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 2kel_1_B DATA FIRST_RESID 11 DATA SEQUENCE KQKAVFGIYM DKDLKTRLKV YCAKNNLQLT QAIEEAIKEY LQKRNG 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 11 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 11 K C 0.000 176.598 176.600 -0.004 0.000 0.988 11 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 11 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 12 Q N 2.597 122.394 119.800 -0.006 0.000 2.286 12 Q HA -0.055 4.283 4.340 -0.004 0.000 0.267 12 Q C -0.708 175.288 176.000 -0.008 0.000 1.028 12 Q CA 0.199 55.998 55.803 -0.006 0.000 0.901 12 Q CB 0.364 29.098 28.738 -0.007 0.000 1.183 12 Q HN -0.072 8.194 8.270 -0.007 0.000 0.392 13 K N 1.475 121.872 120.400 -0.004 0.000 2.156 13 K HA 0.301 4.616 4.320 -0.008 0.000 0.250 13 K C -1.054 175.545 176.600 -0.001 0.000 0.955 13 K CA -0.675 55.610 56.287 -0.003 0.000 0.855 13 K CB 0.818 33.319 32.500 0.002 0.000 1.101 13 K HN -0.040 8.209 8.250 -0.002 0.000 0.434 14 A N 2.584 125.404 122.820 0.000 0.000 2.569 14 A HA 0.390 4.720 4.320 0.016 0.000 0.290 14 A C -1.342 176.263 177.584 0.034 0.000 1.136 14 A CA -0.642 51.402 52.037 0.012 0.000 0.710 14 A CB 0.982 19.980 19.000 -0.002 0.000 1.303 14 A HN 0.313 8.460 8.150 -0.004 0.000 0.413 15 V N -1.098 118.854 119.914 0.063 0.000 2.975 15 V HA 0.383 4.556 4.120 0.087 0.000 0.318 15 V C -1.401 174.822 176.094 0.216 0.000 1.077 15 V CA -0.311 62.047 62.300 0.097 0.000 1.000 15 V CB 1.202 33.061 31.823 0.060 0.000 1.066 15 V HN 0.009 8.235 8.190 0.060 0.000 0.452 16 F N 2.522 122.451 119.950 -0.036 0.000 2.630 16 F HA 0.312 4.810 4.527 -0.049 0.000 0.325 16 F C -0.712 175.045 175.800 -0.072 0.000 1.184 16 F CA 0.163 58.134 58.000 -0.048 0.000 1.011 16 F CB 2.214 41.190 39.000 -0.040 0.000 1.268 16 F HN 0.124 8.529 8.300 0.174 0.000 0.480 17 G N 6.523 115.061 108.800 -0.438 0.000 2.990 17 G HA2 0.299 4.058 3.960 -0.335 0.000 0.300 17 G HA3 0.299 4.066 3.960 -0.322 0.000 0.300 17 G C -1.291 173.206 174.900 -0.671 0.000 1.498 17 G CA -0.036 44.802 45.100 -0.437 0.000 1.074 17 G HN 0.243 8.225 8.290 -0.513 0.000 0.542 18 I N -0.452 119.703 120.570 -0.692 0.000 3.067 18 I HA 0.377 4.120 4.170 -0.712 0.000 0.312 18 I C -1.187 174.615 176.117 -0.525 0.000 1.073 18 I CA -2.485 58.417 61.300 -0.664 0.000 1.016 18 I CB 2.132 39.769 38.000 -0.605 0.000 1.227 18 I HN -0.227 7.661 8.210 -0.536 0.000 0.456 19 Y N 3.020 123.240 120.300 -0.133 0.000 2.717 19 Y HA 0.274 4.780 4.550 -0.073 0.000 0.329 19 Y C -0.694 175.171 175.900 -0.058 0.000 1.017 19 Y CA -0.885 57.167 58.100 -0.079 0.000 1.275 19 Y CB -0.394 