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 1n36_1_V DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.792 174.900 -0.180 0.000 0.946 2 G CA 0.000 45.023 45.100 -0.129 0.000 0.502 3 K N -0.917 119.347 120.400 -0.227 0.000 1.715 3 K HA 0.033 4.353 4.320 0.000 0.000 0.119 3 K C 1.371 177.759 176.600 -0.353 0.000 2.136 3 K CA 0.805 56.866 56.287 -0.377 0.000 0.984 3 K CB -0.051 32.044 32.500 -0.675 0.000 2.256 3 K HN 0.324 nan 8.250 nan 0.000 0.370 4 G N 0.098 108.764 108.800 -0.223 0.000 3.104 4 G HA2 0.013 3.973 3.960 0.000 0.000 0.237 4 G HA3 0.013 3.973 3.960 0.000 0.000 0.237 4 G C 0.132 174.998 174.900 -0.057 0.000 1.035 4 G CA -0.030 45.004 45.100 -0.110 0.000 0.844 4 G HN -0.045 nan 8.290 nan 0.000 0.531 5 D N 1.399 121.746 120.400 -0.088 0.000 2.540 5 D HA 0.114 4.754 4.640 0.000 0.000 0.237 5 D C 1.581 177.817 176.300 -0.107 0.000 1.181 5 D CA -0.075 53.865 54.000 -0.101 0.000 1.119 5 D CB 0.255 40.982 40.800 -0.121 0.000 1.119 5 D HN 0.222 nan 8.370 nan 0.000 0.498 6 R N 0.878 121.342 120.500 -0.061 0.000 2.178 6 R HA -0.216 4.124 4.340 0.000 0.000 0.257 6 R C 1.086 177.295 176.300 -0.153 0.000 1.163 6 R CA 1.240 57.317 56.100 -0.039 0.000 0.981 6 R CB -0.168 30.132 30.300 0.001 0.000 0.878 6 R HN 0.371 nan 8.270 nan 0.000 0.454 7 R N 1.160 121.475 120.500 -0.308 0.000 4.071 7 R HA 0.208 4.548 4.340 0.000 0.000 0.220 7 R C -0.979 174.786 176.300 -0.890 0.000 1.614 7 R CA 0.036 55.627 56.100 -0.849 0.000 1.505 7 R CB 0.516 30.360 30.300 -0.759 0.000 1.384 7 R HN -0.148 nan 8.270 nan 0.000 0.758 8 T N -0.515 113.717 114.554 -0.535 0.000 2.718 8 T HA 0.196 4.546 4.350 0.000 0.000 0.306 8 T C 0.129 174.760 174.700 -0.116 0.000 1.485 8 T CA -0.950 60.983 62.100 -0.279 0.000 0.997 8 T CB 1.886 70.648 68.868 -0.177 0.000 1.504 8 T HN 0.204 nan 8.240 nan 0.000 0.497 9 R N 0.684 121.156 120.500 -0.047 0.000 2.092 9 R HA 0.055 4.395 4.340 0.000 0.000 0.226 9 R C 2.106 178.399 176.300 -0.012 0.000 1.140 9 R CA 1.691 57.782 56.100 -0.016 0.000 0.910 9 R CB -0.439 29.859 30.300 -0.005 0.000 0.822 9 R HN 0.427 nan 8.270 nan 0.000 0.433 10 R N -0.210 120.287 120.500 -0.005 0.000 2.303 10 R HA 0.031 4.371 4.340 0.000 0.000 0.225 10 R C 1.991 178.329 176.300 0.063 0.000 1.114 10 R CA 1.094 57.213 56.100 0.031 0.000 1.007 10 R CB -0.932 29.372 30.300 0.007 0.000 0.861 10 R HN 0.461 nan 8.270 nan 0.000 0.471 11 G N 0.990 109.796 108.800 0.011 0.000 2.434 11 G HA2 -0.210 3.750 3.960 0.000 0.000 0.214 11 G HA3 -0.210 3.750 3.960 0.000 0.000 0.214 11 G C 1.145 176.102 174.900 0.095 0.000 1.202 11 G CA 0.329 45.447 45.100 0.030 0.000 0.788 11 G HN 0.128 nan 8.290 nan 0.000 0.539 12 K N 0.034 120.453 120.400 0.032 0.000 2.459 12 K HA 0.274 4.594 4.320 0.000 0.000 0.193 12 K C 1.908 178.517 176.600 0.013 0.000 1.030 12 K CA 0.013 56.315 56.287 0.026 0.000 1.026 12 K CB 0.158 32.650 32.500 -0.012 0.000 0.809 12 K HN 0.394 nan 8.250 nan 0.000 0.504 13 I N -0.692 119.902 120.570 0.040 0.000 3.603 13 I HA -0.088 4.082 4.170 0.000 0.000 0.297 13 I C 1.523 177.711 176.117 0.117 0.000 1.269 13 I CA 0.133 61.459 61.300 0.043 0.000 1.361 13 I CB 0.244 38.264 38.000 0.033 0.000 1.063 13 I HN 0.172 nan 8.210 