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 1d5q_1_A DATA FIRST_RESID 1 DATA SEQUENCE cNLARcQLSc KSLGLKGGcQ GSFcTcG 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 c HA 0.000 4.541 4.570 -0.048 0.000 0.325 1 c C 0.000 174.079 174.090 -0.019 0.000 1.270 1 c CA 0.000 56.315 56.329 -0.023 0.000 1.963 1 c CB 0.000 42.506 42.510 -0.007 0.000 2.134 2 N N 3.653 122.336 118.700 -0.029 0.000 2.455 2 N HA 0.130 4.862 4.740 -0.014 0.000 0.280 2 N C 0.041 175.538 175.510 -0.021 0.000 1.055 2 N CA -0.209 52.829 53.050 -0.021 0.000 0.961 2 N CB 1.558 40.031 38.487 -0.023 0.000 1.121 2 N HN -0.132 8.222 8.380 -0.043 0.000 0.476 3 L N 7.346 128.562 121.223 -0.012 0.000 2.027 3 L HA -0.154 4.181 4.340 -0.010 0.000 0.206 3 L C 0.979 177.841 176.870 -0.012 0.000 1.074 3 L CA 3.086 57.920 54.840 -0.009 0.000 0.745 3 L CB 0.112 42.169 42.059 -0.004 0.000 0.898 3 L HN 0.715 8.940 8.230 -0.009 0.000 0.433 4 A N -1.812 121.001 122.820 -0.011 0.000 1.883 4 A HA -0.277 4.153 4.320 -0.010 -0.116 0.217 4 A C 2.587 180.161 177.584 -0.016 0.000 1.186 4 A CA 3.018 55.048 52.037 -0.012 0.000 0.624 4 A CB -0.844 18.150 19.000 -0.010 0.000 0.822 4 A HN -0.169 8.018 8.150 -0.010 -0.042 0.444 5 R N -1.989 118.499 120.500 -0.021 0.000 2.075 5 R HA -0.210 4.116 4.340 -0.024 0.000 0.232 5 R C 2.052 178.332 176.300 -0.035 0.000 1.126 5 R CA 2.967 59.051 56.100 -0.028 0.000 0.963 5 R CB -0.232 30.048 30.300 -0.032 0.000 0.858 5 R HN 0.140 8.793 8.270 -0.020 -0.395 0.435 6 c N 1.349 119.926 118.600 -0.038 0.000 2.429 6 c HA -0.207 4.325 4.570 -0.063 0.000 0.277 6 c C 2.309 176.381 174.090 -0.029 0.000 1.262 6 c CA 2.335 58.636 56.329 -0.046 0.000 1.733 6 c CB -1.952 40.532 42.510 -0.044 0.000 2.010 6 c HN 0.160 8.260 8.230 -0.034 0.109 0.483 7 Q N 0.048 119.837 119.800 -0.019 0.000 2.119 7 Q HA -0.376 3.959 4.340 -0.009 0.000 0.201 7 Q C 2.666 178.659 176.000 -0.013 0.000 0.972 7 Q CA 3.122 58.918 55.803 -0.012 0.000 0.847 7 Q CB -0.218 28.515 28.738 -0.008 0.000 0.903 7 Q HN 0.480 8.625 8.270 -0.019 0.114 0.433 8 L N -0.073 121.141 121.223 -0.016 0.000 2.046 8 L HA -0.412 3.921 4.340 -0.011 0.000 0.208 8 L C 1.695 178.555 176.870 -0.017 0.000 1.077 8 L CA 3.217 58.049 54.840 -0.015 0.000 0.747 8 L CB -0.128 41.922 42.059 -0.016 0.000 0.896 8 L HN -0.071 8.069 8.230 -0.018 0.079 0.432 9 S N -0.930 114.756 115.700 -0.024 0.000 2.368 9 S HA -0.355 4.102 4.470 -0.023 0.000 0.225 9 S C 2.302 176.891 174.600 -0.017 0.000 1.030 9 S CA 3.791 61.976 58.200 -0.026 0.000 0.999 9 S CB -0.034 63.141 63.200 -0.042 0.000 0.844 9 S HN -0.423 7.870 8.310 -0.028 0.000 0.459 10 c N 0.892 119.483 118.600 -0.015 0.000 2.457 10 c HA -0.119 4.450 4.570 -0.003 0.000 0.278 10 c C 2.462 176.550 174.090 -0.003 0.000 1.309 10 c CA 2.283 58.608 56.329 -0.005 0.000 1.735 10 c CB -1.790 40.719 42.510 -0.002 0.000 1.992 10 c HN -0.158 8.061 8.230 -0.018 0.000 0.493 11 K N 1.125 121.522 120.400 -0.005 0.000 2.057 11 K HA -0.337 3.982 4.320 -0.002 0.000 0.207 11 K C 2.228 178.826 176.600 -0.004 0.000 1.049 11 K CA 3.212 59.497 56.287 -0.004 0.000 0.931 11 K CB -0.220 32.277 32.500 -0.005 0.000 0.714 11 K HN 0.526 8.581 8.250 -0.008 0.191 0.440 12 S N -1.053 114.643 115.700 -0.006 0.000 2.383 12 S HA -0.221 4.247 4.470 -0.004 0.000 0.229 12 S C 1.842 176.440 174.600 -0.003 0.000 1.030 12 S CA 2.918 61.115 58.200 -0.005 0.000 1.002 12 S CB -0.201 62.995 63.200 -0.007 0.000 0.829 12 S HN -0.504 7.801 8.310 -0.008 0.000 0.467 13 L N -1.462 119.760 121.223 -0.002 0.000 2.179 13 L HA -0.053 4.288 4.340 0.001 0.000 0.208 13 L C 0.537 177.408 176.870 0.002 0.000 1.096 13 L CA 0.939 55.780 54.840 0.001 0.000 0.779 13 L CB 0.763 42.824 42.059 0.003 0.000 0.922 13 L HN -0.774 7.352 8.230 -0.003 0.102 0.443 14 G N -2.396 106.405 108.800 0.002 0.000 2.309 14 G HA2 -0.310 3.709 3.960 0.001 0.000 0.183 14 G HA3 -0.310 3.652 3.960 0.003 0.000 0.183 14 G C -1.075 173.827 174.900 0.004 0.000 1.063 14 G CA -0.339 44.763 45.100 0.002 0.000 0.768 14 G HN -0.239 7.920 8.290 0.001 0.131 0.490 15 L N -3.147 118.079 121.223 0.004 0.000 2.397 15 L HA 0.278 4.621 4.340 0.006 0.000 0.251 15 L C -1.960 174.913 176.870 0.006 0.000 1.064 15 L CA -1.475 53.368 54.840 0.006 0.000 0.859 15 L CB 4.362 46.427 42.059 0.010 0.000 1.468 15 L HN -0.020 8.102 8.230 0.003 0.110 0.411 16 K N -1.209 119.195 120.400 0.008 0.000 2.218 16 K HA 0.136 4.459 4.320 0.005 0.000 0.276 16 K C -0.063 176.543 176.600 0.010 0.000 1.022 16 K CA -0.907 55.385 56.287 0.007 0.000 0.946 16 K CB 0.815 33.320 32.500 0.008 0.000 1.000 16 K HN 0.258 8.513 8.250 0.009 0.000 0.468 17 G N 0.034 108.838 108.800 0.006 0.000 2.370 17 G HA2 0.494 4.623 3.960 0.012 0.000 0.317 17 G HA3 0.494 4.453 3.960 -0.001 0.000 0.317 17 G C -1.462 173.444 174.900 0.011 0.000 1.162 17 G CA -1.330 43.773 45.100 0.006 0.000 0.922 17 G HN 0.212 8.504 8.290 0.004 0.000 0.454 18 G N 2.919 111.732 108.800 0.022 0.000 2.530 18 G HA2 0.419 4.390 3.960 0.019 0.000 0.316 18 G HA3 0.419 4.398 3.960 0.031 0.000 0.316 18 G C -1.845 173.079 174.900 0.039 0.000 1.298 18 G CA -1.275 43.841 45.100 