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 1hr8_1_O DATA FIRST_RESID 7 DATA SEQUENCE SIRFFKPATR TLC 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.619 174.600 0.032 0.000 1.055 7 S CA 0.000 58.216 58.200 0.026 0.000 1.107 7 S CB 0.000 63.217 63.200 0.028 0.000 0.593 8 I N -0.572 120.026 120.570 0.046 0.000 4.079 8 I HA 0.415 4.585 4.170 0.000 0.000 0.276 8 I C 1.999 178.163 176.117 0.077 0.000 1.146 8 I CA -0.303 61.029 61.300 0.053 0.000 1.324 8 I CB 0.345 38.376 38.000 0.052 0.000 1.638 8 I HN 0.575 nan 8.210 nan 0.000 0.436 9 R N -1.345 119.227 120.500 0.119 0.000 2.729 9 R HA 0.308 4.648 4.340 0.000 0.000 0.215 9 R C -0.258 176.236 176.300 0.324 0.000 0.970 9 R CA 0.013 56.231 56.100 0.197 0.000 1.196 9 R CB 1.349 31.786 30.300 0.229 0.000 1.670 9 R HN 0.042 nan 8.270 nan 0.000 0.575 10 F N -0.691 119.295 119.950 0.061 0.000 2.953 10 F HA 0.385 4.912 4.527 0.000 0.000 0.360 10 F C -0.008 175.884 175.800 0.152 0.000 1.249 10 F CA -1.598 56.465 58.000 0.104 0.000 1.063 10 F CB 0.278 39.344 39.000 0.110 0.000 1.500 10 F HN -0.320 nan 8.300 nan 0.000 0.517 11 F N 2.071 122.092 119.950 0.118 0.000 1.963 11 F HA -0.089 4.438 4.527 0.000 0.000 0.229 11 F C 0.154 175.971 175.800 0.028 0.000 0.616 11 F CA 0.830 58.868 58.000 0.063 0.000 0.832 11 F CB 0.285 39.389 39.000 0.174 0.000 0.796 11 F HN 0.070 nan 8.300 nan 0.000 0.633 12 K N 3.405 123.590 120.400 -0.359 0.000 2.865 12 K HA 0.293 4.614 4.320 0.000 0.000 0.259 12 K C -2.478 173.985 176.600 -0.229 0.000 1.236 12 K CA -0.958 55.207 56.287 -0.204 0.000 1.024 12 K CB 0.604 33.020 32.500 -0.140 0.000 1.344 12 K HN 0.340 nan 8.250 nan 0.000 0.558 13 P HA 0.591 nan 4.420 nan 0.000 0.283 13 P C -1.007 176.269 177.300 -0.040 0.000 1.271 13 P CA -0.837 62.207 63.100 -0.093 0.000 0.841 13 P CB 1.022 32.706 31.700 -0.026 0.000 1.122 14 A N 0.337 123.138 122.820 -0.032 0.000 2.306 14 A HA 0.671 4.991 4.320 0.000 0.000 0.314 14 A C -0.133 177.450 177.584 -0.003 0.000 1.164 14 A CA -0.181 51.845 52.037 -0.018 0.000 0.822 14 A CB 0.541 19.528 19.000 -0.022 0.000 1.130 14 A HN 0.649 nan 8.150 nan 0.000 0.496 15 T N 1.411 115.966 114.554 0.001 0.000 3.012 15 T HA 0.579 4.929 4.350 0.000 0.000 0.330 15 T C -1.324 173.379 174.700 0.006 0.000 1.321 15 T CA -0.866 61.238 62.100 0.007 0.000 1.067 15 T CB 0.964 69.841 68.868 0.015 0.000 1.235 15 T HN 0.617 nan 8.240 nan 0.000 0.479 16 R N 2.591 123.094 120.500 0.006 0.000 2.532 16 R HA 0.753 5.093 4.340 0.000 0.000 0.295 16 R C -0.443 175.861 176.300 0.007 0.000 0.968 16 R CA -0.623 55.480 56.100 0.005 0.000 0.916 16 R CB 1.593 31.895 30.300 0.003 0.000 1.124 16 R HN 0.826 nan 8.270 nan 0.000 0.463 17 T N 1.936 116.494 114.554 0.006 0.000 2.893 17 T HA 0.290 4.640 4.350 0.000 0.000 0.291 17 T C 0.209 174.912 174.700 0.006 0.000 1.028 17 T CA -0.646 61.459 62.100 0.007 0.000 0.995 17 T CB 1.793 70.667 68.868 0.009 0.000 1.051 17 T HN 0.348 nan 8.240 nan 0.000 0.470 18 L N 2.842 124.068 121.223 0.006 0.000 2.821 18 L HA 0.304 4.645 4.340 0.000 0.000 0.239 18 L C 0.994 177.867 176.870 0.005 0.000 1.391 18 L CA -0.102 54.741 54.840 0.005 0.000 1.231 18 L CB -1.108 40.954 42.059 0.004 0.000 1.598 18 L HN 0.816 nan 8.230 nan 0.000 0.428 19 C N 0.000 119.303 119.300 0.005 0.000 0.000 19 C HA 0.000 4.460 4.460 0.000 0.000 0.000 19 C CA 0.000 59.022 59.018 0.006 0.000 0.000 19 C CB 0.000 27.744 27.740 0.006 0.000 0.000 19 C HN 0.000 nan 8.230 nan 0.000 0.000