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 1xi7_1_A DATA FIRST_RESID 6 DATA SEQUENCE TcIGHYQKcV NADKPccSKT VRYGDSKNVR KFIcDRDGEG VcVPFDG 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 6 T HA 0.000 4.340 4.350 -0.017 0.000 0.228 6 T C 0.000 174.687 174.700 -0.022 0.000 1.109 6 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 6 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 7 c N 4.262 122.850 118.600 -0.021 0.000 2.648 7 c HA -0.088 4.613 4.570 -0.022 -0.144 0.419 7 c C 0.972 175.032 174.090 -0.051 0.000 1.352 7 c CA 0.668 56.981 56.329 -0.026 0.000 1.816 7 c CB -0.226 42.275 42.510 -0.015 0.000 2.598 7 c HN -0.050 8.171 8.230 -0.016 0.000 0.598 8 I N 3.232 123.757 120.570 -0.076 0.000 3.079 8 I HA -0.008 4.095 4.170 -0.111 0.000 0.295 8 I C -0.551 175.444 176.117 -0.203 0.000 1.094 8 I CA 0.586 61.806 61.300 -0.133 0.000 1.295 8 I CB 1.455 39.366 38.000 -0.149 0.000 1.443 8 I HN 0.002 8.240 8.210 -0.060 -0.064 0.607 9 G N 1.219 109.866 108.800 -0.256 0.000 2.687 9 G HA2 -0.047 3.799 3.960 -0.190 0.000 0.222 9 G HA3 -0.047 3.871 3.960 -0.070 0.000 0.222 9 G C -1.960 172.582 174.900 -0.596 0.000 1.445 9 G CA 0.396 45.352 45.100 -0.241 0.000 0.836 9 G HN 0.094 8.245 8.290 -0.233 0.000 0.598 10 H N -2.149 116.605 119.070 -0.526 0.000 3.151 10 H HA -0.025 3.826 4.556 -1.175 0.000 0.333 10 H C -1.402 174.007 175.328 0.134 0.000 1.093 10 H CA -0.609 55.185 56.048 -0.424 0.000 1.342 10 H CB 1.103 30.940 29.762 0.125 0.000 1.983 10 H HN -0.558 7.480 8.280 -0.404 0.000 0.503 11 Y N -1.617 118.687 120.300 0.008 0.000 3.038 11 Y HA -0.412 4.263 4.550 0.064 -0.087 0.176 11 Y C -1.250 174.581 175.900 -0.116 0.000 1.628 11 Y CA 1.408 59.499 58.100 -0.014 0.000 1.020 11 Y CB -3.246 35.214 38.460 -0.001 0.000 1.423 11 Y HN 0.438 8.731 8.280 0.022 0.000 0.418 12 Q N -0.459 119.322 119.800 -0.031 0.000 2.297 12 Q HA 0.343 4.651 4.340 -0.053 0.000 0.269 12 Q C -0.812 175.170 176.000 -0.030 0.000 1.051 12 Q CA -2.143 53.627 55.803 -0.055 0.000 0.869 12 Q CB 3.820 32.498 28.738 -0.099 0.000 1.346 12 Q HN -0.228 8.009 8.270 -0.055 0.000 0.457 13 K N 1.087 121.470 120.400 -0.029 0.000 2.339 13 K HA -0.002 4.438 4.320 -0.013 -0.128 0.286 13 K C -0.377 176.207 176.600 -0.027 0.000 1.050 13 K CA 1.276 57.550 56.287 -0.021 0.000 0.956 13 K CB 0.037 32.527 32.500 -0.018 0.000 0.990 13 K HN 0.379 8.607 8.250 -0.036 0.000 0.475 14 c N 4.759 123.343 118.600 -0.025 0.000 2.689 14 c HA 0.444 5.168 4.570 -0.028 -0.170 0.336 14 c C 2.071 176.148 174.090 -0.022 0.000 1.304 14 c CA -0.457 55.856 56.329 -0.027 0.000 1.860 14 c CB 0.350 42.840 42.510 -0.032 0.000 2.405 14 c HN -0.063 8.154 8.230 -0.022 0.000 0.557 15 V N 2.891 122.794 119.914 -0.019 0.000 2.220 15 V HA -0.320 3.789 4.120 -0.017 0.000 0.246 15 V C 1.017 177.102 176.094 -0.014 0.000 1.049 15 V CA 3.469 65.760 62.300 -0.016 0.000 1.003 15 V CB -0.191 31.625 31.823 -0.013 0.000 0.634 15 V HN -0.890 7.288 8.190 -0.019 0.000 0.444 16 N N -0.630 118.062 118.700 -0.014 0.000 2.575 16 N HA 0.027 4.760 4.740 -0.012 0.000 0.275 16 N C -1.525 173.976 175.510 -0.015 0.000 1.202 16 N CA -0.301 52.742 53.050 -0.013 0.000 0.945 16 N CB -0.891 37.590 38.487 -0.011 0.000 1.247 16 N HN 0.017 8.389 8.380 -0.014 0.000 0.510 17 A N -1.161 121.649 122.820 -0.017 0.000 2.528 17 A HA 0.081 4.391 4.320 -0.017 0.000 0.306 17 A C -3.180 174.392 177.584 -0.020 0.000 1.042 17 A CA 0.366 52.392 52.037 -0.019 0.000 0.950 17 A CB 1.894 20.880 19.000 -0.023 0.000 1.374 17 A HN -0.816 7.227 8.150 -0.017 0.097 0.387 18 D N 2.672 123.062 120.400 -0.018 0.000 2.524 18 D HA 0.115 4.744 4.640 -0.018 0.000 0.222 18 D C -0.809 175.480 176.300 -0.017 0.000 1.142 18 D CA -0.376 53.614 54.000 -0.017 0.000 0.973 18 D CB -0.504 40.288 40.800 -0.014 0.000 1.025 18 D HN 0.226 8.586 8.370 -0.016 0.000 0.519 19 K N 3.085 123.472 120.400 -0.021 0.000 2.318 19 K HA 0.457 4.767 4.320 -0.018 0.000 0.249 19 K C -2.396 174.192 176.600 -0.020 0.000 0.942 19 K CA -3.164 53.110 56.287 -0.022 0.000 0.808 19 K CB 2.236 34.718 32.500 -0.030 0.000 1.189 19 K HN -0.538 7.698 8.250 -0.023 0.000 0.428 20 P HA 0.070 4.488 4.420 -0.003 0.000 0.276 20 P C -1.526 175.769 177.300 -0.009 0.000 1.253 20 P CA -0.425 62.670 63.100 -0.007 0.000 0.766 20 P CB 0.772 32.471 31.700 -0.003 0.000 0.845 21 c N 2.795 121.398 118.600 0.006 0.000 2.345 21 c HA 0.024 4.578 4.570 -0.028 0.000 0.349 21 c C 0.904 175.029 174.090 0.058 0.000 1.130 21 c CA 0.757 57.098 56.329 0.020 0.000 1.574 21 c CB -1.845 40.705 42.510 0.065 0.000 2.108 21 c HN 0.308 8.545 8.230 0.011 0.000 0.516 22 c N 5.899 124.514 118.600 0.026 0.000 2.767 22 c HA -0.191 4.410 4.570 0.053 0.000 0.353 22 c C -0.901 173.280 174.090 0.153 0.000 1.376 22 c CA 1.441 57.804 56.329 0.056 0.000 2.284 22 c CB 0.782 43.303 42.510 0.018 0.000 2.535 22 c HN 0.099 8.408 8.230 -0.023 -0.093 0.745 23 S N -0.021 115.763 115.700 0.140 0.000 2.498 23 S HA 0.152 4.803 4.470 0.300 0.000 0.317 23 S C -1.124 173.570 174.600 0.157 0.000 1.090 23 S CA -0.359 57.951 58.200 0.184 0.000 1.089 23 S CB 1.741 65.006 63.200 0.108 0.000 0.997 23 S HN 0.217 8.581 8.310 0.091 0.000 0.470 24 K N 7.686 128.223 120.400 0.228 0.000 2.231 24 K HA 0.241 4.625 4.320 0.106 0.000 0.275 24 K C -1.261 175.386 176.600 0.077 0.000 1.105 24 K CA -1.094 55.287 56.287 0.157 0.000 0.931 24 K CB 0.011 32.659 32.500 0.247 0.000 1.296 24 K HN 0.518 8.979 8.250 0.352 0.000 0.446 25 T N 4.540 119.116 114.554 0.037 0.000 2.771 25 T HA 0.087 4.559 4.350 0.004 -0.120 0.291 25 T C 0.088 174.775 174.700 -0.021 0.000 0.954 25 T CA -0.679 61.425 62.100 0.006 0.000 1.045 25 T CB 0.766 69.636 68.868 0.003 0.000 0.917 25 T HN -0.059 8.203 8.240 0.037 0.000 0.484 26 V N 9.272 129.169 119.914 -0.029 0.000 3.003 26 V HA 0.154 4.228 4.120 -0.078 0.000 0.305 26 V C -0.577 175.477 176.094 -0.067 0.000 1.078 26 V CA -0.177 62.090 62.300 -0.055 0.000 1.083 26 V CB 0.823 32.625 31.823 -0.036 0.000 1.039 26 V HN 0.849 8.927 8.190 -0.020 0.101 0.481 27 R N 2.412 122.837 120.500 -0.125 0.000 3.080 27 R HA 0.077 4.405 4.340 -0.021 0.000 0.248 27 R C -1.315 174.992 176.300 0.011 0.000 1.324 27 R CA -0.992 55.049 56.100 -0.099 0.000 1.036 27 R CB 2.425 32.604 30.300 -0.202 0.000 1.360 27 R HN -0.079 8.086 8.270 -0.176 0.000 0.479 28 Y N -2.943 117.360 120.300 0.004 0.000 2.543 28 Y HA -0.247 4.304 4.550 0.003 0.000 0.026 28 Y C -0.412 175.488 175.900 0.001 0.000 1.737 28 Y CA 0.063 58.165 58.100 0.003 0.000 1.393 28 Y CB -0.753 37.709 38.460 0.003 0.000 2.040 28 Y HN 0.229 8.688 8.280 0.298 0.000 0.260 29 G N 2.903 111.789 108.800 0.144 0.000 2.730 29 G HA2 -0.246 3.741 3.960 0.045 0.000 0.686 29 G HA3 -0.246 3.760 3.960 0.076 0.000 0.686 29 G C -1.274 173.659 174.900 0.055 0.000 1.343 29 G CA -0.810 44.334 45.100 0.074 0.000 0.826 29 G HN -0.068 8.291 8.290 0.114 0.000 0.582 30 D N -1.255 119.164 120.400 0.033 0.000 2.183 30 D HA -0.066 4.589 4.640 0.025 0.000 0.203 30 D C -0.286 176.027 176.300 0.021 0.000 0.969 30 D CA 1.668 55.682 54.000 0.023 0.000 0.842 30 D CB 0.452 41.260 40.800 0.014 0.000 0.957 30 D HN 0.029 8.415 8.370 0.027 0.000 0.484 31 S N -0.841 114.872 115.700 0.022 0.000 2.439 31 S HA 0.072 4.547 4.470 0.009 0.000 0.282 31 S C -0.829 173.781 174.600 0.017 0.000 1.170 31 S CA 0.444 58.653 58.200 0.014 0.000 1.054 31 S CB 0.441 63.647 63.200 0.010 0.000 0.956 31 S HN -0.386 7.917 8.310 0.025 0.022 0.490 32 K N 4.505 124.910 120.400 0.009 0.000 2.211 32 K HA 0.170 4.495 4.320 0.009 0.000 0.237 32 K C -0.750 175.846 176.600 -0.008 0.000 1.002 32 K CA -0.736 55.553 56.287 0.004 0.000 0.885 32 K CB 1.765 34.268 32.500 0.005 0.000 1.136 32 K HN 0.275 8.529 8.250 0.005 0.000 0.448 33 N N 0.584 119.276 118.700 -0.013 0.000 2.600 33 N HA 0.194 4.917 4.740 -0.027 0.000 0.272 33 N C -2.312 173.183 175.510 -0.025 0.000 1.095 33 N CA 0.030 53.066 53.050 -0.024 0.000 0.993 33 N CB 3.584 42.056 38.487 -0.026 0.000 1.603 33 N HN 0.422 8.794 