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 2rlw_1_A DATA FIRST_RESID 1 DATA SEQUENCE VFHAYSARGV RNNYKSAVGP ADWVISAVRG FIHG 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 V HA 0.000 4.408 4.120 0.479 0.000 0.244 1 V C 0.000 176.392 176.094 0.497 0.000 1.182 1 V CA 0.000 62.568 62.300 0.447 0.000 1.235 1 V CB 0.000 32.065 31.823 0.403 0.000 1.184 2 F N 0.041 120.092 119.950 0.169 0.000 2.526 2 F HA 0.492 5.010 4.527 -0.015 0.000 0.379 2 F C -1.378 174.547 175.800 0.208 0.000 1.506 2 F CA 0.035 58.091 58.000 0.092 0.000 1.076 2 F CB 1.063 40.079 39.000 0.027 0.000 1.746 2 F HN 0.541 9.032 8.300 0.319 0.000 0.520 3 H N -0.086 118.930 119.070 -0.090 0.000 1.861 3 H HA -0.095 4.398 4.556 -0.106 0.000 0.121 3 H C -1.233 174.086 175.328 -0.015 0.000 0.908 3 H CA 0.622 56.572 56.048 -0.163 0.000 0.466 3 H CB 0.369 29.874 29.762 -0.430 0.000 0.372 3 H HN -0.516 7.944 8.280 0.299 0.000 0.255 4 A N -0.771 122.184 122.820 0.224 0.000 2.121 4 A HA -0.192 4.180 4.320 0.088 0.000 0.218 4 A C 0.005 177.587 177.584 -0.004 0.000 1.154 4 A CA 1.204 53.305 52.037 0.106 0.000 0.679 4 A CB -0.390 18.660 19.000 0.084 0.000 0.795 4 A HN -0.228 8.086 8.150 0.273 0.000 0.458 5 Y N -2.294 117.989 120.300 -0.029 0.000 2.220 5 Y HA -0.121 4.425 4.550 -0.007 0.000 0.347 5 Y C -0.597 175.270 175.900 -0.056 0.000 1.311 5 Y CA -0.162 57.925 58.100 -0.021 0.000 1.593 5 Y CB 0.916 39.382 38.460 0.010 0.000 1.419 5 Y HN -0.525 7.984 8.280 0.457 0.045 0.614 6 S N -0.471 115.319 115.700 0.150 0.000 2.461 6 S HA 0.239 4.728 4.470 0.031 0.000 0.216 6 S C -0.657 173.993 174.600 0.084 0.000 1.201 6 S CA -0.867 57.370 58.200 0.063 0.000 1.171 6 S CB 1.139 64.347 63.200 0.014 0.000 1.169 6 S HN 0.295 8.739 8.310 0.224 0.000 0.456 7 A N 6.924 129.787 122.820 0.072 0.000 1.978 7 A HA -0.242 4.127 4.320 0.082 0.000 0.220 7 A C 1.657 179.277 177.584 0.060 0.000 1.170 7 A CA 2.923 54.999 52.037 0.065 0.000 0.636 7 A CB -0.276 18.748 19.000 0.039 0.000 0.810 7 A HN 0.678 8.861 8.150 0.056 0.000 0.448 8 R N -2.684 117.841 120.500 0.042 0.000 2.285 8 R HA -0.208 4.159 4.340 0.045 0.000 0.213 8 R C 1.136 177.461 176.300 0.041 0.000 1.068 8 R CA 2.239 58.362 56.100 0.037 0.000 1.004 8 R CB -0.480 29.831 30.300 0.019 0.000 0.873 8 R HN 0.432 8.711 8.270 0.030 0.009 0.467 9 G N -3.222 105.606 108.800 0.047 0.000 2.724 9 G HA2 0.175 4.154 3.960 0.032 0.000 0.205 9 G HA3 0.175 4.155 3.960 0.033 0.000 0.205 9 G C 0.018 174.958 174.900 0.066 0.000 1.112 9 G CA 0.443 45.569 45.100 0.043 0.000 0.793 9 G HN -0.125 7.986 8.290 0.052 0.211 0.526 10 V N 3.073 123.041 119.914 0.089 0.000 2.307 10 V HA -0.506 3.676 4.120 0.103 0.000 0.245 10 V C 1.221 177.402 176.094 0.145 0.000 1.045 10 V CA 3.362 65.728 62.300 0.110 0.000 1.024 10 V CB 0.270 32.164 31.823 0.118 0.000 0.651 10 V HN -0.028 8.124 8.190 0.089 0.091 0.449 11 R N -2.503 118.095 120.500 0.164 0.000 2.075 11 R HA -0.314 4.271 4.340 0.407 0.000 0.232 11 R C 1.595 178.044 176.300 0.248 0.000 1.126 11 R CA 3.606 59.895 56.100 0.316 0.000 0.963 11 R CB -0.963 29.497 30.300 0.267 0.000 0.858 11 R HN 0.021 8.366 8.270 0.125 0.000 0.435 12 N N -2.404 116.358 118.700 