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 3dgj_1_A DATA FIRST_RESID 2 DATA SEQUENCE NNFGAIL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.377 175.510 -0.222 0.000 1.280 2 N CA 0.000 52.945 53.050 -0.174 0.000 0.885 2 N CB 0.000 38.336 38.487 -0.251 0.000 1.341 3 N N 0.600 119.088 118.700 -0.352 0.000 2.425 3 N HA 0.473 5.209 4.740 -0.006 0.000 0.268 3 N C -0.877 174.370 175.510 -0.438 0.000 0.991 3 N CA -0.222 52.681 53.050 -0.246 0.000 0.931 3 N CB 0.324 38.726 38.487 -0.142 0.000 1.130 3 N HN 0.452 nan 8.380 nan 0.000 0.493 4 F N 1.228 121.178 119.950 -0.000 0.000 2.683 4 F HA 0.489 5.016 4.527 -0.000 0.000 0.306 4 F C 1.243 177.043 175.800 -0.000 0.000 1.102 4 F CA -0.310 57.690 58.000 -0.000 0.000 1.244 4 F CB 0.721 39.721 39.000 -0.000 0.000 1.029 4 F HN 0.523 nan 8.300 nan 0.000 0.545 5 G N -0.215 108.651 108.800 0.110 0.000 3.166 5 G HA2 0.694 4.650 3.960 -0.006 0.000 0.267 5 G HA3 0.694 4.650 3.960 -0.006 0.000 0.267 5 G C -1.476 173.443 174.900 0.031 0.000 1.256 5 G CA -0.557 44.586 45.100 0.072 0.000 0.859 5 G HN 0.116 nan 8.290 nan 0.000 0.590 6 A N -0.240 122.595 122.820 0.025 0.000 2.276 6 A HA 0.712 5.028 4.320 -0.006 0.000 0.316 6 A C -0.498 177.091 177.584 0.008 0.000 1.229 6 A CA -0.474 51.569 52.037 0.012 0.000 0.851 6 A CB 0.233 19.240 19.000 0.012 0.000 1.165 6 A HN 0.467 nan 8.150 nan 0.000 0.513 7 I N 4.040 124.610 120.570 0.000 0.000 2.347 7 I HA 0.182 4.349 4.170 -0.006 0.000 0.283 7 I C 0.030 176.146 176.117 -0.002 0.000 1.058 7 I CA -0.330 60.969 61.300 -0.001 0.000 1.202 7 I CB 0.866 38.862 38.000 -0.007 0.000 1.386 7 I HN 0.685 nan 8.210 nan 0.000 0.475 8 L N 0.000 121.223 121.223 0.001 0.000 2.949 8 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 8 L CA 0.000 54.840 54.840 0.000 0.000 0.813 8 L CB 0.000 42.060 42.059 0.002 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502