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_D DATA FIRST_RESID 105 DATA SEQUENCE DGGTMENLSR RLKVTGDLFD IMSG 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 105 D HA 0.000 nan 4.640 nan 0.000 0.175 105 D C 0.000 176.299 176.300 -0.001 0.000 2.045 105 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 105 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 106 G N -0.496 108.303 108.800 -0.001 0.000 2.193 106 G HA2 0.466 4.425 3.960 -0.001 0.000 0.305 106 G HA3 0.466 4.425 3.960 -0.001 0.000 0.305 106 G C 0.320 175.219 174.900 -0.001 0.000 1.427 106 G CA -0.126 44.973 45.100 -0.001 0.000 1.137 106 G HN 0.294 nan 8.290 nan 0.000 0.576 107 G N 0.756 109.555 108.800 -0.001 0.000 3.379 107 G HA2 0.275 4.234 3.960 -0.001 0.000 0.253 107 G HA3 0.275 4.234 3.960 -0.001 0.000 0.253 107 G C 1.313 176.212 174.900 -0.001 0.000 1.262 107 G CA 1.083 46.182 45.100 -0.001 0.000 0.959 107 G HN 0.972 nan 8.290 nan 0.000 0.524 108 T N -0.380 114.173 114.554 -0.001 0.000 3.025 108 T HA -0.124 4.226 4.350 -0.001 0.000 0.270 108 T C 2.200 176.899 174.700 -0.002 0.000 1.126 108 T CA 1.302 63.401 62.100 -0.001 0.000 1.105 108 T CB -0.179 68.689 68.868 -0.001 0.000 0.884 108 T HN 0.239 nan 8.240 nan 0.000 0.522 109 M N 0.342 119.940 119.600 -0.002 0.000 2.287 109 M HA 0.216 4.696 4.480 -0.001 0.000 0.266 109 M C 2.035 178.333 176.300 -0.003 0.000 1.079 109 M CA 1.291 56.589 55.300 -0.003 0.000 1.146 109 M CB -0.109 32.488 32.600 -0.004 0.000 1.374 109 M HN 0.128 nan 8.290 nan 0.000 0.435 110 E N 0.109 120.308 120.200 -0.002 0.000 2.153 110 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 110 E C 1.619 178.218 176.600 -0.001 0.000 0.988 110 E CA 1.163 57.562 56.400 -0.002 0.000 0.811 110 E CB -0.133 29.566 29.700 -0.001 0.000 0.746 110 E HN 0.470 nan 8.360 nan 0.000 0.466 111 N N -0.028 118.672 118.700 -0.001 0.000 2.166 111 N HA -0.154 4.585 4.740 -0.001 0.000 0.186 111 N C 1.733 177.243 175.510 -0.001 0.000 1.019 111 N CA 0.770 53.819 53.050 -0.000 0.000 0.856 111 N CB -0.256 38.231 38.487 0.000 0.000 0.993 111 N HN 0.181 nan 8.380 nan 0.000 0.426 112 L N 1.566 122.787 121.223 -0.002 0.000 2.017 112 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 112 L C 2.458 179.325 176.870 -0.005 0.000 1.073 112 L CA 1.661 56.499 54.840 -0.004 0.000 0.745 112 L CB -0.998 41.058 42.059 -0.005 0.000 0.894 112 L HN 0.203 nan 8.230 nan 0.000 0.432 113 S N -0.910 114.787 115.700 -0.005 0.000 2.383 113 S HA -0.246 4.224 4.470 -0.001 0.000 0.229 113 S C 2.256 176.854 174.600 -0.004 0.000 1.030 113 S CA 0.983 59.180 58.200 -0.006 0.000 1.002 113 S CB -0.709 62.488 63.200 -0.006 0.000 0.829 113 S HN 0.491 nan 8.310 nan 0.000 0.467 114 R N 1.792 122.291 120.500 -0.001 0.000 2.066 114 R HA 0.040 4.380 4.340 -0.001 0.000 0.232 114 R C 2.483 178.785 176.300 0.003 0.000 1.131 114 R CA 1.353 57.454 56.100 0.001 0.000 0.955 114 R CB -0.393 29.908 30.300 0.002 0.000 0.851 114 R HN 0.507 nan 8.270 nan 0.000 0.432 115 R N 0.160 120.661 120.500 0.003 0.000 2.120 115 R HA -0.060 4.280 4.340 -0.001 0.000 0.234 115 R C 2.420 178.723 176.300 0.005 0.000 1.123 115 R CA 1.056 57.159 56.100 0.005 0.000 0.975 115 R CB -0.251 30.052 30.300 0.004 0.000 0.866 115 R HN 0.256 nan 8.270 nan 0.000 0.446 116 L N 0.587 121.809 121.223 -0.002 0.000 2.131 116 L HA -0.096 4.243 4.340 -0.001 0.000 0.206 116 L C 2.341 179.207 176.870 -0.006 0.000 1.087 116 L CA 1.180 56.014 54.840 -0.010 0.000 0.767 116 L CB -0.224 41.824 