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 1gmc_1_E 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 -0.227 108.573 108.800 -0.000 0.000 2.175 2 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.265 2 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.265 2 G C 0.094 174.994 174.900 -0.000 0.000 0.979 2 G CA 0.798 45.898 45.100 -0.000 0.000 0.663 2 G HN 2.575 10.865 8.290 -0.000 0.000 0.533 3 V N 1.030 120.944 119.914 -0.000 0.000 2.380 3 V HA 0.658 4.778 4.120 -0.000 0.000 0.272 3 V C -1.689 174.405 176.094 -0.000 0.000 1.011 3 V CA -1.830 60.470 62.300 -0.000 0.000 0.826 3 V CB 1.015 32.838 31.823 -0.000 0.000 1.040 3 V HN 0.134 8.324 8.190 -0.000 0.000 0.441 4 P HA 0.260 4.680 4.420 -0.000 0.000 0.266 4 P C 0.863 178.163 177.300 -0.000 0.000 1.193 4 P CA 0.504 63.604 63.100 -0.000 0.000 0.770 4 P CB 1.075 32.775 31.700 -0.000 0.000 0.836 5 A N 2.470 125.290 122.820 -0.000 0.000 2.067 5 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 5 A C 0.925 178.509 177.584 -0.000 0.000 1.156 5 A CA 0.806 52.843 52.037 -0.000 0.000 0.683 5 A CB -0.468 18.532 19.000 -0.000 0.000 0.808 5 A HN 0.547 8.697 8.150 -0.000 0.000 0.455 6 I N 1.500 122.070 120.570 -0.000 0.000 2.405 6 I HA 0.153 4.323 4.170 -0.000 0.000 0.280 6 I C -0.711 175.406 176.117 -0.000 0.000 1.027 6 I CA -0.708 60.592 61.300 -0.000 0.000 1.161 6 I CB 1.270 39.270 38.000 -0.000 0.000 1.300 6 I HN 0.159 8.369 8.210 -0.000 0.000 0.463 7 Q N 5.851 125.651 119.800 -0.000 0.000 2.361 7 Q HA 0.259 4.599 4.340 -0.000 0.000 0.276 7 Q C -2.095 173.905 176.000 -0.000 0.000 1.022 7 Q CA -1.352 54.451 55.803 -0.000 0.000 0.898 7 Q CB 0.199 28.937 28.738 -0.000 0.000 1.246 7 Q HN 0.331 8.601 8.270 -0.000 0.000 0.410 8 P HA 0.159 4.579 4.420 -0.000 0.000 0.275 8 P C -0.966 176.334 177.300 -0.000 0.000 1.228 8 P CA -0.287 62.813 63.100 -0.000 0.000 0.786 8 P CB 0.686 32.386 31.700 -0.000 0.000 0.927 9 V N 4.146 124.060 119.914 -0.000 0.000 2.349 9 V HA 0.224 4.344 4.120 -0.000 0.000 0.284 9 V C -0.335 175.759 176.094 -0.000 0.000 1.014 9 V CA -0.610 61.690 62.300 -0.000 0.000 0.826 9 V CB 1.243 33.066 31.823 -0.000 0.000 1.009 9 V HN 0.405 8.595 8.190 -0.000 0.000 0.431 10 L N 4.286 125.509 121.223 -0.000 0.000 2.289 10 L HA 0.942 5.282 4.340 -0.000 0.000 0.285 10 L C 0.437 177.307 176.870 -0.000 0.000 1.049 10 L CA 0.761 55.601 54.840 -0.000 0.000 0.804 10 L CB 0.889 42.948 42.059 -0.000 0.000 1.195 10 L HN 1.007 9.237 8.230 -0.000 0.000 0.428 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