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 1ryv_1_A DATA FIRST_RESID 1 DATA SEQUENCE EcLGFGKGcN PSNDQccKSS NLVcSRAHRW cKYEI 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 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 1 E C 0.000 176.596 176.600 -0.007 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 2 c N -0.512 118.083 118.600 -0.008 0.000 2.710 2 c HA 0.592 5.250 4.570 -0.016 -0.098 0.367 2 c C -1.068 173.013 174.090 -0.015 0.000 1.315 2 c CA -2.198 54.122 56.329 -0.014 0.000 1.764 2 c CB 2.196 44.695 42.510 -0.017 0.000 2.182 2 c HN 0.139 8.365 8.230 -0.006 0.000 0.491 3 L N 0.793 122.001 121.223 -0.024 0.000 2.313 3 L HA 0.324 4.656 4.340 -0.013 0.000 0.283 3 L C 0.067 176.917 176.870 -0.033 0.000 1.013 3 L CA -0.847 53.978 54.840 -0.025 0.000 0.816 3 L CB 2.672 44.712 42.059 -0.032 0.000 1.236 3 L HN 0.231 8.498 8.230 -0.033 -0.057 0.419 4 G N 1.523 110.316 108.800 -0.011 0.000 2.653 4 G HA2 -0.104 3.860 3.960 0.006 0.000 0.265 4 G HA3 -0.104 3.881 3.960 0.041 0.000 0.265 4 G C -1.243 173.660 174.900 0.005 0.000 1.237 4 G CA -1.317 43.790 45.100 0.013 0.000 0.946 4 G HN 0.122 8.411 8.290 -0.002 0.000 0.522 5 F N 0.167 120.043 119.950 -0.124 0.000 2.543 5 F HA -0.437 3.870 4.527 -0.367 0.000 0.375 5 F C 0.935 176.726 175.800 -0.016 0.000 1.075 5 F CA 0.915 58.799 58.000 -0.194 0.000 1.225 5 F CB 0.086 38.996 39.000 -0.150 0.000 1.099 5 F HN 0.003 8.420 8.300 0.195 0.000 0.561 6 G N 6.497 114.891 108.800 -0.677 0.000 2.376 6 G HA2 -0.369 3.696 3.960 0.175 0.000 0.208 6 G HA3 -0.369 3.512 3.960 -0.130 0.000 0.208 6 G C -1.243 173.685 174.900 0.048 0.000 1.032 6 G CA -0.264 44.745 45.100 -0.152 0.000 0.641 6 G HN -0.029 7.723 8.290 -0.896 0.000 0.503 7 K N 2.746 123.132 120.400 -0.022 0.000 2.448 7 K HA -0.025 4.311 4.320 0.026 0.000 0.278 7 K C -0.322 176.311 176.600 0.055 0.000 1.009 7 K CA 0.557 56.853 56.287 0.015 0.000 0.995 7 K CB 0.898 33.392 32.500 -0.009 0.000 0.917 7 K HN -0.468 7.665 8.250 -0.072 0.073 0.481 8 G N 1.451 110.296 108.800 0.074 0.000 2.395 8 G HA2 0.312 4.487 3.960 0.177 0.000 0.283 8 G HA3 0.312 4.330 3.960 0.097 0.000 0.283 8 G C -1.582 173.351 174.900 0.055 0.000 1.178 8 G CA -0.667 44.495 45.100 0.104 0.000 0.837 8 G HN 0.180 8.502 8.290 0.053 0.000 0.518 9 c N -0.301 118.332 118.600 0.054 0.000 3.340 9 c HA 0.283 4.866 4.570 0.021 0.000 0.333 9 c C -2.537 171.571 174.090 0.030 0.000 1.464 9 c CA -2.338 54.007 56.329 