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 2z2t_1_E DATA FIRST_RESID 2628 DATA SEQUENCE WXEWDRKIEE YTKKIEELIK KSQEQQEKNE KELK 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 2628 W HA 0.000 nan 4.660 nan 0.000 0.303 2628 W C 0.000 176.647 176.519 0.213 0.000 1.175 2628 W CA 0.000 57.402 57.345 0.095 0.000 1.226 2628 W CB 0.000 29.445 29.460 -0.025 0.000 1.126 2631 W N 3.118 124.402 121.300 -0.026 0.000 2.304 2631 W HA -0.248 4.412 4.660 -0.000 0.000 0.315 2631 W C 1.808 178.352 176.519 0.042 0.000 1.233 2631 W CA 2.729 60.046 57.345 -0.046 0.000 1.261 2631 W CB -0.131 29.212 29.460 -0.195 0.000 1.150 2631 W HN 0.181 nan 8.180 nan 0.000 0.494 2632 D N -0.439 120.153 120.400 0.321 0.000 2.123 2632 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 2632 D C 2.227 178.498 176.300 -0.049 0.000 0.992 2632 D CA 1.668 55.741 54.000 0.122 0.000 0.833 2632 D CB -0.245 40.743 40.800 0.312 0.000 0.954 2632 D HN 0.190 nan 8.370 nan 0.000 0.455 2633 R N 0.143 120.644 120.500 0.002 0.000 2.075 2633 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 2633 R C 2.391 178.638 176.300 -0.089 0.000 1.126 2633 R CA 0.987 57.067 56.100 -0.033 0.000 0.963 2633 R CB -0.201 30.095 30.300 -0.006 0.000 0.858 2633 R HN 0.228 nan 8.270 nan 0.000 0.435 2634 K N 0.449 120.792 120.400 -0.096 0.000 2.097 2634 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 2634 K C 2.134 178.683 176.600 -0.085 0.000 1.049 2634 K CA 0.917 57.157 56.287 -0.078 0.000 0.933 2634 K CB -0.063 32.436 32.500 -0.000 0.000 0.717 2634 K HN 0.067 nan 8.250 nan 0.000 0.442 2635 I N 1.740 122.142 120.570 -0.279 0.000 2.208 2635 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 2635 I C 2.397 178.422 176.117 -0.153 0.000 1.097 2635 I CA 1.586 62.696 61.300 -0.317 0.000 1.363 2635 I CB -0.831 36.784 38.000 -0.641 0.000 1.051 2635 I HN 0.333 nan 8.210 nan 0.000 0.413 2636 E N 0.795 120.910 120.200 -0.141 0.000 2.072 2636 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 2636 E C 2.032 178.574 176.600 -0.097 0.000 0.985 2636 E CA 1.130 57.474 56.400 -0.092 0.000 0.801 2636 E CB 0.132 29.789 29.700 -0.072 0.000 0.750 2636 E HN 0.517 nan 8.360 nan 0.000 0.452 2637 E N -0.453 119.659 120.200 -0.147 0.000 2.033 2637 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 2637 E C 2.013 178.460 176.600 -0.255 0.000 1.011 2637 E CA 1.541 57.793 56.400 -0.245 0.000 0.815 2637 E CB -0.225 29.230 29.700 -0.408 0.000 0.755 2637 E HN 0.339 nan 8.360 nan 0.000 0.451 2638 Y N 0.662 120.911 120.300 -0.084 0.000 2.373 2638 Y HA -0.120 4.429 4.550 -0.000 0.000 0.293 2638 Y C 2.641 178.502 175.900 -0.065 0.000 1.129 2638 Y CA 1.174 59.230 58.100 -0.073 0.000 1.226 2638 Y CB -0.467 37.942 38.460 -0.084 0.000 1.000 2638 Y HN 0.014 nan 8.280 nan 0.000 0.549 2639 T N -0.060 114.527 114.554 0.055 0.000 2.708 2639 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 2639 T C 1.896 176.597 174.700 0.002 0.000 1.037 2639 T CA 1.537 63.645 62.100 0.014 0.000 1.146 2639 T CB -0.137 68.721 68.868 -0.016 0.000 0.865 2639 T HN 0.274 nan 8.240 nan 0.000 0.435 2640 K N 0.816 121.203 120.400 -0.023 0.000 2.026 2640 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 2640 