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 2kjm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETDESVLMRR QKQINYGKNT IAYDRYIKEV 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 E HA 0.000 4.402 4.350 0.087 0.000 0.291 1 E C 0.000 176.635 176.600 0.058 0.000 1.382 1 E CA 0.000 56.453 56.400 0.088 0.000 0.976 1 E CB 0.000 29.791 29.700 0.152 0.000 0.812 2 T N -1.950 112.638 114.554 0.056 0.000 2.681 2 T HA 0.219 4.590 4.350 0.036 0.000 0.296 2 T C -1.991 172.735 174.700 0.043 0.000 1.157 2 T CA -1.080 61.042 62.100 0.037 0.000 1.025 2 T CB 2.192 71.070 68.868 0.017 0.000 1.441 2 T HN -0.285 7.996 8.240 0.068 0.000 0.504 3 D N 0.184 120.603 120.400 0.031 0.000 2.398 3 D HA -0.023 4.646 4.640 0.048 0.000 0.250 3 D C 0.084 176.401 176.300 0.030 0.000 1.287 3 D CA 0.058 54.078 54.000 0.034 0.000 0.992 3 D CB -0.175 40.639 40.800 0.023 0.000 1.071 3 D HN 0.187 8.570 8.370 0.023 0.000 0.514 4 E N 5.789 126.021 120.200 0.053 0.000 2.004 4 E HA -0.303 4.059 4.350 0.021 0.000 0.192 4 E C 1.669 178.293 176.600 0.040 0.000 0.987 4 E CA 2.885 59.321 56.400 0.060 0.000 0.822 4 E CB -0.035 29.752 29.700 0.144 0.000 0.779 4 E HN -0.311 8.094 8.360 0.075 0.000 0.458 5 S N -0.054 115.700 115.700 0.090 0.000 2.414 5 S HA -0.368 4.120 4.470 0.029 0.000 0.241 5 S C 1.908 176.506 174.600 -0.003 0.000 1.079 5 S CA 3.103 61.332 58.200 0.048 0.000 1.087 5 S CB -0.271 62.974 63.200 0.074 0.000 0.927 5 S HN 0.156 8.553 8.310 0.146 0.000 0.456 6 V N 0.255 120.172 119.914 0.006 0.000 2.295 6 V HA -0.329 3.787 4.120 -0.007 0.000 0.246 6 V C 2.197 178.275 176.094 -0.027 0.000 1.049 6 V CA 3.049 65.345 62.300 -0.007 0.000 1.024 6 V CB -0.222 31.602 31.823 0.002 0.000 0.648 6 V HN -0.381 7.803 8.190 0.023 0.020 0.447 7 L N -0.241 120.961 121.223 -0.034 0.000 2.313 7 L HA -0.137 4.177 4.340 -0.043 0.000 0.214 7 L C 1.484 178.299 176.870 -0.091 0.000 1.119 7 L CA 2.693 57.502 54.840 -0.052 0.000 0.809 7 L CB 0.071 42.102 42.059 -0.046 0.000 0.933 7 L HN 0.141 8.262 8.230 -0.021 0.096 0.449 8 M N -2.279 117.245 119.600 -0.127 0.000 2.476 8 M HA -0.207 4.128 4.480 -0.242 0.000 0.262 8 M C 1.356 177.568 176.300 -0.148 0.000 1.079 8 M CA 0.917 56.089 55.300 -0.212 0.000 1.104 8 M CB -1.889 30.502 32.600 -0.348 0.000 1.409 8 M HN 0.421 8.418 8.290 -0.099 0.234 0.467 9 R N -2.867 117.579 120.500 -0.091 0.000 2.159 9 R HA -0.262 4.041 4.340 -0.061 0.000 0.237 9 R C 1.763 178.026 176.300 -0.062 0.000 1.131 9 R CA 1.863 57.925 56.100 -0.063 0.000 0.982 9 R CB -0.828 29.449 30.300 -0.038 0.000 0.868 9 R HN -0.737 7.321 8.270 -0.077 0.166 0.453 10 R N -2.519 117.939 120.500 -0.071 0.000 2.090 10 R HA 0.009 4.320 4.340 -0.048 0.000 0.219 10 R C 2.221 178.472 176.300 -0.082 0.000 1.100 10 R CA 1.559 57.622 56.100 -0.063 0.000 0.991 10 R CB 0.101 30.369 30.300 -0.054 0.000 0.893 10 R HN -0.659 7.528 8.270 -0.078 0.037 0.443 11 Q N 0.306 120.039 119.800 -0.112 0.000 2.369 11 Q HA -0.164 4.107 4.340 -0.115 0.000 0.206 11 Q C 1.809 177.720 176.000 -0.148 0.000 0.963 11 Q CA 2.012 57.735 55.803 -0.134 0.000 0.894 11 Q CB -0.612 28.025 28.738 -0.168 0.000 0.965 11 Q HN -0.342 7.782 8.270 -0.121 0.074 0.475 12 K N -1.055 119.265 120.400 -0.133 0.000 2.211 12 K HA -0.333 3.906 4.320 -0.135 0.000 0.204 12 K C 0.839 177.374 176.600 -0.108 0.000 1.047 12 K CA 2.465 58.683 56.287 -0.116 0.000 0.935 12 K CB -0.449 32.003 32.500 -0.079 0.000 0.728 12 K HN -0.162 7.968 8.250 -0.124 0.046 0.452 13 Q N -1.963 117.779 119.800 -0.097 0.000 1.975 13 Q HA -0.289 4.042 4.340 -0.015 0.000 0.205 13 Q C 2.074 177.926 176.000 -0.247 0.000 0.990 13 Q CA 2.435 58.189 55.803 -0.082 0.000 0.845 13 Q CB -0.112 28.600 28.738 -0.044 0.000 0.913 13 Q HN -0.839 7.339 8.270 -0.089 0.038 0.420 14 I N -4.455 115.953 120.570 -0.271 0.000 2.185 14 I HA -0.401 3.497 4.170 -0.453 0.000 0.246 14 I C 0.346 176.064 176.117 -0.665 0.000 1.088 14 I CA 2.492 63.543 61.300 -0.416 0.000 1.347 14 I CB -0.126 37.732 38.000 -0.236 0.000 1.041 14 I HN -0.426 7.676 8.210 -0.180 0.000 0.415 15 N N -0.598 117.853 118.700 -0.414 0.000 2.420 15 N HA -0.120 4.435 4.740 -0.310 0.000 0.262 15 N C -0.976 174.375 175.510 -0.265 0.000 1.144 15 N CA 0.468 53.332 53.050 -0.311 0.000 0.952 15 N CB 0.081 38.476 38.487 -0.155 0.000 1.081 15 N HN -0.797 7.398 8.380 -0.290 0.010 0.480 16 Y N 1.523 121.818 120.300 -0.009 0.000 2.457 16 Y HA 0.058 4.603 4.550 -0.008 0.000 0.263 16 Y C 1.038 176.937 175.900 -0.002 0.000 1.164 16 Y CA -0.236 57.861 58.100 -0.006 0.000 1.274 16 Y CB 0.455 38.912 38.460 -0.004 0.000 1.097 16 Y HN 0.018 8.182 8.280 -0.192 0.000 0.523 17 G N -2.555 106.308 108.800 0.105 0.000 4.750 17 G HA2 -0.009 3.995 3.960 0.073 0.000 0.266 17 G HA3 -0.009 3.996 3.960 0.076 0.000 0.266 17 G C -1.638 173.287 174.900 0.042 0.000 1.000 17 G CA 0.280 45.423 45.100 0.073 0.000 0.776 17 G HN -0.174 8.085 8.290 0.049 0.061 0.357 18 K N 0.758 121.170 120.400 0.020 0.000 2.389 18 K HA 0.225 4.566 4.320 0.035 0.000 0.261 18 K C -0.921 175.689 176.600 0.016 0.000 1.014 18 K CA -2.157 54.141 56.287 0.019 0.000 0.920 18 K CB -0.241 32.259 32.500 -0.000 0.000 1.149 18 K HN -0.341 7.913 8.250 0.006 0.000 0.444 19 N N 7.138 125.863 118.700 0.041 0.000 2.498 19 N HA -0.053 4.702 4.740 0.024 0.000 0.277 19 N C 0.570 176.122 175.510 0.071 0.000 1.208 19 N CA -0.177 52.900 53.050 0.045 0.000 1.029 19 N CB -0.576 37.944 38.487 0.055 0.000 1.403 19 N HN 0.730 9.140 8.380 0.049 0.000 0.500 20 T N 1.448 115.998 114.554 -0.007 0.000 3.035 20 T HA -0.162 4.173 4.350 -0.024 0.000 0.268 20 T C 1.518 176.223 174.700 0.009 0.000 1.109 20 T CA 2.602 64.633 62.100 -0.114 0.000 1.119 20 T CB -0.037 68.615 68.868 -0.361 0.000 0.900 