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 2otk_1_E DATA FIRST_RESID 14 DATA SEQUENCE GEIVYLPNLN PDQLCAFIHS LHDDPSQSAN LLAEAKKLND AQA 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 14 G C 0.000 174.919 174.900 0.032 0.000 0.946 14 G CA 0.000 45.114 45.100 0.024 0.000 0.502 15 E N 4.291 124.511 120.200 0.034 0.000 2.223 15 E HA 0.189 4.565 4.350 0.044 0.000 0.282 15 E C -0.346 176.286 176.600 0.053 0.000 1.046 15 E CA -0.246 56.180 56.400 0.043 0.000 0.857 15 E CB 0.744 30.467 29.700 0.038 0.000 1.055 15 E HN 0.045 8.423 8.360 0.029 0.000 0.409 16 I N 4.162 124.778 120.570 0.077 0.000 2.354 16 I HA 0.176 4.379 4.170 0.055 0.000 0.292 16 I C -0.295 175.911 176.117 0.148 0.000 0.989 16 I CA -0.508 60.851 61.300 0.098 0.000 1.188 16 I CB 1.022 39.108 38.000 0.143 0.000 1.342 16 I HN 0.260 8.519 8.210 0.081 0.000 0.457 17 V N 6.296 126.258 119.914 0.080 0.000 2.630 17 V HA 0.162 4.378 4.120 0.160 0.000 0.305 17 V C -1.149 174.947 176.094 0.004 0.000 1.046 17 V CA -0.613 61.742 62.300 0.092 0.000 0.934 17 V CB 1.503 33.344 31.823 0.029 0.000 1.003 17 V HN 0.143 8.343 8.190 0.016 0.000 0.451 18 Y N 2.946 123.234 120.300 -0.021 0.000 2.361 18 Y HA 0.185 4.725 4.550 -0.016 0.000 0.337 18 Y C -1.002 174.869 175.900 -0.049 0.000 0.965 18 Y CA -0.374 57.711 58.100 -0.025 0.000 1.091 18 Y CB 2.585 41.035 38.460 -0.017 0.000 1.182 18 Y HN -0.057 8.376 8.280 0.255 0.000 0.450 19 L N 2.882 124.116 121.223 0.019 0.000 2.732 19 L HA 0.455 4.782 4.340 -0.023 0.000 0.246 19 L C -0.850 176.020 176.870 -0.001 0.000 1.407 19 L CA -1.855 52.967 54.840 -0.031 0.000 0.861 19 L CB 0.456 42.434 42.059 -0.136 0.000 1.161 19 L HN 0.393 8.602 8.230 -0.036 0.000 0.510 20 P HA -0.025 4.420 4.420 0.041 0.000 0.221 20 P C -0.093 177.216 177.300 0.015 0.000 1.150 20 P CA 1.481 64.606 63.100 0.041 0.000 0.800 20 P CB 0.299 32.036 31.700 0.063 0.000 0.787 21 N N -3.229 115.473 118.700 0.003 0.000 2.457 21 N HA -0.130 4.610 4.740 -0.001 0.000 0.180 21 N C -0.530 174.971 175.510 -0.015 0.000 1.050 21 N CA 0.390 53.437 53.050 -0.006 0.000 0.906 21 N CB -0.118 38.362 38.487 -0.011 0.000 0.968 21 N HN 0.284 8.629 8.380 0.005 0.038 0.445 22 L N -0.407 120.800 121.223 -0.026 0.000 2.331 22 L HA -0.030 4.294 4.340 -0.027 0.000 0.278 22 L C -0.601 176.264 176.870 -0.008 0.000 1.106 22 L CA -0.064 54.758 54.840 -0.030 0.000 0.824 22 L CB 0.619 42.639 42.059 -0.066 0.000 1.142 22 L HN -0.852 7.213 8.230 -0.031 0.147 0.443 23 N N 3.675 122.376 118.700 0.001 0.000 2.444 23 N HA 0.007 4.753 4.740 0.010 0.000 0.255 23 N C -0.679 174.844 175.510 0.022 0.000 1.255 23 N CA -1.321 51.736 53.050 0.011 0.000 0.933 23 N CB -0.478 38.016 38.487 0.012 0.000 1.143 23 N HN -0.072 8.308 8.380 -0.001 0.000 0.453 24 P HA -0.312 4.130 4.420 0.036 0.000 0.216 24 P C 0.618 177.948 177.300 0.050 0.000 1.150 24 P CA 2.709 65.830 63.100 0.035 0.000 0.843 24 P CB -0.039 31.678 31.700 0.028 0.000 0.787 25 D N -2.942 117.484 120.400 0.043 0.000 