38.029 38.460 -0.063 0.000 1.109 19 Y HN 0.029 8.185 8.280 -0.206 0.000 0.511 20 M N 1.438 121.082 119.600 0.073 0.000 2.654 20 M HA 0.309 4.814 4.480 0.041 0.000 0.310 20 M C -0.264 176.061 176.300 0.041 0.000 1.211 20 M CA -1.010 54.314 55.300 0.041 0.000 0.947 20 M CB 1.303 33.912 32.600 0.015 0.000 1.647 20 M HN -0.102 8.221 8.290 0.055 0.000 0.481 21 D N 1.589 122.003 120.400 0.023 0.000 2.378 21 D HA -0.027 4.624 4.640 0.019 0.000 0.238 21 D C 0.798 177.107 176.300 0.016 0.000 1.180 21 D CA 0.621 54.631 54.000 0.016 0.000 0.895 21 D CB 1.092 41.896 40.800 0.006 0.000 1.192 21 D HN 0.079 8.459 8.370 0.016 0.000 0.438 22 K N 2.510 122.918 120.400 0.014 0.000 1.995 22 K HA -0.335 3.996 4.320 0.019 0.000 0.207 22 K C 1.440 178.047 176.600 0.012 0.000 1.041 22 K CA 3.360 59.656 56.287 0.014 0.000 0.942 22 K CB 0.446 32.953 32.500 0.012 0.000 0.731 22 K HN 0.167 8.423 8.250 0.011 0.000 0.439 23 D N -0.505 119.900 120.400 0.008 0.000 2.172 23 D HA -0.299 4.347 4.640 0.010 0.000 0.196 23 D C 2.373 178.677 176.300 0.006 0.000 0.999 23 D CA 3.501 57.506 54.000 0.008 0.000 0.856 23 D CB -0.196 40.607 40.800 0.005 0.000 0.934 23 D HN 0.170 8.544 8.370 0.007 0.000 0.453 24 L N -1.073 120.151 121.223 0.002 0.000 1.988 24 L HA -0.224 4.111 4.340 -0.009 0.000 0.207 24 L C 1.294 178.162 176.870 -0.002 0.000 1.071 24 L CA 3.281 58.117 54.840 -0.006 0.000 0.744 24 L CB -0.745 41.306 42.059 -0.013 0.000 0.893 24 L HN -0.420 7.796 8.230 0.002 0.015 0.433 25 K N -1.560 118.842 120.400 0.004 0.000 2.147 25 K HA -0.327 3.997 4.320 0.007 0.000 0.205 25 K C 2.381 178.995 176.600 0.022 0.000 1.049 25 K CA 3.191 59.486 56.287 0.012 0.000 0.936 25 K CB -0.189 32.321 32.500 0.017 0.000 0.722 25 K HN -0.480 7.773 8.250 0.006 0.000 0.446 26 T N 1.344 115.911 114.554 0.021 0.000 2.942 26 T HA -0.207 4.161 4.350 0.030 0.000 0.265 26 T C 1.493 176.214 174.700 0.035 0.000 1.062 26 T CA 4.364 66.481 62.100 0.027 0.000 1.139 26 T CB -0.223 68.657 68.868 0.021 0.000 0.883 26 T HN 0.513 8.550 8.240 0.016 0.213 0.468 27 R N 3.103 123.620 120.500 0.029 0.000 2.083 27 R HA -0.305 4.060 4.340 0.041 0.000 0.237 27 R C 1.738 178.078 176.300 0.067 0.000 1.137 27 R CA 2.778 58.900 56.100 0.037 0.000 0.951 27 R CB -1.238 29.072 30.300 0.015 0.000 0.851 27 R HN 0.156 8.245 8.270 0.019 0.192 0.434 28 L N -0.985 120.268 121.223 0.050 0.000 2.083 28 L HA -0.188 4.212 4.340 0.100 0.000 0.209 28 L C 1.818 178.777 176.870 0.149 0.000 1.083 28 L CA 3.041 57.933 54.840 0.087 0.000 0.752 28 L CB -0.901 41.172 42.059 0.024 0.000 0.899 28 L HN -0.212 8.031 8.230 0.023 0.000 0.433 29 K N -0.267 120.187 