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 1gcm_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EILSKIYHIE NEIARIKKLI 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 0.000 0.000 0.687 2 M N 1.320 120.920 119.600 -0.000 0.000 2.193 2 M HA 0.154 4.632 4.480 -0.003 0.000 0.265 2 M C 1.799 178.098 176.300 -0.001 0.000 1.071 2 M CA 1.915 57.215 55.300 -0.000 0.000 1.140 2 M CB 0.029 32.629 32.600 -0.000 0.000 1.369 2 M HN 0.045 nan 8.290 nan 0.000 0.423 3 K N -0.146 120.254 120.400 -0.001 0.000 2.103 3 K HA -0.211 4.107 4.320 -0.003 0.000 0.207 3 K C 2.085 178.684 176.600 -0.001 0.000 1.048 3 K CA 1.922 58.208 56.287 -0.001 0.000 0.930 3 K CB -0.275 32.224 32.500 -0.002 0.000 0.716 3 K HN 0.567 nan 8.250 nan 0.000 0.444 4 Q N 0.173 119.973 119.800 -0.001 0.000 2.030 4 Q HA -0.156 4.182 4.340 -0.003 0.000 0.204 4 Q C 2.051 178.051 176.000 0.001 0.000 0.986 4 Q CA 2.158 57.961 55.803 -0.000 0.000 0.843 4 Q CB -0.185 28.553 28.738 0.000 0.000 0.904 4 Q HN 0.375 nan 8.270 nan 0.000 0.420 5 I N 0.866 121.436 120.570 0.001 0.000 2.091 5 I HA -0.407 3.761 4.170 -0.003 0.000 0.240 5 I C 2.130 178.247 176.117 0.001 0.000 1.046 5 I CA 1.952 63.253 61.300 0.001 0.000 1.306 5 I CB -0.208 37.793 38.000 0.001 0.000 1.018 5 I HN 0.342 nan 8.210 nan 0.000 0.404 6 E N 0.147 120.347 120.200 0.000 0.000 2.097 6 E HA -0.281 4.067 4.350 -0.003 0.000 0.196 6 E C 1.794 178.393 176.600 -0.001 0.000 1.000 6 E CA 1.641 58.041 56.400 -0.001 0.000 0.804 6 E CB -0.261 29.438 29.700 -0.002 0.000 0.740 6 E HN 0.525 nan 8.360 nan 0.000 0.454 7 D N 0.578 120.978 120.400 -0.001 0.000 2.144 7 D HA -0.122 4.516 4.640 -0.003 0.000 0.199 7 D C 1.796 178.097 176.300 0.001 0.000 0.984 7 D CA 1.013 55.012 54.000 -0.001 0.000 0.834 7 D CB -0.083 40.717 40.800 -0.001 0.000 0.955 7 D HN -0.045 nan 8.370 nan 0.000 0.465 8 K N 0.472 120.874 120.400 0.002 0.000 2.032 8 K HA -0.041 4.277 4.320 -0.003 0.000 0.209 8 K C 2.141 178.745 176.600 0.007 0.000 1.048 8 K CA 0.560 56.850 56.287 0.005 0.000 0.927 8 K CB -0.351 32.151 32.500 0.005 0.000 0.712 8 K HN 0.198 nan 8.250 nan 0.000 0.441 9 I N 0.506 121.080 120.570 0.005 0.000 2.252 9 I HA -0.229 3.939 4.170 -0.003 0.000 0.245 9 I C 2.351 178.472 176.117 0.007 0.000 1.102 9 I CA 1.061 62.365 61.300 0.007 0.000 1.385 9 I CB -0.190 37.813 38.000 0.004 0.000 1.064 9 I HN 0.265 nan 8.210 nan 0.000 0.414 10 E N 0.870 121.071 120.200 0.002 0.000 2.204 10 E HA -0.254 4.094 4.350 -0.003 0.000 0.195 10 E C 1.936 178.540 176.600 0.006 0.000 0.990 10 E CA 1.046 57.446 56.400 -0.001 0.000 0.821 10 E CB 0.027 29.722 29.700 -0.008 0.000 0.750 10 E HN 0.475 nan 8.360 nan 0.000 0.477 11 E N 0.372 120.578 120.200 0.010 0.000 2.028 11 E HA -0.161 4.187 4.350 -0.003 0.000 0.191 11 E C 2.351 178.968 176.600 0.028 0.000 0.988 11 E CA 0.876 57.285 56.400 0.016 0.000 0.799 11 E CB -0.117 29.590 29.700 0.012 0.000 0.755 11 E HN 0.256 nan 