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 2atg_1_A DATA FIRST_RESID 1 DATA SEQUENCE RRIcRcIcGR GIcRcIcG 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 R N -2.237 118.263 120.500 -0.000 0.000 2.303 2 R HA 0.027 4.367 4.340 -0.000 0.000 0.058 2 R C -1.247 175.053 176.300 -0.000 0.000 0.827 2 R CA 0.927 57.027 56.100 -0.000 0.000 2.966 2 R CB 1.534 31.834 30.300 -0.000 0.000 1.253 2 R HN 0.105 8.275 8.270 -0.000 0.100 0.527 3 I N 2.308 122.878 120.570 -0.000 0.000 2.395 3 I HA 0.127 4.297 4.170 -0.000 0.000 0.289 3 I C -1.996 174.121 176.117 -0.000 0.000 1.023 3 I CA -0.124 61.176 61.300 -0.000 0.000 1.350 3 I CB 1.136 39.136 38.000 -0.000 0.000 1.409 3 I HN -0.511 7.699 8.210 -0.000 0.000 0.507 4 c N 8.590 127.190 118.600 -0.000 0.000 2.516 4 c HA 0.728 5.482 4.570 -0.000 -0.185 0.338 4 c C -0.658 173.432 174.090 -0.000 0.000 1.132 4 c CA -1.203 55.126 56.329 -0.000 0.000 1.310 4 c CB 1.604 44.114 42.510 -0.000 0.000 1.898 4 c HN 0.508 8.738 8.230 -0.000 0.000 0.452 5 R N 2.426 122.926 120.500 -0.000 0.000 2.718 5 R HA 0.212 4.552 4.340 -0.000 0.000 0.307 5 R C -1.677 174.623 176.300 -0.000 0.000 1.244 5 R CA -0.828 55.272 56.100 -0.000 0.000 1.348 5 R CB -0.172 30.128 30.300 -0.000 0.000 1.304 5 R HN 0.757 8.890 8.270 -0.000 0.137 0.663 6 c N -0.268 118.332 118.600 -0.000 0.000 2.576 6 c HA 0.201 4.967 4.570 -0.000 -0.196 0.401 6 c C 0.184 174.274 174.090 -0.000 0.000 1.314 6 c CA -0.376 55.953 56.329 -0.000 0.000 1.855 6 c CB -0.877 41.633 42.510 -0.000 0.000 2.537 6 c HN -0.137 8.093 8.230 -0.000 0.000 0.578 7 I N 5.934 126.504 120.570 -0.000 0.000 2.498 7 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 7 I C -1.511 174.606 176.117 -0.000 0.000 1.032 7 I CA -1.273 60.027 61.300 -0.000 0.000 1.073 7 I CB 2.518 40.518 38.000 -0.000 0.000 1.251 7 I HN 0.788 8.998 8.210 -0.000 0.000 0.426 8 c N 4.657 123.257 118.600 -0.000 0.000 3.082 8 c HA 0.868 5.644 4.570 -0.000 -0.206 0.324 8 c C -0.429 173.661 174.090 -0.000 0.000 1.210 8 c CA -0.664 55.665 56.329 -0.000 0.000 1.366 8 c CB 4.429 46.939 42.510 -0.000 0.000 1.756 8 c HN 0.589 8.819 8.230 -0.000 0.000 0.485 9 G N 1.433 110.233 108.800 -0.000 0.000 2.896 9 G HA2 0.303 4.263 3.960 -0.000 0.000 0.247 9 G HA3 0.303 4.263 3.960 -0.000 0.000 0.247 9 G C -1.781 173.119 174.900 -0.000 0.000 1.187 9 G CA 0.453 45.553 45.100 -0.000 0.000 0.837 9 G HN 0.977 9.168 8.290 -0.000 0.099 0.559 10 R N 1.637 122.137 120.500 -0.000 0.000 4.779 10 R HA 0.044 4.384 4.340 -0.000 0.000 0.217 10 R C -0.592 175.708 176.300 -0.000 0.000 1.934 10 R CA -0.311 55.789 56.100 -0.000 0.000 1.623 10 R CB -1.472 28.828 30.300 -0.000 0.000 1.364 10 R HN 0.296 8.566 8.270 -0.000 0.000 0.799 11 G N -0.040 108.760 108.800 -0.000 0.000 4.373 11 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.195 11 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.195 11 G C -0.984 173.916 174.900 -0.000 0.000 1.377 11 G CA -0.124 44.976 45.100 -0.000 0.000 0.858 11 G HN -0.049 8.146 8.290 -0.000 0.096 0.307 12 I N 2.627 123.197 120.570 -0.000 0.000 2.472 12 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 12 I C -1.211 174.906 176.117 -0.000 0.000 1.016 12 I CA -0.867 60.433 61.300 -0.000 0.000 1.348 12 I CB 0.539 38.539 38.000 -0.000 0.000 1.417 12 I HN -0.245 7.965 8.210 -0.000 0.000 0.521 13 c N 7.426 126.026 118.600 -0.000 0.000 2.924 13 c HA 0.459 5.232 4.570 -0.000 -0.203 0.400 13 c C -1.954 172.136 174.090 -0.000 0.000 1.032 13 c CA -0.455 55.874 56.329 -0.000 0.000 1.236 13 c CB 2.273 44.783 42.510 -0.000 0.000 1.660 13 c HN 0.385 8.615 8.230 -0.000 0.000 0.510 14 R N 7.327 127.827 120.500 -0.000 0.000 2.518 14 R HA 0.270 4.610 4.340 -0.000 0.000 0.287 14 R C -2.810 173.490 176.300 -0.000 0.000 1.135 14 R CA -0.207 55.893 56.100 -0.000 0.000 0.967 14 R CB 2.425 32.725 30.300 -0.000 0.000 1.212 14 R HN 0.945 9.108 8.270 -0.000 0.107 0.422 15 c N 7.364 125.964 118.600 -0.000 0.000 2.285 15 c HA 0.589 5.159 4.570 -0.000 0.000 0.335 15 c C -1.020 173.070 174.090 -0.000 0.000 1.267 15 c CA -1.189 55.140 56.329 -0.000 0.000 1.762 15 c CB 0.399 42.909 42.510 -0.000 0.000 2.365 15 c HN 0.432 8.662 8.230 -0.000 0.000 0.527 16 I N 9.145 129.715 120.570 -0.000 0.000 2.859 16 I HA 0.155 4.325 4.170 -0.000 0.000 0.296 16 I C -1.616 174.501 176.117 -0.000 0.000 1.300 16 I CA -1.650 59.650 61.300 -0.000 0.000 1.020 16 I CB -0.788 37.212 38.000 -0.000 0.000 1.823 16 I HN 0.368 8.662 8.210 -0.000 -0.084 0.599 17 c N 4.586 123.186 118.600 -0.000 0.000 2.369 17 c HA 0.849 5.609 4.570 -0.000 -0.190 0.322 17 c C -0.494 173.596 174.090 -0.000 0.000 1.258 17 c CA -1.515 54.814 56.329 -0.000 0.000 1.487 17 c CB 1.837 44.347 42.510 -0.000 0.000 2.165 17 c HN 0.154 8.384 8.230 -0.000 0.000 0.483 18 G N 0.000 108.800 108.800 -0.000 0.000 0.000 18 G HA2 0.000 3.928 3.960 -0.000 0.000 0.000 18 G HA3 0.000 3.907 3.960 -0.000 0.053 0.000 18 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 18 G HN 0.000 8.290 8.290 -0.000 0.000 0.000