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 2qtv_1_D DATA FIRST_RESID 907 DATA SEQUENCE VSGQTPHLNR KANDGWNDLP LKVKEKPSRA KAVSVA 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 907 V HA 0.000 nan 4.120 nan 0.000 0.244 907 V C 0.000 176.089 176.094 -0.009 0.000 1.182 907 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 907 V CB 0.000 31.824 31.823 0.002 0.000 1.184 908 S N 0.623 116.316 115.700 -0.010 0.000 2.559 908 S HA 0.231 4.701 4.470 0.000 0.000 0.282 908 S C 1.351 175.934 174.600 -0.029 0.000 1.336 908 S CA 0.757 58.946 58.200 -0.018 0.000 1.037 908 S CB 0.902 64.093 63.200 -0.016 0.000 0.853 908 S HN 1.544 nan 8.310 nan 0.000 0.523 909 G N 1.795 110.572 108.800 -0.039 0.000 2.777 909 G HA2 0.001 3.961 3.960 0.000 0.000 0.211 909 G HA3 0.001 3.961 3.960 0.000 0.000 0.211 909 G C 1.156 176.013 174.900 -0.072 0.000 1.149 909 G CA 0.008 45.074 45.100 -0.057 0.000 0.785 909 G HN 0.810 nan 8.290 nan 0.000 0.536 910 Q N 0.066 119.832 119.800 -0.057 0.000 2.291 910 Q HA -0.038 4.302 4.340 0.000 0.000 0.206 910 Q C 0.286 176.246 176.000 -0.066 0.000 0.976 910 Q CA 0.838 56.608 55.803 -0.056 0.000 0.875 910 Q CB 0.097 28.814 28.738 -0.035 0.000 0.927 910 Q HN 0.258 nan 8.270 nan 0.000 0.450 911 T N 2.075 116.590 114.554 -0.065 0.000 3.250 911 T HA 0.152 4.502 4.350 0.000 0.000 0.391 911 T C -1.951 172.666 174.700 -0.138 0.000 1.502 911 T CA -1.146 60.911 62.100 -0.072 0.000 1.320 911 T CB 1.362 70.240 68.868 0.016 0.000 1.102 911 T HN 0.105 nan 8.240 nan 0.000 0.610 912 P HA -0.080 nan 4.420 nan 0.000 0.226 912 P C 0.121 177.288 177.300 -0.222 0.000 1.153 912 P CA 0.282 63.232 63.100 -0.250 0.000 0.777 912 P CB 0.033 31.570 31.700 -0.271 0.000 0.794 913 H N 1.629 120.696 119.070 -0.004 0.000 3.157 913 H HA 0.012 4.568 4.556 -0.000 0.000 0.299 913 H C 1.676 177.004 175.328 -0.000 0.000 0.961 913 H CA 0.510 56.557 56.048 -0.002 0.000 1.428 913 H CB -0.158 29.603 29.762 -0.003 0.000 1.459 913 H HN 0.085 nan 8.280 nan 0.000 0.566 914 L N 0.549 121.837 121.223 0.108 0.000 4.813 914 L HA -0.304 4.036 4.340 0.000 0.000 0.434 914 L C 0.642 177.533 176.870 0.035 0.000 1.106 914 L CA 0.564 55.441 54.840 0.061 0.000 0.991 914 L CB -0.934 41.160 42.059 0.058 0.000 2.005 914 L HN 0.570 nan 8.230 nan 0.000 0.817 915 N N 0.759 119.471 118.700 0.020 0.000 2.406 915 N HA 0.144 4.884 4.740 0.000 0.000 0.251 915 N C 1.037 176.550 175.510 0.005 0.000 1.069 915 N CA 0.124 53.178 53.050 0.006 0.000 0.947 915 N CB 1.171 