0.026 0.000 1.337 9 c CB 2.856 45.367 42.510 0.002 0.000 1.740 9 c HN -0.125 8.155 8.230 0.084 0.000 0.450 10 N N 0.777 119.487 118.700 0.017 0.000 2.529 10 N HA 0.344 5.098 4.740 0.023 0.000 0.278 10 N C -0.698 174.820 175.510 0.014 0.000 1.146 10 N CA -1.430 51.630 53.050 0.017 0.000 0.980 10 N CB 1.273 39.766 38.487 0.010 0.000 1.124 10 N HN 0.320 8.706 8.380 0.010 0.000 0.458 11 P HA 0.051 4.480 4.420 0.016 0.000 0.218 11 P C 0.645 177.950 177.300 0.008 0.000 1.152 11 P CA 1.960 65.070 63.100 0.017 0.000 0.826 11 P CB 0.443 32.158 31.700 0.024 0.000 0.790 12 S N -4.043 111.661 115.700 0.007 0.000 2.399 12 S HA -0.239 4.233 4.470 0.004 0.000 0.231 12 S C 0.201 174.801 174.600 0.001 0.000 1.022 12 S CA 2.435 60.637 58.200 0.004 0.000 0.983 12 S CB -0.228 62.974 63.200 0.004 0.000 0.803 12 S HN -0.133 8.183 8.310 0.009 0.000 0.480 13 N N 1.399 120.098 118.700 -0.000 0.000 2.841 13 N HA 0.116 4.853 4.740 -0.005 0.000 0.257 13 N C -1.948 173.557 175.510 -0.008 0.000 1.396 13 N CA -0.326 52.722 53.050 -0.004 0.000 0.823 13 N CB 0.726 39.211 38.487 -0.002 0.000 1.162 13 N HN -0.455 7.906 8.380 0.002 0.020 0.503 14 D N 2.018 122.411 120.400 -0.012 0.000 2.455 14 D HA -0.216 4.506 4.640 -0.022 -0.095 0.265 14 D C 0.166 176.450 176.300 -0.026 0.000 1.284 14 D CA 1.479 55.465 54.000 -0.023 0.000 0.944 14 D CB -0.271 40.512 40.800 -0.029 0.000 1.121 14 D HN 0.147 8.511 8.370 -0.010 0.000 0.525 15 Q N 1.099 120.883 119.800 -0.027 0.000 2.204 15 Q HA 0.143 4.469 4.340 -0.023 0.000 0.209 15 Q C -0.890 175.087 176.000 -0.038 0.000 0.861 15 Q CA -0.465 55.323 55.803 -0.026 0.000 0.971 15 Q CB 0.707 29.435 28.738 -0.017 0.000 1.095 15 Q HN -0.146 8.109 8.270 -0.025 0.000 0.486 16 c N -1.794 116.771 118.600 -0.058 0.000 2.652 16 c HA -0.147 4.528 4.570 -0.074 -0.150 0.412 16 c C 0.818 174.868 174.090 -0.067 0.000 1.294 16 c CA 0.643 56.925 56.329 -0.080 0.000 2.127 16 c CB -0.671 41.762 42.510 -0.127 0.000 2.691 16 c HN -0.080 8.041 8.230 -0.060 0.074 0.615 17 c N 5.056 123.619 118.600 -0.062 0.000 2.634 17 c HA -0.032 4.517 4.570 -0.035 0.000 0.418 17 c C 1.342 175.399 174.090 -0.056 0.000 1.373 17 c CA 1.484 57.786 56.329 -0.046 0.000 1.756 17 c CB 1.098 43.589 42.510 -0.032 0.000 2.589 17 c HN 0.498 8.584 8.230 -0.064 0.106 0.602 18 K N 6.435 126.811 120.400 -0.040 0.000 2.487 18 K HA -0.181 4.109 4.320 -0.050 0.000 0.192 18 K C 2.030 178.614 176.600 -0.026 0.000 1.027 18 K CA 2.103 58.367 