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 3e7r_1_L DATA FIRST_RESID 1 DATA SEQUENCE GFGcNGPWDE DDMQcHNHcK SIKGYKGGYc AKGGFVcKcY 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.797 174.900 -0.172 0.000 0.946 1 G CA 0.000 44.965 45.100 -0.225 0.000 0.502 2 F N -0.295 119.575 119.950 -0.135 0.000 3.091 2 F HA -0.112 4.418 4.527 0.004 0.000 0.288 2 F C 1.941 177.688 175.800 -0.088 0.000 0.907 2 F CA 1.863 59.743 58.000 -0.199 0.000 1.028 2 F CB -1.243 37.478 39.000 -0.465 0.000 1.022 2 F HN 2.228 nan 8.300 nan 0.000 0.665 3 G N -2.152 106.652 108.800 0.007 0.000 2.232 3 G HA2 -0.298 3.667 3.960 0.008 0.000 0.226 3 G HA3 -0.298 3.667 3.960 0.008 0.000 0.226 3 G C 0.093 174.992 174.900 -0.002 0.000 0.996 3 G CA -0.255 44.858 45.100 0.022 0.000 0.626 3 G HN 0.631 nan 8.290 nan 0.000 0.509 4 c N 2.426 121.023 118.600 -0.006 0.000 2.192 4 c HA 0.587 5.162 4.570 0.008 0.000 0.337 4 c C 0.703 174.722 174.090 -0.118 0.000 1.103 4 c CA -0.693 55.601 56.329 -0.059 0.000 1.581 4 c CB -0.371 42.130 42.510 -0.016 0.000 2.070 4 c HN 0.406 nan 8.230 nan 0.000 0.485 5 N N 2.130 120.692 118.700 -0.229 0.000 2.480 5 N HA 0.352 5.096 4.740 0.008 0.000 0.281 5 N C 0.559 175.618 175.510 -0.750 0.000 1.381 5 N CA 0.523 53.420 53.050 -0.254 0.000 0.903 5 N CB 1.039 39.505 38.487 -0.034 0.000 1.274 5 N HN 1.018 nan 8.380 nan 0.000 0.505 6 G N 1.447 109.406 108.800 -1.402 0.000 2.603 6 G HA2 -0.161 3.804 3.960 0.008 0.000 0.686 6 G HA3 -0.161 3.804 3.960 0.008 0.000 0.686 6 G C -2.319 172.168 174.900 -0.688 0.000 1.286 6 G CA -0.808 43.382 45.100 -1.517 0.000 0.871 6 G HN -0.046 nan 8.290 nan 0.000 0.568 7 P HA 0.027 nan 4.420 nan 0.000 0.226 7 P C 0.835 177.733 177.300 -0.670 0.000 1.153 7 P CA 1.440 64.107 63.100 -0.722 0.000 0.777 7 P CB 0.087 31.145 31.700 -1.071 0.000 0.794 8 W N -0.459 120.775 121.300 -0.109 0.000 3.005 8 W HA 0.285 4.960 4.660 0.025 0.000 0.374 8 W C -0.084 176.391 176.519 -0.072 0.000 1.076 8 W CA -0.058 57.247 57.345 -0.067 0.000 1.794 8 W CB 0.199 29.635 29.460 -0.039 0.000 1.113 8 W HN 0.011 nan 8.180 nan 0.000 0.584 9 D N 0.866 121.270 120.400 0.007 0.000 2.823 9 D HA 0.096 4.741 4.640 0.008 0.000 0.255 9 D C -1.024 175.229 176.300 -0.078 0.000 1.257 9 D CA 0.262 54.256 54.000 -0.010 0.000 0.803 9 D CB 0.141 40.946 40.800 0.008 0.000 1.384 9 D HN -0.058 nan 8.370 nan 0.000 0.541 10 E N 1.229 121.395 120.200 -0.056 0.000 2.183 10 E HA 0.141 4.496 4.350 0.008 0.000 0.250 10 E C -0.876 175.721 176.600 -0.006 0.000 0.901 10 E CA -0.603 55.765 56.400 -0.054 0.000 0.741 10 E CB 1.210 30.873 29.700 -0.063 0.000 1.182 10 E HN 0.078 nan 8.360 nan 0.000 0.425 11 D N 3.140 123.545 120.400 0.008 0.000 2.508 11 D HA 0.006 4.650 4.640 0.008 0.000 