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 2b9o_1_U 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 0.000 174.765 174.900 -0.225 0.000 0.946 2 G CA 0.000 45.022 45.100 -0.131 0.000 0.502 3 K N -0.951 119.328 120.400 -0.202 0.000 10.883 3 K HA -0.289 4.031 4.320 -0.000 0.000 0.526 3 K C 2.027 178.287 176.600 -0.567 0.000 0.382 3 K CA 2.217 58.294 56.287 -0.351 0.000 1.943 3 K CB -1.790 30.351 32.500 -0.599 0.000 0.766 3 K HN 0.885 nan 8.250 nan 0.000 1.214 4 G N 1.490 109.768 108.800 -0.871 0.000 2.440 4 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 4 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 4 G C 0.353 175.116 174.900 -0.228 0.000 1.154 4 G CA 1.217 45.803 45.100 -0.856 0.000 0.767 4 G HN 0.510 nan 8.290 nan 0.000 0.552 5 D N -0.426 119.886 120.400 -0.147 0.000 2.312 5 D HA 0.193 4.833 4.640 -0.000 0.000 0.252 5 D C 1.884 178.204 176.300 0.033 0.000 1.150 5 D CA -0.567 53.414 54.000 -0.032 0.000 0.870 5 D CB 0.737 41.511 40.800 -0.044 0.000 1.153 5 D HN 0.346 nan 8.370 nan 0.000 0.457 6 R N 3.572 124.119 120.500 0.079 0.000 2.200 6 R HA -0.017 4.323 4.340 -0.000 0.000 0.208 6 R C 1.161 177.545 176.300 0.140 0.000 1.033 6 R CA 0.319 56.487 56.100 0.113 0.000 1.000 6 R CB -0.216 30.151 30.300 0.112 0.000 0.906 6 R HN 0.382 nan 8.270 nan 0.000 0.462 7 R N 1.758 122.338 120.500 0.133 0.000 2.391 7 R HA 0.079 4.419 4.340 -0.000 0.000 0.225 7 R C -0.566 175.793 176.300 0.098 0.000 1.079 7 R CA 0.485 56.719 56.100 0.224 0.000 1.147 7 R CB -0.146 30.263 30.300 0.183 0.000 1.103 7 R HN 0.229 nan 8.270 nan 0.000 0.499 8 T N -4.176 110.387 114.554 0.015 0.000 2.901 8 T HA 0.408 4.758 4.350 -0.000 0.000 0.293 8 T C 0.461 175.114 174.700 -0.079 0.000 1.084 8 T CA -1.203 60.823 62.100 -0.125 0.000 1.008 8 T CB 2.180 71.002 68.868 -0.078 0.000 1.170 8 T HN -0.074 nan 8.240 nan 0.000 0.509 9 R N 0.068 120.496 120.500 -0.119 0.000 2.073 9 R HA 0.113 4.453 4.340 -0.000 0.000 0.234 9 R C 2.657 178.983 176.300 0.043 0.000 1.134 9 R CA 1.283 57.371 56.100 -0.019 0.000 0.952 9 R CB -0.397 29.880 30.300 -0.038 0.000 0.850 9 R HN 0.510 nan 8.270 nan 0.000 0.433 10 R N -0.865 119.642 120.500 0.013 0.000 2.105 10 R HA -0.040 4.300 4.340 -0.000 0.000 0.239 10 R C 2.140 178.480 176.300 0.067 0.000 1.135 10 R CA 1.531 57.650 56.100 0.031 0.000 0.967 10 R CB -0.811 29.482 30.300 -0.012 0.000 0.861 10 R HN 0.413 nan 8.270 nan 0.000 0.442 11 G N 0.841 109.674 108.800 0.055 0.000 2.448 11 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 11 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 11 G C 1.495 176.468 174.900 0.121 0.000 1.135 11 G CA 0.288 45.452 45.100 0.106 0.000 0.784 11 G HN 0.205 nan 8.290 nan 0.000 0.543 12 K N 0.140 120.593 120.400 0.089 0.000 2.148 12 K HA 0.139 4.459 4.320 -0.000 0.000 0.204 12 K C 2.250 178.734 176.600 -0.193 0.000 1.050 12 K CA 0.552 56.840 56.287 0.001 0.000 0.942 12 K CB -0.185 32.477 32.500 0.269 0.000 0.724 12 K HN 0.409 nan 8.250 nan 0.000 0.446 13 I N -1.552 119.049 120.570 0.051 0.000 2.406 13 I HA -0.155 4.015 4.170 -0.000 0.000 0.249 13 I C 1.964 178.115 176.117 0.056 0.000 1.122 13 I CA 0.597 61.946 61.300 0.081 0.000 1.431 13 I CB -0.221 37.868 38.000 0.149 0.000 1.087 13 I HN 0.246 nan 