56.287 -0.037 0.000 1.054 18 K CB -0.155 32.330 32.500 -0.026 0.000 0.824 18 K HN 0.417 8.648 8.250 -0.031 0.000 0.510 19 S N 0.153 115.841 115.700 -0.020 0.000 2.368 19 S HA -0.201 4.267 4.470 -0.004 0.000 0.225 19 S C 0.762 175.364 174.600 0.003 0.000 1.030 19 S CA 2.639 60.836 58.200 -0.006 0.000 0.999 19 S CB -0.184 63.014 63.200 -0.002 0.000 0.844 19 S HN 0.005 8.237 8.310 -0.023 0.065 0.459 20 S N -0.651 115.046 115.700 -0.005 0.000 2.574 20 S HA 0.079 4.592 4.470 0.071 0.000 0.242 20 S C -1.730 172.872 174.600 0.005 0.000 0.982 20 S CA -0.884 57.338 58.200 0.037 0.000 0.977 20 S CB 0.335 63.563 63.200 0.047 0.000 0.814 20 S HN -0.357 7.936 8.310 -0.028 0.000 0.464 21 N N 0.942 119.624 118.700 -0.029 0.000 2.641 21 N HA -0.390 4.324 4.740 -0.043 0.000 0.267 21 N C -2.089 173.332 175.510 -0.149 0.000 1.087 21 N CA 1.379 54.404 53.050 -0.043 0.000 0.731 21 N CB -0.944 37.559 38.487 0.027 0.000 0.886 21 N HN -0.479 7.689 8.380 -0.023 0.198 0.547 22 L N -2.226 118.874 121.223 -0.205 0.000 2.329 22 L HA 0.776 5.075 4.340 -0.419 -0.210 0.279 22 L C -0.128 176.619 176.870 -0.205 0.000 1.014 22 L CA -1.175 53.479 54.840 -0.311 0.000 0.814 22 L CB 2.576 44.430 42.059 -0.342 0.000 1.257 22 L HN -0.805 7.335 8.230 -0.150 0.000 0.424 23 V N -4.800 114.986 119.914 -0.213 0.000 2.914 23 V HA 0.475 4.525 4.120 -0.116 0.000 0.314 23 V C -1.615 174.375 176.094 -0.173 0.000 1.084 23 V CA -2.879 59.335 62.300 -0.143 0.000 0.963 23 V CB 3.707 35.478 31.823 -0.086 0.000 1.025 23 V HN 0.585 8.616 8.190 -0.265 0.000 0.432 24 c N 4.049 122.586 118.600 -0.105 0.000 2.566 24 c HA 0.187 4.807 4.570 -0.126 -0.125 0.393 24 c C 0.919 175.012 174.090 0.005 0.000 1.309 24 c CA 0.290 56.579 56.329 -0.067 0.000 1.801 24 c CB -2.306 40.194 42.510 -0.018 0.000 2.493 24 c HN 0.192 8.634 8.230 -0.075 -0.257 0.575 25 S N 6.561 122.307 115.700 0.077 0.000 2.580 25 S HA 0.012 4.562 4.470 0.134 0.000 0.266 25 S C 0.870 175.565 174.600 0.158 0.000 1.354 25 S CA -0.028 58.288 58.200 0.194 0.000 1.008 25 S CB 1.077 64.570 63.200 0.487 0.000 0.898 25 S HN 0.402 8.689 8.310 0.038 0.046 0.555 26 R N 2.185 122.755 120.500 0.117 0.000 2.128 26 R HA -0.091 4.283 4.340 0.056 0.000 0.211 26 R C 1.177 177.496 176.300 0.031 0.000 1.067 26 R CA 2.219 58.356 56.100 0.062 0.000 1.010 26 R CB 0.092 30.416 30.300 0.040 0.000 0.922 26 R HN 0.563 8.907 8.270 0.124 0.000 0.457 27 A N -1.999 120.821 122.820 -0.000 0.000 1.943 27 A