39.651 38.487 -0.012 0.000 1.111 915 N HN 0.214 nan 8.380 nan 0.000 0.497 916 R N 3.999 124.505 120.500 0.011 0.000 2.080 916 R HA -0.120 4.220 4.340 0.000 0.000 0.236 916 R C 1.264 177.572 176.300 0.013 0.000 1.137 916 R CA 1.615 57.723 56.100 0.013 0.000 0.943 916 R CB 0.112 30.420 30.300 0.014 0.000 0.846 916 R HN 0.515 nan 8.270 nan 0.000 0.431 917 K N -0.113 120.294 120.400 0.012 0.000 2.044 917 K HA -0.150 4.170 4.320 0.000 0.000 0.210 917 K C 2.108 178.715 176.600 0.013 0.000 1.049 917 K CA 1.668 57.964 56.287 0.016 0.000 0.927 917 K CB -0.220 32.287 32.500 0.013 0.000 0.713 917 K HN 0.293 nan 8.250 nan 0.000 0.443 918 A N 1.493 124.310 122.820 -0.005 0.000 2.015 918 A HA -0.111 4.209 4.320 0.000 0.000 0.219 918 A C 1.662 179.235 177.584 -0.018 0.000 1.163 918 A CA 1.315 53.338 52.037 -0.024 0.000 0.646 918 A CB -0.197 18.774 19.000 -0.049 0.000 0.806 918 A HN 0.234 nan 8.150 nan 0.000 0.448 919 N N 0.474 119.171 118.700 -0.006 0.000 2.373 919 N HA -0.003 4.737 4.740 0.000 0.000 0.181 919 N C -0.599 174.925 175.510 0.025 0.000 1.082 919 N CA 0.157 53.209 53.050 0.004 0.000 0.885 919 N CB 0.038 38.528 38.487 0.004 0.000 0.977 919 N HN 0.395 nan 8.380 nan 0.000 0.462 920 D N 0.973 121.394 120.400 0.034 0.000 2.424 920 D HA 0.061 4.701 4.640 0.000 0.000 0.244 920 D C 0.844 177.188 176.300 0.073 0.000 1.134 920 D CA 0.325 54.352 54.000 0.046 0.000 0.881 920 D CB 1.039 41.866 40.800 0.046 0.000 1.191 920 D HN 0.064 nan 8.370 nan 0.000 0.445 921 G N 1.613 110.456 108.800 0.072 0.000 2.353 921 G HA2 -0.057 3.903 3.960 0.000 0.000 0.239 921 G HA3 -0.057 3.903 3.960 0.000 0.000 0.239 921 G C -0.290 174.712 174.900 0.169 0.000 1.295 921 G CA -0.450 44.713 45.100 0.105 0.000 0.884 921 G HN 0.477 nan 8.290 nan 0.000 0.537 922 W N 3.224 124.520 121.300 -0.007 0.000 2.469 922 W HA 0.153 4.814 4.660 0.000 0.000 0.321 922 W C 0.579 177.094 176.519 -0.005 0.000 1.415 922 W CA -0.712 56.629 57.345 -0.007 0.000 1.308 922 W CB -0.414 29.041 29.460 -0.008 0.000 1.368 922 W HN 0.697 nan 8.180 nan 0.000 0.546 923 N N 3.474 122.036 118.700 -0.230 0.000 2.721 923 N HA -0.299 4.441 4.740 0.000 0.000 0.249 923 N C -0.356 175.049 175.510 -0.175 0.000 1.072 923 N CA 1.587 54.439 53.050 -0.330 0.000 0.710 923 N CB -1.245 36.842 38.487 -0.667 0.000 0.993 923 N HN 0.534 nan 8.380 nan 0.000 0.547 924 D N 0.350 120.712 120.400 -0.064 0.000 2.360 924 D HA 0.195 4.835 4.640 0.000 0.000 0.242 924 D C 0.206 176.482 176.300 -0.042 0.000 1.184 924 D