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 3n95_1_E DATA FIRST_RESID 26 DATA SEQUENCE AAREQATTNA RILARV 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 26 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 26 A C 0.000 177.584 177.584 -0.000 0.000 1.274 26 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 26 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 27 A N 0.266 123.086 122.820 -0.000 0.000 2.167 27 A HA 0.091 4.411 4.320 -0.000 0.000 0.214 27 A C 1.846 179.430 177.584 -0.000 0.000 1.151 27 A CA 1.178 53.215 52.037 -0.000 0.000 0.735 27 A CB -0.292 18.708 19.000 -0.000 0.000 0.802 27 A HN 0.624 8.774 8.150 -0.000 0.000 0.467 28 R N -0.125 120.375 120.500 -0.000 0.000 2.055 28 R HA -0.068 4.272 4.340 -0.000 0.000 0.226 28 R C 2.058 178.358 176.300 -0.000 0.000 1.135 28 R CA 1.511 57.611 56.100 -0.000 0.000 0.959 28 R CB -0.744 29.556 30.300 -0.000 0.000 0.854 28 R HN 0.810 9.080 8.270 -0.000 0.000 0.431 29 E N 0.669 120.869 120.200 -0.000 0.000 2.085 29 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 29 E C 1.899 178.499 176.600 -0.000 0.000 0.994 29 E CA 1.409 57.809 56.400 -0.000 0.000 0.801 29 E CB 0.100 29.800 29.700 -0.000 0.000 0.743 29 E HN 0.050 8.410 8.360 -0.000 0.000 0.453 30 Q N 0.192 119.992 119.800 -0.000 0.000 2.167 30 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 30 Q C 1.713 177.713 176.000 -0.000 0.000 0.970 30 Q CA 1.628 57.431 55.803 -0.000 0.000 0.855 30 Q CB -0.274 28.464 28.738 -0.000 0.000 0.911 30 Q HN 0.367 8.637 8.270 -0.000 0.000 0.438 31 A N -0.573 122.247 122.820 -0.000 0.000 1.872 31 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 31 A C 2.269 179.853 177.584 -0.000 0.000 1.187 31 A CA 1.990 54.027 52.037 -0.000 0.000 0.614 31 A CB -1.180 17.820 19.000 -0.000 0.000 0.826 31 A HN 0.590 8.740 8.150 -0.000 0.000 0.442 32 T N -3.821 110.733 114.554 -0.000 0.000 2.821 32 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 32 T C 1.867 176.567 174.700 -0.000 0.000 1.046 32 T CA 2.161 64.261 62.100 -0.000 0.000 1.139 32 T CB -0.889 67.979 68.868 -0.000 0.000 0.871 32 T HN 0.325 8.566 8.240 -0.000 0.000 0.454 33 T N 1.089 115.643 114.554 -0.000 0.000 2.904 33 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 33 T C 1.990 176.690 174.700 -0.000 0.000 1.059 33 T CA 1.276 63.376 62.100 -0.000 0.000 1.137 33 T CB -0.683 68.186 68.868 -0.000 0.000 0.879 33 T HN 0.358 8.598 8.240 -0.000 0.000 0.467 34 N N 1.630 120.330 118.700 -0.000 0.000 2.084 34 N HA 0.042 4.782 4.740 -0.000 0.000 0.190 34 N C 2.140 177.650 175.510 -0.000 0.000 1.030 34 N CA 1.421 54.471 53.050 -0.000 0.000 0.849 34 N CB -0.888 37.599 38.487 -0.000 0.000 1.012 34 N HN 0.489 8.869 8.380 -0.000 0.000 0.423 35 A N 0.699 123.519 122.820 -0.000 0.000 2.042 35 A HA -0.218 4.102 4.320 -0.000 0.000 0.222 35 A C 2.277 179.861 177.584 -0.000 0.000 1.167 35 A CA 1.758 53.795 52.037 -0.000 0.000 0.649 35 A CB -0.463 18.537 19.000 -0.000 0.000 0.809 35 A HN 0.209 8.359 8.150 -0.000 0.000 0.457 36 R N -0.339 120.161 120.500 -0.000 0.000 2.057 36 R HA 0.059 4.399 4.340 -0.000 0.000 0.229 36 R C 1.905 178.205 176.300 -0.000 0.000 1.136 36 R CA 1.653 57.753 56.100 -0.000 0.000 0.952 36 R CB -0.516 29.784 30.300 -0.000 0.000 0.848 36 R HN 0.544 8.814 8.270 -0.000 0.000 0.430 37 I N 0.500 121.070 120.570 -0.000 0.000 2.335 37 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 37 I C 1.772 177.889 176.117 -0.000 0.000 1.129 37 I CA 1.156 62.456 61.300 -0.000 0.000 1.402 37 I CB -0.162 37.838 38.000 -0.000 0.000 1.069 37 I HN 0.193 8.403 8.210 -0.000 0.000 0.424 38 L N 0.018 121.241 121.223 -0.000 0.000 2.240 38 L HA -0.035 4.305 4.340 -0.000 0.000 0.211 38 L C 2.738 179.608 176.870 -0.000 0.000 1.106 38 L CA 0.773 55.613 54.840 -0.000 0.000 0.793 38 L CB -0.547 41.512 42.059 -0.000 0.000 0.927 38 L HN 0.196 8.426 8.230 -0.000 0.000 0.446 39 A N 0.132 122.952 122.820 -0.000 0.000 1.929 39 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 39 A C 2.386 179.970 177.584 -0.000 0.000 1.176 39 A CA 1.322 53.359 52.037 -0.000 0.000 0.628 39 A CB -0.364 18.636 19.000 -0.000 0.000 0.816 39 A HN 0.279 8.429 8.150 -0.000 0.000 0.444 40 R N -0.489 120.011 120.500 -0.000 0.000 2.061 40 R HA 0.010 4.350 4.340 -0.000 0.000 0.230 40 R C 0.789 177.089 176.300 -0.000 0.000 1.140 40 R CA 1.322 57.422 56.100 -0.000 0.000 0.940 40 R CB -0.407 29.893 30.300 -0.000 0.000 0.839 40 R HN 0.313 8.583 8.270 -0.000 0.000 0.429 41 V N 0.000 119.914 119.914 -0.000 0.000 2.409 41 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 41 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 41 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 41 V HN 0.000 8.190 8.190 -0.000 0.000 0.556