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 1mb6_1_A DATA FIRST_RESID 1 DATA SEQUENCE EcLEIFKAcN PSNDQccKSS KLVcSRKTRW cKYQI 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 E HA 0.000 4.357 4.350 0.011 0.000 0.291 1 E C 0.000 176.610 176.600 0.017 0.000 1.382 1 E CA 0.000 56.408 56.400 0.013 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 c N 0.615 119.225 118.600 0.018 0.000 2.563 2 c HA 0.325 5.027 4.570 0.025 -0.117 0.358 2 c C -0.615 173.492 174.090 0.028 0.000 1.336 2 c CA -1.625 54.718 56.329 0.023 0.000 2.454 2 c CB 0.915 43.438 42.510 0.022 0.000 2.448 2 c HN 0.494 8.733 8.230 0.015 0.000 0.670 3 L N 2.484 123.729 121.223 0.037 0.000 2.272 3 L HA 0.304 4.668 4.340 0.039 0.000 0.289 3 L C -0.206 176.694 176.870 0.050 0.000 1.032 3 L CA -0.826 54.042 54.840 0.046 0.000 0.810 3 L CB 1.079 43.176 42.059 0.062 0.000 1.205 3 L HN 0.161 8.317 8.230 0.039 0.098 0.422 4 E N 2.903 123.126 120.200 0.038 0.000 2.816 4 E HA -0.138 4.229 4.350 0.029 0.000 0.260 4 E C -0.342 176.290 176.600 0.053 0.000 1.414 4 E CA 0.021 56.438 56.400 0.030 0.000 1.074 4 E CB 0.930 30.632 29.700 0.003 0.000 1.123 4 E HN 0.210 8.589 8.360 0.031 0.000 0.664 5 I N -1.313 119.274 120.570 0.028 0.000 2.836 5 I HA -0.488 3.889 4.170 0.161 -0.110 0.285 5 I C -0.455 175.718 176.117 0.094 0.000 1.174 5 I CA 1.483 62.821 61.300 0.064 0.000 1.405 5 I CB 0.364 38.319 38.000 -0.076 0.000 1.385 5 I HN -0.126 8.079 8.210 -0.007 0.000 0.594 6 F N 0.671 120.450 119.950 -0.285 0.000 3.091 6 F HA -0.383 3.003 4.527 -1.901 0.000 0.288 6 F C -1.617 173.943 175.800 -0.399 0.000 0.907 6 F CA 1.372 58.872 58.000 -0.833 0.000 1.028 6 F CB -2.636 35.930 39.000 -0.723 0.000 1.022 6 F HN 0.450 9.037 8.300 0.479 0.000 0.665 7 K N -0.577 119.869 120.400 0.076 0.000 2.307 7 K HA 0.217 4.571 4.320 0.057 0.000 0.263 7 K C -0.910 175.812 176.600 0.203 0.000 0.973 7 K CA -1.923 54.427 56.287 0.106 0.000 0.846 7 K CB 1.521 34.076 32.500 0.091 0.000 1.100 7 K HN -0.650 7.745 8.250 0.166 -0.045 0.438 8 A N 5.228 128.155 122.820 0.179 0.000 2.553 8 A HA -0.151 4.509 4.320 0.259 -0.185 0.258 8 A C 0.083 177.745 177.584 0.129 0.000 1.069 8 A CA 0.850 52.998 52.037 0.184 0.000 0.767 8 A CB -0.581 18.493 19.000 0.124 0.000 0.997 8 A HN 0.528 8.754 8.150 0.126 0.000 0.512 9 c N 1.547 120.221 118.600 0.124 0.000 2.779 9 c HA 0.278 4.889 4.570 0.067 0.000 0.314 9 c C -1.395 172.721 174.090 0.044 0.000 1.231 9 c CA -1.969 54.406 56.329 0.078 0.000 1.652 9 c CB 3.466 46.030 42.510 0.090 0.000 2.198 9 c HN -0.095 8.223 8.230 0.146 0.000 0.483 10 N N 0.864 119.582 118.700 0.029 0.000 2.472 10 N HA 0.488 5.231 4.740 0.005 0.000 0.289 10 N C -1.041 174.472 175.510 0.005 0.000 1.156 10 N CA -2.008 51.049 53.050 0.012 0.000 0.940 10 N CB 1.845 40.339 38.487 0.012 0.000 1.200 10 N HN -0.162 8.238 8.380 0.032 0.000 0.511 11 P HA 0.076 4.490 4.420 -0.011 0.000 0.220 11 P C -0.087 177.210 177.300 -0.005 0.000 1.152 11 P CA 1.704 64.798 63.100 -0.010 0.000 0.812 11 P CB 0.722 32.410 31.700 -0.019 0.000 0.792 12 S N -1.445 114.254 115.700 -0.002 0.000 2.439 12 S HA -0.101 4.368 4.470 -0.002 0.000 0.224 12 S C -0.338 174.264 174.600 0.004 0.000 1.029 12 S CA 1.249 59.449 58.200 -0.000 0.000 0.946 12 S CB -0.035 63.165 63.200 -0.001 0.000 0.797 12 S HN -0.153 8.137 8.310 -0.003 0.018 0.504 13 N N 2.209 120.913 118.700 0.007 0.000 2.955 13 N HA 0.132 4.878 4.740 0.010 0.000 0.242 13 N C -2.097 173.423 175.510 0.016 0.000 1.123 13 N CA -0.585 52.472 53.050 0.011 0.000 0.949 13 N CB 0.694 39.189 38.487 0.013 0.000 1.214 13 N HN -0.189 8.195 8.380 0.007 0.000 0.504 14 D N 2.291 122.700 120.400 0.015 0.000 2.325 14 D HA 0.016 4.671 4.640 0.024 0.000 0.251 14 D C -0.251 176.063 176.300 0.023 0.000 1.196 14 D CA 0.992 55.004 54.000 0.020 0.000 0.866 14 D CB 0.639 41.448 40.800 0.015 0.000 1.101 14 D HN -0.222 8.154 8.370 0.011 0.000 0.476 15 Q N 2.459 122.277 119.800 0.030 0.000 2.227 15 Q HA 0.166 4.521 4.340 0.025 0.000 0.332 15 Q C -1.446 174.576 176.000 0.037 0.000 0.878 15 Q CA -0.848 54.973 55.803 0.030 0.000 1.120 15 Q CB 0.991 29.746 28.738 0.028 0.000 1.315 15 Q HN 0.347 8.638 8.270 0.036 0.000 0.414 16 c N -0.974 117.651 118.600 0.042 0.000 2.500 16 c HA 0.051 4.778 4.570 0.059 -0.121 0.367 16 c C 0.232 174.346 174.090 0.041 0.000 1.283 16 c CA -0.287 56.073 56.329 0.051 0.000 2.456 16 c CB 0.936 43.481 42.510 0.060 0.000 2.457 16 c HN -0.036 8.217 8.230 0.038 0.000 0.632 17 c N 5.260 123.886 118.600 0.043 0.000 2.464 17 c HA 0.044 4.631 4.570 0.027 0.000 0.370 17 c C 0.406 174.516 174.090 0.034 0.000 1.267 17 c CA 0.847 57.196 56.329 0.033 0.000 1.781 17 c CB -0.072 42.456 42.510 0.030 0.000 2.431 17 c HN 0.302 8.562 8.230 0.051 0.000 0.556 18 K N 7.224 127.641 120.400 0.027 0.000 2.186 18 K HA -0.135 4.203 4.320 0.031 0.000 0.202 18 K C 2.291 178.906 176.600 0.025 0.000 1.052 18 K CA 3.189 