CA -0.342 53.639 54.000 -0.031 0.000 0.930 924 D CB 0.598 41.404 40.800 0.009 0.000 1.161 924 D HN 0.128 nan 8.370 nan 0.000 0.447 925 L N 4.054 125.258 121.223 -0.031 0.000 2.315 925 L HA 0.301 4.641 4.340 0.000 0.000 0.283 925 L C -1.392 175.467 176.870 -0.018 0.000 1.089 925 L CA -0.822 54.000 54.840 -0.029 0.000 0.833 925 L CB 0.742 42.786 42.059 -0.025 0.000 1.170 925 L HN 0.359 nan 8.230 nan 0.000 0.442 926 P HA 0.010 nan 4.420 nan 0.000 0.222 926 P C 0.375 177.668 177.300 -0.011 0.000 1.157 926 P CA 0.366 63.458 63.100 -0.012 0.000 0.816 926 P CB 0.346 32.037 31.700 -0.014 0.000 0.813 927 L N 0.778 121.993 121.223 -0.014 0.000 2.483 927 L HA 0.116 4.456 4.340 0.000 0.000 0.275 927 L C 1.008 177.873 176.870 -0.009 0.000 1.220 927 L CA -0.085 54.748 54.840 -0.011 0.000 0.833 927 L CB -0.114 41.937 42.059 -0.014 0.000 1.102 927 L HN -0.038 nan 8.230 nan 0.000 0.490 928 K N 1.664 122.060 120.400 -0.007 0.000 2.130 928 K HA 0.514 4.834 4.320 0.000 0.000 0.268 928 K C -0.956 175.640 176.600 -0.005 0.000 0.983 928 K CA -0.697 55.587 56.287 -0.005 0.000 0.893 928 K CB 1.657 34.155 32.500 -0.004 0.000 1.066 928 K HN 0.446 nan 8.250 nan 0.000 0.450 929 V N 2.064 121.975 119.914 -0.004 0.000 2.350 929 V HA 0.383 4.503 4.120 0.000 0.000 0.285 929 V C -0.249 175.843 176.094 -0.003 0.000 1.014 929 V CA -1.081 61.216 62.300 -0.004 0.000 0.831 929 V CB 1.063 32.884 31.823 -0.005 0.000 1.000 929 V HN 0.750 nan 8.190 nan 0.000 0.433 930 K N 3.901 124.299 120.400 -0.003 0.000 2.382 930 K HA 0.304 4.624 4.320 0.000 0.000 0.275 930 K C -0.598 176.001 176.600 -0.002 0.000 1.009 930 K CA 0.339 56.625 56.287 -0.002 0.000 0.970 930 K CB 0.799 33.297 32.500 -0.002 0.000 0.934 930 K HN 0.906 nan 8.250 nan 0.000 0.479 931 E N 3.152 123.352 120.200 -0.001 0.000 2.321 931 E HA 0.178 4.528 4.350 0.000 0.000 0.278 931 E C -1.142 175.457 176.600 -0.000 0.000 0.902 931 E CA -0.711 55.688 56.400 -0.001 0.000 0.758 931 E CB 1.658 31.358 29.700 -0.000 0.000 1.213 931 E HN 0.448 nan 8.360 nan 0.000 0.426 932 K N 3.336 123.736 120.400 -0.000 0.000 2.402 932 K HA 0.099 4.419 4.320 0.000 0.000 0.285 932 K C -1.381 175.219 176.600 0.000 0.000 1.054 932 K CA -0.987 55.300 56.287 -0.000 0.000 1.001 932 K CB 0.581 33.081 32.500 -0.000 0.000 0.946 932 K HN 0.201 nan 8.250 nan 0.000 0.473 933 P HA -0.081 nan 4.420 nan 0.000 0.239 933 P C 0.035 177.336 177.300 0.001 0.000 1.184 933 P CA 0.340 63.441 63.100 0.001 0.000 0.760 933 P CB 0.361 32.061 31.700 