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 2jq9_1_B DATA FIRST_RESID 115 DATA SEQUENCE EDQLSRRLAA LRN 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 115 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 115 E C 0.000 176.600 176.600 -0.000 0.000 1.382 115 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 115 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 116 D N 0.471 120.871 120.400 -0.000 0.000 2.183 116 D HA -0.150 4.490 4.640 -0.000 0.000 0.203 116 D C 1.951 178.251 176.300 -0.000 0.000 0.969 116 D CA 2.440 56.440 54.000 -0.000 0.000 0.842 116 D CB -0.074 40.726 40.800 -0.000 0.000 0.957 116 D HN 0.103 8.473 8.370 -0.000 0.000 0.484 117 Q N -1.184 118.616 119.800 -0.000 0.000 1.975 117 Q HA -0.189 4.151 4.340 -0.000 0.000 0.205 117 Q C 2.524 178.524 176.000 -0.000 0.000 0.990 117 Q CA 3.096 58.899 55.803 -0.000 0.000 0.845 117 Q CB -0.776 27.962 28.738 -0.000 0.000 0.913 117 Q HN 0.387 8.635 8.270 -0.000 0.022 0.420 118 L N -5.803 115.420 121.223 -0.000 0.000 2.217 118 L HA -0.001 4.339 4.340 -0.000 0.000 0.211 118 L C 2.202 179.072 176.870 -0.000 0.000 1.107 118 L CA 2.542 57.382 54.840 -0.000 0.000 0.783 118 L CB -0.706 41.353 42.059 -0.000 0.000 0.919 118 L HN -0.344 7.886 8.230 -0.000 0.000 0.442 119 S N 0.499 116.199 115.700 -0.000 0.000 2.382 119 S HA -0.312 4.158 4.470 -0.000 0.000 0.228 119 S C 2.437 177.037 174.600 -0.000 0.000 1.027 119 S CA 3.667 61.867 58.200 -0.000 0.000 0.991 119 S CB -0.285 62.915 63.200 -0.000 0.000 0.823 119 S HN 0.026 8.243 8.310 -0.000 0.093 0.469 120 R N 1.427 121.927 120.500 -0.000 0.000 2.055 120 R HA -0.185 4.155 4.340 -0.000 0.000 0.226 120 R C 2.420 178.720 176.300 -0.000 0.000 1.135 120 R CA 2.596 58.696 56.100 -0.000 0.000 0.959 120 R CB -0.103 30.197 30.300 -0.000 0.000 0.854 120 R HN -0.222 8.032 8.270 -0.000 0.016 0.431 121 R N -0.628 119.872 120.500 -0.000 0.000 2.120 121 R HA -0.335 4.005 4.340 -0.000 0.000 0.234 121 R C 2.722 179.022 176.300 -0.000 0.000 1.123 121 R CA 3.192 59.291 56.100 -0.000 0.000 0.975 121 R CB -0.326 29.974 30.300 -0.000 0.000 0.866 121 R HN -0.524 7.746 8.270 -0.000 0.000 0.446 122 L N -0.843 120.380 121.223 -0.000 0.000 2.027 122 L HA -0.251 4.089 4.340 -0.000 0.000 0.206 122 L C 0.796 177.666 176.870 -0.000 0.000 1.074 122 L CA 2.933 57.773 54.840 -0.000 0.000 0.745 122 L CB -0.160 41.899 42.059 -0.000 0.000 0.898 122 L HN -0.070 8.138 8.230 -0.000 0.022 0.433 123 A N -2.112 120.708 122.820 -0.000 0.000 1.978 123 A HA -0.375 3.945 4.320 -0.000 0.000 0.220 123 A C 1.847 179.431 177.584 -0.000 0.000 1.170 123 A CA 2.861 54.898 52.037 -0.000 0.000 0.636 123 A CB -1.022 17.978 19.000 -0.000 0.000 0.810 123 A HN -0.496 7.654 8.150 -0.000 0.000 0.448 124 A N -2.195 120.625 122.820 -0.000 0.000 1.968 124 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 124 A C 1.352 178.936 177.584 -0.000 0.000 1.169 124 A CA 2.085 54.122 52.037 -0.000 0.000 0.638 124 A CB -0.521 18.479 19.000 -0.000 0.000 0.812 124 A HN -0.462 7.569 8.150 -0.000 0.118 0.446 125 L N -0.586 120.637 121.223 -0.000 0.000 1.994 125 L HA -0.342 3.998 4.340 -0.000 0.000 0.208 125 L C 1.963 178.833 176.870 -0.000 0.000 1.071 125 L CA 2.790 57.630 54.840 -0.000 0.000 0.745 125 L CB -0.012 42.047 42.059 -0.000 0.000 0.892 125 L HN -0.754 7.374 8.230 -0.000 0.102 0.431 126 R N -2.598 117.902 120.500 -0.000 0.000 2.073 126 R HA -0.263 4.077 4.340 -0.000 0.000 0.234 126 R C 1.198 177.498 176.300 -0.000 0.000 1.134 126 R CA 1.594 57.694 56.100 -0.000 0.000 0.952 126 R CB -0.207 30.093 30.300 -0.000 0.000 0.850 126 R HN -0.454 7.816 8.270 -0.000 0.000 0.433 127 N N 0.000 118.700 118.700 -0.000 0.000 0.000 127 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 127 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 127 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 127 N HN 0.000 8.380 8.380 -0.000 0.000 0.000