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_F 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 3.980 3.960 0.033 0.000 0.244 14 G C 0.000 174.924 174.900 0.041 0.000 0.946 14 G CA 0.000 45.119 45.100 0.032 0.000 0.502 15 E N 0.539 120.765 120.200 0.043 0.000 2.398 15 E HA 0.039 4.415 4.350 0.043 0.000 0.263 15 E C -0.710 175.933 176.600 0.071 0.000 1.046 15 E CA 0.137 56.567 56.400 0.050 0.000 0.908 15 E CB 0.772 30.499 29.700 0.045 0.000 0.963 15 E HN -0.080 8.303 8.360 0.039 0.000 0.431 16 I N 3.617 124.239 120.570 0.087 0.000 2.530 16 I HA 0.217 4.466 4.170 0.132 0.000 0.297 16 I C -0.859 175.354 176.117 0.160 0.000 1.011 16 I CA -0.724 60.658 61.300 0.138 0.000 1.107 16 I CB 1.397 39.504 38.000 0.179 0.000 1.285 16 I HN -0.038 8.215 8.210 0.070 0.000 0.436 17 V N 5.760 125.785 119.914 0.184 0.000 2.483 17 V HA 0.123 4.331 4.120 0.146 0.000 0.297 17 V C -1.455 174.747 176.094 0.180 0.000 1.027 17 V CA -0.635 61.756 62.300 0.151 0.000 0.855 17 V CB 1.588 33.448 31.823 0.061 0.000 0.995 17 V HN 0.129 8.420 8.190 0.168 0.000 0.424 18 Y N 5.322 125.604 120.300 -0.030 0.000 2.323 18 Y HA 0.071 4.612 4.550 -0.015 0.000 0.331 18 Y C -0.679 175.182 175.900 -0.066 0.000 1.092 18 Y CA -0.425 57.657 58.100 -0.031 0.000 1.150 18 Y CB 1.515 39.964 38.460 -0.017 0.000 1.200 18 Y HN 0.074 8.546 8.280 0.318 0.000 0.472 19 L N 3.688 124.883 121.223 -0.047 0.000 2.599 19 L HA 0.423 4.722 4.340 -0.068 0.000 0.241 19 L C -1.292 175.564 176.870 -0.022 0.000 1.207 19 L CA -3.493 51.303 54.840 -0.073 0.000 0.987 19 L CB -1.346 40.619 42.059 -0.156 0.000 1.318 19 L HN 0.249 8.386 8.230 -0.155 0.000 0.458 20 P HA 0.075 4.517 4.420 0.037 0.000 0.215 20 P C 0.210 177.517 177.300 0.012 0.000 1.160 20 P CA 0.906 64.028 63.100 0.036 0.000 0.869 20 P CB 0.426 32.166 31.700 0.066 0.000 0.782 21 N N -1.497 117.206 118.700 0.004 0.000 2.449 21 N HA -0.014 4.727 4.740 0.001 0.000 0.191 21 N C -0.170 175.332 175.510 -0.013 0.000 1.161 21 N CA 0.211 53.259 53.050 -0.003 0.000 0.863 21 N CB -0.009 38.476 38.487 -0.003 0.000 0.980 21 N HN 0.134 8.519 8.380 0.008 0.000 0.458 22 L N -0.164 121.045 121.223 -0.024 0.000 2.464 22 L HA 0.006 4.325 4.340 -0.035 0.000 0.264 22 L C -0.502 176.358 176.870 -0.017 0.000 1.199 22 L CA -0.128 54.691 54.840 -0.035 0.000 0.818 22 L CB 1.256 43.275 42.059 -0.068 0.000 1.102 22 L HN -0.600 7.528 8.230 -0.024 0.088 0.473 23 N N 1.963 120.656 118.700 -0.011 0.000 2.518 23 N HA 0.251 4.991 4.740 -0.000 0.000 0.283 23 N C -1.160 174.355 175.510 0.009 0.000 1.119 23 N CA -1.916 51.134 53.050 -0.000 0.000 0.983 23 N CB 1.103 39.591 38.487 0.002 0.000 1.139 23 N HN -0.091 8.280 8.380 -0.015 0.000 0.465 24 P HA -0.282 4.152 4.420 0.023 0.000 0.216 24 P C 0.820 178.138 177.300 0.030 0.000 1.153 24 P CA 2.439 65.551 63.100 0.020 0.000 0.858 24 P CB 0.166 31.875 31.700 0.015 0.000 0.789 25 D N -2.734 117.680 120.400 0.024 0.000 2.144 25 D HA -0.306 4.351 4.640 0.028 0.000 