CB 0.439 33.056 32.600 0.029 0.000 1.368 31 M HN 0.546 8.790 8.290 0.030 0.064 0.416 32 A N 0.000 122.830 122.820 0.016 0.000 0.000 32 A HA 0.000 4.324 4.320 0.007 0.000 0.000 32 A CA 0.000 52.042 52.037 0.009 0.000 0.000 32 A CB 0.000 19.005 19.000 0.009 0.000 0.000 32 A HN 0.000 8.162 8.150 0.020 0.000 0.000