8.360 nan 0.000 0.447 12 I N 1.274 121.859 120.570 0.026 0.000 2.151 12 I HA -0.344 3.824 4.170 -0.003 0.000 0.243 12 I C 2.561 178.707 176.117 0.049 0.000 1.080 12 I CA 1.023 62.343 61.300 0.034 0.000 1.339 12 I CB -0.331 37.684 38.000 0.025 0.000 1.039 12 I HN 0.196 nan 8.210 nan 0.000 0.409 13 L N -0.236 121.011 121.223 0.041 0.000 2.013 13 L HA -0.273 4.065 4.340 -0.003 0.000 0.212 13 L C 2.756 179.677 176.870 0.085 0.000 1.073 13 L CA 1.744 56.613 54.840 0.049 0.000 0.753 13 L CB -0.768 41.301 42.059 0.017 0.000 0.890 13 L HN 0.275 nan 8.230 nan 0.000 0.432 14 S N -0.170 115.571 115.700 0.070 0.000 2.356 14 S HA -0.178 4.290 4.470 -0.003 0.000 0.223 14 S C 1.991 176.712 174.600 0.201 0.000 1.032 14 S CA 1.364 59.631 58.200 0.111 0.000 1.005 14 S CB -0.011 63.223 63.200 0.057 0.000 0.867 14 S HN 0.342 nan 8.310 nan 0.000 0.449 15 K N 0.551 121.034 120.400 0.138 0.000 2.057 15 K HA 0.020 4.338 4.320 -0.003 0.000 0.207 15 K C 2.063 178.765 176.600 0.171 0.000 1.049 15 K CA 1.513 57.892 56.287 0.152 0.000 0.931 15 K CB -0.372 32.185 32.500 0.095 0.000 0.714 15 K HN 0.398 nan 8.250 nan 0.000 0.440 16 I N 0.490 121.142 120.570 0.137 0.000 2.208 16 I HA -0.326 3.842 4.170 -0.003 0.000 0.245 16 I C 2.443 178.632 176.117 0.120 0.000 1.097 16 I CA 1.324 62.688 61.300 0.107 0.000 1.363 16 I CB -0.225 37.826 38.000 0.087 0.000 1.051 16 I HN 0.178 nan 8.210 nan 0.000 0.413 17 Y N 0.812 121.142 120.300 0.050 0.000 2.224 17 Y HA -0.338 4.212 4.550 0.000 0.000 0.289 17 Y C 2.683 178.624 175.900 0.068 0.000 1.146 17 Y CA 2.138 60.266 58.100 0.047 0.000 1.182 17 Y CB -0.543 37.946 38.460 0.048 0.000 0.983 17 Y HN 0.228 nan 8.280 nan 0.000 0.524 18 H N 0.171 119.184 119.070 -0.094 0.000 2.293 18 H HA -0.167 4.387 4.556 -0.003 0.000 0.300 18 H C 2.106 177.345 175.328 -0.149 0.000 1.082 18 H CA 2.599 58.559 56.048 -0.146 0.000 1.308 18 H CB -0.605 29.152 29.762 -0.009 0.000 1.375 18 H HN 0.431 nan 8.280 nan 0.000 0.495 19 I N 0.431 120.896 120.570 -0.175 0.000 2.163 19 I HA -0.243 3.925 4.170 -0.003 0.000 0.243 19 I C 2.356 178.340 176.117 -0.222 0.000 1.085 19 I CA 1.579 62.750 61.300 -0.215 0.000 1.347 19 I CB -0.311 37.653 38.000 -0.060 0.000 1.044 19 I HN 0.358 nan 8.210 nan 0.000 0.408 20 E N 0.729 120.824 120.200 -0.176 0.000 2.204 20 E HA -0.195 4.153 4.350 -0.003 0.000 0.195 20 E C 1.771 178.243 176.600 -0.214 0.000 0.990 20 E CA 1.137 57.444 56.400 -0.154 0.000 0.821 20 E CB -0.397 29.248 29.700 -0.093 0.000 0.750 20 E HN 0.646 nan 8.360 nan 0.000 0.477 21 N N 0.519 119.022 118.700 -0.328 0.000 2.135 21 N HA -0.123 4.615 4.740 -0.003 0.000 0.186 21 N C 1.778 177.140 175.510 -0.248 0.000 1.027 21 N CA 0.620 53.489 53.050 -0.300 0.000 0.849 21 N CB 0.019 38.288 38.487 -0.365 0.000 1.002 21 N HN 0.184 nan 8.380 nan 0.000 0.425 22 E N 1.262 121.259 120.200 -0.338 0.000 2.033 22 E HA -0.203 4.145 4.350 -0.003 0.000 0.199 22 E C 2.054 178.559 