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 1wr7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPGIQSFLP PGWEMRIAPN GRPFFIDHNT KTTTWEDPRL K 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 3.972 3.960 0.021 0.000 0.244 1 G C 0.000 174.910 174.900 0.016 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 S N 3.654 119.362 115.700 0.013 0.000 2.368 2 S HA -0.290 4.186 4.470 0.010 0.000 0.226 2 S C -0.637 173.969 174.600 0.011 0.000 1.044 2 S CA 2.611 60.818 58.200 0.011 0.000 1.062 2 S CB -0.925 62.280 63.200 0.009 0.000 0.931 2 S HN 0.439 8.756 8.310 0.012 0.000 0.440 3 P HA -0.057 4.368 4.420 0.008 0.000 0.223 3 P C -0.028 177.280 177.300 0.012 0.000 1.144 3 P CA -0.078 63.029 63.100 0.011 0.000 0.783 3 P CB 0.074 31.782 31.700 0.012 0.000 0.771 4 G N -1.129 107.681 108.800 0.016 0.000 2.141 4 G HA2 -0.237 3.734 3.960 0.018 0.000 0.231 4 G HA3 -0.237 3.731 3.960 0.013 0.000 0.231 4 G C -0.583 174.331 174.900 0.023 0.000 0.984 4 G CA -0.081 45.029 45.100 0.017 0.000 0.660 4 G HN -0.089 8.029 8.290 0.017 0.182 0.525 5 I N -2.594 117.993 120.570 0.028 0.000 2.471 5 I HA -0.093 4.099 4.170 0.036 0.000 0.294 5 I C -0.757 175.392 176.117 0.052 0.000 1.123 5 I CA -0.334 60.989 61.300 0.038 0.000 1.336 5 I CB -0.806 37.218 38.000 0.039 0.000 1.430 5 I HN -0.659 7.518 8.210 0.025 0.048 0.533 6 Q N 8.151 127.987 119.800 0.061 0.000 2.262 6 Q HA -0.070 4.320 4.340 0.082 0.000 0.272 6 Q C 0.346 176.426 176.000 0.133 0.000 1.076 6 Q CA -0.108 55.750 55.803 0.092 0.000 0.905 6 Q CB 0.002 28.794 28.738 0.092 0.000 1.182 6 Q HN 0.145 8.444 8.270 0.049 0.000 0.390 7 S N 7.529 123.298 115.700 0.114 0.000 4.120 7 S HA -0.055 4.476 4.470 0.100 0.000 0.215 7 S C -0.957 173.716 174.600 0.123 0.000 1.347 7 S CA -0.087 58.171 58.200 0.098 0.000 0.889 7 S CB -1.097 62.129 63.200 0.043 0.000 1.585 7 S HN 0.501 8.865 8.310 0.090 0.000 0.447 8 F N 3.756 123.704 119.950 -0.003 0.000 2.084 8 F HA -0.078 4.432 4.527 -0.028 0.000 0.283 8 F C -0.613 175.141 175.800 -0.078 0.000 1.141 8 F CA 2.784 60.770 58.000 -0.022 0.000 1.146 8 F CB 1.013 40.023 39.000 0.016 0.000 1.035 8 F HN -0.151 8.274 8.300 0.307 0.059 0.485 9 L N -5.722 115.591 121.223 0.150 0.000 2.347 9 L HA 0.414 4.634 4.340 -0.199 0.000 0.268 9 L C -2.063 174.832 176.870 0.043 0.000 1.019 9 L CA -2.320 52.488 54.840 -0.054 0.000 0.806 9 L CB -1.035 40.945 42.059 -0.131 0.000 1.339 9 L HN -0.336 8.085 8.230 0.319 0.000 0.463 10 P HA 0.089 4.571 4.420 0.102 0.000 0.266 10 P C -1.363 176.085 177.300 0.247 0.000 1.193 10 P CA -0.732 62.469 63.100 0.169 0.000 0.770 10 P CB -0.524 31.340 31.700 0.273 0.000 0.836 11 P HA -0.078 4.429 4.420 0.145 0.000 0.250 11 P C -0.492 176.900 177.300 0.153 0.000 1.239 11 P CA 1.102 64.288 