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 2zxz_1_B DATA FIRST_RESID 471 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 471 K HA 0.000 nan 4.320 nan 0.000 0.191 471 K C 0.000 176.448 176.600 -0.253 0.000 0.988 471 K CA 0.000 56.099 56.287 -0.314 0.000 0.838 471 K CB 0.000 32.133 32.500 -0.611 0.000 1.064 472 H N 3.711 122.883 119.070 0.169 0.000 2.982 472 H HA 0.269 4.825 4.556 0.000 0.000 0.261 472 H C 0.961 176.408 175.328 0.198 0.000 1.603 472 H CA 0.163 56.293 56.048 0.136 0.000 1.398 472 H CB 1.114 30.910 29.762 0.056 0.000 1.693 472 H HN 0.230 nan 8.280 nan 0.000 0.535 473 K N 2.233 122.736 120.400 0.173 0.000 1.969 473 K HA -0.124 4.196 4.320 0.000 0.000 0.216 473 K C 1.744 178.422 176.600 0.131 0.000 1.048 473 K CA 1.218 57.582 56.287 0.128 0.000 0.948 473 K CB 0.086 32.623 32.500 0.061 0.000 0.726 473 K HN 0.332 nan 8.250 nan 0.000 0.442 474 I N 0.994 121.619 120.570 0.092 0.000 2.208 474 I HA -0.291 3.879 4.170 0.000 0.000 0.245 474 I C 2.355 178.507 176.117 0.060 0.000 1.097 474 I CA 0.762 62.100 61.300 0.064 0.000 1.363 474 I CB -0.316 37.709 38.000 0.042 0.000 1.051 474 I HN 0.243 nan 8.210 nan 0.000 0.413 475 L N 0.353 121.608 121.223 0.054 0.000 2.046 475 L HA -0.238 4.102 4.340 0.000 0.000 0.208 475 L C 2.478 179.338 176.870 -0.017 0.000 1.077 475 L CA 2.065 56.899 54.840 -0.010 0.000 0.747 475 L CB -0.755 41.261 42.059 -0.071 0.000 0.896 475 L HN 0.196 nan 8.230 nan 0.000 0.432 476 H N -0.911 118.191 119.070 0.053 0.000 2.353 476 H HA -0.075 4.481 4.556 0.000 0.000 0.300 476 H C 2.309 177.653 175.328 0.026 0.000 1.090 476 H CA 1.851 57.925 56.048 0.043 0.000 1.327 476 H CB 0.063 29.854 29.762 0.048 0.000 1.383 476 H HN 0.252 nan 8.280 nan 0.000 0.508 477 R N -0.027 120.562 120.500 0.148 0.000 2.148 477 R HA -0.072 4.269 4.340 0.000 0.000 0.227 477 R C 1.848 178.180 176.300 0.053 0.000 1.103 477 R CA 0.989 57.139 56.100 0.083 0.000 0.983 477 R CB -0.013 30.324 30.300 0.062 0.000 0.874 477 R HN 0.318 nan 8.270 nan 0.000 0.451 478 L N -0.118 121.131 121.223 0.042 0.000 2.307 478 L HA -0.009 4.332 4.340 0.000 0.000 0.211 478 L C 1.800 178.680 176.870 0.015 0.000 1.099 478 L CA 0.506 55.359 54.840 0.021 0.000 0.816 478 L CB -0.024 42.041 42.059 0.010 0.000 0.952 478 L HN 0.132 nan 8.230 nan 0.000 0.455 479 L N -0.508 120.725 121.223 0.016 0.000 2.610 479 L HA -0.004 4.336 4.340 0.000 0.000 0.232 479 L C 1.210 178.097 176.870 0.029 0.000 1.149 479 L CA 0.129 54.975 54.840 0.010 0.000 0.872 479 L CB -0.172 41.880 42.059 -0.011 0.000 0.992 479 L HN 0.258 nan 8.230 nan 0.000 0.447 480 Q N 1.438 121.262 119.800 0.040 0.000 2.297 480 Q HA 0.042 4.382 4.340 0.000 0.000 0.267 480 Q C -0.293 175.722 176.000 0.024 0.000 1.006 480 Q CA 0.498 56.324 55.803 0.038 0.000 0.896 480 Q CB 0.773 29.536 28.738 0.042 0.000 1.186 480 Q HN 0.274 nan 8.270 nan 0.000 0.392 481 D N 0.000 120.413 120.400 0.021 0.000 0.000 481 D HA 0.000 4.640 4.640 0.000 0.000 0.000 481 D CA 0.000 54.009 54.000 0.015 0.000 0.000 481 D CB 0.000 40.808 40.800 0.013 0.000 0.000 481 D HN 0.000 nan 8.370 nan 0.000 0.000