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 3pgd_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 3.788 123.388 119.600 -0.000 0.000 2.217 107 M HA 0.292 4.772 4.480 -0.000 0.000 0.354 107 M C -0.370 175.930 176.300 -0.000 0.000 1.225 107 M CA 0.412 55.712 55.300 -0.000 0.000 1.137 107 M CB 0.581 33.181 32.600 -0.000 0.000 1.576 107 M HN 0.430 8.720 8.290 -0.000 0.000 0.461 108 R N 4.522 125.022 120.500 -0.000 0.000 2.368 108 R HA 0.512 4.852 4.340 -0.000 0.000 0.302 108 R C -0.638 175.662 176.300 -0.000 0.000 1.002 108 R CA -0.562 55.538 56.100 -0.000 0.000 0.929 108 R CB 1.434 31.734 30.300 -0.000 0.000 1.073 108 R HN 0.746 9.016 8.270 -0.000 0.000 0.464 109 M N 1.915 121.515 119.600 -0.000 0.000 2.367 109 M HA 0.459 4.939 4.480 -0.000 0.000 0.339 109 M C -0.932 175.368 176.300 -0.000 0.000 1.177 109 M CA -0.298 55.002 55.300 -0.000 0.000 1.068 109 M CB 1.544 34.144 32.600 -0.000 0.000 1.602 109 M HN 0.726 9.016 8.290 -0.000 0.000 0.457 110 A N 2.978 125.798 122.820 -0.000 0.000 2.312 110 A HA 0.688 5.008 4.320 -0.000 0.000 0.326 110 A C -0.650 176.934 177.584 -0.000 0.000 1.172 110 A CA -0.536 51.501 52.037 -0.000 0.000 0.821 110 A CB 0.841 19.841 19.000 -0.000 0.000 1.166 110 A HN 0.803 8.953 8.150 -0.000 0.000 0.493 111 T N 4.029 118.583 114.554 -0.000 0.000 2.794 111 T HA 0.577 4.927 4.350 -0.000 0.000 0.280 111 T C -2.335 172.365 174.700 -0.000 0.000 0.987 111 T CA -0.572 61.528 62.100 -0.000 0.000 0.993 111 T CB 0.986 69.854 68.868 -0.000 0.000 0.939 111 T HN 0.584 8.824 8.240 -0.000 0.000 0.449 112 P HA 0.354 4.774 4.420 -0.000 0.000 0.274 112 P C -0.527 176.773 177.300 -0.000 0.000 1.231 112 P CA -0.656 62.444 63.100 -0.000 0.000 0.790 112 P CB 0.517 32.217 31.700 -0.000 0.000 0.951 113 L N 1.503 122.726 121.223 -0.000 0.000 2.395 113 L HA 0.283 4.623 4.340 -0.000 0.000 0.269 113 L C 0.506 177.376 176.870 -0.000 0.000 1.133 113 L CA -0.771 54.069 54.840 -0.000 0.000 0.812 113 L CB 0.133 42.192 42.059 -0.000 0.000 1.125 113 L HN 0.240 8.470 8.230 -0.000 0.000 0.452 114 L N 2.648 123.871 121.223 -0.000 0.000 2.380 114 L HA 0.264 4.604 4.340 -0.000 0.000 0.273 114 L C 0.384 177.254 176.870 -0.000 0.000 1.138 114 L CA 0.027 54.867 54.840 -0.000 0.000 0.832 114 L CB 0.946 43.005 42.059 -0.000 0.000 1.124 114 L HN 0.564 8.794 8.230 -0.000 0.000 0.454 115 M N 2.019 121.619 119.600 -0.000 0.000 2.228 115 M HA 0.121 4.601 4.480 -0.000 0.000 0.326 115 M C 0.203 176.503 176.300 -0.000 0.000 1.122 115 M CA -0.064 55.236 55.300 -0.000 0.000 1.161 115 M CB 0.536 33.136 32.600 -0.000 0.000 1.437 115 M HN 0.501 8.791 8.290 -0.000 0.000 0.465 116 Q N 0.988 120.788 119.800 -0.000 0.000 2.244 116 Q HA 0.108 4.448 4.340 -0.000 0.000 0.276 116 Q C 0.427 176.427 176.000 -0.000 0.000 1.122 116 Q CA 0.019 55.822 55.803 -0.000 0.000 0.920 116 Q CB 0.807 29.545 28.738 -0.000 0.000 1.186 116 Q HN 0.806 9.076 8.270 -0.000 0.000 0.393 117 A N 5.283 128.103 122.820 -0.000 0.000 1.970 117 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 117 A C 0.614 178.198 177.584 -0.000 0.000 1.170 117 A CA 0.520 52.556 52.037 -0.000 0.000 0.645 117 A CB 0.174 19.174 19.000 -0.000 0.000 0.816 117 A HN 0.715 8.865 8.150 -0.000 0.000 0.447 118 L N 2.119 123.342 121.223 -0.000 0.000 2.314 118 L HA 0.303 4.643 4.340 -0.000 0.000 0.275 118 L C -2.393 174.477 176.870 -0.000 0.000 1.068 118 L CA -1.851 52.989 54.840 -0.000 0.000 0.894 118 L CB 0.887 42.946 42.059 -0.000 0.000 1.275 118 L HN 0.154 8.384 8.230 -0.000 0.000 0.432 119 P HA 0.254 4.674 4.420 -0.000 0.000 0.276 119 P C -0.263 177.037 177.300 -0.000 0.000 1.252 119 P CA -0.588 62.512 63.100 -0.000 0.000 0.802 119 P CB 0.666 32.366 31.700 -0.000 0.000 1.035 120 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