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 3mlw_1_P DATA FIRST_RESID 303 DATA SEQUENCE KRKRIHIXXG PGRAFYTTK 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 303 K HA 0.000 nan 4.320 nan 0.000 0.191 303 K C 0.000 176.610 176.600 0.016 0.000 0.988 303 K CA 0.000 56.293 56.287 0.009 0.000 0.838 303 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 304 R N 1.712 122.219 120.500 0.012 0.000 2.515 304 R HA 0.301 4.641 4.340 0.000 0.000 0.294 304 R C 0.921 177.235 176.300 0.023 0.000 1.021 304 R CA 0.015 56.126 56.100 0.018 0.000 1.081 304 R CB 0.063 30.370 30.300 0.012 0.000 1.263 304 R HN 0.246 nan 8.270 nan 0.000 0.557 305 K N 1.914 122.322 120.400 0.014 0.000 2.633 305 K HA -0.063 4.257 4.320 0.000 0.000 0.193 305 K C 0.179 176.826 176.600 0.078 0.000 1.033 305 K CA 0.201 56.482 56.287 -0.010 0.000 0.980 305 K CB 0.035 32.496 32.500 -0.064 0.000 0.800 305 K HN 0.152 nan 8.250 nan 0.000 0.493 306 R N 1.432 122.000 120.500 0.113 0.000 2.401 306 R HA 0.149 4.489 4.340 0.000 0.000 0.299 306 R C -0.802 175.613 176.300 0.191 0.000 1.064 306 R CA -0.021 56.182 56.100 0.171 0.000 1.000 306 R CB 0.353 30.709 30.300 0.093 0.000 0.973 306 R HN 0.143 nan 8.270 nan 0.000 0.438 307 I N 3.788 124.530 120.570 0.286 0.000 2.389 307 I HA 0.188 4.358 4.170 0.000 0.000 0.288 307 I C -0.083 176.201 176.117 0.279 0.000 0.999 307 I CA -0.604 60.854 61.300 0.263 0.000 1.129 307 I CB 1.684 39.856 38.000 0.287 0.000 1.288 307 I HN 0.543 nan 8.210 nan 0.000 0.444 308 H N 7.333 126.465 119.070 0.103 0.000 2.690 308 H HA 0.459 5.015 4.556 0.000 0.000 0.289 308 H C -0.271 175.100 175.328 0.072 0.000 1.089 308 H CA -0.786 55.301 56.048 0.065 0.000 1.299 308 H CB 0.945 30.731 29.762 0.040 0.000 1.405 308 H HN 0.641 nan 8.280 nan 0.000 0.463 313 P HA 0.355 nan 4.420 nan 0.000 0.266 313 P C 0.808 178.104 177.300 -0.007 0.000 1.215 313 P CA 1.525 64.585 63.100 -0.068 0.000 0.763 313 P CB 0.888 32.572 31.700 -0.027 0.000 0.806 314 G N 2.836 111.709 108.800 0.122 0.000 2.305 314 G HA2 -0.277 3.683 3.960 0.000 0.000 0.287 314 G HA3 -0.277 3.683 3.960 0.000 0.000 0.287 314 G C -0.046 174.886 174.900 0.052 0.000 1.036 314 G CA -0.228 44.935 45.100 0.105 0.000 0.887 314 G HN 0.630 nan 8.290 nan 0.000 0.505 315 R N -0.679 119.866 120.500 0.076 0.000 2.510 315 R HA 0.677 5.017 4.340 0.000 0.000 0.287 315 R C -0.351 175.980 176.300 0.053 0.000 1.084 315 R CA 0.146 56.229 56.100 -0.029 0.000 0.934 315 R CB 1.911 32.160 30.300 -0.084 0.000 1.201 315 R HN 0.844 nan 8.270 nan 0.000 0.431 316 A N 3.020 125.780 122.820 -0.100 0.000 2.594 316 A HA 0.880 5.200 4.320 0.000 0.000 0.291 316 A C -1.704 175.626 177.584 -0.423 0.000 1.105 316 A CA -0.534 51.470 52.037 -0.056 0.000 0.694 316 A CB 1.404 20.433 19.000 0.047 0.000 1.291 316 A HN 0.474 nan 8.150 nan 0.000 0.410 317 F N -1.414 118.506 119.950 -0.049 0.000 2.620 317 F HA 0.586 5.113 4.527 0.000 0.000 0.320 317 F C -0.408 175.294 175.800 -0.163 0.000 1.069 317 F CA -0.135 57.713 58.000 -0.253 0.000 0.953 317 F CB 1.241 39.936 39.000 -0.508 0.000 1.322 317 F HN 0.610 nan 8.300 nan 0.000 0.479 318 Y N -0.902 119.535 120.300 0.229 0.000 3.389 318 Y HA -0.268 4.282 4.550 -0.000 0.000 0.213 318 Y C 1.741 177.682 175.900 0.070 0.000 1.272 318 Y CA 0.595 58.768 58.100 0.121 0.000 1.444 318 Y CB -2.555 35.967 38.460 0.105 0.000 1.445 318 Y HN 0.676 nan 8.280 nan 0.000 0.583 319 T N -5.348 109.276 114.554 0.117 0.000 3.035 319 T HA 0.032 4.382 4.350 0.000 0.000 0.268 319 T C 0.824 175.558 174.700 0.057 0.000 1.109 319 T CA 1.437 63.571 62.100 0.056 0.000 1.119 319 T CB 0.250 69.113 68.868 -0.008 0.000 0.900 319 T HN 0.489 nan 8.240 nan 0.000 0.503 320 T N 2.009 116.611 114.554 0.079 0.000 3.176 320 T HA 0.398 4.748 4.350 0.000 0.000 0.337 320 T C -0.765 173.984 174.700 0.082 0.000 0.957 320 T CA -1.050 61.086 62.100 0.061 0.000 1.092 320 T CB 0.668 69.558 68.868 0.036 0.000 1.018 320 T HN 0.622 nan 8.240 nan 0.000 0.473 321 K N 0.000 120.445 120.400 0.076 0.000 2.780 321 K HA 0.000 4.320 4.320 0.000 0.000 0.191 321 K CA 0.000 56.320 56.287 0.055 0.000 0.838 321 K CB 0.000 32.521 32.500 0.034 0.000 1.064 321 K HN 0.000 nan 8.250 nan 0.000 0.543