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 2qbg_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.904 174.900 0.007 0.000 0.946 3 G CA 0.000 45.104 45.100 0.006 0.000 0.502 4 I N -1.245 119.329 120.570 0.007 0.000 3.419 4 I HA -0.220 3.950 4.170 0.000 0.000 0.221 4 I C -0.157 175.965 176.117 0.009 0.000 0.504 4 I CA 1.531 62.836 61.300 0.008 0.000 1.341 4 I CB -0.875 37.130 38.000 0.007 0.000 1.099 4 I HN 0.231 nan 8.210 nan 0.000 0.328 5 R N 2.707 123.213 120.500 0.010 0.000 2.369 5 R HA 0.466 4.806 4.340 0.000 0.000 0.310 5 R C 0.079 176.387 176.300 0.014 0.000 1.141 5 R CA -0.465 55.642 56.100 0.012 0.000 1.116 5 R CB 0.748 31.054 30.300 0.011 0.000 1.135 5 R HN 0.458 nan 8.270 nan 0.000 0.529 6 E N 1.669 121.878 120.200 0.016 0.000 2.408 6 E HA 0.086 4.436 4.350 0.000 0.000 0.259 6 E C -0.113 176.502 176.600 0.025 0.000 1.110 6 E CA 0.210 56.621 56.400 0.019 0.000 0.929 6 E CB 0.845 30.556 29.700 0.019 0.000 0.971 6 E HN 0.077 nan 8.360 nan 0.000 0.438 7 K N 1.621 122.038 120.400 0.029 0.000 2.174 7 K HA 0.333 4.653 4.320 0.000 0.000 0.275 7 K C -0.352 176.277 176.600 0.049 0.000 1.015 7 K CA -0.548 55.763 56.287 0.039 0.000 0.933 7 K CB 0.826 33.351 32.500 0.042 0.000 1.025 7 K HN 0.304 nan 8.250 nan 0.000 0.463 8 I N 2.849 123.456 120.570 0.062 0.000 2.693 8 I HA 0.253 4.423 4.170 0.000 0.000 0.303 8 I C -0.234 175.955 176.117 0.120 0.000 1.025 8 I CA -0.944 60.402 61.300 0.077 0.000 1.086 8 I CB 1.802 39.843 38.000 0.068 0.000 1.268 8 I HN 0.572 nan 8.210 nan 0.000 0.440 9 K N 5.177 125.664 120.400 0.145 0.000 2.527 9 K HA 0.350 4.670 4.320 0.000 0.000 0.240 9 K C -1.434 175.324 176.600 0.263 0.000 0.989 9 K CA -0.733 55.702 56.287 0.247 0.000 0.985 9 K CB 1.058 33.687 32.500 0.215 0.000 1.221 9 K HN 0.240 nan 8.250 nan 0.000 0.458 10 L N 3.261 124.661 121.223 0.295 0.000 2.485 10 L HA 0.107 4.447 4.340 0.000 0.000 0.279 10 L C -0.004 177.194 176.870 0.546 0.000 1.124 10 L CA -0.053 54.990 54.840 0.339 0.000 0.888 10 L CB 0.552 42.770 42.059 0.264 0.000 1.217 10 L HN 0.334 nan 8.230 nan 0.000 0.464 11 V N 1.922 122.095 119.914 0.431 0.000 2.743 11 V HA 0.428 4.548 4.120 0.000 0.000 0.301 11 V C 0.634 176.886 176.094 0.265 0.000 1.057 11 V CA -0.773 61.760 62.300 0.388 0.000 1.006 11 V CB 1.644 33.558 31.823 0.152 0.000 1.024 11 V HN 0.800 nan 8.190 nan 0.000 0.473 12 S N 1.690 117.401 115.700 0.017 0.000 2.565 12 S HA 0.131 4.601 4.470 0.000 0.000 0.274 12 S C 1.332 175.774 174.600 -0.264 0.000 1.309 12 S CA 0.005 57.873 58.200 -0.553 0.000 1.043 12 S CB 1.168 64.099 63.200 -0.449 0.000 0.939 12 S HN 0.986 nan 8.310 nan 0.000 0.504 13 S N 3.673 119.198 115.700 -0.292 0.000 2.453 13 S HA 