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 3kps_1_C DATA FIRST_RESID 1 DATA SEQUENCE EEYLQAFTY 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.648 176.600 0.080 0.000 1.382 1 E CA 0.000 56.429 56.400 0.048 0.000 0.976 1 E CB 0.000 29.727 29.700 0.045 0.000 0.812 2 E N 0.531 120.778 120.200 0.078 0.000 2.620 2 E HA 0.316 4.667 4.350 0.002 0.000 0.255 2 E C -0.742 175.974 176.600 0.193 0.000 1.346 2 E CA -0.116 56.349 56.400 0.108 0.000 1.013 2 E CB 0.577 30.290 29.700 0.021 0.000 1.131 2 E HN 0.484 nan 8.360 nan 0.000 0.608 3 Y N -1.962 118.344 120.300 0.010 0.000 2.544 3 Y HA 0.476 5.026 4.550 0.001 0.000 0.342 3 Y C -1.496 174.411 175.900 0.011 0.000 1.062 3 Y CA -1.380 56.727 58.100 0.011 0.000 1.023 3 Y CB 0.647 39.117 38.460 0.017 0.000 1.308 3 Y HN 0.280 nan 8.280 nan 0.000 0.457 4 L N 3.800 124.952 121.223 -0.118 0.000 2.313 4 L HA 0.370 4.711 4.340 0.002 0.000 0.282 4 L C -0.312 176.429 176.870 -0.216 0.000 1.092 4 L CA -0.039 54.678 54.840 -0.204 0.000 0.831 4 L CB 0.888 42.897 42.059 -0.083 0.000 1.159 4 L HN 0.743 nan 8.230 nan 0.000 0.442 5 Q N 4.304 123.913 119.800 -0.318 0.000 2.569 5 Q HA 0.368 4.709 4.340 0.002 0.000 0.226 5 Q C 0.435 176.405 176.000 -0.051 0.000 1.136 5 Q CA 0.191 55.927 55.803 -0.112 0.000 0.947 5 Q CB 1.291 29.943 28.738 -0.142 0.000 1.218 5 Q HN 0.809 nan 8.270 nan 0.000 0.547 6 A N 3.948 126.729 122.820 -0.065 0.000 2.119 6 A HA 0.069 4.390 4.320 0.002 0.000 0.216 6 A C 0.207 177.682 177.584 -0.182 0.000 1.152 6 A CA 0.194 52.128 52.037 -0.171 0.000 0.708 6 A CB -0.030 18.800 19.000 -0.284 0.000 0.805 6 A HN 0.520 nan 8.150 nan 0.000 0.460 7 F N 1.815 121.778 119.950 0.022 0.000 2.445 7 F HA 0.304 4.832 4.527 0.001 0.000 0.359 7 F C 1.304 177.139 175.800 0.058 0.000 1.101 7 F CA 0.198 58.221 58.000 0.039 0.000 1.177 7 F CB 0.851 39.881 39.000 0.050 0.000 1.110 7 F HN 0.108 nan 8.300 nan 0.000 0.522 8 T N 1.116 115.820 114.554 0.251 0.000 2.881 8 T HA 0.372 4.723 4.350 0.002 0.000 0.278 8 T C 0.054 174.930 174.700 0.292 0.000 0.982 8 T CA -0.758 61.454 62.100 0.186 0.000 0.989 8 T CB 0.783 69.699 68.868 0.080 0.000 1.058 8 T HN 0.204 nan 8.240 nan 0.000 0.529 9 Y N 0.000 120.334 120.300 0.057 0.000 2.660 9 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 9 Y CA 0.000 58.126 58.100 0.043 0.000 1.940 9 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758