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 3ch5_1_B DATA FIRST_RESID 713 DATA SEQUENCE GFGDKFKPAI GTWDCDTCLV QNKPEAVKCV ACETPKP 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 713 G HA2 0.000 nan 3.960 nan 0.000 0.244 713 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 713 G C 0.000 174.874 174.900 -0.044 0.000 0.946 713 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 714 F N 1.679 121.640 119.950 0.018 0.000 2.373 714 F HA 0.807 5.330 4.527 -0.007 0.000 0.302 714 F C 0.773 176.585 175.800 0.020 0.000 1.247 714 F CA -0.779 57.246 58.000 0.041 0.000 1.169 714 F CB 0.735 39.743 39.000 0.014 0.000 1.309 714 F HN 0.465 nan 8.300 nan 0.000 0.537 715 G N 0.508 109.507 108.800 0.332 0.000 2.338 715 G HA2 0.195 4.151 3.960 -0.007 0.000 0.298 715 G HA3 0.195 4.151 3.960 -0.007 0.000 0.298 715 G C -0.132 174.960 174.900 0.320 0.000 1.140 715 G CA -0.375 45.030 45.100 0.508 0.000 0.860 715 G HN 0.791 nan 8.290 nan 0.000 0.470 716 D N 1.423 122.008 120.400 0.308 0.000 2.075 716 D HA -0.107 4.528 4.640 -0.007 0.000 0.196 716 D C 1.356 177.723 176.300 0.111 0.000 0.985 716 D CA 0.979 55.078 54.000 0.165 0.000 0.834 716 D CB 0.040 40.916 40.800 0.127 0.000 0.987 716 D HN 0.605 nan 8.370 nan 0.000 0.452 717 K N -2.600 117.846 120.400 0.077 0.000 3.299 717 K HA -0.198 4.118 4.320 -0.007 0.000 0.284 717 K C -0.236 176.359 176.600 -0.009 0.000 1.235 717 K CA 0.210 56.503 56.287 0.010 0.000 0.833 717 K CB -1.521 30.971 32.500 -0.013 0.000 1.330 717 K HN 0.252 nan 8.250 nan 0.000 0.510 718 F N 0.070 120.047 119.950 0.045 0.000 3.087 718 F HA 0.135 4.657 4.527 -0.007 0.000 0.371 718 F C 0.222 176.041 175.800 0.032 0.000 1.144 718 F CA -0.309 57.710 58.000 0.032 0.000 1.030 718 F CB 0.484 39.512 39.000 0.045 0.000 1.366 718 F HN -0.010 nan 8.300 nan 0.000 0.522 719 K N 1.945 122.447 120.400 0.170 0.000 2.355 719 K HA 0.444 4.760 4.320 -0.007 0.000 0.270 719 K C -2.539 174.101 176.600 0.066 0.000 1.003 719 K CA -1.309 55.046 56.287 0.113 0.000 0.957 719 K CB -0.213 32.338 32.500 0.085 0.000 0.939 719 K HN -0.118 nan 8.250 nan 0.000 0.482 720 P HA 0.133 nan 4.420 nan 0.000 0.276 720 P C -0.837 176.476 177.300 0.021 0.000 1.261 720 P CA -0.732 62.385 63.100 0.029 0.000 0.800 720 P CB 0.598 32.311 31.700 0.022 0.000 1.066 721 A N 1.471 124.296 122.820 0.008 0.000 2.547 721 A HA 0.094 4.410 4.320 -0.007 0.000 0.233 721 A C 0.673 178.274 177.584 0.027 0.000 1.067 721 A CA -0.120 51.924 52.037 0.011 0.000 0.763 721 A CB -0.672 18.331 19.000 0.005 0.000 1.007 721 A HN 0.455 nan 