0.224 11 D C 0.302 176.637 176.300 0.059 0.000 1.171 11 D CA -0.018 54.002 54.000 0.034 0.000 1.006 11 D CB 0.285 41.106 40.800 0.035 0.000 1.073 11 D HN 0.289 nan 8.370 nan 0.000 0.513 12 D N 2.780 123.218 120.400 0.062 0.000 2.144 12 D HA -0.197 4.448 4.640 0.008 0.000 0.199 12 D C 2.064 178.441 176.300 0.128 0.000 0.984 12 D CA 1.392 55.452 54.000 0.099 0.000 0.834 12 D CB 0.080 40.931 40.800 0.084 0.000 0.955 12 D HN 0.538 nan 8.370 nan 0.000 0.465 13 M N 0.281 119.943 119.600 0.103 0.000 2.254 13 M HA -0.058 4.427 4.480 0.008 0.000 0.265 13 M C 2.188 178.579 176.300 0.152 0.000 1.066 13 M CA 1.694 57.075 55.300 0.134 0.000 1.123 13 M CB -1.279 31.375 32.600 0.090 0.000 1.388 13 M HN 0.025 nan 8.290 nan 0.000 0.425 14 Q N -0.486 119.386 119.800 0.120 0.000 2.050 14 Q HA -0.224 4.121 4.340 0.008 0.000 0.202 14 Q C 2.438 178.538 176.000 0.165 0.000 0.980 14 Q CA 2.390 58.268 55.803 0.126 0.000 0.840 14 Q CB -0.539 28.260 28.738 0.103 0.000 0.898 14 Q HN 0.871 nan 8.270 nan 0.000 0.424 15 c N 0.242 118.941 118.600 0.165 0.000 2.432 15 c HA -0.173 4.401 4.570 0.008 0.000 0.277 15 c C 2.676 176.868 174.090 0.170 0.000 1.249 15 c CA 1.549 57.986 56.329 0.179 0.000 1.725 15 c CB -1.184 41.411 42.510 0.142 0.000 2.028 15 c HN 0.787 nan 8.230 nan 0.000 0.477 16 H N 1.236 120.350 119.070 0.073 0.000 2.319 16 H HA -0.077 4.483 4.556 0.007 0.000 0.299 16 H C 2.076 177.406 175.328 0.003 0.000 1.092 16 H CA 2.526 58.596 56.048 0.037 0.000 1.302 16 H CB -0.436 29.367 29.762 0.069 0.000 1.373 16 H HN 0.465 nan 8.280 nan 0.000 0.497 17 N N -0.538 118.167 118.700 0.008 0.000 2.166 17 N HA -0.179 4.566 4.740 0.008 0.000 0.186 17 N C 1.933 177.397 175.510 -0.076 0.000 1.019 17 N CA 1.441 54.453 53.050 -0.063 0.000 0.856 17 N CB -0.636 37.878 38.487 0.045 0.000 0.993 17 N HN 0.614 nan 8.380 nan 0.000 0.426 18 H N 0.189 119.205 119.070 -0.090 0.000 2.321 18 H HA -0.004 4.556 4.556 0.007 0.000 0.300 18 H C 2.013 177.206 175.328 -0.224 0.000 1.087 18 H CA 2.022 57.982 56.048 -0.147 0.000 1.319 18 H CB -0.523 29.142 29.762 -0.161 0.000 1.379 18 H HN 0.128 nan 8.280 nan 0.000 0.501 19 c N 0.977 119.317 118.600 -0.433 0.000 2.429 19 c HA -0.076 4.499 4.570 0.008 0.000 0.277 19 c C 2.569 176.440 174.090 -0.364 0.000 1.262 19 c CA 1.298 57.328 56.329 -0.498 0.000 1.733 19 c CB -0.678 41.590 42.510 -0.404 0.000 2.010 19 c HN 0.617 nan 8.230 nan 0.000 0.483 20 K N 1.403 121.592 120.400 -0.352 0.000 2.209 20 K HA -0.122 4.202 4.320 0.008 0.000 0.204 20 K C 2.100 178.580 176.600 -0.200 0.000 1.048 20 K CA 1.656 57.781 56.287 -0.271 0.000 0.940 20 K CB -0.230 32.085 32.500 -0.309 0.000 0.729 20 K HN 0.663 nan 8.250 nan 0.000 0.451 21 S N 0.643 116.209 115.700 -0.223 0.000 2.515 21 