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 1g1p_13_A DATA FIRST_RESID 1 DATA SEQUENCE DDcIKXYGFc SLPILKNGLc cSGAcVGVcA DL 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 4.638 4.640 -0.003 0.000 0.175 1 D C 0.000 176.297 176.300 -0.004 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 2 D N -0.431 119.966 120.400 -0.005 0.000 2.602 2 D HA 0.209 4.846 4.640 -0.005 0.000 0.236 2 D C -1.742 174.554 176.300 -0.007 0.000 1.209 2 D CA 0.057 54.054 54.000 -0.005 0.000 0.831 2 D CB 2.398 43.197 40.800 -0.002 0.000 1.478 2 D HN 0.200 8.566 8.370 -0.005 0.000 0.438 3 c N -3.903 114.691 118.600 -0.010 0.000 3.275 3 c HA 0.348 4.975 4.570 -0.012 -0.064 0.340 3 c C -2.149 171.930 174.090 -0.017 0.000 1.366 3 c CA -1.438 54.883 56.329 -0.015 0.000 1.227 3 c CB 2.985 45.483 42.510 -0.020 0.000 1.512 3 c HN 0.385 8.609 8.230 -0.009 0.000 0.461 4 I N 1.557 122.113 120.570 -0.024 0.000 2.440 4 I HA 0.281 4.440 4.170 -0.019 0.000 0.294 4 I C -0.223 175.863 176.117 -0.052 0.000 0.995 4 I CA -1.640 59.642 61.300 -0.029 0.000 1.306 4 I CB 0.965 38.950 38.000 -0.023 0.000 1.407 4 I HN 0.663 8.742 8.210 -0.027 0.116 0.501 8 G N -0.647 108.016 108.800 -0.227 0.000 2.509 8 G HA2 0.345 3.970 3.960 -0.558 0.000 0.328 8 G HA3 0.345 4.177 3.960 -0.213 0.000 0.328 8 G C -2.262 172.437 174.900 -0.336 0.000 1.194 8 G CA -0.995 43.896 45.100 -0.348 0.000 0.967 8 G HN -0.326 7.835 8.290 -0.215 0.000 0.488 9 F N -1.270 118.684 119.950 0.007 0.000 2.427 9 F HA 0.268 4.920 4.527 0.003 -0.123 0.352 9 F C 0.904 176.698 175.800 -0.010 0.000 1.100 9 F CA -0.795 57.207 58.000 0.002 0.000 1.191 9 F CB 0.646 39.651 39.000 0.008 0.000 1.128 9 F HN 0.042 8.080 8.300 -0.437 0.000 0.533 10 c N 5.055 123.749 118.600 0.157 0.000 2.250 10 c HA 0.327 4.936 4.570 0.066 0.000 0.380 10 c C -1.003 173.133 174.090 0.076 0.000 1.075 10 c CA -2.293 54.082 56.329 0.077 0.000 1.577 10 c CB -2.101 40.423 42.510 0.024 0.000 1.608 10 c HN 0.615 8.832 8.230 0.169 0.114 0.477 11 S N 2.965 118.714 115.700 0.082 0.000 2.638 11 S HA 0.259 4.825 4.470 0.033 -0.075 0.274 11 S C -1.719 172.907 174.600 0.043 0.000 1.157 11 S CA -1.063 57.165 58.200 0.047 0.000 0.826 11 S CB 2.415 65.632 63.200 0.029 0.000 1.139 11 S HN -0.434 7.936 8.310 0.099 0.000 0.474 12 L N -1.565 119.672 121.223 0.023 0.000 2.669 12 L HA 0.363 4.716 4.340 0.023 0.000 0.255 12 L C -2.604 174.271 176.870 0.008 0.000 1.123 12 L CA -2.145 52.706 54.840 0.019 0.000 0.941 12 L CB 2.394 44.463 42.059 0.016 0.000 1.552 12 L HN 0.175 8.414 8.230 0.015 0.000 0.394 13 P HA -0.032 4.386 4.420 -0.003 0.000 0.260 13 P C -1.470 175.831 177.300 0.001 0.000 1.207 13 P CA 0.169 63.269 63.100 0.000 0.000 0.780 13 