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 1mzn_1_H DATA FIRST_RESID 3471 DATA SEQUENCE KHKILHRLLQ D 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 3471 K HA 0.000 nan 4.320 nan 0.000 0.191 3471 K C 0.000 176.285 176.600 -0.524 0.000 0.988 3471 K CA 0.000 56.006 56.287 -0.468 0.000 0.838 3471 K CB 0.000 32.153 32.500 -0.579 0.000 1.064 3472 H N 2.593 121.619 119.070 -0.073 0.000 2.379 3472 H HA 0.382 4.938 4.556 -0.000 0.000 0.229 3472 H C 0.529 175.904 175.328 0.079 0.000 1.423 3472 H CA -0.313 55.778 56.048 0.071 0.000 1.375 3472 H CB 0.889 30.788 29.762 0.229 0.000 1.592 3472 H HN 0.158 nan 8.280 nan 0.000 0.507 3473 K N 0.545 120.981 120.400 0.059 0.000 2.030 3473 K HA -0.192 4.128 4.320 -0.000 0.000 0.222 3473 K C 1.684 178.346 176.600 0.104 0.000 1.056 3473 K CA 1.853 58.164 56.287 0.041 0.000 0.957 3473 K CB 0.117 32.625 32.500 0.014 0.000 0.727 3473 K HN 0.280 nan 8.250 nan 0.000 0.452 3474 I N 0.640 121.270 120.570 0.099 0.000 2.099 3474 I HA -0.306 3.864 4.170 -0.000 0.000 0.239 3474 I C 2.502 178.679 176.117 0.100 0.000 1.066 3474 I CA 0.942 62.292 61.300 0.083 0.000 1.324 3474 I CB -0.377 37.659 38.000 0.060 0.000 1.037 3474 I HN 0.154 nan 8.210 nan 0.000 0.401 3475 L N 0.569 121.869 121.223 0.128 0.000 2.012 3475 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 3475 L C 2.496 179.417 176.870 0.085 0.000 1.073 3475 L CA 2.122 57.014 54.840 0.086 0.000 0.748 3475 L CB -0.926 41.169 42.059 0.059 0.000 0.891 3475 L HN 0.202 nan 8.230 nan 0.000 0.431 3476 H N -0.523 118.582 119.070 0.059 0.000 2.321 3476 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 3476 H C 2.377 177.722 175.328 0.028 0.000 1.087 3476 H CA 2.103 58.178 56.048 0.046 0.000 1.319 3476 H CB -0.088 29.703 29.762 0.050 0.000 1.379 3476 H HN 0.287 nan 8.280 nan 0.000 0.501 3477 R N 0.134 120.729 120.500 0.157 0.000 2.080 3477 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 3477 R C 2.392 178.723 176.300 0.051 0.000 1.137 3477 R CA 1.585 57.736 56.100 0.085 0.000 0.943 3477 R CB -0.582 29.756 30.300 0.064 0.000 0.846 3477 R HN 0.262 nan 8.270 nan 0.000 0.431 3478 L N 0.713 121.961 121.223 0.042 0.000 2.042 3478 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 3478 L C 2.500 179.375 176.870 0.009 0.000 1.076 3478 L CA 1.294 56.146 54.840 0.021 0.000 0.749 3478 L CB -0.497 41.571 42.059 0.015 0.000 0.893 3478 L HN 0.216 nan 8.230 nan 0.000 0.432 3479 L N -0.964 120.258 121.223 -0.001 0.000 2.056 3479 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 3479 L C 2.729 179.595 176.870 -0.007 0.000 1.078 3479 L CA 1.249 56.078 54.840 -0.019 0.000 0.749 3479 L CB -0.421 41.602 42.059 -0.059 0.000 0.901 3479 L HN 0.344 nan 8.230 nan 0.000 0.433 3480 Q N -0.207 119.599 119.800 0.010 0.000 1.965 3480 Q HA -0.114 4.225 4.340 -0.000 0.000 0.200 3480 Q C 0.427 176.436 176.000 0.015 0.000 0.981 3480 Q CA 0.747 56.561 55.803 0.018 0.000 0.834 3480 Q CB -0.143 28.619 28.738 0.040 0.000 0.900 3480 Q HN 0.436 nan 8.270 nan 0.000 0.426 3481 D N 0.000 120.411 120.400 0.018 0.000 0.000 3481 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 3481 D CA 0.000 54.008 54.000 0.014 0.000 0.000 3481 D CB 0.000 40.809 40.800 0.015 0.000 0.000 3481 D HN 0.000 nan 8.370 nan 0.000 0.000