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 2kik_1_A DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKGE LQGIKQYREA LEYTHNPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 4.617 4.640 -0.038 0.000 0.175 1 D C 0.000 176.291 176.300 -0.016 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.829 40.800 0.048 0.000 0.688 2 Y N 0.650 120.954 120.300 0.008 0.000 2.193 2 Y HA -0.284 4.271 4.550 0.009 0.000 0.285 2 Y C 1.046 176.953 175.900 0.012 0.000 1.166 2 Y CA 1.972 60.077 58.100 0.009 0.000 1.181 2 Y CB -1.255 37.209 38.460 0.008 0.000 0.976 2 Y HN -0.145 8.356 8.280 0.368 0.000 0.520 3 L N -0.790 120.011 121.223 -0.704 0.000 2.046 3 L HA -0.421 3.732 4.340 -0.313 0.000 0.208 3 L C 2.350 179.115 176.870 -0.176 0.000 1.077 3 L CA 3.054 57.622 54.840 -0.454 0.000 0.747 3 L CB -0.772 40.971 42.059 -0.528 0.000 0.896 3 L HN -0.178 7.323 8.230 -1.176 0.023 0.432 4 R N -1.098 119.316 120.500 -0.144 0.000 2.092 4 R HA -0.392 3.914 4.340 -0.056 0.000 0.231 4 R C 1.858 178.142 176.300 -0.026 0.000 1.119 4 R CA 3.421 59.481 56.100 -0.066 0.000 0.970 4 R CB -0.459 29.808 30.300 -0.055 0.000 0.864 4 R HN -0.418 7.737 8.270 -0.192 0.000 0.440 5 E N -0.161 120.033 120.200 -0.009 0.000 2.110 5 E HA -0.295 4.065 4.350 0.017 0.000 0.193 5 E C 2.665 179.285 176.600 0.032 0.000 0.988 5 E CA 2.934 59.347 56.400 0.022 0.000 0.804 5 E CB -0.204 29.525 29.700 0.049 0.000 0.745 5 E HN -0.649 7.698 8.360 -0.022 0.000 0.458 6 L N -0.093 121.152 121.223 0.038 0.000 1.976 6 L HA -0.334 4.043 4.340 0.062 0.000 0.209 6 L C 2.014 178.905 176.870 0.035 0.000 1.071 6 L CA 3.268 58.138 54.840 0.049 0.000 0.746 6 L CB -0.119 41.976 42.059 0.061 0.000 0.890 6 L HN -0.015 8.232 8.230 0.030 0.000 0.432 7 L N -2.503 118.729 121.223 0.015 0.000 2.042 7 L HA -0.511 3.847 4.340 0.031 0.000 0.210 7 L C 2.498 179.378 176.870 0.017 0.000 1.076 7 L CA 3.150 57.999 54.840 0.016 0.000 0.749 7 L CB -0.608 41.449 42.059 -0.002 0.000 0.893 7 L HN 0.156 8.383 8.230 -0.004 0.000 0.432 8 K N -2.901 117.505 120.400 0.010 0.000 2.152 8 K HA -0.301 4.022 4.320 0.006 0.000 0.206 8 K C 2.416 179.024 176.600 0.013 0.000 1.048 8 K CA 2.960 59.252 56.287 0.009 0.000 0.933 8 K CB -0.484 32.019 32.500 0.005 0.000 0.721 8 K HN -0.006 8.247 8.250 0.005 0.000 0.447 9 G N -2.337 106.476 108.800 0.021 0.000 2.426 9 G HA2 -0.087 3.881 3.960 0.013 0.000 0.214 9 G HA3 -0.087 3.890 3.960 0.028 0.000 0.214 9 G C 1.679 176.598 174.900 0.031 0.000 1.156 9 G CA 0.802 45.916 45.100 0.023 0.000 0.802 9 G HN -0.606 7.683 8.290 0.025 0.016 0.534 10 E N 3.021 123.250 120.200 0.048 0.000 2.204 10 E HA -0.291 4.104 4.350 0.074 0.000 0.195 10 E C 2.209 178.836 176.600 0.044 0.000 