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 2gus_1_A DATA FIRST_RESID 13 DATA SEQUENCE FQTFNAKFDQ FSNDMNAFRS DFQAFKDDFA RFNQRFDNFA TK 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 13 F HA 0.000 nan 4.527 nan 0.000 0.279 13 F C 0.000 175.917 175.800 0.195 0.000 0.967 13 F CA 0.000 58.085 58.000 0.142 0.000 1.383 13 F CB 0.000 39.053 39.000 0.088 0.000 1.145 14 Q N 0.512 120.330 119.800 0.030 0.000 2.311 14 Q HA -0.025 4.308 4.340 -0.011 0.000 0.203 14 Q C 1.880 177.823 176.000 -0.094 0.000 0.954 14 Q CA 1.879 57.628 55.803 -0.089 0.000 0.885 14 Q CB -0.085 28.683 28.738 0.050 0.000 0.963 14 Q HN 0.651 nan 8.270 nan 0.000 0.471 15 T N -0.532 114.010 114.554 -0.020 0.000 2.746 15 T HA -0.204 4.140 4.350 -0.011 0.000 0.267 15 T C 1.610 176.290 174.700 -0.034 0.000 1.039 15 T CA 1.083 63.176 62.100 -0.011 0.000 1.142 15 T CB -0.587 68.302 68.868 0.034 0.000 0.866 15 T HN 0.313 nan 8.240 nan 0.000 0.444 16 F N 3.472 123.326 119.950 -0.160 0.000 2.134 16 F HA -0.047 4.473 4.527 -0.012 0.000 0.299 16 F C 2.083 177.772 175.800 -0.185 0.000 1.097 16 F CA 1.499 59.402 58.000 -0.162 0.000 1.264 16 F CB -0.850 38.044 39.000 -0.177 0.000 1.001 16 F HN 0.185 nan 8.300 nan 0.000 0.479 17 N N 0.728 119.023 118.700 -0.675 0.000 2.084 17 N HA -0.165 4.569 4.740 -0.011 0.000 0.190 17 N C 1.936 177.265 175.510 -0.301 0.000 1.030 17 N CA 1.811 54.480 53.050 -0.634 0.000 0.849 17 N CB -0.595 37.563 38.487 -0.547 0.000 1.012 17 N HN 0.375 nan 8.380 nan 0.000 0.423 18 A N 0.616 123.313 122.820 -0.205 0.000 1.908 18 A HA -0.204 4.109 4.320 -0.011 0.000 0.218 18 A C 2.152 179.674 177.584 -0.103 0.000 1.181 18 A CA 1.834 53.807 52.037 -0.108 0.000 0.627 18 A CB -0.745 18.213 19.000 -0.071 0.000 0.818 18 A HN 0.486 nan 8.150 nan 0.000 0.445 19 K N -1.620 118.696 120.400 -0.140 0.000 2.097 19 K HA -0.143 4.171 4.320 -0.011 0.000 0.205 19 K C 1.799 178.338 176.600 -0.102 0.000 1.050 19 K CA 1.569 57.795 56.287 -0.101 0.000 0.938 19 K CB -0.334 32.121 32.500 -0.076 0.000 0.718 19 K HN 0.404 nan 8.250 nan 0.000 0.442 20 F N 2.164 121.879 119.950 -0.392 0.000 2.146 20 F HA -0.191 4.330 4.527 -0.010 0.000 0.298 20 F C 1.602 177.359 175.800 -0.072 0.000 1.096 20 F CA 1.713 59.545 58.000 -0.279 0.000 1.275 20 F CB -0.131 38.513 39.000 -0.592 0.000 1.008 20 F HN 0.110 nan 8.300 nan 0.000 0.480 21 D N 0.042 120.427 120.400 -0.025 0.000 2.123 21 D HA -0.224 4.410 4.640 -0.011 0.000 0.196 21 D C 2.097 178.322 176.300 -0.126 0.000 0.992 21 D CA 1.446 55.410 54.000 -0.061 0.000 0.833 21 D CB -0.527 40.273 40.800 0.000 0.000 0.954 21 D HN 0.354 nan 8.370 nan 0.000 0.455 22 Q N -0.093 119.656 119.800 -0.085 0.000 2.050 22 Q HA -0.147 4.186 4.340 -0.011 0.000 0.202 22 Q C 1.985 177.944 176.000 -0.069 0.000 0.980 22 Q CA 1.109 56.876 55.803 -0.061 0.000 0.840 22 Q CB -0.719 28.003 28.738 -0.027 0.000 0.898 22 Q HN 0.280 nan 8.270 nan 0.000 0.424 23 F N 0.273 120.080 119.950 -0.238 0.000 2.091 23 F