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 1r2b_1_C DATA FIRST_RESID -1 DATA SEQUENCE GSXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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XXXXXXXXXX XXXXXLVATV KEAGRSIHEI PR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.900 174.900 0.000 0.000 0.946 -1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 1415 V N 2.230 122.144 119.914 0.000 0.000 2.540 1415 V HA 0.256 4.376 4.120 0.000 0.000 0.297 1415 V C 1.034 177.128 176.094 0.001 0.000 1.024 1415 V CA 0.140 62.441 62.300 0.001 0.000 1.105 1415 V CB 1.112 32.935 31.823 0.001 0.000 0.938 1415 V HN 0.780 nan 8.190 nan 0.000 0.482 1416 A N 4.844 127.664 122.820 0.001 0.000 2.366 1416 A HA 0.642 4.962 4.320 0.000 0.000 0.272 1416 A C 0.584 178.169 177.584 0.001 0.000 1.135 1416 A CA -0.011 52.026 52.037 0.001 0.000 0.804 1416 A CB 0.305 19.305 19.000 0.001 0.000 1.064 1416 A HN 1.028 nan 8.150 nan 0.000 0.499 1417 T N -0.767 113.787 114.554 0.001 0.000 2.912 1417 T HA 0.702 5.052 4.350 0.000 0.000 0.288 1417 T C -0.579 174.122 174.700 0.001 0.000 1.030 1417 T CA -0.698 61.403 62.100 0.001 0.000 1.020 1417 T CB 1.440 70.308 68.868 0.001 0.000 1.056 1417 T HN 1.537 nan 8.240 nan 0.000 0.480 1418 V N 0.930 120.845 119.914 0.001 0.000 3.087 1418 V HA 0.658 4.778 4.120 0.000 0.000 0.306 1418 V C -1.604 174.492 176.094 0.002 0.000 1.187 1418 V CA -1.003 61.298 62.300 0.002 0.000 0.999 1418 V CB 2.395 34.219 31.823 0.002 0.000 1.049 1418 V HN 1.072 nan 8.190 nan 0.000 0.431 1419 K N 2.600 123.001 120.400 0.002 0.000 2.123 1419 K HA 0.658 4.978 4.320 0.000 0.000 0.259 1419 K C -1.229 175.373 176.600 0.003 0.000 0.960 1419 K CA -0.619 55.670 56.287 0.003 0.000 0.872 1419 K CB 1.817 34.319 32.500 0.002 0.000 1.079 1419 K HN 0.647 nan 8.250 nan 0.000 0.440 1420 E N 1.094 121.296 120.200 0.004 0.000 2.155 1420 E HA 0.323 4.673 4.350 0.000 0.000 0.264 1420 E C -0.662 175.941 176.600 0.004 0.000 0.886 1420 E CA -0.413 55.990 56.400 0.004 0.000 0.752 1420 E CB 1.599 31.302 29.700 0.005 0.000 1.133 1420 E HN 0.624 nan 8.360 nan 0.000 0.414 1421 A N 3.688 126.511 122.820 0.004 0.000 2.195 1421 A HA 0.377 4.697 4.320 0.000 0.000 0.210 1421 A C 1.157 178.744 177.584 0.005 0.000 1.165 1421 A CA 0.521 52.561 52.037 0.004 0.000 0.806 1421 A CB -0.160 18.842 19.000 0.003 0.000 0.847 1421 A HN 0.597 nan 8.150 nan 0.000 0.482 1422 G N -0.420 108.384 108.800 0.006 0.000 2.621 1422 G HA2 0.376 4.336 3.960 0.000 0.000 0.271 1422 G HA3 0.376 4.336 3.960 0.000 0.000 0.271 1422 G C 0.140 175.045 174.900 0.009 0.000 1.236 1422 G CA -0.635 44.469 45.100 0.007 0.000 0.958 1422 G HN 0.593 nan 8.290 nan 0.000 0.512 1423 R N -1.185 119.322 120.500 0.011 0.000 2.538 1423 R HA 0.088 4.428 4.340 0.000 0.000 0.282 1423 R C 1.485 177.797 176.300 0.020 0.000 1.009 1423 R CA 0.741 56.850 56.100 0.015 0.000 1.063 1423 R CB 0.469 30.778 30.300 0.016 0.000 0.945 1423 R HN 0.506 nan 8.270 nan 0.000 0.414 1424 S N 4.998 120.712 115.700 0.023 0.000 2.503 1424 S HA 0.112 4.582 4.470 0.000 0.000 0.217 1424 S C 0.967 175.592 174.600 0.041 0.000 0.999 1424 S CA 0.142 58.358 58.200 0.026 0.000 0.914 1424 S CB -0.348 62.865 63.200 0.022 0.000 0.782 1424 S HN 0.625 nan 8.310 nan 0.000 0.520 1425 I N -1.445 119.163 120.570 0.063 0.000 3.279 1425 I HA 0.532 4.702 4.170 0.000 0.000 0.315 1425 I C -0.266 175.953 176.117 0.170 0.000 1.225 1425 I CA -1.598 59.774 61.300 0.119 0.000 0.947 1425 I CB 0.980 39.075 38.000 0.158 0.000 1.293 1425 I HN 0.261 nan 8.210 nan 0.000 0.468 1426 H N -0.091 118.979 119.070 -0.000 0.000 2.836 1426 H HA 0.298 4.854 4.556 -0.000 0.000 0.368 1426 H C -0.710 174.618 175.328 -0.000 0.000 1.164 1426 H CA -0.531 55.517 56.048 -0.000 0.000 1.425 1426 H CB 0.966 30.728 29.762 -0.000 0.000 1.414 1426 H HN 0.720 nan 8.280 nan 0.000 0.614 1427 E N 2.935 123.077 120.200 -0.097 0.000 2.109 1427 E HA 0.208 4.558 4.350 0.000 0.000 0.278 1427 E C -0.579 175.867 176.600 -0.257 0.000 0.954 1427 E CA -0.693 55.603 56.400 -0.172 0.000 0.779 1427 E CB 0.726 30.384 29.700 -0.070 0.000 1.093 1427 E HN 0.517 nan 8.360 nan 0.000 0.401 1428 I N 7.353 127.718 120.570 -0.341 0.000 2.517 1428 I HA 0.104 4.274 4.170 0.000 0.000 0.285 1428 I C -1.447 174.598 176.117 -0.119 0.000 1.106 1428 I CA -1.507 59.643 61.300 -0.251 0.000 1.402 1428 I CB 0.427 38.296 38.000 -0.219 0.000 1.399 1428 I HN 0.450 nan 8.210 nan 0.000 0.535 1429 P HA 0.208 nan 4.420 nan 0.000 0.272 1429 P C -0.389 176.891 177.300 -0.033 0.000 1.230 1429 P CA -0.393 62.682 63.100 -0.042 0.000 0.788 1429 P CB 0.766 32.452 31.700 -0.024 0.000 0.949 1430 R N 0.000 120.485 120.500 -0.025 0.000 2.786 1430 R HA 0.000 4.340 4.340 0.000 0.000 0.208 1430 R CA 0.000 56.088 56.100 -0.019 0.000 0.921 1430 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 1430 R HN 0.000 nan 8.270 nan 0.000 0.535