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 1j2x_1_B DATA FIRST_RESID 944 DATA SEQUENCE SEADEMAKAL EAELNDLM 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 944 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 944 S C 0.000 174.600 174.600 -0.000 0.000 1.055 944 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 944 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 945 E N 0.702 120.902 120.200 -0.000 0.000 2.152 945 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 945 E C 1.831 178.431 176.600 -0.000 0.000 0.983 945 E CA 1.188 57.588 56.400 -0.000 0.000 0.818 945 E CB -0.305 29.395 29.700 -0.000 0.000 0.758 945 E HN 0.632 8.992 8.360 -0.000 0.000 0.467 946 A N 1.424 124.244 122.820 -0.000 0.000 1.933 946 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 946 A C 1.790 179.374 177.584 -0.000 0.000 1.175 946 A CA 1.711 53.748 52.037 -0.000 0.000 0.628 946 A CB -0.396 18.604 19.000 -0.000 0.000 0.814 946 A HN 0.286 8.436 8.150 -0.000 0.000 0.444 947 D N -0.207 120.193 120.400 -0.000 0.000 2.117 947 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 947 D C 1.791 178.091 176.300 -0.000 0.000 0.987 947 D CA 1.250 55.250 54.000 -0.000 0.000 0.829 947 D CB -0.213 40.587 40.800 -0.000 0.000 0.961 947 D HN 0.411 8.781 8.370 -0.000 0.000 0.460 948 E N 0.681 120.881 120.200 -0.000 0.000 2.047 948 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 948 E C 2.315 178.915 176.600 -0.000 0.000 0.987 948 E CA 0.533 56.933 56.400 -0.000 0.000 0.799 948 E CB -0.360 29.340 29.700 -0.000 0.000 0.752 948 E HN 0.395 8.755 8.360 -0.000 0.000 0.449 949 M N 0.408 120.008 119.600 -0.000 0.000 2.159 949 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 949 M C 2.381 178.681 176.300 -0.000 0.000 1.063 949 M CA 1.586 56.886 55.300 -0.000 0.000 1.110 949 M CB -0.349 32.251 32.600 -0.000 0.000 1.374 949 M HN 0.065 8.355 8.290 -0.000 0.000 0.411 950 A N 0.659 123.479 122.820 -0.000 0.000 1.902 950 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 950 A C 2.123 179.707 177.584 -0.000 0.000 1.181 950 A CA 1.701 53.738 52.037 -0.000 0.000 0.623 950 A CB -0.491 18.509 19.000 -0.000 0.000 0.818 950 A HN 0.430 8.580 8.150 -0.000 0.000 0.443 951 K N -0.360 120.040 120.400 -0.000 0.000 2.057 951 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 951 K C 2.296 178.896 176.600 -0.000 0.000 1.050 951 K CA 1.073 57.360 56.287 -0.000 0.000 0.935 951 K CB -0.312 32.188 32.500 -0.000 0.000 0.715 951 K HN 0.433 8.683 8.250 -0.000 0.000 0.439 952 A N 1.337 124.157 122.820 -0.000 0.000 1.933 952 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 952 A C 2.059 179.643 177.584 -0.000 0.000 1.175 952 A CA 1.098 53.135 52.037 -0.000 0.000 0.628 952 A CB -0.406 18.594 19.000 -0.000 0.000 0.814 952 A HN 0.207 8.357 8.150 -0.000 0.000 0.444 953 L N 0.215 121.438 121.223 -0.000 0.000 2.044 953 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 953 L C 2.146 179.016 176.870 -0.000 0.000 1.075 953 L CA 2.292 57.132 54.840 -0.000 0.000 0.747 953 L CB -0.869 41.190 42.059 -0.000 0.000 0.903 953 L HN 0.515 8.745 8.230 -0.000 0.000 0.435 954 E N -0.394 119.806 120.200 -0.000 0.000 2.110 954 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 954 E C 2.091 178.691 176.600 -0.000 0.000 0.988 954 E CA 1.129 57.529 56.400 -0.000 0.000 0.804 954 E CB -0.273 29.427 29.700 -0.000 0.000 0.745 954 E HN 0.633 8.993 8.360 -0.000 0.000 0.458 955 A N 1.365 124.185 122.820 -0.000 0.000 1.968 955 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 955 A C 2.043 179.627 177.584 -0.000 0.000 1.169 955 A CA 1.482 53.519 52.037 -0.000 0.000 0.638 955 A CB -0.248 18.752 19.000 -0.000 0.000 0.812 955 A HN 0.132 8.282 8.150 -0.000 0.000 0.446 956 E N 0.378 120.578 120.200 -0.000 0.000 2.150 956 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 956 E C 1.653 178.253 176.600 -0.000 0.000 0.985 956 E CA 0.881 57.281 56.400 -0.000 0.000 0.814 956 E CB -0.444 29.256 29.700 -0.000 0.000 0.752 956 E HN 0.587 8.947 8.360 -0.000 0.000 0.466 957 L N 0.683 121.906 121.223 -0.000 0.000 2.362 957 L HA -0.037 4.303 4.340 -0.000 0.000 0.219 957 L C 1.226 178.096 176.870 -0.000 0.000 1.134 957 L CA 0.501 55.341 54.840 -0.000 0.000 0.807 957 L CB -0.338 41.721 42.059 -0.000 0.000 0.927 957 L HN 0.142 8.372 8.230 -0.000 0.000 0.447 958 N N 0.432 119.132 118.700 -0.000 0.000 2.421 958 N HA -0.055 4.685 4.740 -0.000 0.000 0.201 958 N C -0.548 174.962 175.510 -0.000 0.000 1.198 958 N CA 0.446 53.496 53.050 -0.000 0.000 0.838 958 N CB -0.027 38.460 38.487 -0.000 0.000 1.011 958 N HN 0.206 8.586 8.380 -0.000 0.000 0.463 959 D N 0.288 120.688 120.400 -0.000 0.000 2.800 959 D HA -0.164 4.476 4.640 -0.000 0.000 0.248 959 D C 0.348 176.648 176.300 -0.000 0.000 1.091 959 D CA 0.298 54.298 54.000 -0.000 0.000 0.746 959 D CB -0.989 39.811 40.800 -0.000 0.000 1.062 959 D HN 0.242 8.612 8.370 -0.000 0.000 0.431 960 L N 0.256 121.479 121.223 -0.000 0.000 2.543 960 L HA 0.411 4.751 4.340 -0.000 0.000 0.181 960 L C 1.364 178.234 176.870 -0.000 0.000 1.437 960 L CA 0.216 55.056 54.840 -0.000 0.000 3.059 960 L CB -0.221 41.838 42.059 -0.000 0.000 2.916 960 L HN 0.302 8.532 8.230 -0.000 0.000 1.037 961 M N 0.000 119.600 119.600 -0.000 0.000 0.000 961 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 961 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 961 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 961 M HN 0.000 8.290 8.290 -0.000 0.000 0.000