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 1ryg_13_A DATA FIRST_RESID 1 DATA SEQUENCE EcLGFGKGcN PSNDQccKSS NLVcSRKHAW 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 4.354 4.350 0.007 0.000 0.291 1 E C 0.000 176.604 176.600 0.007 0.000 1.382 1 E CA 0.000 56.404 56.400 0.007 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 c N 0.322 118.926 118.600 0.007 0.000 2.403 2 c HA 0.489 5.211 4.570 0.005 -0.149 0.361 2 c C -0.545 173.550 174.090 0.008 0.000 1.274 2 c CA -1.554 54.779 56.329 0.006 0.000 2.433 2 c CB 1.264 43.777 42.510 0.006 0.000 2.323 2 c HN 0.250 8.484 8.230 0.007 0.000 0.614 3 L N 1.330 122.556 121.223 0.005 0.000 2.344 3 L HA 0.342 4.686 4.340 0.008 0.000 0.272 3 L C 0.495 177.368 176.870 0.005 0.000 1.035 3 L CA -0.653 54.189 54.840 0.002 0.000 0.807 3 L CB 2.191 44.246 42.059 -0.007 0.000 1.237 3 L HN 0.234 8.515 8.230 0.002 -0.050 0.442 4 G N 0.565 109.371 108.800 0.010 0.000 2.666 4 G HA2 -0.099 3.889 3.960 0.048 0.000 0.207 4 G HA3 -0.099 3.889 3.960 0.048 0.000 0.207 4 G C -1.482 173.447 174.900 0.049 0.000 1.481 4 G CA -0.502 44.623 45.100 0.040 0.000 1.071 4 G HN 0.022 8.317 8.290 0.008 0.000 0.572 5 F N 1.605 121.488 119.950 -0.112 0.000 2.410 5 F HA -0.138 4.251 4.527 -0.230 0.000 0.348 5 F C 0.641 176.256 175.800 -0.309 0.000 1.106 5 F CA 0.070 57.950 58.000 -0.201 0.000 1.163 5 F CB 1.114 40.031 39.000 -0.139 0.000 1.129 5 F HN -0.287 8.129 8.300 0.194 0.000 0.516 6 G N 7.665 115.690 108.800 -1.291 0.000 2.289 6 G HA2 -0.329 1.926 3.960 -3.040 0.000 0.280 6 G HA3 -0.329 2.953 3.960 -1.130 0.000 0.280 6 G C -1.408 173.286 174.900 -0.343 0.000 1.089 6 G CA 0.181 44.403 45.100 -1.464 0.000 0.939 6 G HN -0.001 7.313 8.290 -1.473 0.091 0.499 7 K N -0.334 119.908 120.400 -0.263 0.000 2.376 7 K HA 0.173 4.545 4.320 0.088 0.000 0.257 7 K C 0.120 176.785 176.600 0.109 0.000 0.939 7 K CA -1.864 54.429 56.287 0.010 0.000 0.809 7 K CB 2.440 34.922 32.500 -0.031 0.000 1.121 7 K HN -0.383 7.641 8.250 -0.468 -0.055 0.425 8 G N 2.431 111.343 108.800 0.187 0.000 2.225 8 G HA2 -0.218 4.106 3.960 0.283 0.000 0.245 8 G HA3 -0.218 3.826 3.960 0.140 0.000 0.245 8 G C -0.725 174.240 174.900 0.107 0.000 1.249 8 G CA 0.710 45.920 45.100 0.183 0.000 0.919 8 G HN 0.380 8.778 8.290 0.179 0.000 0.486 9 c N -0.637 118.028 118.600 0.108 0.000 3.340 9 c HA 0.277 4.876 4.570 0.048 0.000 0.333 9 c C -2.582 171.543 174.090 0.059 0.000 1.464 9 c CA -2.624 53.742 