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 1fev_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETXAAKFER QHLDS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1 K CB 0.000 32.502 32.500 0.003 0.000 1.064 2 E N 3.486 123.691 120.200 0.008 0.000 2.174 2 E HA 0.166 4.522 4.350 0.009 0.000 0.282 2 E C -0.447 176.164 176.600 0.017 0.000 0.992 2 E CA -0.239 56.168 56.400 0.012 0.000 0.803 2 E CB 1.351 31.056 29.700 0.009 0.000 1.090 2 E HN 0.301 nan 8.360 nan 0.000 0.396 6 A N 0.745 123.615 122.820 0.084 0.000 1.898 6 A HA -0.055 4.271 4.320 0.009 0.000 0.216 6 A C 1.977 179.604 177.584 0.072 0.000 1.181 6 A CA 2.159 54.238 52.037 0.070 0.000 0.620 6 A CB -0.465 18.559 19.000 0.039 0.000 0.819 6 A HN 0.485 nan 8.150 nan 0.000 0.442 7 K N -1.421 119.024 120.400 0.074 0.000 2.057 7 K HA -0.165 4.160 4.320 0.009 0.000 0.207 7 K C 1.821 178.452 176.600 0.053 0.000 1.049 7 K CA 1.622 57.935 56.287 0.045 0.000 0.931 7 K CB -0.340 32.189 32.500 0.047 0.000 0.714 7 K HN 0.412 nan 8.250 nan 0.000 0.440 8 F N 2.378 122.335 119.950 0.011 0.000 2.095 8 F HA -0.220 4.310 4.527 0.004 0.000 0.298 8 F C 1.837 177.662 175.800 0.041 0.000 1.104 8 F CA 1.919 59.962 58.000 0.072 0.000 1.232 8 F CB -0.112 38.953 39.000 0.108 0.000 0.987 8 F HN 0.143 nan 8.300 nan 0.000 0.475 9 E N -0.014 120.285 120.200 0.165 0.000 2.038 9 E HA -0.298 4.057 4.350 0.009 0.000 0.195 9 E C 2.338 178.891 176.600 -0.079 0.000 1.000 9 E CA 1.521 57.952 56.400 0.051 0.000 0.803 9 E CB -0.418 29.350 29.700 0.112 0.000 0.750 9 E HN 0.432 nan 8.360 nan 0.000 0.448 10 R N 0.983 121.440 120.500 -0.072 0.000 2.115 10 R HA -0.157 4.188 4.340 0.009 0.000 0.230 10 R C 2.096 178.287 176.300 -0.181 0.000 1.111 10 R CA 1.440 57.482 56.100 -0.096 0.000 0.976 10 R CB 0.050 30.311 30.300 -0.065 0.000 0.870 10 R HN 0.200 nan 8.270 nan 0.000 0.445 11 Q N -1.331 118.284 119.800 -0.309 0.000 2.212 11 Q HA -0.051 4.295 4.340 0.009 0.000 0.199 11 Q C 0.848 176.451 176.000 -0.661 0.000 0.950 11 Q CA 0.816 56.312 55.803 -0.511 0.000 0.863 11 Q CB 0.484 28.795 28.738 -0.712 0.000 0.944 11 Q HN 0.572 nan 8.270 nan 0.000 0.465 12 H N -1.744 117.107 119.070 -0.365 0.000 3.058 12 H HA 0.201 4.761 4.556 0.006 0.000 0.266 12 H C -0.473 174.674 175.328 -0.301 0.000 1.135 12 H CA -0.134 55.671 56.048 -0.406 0.000 1.174 12 H CB 0.839 30.160 29.762 -0.736 0.000 1.581 12 H HN 0.055 nan 8.280 nan 0.000 0.553 13 L N 2.274 123.409 121.223 -0.147 0.000 2.296 13 L HA 0.324 4.670 4.340 0.009 0.000 0.286 13 L C -0.677 176.170 176.870 -0.038 0.000 1.023 13 L CA -0.289 54.514 54.840 -0.061 0.000 0.812 13 L CB 1.469 43.517 42.059 -0.018 0.000 1.223 13 L HN -0.084 nan 8.230 nan 0.000 0.421 14 D N 2.653 123.041 120.400 -0.019 0.000 2.552 14 D HA 0.260 4.905 4.640 0.009 0.000 0.285 14 D C -0.299 176.000 176.300 -0.002 0.000 1.206 14 D CA -0.134 53.858 54.000 -0.014 0.000 0.826 14 D CB 0.658 41.449 40.800 -0.016 0.000 1.179 14 D HN 0.546 nan 8.370 nan 0.000 0.508 15 S N 0.000 115.702 115.700 0.003 0.000 0.000 15 S HA 0.000 4.476 4.470 0.009 0.000 0.000 15 S CA 0.000 58.205 58.200 0.009 0.000 0.000 15 S CB 0.000 63.209 63.200 0.015 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000