0.027 0.000 0.948 18 G HN 0.457 8.765 8.290 0.029 0.000 0.486 19 c N 3.938 122.557 118.600 0.032 0.000 2.285 19 c HA 0.518 5.290 4.570 0.049 -0.173 0.335 19 c C -0.095 174.031 174.090 0.060 0.000 1.267 19 c CA -0.523 55.831 56.329 0.041 0.000 1.762 19 c CB -0.210 42.311 42.510 0.018 0.000 2.365 19 c HN 0.678 8.921 8.230 0.023 0.000 0.527 20 Q N 6.365 126.224 119.800 0.099 0.000 2.425 20 Q HA 0.166 4.541 4.340 0.059 0.000 0.254 20 Q C 0.702 176.758 176.000 0.093 0.000 1.032 20 Q CA -0.782 55.074 55.803 0.087 0.000 0.798 20 Q CB 0.974 29.766 28.738 0.091 0.000 1.210 20 Q HN 0.485 8.840 8.270 0.142 0.000 0.491 21 G N 6.955 115.792 108.800 0.062 0.000 3.274 21 G HA2 -0.460 3.524 3.960 0.040 0.000 0.313 21 G HA3 -0.460 3.536 3.960 0.059 0.000 0.313 21 G C -0.305 174.634 174.900 0.064 0.000 1.295 21 G CA 1.393 46.526 45.100 0.056 0.000 1.004 21 G HN 0.422 8.740 8.290 0.047 0.000 0.614 22 S N 3.433 119.190 115.700 0.095 0.000 2.846 22 S HA 0.205 4.791 4.470 0.047 -0.088 0.249 22 S C -1.451 173.221 174.600 0.121 0.000 1.028 22 S CA -0.852 57.397 58.200 0.081 0.000 1.043 22 S CB 1.228 64.470 63.200 0.070 0.000 0.990 22 S HN 0.068 8.450 8.310 0.120 0.000 0.564 23 F N 1.891 121.841 119.950 -0.000 0.000 2.480 23 F HA 0.181 4.708 4.527 -0.000 0.000 0.329 23 F C -2.425 173.375 175.800 -0.000 0.000 1.091 23 F CA -0.457 57.543 58.000 -0.000 0.000 0.972 23 F CB 3.611 42.611 39.000 -0.000 0.000 1.150 23 F HN -0.473 7.860 8.300 0.235 0.109 0.467 24 c N 8.212 126.530 118.600 -0.469 0.000 2.281 24 c HA 0.500 5.041 4.570 -0.049 0.000 0.325 24 c C -1.574 172.472 174.090 -0.073 0.000 1.282 24 c CA -1.513 54.696 56.329 -0.200 0.000 1.640 24 c CB -0.098 42.267 42.510 -0.242 0.000 2.288 24 c HN 0.460 7.974 8.230 -1.193 0.000 0.507 25 T N 7.421 122.031 114.554 0.094 0.000 2.906 25 T HA 0.382 4.826 4.350 0.156 0.000 0.295 25 T C -1.622 173.120 174.700 0.070 0.000 1.061 25 T CA -0.911 61.276 62.100 0.146 0.000 1.000 25 T CB 3.246 72.246 68.868 0.221 0.000 1.103 25 T HN 0.535 8.822 8.240 0.078 0.000 0.486 26 c N 3.738 122.374 118.600 0.060 0.000 2.355 26 c HA 1.040 5.828 4.570 0.027 -0.201 0.332 26 c C 0.082 174.193 174.090 0.035 0.000 1.255 26 c CA -1.361 54.989 56.329 0.035 0.000 1.792 26 c CB 1.764 44.289 42.510 0.025 0.000 2.300 26 c HN 0.534 8.809 8.230 0.076 0.000 0.515 27 G N 0.000 108.815 108.800 0.026 0.000 5.446 27 G HA2 0.000 nan 3.960 nan 0.000 0.244 27 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 27 G CA 0.000 45.113 45.100 0.022 0.000 0.502 27 G HN 0.000 8.191 8.290 0.022 0.112 0.925