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 2obh_1_D DATA FIRST_RESID 847 DATA SEQUENCE NWKLLAKGLL IRERLKR 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 847 N HA 0.000 nan 4.740 nan 0.000 0.220 847 N C 0.000 175.474 175.510 -0.061 0.000 1.280 847 N CA 0.000 53.024 53.050 -0.044 0.000 0.885 847 N CB 0.000 38.416 38.487 -0.118 0.000 1.341 848 W N 2.948 124.248 121.300 -0.000 0.000 2.335 848 W HA 0.051 4.711 4.660 -0.000 0.000 0.311 848 W C 2.252 178.771 176.519 -0.000 0.000 1.213 848 W CA 1.500 58.844 57.345 -0.000 0.000 1.274 848 W CB 0.007 29.467 29.460 -0.000 0.000 1.148 848 W HN 0.064 nan 8.180 nan 0.000 0.498 849 K N -0.205 120.341 120.400 0.243 0.000 2.063 849 K HA -0.221 4.097 4.320 -0.003 0.000 0.208 849 K C 1.915 178.566 176.600 0.086 0.000 1.048 849 K CA 1.674 58.044 56.287 0.138 0.000 0.928 849 K CB -0.810 31.747 32.500 0.097 0.000 0.713 849 K HN 0.144 nan 8.250 nan 0.000 0.442 850 L N 1.347 122.604 121.223 0.056 0.000 2.027 850 L HA -0.146 4.192 4.340 -0.003 0.000 0.206 850 L C 1.927 178.809 176.870 0.019 0.000 1.074 850 L CA 1.469 56.323 54.840 0.024 0.000 0.745 850 L CB -0.271 41.789 42.059 0.001 0.000 0.898 850 L HN 0.108 nan 8.230 nan 0.000 0.433 851 L N -0.426 120.803 121.223 0.010 0.000 2.046 851 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 851 L C 2.755 179.651 176.870 0.043 0.000 1.077 851 L CA 1.213 56.052 54.840 -0.001 0.000 0.747 851 L CB -1.079 40.944 42.059 -0.061 0.000 0.896 851 L HN 0.425 nan 8.230 nan 0.000 0.432 852 A N 0.311 123.186 122.820 0.092 0.000 1.877 852 A HA -0.221 4.097 4.320 -0.003 0.000 0.216 852 A C 2.323 179.943 177.584 0.059 0.000 1.186 852 A CA 1.742 53.838 52.037 0.098 0.000 0.620 852 A CB -0.367 18.710 19.000 0.129 0.000 0.822 852 A HN 0.312 nan 8.150 nan 0.000 0.443 853 K N -0.792 119.639 120.400 0.051 0.000 2.148 853 K HA -0.057 4.261 4.320 -0.003 0.000 0.204 853 K C 2.078 178.693 176.600 0.024 0.000 1.050 853 K CA 0.875 57.182 56.287 0.034 0.000 0.942 853 K CB -0.358 32.160 32.500 0.030 0.000 0.724 853 K HN 0.478 nan 8.250 nan 0.000 0.446 854 G N 1.454 110.267 108.800 0.021 0.000 2.418 854 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.217 854 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.217 854 G C 1.472 176.380 174.900 0.014 0.000 1.158 854 G CA 0.498 45.605 45.100 0.012 0.000 0.771 854 G HN 0.086 nan 8.290 nan 0.000 0.545 855 L N -0.131 121.104 121.223 0.020 0.000 2.046 855 L HA -0.018 4.320 4.340 -0.003 0.000 0.208 855 L C 2.882 179.764 176.870 0.020 0.000 1.077 855 L CA 0.627 55.480 54.840 0.021 0.000 0.747 855 L CB -0.346 41.732 42.059 0.031 0.000 0.896 855 L HN 0.181 nan 8.230 nan 0.000 0.432 856 L N -0.784 120.453 121.223 0.023 0.000 2.141 856 L HA -0.202 4.136 4.340 -0.003 0.000 0.209 856 L C 2.427 179.305 176.870 0.014 0.000 1.094 856 L CA 1.105 55.956 54.840 0.019 0.000 0.763 856 L CB -0.293 41.779 42.059 0.021 0.000 0.908 856 L HN 0.229 nan 8.230 nan 0.000 0.437 857 I N -0.512 120.066 120.570 0.013 0.000 2.202 857 I HA -0.283 3.885 4.170 -0.003 0.000 0.242 857 I C 2.846 178.968 176.117 0.008 0.000 1.091 857 I CA 1.074 62.380 61.300 0.010 0.000 1.368 857 I CB -0.284 37.722 38.000 0.009 0.000 1.058 857 I HN 0.255 nan 8.210 nan 0.000 0.410 858 R N 0.984 121.489 120.500 0.008 0.000 2.096 858 R HA -0.273 4.065 4.340 -0.003 0.000 0.240 858 R C 2.213 178.517 176.300 0.007 0.000 1.139 858 R CA 2.077 58.180 56.100 0.006 0.000 0.952 858 R CB -0.161 30.143 30.300 0.006 0.000 0.854 858 R HN 0.165 nan 8.270 nan 0.000 0.436 859 E N 0.368 120.573 120.200 0.009 0.000 2.077 859 E HA -0.159 4.190 4.350 -0.003 0.000 0.193 859 E C 2.027 178.632 176.600 0.007 0.000 0.989 859 E CA 1.414 57.819 56.400 0.008 0.000 0.800 859 E CB -0.059 29.647 29.700 0.011 0.000 0.746 859 E HN 0.257 nan 8.360 nan 0.000 0.452 860 R N -0.494 120.010 120.500 0.007 0.000 2.091 860 R HA -0.099 4.239 4.340 -0.003 0.000 0.238 860 R C 2.394 178.697 176.300 0.005 0.000 1.136 860 R CA 1.363 57.467 56.100 0.006 0.000 0.959 860 R CB -0.298 30.006 30.300 0.007 0.000 0.856 860 R HN 0.247 nan 8.270 nan 0.000 0.437 861 L N 0.610 121.836 121.223 0.005 0.000 2.156 861 L HA -0.077 4.261 4.340 -0.003 0.000 0.208 861 L C 0.523 177.395 176.870 0.003 0.000 1.095 861 L CA 0.873 55.715 54.840 0.004 0.000 0.770 861 L CB -0.181 41.880 42.059 0.004 0.000 0.914 861 L HN 0.034 nan 8.230 nan 0.000 0.439 862 K N 1.309 121.711 120.400 0.004 0.000 2.451 862 K HA 0.036 4.354 4.320 -0.003 0.000 0.280 862 K C 0.416 177.018 176.600 0.003 0.000 1.020 862 K CA -0.155 56.134 56.287 0.003 0.000 1.008 862 K CB 0.411 32.913 32.500 0.004 0.000 0.917 862 K HN 0.106 nan 8.250 nan 0.000 0.478 863 R N 0.000 120.502 120.500 0.003 0.000 0.000 863 R HA 0.000 4.338 4.340 -0.003 0.000 0.000 863 R CA 0.000 56.102 56.100 0.003 0.000 0.000 863 R CB 0.000 30.302 30.300 0.002 0.000 0.000 863 R HN 0.000 nan 8.270 nan 0.000 0.000