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 1tbq_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 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.635 109.444 108.800 0.014 0.000 2.187 2 G HA2 -0.211 3.749 3.960 0.000 0.000 0.261 2 G HA3 -0.211 3.749 3.960 0.000 0.000 0.261 2 G C -0.315 174.597 174.900 0.021 0.000 1.000 2 G CA 0.805 45.914 45.100 0.014 0.000 0.718 2 G HN 1.370 nan 8.290 nan 0.000 0.519 3 L N 0.748 121.987 121.223 0.028 0.000 2.356 3 L HA 0.395 4.735 4.340 0.000 0.000 0.264 3 L C 0.886 177.789 176.870 0.054 0.000 1.029 3 L CA -0.944 53.919 54.840 0.038 0.000 0.897 3 L CB 1.000 43.077 42.059 0.030 0.000 1.256 3 L HN 0.097 nan 8.230 nan 0.000 0.444 4 R N 3.059 123.609 120.500 0.083 0.000 2.502 4 R HA 0.010 4.350 4.340 0.000 0.000 0.292 4 R C -1.514 174.846 176.300 0.100 0.000 0.998 4 R CA -1.292 54.880 56.100 0.120 0.000 1.056 4 R CB 0.380 30.812 30.300 0.219 0.000 0.939 4 R HN 0.284 nan 8.270 nan 0.000 0.411 5 P HA -0.185 nan 4.420 nan 0.000 0.216 5 P C 0.742 178.027 177.300 -0.025 0.000 1.153 5 P CA 1.346 64.456 63.100 0.016 0.000 0.858 5 P CB 0.204 31.908 31.700 0.008 0.000 0.789 6 L N -4.193 116.995 121.223 -0.059 0.000 2.509 6 L HA 0.070 4.410 4.340 0.000 0.000 0.222 6 L C 1.428 178.015 176.870 -0.471 0.000 1.123 6 L CA 0.649 55.330 54.840 -0.265 0.000 0.856 6 L CB -0.240 41.603 42.059 -0.361 0.000 0.985 6 L HN -0.023 nan 8.230 nan 0.000 0.456 7 F N -0.376 119.574 119.950 -0.000 0.000 2.083 7 F HA 0.119 4.646 4.527 -0.000 0.000 0.225 7 F C 2.237 178.037 175.800 -0.000 0.000 1.146 7 F CA -0.188 57.812 58.000 -0.000 0.000 1.267 7 F CB -0.417 38.583 39.000 -0.000 0.000 1.684 7 F HN -0.293 nan 8.300 nan 0.000 0.436 8 E N 1.085 121.424 120.200 0.231 0.000 2.086 8 E HA -0.224 4.126 4.350 0.000 0.000 0.205 8 E C 1.905 178.548 176.600 0.072 0.000 1.027 8 E CA 1.776 58.246 56.400 0.118 0.000 0.830 8 E CB -0.231 29.520 29.700 0.085 0.000 0.751 8 E HN 0.081 nan 8.360 nan 0.000 0.456 9 K N 0.371 120.805 120.400 0.056 0.000 2.152 9 K HA -0.131 4.190 4.320 0.000 0.000 0.206 9 K C 1.161 177.769 176.600 0.013 0.000 1.048 9 K CA 1.213 57.516 56.287 0.026 0.000 0.933 9 K CB -0.101 32.407 32.500 0.013 0.000 0.721 9 K HN 0.162 nan 8.250 nan 0.000 0.447 10 K N 0.810 121.215 120.400 0.007 0.000 2.498 10 K HA 0.121 4.441 4.320 0.000 0.000 0.207 10 K C -0.203 176.406 176.600 0.015 0.000 1.033 10 K CA -0.113 56.169 56.287 -0.007 0.000 1.138 10 K CB 0.495 32.967 32.500 -0.047 0.000 0.860 10 K HN 0.077 nan 8.250 nan 0.000 0.490 11 Q N -0.349 119.473 119.800 0.038 0.000 2.426 11 Q HA -0.208 4.132 4.340 0.000 0.000 0.254 11 Q C -0.389 175.652 176.000 0.069 0.000 1.017 11 Q CA 0.552 56.384 55.803 0.048 0.000 1.083 11 Q CB -1.641 27.115 28.738 0.029 0.000 1.552 11 Q HN 0.156 nan 8.270 nan 0.000 0.532 12 V N 0.901 120.876 119.914 0.101 0.000 2.644 12 V HA 0.174 4.294 4.120 0.000 0.000 0.295 12 V C 0.774 177.033 176.094 0.276 0.000 1.053 12 V CA -0.619 61.771 62.300 0.150 0.000 0.987 12 V CB 0.738 32.619 31.823 0.098 0.000 1.006 12 V HN -0.232 nan 8.190 nan 0.000 0.472 13 Q N 2.173 122.101 119.800 0.214 0.000 2.633 13 Q HA 0.519 4.860 4.340 0.000 0.000 0.208 13 Q C 0.483 176.564 176.000 0.136 0.000 1.010 13 Q CA -0.693 55.189 55.803 0.131 0.000 0.982 13 Q CB 1.214 29.982 28.738 0.050 0.000 1.334 13 Q HN 0.330 nan 8.270 nan 0.000 0.508 14 G N -0.240 108.558 108.800 -0.004 0.000 3.758 14 G HA2 -0.093 3.867 3.960 0.000 0.000 0.206 14 G HA3 -0.093 3.867 3.960 0.000 0.000 0.206 14 G C -0.240 174.657 174.900 -0.004 0.000 0.946 14 G CA -0.369 44.728 45.100 -0.005 0.000 0.885 14 G HN 0.145 nan 8.290 nan 0.000 0.392 15 R N 0.000 120.498 120.500 -0.004 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 15 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535