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_C 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 2.340 121.940 119.600 -0.000 0.000 2.245 107 M HA 0.203 4.683 4.480 -0.000 0.000 0.344 107 M C -0.059 176.241 176.300 -0.000 0.000 1.170 107 M CA 0.642 55.942 55.300 -0.000 0.000 1.135 107 M CB -0.043 32.557 32.600 -0.000 0.000 1.574 107 M HN 0.314 8.604 8.290 -0.000 0.000 0.452 108 R N 2.486 122.986 120.500 -0.000 0.000 2.832 108 R HA 0.680 5.020 4.340 -0.000 0.000 0.271 108 R C -1.024 175.276 176.300 -0.000 0.000 0.996 108 R CA -0.914 55.186 56.100 -0.000 0.000 0.977 108 R CB 1.602 31.902 30.300 -0.000 0.000 1.168 108 R HN 0.641 8.911 8.270 -0.000 0.000 0.482 109 M N 1.608 121.208 119.600 -0.000 0.000 2.113 109 M HA 0.314 4.794 4.480 -0.000 0.000 0.352 109 M C 0.179 176.479 176.300 -0.000 0.000 1.170 109 M CA -0.290 55.010 55.300 -0.000 0.000 1.053 109 M CB 1.843 34.443 32.600 -0.000 0.000 1.601 109 M HN 0.692 8.982 8.290 -0.000 0.000 0.459 110 A N 2.513 125.333 122.820 -0.000 0.000 2.296 110 A HA 0.578 4.898 4.320 -0.000 0.000 0.264 110 A C -0.015 177.569 177.584 -0.000 0.000 1.097 110 A CA -0.336 51.702 52.037 -0.000 0.000 0.811 110 A CB 0.332 19.332 19.000 -0.000 0.000 1.072 110 A HN 0.722 8.872 8.150 -0.000 0.000 0.495 111 T N 2.437 116.991 114.554 -0.000 0.000 2.795 111 T HA 0.527 4.877 4.350 -0.000 0.000 0.282 111 T C -2.518 172.182 174.700 -0.000 0.000 0.980 111 T CA -0.605 61.495 62.100 -0.000 0.000 1.012 111 T CB 0.930 69.798 68.868 -0.000 0.000 0.936 111 T HN 0.476 8.716 8.240 -0.000 0.000 0.457 112 P HA 0.261 4.681 4.420 -0.000 0.000 0.267 112 P C -0.689 176.611 177.300 -0.000 0.000 1.209 112 P CA -0.188 62.912 63.100 -0.000 0.000 0.763 112 P CB 0.393 32.093 31.700 -0.000 0.000 0.816 113 L N 3.156 124.379 121.223 -0.000 0.000 2.334 113 L HA 0.527 4.867 4.340 -0.000 0.000 0.270 113 L C 0.042 176.912 176.870 -0.000 0.000 1.018 113 L CA -1.064 53.776 54.840 -0.000 0.000 0.811 113 L CB 1.135 43.194 42.059 -0.000 0.000 1.271 113 L HN 0.176 8.406 8.230 -0.000 0.000 0.443 114 L N 1.880 123.103 121.223 -0.000 0.000 2.341 114 L HA 0.498 4.838 4.340 -0.000 0.000 0.278 114 L C -0.118 176.752 176.870 -0.000 0.000 1.005 114 L CA -0.431 54.409 54.840 -0.000 0.000 0.818 114 L CB 1.892 43.951 42.059 -0.000 0.000 1.259 114 L HN 0.552 8.782 8.230 -0.000 0.000 0.418 115 M N 2.603 122.203 119.600 -0.000 0.000 2.202 115 M HA 0.293 4.773 4.480 -0.000 0.000 0.316 115 M C -0.330 175.970 176.300 -0.000 0.000 1.138 115 M CA -0.082 55.218 55.300 -0.000 0.000 1.151 115 M CB 0.722 33.322 32.600 -0.000 0.000 1.422 115 M HN 0.483 8.773 8.290 -0.000 0.000 0.471 116 Q N 0.456 120.256 119.800 -0.000 0.000 2.397 116 Q HA 0.595 4.935 4.340 -0.000 0.000 0.275 116 Q C -1.179 174.821 176.000 -0.000 0.000 1.090 116 Q CA -0.684 55.119 55.803 -0.000 0.000 0.809 116 Q CB 2.191 30.929 28.738 -0.000 0.000 1.362 116 Q HN 0.830 9.100 8.270 -0.000 0.000 0.431 117 A N 2.470 125.290 122.820 -0.000 0.000 2.409 117 A HA 0.398 4.718 4.320 -0.000 0.000 0.262 117 A C -0.058 177.526 177.584 -0.000 0.000 1.113 117 A CA -0.298 51.739 52.037 -0.000 0.000 0.790 117 A CB 0.111 19.111 19.000 -0.000 0.000 1.046 117 A HN 0.667 8.817 8.150 -0.000 0.000 0.496 118 L N 4.298 125.521 121.223 -0.000 0.000 2.367 118 L HA 0.234 4.574 4.340 -0.000 0.000 0.275 118 L C -1.449 175.421 176.870 -0.000 0.000 1.129 118 L CA -1.584 53.256 54.840 -0.000 0.000 0.839 118 L CB 0.850 42.909 42.059 -0.000 0.000 1.133 118 L HN 0.580 8.810 8.230 -0.000 0.000 0.453 119 P HA 0.019 4.439 4.420 -0.000 0.000 0.254 119 P C -0.466 176.834 177.300 -0.000 0.000 1.186 119 P CA 0.699 63.799 63.100 -0.000 0.000 0.868 119 P CB 0.362 32.062 31.700 -0.000 0.000 0.856 120 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