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 1fm6_1_V DATA FIRST_RESID 628 DATA SEQUENCE ERHKILHRLL QEGSP 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 628 E HA 0.000 nan 4.350 nan 0.000 0.291 628 E C 0.000 176.304 176.600 -0.493 0.000 1.382 628 E CA 0.000 56.260 56.400 -0.233 0.000 0.976 628 E CB 0.000 29.623 29.700 -0.129 0.000 0.812 629 R N 0.829 121.000 120.500 -0.549 0.000 2.388 629 R HA -0.080 4.260 4.340 -0.000 0.000 0.344 629 R C -1.910 174.062 176.300 -0.546 0.000 1.043 629 R CA 0.785 56.619 56.100 -0.443 0.000 0.776 629 R CB -2.437 27.714 30.300 -0.249 0.000 2.324 629 R HN 0.678 nan 8.270 nan 0.000 0.479 630 H N 1.463 120.532 119.070 -0.000 0.000 2.645 630 H HA 0.251 4.806 4.556 -0.000 0.000 0.257 630 H C 0.841 176.199 175.328 0.051 0.000 1.269 630 H CA -0.729 55.334 56.048 0.025 0.000 1.409 630 H CB 1.206 30.990 29.762 0.037 0.000 1.434 630 H HN 0.246 nan 8.280 nan 0.000 0.505 631 K N 1.515 121.963 120.400 0.080 0.000 2.001 631 K HA -0.162 4.157 4.320 -0.000 0.000 0.214 631 K C 1.367 178.035 176.600 0.113 0.000 1.050 631 K CA 1.710 58.042 56.287 0.075 0.000 0.934 631 K CB 0.027 32.547 32.500 0.032 0.000 0.718 631 K HN 0.448 nan 8.250 nan 0.000 0.443 632 I N 1.273 121.898 120.570 0.092 0.000 2.127 632 I HA -0.298 3.871 4.170 -0.000 0.000 0.241 632 I C 2.514 178.679 176.117 0.080 0.000 1.075 632 I CA 1.154 62.498 61.300 0.074 0.000 1.334 632 I CB -0.367 37.665 38.000 0.054 0.000 1.040 632 I HN 0.198 nan 8.210 nan 0.000 0.405 633 L N 0.302 121.586 121.223 0.102 0.000 2.017 633 L HA -0.276 4.064 4.340 -0.000 0.000 0.208 633 L C 2.832 179.757 176.870 0.093 0.000 1.073 633 L CA 1.847 56.736 54.840 0.082 0.000 0.745 633 L CB -0.768 41.340 42.059 0.082 0.000 0.894 633 L HN 0.462 nan 8.230 nan 0.000 0.432 634 H N 0.260 119.366 119.070 0.059 0.000 2.389 634 H HA -0.197 4.359 4.556 -0.000 0.000 0.299 634 H C 2.329 177.673 175.328 0.027 0.000 1.081 634 H CA 1.718 57.792 56.048 0.044 0.000 1.345 634 H CB 0.136 29.926 29.762 0.046 0.000 1.393 634 H HN 0.313 nan 8.280 nan 0.000 0.520 635 R N -0.135 120.448 120.500 0.139 0.000 2.066 635 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 635 R C 2.258 178.558 176.300 0.001 0.000 1.131 635 R CA 1.194 57.343 56.100 0.081 0.000 0.955 635 R CB -0.017 30.332 30.300 0.082 0.000 0.851 635 R HN 0.161 nan 8.270 nan 0.000 0.432 636 L N 0.980 122.204 121.223 0.002 0.000 2.027 636 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 636 L C 2.357 179.202 176.870 -0.042 0.000 1.074 636 L CA 1.481 56.313 54.840 -0.013 0.000 0.745 636 L CB -0.844 41.214 42.059 -0.001 0.000 0.898 636 L HN 0.254 nan 8.230 nan 0.000 0.433 637 L N -0.847 120.338 121.223 -0.064 0.000 2.042 637 L HA -0.288 4.051 4.340 -0.000 0.000 0.210 637 L C 2.595 179.395 176.870 -0.117 0.000 1.076 637 L CA 1.631 56.419 54.840 -0.087 0.000 0.749 637 L CB -0.357 41.641 42.059 -0.102 0.000 0.893 637 L HN 0.449 nan 8.230 nan 0.000 0.432 638 Q N 0.806 120.495 119.800 -0.185 0.000 2.369 638 Q HA -0.130 4.209 4.340 -0.000 0.000 0.206 638 Q C 0.857 176.809 176.000 -0.079 0.000 0.963 638 Q CA 0.413 56.115 55.803 -0.168 0.000 0.894 638 Q CB 0.063 28.646 28.738 -0.259 0.000 0.965 638 Q HN 0.541 nan 8.270 nan 0.000 0.475 639 E N -1.159 119.007 120.200 -0.056 0.000 2.383 639 E HA 0.271 4.620 4.350 -0.000 0.000 0.264 639 E C 0.147 176.731 176.600 -0.027 0.000 1.050 639 E CA 0.432 56.815 56.400 -0.029 0.000 0.896 639 E CB 0.884 30.573 29.700 -0.017 0.000 0.982 639 E HN 0.278 nan 8.360 nan 0.000 0.424 640 G N 1.586 110.376 108.800 -0.018 0.000 3.732 640 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 640 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 640 G C 0.453 175.346 174.900 -0.011 0.000 0.903 640 G CA 0.299 45.389 45.100 -0.015 0.000 0.896 640 G HN 0.615 nan 8.290 nan 0.000 0.685 641 S N -0.213 115.482 115.700 -0.010 0.000 2.930 641 S HA 0.406 4.876 4.470 -0.000 0.000 0.253 641 S C -0.314 174.284 174.600 -0.003 0.000 1.083 641 S CA 1.205 59.401 58.200 -0.006 0.000 0.836 641 S CB -0.727 62.469 63.200 -0.006 0.000 0.814 641 S HN 0.242 nan 8.310 nan 0.000 0.467 642 P HA 0.000 nan 4.420 nan 0.000 0.000 642 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 642 P CB 0.000 31.701 31.700 0.001 0.000 0.000