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 2zxm_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 0.000 176.544 176.600 -0.093 0.000 0.988 625 K CA 0.000 56.342 56.287 0.091 0.000 0.838 625 K CB 0.000 32.523 32.500 0.038 0.000 1.064 626 N N 1.686 120.343 118.700 -0.070 0.000 2.771 626 N HA -0.147 4.594 4.740 0.001 0.000 0.249 626 N C -1.641 173.688 175.510 -0.300 0.000 1.069 626 N CA 0.904 53.864 53.050 -0.151 0.000 0.688 626 N CB -1.544 36.846 38.487 -0.162 0.000 0.928 626 N HN 0.768 nan 8.380 nan 0.000 0.551 627 H N -1.017 118.053 119.070 -0.000 0.000 2.697 627 H HA 0.271 4.827 4.556 -0.000 0.000 0.270 627 H C -1.448 173.880 175.328 -0.000 0.000 1.188 627 H CA -1.537 54.511 56.048 -0.000 0.000 1.322 627 H CB 1.143 30.905 29.762 -0.000 0.000 1.405 627 H HN 0.039 nan 8.280 nan 0.000 0.502 628 P HA -0.169 nan 4.420 nan 0.000 0.214 628 P C 1.153 178.484 177.300 0.052 0.000 1.163 628 P CA 1.483 64.610 63.100 0.045 0.000 0.883 628 P CB 0.380 32.092 31.700 0.021 0.000 0.788 629 M N -2.222 117.414 119.600 0.059 0.000 2.394 629 M HA 0.027 4.507 4.480 0.001 0.000 0.266 629 M C 1.918 178.242 176.300 0.040 0.000 1.098 629 M CA 0.730 56.056 55.300 0.043 0.000 1.149 629 M CB -0.540 32.082 32.600 0.037 0.000 1.369 629 M HN -0.101 nan 8.290 nan 0.000 0.450 630 L N 0.528 121.787 121.223 0.060 0.000 2.141 630 L HA -0.063 4.277 4.340 0.001 0.000 0.209 630 L C 2.174 179.047 176.870 0.005 0.000 1.094 630 L CA 1.759 56.607 54.840 0.014 0.000 0.763 630 L CB -0.389 41.644 42.059 -0.044 0.000 0.908 630 L HN 0.290 nan 8.230 nan 0.000 0.437 631 M N -1.208 118.413 119.600 0.035 0.000 2.435 631 M HA -0.079 4.401 4.480 0.001 0.000 0.265 631 M C 1.760 178.071 176.300 0.017 0.000 1.104 631 M CA 1.127 56.441 55.300 0.024 0.000 1.140 631 M CB -0.083 32.544 32.600 0.045 0.000 1.372 631 M HN 0.434 nan 8.290 nan 0.000 0.456 632 N N 0.072 118.784 118.700 0.020 0.000 2.396 632 N HA -0.055 4.686 4.740 0.001 0.000 0.180 632 N C 1.230 176.744 175.510 0.008 0.000 1.028 632 N CA 0.910 53.968 53.050 0.014 0.000 0.893 632 N CB -0.009 38.488 38.487 0.015 0.000 0.967 632 N HN 0.395 nan 8.380 nan 0.000 0.440 633 L N -0.262 120.964 121.223 0.005 0.000 2.509 633 L HA 0.123 4.463 4.340 0.001 0.000 0.222 633 L C 1.500 178.368 176.870 -0.003 0.000 1.123 633 L CA 0.150 54.990 54.840 0.000 0.000 0.856 633 L CB 0.007 42.065 42.059 -0.002 0.000 0.985 633 L HN 0.248 nan 8.230 nan 0.000 0.456 634 L N -0.256 120.965 121.223 -0.004 0.000 2.221 634 L HA 0.016 4.356 4.340 0.001 0.000 0.202 634 L C 1.395 178.264 176.870 -0.003 0.000 1.074 634 L CA 0.323 55.159 54.840 -0.006 0.000 0.795 634 L CB -0.119 41.934 42.059 -0.010 0.000 0.960 634 L HN 0.234 nan 8.230 nan 0.000 0.458 635 K N 0.000 120.400 120.400 0.001 0.000 0.000 635 K HA 0.000 4.320 4.320 0.001 0.000 0.000 635 K CA 0.000 56.288 56.287 0.002 0.000 0.000 635 K CB 0.000 32.503 32.500 0.004 0.000 0.000 635 K HN 0.000 nan 8.250 nan 0.000 0.000