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 1opp_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPDVSSALDK LKEFGNTLED KARELISRIK QSELSAKM 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 T HA 0.000 4.338 4.350 -0.020 0.000 0.228 1 T C 0.000 174.688 174.700 -0.021 0.000 1.109 1 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 1 T CB 0.000 68.858 68.868 -0.018 0.000 0.612 2 P HA -0.001 4.403 4.420 -0.028 0.000 0.287 2 P C -1.196 176.088 177.300 -0.026 0.000 1.282 2 P CA -0.608 62.473 63.100 -0.031 0.000 0.804 2 P CB 0.678 32.352 31.700 -0.044 0.000 1.323 3 D N 0.107 120.490 120.400 -0.028 0.000 2.380 3 D HA -0.177 4.452 4.640 -0.019 0.000 0.270 3 D C -0.578 175.708 176.300 -0.023 0.000 1.363 3 D CA 0.386 54.372 54.000 -0.023 0.000 1.057 3 D CB -0.320 40.466 40.800 -0.022 0.000 1.096 3 D HN 0.168 8.519 8.370 -0.032 0.000 0.524 4 V N 6.200 126.103 119.914 -0.019 0.000 2.242 4 V HA -0.072 4.036 4.120 -0.021 0.000 0.242 4 V C -1.016 175.069 176.094 -0.015 0.000 1.240 4 V CA 0.724 63.013 62.300 -0.018 0.000 1.211 4 V CB -0.392 31.422 31.823 -0.015 0.000 1.338 4 V HN -0.079 8.100 8.190 -0.017 0.000 0.499 5 S N 6.644 122.334 115.700 -0.016 0.000 1.409 5 S HA 0.004 4.467 4.470 -0.011 0.000 0.128 5 S C 0.059 174.651 174.600 -0.013 0.000 0.536 5 S CA 0.407 58.599 58.200 -0.013 0.000 1.628 5 S CB 0.259 63.452 63.200 -0.011 0.000 0.870 5 S HN 0.321 8.619 8.310 -0.019 0.000 0.292 6 S N 2.165 117.855 115.700 -0.017 0.000 2.801 6 S HA 0.212 4.673 4.470 -0.016 0.000 0.236 6 S C -0.986 173.598 174.600 -0.026 0.000 0.852 6 S CA 0.500 58.689 58.200 -0.018 0.000 1.089 6 S CB 1.220 64.412 63.200 -0.014 0.000 1.376 6 S HN -0.613 7.686 8.310 -0.019 0.000 0.470 7 A N 0.805 123.606 122.820 -0.032 0.000 2.063 7 A HA 0.018 4.307 4.320 -0.052 0.000 0.211 7 A C 1.126 178.677 177.584 -0.055 0.000 1.177 7 A CA 1.369 53.378 52.037 -0.047 0.000 0.759 7 A CB 0.295 19.267 19.000 -0.046 0.000 0.857 7 A HN -0.249 7.885 8.150 -0.027 0.000 0.468 8 L N -0.847 120.353 121.223 -0.039 0.000 2.201 8 L HA -0.264 4.050 4.340 -0.044 0.000 0.212 8 L C 0.664 177.517 176.870 -0.028 0.000 1.105 8 L CA 1.957 56.776 54.840 -0.034 0.000 0.775 8 L CB -0.787 41.259 42.059 -0.020 0.000 0.913 8 L HN -0.154 8.057 8.230 -0.031 0.000 0.440 9 D N -2.191 118.194 120.400 -0.024 0.000 2.149 9 D HA -0.381 4.256 4.640 -0.006 0.000 0.194 9 D C 2.296 178.588 176.300 -0.013 0.000 1.001 9 D CA 3.219 57.211 54.000 -0.013 0.000 0.849 9 D CB -0.202 40.591 40.800 -0.012 0.000 0.939 9 D HN 0.017 8.349 8.370 -0.025 0.024 0.449 10 K N -1.657 118.721 120.400 -0.036 0.000 2.097 10 K HA -0.226 4.089 4.320 -0.008 0.000 0.206 10 K C 1.654 178.240 176.600 -0.023 0.000 1.049 10 