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 2mrb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPNCSCAAG DSCTCANSCT CKACKCTSCK 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 D N 4.457 124.857 120.400 -0.000 0.000 2.456 2 D HA 0.485 5.125 4.640 -0.000 0.000 0.219 2 D C -0.555 175.745 176.300 -0.000 0.000 1.126 2 D CA -2.306 51.694 54.000 -0.000 0.000 0.890 2 D CB 1.334 42.134 40.800 -0.000 0.000 1.025 2 D HN -0.008 8.362 8.370 -0.000 0.000 0.511 3 P HA -0.008 4.412 4.420 -0.000 0.000 0.209 3 P C -0.005 177.295 177.300 -0.000 0.000 1.201 3 P CA 1.121 64.221 63.100 -0.000 0.000 0.911 3 P CB 0.957 32.657 31.700 -0.000 0.000 0.758 4 N N -3.576 115.124 118.700 -0.000 0.000 2.503 4 N HA 0.071 4.811 4.740 -0.000 0.000 0.210 4 N C -1.284 174.226 175.510 -0.000 0.000 1.077 4 N CA 0.502 53.552 53.050 -0.000 0.000 0.855 4 N CB 1.619 40.105 38.487 -0.000 0.000 1.323 4 N HN 0.199 8.579 8.380 -0.000 0.000 0.452 5 C N -1.774 117.526 119.300 -0.000 0.000 3.135 5 C HA 0.290 4.750 4.460 -0.000 0.000 0.428 5 C C -1.519 173.471 174.990 -0.000 0.000 0.972 5 C CA -0.292 58.726 59.018 -0.000 0.000 1.218 5 C CB 0.958 28.698 27.740 -0.000 0.000 1.595 5 C HN -0.411 7.819 8.230 -0.000 0.000 0.576 6 S N 5.285 120.985 115.700 -0.000 0.000 2.457 6 S HA 0.139 4.609 4.470 -0.000 0.000 0.237 6 S C -0.540 174.060 174.600 -0.000 0.000 1.213 6 S CA -0.583 57.617 58.200 -0.000 0.000 1.218 6 S CB -1.693 61.507 63.200 -0.000 0.000 0.922 6 S HN 0.455 8.878 8.310 -0.000 -0.113 0.488 7 C N 2.280 121.580 119.300 -0.000 0.000 2.303 7 C HA 0.393 4.853 4.460 -0.000 0.000 0.326 7 C C -0.227 174.763 174.990 -0.000 0.000 1.285 7 C CA -0.321 58.697 59.018 -0.000 0.000 1.675 7 C CB 0.141 27.881 27.740 -0.000 0.000 2.289 7 C HN -0.338 7.837 8.230 -0.000 0.056 0.512 8 A N 5.838 128.658 122.820 -0.000 0.000 2.509 8 A HA -0.025 4.295 4.320 -0.000 0.000 0.157 8 A C -1.477 176.107 177.584 -0.000 0.000 1.886 8 A CA 0.670 52.707 52.037 -0.000 0.000 1.223 8 A CB 1.002 20.002 19.000 -0.000 0.000 1.330 8 A HN 0.796 8.946 8.150 -0.000 0.000 0.381 9 A N -0.845 121.975 122.820 -0.000 0.000 1.563 9 A HA -0.234 4.086 4.320 -0.000 0.000 0.268 9 A C 0.327 177.911 177.584 -0.000 0.000 1.078 9 A CA 0.441 52.477 52.037 -0.000 0.000 0.560 9 A CB -0.571 18.429 19.000 -0.000 0.000 1.588 9 A HN -0.219 7.931 8.150 -0.000 0.000 0.222 10 G N 1.616 110.416 108.800 -0.000 0.000 2.475 10 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.209 10 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.209 10 G C -0.169 174.731 174.900 -0.000 0.000 1.127 10 G CA 0.774 45.874 45.100 -0.000 0.000 0.681 10 G HN 0.740 9.030 8.290 -0.000 0.000 0.517 11 D N 2.241 122.641 120.400 -0.000 0.000 2.363 11 D HA 0.049 4.689 4.640 -0.000 0.000 0.240 11 D C -0.286 176.014 176.300 -0.000 0.000 1.236 11 D CA 0.098 54.098 54.000 -0.000 0.000 0.927 11 D CB 0.592 41.392 40.800 -0.000 0.000 1.150 11 D HN -0.251 8.058 8.370 -0.000 0.060 0.458 12 S N 0.869 116.569 115.700 -0.000 0.000 2.528 12 S HA 0.213 4.683 4.470 -0.000 0.000 0.303 12 S C -0.253 174.347 174.600 -0.000 0.000 1.123 12 S CA -0.654 57.546 58.200 -0.000 0.000 1.138 12 S CB -0.490 62.710 63.200 -0.000 0.000 0.984 12 S HN 0.175 8.485 8.310 -0.000 0.000 0.474 13 C N 4.721 124.021 119.300 -0.000 0.000 2.657 13 C HA 0.197 4.657 4.460 -0.000 0.000 0.404 13 C C 0.465 175.455 174.990 -0.000 0.000 1.291 13 C CA -0.342 58.676 59.018 -0.000 0.000 2.218 13 C CB 1.058 28.798 27.740 -0.000 0.000 2.687 13 C HN 0.241 8.471 8.230 -0.000 0.000 0.634 14 T N -0.187 114.367 114.554 -0.000 0.000 3.149 14 T HA 0.143 4.493 4.350 -0.000 0.000 0.373 14 T C -0.150 174.550 174.700 -0.000 0.000 1.364 14 T CA -0.679 61.421 62.100 -0.000 0.000 1.110 14 T CB -1.060 67.808 68.868 -0.000 0.000 1.127 14 T HN 0.268 8.508 8.240 -0.000 0.000 0.576 15 C N 2.808 122.108 119.300 -0.000 0.000 2.849 15 C HA 0.366 4.826 4.460 -0.000 0.000 0.271 15 C C 0.001 174.991 174.990 -0.000 0.000 1.519 15 C CA -0.416 58.602 59.018 -0.000 0.000 1.783 15 C CB -1.543 26.197 27.740 -0.000 0.000 2.869 15 C HN 0.669 8.899 8.230 -0.000 0.000 0.527 16 A N -0.363 122.457 122.820 -0.000 0.000 2.192 16 A HA 0.047 4.367 4.320 -0.000 0.000 0.208 16 A C 0.303 177.887 177.584 -0.000 0.000 1.220 16 A CA 0.966 53.003 52.037 -0.000 0.000 0.900 16 A CB 0.049 19.049 19.000 -0.000 0.000 0.937 16 A HN -0.111 7.978 8.150 -0.000 0.061 0.487 17 N N -1.797 116.903 118.700 -0.000 0.000 2.324 17 N HA -0.035 4.705 4.740 -0.000 0.000 0.192 17 N C 0.057 175.567 175.510 -0.000 0.000 1.046 17 N CA 1.051 54.101 53.050 -0.000 0.000 0.898 17 N CB 0.555 39.042 38.487 -0.000 0.000 1.079 17 N HN 0.062 8.442 8.380 -0.000 0.000 0.456 18 S N -0.645 115.055 115.700 -0.000 0.000 2.653 18 S HA 0.147 4.617 4.470 -0.000 0.000 0.268 18 S C -1.356 173.244 174.600 -0.000 0.000 1.153 18 S CA 0.184 58.384 58.200 -0.000 0.000 1.036 18 S CB 0.906 64.106 63.200 -0.000 0.000 1.103 18 S HN 0.032 8.342 8.310 -0.000 0.000 0.466 19 C N 6.772 126.072 119.300 -0.000 0.000 2.689 19 C HA 0.149 4.609 4.460 -0.000 0.000 0.409 19 C C 1.113 176.103 174.990 -0.000 0.000 1.293 19 C CA 0.617 59.635 59.018 -0.000 0.000 2.136 19 C CB 0.872 28.612 27.740 -0.000 0.000 2.719 19 C HN 0.299 8.529 8.230 -0.000 0.000 0.644 20 T N -0.367 114.187 114.554 -0.000 0.000 3.057 20 T HA 0.069 4.419 4.350 -0.000 0.000 0.254 20 T C 0.285 174.985 174.700 -0.000 0.000 0.965 20 T CA -0.126 61.974 62.100 -0.000 0.000 0.978 20 T CB 0.550 69.418 68.868 -0.000 0.000 1.169 20 T HN 0.354 8.594 8.240 -0.000 0.000 0.489 21 C N 4.509 123.809 119.300 -0.000 0.000 2.431 21 C HA -0.072 