63.100 0.144 0.000 0.756 11 P CB -0.122 31.633 31.700 0.092 0.000 1.013 12 G N -4.172 104.749 108.800 0.203 0.000 3.192 12 G HA2 0.107 4.137 3.960 0.116 0.000 0.239 12 G HA3 0.107 4.109 3.960 0.069 0.000 0.239 12 G C -1.880 173.068 174.900 0.079 0.000 1.084 12 G CA -0.157 45.018 45.100 0.126 0.000 0.784 12 G HN -0.138 8.190 8.290 0.282 0.131 0.540 13 W N 0.047 121.406 121.300 0.098 0.000 2.391 13 W HA 0.358 5.162 4.660 0.038 -0.121 0.311 13 W C -1.136 175.453 176.519 0.117 0.000 1.087 13 W CA -0.703 56.691 57.345 0.081 0.000 1.209 13 W CB 1.490 30.982 29.460 0.054 0.000 1.273 13 W HN -0.022 8.259 8.180 0.443 0.165 0.482 14 E N 4.771 125.123 120.200 0.253 0.000 2.114 14 E HA 0.411 4.878 4.350 0.195 0.000 0.266 14 E C -1.090 175.557 176.600 0.079 0.000 0.896 14 E CA -1.678 54.825 56.400 0.171 0.000 0.750 14 E CB 2.726 32.541 29.700 0.191 0.000 1.121 14 E HN 0.852 9.155 8.360 0.086 0.109 0.413 15 M N 5.775 125.437 119.600 0.105 0.000 2.105 15 M HA 0.406 4.937 4.480 -0.246 -0.199 0.350 15 M C -0.439 175.652 176.300 -0.348 0.000 1.308 15 M CA 0.195 55.432 55.300 -0.106 0.000 1.108 15 M CB 0.118 32.778 32.600 0.100 0.000 1.622 15 M HN 0.524 8.909 8.290 0.160 0.000 0.468 16 R N 4.296 124.358 120.500 -0.730 0.000 2.589 16 R HA 0.399 4.515 4.340 -0.373 0.000 0.293 16 R C -1.446 174.510 176.300 -0.573 0.000 0.963 16 R CA -1.702 53.991 56.100 -0.678 0.000 0.905 16 R CB 2.962 32.760 30.300 -0.837 0.000 1.144 16 R HN 0.840 8.362 8.270 -1.084 0.098 0.459 17 I N 3.027 123.469 120.570 -0.213 0.000 2.281 17 I HA 0.075 4.359 4.170 -0.014 -0.123 0.293 17 I C -0.032 176.169 176.117 0.139 0.000 1.085 17 I CA -2.242 59.042 61.300 -0.027 0.000 1.257 17 I CB -2.024 35.964 38.000 -0.019 0.000 1.430 17 I HN 0.493 8.600 8.210 -0.172 0.000 0.489 18 A N 8.401 131.441 122.820 0.366 0.000 2.466 18 A HA 0.120 4.676 4.320 0.395 0.000 0.238 18 A C -0.688 177.026 177.584 0.217 0.000 1.074 18 A CA -1.058 51.218 52.037 0.398 0.000 0.774 18 A CB -0.476 18.838 19.000 0.525 0.000 1.015 18 A HN -0.053 8.382 8.150 0.476 0.000 0.498 19 P HA -0.199 4.267 4.420 0.077 0.000 0.223 19 P C -0.261 177.085 177.300 0.076 0.000 1.144 19 P CA 1.922 65.077 63.100 0.093 0.000 0.783 19 P CB -0.087 31.656 31.700 0.072 0.000 0.771 20 N N -3.313 115.445 118.700 0.098 0.000 2.289 20 N HA -0.135 4.614 4.740 0.014 0.000 0.184 20 N C 1.018 176.547 175.510 0.032 0.000 1.016 20 N CA 0.587 53.662 53.050 0.041 0.000 0.872 20 N CB -0.205 38.283 38.487 0.002 0.000 0.973 20 N HN -0.040 8.369 8.380 0.153 0.063 0.433 21 G N -3.789 105.055 108.800 0.072 0.000 2.179 21 G HA2 -0.356 3.636 3.960 0.053 0.000 0.220 21 G HA3 -0.356 3.621 3.960 0.029 0.000 0.220 21 G C -1.098 173.844 174.900 0.070 0.000 0.990 21 G CA -0.101 45.031 45.100 0.054 0.000 