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 1uo0_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIE NELARAKKLL 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 0.000 176.301 176.300 0.001 0.000 0.893 1 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 0.001 0.000 0.687 2 M N 1.455 121.056 119.600 0.001 0.000 2.267 2 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 2 M C 1.980 178.281 176.300 0.002 0.000 1.063 2 M CA 1.566 56.868 55.300 0.002 0.000 1.090 2 M CB -0.459 32.142 32.600 0.002 0.000 1.392 2 M HN -0.035 nan 8.290 nan 0.000 0.422 3 K N 0.574 120.976 120.400 0.003 0.000 2.031 3 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 3 K C 1.911 178.513 176.600 0.003 0.000 1.049 3 K CA 1.336 57.624 56.287 0.003 0.000 0.939 3 K CB -0.203 32.298 32.500 0.003 0.000 0.717 3 K HN 0.314 nan 8.250 nan 0.000 0.438 4 Q N 0.076 119.877 119.800 0.003 0.000 2.152 4 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 4 Q C 2.151 178.153 176.000 0.002 0.000 0.985 4 Q CA 1.776 57.581 55.803 0.002 0.000 0.863 4 Q CB -0.223 28.516 28.738 0.002 0.000 0.904 4 Q HN 0.403 nan 8.270 nan 0.000 0.422 5 I N 0.588 121.159 120.570 0.002 0.000 2.163 5 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 5 I C 2.400 178.519 176.117 0.002 0.000 1.085 5 I CA 1.257 62.558 61.300 0.001 0.000 1.347 5 I CB -0.197 37.803 38.000 0.001 0.000 1.044 5 I HN 0.172 nan 8.210 nan 0.000 0.408 6 E N 1.031 121.233 120.200 0.004 0.000 2.204 6 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 6 E C 1.603 178.207 176.600 0.007 0.000 0.989 6 E CA 1.350 57.753 56.400 0.006 0.000 0.824 6 E CB -0.091 29.612 29.700 0.006 0.000 0.756 6 E HN 0.407 nan 8.360 nan 0.000 0.477 7 D N -0.588 119.816 120.400 0.006 0.000 2.213 7 D HA -0.045 4.594 4.640 -0.000 0.000 0.205 7 D C 1.549 177.854 176.300 0.008 0.000 0.961 7 D CA 0.628 54.633 54.000 0.008 0.000 0.853 7 D CB 0.097 40.901 40.800 0.006 0.000 0.967 7 D HN 0.049 nan 8.370 nan 0.000 0.496 8 K N 0.499 120.902 120.400 0.005 0.000 2.167 8 K HA 0.099 4.419 4.320 -0.000 0.000 0.203 8 K C 2.159 178.760 176.600 0.003 0.000 1.052 8 K CA 0.155 56.444 56.287 0.004 0.000 0.956 8 K CB -0.034 32.467 32.500 0.001 0.000 0.735 8 K HN 0.024 nan 8.250 nan 0.000 0.451 9 L N 0.673 121.898 121.223 0.002 0.000 2.083 9 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 9 L C 1.996 178.868 176.870 0.003 0.000 1.083 9 L CA 1.071 55.910 54.840 -0.001 0.000 0.752 9 L CB -0.214 41.846 42.059 0.000 0.000 0.899 9 L HN 0.176 nan 8.230 nan 0.000 0.433 10 E N -0.208 120.000 120.200 0.013 0.000 2.152 10 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 10 E C 1.957 178.575 176.600 0.030 0.000 0.983 10 E CA 0.798 57.214 56.400 0.026 0.000 0.818 10 E CB 0.011 29.730 29.700 0.031 0.000 0.758 10 E HN 0.500 nan 8.360 nan 0.000 0.467 11 E N 0.541 120.752 120.200 0.019 0.000 2.072 11 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 11 E C 2.177 178.786 176.600 0.015 0.000 0.985 11 E