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 2eq2_1_A DATA FIRST_RESID 669 DATA SEQUENCE GSSGSSGTGG KPYQCNECGK AFSQTSKLAR HQRVHTGEKP SGPSSG 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 669 G HA2 0.000 nan 3.960 nan 0.000 0.244 669 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 669 G C 0.000 174.899 174.900 -0.002 0.000 0.946 669 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 670 S N 1.663 117.361 115.700 -0.002 0.000 2.541 670 S HA 0.200 4.668 4.470 -0.002 0.000 0.283 670 S C 0.447 175.045 174.600 -0.003 0.000 1.196 670 S CA -0.694 57.505 58.200 -0.002 0.000 1.062 670 S CB 1.399 64.598 63.200 -0.003 0.000 1.009 670 S HN -0.047 8.261 8.310 -0.002 0.000 0.502 671 S N 6.070 121.768 115.700 -0.003 0.000 2.543 671 S HA 0.207 4.675 4.470 -0.003 0.000 0.299 671 S C -0.631 173.966 174.600 -0.004 0.000 1.125 671 S CA -0.101 58.097 58.200 -0.003 0.000 1.098 671 S CB 0.348 63.546 63.200 -0.003 0.000 1.063 671 S HN 0.382 8.690 8.310 -0.003 0.000 0.493 672 G N 2.584 111.382 108.800 -0.004 0.000 2.798 672 G HA2 0.224 4.181 3.960 -0.005 0.000 0.286 672 G HA3 0.224 4.181 3.960 -0.005 0.000 0.286 672 G C -1.728 173.169 174.900 -0.006 0.000 1.389 672 G CA -0.229 44.868 45.100 -0.005 0.000 0.894 672 G HN -0.057 8.231 8.290 -0.004 0.000 0.488 673 S N -0.039 115.657 115.700 -0.007 0.000 2.659 673 S HA 0.327 4.792 4.470 -0.008 0.000 0.312 673 S C -0.266 174.328 174.600 -0.010 0.000 1.114 673 S CA -0.063 58.132 58.200 -0.009 0.000 1.063 673 S CB 1.506 64.700 63.200 -0.010 0.000 0.996 673 S HN 0.072 8.378 8.310 -0.008 0.000 0.478 674 S N 4.573 120.267 115.700 -0.010 0.000 2.891 674 S HA 0.161 4.623 4.470 -0.012 0.000 0.247 674 S C -0.103 174.488 174.600 -0.014 0.000 1.063 674 S CA 0.376 58.569 58.200 -0.012 0.000 0.857 674 S CB 0.598 63.792 63.200 -0.009 0.000 0.800 674 S HN 0.453 8.757 8.310 -0.009 0.000 0.540 675 G N 0.275 109.068 108.800 -0.012 0.000 4.917 675 G HA2 0.281 4.230 3.960 -0.018 0.000 0.244 675 G HA3 0.281 4.234 3.960 -0.012 0.000 0.244 675 G C -0.409 174.484 174.900 -0.011 0.000 1.072 675 G CA 0.267 45.359 45.100 -0.014 0.000 0.850 675 G HN -0.041 8.243 8.290 -0.010 0.000 0.559 676 T N 1.613 116.160 114.554 -0.012 0.000 3.268 676 T HA 0.159 4.506 4.350 -0.006 0.000 0.258 676 T C 0.231 174.925 174.700 -0.010 0.000 0.966 676 T CA -0.901 61.194 62.100 -0.008 0.000 0.952 676 T CB 0.222 69.086 68.868 -0.006 0.000 1.132 676 T HN -0.300 7.932 8.240 -0.013 0.000 0.536 677 G N -0.219 108.572 108.800 -0.015 0.000 3.055 677 G HA2 -0.110 3.838 3.960 -0.020 0.000 0.685 677 G HA3 -0.110 3.841 3.960 -0.013 0.000 0.685 677 G C -1.439 173.441 