0.199 25 D C 2.395 178.720 176.300 0.042 0.000 0.984 25 D CA 3.637 57.654 54.000 0.027 0.000 0.834 25 D CB -0.659 40.150 40.800 0.016 0.000 0.955 25 D HN 0.262 8.949 8.370 0.017 -0.307 0.465 26 Q N 0.418 120.242 119.800 0.040 0.000 2.124 26 Q HA -0.198 4.177 4.340 0.058 0.000 0.202 26 Q C 2.345 178.412 176.000 0.113 0.000 0.977 26 Q CA 2.795 58.631 55.803 0.056 0.000 0.850 26 Q CB -0.380 28.371 28.738 0.021 0.000 0.901 26 Q HN -0.733 7.599 8.270 0.027 -0.045 0.429 27 L N -0.706 120.577 121.223 0.100 0.000 2.046 27 L HA -0.436 4.052 4.340 0.247 0.000 0.208 27 L C 1.696 178.678 176.870 0.188 0.000 1.077 27 L CA 3.499 58.441 54.840 0.169 0.000 0.747 27 L CB -0.142 41.978 42.059 0.101 0.000 0.896 27 L HN -0.036 8.124 8.230 0.061 0.107 0.432 28 C N -0.940 118.428 119.300 0.113 0.000 2.432 28 C HA -0.475 4.033 4.460 0.081 0.000 0.277 28 C C 1.966 177.028 174.990 0.120 0.000 1.249 28 C CA 3.789 62.862 59.018 0.092 0.000 1.725 28 C CB -2.063 25.713 27.740 0.060 0.000 2.028 28 C HN -0.037 8.169 8.230 0.086 0.075 0.477 29 A N 0.189 123.078 122.820 0.115 0.000 1.933 29 A HA -0.348 4.013 4.320 0.068 0.000 0.218 29 A C 1.335 179.026 177.584 0.178 0.000 1.175 29 A CA 3.094 55.196 52.037 0.108 0.000 0.628 29 A CB -0.915 18.128 19.000 0.071 0.000 0.814 29 A HN 0.029 8.239 8.150 0.100 0.000 0.444 30 F N 1.079 121.060 119.950 0.051 0.000 2.075 30 F HA -0.283 4.272 4.527 0.047 0.000 0.297 30 F C 1.941 177.780 175.800 0.065 0.000 1.113 30 F CA 2.028 60.056 58.000 0.048 0.000 1.218 30 F CB 0.126 39.140 39.000 0.024 0.000 0.984 30 F HN 0.140 8.419 8.300 0.306 0.205 0.472 31 I N -1.093 119.366 120.570 -0.184 0.000 2.335 31 I HA -0.684 3.155 4.170 -0.552 0.000 0.251 31 I C 1.534 177.561 176.117 -0.150 0.000 1.129 31 I CA 4.242 65.374 61.300 -0.280 0.000 1.402 31 I CB -0.618 37.325 38.000 -0.094 0.000 1.069 31 I HN 0.550 8.709 8.210 0.093 0.108 0.424 32 H N 0.842 119.854 119.070 -0.097 0.000 2.321 32 H HA -0.364 4.181 4.556 -0.018 0.000 0.300 32 H C 2.078 177.389 175.328 -0.028 0.000 1.087 32 H CA 4.037 60.065 56.048 -0.034 0.000 1.319 32 H CB 0.613 30.372 29.762 -0.006 0.000 1.379 32 H HN -0.084 8.170 8.280 0.121 0.099 0.501 33 S N -0.230 115.542 115.700 0.119 0.000 2.383 33 S HA -0.222 4.521 4.470 0.142 -0.187 0.227 33 S C 2.400 176.963 174.600 -0.062 0.000 1.026 33 S CA 3.704 61.941 58.200 0.062 0.000 0.981 33 S CB -0.443 62.801 63.200 0.072 0.000 0.818 33 S HN -0.154 8.140 8.310 0.106 0.080 0.472 34 L N 1.511 122.604 121.223 -0.216 0.000 2.083 34 L HA -0.371 3.858 4.340 -0.185 0.000 0.209 34 L C 1.891 178.694 176.870 -0.111 0.000 1.083 34 L CA 3.053 57.757 54.840 -0.226 0.000 0.752 34 L CB -0.452 41.375 42.059 -0.385 0.000 0.899 34 L HN -0.263 7.687 8.230 -0.326 0.084 0.433 35 H N -1.578 117.375 119.070 -0.194 0.000 2.403 35 H HA -0.240 4.229 4.556 -0.146 0.000 0.298 35 H C 2.193 177.436 175.328 -0.142 0.000 1.059 35 H CA 3.056 58.997 56.048 -0.178 0.000 1.363 35 H CB 0.332 29.949 29.762 -0.242 