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 1f4i_12_A DATA FIRST_RESID 1 DATA SEQUENCE QEKEAIERLK ALGFEESLVI QAYFACEKNE NLAANFLLSQ NFDDE 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 Q HA 0.000 4.325 4.340 -0.024 0.000 0.214 1 Q C 0.000 175.938 176.000 -0.103 0.000 1.003 1 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 1 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 2 E N -2.577 117.543 120.200 -0.134 0.000 4.155 2 E HA -0.332 3.896 4.350 -0.203 0.000 0.367 2 E C -0.085 176.363 176.600 -0.252 0.000 0.631 2 E CA 0.666 56.928 56.400 -0.231 0.000 1.351 2 E CB -0.209 29.287 29.700 -0.340 0.000 1.759 2 E HN 0.297 8.597 8.360 -0.099 0.000 0.401 3 K N -1.847 118.458 120.400 -0.159 0.000 2.362 3 K HA -0.379 3.856 4.320 -0.142 0.000 0.202 3 K C 1.335 177.859 176.600 -0.127 0.000 1.045 3 K CA 2.092 58.302 56.287 -0.129 0.000 0.936 3 K CB -0.660 31.793 32.500 -0.078 0.000 0.747 3 K HN 0.134 8.208 8.250 -0.122 0.102 0.467 4 E N -1.087 119.036 120.200 -0.128 0.000 2.047 4 E HA -0.249 4.055 4.350 -0.077 0.000 0.191 4 E C 1.899 178.425 176.600 -0.124 0.000 0.987 4 E CA 2.968 59.307 56.400 -0.102 0.000 0.799 4 E CB -0.455 29.197 29.700 -0.079 0.000 0.752 4 E HN 0.231 8.444 8.360 -0.133 0.067 0.449 5 A N -1.604 121.090 122.820 -0.210 0.000 2.119 5 A HA -0.174 4.076 4.320 -0.118 0.000 0.217 5 A C 1.950 179.390 177.584 -0.240 0.000 1.153 5 A CA 2.467 54.354 52.037 -0.250 0.000 0.692 5 A CB -0.825 17.863 19.000 -0.520 0.000 0.799 5 A HN -0.403 7.596 8.150 -0.252 0.000 0.458 6 I N -1.202 119.227 120.570 -0.234 0.000 2.202 6 I HA -0.577 3.494 4.170 -0.164 0.000 0.242 6 I C 1.506 177.576 176.117 -0.078 0.000 1.091 6 I CA 3.964 65.171 61.300 -0.156 0.000 1.368 6 I CB -0.184 37.733 38.000 -0.137 0.000 1.058 6 I HN -0.591 7.376 8.210 -0.236 0.102 0.410 7 E N -1.309 118.847 120.200 -0.074 0.000 2.338 7 E HA -0.339 3.986 4.350 -0.043 0.000 0.197 7 E C 2.421 178.990 176.600 -0.052 0.000 1.007 7 E CA 2.606 58.974 56.400 -0.052 0.000 0.849 7 E CB -0.870 28.802 29.700 -0.047 0.000 0.774 7 E HN -0.364 7.943 8.360 -0.088 0.000 0.506 8 R N 0.017 120.487 120.500 -0.051 0.000 2.052 8 R HA -0.173 4.140 4.340 -0.044 0.000 0.224 8 R C 2.364 178.646 176.300 -0.031 0.000 1.149 8 R CA 2.646 58.724 56.100 -0.036 0.000 0.962 8 R CB 0.029 30.320 30.300 -0.016 0.000 0.856 8 R HN -0.778 7.287 8.270 -0.066 0.166 0.433 9 L N -1.262 119.978 121.223 0.028 0.000 1.997 9 L HA -0.471 4.008 4.340 0.232 0.000 0.216 9 L C 2.768 179.667 176.870 0.048 0.000 1.074 9 L CA 3.278 58.209 54.840 0.151 0.000 0.763 9 L CB -0.426 