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 2h1z_1_A DATA FIRST_RESID 1 DATA SEQUENCE GScVPVDQPc SLNTQPccDD ATcTQERNEN GHTVYYcRA 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 1.355 117.053 115.700 -0.003 0.000 2.548 2 S HA 0.130 4.598 4.470 -0.004 0.000 0.277 2 S C -0.603 173.994 174.600 -0.005 0.000 1.315 2 S CA 0.109 58.306 58.200 -0.004 0.000 1.050 2 S CB 0.416 63.613 63.200 -0.004 0.000 0.918 2 S HN -0.205 8.103 8.310 -0.003 0.000 0.497 3 c N 0.668 119.265 118.600 -0.005 0.000 3.318 3 c HA 0.386 5.035 4.570 -0.007 -0.082 0.322 3 c C -1.935 172.150 174.090 -0.007 0.000 1.398 3 c CA -2.259 54.066 56.329 -0.006 0.000 1.339 3 c CB 2.475 44.983 42.510 -0.003 0.000 1.668 3 c HN 0.131 8.358 8.230 -0.005 0.000 0.462 4 V N 2.219 122.127 119.914 -0.009 0.000 2.498 4 V HA 0.363 4.472 4.120 -0.018 0.000 0.279 4 V C -2.218 173.872 176.094 -0.007 0.000 1.048 4 V CA -2.175 60.116 62.300 -0.014 0.000 0.967 4 V CB 1.040 32.849 31.823 -0.022 0.000 0.988 4 V HN 0.747 8.812 8.190 -0.008 0.120 0.473 5 P HA -0.014 4.411 4.420 0.008 0.000 0.271 5 P C -0.860 176.450 177.300 0.018 0.000 1.216 5 P CA -0.438 62.665 63.100 0.006 0.000 0.771 5 P CB 0.288 31.991 31.700 0.006 0.000 0.864 6 V N 3.471 123.401 119.914 0.027 0.000 2.901 6 V HA -0.514 3.635 4.120 0.049 0.000 0.307 6 V C 0.442 176.577 176.094 0.067 0.000 1.084 6 V CA 2.267 64.594 62.300 0.044 0.000 1.184 6 V CB -0.214 31.631 31.823 0.036 0.000 0.941 6 V HN 0.340 8.542 8.190 0.021 0.000 0.493 7 D N -0.989 119.476 120.400 0.108 0.000 3.028 7 D HA -0.422 4.360 4.640 0.181 -0.033 0.207 7 D C -1.292 175.157 176.300 0.248 0.000 1.100 7 D CA 1.531 55.627 54.000 0.159 0.000 0.995 7 D CB -1.186 39.670 40.800 0.094 0.000 1.108 7 D HN 0.593 8.907 8.370 0.111 0.122 0.421 8 Q N -2.578 117.308 119.800 0.143 0.000 2.351 8 Q HA 0.600 4.990 4.340 0.083 0.000 0.273 8 Q C -2.245 173.554 176.000 -0.336 0.000 1.077 8 Q CA -3.051 52.749 55.803 -0.006 0.000 0.843 8 Q CB 0.993 29.713 28.738 -0.031 0.000 1.367 8 Q HN -0.480 7.776 8.270 0.096 0.071 0.449 9 P HA 0.127 3.839 4.420 -1.443 -0.158 0.271 9 P C -0.655 176.430 177.300 -0.357 0.000 1.216 9 P CA -0.138 62.377 63.100 -0.975 0.000 0.776 9 P CB 0.432 31.626 31.700 -0.844 0.000 0.881 10 c N 0.620 119.100 118.600 -0.200 0.000 3.119 10 c HA 0.264 4.795 4.570 -0.065 0.000 0.359 10 c C -1.921 172.207 174.090 0.064 0.000 1.486 10 c CA -2.768 53.532 56.329 -0.047 0.000 1.556 10 c CB 3.326 45.830 42.510 -0.010 0.000 2.063 10 c HN 0.896 8.872 8.230 -0.204 0.132 0.454 11 S N -0.029 115.716 115.700 0.075 0.000 2.548 11 S HA 0.435 5.114 4.470 0.348 0.000 0.276 11 S C 1.191 175.817 174.600 0.043 