P CB 0.034 31.735 31.700 0.000 0.000 0.789 14 I N 5.665 126.234 120.570 -0.001 0.000 2.311 14 I HA 0.057 4.425 4.170 0.003 -0.196 0.297 14 I C -1.442 174.675 176.117 0.000 0.000 1.131 14 I CA -0.565 60.735 61.300 0.001 0.000 1.289 14 I CB -0.481 37.519 38.000 -0.000 0.000 1.446 14 I HN 0.211 8.419 8.210 -0.003 0.000 0.524 15 L N 5.584 126.808 121.223 0.001 0.000 1.768 15 L HA 0.074 4.415 4.340 0.001 0.000 0.178 15 L C -0.072 176.799 176.870 0.002 0.000 1.256 15 L CA 0.297 55.138 54.840 0.001 0.000 1.175 15 L CB 1.641 43.700 42.059 0.000 0.000 2.460 15 L HN 0.013 8.245 8.230 0.003 0.000 0.499 16 K N -0.060 120.342 120.400 0.002 0.000 2.098 16 K HA 0.248 4.570 4.320 0.002 0.000 0.257 16 K C -1.907 174.696 176.600 0.005 0.000 0.999 16 K CA -0.187 56.102 56.287 0.003 0.000 0.924 16 K CB 1.343 33.846 32.500 0.004 0.000 1.028 16 K HN -0.386 7.865 8.250 0.003 0.000 0.466 17 N N -1.290 117.413 118.700 0.005 0.000 2.853 17 N HA 0.086 4.833 4.740 0.011 0.000 0.258 17 N C -1.654 173.860 175.510 0.006 0.000 1.444 17 N CA -0.926 52.129 53.050 0.008 0.000 0.837 17 N CB 1.834 40.326 38.487 0.008 0.000 1.489 17 N HN -0.220 8.162 8.380 0.004 0.000 0.529 18 G N -0.564 108.240 108.800 0.007 0.000 2.702 18 G HA2 0.141 4.102 3.960 0.001 0.000 0.254 18 G HA3 0.141 4.103 3.960 0.003 0.000 0.254 18 G C -2.050 172.848 174.900 -0.003 0.000 1.380 18 G CA -0.986 44.115 45.100 0.002 0.000 1.042 18 G HN 0.158 8.454 8.290 0.011 0.000 0.557 19 L N -1.958 119.260 121.223 -0.009 0.000 2.333 19 L HA 0.362 4.693 4.340 -0.015 0.000 0.263 19 L C -0.801 176.054 176.870 -0.024 0.000 1.014 19 L CA -2.105 52.725 54.840 -0.015 0.000 0.820 19 L CB 3.190 45.240 42.059 -0.015 0.000 1.352 19 L HN -0.142 8.082 8.230 -0.010 0.000 0.421 20 c N 0.265 118.843 118.600 -0.037 0.000 2.401 20 c HA 0.200 4.884 4.570 -0.056 -0.147 0.365 20 c C 2.293 176.351 174.090 -0.053 0.000 1.250 20 c CA 0.831 57.126 56.329 -0.057 0.000 2.131 20 c CB -0.064 42.396 42.510 -0.084 0.000 2.445 20 c HN 0.600 8.809 8.230 -0.035 0.000 0.550 21 c N 4.841 123.407 118.600 -0.057 0.000 2.440 21 c HA -0.128 4.422 4.570 -0.034 0.000 0.278 21 c C 1.498 175.560 174.090 -0.047 0.000 1.295 21 c CA 2.351 58.654 56.329 -0.044 0.000 1.738 21 c CB -0.677 41.810 42.510 -0.039 0.000 1.987 21 c HN 0.827 9.020 8.230 -0.063 0.000 0.492 22 S N -2.603 113.055 115.700 -0.069 0.000 2.634 22 S HA 0.016 4.459 4.470 -0.045 0.000 0.221 22 S C 0.333 174.895 174.600 -0.063 0.000 0.952 22 S CA -0.060 58.101 58.200 -0.066 0.000 0.930 22 S CB -0.009 63.136 63.200 -0.092 0.000 0.780 22 S HN -0.135 8.119 8.310 -0.093 0.000 0.498 23 G N 1.235 110.000 108.800 -0.058 0.000 2.490 23 G HA2 -0.365 3.574 3.960 -0.036 0.000 0.214 23 G