41.753 42.059 0.200 0.000 0.890 9 L HN 0.311 8.547 8.230 0.009 0.000 0.434 10 K N -2.047 118.359 120.400 0.010 0.000 2.097 10 K HA -0.310 4.044 4.320 0.057 0.000 0.206 10 K C 2.219 178.719 176.600 -0.166 0.000 1.049 10 K CA 2.977 59.246 56.287 -0.029 0.000 0.933 10 K CB -0.387 32.110 32.500 -0.005 0.000 0.717 10 K HN 0.076 8.332 8.250 0.009 0.000 0.442 11 A N -2.538 120.187 122.820 -0.159 0.000 2.121 11 A HA -0.145 4.098 4.320 -0.128 0.000 0.218 11 A C 1.094 178.516 177.584 -0.271 0.000 1.154 11 A CA 1.723 53.662 52.037 -0.164 0.000 0.679 11 A CB -0.438 18.500 19.000 -0.103 0.000 0.795 11 A HN -0.542 7.332 8.150 -0.110 0.209 0.458 12 L N -3.946 116.979 121.223 -0.497 0.000 2.610 12 L HA -0.165 3.950 4.340 -0.376 0.000 0.232 12 L C 0.184 176.481 176.870 -0.955 0.000 1.149 12 L CA -0.114 54.295 54.840 -0.719 0.000 0.872 12 L CB -0.253 41.283 42.059 -0.873 0.000 0.992 12 L HN -0.809 6.974 8.230 -0.497 0.149 0.447 13 G N -3.481 104.919 108.800 -0.667 0.000 2.135 13 G HA2 -0.297 3.588 3.960 -0.126 0.000 0.183 13 G HA3 -0.297 3.579 3.960 -0.139 0.000 0.183 13 G C -0.430 174.482 174.900 0.019 0.000 1.004 13 G CA -0.163 44.783 45.100 -0.256 0.000 0.677 13 G HN -0.265 7.514 8.290 -0.518 0.199 0.512 14 F N 0.038 120.032 119.950 0.073 0.000 2.750 14 F HA 0.189 4.769 4.527 0.087 0.000 0.295 14 F C -0.928 174.902 175.800 0.050 0.000 1.251 14 F CA -3.285 54.759 58.000 0.073 0.000 1.043 14 F CB 1.130 40.176 39.000 0.077 0.000 1.928 14 F HN -0.635 7.299 8.300 -0.432 0.107 0.526 15 E N -2.059 118.299 120.200 0.263 0.000 2.378 15 E HA 0.095 4.504 4.350 0.098 0.000 0.283 15 E C -0.489 176.175 176.600 0.106 0.000 0.979 15 E CA -0.894 55.586 56.400 0.133 0.000 0.795 15 E CB 2.350 32.110 29.700 0.101 0.000 1.221 15 E HN -0.227 8.345 8.360 0.353 0.000 0.428 16 E N 4.998 125.235 120.200 0.062 0.000 2.233 16 E HA -0.407 3.962 4.350 0.031 0.000 0.199 16 E C 1.251 177.873 176.600 0.038 0.000 1.004 16 E CA 3.409 59.831 56.400 0.037 0.000 0.819 16 E CB -0.126 29.585 29.700 0.018 0.000 0.738 16 E HN 0.549 8.940 8.360 0.052 0.000 0.478 17 S N -1.840 113.886 115.700 0.043 0.000 2.356 17 S HA -0.178 4.313 4.470 0.036 0.000 0.219 17 S C 1.665 176.286 174.600 0.036 0.000 1.036 17 S CA 2.899 61.122 58.200 0.037 0.000 0.965 17 S CB -0.304 62.915 63.200 0.032 0.000 0.864 17 S HN -0.009 8.280 8.310 0.049 0.050 0.471 18 L N -0.951 120.303 121.223 0.051 0.000 2.362 18 L HA -0.114 4.255 4.340 0.049 0.000 0.219 18 L C 0.850 177.726 176.870 0.011 0.000 1.134 18 L CA 2.774 57.646 54.840 0.053 0.000 0.807 18 L CB -0.638 41.466 42.059 0.075 