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 3a0h_1_i DATA FIRST_RESID 5001 DATA SEQUENCE METLKITVYI VVTFFVLLFV FGFLSGDPAR NPKRK 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 5001 M HA 0.000 nan 4.480 nan 0.000 0.227 5001 M C 0.000 176.288 176.300 -0.020 0.000 1.140 5001 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 5001 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 5002 E N 1.869 122.063 120.200 -0.010 0.000 2.352 5002 E HA -0.126 4.216 4.350 -0.013 0.000 0.203 5002 E C 1.180 177.772 176.600 -0.013 0.000 1.024 5002 E CA 2.525 58.921 56.400 -0.006 0.000 0.842 5002 E CB -0.043 29.663 29.700 0.009 0.000 0.753 5002 E HN 0.654 nan 8.360 nan 0.000 0.508 5003 T N 0.290 114.834 114.554 -0.016 0.000 2.622 5003 T HA -0.207 4.135 4.350 -0.013 0.000 0.266 5003 T C 1.578 176.252 174.700 -0.044 0.000 1.047 5003 T CA 1.267 63.356 62.100 -0.018 0.000 1.159 5003 T CB -0.420 68.439 68.868 -0.015 0.000 0.863 5003 T HN 0.135 nan 8.240 nan 0.000 0.422 5004 L N 1.700 122.887 121.223 -0.060 0.000 1.997 5004 L HA -0.168 4.164 4.340 -0.013 0.000 0.216 5004 L C 2.454 179.223 176.870 -0.169 0.000 1.074 5004 L CA 1.971 56.754 54.840 -0.095 0.000 0.763 5004 L CB -0.720 41.287 42.059 -0.088 0.000 0.890 5004 L HN 0.209 nan 8.230 nan 0.000 0.434 5005 K N -0.378 119.915 120.400 -0.179 0.000 2.117 5005 K HA -0.267 4.045 4.320 -0.013 0.000 0.215 5005 K C 1.910 178.173 176.600 -0.561 0.000 1.053 5005 K CA 2.738 58.831 56.287 -0.323 0.000 0.935 5005 K CB -0.379 32.048 32.500 -0.121 0.000 0.719 5005 K HN 0.626 nan 8.250 nan 0.000 0.460 5006 I N -1.031 119.421 120.570 -0.198 0.000 2.400 5006 I HA -0.118 4.044 4.170 -0.013 0.000 0.248 5006 I C 2.306 178.394 176.117 -0.048 0.000 1.109 5006 I CA 1.175 62.460 61.300 -0.025 0.000 1.425 5006 I CB -1.339 36.731 38.000 0.117 0.000 1.094 5006 I HN 0.132 nan 8.210 nan 0.000 0.425 5007 T N 1.421 115.935 114.554 -0.066 0.000 2.721 5007 T HA -0.178 4.164 4.350 -0.013 0.000 0.268 5007 T C 1.825 176.492 174.700 -0.056 0.000 1.038 5007 T CA 2.009 64.087 62.100 -0.037 0.000 1.145 5007 T CB -1.447 67.393 68.868 -0.046 0.000 0.858 5007 T HN 0.398 nan 8.240 nan 0.000 0.459 5008 V N -0.890 118.927 119.914 -0.163 0.000 2.255 5008 V HA -0.041 4.071 4.120 -0.013 0.000 0.243 5008 V C 2.355 178.411 176.094 -0.063 0.000 1.038 5008 V CA 1.052 63.252 62.300 -0.167 0.000 1.008 5008 V CB -1.761 29.898 31.823 -0.273 0.000 0.645 5008 V HN 0.454 nan 8.190 nan 0.000 0.449 5009 Y N 1.433 121.739 120.300 0.010 0.000 2.003 