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 3bua_1_F DATA FIRST_RESID 498 DATA SEQUENCE RGLALKYLLT PV 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 498 R HA 0.000 nan 4.340 nan 0.000 0.208 498 R C 0.000 176.324 176.300 0.040 0.000 0.893 498 R CA 0.000 56.120 56.100 0.033 0.000 0.921 498 R CB 0.000 30.314 30.300 0.024 0.000 0.687 499 G N 2.320 111.148 108.800 0.047 0.000 2.408 499 G HA2 0.052 4.014 3.960 0.003 0.000 0.215 499 G HA3 0.052 4.014 3.960 0.003 0.000 0.215 499 G C 1.405 176.351 174.900 0.077 0.000 1.156 499 G CA 0.772 45.897 45.100 0.042 0.000 0.793 499 G HN 0.054 nan 8.290 nan 0.000 0.535 500 L N 1.121 122.420 121.223 0.126 0.000 2.082 500 L HA -0.330 4.012 4.340 0.003 0.000 0.223 500 L C 3.222 180.222 176.870 0.215 0.000 1.086 500 L CA 2.214 57.198 54.840 0.240 0.000 0.793 500 L CB -1.092 41.053 42.059 0.144 0.000 0.896 500 L HN 0.377 nan 8.230 nan 0.000 0.441 501 A N -1.375 121.512 122.820 0.111 0.000 2.125 501 A HA -0.127 4.195 4.320 0.003 0.000 0.219 501 A C 2.222 179.846 177.584 0.067 0.000 1.156 501 A CA 1.377 53.463 52.037 0.082 0.000 0.671 501 A CB -0.244 18.784 19.000 0.048 0.000 0.794 501 A HN 0.399 nan 8.150 nan 0.000 0.459 502 L N -1.903 119.351 121.223 0.052 0.000 2.537 502 L HA 0.223 4.565 4.340 0.003 0.000 0.224 502 L C 2.097 178.952 176.870 -0.025 0.000 1.065 502 L CA 0.848 55.697 54.840 0.015 0.000 0.860 502 L CB 0.079 42.141 42.059 0.004 0.000 1.086 502 L HN 0.347 nan 8.230 nan 0.000 0.482 503 K N -1.023 119.352 120.400 -0.041 0.000 2.296 503 K HA -0.069 4.253 4.320 0.003 0.000 0.200 503 K C 0.259 176.577 176.600 -0.470 0.000 1.048 503 K CA 1.201 57.344 56.287 -0.239 0.000 0.966 503 K CB 0.192 32.535 32.500 -0.261 0.000 0.754 503 K HN 0.291 nan 8.250 nan 0.000 0.466 504 Y N 0.738 121.038 120.300 -0.000 0.000 2.716 504 Y HA 0.200 4.750 4.550 -0.000 0.000 0.260 504 Y C -0.532 175.368 175.900 -0.000 0.000 1.141 504 Y CA -1.165 56.935 58.100 -0.000 0.000 1.168 504 Y CB 0.500 38.959 38.460 -0.000 0.000 1.189 504 Y HN -0.058 nan 8.280 nan 0.000 0.549 505 L N 1.705 122.973 121.223 0.076 0.000 2.747 505 L HA -0.168 4.174 4.340 0.003 0.000 0.286 505 L C 0.242 177.146 176.870 0.055 0.000 1.216 505 L CA 1.101 55.972 54.840 0.052 0.000 0.930 505 L CB 0.294 42.362 42.059 0.016 0.000 1.216 505 L HN 0.454 nan 8.230 nan 0.000 0.486 506 L N 3.113 124.368 121.223 0.052 0.000 2.537 506 L HA 0.183 4.524 4.340 0.003 0.000 0.224 506 L C 0.973 177.859 176.870 0.027 0.000 1.065 506 L CA 0.472 55.338 54.840 0.043 0.000 0.860 506 L CB -0.350 41.734 42.059 0.042 0.000 1.086 506 L HN 0.795 nan 8.230 nan 0.000 0.482 507 T N -1.600 112.968 114.554 0.023 0.000 2.929 507 T HA 0.513 4.864 4.350 0.003 0.000 0.284 507 T C -2.420 172.288 174.700 0.012 0.000 1.014 507 T CA -1.799 60.310 62.100 0.016 0.000 1.051 507 T CB 1.441 70.318 68.868 0.014 0.000 1.028 507 T HN -0.141 nan 8.240 nan 0.000 0.485 508 P HA 0.321 nan 4.420 nan 0.000 0.274 508 P C -0.232 177.071 177.300 0.005 0.000 1.231 508 P CA -0.506 62.598 63.100 0.006 0.000 0.790 508 P CB 0.751 32.454 31.700 0.005 0.000 0.951 509 V N 0.000 119.916 119.914 0.004 0.000 2.409 509 V HA 0.000 4.122 4.120 0.003 0.000 0.244 509 V CA 0.000 62.301 62.300 0.003 0.000 1.235 509 V CB 0.000 31.823 31.823 0.001 0.000 1.184 509 V HN 0.000 nan 8.190 nan 0.000 0.556