K CA 2.512 58.773 56.287 -0.044 0.000 0.933 10 K CB -0.014 32.418 32.500 -0.113 0.000 0.717 10 K HN -0.609 7.598 8.250 -0.049 0.014 0.442 11 L N -4.502 116.694 121.223 -0.044 0.000 2.376 11 L HA -0.126 4.237 4.340 0.038 0.000 0.219 11 L C 1.679 178.594 176.870 0.076 0.000 1.133 11 L CA 1.313 56.159 54.840 0.010 0.000 0.816 11 L CB -0.748 41.298 42.059 -0.021 0.000 0.933 11 L HN -0.627 7.443 8.230 -0.063 0.122 0.449 12 K N -0.693 119.736 120.400 0.048 0.000 3.006 12 K HA -0.105 4.247 4.320 0.054 0.000 0.262 12 K C -1.057 175.580 176.600 0.061 0.000 1.289 12 K CA 0.661 56.978 56.287 0.049 0.000 1.245 12 K CB -1.273 31.243 32.500 0.027 0.000 1.614 12 K HN -0.592 7.533 8.250 0.021 0.138 0.322 13 E N 1.235 121.493 120.200 0.097 0.000 2.263 13 E HA -0.140 4.250 4.350 0.067 0.000 0.289 13 E C -0.261 176.430 176.600 0.151 0.000 1.064 13 E CA 0.769 57.229 56.400 0.099 0.000 2.185 13 E CB -0.207 29.545 29.700 0.086 0.000 2.453 13 E HN -0.287 8.094 8.360 0.123 0.053 1.157 14 F N 2.086 122.036 119.950 -0.000 0.000 2.304 14 F HA -0.242 4.285 4.527 -0.000 0.000 0.301 14 F C 0.933 176.733 175.800 -0.000 0.000 1.052 14 F CA 2.253 60.253 58.000 -0.000 0.000 1.389 14 F CB 0.163 39.163 39.000 -0.000 0.000 1.081 14 F HN -0.342 8.114 8.300 0.259 0.000 0.538 15 G N -2.600 106.364 108.800 0.273 0.000 2.441 15 G HA2 -0.329 3.677 3.960 0.077 0.000 0.212 15 G HA3 -0.329 3.732 3.960 0.168 0.000 0.212 15 G C 0.519 175.425 174.900 0.010 0.000 1.164 15 G CA 0.974 46.152 45.100 0.129 0.000 0.811 15 G HN -0.460 8.027 8.290 0.288 -0.024 0.535 16 N N 1.040 119.755 118.700 0.026 0.000 2.137 16 N HA -0.298 4.442 4.740 0.000 0.000 0.190 16 N C 2.052 177.541 175.510 -0.035 0.000 1.017 16 N CA 2.918 55.968 53.050 -0.000 0.000 0.859 16 N CB -0.232 38.263 38.487 0.013 0.000 1.002 16 N HN -0.643 7.776 8.380 0.065 0.000 0.428 17 T N 0.986 115.501 114.554 -0.064 0.000 2.951 17 T HA -0.257 4.056 4.350 -0.062 0.000 0.268 17 T C 1.486 176.106 174.700 -0.133 0.000 1.073 17 T CA 3.957 66.000 62.100 -0.096 0.000 1.134 17 T CB -0.041 68.758 68.868 -0.115 0.000 0.884 17 T HN -0.389 7.792 8.240 -0.048 0.031 0.479 18 L N 0.504 121.623 121.223 -0.173 0.000 2.209 18 L HA -0.063 4.175 4.340 -0.169 0.000 0.207 18 L C 0.925 177.741 176.870 -0.091 0.000 1.094 18 L CA 2.247 56.988 54.840 -0.165 0.000 0.790 18 L CB 0.009 41.938 42.059 -0.217 0.000 0.932 18 L HN -0.707 7.271 8.230 -0.183 0.141 0.447 19 E N -1.828 118.333 120.200 -0.064 0.000 2.478 19 E HA -0.281 4.048 4.350 -0.035 0.000 0.198 19 E C 1.010 177.589 176.600 -0.035 0.000 1.046 19 E CA 1.612 57.989 56.400 -0.038 0.000 0.870 19 E CB -0.469 29.218 29.700 -0.023 0.000 0.818 19 E HN -0.674 7.646 8.360 -0.067 0.000 0.527 