5009 Y HA -0.325 4.215 4.550 -0.015 0.000 0.261 5009 Y C 2.769 178.706 175.900 0.061 0.000 1.211 5009 Y CA 2.075 60.190 58.100 0.026 0.000 1.098 5009 Y CB -0.620 37.856 38.460 0.027 0.000 0.925 5009 Y HN 0.221 nan 8.280 nan 0.000 0.498 5010 I N -0.508 120.218 120.570 0.260 0.000 2.145 5010 I HA -0.273 3.889 4.170 -0.013 0.000 0.244 5010 I C 2.230 178.511 176.117 0.273 0.000 1.075 5010 I CA 1.487 62.926 61.300 0.233 0.000 1.332 5010 I CB -1.990 36.125 38.000 0.191 0.000 1.033 5010 I HN 0.143 nan 8.210 nan 0.000 0.410 5011 V N 0.610 120.633 119.914 0.182 0.000 2.490 5011 V HA -0.182 3.930 4.120 -0.013 0.000 0.250 5011 V C 2.706 178.871 176.094 0.119 0.000 1.061 5011 V CA 1.361 63.745 62.300 0.141 0.000 1.064 5011 V CB -0.563 31.248 31.823 -0.020 0.000 0.670 5011 V HN 0.313 nan 8.190 nan 0.000 0.461 5012 V N -0.273 119.702 119.914 0.102 0.000 2.379 5012 V HA -0.171 3.940 4.120 -0.013 0.000 0.243 5012 V C 2.515 178.734 176.094 0.208 0.000 1.035 5012 V CA 2.529 64.875 62.300 0.076 0.000 1.035 5012 V CB 0.003 31.875 31.823 0.083 0.000 0.673 5012 V HN 0.671 nan 8.190 nan 0.000 0.457 5013 T N 0.881 115.576 114.554 0.234 0.000 2.643 5013 T HA -0.209 4.132 4.350 -0.013 0.000 0.264 5013 T C 1.678 176.562 174.700 0.306 0.000 1.045 5013 T CA 1.960 64.184 62.100 0.208 0.000 1.155 5013 T CB -0.592 68.374 68.868 0.163 0.000 0.863 5013 T HN 0.448 nan 8.240 nan 0.000 0.420 5014 F N 2.205 122.250 119.950 0.158 0.000 2.050 5014 F HA -0.266 4.254 4.527 -0.011 0.000 0.294 5014 F C 1.783 177.648 175.800 0.108 0.000 1.113 5014 F CA 1.199 59.270 58.000 0.118 0.000 1.225 5014 F CB -1.267 37.830 39.000 0.162 0.000 0.953 5014 F HN 0.117 nan 8.300 nan 0.000 0.501 5015 F N 0.275 120.467 119.950 0.402 0.000 2.095 5015 F HA -0.197 4.323 4.527 -0.011 0.000 0.298 5015 F C 2.520 178.433 175.800 0.188 0.000 1.104 5015 F CA 1.811 59.939 58.000 0.214 0.000 1.232 5015 F CB -1.458 37.534 39.000 -0.013 0.000 0.987 5015 F HN -0.136 nan 8.300 nan 0.000 0.475 5016 V N 0.492 120.605 119.914 0.332 0.000 2.332 5016 V HA -0.307 3.805 4.120 -0.013 0.000 0.248 5016 V C 2.426 178.633 176.094 0.188 0.000 1.055 5016 V CA 1.647 64.083 62.300 0.228 0.000 1.038 5016 V CB -0.834 31.073 31.823 0.140 0.000 0.651 5016 V HN 0.337 nan 8.190 nan 0.000 0.450 5017 L N -0.878 120.391 121.223 0.077 0.000 2.093 5017 L HA -0.157 4.175 4.340 -0.013 0.000 0.208 5017 L C 2.424 179.212 176.870 -0.136 0.000 1.085 5017 L CA 1.479 56.207 54.840 -0.186 0.000 0.755 5017 L CB -0.521 41.382 42.059 -0.259 0.000 0.904 