0.000 1.129 11 S CA -1.217 57.069 58.200 0.143 0.000 0.931 11 S CB 3.027 66.282 63.200 0.091 0.000 1.068 11 S HN -0.186 8.142 8.310 0.029 0.000 0.480 12 L N 0.480 121.691 121.223 -0.020 0.000 2.261 12 L HA -0.249 4.011 4.340 -0.133 0.000 0.216 12 L C -0.280 176.564 176.870 -0.043 0.000 1.114 12 L CA 2.787 57.560 54.840 -0.112 0.000 0.777 12 L CB -0.726 41.204 42.059 -0.215 0.000 0.910 12 L HN 0.437 8.689 8.230 0.037 0.000 0.440 13 N N -5.299 113.400 118.700 -0.002 0.000 2.236 13 N HA 0.030 4.764 4.740 -0.010 0.000 0.196 13 N C -0.252 175.259 175.510 0.002 0.000 1.114 13 N CA -0.645 52.406 53.050 0.000 0.000 0.859 13 N CB -0.440 38.055 38.487 0.013 0.000 0.982 13 N HN -0.139 8.208 8.380 0.026 0.048 0.493 14 T N -1.727 112.829 114.554 0.003 0.000 2.893 14 T HA 0.067 4.417 4.350 -0.000 0.000 0.279 14 T C -0.636 174.060 174.700 -0.007 0.000 0.991 14 T CA -1.245 60.855 62.100 0.000 0.000 0.950 14 T CB 2.003 70.872 68.868 0.003 0.000 1.223 14 T HN -0.373 7.672 8.240 0.006 0.199 0.585 15 Q N -0.357 119.439 119.800 -0.007 0.000 2.474 15 Q HA 0.138 4.473 4.340 -0.009 0.000 0.256 15 Q C -0.614 175.380 176.000 -0.010 0.000 1.048 15 Q CA -1.066 54.732 55.803 -0.009 0.000 0.922 15 Q CB -0.456 28.277 28.738 -0.008 0.000 1.288 15 Q HN 0.176 8.442 8.270 -0.007 0.000 0.484 16 P HA -0.054 4.358 4.420 -0.013 0.000 0.280 16 P C -0.734 176.562 177.300 -0.007 0.000 1.278 16 P CA -0.275 62.819 63.100 -0.010 0.000 0.787 16 P CB 0.676 32.371 31.700 -0.009 0.000 1.163 17 c N -3.418 115.180 118.600 -0.003 0.000 2.411 17 c HA 0.119 4.872 4.570 -0.002 -0.184 0.358 17 c C 0.898 174.990 174.090 0.002 0.000 1.349 17 c CA 0.236 56.565 56.329 0.001 0.000 2.326 17 c CB 1.052 43.567 42.510 0.009 0.000 2.166 17 c HN 0.201 8.429 8.230 -0.004 0.000 0.609 18 c N -0.251 118.351 118.600 0.005 0.000 2.345 18 c HA 0.087 4.659 4.570 0.003 0.000 0.370 18 c C -0.538 173.556 174.090 0.008 0.000 1.209 18 c CA -0.250 56.082 56.329 0.005 0.000 2.133 18 c CB 1.884 44.397 42.510 0.005 0.000 2.293 18 c HN 0.531 8.766 8.230 0.007 0.000 0.544 19 D N -0.358 120.046 120.400 0.006 0.000 2.811 19 D HA -0.420 4.223 4.640 0.006 0.000 0.231 19 D C -1.042 175.263 176.300 0.007 0.000 1.157 19 D CA 1.510 55.514 54.000 0.007 0.000 0.716 19 D CB -1.288 39.518 40.800 0.010 0.000 1.077 19 D HN 0.651 9.024 8.370 0.005 0.000 0.428 20 D N -6.065 114.338 120.400 0.005 0.000 2.800 20 D HA -0.366 4.276 4.640 0.002 0.000 0.232 20 D C -0.762 175.542 176.300 0.007 0.000 1.137 20 D CA 1.116 55.118 54.000 0.004 0.000 0.718 20 D CB -0.301 40.501 40.800 0.003 0.000 1.084 20 D HN 0.163 8.510 8.370 0.004 0.026 0.432 21 A N -2.267 120.559 122.820 