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 3i6k_1_C DATA FIRST_RESID 0 DATA SEQUENCE TLACFVLAAV 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.690 174.700 -0.016 0.000 1.109 0 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 0 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 1 L N 1.852 123.057 121.223 -0.030 0.000 2.474 1 L HA 0.592 4.933 4.340 0.000 0.000 0.259 1 L C 1.580 178.409 176.870 -0.068 0.000 1.232 1 L CA -0.707 54.101 54.840 -0.053 0.000 0.821 1 L CB 0.041 42.057 42.059 -0.070 0.000 1.108 1 L HN 1.078 nan 8.230 nan 0.000 0.495 2 A N 0.190 122.937 122.820 -0.122 0.000 2.531 2 A HA 0.002 4.322 4.320 0.000 0.000 0.236 2 A C 0.971 178.413 177.584 -0.236 0.000 1.062 2 A CA 0.116 52.036 52.037 -0.195 0.000 0.760 2 A CB 0.185 18.918 19.000 -0.446 0.000 0.995 2 A HN 1.032 nan 8.150 nan 0.000 0.501 3 C N 3.411 122.650 119.300 -0.101 0.000 2.505 3 C HA 0.288 4.748 4.460 0.000 0.000 0.279 3 C C 1.279 176.247 174.990 -0.037 0.000 1.316 3 C CA 0.463 59.466 59.018 -0.024 0.000 1.720 3 C CB -1.745 26.045 27.740 0.084 0.000 2.050 3 C HN 0.799 nan 8.230 nan 0.000 0.493 4 F N 2.829 122.779 119.950 -0.000 0.000 2.480 4 F HA 0.504 5.031 4.527 -0.000 0.000 0.319 4 F C 0.371 176.171 175.800 -0.000 0.000 1.230 4 F CA -0.880 57.120 58.000 -0.000 0.000 1.285 4 F CB -0.603 38.397 39.000 -0.000 0.000 1.208 4 F HN 0.193 nan 8.300 nan 0.000 0.579 5 V N 1.217 121.213 119.914 0.136 0.000 2.614 5 V HA 0.357 4.477 4.120 0.000 0.000 0.291 5 V C -0.249 175.909 176.094 0.107 0.000 1.049 5 V CA -0.950 61.376 62.300 0.042 0.000 1.038 5 V CB 0.569 32.429 31.823 0.063 0.000 0.980 5 V HN 0.763 nan 8.190 nan 0.000 0.481 6 L N 5.423 126.641 121.223 -0.009 0.000 2.290 6 L HA 0.640 4.980 4.340 0.000 0.000 0.284 6 L C 1.014 177.929 176.870 0.074 0.000 1.078 6 L CA -0.190 54.677 54.840 0.045 0.000 0.815 6 L CB 1.062 43.093 42.059 -0.047 0.000 1.162 6 L HN 0.974 nan 8.230 nan 0.000 0.435 7 A N 3.045 125.932 122.820 0.111 0.000 2.531 7 A HA 0.481 4.801 4.320 0.000 0.000 0.236 7 A C 0.558 178.168 177.584 0.044 0.000 1.062 7 A CA 0.029 52.108 52.037 0.071 0.000 0.760 7 A CB 0.199 19.240 19.000 0.068 0.000 0.995 7 A HN 0.825 nan 8.150 nan 0.000 0.501 8 A N 1.871 124.709 122.820 0.031 0.000 2.332 8 A HA 0.526 4.846 4.320 0.000 0.000 0.258 8 A C 0.807 178.403 177.584 0.020 0.000 1.087 8 A CA 0.121 52.170 52.037 0.020 0.000 0.802 8 A CB -0.171 18.838 19.000 0.015 0.000 1.042 8 A HN 2.132 nan 8.150 nan 0.000 0.489 9 V N 0.000 119.923 119.914 0.015 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.308 62.300 0.014 0.000 1.235 9 V CB 0.000 31.829 31.823 0.011 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556