176.600 -0.158 0.000 1.011 22 E CA 1.057 57.301 56.400 -0.259 0.000 0.815 22 E CB -0.143 29.369 29.700 -0.314 0.000 0.755 22 E HN 0.346 nan 8.360 nan 0.000 0.451 23 I N 1.020 121.502 120.570 -0.147 0.000 2.236 23 I HA -0.336 3.832 4.170 -0.003 0.000 0.249 23 I C 2.533 178.602 176.117 -0.080 0.000 1.102 23 I CA 1.079 62.320 61.300 -0.097 0.000 1.365 23 I CB -0.636 37.313 38.000 -0.085 0.000 1.051 23 I HN 0.137 nan 8.210 nan 0.000 0.420 24 A N 1.071 123.836 122.820 -0.092 0.000 1.845 24 A HA -0.252 4.066 4.320 -0.003 0.000 0.215 24 A C 2.438 179.987 177.584 -0.059 0.000 1.195 24 A CA 1.880 53.874 52.037 -0.070 0.000 0.616 24 A CB -0.690 18.262 19.000 -0.079 0.000 0.832 24 A HN 0.345 nan 8.150 nan 0.000 0.443 25 R N -0.369 120.090 120.500 -0.068 0.000 2.152 25 R HA -0.019 4.319 4.340 -0.003 0.000 0.232 25 R C 1.677 177.951 176.300 -0.043 0.000 1.117 25 R CA 1.386 57.455 56.100 -0.051 0.000 0.981 25 R CB -0.407 29.861 30.300 -0.054 0.000 0.870 25 R HN 0.585 nan 8.270 nan 0.000 0.451 26 I N 0.113 120.654 120.570 -0.049 0.000 2.617 26 I HA -0.189 3.979 4.170 -0.003 0.000 0.256 26 I C 1.982 178.080 176.117 -0.031 0.000 1.167 26 I CA 1.036 62.312 61.300 -0.039 0.000 1.469 26 I CB -0.045 37.929 38.000 -0.043 0.000 1.098 26 I HN 0.167 nan 8.210 nan 0.000 0.436 27 K N 0.847 121.228 120.400 -0.033 0.000 1.991 27 K HA -0.152 4.166 4.320 -0.003 0.000 0.207 27 K C 2.121 178.709 176.600 -0.021 0.000 1.045 27 K CA 1.101 57.373 56.287 -0.026 0.000 0.937 27 K CB -0.115 32.368 32.500 -0.027 0.000 0.720 27 K HN 0.071 nan 8.250 nan 0.000 0.438 28 K N 1.099 121.485 120.400 -0.023 0.000 2.030 28 K HA -0.227 4.091 4.320 -0.003 0.000 0.222 28 K C 2.115 178.706 176.600 -0.016 0.000 1.056 28 K CA 1.821 58.097 56.287 -0.018 0.000 0.957 28 K CB -0.373 32.115 32.500 -0.020 0.000 0.727 28 K HN 0.092 nan 8.250 nan 0.000 0.452 29 L N 0.583 121.796 121.223 -0.017 0.000 2.043 29 L HA -0.206 4.132 4.340 -0.003 0.000 0.212 29 L C 2.366 179.229 176.870 -0.013 0.000 1.075 29 L CA 1.427 56.258 54.840 -0.015 0.000 0.752 29 L CB -0.562 41.487 42.059 -0.016 0.000 0.891 29 L HN 0.434 nan 8.230 nan 0.000 0.432 30 I N -2.986 117.576 120.570 -0.014 0.000 3.875 30 I HA 0.369 4.537 4.170 -0.003 0.000 0.329 30 I C 0.708 176.818 176.117 -0.011 0.000 1.295 30 I CA 0.093 61.386 61.300 -0.012 0.000 1.129 30 I CB -0.042 37.950 38.000 -0.013 0.000 1.008 30 I HN 0.063 nan 8.210 nan 0.000 0.413 31 G N 0.435 109.228 108.800 -0.011 0.000 2.634 31 G HA2 0.511 4.469 3.960 -0.003 0.000 0.309 31 G HA3 0.511 4.469 3.960 -0.003 0.000 0.309 31 G C -0.552 174.342 174.900 -0.010 0.000 1.299 31 G CA -0.062 45.032 45.100 -0.010 0.000 0.798 31 G HN 0.297 nan 8.290 nan 0.000 0.490 32 E N 0.000 120.195 120.200 -0.009 0.000 0.000 32 E HA 0.000 4.348 4.350 -0.003 0.000 0.000 32 E CA 0.000 56.395 56.400 -0.008 0.000 0.000 32 E CB 0.000 29.696 29.700 -0.007 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000