2.117 25 D HA -0.287 4.386 4.640 0.055 0.000 0.197 25 D C 2.394 178.736 176.300 0.069 0.000 0.987 25 D CA 3.904 57.934 54.000 0.050 0.000 0.829 25 D CB -0.723 40.096 40.800 0.033 0.000 0.961 25 D HN 0.124 8.499 8.370 0.032 0.015 0.460 26 Q N 0.707 120.542 119.800 0.059 0.000 2.046 26 Q HA -0.215 4.173 4.340 0.080 0.000 0.200 26 Q C 2.541 178.612 176.000 0.119 0.000 0.975 26 Q CA 3.142 58.987 55.803 0.071 0.000 0.836 26 Q CB -0.021 28.736 28.738 0.031 0.000 0.896 26 Q HN -0.361 8.130 8.270 0.042 -0.196 0.428 27 L N -1.122 120.160 121.223 0.098 0.000 2.083 27 L HA -0.410 4.038 4.340 0.181 0.000 0.209 27 L C 2.147 179.132 176.870 0.191 0.000 1.083 27 L CA 3.244 58.171 54.840 0.144 0.000 0.752 27 L CB -0.290 41.817 42.059 0.080 0.000 0.899 27 L HN 0.422 8.690 8.230 0.063 0.000 0.433 28 C N -1.277 118.116 119.300 0.154 0.000 2.446 28 C HA -0.351 4.202 4.460 0.155 0.000 0.277 28 C C 2.416 177.588 174.990 0.304 0.000 1.275 28 C CA 4.180 63.319 59.018 0.202 0.000 1.727 28 C CB -2.205 25.644 27.740 0.182 0.000 2.010 28 C HN 0.334 8.442 8.230 0.121 0.196 0.486 29 A N 1.463 124.414 122.820 0.218 0.000 1.877 29 A HA -0.330 4.090 4.320 0.166 0.000 0.216 29 A C 1.247 178.959 177.584 0.215 0.000 1.186 29 A CA 3.311 55.462 52.037 0.189 0.000 0.620 29 A CB -0.842 18.238 19.000 0.132 0.000 0.822 29 A HN 0.308 8.381 8.150 0.172 0.180 0.443 30 F N 0.713 120.706 119.950 0.072 0.000 2.075 30 F HA -0.276 4.279 4.527 0.047 0.000 0.297 30 F C 1.818 177.646 175.800 0.046 0.000 1.113 30 F CA 2.902 60.931 58.000 0.048 0.000 1.218 30 F CB 0.332 39.347 39.000 0.026 0.000 0.984 30 F HN 0.203 8.602 8.300 0.345 0.109 0.472 31 I N -1.490 119.074 120.570 -0.010 0.000 2.361 31 I HA -0.667 3.320 4.170 -0.304 0.000 0.251 31 I C 1.916 177.912 176.117 -0.202 0.000 1.133 31 I CA 4.130 65.326 61.300 -0.172 0.000 1.413 31 I CB -0.386 37.562 38.000 -0.087 0.000 1.073 31 I HN 0.506 8.732 8.210 0.218 0.115 0.424 32 H N -0.327 118.713 119.070 -0.050 0.000 2.333 32 H HA -0.271 4.288 4.556 0.004 0.000 0.302 32 H C 2.572 177.884 175.328 -0.027 0.000 1.075 32 H CA 4.995 61.034 56.048 -0.016 0.000 1.348 32 H CB 0.086 29.847 29.762 -0.002 0.000 1.393 32 H HN -0.054 8.190 8.280 0.117 0.107 0.509 33 S N 1.182 116.913 115.700 0.051 0.000 2.382 33 S HA -0.268 4.212 4.470 0.016 0.000 0.228 33 S C 2.046 176.569 174.600 -0.128 0.000 1.027 33 S CA 3.821 62.006 58.200 -0.024 0.000 0.991 33 S CB -0.048 63.143 63.200 -0.016 0.000 0.823 33 S HN 0.039 8.393 8.310 0.073 0.000 0.469 34 L N 2.862 123.908 121.223 -0.296 0.000 2.046 34 L HA -0.294 3.840 4.340 -0.343 0.000 0.208 34 L C 0.833 177.598 176.870 -0.176 0.000 1.077 34 L CA 2.802 57.419 54.840 -0.371 0.000 0.747 34 L CB -0.556 41.079 42.059 -0.707 0.000 0.896 34 L HN 0.502 8.389 8.230 -0.365 0.123 0.432 35 H N -1.636 117.315 119.070 -0.199 0.000 2.333 35 H HA -0.242 4.238 4.556 -0.127 0.000 0.302 35 H C 1.680 176.959 175.328 -0.082 0.000 1.075 35 H CA 3.422 59.390 56.048 -0.133 0.000 1.348 35 H