0.192 4.662 4.470 0.000 0.000 0.231 13 S C 0.933 175.460 174.600 -0.121 0.000 1.005 13 S CA 0.217 58.329 58.200 -0.147 0.000 0.949 13 S CB -0.602 62.528 63.200 -0.118 0.000 0.774 13 S HN 1.019 nan 8.310 nan 0.000 0.510 14 A N 1.245 123.971 122.820 -0.157 0.000 2.332 14 A HA 0.642 4.962 4.320 0.000 0.000 0.258 14 A C 1.598 179.138 177.584 -0.073 0.000 1.087 14 A CA -0.108 51.863 52.037 -0.109 0.000 0.802 14 A CB -0.273 18.650 19.000 -0.128 0.000 1.042 14 A HN 0.331 nan 8.150 nan 0.000 0.489 15 G N 0.194 108.965 108.800 -0.050 0.000 2.501 15 G HA2 -0.034 3.926 3.960 0.000 0.000 0.220 15 G HA3 -0.034 3.926 3.960 0.000 0.000 0.220 15 G C 0.950 175.839 174.900 -0.018 0.000 1.114 15 G CA 1.311 46.392 45.100 -0.031 0.000 0.757 15 G HN 1.299 nan 8.290 nan 0.000 0.559 16 T N -1.568 112.975 114.554 -0.018 0.000 2.902 16 T HA 0.382 4.732 4.350 0.000 0.000 0.301 16 T C 1.456 176.192 174.700 0.060 0.000 1.012 16 T CA 0.150 62.261 62.100 0.019 0.000 1.151 16 T CB 1.707 70.584 68.868 0.015 0.000 0.946 16 T HN 0.106 nan 8.240 nan 0.000 0.542 17 G N 1.520 110.365 108.800 0.075 0.000 2.990 17 G HA2 -0.023 3.937 3.960 0.000 0.000 0.206 17 G HA3 -0.023 3.937 3.960 0.000 0.000 0.206 17 G C 0.659 175.684 174.900 0.209 0.000 1.169 17 G CA -0.242 44.908 45.100 0.084 0.000 0.819 17 G HN 0.988 nan 8.290 nan 0.000 0.517 18 H N 0.427 119.595 119.070 0.163 0.000 2.771 18 H HA 0.365 4.921 4.556 0.000 0.000 0.364 18 H C -0.416 175.189 175.328 0.462 0.000 1.133 18 H CA 0.332 56.527 56.048 0.246 0.000 1.423 18 H CB 0.496 30.329 29.762 0.118 0.000 1.425 18 H HN 0.146 nan 8.280 nan 0.000 0.606 19 F N 1.970 121.769 119.950 -0.251 0.000 2.719 19 F HA 0.394 4.921 4.527 0.000 0.000 0.309 19 F C -2.388 173.224 175.800 -0.313 0.000 1.138 19 F CA -1.351 56.674 58.000 0.042 0.000 0.943 19 F CB 0.342 39.371 39.000 0.048 0.000 1.304 19 F HN 0.294 nan 8.300 nan 0.000 0.445 20 Y N -0.065 120.155 120.300 -0.133 0.000 2.534 20 Y HA 0.709 5.259 4.550 0.000 0.000 0.329 20 Y C 0.274 176.097 175.900 -0.128 0.000 1.154 20 Y CA -0.737 57.199 58.100 -0.274 0.000 1.192 20 Y CB 2.173 40.465 38.460 -0.279 0.000 1.275 20 Y HN 0.888 nan 8.280 nan 0.000 0.491 21 T N 0.483 115.060 114.554 0.038 0.000 2.886 21 T HA 0.626 4.976 4.350 0.000 0.000 0.292 21 T C -0.844 173.888 174.700 0.053 0.000 1.012 21 T CA -0.205 61.929 62.100 0.056 0.000 0.982 21 T CB 1.244 70.114 68.868 0.004 0.000 1.018 21 T HN 0.827 nan 8.240 nan 0.000 0.451 22 T N 1.439 116.027 114.554 0.057 0.000 2.653 22 T HA 0.697 5.047 4.350 0.000 0.000 0.306 22 T C -1.099 173.623 174.700 0.037 0.000 1.426 22 T CA -0.002 62.120 62.100 0.036 0.000 1.008 22 T CB 1.112 69.995 68.868 0.025 0.000 1.692 22 T HN 0.952 