5017 L HN 0.333 nan 8.230 nan 0.000 0.435 5018 L N -0.923 120.356 121.223 0.093 0.000 2.201 5018 L HA -0.223 4.109 4.340 -0.013 0.000 0.212 5018 L C 2.528 179.492 176.870 0.156 0.000 1.105 5018 L CA 0.866 55.787 54.840 0.135 0.000 0.775 5018 L CB -0.128 42.046 42.059 0.191 0.000 0.913 5018 L HN 0.153 nan 8.230 nan 0.000 0.440 5019 F N 0.215 120.183 119.950 0.030 0.000 2.031 5019 F HA -0.212 4.314 4.527 -0.001 0.000 0.295 5019 F C 2.190 178.004 175.800 0.024 0.000 1.133 5019 F CA 2.334 60.336 58.000 0.003 0.000 1.188 5019 F CB -0.882 38.132 39.000 0.023 0.000 0.974 5019 F HN -0.098 nan 8.300 nan 0.000 0.473 5020 V N -0.223 119.603 119.914 -0.147 0.000 2.255 5020 V HA -0.318 3.794 4.120 -0.013 0.000 0.247 5020 V C 2.419 178.516 176.094 0.005 0.000 1.051 5020 V CA 1.907 64.074 62.300 -0.222 0.000 1.018 5020 V CB -1.501 30.262 31.823 -0.099 0.000 0.641 5020 V HN 0.289 nan 8.190 nan 0.000 0.445 5021 F N 2.122 122.044 119.950 -0.047 0.000 2.449 5021 F HA 0.054 4.573 4.527 -0.012 0.000 0.299 5021 F C 2.226 178.002 175.800 -0.040 0.000 1.092 5021 F CA 0.797 58.776 58.000 -0.034 0.000 1.446 5021 F CB -1.437 37.547 39.000 -0.026 0.000 1.084 5021 F HN 0.250 nan 8.300 nan 0.000 0.567 5022 G N -1.752 107.111 108.800 0.106 0.000 2.441 5022 G HA2 -0.133 3.819 3.960 -0.013 0.000 0.212 5022 G HA3 -0.133 3.819 3.960 -0.013 0.000 0.212 5022 G C 1.756 176.695 174.900 0.064 0.000 1.164 5022 G CA -0.025 45.091 45.100 0.026 0.000 0.811 5022 G HN 0.351 nan 8.290 nan 0.000 0.535 5023 F N 0.229 120.084 119.950 -0.158 0.000 2.416 5023 F HA 0.252 4.769 4.527 -0.016 0.000 0.296 5023 F C 2.455 178.197 175.800 -0.097 0.000 1.099 5023 F CA -0.275 57.623 58.000 -0.169 0.000 1.427 5023 F CB 0.227 39.024 39.000 -0.337 0.000 1.079 5023 F HN 0.012 nan 8.300 nan 0.000 0.536 5024 L N -0.084 121.222 121.223 0.138 0.000 2.012 5024 L HA -0.250 4.082 4.340 -0.013 0.000 0.210 5024 L C 2.373 179.278 176.870 0.058 0.000 1.073 5024 L CA 1.685 56.583 54.840 0.097 0.000 0.748 5024 L CB -0.754 41.411 42.059 0.177 0.000 0.891 5024 L HN 0.123 nan 8.230 nan 0.000 0.431 5025 S N 0.402 116.136 115.700 0.057 0.000 2.977 5025 S HA 0.058 4.520 4.470 -0.013 0.000 0.241 5025 S C 0.984 175.600 174.600 0.027 0.000 0.994 5025 S CA 0.161 58.373 58.200 0.019 0.000 1.054 5025 S CB -1.636 61.566 63.200 0.005 0.000 0.818 5025 S HN 0.569 nan 8.310 nan 0.000 0.534 5026 G N 0.936 109.752 108.800 0.028 0.000 3.176 5026 G HA2 -0.222 3.730 3.960 -0.013 0.000 0.405 5026 G HA3 -0.222 3.730 3.960 -0.013 