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 1cqt_1_J DATA FIRST_RESID 800 DATA SEQUENCE ARPYQGVRVK EPVKELLRRK RGH 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 800 A HA 0.000 nan 4.320 nan 0.000 0.244 800 A C 0.000 177.586 177.584 0.003 0.000 1.274 800 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 800 A CB 0.000 18.989 19.000 -0.017 0.000 0.831 801 R N 1.831 122.336 120.500 0.008 0.000 2.549 801 R HA 0.796 5.136 4.340 0.000 0.000 0.267 801 R C -1.641 174.698 176.300 0.065 0.000 1.045 801 R CA -0.945 55.176 56.100 0.035 0.000 1.115 801 R CB -1.113 29.213 30.300 0.044 0.000 1.121 801 R HN 0.691 nan 8.270 nan 0.000 0.543 802 P HA -0.035 nan 4.420 nan 0.000 0.236 802 P C -0.724 176.677 177.300 0.169 0.000 1.172 802 P CA 0.161 63.315 63.100 0.090 0.000 0.759 802 P CB -0.207 31.525 31.700 0.054 0.000 0.843 803 Y N 0.218 120.518 120.300 -0.000 0.000 2.916 803 Y HA -0.190 4.360 4.550 -0.000 0.000 0.095 803 Y C -0.792 175.108 175.900 -0.000 0.000 2.013 803 Y CA -0.808 57.292 58.100 -0.000 0.000 1.039 803 Y CB -2.600 35.860 38.460 -0.000 0.000 1.689 803 Y HN 0.104 nan 8.280 nan 0.000 0.322 804 Q N 3.113 123.012 119.800 0.165 0.000 2.297 804 Q HA 0.614 4.954 4.340 0.000 0.000 0.267 804 Q C 0.946 176.900 176.000 -0.077 0.000 1.006 804 Q CA 1.017 56.829 55.803 0.015 0.000 0.896 804 Q CB 1.107 29.876 28.738 0.051 0.000 1.186 804 Q HN 1.069 nan 8.270 nan 0.000 0.392 805 G N -0.196 108.500 108.800 -0.173 0.000 2.334 805 G HA2 0.084 4.044 3.960 0.000 0.000 0.315 805 G HA3 0.084 4.044 3.960 0.000 0.000 0.315 805 G C -1.592 173.153 174.900 -0.259 0.000 1.284 805 G CA -0.826 44.162 45.100 -0.187 0.000 0.985 805 G HN 0.480 nan 8.290 nan 0.000 0.504 806 V N 1.012 120.815 119.914 -0.185 0.000 2.483 806 V HA 0.703 4.823 4.120 0.000 0.000 0.295 806 V C 0.486 176.489 176.094 -0.152 0.000 1.035 806 V CA -0.603 61.608 62.300 -0.147 0.000 0.896 806 V CB 1.532 33.311 31.823 -0.072 0.000 0.986 806 V HN 0.739 nan 8.190 nan 0.000 0.447 807 R N 2.536 122.953 120.500 -0.138 0.000 2.589 807 R HA 0.591 4.931 4.340 0.000 0.000 0.293 807 R C -1.101 175.188 176.300 -0.017 0.000 0.963 807 R CA -0.881 55.178 56.100 -0.067 0.000 0.905 807 R CB 2.114 32.371 30.300 -0.071 0.000 1.144 807 R HN 0.506 nan 8.270 nan 0.000 0.459 808 V N 3.417 123.341 119.914 0.017 0.000 2.377 808 V HA -0.006 4.114 4.120 0.000 0.000 0.254 808 V C 0.724 176.825 176.094 0.013 0.000 1.060 808 V CA 0.007 62.316 62.300 0.014 0.000 1.068 808 V CB -0.147 31.691 31.823 0.024 0.000 1.113 808 V HN 0.607 nan 8.190 nan 0.000 0.484 809 K N 5.715 126.116 120.400 0.002 0.000 2.315 809 K HA 0.040 4.361 4.320 0.000 0.000 0.281 809 K C 0.205 176.809 176.600 0.006 0.000 1.086 809 K CA 0.289 56.578 56.287 0.003 0.000 1.042 809 K CB -0.374 32.123 32.500 -0.004 0.000 0.949 809 K HN 0.819 nan 8.250 nan 0.000 0.450 810 E N 1.972 122.179 120.200 0.011 0.000 2.484 810 E HA -0.134 4.216 4.350 0.000 0.000 0.181 810 E C -2.267 174.339 176.600 0.011 0.000 1.458 810 E CA -0.123 56.283 56.400 0.011 0.000 0.667 810 E CB -0.955 28.750 29.700 0.007 0.000 1.125 810 E HN 0.624 nan 8.360 nan 0.000 0.384 811 P HA 0.041 nan 4.420 nan 0.000 0.274 811 P C 1.094 