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 2zvk_1_U DATA FIRST_RESID 693 DATA SEQUENCE CKRPRPEGMQ TLESFFKPLT 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 693 C HA 0.000 nan 4.460 nan 0.000 0.325 693 C C 0.000 174.990 174.990 0.000 0.000 1.270 693 C CA 0.000 59.018 59.018 0.000 0.000 1.963 693 C CB 0.000 27.741 27.740 0.001 0.000 2.134 694 K N 1.250 121.650 120.400 0.000 0.000 2.349 694 K HA 0.272 4.592 4.320 0.000 0.000 0.289 694 K C 0.454 177.054 176.600 0.001 0.000 1.064 694 K CA 0.047 56.334 56.287 0.000 0.000 0.947 694 K CB 0.502 33.002 32.500 0.000 0.000 1.007 694 K HN 0.584 nan 8.250 nan 0.000 0.478 695 R N 5.656 126.157 120.500 0.002 0.000 2.421 695 R HA 0.080 4.420 4.340 0.000 0.000 0.305 695 R C -2.000 174.302 176.300 0.003 0.000 1.039 695 R CA -1.189 54.913 56.100 0.003 0.000 1.003 695 R CB 0.216 30.518 30.300 0.003 0.000 0.959 695 R HN 0.383 nan 8.270 nan 0.000 0.427 696 P HA 0.047 nan 4.420 nan 0.000 0.268 696 P C -1.175 176.128 177.300 0.005 0.000 1.204 696 P CA 0.193 63.296 63.100 0.004 0.000 0.768 696 P CB 0.517 32.220 31.700 0.004 0.000 0.842 697 R N 2.384 122.887 120.500 0.006 0.000 2.535 697 R HA 0.492 4.832 4.340 0.000 0.000 0.274 697 R C -2.816 173.488 176.300 0.007 0.000 1.090 697 R CA -1.771 54.334 56.100 0.007 0.000 0.930 697 R CB 0.564 30.869 30.300 0.008 0.000 1.223 697 R HN 0.225 nan 8.270 nan 0.000 0.441 698 P HA -0.000 nan 4.420 nan 0.000 0.268 698 P C -0.713 176.591 177.300 0.007 0.000 1.208 698 P CA 0.025 63.129 63.100 0.006 0.000 0.777 698 P CB 0.588 32.292 31.700 0.006 0.000 0.875 699 E N 0.652 120.855 120.200 0.006 0.000 2.299 699 E HA 0.332 4.682 4.350 0.000 0.000 0.272 699 E C 0.900 177.504 176.600 0.007 0.000 1.043 699 E CA 0.254 56.657 56.400 0.005 0.000 0.895 699 E CB -0.057 29.645 29.700 0.004 0.000 1.011 699 E HN 0.831 nan 8.360 nan 0.000 0.432 700 G N 2.980 111.785 108.800 0.009 0.000 2.154 700 G HA2 -0.209 3.751 3.960 0.000 0.000 0.186 700 G HA3 -0.209 3.751 3.960 0.000 0.000 0.186 700 G C 0.065 174.977 174.900 0.020 0.000 1.000 700 G CA -0.101 45.006 45.100 0.012 0.000 0.664 700 G HN 0.437 nan 8.290 nan 0.000 0.513 701 M N -0.791 118.824 119.600 0.025 0.000 2.691 701 M HA 0.753 5.233 4.480 0.000 0.000 0.293 701 M C -0.612 175.720 176.300 0.053 0.000 1.259 701 M CA -1.149 54.178 55.300 0.044 0.000 0.827 701 M CB 1.668 34.290 32.600 0.036 0.000 1.753 701 M HN -0.017 nan 8.290 nan 0.000 0.465 702 Q N 0.255 120.116 119.800 0.101 0.000 2.257 702 Q HA 0.530 4.870 4.340 0.000 0.000 0.262 702 Q C -0.669 175.400 176.000 0.115 0.000 0.997 702 Q CA -0.628 55.228 55.803 0.088 0.000 0.873 702 Q CB 1.205 29.981 28.738 0.063 0.000 1.312 702 Q HN 0.563 nan 8.270 nan 