20 D N -3.561 116.814 120.400 -0.043 0.000 2.454 20 D HA 0.165 4.788 4.640 -0.028 0.000 0.214 20 D C 0.862 177.138 176.300 -0.041 0.000 1.088 20 D CA 1.187 55.166 54.000 -0.035 0.000 0.855 20 D CB 1.255 42.037 40.800 -0.031 0.000 1.025 20 D HN -0.605 7.558 8.370 -0.057 0.173 0.502 21 K N -1.497 118.869 120.400 -0.057 0.000 2.444 21 K HA 0.004 4.296 4.320 -0.046 0.000 0.193 21 K C -0.330 176.239 176.600 -0.050 0.000 1.024 21 K CA -0.719 55.533 56.287 -0.058 0.000 1.077 21 K CB -0.069 32.382 32.500 -0.083 0.000 0.833 21 K HN -0.443 7.651 8.250 -0.070 0.114 0.517 22 A N -3.611 119.182 122.820 -0.044 0.000 2.573 22 A HA 0.268 4.569 4.320 -0.030 0.000 0.269 22 A C -1.000 176.569 177.584 -0.026 0.000 0.901 22 A CA 0.264 52.280 52.037 -0.034 0.000 1.066 22 A CB 0.534 19.512 19.000 -0.037 0.000 1.221 22 A HN -0.373 7.687 8.150 -0.047 0.062 0.483 23 R N -1.598 118.888 120.500 -0.024 0.000 2.871 23 R HA 0.166 4.496 4.340 -0.016 0.000 0.176 23 R C 0.571 176.861 176.300 -0.016 0.000 0.830 23 R CA 1.197 57.286 56.100 -0.018 0.000 1.160 23 R CB 1.084 31.374 30.300 -0.018 0.000 1.614 23 R HN -0.345 7.908 8.270 -0.028 0.000 0.596 24 E N -0.177 120.012 120.200 -0.019 0.000 2.216 24 E HA -0.010 4.332 4.350 -0.013 0.000 0.192 24 E C 1.718 178.308 176.600 -0.016 0.000 0.973 24 E CA 1.911 58.301 56.400 -0.016 0.000 0.851 24 E CB 0.617 30.307 29.700 -0.016 0.000 0.804 24 E HN -0.522 7.718 8.360 -0.022 0.107 0.477 25 L N -0.113 121.098 121.223 -0.020 0.000 2.201 25 L HA -0.250 4.079 4.340 -0.018 0.000 0.212 25 L C 1.116 177.976 176.870 -0.016 0.000 1.105 25 L CA 3.052 57.880 54.840 -0.020 0.000 0.775 25 L CB 0.100 42.144 42.059 -0.025 0.000 0.913 25 L HN -0.812 7.403 8.230 -0.024 0.000 0.440 26 I N -3.358 117.203 120.570 -0.016 0.000 2.493 26 I HA -0.463 3.700 4.170 -0.013 0.000 0.254 26 I C 1.446 177.556 176.117 -0.010 0.000 1.160 26 I CA 2.806 64.099 61.300 -0.013 0.000 1.445 26 I CB -0.293 37.700 38.000 -0.012 0.000 1.086 26 I HN -0.055 8.117 8.210 -0.017 0.028 0.433 27 S N -0.830 114.864 115.700 -0.010 0.000 2.414 27 S HA -0.259 4.206 4.470 -0.008 0.000 0.227 27 S C 1.615 176.210 174.600 -0.008 0.000 1.022 27 S CA 2.940 61.135 58.200 -0.009 0.000 0.958 27 S CB -0.208 62.987 63.200 -0.008 0.000 0.797 27 S HN -0.608 7.584 8.310 -0.012 0.111 0.493 28 R N 0.825 121.319 120.500 -0.010 0.000 2.189 28 R HA -0.150 4.185 4.340 -0.008 0.000 0.218 28 R C 1.067 177.362 176.300 -0.009 0.000 1.074 28 R CA 2.502 58.597 56.100 -0.009 0.000 0.991 28 R CB -0.059 30.235 30.300 -0.011 0.000 0.883 28 R HN -0.809 7.341 8.270 -0.011 0.113 0.457 29 I N -2.356 118.209 120.570 -0.009 0.000 2.703 29 I HA -0.034 4.131 4.170 -0.008 0.000 0.259 29 I C 1.266 177.379 