56.329 0.062 0.000 1.337 9 c CB 3.358 45.892 42.510 0.039 0.000 1.740 9 c HN -0.045 8.159 8.230 0.153 0.118 0.450 10 N N -0.322 118.402 118.700 0.039 0.000 2.422 10 N HA 0.232 4.994 4.740 0.036 0.000 0.266 10 N C -0.325 175.203 175.510 0.030 0.000 1.007 10 N CA -3.026 50.043 53.050 0.032 0.000 0.941 10 N CB 1.287 39.787 38.487 0.022 0.000 1.115 10 N HN -0.017 8.382 8.380 0.031 0.000 0.492 11 P HA 0.027 4.466 4.420 0.031 0.000 0.216 11 P C 1.033 178.343 177.300 0.016 0.000 1.153 11 P CA 1.712 64.830 63.100 0.028 0.000 0.844 11 P CB 0.873 32.592 31.700 0.031 0.000 0.787 12 S N -0.101 115.607 115.700 0.013 0.000 2.383 12 S HA -0.256 4.218 4.470 0.006 0.000 0.229 12 S C -0.531 174.073 174.600 0.007 0.000 1.030 12 S CA 2.739 60.944 58.200 0.008 0.000 1.002 12 S CB 0.051 63.255 63.200 0.007 0.000 0.829 12 S HN -0.386 8.078 8.310 0.015 -0.146 0.467 13 N N -1.206 117.499 118.700 0.008 0.000 2.727 13 N HA 0.049 4.792 4.740 0.004 0.000 0.252 13 N C -1.618 173.896 175.510 0.007 0.000 1.283 13 N CA -0.836 52.218 53.050 0.006 0.000 0.782 13 N CB 0.920 39.410 38.487 0.006 0.000 1.199 13 N HN -0.487 7.884 8.380 0.011 0.015 0.520 14 D N 3.193 123.596 120.400 0.005 0.000 2.583 14 D HA -0.225 4.540 4.640 0.008 -0.121 0.232 14 D C -0.160 176.141 176.300 0.002 0.000 1.128 14 D CA 0.951 54.953 54.000 0.003 0.000 0.859 14 D CB 0.298 41.096 40.800 -0.003 0.000 1.169 14 D HN -0.074 8.298 8.370 0.004 0.000 0.481 15 Q N -2.243 117.558 119.800 0.003 0.000 2.106 15 Q HA 0.200 4.541 4.340 0.001 0.000 0.273 15 Q C -1.131 174.869 176.000 -0.000 0.000 0.853 15 Q CA -1.073 54.731 55.803 0.002 0.000 1.118 15 Q CB 0.178 28.920 28.738 0.007 0.000 1.240 15 Q HN 0.194 8.466 8.270 0.005 0.000 0.445 16 c N -0.308 118.288 118.600 -0.006 0.000 2.403 16 c HA 0.390 5.034 4.570 -0.007 -0.079 0.361 16 c C -0.019 174.068 174.090 -0.004 0.000 1.274 16 c CA -0.427 55.897 56.329 -0.009 0.000 2.433 16 c CB 1.215 43.712 42.510 -0.023 0.000 2.323 16 c HN -0.401 7.824 8.230 -0.008 0.000 0.614 17 c N 4.462 123.064 118.600 0.002 0.000 2.651 17 c HA -0.082 4.489 4.570 0.003 0.000 0.410 17 c C 0.734 174.826 174.090 0.003 0.000 1.372 17 c CA 1.370 57.702 56.329 0.005 0.000 1.707 17 c CB -0.086 42.431 42.510 0.012 0.000 2.501 17 c HN 0.224 8.456 8.230 0.004 0.000 0.598 18 K N 6.045 126.444 120.400 -0.002 0.000 2.487 18 K HA -0.125 4.187 4.320 -0.013 0.000 0.192 18 K C 1.634 178.232 176.600 -0.003 0.000 1.027 18 K CA 1.846 58.129 