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 2ap2_1_Q DATA FIRST_RESID 1 DATA SEQUENCE VVQEALDKAR EGRT 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 V N 1.137 121.051 119.914 -0.000 0.000 2.248 2 V HA -0.453 3.667 4.120 -0.000 0.000 0.254 2 V C 2.672 178.766 176.094 -0.000 0.000 1.050 2 V CA 3.674 65.974 62.300 -0.000 0.000 1.063 2 V CB -1.328 30.495 31.823 -0.000 0.000 0.688 2 V HN 0.834 9.024 8.190 -0.000 0.000 0.474 3 Q N 0.008 119.808 119.800 -0.000 0.000 2.197 3 Q HA -0.277 4.063 4.340 -0.000 0.000 0.211 3 Q C 2.029 178.029 176.000 -0.000 0.000 0.993 3 Q CA 2.519 58.322 55.803 -0.000 0.000 0.883 3 Q CB -0.458 28.280 28.738 -0.000 0.000 0.916 3 Q HN 0.760 9.030 8.270 -0.000 0.000 0.418 4 E N -1.085 119.115 120.200 -0.000 0.000 2.106 4 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 4 E C 1.794 178.394 176.600 -0.000 0.000 0.984 4 E CA 0.859 57.259 56.400 -0.000 0.000 0.806 4 E CB -0.194 29.506 29.700 -0.000 0.000 0.750 4 E HN 0.517 8.877 8.360 -0.000 0.000 0.458 5 A N 0.848 123.668 122.820 -0.000 0.000 1.929 5 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 5 A C 2.117 179.701 177.584 -0.000 0.000 1.176 5 A CA 0.786 52.823 52.037 -0.000 0.000 0.628 5 A CB -0.429 18.571 19.000 -0.000 0.000 0.816 5 A HN 0.121 8.271 8.150 -0.000 0.000 0.444 6 L N -0.492 120.731 121.223 -0.000 0.000 2.056 6 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 6 L C 1.952 178.822 176.870 -0.000 0.000 1.078 6 L CA 1.381 56.221 54.840 -0.000 0.000 0.749 6 L CB -0.750 41.309 42.059 -0.000 0.000 0.901 6 L HN 0.273 8.503 8.230 -0.000 0.000 0.433 7 D N 0.162 120.562 120.400 -0.000 0.000 2.144 7 D HA -0.177 4.463 4.640 -0.000 0.000 0.200 7 D C 2.106 178.406 176.300 -0.000 0.000 0.978 7 D CA 1.056 55.056 54.000 -0.000 0.000 0.833 7 D CB -0.007 40.793 40.800 -0.000 0.000 0.961 7 D HN 0.060 8.430 8.370 -0.000 0.000 0.470 8 K N 1.194 121.594 120.400 -0.000 0.000 2.057 8 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 8 K C 1.799 178.399 176.600 -0.000 0.000 1.049 8 K CA 1.347 57.634 56.287 -0.000 0.000 0.931 8 K CB -0.429 32.071 32.500 -0.000 0.000 0.714 8 K HN 0.021 8.271 8.250 -0.000 0.000 0.440 9 A N 0.797 123.617 122.820 -0.000 0.000 1.898 9 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 9 A C 2.170 179.754 177.584 -0.000 0.000 1.181 9 A CA 1.676 53.713 52.037 -0.000 0.000 0.620 9 A CB -0.590 18.410 19.000 -0.000 0.000 0.819 9 A HN 0.427 8.577 8.150 -0.000 0.000 0.442 10 R N -0.230 120.270 120.500 -0.000 0.000 2.189 10 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 10 R C 1.687 177.987 176.300 -0.000 0.000 1.092 10 R CA 1.557 57.657 56.100 -0.000 0.000 0.989 10 R CB -0.211 30.089 30.300 -0.000 0.000 0.876 10 R HN 0.640 8.910 8.270 -0.000 0.000 0.457 11 E N -0.521 119.679 120.200 -0.000 0.000 2.076 11 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 11 E C 1.745 178.345 176.600 -0.000 0.000 0.979 11 E CA 0.861 57.261 56.400 -0.000 0.000 0.807 11 E CB -0.043 29.657 29.700 -0.000 0.000 0.761 11 E HN 0.578 8.938 8.360 -0.000 0.000 0.454 12 G N 0.500 109.300 108.800 -0.000 0.000 2.535 12 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 12 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 12 G C 1.378 176.278 174.900 -0.000 0.000 1.122 12 G CA 0.198 45.298 45.100 -0.000 0.000 0.769 12 G HN 0.098 8.388 8.290 -0.000 0.000 0.549 13 R N -0.500 120.000 120.500 -0.000 0.000 2.362 13 R HA 0.289 4.629 4.340 -0.000 0.000 0.227 13 R C 0.386 176.686 176.300 -0.000 0.000 0.905 13 R CA 0.395 56.495 56.100 -0.000 0.000 1.067 13 R CB 0.164 30.464 30.300 -0.000 0.000 1.078 13 R HN 0.195 8.465 8.270 -0.000 0.000 0.516 14 T N 0.000 114.554 114.554 -0.000 0.000 3.816 14 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 14 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 14 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 14 T HN 0.000 8.240 8.240 -0.000 0.000 0.658