0.990 10 E CA 2.551 58.991 56.400 0.066 0.000 0.821 10 E CB -0.120 29.640 29.700 0.100 0.000 0.750 10 E HN -0.617 7.773 8.360 0.050 0.000 0.477 11 L N -1.302 119.937 121.223 0.027 0.000 2.191 11 L HA -0.242 4.107 4.340 0.014 0.000 0.212 11 L C 0.875 177.746 176.870 0.001 0.000 1.103 11 L CA 3.185 58.033 54.840 0.013 0.000 0.769 11 L CB -0.339 41.725 42.059 0.008 0.000 0.908 11 L HN -0.714 7.514 8.230 0.027 0.019 0.438 12 Q N -2.050 117.747 119.800 -0.005 0.000 2.437 12 Q HA -0.229 4.095 4.340 -0.026 0.000 0.210 12 Q C 1.286 177.253 176.000 -0.055 0.000 0.972 12 Q CA 1.962 57.751 55.803 -0.025 0.000 0.903 12 Q CB -0.059 28.667 28.738 -0.021 0.000 0.967 12 Q HN -0.429 7.692 8.270 0.004 0.152 0.486 13 G N -2.616 106.158 108.800 -0.043 0.000 2.673 13 G HA2 0.172 3.988 3.960 -0.239 0.000 0.208 13 G HA3 0.172 4.106 3.960 -0.043 0.000 0.208 13 G C 0.186 175.074 174.900 -0.020 0.000 1.128 13 G CA 0.417 45.455 45.100 -0.104 0.000 0.805 13 G HN -0.508 7.594 8.290 -0.003 0.186 0.526 14 I N 2.484 123.089 120.570 0.057 0.000 2.163 14 I HA -0.579 3.703 4.170 0.186 0.000 0.243 14 I C 1.474 177.629 176.117 0.063 0.000 1.085 14 I CA 3.965 65.320 61.300 0.092 0.000 1.347 14 I CB -0.145 37.874 38.000 0.031 0.000 1.044 14 I HN -0.709 7.523 8.210 0.036 0.000 0.408 15 K N -2.655 117.751 120.400 0.011 0.000 2.217 15 K HA -0.244 4.082 4.320 0.010 0.000 0.202 15 K C 2.545 179.137 176.600 -0.013 0.000 1.051 15 K CA 2.356 58.642 56.287 -0.001 0.000 0.952 15 K CB -0.577 31.917 32.500 -0.011 0.000 0.736 15 K HN -0.564 7.686 8.250 -0.001 0.000 0.453 16 Q N -1.383 118.381 119.800 -0.061 0.000 2.137 16 Q HA -0.126 4.176 4.340 -0.064 0.000 0.198 16 Q C 2.825 178.780 176.000 -0.076 0.000 0.960 16 Q CA 2.381 58.119 55.803 -0.108 0.000 0.847 16 Q CB -0.025 28.585 28.738 -0.213 0.000 0.915 16 Q HN -0.528 7.662 8.270 -0.082 0.030 0.448 17 Y N 0.243 120.529 120.300 -0.023 0.000 2.224 17 Y HA -0.308 4.229 4.550 -0.021 0.000 0.289 17 Y C 2.697 178.579 175.900 -0.031 0.000 1.146 17 Y CA 2.857 60.940 58.100 -0.029 0.000 1.182 17 Y CB -0.409 38.025 38.460 -0.044 0.000 0.983 17 Y HN -0.190 8.052 8.280 -0.063 0.000 0.524 18 R N -2.163 118.412 120.500 0.127 0.000 2.189 18 R HA -0.279 4.085 4.340 0.039 0.000 0.223 18 R C 1.102 177.421 176.300 0.031 0.000 1.092 18 R CA 2.498 58.629 56.100 0.052 0.000 0.989 18 R CB -0.330 29.986 30.300 0.026 0.000 0.876 18 R HN -0.686 7.635 8.270 0.119 0.020 0.457 19 E N -2.153 118.073 120.200 0.043 0.000 2.158 19 E HA -0.104 4.266 4.350 0.035 0.000 0.191 19 E C 1.142 177.791 176.600 0.082 0.000 0.982 19 E CA 1.936 58.366 56.400 0.051 0.000 0.823 19 E CB 0.457 30.190 29.700 0.054 0.000 0.766 19 E HN -0.629 7.620 8.360 0.046 0.140 0.468 