HA3 -0.365 3.573 3.960 -0.037 0.000 0.214 23 G C -1.094 173.777 174.900 -0.048 0.000 1.151 23 G CA -0.061 45.013 45.100 -0.044 0.000 0.684 23 G HN -0.265 7.787 8.290 -0.058 0.204 0.518 24 A N 0.854 123.634 122.820 -0.066 0.000 2.312 24 A HA 0.436 4.732 4.320 -0.040 0.000 0.326 24 A C -1.992 175.546 177.584 -0.076 0.000 1.172 24 A CA -1.353 50.649 52.037 -0.058 0.000 0.821 24 A CB 2.261 21.230 19.000 -0.051 0.000 1.166 24 A HN -0.614 7.424 8.150 -0.086 0.061 0.493 25 c N 2.861 121.432 118.600 -0.049 0.000 2.455 25 c HA 0.465 5.114 4.570 -0.063 -0.117 0.320 25 c C -0.760 173.317 174.090 -0.021 0.000 1.226 25 c CA -1.607 54.698 56.329 -0.041 0.000 1.569 25 c CB 1.113 43.611 42.510 -0.020 0.000 2.200 25 c HN 0.404 8.615 8.230 -0.033 0.000 0.491 26 V N 8.648 128.557 119.914 -0.009 0.000 3.028 26 V HA 0.285 4.413 4.120 0.013 0.000 0.418 26 V C -0.631 175.486 176.094 0.038 0.000 1.433 26 V CA -1.478 60.830 62.300 0.014 0.000 1.543 26 V CB 0.747 32.578 31.823 0.015 0.000 1.329 26 V HN 1.145 9.205 8.190 -0.016 0.120 0.646 27 G N 2.239 111.067 108.800 0.046 0.000 3.079 27 G HA2 -0.316 3.689 3.960 0.076 0.000 0.214 27 G HA3 -0.316 3.699 3.960 0.092 0.000 0.214 27 G C -1.733 173.248 174.900 0.134 0.000 1.335 27 G CA 1.008 46.160 45.100 0.086 0.000 0.822 27 G HN -0.232 8.077 8.290 0.032 0.000 0.545 28 V N -1.410 118.566 119.914 0.104 0.000 2.973 28 V HA 0.643 4.927 4.120 0.054 -0.132 0.314 28 V C -0.368 175.685 176.094 -0.069 0.000 1.066 28 V CA -3.639 58.684 62.300 0.039 0.000 1.021 28 V CB 1.280 33.132 31.823 0.047 0.000 1.076 28 V HN -0.679 7.482 8.190 0.081 0.077 0.462 29 c N 1.028 119.521 118.600 -0.177 0.000 2.539 29 c HA 0.475 5.080 4.570 -0.173 -0.139 0.392 29 c C 0.305 174.078 174.090 -0.529 0.000 1.269 29 c CA 0.483 56.655 56.329 -0.261 0.000 2.250 29 c CB -1.477 40.886 42.510 -0.245 0.000 2.584 29 c HN 0.495 8.617 8.230 -0.180 0.000 0.589 30 A N 3.821 126.381 122.820 -0.433 0.000 4.208 30 A HA 0.323 3.970 4.320 -1.121 0.000 0.243 30 A C -2.807 174.621 177.584 -0.261 0.000 0.946 30 A CA -0.024 51.697 52.037 -0.526 0.000 0.652 30 A CB 2.274 21.156 19.000 -0.197 0.000 1.617 30 A HN 1.119 8.998 8.150 -0.264 0.112 0.824 31 D N -4.051 116.282 120.400 -0.110 0.000 2.752 31 D HA 0.397 5.117 4.640 -0.063 -0.118 0.313 31 D C -1.569 174.722 176.300 -0.015 0.000 1.225 31 D CA -0.881 53.088 54.000 -0.052 0.000 0.976 31 D CB 3.074 43.861 40.800 -0.020 0.000 1.443 31 D HN -0.051 8.288 8.370 -0.052 0.000 0.515 32 L N 0.000 121.220 121.223 -0.004 0.000 0.000 32 L HA 0.000 4.350 4.340 0.017 0.000 0.000 32 L CA 0.000 54.844 54.840 0.007 0.000 0.000 32 L CB 0.000 42.060 42.059 0.002 0.000 0.000 32 L HN 0.000 8.226 8.230 -0.006 0.000 0.000