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 3kpp_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 0.000 176.639 176.600 0.066 0.000 1.382 1 E CA 0.000 56.426 56.400 0.043 0.000 0.976 1 E CB 0.000 29.725 29.700 0.041 0.000 0.812 2 E N 0.928 121.169 120.200 0.069 0.000 2.292 2 E HA 0.422 4.773 4.350 0.002 0.000 0.258 2 E C -0.898 175.802 176.600 0.167 0.000 1.115 2 E CA -0.546 55.912 56.400 0.096 0.000 0.929 2 E CB 1.196 30.918 29.700 0.035 0.000 1.161 2 E HN 0.446 nan 8.360 nan 0.000 0.453 3 Y N -1.302 119.007 120.300 0.015 0.000 2.581 3 Y HA 0.513 5.064 4.550 0.002 0.000 0.345 3 Y C -1.427 174.484 175.900 0.019 0.000 1.036 3 Y CA -1.493 56.618 58.100 0.017 0.000 1.042 3 Y CB 0.830 39.303 38.460 0.022 0.000 1.289 3 Y HN 0.339 nan 8.280 nan 0.000 0.471 4 L N 3.902 124.962 121.223 -0.271 0.000 2.283 4 L HA 0.353 4.694 4.340 0.002 0.000 0.287 4 L C -0.528 176.023 176.870 -0.532 0.000 1.073 4 L CA -0.059 54.574 54.840 -0.344 0.000 0.822 4 L CB 0.613 42.598 42.059 -0.124 0.000 1.186 4 L HN 0.730 nan 8.230 nan 0.000 0.436 5 Q N 4.447 123.885 119.800 -0.604 0.000 2.430 5 Q HA 0.389 4.730 4.340 0.002 0.000 0.245 5 Q C 0.170 176.103 176.000 -0.112 0.000 1.021 5 Q CA 0.226 55.847 55.803 -0.304 0.000 0.867 5 Q CB 1.624 30.210 28.738 -0.254 0.000 1.210 5 Q HN 0.838 nan 8.270 nan 0.000 0.487 6 A N 4.609 127.378 122.820 -0.086 0.000 2.238 6 A HA 0.195 4.516 4.320 0.002 0.000 0.210 6 A C 0.131 177.590 177.584 -0.208 0.000 1.179 6 A CA -0.179 51.752 52.037 -0.178 0.000 0.827 6 A CB 0.133 18.982 19.000 -0.252 0.000 0.856 6 A HN 0.581 nan 8.150 nan 0.000 0.488 7 F N 2.046 121.999 119.950 0.006 0.000 2.467 7 F HA 0.278 4.806 4.527 0.001 0.000 0.362 7 F C 1.480 177.310 175.800 0.050 0.000 1.090 7 F CA 0.456 58.474 58.000 0.031 0.000 1.202 7 F CB 0.849 39.877 39.000 0.047 0.000 1.113 7 F HN 0.150 nan 8.300 nan 0.000 0.541 8 T N 0.833 115.510 114.554 0.205 0.000 2.824 8 T HA 0.355 4.706 4.350 0.002 0.000 0.277 8 T C 0.149 175.023 174.700 0.289 0.000 0.975 8 T CA -0.683 61.508 62.100 0.153 0.000 0.966 8 T CB 0.703 69.599 68.868 0.046 0.000 1.054 8 T HN 0.426 nan 8.240 nan 0.000 0.533 9 Y N 0.000 120.332 120.300 0.053 0.000 2.660 9 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 9 Y CA 0.000 58.125 58.100 0.042 0.000 1.940 9 Y CB 0.000 38.476 38.460 0.026 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758