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 2aq9_1_X DATA FIRST_RESID 4 DATA SEQUENCE WMLDPIAGKW SR 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 4 W HA 0.000 nan 4.660 nan 0.000 0.303 4 W C 0.000 176.629 176.519 0.183 0.000 1.175 4 W CA 0.000 57.422 57.345 0.128 0.000 1.226 4 W CB 0.000 29.514 29.460 0.089 0.000 1.126 5 M N 3.348 123.286 119.600 0.562 0.000 2.277 5 M HA 0.707 5.187 4.480 -0.000 0.000 0.282 5 M C -2.227 174.235 176.300 0.268 0.000 1.074 5 M CA -0.733 54.770 55.300 0.337 0.000 0.954 5 M CB 1.327 34.038 32.600 0.184 0.000 1.672 5 M HN 0.518 nan 8.290 nan 0.000 0.471 6 L N 2.577 123.822 121.223 0.037 0.000 2.290 6 L HA 0.799 5.139 4.340 -0.000 0.000 0.284 6 L C -0.412 176.315 176.870 -0.238 0.000 1.078 6 L CA 0.133 54.723 54.840 -0.417 0.000 0.815 6 L CB 1.119 42.733 42.059 -0.742 0.000 1.162 6 L HN 0.819 nan 8.230 nan 0.000 0.435 7 D N 6.588 126.842 120.400 -0.243 0.000 2.462 7 D HA 0.351 4.991 4.640 -0.000 0.000 0.249 7 D C -2.078 174.119 176.300 -0.172 0.000 1.117 7 D CA -1.925 51.990 54.000 -0.141 0.000 0.900 7 D CB 1.765 42.522 40.800 -0.071 0.000 1.039 7 D HN 0.337 nan 8.370 nan 0.000 0.516 8 P HA -0.048 nan 4.420 nan 0.000 0.215 8 P C 1.773 179.015 177.300 -0.097 0.000 1.153 8 P CA 0.719 63.731 63.100 -0.146 0.000 0.853 8 P CB 0.526 32.154 31.700 -0.120 0.000 0.788 9 I N -0.786 119.740 120.570 -0.072 0.000 2.226 9 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 9 I C 2.222 178.311 176.117 -0.045 0.000 1.100 9 I CA 1.576 62.846 61.300 -0.050 0.000 1.374 9 I CB -0.636 37.342 38.000 -0.037 0.000 1.057 9 I HN -0.074 nan 8.210 nan 0.000 0.413 10 A N 0.142 122.931 122.820 -0.050 0.000 2.016 10 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 10 A C 1.867 179.423 177.584 -0.046 0.000 1.162 10 A CA 1.010 53.024 52.037 -0.038 0.000 0.662 10 A CB -0.646 18.337 19.000 -0.029 0.000 0.812 10 A HN 0.569 nan 8.150 nan 0.000 0.450 11 G N -0.290 108.462 108.800 -0.080 0.000 2.212 11 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.255 11 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.255 11 G C -0.069 174.776 174.900 -0.092 0.000 1.062 11 G CA 0.728 45.773 45.100 -0.091 0.000 0.815 11 G HN 1.175 nan 8.290 nan 0.000 0.497 12 K N -1.766 118.559 120.400 -0.124 0.000 2.533 12 K HA 0.637 4.957 4.320 -0.000 0.000 0.272 12 K C -1.112 175.414 176.600 -0.124 0.000 0.985 12 K CA -1.613 54.637 56.287 -0.062 0.000 0.876 12 K CB 1.347 33.866 32.500 0.032 0.000 1.452 12 K HN 0.052 nan 8.250 nan 0.000 0.439 13 W N 1.418 122.764 121.300 0.077 0.000 2.335 13 W HA 0.404 5.064 4.660 -0.000 0.000 0.307 13 W C 0.260 176.914 176.519 0.225 0.000 1.117 13 W CA -0.195 57.232 57.345 0.137 0.000 1.228 13 W CB 2.043 31.551 29.460 0.081 0.000 1.240 13 W HN 0.538 nan 8.180 nan 0.000 0.468 14 S N 3.226 119.181 115.700 0.425 0.000 2.638 14 S HA 0.661 5.130 4.470 -0.000 0.000 0.298 14 S C -0.098 174.658 174.600 0.260 0.000 1.111 14 S CA -0.612 57.756 58.200 0.280 0.000 1.027 14 S CB 0.852 64.139 63.200 0.146 0.000 1.064 14 S HN 0.441 nan 8.310 nan 0.000 0.525 15 R N 0.000 120.543 120.500 0.072 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.026 56.100 -0.123 0.000 0.921 15 R CB 0.000 30.122 30.300 -0.296 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535