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 1dmc_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPCQKCTSGC KCATKEECSK TCTKPCSCCP K 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 P HA 0.131 4.551 4.420 -0.000 0.000 0.275 2 P C 0.176 177.476 177.300 -0.000 0.000 1.227 2 P CA -0.828 62.272 63.100 -0.000 0.000 0.781 2 P CB 0.311 32.011 31.700 -0.000 0.000 0.906 3 C N 1.962 121.262 119.300 -0.000 0.000 2.876 3 C HA -0.023 4.437 4.460 -0.000 0.000 0.276 3 C C 1.684 176.674 174.990 -0.000 0.000 1.582 3 C CA -1.027 57.992 59.018 -0.000 0.000 2.061 3 C CB -0.562 27.178 27.740 -0.000 0.000 2.044 3 C HN 0.067 8.297 8.230 -0.000 0.000 0.647 4 Q N 0.459 120.259 119.800 -0.000 0.000 2.291 4 Q HA -0.091 4.249 4.340 -0.000 0.000 0.211 4 Q C -0.300 175.700 176.000 -0.000 0.000 0.925 4 Q CA 1.368 57.172 55.803 -0.000 0.000 0.949 4 Q CB -0.521 28.217 28.738 -0.000 0.000 1.015 4 Q HN 0.363 8.633 8.270 -0.000 0.000 0.477 5 K N -3.432 116.968 120.400 -0.000 0.000 2.603 5 K HA 0.156 4.476 4.320 -0.000 0.000 0.195 5 K C -1.191 175.409 176.600 -0.000 0.000 1.213 5 K CA 0.164 56.451 56.287 -0.000 0.000 1.084 5 K CB 1.250 33.750 32.500 -0.000 0.000 0.981 5 K HN -0.164 7.977 8.250 -0.000 0.109 0.577 6 C N -1.511 117.789 119.300 -0.000 0.000 3.097 6 C HA 0.286 4.831 4.460 -0.000 -0.085 0.335 6 C C 0.742 175.732 174.990 -0.000 0.000 1.283 6 C CA -0.341 58.677 59.018 -0.000 0.000 1.778 6 C CB 0.406 28.146 27.740 -0.000 0.000 2.365 6 C HN -0.281 7.949 8.230 -0.000 0.000 0.627 7 T N 3.033 117.587 114.554 -0.000 0.000 2.413 7 T HA -0.347 4.003 4.350 -0.000 0.000 0.244 7 T C 1.504 176.204 174.700 -0.000 0.000 1.300 7 T CA 3.051 65.151 62.100 -0.000 0.000 1.251 7 T CB -0.398 68.470 68.868 -0.000 0.000 0.865 7 T HN -0.035 8.205 8.240 -0.000 0.000 0.395 8 S N 0.759 116.459 115.700 -0.000 0.000 2.763 8 S HA -0.033 4.437 4.470 -0.000 0.000 0.237 8 S C -0.688 173.912 174.600 -0.000 0.000 0.966 8 S CA 0.087 58.287 58.200 -0.000 0.000 1.017 8 S CB -1.369 61.831 63.200 -0.000 0.000 0.780 8 S HN -0.093 8.217 8.310 -0.000 0.000 0.476 9 G N -0.410 108.390 108.800 -0.000 0.000 5.102 9 G HA2 0.048 4.008 3.960 -0.000 0.000 0.212 9 G HA3 0.048 4.008 3.960 -0.000 0.000 0.212 9 G C -2.103 172.797 174.900 -0.000 0.000 0.832 9 G CA 0.193 45.293 45.100 -0.000 0.000 0.718 9 G HN -0.873 7.240 8.290 -0.000 0.177 0.506 10 C N 2.019 121.319 119.300 -0.000 0.000 2.551 10 C HA -0.124 4.336 4.460 -0.000 0.000 0.378 10 C C 0.439 175.429 174.990 -0.000 0.000 1.101 10 C CA -0.219 58.799 59.018 -0.000 0.000 1.360 10 C CB -2.617 25.123 27.740 -0.000 0.000 1.895 10 C HN 0.403 8.633 8.230 -0.000 0.000 0.540 11 K N 4.963 125.363 120.400 -0.000 0.000 2.505 11 K HA 0.042 4.362 4.320 -0.000 0.000 0.192 11 K C -0.626 175.975 176.600 -0.000 0.000 1.025 11 K CA -0.316 55.971 56.287 -0.000 0.000 1.086 