CB 0.102 29.779 29.762 -0.142 0.000 1.393 35 H HN -0.447 7.729 8.280 -0.043 0.079 0.509 36 D N -1.161 119.222 120.400 -0.030 0.000 2.144 36 D HA -0.174 4.427 4.640 -0.064 0.000 0.199 36 D C 0.556 176.797 176.300 -0.099 0.000 0.984 36 D CA 2.565 56.535 54.000 -0.050 0.000 0.834 36 D CB 0.772 41.589 40.800 0.028 0.000 0.955 36 D HN 0.014 8.313 8.370 0.066 0.111 0.465 37 D N -1.952 118.391 120.400 -0.096 0.000 2.434 37 D HA 0.417 5.009 4.640 -0.081 0.000 0.275 37 D C -2.185 174.053 176.300 -0.102 0.000 1.172 37 D CA -2.334 51.615 54.000 -0.086 0.000 0.916 37 D CB 0.837 41.604 40.800 -0.055 0.000 1.041 37 D HN -0.353 7.949 8.370 -0.092 0.013 0.501 38 P HA -0.096 4.356 4.420 -0.115 -0.101 0.219 38 P C 1.004 178.262 177.300 -0.069 0.000 1.150 38 P CA 1.425 64.460 63.100 -0.109 0.000 0.814 38 P CB 0.800 32.424 31.700 -0.127 0.000 0.787 39 S N -2.612 113.053 115.700 -0.059 0.000 2.382 39 S HA -0.330 4.120 4.470 -0.034 0.000 0.228 39 S C 1.476 176.060 174.600 -0.028 0.000 1.027 39 S CA 2.550 60.727 58.200 -0.038 0.000 0.991 39 S CB -0.615 62.565 63.200 -0.033 0.000 0.823 39 S HN 0.413 8.663 8.310 -0.067 0.020 0.469 40 Q N -0.841 118.940 119.800 -0.032 0.000 2.280 40 Q HA 0.107 4.442 4.340 -0.008 0.000 0.202 40 Q C 0.626 176.616 176.000 -0.018 0.000 0.903 40 Q CA 0.408 56.200 55.803 -0.018 0.000 0.948 40 Q CB 0.059 28.788 28.738 -0.016 0.000 1.058 40 Q HN -0.443 7.692 8.270 -0.044 0.109 0.493 41 S N 0.956 116.636 115.700 -0.034 0.000 2.374 41 S HA -0.372 4.053 4.470 -0.075 0.000 0.227 41 S C 0.986 175.598 174.600 0.021 0.000 1.037 41 S CA 4.034 62.213 58.200 -0.036 0.000 1.024 41 S CB -0.185 62.989 63.200 -0.044 0.000 0.861 41 S HN -0.090 7.980 8.310 -0.041 0.215 0.456 42 A N 1.408 124.242 122.820 0.024 0.000 1.873 42 A HA -0.248 4.105 4.320 0.055 0.000 0.215 42 A C 1.889 179.507 177.584 0.057 0.000 1.186 42 A CA 2.826 54.889 52.037 0.042 0.000 0.616 42 A CB -0.693 18.323 19.000 0.027 0.000 0.823 42 A HN 0.425 8.571 8.150 0.008 0.010 0.442 43 N N -1.646 117.079 118.700 0.043 0.000 2.084 43 N HA -0.332 4.435 4.740 0.045 0.000 0.190 43 N C 2.364 177.921 175.510 0.079 0.000 1.030 43 N CA 3.586 56.665 53.050 0.048 0.000 0.849 43 N CB -0.159 38.347 38.487 0.032 0.000 1.012 43 N HN -0.228 8.169 8.380 0.028 0.000 0.423 44 L N -0.550 120.727 121.223 0.089 0.000 2.079 44 L HA -0.382 4.042 4.340 0.141 0.000 0.210 44 L C 1.738 178.806 176.870 0.329 0.000 1.081 44 L CA 3.200 58.134 54.840 0.156 0.000 0.752 44 L CB -0.302 41.794 42.059 0.061 0.000 0.896 44 L HN 0.479 8.634 8.230 0.055 0.108 0.433 45 L N -1.505 119.902 121.223 0.307 0.000 2.083 45 L HA -0.427 4.259 4.340 0.575 0.000 0.209 45 L C 1.595 178.546 176.870 0.136 0.000 1.083 45 L CA 2.705 57.745 54.840 0.334 0.000 0.752 45 L CB -0.461 41.742 42.059 0.239 0.000 0.899 45 L HN -0.219 8.039 8.230 0.194 0.089 0.433 46 A N -1.932 120.949 122.820 0.102 0.000 1.948 46 A HA -0.370 3.973 4.320 0.039 0.000 0.220 46 A C 2.055 179.662 177.584 0.038 0.000 1.177 46 