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 1ycq_1_B DATA FIRST_RESID 17 DATA SEQUENCE ETFSDLWKLL P 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 17 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 17 E C 0.000 176.630 176.600 0.050 0.000 1.382 17 E CA 0.000 56.419 56.400 0.031 0.000 0.976 17 E CB 0.000 29.714 29.700 0.024 0.000 0.812 18 T N -0.074 114.514 114.554 0.056 0.000 2.902 18 T HA 0.335 4.686 4.350 0.000 0.000 0.280 18 T C 0.729 175.503 174.700 0.123 0.000 0.992 18 T CA -0.719 61.437 62.100 0.094 0.000 1.015 18 T CB 0.919 69.839 68.868 0.087 0.000 1.044 18 T HN 0.468 8.708 8.240 -0.000 0.000 0.520 19 F N 1.805 121.780 119.950 0.043 0.000 2.063 19 F HA -0.184 4.343 4.527 0.000 0.000 0.298 19 F C 2.526 178.390 175.800 0.106 0.000 1.109 19 F CA 2.400 60.439 58.000 0.065 0.000 1.212 19 F CB -0.979 38.030 39.000 0.015 0.000 0.973 19 F HN 0.626 8.926 8.300 -0.000 0.000 0.480 20 S N 0.133 115.871 115.700 0.063 0.000 2.383 20 S HA -0.241 4.230 4.470 0.000 0.000 0.229 20 S C 1.631 176.204 174.600 -0.044 0.000 1.030 20 S CA 1.474 59.667 58.200 -0.013 0.000 1.002 20 S CB -0.586 62.665 63.200 0.084 0.000 0.829 20 S HN 0.481 8.791 8.310 -0.000 0.000 0.467 21 D N 1.145 121.534 120.400 -0.018 0.000 2.084 21 D HA -0.038 4.602 4.640 0.000 0.000 0.194 21 D C 1.908 178.178 176.300 -0.049 0.000 0.990 21 D CA 0.737 54.726 54.000 -0.018 0.000 0.826 21 D CB -0.289 40.512 40.800 0.002 0.000 0.971 21 D HN 0.164 8.534 8.370 -0.000 0.000 0.453 22 L N 0.055 121.234 121.223 -0.073 0.000 2.017 22 L HA -0.131 4.209 4.340 0.000 0.000 0.208 22 L C 2.310 179.100 176.870 -0.133 0.000 1.073 22 L CA 1.155 55.943 54.840 -0.087 0.000 0.745 22 L CB -1.599 40.428 42.059 -0.054 0.000 0.894 22 L HN 0.358 8.588 8.230 -0.000 0.000 0.432 23 W N 1.335 122.351 121.300 -0.474 0.000 2.342 23 W HA -0.281 4.379 4.660 0.000 0.000 0.297 23 W C 2.427 178.807 176.519 -0.231 0.000 1.213 23 W CA 1.799 58.873 57.345 -0.452 0.000 1.251 23 W CB -0.005 29.015 29.460 -0.733 0.000 1.136 23 W HN 0.256 8.436 8.180 -0.000 0.000 0.526 24 K N 0.054 120.435 120.400 -0.033 0.000 2.362 24 K HA -0.155 4.165 4.320 0.000 0.000 0.200 24 K C 1.467 178.006 176.600 -0.103 0.000 1.046 24 K CA 0.663 56.925 56.287 -0.043 0.000 0.952 24 K CB -0.221 32.278 32.500 -0.002 0.000 0.753 24 K HN 0.074 8.324 8.250 -0.000 0.000 0.466 25 L N 1.796 122.940 121.223 -0.132 0.000 2.653 25 L HA 0.191 4.531 4.340 0.000 0.000 0.231 25 L C 0.029 176.798 176.870 -0.170 0.000 1.153 25 L CA 0.160 54.926 54.840 -0.122 0.000 0.933 25 L CB -0.300 41.705 42.059 -0.090 0.000 1.175 25 L HN 0.166 8.396 8.230 -0.000 0.000 0.473 26 L N 3.372 124.433 121.223 -0.269 0.000 2.597 26 L HA 0.056 4.396 4.340 0.000 0.000 0.271 26 L C -1.046 175.698 176.870 -0.210 0.000 1.157 26 L CA -0.540 54.113 54.840 -0.311 0.000 0.928 26 L CB -0.019 41.712 42.059 -0.547 0.000 1.216 26 L HN 0.188 8.418 8.230 -0.000 0.000 0.481 27 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 27 P CA 0.000 63.034 63.100 -0.110 0.000 0.000 27 P CB 0.000 31.649 31.700 -0.085 0.000 0.000