S HA -0.025 4.450 4.470 0.008 0.000 0.231 21 S C 0.919 175.414 174.600 -0.174 0.000 0.987 21 S CA 0.320 58.417 58.200 -0.172 0.000 0.936 21 S CB -0.087 63.026 63.200 -0.145 0.000 0.766 21 S HN 0.037 nan 8.310 nan 0.000 0.528 22 I N 2.903 123.347 120.570 -0.210 0.000 2.206 22 I HA 0.332 4.507 4.170 0.008 0.000 0.292 22 I C 0.325 176.381 176.117 -0.102 0.000 1.156 22 I CA -0.629 60.591 61.300 -0.134 0.000 1.356 22 I CB -0.665 37.283 38.000 -0.086 0.000 1.494 22 I HN 0.156 nan 8.210 nan 0.000 0.601 23 K N 3.889 124.219 120.400 -0.116 0.000 2.491 23 K HA 0.223 4.548 4.320 0.008 0.000 0.279 23 K C 1.179 177.689 176.600 -0.150 0.000 1.026 23 K CA 1.383 57.602 56.287 -0.114 0.000 1.070 23 K CB 0.051 32.496 32.500 -0.092 0.000 0.887 23 K HN 0.793 nan 8.250 nan 0.000 0.481 24 G N 2.880 111.597 108.800 -0.138 0.000 2.284 24 G HA2 -0.258 3.707 3.960 0.008 0.000 0.216 24 G HA3 -0.258 3.707 3.960 0.008 0.000 0.216 24 G C -0.571 174.223 174.900 -0.178 0.000 1.009 24 G CA -0.079 44.920 45.100 -0.169 0.000 0.625 24 G HN 0.510 nan 8.290 nan 0.000 0.501 25 Y N 2.041 122.241 120.300 -0.166 0.000 2.425 25 Y HA 0.455 5.011 4.550 0.010 0.000 0.331 25 Y C 1.891 177.629 175.900 -0.270 0.000 1.157 25 Y CA 0.598 58.564 58.100 -0.223 0.000 1.372 25 Y CB 1.006 39.304 38.460 -0.270 0.000 1.253 25 Y HN 0.162 nan 8.280 nan 0.000 0.536 26 K N 1.792 122.109 120.400 -0.138 0.000 2.116 26 K HA 0.198 4.522 4.320 0.008 0.000 0.203 26 K C 0.846 177.239 176.600 -0.344 0.000 1.052 26 K CA 0.907 57.074 56.287 -0.200 0.000 0.952 26 K CB 0.176 32.632 32.500 -0.075 0.000 0.729 26 K HN 0.892 nan 8.250 nan 0.000 0.446 27 G N -0.968 107.406 108.800 -0.711 0.000 2.428 27 G HA2 0.492 4.457 3.960 0.008 0.000 0.304 27 G HA3 0.492 4.457 3.960 0.008 0.000 0.304 27 G C -1.454 173.179 174.900 -0.445 0.000 1.303 27 G CA -0.361 44.485 45.100 -0.424 0.000 0.825 27 G HN 0.244 nan 8.290 nan 0.000 0.484 28 G N -1.781 107.145 108.800 0.209 0.000 2.576 28 G HA2 0.883 4.848 3.960 0.008 0.000 0.290 28 G HA3 0.883 4.848 3.960 0.008 0.000 0.290 28 G C -1.574 173.542 174.900 0.359 0.000 1.442 28 G CA 0.179 45.361 45.100 0.137 0.000 0.792 28 G HN 1.934 nan 8.290 nan 0.000 0.491 29 Y N -2.630 117.772 120.300 0.170 0.000 2.677 29 Y HA 0.628 5.178 4.550 -0.001 0.000 0.334 29 Y C -0.246 175.693 175.900 0.065 0.000 1.196 29 Y CA -1.852 56.313 58.100 0.107 0.000 1.059 29 Y CB 0.317 38.826 38.460 0.082 0.000 1.315 29 Y HN 0.652 nan 8.280 nan 0.000 0.455 30 c N 2.517 121.223 118.600 0.176 0.000 2.637 30 c HA 0.882 5.457 4.570 0.008 0.000 0.418 30 c C 0.680 174.846 174.090 0.127 0.000 1.319 30 c CA 0.759 57.130 56.329 0.070 0.000 1.949 30 c CB -0.477 42.046 42.510 0.023 0.000 2.639 30 c HN 0.978 nan 8.230 nan 0.000 0.594 31 A