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 3cpw_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.064 176.117 -0.088 0.000 1.063 12 I CA 0.000 61.259 61.300 -0.069 0.000 1.566 12 I CB 0.000 37.976 38.000 -0.039 0.000 1.214 13 P HA 0.048 nan 4.420 nan 0.000 0.261 13 P C 0.826 177.986 177.300 -0.234 0.000 1.183 13 P CA 0.584 63.589 63.100 -0.159 0.000 0.761 13 P CB 0.652 32.182 31.700 -0.284 0.000 0.785 14 E N 2.702 122.859 120.200 -0.071 0.000 2.077 14 E HA -0.168 4.182 4.350 0.000 0.000 0.193 14 E C 1.659 178.235 176.600 -0.039 0.000 0.989 14 E CA 1.049 57.427 56.400 -0.038 0.000 0.800 14 E CB -0.260 29.465 29.700 0.042 0.000 0.746 14 E HN 0.720 nan 8.360 nan 0.000 0.452 15 W N 1.765 123.065 121.300 -0.000 0.000 2.392 15 W HA -0.100 4.560 4.660 -0.000 0.000 0.279 15 W C 1.184 177.703 176.519 -0.000 0.000 1.225 15 W CA 0.585 57.930 57.345 -0.000 0.000 1.233 15 W CB -0.434 29.026 29.460 -0.000 0.000 1.122 15 W HN -0.076 nan 8.180 nan 0.000 0.561 16 K N 0.747 120.508 120.400 -1.066 0.000 2.103 16 K HA -0.110 4.210 4.320 0.000 0.000 0.204 16 K C 2.362 178.724 176.600 -0.398 0.000 1.052 16 K CA 1.503 57.195 56.287 -0.992 0.000 0.945 16 K CB -0.253 31.600 32.500 -1.079 0.000 0.722 16 K HN 0.210 nan 8.250 nan 0.000 0.443 17 Q N 0.800 120.427 119.800 -0.287 0.000 2.046 17 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 17 Q C 1.805 177.756 176.000 -0.081 0.000 0.975 17 Q CA 1.341 57.054 55.803 -0.149 0.000 0.836 17 Q CB 0.055 28.726 28.738 -0.110 0.000 0.896 17 Q HN 0.349 nan 8.270 nan 0.000 0.428 18 E N 0.414 120.587 120.200 -0.044 0.000 2.153 18 E HA -0.220 4.130 4.350 0.000 0.000 0.194 18 E C 1.804 178.416 176.600 0.020 0.000 0.988 18 E CA 0.956 57.362 56.400 0.009 0.000 0.811 18 E CB 0.092 29.825 29.700 0.056 0.000 0.746 18 E HN 0.227 nan 8.360 nan 0.000 0.466 19 E N 0.686 120.896 120.200 0.017 0.000 2.046 19 E HA -0.124 4.226 4.350 0.000 0.000 0.190 19 E C 1.978 178.579 176.600 0.001 0.000 0.982 19 E CA 0.851 57.275 56.400 0.040 0.000 0.800 19 E CB -0.076 29.668 29.700 0.074 0.000 0.756 19 E HN 0.005 nan 8.360 nan 0.000 0.449 20 V N 1.838 121.729 119.914 -0.040 0.000 2.568 20 V HA -0.252 3.868 4.120 0.000 0.000 0.253 20 V C 1.624 177.706 176.094 -0.020 0.000 1.072 20 V CA 2.070 64.348 62.300 -0.037 0.000 1.084 20 V CB -0.578 31.208 31.823 -0.061 0.000 0.676 20 V HN 0.308 nan 8.190 nan 0.000 0.469 21 D N 0.540 120.931 120.400 -0.015 0.000 2.107 21 D HA -0.032 4.608 4.640 0.000 0.000 0.204 21 D C 2.333 178.635 176.300 0.003 0.000 0.978 21 D CA 1.539 55.535 54.000 -0.006 0.000 0.852 21 D CB -0.384 40.413 40.800 -0.004 0.000 1.008 21 D HN 0.393 nan 8.370 nan 0.000 0.458 22 A N 1.320 124.147 122.820 0.012 0.000 1.958 22 A HA -0.213 4.107 4.320 0.000 0.000 0.221 22 A C 2.380 179.973 177.584 0.016 0.000 1.178 22 A CA 1.303 53.352 52.037 0.019 0.000 0.642 22 A CB -0.929 18.090 19.000 0.031 0.000 0.816 22 A HN 0.236 nan 8.150 nan 0.000 0.453 23 I N -0.791 119.788 120.570 0.014 0.000 2.202 23 I HA -0.184 3.986 4.170 0.000 0.000 0.242 23 I C 2.253 178.374 176.117 0.006 0.000 1.091 23 I CA 1.082 62.389 61.300 0.012 0.000 1.368 23 I CB -0.349 37.657 38.000 0.010 0.000 1.058 23 I HN 0.151 nan 8.210 nan 0.000 0.410 24 V N 0.597 120.512 119.914 0.001 0.000 2.626 24 V HA -0.244 3.876 4.120 0.000 0.000 0.252 24 V C 2.366 178.460 176.094 0.002 0.000 1.067 24 V CA 1.633 63.932 62.300 -0.001 0.000 1.081 24 V CB -0.585 31.235 31.823 -0.005 0.000 0.686 24 V HN 0.421 nan 8.190 nan 0.000 0.468 25 E N -0.279 119.923 120.200 0.004 0.000 2.047 25 E HA -0.189 4.161 4.350 0.000 0.000 0.191 25 E C 2.261 178.865 176.600 0.005 0.000 0.987 25 E CA 1.383 57.786 