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_U DATA FIRST_RESID 418 DATA SEQUENCE IRNKDRPAMQ LYQPGAR 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 0.002 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 0.002 0.000 1.214 419 R N 2.417 122.918 120.500 0.001 0.000 2.606 419 R HA 0.534 4.874 4.340 0.000 0.000 0.249 419 R C 0.294 176.595 176.300 0.002 0.000 1.127 419 R CA 0.028 56.129 56.100 0.002 0.000 1.133 419 R CB -0.221 30.080 30.300 0.001 0.000 1.243 419 R HN 0.802 nan 8.270 nan 0.000 0.558 420 N N -0.032 118.669 118.700 0.002 0.000 2.459 420 N HA -0.088 4.652 4.740 0.000 0.000 0.181 420 N C 2.021 177.532 175.510 0.002 0.000 1.046 420 N CA 1.106 54.158 53.050 0.002 0.000 0.904 420 N CB 0.131 38.620 38.487 0.002 0.000 0.964 420 N HN 0.742 nan 8.380 nan 0.000 0.444 421 K N 1.037 121.438 120.400 0.002 0.000 2.076 421 K HA -0.031 4.289 4.320 0.000 0.000 0.204 421 K C 1.226 177.827 176.600 0.002 0.000 1.051 421 K CA 1.205 57.493 56.287 0.002 0.000 0.949 421 K CB -0.321 32.180 32.500 0.001 0.000 0.726 421 K HN 0.163 nan 8.250 nan 0.000 0.443 422 D N -0.290 120.111 120.400 0.001 0.000 2.325 422 D HA 0.060 4.700 4.640 0.000 0.000 0.225 422 D C 0.108 176.409 176.300 0.002 0.000 1.096 422 D CA -0.007 53.993 54.000 0.001 0.000 0.844 422 D CB 0.250 41.050 40.800 0.001 0.000 0.925 422 D HN 0.310 nan 8.370 nan 0.000 0.513 423 R N 2.089 122.590 120.500 0.002 0.000 2.407 423 R HA 0.298 4.639 4.340 0.000 0.000 0.303 423 R C -2.159 174.143 176.300 0.003 0.000 0.981 423 R CA -1.365 54.736 56.100 0.002 0.000 0.905 423 R CB 1.279 31.580 30.300 0.003 0.000 1.099 423 R HN -0.106 nan 8.270 nan 0.000 0.459 424 P HA 0.063 nan 4.420 nan 0.000 0.270 424 P C -0.959 176.343 177.300 0.004 0.000 1.223 424 P CA -0.347 62.754 63.100 0.003 0.000 0.785 424 P CB 0.655 32.357 31.700 0.002 0.000 0.923 425 A N 2.773 125.595 122.820 0.004 0.000 2.445 425 A HA 0.281 4.601 4.320 0.000 0.000 0.242 425 A C 0.713 178.301 177.584 0.008 0.000 1.075 425 A CA -0.501 51.540 52.037 0.006 0.000 0.777 425 A CB -0.258 18.745 19.000 0.005 0.000 1.013 425 A HN 0.775 nan 8.150 nan 0.000 0.493 426 M N 1.736 121.342 119.600 0.010 0.000 2.219 426 M HA 0.168 4.649 4.480 0.000 0.000 0.353 426 M C -0.466 175.844 176.300 0.017 0.000 1.304 426 M CA -0.150 55.158 55.300 0.013 0.000 1.115 426 M CB 0.249 32.858 32.600 0.014 0.000 1.664 426 M HN 0.699 nan 8.290 nan 0.000 0.459 427 Q N 3.721 123.532 119.800 0.019 0.000 2.388 427 Q HA 0.134 4.474 4.340 0.000 0.000 0.302 427 Q C -1.022 175.002 176.000 0.039 0.000 1.149 427 Q CA 0.476 56.293 55.803 0.023 0.000 1.014 427 Q CB -0.342 28.410 28.738 0.024 0.000 1.072 427 Q HN 0.551 nan 8.270 nan 0.000 0.395 428 L N 2.577 123.822 121.223 0.038 0.000 2.416 428 L HA 0.359 4.699 4.340 0.000 0.000 0.262 428 L C -0.578 176.346 176.870 0.089 0.000 1.093 428 L CA -0.658 54.220 54.840 0.064 0.000 0.801 428 L CB 0.397 42.483 42.059 0.045 0.000 1.191 428 L HN 0.568 nan 8.230 nan 0.000 0.459 429 Y N 2.254 122.554 120.300 -0.000 0.000 2.304 429 Y HA 0.401 4.951 4.550 -0.000 0.000 0.328 429 Y C -0.337 175.563 175.900 -0.000 0.000 1.123 429 Y CA -0.598 57.502 58.100 -0.000 0.000 1.218 429 Y CB 0.777 39.237 38.460 -0.000 0.000 1.207 429 Y HN 0.563 nan 8.280 nan 0.000 0.495 430 Q N 7.813 127.165 119.800 -0.748 0.000 2.333 430 Q HA 0.342 4.682 4.340 0.000 0.000 0.268 430 Q C -2.712 172.819 176.000 -0.782 0.000 1.007 430 Q CA -2.205 53.281 55.803 -0.529 0.000 0.810 430 Q CB 1.903 30.468 28.738 -0.289 0.000 1.264 430 Q HN 0.600 nan 8.270 nan 0.000 0.452 431 P HA 0.064 nan 4.420 nan 0.000 0.249 431 P C 0.421 177.666 177.300 -0.092 0.000 1.241 431 P CA 0.164 63.180 63.100 -0.140 0.000 0.781 431 P CB 0.007 31.750 31.700 0.072 0.000 1.088 432 G N 0.034 108.756 108.800 -0.130 0.000 2.441 432 G HA2 0.378 4.338 3.960 0.000 0.000 0.243 432 G HA3 0.378 4.338 3.960 0.000 0.000 0.243 432 G C 0.477 175.343 174.900 -0.057 0.000 1.281 432 G CA 0.344 45.399 45.100 -0.075 0.000 0.854 432 G HN 0.319 nan 8.290 nan 0.000 0.560 433 A N 1.231 124.034 122.820 -0.029 0.000 2.134 433 A HA 0.814 5.134 4.320 0.000 0.000 0.169 433 A C 0.972 178.550 177.584 -0.010 0.000 1.465 433 A CA 1.732 53.759 52.037 -0.017 0.000 1.855 433 A CB -0.355 18.643 19.000 -0.003 0.000 1.812 433 A HN 2.091 nan 8.150 nan 0.000 0.866 434 R N 0.000 120.497 120.500 -0.005 0.000 0.000 434 R HA 0.000 4.340 4.340 0.000 0.000 0.000 434 R CA 0.000 nan 56.100 nan 0.000 0.000 434 R CB 0.000 nan 30.300 nan 0.000 0.000 434 R HN 0.000 nan 8.270 nan 0.000 0.000