N 1.932 124.774 122.820 0.037 0.000 2.568 31 A HA 0.793 5.117 4.320 0.008 0.000 0.291 31 A C -0.116 177.485 177.584 0.027 0.000 1.159 31 A CA -0.671 51.405 52.037 0.065 0.000 0.679 31 A CB 0.417 19.430 19.000 0.022 0.000 1.285 31 A HN 0.810 nan 8.150 nan 0.000 0.428 32 K N -0.879 119.543 120.400 0.036 0.000 3.069 32 K HA -0.203 4.122 4.320 0.008 0.000 0.267 32 K C 0.897 177.520 176.600 0.039 0.000 1.082 32 K CA 1.327 57.633 56.287 0.032 0.000 0.782 32 K CB -1.829 30.689 32.500 0.031 0.000 1.230 32 K HN 2.467 nan 8.250 nan 0.000 0.488 33 G N -2.219 106.589 108.800 0.013 0.000 2.211 33 G HA2 -0.068 3.897 3.960 0.008 0.000 0.201 33 G HA3 -0.068 3.897 3.960 0.008 0.000 0.201 33 G C 0.729 175.596 174.900 -0.056 0.000 0.997 33 G CA 0.523 45.629 45.100 0.009 0.000 0.652 33 G HN 1.279 nan 8.290 nan 0.000 0.500 34 G N -1.171 107.572 108.800 -0.095 0.000 2.213 34 G HA2 -0.165 3.799 3.960 0.008 0.000 0.226 34 G HA3 -0.165 3.799 3.960 0.008 0.000 0.226 34 G C 0.756 175.431 174.900 -0.375 0.000 0.992 34 G CA 0.620 45.557 45.100 -0.272 0.000 0.632 34 G HN 1.006 nan 8.290 nan 0.000 0.511 35 F N 0.765 120.691 119.950 -0.040 0.000 2.695 35 F HA 0.477 5.001 4.527 -0.005 0.000 0.303 35 F C 0.992 176.781 175.800 -0.018 0.000 1.091 35 F CA -0.035 57.947 58.000 -0.031 0.000 1.300 35 F CB 1.205 40.185 39.000 -0.033 0.000 1.071 35 F HN 0.046 nan 8.300 nan 0.000 0.578 36 V N 0.491 120.473 119.914 0.114 0.000 2.370 36 V HA 0.129 4.254 4.120 0.008 0.000 0.283 36 V C -0.236 175.876 176.094 0.030 0.000 1.023 36 V CA -1.374 60.971 62.300 0.075 0.000 0.857 36 V CB 1.362 33.213 31.823 0.047 0.000 0.985 36 V HN 0.187 nan 8.190 nan 0.000 0.443 37 c N 7.388 126.027 118.600 0.064 0.000 2.416 37 c HA 0.311 4.886 4.570 0.008 0.000 0.355 37 c C 0.523 174.567 174.090 -0.076 0.000 1.211 37 c CA -0.718 55.628 56.329 0.029 0.000 1.699 37 c CB -1.048 41.549 42.510 0.145 0.000 2.310 37 c HN 0.913 nan 8.230 nan 0.000 0.539 38 K N 6.690 126.959 120.400 -0.218 0.000 2.264 38 K HA 0.398 4.723 4.320 0.008 0.000 0.277 38 K C -0.543 175.833 176.600 -0.372 0.000 1.067 38 K CA -0.283 55.816 56.287 -0.313 0.000 0.900 38 K CB 0.246 32.487 32.500 -0.430 0.000 1.124 38 K HN 0.853 nan 8.250 nan 0.000 0.469 39 c N 4.355 122.708 118.600 -0.412 0.000 2.398 39 c HA 0.567 5.141 4.570 0.008 0.000 0.364 39 c C -0.325 173.509 174.090 -0.426 0.000 1.219 39 c CA -0.693 55.259 56.329 -0.629 0.000 2.312 39 c CB -0.520 41.197 42.510 -1.321 0.000 2.428 39 c HN 0.887 nan 8.230 nan 0.000 0.564 40 Y N 0.000 120.161 120.300 -0.231 0.000 2.660 40 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 40 Y CA 0.000 58.147 58.100 0.078 0.000 1.940 40 Y CB 0.000 38.510 38.460 0.083 0.000 1.050 40 Y HN 0.000 nan 8.280 nan 0.000 0.758