CA 0.584 56.996 56.400 0.019 0.000 0.801 11 E CB -0.027 29.680 29.700 0.012 0.000 0.750 11 E HN 0.187 nan 8.360 nan 0.000 0.452 12 I N 0.826 121.396 120.570 0.001 0.000 2.264 12 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 12 I C 2.403 178.496 176.117 -0.041 0.000 1.111 12 I CA 0.876 62.167 61.300 -0.015 0.000 1.382 12 I CB -0.175 37.813 38.000 -0.021 0.000 1.060 12 I HN 0.211 nan 8.210 nan 0.000 0.418 13 L N -0.131 121.064 121.223 -0.047 0.000 2.027 13 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 13 L C 2.683 179.501 176.870 -0.086 0.000 1.074 13 L CA 1.284 56.053 54.840 -0.118 0.000 0.745 13 L CB -0.286 41.738 42.059 -0.058 0.000 0.898 13 L HN 0.184 nan 8.230 nan 0.000 0.433 14 S N -0.597 115.152 115.700 0.081 0.000 2.399 14 S HA -0.211 4.259 4.470 -0.000 0.000 0.231 14 S C 1.896 176.590 174.600 0.158 0.000 1.022 14 S CA 1.166 59.482 58.200 0.193 0.000 0.983 14 S CB -0.128 63.152 63.200 0.133 0.000 0.803 14 S HN 0.266 nan 8.310 nan 0.000 0.480 15 K N 1.109 121.558 120.400 0.083 0.000 2.097 15 K HA 0.089 4.409 4.320 -0.000 0.000 0.205 15 K C 1.871 178.517 176.600 0.077 0.000 1.050 15 K CA 0.732 57.079 56.287 0.101 0.000 0.938 15 K CB -0.248 32.285 32.500 0.055 0.000 0.718 15 K HN 0.270 nan 8.250 nan 0.000 0.442 16 L N -0.390 120.817 121.223 -0.027 0.000 2.012 16 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 16 L C 2.145 178.982 176.870 -0.055 0.000 1.073 16 L CA 1.386 56.170 54.840 -0.092 0.000 0.748 16 L CB -0.717 41.216 42.059 -0.210 0.000 0.891 16 L HN 0.192 nan 8.230 nan 0.000 0.431 17 Y N -0.726 119.598 120.300 0.039 0.000 2.114 17 Y HA -0.324 4.226 4.550 -0.000 0.000 0.282 17 Y C 2.846 178.777 175.900 0.052 0.000 1.165 17 Y CA 1.845 59.969 58.100 0.039 0.000 1.148 17 Y CB -1.083 37.403 38.460 0.043 0.000 0.972 17 Y HN 0.218 nan 8.280 nan 0.000 0.504 18 H N -0.012 119.151 119.070 0.154 0.000 2.353 18 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 18 H C 2.009 177.370 175.328 0.055 0.000 1.103 18 H CA 2.185 58.284 56.048 0.084 0.000 1.293 18 H CB -0.500 29.297 29.762 0.058 0.000 1.372 18 H HN 0.340 nan 8.280 nan 0.000 0.501 19 I N 0.031 120.549 120.570 -0.088 0.000 2.202 19 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 19 I C 2.333 178.391 176.117 -0.097 0.000 1.091 19 I CA 1.401 62.622 61.300 -0.132 0.000 1.368 19 I CB -0.295 37.675 38.000 -0.049 0.000 1.058 19 I HN 0.342 nan 8.210 nan 0.000 0.410 20 E N 0.850 121.031 120.200 -0.031 0.000 2.160 20 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 20 E C 1.812 178.401 176.600 -0.018 0.000 0.991 20 E CA 1.340 57.735 56.400 -0.009 0.000 0.810 20 E CB -0.250 29.478 29.700 0.046 0.000 0.742 20 E HN 0.593 nan 8.360 nan 0.000 0.466 21 N N 0.685 119.368 118.700 -0.028 0.000 2.080 21 N HA -0.160 4.580 4.740 -0.000 0.000 0.189 21 N C 1.685 177.144 175.510 -0.085 0.000 1.036 21 N CA 0.876 53.903 53.050 -0.039 0.000 0.846 21 N CB -0.020 38.461 38.487 -0.010 0.000 1.015 21 N HN 0.145 nan 8.380 nan 