nan 8.240 nan 0.000 0.483 23 T N 0.060 114.630 114.554 0.026 0.000 2.942 23 T HA 0.839 5.189 4.350 0.000 0.000 0.289 23 T C -0.818 173.896 174.700 0.022 0.000 1.044 23 T CA -0.792 61.323 62.100 0.025 0.000 1.023 23 T CB 1.968 70.847 68.868 0.019 0.000 1.123 23 T HN 0.818 nan 8.240 nan 0.000 0.512 24 K N 0.266 120.679 120.400 0.022 0.000 2.536 24 K HA 0.449 4.769 4.320 0.000 0.000 0.269 24 K C -1.517 175.093 176.600 0.016 0.000 0.965 24 K CA -0.772 55.526 56.287 0.019 0.000 0.860 24 K CB 1.857 34.371 32.500 0.024 0.000 1.423 24 K HN 0.635 nan 8.250 nan 0.000 0.438 25 N N 2.116 120.824 118.700 0.014 0.000 3.194 25 N HA 0.110 4.850 4.740 0.000 0.000 0.271 25 N C 0.111 175.629 175.510 0.012 0.000 1.308 25 N CA -0.168 52.889 53.050 0.012 0.000 1.042 25 N CB 0.840 39.333 38.487 0.010 0.000 1.310 25 N HN 0.555 nan 8.380 nan 0.000 0.502 26 K N 0.945 121.353 120.400 0.013 0.000 2.362 26 K HA -0.045 4.275 4.320 0.000 0.000 0.202 26 K C 1.233 177.839 176.600 0.011 0.000 1.045 26 K CA 1.249 57.544 56.287 0.013 0.000 0.936 26 K CB 0.099 32.608 32.500 0.014 0.000 0.747 26 K HN 0.353 nan 8.250 nan 0.000 0.467 27 R N -0.688 119.817 120.500 0.010 0.000 2.285 27 R HA -0.041 4.299 4.340 0.000 0.000 0.213 27 R C 1.366 177.670 176.300 0.007 0.000 1.068 27 R CA 1.627 57.732 56.100 0.008 0.000 1.004 27 R CB -0.239 30.066 30.300 0.007 0.000 0.873 27 R HN 0.563 nan 8.270 nan 0.000 0.467 28 T N -3.905 110.654 114.554 0.008 0.000 3.092 28 T HA 0.173 4.523 4.350 0.000 0.000 0.273 28 T C 0.447 175.152 174.700 0.008 0.000 0.898 28 T CA -0.490 61.614 62.100 0.008 0.000 0.868 28 T CB 0.491 69.363 68.868 0.007 0.000 1.228 28 T HN -0.159 nan 8.240 nan 0.000 0.555 29 K N 2.145 122.551 120.400 0.010 0.000 2.800 29 K HA 0.380 4.700 4.320 0.000 0.000 0.185 29 K C -2.604 174.004 176.600 0.013 0.000 1.082 29 K CA -2.051 54.243 56.287 0.011 0.000 0.978 29 K CB 1.386 33.893 32.500 0.012 0.000 1.364 29 K HN 0.153 nan 8.250 nan 0.000 0.592 30 P HA -0.168 nan 4.420 nan 0.000 0.222 30 P C 0.000 177.309 177.300 0.014 0.000 1.147 30 P CA 1.004 64.111 63.100 0.012 0.000 0.790 30 P CB 0.180 31.886 31.700 0.010 0.000 0.780 31 E N 1.278 121.486 120.200 0.014 0.000 2.406 31 E HA -0.029 4.321 4.350 0.000 0.000 0.258 31 E C -0.165 176.447 176.600 0.020 0.000 1.043 31 E CA 0.191 56.601 56.400 0.016 0.000 0.929 31 E CB 0.166 29.875 29.700 0.015 0.000 0.969 31 E HN 0.092 nan 8.360 nan 0.000 0.462 32 K N 3.169 123.582 120.400 0.022 0.000 2.430 32 K HA 0.014 4.334 4.320 0.000 0.000 0.280 32 K C 0.256 176.876 176.600 0.034 0.000 1.063 32 K CA -0.221 56.084 56.287 0.029 0.000 1.071 32 K CB 0.083 32.600 32.500 0.029 0.000 0.899 32 K HN 0.515 nan 8.250 nan 0.000 0.473 33 L