HA -0.227 4.293 4.527 -0.013 0.000 0.299 23 F C 2.455 178.074 175.800 -0.301 0.000 1.103 23 F CA 1.989 59.836 58.000 -0.255 0.000 1.228 23 F CB -1.092 37.729 39.000 -0.299 0.000 0.984 23 F HN 0.185 nan 8.300 nan 0.000 0.477 24 S N 0.302 115.638 115.700 -0.607 0.000 2.370 24 S HA -0.229 4.235 4.470 -0.011 0.000 0.226 24 S C 1.973 176.352 174.600 -0.369 0.000 1.033 24 S CA 1.755 59.588 58.200 -0.611 0.000 1.011 24 S CB -0.555 62.331 63.200 -0.525 0.000 0.852 24 S HN 0.538 nan 8.310 nan 0.000 0.457 25 N N 1.713 120.266 118.700 -0.246 0.000 2.120 25 N HA -0.066 4.667 4.740 -0.011 0.000 0.188 25 N C 1.312 176.736 175.510 -0.142 0.000 1.024 25 N CA 1.433 54.394 53.050 -0.148 0.000 0.852 25 N CB -0.747 37.683 38.487 -0.095 0.000 1.003 25 N HN 0.467 nan 8.380 nan 0.000 0.424 26 D N 0.410 120.707 120.400 -0.173 0.000 2.117 26 D HA -0.087 4.547 4.640 -0.011 0.000 0.197 26 D C 1.907 178.134 176.300 -0.123 0.000 0.987 26 D CA 0.772 54.697 54.000 -0.126 0.000 0.829 26 D CB -0.076 40.664 40.800 -0.100 0.000 0.961 26 D HN 0.173 nan 8.370 nan 0.000 0.460 27 M N 0.531 119.958 119.600 -0.289 0.000 2.175 27 M HA -0.048 4.425 4.480 -0.011 0.000 0.264 27 M C 1.623 177.862 176.300 -0.102 0.000 1.063 27 M CA 0.805 55.980 55.300 -0.208 0.000 1.119 27 M CB -0.829 31.464 32.600 -0.511 0.000 1.377 27 M HN 0.046 nan 8.290 nan 0.000 0.415 28 N N 0.522 119.142 118.700 -0.133 0.000 2.270 28 N HA -0.020 4.714 4.740 -0.011 0.000 0.181 28 N C 1.714 177.216 175.510 -0.012 0.000 1.016 28 N CA 1.318 54.322 53.050 -0.076 0.000 0.870 28 N CB 0.005 38.442 38.487 -0.085 0.000 0.979 28 N HN 0.300 nan 8.380 nan 0.000 0.431 29 A N 1.248 124.071 122.820 0.004 0.000 1.933 29 A HA -0.154 4.159 4.320 -0.011 0.000 0.218 29 A C 1.970 179.639 177.584 0.143 0.000 1.175 29 A CA 0.845 52.912 52.037 0.050 0.000 0.628 29 A CB -0.800 18.217 19.000 0.027 0.000 0.814 29 A HN 0.262 nan 8.150 nan 0.000 0.444 30 F N 0.941 120.867 119.950 -0.039 0.000 2.095 30 F HA -0.155 4.366 4.527 -0.011 0.000 0.298 30 F C 2.251 178.081 175.800 0.050 0.000 1.104 30 F CA 1.768 59.764 58.000 -0.006 0.000 1.232 30 F CB -0.782 38.189 39.000 -0.049 0.000 0.987 30 F HN 0.271 nan 8.300 nan 0.000 0.475 31 R N -0.151 120.330 120.500 -0.032 0.000 2.091 31 R HA -0.156 4.178 4.340 -0.011 0.000 0.238 31 R C 2.381 178.729 176.300 0.079 0.000 1.136 31 R CA 1.856 57.906 56.100 -0.084 0.000 0.959 31 R CB -0.508 29.733 30.300 -0.098 0.000 0.856 31 R HN 0.285 nan 8.270 nan 0.000 0.437 32 S N 0.657 116.403 115.700 0.077 0.000 2.382 32 S HA -0.113 4.351 4.470 -0.011 0.000 0.228 32 S C 1.215 175.877 174.600 0.104 0.000 1.027 32 S CA 1.421 59.667 58.200 0.076 0.000 0.991 32 S CB -0.205 63.026 63.200 0.051 0.000 0.823 32 S HN 0.409 nan 8.310 nan 0.000 0.469 33 D N 0.586 121.080 120.400 0.158 0.000 2.117 33 D HA -0.051 4.583 4.640 -0.011 0.000 0.198 33 D C 1.553 177.985 176.300 0.220 0.000 0.982 33 D CA 0.690 54.798 54.000 0.180 0.000 0.828 33 D CB -0.352 40.579 40.800 