8.150 nan 0.000 0.506 722 I N 1.186 121.774 120.570 0.030 0.000 2.815 722 I HA 0.112 4.278 4.170 -0.007 0.000 0.291 722 I C 1.701 177.852 176.117 0.057 0.000 1.209 722 I CA 2.231 63.555 61.300 0.040 0.000 1.431 722 I CB -0.518 37.501 38.000 0.033 0.000 1.351 722 I HN 1.224 nan 8.210 nan 0.000 0.585 723 G N 4.500 113.345 108.800 0.075 0.000 2.189 723 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.267 723 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.267 723 G C 0.557 175.562 174.900 0.174 0.000 0.975 723 G CA 0.475 45.643 45.100 0.113 0.000 0.644 723 G HN 0.624 nan 8.290 nan 0.000 0.537 724 T N 2.262 116.884 114.554 0.112 0.000 2.908 724 T HA 0.377 4.723 4.350 -0.007 0.000 0.301 724 T C 0.431 175.217 174.700 0.143 0.000 1.019 724 T CA 0.935 63.074 62.100 0.066 0.000 1.152 724 T CB 0.242 69.108 68.868 -0.003 0.000 0.966 724 T HN 0.680 nan 8.240 nan 0.000 0.540 725 W N 1.970 123.278 121.300 0.013 0.000 2.819 725 W HA 0.521 5.182 4.660 0.001 0.000 0.337 725 W C -1.187 175.340 176.519 0.013 0.000 1.077 725 W CA -1.244 56.109 57.345 0.013 0.000 1.226 725 W CB 0.962 30.428 29.460 0.010 0.000 1.419 725 W HN 0.341 nan 8.180 nan 0.000 0.502 726 D N 2.434 122.936 120.400 0.170 0.000 2.249 726 D HA 0.121 4.757 4.640 -0.007 0.000 0.246 726 D C 0.190 176.595 176.300 0.174 0.000 1.114 726 D CA -0.085 53.938 54.000 0.038 0.000 0.854 726 D CB 2.003 42.834 40.800 0.051 0.000 1.132 726 D HN 0.450 nan 8.370 nan 0.000 0.461 727 C N 2.949 122.264 119.300 0.025 0.000 2.590 727 C HA -0.024 4.432 4.460 -0.007 0.000 0.411 727 C C 1.375 176.449 174.990 0.141 0.000 1.420 727 C CA -0.334 58.786 59.018 0.170 0.000 1.643 727 C CB -0.542 27.221 27.740 0.039 0.000 2.528 727 C HN 0.487 nan 8.230 nan 0.000 0.606 728 D N 3.177 123.678 120.400 0.168 0.000 2.371 728 D HA -0.033 4.603 4.640 -0.007 0.000 0.221 728 D C 1.830 178.173 176.300 0.072 0.000 0.986 728 D CA 1.035 55.096 54.000 0.101 0.000 0.899 728 D CB 0.149 41.002 40.800 0.088 0.000 0.902 728 D HN 0.746 nan 8.370 nan 0.000 0.530 729 T N -0.552 114.047 114.554 0.075 0.000 3.010 729 T HA -0.035 4.311 4.350 -0.007 0.000 0.252 729 T C 1.968 176.689 174.700 0.035 0.000 1.047 729 T CA 0.820 62.951 62.100 0.051 0.000 1.140 729 T CB 0.259 69.159 68.868 0.053 0.000 0.885 729 T HN 0.406 nan 8.240 nan 0.000 0.464 730 C N 0.237 119.554 119.300 0.029 0.000 3.642 730 C HA 0.574 5.029 4.460 -0.007 0.000 0.305 730 C C 0.066 175.054 174.990 -0.003 0.000 1.492 730 C CA -0.774 58.251 59.018 0.010 0.000 1.809 730 C CB -1.148 26.596 27.740 0.005 0.000 2.639 