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 2ns8_1_H DATA FIRST_RESID 1 DATA SEQUENCE WTWNAYAFAA PS 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.575 176.519 0.094 0.000 1.175 1 W CA 0.000 57.314 57.345 -0.052 0.000 1.226 1 W CB 0.000 29.269 29.460 -0.318 0.000 1.126 2 T N -1.613 112.660 114.554 -0.469 0.000 3.067 2 T HA 0.020 4.370 4.350 -0.000 0.000 0.261 2 T C 0.565 174.960 174.700 -0.508 0.000 1.110 2 T CA 1.387 63.276 62.100 -0.351 0.000 1.113 2 T CB -0.256 68.459 68.868 -0.255 0.000 0.917 2 T HN 0.622 nan 8.240 nan 0.000 0.499 3 W N 1.702 121.938 121.300 -1.774 0.000 4.849 3 W HA -0.184 4.476 4.660 0.000 0.000 0.358 3 W C 0.153 176.143 176.519 -0.882 0.000 1.331 3 W CA -0.137 56.217 57.345 -1.651 0.000 0.844 3 W CB -2.628 26.394 29.460 -0.730 0.000 2.434 3 W HN 0.378 nan 8.180 nan 0.000 1.458 4 N N 1.384 119.719 118.700 -0.608 0.000 2.454 4 N HA 0.241 4.981 4.740 -0.000 0.000 0.260 4 N C 1.277 176.690 175.510 -0.162 0.000 1.218 4 N CA 0.989 53.894 53.050 -0.242 0.000 0.904 4 N CB 1.165 39.591 38.487 -0.102 0.000 1.065 4 N HN 0.198 nan 8.380 nan 0.000 0.462 5 A N 4.253 126.908 122.820 -0.275 0.000 2.125 5 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 5 A C 0.596 177.946 177.584 -0.390 0.000 1.156 5 A CA 1.138 52.967 52.037 -0.346 0.000 0.671 5 A CB -0.383 18.317 19.000 -0.499 0.000 0.794 5 A HN 0.778 nan 8.150 nan 0.000 0.459 6 Y N -1.413 118.937 120.300 0.083 0.000 2.524 6 Y HA 0.467 5.017 4.550 -0.000 0.000 0.266 6 Y C 2.182 178.118 175.900 0.061 0.000 1.180 6 Y CA -0.460 57.686 58.100 0.076 0.000 1.244 6 Y CB -0.650 37.833 38.460 0.038 0.000 1.125 6 Y HN 0.252 nan 8.280 nan 0.000 0.524 7 A N -0.070 122.847 122.820 0.162 0.000 1.978 7 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 7 A C 0.928 178.292 177.584 -0.367 0.000 1.170 7 A CA 1.534 53.557 52.037 -0.023 0.000 0.636 7 A CB -0.804 18.325 19.000 0.216 0.000 0.810 7 A HN 0.409 nan 8.150 nan 0.000 0.448 8 F N -0.539 119.500 119.950 0.148 0.000 2.855 8 F HA 0.544 5.070 4.527 -0.000 0.000 0.317 8 F C 0.924 176.785 175.800 0.101 0.000 1.169 8 F CA -0.514 57.545 58.000 0.098 0.000 1.299 8 F CB -0.022 39.023 39.000 0.076 0.000 0.962 8 F HN 0.193 nan 8.300 nan 0.000 0.506 9 A N 0.988 123.944 122.820 0.226 0.000 2.462 9 A HA 0.677 4.997 4.320 -0.000 0.000 0.243 9 A C 0.531 178.190 177.584 0.126 0.000 1.076 9 A CA 0.051 52.202 52.037 0.190 0.000 0.773 9 A CB 0.092 19.220 19.000 0.214 0.000 1.010 9 A HN 0.380 nan 8.150 nan 0.000 0.493 10 A N 2.863 125.746 122.820 0.104 0.000 2.271 10 A HA 0.690 5.009 4.320 -0.000 0.000 0.288 10 A C -1.956 175.656 177.584 0.047 0.000 1.094 10 A CA -1.291 50.789 52.037 0.072 0.000 0.828 10 A CB -0.768 18.271 19.000 0.066 0.000 1.091 10 A HN 0.748 nan 8.150 nan 0.000 0.493 11 P HA 0.308 nan 4.420 nan 0.000 0.269 11 P C 0.395 177.704 177.300 0.014 0.000 1.215 11 P CA 0.889 64.000 63.100 0.017 0.000 0.780 11 P CB 0.335 32.042 31.700 0.012 0.000 0.898 12 S N 0.000 115.703 115.700 0.005 0.000 2.498 12 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 12 S CA 0.000 58.200 58.200 0.001 0.000 1.107 12 S CB 0.000 63.201 63.200 0.001 0.000 0.593 12 S HN 0.000 nan 8.310 nan 0.000 0.517