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 3pgc_1_F DATA FIRST_RESID 106 DATA SEQUENCE KMRMATPLLM QALPM 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 106 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 106 K C 0.000 176.600 176.600 -0.000 0.000 0.988 106 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 106 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 107 M N 3.258 122.858 119.600 -0.000 0.000 2.105 107 M HA 0.314 4.794 4.480 -0.000 0.000 0.350 107 M C 0.430 176.730 176.300 -0.000 0.000 1.308 107 M CA -0.239 55.061 55.300 -0.000 0.000 1.108 107 M CB -0.003 32.597 32.600 -0.000 0.000 1.622 107 M HN 0.227 8.517 8.290 -0.000 0.000 0.468 108 R N 2.324 122.824 120.500 -0.000 0.000 2.582 108 R HA 0.415 4.755 4.340 -0.000 0.000 0.271 108 R C -0.247 176.053 176.300 -0.000 0.000 1.078 108 R CA -0.134 55.966 56.100 -0.000 0.000 1.127 108 R CB 0.765 31.065 30.300 -0.000 0.000 1.038 108 R HN 0.617 8.887 8.270 -0.000 0.000 0.500 109 M N 2.373 121.973 119.600 -0.000 0.000 2.105 109 M HA 0.201 4.681 4.480 -0.000 0.000 0.350 109 M C 0.103 176.403 176.300 -0.000 0.000 1.308 109 M CA -0.115 55.185 55.300 -0.000 0.000 1.108 109 M CB 1.559 34.159 32.600 -0.000 0.000 1.622 109 M HN 0.692 8.982 8.290 -0.000 0.000 0.468 110 A N 3.074 125.894 122.820 -0.000 0.000 2.406 110 A HA 0.387 4.707 4.320 -0.000 0.000 0.243 110 A C 0.106 177.690 177.584 -0.000 0.000 1.082 110 A CA -0.231 51.806 52.037 -0.000 0.000 0.786 110 A CB 0.184 19.184 19.000 -0.000 0.000 1.029 110 A HN 0.722 8.872 8.150 -0.000 0.000 0.495 111 T N 2.812 117.366 114.554 -0.000 0.000 2.806 111 T HA 0.497 4.847 4.350 -0.000 0.000 0.290 111 T C -2.427 172.273 174.700 -0.000 0.000 0.966 111 T CA -0.471 61.629 62.100 -0.000 0.000 1.060 111 T CB 0.691 69.559 68.868 -0.000 0.000 0.927 111 T HN 0.486 8.726 8.240 -0.000 0.000 0.485 112 P HA 0.361 4.781 4.420 -0.000 0.000 0.276 112 P C -0.812 176.488 177.300 -0.000 0.000 1.264 112 P CA -0.299 62.801 63.100 -0.000 0.000 0.769 112 P CB 0.296 31.996 31.700 -0.000 0.000 0.840 113 L N 3.054 124.277 121.223 -0.000 0.000 2.344 113 L HA 0.468 4.808 4.340 -0.000 0.000 0.272 113 L C 0.192 177.062 176.870 -0.000 0.000 1.035 113 L CA -0.911 53.928 54.840 -0.000 0.000 0.807 113 L CB 0.900 42.959 42.059 -0.000 0.000 1.237 113 L HN 0.151 8.381 8.230 -0.000 0.000 0.442 114 L N 2.160 123.383 121.223 -0.000 0.000 2.317 114 L HA 0.491 4.831 4.340 -0.000 0.000 0.281 114 L C -0.008 176.862 176.870 -0.000 0.000 1.024 114 L CA -0.391 54.449 54.840 -0.000 0.000 0.810 114 L CB 1.704 43.763 42.059 -0.000 0.000 1.240 114 L HN 0.583 8.813 8.230 -0.000 0.000 0.427 115 M N 2.231 121.831 119.600 -0.000 0.000 2.159 115 M HA 0.303 4.783 4.480 -0.000 0.000 0.293 115 M C -0.416 175.884 176.300 -0.000 0.000 1.186 115 M CA -0.267 55.033 55.300 -0.000 0.000 1.073 115 M CB 0.832 33.431 32.600 -0.000 0.000 1.419 115 M HN 0.462 8.752 8.290 -0.000 0.000 0.490 116 Q N 0.195 119.995 119.800 -0.000 0.000 2.421 116 Q HA 0.598 4.938 4.340 -0.000 0.000 0.280 116 Q C -1.298 174.702 176.000 -0.000 0.000 1.085 116 Q CA -0.730 55.073 55.803 -0.000 0.000 0.807 116 Q CB 2.066 30.804 28.738 -0.000 0.000 1.405 116 Q HN 0.803 9.073 8.270 -0.000 0.000 0.419 117 A N 2.364 125.184 122.820 -0.000 0.000 2.362 117 A HA 0.462 4.782 4.320 -0.000 0.000 0.276 117 A C 0.007 177.591 177.584 -0.000 0.000 1.153 117 A CA -0.366 51.671 52.037 -0.000 0.000 0.813 117 A CB 0.024 19.024 19.000 -0.000 0.000 1.081 117 A HN 0.656 8.806 8.150 -0.000 0.000 0.507 118 L N 3.489 124.712 121.223 -0.000 0.000 2.456 118 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 118 L C -1.599 175.271 176.870 -0.000 0.000 1.189 118 L CA -1.399 53.441 54.840 -0.000 0.000 0.846 118 L CB 0.146 42.205 42.059 -0.000 0.000 1.111 118 L HN 0.545 8.775 8.230 -0.000 0.000 0.475 119 P HA 0.258 4.678 4.420 -0.000 0.000 0.269 119 P C -0.516 176.784 177.300 -0.000 0.000 1.215 119 P CA 0.001 63.101 63.100 -0.000 0.000 0.780 119 P CB 0.733 32.433 31.700 -0.000 0.000 0.898 120 M N 0.000 119.600 119.600 -0.000 0.000 0.000 120 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 120 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 120 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 120 M HN 0.000 8.290 8.290 -0.000 0.000 0.000