0.000 0.927 18 L HN -0.583 7.684 8.230 0.063 0.000 0.447 19 V N -1.558 118.385 119.914 0.048 0.000 2.273 19 V HA -0.456 3.721 4.120 0.096 0.000 0.242 19 V C 1.769 177.869 176.094 0.010 0.000 1.035 19 V CA 3.484 65.822 62.300 0.062 0.000 1.013 19 V CB 0.387 32.262 31.823 0.086 0.000 0.652 19 V HN -0.338 7.812 8.190 0.065 0.079 0.452 20 I N -0.375 120.201 120.570 0.010 0.000 2.179 20 I HA -0.504 3.654 4.170 -0.020 0.000 0.242 20 I C 2.409 178.580 176.117 0.091 0.000 1.088 20 I CA 3.246 64.570 61.300 0.040 0.000 1.357 20 I CB -0.976 37.075 38.000 0.085 0.000 1.051 20 I HN -0.194 7.913 8.210 0.020 0.115 0.409 21 Q N -0.596 119.216 119.800 0.021 0.000 2.224 21 Q HA -0.262 4.127 4.340 0.082 0.000 0.203 21 Q C 2.375 178.183 176.000 -0.320 0.000 0.970 21 Q CA 3.275 59.056 55.803 -0.037 0.000 0.865 21 Q CB -0.423 28.298 28.738 -0.028 0.000 0.922 21 Q HN -0.266 8.012 8.270 0.014 0.000 0.445 22 A N -2.673 119.822 122.820 -0.541 0.000 2.123 22 A HA -0.125 2.754 4.320 -2.402 0.000 0.214 22 A C 0.772 178.062 177.584 -0.490 0.000 1.152 22 A CA 2.054 53.381 52.037 -1.184 0.000 0.728 22 A CB -0.716 17.768 19.000 -0.860 0.000 0.814 22 A HN -0.508 7.316 8.150 -0.288 0.153 0.464 23 Y N -2.281 117.836 120.300 -0.305 0.000 2.509 23 Y HA -0.173 4.269 4.550 -0.179 0.000 0.270 23 Y C 0.790 176.578 175.900 -0.186 0.000 1.103 23 Y CA 3.259 61.229 58.100 -0.217 0.000 1.278 23 Y CB 1.535 39.864 38.460 -0.220 0.000 1.087 23 Y HN -0.320 7.768 8.280 -0.033 0.172 0.542 24 F N -0.908 119.036 119.950 -0.010 0.000 2.374 24 F HA -0.105 4.436 4.527 0.024 0.000 0.291 24 F C 2.012 177.779 175.800 -0.054 0.000 1.084 24 F CA 1.655 59.647 58.000 -0.014 0.000 1.413 24 F CB 0.170 39.160 39.000 -0.015 0.000 1.099 24 F HN -0.057 8.207 8.300 0.111 0.103 0.534 25 A N -0.102 122.769 122.820 0.084 0.000 2.014 25 A HA -0.162 4.205 4.320 0.078 0.000 0.218 25 A C 0.757 178.368 177.584 0.045 0.000 1.163 25 A CA 2.746 54.809 52.037 0.044 0.000 0.652 25 A CB -1.090 17.919 19.000 0.015 0.000 0.808 25 A HN -0.167 7.874 8.150 -0.001 0.109 0.449 26 C N -2.796 116.487 119.300 -0.028 0.000 2.573 26 C HA -0.031 4.449 4.460 0.034 0.000 0.273 26 C C -0.764 174.202 174.990 -0.040 0.000 1.346 26 C CA 0.079 59.078 59.018 -0.031 0.000 1.702 26 C CB 0.085 27.753 27.740 -0.119 0.000 1.751 26 C HN -0.611 7.536 8.230 -0.102 0.022 0.583 27 E N -0.170 120.038 120.200 0.014 0.000 2.252 27 E HA -0.417 3.995 4.350 0.104 0.000 0.199 27 E C -0.951 175.629 176.600 -0.033 0.000 1.352 27 E CA 0.931 57.351 56.400 0.032 0.000 0.682 27 E CB -1.684 28.034 29.700 0.031 0.000 1.142 