0.001 0.000 0.884 934 S N 0.732 116.432 115.700 0.001 0.000 2.528 934 S HA 0.167 4.637 4.470 0.000 0.000 0.277 934 S C 0.408 175.008 174.600 0.001 0.000 1.297 934 S CA -0.737 57.463 58.200 0.001 0.000 1.052 934 S CB 0.287 63.487 63.200 0.000 0.000 0.917 934 S HN 0.129 nan 8.310 nan 0.000 0.492 935 R N 3.457 123.958 120.500 0.001 0.000 2.543 935 R HA 0.445 4.785 4.340 0.000 0.000 0.277 935 R C 0.336 176.636 176.300 0.001 0.000 1.074 935 R CA -0.184 55.916 56.100 0.001 0.000 1.076 935 R CB 0.234 30.534 30.300 0.001 0.000 0.993 935 R HN 0.727 nan 8.270 nan 0.000 0.459 936 A N 4.077 126.897 122.820 0.001 0.000 2.448 936 A HA 0.113 4.433 4.320 0.000 0.000 0.239 936 A C -0.249 177.335 177.584 0.001 0.000 1.080 936 A CA -0.074 51.964 52.037 0.001 0.000 0.779 936 A CB 0.252 19.252 19.000 0.001 0.000 1.026 936 A HN 0.808 nan 8.150 nan 0.000 0.499 937 K N 0.685 121.085 120.400 0.000 0.000 2.382 937 K HA 0.321 4.641 4.320 0.000 0.000 0.275 937 K C 0.534 177.134 176.600 0.001 0.000 1.009 937 K CA 0.284 56.571 56.287 0.000 0.000 0.970 937 K CB 0.589 33.089 32.500 0.000 0.000 0.934 937 K HN 0.811 nan 8.250 nan 0.000 0.479 938 A N 2.463 125.284 122.820 0.001 0.000 2.540 938 A HA 0.076 4.396 4.320 0.000 0.000 0.239 938 A C 0.096 177.680 177.584 0.001 0.000 1.061 938 A CA -0.385 51.652 52.037 0.001 0.000 0.758 938 A CB 0.164 19.164 19.000 0.001 0.000 0.991 938 A HN 0.473 nan 8.150 nan 0.000 0.502 939 V N 3.010 122.925 119.914 0.001 0.000 2.572 939 V HA 0.105 4.225 4.120 0.000 0.000 0.291 939 V C 1.262 177.356 176.094 0.001 0.000 1.039 939 V CA 0.390 62.690 62.300 0.001 0.000 1.055 939 V CB 1.321 33.145 31.823 0.001 0.000 0.969 939 V HN 0.950 nan 8.190 nan 0.000 0.482 940 S N 5.415 121.115 115.700 0.000 0.000 2.686 940 S HA 0.250 4.720 4.470 0.000 0.000 0.324 940 S C -0.297 174.303 174.600 0.000 0.000 1.172 940 S CA -0.538 57.663 58.200 0.000 0.000 1.127 940 S CB -0.497 62.703 63.200 0.000 0.000 1.338 940 S HN 0.479 nan 8.310 nan 0.000 0.547 941 V N 4.215 124.130 119.914 0.001 0.000 2.716 941 V HA 0.735 4.855 4.120 0.000 0.000 0.304 941 V C 0.890 176.985 176.094 0.000 0.000 1.053 941 V CA -0.634 61.666 62.300 0.001 0.000 0.984 941 V CB 1.377 33.201 31.823 0.001 0.000 1.021 941 V HN 0.899 nan 8.190 nan 0.000 0.467 942 A N 0.000 122.820 122.820 0.000 0.000 2.254 942 A HA 0.000 4.320 4.320 0.000 0.000 0.244 942 A CA 0.000 52.037 52.037 0.000 0.000 0.836 942 A CB 0.000 19.000 19.000 0.000 0.000 0.831 942 A HN 0.000 nan 8.150 nan 0.000 0.486