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 2pv2_1_F DATA FIRST_RESID 1 DATA SEQUENCE NFTLKFWDIF RK 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.535 175.510 0.042 0.000 1.280 1 N CA 0.000 53.001 53.050 -0.081 0.000 0.885 1 N CB 0.000 38.440 38.487 -0.078 0.000 1.341 2 F N 1.659 121.667 119.950 0.096 0.000 2.732 2 F HA 0.389 4.926 4.527 0.017 0.000 0.303 2 F C 1.607 177.547 175.800 0.233 0.000 1.110 2 F CA -0.077 57.994 58.000 0.118 0.000 1.355 2 F CB -1.012 38.075 39.000 0.145 0.000 1.081 2 F HN 0.299 nan 8.300 nan 0.000 0.565 3 T N 1.847 116.702 114.554 0.502 0.000 2.607 3 T HA -0.194 4.178 4.350 0.037 0.000 0.267 3 T C 2.036 176.991 174.700 0.426 0.000 1.049 3 T CA 2.317 64.684 62.100 0.445 0.000 1.162 3 T CB -0.449 68.562 68.868 0.239 0.000 0.863 3 T HN 0.407 nan 8.240 nan 0.000 0.424 4 L N -0.003 121.423 121.223 0.339 0.000 2.341 4 L HA 0.093 4.455 4.340 0.037 0.000 0.214 4 L C 2.542 179.575 176.870 0.271 0.000 1.115 4 L CA 0.791 55.840 54.840 0.350 0.000 0.820 4 L CB -0.374 41.831 42.059 0.244 0.000 0.944 4 L HN 0.213 nan 8.230 nan 0.000 0.452 5 K N -0.056 120.461 120.400 0.194 0.000 2.097 5 K HA -0.142 4.200 4.320 0.037 0.000 0.206 5 K C 2.012 178.623 176.600 0.018 0.000 1.049 5 K CA 1.429 57.741 56.287 0.043 0.000 0.933 5 K CB -0.124 32.343 32.500 -0.055 0.000 0.717 5 K HN 0.073 nan 8.250 nan 0.000 0.442 6 F N -0.380 119.674 119.950 0.174 0.000 2.163 6 F HA -0.163 4.379 4.527 0.025 0.000 0.297 6 F C 2.224 178.223 175.800 0.332 0.000 1.094 6 F CA 0.766 58.860 58.000 0.157 0.000 1.290 6 F CB -0.495 38.583 39.000 0.130 0.000 1.017 6 F HN 0.179 nan 8.300 nan 0.000 0.483 7 W N 1.865 123.388 121.300 0.371 0.000 2.342 7 W HA -0.203 4.478 4.660 0.036 0.000 0.297 7 W C 1.864 178.518 176.519 0.226 0.000 1.213 7 W CA 1.600 59.148 57.345 0.338 0.000 1.251 7 W CB -0.850 28.741 29.460 0.219 0.000 1.136 7 W HN 0.014 nan 8.180 nan 0.000 0.526 8 D N -0.067 120.464 120.400 0.219 0.000 2.182 8 D HA -0.201 4.461 4.640 0.037 0.000 0.201 8 D C 2.221 178.501 176.300 -0.034 0.000 0.986 8 D CA 1.795 55.797 54.000 0.004 0.000 0.847 8 D CB -0.578 40.209 40.800 -0.021 0.000 0.942 8 D HN 0.248 nan 8.370 nan 0.000 0.467 9 I N -0.342 120.177 120.570 -0.085 0.000 2.361 9 I HA -0.231 3.961 4.170 0.037 0.000 0.251 9 I C 1.494 177.388 176.117 -0.372 0.000 1.133 9 I CA 0.780 61.894 61.300 -0.310 0.000 1.413 9 I CB -0.159 37.521 38.000 -0.532 0.000 1.073 9 I HN -0.086 nan 8.210 nan 0.000 0.424 10 F N 0.411 120.446 119.950 0.142 0.000 2.754 10 F HA 0.178 4.725 4.527 0.033 0.000 0.297 10 F C 1.306 177.160 175.800 0.091 0.000 1.122 10 F CA -0.132 57.950 58.000 0.138 0.000 1.400 10 F CB -0.292 38.839 39.000 0.217 0.000 1.117 10 F HN -0.235 nan 8.300 nan 0.000 0.587 11 R N 2.553 123.142 120.500 0.148 0.000 2.537 11 R HA 0.221 4.583 4.340 0.037 0.000 0.280 11 R C 0.232 176.545 176.300 0.022 0.000 1.058 11 R CA 0.109 56.228 56.100 0.031 0.000 1.057 11 R CB 0.639 30.859 30.300 -0.134 0.000 0.973 11 R HN 0.273 nan 8.270 nan 0.000 0.438 12 K N 0.000 120.416 120.400 0.027 0.000 2.780 12 K HA 0.000 4.342 4.320 0.037 0.000 0.191 12 K CA 0.000 56.299 56.287 0.019 0.000 0.838 12 K CB 0.000 32.525 32.500 0.042 0.000 1.064 12 K HN 0.000 nan 8.250 nan 0.000 0.543