27 E HN -0.541 7.649 8.360 0.058 0.204 0.367 28 K N -3.547 116.810 120.400 -0.072 0.000 3.491 28 K HA -0.370 3.989 4.320 -0.149 -0.128 0.271 28 K C -1.232 175.275 176.600 -0.156 0.000 0.852 28 K CA 1.395 57.621 56.287 -0.101 0.000 0.651 28 K CB -2.529 29.950 32.500 -0.035 0.000 1.568 28 K HN 0.222 8.452 8.250 -0.032 0.000 0.452 29 N N -2.593 115.926 118.700 -0.301 0.000 2.415 29 N HA -0.047 4.625 4.740 -0.112 0.000 0.174 29 N C 0.556 175.923 175.510 -0.239 0.000 1.048 29 N CA 0.908 53.838 53.050 -0.200 0.000 0.895 29 N CB 1.569 39.969 38.487 -0.145 0.000 1.036 29 N HN 0.125 8.256 8.380 -0.414 0.000 0.449 30 E N -3.489 116.395 120.200 -0.527 0.000 3.968 30 E HA -0.460 3.314 4.350 -0.959 0.000 0.170 30 E C 1.129 177.605 176.600 -0.207 0.000 1.077 30 E CA 2.653 58.803 56.400 -0.417 0.000 2.595 30 E CB -2.155 27.532 29.700 -0.023 0.000 1.641 30 E HN 0.364 8.231 8.360 -0.821 0.000 0.542 31 N N 1.104 119.739 118.700 -0.108 0.000 2.381 31 N HA -0.183 4.549 4.740 -0.013 0.000 0.182 31 N C 1.689 177.169 175.510 -0.051 0.000 1.025 31 N CA 2.697 55.719 53.050 -0.047 0.000 0.888 31 N CB -0.205 38.266 38.487 -0.026 0.000 0.965 31 N HN -0.259 8.003 8.380 -0.101 0.058 0.438 32 L N -1.831 119.331 121.223 -0.103 0.000 2.249 32 L HA -0.056 4.271 4.340 -0.022 0.000 0.207 32 L C 1.189 178.027 176.870 -0.054 0.000 1.090 32 L CA 2.184 56.986 54.840 -0.063 0.000 0.802 32 L CB -0.999 41.018 42.059 -0.070 0.000 0.947 32 L HN -0.113 7.978 8.230 -0.160 0.042 0.453 33 A N -0.365 122.332 122.820 -0.206 0.000 1.902 33 A HA -0.307 4.082 4.320 -0.134 -0.149 0.217 33 A C 1.793 179.398 177.584 0.036 0.000 1.181 33 A CA 2.870 54.791 52.037 -0.193 0.000 0.623 33 A CB -0.931 17.700 19.000 -0.615 0.000 0.818 33 A HN -0.159 7.697 8.150 -0.340 0.090 0.443 34 A N -2.047 120.805 122.820 0.053 0.000 1.883 34 A HA -0.414 4.038 4.320 0.221 0.000 0.217 34 A C 1.665 179.319 177.584 0.117 0.000 1.186 34 A CA 3.393 55.515 52.037 0.141 0.000 0.624 34 A CB -0.824 18.252 19.000 0.128 0.000 0.822 34 A HN 0.007 8.144 8.150 -0.022 0.000 0.444 35 N N -1.554 117.193 118.700 0.077 0.000 2.205 35 N HA -0.290 4.480 4.740 0.051 0.000 0.186 35 N C 2.098 177.651 175.510 0.071 0.000 1.015 35 N CA 2.483 55.569 53.050 0.060 0.000 0.862 35 N CB -0.308 38.200 38.487 0.035 0.000 0.986 35 N HN -0.743 7.604 8.380 0.050 0.063 0.429 36 F N 1.464 121.379 119.950 -0.059 0.000 2.051 36 F HA -0.341 4.148 4.527 -0.064 0.000 0.296 36 F C 1.497 177.217 175.800 -0.133 0.000 1.122 36 F CA 3.642 61.597 58.000 -0.075 0.000 1.201 36 F CB 0.126 39.090 39.000 -0.060 0.000 0.978 