0.000 1.410 35 H HN -0.660 7.495 8.280 -0.043 0.099 0.528 36 D N -0.817 119.510 120.400 -0.122 0.000 2.158 36 D HA -0.249 4.319 4.640 -0.121 0.000 0.197 36 D C 0.252 176.475 176.300 -0.129 0.000 0.995 36 D CA 2.600 56.540 54.000 -0.099 0.000 0.846 36 D CB 0.595 41.417 40.800 0.037 0.000 0.941 36 D HN -0.275 7.985 8.370 -0.046 0.082 0.456 37 D N -3.838 116.496 120.400 -0.111 0.000 2.591 37 D HA 0.411 4.982 4.640 -0.116 0.000 0.222 37 D C -2.178 174.073 176.300 -0.082 0.000 1.360 37 D CA -2.100 51.844 54.000 -0.092 0.000 0.967 37 D CB 1.900 42.671 40.800 -0.047 0.000 1.456 37 D HN -0.796 7.505 8.370 -0.096 0.011 0.588 38 P HA -0.129 4.248 4.420 -0.070 0.000 0.216 38 P C 1.219 178.497 177.300 -0.036 0.000 1.150 38 P CA 1.683 64.743 63.100 -0.066 0.000 0.843 38 P CB 0.801 32.462 31.700 -0.064 0.000 0.787 39 S N -2.518 113.164 115.700 -0.030 0.000 2.382 39 S HA -0.364 4.100 4.470 -0.009 0.000 0.228 39 S C 2.053 176.651 174.600 -0.002 0.000 1.027 39 S CA 3.919 62.111 58.200 -0.013 0.000 0.991 39 S CB -0.883 62.309 63.200 -0.012 0.000 0.823 39 S HN -0.319 8.128 8.310 -0.039 -0.161 0.469 40 Q N 0.708 120.505 119.800 -0.005 0.000 2.297 40 Q HA -0.129 4.222 4.340 0.019 0.000 0.204 40 Q C 2.103 178.118 176.000 0.026 0.000 0.962 40 Q CA 2.330 58.140 55.803 0.012 0.000 0.879 40 Q CB -0.002 28.742 28.738 0.010 0.000 0.947 40 Q HN -0.568 7.581 8.270 -0.018 0.110 0.462 41 S N 0.015 115.719 115.700 0.007 0.000 2.380 41 S HA -0.400 4.073 4.470 0.004 0.000 0.229 41 S C 1.351 175.998 174.600 0.078 0.000 1.043 41 S CA 3.711 61.922 58.200 0.019 0.000 1.038 41 S CB -0.682 62.509 63.200 -0.014 0.000 0.872 41 S HN -0.573 7.587 8.310 -0.013 0.142 0.456 42 A N 1.780 124.634 122.820 0.057 0.000 1.877 42 A HA -0.361 4.004 4.320 0.075 0.000 0.216 42 A C 1.959 179.586 177.584 0.073 0.000 1.186 42 A CA 3.181 55.257 52.037 0.064 0.000 0.620 42 A CB -0.615 18.409 19.000 0.041 0.000 0.822 42 A HN -0.435 7.727 8.150 0.035 0.009 0.443 43 N N -0.955 117.782 118.700 0.062 0.000 2.142 43 N HA -0.284 4.487 4.740 0.051 0.000 0.186 43 N C 2.155 177.718 175.510 0.088 0.000 1.023 43 N CA 3.381 56.468 53.050 0.060 0.000 0.852 43 N CB -0.248 38.267 38.487 0.046 0.000 0.998 43 N HN -0.784 7.558 8.380 0.050 0.069 0.424 44 L N -0.115 121.183 121.223 0.126 0.000 2.131 44 L HA -0.266 4.176 4.340 0.170 0.000 0.210 44 L C 2.220 179.252 176.870 0.270 0.000 1.092 44 L CA 3.083 58.051 54.840 0.212 0.000 0.759 44 L CB -0.366 41.844 42.059 0.252 0.000 0.903 44 L HN 0.679 8.860 8.230 0.106 0.112 0.435 45 L N -1.566 119.804 121.223 0.245 0.000 2.083 45 L HA -0.380 4.081 4.340 0.202 0.000 0.209 45 L C 1.659 178.560 176.870 0.051 0.000 1.083 45 L CA 3.484 58.429 54.840 0.175 0.000 0.752 45 L CB -0.949 41.205 42.059 0.159 0.000 0.899 45 L HN 0.160 8.298 8.230 0.203 0.214 0.433 46 A N -0.684 122.170 122.820 0.056 0.000 1.845 46 A HA -0.399 3.932 4.320 0.018 0.000 0.215 46 A C 2.086 179.673 177.584 0.005 0.000 1.195 46 A CA 3.240 55.292 