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 1nmj_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAEFGHDSGF EVRHQKLVFF AEDVGSNK 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 4.697 4.640 0.096 0.000 0.175 1 D C 0.000 176.411 176.300 0.186 0.000 2.045 1 D CA 0.000 54.084 54.000 0.140 0.000 0.868 1 D CB 0.000 40.906 40.800 0.176 0.000 0.688 2 A N -0.244 122.648 122.820 0.119 0.000 1.972 2 A HA -0.130 4.251 4.320 0.101 0.000 0.219 2 A C 1.296 178.972 177.584 0.153 0.000 1.169 2 A CA 2.213 54.319 52.037 0.114 0.000 0.635 2 A CB -0.134 18.911 19.000 0.076 0.000 0.810 2 A HN -0.050 8.154 8.150 0.089 0.000 0.446 3 E N -1.061 119.213 120.200 0.124 0.000 2.888 3 E HA -0.143 4.267 4.350 0.100 0.000 0.271 3 E C -0.601 176.027 176.600 0.047 0.000 1.527 3 E CA -0.313 56.133 56.400 0.077 0.000 1.700 3 E CB -2.737 26.980 29.700 0.028 0.000 1.410 3 E HN 0.510 8.910 8.360 0.101 0.021 0.445 4 F N 0.706 120.637 119.950 -0.031 0.000 2.163 4 F HA -0.145 4.367 4.527 -0.024 0.000 0.297 4 F C 0.787 176.547 175.800 -0.067 0.000 1.094 4 F CA 1.859 59.843 58.000 -0.027 0.000 1.290 4 F CB 1.226 40.236 39.000 0.017 0.000 1.017 4 F HN -0.120 8.256 8.300 0.297 0.102 0.483 5 G N -5.129 103.675 108.800 0.007 0.000 2.338 5 G HA2 0.073 3.836 3.960 -0.328 0.000 0.295 5 G HA3 0.073 3.984 3.960 -0.082 0.000 0.295 5 G C -2.081 172.810 174.900 -0.016 0.000 1.461 5 G CA 0.077 45.094 45.100 -0.139 0.000 0.817 5 G HN -0.474 7.884 8.290 0.113 0.000 0.556 6 H N -1.212 117.877 119.070 0.032 0.000 2.326 6 H HA 0.082 4.655 4.556 0.028 0.000 0.272 6 H C 1.346 176.692 175.328 0.030 0.000 0.949 6 H CA 0.059 56.124 56.048 0.027 0.000 1.175 6 H CB 1.265 31.039 29.762 0.019 0.000 1.462 6 H HN 0.216 8.443 8.280 -0.088 0.000 0.514 7 D N 0.680 121.169 120.400 0.148 0.000 2.268 7 D HA -0.261 4.438 4.640 0.099 0.000 0.189 7 D C 0.327 176.692 176.300 0.108 0.000 1.010 7 D CA 1.935 55.992 54.000 0.095 0.000 0.862 7 D CB 0.159 40.983 40.800 0.041 0.000 0.943 7 D HN 0.256 8.708 8.370 0.136 0.000 0.451 8 S N -1.261 114.492 115.700 0.088 0.000 2.564 8 S HA -0.028 4.512 4.470 0.117 0.000 0.278 8 S C 0.988 175.612 174.600 0.039 0.000 1.333 8 S CA 1.194 59.457 58.200 0.104 0.000 1.048 8 S CB 0.137 63.416 63.200 0.132 0.000 0.900 8 S HN -0.163 8.240 8.310 0.060 -0.057 0.505 9 G N 3.959 112.771 108.800 0.020 0.000 2.198 9 G HA2 -0.338 3.525 3.960 -0.163 0.000 0.260 9 G HA3 -0.338 2.925 3.960 -1.163 0.000 0.260 9 G C 0.937 175.670 174.900 -0.277 0.000 1.025 9 G CA 0.448 45.286 45.100 -0.436 0.000 0.769 9 G HN 0.412 8.813 8.290 0.184 0.000 0.507 10 F N -2.662 117.215 119.950 -0.121 0.000 2.379 10 F HA -0.548 4.056 4.527 -0.036 -0.099 0.267 10 F C 0.795 176.570 175.800 -0.042 0.000 1.168 10 F CA 1.793 59.761 58.000 -0.053 0.000 1.513 10 F CB -1.753 37.231 39.000 -0.026 0.000 0.811 10 F HN -0.829 7.664 8.300 0.391 0.042 0.507 11 E N 1.873 121.446 120.200 -1.045 0.000 2.323 11 E HA -0.044 4.122 4.350 -0.307 0.000 0.313 11 E C 0.421 176.776 176.600 -0.407 0.000 1.236 11 E CA -0.485 55.543 56.400 -0.620 0.000 1.333 11 E CB -1.814 27.462 29.700 -0.708 0.000 1.138 11 E HN -0.164 6.492 8.360 -2.840 0.000 0.492 12 V N 0.931 120.689 119.914 -0.261 0.000 0.657 12 V HA -0.642 3.392 4.120 -0.143 0.000 0.092 12 V C 1.141 177.147 176.094 -0.147 0.000 1.253 12 V CA 3.863 66.067 62.300 -0.159 0.000 3.207 12 V CB -0.849 30.927 31.823 -0.079 0.000 0.436 12 V HN 0.673 8.645 8.190 -0.225 0.084 0.427 13 R N 0.337 120.801 120.500 -0.060 0.000 2.858 13 R HA -0.102 4.342 4.340 0.173 0.000 0.228 13 R C -0.612 175.762 176.300 0.123 0.000 1.471 13 R CA -0.565 55.579 56.100 0.073 0.000 1.342 13 R CB -1.737 28.599 30.300 0.060 0.000 1.152 13 R HN -0.086 8.098 8.270 -0.084 0.035 0.521 14 H N -3.257 115.703 119.070 -0.183 0.000 3.100 14 H HA -0.472 3.934 4.556 -0.283 -0.020 0.271 14 H C 0.274 175.379 175.328 -0.372 0.000 1.116 14 H CA 2.003 57.920 56.048 -0.218 0.000 1.177 14 H CB -1.080 28.684 29.762 0.004 0.000 1.294 14 H HN 0.090 8.047 8.280 -0.320 0.130 0.334 15 Q N -3.324 116.278 119.800 -0.329 0.000 1.868 15 Q HA -0.545 3.752 4.340 -0.071 0.000 0.171 15 Q C -0.027 175.961 176.000 -0.020 0.000 2.942 15 Q CA 3.490 59.180 55.803 -0.188 0.000 0.184 15 Q CB -1.475 27.078 28.738 -0.310 0.000 0.207 15 Q HN 0.301 8.317 8.270 -0.294 0.078 0.359 16 K N -1.107 119.279 120.400 -0.023 0.000 2.442 16 K HA -0.229 4.060 4.320 -0.052 0.000 0.199 16 K C 1.933 178.650 176.600 0.194 0.000 1.044 16 K CA 2.353 58.660 56.287 0.033 0.000 0.941 16 K CB -0.522 31.979 32.500 0.003 0.000 0.759 16 K HN -0.079 8.117 8.250 0.001 0.055 0.472 17 L N -0.165 121.163 121.223 0.175 0.000 2.084 17 L HA -0.102 4.374 4.340 0.227 0.000 0.202 17 L C 2.002 178.989 176.870 0.195 0.000 1.074 17 L CA 3.027 57.977 54.840 0.183 0.000 0.757 17 L CB 0.093 42.224 42.059 0.118 0.000 0.918 17 L HN -0.289 7.967 8.230 0.140 0.058 0.444 18 V N -1.247 118.783 119.914 0.192 0.000 2.568 18 V HA -0.421 3.760 4.120 0.102 0.000 0.253 18 V C 0.780 177.013 176.094 0.232 0.000 1.072 18 V CA 3.255 65.660 62.300 0.175 0.000 1.084 18 V CB -0.070 31.843 31.823 0.150 0.000 0.676 18 V HN -0.554 7.743 8.190 0.177 0.000 0.469 19 F N -2.223 117.764 119.950 0.063 0.000 2.044 19 F HA -0.227 4.334 4.527 0.056 0.000 0.286 19 F C 1.530 177.395 175.800 0.109 0.000 1.173 19 F CA 3.322 61.373 