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 2xb2_1_G DATA FIRST_RESID 418 DATA SEQUENCE IRNKDRPAMQ LYQPG 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 418 I HA 0.000 nan 4.170 nan 0.000 0.288 418 I C 0.000 176.118 176.117 0.001 0.000 1.063 418 I CA 0.000 61.301 61.300 0.001 0.000 1.566 418 I CB 0.000 38.001 38.000 0.001 0.000 1.214 419 R N 4.021 124.522 120.500 0.001 0.000 2.822 419 R HA 0.240 4.580 4.340 -0.000 0.000 0.277 419 R C 1.134 177.435 176.300 0.002 0.000 1.102 419 R CA 0.392 56.493 56.100 0.001 0.000 1.207 419 R CB 0.383 30.684 30.300 0.001 0.000 1.139 419 R HN 0.502 nan 8.270 nan 0.000 0.557 420 N N 0.978 119.679 118.700 0.002 0.000 2.188 420 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 420 N C 1.116 176.627 175.510 0.002 0.000 1.018 420 N CA 1.153 54.204 53.050 0.002 0.000 0.858 420 N CB -0.131 38.358 38.487 0.002 0.000 0.989 420 N HN 0.461 nan 8.380 nan 0.000 0.426 421 K N 1.058 121.459 120.400 0.002 0.000 2.127 421 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 421 K C 0.839 177.440 176.600 0.001 0.000 1.047 421 K CA 1.594 57.882 56.287 0.002 0.000 0.927 421 K CB 0.096 32.596 32.500 0.001 0.000 0.716 421 K HN 0.148 nan 8.250 nan 0.000 0.450 422 D N 0.275 120.676 120.400 0.001 0.000 2.162 422 D HA -0.062 4.578 4.640 -0.000 0.000 0.203 422 D C 0.334 176.635 176.300 0.002 0.000 0.967 422 D CA 0.630 54.631 54.000 0.001 0.000 0.840 422 D CB -0.037 40.764 40.800 0.001 0.000 0.972 422 D HN 0.190 nan 8.370 nan 0.000 0.482 423 R N 2.105 122.606 120.500 0.002 0.000 2.585 423 R HA 0.122 4.462 4.340 -0.000 0.000 0.275 423 R C -1.877 174.425 176.300 0.002 0.000 1.018 423 R CA -0.671 55.431 56.100 0.002 0.000 1.072 423 R CB -0.097 30.205 30.300 0.003 0.000 0.953 423 R HN 0.119 nan 8.270 nan 0.000 0.419 424 P HA 0.089 nan 4.420 nan 0.000 0.274 424 P C -0.853 176.449 177.300 0.004 0.000 1.231 424 P CA -0.453 62.648 63.100 0.003 0.000 0.790 424 P CB 0.844 32.545 31.700 0.002 0.000 0.951 425 A N 3.560 126.382 122.820 0.003 0.000 2.565 425 A HA 0.095 4.415 4.320 -0.000 0.000 0.237 425 A C 0.767 178.355 177.584 0.007 0.000 1.053 425 A CA -0.160 51.880 52.037 0.005 0.000 0.755 425 A CB -0.490 18.512 19.000 0.004 0.000 0.980 425 A HN 0.756 nan 8.150 nan 0.000 0.506 426 M N 1.357 120.962 119.600 0.009 0.000 2.240 426 M HA 0.089 4.569 4.480 -0.000 0.000 0.317 426 M C 0.448 176.757 176.300 0.015 0.000 1.087 426 M CA 0.101 55.408 55.300 0.012 0.000 1.176 426 M CB 0.399 33.007 32.600 0.013 0.000 1.439 426 M HN 0.789 nan 8.290 nan 0.000 0.452 427 Q N 2.770 122.581 119.800 0.019 0.000 2.286 427 Q HA 0.377 4.717 4.340 -0.000 0.000 0.267 427 Q C -1.719 174.303 176.000 0.038 0.000 1.028 427 Q CA 0.175 55.992 55.803 0.024 0.000 0.901 427 Q CB 0.501 29.255 28.738 0.026 0.000 1.183 427 Q HN 0.545 nan 8.270 nan 0.000 0.392 428 L N 3.930 125.175 121.223 0.036 0.000 2.331 428 L HA 0.364 4.704 4.340 -0.000 0.000 0.275 428 L C -0.851 176.064 176.870 0.075 0.000 1.022 428 L CA -0.748 54.127 54.840 0.059 0.000 0.812 428 L CB 0.904 42.987 42.059 0.039 0.000 1.257 428 L HN 0.593 nan 8.230 nan 0.000 0.435 429 Y N 3.856 124.156 120.300 -0.000 0.000 2.496 429 Y HA 0.277 4.827 4.550 -0.000 0.000 0.334 429 Y C -0.044 175.856 175.900 -0.000 0.000 1.080 429 Y CA -0.485 57.615 58.100 -0.000 0.000 1.355 429 Y CB 0.438 38.898 38.460 -0.000 0.000 1.193 429 Y HN 0.592 nan 8.280 nan 0.000 0.523 430 Q N 7.594 126.962 119.800 -0.719 0.000 2.347 430 Q HA 0.390 4.730 4.340 -0.000 0.000 0.262 430 Q C -2.926 172.574 176.000 -0.833 0.000 0.980 430 Q CA -2.505 52.965 55.803 -0.556 0.000 0.867 430 Q CB 1.311 29.876 28.738 -0.289 0.000 1.242 430 Q HN 0.544 nan 8.270 nan 0.000 0.453 431 P HA 0.227 nan 4.420 nan 0.000 0.241 431 P C -0.348 176.874 177.300 -0.130 0.000 1.760 431 P CA 0.225 63.188 63.100 -0.228 0.000 1.081 431 P CB 0.136 31.858 31.700 0.036 0.000 1.975 432 G N 0.000 108.705 108.800 -0.159 0.000 0.000 432 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 432 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 432 G CA 0.000 45.049 45.100 -0.084 0.000 0.000 432 G HN 0.000 nan 8.290 nan 0.000 0.000