0.219 0.000 0.967 33 D HN 0.394 nan 8.370 nan 0.000 0.464 34 F N 1.822 121.858 119.950 0.143 0.000 2.134 34 F HA -0.175 4.344 4.527 -0.013 0.000 0.299 34 F C 2.203 178.102 175.800 0.164 0.000 1.097 34 F CA 1.212 59.310 58.000 0.162 0.000 1.264 34 F CB -0.077 38.927 39.000 0.007 0.000 1.001 34 F HN -0.194 nan 8.300 nan 0.000 0.479 35 Q N 0.631 120.415 119.800 -0.027 0.000 2.135 35 Q HA -0.164 4.170 4.340 -0.011 0.000 0.204 35 Q C 2.520 178.422 176.000 -0.162 0.000 0.981 35 Q CA 1.565 57.295 55.803 -0.122 0.000 0.856 35 Q CB -1.078 27.670 28.738 0.017 0.000 0.902 35 Q HN 0.560 nan 8.270 nan 0.000 0.425 36 A N 0.309 123.090 122.820 -0.064 0.000 1.898 36 A HA -0.166 4.147 4.320 -0.011 0.000 0.216 36 A C 1.922 179.461 177.584 -0.075 0.000 1.181 36 A CA 1.307 53.319 52.037 -0.041 0.000 0.620 36 A CB -0.818 18.196 19.000 0.024 0.000 0.819 36 A HN 0.389 nan 8.150 nan 0.000 0.442 37 F N 0.822 120.674 119.950 -0.164 0.000 2.134 37 F HA -0.114 4.410 4.527 -0.004 0.000 0.299 37 F C 2.036 177.725 175.800 -0.186 0.000 1.097 37 F CA 2.127 60.038 58.000 -0.148 0.000 1.264 37 F CB -0.318 38.592 39.000 -0.149 0.000 1.001 37 F HN 0.199 nan 8.300 nan 0.000 0.479 38 K N 0.248 120.157 120.400 -0.820 0.000 2.063 38 K HA -0.204 4.109 4.320 -0.011 0.000 0.208 38 K C 1.785 178.144 176.600 -0.403 0.000 1.048 38 K CA 2.025 57.870 56.287 -0.738 0.000 0.928 38 K CB -0.322 31.826 32.500 -0.586 0.000 0.713 38 K HN 0.231 nan 8.250 nan 0.000 0.442 39 D N 0.942 121.170 120.400 -0.288 0.000 2.117 39 D HA -0.150 4.483 4.640 -0.011 0.000 0.197 39 D C 1.502 177.703 176.300 -0.165 0.000 0.987 39 D CA 1.154 55.053 54.000 -0.169 0.000 0.829 39 D CB -0.313 40.420 40.800 -0.112 0.000 0.961 39 D HN 0.268 nan 8.370 nan 0.000 0.460 40 D N -0.257 120.024 120.400 -0.197 0.000 2.144 40 D HA -0.137 4.496 4.640 -0.011 0.000 0.199 40 D C 1.835 178.056 176.300 -0.132 0.000 0.984 40 D CA 0.371 54.298 54.000 -0.122 0.000 0.834 40 D CB -0.447 40.317 40.800 -0.060 0.000 0.955 40 D HN 0.189 nan 8.370 nan 0.000 0.465 41 F N 1.713 121.407 119.950 -0.428 0.000 2.146 41 F HA -0.092 4.429 4.527 -0.010 0.000 0.298 41 F C 2.213 177.972 175.800 -0.068 0.000 1.096 41 F CA 1.322 59.163 58.000 -0.266 0.000 1.275 41 F CB -0.236 38.425 39.000 -0.565 0.000 1.008 41 F HN -0.068 nan 8.300 nan 0.000 0.480 42 A N 0.624 123.336 122.820 -0.180 0.000 1.933 42 A HA -0.179 4.135 4.320 -0.011 0.000 0.218 42 A C 2.360 179.812 177.584 -0.220 0.000 1.175 42 A CA 1.664 53.593 52.037 -0.180 0.000 0.628 42 A CB -0.667 18.287 19.000 -0.077 0.000 0.814 42 A HN 0.445 nan 8.150 nan 0.000 0.444 43 R N -1.861 118.544 120.500 -0.158 0.000 2.075 43 R HA -0.088 4.245 4.340 -0.011 0.000 0.232 43 R C 2.036 178.252 176.300 -0.141 0.000 1.126 43 R CA 1.474 57.504 56.100 -0.118 0.000 0.963 43 R CB -0.548 29.714 30.300 -0.063 0.000 0.858 43 R HN 0.629 nan 8.270 nan 0.000 0.435 44 F N 2.596 122.394 119.950 -0.253 0.000 2.095 44 F HA -0.242 4.281 4.527 -0.007 0.000 0.298 