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 1etr_1_L 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 0.000 175.000 174.990 0.017 0.000 1.270 1 C CA 0.000 59.026 59.018 0.014 0.000 1.963 1 C CB 0.000 27.747 27.740 0.011 0.000 2.134 2 G N 4.813 113.625 108.800 0.020 0.000 2.175 2 G HA2 -0.286 nan 3.960 nan 0.000 0.265 2 G HA3 -0.286 nan 3.960 nan 0.000 0.265 2 G C -1.638 173.280 174.900 0.031 0.000 0.979 2 G CA 0.530 45.643 45.100 0.023 0.000 0.663 2 G HN 0.486 8.789 8.290 0.021 0.000 0.533 3 L N 0.258 121.501 121.223 0.033 0.000 2.283 3 L HA 0.053 nan 4.340 nan 0.000 0.281 3 L C -0.350 176.551 176.870 0.051 0.000 1.033 3 L CA -1.029 53.836 54.840 0.041 0.000 0.848 3 L CB 0.320 42.397 42.059 0.029 0.000 1.226 3 L HN -0.543 7.618 8.230 0.027 0.086 0.429 4 R N 5.014 125.565 120.500 0.085 0.000 2.449 4 R HA 0.060 nan 4.340 nan 0.000 0.296 4 R C -0.836 175.497 176.300 0.055 0.000 1.047 4 R CA -1.737 54.426 56.100 0.104 0.000 1.018 4 R CB -0.647 29.789 30.300 0.227 0.000 0.962 4 R HN -0.359 8.134 8.270 0.098 -0.164 0.428 5 P HA -0.235 nan 4.420 nan 0.000 0.217 5 P C -0.387 176.850 177.300 -0.104 0.000 1.151 5 P CA 2.340 65.419 63.100 -0.034 0.000 0.849 5 P CB 0.078 31.760 31.700 -0.031 0.000 0.787 6 L N -7.586 113.520 121.223 -0.195 0.000 2.509 6 L HA 0.023 nan 4.340 nan 0.000 0.222 6 L C -0.077 176.347 176.870 -0.744 0.000 1.123 6 L CA 0.177 54.736 54.840 -0.468 0.000 0.856 6 L CB 0.478 42.139 42.059 -0.663 0.000 0.985 6 L HN -0.343 7.795 8.230 -0.127 0.016 0.456 7 F N -3.477 116.473 119.950 -0.000 0.000 2.129 7 F HA 0.118 4.645 4.527 -0.000 0.000 0.234 7 F C 1.344 177.144 175.800 -0.000 0.000 1.092 7 F CA 1.287 59.287 58.000 -0.000 0.000 1.242 7 F CB 0.853 39.853 39.000 -0.000 0.000 1.604 7 F HN -0.307 7.794 8.300 -0.067 0.159 0.527 8 E N 0.345 120.652 120.200 0.179 0.000 2.051 8 E HA -0.281 nan 4.350 nan 0.000 0.192 8 E C 2.538 179.168 176.600 0.050 0.000 0.991 8 E CA 3.413 59.872 56.400 0.098 0.000 0.799 8 E CB -0.566 29.180 29.700 0.076 0.000 0.748 8 E HN 0.017 8.509 8.360 0.219 0.000 0.449 9 K N -1.446 118.972 120.400 0.030 0.000 2.280 9 K HA -0.212 nan 4.320 nan 0.000 0.202 9 K C 1.555 178.149 176.600 -0.009 0.000 1.047 9 K CA 2.283 58.573 56.287 0.005 0.000 0.942 9 K CB -0.049 32.449 32.500 -0.004 0.000 0.739 9 K HN -0.705 7.569 8.250 0.039 0.000 0.457 10 K N -1.274 119.113 120.400 -0.022 0.000 2.493 10 K HA 0.037 nan 4.320 nan 0.000 0.207 10 K C -1.053 175.545 176.600 -0.004 0.000 1.033 10 K CA -0.562 55.707 56.287 -0.031 0.000 1.161 10 K CB 0.128 32.582 32.500 -0.077 0.000 0.873 10 K HN -0.596 7.507 8.250 -0.022 0.134 0.491 11 Q N -3.023 116.787 119.800 0.018 0.000 2.350 11 Q HA -0.429 nan 4.340 nan 0.000 0.368 11 Q C -0.698 175.332 176.000 0.050 0.000 1.287 11 Q CA 0.879 56.703 55.803 0.036 0.000 1.157 11 Q CB -2.820 25.933 28.738 0.026 0.000 1.372 11 Q HN -0.197 7.928 8.270 0.016 0.155 0.362 12 V N -4.469 115.494 119.914 0.081 0.000 2.547 12 V HA 0.327 nan 4.120 nan 0.000 0.299 12 V C -0.870 175.356 176.094 0.220 0.000 1.040 12 V CA -2.057 60.322 62.300 0.133 0.000 0.913 12 V CB 1.635 33.531 31.823 0.121 0.000 0.992 12 V HN -0.098 8.017 8.190 0.077 0.121 0.449 13 Q N 2.301 122.195 119.800 0.157 0.000 2.298 13 Q HA 0.262 nan 4.340 nan 0.000 0.181 13 Q C 0.483 176.514 176.000 0.050 0.000 1.004 13 Q CA -0.252 55.606 55.803 0.092 0.000 1.050 13 Q CB 1.196 29.954 28.738 0.034 0.000 1.254 13 Q HN 0.413 8.758 8.270 0.124 0.000 0.531 14 G N -0.397 108.401 108.800 -0.003 0.000 2.645 14 G HA2 -0.379 nan 3.960 nan 0.000 0.246 14 G HA3 -0.379 nan 3.960 nan 0.000 0.246 14 G C -0.746 174.153 174.900 -0.003 0.000 1.322 14 G CA -0.584 44.514 45.100 -0.003 0.000 0.898 14 G HN 0.417 8.705 8.290 -0.003 0.000 0.573 15 R N 0.000 120.499 120.500 -0.002 0.000 2.786 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 15 R HN 0.000 8.269 8.270 -0.002 0.000 0.535