174.900 -0.033 0.000 1.212 677 G CA -0.618 44.470 45.100 -0.020 0.000 0.822 677 G HN -0.643 7.566 8.290 -0.017 0.071 0.610 678 G N 2.666 111.435 108.800 -0.053 0.000 4.142 678 G HA2 -0.086 3.837 3.960 -0.062 0.000 0.131 678 G HA3 -0.086 3.838 3.960 -0.061 0.000 0.131 678 G C -1.319 173.504 174.900 -0.128 0.000 2.153 678 G CA 0.823 45.880 45.100 -0.072 0.000 0.993 678 G HN 0.198 8.454 8.290 -0.056 0.000 0.294 679 K N 0.072 120.391 120.400 -0.135 0.000 2.682 679 K HA 0.503 4.628 4.320 -0.324 0.000 0.189 679 K C -1.699 174.788 176.600 -0.187 0.000 1.062 679 K CA -2.211 53.951 56.287 -0.208 0.000 0.997 679 K CB -0.356 32.059 32.500 -0.142 0.000 1.405 679 K HN -0.061 8.131 8.250 -0.095 0.000 0.588 680 P HA -0.154 4.246 4.420 -0.034 0.000 0.216 680 P C -0.648 176.648 177.300 -0.006 0.000 1.153 680 P CA 1.715 64.772 63.100 -0.072 0.000 0.844 680 P CB 0.102 31.805 31.700 0.006 0.000 0.787 681 Y N -6.064 114.252 120.300 0.027 0.000 2.535 681 Y HA 0.167 4.734 4.550 0.030 0.000 0.264 681 Y C -0.838 175.094 175.900 0.054 0.000 1.087 681 Y CA -2.827 55.294 58.100 0.035 0.000 1.285 681 Y CB -0.306 38.174 38.460 0.034 0.000 1.200 681 Y HN -0.597 7.282 8.280 -0.668 0.000 0.514 682 Q N 1.241 120.844 119.800 -0.329 0.000 2.269 682 Q HA -0.303 4.116 4.340 0.132 0.000 0.300 682 Q C 0.119 176.137 176.000 0.029 0.000 1.070 682 Q CA 0.428 56.176 55.803 -0.092 0.000 0.957 682 Q CB 0.161 28.756 28.738 -0.238 0.000 1.131 682 Q HN -0.833 6.887 8.270 -0.917 0.000 0.377 683 C N 8.186 127.567 119.300 0.135 0.000 2.523 683 C HA -0.109 4.426 4.460 0.124 0.000 0.406 683 C C -0.434 174.586 174.990 0.050 0.000 1.449 683 C CA 0.939 60.042 59.018 0.141 0.000 1.588 683 C CB 0.918 28.843 27.740 0.308 0.000 2.514 683 C HN 0.060 8.414 8.230 0.206 0.000 0.606 684 N N 6.367 125.064 118.700 -0.005 0.000 2.414 684 N HA -0.030 4.698 4.740 -0.020 0.000 0.177 684 N C 0.680 176.152 175.510 -0.063 0.000 1.062 684 N CA 1.757 54.788 53.050 -0.032 0.000 0.890 684 N CB 0.361 38.826 38.487 -0.037 0.000 1.070 684 N HN 0.335 8.707 8.380 -0.013 0.000 0.454 685 E N 0.041 120.148 120.200 -0.155 0.000 2.049 685 E HA -0.209 4.040 4.350 -0.169 0.000 0.198 685 E C 0.896 177.430 176.600 -0.110 0.000 1.007 685 E CA 2.182 58.428 56.400 -0.255 0.000 0.809 685 E CB -0.060 29.181 29.700 -0.766 0.000 0.749 685 E HN 0.261 8.518 8.360 -0.171 0.000 0.450 686 C N -5.167 114.126 119.300 -0.012 0.000 2.820 686 C HA 0.279 4.797 4.460 0.096 0.000 0.323 686 C C 0.834 175.880 174.990 0.093 0.000 1.279 686 C CA -0.752 58.344 59.018 0.129 0.000 1.790 686 C CB 1.602 29.534 27.740 0.320 0.000 2.328 686 C HN -0.396 7.814 8.230 -0.033 0.000 0.579 687 G N 1.989 110.838 108.800 0.082 0.000 2.467 687 G HA2 -0.350 3.793 3.960 0.020 0.000 0.242 687 G HA3 -0.350 3.623 3.960 0.022 0.000 0.242 687 G C -1.658 173.259 174.900 0.029 0.000 1.127 687 G CA -0.034 45.090 45.100 0.039 0.000 0.924 687 G HN -0.033 8.314 8.290 0.095 0.000 0.499 688 K N -0.466 119.966 120.400 0.052 0.000 2.345 688 K HA 0.271 4.527 4.320 -0.107 0.000 0.255 688 K C -2.229 174.338 176.600 -0.055 0.000 0.934 688 K CA -1.566 54.682 56.287 -0.065 0.000 0.801 688 K CB 2.936 35.358 32.500 -0.130 0.000 1.137 688 K HN -0.342 7.981 8.250 0.121 0.000 0.424 689 A N 3.896 126.616 122.820 -0.167 0.000 2.330 689 A HA 0.292 4.724 4.320 0.187 0.000 0.329 689 A C -1.403 176.043 177.584 -0.231 0.000 1.135 689 A CA -0.827 51.197 52.037 -0.022 0.000 0.817 689 A CB 1.837 20.831 19.000 -0.010 0.000 1.269 689 A HN 0.153 8.159 8.150 -0.241 0.000 0.469 690 F N -1.578 118.410 119.950 0.063 0.000 2.576 690 F HA 0.261 4.788 4.527 0.001 0.000 0.313 690 F C 0.746 176.576 175.800 0.050 0.000 1.078 690 F CA -1.110 56.907 58.000 0.029 0.000 0.921 690 F CB 4.039 43.040 39.000 0.002 0.000 1.232 690 F HN -0.066 8.518 8.300 0.473 0.000 0.459 691 S N 1.610 117.415 115.700 0.176 0.000 2.365 691 S HA -0.299 4.222 4.470 0.085 0.000 0.225 691 S C 0.239 174.875 174.600 0.060 0.000 1.039 691 S CA 1.810 60.068 58.200 0.097 0.000 1.033 691 S CB 0.292 63.531 63.200 0.064 0.000 0.887 691 S HN 0.201 8.608 8.310 0.161 0.000 0.447 692 Q N -0.008 119.829 119.800 0.063 0.000 2.377 692 Q HA 0.154 4.440 4.340 -0.091 0.000 0.271 692 Q C 0.503 176.462 176.000 -0.068 0.000 1.077 692 Q CA -0.507 55.276 55.803 -0.033 0.000 0.820 692 Q CB 2.205 30.929 28.738 -0.022 0.000 1.347 692 Q HN -0.548 7.800 8.270 0.130 0.000 0.444 693 T N 3.298 117.744 114.554 -0.180 0.000 2.881 693 T HA -0.390 3.862 4.350 -0.164 0.000 0.270 693 T C 1.527 176.156 174.700 -0.118 0.000 1.068 693 T CA 3.272 65.263 62.100 -0.180 0.000 1.131 693 T CB -0.350 68.383 68.868 -0.225 0.000 0.871 693 T HN 0.444 8.552 8.240 -0.220 0.000 0.479 694 S N 1.225 116.868 115.700 -0.095 0.000 2.365 694 S HA -0.347 4.080 4.470 -0.072 0.000 0.221 694 S C 1.973 176.507 174.600 -0.110 0.000 1.037 694 S CA 3.379 61.531 58.200 -0.079 0.000 1.060 694 S CB -0.413 62.756 63.200 -0.053 0.000 0.974 694 S HN 0.021 8.243 8.310 -0.090 0.034 0.427 695 K N 0.262 120.591 120.400 -0.119 0.000 2.147 695 K HA -0.227 4.009 4.320 -0.141 0.000 0.205 695 K C 2.605 178.902 176.600 -0.505 0.000 1.049 695 K CA 2.251 58.416 56.287 -0.202 0.000 0.936 695 K CB -0.561 31.900 32.500 -0.065 0.000 0.722 695 K HN -0.304 7.904 8.250 -0.070 0.000 0.446 696 