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 1mtn_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL S 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 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N -0.012 108.788 108.800 -0.000 0.000 2.249 2 G HA2 0.001 3.961 3.960 -0.000 0.000 0.273 2 G HA3 0.001 3.961 3.960 -0.000 0.000 0.273 2 G C -0.286 174.614 174.900 -0.000 0.000 1.036 2 G CA 0.487 45.587 45.100 -0.000 0.000 0.824 2 G HN 2.006 10.296 8.290 -0.000 0.000 0.504 3 V N 1.838 121.752 119.914 -0.000 0.000 2.516 3 V HA 0.366 4.486 4.120 -0.000 0.000 0.271 3 V C -1.572 174.522 176.094 -0.000 0.000 0.992 3 V CA -1.231 61.069 62.300 -0.000 0.000 0.857 3 V CB 1.767 33.590 31.823 -0.000 0.000 1.047 3 V HN 0.365 8.555 8.190 -0.000 0.000 0.455 4 P HA 0.398 4.818 4.420 -0.000 0.000 0.275 4 P C 0.901 178.201 177.300 -0.000 0.000 1.228 4 P CA -0.255 62.844 63.100 -0.000 0.000 0.786 4 P CB 1.626 33.327 31.700 -0.000 0.000 0.927 5 A N 3.390 126.210 122.820 -0.000 0.000 1.917 5 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 5 A C 1.149 178.733 177.584 -0.000 0.000 1.182 5 A CA 1.131 53.168 52.037 -0.000 0.000 0.633 5 A CB -0.887 18.113 19.000 -0.000 0.000 0.819 5 A HN 0.625 8.775 8.150 -0.000 0.000 0.448 6 I N 0.384 120.954 120.570 -0.000 0.000 2.330 6 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 6 I C -0.400 175.717 176.117 -0.000 0.000 1.001 6 I CA -0.555 60.745 61.300 -0.000 0.000 1.193 6 I CB 1.427 39.427 38.000 -0.000 0.000 1.345 6 I HN 0.229 8.439 8.210 -0.000 0.000 0.461 7 Q N 7.170 126.970 119.800 -0.000 0.000 2.289 7 Q HA 0.208 4.548 4.340 -0.000 0.000 0.273 7 Q C -2.012 173.988 176.000 -0.000 0.000 1.029 7 Q CA -1.255 54.548 55.803 -0.000 0.000 0.896 7 Q CB 0.791 29.529 28.738 -0.000 0.000 1.182 7 Q HN 0.377 8.647 8.270 -0.000 0.000 0.385 8 P HA 0.182 4.602 4.420 -0.000 0.000 0.274 8 P C -0.884 176.416 177.300 -0.000 0.000 1.246 8 P CA -0.368 62.732 63.100 -0.000 0.000 0.795 8 P CB 0.867 32.567 31.700 -0.000 0.000 1.006 9 V N 3.997 123.911 119.914 -0.000 0.000 2.760 9 V HA 0.557 4.677 4.120 -0.000 0.000 0.309 9 V C 0.199 176.293 176.094 -0.000 0.000 1.077 9 V CA -0.414 61.886 62.300 -0.000 0.000 0.910 9 V CB 1.125 32.948 31.823 -0.000 0.000 1.008 9 V HN 0.685 8.875 8.190 -0.000 0.000 0.424 10 L N 4.660 125.883 121.223 -0.000 0.000 3.046 10 L HA -0.142 4.198 4.340 -0.000 0.000 0.428 10 L C 0.975 177.845 176.870 -0.000 0.000 3.389 10 L CA 2.441 57.281 54.840 -0.000 0.000 2.254 10 L CB -1.888 40.171 42.059 -0.000 0.000 2.715 10 L HN 0.852 9.082 8.230 -0.000 0.000 0.833 11 S N 0.000 115.700 115.700 -0.000 0.000 0.000 11 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 11 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 11 S HN 0.000 8.310 8.310 -0.000 0.000 0.000