176.117 -0.007 0.000 1.151 29 I CA -0.180 61.115 61.300 -0.008 0.000 1.470 29 I CB 0.190 38.184 38.000 -0.009 0.000 1.112 29 I HN -0.302 7.789 8.210 -0.010 0.113 0.437 30 K N -1.173 119.223 120.400 -0.007 0.000 2.148 30 K HA -0.245 4.072 4.320 -0.005 0.000 0.204 30 K C 1.561 178.158 176.600 -0.005 0.000 1.050 30 K CA 2.305 58.589 56.287 -0.005 0.000 0.942 30 K CB -0.855 31.642 32.500 -0.005 0.000 0.724 30 K HN -0.652 7.594 8.250 -0.007 0.000 0.446 31 Q N -0.101 119.696 119.800 -0.005 0.000 2.297 31 Q HA -0.028 4.309 4.340 -0.004 0.000 0.265 31 Q C -1.124 174.874 176.000 -0.004 0.000 0.904 31 Q CA -0.551 55.249 55.803 -0.005 0.000 0.969 31 Q CB -0.430 28.305 28.738 -0.005 0.000 1.115 31 Q HN -0.547 7.694 8.270 -0.006 0.025 0.433 32 S N -4.327 111.370 115.700 -0.004 0.000 2.565 32 S HA 0.207 4.675 4.470 -0.004 0.000 0.207 32 S C 0.099 174.696 174.600 -0.004 0.000 0.769 32 S CA 0.017 58.215 58.200 -0.004 0.000 0.945 32 S CB 0.954 64.151 63.200 -0.005 0.000 1.653 32 S HN -0.623 7.575 8.310 -0.004 0.109 0.509 33 E N 0.717 120.914 120.200 -0.004 0.000 2.887 33 E HA 0.252 4.600 4.350 -0.003 0.000 0.206 33 E C 0.117 176.716 176.600 -0.003 0.000 0.983 33 E CA 0.291 56.689 56.400 -0.003 0.000 1.141 33 E CB 0.952 30.650 29.700 -0.003 0.000 1.061 33 E HN 0.613 8.970 8.360 -0.003 0.000 0.468 34 L N -4.437 116.784 121.223 -0.003 0.000 2.467 34 L HA 0.490 4.828 4.340 -0.002 0.000 0.213 34 L C 0.520 177.389 176.870 -0.002 0.000 1.053 34 L CA 0.486 55.325 54.840 -0.002 0.000 0.847 34 L CB 0.359 42.417 42.059 -0.002 0.000 1.075 34 L HN -0.217 7.944 8.230 -0.003 0.068 0.479 35 S N -0.369 115.330 115.700 -0.002 0.000 3.521 35 S HA -0.268 4.201 4.470 -0.002 0.000 0.328 35 S C 0.246 174.846 174.600 -0.002 0.000 1.165 35 S CA 1.273 59.472 58.200 -0.002 0.000 0.941 35 S CB -0.131 63.068 63.200 -0.002 0.000 0.951 35 S HN 0.152 8.460 8.310 -0.002 0.000 0.539 36 A N -0.790 122.029 122.820 -0.002 0.000 1.993 36 A HA 0.068 4.387 4.320 -0.001 0.000 0.207 36 A C 0.218 177.801 177.584 -0.002 0.000 1.224 36 A CA 1.091 53.127 52.037 -0.002 0.000 0.749 36 A CB 0.699 19.698 19.000 -0.002 0.000 0.884 36 A HN -0.017 8.095 8.150 -0.002 0.036 0.467 37 K N -2.924 117.475 120.400 -0.002 0.000 3.360 37 K HA 0.099 4.418 4.320 -0.002 0.000 0.179 37 K C -0.884 175.715 176.600 -0.002 0.000 1.034 37 K CA -0.477 55.809 56.287 -0.002 0.000 0.938 37 K CB 0.934 33.433 32.500 -0.002 0.000 0.696 37 K HN -0.056 8.193 8.250 -0.002 0.000 0.437 38 M N 0.000 119.599 119.600 -0.002 0.000 0.000 38 M HA 0.000 4.478 4.480 -0.003 0.000 0.000 38 M CA 0.000 55.298 55.300 -0.002 0.000 0.000 38 M CB 0.000 32.599 32.600 -0.003 0.000 0.000 38 M HN 0.000 8.289 8.290 -0.002 0.000 0.000