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 3dvu_1_C DATA FIRST_RESID 106 DATA SEQUENCE GGTMENLSRR LKVTGDLFDI MSGQ 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 106 G C 0.000 174.899 174.900 -0.001 0.000 0.946 106 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 107 G N 0.579 109.378 108.800 -0.001 0.000 2.394 107 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.214 107 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.214 107 G C 1.717 176.617 174.900 -0.000 0.000 1.176 107 G CA 2.374 47.474 45.100 -0.000 0.000 0.786 107 G HN 0.574 nan 8.290 nan 0.000 0.533 108 T N 0.300 114.854 114.554 -0.000 0.000 2.822 108 T HA -0.174 4.175 4.350 -0.001 0.000 0.270 108 T C 2.207 176.907 174.700 -0.001 0.000 1.064 108 T CA 1.789 63.889 62.100 -0.000 0.000 1.131 108 T CB -0.297 68.571 68.868 -0.000 0.000 0.858 108 T HN 0.297 nan 8.240 nan 0.000 0.483 109 M N 0.163 119.762 119.600 -0.001 0.000 2.156 109 M HA -0.051 4.428 4.480 -0.001 0.000 0.264 109 M C 2.069 178.368 176.300 -0.002 0.000 1.067 109 M CA 1.796 57.095 55.300 -0.002 0.000 1.131 109 M CB -0.236 32.362 32.600 -0.002 0.000 1.368 109 M HN 0.333 nan 8.290 nan 0.000 0.416 110 E N 0.419 120.619 120.200 -0.001 0.000 2.153 110 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 110 E C 1.664 178.263 176.600 -0.000 0.000 0.988 110 E CA 1.076 57.476 56.400 -0.001 0.000 0.811 110 E CB -0.303 29.396 29.700 -0.001 0.000 0.746 110 E HN 0.629 nan 8.360 nan 0.000 0.466 111 N N 1.003 119.703 118.700 0.000 0.000 2.120 111 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 111 N C 1.931 177.442 175.510 0.001 0.000 1.024 111 N CA 0.664 53.714 53.050 0.001 0.000 0.852 111 N CB -0.208 38.280 38.487 0.002 0.000 1.003 111 N HN 0.110 nan 8.380 nan 0.000 0.424 112 L N 1.593 122.816 121.223 -0.000 0.000 1.994 112 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 112 L C 2.465 179.334 176.870 -0.002 0.000 1.071 112 L CA 1.710 56.549 54.840 -0.001 0.000 0.745 112 L CB -1.042 41.016 42.059 -0.002 0.000 0.892 112 L HN 0.213 nan 8.230 nan 0.000 0.431 113 S N -0.884 114.814 115.700 -0.003 0.000 2.383 113 S HA -0.255 4.215 4.470 -0.001 0.000 0.229 113 S C 2.259 176.857 174.600 -0.002 0.000 1.030 113 S CA 1.043 59.240 58.200 -0.004 0.000 1.002 113 S CB -0.721 62.476 63.200 -0.005 0.000 0.829 113 S HN 0.495 nan 8.310 nan 0.000 0.467 114 R N 1.771 122.271 120.500 0.000 0.000 2.066 114 R HA 0.046 4.385 4.340 -0.001 0.000 0.232 114 R C 2.486 178.789 176.300 0.005 0.000 1.131 114 R CA 1.311 57.413 56.100 0.003 0.000 0.955 114 R CB -0.388 29.914 30.300 0.003 0.000 0.851 114 R HN 0.512 nan 8.270 nan 0.000 0.432 115 R N 0.161 120.664 120.500 0.005 0.000 2.120 115 R HA -0.058 4.282 4.340 -0.001 0.000 0.234 115 R C 2.430 178.736 176.300 0.010 0.000 1.123 115 R CA 1.061 57.166 56.100 0.009 0.000 0.975 115 R CB -0.266 30.039 30.300 0.008 0.000 0.866 115 R HN 0.254 nan 8.270 nan 0.000 0.446 116 L N 0.624 121.849 121.223 0.003 0.000 2.131 116 L HA -0.103 4.236 4.340 -0.001 0.000 0.206 116 L C 2.363 179.232 176.870 -0.001 0.000 1.087 116 L CA 1.218 56.057 54.840 -0.003 0.000 0.767 116 L CB -0.243 41.809 42.059 -0.012 0.000 0.917 116 L HN 0.118 nan 8.230 nan 0.000 0.441 117 K N -0.290 120.111 120.400 0.001 0.000 2.025 117 K HA -0.122 4.198 4.320 -0.001 0.000 0.207 117 K C 2.063 178.672 176.600 0.015 0.000 1.049 117 K CA 1.148 57.437 56.287 0.004 0.000 0.933 117 K CB -0.192 32.310 32.500 0.003 0.000 0.714 117 