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 2b9m_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 -0.950 119.329 120.400 -0.202 0.000 10.883 3 K HA -0.289 4.031 4.320 -0.000 0.000 0.526 3 K C 2.027 178.286 176.600 -0.567 0.000 0.382 3 K CA 2.219 58.295 56.287 -0.351 0.000 1.943 3 K CB -1.789 30.351 32.500 -0.599 0.000 0.766 3 K HN 0.884 nan 8.250 nan 0.000 1.214 4 G N 1.488 109.766 108.800 -0.870 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 1.215 45.801 45.100 -0.856 0.000 0.767 4 G HN 0.510 nan 8.290 nan 0.000 0.552 5 D N -0.424 119.888 120.400 -0.147 0.000 2.312 5 D HA 0.192 4.832 4.640 -0.000 0.000 0.252 5 D C 1.885 178.205 176.300 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 3.577 124.124 120.500 0.079 0.000 2.200 6 R HA -0.018 4.322 4.340 -0.000 0.000 0.208 6 R C 1.164 177.548 176.300 0.140 0.000 1.033 6 R CA 0.323 56.491 56.100 0.113 0.000 1.000 6 R CB -0.218 30.149 30.300 0.112 0.000 0.906 6 R HN 0.383 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 0.078 4.418 4.340 -0.000 0.000 0.225 7 R C -0.564 175.795 176.300 0.098 0.000 1.079 7 R CA 0.489 56.724 56.100 0.224 0.000 1.147 7 R CB -0.148 30.262 30.300 0.183 0.000 1.103 7 R HN 0.230 nan 8.270 nan 0.000 0.499 8 T N -4.177 110.386 114.554 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 60.822 62.100 -0.125 0.000 1.008 8 T CB 2.180 71.001 68.868 -0.078 0.000 1.170 8 T HN -0.074 nan 8.240 nan 0.000 0.509 9 R N 0.065 120.493 120.500 -0.119 0.000 2.073 9 R HA 0.114 4.454 4.340 -0.000 0.000 0.234 9 R C 2.657 178.983 176.300 0.042 0.000 1.134 9 R CA 1.281 57.369 56.100 -0.019 0.000 0.952 9 R CB -0.396 29.881 30.300 -0.039 0.000 0.850 9 R HN 0.510 nan 8.270 nan 0.000 0.433 10 R N -0.864 119.643 120.500 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 57.649 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 0.842 109.675 108.800 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 0.290 45.453 45.100 0.106 0.000 0.784 11 G HN 0.205 nan 8.290 nan 0.000 0.543 12 K N 0.142 120.596 120.400 0.089 0.000 2.148 12 K HA 0.138 4.458 4.320 -0.000 0.000 0.204 12 K C 2.251 178.735 176.600 -0.193 0.000 1.050 12 K CA 0.557 56.845 56.287 0.001 0.000 0.942 12 K CB -0.186 32.475 32.500 0.268 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 1.965 178.116 176.117 0.056 0.000 1.122 13 I CA 0.598 61.947 61.300 0.082 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 2.371 123.621 121.300 -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 1.340 58.644 57.345 -0.069 0.000 1.304 14 W CB -0.249 29.182 29.460 -0.049 0.000 1.166 14 W HN -0.177 nan 8.180 nan 0.000 0.473 15 R N 0.116 120.519 120.500 -0.161 0.000 2.280 15 R HA 0.147 4.487 4.340 -0.000 0.000 0.207 15 R C 1.709 177.803 176.300 -0.344 0.000 1.043 15 R CA 0.820 56.688 56.100 -0.388 0.000 1.006 15 R CB -0.461 29.737 30.300 -0.170 0.000 0.885 15 R HN 0.441 nan 8.270 nan 0.000 0.467 16 G N 0.424 108.989 108.800 -0.392 0.000 2.609 16 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.288 16 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.288 16 G C 0.009 174.470 174.900 -0.731 0.000 1.211 16 G CA 0.369 45.161 45.100 -0.514 0.000 0.963 16 G HN 0.453 nan 8.290 nan 0.000 0.541 17 T N 0.012 114.396 114.554 -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 1.648 63.688 62.100 -0.100 0.000 3.910 17 T CB -1.289 67.538 68.868 -0.069 0.000 0.584 17 T HN 1.015 nan 8.240 nan 0.000 0.203 18 Y N 1.927 122.244 120.300 0.027 0.000 2.289 18 Y HA 0.649 5.199 4.550 0.000 0.000 0.332 18 Y C 1.497 177.420 175.900 0.038 0.000 1.324 18 Y CA -0.035 58.093 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 -0.052 108.882 108.800 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 -0.352 44.804 45.100 0.094 0.000 0.840 19 G HN 0.594 nan 8.290 nan 0.000 0.658 20 K N -0.913 119.413 120.400 -0.123 0.000 2.103 20 K HA 0.103 4.423 4.320 -0.000 0.000 0.204 20 K C 1.715 178.206 176.600 -0.182 0.000 1.052 20 K CA 1.179 57.325 56.287 -0.235 0.000 0.945 20 K CB -0.451 31.788 32.500 -0.436 0.000 0.722 20 K HN 0.499 nan 8.250 nan 0.000 0.443 21 Y N 1.354 121.688 120.300 0.057 0.000 2.540 21 Y HA -0.001 4.549 4.550 -0.000 0.000 0.240 21 Y C 1.191 177.114 175.900 0.038 0.000 1.003 21 Y CA 0.143 58.272 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 -0.101 nan 8.280 nan 0.000 0.471 22 R N 2.862 123.513 120.500 0.253 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 -1.583 54.579 56.100 0.104 0.000 0.968 22 R CB 0.092 30.445 30.300 0.088 0.000 0.974 22 R HN 0.107 nan 8.270 nan 0.000 0.439 23 P HA 0.144 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 -0.496 62.563 63.100 -0.067 0.000 0.770 23 P CB 0.555 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 0.933 177.150 176.300 -0.138 0.000 1.080 24 R CA 1.308 57.297 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