178.400 177.300 0.011 0.000 1.246 811 P CA -0.373 62.735 63.100 0.013 0.000 0.795 811 P CB 0.990 32.701 31.700 0.018 0.000 1.006 812 V N 1.032 120.951 119.914 0.009 0.000 2.594 812 V HA -0.213 3.907 4.120 0.000 0.000 0.253 812 V C 2.662 178.761 176.094 0.007 0.000 1.069 812 V CA 1.956 64.260 62.300 0.007 0.000 1.082 812 V CB -1.166 30.661 31.823 0.006 0.000 0.680 812 V HN 0.698 nan 8.190 nan 0.000 0.469 813 K N -0.016 120.389 120.400 0.008 0.000 2.148 813 K HA -0.219 4.101 4.320 0.000 0.000 0.204 813 K C 2.146 178.751 176.600 0.008 0.000 1.050 813 K CA 1.453 57.745 56.287 0.008 0.000 0.942 813 K CB 0.056 32.561 32.500 0.008 0.000 0.724 813 K HN 0.422 nan 8.250 nan 0.000 0.446 814 E N 0.419 120.625 120.200 0.010 0.000 2.072 814 E HA -0.127 4.223 4.350 0.000 0.000 0.190 814 E C 1.697 178.302 176.600 0.008 0.000 0.982 814 E CA 0.933 57.339 56.400 0.010 0.000 0.803 814 E CB -0.002 29.706 29.700 0.013 0.000 0.755 814 E HN 0.134 nan 8.360 nan 0.000 0.453 815 L N -0.019 121.209 121.223 0.007 0.000 2.056 815 L HA -0.055 4.285 4.340 0.000 0.000 0.207 815 L C 1.836 178.709 176.870 0.005 0.000 1.078 815 L CA 1.034 55.877 54.840 0.006 0.000 0.749 815 L CB -1.202 40.860 42.059 0.005 0.000 0.901 815 L HN 0.234 nan 8.230 nan 0.000 0.433 816 L N -0.479 120.747 121.223 0.005 0.000 2.675 816 L HA 0.002 4.342 4.340 0.000 0.000 0.239 816 L C 2.253 179.125 176.870 0.004 0.000 1.151 816 L CA 0.835 55.678 54.840 0.004 0.000 0.905 816 L CB -0.698 41.363 42.059 0.004 0.000 1.057 816 L HN 0.262 nan 8.230 nan 0.000 0.435 817 R N -1.012 119.490 120.500 0.005 0.000 2.197 817 R HA 0.125 4.465 4.340 0.000 0.000 0.188 817 R C 2.031 178.334 176.300 0.004 0.000 1.015 817 R CA -0.003 56.100 56.100 0.004 0.000 1.132 817 R CB 0.129 30.432 30.300 0.005 0.000 1.134 817 R HN 0.144 nan 8.270 nan 0.000 0.560 818 R N 0.773 121.276 120.500 0.005 0.000 2.120 818 R HA 0.007 4.347 4.340 0.000 0.000 0.234 818 R C 2.172 178.474 176.300 0.003 0.000 1.123 818 R CA 0.909 57.012 56.100 0.004 0.000 0.975 818 R CB -0.051 30.252 30.300 0.005 0.000 0.866 818 R HN 0.070 nan 8.270 nan 0.000 0.446 819 K N 0.888 121.290 120.400 0.003 0.000 2.057 819 K HA -0.113 4.207 4.320 0.000 0.000 0.207 819 K C 2.015 178.617 176.600 0.002 0.000 1.049 819 K CA 1.446 57.735 56.287 0.003 0.000 0.931 819 K CB 0.041 32.543 32.500 0.003 0.000 0.714 819 K HN 0.257 nan 8.250 nan 0.000 0.440 820 R N -0.921 119.581 120.500 0.002 0.000 2.175 820 R HA 0.130 4.470 4.340 0.000 0.000 0.202 820 R C 1.011 177.312 176.300 0.002 0.000 1.018 820 R CA 0.569 56.670 56.100 0.002 0.000 1.029 820 R CB 0.452 30.753 30.300 0.002 0.000 0.959 820 R HN 0.240 nan 8.270 nan 0.000 0.480 821 G N -0.822 107.979 108.800 0.002 0.000 2.362 821 G HA2 0.232 4.192 3.960 0.000 0.000 0.517 821 G HA3 0.232 4.192 3.960 0.000 0.000 0.517 821 G C -0.445 174.456 174.900 0.002 0.000 1.256 821 G CA -0.270 44.832 45.100 0.002 0.000 1.027 821 G HN 0.832 nan 8.290 nan 0.000 0.491 822 H N 0.000 119.071 119.070 0.002 0.000 2.539 822 H HA 0.000 4.556 4.556 0.000 0.000 0.296 822 H CA 0.000 56.049 56.048 0.002 0.000 1.023 822 H CB 0.000 29.763 29.762 0.001 0.000 1.292 822 H HN 0.000 nan 8.280 nan 0.000 0.496