120.400 0.089 0.000 2.063 29 K HA -0.296 4.069 4.320 0.074 0.000 0.208 29 K C 2.485 179.128 176.600 0.072 0.000 1.048 29 K CA 3.157 59.487 56.287 0.072 0.000 0.928 29 K CB -0.419 32.108 32.500 0.045 0.000 0.713 29 K HN -0.207 7.884 8.250 0.063 0.197 0.442 30 V N -1.032 118.929 119.914 0.079 0.000 2.548 30 V HA -0.397 3.747 4.120 0.039 0.000 0.249 30 V C 1.850 177.995 176.094 0.086 0.000 1.055 30 V CA 3.669 66.009 62.300 0.066 0.000 1.065 30 V CB -0.422 31.437 31.823 0.059 0.000 0.681 30 V HN -0.109 8.030 8.190 0.078 0.097 0.462 31 Y N 2.307 122.609 120.300 0.003 0.000 2.224 31 Y HA -0.393 4.159 4.550 0.004 0.000 0.289 31 Y C 1.271 177.173 175.900 0.004 0.000 1.146 31 Y CA 4.330 62.433 58.100 0.004 0.000 1.182 31 Y CB -0.221 38.241 38.460 0.004 0.000 0.983 31 Y HN -0.164 8.147 8.280 0.238 0.112 0.524 32 C N -2.342 116.974 119.300 0.026 0.000 2.448 32 C HA -0.339 4.034 4.460 -0.146 0.000 0.280 32 C C 0.876 175.819 174.990 -0.077 0.000 1.398 32 C CA 3.376 62.363 59.018 -0.051 0.000 1.774 32 C CB -0.460 27.305 27.740 0.042 0.000 1.888 32 C HN 0.306 8.427 8.230 0.157 0.204 0.519 33 A N -1.234 121.559 122.820 -0.046 0.000 1.930 33 A HA -0.229 4.069 4.320 -0.036 0.000 0.215 33 A C 0.759 178.302 177.584 -0.069 0.000 1.176 33 A CA 2.279 54.291 52.037 -0.041 0.000 0.632 33 A CB -0.468 18.525 19.000 -0.012 0.000 0.819 33 A HN -0.354 7.642 8.150 -0.012 0.147 0.445 34 K N -2.570 117.772 120.400 -0.098 0.000 2.062 34 K HA -0.196 4.083 4.320 -0.068 0.000 0.205 34 K C 1.617 178.122 176.600 -0.158 0.000 1.051 34 K CA 2.221 58.443 56.287 -0.108 0.000 0.941 34 K CB 0.458 32.903 32.500 -0.093 0.000 0.719 34 K HN -0.200 7.806 8.250 -0.093 0.188 0.440 35 N N -3.103 115.433 118.700 -0.273 0.000 2.336 35 N HA 0.004 4.631 4.740 -0.189 0.000 0.189 35 N C -1.126 174.283 175.510 -0.168 0.000 1.113 35 N CA 0.386 53.279 53.050 -0.262 0.000 0.858 35 N CB 0.301 38.518 38.487 -0.451 0.000 0.970 35 N HN -0.232 7.931 8.380 -0.362 0.000 0.471 36 N N -4.566 114.054 118.700 -0.132 0.000 2.714 36 N HA -0.361 4.407 4.740 -0.065 -0.067 0.250 36 N C -0.934 174.533 175.510 -0.072 0.000 1.117 36 N CA 1.163 54.165 53.050 -0.080 0.000 0.719 36 N CB -0.935 37.518 38.487 -0.057 0.000 1.081 36 N HN -0.046 8.044 8.380 -0.138 0.207 0.557 37 L N -2.381 118.781 121.223 -0.102 0.000 2.476 37 L HA -0.105 4.210 4.340 -0.043 0.000 0.255 37 L C -0.189 176.673 176.870 -0.014 0.000 1.218 37 L CA 0.291 55.097 54.840 -0.057 0.000 0.819 37 L CB 1.285 43.304 42.059 -0.067 0.000 1.119 37 L HN -0.763 7.323 8.230 -0.163 0.046 0.485 38 Q N -0.385 119.421 119.800 0.010 0.000 2.261 38 Q HA 0.126 4.475 4.340 0.014 