0.000 0.450 703 T N 1.404 115.997 114.554 0.065 0.000 2.906 703 T HA -0.053 4.297 4.350 0.000 0.000 0.329 703 T C 1.162 175.946 174.700 0.140 0.000 1.091 703 T CA 0.326 62.468 62.100 0.070 0.000 1.127 703 T CB 0.167 69.054 68.868 0.032 0.000 1.035 703 T HN 0.479 nan 8.240 nan 0.000 0.547 704 L N 1.554 122.842 121.223 0.108 0.000 2.291 704 L HA -0.062 4.278 4.340 0.000 0.000 0.214 704 L C 2.557 179.480 176.870 0.089 0.000 1.120 704 L CA 1.199 56.094 54.840 0.091 0.000 0.799 704 L CB -0.471 41.617 42.059 0.048 0.000 0.925 704 L HN 0.750 nan 8.230 nan 0.000 0.446 705 E N -0.233 120.015 120.200 0.080 0.000 2.160 705 E HA -0.181 4.169 4.350 0.000 0.000 0.195 705 E C 1.988 178.586 176.600 -0.004 0.000 0.991 705 E CA 1.388 57.825 56.400 0.062 0.000 0.810 705 E CB -0.142 29.582 29.700 0.041 0.000 0.742 705 E HN 0.388 nan 8.360 nan 0.000 0.466 706 S N -0.238 115.409 115.700 -0.087 0.000 2.603 706 S HA -0.003 4.467 4.470 0.000 0.000 0.229 706 S C 0.975 175.293 174.600 -0.470 0.000 0.972 706 S CA 0.675 58.704 58.200 -0.285 0.000 0.935 706 S CB -0.004 62.938 63.200 -0.430 0.000 0.769 706 S HN 0.235 nan 8.310 nan 0.000 0.536 707 F N -0.983 118.856 119.950 -0.186 0.000 2.729 707 F HA 0.425 4.952 4.527 -0.000 0.000 0.304 707 F C 0.116 175.825 175.800 -0.151 0.000 1.008 707 F CA -0.418 57.399 58.000 -0.305 0.000 1.188 707 F CB 0.725 39.302 39.000 -0.705 0.000 0.980 707 F HN 0.039 nan 8.300 nan 0.000 0.627 708 F N 1.019 121.086 119.950 0.195 0.000 2.496 708 F HA 0.420 4.947 4.527 0.000 0.000 0.341 708 F C -0.109 175.731 175.800 0.067 0.000 1.134 708 F CA -1.419 56.646 58.000 0.109 0.000 0.968 708 F CB 1.267 40.322 39.000 0.091 0.000 1.205 708 F HN -0.464 nan 8.300 nan 0.000 0.436 709 K N 4.935 125.463 120.400 0.213 0.000 2.368 709 K HA 0.269 4.589 4.320 0.000 0.000 0.282 709 K C -2.270 174.393 176.600 0.106 0.000 1.035 709 K CA -1.400 54.957 56.287 0.117 0.000 0.973 709 K CB 0.397 32.943 32.500 0.077 0.000 0.957 709 K HN 0.186 nan 8.250 nan 0.000 0.474 710 P HA 0.082 nan 4.420 nan 0.000 0.275 710 P C -0.264 177.062 177.300 0.043 0.000 1.227 710 P CA -0.277 62.862 63.100 0.065 0.000 0.781 710 P CB 0.502 32.233 31.700 0.052 0.000 0.906 711 L N 1.068 122.311 121.223 0.034 0.000 2.483 711 L HA 0.200 4.540 4.340 0.000 0.000 0.277 711 L C 1.223 178.104 176.870 0.019 0.000 1.248 711 L CA 0.912 55.765 54.840 0.021 0.000 0.825 711 L CB -0.147 41.920 42.059 0.014 0.000 1.096 711 L HN 0.524 nan 8.230 nan 0.000 0.512 712 T N 0.000 114.563 114.554 0.014 0.000 0.000 712 T HA 0.000 4.350 4.350 0.000 0.000 0.000 712 T CA 0.000 62.107 62.100 0.012 0.000 0.000 712 T CB 0.000 68.876 68.868 0.013 0.000 0.000 712 T HN 0.000 nan 8.240 nan 0.000 0.000