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 2zmj_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 0.000 176.474 176.600 -0.210 0.000 0.988 625 K CA 0.000 56.228 56.287 -0.099 0.000 0.838 625 K CB 0.000 32.392 32.500 -0.181 0.000 1.064 626 N N 2.238 120.896 118.700 -0.070 0.000 2.394 626 N HA -0.133 4.609 4.740 0.003 0.000 0.288 626 N C -1.826 173.586 175.510 -0.164 0.000 1.501 626 N CA 0.797 53.827 53.050 -0.035 0.000 0.707 626 N CB -0.583 37.878 38.487 -0.043 0.000 0.936 626 N HN 0.300 nan 8.380 nan 0.000 0.475 627 H N 3.985 123.055 119.070 -0.000 0.000 2.643 627 H HA 0.308 4.864 4.556 -0.000 0.000 0.259 627 H C -1.479 173.849 175.328 -0.000 0.000 1.298 627 H CA -1.488 54.560 56.048 -0.000 0.000 1.301 627 H CB 1.034 30.796 29.762 -0.000 0.000 1.422 627 H HN 0.322 nan 8.280 nan 0.000 0.521 628 P HA -0.256 nan 4.420 nan 0.000 0.216 628 P C 1.197 178.525 177.300 0.046 0.000 1.167 628 P CA 1.738 64.862 63.100 0.039 0.000 0.914 628 P CB 0.331 32.039 31.700 0.014 0.000 0.793 629 M N -2.526 117.104 119.600 0.050 0.000 2.287 629 M HA -0.033 4.448 4.480 0.003 0.000 0.266 629 M C 2.020 178.344 176.300 0.040 0.000 1.079 629 M CA 0.959 56.282 55.300 0.038 0.000 1.146 629 M CB -0.770 31.849 32.600 0.032 0.000 1.374 629 M HN -0.105 nan 8.290 nan 0.000 0.435 630 L N 0.604 121.863 121.223 0.059 0.000 2.017 630 L HA -0.145 4.197 4.340 0.003 0.000 0.208 630 L C 2.449 179.334 176.870 0.025 0.000 1.073 630 L CA 1.946 56.807 54.840 0.035 0.000 0.745 630 L CB -0.722 41.353 42.059 0.027 0.000 0.894 630 L HN 0.302 nan 8.230 nan 0.000 0.432 631 M N -0.111 119.517 119.600 0.045 0.000 2.106 631 M HA -0.265 4.217 4.480 0.003 0.000 0.259 631 M C 1.980 178.292 176.300 0.021 0.000 1.068 631 M CA 2.252 57.571 55.300 0.032 0.000 1.100 631 M CB -0.651 31.977 32.600 0.046 0.000 1.351 631 M HN 0.490 nan 8.290 nan 0.000 0.404 632 N N -0.552 118.161 118.700 0.022 0.000 2.270 632 N HA -0.072 4.669 4.740 0.003 0.000 0.181 632 N C 1.371 176.887 175.510 0.011 0.000 1.016 632 N CA 1.266 54.325 53.050 0.015 0.000 0.870 632 N CB -0.192 38.304 38.487 0.015 0.000 0.979 632 N HN 0.520 nan 8.380 nan 0.000 0.431 633 L N -0.299 120.930 121.223 0.011 0.000 2.341 633 L HA 0.084 4.426 4.340 0.003 0.000 0.214 633 L C 1.837 178.708 176.870 0.002 0.000 1.115 633 L CA 0.283 55.126 54.840 0.006 0.000 0.820 633 L CB -0.087 41.975 42.059 0.006 0.000 0.944 633 L HN 0.251 nan 8.230 nan 0.000 0.452 634 L N -0.145 121.079 121.223 0.002 0.000 2.127 634 L HA -0.056 4.285 4.340 0.003 0.000 0.203 634 L C 1.450 178.320 176.870 -0.000 0.000 1.080 634 L CA 0.282 55.120 54.840 -0.002 0.000 0.768 634 L CB -0.225 41.831 42.059 -0.005 0.000 0.924 634 L HN 0.249 nan 8.230 nan 0.000 0.444 635 K N 0.000 120.402 120.400 0.003 0.000 0.000 635 K HA 0.000 4.322 4.320 0.003 0.000 0.000 635 K CA 0.000 56.289 56.287 0.003 0.000 0.000 635 K CB 0.000 32.503 32.500 0.005 0.000 0.000 635 K HN 0.000 nan 8.250 nan 0.000 0.000