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 3hae_1_M DATA FIRST_RESID 1 DATA SEQUENCE SLLMWITQV 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.014 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 L N 3.537 124.747 121.223 -0.023 0.000 2.473 2 L HA 0.308 4.648 4.340 -0.000 0.000 0.268 2 L C 0.634 177.485 176.870 -0.032 0.000 1.215 2 L CA -0.778 54.047 54.840 -0.024 0.000 0.823 2 L CB 0.175 42.214 42.059 -0.033 0.000 1.099 2 L HN 0.582 nan 8.230 nan 0.000 0.483 3 L N 1.788 123.000 121.223 -0.019 0.000 2.506 3 L HA -0.114 4.226 4.340 -0.000 0.000 0.281 3 L C 0.870 177.687 176.870 -0.088 0.000 1.228 3 L CA 1.029 55.861 54.840 -0.014 0.000 0.850 3 L CB 0.366 42.439 42.059 0.023 0.000 1.110 3 L HN 0.687 nan 8.230 nan 0.000 0.496 4 M N 2.629 122.125 119.600 -0.174 0.000 2.466 4 M HA 0.077 4.557 4.480 -0.000 0.000 0.265 4 M C -0.506 175.456 176.300 -0.565 0.000 1.122 4 M CA 0.455 55.483 55.300 -0.453 0.000 1.157 4 M CB 0.340 32.511 32.600 -0.715 0.000 1.352 4 M HN 0.509 nan 8.290 nan 0.000 0.464 5 W N 2.808 124.108 121.300 -0.000 0.000 2.329 5 W HA 0.454 5.114 4.660 -0.000 0.000 0.312 5 W C -0.852 175.667 176.519 -0.000 0.000 1.054 5 W CA -0.877 56.468 57.345 -0.000 0.000 1.245 5 W CB 0.620 30.080 29.460 -0.000 0.000 1.255 5 W HN -0.085 nan 8.180 nan 0.000 0.436 6 I N 2.419 123.107 120.570 0.197 0.000 2.389 6 I HA 0.382 4.552 4.170 -0.000 0.000 0.288 6 I C -0.074 176.114 176.117 0.119 0.000 0.999 6 I CA -0.879 60.492 61.300 0.119 0.000 1.129 6 I CB 0.675 38.711 38.000 0.060 0.000 1.288 6 I HN 0.205 nan 8.210 nan 0.000 0.444 7 T N 6.118 120.729 114.554 0.095 0.000 2.856 7 T HA 0.285 4.635 4.350 -0.000 0.000 0.292 7 T C 0.448 175.177 174.700 0.048 0.000 0.980 7 T CA -0.450 61.692 62.100 0.070 0.000 1.091 7 T CB 1.075 69.973 68.868 0.050 0.000 0.936 7 T HN 0.484 nan 8.240 nan 0.000 0.503 8 Q N 1.306 121.131 119.800 0.041 0.000 2.417 8 Q HA 0.436 4.775 4.340 -0.000 0.000 0.241 8 Q C 0.691 176.704 176.000 0.022 0.000 1.008 8 Q CA -0.833 54.987 55.803 0.029 0.000 0.901 8 Q CB 0.470 29.224 28.738 0.027 0.000 1.259 8 Q HN 0.613 nan 8.270 nan 0.000 0.489 9 V N 0.000 119.925 119.914 0.018 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.308 62.300 0.014 0.000 1.235 9 V CB 0.000 31.830 31.823 0.012 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556