0.000 0.252 38 Q C 0.865 176.891 176.000 0.043 0.000 0.915 38 Q CA -1.154 54.661 55.803 0.021 0.000 0.915 38 Q CB 0.854 29.603 28.738 0.019 0.000 1.204 38 Q HN 0.135 8.412 8.270 0.012 0.000 0.421 39 L N 5.252 126.500 121.223 0.042 0.000 1.997 39 L HA -0.339 4.045 4.340 0.073 0.000 0.216 39 L C 2.227 179.130 176.870 0.055 0.000 1.074 39 L CA 3.832 58.705 54.840 0.055 0.000 0.763 39 L CB -0.523 41.561 42.059 0.042 0.000 0.890 39 L HN 0.821 9.070 8.230 0.031 0.000 0.434 40 T N -1.747 112.833 114.554 0.043 0.000 2.684 40 T HA -0.476 3.901 4.350 0.044 0.000 0.267 40 T C 1.949 176.672 174.700 0.038 0.000 1.036 40 T CA 4.432 66.556 62.100 0.039 0.000 1.148 40 T CB -0.506 68.381 68.868 0.032 0.000 0.863 40 T HN -0.053 8.209 8.240 0.037 0.000 0.436 41 Q N 2.422 122.246 119.800 0.040 0.000 2.135 41 Q HA -0.337 4.174 4.340 0.031 -0.152 0.204 41 Q C 2.115 178.154 176.000 0.064 0.000 0.981 41 Q CA 3.164 58.993 55.803 0.043 0.000 0.856 41 Q CB -0.171 28.591 28.738 0.040 0.000 0.902 41 Q HN 0.120 8.412 8.270 0.037 0.000 0.425 42 A N -0.107 122.768 122.820 0.093 0.000 1.897 42 A HA -0.246 4.176 4.320 0.169 0.000 0.215 42 A C 2.160 179.775 177.584 0.052 0.000 1.181 42 A CA 3.040 55.155 52.037 0.130 0.000 0.620 42 A CB -0.738 18.393 19.000 0.218 0.000 0.821 42 A HN 0.027 8.127 8.150 0.087 0.101 0.443 43 I N -0.689 119.904 120.570 0.039 0.000 2.163 43 I HA -0.589 3.577 4.170 -0.007 0.000 0.243 43 I C 1.877 177.992 176.117 -0.003 0.000 1.085 43 I CA 3.648 64.955 61.300 0.011 0.000 1.347 43 I CB -0.294 37.722 38.000 0.027 0.000 1.044 43 I HN 0.116 8.357 8.210 0.052 0.000 0.408 44 E N -0.711 119.492 120.200 0.005 0.000 2.077 44 E HA -0.414 3.921 4.350 -0.024 0.000 0.193 44 E C 2.949 179.553 176.600 0.006 0.000 0.989 44 E CA 3.413 59.810 56.400 -0.005 0.000 0.800 44 E CB -0.390 29.309 29.700 -0.002 0.000 0.746 44 E HN 0.252 8.622 8.360 0.017 0.000 0.452 45 E N -1.216 118.996 120.200 0.020 0.000 2.110 45 E HA -0.296 4.068 4.350 0.024 0.000 0.193 45 E C 2.364 178.970 176.600 0.011 0.000 0.988 45 E CA 2.508 58.923 56.400 0.024 0.000 0.804 45 E CB -0.617 29.112 29.700 0.049 0.000 0.745 45 E HN -0.145 8.233 8.360 0.030 0.000 0.458 46 A N 0.293 123.107 122.820 -0.010 0.000 1.858 46 A HA -0.248 4.048 4.320 -0.040 0.000 0.216 46 A C 1.970 179.561 177.584 0.012 0.000 1.190 46 A CA 3.167 55.186 52.037 -0.031 0.000 0.617 46 A CB -0.477 18.480 19.000 -0.073 0.000 0.827 46 A HN 0.308 8.251 8.150 -0.008 0.203 0.443 47 I N -2.641 117.931 120.570 0.003 0.000 2.546 47 I HA -0.389 3.816 4.170 0.058 0.000 0.255 47 I C 1.297 177.478 176.117 0.108 0.000 1.163 47 I CA 2.402 63.730 61.300 0.047 