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 1tb6_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.996 174.990 0.010 0.000 1.270 1 C CA 0.000 59.023 59.018 0.009 0.000 1.963 1 C CB 0.000 27.744 27.740 0.006 0.000 2.134 2 G N 1.414 110.221 108.800 0.011 0.000 2.199 2 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.254 2 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.254 2 G C -0.319 174.592 174.900 0.018 0.000 0.982 2 G CA 0.420 45.526 45.100 0.010 0.000 0.632 2 G HN 1.413 nan 8.290 nan 0.000 0.529 3 L N 1.732 122.971 121.223 0.026 0.000 2.301 3 L HA 0.484 4.824 4.340 -0.000 0.000 0.278 3 L C 0.785 177.689 176.870 0.056 0.000 1.022 3 L CA -0.926 53.938 54.840 0.039 0.000 0.854 3 L CB 1.103 43.181 42.059 0.033 0.000 1.226 3 L HN 0.090 nan 8.230 nan 0.000 0.429 4 R N 3.489 124.041 120.500 0.087 0.000 2.449 4 R HA 0.080 4.420 4.340 -0.000 0.000 0.296 4 R C -1.546 174.826 176.300 0.121 0.000 1.047 4 R CA -1.439 54.739 56.100 0.130 0.000 1.018 4 R CB 0.419 30.855 30.300 0.226 0.000 0.962 4 R HN 0.304 nan 8.270 nan 0.000 0.428 5 P HA -0.166 nan 4.420 nan 0.000 0.216 5 P C 0.476 177.772 177.300 -0.005 0.000 1.150 5 P CA 1.337 64.457 63.100 0.034 0.000 0.843 5 P CB 0.234 31.948 31.700 0.023 0.000 0.787 6 L N -3.974 117.238 121.223 -0.018 0.000 2.653 6 L HA 0.210 4.550 4.340 -0.000 0.000 0.231 6 L C 0.780 177.315 176.870 -0.558 0.000 1.153 6 L CA 0.107 54.799 54.840 -0.246 0.000 0.933 6 L CB -0.204 41.676 42.059 -0.298 0.000 1.175 6 L HN -0.035 nan 8.230 nan 0.000 0.473 7 F N -0.772 119.178 119.950 -0.000 0.000 1.985 7 F HA 0.161 4.688 4.527 -0.000 0.000 0.215 7 F C 1.909 177.709 175.800 -0.000 0.000 1.274 7 F CA -0.421 57.579 58.000 -0.000 0.000 1.258 7 F CB -0.224 38.776 39.000 -0.000 0.000 1.952 7 F HN -0.303 nan 8.300 nan 0.000 0.131 8 E N 1.129 121.470 120.200 0.233 0.000 2.136 8 E HA -0.255 4.095 4.350 -0.000 0.000 0.208 8 E C 1.525 178.167 176.600 0.070 0.000 1.035 8 E CA 2.022 58.492 56.400 0.116 0.000 0.838 8 E CB -0.402 29.348 29.700 0.083 0.000 0.748 8 E HN 0.282 nan 8.360 nan 0.000 0.459 9 K N -0.007 120.429 120.400 0.060 0.000 2.574 9 K HA -0.018 4.302 4.320 -0.000 0.000 0.193 9 K C 0.596 177.201 176.600 0.008 0.000 1.035 9 K CA 0.630 56.934 56.287 0.028 0.000 0.982 9 K CB 0.192 32.706 32.500 0.023 0.000 0.795 9 K HN 0.020 nan 8.250 nan 0.000 0.491 10 K N -0.154 120.247 120.400 0.001 0.000 2.619 10 K HA 0.136 4.456 4.320 -0.000 0.000 0.201 10 K C -0.360 176.232 176.600 -0.014 0.000 1.090 10 K CA 0.017 56.288 56.287 -0.027 0.000 1.063 10 K CB 1.220 33.673 32.500 -0.077 0.000 0.810 10 K HN -0.099 nan 8.250 nan 0.000 0.506 11 S N 0.918 116.627 115.700 0.015 0.000 3.473 11 S HA -0.180 4.290 4.470 -0.000 0.000 0.339 11 S C 0.137 174.760 174.600 0.038 0.000 1.148 11 S CA 0.768 58.983 58.200 0.026 0.000 0.969 11 S CB -1.472 61.735 63.200 0.012 0.000 0.936 11 S HN 0.371 nan 8.310 nan 0.000 0.530 12 L N 0.415 121.671 121.223 0.056 0.000 2.334 12 L HA 0.603 4.943 4.340 -0.000 0.000 0.272 12 L C 0.785 177.817 176.870 0.270 0.000 1.020 12 L CA -0.678 54.217 54.840 0.092 0.000 0.812 12 L CB 1.315 43.343 42.059 -0.052 0.000 1.264 12 L HN 0.190 nan 8.230 nan 0.000 0.439 13 E N 0.712 121.077 120.200 0.276 0.000 2.493 13 E HA 0.469 4.819 4.350 -0.000 0.000 0.243 13 E C -0.130 176.654 176.600 0.308 0.000 0.875 13 E CA -1.235 55.315 56.400 0.249 0.000 0.872 13 E CB 1.639 31.402 29.700 0.104 0.000 1.476 13 E HN 0.326 nan 8.360 nan 0.000 0.394 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494