59.492 56.287 0.027 0.000 0.965 18 K CB 0.182 32.695 32.500 0.021 0.000 0.746 18 K HN 0.566 8.830 8.250 0.024 0.000 0.457 19 S N 0.076 115.788 115.700 0.020 0.000 2.419 19 S HA -0.122 4.358 4.470 0.016 0.000 0.233 19 S C 0.729 175.340 174.600 0.019 0.000 1.016 19 S CA 2.148 60.358 58.200 0.017 0.000 0.974 19 S CB -0.337 62.870 63.200 0.012 0.000 0.786 19 S HN 0.144 8.465 8.310 0.019 0.000 0.492 20 S N -1.137 114.576 115.700 0.023 0.000 2.614 20 S HA 0.029 4.509 4.470 0.017 0.000 0.230 20 S C -1.697 172.928 174.600 0.041 0.000 0.952 20 S CA 0.052 58.266 58.200 0.024 0.000 0.949 20 S CB 0.149 63.361 63.200 0.021 0.000 0.786 20 S HN -0.523 7.777 8.310 0.025 0.025 0.478 21 K N -1.792 118.635 120.400 0.045 0.000 3.148 21 K HA -0.448 3.903 4.320 0.052 0.000 0.267 21 K C -2.085 174.566 176.600 0.084 0.000 0.996 21 K CA 0.971 57.295 56.287 0.061 0.000 0.737 21 K CB -2.816 29.725 32.500 0.068 0.000 1.308 21 K HN -0.301 7.779 8.250 0.036 0.192 0.470 22 L N -2.805 118.461 121.223 0.072 0.000 2.346 22 L HA 0.402 4.929 4.340 0.114 -0.118 0.274 22 L C -1.427 175.484 176.870 0.069 0.000 1.007 22 L CA -1.222 53.671 54.840 0.089 0.000 0.818 22 L CB 3.026 45.138 42.059 0.087 0.000 1.284 22 L HN -0.354 7.911 8.230 0.057 0.000 0.424 23 V N -4.745 115.210 119.914 0.068 0.000 2.808 23 V HA 0.435 4.581 4.120 0.044 0.000 0.308 23 V C -1.767 174.361 176.094 0.057 0.000 1.099 23 V CA -2.938 59.390 62.300 0.046 0.000 0.920 23 V CB 2.589 34.422 31.823 0.018 0.000 1.014 23 V HN 0.505 8.743 8.190 0.080 0.000 0.425 24 c N 6.339 124.969 118.600 0.051 0.000 2.638 24 c HA -0.103 4.525 4.570 0.096 0.000 0.410 24 c C -0.285 173.812 174.090 0.012 0.000 1.404 24 c CA 0.905 57.266 56.329 0.054 0.000 1.651 24 c CB -2.395 40.139 42.510 0.040 0.000 2.495 24 c HN 0.820 9.076 8.230 0.043 0.000 0.606 25 S N 6.981 122.677 115.700 -0.006 0.000 2.498 25 S HA 0.271 4.703 4.470 -0.064 0.000 0.317 25 S C -0.185 174.332 174.600 -0.139 0.000 1.090 25 S CA -1.429 56.726 58.200 -0.076 0.000 1.089 25 S CB 1.661 64.805 63.200 -0.093 0.000 0.997 25 S HN 0.272 8.494 8.310 0.034 0.108 0.470 26 R N 7.448 127.876 120.500 -0.119 0.000 2.148 26 R HA -0.245 4.012 4.340 -0.138 0.000 0.227 26 R C 1.315 177.495 176.300 -0.200 0.000 1.103 26 R CA 2.562 58.578 56.100 -0.139 0.000 0.983 26 R CB -0.070 30.173 30.300 -0.094 0.000 0.874 26 R HN 0.667 8.883 8.270 -0.090 0.000 0.451 27 K N -1.617 118.665 120.400 -0.196 0.000 2.032 27 K HA -0.194 