K HN 0.073 nan 8.250 nan 0.000 0.438 118 V N 1.426 121.351 119.914 0.018 0.000 2.255 118 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 118 V C 2.188 178.307 176.094 0.042 0.000 1.051 118 V CA 2.277 64.593 62.300 0.026 0.000 1.018 118 V CB -0.738 31.098 31.823 0.021 0.000 0.641 118 V HN 0.423 nan 8.190 nan 0.000 0.445 119 T N 0.104 114.685 114.554 0.045 0.000 2.788 119 T HA -0.096 4.254 4.350 -0.001 0.000 0.268 119 T C 1.888 176.653 174.700 0.109 0.000 1.044 119 T CA 1.373 63.519 62.100 0.076 0.000 1.139 119 T CB -0.641 68.268 68.868 0.068 0.000 0.867 119 T HN 0.624 nan 8.240 nan 0.000 0.454 120 G N 1.881 110.713 108.800 0.053 0.000 2.421 120 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 120 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 120 G C 1.283 176.238 174.900 0.091 0.000 1.171 120 G CA 0.906 46.026 45.100 0.033 0.000 0.775 120 G HN 0.379 nan 8.290 nan 0.000 0.543 121 D N 0.491 120.931 120.400 0.067 0.000 2.144 121 D HA -0.052 4.588 4.640 -0.001 0.000 0.199 121 D C 2.599 178.949 176.300 0.083 0.000 0.984 121 D CA 0.532 54.571 54.000 0.065 0.000 0.834 121 D CB -0.215 40.609 40.800 0.040 0.000 0.955 121 D HN 0.323 nan 8.370 nan 0.000 0.465 122 L N -0.560 120.717 121.223 0.089 0.000 2.179 122 L HA -0.010 4.329 4.340 -0.001 0.000 0.208 122 L C 2.259 179.186 176.870 0.095 0.000 1.096 122 L CA 0.178 55.062 54.840 0.072 0.000 0.779 122 L CB -0.321 41.769 42.059 0.053 0.000 0.922 122 L HN -0.064 nan 8.230 nan 0.000 0.443 123 F N 1.450 121.400 119.950 -0.000 0.000 2.069 123 F HA -0.328 4.199 4.527 -0.000 0.000 0.298 123 F C 2.326 178.126 175.800 -0.000 0.000 1.113 123 F CA 1.856 59.856 58.000 -0.000 0.000 1.214 123 F CB -0.266 38.734 39.000 -0.000 0.000 0.978 123 F HN 0.127 nan 8.300 nan 0.000 0.474 124 D N 0.142 120.737 120.400 0.325 0.000 2.311 124 D HA -0.241 4.399 4.640 -0.001 0.000 0.204 124 D C 1.863 178.202 176.300 0.066 0.000 1.000 124 D CA 1.550 55.668 54.000 0.196 0.000 0.910 124 D CB -0.106 40.773 40.800 0.131 0.000 0.900 124 D HN 0.347 nan 8.370 nan 0.000 0.463 125 I N -0.692 119.885 120.570 0.012 0.000 4.187 125 I HA 0.065 4.235 4.170 -0.001 0.000 0.326 125 I C 1.153 177.228 176.117 -0.070 0.000 1.302 125 I CA 0.313 61.600 61.300 -0.021 0.000 1.196 125 I CB 0.372 38.368 38.000 -0.006 0.000 1.095 125 I HN -0.208 nan 8.210 nan 0.000 0.411 126 M N -1.123 118.395 119.600 -0.137 0.000 2.637 126 M HA 0.239 4.718 4.480 -0.001 0.000 0.286 126 M C 1.166 177.304 176.300 -0.270 0.000 1.246 126 M CA 0.164 55.360 55.300 -0.173 0.000 0.978 126 M CB 0.366 32.862 32.600 -0.174 0.000 1.417 126 M HN 0.093 nan 8.290 nan 0.000 0.487 127 S N -1.860 113.696 115.700 -0.240 0.000 2.456 127 S HA 0.188 4.658 4.470 -0.001 0.000 0.282 127 S C 1.519 176.077 174.600 -0.070 0.000 1.057 127 S CA 0.355 58.419 58.200 -0.225 0.000 1.321 127 S CB -0.033 62.905 63.200 -0.436 0.000 1.117 127 S HN 0.429 nan 8.310 nan 0.000 0.584 128 G N 1.043 109.816 108.800 -0.045 0.000 3.262 128 G HA2 0.422 4.381 3.960 -0.001 0.000 0.228 128 G HA3 0.422 4.381 3.960 -0.001 0.000 0.228 128 G C 0.115 175.005 174.900 -0.015 0.000 1.197 128 G CA 0.359 45.458 45.100 -0.002 0.000 0.819 128 G HN 0.431 nan 8.290 nan 0.000 0.531 129 Q N 0.000 119.779 119.800 -0.035 0.000 2.315 129 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 129 Q CA 0.000 55.785 55.803 -0.031 0.000 1.022 129 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 129 Q HN 0.000 nan 8.270 nan 0.000 0.481