11 K CB -0.546 31.954 32.500 -0.000 0.000 0.840 11 K HN -0.086 8.155 8.250 -0.000 0.009 0.514 12 C N -0.171 119.129 119.300 -0.000 0.000 2.373 12 C HA 0.090 4.550 4.460 -0.000 0.000 0.354 12 C C 0.058 175.048 174.990 -0.000 0.000 1.249 12 C CA -0.478 58.540 59.018 -0.000 0.000 1.784 12 C CB -1.309 26.431 27.740 -0.000 0.000 2.408 12 C HN -0.454 7.691 8.230 -0.000 0.085 0.542 13 A N 6.589 129.409 122.820 -0.000 0.000 2.108 13 A HA 0.192 4.512 4.320 -0.000 0.000 0.206 13 A C -1.002 176.582 177.584 -0.000 0.000 1.212 13 A CA 0.940 52.977 52.037 -0.000 0.000 0.843 13 A CB 0.900 19.900 19.000 -0.000 0.000 0.902 13 A HN 0.709 8.859 8.150 -0.000 0.000 0.477 14 T N -1.456 113.098 114.554 -0.000 0.000 2.883 14 T HA 0.264 4.614 4.350 -0.000 0.000 0.296 14 T C -0.313 174.387 174.700 -0.000 0.000 1.117 14 T CA -1.470 60.630 62.100 -0.000 0.000 1.006 14 T CB 2.404 71.272 68.868 -0.000 0.000 1.191 14 T HN -1.047 7.193 8.240 -0.000 0.000 0.508 15 K N 2.529 122.929 120.400 -0.000 0.000 2.515 15 K HA -0.259 4.061 4.320 -0.000 0.000 0.196 15 K C 1.935 178.535 176.600 -0.000 0.000 1.038 15 K CA 2.303 58.590 56.287 -0.000 0.000 0.967 15 K CB -0.068 32.432 32.500 -0.000 0.000 0.780 15 K HN 0.451 8.701 8.250 -0.000 0.000 0.483 16 E N -0.355 119.845 120.200 -0.000 0.000 2.208 16 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 16 E C 0.635 177.235 176.600 -0.000 0.000 0.988 16 E CA 2.276 58.676 56.400 -0.000 0.000 0.828 16 E CB -0.627 29.073 29.700 -0.000 0.000 0.763 16 E HN 0.247 8.532 8.360 -0.000 0.076 0.478 17 E N -1.942 118.258 120.200 -0.000 0.000 2.201 17 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 17 E C 1.272 177.872 176.600 -0.000 0.000 0.957 17 E CA 1.325 57.725 56.400 -0.000 0.000 0.858 17 E CB 0.980 30.680 29.700 -0.000 0.000 0.816 17 E HN -0.339 7.889 8.360 -0.000 0.132 0.475 18 C N 1.064 120.364 119.300 -0.000 0.000 2.429 18 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 18 C C 1.642 176.632 174.990 -0.000 0.000 1.262 18 C CA 2.496 61.514 59.018 -0.000 0.000 1.733 18 C CB -1.670 26.070 27.740 -0.000 0.000 2.010 18 C HN 0.213 8.443 8.230 -0.000 0.000 0.483 19 S N -1.798 113.902 115.700 -0.000 0.000 2.603 19 S HA -0.116 4.452 4.470 -0.000 -0.098 0.229 19 S C 0.680 175.280 174.600 -0.000 0.000 0.972 19 S CA 1.642 59.842 58.200 -0.000 0.000 0.935 19 S CB -0.321 62.879 63.200 -0.000 0.000 0.769 19 S HN -0.231 7.963 8.310 -0.000 0.115 0.536 20 K N -0.983 119.417 120.400 -0.000 0.000 2.244 20 K HA 0.050 4.370 4.320 -0.000 0.000 0.200 20 K C 1.349 177.949 176.600 -0.000 0.000 1.052 20 K CA 2.165 58.452 56.287 -0.000 0.000 0.980 20 K CB 0.637 33.137 32.500 -0.000 0.000 0.838 20 K HN -0.515 7.508 8.250 -0.000 0.227 0.481 21 T N -1.347 113.207 114.554 -0.000 0.000 3.015 21 T HA 0.112 4.462 4.350 -0.000 0.000 0.250 21 T C 0.243 174.943 174.700 -0.000 0.000 1.057 21 T CA 0.424 62.524 62.100 -0.000 0.000 1.066 21 T CB 1.421 70.289 68.868 -0.000 0.000 0.959 21 T HN -0.394 7.846 8.240 -0.000 0.000 0.488 22 C N -1.451 117.849 119.300 -0.000 0.000 3.017 22 C HA 0.192 4.652 4.460 -0.000 0.000 0.380 22 C C -0.398 174.592 174.990 -0.000 0.000 1.583 22 C CA -1.988 57.030 59.018 -0.000 0.000 1.616 22 C CB 3.048 30.788 27.740 -0.000 0.000 2.145 22 C HN -0.102 8.128 8.230 -0.000 0.000 0.466 23 T N -1.280 113.274 114.554 -0.000 0.000 2.975 23 T HA 0.223 4.573 4.350 -0.000 0.000 0.261 23 T C -0.432 174.268 174.700 -0.000 0.000 0.984 23 T CA 0.738 62.838 62.100 -0.000 0.000 0.911 23 T CB 0.746 69.614 68.868 -0.000 0.000 1.127 23 T HN 0.390 8.630 8.240 -0.000 0.000 0.514 24 K N -0.003 120.397 120.400 -0.000 0.000 2.614 24 K HA 0.412 4.732 4.320 -0.000 0.000 0.293 24 K C -2.889 173.711 176.600 -0.000 0.000 1.045 24 K CA -1.914 54.373 56.287 -0.000 0.000 0.880 24 K CB 2.110 34.610 32.500 -0.000 0.000 1.552 24 K HN -0.718 7.532 8.250 -0.000 0.000 0.404 25 P HA 0.160 4.580 4.420 -0.000 0.000 0.268 25 P C -0.963 176.337 177.300 -0.000 0.000 1.485 25 P CA -0.592 62.508 63.100 -0.000 0.000 1.102 25 P CB -1.273 30.427 31.700 -0.000 0.000 1.501 26 C N 3.933 123.233 119.300 -0.000 0.000 2.987 26 C HA -0.152 4.308 4.460 -0.000 0.000 0.252 26 C C 1.049 176.039 174.990 -0.000 0.000 1.445 26 C CA 0.707 59.725 59.018 -0.000 0.000 1.776 26 C CB 0.177 27.917 27.740 -0.000 0.000 2.014 26 C HN -0.272 7.958 8.230 -0.000 0.000 0.640 27 S N 1.270 116.970 115.700 -0.000 0.000 2.803 27 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 27 S C -0.476 174.124 174.600 -0.000 0.000 0.953 27 S CA 1.408 59.608 58.200 -0.000 0.000 0.983 27 S CB -0.469 62.730 63.200 -0.000 0.000 0.784 27 S HN 0.247 8.572 8.310 -0.000 -0.015 0.498 28 C N -5.275 114.025 119.300 -0.000 0.000 4.717 28 C HA 0.177 4.637 4.460 -0.000 0.000 0.495 28 C C 0.564 175.554 174.990 -0.000 0.000 1.530 28 C CA -1.200 57.818 59.018 -0.000 0.000 2.309 28 C CB 0.580 28.320 27.740 -0.000 0.000 3.351 28 C HN -0.218 7.896 8.230 -0.000 0.116 0.587 29 C N 1.338 120.638 119.300 -0.000 0.000 2.754 29 C HA 0.209 4.669 4.460 -0.000 0.000 0.236 29 C C -0.681 174.309 174.990 -0.000 0.000 2.290 29 C CA -0.862 58.156 59.018 -0.000 0.000 1.739 29 C CB -1.934 25.806 27.740 -0.000 0.000 1.895 29 C HN -0.127 8.103 8.230 -0.000 0.000 0.571 30 P HA 0.017 4.437 4.420 -0.000 0.000 0.277 30 P C -2.200 175.100 177.300 -0.000 0.000 1.276 30 P CA -0.061 63.039 63.100 -0.000 0.000 0.788 30 P CB 1.001 32.701 31.700 -0.000 0.000 1.114 31 K N 0.000 120.400 120.400 -0.000 0.000 2.780 31 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 31 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 31 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 31 K HN 0.000 8.250 8.250 -0.000 0.000 0.543