20 T HN -0.067 8.149 8.240 -0.040 0.000 0.503 21 I N 2.486 123.078 120.570 0.036 0.000 2.423 21 I HA -0.368 3.825 4.170 0.039 0.000 0.254 21 I C 0.991 177.191 176.117 0.139 0.000 1.151 21 I CA 2.820 64.159 61.300 0.064 0.000 1.421 21 I CB -1.008 37.016 38.000 0.041 0.000 1.079 21 I HN -0.115 8.060 8.210 0.017 0.044 0.431 22 A N 0.127 123.057 122.820 0.184 0.000 2.178 22 A HA -0.198 4.192 4.320 0.115 0.000 0.218 22 A C 1.969 179.685 177.584 0.220 0.000 1.157 22 A CA 1.967 54.107 52.037 0.172 0.000 0.689 22 A CB -0.825 18.259 19.000 0.141 0.000 0.787 22 A HN -0.523 7.696 8.150 0.176 0.036 0.465 23 Y N -2.057 118.270 120.300 0.045 0.000 2.497 23 Y HA -0.326 4.290 4.550 0.110 0.000 0.292 23 Y C 1.942 177.896 175.900 0.089 0.000 1.137 23 Y CA 1.328 59.466 58.100 0.064 0.000 1.285 23 Y CB -1.058 37.402 38.460 0.000 0.000 0.991 23 Y HN 0.073 8.464 8.280 0.520 0.201 0.556 24 D N -0.325 120.196 120.400 0.202 0.000 2.178 24 D HA -0.366 4.354 4.640 0.133 0.000 0.201 24 D C 1.573 177.941 176.300 0.114 0.000 0.980 24 D CA 3.219 57.299 54.000 0.133 0.000 0.842 24 D CB -0.831 40.023 40.800 0.090 0.000 0.948 24 D HN 0.085 8.407 8.370 0.198 0.166 0.472 25 R N -1.255 119.305 120.500 0.100 0.000 2.148 25 R HA -0.313 4.050 4.340 0.039 0.000 0.227 25 R C 1.845 178.176 176.300 0.051 0.000 1.103 25 R CA 2.438 58.571 56.100 0.054 0.000 0.983 25 R CB -0.040 30.274 30.300 0.024 0.000 0.874 25 R HN -0.622 7.689 8.270 0.109 0.024 0.451 26 Y N -0.535 119.747 120.300 -0.030 0.000 2.081 26 Y HA -0.375 4.137 4.550 -0.064 0.000 0.280 26 Y C 2.676 178.566 175.900 -0.017 0.000 1.163 26 Y CA 3.834 61.907 58.100 -0.045 0.000 1.135 26 Y CB -0.149 38.274 38.460 -0.063 0.000 0.970 26 Y HN -0.575 7.684 8.280 0.215 0.150 0.498 27 I N -2.324 118.377 120.570 0.219 0.000 2.676 27 I HA -0.251 4.009 4.170 0.149 0.000 0.259 27 I C 1.219 177.370 176.117 0.058 0.000 1.194 27 I CA 1.054 62.434 61.300 0.133 0.000 1.473 27 I CB -0.153 37.915 38.000 0.114 0.000 1.096 27 I HN -0.345 8.009 8.210 0.239 0.000 0.443 28 K N -0.634 119.792 120.400 0.043 0.000 2.360 28 K HA -0.263 4.069 4.320 0.020 0.000 0.201 28 K C 0.907 177.501 176.600 -0.011 0.000 1.046 28 K CA 2.384 58.681 56.287 0.016 0.000 0.945 28 K CB -0.657 31.852 32.500 0.016 0.000 0.750 28 K HN -0.554 7.595 8.250 0.064 0.139 0.464 29 E N -1.940 118.238 120.200 -0.037 0.000 2.371 29 E HA -0.118 4.199 4.350 -0.055 0.000 0.194 29 E C 0.308 176.882 176.600 -0.044 0.000 1.012 29 E CA 0.093 56.453 56.400 -0.065 0.000 0.860 29 E CB 0.667 30.284 29.700 -0.138 0.000 0.811 29 E HN -0.673 7.495 8.360 -0.036 0.171 0.502 30 V N 0.000 119.903 119.914 -0.019 0.000 2.409 30 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 30 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 30 V CB 0.000 31.832 31.823 0.015 0.000 1.184 30 V HN 0.000 8.008 8.190 -0.007 0.178 0.556