0.000 0.405 5026 G C -0.331 174.585 174.900 0.027 0.000 0.496 5026 G CA -0.014 45.089 45.100 0.005 0.000 1.094 5026 G HN 0.542 nan 8.290 nan 0.000 0.527 5027 D N 2.756 123.169 120.400 0.021 0.000 2.358 5027 D HA 0.248 4.880 4.640 -0.013 0.000 0.224 5027 D C -0.721 175.588 176.300 0.015 0.000 1.123 5027 D CA -0.500 53.532 54.000 0.053 0.000 0.833 5027 D CB 0.324 41.209 40.800 0.143 0.000 0.946 5027 D HN 0.364 nan 8.370 nan 0.000 0.505 5028 P HA -0.041 nan 4.420 nan 0.000 0.225 5028 P C -0.091 177.211 177.300 0.003 0.000 1.148 5028 P CA 0.731 63.824 63.100 -0.012 0.000 0.779 5028 P CB 0.322 32.011 31.700 -0.019 0.000 0.780 5029 A N -0.583 122.244 122.820 0.011 0.000 2.281 5029 A HA 0.688 5.000 4.320 -0.013 0.000 0.329 5029 A C 0.143 177.743 177.584 0.028 0.000 1.122 5029 A CA -0.406 51.639 52.037 0.015 0.000 0.850 5029 A CB 0.742 19.749 19.000 0.011 0.000 1.207 5029 A HN -0.031 nan 8.150 nan 0.000 0.495 5030 R N 0.056 120.572 120.500 0.026 0.000 3.107 5030 R HA -0.100 4.232 4.340 -0.013 0.000 0.269 5030 R C -0.542 175.780 176.300 0.036 0.000 1.085 5030 R CA 0.945 57.065 56.100 0.034 0.000 0.713 5030 R CB -2.707 27.623 30.300 0.049 0.000 1.328 5030 R HN 1.201 nan 8.270 nan 0.000 0.389 5031 N N -0.762 117.953 118.700 0.026 0.000 3.449 5031 N HA 0.438 5.170 4.740 -0.013 0.000 0.312 5031 N C -2.948 172.573 175.510 0.018 0.000 1.582 5031 N CA -1.193 51.872 53.050 0.025 0.000 0.850 5031 N CB 0.608 39.110 38.487 0.024 0.000 1.822 5031 N HN -0.123 nan 8.380 nan 0.000 0.577 5032 P HA 0.236 nan 4.420 nan 0.000 0.275 5032 P C -0.356 176.950 177.300 0.009 0.000 1.276 5032 P CA 0.278 63.385 63.100 0.012 0.000 0.782 5032 P CB 0.436 32.143 31.700 0.012 0.000 0.851 5033 K N 3.803 124.208 120.400 0.008 0.000 3.294 5033 K HA -0.131 4.181 4.320 -0.013 0.000 0.277 5033 K C 0.876 177.479 176.600 0.005 0.000 1.235 5033 K CA 0.520 56.810 56.287 0.006 0.000 0.818 5033 K CB -0.981 31.522 32.500 0.005 0.000 1.371 5033 K HN 0.838 nan 8.250 nan 0.000 0.520 5034 R N -0.821 119.684 120.500 0.007 0.000 3.422 5034 R HA -0.274 4.058 4.340 -0.013 0.000 0.223 5034 R C 0.178 176.480 176.300 0.004 0.000 0.969 5034 R CA 2.108 58.212 56.100 0.007 0.000 0.651 5034 R CB -1.501 28.802 30.300 0.006 0.000 1.123 5034 R HN 0.456 nan 8.270 nan 0.000 0.516 5035 K N 0.000 120.402 120.400 0.004 0.000 0.000 5035 K HA 0.000 4.312 4.320 -0.013 0.000 0.000 5035 K CA 0.000 56.288 56.287 0.001 0.000 0.000 5035 K CB 0.000 32.501 32.500 0.001 0.000 0.000 5035 K HN 0.000 nan 8.250 nan 0.000 0.000