N 3.312 124.559 121.223 0.039 0.000 2.380 33 L HA 0.109 4.449 4.340 0.000 0.000 0.273 33 L C -0.267 176.638 176.870 0.058 0.000 1.138 33 L CA 0.696 55.562 54.840 0.042 0.000 0.832 33 L CB 0.480 42.563 42.059 0.039 0.000 1.124 33 L HN 0.595 nan 8.230 nan 0.000 0.454 34 E N 5.335 125.569 120.200 0.056 0.000 2.366 34 E HA 0.461 4.811 4.350 0.000 0.000 0.278 34 E C -0.310 176.329 176.600 0.064 0.000 0.923 34 E CA -0.373 56.072 56.400 0.075 0.000 0.761 34 E CB 1.892 31.631 29.700 0.064 0.000 1.231 34 E HN 0.731 nan 8.360 nan 0.000 0.443 35 L N -1.785 119.487 121.223 0.081 0.000 4.462 35 L HA 0.436 4.776 4.340 0.000 0.000 0.441 35 L C -0.855 176.066 176.870 0.085 0.000 1.051 35 L CA -0.691 54.184 54.840 0.059 0.000 1.640 35 L CB 0.133 42.206 42.059 0.023 0.000 1.727 35 L HN 0.472 nan 8.230 nan 0.000 0.627 36 K N 1.908 122.396 120.400 0.147 0.000 6.900 36 K HA -0.057 4.263 4.320 0.000 0.000 0.714 36 K C -1.012 175.713 176.600 0.209 0.000 2.527 36 K CA 1.110 57.523 56.287 0.208 0.000 1.868 36 K CB -0.367 32.229 32.500 0.160 0.000 2.325 36 K HN 0.482 nan 8.250 nan 0.000 0.231 37 K N 1.041 121.624 120.400 0.304 0.000 2.092 37 K HA 0.527 4.847 4.320 0.000 0.000 0.252 37 K C -1.097 175.452 176.600 -0.084 0.000 0.988 37 K CA -1.044 55.247 56.287 0.006 0.000 0.837 37 K CB 0.725 32.852 32.500 -0.621 0.000 1.493 37 K HN 0.278 nan 8.250 nan 0.000 0.449 38 F N 2.187 121.883 119.950 -0.423 0.000 2.408 38 F HA 0.200 4.727 4.527 0.000 0.000 0.344 38 F C -0.336 175.470 175.800 0.010 0.000 1.112 38 F CA -0.432 57.284 58.000 -0.474 0.000 1.096 38 F CB 0.967 39.692 39.000 -0.459 0.000 1.129 38 F HN 0.255 nan 8.300 nan 0.000 0.486 39 D N 8.709 128.659 120.400 -0.750 0.000 2.485 39 D HA 0.269 4.909 4.640 0.000 0.000 0.229 39 D C -2.038 173.724 176.300 -0.896 0.000 1.101 39 D CA -2.285 51.341 54.000 -0.624 0.000 0.906 39 D CB 1.616 42.188 40.800 -0.381 0.000 1.019 39 D HN 0.256 nan 8.370 nan 0.000 0.516 40 P HA -0.216 nan 4.420 nan 0.000 0.217 40 P C 1.711 178.927 177.300 -0.141 0.000 1.158 40 P CA 0.810 63.817 63.100 -0.155 0.000 0.887 40 P CB 0.409 32.125 31.700 0.027 0.000 0.792 41 V N -0.491 119.335 119.914 -0.147 0.000 2.220 41 V HA -0.236 3.884 4.120 0.000 0.000 0.250 41 V C 2.261 178.301 176.094 -0.090 0.000 1.056 41 V CA 2.335 64.597 62.300 -0.062 0.000 1.016 41 V CB -1.427 30.382 31.823 -0.024 0.000 0.639 41 V HN -0.027 nan 8.190 nan 0.000 0.446 42 V N -0.999 118.818 119.914 -0.160 0.000 3.573 42 V HA 0.078 4.198 4.120 0.000 0.000 0.270 42 V C 1.379 177.379 176.094 -0.158 0.000 1.221 42 V CA 0.700 62.918 62.300 -0.138 0.000 1.163 42 V CB -1.161 30.574 31.823 -0.147 0.000 0.847 42 V HN 0.641 nan 8.190 nan 0.000 0.468 43 R N -0.085 