K C 2.434 179.021 176.600 -0.021 0.000 1.048 2640 K CA 1.316 57.585 56.287 -0.030 0.000 0.929 2640 K CB -0.170 32.298 32.500 -0.052 0.000 0.713 2640 K HN 0.229 nan 8.250 nan 0.000 0.439 2641 K N 1.343 121.729 120.400 -0.024 0.000 2.032 2641 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 2641 K C 2.076 178.691 176.600 0.026 0.000 1.048 2641 K CA 1.276 57.562 56.287 -0.002 0.000 0.927 2641 K CB -0.172 32.332 32.500 0.006 0.000 0.712 2641 K HN 0.092 nan 8.250 nan 0.000 0.441 2642 I N 1.016 121.613 120.570 0.045 0.000 2.286 2642 I HA -0.259 3.910 4.170 -0.000 0.000 0.248 2642 I C 1.710 177.836 176.117 0.016 0.000 1.115 2642 I CA 1.520 62.840 61.300 0.034 0.000 1.392 2642 I CB 0.007 38.028 38.000 0.036 0.000 1.065 2642 I HN 0.344 nan 8.210 nan 0.000 0.418 2643 E N 0.328 120.534 120.200 0.010 0.000 2.153 2643 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 2643 E C 1.960 178.561 176.600 0.002 0.000 0.988 2643 E CA 1.341 57.744 56.400 0.004 0.000 0.811 2643 E CB 0.019 29.719 29.700 -0.000 0.000 0.746 2643 E HN 0.600 nan 8.360 nan 0.000 0.466 2644 E N 0.511 120.711 120.200 0.001 0.000 2.046 2644 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 2644 E C 2.187 178.788 176.600 0.002 0.000 0.982 2644 E CA 0.656 57.055 56.400 -0.001 0.000 0.800 2644 E CB -0.021 29.676 29.700 -0.005 0.000 0.756 2644 E HN 0.200 nan 8.360 nan 0.000 0.449 2645 L N 0.821 122.048 121.223 0.006 0.000 2.083 2645 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 2645 L C 2.444 179.318 176.870 0.006 0.000 1.083 2645 L CA 0.935 55.779 54.840 0.008 0.000 0.752 2645 L CB -0.335 41.732 42.059 0.014 0.000 0.899 2645 L HN 0.170 nan 8.230 nan 0.000 0.433 2646 I N -0.258 120.316 120.570 0.006 0.000 2.226 2646 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 2646 I C 2.728 178.847 176.117 0.003 0.000 1.100 2646 I CA 1.331 62.634 61.300 0.004 0.000 1.374 2646 I CB -0.270 37.733 38.000 0.005 0.000 1.057 2646 I HN 0.248 nan 8.210 nan 0.000 0.413 2647 K N 1.367 121.768 120.400 0.002 0.000 2.057 2647 K HA -0.250 4.069 4.320 -0.000 0.000 0.207 2647 K C 2.235 178.836 176.600 0.001 0.000 1.049 2647 K CA 1.529 57.816 56.287 0.001 0.000 0.931 2647 K CB -0.039 32.461 32.500 -0.000 0.000 0.714 2647 K HN 0.112 nan 8.250 nan 0.000 0.440 2648 K N 0.233 120.634 120.400 0.001 0.000 2.032 2648 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 2648 K C 2.031 178.632 176.600 0.001 0.000 1.048 2648 K CA 1.949 58.236 56.287 0.001 0.000 0.927 2648 K CB -0.047 32.454 32.500 0.001 0.000 0.712 2648 K HN 0.069 nan 8.250 nan 0.000 0.441 2649 S N 0.982 116.683 115.700 0.002 0.000 2.368 2649 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 2649 S C 1.870 176.471 174.600 0.001 0.000 1.030 2649 S CA 1.272 59.473 58.200 0.002 0.000 0.999 2649 S CB -0.210 62.992 63.200 0.002 0.000 0.844 2649 S HN 0.384 nan 8.310 nan 0.000 0.459 2650 Q N 0.732 120.533 119.800 0.001 0.000 2.124 2650 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 2650 Q C 2.159 178.159 176.000 0.001 0.000 0.977 2650 Q CA 1.331 57.135 55.803 0.001 0.000 0.850 2650 Q CB -0.149 28.590 28.738 0.001 0.000 0.901 2650 Q HN 0.618 nan 8.270 nan 0.000 0.429 2651 E N 0.071 120.271 120.200 