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 2zy0_1_D 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 0.000 176.260 176.600 -0.567 0.000 0.988 471 K CA 0.000 56.042 56.287 -0.408 0.000 0.838 471 K CB 0.000 32.340 32.500 -0.266 0.000 1.064 472 H N 0.435 119.562 119.070 0.096 0.000 2.581 472 H HA -0.199 4.357 4.556 -0.000 0.000 0.308 472 H C -0.054 175.368 175.328 0.157 0.000 0.924 472 H CA 1.071 57.167 56.048 0.081 0.000 1.005 472 H CB -0.962 28.807 29.762 0.011 0.000 1.612 472 H HN 0.432 nan 8.280 nan 0.000 0.332 473 K N 1.875 122.382 120.400 0.179 0.000 1.973 473 K HA -0.056 4.264 4.320 -0.000 0.000 0.212 473 K C 2.431 179.124 176.600 0.155 0.000 1.047 473 K CA 1.708 58.093 56.287 0.162 0.000 0.937 473 K CB 0.063 32.610 32.500 0.078 0.000 0.721 473 K HN 0.410 nan 8.250 nan 0.000 0.440 474 I N 1.293 121.922 120.570 0.097 0.000 2.145 474 I HA -0.314 3.856 4.170 -0.000 0.000 0.244 474 I C 2.442 178.587 176.117 0.047 0.000 1.075 474 I CA 0.919 62.255 61.300 0.061 0.000 1.332 474 I CB -0.423 37.600 38.000 0.038 0.000 1.033 474 I HN 0.127 nan 8.210 nan 0.000 0.410 475 L N 0.491 121.726 121.223 0.019 0.000 2.042 475 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 475 L C 2.452 179.287 176.870 -0.059 0.000 1.076 475 L CA 2.083 56.887 54.840 -0.060 0.000 0.749 475 L CB -0.826 41.139 42.059 -0.157 0.000 0.893 475 L HN 0.221 nan 8.230 nan 0.000 0.432 476 H N -0.970 118.139 119.070 0.065 0.000 2.326 476 H HA -0.056 4.500 4.556 0.000 0.000 0.301 476 H C 2.352 177.699 175.328 0.031 0.000 1.081 476 H CA 1.791 57.870 56.048 0.052 0.000 1.334 476 H CB 0.010 29.807 29.762 0.059 0.000 1.385 476 H HN 0.258 nan 8.280 nan 0.000 0.504 477 R N 0.253 120.845 120.500 0.154 0.000 2.091 477 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 477 R C 2.052 178.386 176.300 0.056 0.000 1.136 477 R CA 1.295 57.447 56.100 0.086 0.000 0.959 477 R CB -0.217 30.122 30.300 0.064 0.000 0.856 477 R HN 0.292 nan 8.270 nan 0.000 0.437 478 L N 0.223 121.472 121.223 0.043 0.000 2.313 478 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 478 L C 1.968 178.850 176.870 0.020 0.000 1.119 478 L CA 0.591 55.445 54.840 0.023 0.000 0.809 478 L CB -0.127 41.938 42.059 0.010 0.000 0.933 478 L HN 0.171 nan 8.230 nan 0.000 0.449 479 L N -0.618 120.622 121.223 0.028 0.000 2.478 479 L HA -0.099 4.241 4.340 -0.000 0.000 0.223 479 L C 2.488 179.380 176.870 0.036 0.000 1.140 479 L CA 0.471 55.326 54.840 0.025 0.000 0.842 479 L CB -0.160 41.913 42.059 0.022 0.000 0.953 479 L HN 0.386 nan 8.230 nan 0.000 0.452 480 Q N 0.114 119.939 119.800 0.042 0.000 1.911 480 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 480 Q C 0.011 176.025 176.000 0.023 0.000 0.976 480 Q CA 1.565 57.389 55.803 0.035 0.000 0.845 480 Q CB 0.478 29.237 28.738 0.036 0.000 0.903 480 Q HN 0.504 nan 8.270 nan 0.000 0.437 481 D N 0.000 120.412 120.400 0.020 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 0.014 0.000 0.000 481 D CB 0.000 40.807 40.800 0.012 0.000 0.000 481 D HN 0.000 nan 8.370 nan 0.000 0.000