0.646 21 G HN 0.142 8.331 8.290 0.112 0.169 0.517 22 R N -0.382 120.193 120.500 0.125 0.000 2.338 22 R HA 0.477 4.879 4.340 0.103 0.000 0.317 22 R C -2.697 173.759 176.300 0.259 0.000 0.968 22 R CA -3.644 52.556 56.100 0.167 0.000 0.849 22 R CB 0.078 30.452 30.300 0.123 0.000 1.128 22 R HN -0.343 7.966 8.270 0.158 0.056 0.448 23 P HA -0.035 4.442 4.420 -0.162 -0.155 0.262 23 P C -1.301 175.865 177.300 -0.225 0.000 1.199 23 P CA 0.234 63.258 63.100 -0.128 0.000 0.763 23 P CB -0.267 31.317 31.700 -0.194 0.000 0.790 24 F N 2.124 121.825 119.950 -0.415 0.000 2.520 24 F HA 0.436 4.709 4.527 -0.530 -0.063 0.322 24 F C -2.676 172.781 175.800 -0.571 0.000 1.103 24 F CA -2.664 55.010 58.000 -0.544 0.000 0.926 24 F CB 2.888 41.470 39.000 -0.696 0.000 1.154 24 F HN 0.822 8.722 8.300 -0.477 0.113 0.453 25 F N 1.978 122.007 119.950 0.132 0.000 2.361 25 F HA 0.395 5.115 4.527 0.031 -0.175 0.364 25 F C -1.105 174.831 175.800 0.226 0.000 1.120 25 F CA -1.906 56.209 58.000 0.193 0.000 1.102 25 F CB 0.541 39.764 39.000 0.372 0.000 1.183 25 F HN 1.035 9.266 8.300 0.050 0.100 0.476 26 I N 5.143 125.782 120.570 0.114 0.000 2.312 26 I HA 0.644 4.980 4.170 -0.056 -0.200 0.290 26 I C -1.621 174.206 176.117 -0.483 0.000 1.008 26 I CA -2.276 58.950 61.300 -0.124 0.000 1.226 26 I CB 2.297 40.223 38.000 -0.124 0.000 1.371 26 I HN 0.880 8.980 8.210 -0.017 0.099 0.468 27 D N 10.062 130.003 120.400 -0.765 0.000 2.308 27 D HA 0.120 4.079 4.640 -1.325 -0.115 0.251 27 D C -0.308 175.556 176.300 -0.726 0.000 1.127 27 D CA -0.689 52.607 54.000 -1.173 0.000 0.876 27 D CB 1.906 41.743 40.800 -1.606 0.000 1.176 27 D HN 0.648 8.664 8.370 -0.590 0.000 0.446 28 H N 6.798 125.635 119.070 -0.388 0.000 2.549 28 H HA 0.224 4.673 4.556 -0.179 0.000 0.279 28 H C -0.210 175.009 175.328 -0.181 0.000 1.018 28 H CA 0.221 56.142 56.048 -0.211 0.000 1.175 28 H CB 0.339 30.021 29.762 -0.133 0.000 1.485 28 H HN 0.586 8.602 8.280 -0.441 0.000 0.543 29 N N -0.308 118.296 118.700 -0.159 0.000 2.245 29 N HA 0.003 4.714 4.740 -0.048 0.000 0.185 29 N C 1.103 176.559 175.510 -0.091 0.000 1.036 29 N CA 3.040 56.030 53.050 -0.101 0.000 0.857 29 N CB 1.205 39.627 38.487 -0.107 0.000 1.015 29 N HN -0.336 8.176 8.380 -0.326 -0.328 0.436 30 T N -4.124 110.348 114.554 -0.137 0.000 3.037 30 T HA 0.031 4.344 4.350 -0.062 0.000 0.252 30 T C 0.021 174.657 174.700 -0.107 0.000 1.073 30 T CA 0.247 62.289 62.100 -0.097 0.000 1.091 30 T CB 1.527 70.346 68.868 -0.082 0.000 0.935 30 T HN -0.025 8.555 8.240 -0.216 -0.470 0.488 31 K N -1.716 118.582 120.400 -0.170 0.000 4.132 31 K HA -0.300 4.178 4.320 -0.227 -0.294 0.335 31 K C -1.365 175.141 176.600 -0.155 0.000 1.113 31 K CA 0.663 56.852 56.287 -0.162 0.000 0.999 31 K CB -1.865 30.588 32.500 -0.079 