0.103 0.000 2.348 12 N HA -0.233 4.487 4.740 -0.032 0.000 0.185 12 N C 0.431 175.933 175.510 -0.014 0.000 1.019 12 N CA 2.709 55.766 53.050 0.011 0.000 0.880 12 N CB -0.396 38.098 38.487 0.013 0.000 0.965 12 N HN 0.010 8.448 8.380 0.096 0.000 0.437 13 N N -2.624 116.104 118.700 0.047 0.000 2.392 13 N HA -0.036 4.710 4.740 0.011 0.000 0.177 13 N C 0.738 176.289 175.510 0.068 0.000 1.066 13 N CA 1.430 54.507 53.050 0.043 0.000 0.895 13 N CB 1.318 39.843 38.487 0.065 0.000 0.988 13 N HN -0.524 7.738 8.380 0.093 0.173 0.457 14 Y N 1.317 121.626 120.300 0.016 0.000 2.269 14 Y HA -0.213 4.345 4.550 0.013 0.000 0.294 14 Y C 0.445 176.351 175.900 0.010 0.000 1.120 14 Y CA 2.473 60.580 58.100 0.013 0.000 1.159 14 Y CB 0.102 38.568 38.460 0.010 0.000 1.024 14 Y HN -0.025 8.183 8.280 0.221 0.205 0.532 15 K N -1.255 118.491 120.400 -1.090 0.000 2.360 15 K HA -0.429 3.088 4.320 -1.338 0.000 0.201 15 K C 2.374 178.759 176.600 -0.358 0.000 1.046 15 K CA 2.912 58.608 56.287 -0.984 0.000 0.940 15 K CB -1.087 30.973 32.500 -0.733 0.000 0.748 15 K HN -0.100 7.626 8.250 -0.873 0.000 0.465 16 S N -0.251 115.328 115.700 -0.202 0.000 2.345 16 S HA -0.192 4.230 4.470 -0.080 0.000 0.219 16 S C 1.834 176.419 174.600 -0.026 0.000 1.031 16 S CA 2.276 60.430 58.200 -0.078 0.000 0.984 16 S CB -0.458 62.722 63.200 -0.033 0.000 0.874 16 S HN -0.200 7.839 8.310 -0.186 0.159 0.451 17 A N 2.192 125.015 122.820 0.006 0.000 2.178 17 A HA -0.127 4.224 4.320 0.052 0.000 0.218 17 A C 1.975 179.578 177.584 0.031 0.000 1.157 17 A CA 2.410 54.474 52.037 0.045 0.000 0.689 17 A CB -1.034 18.011 19.000 0.076 0.000 0.787 17 A HN -0.414 7.675 8.150 0.014 0.069 0.465 18 V N -2.340 117.575 119.914 0.001 0.000 2.591 18 V HA -0.374 3.765 4.120 0.032 0.000 0.249 18 V C 1.607 177.699 176.094 -0.004 0.000 1.053 18 V CA 3.955 66.256 62.300 0.003 0.000 1.068 18 V CB -0.477 31.327 31.823 -0.031 0.000 0.689 18 V HN -0.472 7.577 8.190 -0.057 0.107 0.462 19 G N -0.662 108.136 108.800 -0.003 0.000 2.514 19 G HA2 -0.126 3.845 3.960 0.018 0.000 0.217 19 G HA3 -0.126 3.852 3.960 0.030 0.000 0.217 19 G C -0.622 174.330 174.900 0.087 0.000 1.198 19 G CA 3.075 48.193 45.100 0.030 0.000 0.780 19 G HN -0.028 8.125 8.290 -0.022 0.124 0.565 20 P HA -0.006 4.697 4.420 0.472 0.000 0.222 20 P C 0.261 177.530 177.300 -0.053 0.000 1.153 20 P CA 1.114 64.400 63.100 0.311 0.000 0.798 20 P CB -0.597 31.353 31.700 0.417 0.000 0.796 21 A N -1.775 120.979 122.820 -0.110 0.000 2.084 21 A HA -0.315 3.772 4.320 -0.389 0.000 0.221 21 A C 1.735 179.183 177.584 -0.227 0.000 1.161 21 A CA 3.062 54.962 52.037 -0.229 0.000 0.653 21 A CB -0.923 18.022 19.000 -0.093 0.000 0.802 21 A HN -0.192 7.831 8.150 -0.024 0.112 0.457 22 D N -1.470 118.880 120.400 -0.084 0.000 2.183 22 D HA -0.154 4.466 4.640 -0.033 0.000 0.203 22 D C 1.662 177.978 176.300 0.027 0.000 0.969 22 D CA 3.499 57.490 54.000 -0.014 0.000 0.842 22 D CB 0.399 41.229 40.800 0.050 0.000 0.957 22 D HN -0.583 7.635 8.370 -0.019 0.141 0.484 23 W N 0.029 121.343 121.300 0.024 0.000 2.408 23 W HA -0.216 4.461 4.660 0.029 0.000 0.311 23 W C 1.544 178.079 176.519 0.026 0.000 1.190 23 W CA 2.212 59.572 57.345 0.024 