56.400 0.005 0.000 0.799 25 E CB -0.119 29.585 29.700 0.007 0.000 0.752 25 E HN 0.520 nan 8.360 nan 0.000 0.449 26 M N 0.123 119.727 119.600 0.007 0.000 2.394 26 M HA -0.076 4.404 4.480 0.000 0.000 0.264 26 M C 2.048 178.352 176.300 0.006 0.000 1.073 26 M CA 0.891 56.196 55.300 0.007 0.000 1.111 26 M CB 0.023 32.629 32.600 0.010 0.000 1.401 26 M HN 0.148 nan 8.290 nan 0.000 0.448 27 I N -0.366 120.207 120.570 0.005 0.000 2.617 27 I HA -0.196 3.974 4.170 0.000 0.000 0.256 27 I C 2.205 178.323 176.117 0.002 0.000 1.167 27 I CA 1.053 62.355 61.300 0.003 0.000 1.469 27 I CB -0.232 37.770 38.000 0.002 0.000 1.098 27 I HN 0.341 nan 8.210 nan 0.000 0.436 28 E N 0.598 120.800 120.200 0.002 0.000 2.076 28 E HA -0.090 4.260 4.350 0.000 0.000 0.190 28 E C 1.279 177.880 176.600 0.002 0.000 0.979 28 E CA 0.850 57.251 56.400 0.002 0.000 0.807 28 E CB 0.235 29.936 29.700 0.001 0.000 0.761 28 E HN 0.464 nan 8.360 nan 0.000 0.454 64 N N -0.070 118.647 118.700 0.029 0.000 2.171 64 N HA -0.144 4.596 4.740 0.000 0.000 0.184 64 N C 1.329 176.845 175.510 0.010 0.000 1.021 64 N CA 1.784 54.844 53.050 0.018 0.000 0.854 64 N CB 0.070 38.566 38.487 0.015 0.000 0.994 64 N HN 0.630 nan 8.380 nan 0.000 0.426 65 T N 0.516 115.075 114.554 0.009 0.000 2.759 65 T HA -0.097 4.253 4.350 0.000 0.000 0.269 65 T C 1.966 176.658 174.700 -0.014 0.000 1.042 65 T CA 0.827 62.925 62.100 -0.004 0.000 1.140 65 T CB -0.589 68.275 68.868 -0.007 0.000 0.864 65 T HN 0.128 nan 8.240 nan 0.000 0.455 66 L N 0.145 121.362 121.223 -0.011 0.000 2.141 66 L HA 0.093 4.433 4.340 0.000 0.000 0.209 66 L C 2.741 179.605 176.870 -0.010 0.000 1.094 66 L CA 0.910 55.736 54.840 -0.022 0.000 0.763 66 L CB -0.589 41.462 42.059 -0.013 0.000 0.908 66 L HN 0.281 nan 8.230 nan 0.000 0.437 67 L N -0.502 120.721 121.223 0.002 0.000 2.072 67 L HA -0.142 4.198 4.340 0.000 0.000 0.205 67 L C 2.374 179.242 176.870 -0.002 0.000 1.079 67 L CA 1.161 56.003 54.840 0.003 0.000 0.752 67 L CB -0.471 41.594 42.059 0.009 0.000 0.906 67 L HN 0.275 nan 8.230 nan 0.000 0.436 68 E N -0.149 120.049 120.200 -0.004 0.000 2.204 68 E HA -0.217 4.133 4.350 0.000 0.000 0.194 68 E C 2.114 178.707 176.600 -0.011 0.000 0.989 68 E CA 0.501 56.898 56.400 -0.006 0.000 0.824 68 E CB 0.010 29.706 29.700 -0.005 0.000 0.756 68 E HN 0.211 nan 8.360 nan 0.000 0.477 69 R N 1.423 121.913 120.500 -0.017 0.000 2.062 69 R HA -0.052 4.288 4.340 0.000 0.000 0.231 69 R C 2.114 178.402 176.300 -0.020 0.000 1.136 69 R CA 1.729 57.814 56.100 -0.024 0.000 0.948 69 R CB -0.753 29.525 30.300 -0.037 0.000 0.845 69 R HN 0.145 nan 8.270 nan 0.000 0.430 70 A N 0.426 123.236 122.820 -0.017 0.000 1.933 70 A HA -0.087 4.233 4.320 0.000 0.000 0.218 70 A C 2.247 179.825 177.584 -0.009 0.000 1.175 70 A CA 1.458 53.488 52.037 -0.013 0.000 0.628 70 A CB -0.637 18.358 19.000 -0.008 0.000 0.814 70 A HN 0.358 nan 8.150 nan 0.000 0.444 71 L N -0.618 120.601 121.223 -0.007 0.000 2.141 71 L HA -0.143 4.197 4.340 0.000 0.000 0.209 71 L C 1.547 178.413 176.870 -0.007 0.000 1.094 71 L CA 1.139 55.976 54.840 -0.005 0.000 0.763 71 L CB -0.558 41.498 42.059 -0.004 0.000 0.908 71 L HN 0.315 nan 8.230 nan 0.000 0.437 72 D N -0.041 120.353 120.400 -0.009 0.000 2.392 72 D HA -0.046 4.594 4.640 0.000 0.000 0.228 72 D C 0.315 176.609 176.300 -0.011 0.000 1.003 72 D CA 0.739 54.733 54.000 -0.010 0.000 0.917 72 D CB 0.137 40.930 40.800 -0.013 0.000 0.890 72 D HN 0.387 nan 8.370 nan 0.000 0.532 73 D N 0.000 120.394 120.400 -0.010 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.994 54.000 -0.010 0.000 0.000 73 D CB 0.000 40.793 40.800 -0.012 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000