20 A N -0.172 122.704 122.820 0.092 0.000 2.066 20 A HA -0.102 4.331 4.320 0.189 0.000 0.218 20 A C 1.319 178.944 177.584 0.070 0.000 1.157 20 A CA 2.314 54.426 52.037 0.125 0.000 0.670 20 A CB -0.662 18.420 19.000 0.136 0.000 0.804 20 A HN -0.458 7.633 8.150 0.094 0.115 0.453 21 L N -1.209 119.996 121.223 -0.029 0.000 2.265 21 L HA -0.167 4.081 4.340 -0.153 0.000 0.215 21 L C 2.009 178.607 176.870 -0.454 0.000 1.117 21 L CA 2.126 56.853 54.840 -0.189 0.000 0.782 21 L CB 0.043 41.997 42.059 -0.174 0.000 0.914 21 L HN -0.108 8.086 8.230 -0.007 0.032 0.441 22 E N -1.383 118.646 120.200 -0.284 0.000 2.268 22 E HA -0.254 3.819 4.350 -0.461 0.000 0.195 22 E C 1.963 178.370 176.600 -0.323 0.000 0.995 22 E CA 2.865 59.046 56.400 -0.364 0.000 0.836 22 E CB -0.058 29.459 29.700 -0.306 0.000 0.763 22 E HN -0.341 7.912 8.360 -0.110 0.042 0.491 23 Y N -3.196 117.113 120.300 0.015 0.000 2.581 23 Y HA 0.053 4.691 4.550 0.146 0.000 0.271 23 Y C 2.029 177.999 175.900 0.118 0.000 1.100 23 Y CA 1.999 60.156 58.100 0.095 0.000 1.281 23 Y CB 1.558 40.045 38.460 0.046 0.000 1.237 23 Y HN -0.417 7.787 8.280 0.115 0.144 0.514 24 T N -2.703 111.969 114.554 0.197 0.000 3.009 24 T HA -0.150 4.293 4.350 0.154 0.000 0.258 24 T C 0.857 175.654 174.700 0.161 0.000 1.063 24 T CA 1.643 63.829 62.100 0.143 0.000 1.139 24 T CB 1.802 70.723 68.868 0.090 0.000 0.890 24 T HN -0.103 8.225 8.240 0.146 0.000 0.471 25 H N 0.007 119.095 119.070 0.029 0.000 2.636 25 H HA -0.332 4.299 4.556 -0.000 -0.075 0.312 25 H C -1.105 174.227 175.328 0.007 0.000 1.106 25 H CA 1.446 57.498 56.048 0.007 0.000 1.139 25 H CB -2.818 26.940 29.762 -0.007 0.000 1.423 25 H HN -0.236 7.852 8.280 -0.141 0.107 0.407 26 N N -0.873 117.856 118.700 0.048 0.000 2.430 26 N HA 0.373 5.140 4.740 0.045 0.000 0.298 26 N C -0.863 174.648 175.510 0.002 0.000 1.130 26 N CA -1.665 51.405 53.050 0.033 0.000 0.894 26 N CB 2.055 40.561 38.487 0.031 0.000 1.209 26 N HN -0.803 7.570 8.380 0.013 0.015 0.503 27 P HA -0.014 4.392 4.420 -0.022 0.000 0.233 27 P C -0.082 177.197 177.300 -0.036 0.000 1.167 27 P CA 1.384 64.474 63.100 -0.017 0.000 0.770 27 P CB 0.049 31.744 31.700 -0.009 0.000 0.837 28 V N -1.418 118.476 119.914 -0.034 0.000 2.407 28 V HA -0.251 3.836 4.120 -0.055 0.000 0.248 28 V C 0.904 176.934 176.094 -0.108 0.000 1.055 28 V CA 2.174 64.441 62.300 -0.056 0.000 1.049 28 V CB 0.116 31.919 31.823 -0.033 0.000 0.662 28 V HN -0.103 8.021 8.190 -0.017 0.055 0.455 29 L N -1.830 119.331 121.223 -0.102 0.000 2.141 29 L HA -0.276 3.905 4.340 -0.266 0.000 0.209 29 L C 1.490 178.265 176.870 -0.158 0.000 1.094 29 L CA 2.589 57.336 54.840 -0.155 0.000 0.763 29 L CB -0.756 41.258 42.059 -0.074 0.000 0.908 