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 1unw_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIE NEGARIKKLL GE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 2 M N 0.963 120.564 119.600 0.000 0.000 2.159 2 M HA -0.056 4.424 4.480 -0.000 0.000 0.263 2 M C 2.047 178.348 176.300 0.001 0.000 1.063 2 M CA 1.490 56.791 55.300 0.000 0.000 1.110 2 M CB -0.115 32.485 32.600 0.001 0.000 1.374 2 M HN -0.041 nan 8.290 nan 0.000 0.411 3 K N 0.871 121.272 120.400 0.001 0.000 2.366 3 K HA -0.100 4.220 4.320 -0.000 0.000 0.198 3 K C 1.575 178.175 176.600 0.001 0.000 1.044 3 K CA 1.111 57.399 56.287 0.002 0.000 0.973 3 K CB 0.129 32.630 32.500 0.002 0.000 0.767 3 K HN 0.507 nan 8.250 nan 0.000 0.475 4 Q N 0.200 120.000 119.800 0.000 0.000 2.083 4 Q HA -0.007 4.333 4.340 -0.000 0.000 0.198 4 Q C 2.155 178.154 176.000 -0.001 0.000 0.969 4 Q CA 1.180 56.983 55.803 -0.000 0.000 0.838 4 Q CB -0.053 28.684 28.738 -0.001 0.000 0.900 4 Q HN 0.252 nan 8.270 nan 0.000 0.436 5 I N 0.764 121.333 120.570 -0.001 0.000 2.361 5 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 5 I C 1.909 178.025 176.117 -0.001 0.000 1.133 5 I CA 1.073 62.372 61.300 -0.002 0.000 1.413 5 I CB -0.081 37.917 38.000 -0.002 0.000 1.073 5 I HN 0.210 nan 8.210 nan 0.000 0.424 6 E N 0.827 121.027 120.200 0.000 0.000 2.158 6 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 6 E C 1.728 178.330 176.600 0.003 0.000 0.982 6 E CA 0.835 57.236 56.400 0.002 0.000 0.823 6 E CB -0.048 29.654 29.700 0.004 0.000 0.766 6 E HN 0.366 nan 8.360 nan 0.000 0.468 7 D N 0.079 120.480 120.400 0.002 0.000 2.123 7 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 7 D C 1.721 178.022 176.300 0.001 0.000 0.992 7 D CA 1.046 55.048 54.000 0.003 0.000 0.833 7 D CB 0.031 40.832 40.800 0.001 0.000 0.954 7 D HN -0.004 nan 8.370 nan 0.000 0.455 8 K N 0.667 121.066 120.400 -0.002 0.000 2.025 8 K HA 0.026 4.345 4.320 -0.000 0.000 0.207 8 K C 2.288 178.883 176.600 -0.008 0.000 1.049 8 K CA 0.303 56.587 56.287 -0.005 0.000 0.933 8 K CB -0.444 32.053 32.500 -0.006 0.000 0.714 8 K HN 0.075 nan 8.250 nan 0.000 0.438 9 L N 0.808 122.026 121.223 -0.008 0.000 2.043 9 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 9 L C 2.139 179.002 176.870 -0.012 0.000 1.075 9 L CA 1.303 56.136 54.840 -0.012 0.000 0.752 9 L CB -0.382 41.672 42.059 -0.007 0.000 0.891 9 L HN 0.250 nan 8.230 nan 0.000 0.432 10 E N -0.303 119.897 120.200 0.000 0.000 2.107 10 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 10 E C 1.982 178.589 176.600 0.012 0.000 0.982 10 E CA 0.817 57.225 56.400 0.013 0.000 0.809 10 E CB -0.018 29.695 29.700 0.023 0.000 0.756 10 E HN 0.504 nan 8.360 nan 0.000 0.459 11 E N 0.623 120.825 120.200 0.003 0.000 2.072 11 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 11 E C 2.194 178.786 176.600 -0.013 0.000 0.985 11 E CA 0.521 56.920 56.400 -0.000 0.000 0.801 11 E CB -0.007 29.690 29.700 -0.005 0.000 0.750 11 E HN 0.163 nan 8.360 nan 0.000 0.452 12 I N 