0.000 1.457 47 I CB -0.025 37.963 38.000 -0.020 0.000 1.092 47 I HN 0.505 8.592 8.210 -0.017 0.114 0.434 48 K N 0.995 121.427 120.400 0.054 0.000 1.984 48 K HA -0.310 4.029 4.320 0.031 0.000 0.209 48 K C 1.837 178.467 176.600 0.051 0.000 1.046 48 K CA 3.202 59.513 56.287 0.040 0.000 0.934 48 K CB -0.310 32.202 32.500 0.019 0.000 0.717 48 K HN -0.044 8.014 8.250 0.031 0.210 0.438 49 E N -1.644 118.589 120.200 0.056 0.000 2.478 49 E HA -0.261 4.104 4.350 0.025 0.000 0.198 49 E C 2.479 179.128 176.600 0.082 0.000 1.046 49 E CA 2.156 58.584 56.400 0.048 0.000 0.870 49 E CB -0.079 29.641 29.700 0.034 0.000 0.818 49 E HN -0.231 8.158 8.360 0.050 0.000 0.527 50 Y N 1.145 121.429 120.300 -0.027 0.000 2.231 50 Y HA -0.281 4.255 4.550 -0.023 0.000 0.294 50 Y C 1.003 176.890 175.900 -0.021 0.000 1.120 50 Y CA 3.309 61.395 58.100 -0.024 0.000 1.141 50 Y CB 0.224 38.669 38.460 -0.025 0.000 1.022 50 Y HN -0.627 7.598 8.280 0.209 0.181 0.523 51 L N -1.993 119.179 121.223 -0.085 0.000 2.046 51 L HA -0.375 3.768 4.340 -0.328 0.000 0.208 51 L C 2.675 179.456 176.870 -0.148 0.000 1.077 51 L CA 2.244 56.980 54.840 -0.172 0.000 0.747 51 L CB -1.353 40.677 42.059 -0.048 0.000 0.896 51 L HN -0.433 7.859 8.230 0.103 0.000 0.432 52 Q N -3.814 115.937 119.800 -0.082 0.000 2.245 52 Q HA -0.205 4.096 4.340 -0.064 0.000 0.201 52 Q C 1.693 177.648 176.000 -0.075 0.000 0.955 52 Q CA 2.156 57.921 55.803 -0.063 0.000 0.870 52 Q CB -0.365 28.355 28.738 -0.031 0.000 0.945 52 Q HN -0.557 7.675 8.270 -0.045 0.011 0.461 53 K N -2.296 118.052 120.400 -0.088 0.000 2.366 53 K HA -0.172 4.116 4.320 -0.053 0.000 0.198 53 K C 0.718 177.240 176.600 -0.130 0.000 1.044 53 K CA 1.592 57.831 56.287 -0.080 0.000 0.973 53 K CB 0.296 32.772 32.500 -0.041 0.000 0.767 53 K HN -0.564 7.530 8.250 -0.084 0.106 0.475 54 R N -3.372 116.998 120.500 -0.215 0.000 2.013 54 R HA 0.003 4.229 4.340 -0.189 0.000 0.198 54 R C 0.537 176.741 176.300 -0.161 0.000 1.407 54 R CA 1.514 57.467 56.100 -0.246 0.000 1.140 54 R CB 1.340 31.352 30.300 -0.479 0.000 1.011 54 R HN -0.567 7.375 8.270 -0.232 0.189 0.472 55 N N -5.809 112.794 118.700 -0.162 0.000 2.531 55 N HA -0.052 4.639 4.740 -0.082 0.000 0.302 55 N C -0.904 174.553 175.510 -0.089 0.000 0.681 55 N CA 0.184 53.173 53.050 -0.103 0.000 0.948 55 N CB 2.126 40.563 38.487 -0.084 0.000 2.233 55 N HN 0.318 8.481 8.380 -0.207 0.093 1.422 56 G N 0.000 108.741 108.800 -0.099 0.000 5.446 56 G HA2 0.000 nan 3.960 nan 0.000 0.244 56 G HA3 0.000 3.927 3.960 -0.056 0.000 0.244 56 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 56 G HN 0.000 8.215 8.290 -0.125 0.000 0.925