0.001 0.000 2.047 2651 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 2651 E C 2.204 178.805 176.600 0.000 0.000 0.987 2651 E CA 0.707 57.107 56.400 0.000 0.000 0.799 2651 E CB 0.060 29.760 29.700 -0.000 0.000 0.752 2651 E HN 0.259 nan 8.360 nan 0.000 0.449 2652 Q N 0.474 120.275 119.800 0.000 0.000 2.096 2652 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 2652 Q C 2.196 178.196 176.000 0.000 0.000 0.982 2652 Q CA 1.450 57.253 55.803 0.000 0.000 0.850 2652 Q CB -0.226 28.513 28.738 0.001 0.000 0.901 2652 Q HN 0.176 nan 8.270 nan 0.000 0.422 2653 Q N 1.021 120.822 119.800 0.001 0.000 2.096 2653 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 2653 Q C 1.654 177.654 176.000 0.001 0.000 0.982 2653 Q CA 1.845 57.648 55.803 0.001 0.000 0.850 2653 Q CB -0.056 28.683 28.738 0.001 0.000 0.901 2653 Q HN 0.410 nan 8.270 nan 0.000 0.422 2654 E N -0.140 120.060 120.200 0.001 0.000 2.058 2654 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 2654 E C 1.884 178.484 176.600 0.000 0.000 0.997 2654 E CA 1.296 57.697 56.400 0.000 0.000 0.801 2654 E CB -0.152 29.548 29.700 0.000 0.000 0.746 2654 E HN 0.271 nan 8.360 nan 0.000 0.450 2655 K N 0.713 121.113 120.400 0.000 0.000 2.009 2655 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 2655 K C 1.857 178.457 176.600 0.000 0.000 1.049 2655 K CA 1.627 57.914 56.287 0.000 0.000 0.929 2655 K CB -0.007 32.493 32.500 0.000 0.000 0.714 2655 K HN 0.004 nan 8.250 nan 0.000 0.440 2656 N N 1.277 119.977 118.700 0.000 0.000 2.104 2656 N HA -0.171 4.568 4.740 -0.000 0.000 0.190 2656 N C 1.461 176.972 175.510 0.000 0.000 1.024 2656 N CA 1.521 54.571 53.050 0.000 0.000 0.853 2656 N CB -0.220 38.268 38.487 0.000 0.000 1.008 2656 N HN 0.384 nan 8.380 nan 0.000 0.424 2657 E N 0.165 120.366 120.200 0.000 0.000 2.274 2657 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 2657 E C 1.605 178.205 176.600 0.000 0.000 0.996 2657 E CA 0.479 56.880 56.400 0.000 0.000 0.840 2657 E CB 0.177 29.878 29.700 0.000 0.000 0.772 2657 E HN 0.242 nan 8.360 nan 0.000 0.491 2658 K N 1.003 121.404 120.400 0.000 0.000 2.062 2658 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 2658 K C 1.898 178.498 176.600 0.000 0.000 1.051 2658 K CA 0.885 57.172 56.287 0.000 0.000 0.941 2658 K CB -0.015 32.485 32.500 0.000 0.000 0.719 2658 K HN 0.172 nan 8.250 nan 0.000 0.440 2659 E N 0.642 120.842 120.200 0.000 0.000 2.118 2659 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 2659 E C 1.888 178.489 176.600 0.000 0.000 0.992 2659 E CA 0.769 57.169 56.400 0.000 0.000 0.804 2659 E CB -0.031 29.669 29.700 0.000 0.000 0.741 2659 E HN 0.015 nan 8.360 nan 0.000 0.458 2660 L N 1.296 122.520 121.223 0.000 0.000 2.083 2660 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 2660 L C 1.181 178.052 176.870 0.000 0.000 1.083 2660 L CA 1.596 56.436 54.840 0.000 0.000 0.752 2660 L CB -0.461 41.598 42.059 0.000 0.000 0.899 2660 L HN -0.052 nan 8.230 nan 0.000 0.433 2661 K N 0.000 120.400 120.400 0.000 0.000 2.780 2661 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 2661 K CA 0.000 56.287 56.287 0.000 0.000 0.838 2661 K CB 0.000 32.500 32.500 0.000 0.000 1.064 2661 K HN 0.000 nan 8.250 nan 0.000 0.543