56.287 -0.007 0.000 1.054 18 K CB 0.075 32.569 32.500 -0.010 0.000 0.824 18 K HN 0.469 8.718 8.250 -0.002 0.000 0.510 19 S N -1.180 114.521 115.700 0.003 0.000 2.382 19 S HA -0.195 4.276 4.470 0.002 0.000 0.228 19 S C 1.182 175.787 174.600 0.009 0.000 1.027 19 S CA 2.732 60.934 58.200 0.004 0.000 0.991 19 S CB -0.454 62.749 63.200 0.004 0.000 0.823 19 S HN 0.156 8.393 8.310 0.004 0.075 0.469 20 S N 0.382 116.092 115.700 0.017 0.000 2.572 20 S HA 0.105 4.593 4.470 0.030 0.000 0.228 20 S C -1.589 173.041 174.600 0.049 0.000 0.963 20 S CA -0.241 57.980 58.200 0.035 0.000 0.939 20 S CB 0.337 63.558 63.200 0.035 0.000 0.804 20 S HN -0.502 7.806 8.310 0.017 0.013 0.480 21 N N 0.863 119.565 118.700 0.003 0.000 2.681 21 N HA -0.421 4.285 4.740 -0.057 0.000 0.259 21 N C -1.647 173.786 175.510 -0.128 0.000 1.066 21 N CA 0.924 53.939 53.050 -0.058 0.000 0.717 21 N CB -0.900 37.554 38.487 -0.055 0.000 0.885 21 N HN -0.484 7.695 8.380 0.001 0.202 0.547 22 L N -3.008 118.177 121.223 -0.062 0.000 2.334 22 L HA 0.256 4.529 4.340 -0.111 0.000 0.272 22 L C -1.425 175.399 176.870 -0.075 0.000 1.020 22 L CA -1.025 53.783 54.840 -0.054 0.000 0.812 22 L CB 3.063 45.154 42.059 0.054 0.000 1.264 22 L HN -0.622 7.590 8.230 -0.030 0.000 0.439 23 V N -4.008 115.856 119.914 -0.083 0.000 2.914 23 V HA 0.473 4.564 4.120 -0.048 0.000 0.314 23 V C -1.845 174.225 176.094 -0.041 0.000 1.084 23 V CA -3.156 59.109 62.300 -0.058 0.000 0.963 23 V CB 3.002 34.788 31.823 -0.061 0.000 1.025 23 V HN -0.017 8.121 8.190 -0.087 0.000 0.432 24 c N 5.739 124.332 118.600 -0.011 0.000 2.322 24 c HA 0.212 4.949 4.570 0.002 -0.166 0.343 24 c C 0.774 174.912 174.090 0.079 0.000 1.190 24 c CA -1.039 55.305 56.329 0.024 0.000 1.704 24 c CB -1.824 40.703 42.510 0.028 0.000 2.293 24 c HN 0.646 8.871 8.230 -0.009 0.000 0.523 25 S N 8.184 123.981 115.700 0.160 0.000 2.573 25 S HA -0.137 4.420 4.470 0.145 0.000 0.277 25 S C -0.011 174.679 174.600 0.150 0.000 1.346 25 S CA 0.965 59.292 58.200 0.211 0.000 1.034 25 S CB 1.016 64.485 63.200 0.448 0.000 0.879 25 S HN 0.460 8.871 8.310 0.168 0.000 0.528 26 R N 3.259 123.799 120.500 0.067 0.000 2.087 26 R HA -0.102 4.258 4.340 0.033 0.000 0.216 26 R C 1.667 177.941 176.300 -0.043 0.000 1.114 26 R CA 2.183 58.293 56.100 0.016 0.000 1.002 26 R CB -0.037 30.262 30.300 -0.003 0.000 0.903 26 R HN 0.487 8.790 8.270 0.055 0.000 0.445 27 K N -0.898 119.418 120.400 -0.140 0.000 2.097 27 K HA -0.222 3.984 4.320 -0.191 0.000 0.205 27 K C 1.004 177.391 176.600 -0.355 0.000 1.050 27 K CA 2.345 58.457 56.287 -0.292 0.000 0.938 27 K CB -0.165 32.059 32.500 -0.460 0.000 0.718 27 K HN 0.107 8.283 8.250 -0.123 0.000 0.442 28 H N -4.145 114.910 119.070 -0.025 0.000 2.547 28 H HA 0.033 4.421 4.556 -0.280 0.000 0.272 28 H C -0.622 174.650 175.328 -0.094 0.000 0.971 28 H CA -0.318 55.618 56.048 -0.186 0.000 1.245 28 H CB 0.363 29.971 29.762 -0.256 0.000 1.440 28 H HN -0.264 7.887 8.280 -0.196 0.012 0.540 29 A N -1.926 120.988 122.820 0.158 0.000 2.822 29 A HA -0.263 4.226 4.320 0.127 -0.093 0.287 29 A C -1.194 176.559 177.584 0.282 0.000 1.479 29 A CA 0.962 53.089 52.037 0.151 0.000 0.779 29 A CB -1.827 17.208 19.000 0.057 0.000 1.022 29 A HN -0.317 7.739 8.150 0.144 0.180 0.532 30 W N -6.715 114.600 121.300 0.025 0.000 3.018 30 W HA 0.370 5.128 4.660 -0.021 -0.111 0.352 30 W C -2.263 174.230 176.519 -0.043 0.000 1.230 30 W CA -4.301 53.032 57.345 -0.021 0.000 1.162 30 W CB 0.393 29.825 29.460 -0.046 0.000 1.483 30 W HN -0.990 7.592 8.180 0.694 0.015 0.584 31 c N 2.388 120.761 118.600 -0.377 0.000 2.576 31 c HA 0.163 4.743 4.570 -0.260 -0.165 0.401 31 c C -1.184 172.282 174.090 -1.040 0.000 1.314 31 c CA 0.237 56.263 56.329 -0.505 0.000 1.855 31 c CB -1.080 41.225 42.510 -0.341 0.000 2.537 31 c HN 0.502 8.531 8.230 -0.241 0.057 0.578 32 K N 6.304 126.368 120.400 -0.560 0.000 2.556 32 K HA 0.215 3.986 4.320 -0.915 0.000 0.274 32 K C -2.496 174.147 176.600 0.072 0.000 0.966 32 K CA -1.516 54.502 56.287 -0.448 0.000 0.865 32 K CB 4.699 37.072 32.500 -0.210 0.000 1.444 32 K HN 0.641 8.726 8.250 -0.275 0.000 0.433 33 Y N 2.638 123.081 120.300 0.238 0.000 2.359 33 Y HA -0.056 4.581 4.550 0.144 0.000 0.334 33 Y C 0.114 176.083 175.900 0.115 0.000 1.058 33 Y CA 0.589 58.802 58.100 0.188 0.000 1.244 33 Y CB 0.995 39.569 38.460 0.192 0.000 1.187 33 Y HN 0.287 8.921 8.280 0.589 0.000 0.510 34 E N 5.844 125.992 120.200 -0.087 0.000 2.404 34 E HA -0.082 4.314 4.350 0.077 0.000 0.261 34 E C -0.649 176.033 176.600 0.137 0.000 1.074 34 E CA 0.109 56.521 56.400 0.021 0.000 0.917 34 E CB 0.297 29.951 29.700 -0.077 0.000 0.965 34 E HN 0.052 8.179 8.360 -0.388 0.000 0.433 35 I N 0.000 120.647 120.570 0.128 0.000 0.000 35 I HA 0.000 4.278 4.170 0.180 0.000 0.000 35 I CA 0.000 61.382 61.300 0.136 0.000 0.000 35 I CB 0.000 38.077 38.000 0.129 0.000 0.000 35 I HN 0.000 8.273 8.210 0.105 0.000 0.000