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 2jnd_1_B DATA FIRST_RESID 227 DATA SEQUENCE LAQEAHKNRK LXEII 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 227 L HA 0.000 4.346 4.340 0.011 0.000 0.249 227 L C 0.000 176.875 176.870 0.008 0.000 1.165 227 L CA 0.000 54.845 54.840 0.008 0.000 0.813 227 L CB 0.000 42.061 42.059 0.003 0.000 0.961 228 A N 0.675 123.497 122.820 0.004 0.000 1.948 228 A HA -0.178 4.136 4.320 -0.011 0.000 0.220 228 A C 1.416 179.005 177.584 0.010 0.000 1.177 228 A CA 2.601 54.638 52.037 -0.001 0.000 0.636 228 A CB -0.785 18.215 19.000 -0.001 0.000 0.815 228 A HN 0.374 8.526 8.150 0.004 0.000 0.449 229 Q N -5.123 114.692 119.800 0.026 0.000 2.171 229 Q HA 0.083 4.464 4.340 0.068 0.000 0.218 229 Q C 0.362 176.399 176.000 0.063 0.000 0.822 229 Q CA 0.052 55.886 55.803 0.051 0.000 0.987 229 Q CB 0.556 29.318 28.738 0.041 0.000 1.144 229 Q HN 0.060 8.332 8.270 0.020 0.010 0.494 230 E N 0.119 120.347 120.200 0.047 0.000 2.132 230 E HA -0.005 4.370 4.350 0.043 0.000 0.193 230 E C 1.267 177.902 176.600 0.058 0.000 0.951 230 E CA 1.395 57.822 56.400 0.044 0.000 0.843 230 E CB 0.402 30.118 29.700 0.026 0.000 0.807 230 E HN -0.667 7.580 8.360 0.035 0.134 0.467 231 A N 0.747 123.597 122.820 0.050 0.000 1.958 231 A HA -0.327 4.193 4.320 0.040 -0.177 0.221 231 A C 1.786 179.433 177.584 0.105 0.000 1.178 231 A CA 3.202 55.269 52.037 0.050 0.000 0.642 231 A CB -0.823 18.189 19.000 0.020 0.000 0.816 231 A HN -0.376 7.795 8.150 0.035 0.000 0.453 232 H N -1.198 117.872 119.070 -0.000 0.000 2.253 232 H HA -0.330 4.226 4.556 -0.000 0.000 0.296 232 H C 1.944 177.272 175.328 -0.000 0.000 1.074 232 H CA 2.621 58.669 56.048 -0.000 0.000 1.263 232 H CB -0.139 29.623 29.762 -0.000 0.000 1.363 232 H HN 0.236 8.599 8.280 0.162 0.013 0.489 233 K N -1.594 118.856 120.400 0.083 0.000 2.103 233 K HA -0.459 3.828 4.320 -0.056 0.000 0.207 233 K C 2.238 178.848 176.600 0.016 0.000 1.048 233 K CA 3.729 60.017 56.287 0.001 0.000 0.930 233 K CB -0.662 31.839 32.500 0.002 0.000 0.716 233 K HN -0.185 8.137 8.250 0.120 0.000 0.444 234 N N 0.890 119.613 118.700 0.038 0.000 2.018 234 N HA -0.307 4.444 4.740 0.019 0.000 0.196 234 N C 2.757 178.286 175.510 0.031 0.000 1.043 234 N CA 2.780 55.848 53.050 0.030 0.000 0.856 234 N CB -0.124 38.382 38.487 0.032 0.000 1.042 234 N HN 0.257 8.594 8.380 0.054 0.075 0.423 235 R N -0.513 120.019 120.500 0.054 0.000 2.090 235 R HA -0.114 4.248 4.340 0.037 0.000 0.228 235 R C 1.955 178.279 176.300 0.040 0.000 1.110 235 R CA 1.560 57.692 56.100 0.054 0.000 0.973 235 R CB -0.658 29.690 30.300 0.081 0.000 0.869 235 R HN 0.312 8.515 8.270 0.076 0.112 0.440 236 K N -1.148 119.267 120.400 0.026 0.000 2.218 236 K HA -0.259 4.146 4.320 -0.023 -0.099 0.205 236 K C 1.058 177.646 176.600 -0.019 0.000 1.046 236 K CA 1.755 58.025 56.287 -0.028 0.000 0.933 236 K CB -0.295 32.139 32.500 -0.109 0.000 0.728 236 K HN 0.255 8.342 8.250 0.045 0.189 0.454 240 I N 1.560 122.129 120.570 -0.002 0.000 2.614 240 I HA -0.219 3.949 4.170 -0.004 0.000 0.258 240 I C 0.857 176.973 176.117 -0.001 0.000 1.189 240 I CA 1.136 62.434 61.300 -0.003 0.000 1.462 240 I CB 0.235 38.232 38.000 -0.005 0.000 1.092 240 I HN -0.040 8.168 8.210 -0.003 0.000 0.442 241 I N 0.000 120.570 120.570 0.001 0.000 2.984 241 I HA 0.000 4.170 4.170 0.001 0.000 0.288 241 I CA 0.000 61.301 61.300 0.001 0.000 1.566 241 I CB 0.000 38.002 38.000 0.003 0.000 1.214 241 I HN 0.000 8.171 8.210 0.001 0.040 0.494