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 2kqs_1_B DATA FIRST_RESID 721 DATA SEQUENCE KTSVATQCDP EEIIVLSDSD 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 721 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 721 K C 0.000 176.600 176.600 -0.000 0.000 0.988 721 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 721 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 722 T N 1.595 116.149 114.554 -0.000 0.000 2.897 722 T HA 0.141 4.491 4.350 -0.000 0.000 0.294 722 T C -0.256 174.444 174.700 -0.000 0.000 1.004 722 T CA -0.107 61.993 62.100 -0.000 0.000 1.106 722 T CB 0.534 69.402 68.868 -0.000 0.000 0.949 722 T HN -0.442 7.798 8.240 -0.000 0.000 0.520 723 S N 2.224 117.924 115.700 -0.000 0.000 2.542 723 S HA 0.193 4.663 4.470 -0.000 0.000 0.293 723 S C -0.632 173.968 174.600 -0.000 0.000 1.089 723 S CA -0.543 57.657 58.200 -0.000 0.000 0.961 723 S CB 2.180 65.380 63.200 -0.000 0.000 1.062 723 S HN 0.135 8.445 8.310 -0.000 0.000 0.483 724 V N 2.842 122.756 119.914 -0.000 0.000 2.509 724 V HA 0.064 4.184 4.120 -0.000 0.000 0.284 724 V C -0.684 175.410 176.094 -0.000 0.000 1.047 724 V CA -0.218 62.082 62.300 -0.000 0.000 0.952 724 V CB 1.116 32.939 31.823 -0.000 0.000 0.988 724 V HN 0.086 8.276 8.190 -0.000 0.000 0.469 725 A N 6.542 129.362 122.820 -0.000 0.000 2.342 725 A HA 0.343 4.663 4.320 -0.000 0.000 0.323 725 A C -0.487 177.097 177.584 -0.000 0.000 1.125 725 A CA -0.763 51.274 52.037 -0.000 0.000 0.785 725 A CB 1.247 20.247 19.000 -0.000 0.000 1.221 725 A HN 0.034 8.184 8.150 -0.000 0.000 0.463 726 T N 3.523 118.077 114.554 -0.000 0.000 2.884 726 T HA 0.037 4.387 4.350 -0.000 0.000 0.298 726 T C -0.017 174.683 174.700 -0.000 0.000 0.998 726 T CA 0.516 62.616 62.100 -0.000 0.000 1.124 726 T CB 0.640 69.508 68.868 -0.000 0.000 0.931 726 T HN 0.113 8.353 8.240 -0.000 0.000 0.531 727 Q N 3.029 122.829 119.800 -0.000 0.000 2.240 727 Q HA 0.267 4.607 4.340 -0.000 0.000 0.260 727 Q C -0.909 175.091 176.000 -0.000 0.000 1.018 727 Q CA -1.121 54.682 55.803 -0.000 0.000 0.898 727 Q CB 1.311 30.049 28.738 -0.000 0.000 1.301 727 Q HN 0.014 8.284 8.270 -0.000 0.000 0.469 728 C N 2.149 121.449 119.300 -0.000 0.000 2.330 728 C HA 0.175 4.635 4.460 -0.000 0.000 0.344 728 C C -0.912 174.078 174.990 -0.000 0.000 1.273 728 C CA -0.251 58.767 59.018 -0.000 0.000 1.879 728 C CB 0.300 28.040 27.740 -0.000 0.000 2.376 728 C HN 0.250 8.480 8.230 -0.000 0.000 0.534 729 D N 5.914 126.314 120.400 -0.000 0.000 2.375 729 D HA 0.237 4.877 4.640 -0.000 0.000 0.247 729 D C -1.698 174.602 176.300 -0.000 0.000 1.061 729 D CA -2.197 51.803 54.000 -0.000 0.000 0.834 729 D CB 1.161 41.961 40.800 -0.000 0.000 1.247 729 D HN -0.009 8.361 8.370 -0.000 0.000 0.489 730 P HA 0.036 4.456 4.420 -0.000 0.000 0.345 730 P C -0.656 176.644 177.300 -0.000 0.000 1.344 730 P CA -0.811 62.288 63.100 -0.000 0.000 0.803 730 P CB 0.435 32.135 31.700 -0.000 0.000 1.876 731 E N 0.243 120.443 120.200 -0.000 0.000 2.480 731 E HA -0.153 4.197 4.350 -0.000 0.000 0.258 731 E C -0.006 176.594 176.600 -0.000 0.000 0.984 731 E CA 0.527 56.927 56.400 -0.000 0.000 0.930 731 E CB 0.039 29.739 29.700 -0.000 0.000 0.936 731 E HN 0.061 8.421 8.360 -0.000 0.000 0.466 732 E N 5.027 125.227 120.200 -0.000 0.000 2.102 732 E HA 0.209 4.559 4.350 -0.000 0.000 0.263 732 E C -0.959 175.641 176.600 -0.000 0.000 0.894 732 E CA -0.740 55.660 56.400 -0.000 0.000 0.746 732 E CB 0.632 30.332 29.700 -0.000 0.000 1.129 732 E HN 0.165 8.525 8.360 -0.000 0.000 0.416 733 I N 4.038 124.608 120.570 -0.000 0.000 2.428 733 I HA 0.151 4.321 4.170 -0.000 0.000 0.296 733 I C 0.472 176.589 176.117 -0.000 0.000 0.985 733 I CA -0.517 60.783 61.300 -0.000 0.000 1.260 733 I CB 0.950 38.950 38.000 -0.000 0.000 1.389 733 I HN 0.264 8.474 8.210 -0.000 0.000 0.484 734 I N 4.786 125.356 120.570 -0.000 0.000 2.970 734 I HA 0.232 4.402 4.170 -0.000 0.000 0.310 734 I C -1.032 175.085 176.117 -0.000 0.000 1.010 734 I CA -0.779 60.521 61.300 -0.000 0.000 1.228 734 I CB 0.463 38.463 38.000 -0.000 0.000 1.433 734 I HN 0.145 8.355 8.210 -0.000 0.000 0.573 735 V N 1.665 121.579 119.914 -0.000 0.000 2.732 735 V HA 0.327 4.447 4.120 -0.000 0.000 0.310 735 V C -0.338 175.756 176.094 -0.000 0.000 1.053 735 V CA -0.797 61.504 62.300 -0.000 0.000 0.957 735 V CB 1.383 33.206 31.823 -0.000 0.000 1.018 735 V HN -0.236 7.954 8.190 -0.000 0.000 0.452 736 L N 3.235 124.458 121.223 -0.000 0.000 2.479 736 L HA 0.311 4.651 4.340 -0.000 0.000 0.249 736 L C -0.378 176.492 176.870 -0.000 0.000 1.178 736 L CA -0.359 54.480 54.840 -0.000 0.000 0.811 736 L CB 0.254 42.313 42.059 -0.000 0.000 1.187 736 L HN -0.127 8.103 8.230 -0.000 0.000 0.480 737 S N -0.190 115.510 115.700 -0.000 0.000 2.584 737 S HA 0.099 4.569 4.470 -0.000 0.000 0.273 737 S C -0.900 173.700 174.600 -0.000 0.000 1.311 737 S CA -0.163 58.037 58.200 -0.000 0.000 1.034 737 S CB 0.673 63.873 63.200 -0.000 0.000 0.939 737 S HN -0.103 8.207 8.310 -0.000 0.000 0.513 738 D N 2.663 123.063 120.400 -0.000 0.000 2.372 738 D HA 0.031 4.671 4.640 -0.000 0.000 0.243 738 D C -0.970 175.330 176.300 -0.000 0.000 1.121 738 D CA -0.048 53.952 54.000 -0.000 0.000 0.898 738 D CB 0.703 41.503 40.800 -0.000 0.000 1.202 738 D HN -0.074 8.296 8.370 -0.000 0.000 0.428 739 S N 0.406 116.106 115.700 -0.000 0.000 2.646 739 S HA 0.145 4.615 4.470 -0.000 0.000 0.273 739 S C 0.040 174.640 174.600 -0.000 0.000 1.168 739 S CA 0.450 58.650 58.200 -0.000 0.000 1.013 739 S CB 0.644 63.844 63.200 -0.000 0.000 1.098 739 S HN 0.537 8.847 8.310 -0.000 0.000 0.544 740 D N 0.000 120.400 120.400 -0.000 0.000 0.000 740 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 740 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 740 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 740 D HN 0.000 8.370 8.370 -0.000 0.000 0.000