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 6rlx_1_D DATA FIRST_RESID -2 DATA SEQUENCE SWMEEVIKLC GRELVRAQIA ICGMS 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.575 174.600 -0.042 0.000 1.055 -2 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 -2 S CB 0.000 63.110 63.200 -0.150 0.000 0.593 -1 W N 0.702 122.002 121.300 -0.000 0.000 2.364 -1 W HA -0.055 4.605 4.660 -0.000 0.000 0.281 -1 W C 1.297 177.816 176.519 -0.000 0.000 1.219 -1 W CA 1.265 58.610 57.345 -0.000 0.000 1.220 -1 W CB -1.111 28.349 29.460 -0.000 0.000 1.127 -1 W HN 0.524 nan 8.180 nan 0.000 0.556 0 M N 1.075 120.163 119.600 -0.853 0.000 2.374 0 M HA -0.103 4.377 4.480 0.000 0.000 0.264 0 M C 1.454 177.550 176.300 -0.339 0.000 1.067 0 M CA 1.425 56.223 55.300 -0.836 0.000 1.103 0 M CB -0.851 31.233 32.600 -0.859 0.000 1.402 0 M HN -0.048 nan 8.290 nan 0.000 0.444 1 E N 0.597 120.670 120.200 -0.211 0.000 2.502 1 E HA 0.023 4.373 4.350 0.000 0.000 0.194 1 E C 0.358 176.928 176.600 -0.050 0.000 1.062 1 E CA 0.036 56.369 56.400 -0.111 0.000 0.867 1 E CB -0.280 29.372 29.700 -0.081 0.000 0.888 1 E HN 0.569 nan 8.360 nan 0.000 0.510 2 E N 1.586 121.775 120.200 -0.019 0.000 2.452 2 E HA 0.073 4.423 4.350 0.000 0.000 0.261 2 E C -0.041 176.568 176.600 0.014 0.000 0.987 2 E CA -0.222 56.194 56.400 0.026 0.000 0.926 2 E CB 0.773 30.523 29.700 0.084 0.000 0.934 2 E HN -0.081 nan 8.360 nan 0.000 0.452 3 V N 3.940 123.863 119.914 0.014 0.000 2.644 3 V HA 0.625 4.745 4.120 0.000 0.000 0.295 3 V C 0.003 176.110 176.094 0.021 0.000 1.053 3 V CA -0.516 61.790 62.300 0.010 0.000 0.987 3 V CB 0.922 32.747 31.823 0.003 0.000 1.006 3 V HN 0.633 nan 8.190 nan 0.000 0.472 4 I N 0.848 121.430 120.570 0.020 0.000 2.934 4 I HA 0.729 4.899 4.170 0.000 0.000 0.306 4 I C -0.755 175.372 176.117 0.016 0.000 1.110 4 I CA -1.094 60.220 61.300 0.023 0.000 1.019 4 I CB 2.391 40.412 38.000 0.034 0.000 1.227 4 I HN 0.804 nan 8.210 nan 0.000 0.434 5 K N 5.648 126.057 120.400 0.015 0.000 2.675 5 K HA 0.650 4.970 4.320 0.000 0.000 0.224 5 K C -2.247 174.360 176.600 0.012 0.000 1.003 5 K CA -0.424 55.870 56.287 0.011 0.000 1.034 5 K CB 0.995 33.501 32.500 0.009 0.000 1.218 5 K HN 0.805 nan 8.250 nan 0.000 0.507 6 L N 2.694 123.925 121.223 0.013 0.000 2.393 6 L HA 0.663 5.003 4.340 0.000 0.000 0.260 6 L C -0.947 175.929 176.870 0.011 0.000 1.002 6 L CA -1.076 53.772 54.840 0.013 0.000 0.818 6 L CB 2.357 44.426 42.059 0.016 0.000 1.369 6 L HN 0.619 nan 8.230 nan 0.000 0.412 7 C N 0.103 119.408 119.300 0.010 0.000 2.971 7 C HA 0.870 5.330 4.460 0.000 0.000 0.310 7 C C 1.083 176.078 174.990 0.008 0.000 1.285 7 C CA 0.034 59.057 59.018 0.008 0.000 1.593 7 C CB 0.972 28.716 27.740 0.007 0.000 2.076 7 C HN 1.111 nan 8.230 nan 0.000 0.472 8 G N 1.480 110.284 108.800 0.007 0.000 2.652 8 G HA2 -0.355 3.605 3.960 0.000 0.000 0.318 8 G HA3 -0.355 3.605 3.960 0.000 0.000 0.318 8 G C 1.174 176.078 174.900 0.008 0.000 1.295 8 G CA 1.148 46.252 45.100 0.007 0.000 0.999 8 G HN 0.992 nan 8.290 nan 0.000 0.548 9 R N 0.904 121.408 120.500 0.007 0.000 2.105 9 R HA -0.083 4.257 4.340 0.000 0.000 0.239 9 R C 2.599 178.904 176.300 0.008 0.000 1.135 9 R CA 2.268 58.372 56.100 0.007 0.000 0.967 9 R CB -0.378 29.925 30.300 0.005 0.000 0.861 9 R HN 0.775 nan 8.270 nan 0.000 0.442 10 E N 0.170 120.375 120.200 0.009 0.000 2.150 10 E HA -0.192 4.158 4.350 0.000 0.000 0.193 10 E C 1.880 178.488 176.600 