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 1aqd_1_F DATA FIRST_RESID 3 DATA SEQUENCE SDWRFLRGYH QYA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.662 174.600 0.103 0.000 1.055 3 S CA 0.000 58.242 58.200 0.071 0.000 1.107 3 S CB 0.000 63.243 63.200 0.071 0.000 0.593 4 D N 1.530 121.975 120.400 0.074 0.000 2.371 4 D HA -0.007 4.633 4.640 0.000 0.000 0.256 4 D C -0.244 176.116 176.300 0.100 0.000 1.193 4 D CA -0.034 54.026 54.000 0.100 0.000 0.881 4 D CB 0.654 41.495 40.800 0.068 0.000 1.143 4 D HN 0.341 nan 8.370 nan 0.000 0.473 5 W N 4.000 125.328 121.300 0.047 0.000 2.345 5 W HA 0.173 4.833 4.660 0.000 0.000 0.308 5 W C -0.281 176.303 176.519 0.107 0.000 1.273 5 W CA -0.612 56.767 57.345 0.057 0.000 1.243 5 W CB 0.683 30.165 29.460 0.038 0.000 1.260 5 W HN 0.327 nan 8.180 nan 0.000 0.509 6 R N 5.132 125.451 120.500 -0.302 0.000 2.573 6 R HA 0.527 4.867 4.340 0.000 0.000 0.272 6 R C -0.669 175.718 176.300 0.144 0.000 1.009 6 R CA -0.559 55.532 56.100 -0.015 0.000 1.059 6 R CB 1.326 31.554 30.300 -0.121 0.000 1.112 6 R HN 0.355 nan 8.270 nan 0.000 0.517 7 F N -0.815 119.134 119.950 -0.002 0.000 2.629 7 F HA 0.584 5.111 4.527 0.000 0.000 0.316 7 F C -1.596 174.216 175.800 0.020 0.000 1.081 7 F CA -1.461 56.566 58.000 0.045 0.000 0.954 7 F CB 0.980 40.043 39.000 0.106 0.000 1.337 7 F HN 0.149 nan 8.300 nan 0.000 0.474 8 L N 2.535 123.677 121.223 -0.135 0.000 2.331 8 L HA 0.634 4.974 4.340 0.000 0.000 0.275 8 L C -0.148 176.632 176.870 -0.150 0.000 1.022 8 L CA -0.981 53.725 54.840 -0.224 0.000 0.812 8 L CB 1.953 43.969 42.059 -0.072 0.000 1.257 8 L HN 0.799 nan 8.230 nan 0.000 0.435 9 R N 0.121 120.519 120.500 -0.170 0.000 2.664 9 R HA 0.594 4.934 4.340 0.000 0.000 0.286 9 R C -0.300 176.004 176.300 0.007 0.000 0.967 9 R CA -0.520 55.563 56.100 -0.027 0.000 0.933 9 R CB 1.955 32.239 30.300 -0.027 0.000 1.146 9 R HN 0.798 nan 8.270 nan 0.000 0.468 10 G N 1.755 110.565 108.800 0.017 0.000 2.420 10 G HA2 0.141 4.101 3.960 0.000 0.000 0.284 10 G HA3 0.141 4.101 3.960 0.000 0.000 0.284 10 G C -1.180 173.723 174.900 0.005 0.000 1.177 10 G CA -0.270 44.842 45.100 0.020 0.000 0.841 10 G HN 0.507 nan 8.290 nan 0.000 0.527 11 Y N 0.493 120.742 120.300 -0.085 0.000 2.281 11 Y HA 0.236 4.786 4.550 0.000 0.000 0.337 11 Y C 1.174 176.996 175.900 -0.130 0.000 1.304 11 Y CA -0.490 57.565 58.100 -0.076 0.000 1.465 11 Y CB 0.690 39.153 38.460 0.004 0.000 1.350 11 Y HN 0.445 nan 8.280 nan 0.000 0.575 12 H N 2.860 121.692 119.070 -0.398 0.000 2.646 12 H HA 0.104 4.660 4.556 0.000 0.000 0.325 12 H C -0.176 175.136 175.328 -0.027 0.000 1.075 12 H CA -0.342 55.577 56.048 -0.216 0.000 1.421 12 H CB 0.848 30.413 29.762 -0.327 0.000 1.461 12 H HN 0.548 nan 8.280 nan 0.000 0.525 13 Q N 1.828 121.708 119.800 0.133 0.000 2.395 13 Q HA -0.090 4.250 4.340 0.000 0.000 0.271 13 Q C -0.191 175.901 176.000 0.154 0.000 1.026 13 Q CA 0.208 56.098 55.803 0.146 0.000 0.900 13 Q CB 0.532 29.336 28.738 0.109 0.000 1.266 13 Q HN 0.556 nan 8.270 nan 0.000 0.430 14 Y N 1.474 121.818 120.300 0.074 0.000 2.697 14 Y HA 0.182 4.733 4.550 0.000 0.000 0.349 14 Y C -0.147 175.776 175.900 0.038 0.000 1.120 14 Y CA -0.102 58.033 58.100 0.058 0.000 1.468 14 Y CB -0.082 38.410 38.460 0.053 0.000 1.182 14 Y HN 0.604 nan 8.280 nan 0.000 0.525 15 A N 0.000 122.599 122.820 -0.368 0.000 0.000 15 A HA 0.000 4.320 4.320 0.000 0.000 0.000 15 A CA 0.000 51.872 52.037 -0.274 0.000 0.000 15 A CB 0.000 18.903 19.000 -0.162 0.000 0.000 15 A HN 0.000 nan 8.150 nan 0.000 0.000