120.268 120.500 -0.245 0.000 3.627 43 R HA -0.187 4.153 4.340 0.000 0.000 0.281 43 R C 0.223 176.419 176.300 -0.173 0.000 1.140 43 R CA 0.698 56.716 56.100 -0.136 0.000 0.761 43 R CB -1.080 29.280 30.300 0.100 0.000 1.181 43 R HN 0.454 nan 8.270 nan 0.000 0.472 44 Q N -0.303 119.213 119.800 -0.474 0.000 2.309 44 Q HA 0.219 4.559 4.340 0.000 0.000 0.273 44 Q C -0.973 174.875 176.000 -0.253 0.000 1.040 44 Q CA -0.859 54.837 55.803 -0.178 0.000 0.834 44 Q CB 1.451 30.159 28.738 -0.051 0.000 1.345 44 Q HN 0.242 nan 8.270 nan 0.000 0.414 45 H N -0.026 119.025 119.070 -0.032 0.000 2.929 45 H HA 0.355 4.911 4.556 0.000 0.000 0.358 45 H C 0.100 175.426 175.328 -0.003 0.000 1.111 45 H CA 0.808 56.890 56.048 0.057 0.000 1.409 45 H CB 0.824 30.682 29.762 0.160 0.000 1.373 45 H HN 0.307 nan 8.280 nan 0.000 0.610 46 V N 1.887 121.872 119.914 0.118 0.000 3.153 46 V HA 0.262 4.382 4.120 0.000 0.000 0.306 46 V C -1.264 174.865 176.094 0.058 0.000 1.550 46 V CA -0.839 61.473 62.300 0.021 0.000 1.027 46 V CB 1.736 33.478 31.823 -0.136 0.000 1.071 46 V HN 0.537 nan 8.190 nan 0.000 0.475 47 I N 2.285 122.841 120.570 -0.023 0.000 2.306 47 I HA 0.418 4.588 4.170 0.000 0.000 0.288 47 I C -0.868 175.229 176.117 -0.033 0.000 1.036 47 I CA 0.119 61.434 61.300 0.025 0.000 1.221 47 I CB 0.603 38.612 38.000 0.015 0.000 1.385 47 I HN 0.370 nan 8.210 nan 0.000 0.472 48 Y N 5.775 126.110 120.300 0.059 0.000 2.299 48 Y HA 0.464 5.014 4.550 0.000 0.000 0.326 48 Y C 0.724 176.667 175.900 0.072 0.000 1.164 48 Y CA 0.175 58.329 58.100 0.091 0.000 1.234 48 Y CB 1.156 39.693 38.460 0.128 0.000 1.219 48 Y HN 0.502 nan 8.280 nan 0.000 0.497 49 K N 0.430 120.952 120.400 0.204 0.000 1.884 49 K HA 0.417 4.737 4.320 0.000 0.000 0.250 49 K C -1.088 175.597 176.600 0.143 0.000 1.009 49 K CA -0.769 55.598 56.287 0.133 0.000 0.925 49 K CB 0.748 33.290 32.500 0.071 0.000 1.839 49 K HN 0.494 nan 8.250 nan 0.000 0.735 50 E N -0.434 119.822 120.200 0.093 0.000 5.940 50 E HA -0.153 4.197 4.350 0.000 0.000 0.304 50 E C -2.054 174.599 176.600 0.089 0.000 1.429 50 E CA 1.124 57.573 56.400 0.081 0.000 1.225 50 E CB -1.037 28.714 29.700 0.084 0.000 0.904 50 E HN 0.635 nan 8.360 nan 0.000 0.317 51 A N 5.557 128.416 122.820 0.065 0.000 2.480 51 A HA 0.371 4.691 4.320 0.000 0.000 0.302 51 A C 0.179 177.788 177.584 0.042 0.000 1.151 51 A CA -0.238 51.834 52.037 0.059 0.000 0.907 51 A CB 0.392 19.430 19.000 0.064 0.000 1.487 51 A HN 0.460 nan 8.150 nan 0.000 0.396 52 K N 0.000 120.422 120.400 0.036 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.303 56.287 0.027 0.000 0.000 52 K CB 0.000 32.514 32.500 0.024 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000