0.000 1.483 31 K HN -0.294 8.060 8.250 -0.240 -0.248 0.434 32 T N 0.109 114.534 114.554 -0.215 0.000 2.907 32 T HA 0.424 4.712 4.350 -0.104 0.000 0.290 32 T C -2.097 172.521 174.700 -0.136 0.000 1.066 32 T CA -2.021 59.995 62.100 -0.141 0.000 1.012 32 T CB 1.974 70.792 68.868 -0.084 0.000 1.184 32 T HN -0.415 7.629 8.240 -0.327 0.000 0.522 33 T N 4.126 118.633 114.554 -0.079 0.000 2.892 33 T HA 0.528 5.007 4.350 0.001 -0.129 0.311 33 T C -1.228 173.423 174.700 -0.083 0.000 1.033 33 T CA -0.842 61.209 62.100 -0.082 0.000 0.991 33 T CB 0.975 69.713 68.868 -0.216 0.000 0.981 33 T HN 0.071 8.272 8.240 -0.065 0.000 0.457 34 T N 4.750 119.349 114.554 0.074 0.000 2.887 34 T HA 0.369 4.727 4.350 0.013 0.000 0.288 34 T C -0.698 174.082 174.700 0.134 0.000 1.021 34 T CA -1.747 60.428 62.100 0.125 0.000 1.000 34 T CB 2.330 71.393 68.868 0.324 0.000 1.034 34 T HN 0.391 8.766 8.240 0.225 0.000 0.467 35 W N 3.308 124.762 121.300 0.258 0.000 2.588 35 W HA 0.180 4.944 4.660 0.173 0.000 0.277 35 W C -0.162 176.551 176.519 0.325 0.000 1.221 35 W CA 0.653 58.127 57.345 0.215 0.000 1.355 35 W CB 0.635 30.167 29.460 0.120 0.000 1.083 35 W HN 0.447 8.844 8.180 0.362 0.000 0.581 36 E N -0.477 120.034 120.200 0.519 0.000 2.299 36 E HA -0.111 4.453 4.350 0.356 0.000 0.272 36 E C -0.641 176.153 176.600 0.323 0.000 1.043 36 E CA 0.088 56.709 56.400 0.368 0.000 0.895 36 E CB 0.249 30.088 29.700 0.232 0.000 1.011 36 E HN -0.667 7.983 8.360 0.484 0.000 0.432 37 D N 5.043 125.610 120.400 0.279 0.000 2.412 37 D HA -0.064 4.104 4.640 -0.787 0.000 0.257 37 D C 0.174 176.294 176.300 -0.300 0.000 1.217 37 D CA -2.348 51.532 54.000 -0.201 0.000 0.897 37 D CB 0.789 41.531 40.800 -0.097 0.000 1.132 37 D HN 0.289 8.865 8.370 0.344 0.000 0.493 38 P HA -0.056 4.211 4.420 -0.255 0.000 0.230 38 P C -0.011 177.069 177.300 -0.366 0.000 1.158 38 P CA 1.088 63.931 63.100 -0.429 0.000 0.769 38 P CB 0.354 31.627 31.700 -0.713 0.000 0.807 39 R N -4.003 116.256 120.500 -0.403 0.000 2.317 39 R HA 0.013 4.188 4.340 -0.275 0.000 0.208 39 R C 1.194 177.365 176.300 -0.215 0.000 0.914 39 R CA 0.009 55.922 56.100 -0.311 0.000 1.060 39 R CB -0.674 29.408 30.300 -0.364 0.000 1.015 39 R HN -0.119 8.141 8.270 -0.494 -0.286 0.498 40 L N -1.328 119.789 121.223 -0.177 0.000 2.478 40 L HA -0.181 4.096 4.340 -0.104 0.000 0.223 40 L C -0.216 176.603 176.870 -0.085 0.000 1.140 40 L CA 1.357 56.134 54.840 -0.106 0.000 0.842 40 L CB 0.127 42.149 42.059 -0.061 0.000 0.953 40 L HN -0.155 7.767 8.230 -0.204 0.185 0.452 41 K N 0.000 120.340 120.400 -0.099 0.000 0.000 41 K HA 0.000 4.283 4.320 -0.062 0.000 0.000 41 K CA 0.000 56.242 56.287 -0.075 0.000 0.000 41 K CB 0.000 32.468 32.500 -0.054 0.000 0.000 41 K HN 0.000 8.109 8.250 -0.131 0.062 0.000