L N -0.211 120.703 121.223 -0.516 0.000 2.083 696 L HA -0.301 3.273 4.340 -1.277 0.000 0.209 696 L C 1.071 177.799 176.870 -0.237 0.000 1.083 696 L CA 2.732 57.227 54.840 -0.577 0.000 0.752 696 L CB -0.551 41.412 42.059 -0.161 0.000 0.899 696 L HN -0.710 7.235 8.230 -0.290 0.111 0.433 697 A N -1.186 121.547 122.820 -0.145 0.000 1.908 697 A HA -0.336 3.966 4.320 -0.030 0.000 0.218 697 A C 1.493 179.036 177.584 -0.069 0.000 1.181 697 A CA 3.372 55.367 52.037 -0.070 0.000 0.627 697 A CB -0.899 18.066 19.000 -0.057 0.000 0.818 697 A HN 0.100 8.067 8.150 -0.152 0.092 0.445 698 R N -3.998 116.439 120.500 -0.105 0.000 2.115 698 R HA -0.157 4.145 4.340 -0.062 0.000 0.226 698 R C 2.487 178.738 176.300 -0.081 0.000 1.100 698 R CA 1.985 58.035 56.100 -0.083 0.000 0.980 698 R CB -0.489 29.764 30.300 -0.079 0.000 0.875 698 R HN -0.412 7.763 8.270 -0.143 0.009 0.445 699 H N 2.040 120.969 119.070 -0.235 0.000 2.422 699 H HA -0.217 4.272 4.556 -0.113 0.000 0.298 699 H C 2.275 177.572 175.328 -0.052 0.000 1.098 699 H CA 3.415 59.360 56.048 -0.172 0.000 1.315 699 H CB -0.037 29.522 29.762 -0.339 0.000 1.382 699 H HN -0.446 7.629 8.280 -0.179 0.098 0.523 700 Q N -2.340 117.450 119.800 -0.016 0.000 2.297 700 Q HA -0.312 4.162 4.340 0.223 0.000 0.208 700 Q C 2.515 178.480 176.000 -0.059 0.000 0.981 700 Q CA 2.787 58.620 55.803 0.050 0.000 0.876 700 Q CB -0.752 28.033 28.738 0.078 0.000 0.921 700 Q HN -0.376 7.889 8.270 0.023 0.019 0.446 701 R N -0.613 119.817 120.500 -0.116 0.000 2.096 701 R HA -0.308 3.992 4.340 -0.066 0.000 0.240 701 R C 2.311 178.504 176.300 -0.179 0.000 1.139 701 R CA 2.672 58.704 56.100 -0.113 0.000 0.952 701 R CB -0.700 29.541 30.300 -0.097 0.000 0.854 701 R HN -0.136 7.896 8.270 -0.108 0.173 0.436 702 V N -4.989 114.720 119.914 -0.342 0.000 2.453 702 V HA -0.276 3.680 4.120 -0.273 0.000 0.252 702 V C 0.695 176.527 176.094 -0.436 0.000 1.068 702 V CA 2.852 64.887 62.300 -0.442 0.000 1.070 702 V CB -0.788 30.632 31.823 -0.671 0.000 0.664 702 V HN -0.582 7.372 8.190 -0.389 0.003 0.461 703 H N -0.937 118.065 119.070 -0.112 0.000 2.640 703 H HA 0.191 4.718 4.556 -0.049 0.000 0.312 703 H C -0.276 175.027 175.328 -0.041 0.000 1.110 703 H CA -1.331 54.680 56.048 -0.062 0.000 1.098 703 H CB -0.665 29.069 29.762 -0.047 0.000 1.485 703 H HN -0.381 7.516 8.280 -0.378 0.155 0.526 704 T N 0.612 115.172 114.554 0.010 0.000 2.930 704 T HA -0.112 4.247 4.350 0.016 0.000 0.306 704 T C 0.929 175.640 174.700 0.018 0.000 1.045 704 T CA 0.506 62.611 62.100 0.007 0.000 1.134 704 T CB 0.325 69.181 68.868 -0.019 0.000 0.961 704 T HN -0.426 7.689 8.240 -0.049 0.095 0.545 