44 F C 1.998 177.648 175.800 -0.251 0.000 1.104 44 F CA 1.642 59.498 58.000 -0.241 0.000 1.232 44 F CB -0.534 38.294 39.000 -0.286 0.000 0.987 44 F HN -0.072 nan 8.300 nan 0.000 0.475 45 N N 0.462 118.588 118.700 -0.956 0.000 2.166 45 N HA -0.189 4.545 4.740 -0.011 0.000 0.186 45 N C 1.789 177.037 175.510 -0.436 0.000 1.019 45 N CA 1.699 54.238 53.050 -0.851 0.000 0.856 45 N CB -0.326 37.779 38.487 -0.636 0.000 0.993 45 N HN 0.581 nan 8.380 nan 0.000 0.426 46 Q N -0.157 119.453 119.800 -0.316 0.000 2.079 46 Q HA -0.011 4.323 4.340 -0.011 0.000 0.200 46 Q C 2.147 178.046 176.000 -0.170 0.000 0.974 46 Q CA 1.090 56.783 55.803 -0.182 0.000 0.840 46 Q CB -0.038 28.622 28.738 -0.130 0.000 0.898 46 Q HN 0.349 nan 8.270 nan 0.000 0.430 47 R N -0.263 120.118 120.500 -0.198 0.000 2.096 47 R HA -0.136 4.197 4.340 -0.011 0.000 0.235 47 R C 2.119 178.344 176.300 -0.124 0.000 1.127 47 R CA 1.277 57.301 56.100 -0.128 0.000 0.968 47 R CB -0.380 29.876 30.300 -0.073 0.000 0.861 47 R HN 0.218 nan 8.270 nan 0.000 0.440 48 F N 2.417 122.128 119.950 -0.399 0.000 2.102 48 F HA -0.212 4.311 4.527 -0.007 0.000 0.298 48 F C 1.744 177.502 175.800 -0.070 0.000 1.105 48 F CA 1.666 59.510 58.000 -0.261 0.000 1.239 48 F CB -0.167 38.512 39.000 -0.535 0.000 0.991 48 F HN -0.079 nan 8.300 nan 0.000 0.474 49 D N 0.055 120.360 120.400 -0.159 0.000 2.178 49 D HA -0.180 4.453 4.640 -0.011 0.000 0.201 49 D C 1.851 178.037 176.300 -0.190 0.000 0.980 49 D CA 1.369 55.273 54.000 -0.160 0.000 0.842 49 D CB -0.569 40.199 40.800 -0.053 0.000 0.948 49 D HN 0.520 nan 8.370 nan 0.000 0.472 50 N N -0.503 118.112 118.700 -0.142 0.000 2.142 50 N HA -0.123 4.611 4.740 -0.011 0.000 0.186 50 N C 1.696 177.142 175.510 -0.106 0.000 1.023 50 N CA 0.404 53.393 53.050 -0.101 0.000 0.852 50 N CB -0.141 38.312 38.487 -0.058 0.000 0.998 50 N HN 0.070 nan 8.380 nan 0.000 0.424 51 F N 1.983 121.771 119.950 -0.270 0.000 2.102 51 F HA -0.050 4.471 4.527 -0.010 0.000 0.298 51 F C 2.242 177.849 175.800 -0.323 0.000 1.105 51 F CA 1.270 59.111 58.000 -0.265 0.000 1.239 51 F CB -0.334 38.509 39.000 -0.261 0.000 0.991 51 F HN -0.052 nan 8.300 nan 0.000 0.474 52 A N -0.199 122.273 122.820 -0.579 0.000 1.968 52 A HA -0.120 4.193 4.320 -0.011 0.000 0.217 52 A C 2.177 179.535 177.584 -0.377 0.000 1.169 52 A CA 1.961 53.643 52.037 -0.592 0.000 0.638 52 A CB -1.564 17.050 19.000 -0.643 0.000 0.812 52 A HN 0.536 nan 8.150 nan 0.000 0.446 53 T N -0.675 113.706 114.554 -0.288 0.000 2.867 53 T HA -0.042 4.301 4.350 -0.011 0.000 0.268 53 T C 1.023 175.603 174.700 -0.200 0.000 1.057 53 T CA 1.133 63.118 62.100 -0.192 0.000 1.136 53 T CB -0.401 68.386 68.868 -0.136 0.000 0.874 53 T HN 0.735 nan 8.240 nan 0.000 0.466 54 K N 0.000 120.245 120.400 -0.258 0.000 2.780 54 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 54 K CA 0.000 56.142 56.287 -0.241 0.000 0.838 54 K CB 0.000 32.392 32.500 -0.180 0.000 1.064 54 K HN 0.000 nan 8.250 nan 0.000 0.543