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 1tbq_1_J DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQGR 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 0.000 174.997 174.990 0.011 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 0.344 109.152 108.800 0.013 0.000 2.187 2 G HA2 -0.212 3.748 3.960 0.000 0.000 0.261 2 G HA3 -0.212 3.748 3.960 0.000 0.000 0.261 2 G C -0.879 174.033 174.900 0.019 0.000 1.000 2 G CA 0.273 45.380 45.100 0.012 0.000 0.718 2 G HN 0.266 nan 8.290 nan 0.000 0.519 3 L N 1.241 122.480 121.223 0.026 0.000 2.335 3 L HA 0.250 4.590 4.340 0.000 0.000 0.268 3 L C 0.198 177.098 176.870 0.051 0.000 1.037 3 L CA -0.652 54.209 54.840 0.035 0.000 0.895 3 L CB 0.329 42.405 42.059 0.027 0.000 1.266 3 L HN -0.379 nan 8.230 nan 0.000 0.439 4 R N 3.288 123.835 120.500 0.078 0.000 2.538 4 R HA -0.011 4.329 4.340 0.000 0.000 0.282 4 R C -1.533 174.829 176.300 0.104 0.000 1.009 4 R CA -1.141 55.032 56.100 0.121 0.000 1.063 4 R CB 0.503 30.936 30.300 0.222 0.000 0.945 4 R HN 0.296 nan 8.270 nan 0.000 0.414 5 P HA -0.146 nan 4.420 nan 0.000 0.213 5 P C 0.883 178.177 177.300 -0.009 0.000 1.170 5 P CA 1.230 64.347 63.100 0.028 0.000 0.893 5 P CB 0.164 31.874 31.700 0.017 0.000 0.784 6 L N -3.412 117.786 121.223 -0.043 0.000 2.291 6 L HA -0.064 4.276 4.340 0.000 0.000 0.214 6 L C 1.748 178.367 176.870 -0.418 0.000 1.120 6 L CA 1.108 55.798 54.840 -0.251 0.000 0.799 6 L CB -0.384 41.447 42.059 -0.380 0.000 0.925 6 L HN -0.033 nan 8.230 nan 0.000 0.446 7 F N -0.645 119.305 119.950 -0.000 0.000 2.480 7 F HA 0.068 4.595 4.527 -0.000 0.000 0.258 7 F C 2.382 178.182 175.800 -0.000 0.000 0.941 7 F CA -0.024 57.976 58.000 -0.000 0.000 1.085 7 F CB -0.433 38.567 39.000 -0.000 0.000 1.222 7 F HN -0.285 nan 8.300 nan 0.000 0.724 8 E N 0.804 121.135 120.200 0.217 0.000 2.097 8 E HA -0.194 4.156 4.350 0.000 0.000 0.196 8 E C 1.785 178.424 176.600 0.065 0.000 1.000 8 E CA 1.622 58.089 56.400 0.112 0.000 0.804 8 E CB -0.165 29.585 29.700 0.084 0.000 0.740 8 E HN 0.243 nan 8.360 nan 0.000 0.454 9 K N -0.000 120.432 120.400 0.053 0.000 2.366 9 K HA 0.010 4.330 4.320 0.000 0.000 0.198 9 K C 1.136 177.740 176.600 0.008 0.000 1.044 9 K CA 0.678 56.980 56.287 0.025 0.000 0.973 9 K CB 0.220 32.731 32.500 0.019 0.000 0.767 9 K HN -0.029 nan 8.250 nan 0.000 0.475 10 K N 0.647 121.046 120.400 -0.002 0.000 2.372 10 K HA 0.093 4.413 4.320 0.000 0.000 0.200 10 K C -0.447 176.149 176.600 -0.006 0.000 1.022 10 K CA 0.020 56.294 56.287 -0.021 0.000 1.125 10 K CB 0.824 33.286 32.500 -0.063 0.000 0.855 10 K HN 0.057 nan 8.250 nan 0.000 0.524 11 Q N 0.232 120.043 119.800 0.018 0.000 2.463 11 Q HA -0.159 4.181 4.340 0.000 0.000 0.299 11 Q C -0.851 175.171 176.000 0.037 0.000 1.353 11 Q CA 0.591 56.412 55.803 0.029 0.000 0.828 11 Q CB -1.955 26.793 28.738 0.017 0.000 1.157 11 Q HN 0.080 nan 8.270 nan 0.000 0.436 12 V N 0.643 120.594 119.914 0.062 0.000 2.540 12 V HA 0.326 4.446 4.120 0.000 0.000 0.302 12 V C 0.473 176.691 176.094 0.208 0.000 1.035 12 V CA -0.565 61.786 62.300 0.086 0.000 0.873 12 V CB 2.054 33.875 31.823 -0.004 0.000 0.992 12 V HN 0.334 nan 8.190 nan 0.000 0.428 13 Q N 2.429 122.331 119.800 0.171 0.000 2.173 13 Q HA 0.579 4.919 4.340 0.000 0.000 0.186 13 Q C 0.884 177.002 176.000 0.195 0.000 1.018 13 Q CA 0.341 56.238 55.803 0.156 0.000 1.064 13 Q CB 1.396 30.179 28.738 0.075 0.000 1.130 13 Q HN 1.216 nan 8.270 nan 0.000 0.553 14 G N 0.720 109.518 108.800 -0.004 0.000 2.203 14 G HA2 -0.243 3.717 3.960 0.000 0.000 0.231 14 G HA3 -0.243 3.717 3.960 0.000 0.000 0.231 14 G C -0.562 174.335 174.900 -0.004 0.000 1.058 14 G CA -0.326 44.772 45.100 -0.004 0.000 0.781 14 G HN 0.258 nan 8.290 nan 0.000 0.496 15 R N 0.000 120.498 120.500 -0.003 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 15 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535