42.059 -0.019 0.000 0.917 116 L HN 0.113 nan 8.230 nan 0.000 0.441 117 K N -0.268 120.131 120.400 -0.001 0.000 2.025 117 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 117 K C 2.061 178.670 176.600 0.016 0.000 1.049 117 K CA 1.213 57.502 56.287 0.004 0.000 0.933 117 K CB -0.232 32.270 32.500 0.004 0.000 0.714 117 K HN 0.067 nan 8.250 nan 0.000 0.438 118 V N 1.400 121.325 119.914 0.017 0.000 2.255 118 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 118 V C 2.208 178.327 176.094 0.041 0.000 1.051 118 V CA 2.257 64.572 62.300 0.025 0.000 1.018 118 V CB -0.731 31.104 31.823 0.020 0.000 0.641 118 V HN 0.425 nan 8.190 nan 0.000 0.445 119 T N 0.113 114.690 114.554 0.039 0.000 2.788 119 T HA -0.115 4.234 4.350 -0.001 0.000 0.268 119 T C 1.854 176.611 174.700 0.095 0.000 1.044 119 T CA 1.467 63.606 62.100 0.065 0.000 1.139 119 T CB -0.622 68.272 68.868 0.043 0.000 0.867 119 T HN 0.641 nan 8.240 nan 0.000 0.454 120 G N 1.658 110.486 108.800 0.046 0.000 2.404 120 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.215 120 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.215 120 G C 1.283 176.249 174.900 0.109 0.000 1.174 120 G CA 0.821 45.946 45.100 0.042 0.000 0.780 120 G HN 0.379 nan 8.290 nan 0.000 0.537 121 D N 0.549 120.995 120.400 0.076 0.000 2.144 121 D HA -0.051 4.589 4.640 -0.001 0.000 0.199 121 D C 2.565 178.915 176.300 0.083 0.000 0.984 121 D CA 0.524 54.567 54.000 0.070 0.000 0.834 121 D CB -0.202 40.623 40.800 0.043 0.000 0.955 121 D HN 0.315 nan 8.370 nan 0.000 0.465 122 L N -0.546 120.731 121.223 0.090 0.000 2.240 122 L HA -0.005 4.334 4.340 -0.001 0.000 0.211 122 L C 2.195 179.117 176.870 0.086 0.000 1.106 122 L CA 0.088 54.970 54.840 0.070 0.000 0.793 122 L CB -0.263 41.830 42.059 0.056 0.000 0.927 122 L HN -0.073 nan 8.230 nan 0.000 0.446 123 F N 1.637 121.587 119.950 -0.000 0.000 2.069 123 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 123 F C 2.292 178.092 175.800 -0.000 0.000 1.113 123 F CA 1.856 59.856 58.000 -0.000 0.000 1.214 123 F CB -0.198 38.802 39.000 -0.000 0.000 0.978 123 F HN 0.127 nan 8.300 nan 0.000 0.474 124 D N 0.668 121.194 120.400 0.210 0.000 2.157 124 D HA -0.239 4.400 4.640 -0.001 0.000 0.191 124 D C 2.080 178.361 176.300 -0.031 0.000 1.004 124 D CA 1.960 56.018 54.000 0.098 0.000 0.854 124 D CB -0.279 40.581 40.800 0.100 0.000 0.936 124 D HN 0.191 nan 8.370 nan 0.000 0.446 125 I N 0.929 121.482 120.570 -0.028 0.000 3.527 125 I HA -0.070 4.099 4.170 -0.001 0.000 0.210 125 I C 1.472 177.530 176.117 -0.100 0.000 1.029 125 I CA 0.102 61.373 61.300 -0.048 0.000 1.433 125 I CB -1.556 36.432 38.000 -0.021 0.000 1.300 125 I HN 0.094 nan 8.210 nan 0.000 0.418 126 M N 1.863 121.412 119.600 -0.084 0.000 2.338 126 M HA 0.045 4.524 4.480 -0.001 0.000 0.360 126 M C 0.560 176.748 176.300 -0.188 0.000 1.547 126 M CA 1.183 56.422 55.300 -0.101 0.000 1.001 126 M CB 0.553 33.119 32.600 -0.058 0.000 2.008 126 M HN 0.679 nan 8.290 nan 0.000 0.464 127 S N 3.229 118.816 115.700 -0.188 0.000 6.541 127 S HA 0.233 4.702 4.470 -0.001 0.000 0.087 127 S C 0.261 174.769 174.600 -0.155 0.000 1.262 127 S CA 0.306 58.356 58.200 -0.250 0.000 1.323 127 S CB -0.829 62.088 63.200 -0.471 0.000 1.739 127 S HN 0.957 nan 8.310 nan 0.000 0.531 128 G N 0.000 108.717 108.800 -0.138 0.000 5.446 128 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 128 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 128 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925