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 1q1t_1_A DATA FIRST_RESID 127 DATA SEQUENCE KKKRKVEY 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 127 K HA 0.000 nan 4.320 nan 0.000 0.191 127 K C 0.000 176.603 176.600 0.005 0.000 0.988 127 K CA 0.000 56.290 56.287 0.005 0.000 0.838 127 K CB 0.000 32.503 32.500 0.005 0.000 1.064 128 K N 0.851 121.253 120.400 0.003 0.000 2.244 128 K HA 0.152 4.472 4.320 0.000 0.000 0.200 128 K C 0.210 176.810 176.600 0.000 0.000 1.052 128 K CA 0.366 56.654 56.287 0.002 0.000 0.980 128 K CB 0.431 32.930 32.500 -0.000 0.000 0.838 128 K HN -0.064 nan 8.250 nan 0.000 0.481 129 K N 2.887 123.286 120.400 -0.002 0.000 2.363 129 K HA 0.014 4.334 4.320 0.000 0.000 0.289 129 K C 0.040 176.640 176.600 0.001 0.000 1.063 129 K CA 0.205 56.489 56.287 -0.005 0.000 0.967 129 K CB 0.381 32.877 32.500 -0.007 0.000 0.987 129 K HN 0.241 nan 8.250 nan 0.000 0.473 130 R N 2.589 123.090 120.500 0.002 0.000 2.272 130 R HA 0.291 4.631 4.340 0.000 0.000 0.323 130 R C -0.164 176.148 176.300 0.020 0.000 1.002 130 R CA -0.763 55.347 56.100 0.018 0.000 0.900 130 R CB 1.056 31.374 30.300 0.031 0.000 1.151 130 R HN 0.244 nan 8.270 nan 0.000 0.507 131 K N 0.914 121.329 120.400 0.025 0.000 2.168 131 K HA -0.027 4.293 4.320 0.000 0.000 0.244 131 K C 0.405 177.060 176.600 0.091 0.000 1.065 131 K CA -0.208 56.097 56.287 0.031 0.000 0.808 131 K CB 0.396 32.916 32.500 0.033 0.000 1.080 131 K HN 0.253 nan 8.250 nan 0.000 0.526 132 V N 2.195 122.190 119.914 0.135 0.000 2.359 132 V HA -0.130 3.990 4.120 0.000 0.000 0.216 132 V C 0.594 176.855 176.094 0.279 0.000 1.543 132 V CA 1.649 64.159 62.300 0.350 0.000 1.541 132 V CB -1.870 30.125 31.823 0.287 0.000 1.462 132 V HN 0.763 nan 8.190 nan 0.000 0.490 133 E N 3.693 124.060 120.200 0.279 0.000 4.052 133 E HA 0.514 4.864 4.350 0.000 0.000 0.219 133 E C -0.536 176.192 176.600 0.213 0.000 1.166 133 E CA -0.572 55.919 56.400 0.153 0.000 1.338 133 E CB 0.648 nan 29.700 nan 0.000 1.212 133 E HN 0.831 nan 8.360 nan 0.000 0.432 134 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 134 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 134 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 134 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 134 Y HN 0.000 nan 8.280 nan 0.000 0.758