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_D DATA FIRST_RESID 1471 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 1471 K HA 0.000 nan 4.320 nan 0.000 0.191 1471 K C 0.000 176.262 176.600 -0.563 0.000 0.988 1471 K CA 0.000 55.986 56.287 -0.503 0.000 0.838 1471 K CB 0.000 32.099 32.500 -0.668 0.000 1.064 1472 H N 2.249 121.264 119.070 -0.092 0.000 2.380 1472 H HA 0.330 4.886 4.556 0.000 0.000 0.231 1472 H C 0.041 175.398 175.328 0.048 0.000 1.415 1472 H CA -0.427 55.650 56.048 0.048 0.000 1.433 1472 H CB 0.828 30.719 29.762 0.215 0.000 1.544 1472 H HN 0.141 nan 8.280 nan 0.000 0.503 1473 K N 0.631 121.057 120.400 0.043 0.000 2.015 1473 K HA -0.176 4.144 4.320 -0.000 0.000 0.220 1473 K C 1.669 178.327 176.600 0.098 0.000 1.055 1473 K CA 1.789 58.094 56.287 0.030 0.000 0.951 1473 K CB 0.143 32.648 32.500 0.009 0.000 0.725 1473 K HN 0.282 nan 8.250 nan 0.000 0.449 1474 I N 0.707 121.336 120.570 0.098 0.000 2.099 1474 I HA -0.309 3.861 4.170 -0.000 0.000 0.239 1474 I C 2.496 178.675 176.117 0.103 0.000 1.066 1474 I CA 0.960 62.311 61.300 0.085 0.000 1.324 1474 I CB -0.411 37.626 38.000 0.062 0.000 1.037 1474 I HN 0.134 nan 8.210 nan 0.000 0.401 1475 L N 0.575 121.876 121.223 0.132 0.000 2.012 1475 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 1475 L C 2.520 179.446 176.870 0.095 0.000 1.073 1475 L CA 2.126 57.022 54.840 0.092 0.000 0.748 1475 L CB -0.934 41.164 42.059 0.065 0.000 0.891 1475 L HN 0.204 nan 8.230 nan 0.000 0.431 1476 H N -0.504 118.601 119.070 0.059 0.000 2.319 1476 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 1476 H C 2.383 177.728 175.328 0.028 0.000 1.092 1476 H CA 2.136 58.212 56.048 0.046 0.000 1.302 1476 H CB -0.098 29.694 29.762 0.050 0.000 1.373 1476 H HN 0.298 nan 8.280 nan 0.000 0.497 1477 R N 0.119 120.712 120.500 0.156 0.000 2.080 1477 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 1477 R C 2.409 178.740 176.300 0.051 0.000 1.137 1477 R CA 1.582 57.733 56.100 0.084 0.000 0.943 1477 R CB -0.587 29.751 30.300 0.064 0.000 0.846 1477 R HN 0.257 nan 8.270 nan 0.000 0.431 1478 L N 0.732 121.981 121.223 0.043 0.000 2.042 1478 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 1478 L C 2.477 179.353 176.870 0.010 0.000 1.076 1478 L CA 1.285 56.138 54.840 0.022 0.000 0.749 1478 L CB -0.503 41.566 42.059 0.016 0.000 0.893 1478 L HN 0.222 nan 8.230 nan 0.000 0.432 1479 L N -0.944 120.280 121.223 0.001 0.000 2.023 1479 L HA -0.211 4.129 4.340 -0.000 0.000 0.205 1479 L C 2.696 179.563 176.870 -0.006 0.000 1.073 1479 L CA 1.236 56.066 54.840 -0.018 0.000 0.745 1479 L CB -0.481 41.544 42.059 -0.056 0.000 0.900 1479 L HN 0.340 nan 8.230 nan 0.000 0.435 1480 Q N 0.099 119.904 119.800 0.009 0.000 1.917 1480 Q HA -0.140 4.200 4.340 -0.000 0.000 0.205 1480 Q C 0.280 176.290 176.000 0.016 0.000 0.988 1480 Q CA 1.406 57.219 55.803 0.018 0.000 0.851 1480 Q CB 0.098 28.860 28.738 0.042 0.000 0.916 1480 Q HN 0.358 nan 8.270 nan 0.000 0.424 1481 D N 0.000 120.413 120.400 0.022 0.000 0.000 1481 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 1481 D CA 0.000 54.010 54.000 0.017 0.000 0.000 1481 D CB 0.000 40.812 40.800 0.019 0.000 0.000 1481 D HN 0.000 nan 8.370 nan 0.000 0.000