36 F HN -0.335 7.965 8.300 0.213 0.128 0.472 37 L N -4.471 116.870 121.223 0.196 0.000 2.156 37 L HA -0.290 4.020 4.340 -0.049 0.000 0.208 37 L C 1.465 178.068 176.870 -0.445 0.000 1.095 37 L CA 2.591 57.301 54.840 -0.216 0.000 0.770 37 L CB -0.012 41.725 42.059 -0.536 0.000 0.914 37 L HN -0.602 7.755 8.230 0.211 0.000 0.439 38 L N -5.785 115.342 121.223 -0.159 0.000 2.341 38 L HA -0.150 4.170 4.340 -0.033 0.000 0.214 38 L C 1.233 178.078 176.870 -0.041 0.000 1.115 38 L CA 1.245 56.065 54.840 -0.034 0.000 0.820 38 L CB 0.002 42.117 42.059 0.093 0.000 0.944 38 L HN -0.103 8.077 8.230 -0.039 0.026 0.452 39 S N -1.768 113.883 115.700 -0.081 0.000 2.447 39 S HA -0.200 4.234 4.470 -0.060 0.000 0.233 39 S C 0.886 175.412 174.600 -0.123 0.000 1.006 39 S CA 1.573 59.712 58.200 -0.102 0.000 0.957 39 S CB 0.209 63.319 63.200 -0.150 0.000 0.773 39 S HN -0.570 7.565 8.310 -0.082 0.126 0.507 40 Q N 1.313 121.018 119.800 -0.157 0.000 2.837 40 Q HA -0.029 4.236 4.340 -0.124 0.000 0.235 40 Q C -0.851 175.142 176.000 -0.011 0.000 1.348 40 Q CA -0.939 54.789 55.803 -0.125 0.000 0.990 40 Q CB -1.719 26.916 28.738 -0.172 0.000 1.570 40 Q HN -0.694 7.324 8.270 -0.188 0.140 0.575 41 N N 3.244 121.956 118.700 0.019 0.000 2.412 41 N HA -0.209 4.583 4.740 0.086 0.000 0.258 41 N C -0.945 174.686 175.510 0.201 0.000 1.236 41 N CA 1.283 54.382 53.050 0.082 0.000 0.882 41 N CB 0.407 38.922 38.487 0.046 0.000 1.066 41 N HN -0.374 7.947 8.380 -0.018 0.049 0.465 42 F N 5.053 125.010 119.950 0.013 0.000 2.662 42 F HA -0.008 4.528 4.527 0.016 0.000 0.319 42 F C -1.327 174.500 175.800 0.046 0.000 1.079 42 F CA -0.150 57.865 58.000 0.025 0.000 1.062 42 F CB 2.110 41.126 39.000 0.027 0.000 1.299 42 F HN -0.544 7.855 8.300 0.164 0.000 0.487 43 D N 4.824 124.799 120.400 -0.708 0.000 2.911 43 D HA -0.283 3.991 4.640 -0.609 0.000 0.199 43 D C -1.272 174.894 176.300 -0.223 0.000 1.041 43 D CA 1.476 55.126 54.000 -0.584 0.000 1.013 43 D CB -0.420 40.001 40.800 -0.632 0.000 1.093 43 D HN 0.409 8.379 8.370 -0.667 0.000 0.431 44 D N -2.802 117.525 120.400 -0.121 0.000 2.689 44 D HA -0.316 4.314 4.640 -0.016 0.000 0.237 44 D C -1.441 174.843 176.300 -0.027 0.000 1.148 44 D CA 1.131 55.102 54.000 -0.048 0.000 0.656 44 D CB -0.137 40.634 40.800 -0.048 0.000 1.050 44 D HN 0.258 8.465 8.370 -0.114 0.095 0.426 45 E N 0.000 120.200 120.200 -0.001 0.000 2.725 45 E HA 0.000 4.361 4.350 0.018 0.000 0.291 45 E CA 0.000 56.411 56.400 0.018 0.000 0.976 45 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 45 E HN 0.000 8.368 8.360 0.013 0.000 0.440