29 L HN -0.775 7.418 8.230 -0.061 0.000 0.437 30 A N -5.161 117.595 122.820 -0.106 0.000 2.264 30 A HA -0.164 4.096 4.320 -0.099 0.000 0.207 30 A C 0.051 177.573 177.584 -0.103 0.000 1.196 30 A CA 1.678 53.659 52.037 -0.094 0.000 0.778 30 A CB -1.089 17.875 19.000 -0.060 0.000 0.779 30 A HN 0.186 8.180 8.150 -0.082 0.107 0.483 31 K N -3.534 116.788 120.400 -0.130 0.000 2.412 31 K HA 0.084 4.336 4.320 -0.114 0.000 0.201 31 K C 1.554 178.029 176.600 -0.207 0.000 1.275 31 K CA 1.311 57.518 56.287 -0.132 0.000 0.910 31 K CB 1.707 34.154 32.500 -0.088 0.000 1.346 31 K HN -0.458 7.495 8.250 -0.146 0.209 0.490 32 I N 0.638 121.037 120.570 -0.285 0.000 2.072 32 I HA -0.380 3.590 4.170 -0.333 0.000 0.235 32 I C 1.882 177.684 176.117 -0.526 0.000 1.058 32 I CA 4.903 65.937 61.300 -0.443 0.000 1.320 32 I CB 0.237 37.838 38.000 -0.664 0.000 1.047 32 I HN 0.458 8.408 8.210 -0.253 0.108 0.397 33 L N -2.716 118.172 121.223 -0.559 0.000 2.291 33 L HA -0.235 3.911 4.340 -0.324 0.000 0.214 33 L C 1.404 178.117 176.870 -0.262 0.000 1.120 33 L CA 3.228 57.856 54.840 -0.352 0.000 0.799 33 L CB -0.841 41.108 42.059 -0.183 0.000 0.925 33 L HN -0.544 7.348 8.230 -0.563 0.000 0.446 34 E N 0.297 120.348 120.200 -0.248 0.000 2.118 34 E HA -0.455 3.781 4.350 -0.189 0.000 0.195 34 E C 1.649 178.065 176.600 -0.307 0.000 0.992 34 E CA 3.200 59.469 56.400 -0.219 0.000 0.804 34 E CB -0.322 29.282 29.700 -0.160 0.000 0.741 34 E HN -0.512 7.667 8.360 -0.255 0.028 0.458 35 D N -0.999 119.172 120.400 -0.383 0.000 2.091 35 D HA -0.216 4.078 4.640 -0.576 0.000 0.199 35 D C 2.394 178.158 176.300 -0.893 0.000 0.980 35 D CA 3.056 56.688 54.000 -0.614 0.000 0.831 35 D CB -0.342 40.126 40.800 -0.553 0.000 0.987 35 D HN -0.236 7.847 8.370 -0.338 0.084 0.460 36 E N -0.702 119.099 120.200 -0.666 0.000 2.267 36 E HA -0.282 3.944 4.350 -0.442 -0.141 0.197 36 E C 2.591 179.050 176.600 -0.234 0.000 0.998 36 E CA 2.324 58.489 56.400 -0.392 0.000 0.830 36 E CB -0.844 28.785 29.700 -0.118 0.000 0.751 36 E HN -0.161 7.881 8.360 -0.530 0.000 0.491 37 E N -0.914 119.128 120.200 -0.264 0.000 2.106 37 E HA -0.255 4.017 4.350 -0.129 0.000 0.192 37 E C 2.062 178.507 176.600 -0.259 0.000 0.984 37 E CA 2.608 58.888 56.400 -0.200 0.000 0.806 37 E CB -0.022 29.570 29.700 -0.181 0.000 0.750 37 E HN -0.274 7.839 8.360 -0.323 0.052 0.458 38 K N -1.427 118.699 120.400 -0.457 0.000 2.076 38 K HA -0.155 3.829 4.320 -0.560 0.000 0.204 38 K C 2.183 178.403 176.600 -0.633 0.000 1.051 38 K CA 2.574 58.397 56.287 -0.773 0.000 0.949 38 K CB 0.132 31.739 32.500 -1.487 0.000 0.726 38 K HN -0.604 7.243 8.250 -0.510 0.097 0.443 39 H N 0.486 119.246 119.070 -0.515 0.000 2.319 39 H HA -0.345 4.279 