8.380 -0.012 0.000 0.526 34 V N 0.915 120.811 119.914 -0.030 0.000 2.288 34 V HA 0.389 4.502 4.120 -0.012 0.000 0.266 34 V C -1.303 174.766 176.094 -0.041 0.000 1.048 34 V CA -2.482 59.804 62.300 -0.023 0.000 0.842 34 V CB -0.871 30.943 31.823 -0.016 0.000 1.064 34 V HN 0.277 8.446 8.190 -0.035 0.000 0.472 35 R N 7.740 128.217 120.500 -0.039 0.000 2.242 35 R HA 0.114 4.368 4.340 -0.142 0.000 0.334 35 R C -1.076 175.163 176.300 -0.101 0.000 1.071 35 R CA -0.374 55.665 56.100 -0.102 0.000 0.922 35 R CB 0.499 30.747 30.300 -0.087 0.000 1.023 35 R HN -0.117 8.144 8.270 -0.015 0.000 0.458 36 K N 3.563 123.869 120.400 -0.156 0.000 2.177 36 K HA 0.217 4.586 4.320 0.082 0.000 0.238 36 K C -1.677 174.755 176.600 -0.280 0.000 1.015 36 K CA -1.222 55.033 56.287 -0.054 0.000 0.922 36 K CB 2.904 35.428 32.500 0.041 0.000 1.127 36 K HN -0.277 7.873 8.250 -0.167 0.000 0.469 37 F N -2.076 117.909 119.950 0.060 0.000 2.671 37 F HA 0.372 5.113 4.527 0.010 -0.208 0.332 37 F C -0.328 175.444 175.800 -0.048 0.000 1.189 37 F CA -0.747 57.257 58.000 0.007 0.000 0.988 37 F CB 2.627 41.624 39.000 -0.005 0.000 1.258 37 F HN 0.196 8.630 8.300 0.223 0.000 0.471 38 I N -1.161 119.396 120.570 -0.022 0.000 2.498 38 I HA 0.473 4.605 4.170 -0.063 0.000 0.301 38 I C -1.300 174.726 176.117 -0.153 0.000 0.984 38 I CA -2.023 59.184 61.300 -0.155 0.000 1.204 38 I CB 3.160 40.886 38.000 -0.457 0.000 1.362 38 I HN 0.040 8.191 8.210 -0.098 0.000 0.471 39 c N 5.127 123.657 118.600 -0.118 0.000 2.345 39 c HA 0.001 4.522 4.570 -0.081 0.000 0.349 39 c C -0.543 173.471 174.090 -0.127 0.000 1.130 39 c CA 0.476 56.747 56.329 -0.096 0.000 1.574 39 c CB -1.860 40.614 42.510 -0.061 0.000 2.108 39 c HN 0.545 8.715 8.230 -0.101 0.000 0.516 40 D N 5.961 126.276 120.400 -0.141 0.000 2.295 40 D HA 0.076 4.625 4.640 -0.152 0.000 0.248 40 D C -0.852 175.402 176.300 -0.077 0.000 1.154 40 D CA 0.049 53.969 54.000 -0.133 0.000 0.857 40 D CB 1.337 42.049 40.800 -0.148 0.000 1.117 40 D HN 0.129 8.417 8.370 -0.136 0.000 0.468 41 R N 4.224 124.686 120.500 -0.063 0.000 2.629 41 R HA 0.151 4.470 4.340 -0.033 0.000 0.386 41 R C -0.878 175.404 176.300 -0.030 0.000 1.071 41 R CA 0.301 56.377 56.100 -0.039 0.000 1.104 41 R CB 0.704 30.983 30.300 -0.035 0.000 1.370 41 R HN 0.317 8.543 8.270 -0.073 0.000 0.574 42 D N -1.654 118.727 120.400 -0.032 0.000 2.277 42 D HA -0.073 4.557 4.640 -0.017 0.000 0.209 42 D C 0.650 176.944 176.300 -0.010 0.000 0.970 42 D CA 1.344 55.333 54.000 -0.020 0.000 0.874 42 D CB 0.192 40.979 40.800 -0.021 0.000 0.982 42 D HN -0.215 8.061 8.370 -0.043 0.068 0.504 43 G N -0.778 108.017 108.800 -0.009 0.000 2.760 43 G