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 1rbc_1_S DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHADS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.291 56.287 0.006 0.000 0.838 1 K CB 0.000 32.504 32.500 0.006 0.000 1.064 2 E N 1.703 121.909 120.200 0.010 0.000 2.167 2 E HA 0.216 4.571 4.350 0.009 0.000 0.284 2 E C -0.341 176.271 176.600 0.020 0.000 1.016 2 E CA -0.259 56.149 56.400 0.014 0.000 0.817 2 E CB 0.762 30.469 29.700 0.012 0.000 1.080 2 E HN 0.541 nan 8.360 nan 0.000 0.397 3 T N 1.134 115.702 114.554 0.023 0.000 2.766 3 T HA 0.236 4.591 4.350 0.009 0.000 0.295 3 T C 1.229 175.953 174.700 0.040 0.000 1.024 3 T CA -0.071 62.045 62.100 0.027 0.000 1.018 3 T CB 1.474 70.357 68.868 0.025 0.000 1.002 3 T HN 0.460 nan 8.240 nan 0.000 0.532 4 A N 0.865 123.711 122.820 0.042 0.000 1.969 4 A HA 0.261 4.586 4.320 0.009 0.000 0.218 4 A C 2.598 180.238 177.584 0.093 0.000 1.169 4 A CA 1.478 53.552 52.037 0.062 0.000 0.635 4 A CB -1.414 17.614 19.000 0.048 0.000 0.810 4 A HN 1.187 nan 8.150 nan 0.000 0.445 5 A N -0.093 122.767 122.820 0.067 0.000 1.897 5 A HA 0.244 4.570 4.320 0.009 0.000 0.215 5 A C 2.479 180.140 177.584 0.129 0.000 1.181 5 A CA 1.757 53.843 52.037 0.082 0.000 0.620 5 A CB -0.932 18.089 19.000 0.035 0.000 0.821 5 A HN 0.964 nan 8.150 nan 0.000 0.443 6 A N -0.071 122.801 122.820 0.087 0.000 1.902 6 A HA -0.178 4.148 4.320 0.009 0.000 0.217 6 A C 2.143 179.773 177.584 0.077 0.000 1.181 6 A CA 2.003 54.084 52.037 0.073 0.000 0.623 6 A CB -0.454 18.571 19.000 0.043 0.000 0.818 6 A HN 0.543 nan 8.150 nan 0.000 0.443 7 K N -1.466 118.981 120.400 0.078 0.000 2.057 7 K HA -0.161 4.165 4.320 0.009 0.000 0.207 7 K C 1.832 178.479 176.600 0.078 0.000 1.049 7 K CA 1.592 57.912 56.287 0.054 0.000 0.931 7 K CB -0.345 32.187 32.500 0.054 0.000 0.714 7 K HN 0.411 nan 8.250 nan 0.000 0.440 8 F N 2.305 122.279 119.950 0.041 0.000 2.126 8 F HA -0.214 4.315 4.527 0.003 0.000 0.299 8 F C 1.771 177.624 175.800 0.087 0.000 1.096 8 F CA 1.917 59.991 58.000 0.122 0.000 1.255 8 F CB 0.010 39.087 39.000 0.129 0.000 0.997 8 F HN 0.154 nan 8.300 nan 0.000 0.479 9 E N -0.103 120.217 120.200 0.199 0.000 2.047 9 E HA -0.239 4.117 4.350 0.009 0.000 0.191 9 E C 2.312 178.879 176.600 -0.055 0.000 0.987 9 E CA 1.144 57.594 56.400 0.082 0.000 0.799 9 E CB -0.359 29.419 29.700 0.130 0.000 0.752 9 E HN 0.399 nan 8.360 nan 0.000 0.449 10 R N 1.094 121.561 120.500 -0.054 0.000 2.081 10 R HA -0.181 4.164 4.340 0.009 0.000 0.235 10 R C 2.086 178.277 176.300 -0.181 0.000 1.131 10 R CA 1.610 57.657 56.100 -0.088 0.000 0.960 10 R CB 0.063 30.326 30.300 -0.062 0.000 0.856 10 R HN 0.223 nan 8.270 nan 0.000 0.436 11 Q N -1.602 118.011 119.800 -0.312 0.000 2.269 11 Q HA -0.060 4.286 4.340 0.009 0.000 0.201 11 Q C 0.879 176.456 176.000 -0.705 0.000 0.946 11 Q CA 0.752 56.236 55.803 -0.531 0.000 0.877 11 Q CB 0.480 28.756 28.738 -0.770 0.000 0.963 11 Q HN 0.579 nan 8.270 nan 0.000 0.472 12 H N -1.740 117.116 119.070 -0.356 0.000 3.440 12 H HA 0.374 4.933 4.556 0.006 0.000 0.259 12 H C -0.143 175.013 175.328 -0.287 0.000 1.120 12 H CA 0.136 55.932 56.048 -0.419 0.000 1.191 12 H CB 0.844 30.097 29.762 -0.848 0.000 1.537 12 H HN 0.027 nan 8.280 nan 0.000 0.547 13 A N 1.336 124.087 122.820 -0.115 0.000 2.274 13 A HA 0.374 4.699 4.320 0.009 0.000 0.309 13 A C -0.647 176.925 177.584 -0.021 0.000 1.226 13 A CA -0.219 51.803 52.037 -0.026 0.000 0.853 13 A CB 0.514 19.529 19.000 0.026 0.000 1.146 13 A HN 0.135 nan 8.150 nan 0.000 0.518 14 D N 1.968 122.366 120.400 -0.004 0.000 2.552 14 D HA 0.326 4.972 4.640 0.009 0.000 0.285 14 D C -0.013 176.290 176.300 0.006 0.000 1.206 14 D CA -0.033 53.963 54.000 -0.005 0.000 0.826 14 D CB 0.379 41.173 40.800 -0.011 0.000 1.179 14 D HN 0.322 nan 8.370 nan 0.000 0.508 15 S N 0.000 115.707 115.700 0.011 0.000 0.000 15 S HA 0.000 4.476 4.470 0.009 0.000 0.000 15 S CA 0.000 58.209 58.200 0.016 0.000 0.000 15 S CB 0.000 63.213 63.200 0.022 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000