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 2zxn_1_C DATA FIRST_RESID 625 DATA SEQUENCE KNHPMLMNLL K 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 625 K HA 0.000 nan 4.320 nan 0.000 0.191 625 K C 0.000 176.447 176.600 -0.255 0.000 0.988 625 K CA 0.000 56.197 56.287 -0.150 0.000 0.838 625 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 626 N N 0.386 118.861 118.700 -0.375 0.000 2.402 626 N HA 0.389 5.130 4.740 0.001 0.000 0.294 626 N C -1.031 174.093 175.510 -0.643 0.000 1.203 626 N CA -0.731 52.111 53.050 -0.347 0.000 0.838 626 N CB 1.066 39.468 38.487 -0.142 0.000 1.306 626 N HN 0.085 nan 8.380 nan 0.000 0.510 627 H N -0.686 118.384 119.070 -0.000 0.000 2.429 627 H HA 0.235 4.791 4.556 -0.000 0.000 0.231 627 H C -2.078 173.250 175.328 -0.000 0.000 1.416 627 H CA -1.346 54.702 56.048 -0.000 0.000 1.443 627 H CB 0.700 30.462 29.762 -0.000 0.000 1.591 627 H HN 0.496 nan 8.280 nan 0.000 0.507 628 P HA -0.215 nan 4.420 nan 0.000 0.216 628 P C 1.353 178.679 177.300 0.043 0.000 1.153 628 P CA 1.598 64.719 63.100 0.035 0.000 0.858 628 P CB 0.354 32.061 31.700 0.010 0.000 0.789 629 M N -2.144 117.486 119.600 0.050 0.000 2.193 629 M HA -0.051 4.430 4.480 0.001 0.000 0.265 629 M C 1.986 178.311 176.300 0.041 0.000 1.071 629 M CA 1.118 56.441 55.300 0.039 0.000 1.140 629 M CB -0.822 31.799 32.600 0.035 0.000 1.369 629 M HN -0.083 nan 8.290 nan 0.000 0.423 630 L N 0.601 121.860 121.223 0.061 0.000 2.131 630 L HA -0.144 4.196 4.340 0.001 0.000 0.210 630 L C 2.361 179.249 176.870 0.030 0.000 1.092 630 L CA 1.792 56.655 54.840 0.038 0.000 0.759 630 L CB -0.636 41.440 42.059 0.028 0.000 0.903 630 L HN 0.288 nan 8.230 nan 0.000 0.435 631 M N -0.232 119.398 119.600 0.049 0.000 2.077 631 M HA -0.194 4.287 4.480 0.001 0.000 0.261 631 M C 2.064 178.378 176.300 0.022 0.000 1.070 631 M CA 2.236 57.558 55.300 0.036 0.000 1.125 631 M CB -0.783 31.845 32.600 0.046 0.000 1.339 631 M HN 0.402 nan 8.290 nan 0.000 0.409 632 N N -0.464 118.250 118.700 0.023 0.000 2.104 632 N HA -0.152 4.589 4.740 0.001 0.000 0.190 632 N C 1.543 177.060 175.510 0.011 0.000 1.024 632 N CA 1.793 54.852 53.050 0.015 0.000 0.853 632 N CB -0.250 38.245 38.487 0.014 0.000 1.008 632 N HN 0.493 nan 8.380 nan 0.000 0.424 633 L N -0.133 121.097 121.223 0.012 0.000 2.217 633 L HA -0.042 4.299 4.340 0.001 0.000 0.211 633 L C 2.038 178.911 176.870 0.004 0.000 1.107 633 L CA 0.481 55.325 54.840 0.007 0.000 0.783 633 L CB -0.188 41.875 42.059 0.007 0.000 0.919 633 L HN 0.299 nan 8.230 nan 0.000 0.442 634 L N -0.179 121.047 121.223 0.004 0.000 2.162 634 L HA -0.057 4.284 4.340 0.001 0.000 0.205 634 L C 1.589 178.460 176.870 0.002 0.000 1.086 634 L CA 0.256 55.097 54.840 0.001 0.000 0.778 634 L CB -0.160 41.898 42.059 -0.002 0.000 0.928 634 L HN 0.277 nan 8.230 nan 0.000 0.446 635 K N 0.000 120.403 120.400 0.005 0.000 0.000 635 K HA 0.000 4.321 4.320 0.001 0.000 0.000 635 K CA 0.000 56.290 56.287 0.005 0.000 0.000 635 K CB 0.000 32.504 32.500 0.007 0.000 0.000 635 K HN 0.000 nan 8.250 nan 0.000 0.000