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 1mv9_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 0.000 176.371 176.600 -0.381 0.000 0.988 471 K CA 0.000 56.052 56.287 -0.392 0.000 0.838 471 K CB 0.000 32.257 32.500 -0.405 0.000 1.064 472 H N 2.975 122.091 119.070 0.076 0.000 2.726 472 H HA 0.191 4.748 4.556 0.000 0.000 0.244 472 H C 0.602 176.047 175.328 0.196 0.000 1.669 472 H CA 0.094 56.232 56.048 0.150 0.000 1.293 472 H CB 0.886 30.760 29.762 0.187 0.000 1.640 472 H HN 0.433 nan 8.280 nan 0.000 0.553 473 K N 2.026 122.496 120.400 0.116 0.000 2.013 473 K HA -0.218 4.103 4.320 0.000 0.000 0.225 473 K C 1.595 178.268 176.600 0.122 0.000 1.056 473 K CA 1.859 58.190 56.287 0.075 0.000 0.971 473 K CB 0.008 32.525 32.500 0.028 0.000 0.731 473 K HN 0.364 nan 8.250 nan 0.000 0.450 474 I N 0.516 121.150 120.570 0.105 0.000 2.127 474 I HA -0.304 3.866 4.170 0.000 0.000 0.241 474 I C 2.454 178.626 176.117 0.091 0.000 1.075 474 I CA 0.966 62.315 61.300 0.082 0.000 1.334 474 I CB -0.400 37.635 38.000 0.059 0.000 1.040 474 I HN 0.295 nan 8.210 nan 0.000 0.405 475 L N 0.519 121.806 121.223 0.107 0.000 2.042 475 L HA -0.260 4.080 4.340 0.000 0.000 0.210 475 L C 2.468 179.364 176.870 0.043 0.000 1.076 475 L CA 2.106 56.978 54.840 0.055 0.000 0.749 475 L CB -0.892 41.181 42.059 0.023 0.000 0.893 475 L HN 0.203 nan 8.230 nan 0.000 0.432 476 H N -0.666 118.434 119.070 0.051 0.000 2.321 476 H HA -0.076 4.480 4.556 0.000 0.000 0.300 476 H C 2.389 177.731 175.328 0.024 0.000 1.087 476 H CA 2.096 58.166 56.048 0.038 0.000 1.319 476 H CB -0.035 29.750 29.762 0.037 0.000 1.379 476 H HN 0.266 nan 8.280 nan 0.000 0.501 477 R N 0.033 120.625 120.500 0.154 0.000 2.091 477 R HA -0.112 4.228 4.340 0.000 0.000 0.238 477 R C 2.235 178.566 176.300 0.052 0.000 1.136 477 R CA 1.389 57.539 56.100 0.084 0.000 0.959 477 R CB -0.311 30.026 30.300 0.062 0.000 0.856 477 R HN 0.291 nan 8.270 nan 0.000 0.437 478 L N 0.326 121.574 121.223 0.042 0.000 2.109 478 L HA -0.139 4.201 4.340 0.000 0.000 0.207 478 L C 2.271 179.147 176.870 0.010 0.000 1.086 478 L CA 1.000 55.853 54.840 0.021 0.000 0.760 478 L CB -0.296 41.772 42.059 0.014 0.000 0.910 478 L HN 0.202 nan 8.230 nan 0.000 0.437 479 L N -0.607 120.617 121.223 0.002 0.000 2.156 479 L HA -0.159 4.181 4.340 0.000 0.000 0.208 479 L C 2.759 179.631 176.870 0.002 0.000 1.095 479 L CA 0.766 55.598 54.840 -0.013 0.000 0.770 479 L CB -0.514 41.515 42.059 -0.051 0.000 0.914 479 L HN 0.381 nan 8.230 nan 0.000 0.439 480 Q N 0.664 120.477 119.800 0.022 0.000 2.050 480 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 480 Q C 0.284 176.296 176.000 0.020 0.000 0.980 480 Q CA 1.256 57.077 55.803 0.030 0.000 0.840 480 Q CB -0.159 28.610 28.738 0.050 0.000 0.898 480 Q HN 0.405 nan 8.270 nan 0.000 0.424 481 D N 0.000 120.412 120.400 0.019 0.000 0.000 481 D HA 0.000 4.640 4.640 0.000 0.000 0.000 481 D CA 0.000 54.008 54.000 0.014 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