0.009 0.000 2.249 21 A HA 0.194 4.645 4.320 0.016 -0.122 0.281 21 A C -0.535 177.056 177.584 0.012 0.000 1.127 21 A CA -0.078 51.967 52.037 0.014 0.000 0.833 21 A CB 2.071 21.083 19.000 0.021 0.000 1.140 21 A HN -0.358 7.678 8.150 0.008 0.119 0.502 22 T N -0.979 113.585 114.554 0.017 0.000 2.912 22 T HA 0.228 4.580 4.350 0.003 0.000 0.299 22 T C -1.663 173.050 174.700 0.022 0.000 1.052 22 T CA -0.111 61.995 62.100 0.011 0.000 0.996 22 T CB 2.907 71.779 68.868 0.006 0.000 1.070 22 T HN -0.029 8.125 8.240 0.026 0.101 0.465 23 c N 7.494 126.099 118.600 0.008 0.000 2.540 23 c HA 0.402 5.228 4.570 0.056 -0.223 0.377 23 c C 0.104 174.204 174.090 0.017 0.000 1.274 23 c CA -0.616 55.725 56.329 0.020 0.000 1.718 23 c CB -1.516 40.985 42.510 -0.016 0.000 2.391 23 c HN 0.606 8.831 8.230 -0.008 0.000 0.565 24 T N 8.069 122.670 114.554 0.079 0.000 2.924 24 T HA 0.321 4.687 4.350 0.027 0.000 0.291 24 T C -1.787 173.013 174.700 0.167 0.000 1.045 24 T CA -0.521 61.626 62.100 0.078 0.000 1.015 24 T CB 3.611 72.517 68.868 0.064 0.000 1.103 24 T HN 0.882 9.087 8.240 0.120 0.107 0.496 25 Q N 4.135 124.024 119.800 0.149 0.000 2.332 25 Q HA 0.324 5.118 4.340 0.398 -0.216 0.263 25 Q C -0.325 175.754 176.000 0.130 0.000 0.979 25 Q CA 0.895 56.829 55.803 0.219 0.000 0.885 25 Q CB 1.001 29.836 28.738 0.161 0.000 1.218 25 Q HN 0.505 8.825 8.270 0.083 0.000 0.405 26 E N 4.074 124.343 120.200 0.116 0.000 2.435 26 E HA 0.346 4.697 4.350 0.001 0.000 0.272 26 E C -2.115 174.472 176.600 -0.021 0.000 1.031 26 E CA -1.323 55.086 56.400 0.015 0.000 0.872 26 E CB 3.847 33.513 29.700 -0.057 0.000 1.588 26 E HN 0.959 9.301 8.360 0.153 0.110 0.460 27 R N -0.460 119.995 120.500 -0.074 0.000 2.664 27 R HA 0.536 5.016 4.340 -0.034 -0.160 0.286 27 R C -0.353 175.896 176.300 -0.086 0.000 0.967 27 R CA -1.508 54.558 56.100 -0.057 0.000 0.933 27 R CB 1.806 32.082 30.300 -0.040 0.000 1.146 27 R HN 0.293 8.499 8.270 -0.107 0.000 0.468 28 N N 4.840 123.527 118.700 -0.023 0.000 2.671 28 N HA 0.188 4.899 4.740 -0.050 0.000 0.303 28 N C 0.332 175.841 175.510 -0.000 0.000 1.277 28 N CA -2.126 50.924 53.050 -0.001 0.000 0.933 28 N CB 1.346 39.874 38.487 0.070 0.000 1.190 28 N HN -0.305 8.078 8.380 0.004 0.000 0.600 29 E N -2.131 118.077 120.200 0.013 0.000 2.153 29 E HA -0.304 4.044 4.350 -0.004 0.000 0.194 29 E C 0.473 177.082 176.600 0.014 0.000 0.988 29 E CA 2.904 59.309 56.400 0.009 0.000 0.811 29 E CB -0.674 29.035 29.700 0.015 0.000 0.746 29 E HN 0.504 8.882 8.360 0.029 0.000 0.466 30 N N -1.653 117.063 118.700 0.027 0.000 2.354 30 N HA -0.091 4.658 4.740 0.015 0.000 0.179 30 N C 0.454 175.984 175.510 0.034 0.000 