HA2 -0.080 3.883 3.960 0.005 0.000 0.214 43 G HA3 -0.080 3.885 3.960 0.008 0.000 0.214 43 G C 0.236 175.139 174.900 0.005 0.000 1.212 43 G CA 0.445 45.546 45.100 0.003 0.000 0.858 43 G HN 0.004 8.284 8.290 -0.017 0.000 0.611 44 E N -0.195 120.008 120.200 0.006 0.000 2.419 44 E HA 0.176 4.530 4.350 0.007 0.000 0.197 44 E C -0.136 176.464 176.600 -0.001 0.000 0.920 44 E CA -0.114 56.291 56.400 0.008 0.000 1.085 44 E CB 1.848 31.561 29.700 0.022 0.000 1.084 44 E HN 0.140 8.502 8.360 0.003 0.000 0.490 45 G N 0.719 109.515 108.800 -0.006 0.000 2.614 45 G HA2 -0.108 4.012 3.960 -0.026 0.000 0.223 45 G HA3 -0.108 3.844 3.960 -0.013 0.000 0.223 45 G C -2.012 172.878 174.900 -0.016 0.000 1.171 45 G CA -0.214 44.876 45.100 -0.016 0.000 0.938 45 G HN -0.135 8.153 8.290 -0.004 0.000 0.561 46 V N -5.402 114.499 119.914 -0.022 0.000 3.159 46 V HA 0.960 5.166 4.120 -0.021 -0.099 0.308 46 V C -2.279 173.783 176.094 -0.053 0.000 1.190 46 V CA -3.302 58.985 62.300 -0.022 0.000 1.037 46 V CB 2.907 34.741 31.823 0.018 0.000 1.060 46 V HN -0.324 7.849 8.190 -0.030 0.000 0.437 47 c N 3.750 122.320 118.600 -0.049 0.000 2.281 47 c HA 0.664 5.438 4.570 -0.055 -0.238 0.336 47 c C -0.844 173.228 174.090 -0.030 0.000 1.217 47 c CA -1.213 55.096 56.329 -0.034 0.000 1.730 47 c CB -1.566 40.938 42.510 -0.010 0.000 2.338 47 c HN 0.623 8.757 8.230 -0.039 0.072 0.521 48 V N 4.071 123.926 119.914 -0.098 0.000 2.994 48 V HA 0.712 4.553 4.120 -0.465 0.000 0.318 48 V C -2.788 173.231 176.094 -0.125 0.000 1.085 48 V CA -5.067 57.061 62.300 -0.287 0.000 0.998 48 V CB 0.663 32.176 31.823 -0.516 0.000 1.063 48 V HN 0.215 8.330 8.190 -0.124 0.000 0.447 49 P HA 0.313 3.804 4.420 -1.897 -0.209 0.267 49 P C -1.306 175.880 177.300 -0.191 0.000 1.201 49 P CA 0.760 63.388 63.100 -0.787 0.000 0.775 49 P CB 0.501 31.939 31.700 -0.438 0.000 0.854 50 F N 0.338 120.015 119.950 -0.454 0.000 3.306 50 F HA 0.031 4.446 4.527 -0.188 0.000 0.326 50 F C -1.763 173.923 175.800 -0.190 0.000 1.169 50 F CA -0.697 57.160 58.000 -0.238 0.000 0.883 50 F CB 3.434 42.335 39.000 -0.166 0.000 1.505 50 F HN 0.255 8.240 8.300 -0.409 0.069 0.504 51 D N -0.391 119.792 120.400 -0.361 0.000 7.535 51 D HA -0.260 4.205 4.640 -0.291 0.000 0.259 51 D C -1.244 174.900 176.300 -0.260 0.000 2.071 51 D CA 0.832 54.676 54.000 -0.260 0.000 1.897 51 D CB 0.220 40.962 40.800 -0.096 0.000 0.821 51 D HN 0.198 8.065 8.370 -0.837 0.000 0.521 52 G N 0.000 108.647 108.800 -0.254 0.000 5.446 52 G HA2 0.000 nan 3.960 nan 0.000 0.244 52 G HA3 0.000 3.846 3.960 -0.190 0.000 0.244 52 G CA 0.000 44.988 45.100 -0.186 0.000 0.502 52 G HN 0.000 8.128 8.290 -0.269 0.000 0.925