0.779 121.334 120.570 -0.024 0.000 2.226 12 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 12 I C 2.327 178.398 176.117 -0.077 0.000 1.100 12 I CA 0.794 62.070 61.300 -0.040 0.000 1.374 12 I CB -0.107 37.871 38.000 -0.037 0.000 1.057 12 I HN 0.198 nan 8.210 nan 0.000 0.413 13 L N -0.172 120.994 121.223 -0.095 0.000 2.046 13 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 13 L C 2.684 179.398 176.870 -0.260 0.000 1.077 13 L CA 1.323 56.035 54.840 -0.213 0.000 0.747 13 L CB -0.468 41.504 42.059 -0.145 0.000 0.896 13 L HN 0.191 nan 8.230 nan 0.000 0.432 14 S N -0.441 115.248 115.700 -0.019 0.000 2.359 14 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 14 S C 1.981 176.628 174.600 0.079 0.000 1.035 14 S CA 1.389 59.656 58.200 0.112 0.000 1.018 14 S CB -0.195 63.062 63.200 0.095 0.000 0.876 14 S HN 0.208 nan 8.310 nan 0.000 0.448 15 K N 1.243 121.652 120.400 0.015 0.000 2.097 15 K HA 0.132 4.452 4.320 -0.000 0.000 0.205 15 K C 1.844 178.468 176.600 0.040 0.000 1.050 15 K CA 0.771 57.081 56.287 0.037 0.000 0.938 15 K CB -0.412 32.089 32.500 0.002 0.000 0.718 15 K HN 0.283 nan 8.250 nan 0.000 0.442 16 L N -0.681 120.499 121.223 -0.072 0.000 2.093 16 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 16 L C 1.876 178.705 176.870 -0.068 0.000 1.085 16 L CA 1.075 55.848 54.840 -0.110 0.000 0.755 16 L CB -0.483 41.445 42.059 -0.218 0.000 0.904 16 L HN 0.187 nan 8.230 nan 0.000 0.435 17 Y N -0.629 119.702 120.300 0.051 0.000 2.128 17 Y HA -0.315 4.235 4.550 0.000 0.000 0.284 17 Y C 2.813 178.746 175.900 0.055 0.000 1.154 17 Y CA 1.702 59.829 58.100 0.044 0.000 1.149 17 Y CB -1.085 37.403 38.460 0.046 0.000 0.976 17 Y HN 0.227 nan 8.280 nan 0.000 0.505 18 H N -0.219 118.936 119.070 0.142 0.000 2.353 18 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 18 H C 2.027 177.385 175.328 0.051 0.000 1.103 18 H CA 2.280 58.375 56.048 0.079 0.000 1.293 18 H CB -0.428 29.368 29.762 0.055 0.000 1.372 18 H HN 0.310 nan 8.280 nan 0.000 0.501 19 I N -0.131 120.470 120.570 0.053 0.000 2.286 19 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 19 I C 2.435 178.531 176.117 -0.035 0.000 1.104 19 I CA 1.233 62.525 61.300 -0.015 0.000 1.397 19 I CB -0.268 37.750 38.000 0.030 0.000 1.072 19 I HN 0.369 nan 8.210 nan 0.000 0.417 20 E N 1.033 121.237 120.200 0.005 0.000 2.118 20 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 20 E C 1.818 178.413 176.600 -0.008 0.000 0.992 20 E CA 1.430 57.839 56.400 0.015 0.000 0.804 20 E CB -0.061 29.679 29.700 0.067 0.000 0.741 20 E HN 0.555 nan 8.360 nan 0.000 0.458 21 N N -0.031 118.654 118.700 -0.025 0.000 2.270 21 N HA -0.126 4.614 4.740 -0.000 0.000 0.181 21 N C 1.596 177.042 175.510 -0.107 0.000 1.016 21 N CA 0.611 53.627 53.050 -0.057 0.000 0.870 21 N CB 0.085 38.537 38.487 -0.058 0.000 0.979 21 N HN 0.171 nan 8.380 nan 0.000 0.431 22 E N 0.460 120.555 120.200 -0.174 0.000 2.072 22 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 22 E C 2.227 178.781 176.600 -0.078 0.000 0.985 22 E CA 0.877 57.182 56.400 -0.159 0.000 0.801 22 E CB -0.179 29.404 29.700 -0.195 0.000 0.750 22 E HN 0.407 nan 8.360 nan 0.000 0.452 23 G N 1.255 110.021 108.800 -0.057 0.000 2.432 23 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 23 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 23 G C 1.663 176.549 174.900 -0.024 0.000 1.135 23 G CA 0.898 45.979 45.100 -0.031 0.000 0.767 23 G HN 0.332 nan 8.290 nan 0.000 0.550 24 A N 0.584 123.388 122.820 -0.026 0.000 1.929 24 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 24 A C 2.407 179.979 177.584 -0.020 0.000 1.176 24 A CA 1.236 53.262 52.037 -0.018 0.000 0.628 24 A CB -0.309 18.683 19.000 -0.013 0.000 0.816 24 A HN 0.318 nan 8.150 nan 0.000 0.444 25 R N -0.362 120.121 120.500 -0.028 0.000 2.097 25 R HA -0.160 4.180 4.340 -0.000 0.000 0.236 25 R C 2.011 178.300 176.300 -0.019 0.000 1.135 25 R CA 1.932 58.017 56.100 -0.025 0.000 0.934 25 R CB -0.683 29.596 30.300 -0.034 0.000 0.846 25 R HN 0.572 nan 8.270 nan 0.000 0.431 26 I N 0.866 121.424 120.570 -0.021 0.000 2.163 26 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 26 I C 2.661 178.771 176.117 -0.011 0.000 1.085 26 I CA 1.436 62.727 61.300 -0.015 0.000 1.347 26 I CB -0.300 37.691 38.000 -0.015 0.000 1.044 26 I HN 0.183 nan 8.210 nan 0.000 0.408 27 K N 1.072 121.465 120.400 -0.011 0.000 2.009 27 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 27 K C 2.230 178.826 176.600 -0.007 0.000 1.049 27 K CA 1.426 57.708 56.287 -0.008 0.000 0.929 27 K CB 0.069 32.565 32.500 -0.008 0.000 0.714 27 K HN 0.014 nan 8.250 nan 0.000 0.440 28 K N 0.579 120.974 120.400 -0.008 0.000 2.063 28 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 28 K C 2.119 178.716 176.600 -0.006 0.000 1.048 28 K CA 0.916 57.199 56.287 -0.007 0.000 0.928 28 K CB -0.485 32.011 32.500 -0.008 0.000 0.713 28 K HN 0.110 nan 8.250 nan 0.000 0.442 29 L N 1.220 122.439 121.223 -0.007 0.000 1.932 29 L HA -0.173 4.167 4.340 -0.000 0.000 0.217 29 L C 2.454 179.322 176.870 -0.004 0.000 1.077 29 L CA 1.504 56.341 54.840 -0.005 0.000 0.765 29 L CB -1.178 40.878 42.059 -0.006 0.000 0.888 29 L HN 0.098 nan 8.230 nan 0.000 0.433 30 L N -0.699 120.522 121.223 -0.004 0.000 2.064 30 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 30 L C 1.495 178.364 176.870 -0.003 0.000 1.077 30 L CA 1.281 56.119 54.840 -0.003 0.000 0.766 30 L CB -1.174 40.883 42.059 -0.004 0.000 0.890 30 L HN 0.496 nan 8.230 nan 0.000 0.435 31 G N 0.131 108.929 108.800 -0.003 0.000 3.316 31 G HA2 0.455 4.415 3.960 -0.000 0.000 0.255 31 G HA3 0.455 4.415 3.960 -0.000 0.000 0.255 31 G C -0.022 174.877 174.900 -0.003 0.000 0.880 31 G CA 0.761 45.860 45.100 -0.003 0.000 1.956 31 G HN 0.473 nan 8.290 nan 0.000 0.634 32 E N 0.000 120.199 120.200 -0.002 0.000 0.000 32 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 32 E CA 0.000 nan 56.400 nan 0.000 0.000 32 E CB 0.000 nan 29.700 nan 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000