8.210 nan 0.000 0.424 14 W N 2.372 123.622 121.300 -0.084 0.000 2.381 14 W HA -0.137 4.523 4.660 -0.000 0.000 0.321 14 W C 2.586 179.047 176.519 -0.097 0.000 1.196 14 W CA 1.341 58.645 57.345 -0.069 0.000 1.304 14 W CB -0.248 29.183 29.460 -0.049 0.000 1.166 14 W HN -0.177 nan 8.180 nan 0.000 0.473 15 R N 0.111 120.515 120.500 -0.161 0.000 2.280 15 R HA 0.148 4.488 4.340 -0.000 0.000 0.207 15 R C 1.708 177.802 176.300 -0.344 0.000 1.043 15 R CA 0.820 56.688 56.100 -0.388 0.000 1.006 15 R CB -0.460 29.738 30.300 -0.171 0.000 0.885 15 R HN 0.440 nan 8.270 nan 0.000 0.467 16 G N 0.423 108.988 108.800 -0.393 0.000 2.559 16 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.282 16 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.282 16 G C 0.007 174.469 174.900 -0.730 0.000 1.177 16 G CA 0.365 45.157 45.100 -0.513 0.000 0.960 16 G HN 0.453 nan 8.290 nan 0.000 0.540 17 T N 0.007 114.391 114.554 -0.283 0.000 2.452 17 T HA -0.063 4.287 4.350 -0.000 0.000 0.437 17 T C 0.398 175.031 174.700 -0.113 0.000 1.090 17 T CA 1.649 63.689 62.100 -0.099 0.000 3.910 17 T CB -1.290 67.537 68.868 -0.069 0.000 0.584 17 T HN 1.017 nan 8.240 nan 0.000 0.203 18 Y N 1.929 122.245 120.300 0.027 0.000 2.289 18 Y HA 0.650 5.200 4.550 0.000 0.000 0.332 18 Y C 1.496 177.419 175.900 0.038 0.000 1.324 18 Y CA -0.037 58.092 58.100 0.047 0.000 1.478 18 Y CB 0.600 39.090 38.460 0.050 0.000 1.378 18 Y HN 0.726 nan 8.280 nan 0.000 0.558 19 G N -0.051 108.883 108.800 0.223 0.000 3.356 19 G HA2 0.197 4.157 3.960 -0.000 0.000 0.178 19 G HA3 0.197 4.157 3.960 -0.000 0.000 0.178 19 G C 0.411 175.327 174.900 0.027 0.000 1.175 19 G CA -0.353 44.803 45.100 0.094 0.000 0.840 19 G HN 0.594 nan 8.290 nan 0.000 0.658 20 K N -0.914 119.411 120.400 -0.124 0.000 2.103 20 K HA 0.102 4.422 4.320 -0.000 0.000 0.204 20 K C 1.715 178.206 176.600 -0.181 0.000 1.052 20 K CA 1.178 57.325 56.287 -0.235 0.000 0.945 20 K CB -0.451 31.787 32.500 -0.436 0.000 0.722 20 K HN 0.499 nan 8.250 nan 0.000 0.443 21 Y N 1.355 121.689 120.300 0.057 0.000 2.540 21 Y HA -0.002 4.548 4.550 -0.000 0.000 0.240 21 Y C 1.192 177.115 175.900 0.038 0.000 1.003 21 Y CA 0.145 58.274 58.100 0.048 0.000 1.018 21 Y CB -0.261 38.235 38.460 0.059 0.000 1.043 21 Y HN -0.100 nan 8.280 nan 0.000 0.471 22 R N 2.862 123.513 120.500 0.252 0.000 2.351 22 R HA 0.143 4.483 4.340 -0.000 0.000 0.318 22 R C -2.680 173.630 176.300 0.017 0.000 1.055 22 R CA -1.581 54.581 56.100 0.104 0.000 0.968 22 R CB 0.091 30.444 30.300 0.088 0.000 0.974 22 R HN 0.107 nan 8.270 nan 0.000 0.439 23 P HA 0.145 nan 4.420 nan 0.000 0.286 23 P C -0.105 177.092 177.300 -0.171 0.000 1.293 23 P CA -0.498 62.562 63.100 -0.067 0.000 0.770 23 P CB 0.556 32.233 31.700 -0.038 0.000 1.206 24 R N -0.749 119.661 120.500 -0.150 0.000 2.237 24 R HA 0.013 4.353 4.340 -0.000 0.000 0.219 24 R C 0.934 177.151 176.300 -0.138 0.000 1.080 24 R CA 1.309 57.299 56.100 -0.184 0.000 0.995 24 R CB 0.051 30.290 30.300 -0.101 0.000 0.875 24 R HN 0.243 nan 8.270 nan 0.000 0.462 25 K N 0.000 120.343 120.400 -0.095 0.000 2.780 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 25 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 25 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543