nan 0.000 0.448 14 W N 1.037 122.323 121.300 -0.024 0.000 2.916 14 W HA 0.017 4.677 4.660 0.000 0.000 0.289 14 W C 2.371 178.887 176.519 -0.006 0.000 1.036 14 W CA 0.597 57.933 57.345 -0.015 0.000 1.776 14 W CB -0.486 28.962 29.460 -0.020 0.000 1.176 14 W HN -0.227 nan 8.180 nan 0.000 0.534 15 R N 1.117 121.636 120.500 0.032 0.000 2.244 15 R HA -0.031 4.309 4.340 0.000 0.000 0.252 15 R C 1.033 177.224 176.300 -0.181 0.000 1.177 15 R CA 1.629 57.601 56.100 -0.212 0.000 1.004 15 R CB -1.086 29.238 30.300 0.039 0.000 0.873 15 R HN 0.400 nan 8.270 nan 0.000 0.469 16 G N -0.123 108.631 108.800 -0.076 0.000 2.531 16 G HA2 -0.225 3.735 3.960 0.000 0.000 0.283 16 G HA3 -0.225 3.735 3.960 0.000 0.000 0.283 16 G C -0.427 174.491 174.900 0.030 0.000 1.068 16 G CA 0.392 45.472 45.100 -0.033 0.000 1.273 16 G HN 0.406 nan 8.290 nan 0.000 0.532 17 T N -0.610 113.983 114.554 0.065 0.000 2.645 17 T HA 0.709 5.059 4.350 0.000 0.000 0.300 17 T C -1.325 173.478 174.700 0.171 0.000 1.210 17 T CA -0.766 61.423 62.100 0.148 0.000 1.034 17 T CB 1.551 70.477 68.868 0.097 0.000 1.537 17 T HN 0.372 nan 8.240 nan 0.000 0.492 18 Y N -0.656 119.668 120.300 0.039 0.000 2.512 18 Y HA 0.754 5.304 4.550 0.000 0.000 0.348 18 Y C 0.603 176.539 175.900 0.061 0.000 0.990 18 Y CA -0.094 58.035 58.100 0.048 0.000 1.033 18 Y CB 2.419 40.896 38.460 0.028 0.000 1.259 18 Y HN 1.066 nan 8.280 nan 0.000 0.461 19 G N 1.362 110.252 108.800 0.150 0.000 2.677 19 G HA2 0.153 4.113 3.960 0.000 0.000 0.283 19 G HA3 0.153 4.113 3.960 0.000 0.000 0.283 19 G C -0.064 174.857 174.900 0.034 0.000 1.221 19 G CA -0.675 44.497 45.100 0.121 0.000 0.851 19 G HN 0.465 nan 8.290 nan 0.000 0.504 20 K N -1.033 119.311 120.400 -0.094 0.000 2.002 20 K HA -0.060 4.260 4.320 0.000 0.000 0.209 20 K C 2.269 178.653 176.600 -0.360 0.000 1.048 20 K CA 2.084 58.177 56.287 -0.323 0.000 0.930 20 K CB -0.364 31.763 32.500 -0.622 0.000 0.714 20 K HN 0.484 nan 8.250 nan 0.000 0.438 21 Y N -0.113 120.178 120.300 -0.016 0.000 2.373 21 Y HA 0.009 4.559 4.550 0.000 0.000 0.293 21 Y C 1.007 176.863 175.900 -0.073 0.000 1.129 21 Y CA 0.233 58.313 58.100 -0.033 0.000 1.226 21 Y CB -0.215 38.226 38.460 -0.031 0.000 1.000 21 Y HN -0.112 nan 8.280 nan 0.000 0.549 22 R N 3.177 123.704 120.500 0.045 0.000 2.204 22 R HA 0.309 4.649 4.340 0.000 0.000 0.341 22 R C -2.907 173.282 176.300 -0.186 0.000 1.035 22 R CA -2.702 53.280 56.100 -0.196 0.000 0.887 22 R CB 0.116 30.177 30.300 -0.398 0.000 1.114 22 R HN 0.063 nan 8.270 nan 0.000 0.473 23 P HA 0.394 nan 4.420 nan 0.000 0.307 23 P C -0.470 177.003 177.300 0.288 0.000 1.307 23 P CA -0.503 62.659 63.100 0.102 0.000 0.814 23 P CB 1.582 33.311 31.700 0.049 0.000 1.311 24 R N -0.877 119.776 120.500 0.255 0.000 2.146 24 R HA 0.315 4.655 4.340 0.000 0.000 0.206 24 R C 0.598 176.976 176.300 0.130 0.000 1.049 24 R CA 0.690 56.929 56.100 0.233 0.000 1.029 24 R CB -0.504 29.864 30.300 0.114 0.000 0.949 24 R HN 0.479 nan 8.270 nan 0.000 0.471 25 K N 0.000 120.451 120.400 0.085 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.320 56.287 0.054 0.000 0.838 25 K CB 0.000 32.528 32.500 0.047 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543