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 1de7_1_B DATA FIRST_RESID 28 DATA SEQUENCE TVELQGVVPR 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 28 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 28 T C 0.000 174.700 174.700 -0.000 0.000 1.109 28 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 28 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 29 V N 2.426 122.340 119.914 -0.000 0.000 2.825 29 V HA 0.009 4.129 4.120 -0.000 0.000 0.246 29 V C 2.544 178.638 176.094 -0.000 0.000 1.068 29 V CA 1.914 64.214 62.300 -0.000 0.000 1.088 29 V CB 0.337 32.160 31.823 -0.000 0.000 0.733 29 V HN 0.532 8.722 8.190 -0.000 0.000 0.468 30 E N 0.290 120.490 120.200 -0.000 0.000 2.072 30 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 30 E C 1.822 178.422 176.600 -0.000 0.000 0.982 30 E CA 1.537 57.937 56.400 -0.000 0.000 0.803 30 E CB -0.687 29.014 29.700 -0.000 0.000 0.755 30 E HN 0.516 8.876 8.360 -0.000 0.000 0.453 31 L N 0.850 122.073 121.223 -0.000 0.000 2.628 31 L HA 0.174 4.514 4.340 -0.000 0.000 0.229 31 L C 1.583 178.453 176.870 -0.000 0.000 1.137 31 L CA 0.471 55.311 54.840 -0.000 0.000 0.909 31 L CB -0.039 42.020 42.059 -0.000 0.000 1.137 31 L HN -0.008 8.222 8.230 -0.000 0.000 0.470 32 Q N -0.652 119.148 119.800 -0.000 0.000 2.322 32 Q HA 0.232 4.572 4.340 -0.000 0.000 0.203 32 Q C 1.265 177.265 176.000 -0.000 0.000 0.923 32 Q CA 0.519 56.322 55.803 -0.000 0.000 0.949 32 Q CB 0.234 28.972 28.738 -0.000 0.000 1.039 32 Q HN 0.574 8.844 8.270 -0.000 0.000 0.496 33 G N -0.023 108.777 108.800 -0.000 0.000 2.194 33 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.236 33 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.236 33 G C 0.156 175.056 174.900 -0.000 0.000 0.987 33 G CA -0.045 45.055 45.100 -0.000 0.000 0.635 33 G HN 0.229 8.519 8.290 -0.000 0.000 0.520 34 V N 0.776 120.690 119.914 -0.000 0.000 2.539 34 V HA 0.714 4.834 4.120 -0.000 0.000 0.292 34 V C 0.442 176.536 176.094 -0.000 0.000 1.045 34 V CA -0.355 61.946 62.300 -0.000 0.000 0.945 34 V CB 1.845 33.668 31.823 -0.000 0.000 0.993 34 V HN 0.541 8.731 8.190 -0.000 0.000 0.464 35 V N 6.777 126.691 119.914 -0.000 0.000 2.459 35 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 35 V C -2.166 173.928 176.094 -0.000 0.000 1.029 35 V CA -1.956 60.344 62.300 -0.000 0.000 0.874 35 V CB 1.920 33.743 31.823 -0.000 0.000 0.985 35 V HN 0.918 9.108 8.190 -0.000 0.000 0.438 36 P HA 0.325 4.745 4.420 -0.000 0.000 0.268 36 P C -0.528 176.772 177.300 -0.000 0.000 1.205 36 P CA 0.081 63.181 63.100 -0.000 0.000 0.771 36 P CB 0.413 32.113 31.700 -0.000 0.000 0.858 37 R N 0.000 120.500 120.500 -0.000 0.000 2.786 37 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 37 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 37 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 37 R HN 0.000 8.270 8.270 -0.000 0.000 0.535