0.000 1.321 23 W CB -0.464 29.006 29.460 0.017 0.000 1.143 23 W HN 0.053 8.171 8.180 0.131 0.140 0.501 24 V N 2.595 121.594 119.914 -1.524 0.000 2.255 24 V HA -0.560 2.182 4.120 -2.296 0.000 0.247 24 V C 2.104 177.874 176.094 -0.540 0.000 1.051 24 V CA 4.638 65.931 62.300 -1.677 0.000 1.018 24 V CB -0.187 30.676 31.823 -1.599 0.000 0.641 24 V HN -0.148 6.827 8.190 -2.025 0.000 0.445 25 I N -1.919 118.437 120.570 -0.357 0.000 2.361 25 I HA -0.465 3.623 4.170 -0.136 0.000 0.251 25 I C 1.208 177.304 176.117 -0.035 0.000 1.133 25 I CA 3.296 64.508 61.300 -0.147 0.000 1.413 25 I CB -0.130 37.806 38.000 -0.106 0.000 1.073 25 I HN 0.330 8.178 8.210 -0.405 0.119 0.424 26 S N 0.319 116.022 115.700 0.005 0.000 2.383 26 S HA -0.312 4.211 4.470 0.089 0.000 0.227 26 S C 2.204 176.894 174.600 0.150 0.000 1.026 26 S CA 3.582 61.843 58.200 0.101 0.000 0.981 26 S CB -0.248 63.041 63.200 0.148 0.000 0.818 26 S HN 0.059 8.125 8.310 -0.031 0.225 0.472 27 A N 1.792 124.714 122.820 0.170 0.000 1.968 27 A HA -0.172 4.281 4.320 0.222 0.000 0.217 27 A C 2.098 179.779 177.584 0.162 0.000 1.169 27 A CA 2.887 55.050 52.037 0.210 0.000 0.638 27 A CB -0.703 18.501 19.000 0.340 0.000 0.812 27 A HN 0.453 8.482 8.150 0.136 0.202 0.446 28 V N -0.489 119.483 119.914 0.095 0.000 2.270 28 V HA -0.539 3.673 4.120 0.153 0.000 0.245 28 V C 1.891 178.109 176.094 0.208 0.000 1.043 28 V CA 5.114 67.492 62.300 0.131 0.000 1.014 28 V CB -0.133 31.711 31.823 0.035 0.000 0.645 28 V HN -0.329 7.763 8.190 0.029 0.115 0.447 29 R N -1.706 118.877 120.500 0.139 0.000 2.148 29 R HA -0.199 4.216 4.340 0.124 0.000 0.223 29 R C 2.475 178.898 176.300 0.205 0.000 1.088 29 R CA 3.153 59.339 56.100 0.143 0.000 0.985 29 R CB -0.897 29.470 30.300 0.112 0.000 0.880 29 R HN 0.284 8.615 8.270 0.101 0.000 0.451 30 G N -1.060 107.859 108.800 0.199 0.000 2.403 30 G HA2 -0.206 4.097 3.960 0.572 0.000 0.216 30 G HA3 -0.206 3.940 3.960 0.224 -0.052 0.216 30 G C 0.263 174.952 174.900 -0.353 0.000 1.154 30 G CA 1.307 46.516 45.100 0.181 0.000 0.784 30 G HN 0.289 8.469 8.290 0.182 0.220 0.538 31 F N 1.348 121.173 119.950 -0.209 0.000 2.367 31 F HA -0.106 4.245 4.527 -0.293 0.000 0.298 31 F C 0.851 176.526 175.800 -0.208 0.000 1.094 31 F CA 1.029 58.896 58.000 -0.221 0.000 1.409 31 F CB 0.752 39.703 39.000 -0.082 0.000 1.064 31 F HN -0.449 7.811 8.300 0.247 0.188 0.528 32 I N -0.566 119.749 120.570 -0.425 0.000 2.208 32 I HA -0.540 3.151 4.170 -0.797 0.000 0.245 32 I C 1.055 176.957 176.117 -0.358 0.000 1.097 32 I CA 2.914 63.942 61.300 -0.453 0.000 1.363 32 I CB 0.297 38.246 38.000 -0.086 0.000 1.051 32 I HN -0.331 7.753 8.210 -0.027 0.110 0.413 33 H N -2.558 116.406 119.070 -0.177 0.000 2.548 33 H HA 0.058 4.542 4.556 -0.120 0.000 0.268 33 H C 0.968 176.220 175.328 -0.127 0.000 0.975 33 H CA -0.375 55.602 56.048 -0.119 0.000 1.195 33 H CB -0.667 29.063 29.762 -0.054 0.000 1.397 33 H HN -0.457 7.662 8.280 -0.270 -0.000 0.572 34 G N 0.000 108.465 108.800 -0.558 0.000 5.446 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.804 3.960 -0.332 -0.044 0.244 34 G CA 0.000 44.899 45.100 -0.335 0.000 0.502 34 G HN 0.000 7.704 8.290 -0.756 0.133 0.925