730 C HN 0.241 nan 8.230 nan 0.000 0.672 731 L N 2.306 123.526 121.223 -0.006 0.000 2.719 731 L HA 0.442 4.778 4.340 -0.007 0.000 0.236 731 L C 0.202 177.048 176.870 -0.040 0.000 1.221 731 L CA 0.013 54.850 54.840 -0.004 0.000 1.048 731 L CB 0.595 42.660 42.059 0.009 0.000 1.364 731 L HN 0.055 nan 8.230 nan 0.000 0.447 732 V N 1.007 120.881 119.914 -0.068 0.000 2.872 732 V HA -0.018 4.098 4.120 -0.007 0.000 0.307 732 V C 0.641 176.619 176.094 -0.193 0.000 1.072 732 V CA -0.083 62.151 62.300 -0.110 0.000 1.148 732 V CB 0.955 32.712 31.823 -0.111 0.000 0.954 732 V HN 0.615 nan 8.190 nan 0.000 0.490 733 Q N 3.407 123.092 119.800 -0.192 0.000 2.296 733 Q HA 0.369 4.705 4.340 -0.007 0.000 0.257 733 Q C -0.784 174.988 176.000 -0.380 0.000 0.942 733 Q CA -0.162 55.489 55.803 -0.254 0.000 0.939 733 Q CB 0.853 29.509 28.738 -0.137 0.000 1.198 733 Q HN 0.687 nan 8.270 nan 0.000 0.429 734 N N 1.322 119.608 118.700 -0.689 0.000 2.370 734 N HA 0.236 4.972 4.740 -0.007 0.000 0.303 734 N C -1.061 174.112 175.510 -0.563 0.000 1.103 734 N CA -0.776 51.794 53.050 -0.799 0.000 0.848 734 N CB 1.438 39.010 38.487 -1.525 0.000 1.235 734 N HN 0.218 nan 8.380 nan 0.000 0.496 735 K N 1.665 121.922 120.400 -0.238 0.000 2.380 735 K HA 0.058 4.373 4.320 -0.007 0.000 0.267 735 K C -1.501 175.173 176.600 0.125 0.000 0.990 735 K CA -1.126 55.133 56.287 -0.045 0.000 0.946 735 K CB 0.482 32.981 32.500 -0.001 0.000 0.937 735 K HN 0.419 nan 8.250 nan 0.000 0.491 736 P HA -0.171 nan 4.420 nan 0.000 0.218 736 P C 0.124 177.576 177.300 0.253 0.000 1.148 736 P CA 1.476 64.741 63.100 0.276 0.000 0.822 736 P CB 0.179 31.973 31.700 0.156 0.000 0.784 737 E N 0.121 120.425 120.200 0.174 0.000 2.427 737 E HA 0.128 4.474 4.350 -0.007 0.000 0.196 737 E C 1.037 177.743 176.600 0.177 0.000 1.028 737 E CA 0.152 56.632 56.400 0.134 0.000 0.864 737 E CB -0.687 29.062 29.700 0.082 0.000 0.813 737 E HN 0.192 nan 8.360 nan 0.000 0.514 738 A N 0.882 123.876 122.820 0.290 0.000 2.492 738 A HA 0.134 4.450 4.320 -0.007 0.000 0.254 738 A C 1.106 178.920 177.584 0.383 0.000 1.091 738 A CA -0.202 52.035 52.037 0.333 0.000 0.768 738 A CB 0.544 19.732 19.000 0.313 0.000 1.028 738 A HN 0.124 nan 8.150 nan 0.000 0.498 739 V N 2.876 122.922 119.914 0.219 0.000 2.949 739 V HA 0.048 4.164 4.120 -0.007 0.000 0.245 739 V C 1.093 177.275 176.094 0.147 0.000 1.086 739 V CA 1.484 63.846 62.300 0.104 0.000 1.097 739 V CB -0.298 31.553 31.823 0.045 0.000 0.762 739 V HN 0.798 nan 8.190 nan 0.000 0.470 740 K N -0.838 119.696 120.400 0.224 0.000 2.221 