705 G N 2.302 111.112 108.800 0.017 0.000 2.355 705 G HA2 0.238 4.204 3.960 0.010 0.000 0.296 705 G HA3 0.238 4.210 3.960 0.020 0.000 0.296 705 G C -1.995 172.912 174.900 0.012 0.000 1.507 705 G CA -0.843 44.266 45.100 0.015 0.000 0.823 705 G HN 0.419 8.718 8.290 0.015 0.000 0.569 706 E N -1.147 119.058 120.200 0.008 0.000 2.342 706 E HA 0.580 4.933 4.350 0.006 0.000 0.257 706 E C -1.344 175.260 176.600 0.007 0.000 1.150 706 E CA -0.671 55.733 56.400 0.006 0.000 0.926 706 E CB 2.103 31.806 29.700 0.004 0.000 1.074 706 E HN 0.143 8.508 8.360 0.008 0.000 0.449 707 K N -0.029 120.374 120.400 0.006 0.000 2.911 707 K HA 0.123 4.446 4.320 0.005 0.000 0.239 707 K C -2.700 173.903 176.600 0.004 0.000 1.371 707 K CA -1.014 55.276 56.287 0.005 0.000 0.872 707 K CB -0.005 32.498 32.500 0.006 0.000 1.322 707 K HN 0.247 8.500 8.250 0.005 0.000 0.527 708 P HA 0.137 4.558 4.420 0.003 0.000 0.271 708 P C -1.308 175.993 177.300 0.002 0.000 1.216 708 P CA 0.178 63.280 63.100 0.003 0.000 0.771 708 P CB 0.569 32.271 31.700 0.002 0.000 0.864 709 S N 0.936 116.637 115.700 0.002 0.000 2.570 709 S HA 0.040 4.511 4.470 0.002 0.000 0.286 709 S C -0.270 174.332 174.600 0.002 0.000 1.143 709 S CA -0.738 57.463 58.200 0.002 0.000 0.921 709 S CB 1.560 64.761 63.200 0.002 0.000 1.108 709 S HN -0.076 8.236 8.310 0.002 0.000 0.456 710 G N 2.143 110.944 108.800 0.002 0.000 2.557 710 G HA2 0.349 4.310 3.960 0.002 0.000 0.292 710 G HA3 0.349 4.310 3.960 0.001 0.000 0.292 710 G C -1.572 173.329 174.900 0.002 0.000 1.237 710 G CA -1.234 43.867 45.100 0.002 0.000 0.978 710 G HN 0.133 8.424 8.290 0.001 0.000 0.498 711 P HA 0.133 4.554 4.420 0.002 0.000 0.271 711 P C -1.268 176.033 177.300 0.002 0.000 1.226 711 P CA 0.169 63.270 63.100 0.002 0.000 0.765 711 P CB 0.270 31.971 31.700 0.002 0.000 0.835 712 S N 4.821 120.522 115.700 0.002 0.000 2.619 712 S HA 0.143 4.614 4.470 0.001 0.000 0.280 712 S C -0.717 173.884 174.600 0.001 0.000 1.150 712 S CA -0.228 57.973 58.200 0.001 0.000 0.978 712 S CB 1.822 65.022 63.200 0.001 0.000 1.041 712 S HN 0.105 8.416 8.310 0.002 0.000 0.485 713 S N 3.391 119.091 115.700 0.001 0.000 2.561 713 S HA 0.313 4.784 4.470 0.002 0.000 0.303 713 S C -0.183 174.417 174.600 0.001 0.000 1.110 713 S CA 0.039 58.240 58.200 0.001 0.000 1.034 713 S CB 0.812 64.013 63.200 0.002 0.000 1.010 713 S HN 0.226 8.537 8.310 0.001 0.000 0.482 714 G N 0.000 108.801 108.800 0.001 0.000 5.446 714 G HA2 0.000 nan 3.960 nan 0.000 0.244 714 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 714 G CA 0.000 45.100 45.100 0.001 0.000 0.502 714 G HN 0.000 8.291 8.290 0.001 0.000 0.925