4.018 4.320 -0.180 0.000 0.209 27 K C 1.036 177.420 176.600 -0.360 0.000 1.048 27 K CA 2.412 58.569 56.287 -0.218 0.000 0.927 27 K CB -0.312 32.089 32.500 -0.166 0.000 0.712 27 K HN 0.034 8.161 8.250 -0.161 0.026 0.441 28 T N -5.637 108.608 114.554 -0.516 0.000 3.107 28 T HA -0.015 3.776 4.350 -0.932 0.000 0.249 28 T C 0.425 174.247 174.700 -1.465 0.000 1.096 28 T CA -0.619 60.842 62.100 -1.065 0.000 1.012 28 T CB 0.277 68.527 68.868 -1.030 0.000 0.977 28 T HN -0.193 7.801 8.240 -0.409 0.000 0.527 29 R N -2.604 117.457 120.500 -0.732 0.000 3.951 29 R HA -0.353 3.838 4.340 -0.249 0.000 0.352 29 R C -2.247 173.941 176.300 -0.186 0.000 1.178 29 R CA 1.961 57.810 56.100 -0.418 0.000 0.949 29 R CB -0.820 29.244 30.300 -0.392 0.000 1.452 29 R HN -0.102 7.660 8.270 -0.513 0.200 0.540 30 W N -7.835 113.436 121.300 -0.048 0.000 2.826 30 W HA 0.448 5.271 4.660 -0.005 -0.166 0.410 30 W C -1.756 174.776 176.519 0.023 0.000 1.128 30 W CA -2.875 54.461 57.345 -0.015 0.000 1.176 30 W CB 0.287 29.724 29.460 -0.037 0.000 1.475 30 W HN -0.641 7.139 8.180 -0.583 0.050 0.588 31 c N 2.095 120.983 118.600 0.480 0.000 2.648 31 c HA -0.078 4.778 4.570 0.227 -0.151 0.419 31 c C -0.757 173.615 174.090 0.471 0.000 1.352 31 c CA 1.760 58.290 56.329 0.334 0.000 1.816 31 c CB -1.897 40.744 42.510 0.217 0.000 2.598 31 c HN 0.526 8.959 8.230 0.414 0.045 0.598 32 K N 5.356 125.939 120.400 0.305 0.000 2.375 32 K HA 0.456 5.068 4.320 0.487 0.000 0.249 32 K C -1.707 174.946 176.600 0.089 0.000 0.942 32 K CA -2.091 54.361 56.287 0.274 0.000 0.806 32 K CB 4.402 36.979 32.500 0.129 0.000 1.227 32 K HN 0.699 8.950 8.250 0.187 0.111 0.430 33 Y N 1.879 122.272 120.300 0.154 0.000 2.702 33 Y HA 0.129 4.901 4.550 0.066 -0.182 0.336 33 Y C -0.346 175.599 175.900 0.076 0.000 1.235 33 Y CA -0.555 57.595 58.100 0.083 0.000 1.492 33 Y CB 0.128 38.620 38.460 0.054 0.000 1.308 33 Y HN 0.307 8.874 8.280 0.478 0.000 0.589 34 Q N 2.842 122.695 119.800 0.088 0.000 2.296 34 Q HA 0.055 4.345 4.340 -0.083 0.000 0.262 34 Q C -0.707 175.354 176.000 0.102 0.000 0.981 34 Q CA -0.527 55.284 55.803 0.014 0.000 0.905 34 Q CB 0.971 29.735 28.738 0.044 0.000 1.186 34 Q HN -0.345 8.019 8.270 0.157 0.000 0.399 35 I N 0.000 120.585 120.570 0.025 0.000 0.000 35 I HA 0.000 4.331 4.170 0.269 0.000 0.000 35 I CA 0.000 61.376 61.300 0.126 0.000 0.000 35 I CB 0.000 38.041 38.000 0.068 0.000 0.000 35 I HN 0.000 8.164 8.210 -0.077 0.000 0.000