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 2bck_1_F DATA FIRST_RESID 1 DATA SEQUENCE VYGFVRACL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.077 176.094 -0.028 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 Y N 3.461 123.678 120.300 -0.138 0.000 2.607 2 Y HA 0.559 5.109 4.550 -0.000 0.000 0.348 2 Y C 1.325 177.037 175.900 -0.313 0.000 1.261 2 Y CA 2.025 60.019 58.100 -0.178 0.000 1.480 2 Y CB 1.170 39.531 38.460 -0.164 0.000 1.358 2 Y HN 1.179 nan 8.280 nan 0.000 0.630 3 G N 1.667 110.266 108.800 -0.336 0.000 2.537 3 G HA2 0.378 4.338 3.960 -0.000 0.000 0.297 3 G HA3 0.378 4.338 3.960 -0.000 0.000 0.297 3 G C -1.814 172.866 174.900 -0.368 0.000 1.310 3 G CA -0.788 44.111 45.100 -0.334 0.000 1.027 3 G HN 0.454 nan 8.290 nan 0.000 0.505 4 F N 0.187 120.184 119.950 0.078 0.000 2.311 4 F HA 0.388 4.915 4.527 0.000 0.000 0.371 4 F C 0.024 175.861 175.800 0.063 0.000 1.083 4 F CA -0.642 57.405 58.000 0.078 0.000 1.113 4 F CB 1.920 40.948 39.000 0.047 0.000 1.349 4 F HN 0.000 nan 8.300 nan 0.000 0.470 5 V N 5.210 125.238 119.914 0.190 0.000 2.240 5 V HA 0.345 4.465 4.120 -0.000 0.000 0.265 5 V C 0.697 176.861 176.094 0.115 0.000 1.073 5 V CA -0.469 61.911 62.300 0.133 0.000 0.857 5 V CB 0.389 32.287 31.823 0.125 0.000 1.114 5 V HN 0.645 nan 8.190 nan 0.000 0.469 6 R N 1.923 122.488 120.500 0.108 0.000 2.404 6 R HA 0.396 4.736 4.340 -0.000 0.000 0.237 6 R C 0.869 177.201 176.300 0.054 0.000 0.907 6 R CA 0.176 56.324 56.100 0.080 0.000 1.063 6 R CB 0.659 31.010 30.300 0.084 0.000 1.134 6 R HN 0.558 nan 8.270 nan 0.000 0.529 7 A N 1.504 124.354 122.820 0.051 0.000 2.409 7 A HA 0.327 4.647 4.320 -0.000 0.000 0.262 7 A C 0.258 177.859 177.584 0.029 0.000 1.113 7 A CA -0.293 51.766 52.037 0.035 0.000 0.790 7 A CB 0.173 19.193 19.000 0.032 0.000 1.046 7 A HN 0.288 nan 8.150 nan 0.000 0.496 8 C N 2.735 122.049 119.300 0.023 0.000 2.398 8 C HA 0.521 4.981 4.460 -0.000 0.000 0.364 8 C C 0.866 175.866 174.990 0.016 0.000 1.219 8 C CA -0.625 58.404 59.018 0.019 0.000 2.312 8 C CB -0.044 27.706 27.740 0.016 0.000 2.428 8 C HN 0.808 nan 8.230 nan 0.000 0.564 9 L N 0.000 121.232 121.223 0.014 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.847 54.840 0.012 0.000 0.813 9 L CB 0.000 42.065 42.059 0.011 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502