0.014 0.000 0.985 10 E CA 0.844 57.250 56.400 0.010 0.000 0.814 10 E CB -0.061 29.646 29.700 0.010 0.000 0.752 10 E HN 0.206 nan 8.360 nan 0.000 0.466 11 L N 0.667 121.899 121.223 0.014 0.000 2.056 11 L HA -0.138 4.203 4.340 0.000 0.000 0.207 11 L C 2.167 179.048 176.870 0.018 0.000 1.078 11 L CA 1.332 56.182 54.840 0.017 0.000 0.749 11 L CB -0.323 41.745 42.059 0.014 0.000 0.901 11 L HN -0.069 nan 8.230 nan 0.000 0.433 12 V N 0.331 120.253 119.914 0.014 0.000 2.287 12 V HA -0.287 3.833 4.120 0.000 0.000 0.248 12 V C 2.814 178.918 176.094 0.015 0.000 1.053 12 V CA 1.946 64.255 62.300 0.014 0.000 1.027 12 V CB -0.843 30.986 31.823 0.011 0.000 0.646 12 V HN 0.454 nan 8.190 nan 0.000 0.447 13 R N 0.318 120.826 120.500 0.013 0.000 2.096 13 R HA -0.101 4.239 4.340 0.000 0.000 0.235 13 R C 2.383 178.693 176.300 0.017 0.000 1.127 13 R CA 1.560 57.667 56.100 0.012 0.000 0.968 13 R CB -1.044 29.261 30.300 0.008 0.000 0.861 13 R HN 0.557 nan 8.270 nan 0.000 0.440 14 A N 1.172 124.006 122.820 0.023 0.000 1.902 14 A HA -0.234 4.086 4.320 0.000 0.000 0.217 14 A C 2.229 179.841 177.584 0.046 0.000 1.181 14 A CA 1.561 53.619 52.037 0.036 0.000 0.623 14 A CB -0.399 18.625 19.000 0.041 0.000 0.818 14 A HN 0.271 nan 8.150 nan 0.000 0.443 15 Q N 0.172 119.995 119.800 0.039 0.000 2.084 15 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 15 Q C 1.729 177.753 176.000 0.041 0.000 0.978 15 Q CA 1.983 57.812 55.803 0.043 0.000 0.844 15 Q CB -0.459 28.298 28.738 0.032 0.000 0.898 15 Q HN 0.688 nan 8.270 nan 0.000 0.426 16 I N 0.068 120.654 120.570 0.027 0.000 2.226 16 I HA -0.255 3.915 4.170 0.000 0.000 0.245 16 I C 2.227 178.353 176.117 0.015 0.000 1.100 16 I CA 0.946 62.257 61.300 0.019 0.000 1.374 16 I CB -0.494 37.512 38.000 0.010 0.000 1.057 16 I HN 0.334 nan 8.210 nan 0.000 0.413 17 A N 1.098 123.925 122.820 0.013 0.000 1.898 17 A HA -0.148 4.172 4.320 0.000 0.000 0.216 17 A C 2.269 179.852 177.584 -0.001 0.000 1.181 17 A CA 1.326 53.359 52.037 -0.008 0.000 0.620 17 A CB -0.775 18.219 19.000 -0.010 0.000 0.819 17 A HN 0.355 nan 8.150 nan 0.000 0.442 18 I N -0.358 120.251 120.570 0.065 0.000 2.208 18 I HA -0.357 3.813 4.170 0.000 0.000 0.245 18 I C 2.333 178.533 176.117 0.137 0.000 1.097 18 I CA 1.292 62.688 61.300 0.160 0.000 1.363 18 I CB -0.459 37.678 38.000 0.228 0.000 1.051 18 I HN 0.373 nan 8.210 nan 0.000 0.413 19 C N 0.710 120.059 119.300 0.083 0.000 2.446 19 C HA 0.006 4.466 4.460 0.000 0.000 0.279 19 C C 2.802 177.814 174.990 0.036 0.000 1.366 19 C CA 0.774 59.833 59.018 0.068 0.000 1.763 19 C CB -1.665 26.103 27.740 0.047 0.000 1.929 19 C HN 0.671 nan 8.230 nan 0.000 0.509 20 G N 0.115 108.917 108.800 0.005 0.000 2.572 20 G HA2 -0.114 3.846 3.960 0.000 0.000 0.216 20 G HA3 -0.114 3.846 3.960 0.000 0.000 0.216 20 G C 1.486 176.352 174.900 -0.056 0.000 1.133 20 G CA 0.701 45.787 45.100 -0.023 0.000 0.791 20 G HN 0.557 nan 8.290 nan 0.000 0.538 21 M N -0.244 119.299 119.600 -0.094 0.000 2.486 21 M HA 0.504 4.984 4.480 0.000 0.000 0.264 21 M C 0.861 177.104 176.300 -0.095 0.000 1.125 21 M CA 1.502 56.668 55.300 -0.224 0.000 1.144 21 M CB 0.434 32.733 32.600 -0.502 0.000 1.353 21 M HN 0.332 nan 8.290 nan 0.000 0.466 22 S N 0.000 115.751 115.700 0.084 0.000 0.000 22 S HA 0.000 4.470 4.470 0.000 0.000 0.000 22 S CA 0.000 58.327 58.200 0.212 0.000 0.000 22 S CB 0.000 nan 63.200 nan 0.000 0.000 22 S HN 0.000 nan 8.310 nan 0.000 0.000