52.037 0.026 0.000 0.616 46 A CB -0.899 18.119 19.000 0.031 0.000 0.832 46 A HN -0.637 7.444 8.150 0.077 0.116 0.443 47 E N -1.173 119.038 120.200 0.019 0.000 2.085 47 E HA -0.440 3.911 4.350 0.000 0.000 0.194 47 E C 2.473 179.049 176.600 -0.041 0.000 0.994 47 E CA 2.855 59.258 56.400 0.004 0.000 0.801 47 E CB -0.067 29.652 29.700 0.032 0.000 0.743 47 E HN -0.548 7.838 8.360 0.043 0.000 0.453 48 A N -0.800 121.968 122.820 -0.086 0.000 1.908 48 A HA -0.270 3.910 4.320 -0.232 0.000 0.218 48 A C 1.732 179.174 177.584 -0.238 0.000 1.181 48 A CA 3.222 55.090 52.037 -0.281 0.000 0.627 48 A CB -0.830 17.707 19.000 -0.771 0.000 0.818 48 A HN 0.552 8.576 8.150 -0.023 0.112 0.445 49 K N -1.901 118.405 120.400 -0.157 0.000 2.097 49 K HA -0.260 3.993 4.320 -0.111 0.000 0.205 49 K C 2.323 178.887 176.600 -0.061 0.000 1.050 49 K CA 2.824 59.054 56.287 -0.094 0.000 0.938 49 K CB -0.090 32.385 32.500 -0.042 0.000 0.718 49 K HN -0.022 7.963 8.250 -0.123 0.191 0.442 50 K N -0.588 119.784 120.400 -0.048 0.000 2.147 50 K HA -0.277 4.029 4.320 -0.023 0.000 0.205 50 K C 2.486 179.065 176.600 -0.035 0.000 1.049 50 K CA 3.063 59.332 56.287 -0.030 0.000 0.936 50 K CB -0.208 32.281 32.500 -0.018 0.000 0.722 50 K HN -0.096 7.919 8.250 -0.048 0.206 0.446 51 L N -1.508 119.683 121.223 -0.053 0.000 2.083 51 L HA -0.469 3.852 4.340 -0.033 0.000 0.209 51 L C 1.467 178.310 176.870 -0.046 0.000 1.083 51 L CA 3.070 57.881 54.840 -0.049 0.000 0.752 51 L CB -0.682 41.337 42.059 -0.067 0.000 0.899 51 L HN 0.210 8.288 8.230 -0.069 0.110 0.433 52 N N -0.769 117.896 118.700 -0.058 0.000 2.149 52 N HA -0.445 4.272 4.740 -0.039 0.000 0.188 52 N C 0.266 175.763 175.510 -0.023 0.000 1.019 52 N CA 3.662 56.688 53.050 -0.040 0.000 0.857 52 N CB -0.334 38.130 38.487 -0.038 0.000 0.997 52 N HN -0.448 7.787 8.380 -0.078 0.098 0.426 53 D N -3.285 117.102 120.400 -0.022 0.000 2.183 53 D HA -0.126 4.507 4.640 -0.011 0.000 0.205 53 D C 0.988 177.280 176.300 -0.013 0.000 0.962 53 D CA 1.413 55.404 54.000 -0.015 0.000 0.849 53 D CB 0.328 41.120 40.800 -0.013 0.000 0.978 53 D HN -0.814 7.417 8.370 -0.028 0.122 0.488 54 A N -1.141 121.669 122.820 -0.016 0.000 1.969 54 A HA -0.135 4.179 4.320 -0.010 0.000 0.218 54 A C 1.790 179.367 177.584 -0.011 0.000 1.169 54 A CA 2.121 54.151 52.037 -0.012 0.000 0.635 54 A CB 0.241 19.233 19.000 -0.013 0.000 0.810 54 A HN 0.218 8.154 8.150 -0.020 0.201 0.445 55 Q N -3.867 115.924 119.800 -0.014 0.000 2.319 55 Q HA -0.042 4.293 4.340 -0.009 0.000 0.202 55 Q C -0.408 175.586 176.000 -0.009 0.000 0.896 55 Q CA -0.412 55.384 55.803 -0.012 0.000 0.942 55 Q CB 0.623 29.352 28.738 -0.015 0.000 1.083 55 Q HN 0.427 8.551 8.270 -0.018 0.135 0.510 56 A N 0.000 122.815 122.820 -0.009 0.000 2.254 56 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 56 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 56 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 56 A HN 0.000 7.954 8.150 -0.011 0.189 0.486