0.000 0.423 22 E N 0.494 120.584 120.200 -0.184 0.000 2.114 22 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 22 E C 1.516 178.066 176.600 -0.083 0.000 1.008 22 E CA 0.892 57.201 56.400 -0.151 0.000 0.810 22 E CB -0.031 29.536 29.700 -0.222 0.000 0.739 22 E HN 0.214 nan 8.360 nan 0.000 0.456 23 L N -0.006 121.174 121.223 -0.072 0.000 2.313 23 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 23 L C 2.075 178.929 176.870 -0.028 0.000 1.119 23 L CA 1.191 56.005 54.840 -0.042 0.000 0.809 23 L CB -0.897 41.140 42.059 -0.036 0.000 0.933 23 L HN 0.038 nan 8.230 nan 0.000 0.449 24 A N -0.523 122.281 122.820 -0.027 0.000 1.874 24 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 24 A C 2.398 179.974 177.584 -0.013 0.000 1.189 24 A CA 0.892 52.921 52.037 -0.014 0.000 0.615 24 A CB -0.259 18.736 19.000 -0.008 0.000 0.830 24 A HN 0.322 nan 8.150 nan 0.000 0.443 25 R N -0.010 120.479 120.500 -0.017 0.000 2.083 25 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 25 R C 2.457 178.750 176.300 -0.011 0.000 1.137 25 R CA 1.407 57.500 56.100 -0.012 0.000 0.951 25 R CB -0.609 29.684 30.300 -0.013 0.000 0.851 25 R HN 0.478 nan 8.270 nan 0.000 0.434 26 A N 2.460 125.270 122.820 -0.015 0.000 1.917 26 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 26 A C 2.091 179.669 177.584 -0.009 0.000 1.182 26 A CA 2.022 54.051 52.037 -0.012 0.000 0.633 26 A CB -0.607 18.384 19.000 -0.015 0.000 0.819 26 A HN 0.453 nan 8.150 nan 0.000 0.448 27 K N 0.541 120.935 120.400 -0.010 0.000 2.209 27 K HA -0.210 4.110 4.320 -0.000 0.000 0.204 27 K C 1.755 178.352 176.600 -0.005 0.000 1.048 27 K CA 1.863 58.146 56.287 -0.007 0.000 0.940 27 K CB -0.253 32.243 32.500 -0.006 0.000 0.729 27 K HN 0.604 nan 8.250 nan 0.000 0.451 28 K N 0.681 121.079 120.400 -0.005 0.000 2.334 28 K HA 0.095 4.415 4.320 -0.000 0.000 0.195 28 K C 2.048 178.646 176.600 -0.002 0.000 1.045 28 K CA 0.137 56.423 56.287 -0.003 0.000 1.004 28 K CB -0.063 32.436 32.500 -0.002 0.000 0.837 28 K HN 0.063 nan 8.250 nan 0.000 0.510 29 L N 0.760 121.981 121.223 -0.003 0.000 1.994 29 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 29 L C 2.022 178.891 176.870 -0.002 0.000 1.071 29 L CA 0.826 55.665 54.840 -0.002 0.000 0.745 29 L CB -0.541 41.517 42.059 -0.002 0.000 0.892 29 L HN 0.170 nan 8.230 nan 0.000 0.431 30 L N 0.234 121.455 121.223 -0.003 0.000 2.187 30 L HA -0.083 4.257 4.340 -0.000 0.000 0.213 30 L C 1.866 178.735 176.870 -0.002 0.000 1.100 30 L CA 1.176 56.015 54.840 -0.002 0.000 0.765 30 L CB -1.750 40.307 42.059 -0.003 0.000 0.904 30 L HN 0.173 nan 8.230 nan 0.000 0.437 31 G N 0.085 108.884 108.800 -0.002 0.000 2.909 31 G HA2 0.406 4.366 3.960 -0.000 0.000 0.269 31 G HA3 0.406 4.366 3.960 -0.000 0.000 0.269 31 G C 0.257 175.156 174.900 -0.001 0.000 0.726 31 G CA 0.966 46.065 45.100 -0.001 0.000 2.082 31 G HN 0.533 nan 8.290 nan 0.000 0.588 32 E N 0.000 120.200 120.200 -0.001 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