1.021 30 N CA 0.479 53.545 53.050 0.028 0.000 0.887 30 N CB 0.018 38.526 38.487 0.036 0.000 0.974 30 N HN -0.459 7.983 8.380 0.037 -0.039 0.437 31 G N -2.918 105.910 108.800 0.046 0.000 2.184 31 G HA2 -0.402 3.575 3.960 0.029 0.000 0.206 31 G HA3 -0.402 3.581 3.960 0.039 0.000 0.206 31 G C -1.252 173.710 174.900 0.103 0.000 0.995 31 G CA -0.167 44.963 45.100 0.049 0.000 0.651 31 G HN -0.009 8.452 8.290 0.044 -0.144 0.511 32 H N 1.178 120.240 119.070 -0.015 0.000 2.505 32 H HA 0.178 4.725 4.556 -0.015 0.000 0.355 32 H C -0.507 174.806 175.328 -0.025 0.000 1.179 32 H CA -1.675 54.361 56.048 -0.020 0.000 1.343 32 H CB 2.392 32.139 29.762 -0.026 0.000 1.501 32 H HN -0.053 8.475 8.280 0.168 -0.147 0.569 33 T N 4.283 118.600 114.554 -0.394 0.000 2.916 33 T HA 0.151 4.569 4.350 -0.141 -0.154 0.303 33 T C -0.711 173.754 174.700 -0.392 0.000 1.025 33 T CA 1.918 63.830 62.100 -0.313 0.000 1.142 33 T CB 0.480 69.188 68.868 -0.267 0.000 0.947 33 T HN 0.064 7.928 8.240 -0.628 0.000 0.544 34 V N 0.990 120.767 119.914 -0.229 0.000 3.182 34 V HA 0.539 4.250 4.120 -0.681 0.000 0.308 34 V C -2.328 173.706 176.094 -0.101 0.000 1.240 34 V CA -2.906 59.206 62.300 -0.313 0.000 1.063 34 V CB 3.788 35.604 31.823 -0.012 0.000 1.076 34 V HN 0.778 8.816 8.190 -0.093 0.097 0.446 35 Y N -2.715 117.643 120.300 0.096 0.000 2.328 35 Y HA 0.773 5.592 4.550 0.108 -0.204 0.336 35 Y C -0.463 175.484 175.900 0.078 0.000 0.960 35 Y CA -3.138 55.012 58.100 0.083 0.000 1.134 35 Y CB 1.238 39.700 38.460 0.004 0.000 1.166 35 Y HN 0.359 8.454 8.280 -0.309 0.000 0.464 36 Y N 1.446 121.826 120.300 0.133 0.000 2.630 36 Y HA 0.369 5.063 4.550 0.063 -0.106 0.337 36 Y C -1.281 174.651 175.900 0.054 0.000 1.051 36 Y CA -1.103 57.039 58.100 0.069 0.000 1.121 36 Y CB 5.266 43.750 38.460 0.040 0.000 1.299 36 Y HN 1.102 9.517 8.280 0.404 0.107 0.498 37 c N -0.105 118.598 118.600 0.171 0.000 2.319 37 c HA 0.555 5.368 4.570 0.081 -0.194 0.335 37 c C -0.917 173.238 174.090 0.109 0.000 1.274 37 c CA -0.922 55.467 56.329 0.100 0.000 1.806 37 c CB 0.486 43.024 42.510 0.047 0.000 2.329 37 c HN 0.586 8.916 8.230 0.167 0.000 0.524 38 R N 2.471 123.015 120.500 0.073 0.000 2.532 38 R HA 0.415 4.792 4.340 0.062 0.000 0.297 38 R C -0.929 175.393 176.300 0.036 0.000 0.984 38 R CA -2.367 53.767 56.100 0.056 0.000 0.884 38 R CB 3.271 33.601 30.300 0.050 0.000 1.182 38 R HN 0.235 8.542 8.270 0.060 0.000 0.442 39 A N 0.000 122.838 122.820 0.030 0.000 2.254 39 A HA 0.000 4.331 4.320 0.019 0.000 0.244 39 A CA 0.000 52.049 52.037 0.021 0.000 0.836 39 A CB 0.000 19.011 19.000 0.019 0.000 0.831 39 A HN 0.000 8.170 8.150 0.034 0.000 0.486