HA 0.014 4.268 4.320 -0.110 0.000 0.213 27 A C 0.894 178.346 177.584 -0.219 0.000 1.181 27 A CA 1.661 53.610 52.037 -0.147 0.000 0.653 27 A CB -0.129 18.721 19.000 -0.250 0.000 0.833 27 A HN 0.180 8.357 8.150 0.044 0.000 0.451 28 H N -3.003 116.115 119.070 0.078 0.000 2.582 28 H HA 0.080 4.590 4.556 -0.077 0.000 0.269 28 H C -1.176 174.222 175.328 0.116 0.000 0.962 28 H CA -0.406 55.647 56.048 0.008 0.000 1.230 28 H CB 0.825 30.509 29.762 -0.129 0.000 1.445 28 H HN -0.660 7.701 8.280 0.136 0.000 0.528 29 R N -1.659 119.027 120.500 0.309 0.000 3.267 29 R HA -0.340 4.292 4.340 0.174 -0.188 0.254 29 R C -2.066 174.425 176.300 0.317 0.000 0.993 29 R CA 0.556 56.792 56.100 0.226 0.000 0.670 29 R CB -1.561 28.810 30.300 0.119 0.000 1.125 29 R HN -0.166 8.190 8.270 0.296 0.093 0.434 30 W N -6.005 115.298 121.300 0.005 0.000 3.075 30 W HA 0.428 5.167 4.660 -0.064 -0.117 0.334 30 W C -2.138 174.335 176.519 -0.077 0.000 1.243 30 W CA -4.009 53.300 57.345 -0.060 0.000 1.170 30 W CB 0.504 29.904 29.460 -0.101 0.000 1.452 30 W HN -0.938 7.673 8.180 0.594 -0.075 0.572 31 c N 3.234 121.548 118.600 -0.478 0.000 2.657 31 c HA -0.057 4.389 4.570 -0.455 -0.148 0.404 31 c C -0.231 173.127 174.090 -1.221 0.000 1.369 31 c CA 1.157 57.102 56.329 -0.641 0.000 1.665 31 c CB -2.708 39.577 42.510 -0.375 0.000 2.453 31 c HN 0.444 8.548 8.230 -0.210 0.000 0.599 32 K N 4.338 124.205 120.400 -0.888 0.000 2.433 32 K HA 0.441 4.448 4.320 -0.521 0.000 0.252 32 K C -1.965 174.434 176.600 -0.336 0.000 1.015 32 K CA -1.884 54.014 56.287 -0.648 0.000 0.860 32 K CB 2.475 34.643 32.500 -0.553 0.000 1.359 32 K HN 0.542 8.386 8.250 -0.599 0.046 0.452 33 Y N -1.019 119.252 120.300 -0.048 0.000 2.289 33 Y HA 0.316 4.975 4.550 -0.091 -0.163 0.332 33 Y C 1.115 176.994 175.900 -0.035 0.000 1.324 33 Y CA -0.294 57.759 58.100 -0.078 0.000 1.478 33 Y CB 1.151 39.532 38.460 -0.132 0.000 1.378 33 Y HN 0.077 8.512 8.280 0.258 0.000 0.558 34 E N -0.560 119.732 120.200 0.152 0.000 2.373 34 E HA -0.040 4.345 4.350 0.058 0.000 0.267 34 E C 0.027 176.679 176.600 0.086 0.000 1.032 34 E CA 0.290 56.739 56.400 0.083 0.000 0.889 34 E CB 0.651 30.387 29.700 0.061 0.000 0.984 34 E HN 0.228 8.710 8.360 0.203 0.000 0.425 35 I N 0.000 120.613 120.570 0.072 0.000 0.000 35 I HA 0.000 4.217 4.170 0.079 0.000 0.000 35 I CA 0.000 61.341 61.300 0.068 0.000 0.000 35 I CB 0.000 38.043 38.000 0.072 0.000 0.000 35 I HN 0.000 8.248 8.210 0.063 0.000 0.000