4.615 4.460 -0.000 -0.227 0.397 21 C C 1.796 176.786 174.990 -0.000 0.000 1.436 21 C CA -0.545 58.473 59.018 -0.000 0.000 1.596 21 C CB -0.210 27.530 27.740 -0.000 0.000 2.550 21 C HN 0.140 8.370 8.230 -0.000 0.000 0.596 22 K N 4.916 125.316 120.400 -0.000 0.000 2.361 22 K HA -0.116 4.204 4.320 -0.000 0.000 0.196 22 K C -0.127 176.473 176.600 -0.000 0.000 1.039 22 K CA 1.415 57.702 56.287 -0.000 0.000 1.001 22 K CB 0.794 33.294 32.500 -0.000 0.000 0.795 22 K HN 0.604 8.786 8.250 -0.000 0.068 0.495 23 A N -1.335 121.485 122.820 -0.000 0.000 3.365 23 A HA 0.200 4.520 4.320 -0.000 0.000 0.258 23 A C -1.218 176.366 177.584 -0.000 0.000 0.964 23 A CA -0.950 51.087 52.037 -0.000 0.000 0.988 23 A CB 0.198 19.198 19.000 -0.000 0.000 1.193 23 A HN 0.197 8.168 8.150 -0.000 0.179 0.508 24 C N 1.299 120.599 119.300 -0.000 0.000 2.652 24 C HA -0.092 4.368 4.460 -0.000 0.000 0.412 24 C C 0.305 175.295 174.990 -0.000 0.000 1.294 24 C CA 0.917 59.935 59.018 -0.000 0.000 2.127 24 C CB 0.364 28.104 27.740 -0.000 0.000 2.691 24 C HN 0.233 8.463 8.230 -0.000 0.000 0.615 25 K N 5.479 125.879 120.400 -0.000 0.000 2.501 25 K HA 0.168 4.488 4.320 -0.000 0.000 0.204 25 K C -0.607 175.993 176.600 -0.000 0.000 1.067 25 K CA -0.818 55.469 56.287 -0.000 0.000 1.060 25 K CB 0.192 32.692 32.500 -0.000 0.000 0.873 25 K HN 0.249 8.499 8.250 -0.000 0.000 0.540 26 C N 0.120 119.420 119.300 -0.000 0.000 2.652 26 C HA -0.005 4.455 4.460 -0.000 0.000 0.412 26 C C 1.778 176.768 174.990 -0.000 0.000 1.294 26 C CA 0.312 59.330 59.018 -0.000 0.000 2.127 26 C CB 1.424 29.164 27.740 -0.000 0.000 2.691 26 C HN -0.422 7.756 8.230 -0.000 0.052 0.615 27 T N -1.350 113.204 114.554 -0.000 0.000 3.098 27 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 27 T C 0.754 175.454 174.700 -0.000 0.000 1.145 27 T CA 1.991 64.091 62.100 -0.000 0.000 1.092 27 T CB -0.183 68.685 68.868 -0.000 0.000 0.908 27 T HN 0.198 8.438 8.240 -0.000 0.000 0.526 28 S N 0.658 116.358 115.700 -0.000 0.000 2.548 28 S HA 0.168 4.638 4.470 -0.000 0.000 0.215 28 S C -0.162 174.438 174.600 -0.000 0.000 0.976 28 S CA 0.512 58.712 58.200 -0.000 0.000 0.908 28 S CB 0.047 63.246 63.200 -0.000 0.000 0.781 28 S HN 0.053 8.293 8.310 -0.000 0.070 0.519 29 C N 1.090 120.390 119.300 -0.000 0.000 3.220 29 C HA 0.301 4.761 4.460 -0.000 0.000 0.352 29 C C -2.085 172.905 174.990 -0.000 0.000 1.031 29 C CA -1.730 57.288 59.018 -0.000 0.000 1.338 29 C CB 0.145 27.885 27.740 -0.000 0.000 1.763 29 C HN -0.175 7.876 8.230 -0.000 0.179 0.548 30 K N 0.000 120.400 120.400 -0.000 0.000 2.780 30 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 30 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 30 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 30 K HN 0.000 8.250 8.250 -0.000 0.000 0.543