740 K HA 0.412 4.728 4.320 -0.007 0.000 0.243 740 K C -0.646 176.147 176.600 0.322 0.000 0.968 740 K CA -0.584 55.842 56.287 0.232 0.000 0.846 740 K CB 2.127 34.703 32.500 0.126 0.000 1.141 740 K HN 0.233 nan 8.250 nan 0.000 0.434 741 C N 2.091 121.567 119.300 0.292 0.000 2.648 741 C HA 0.021 4.477 4.460 -0.007 0.000 0.419 741 C C 2.143 177.153 174.990 0.033 0.000 1.352 741 C CA -0.354 58.729 59.018 0.108 0.000 1.816 741 C CB -0.294 27.495 27.740 0.081 0.000 2.598 741 C HN 0.754 nan 8.230 nan 0.000 0.598 742 V N 6.014 125.906 119.914 -0.038 0.000 2.490 742 V HA -0.058 4.057 4.120 -0.007 0.000 0.250 742 V C 2.152 178.234 176.094 -0.021 0.000 1.061 742 V CA 2.820 65.104 62.300 -0.027 0.000 1.064 742 V CB -0.517 31.272 31.823 -0.056 0.000 0.670 742 V HN 1.061 nan 8.190 nan 0.000 0.461 743 A N -0.701 122.100 122.820 -0.031 0.000 1.871 743 A HA -0.124 4.191 4.320 -0.007 0.000 0.211 743 A C 2.208 179.791 177.584 -0.001 0.000 1.207 743 A CA 1.354 53.379 52.037 -0.019 0.000 0.620 743 A CB -0.831 18.152 19.000 -0.030 0.000 0.860 743 A HN 0.857 nan 8.150 nan 0.000 0.450 744 C N -2.567 116.738 119.300 0.008 0.000 3.038 744 C HA 0.442 4.898 4.460 -0.007 0.000 0.279 744 C C 0.663 175.674 174.990 0.034 0.000 1.276 744 C CA 0.514 59.544 59.018 0.020 0.000 1.697 744 C CB -0.194 27.560 27.740 0.023 0.000 2.032 744 C HN 0.577 nan 8.230 nan 0.000 0.636 745 E N 0.290 120.517 120.200 0.045 0.000 3.673 745 E HA -0.171 4.175 4.350 -0.007 0.000 0.309 745 E C -0.046 176.598 176.600 0.073 0.000 0.819 745 E CA 1.463 57.897 56.400 0.057 0.000 1.111 745 E CB -2.419 27.304 29.700 0.039 0.000 1.561 745 E HN 0.766 nan 8.360 nan 0.000 0.450 746 T N 3.419 118.026 114.554 0.088 0.000 2.853 746 T HA 0.231 4.577 4.350 -0.007 0.000 0.298 746 T C -1.997 172.784 174.700 0.135 0.000 0.978 746 T CA -0.640 61.518 62.100 0.097 0.000 1.152 746 T CB 1.051 69.979 68.868 0.100 0.000 0.914 746 T HN 0.006 nan 8.240 nan 0.000 0.539 747 P HA 0.116 nan 4.420 nan 0.000 0.271 747 P C -0.137 177.158 177.300 -0.008 0.000 1.216 747 P CA -0.520 62.609 63.100 0.048 0.000 0.776 747 P CB 0.592 32.296 31.700 0.006 0.000 0.881 748 K N 4.713 125.019 120.400 -0.156 0.000 2.472 748 K HA 0.077 4.393 4.320 -0.007 0.000 0.280 748 K C -1.434 174.961 176.600 -0.341 0.000 1.028 748 K CA -0.949 54.993 56.287 -0.575 0.000 1.045 748 K CB -0.332 31.530 32.500 -1.064 0.000 0.902 748 K HN 0.389 nan 8.250 nan 0.000 0.478 749 P HA 0.000 nan 4.420 nan 0.000 0.216 749 P CA 0.000 63.001 63.100 -0.165 0.000 0.800 749 P CB 0.000 31.644 31.700 -0.094 0.000 0.726