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 1mkx_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQE 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 0.000 174.996 174.990 0.010 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 0.006 0.000 2.134 2 G N 0.883 109.690 108.800 0.011 0.000 2.179 2 G HA2 -0.168 3.792 3.960 0.000 0.000 0.260 2 G HA3 -0.168 3.792 3.960 0.000 0.000 0.260 2 G C -0.525 174.386 174.900 0.018 0.000 0.977 2 G CA 0.583 45.689 45.100 0.010 0.000 0.641 2 G HN 1.304 nan 8.290 nan 0.000 0.533 3 L N 1.125 122.364 121.223 0.027 0.000 2.287 3 L HA 0.604 4.944 4.340 0.000 0.000 0.287 3 L C 0.819 177.723 176.870 0.057 0.000 1.022 3 L CA -0.600 54.264 54.840 0.040 0.000 0.814 3 L CB 1.406 43.485 42.059 0.033 0.000 1.217 3 L HN 0.161 nan 8.230 nan 0.000 0.420 4 R N 4.411 124.967 120.500 0.093 0.000 2.349 4 R HA 0.269 4.609 4.340 0.000 0.000 0.299 4 R C -1.655 174.723 176.300 0.130 0.000 1.027 4 R CA -1.546 54.636 56.100 0.137 0.000 0.958 4 R CB 0.880 31.329 30.300 0.249 0.000 1.047 4 R HN 0.330 nan 8.270 nan 0.000 0.468 5 P HA -0.163 nan 4.420 nan 0.000 0.216 5 P C 0.618 177.913 177.300 -0.008 0.000 1.153 5 P CA 1.405 64.528 63.100 0.039 0.000 0.858 5 P CB 0.237 31.957 31.700 0.034 0.000 0.789 6 L N -4.134 117.077 121.223 -0.019 0.000 2.592 6 L HA 0.109 4.450 4.340 0.000 0.000 0.227 6 L C 1.200 177.658 176.870 -0.686 0.000 1.127 6 L CA 0.435 55.100 54.840 -0.291 0.000 0.884 6 L CB -0.170 41.704 42.059 -0.309 0.000 1.065 6 L HN -0.040 nan 8.230 nan 0.000 0.457 7 F N -1.147 118.803 119.950 -0.000 0.000 2.009 7 F HA 0.142 4.669 4.527 -0.000 0.000 0.228 7 F C 2.149 177.949 175.800 -0.000 0.000 1.168 7 F CA -0.305 57.695 58.000 -0.000 0.000 1.286 7 F CB -0.330 38.670 39.000 -0.000 0.000 1.725 7 F HN -0.319 nan 8.300 nan 0.000 0.418 8 E N 1.124 121.458 120.200 0.223 0.000 2.070 8 E HA -0.169 4.181 4.350 0.000 0.000 0.197 8 E C 1.848 178.486 176.600 0.062 0.000 1.004 8 E CA 1.442 57.910 56.400 0.113 0.000 0.805 8 E CB -0.232 29.519 29.700 0.086 0.000 0.744 8 E HN 0.072 nan 8.360 nan 0.000 0.451 9 K N 0.407 120.837 120.400 0.051 0.000 2.280 9 K HA -0.070 4.251 4.320 0.000 0.000 0.202 9 K C 1.171 177.771 176.600 0.001 0.000 1.047 9 K CA 0.870 57.169 56.287 0.021 0.000 0.942 9 K CB 0.045 32.555 32.500 0.016 0.000 0.739 9 K HN 0.098 nan 8.250 nan 0.000 0.457 10 K N 0.645 121.037 120.400 -0.013 0.000 2.440 10 K HA 0.055 4.376 4.320 0.000 0.000 0.206 10 K C -0.325 176.261 176.600 -0.023 0.000 1.025 10 K CA -0.086 56.177 56.287 -0.039 0.000 1.135 10 K CB 0.514 32.956 32.500 -0.097 0.000 0.856 10 K HN -0.046 nan 8.250 nan 0.000 0.502 11 Q N -0.411 119.393 119.800 0.007 0.000 2.436 11 Q HA -0.177 4.163 4.340 0.000 0.000 0.264 11 Q C -0.863 175.150 176.000 0.021 0.000 1.093 11 Q CA 0.649 56.462 55.803 0.017 0.000 0.994 11 Q CB -1.414 27.328 28.738 0.007 0.000 1.434 11 Q HN 0.048 nan 8.270 nan 0.000 0.520 12 V N 1.173 121.101 119.914 0.025 0.000 2.370 12 V HA 0.274 4.394 4.120 0.000 0.000 0.283 12 V C 0.718 176.915 176.094 0.173 0.000 1.023 12 V CA -0.160 62.162 62.300 0.036 0.000 0.857 12 V CB 1.488 33.258 31.823 -0.089 0.000 0.985 12 V HN 0.366 nan 8.190 nan 0.000 0.443 13 Q N 4.290 124.184 119.800 0.157 0.000 2.394 13 Q HA 0.820 5.160 4.340 0.000 0.000 0.166 13 Q C -0.702 175.441 176.000 0.238 0.000 1.037 13 Q CA -0.547 55.363 55.803 0.178 0.000 1.023 13 Q CB 1.051 29.841 28.738 0.087 0.000 2.067 13 Q HN 0.484 nan 8.270 nan 0.000 0.502 14 E N 0.000 120.199 120.200 -0.002 0.000 2.725 14 E HA 0.000 4.350 4.350 0.000 0.000 0.291 14 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 14 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 14 E HN 0.000 nan 8.360 nan 0.000 0.440