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 3mnw_1_P DATA FIRST_RESID 653 DATA SEQUENCE QEKNEQELLE LDKWASLWN 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 653 Q HA 0.000 nan 4.340 nan 0.000 0.214 653 Q C 0.000 176.001 176.000 0.002 0.000 1.003 653 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 653 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 654 E N 1.818 122.020 120.200 0.003 0.000 2.274 654 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 654 E C 1.545 178.149 176.600 0.005 0.000 0.996 654 E CA 1.037 57.439 56.400 0.004 0.000 0.840 654 E CB 0.292 29.994 29.700 0.004 0.000 0.772 654 E HN 0.223 nan 8.360 nan 0.000 0.491 655 K N 0.345 120.748 120.400 0.005 0.000 2.103 655 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 655 K C 1.735 178.340 176.600 0.007 0.000 1.052 655 K CA 1.209 57.500 56.287 0.007 0.000 0.945 655 K CB 0.112 32.615 32.500 0.005 0.000 0.722 655 K HN -0.027 nan 8.250 nan 0.000 0.443 656 N N 1.335 120.038 118.700 0.005 0.000 2.084 656 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 656 N C 1.408 176.922 175.510 0.007 0.000 1.030 656 N CA 1.513 54.566 53.050 0.005 0.000 0.849 656 N CB -0.199 38.289 38.487 0.002 0.000 1.012 656 N HN 0.362 nan 8.380 nan 0.000 0.423 657 E N 0.407 120.611 120.200 0.006 0.000 2.110 657 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 657 E C 1.819 178.425 176.600 0.011 0.000 0.988 657 E CA 0.766 57.170 56.400 0.007 0.000 0.804 657 E CB 0.027 29.730 29.700 0.005 0.000 0.745 657 E HN 0.324 nan 8.360 nan 0.000 0.458 658 Q N 0.506 120.314 119.800 0.013 0.000 2.083 658 Q HA -0.165 4.175 4.340 -0.000 0.000 0.198 658 Q C 1.981 177.998 176.000 0.028 0.000 0.969 658 Q CA 1.108 56.922 55.803 0.019 0.000 0.838 658 Q CB -0.173 28.576 28.738 0.018 0.000 0.900 658 Q HN 0.385 nan 8.270 nan 0.000 0.436 659 E N 0.328 120.543 120.200 0.025 0.000 2.077 659 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 659 E C 2.033 178.654 176.600 0.035 0.000 0.989 659 E CA 0.751 57.170 56.400 0.031 0.000 0.800 659 E CB -0.063 29.648 29.700 0.018 0.000 0.746 659 E HN 0.156 nan 8.360 nan 0.000 0.452 660 L N 0.809 122.046 121.223 0.023 0.000 2.012 660 L HA -0.181 4.158 4.340 -0.000 0.000 0.210 660 L C 2.355 179.241 176.870 0.028 0.000 1.073 660 L CA 1.548 56.400 54.840 0.020 0.000 0.748 660 L CB -0.674 41.392 42.059 0.011 0.000 0.891 660 L HN 0.326 nan 8.230 nan 0.000 0.431 661 L N -0.354 120.884 121.223 0.024 0.000 2.042 661 L HA -0.199 4.140 4.340 -0.000 0.000 0.210 661 L C 2.415 179.304 176.870 0.032 0.000 1.076 661 L CA 1.830 56.681 54.840 0.018 0.000 0.749 661 L CB -0.938 41.127 42.059 0.010 0.000 0.893 661 L HN 0.391 nan 8.230 nan 0.000 0.432 662 E N -0.558 119.686 120.200 0.073 0.000 2.106 662 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 662 E C 2.245 178.993 176.600 0.246 0.000 0.984 662 E CA 1.017 57.513 56.400 0.159 0.000 0.806 662 E CB -0.393 29.439 29.700 0.220 0.000 0.750 662 E HN 0.377 nan 8.360 nan 0.000 0.458 663 L N 1.842 123.158 121.223 0.154 0.000 2.083 663 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 663 L C 1.870 178.798 176.870 0.096 0.000 1.083 663 L CA 1.587 56.504 54.840 0.128 0.000 0.752 663 L CB -0.674 41.415 42.059 0.049 0.000 0.899 663 L HN -0.021 nan 8.230 nan 0.000 0.433 664 D N -0.613 119.818 120.400 0.052 0.000 2.117 664 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 664 D C 2.155 178.459 176.300 0.005 0.000 0.982 664 D CA 0.907 54.921 54.000 0.024 0.000 0.828 664 D CB -0.033 40.770 40.800 0.006 0.000 0.967 664 D HN 0.289 nan 8.370 nan 0.000 0.464 665 K N -0.037 120.341 120.400 -0.036 0.000 2.020 665 K HA -0.187 4.132 4.320 -0.000 0.000 0.212 665 K C 2.137 178.615 176.600 -0.204 0.000 1.050 665 K CA 1.386 57.564 56.287 -0.181 0.000 0.929 665 K CB -0.307 31.994 32.500 -0.332 0.000 0.714 665 K HN 0.180 nan 8.250 nan 0.000 0.443 666 W N 0.384 121.692 121.300 0.013 0.000 2.436 666 W HA 0.054 4.713 4.660 -0.001 0.000 0.284 666 W C 2.413 178.959 176.519 0.044 0.000 1.225 666 W CA 0.717 58.078 57.345 0.027 0.000 1.271 666 W CB -0.219 29.246 29.460 0.009 0.000 1.114 666 W HN 0.239 nan 8.180 nan 0.000 0.559 667 A N 0.401 123.336 122.820 0.192 0.000 1.978 667 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 667 A C 2.064 179.744 177.584 0.161 0.000 1.170 667 A CA 2.347 54.451 52.037 0.113 0.000 0.636 667 A CB -1.195 17.823 19.000 0.031 0.000 0.810 667 A HN 0.270 nan 8.150 nan 0.000 0.448 668 S N -0.690 115.070 115.700 0.100 0.000 2.489 668 S HA 0.100 4.570 4.470 -0.000 0.000 0.228 668 S C 1.534 176.191 174.600 0.095 0.000 0.995 668 S CA 0.983 59.228 58.200 0.074 0.000 0.934 668 S CB -0.408 62.797 63.200 0.009 0.000 0.771 668 S HN 0.451 nan 8.310 nan 0.000 0.522 669 L N 0.124 121.425 121.223 0.130 0.000 2.529 669 L HA 0.295 4.635 4.340 -0.000 0.000 0.223 669 L C 1.296 178.317 176.870 0.252 0.000 1.113 669 L CA -0.412 54.517 54.840 0.147 0.000 0.861 669 L CB -0.199 41.931 42.059 0.117 0.000 1.012 669 L HN 0.517 nan 8.230 nan 0.000 0.461 670 W N 3.109 124.463 121.300 0.091 0.000 2.223 670 W HA -0.029 4.631 4.660 0.000 0.000 0.334 670 W C 0.220 176.770 176.519 0.051 0.000 1.334 670 W CA -0.264 57.128 57.345 0.080 0.000 1.246 670 W CB 0.326 29.831 29.460 0.076 0.000 1.184 670 W HN 0.141 nan 8.180 nan 0.000 0.563 671 N N 0.000 118.487 118.700 -0.354 0.000 1.763 671 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 671 N CA 0.000 52.773 53.050 -0.461 0.000 0.885 671 N CB 0.000 38.181 38.487 -0.511 0.000 1.341 671 N HN 0.000 nan 8.380 nan 0.000 0.667