58.000 0.087 0.000 1.141 19 F CB -0.329 38.739 39.000 0.114 0.000 1.012 19 F HN -0.353 8.225 8.300 0.530 0.040 0.482 20 F N 0.298 120.388 119.950 0.233 0.000 2.102 20 F HA -0.440 4.160 4.527 0.123 0.000 0.298 20 F C 1.499 177.340 175.800 0.069 0.000 1.105 20 F CA 3.403 61.477 58.000 0.124 0.000 1.239 20 F CB -0.027 39.026 39.000 0.088 0.000 0.991 20 F HN 0.263 8.784 8.300 0.554 0.111 0.474 21 A N -2.803 120.037 122.820 0.033 0.000 2.019 21 A HA -0.386 3.799 4.320 -0.226 0.000 0.219 21 A C 1.612 179.119 177.584 -0.128 0.000 1.164 21 A CA 3.311 55.292 52.037 -0.093 0.000 0.644 21 A CB -1.020 17.994 19.000 0.024 0.000 0.805 21 A HN 0.287 8.445 8.150 0.203 0.113 0.449 22 E N -2.908 117.252 120.200 -0.067 0.000 2.230 22 E HA -0.230 4.074 4.350 -0.075 0.000 0.192 22 E C 1.128 177.661 176.600 -0.111 0.000 0.987 22 E CA 2.176 58.531 56.400 -0.074 0.000 0.841 22 E CB 0.242 29.917 29.700 -0.043 0.000 0.783 22 E HN -0.457 7.756 8.360 0.000 0.147 0.481 23 D N -1.359 118.962 120.400 -0.131 0.000 2.087 23 D HA -0.236 4.346 4.640 -0.097 0.000 0.192 23 D C 2.000 178.173 176.300 -0.211 0.000 0.993 23 D CA 3.407 57.320 54.000 -0.144 0.000 0.828 23 D CB 0.442 41.184 40.800 -0.097 0.000 0.968 23 D HN -0.209 7.902 8.370 -0.098 0.201 0.448 24 V N -7.245 112.440 119.914 -0.382 0.000 2.515 24 V HA -0.033 3.934 4.120 -0.255 0.000 0.250 24 V C 2.171 178.147 176.094 -0.196 0.000 1.058 24 V CA 1.764 63.863 62.300 -0.336 0.000 1.064 24 V CB 0.023 31.537 31.823 -0.515 0.000 0.675 24 V HN -0.061 7.790 8.190 -0.566 0.000 0.461 25 G N 0.471 109.168 108.800 -0.172 0.000 3.084 25 G HA2 -0.120 3.784 3.960 -0.093 0.000 0.254 25 G HA3 -0.120 3.845 3.960 -0.095 -0.063 0.254 25 G C -0.008 174.841 174.900 -0.085 0.000 0.834 25 G CA 0.085 45.121 45.100 -0.107 0.000 1.999 25 G HN -0.088 7.898 8.290 -0.208 0.180 0.611 26 S N 1.609 117.260 115.700 -0.082 0.000 2.481 26 S HA -0.287 4.146 4.470 -0.063 0.000 0.231 26 S C 1.216 175.787 174.600 -0.048 0.000 0.996 26 S CA 1.988 60.150 58.200 -0.063 0.000 0.942 26 S CB 0.459 63.623 63.200 -0.060 0.000 0.768 26 S HN 0.032 8.200 8.310 -0.092 0.087 0.520 27 N N 2.513 121.185 118.700 -0.046 0.000 1.004 27 N HA -0.477 4.238 4.740 -0.042 0.000 0.148 27 N C -0.834 174.656 175.510 -0.033 0.000 0.247 27 N CA 2.480 55.508 53.050 -0.038 0.000 0.974 27 N CB 0.062 38.529 38.487 -0.033 0.000 1.558 27 N HN 0.340 8.651 8.380 -0.053 0.037 0.838 28 K N 0.000 120.380 120.400 -0.034 0.000 2.780 28 K HA 0.000 4.303 4.320 -0.028 0.000 0.191 28 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 28 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 28 K HN 0.000 8.229 8.250 -0.035 0.000 0.543