4.556 0.113 0.000 0.297 39 H C 2.414 177.759 175.328 0.027 0.000 1.097 39 H CA 3.206 59.190 56.048 -0.106 0.000 1.285 39 H CB 0.221 29.958 29.762 -0.041 0.000 1.368 39 H HN 0.097 8.195 8.280 -0.303 0.000 0.495 40 I N -2.040 118.593 120.570 0.105 0.000 2.163 40 I HA -0.572 3.652 4.170 0.091 0.000 0.243 40 I C 1.971 178.137 176.117 0.081 0.000 1.085 40 I CA 4.560 65.906 61.300 0.077 0.000 1.347 40 I CB -0.402 37.620 38.000 0.037 0.000 1.044 40 I HN -0.673 7.574 8.210 0.061 0.000 0.408 41 E N -0.254 119.982 120.200 0.060 0.000 2.150 41 E HA -0.308 4.091 4.350 0.082 0.000 0.193 41 E C 2.386 179.124 176.600 0.230 0.000 0.985 41 E CA 2.932 59.391 56.400 0.099 0.000 0.814 41 E CB -0.515 29.220 29.700 0.059 0.000 0.752 41 E HN -0.532 7.830 8.360 0.003 0.000 0.466 42 W N -0.375 120.945 121.300 0.034 0.000 2.338 42 W HA -0.288 4.380 4.660 0.013 0.000 0.304 42 W C 2.681 179.195 176.519 -0.008 0.000 1.212 42 W CA 2.612 59.965 57.345 0.014 0.000 1.264 42 W CB -0.525 28.946 29.460 0.018 0.000 1.142 42 W HN 0.501 8.659 8.180 0.249 0.171 0.512 43 L N -3.605 117.743 121.223 0.207 0.000 2.083 43 L HA -0.428 3.957 4.340 0.075 0.000 0.209 43 L C 2.130 179.040 176.870 0.066 0.000 1.083 43 L CA 3.026 57.925 54.840 0.098 0.000 0.752 43 L CB -0.570 41.533 42.059 0.073 0.000 0.899 43 L HN -0.147 8.220 8.230 0.229 0.000 0.433 44 E N -1.876 118.369 120.200 0.075 0.000 2.076 44 E HA -0.198 4.163 4.350 0.018 0.000 0.190 44 E C 2.936 179.563 176.600 0.044 0.000 0.979 44 E CA 2.544 58.970 56.400 0.044 0.000 0.807 44 E CB 0.331 30.057 29.700 0.043 0.000 0.761 44 E HN -0.718 7.620 8.360 0.103 0.084 0.454 45 T N 2.001 116.597 114.554 0.071 0.000 2.760 45 T HA -0.318 4.062 4.350 0.049 0.000 0.269 45 T C 2.303 177.021 174.700 0.030 0.000 1.047 45 T CA 4.536 66.671 62.100 0.058 0.000 1.139 45 T CB -0.404 68.517 68.868 0.089 0.000 0.855 45 T HN 0.465 8.661 8.240 0.105 0.108 0.471 46 I N -0.698 119.887 120.570 0.024 0.000 2.286 46 I HA -0.322 3.847 4.170 -0.000 0.000 0.248 46 I C 1.505 177.626 176.117 0.006 0.000 1.115 46 I CA 1.299 62.604 61.300 0.008 0.000 1.392 46 I CB -1.007 36.997 38.000 0.006 0.000 1.065 46 I HN -0.369 7.840 8.210 0.039 0.024 0.418 47 L N -5.702 115.524 121.223 0.005 0.000 2.362 47 L HA -0.076 4.262 4.340 -0.003 0.000 0.219 47 L C 0.408 177.277 176.870 -0.001 0.000 1.134 47 L CA 1.049 55.888 54.840 -0.003 0.000 0.807 47 L CB 0.230 42.279 42.059 -0.016 0.000 0.927 47 L HN -0.513 7.588 8.230 0.010 0.134 0.447 48 G N 0.000 108.802 108.800 0.003 0.000 5.446 48 G HA2 0.000 nan 3.960 nan 0.000 0.244 48 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 48 G CA 0.000 45.102 45.100 0.004 0.000 0.502 48 G HN 0.000 8.243 8.290 0.007 0.051 0.925