A CA 3.695 55.764 52.037 0.054 0.000 0.636 46 A CB -1.064 17.964 19.000 0.047 0.000 0.815 46 A HN -0.124 7.985 8.150 0.111 0.107 0.449 47 E N -1.977 118.263 120.200 0.066 0.000 2.107 47 E HA -0.253 4.115 4.350 0.030 0.000 0.191 47 E C 2.257 178.849 176.600 -0.014 0.000 0.982 47 E CA 2.426 58.854 56.400 0.047 0.000 0.809 47 E CB -0.679 29.076 29.700 0.092 0.000 0.756 47 E HN -0.602 7.696 8.360 0.108 0.126 0.459 48 A N 0.120 122.894 122.820 -0.077 0.000 1.969 48 A HA -0.219 3.924 4.320 -0.295 0.000 0.218 48 A C 2.302 179.754 177.584 -0.219 0.000 1.169 48 A CA 2.866 54.700 52.037 -0.339 0.000 0.635 48 A CB -0.682 17.679 19.000 -1.064 0.000 0.810 48 A HN -0.200 7.864 8.150 0.028 0.103 0.445 49 K N -1.840 118.489 120.400 -0.119 0.000 2.097 49 K HA -0.274 3.998 4.320 -0.080 0.000 0.205 49 K C 2.412 178.984 176.600 -0.047 0.000 1.050 49 K CA 3.293 59.540 56.287 -0.067 0.000 0.938 49 K CB -0.330 32.156 32.500 -0.024 0.000 0.718 49 K HN 0.420 8.418 8.250 -0.078 0.205 0.442 50 K N 0.435 120.814 120.400 -0.035 0.000 2.097 50 K HA -0.272 4.039 4.320 -0.015 0.000 0.206 50 K C 2.379 178.960 176.600 -0.032 0.000 1.049 50 K CA 3.339 59.613 56.287 -0.021 0.000 0.933 50 K CB -0.136 32.360 32.500 -0.006 0.000 0.717 50 K HN -0.365 7.655 8.250 -0.031 0.212 0.442 51 L N -1.009 120.181 121.223 -0.054 0.000 2.093 51 L HA -0.421 3.897 4.340 -0.036 0.000 0.208 51 L C 1.448 178.283 176.870 -0.059 0.000 1.085 51 L CA 3.363 58.168 54.840 -0.059 0.000 0.755 51 L CB -0.658 41.347 42.059 -0.090 0.000 0.904 51 L HN 0.439 8.412 8.230 -0.070 0.215 0.435 52 N N -0.820 117.836 118.700 -0.073 0.000 2.149 52 N HA -0.440 4.266 4.740 -0.055 0.000 0.188 52 N C 1.516 177.008 175.510 -0.030 0.000 1.019 52 N CA 3.637 56.655 53.050 -0.053 0.000 0.857 52 N CB 0.081 38.538 38.487 -0.050 0.000 0.997 52 N HN 0.358 8.461 8.380 -0.093 0.222 0.426 53 D N -1.545 118.840 120.400 -0.026 0.000 2.183 53 D HA -0.066 4.566 4.640 -0.014 0.000 0.205 53 D C 1.621 177.913 176.300 -0.014 0.000 0.962 53 D CA 2.366 56.356 54.000 -0.016 0.000 0.849 53 D CB 0.177 40.969 40.800 -0.013 0.000 0.978 53 D HN -0.517 7.717 8.370 -0.031 0.117 0.488 54 A N -0.467 122.343 122.820 -0.017 0.000 2.014 54 A HA -0.110 4.205 4.320 -0.009 0.000 0.218 54 A C 1.608 179.184 177.584 -0.012 0.000 1.163 54 A CA 2.315 54.344 52.037 -0.012 0.000 0.652 54 A CB 0.277 19.270 19.000 -0.012 0.000 0.808 54 A HN 0.229 8.162 8.150 -0.022 0.204 0.449 55 Q N -5.337 114.453 119.800 -0.017 0.000 2.282 55 Q HA 0.014 4.348 4.340 -0.010 0.000 0.206 55 Q C -0.588 175.405 176.000 -0.011 0.000 0.878 55 Q CA -0.805 54.990 55.803 -0.014 0.000 0.944 55 Q CB 1.249 29.975 28.738 -0.019 0.000 1.100 55 Q HN 0.338 8.462 8.270 -0.022 0.133 0.509 56 A N 0.000 122.813 122.820 -0.011 0.000 2.254 56 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 56 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 56 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 56 A HN 0.000 7.945 8.150 -0.013 0.197 0.486