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 3g6e_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 0.000 176.070 176.117 -0.078 0.000 1.063 12 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 12 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 13 P HA 0.238 nan 4.420 nan 0.000 0.271 13 P C 0.544 177.761 177.300 -0.139 0.000 1.216 13 P CA -0.278 62.760 63.100 -0.103 0.000 0.776 13 P CB 0.900 32.488 31.700 -0.186 0.000 0.881 14 E N 1.252 121.452 120.200 -0.000 0.000 2.204 14 E HA -0.127 4.223 4.350 0.000 0.000 0.194 14 E C 1.458 178.090 176.600 0.054 0.000 0.989 14 E CA 0.834 57.249 56.400 0.024 0.000 0.824 14 E CB -0.144 29.598 29.700 0.069 0.000 0.756 14 E HN 0.709 nan 8.360 nan 0.000 0.477 15 W N 1.421 122.721 121.300 -0.000 0.000 2.518 15 W HA 0.034 4.694 4.660 -0.000 0.000 0.273 15 W C 1.158 177.677 176.519 -0.000 0.000 1.247 15 W CA 0.308 57.653 57.345 -0.000 0.000 1.288 15 W CB -0.376 29.084 29.460 -0.000 0.000 1.107 15 W HN -0.128 nan 8.180 nan 0.000 0.586 16 K N 0.834 120.791 120.400 -0.740 0.000 2.217 16 K HA -0.088 4.232 4.320 0.000 0.000 0.202 16 K C 2.249 178.671 176.600 -0.296 0.000 1.051 16 K CA 1.324 57.184 56.287 -0.712 0.000 0.952 16 K CB -0.097 31.897 32.500 -0.844 0.000 0.736 16 K HN 0.246 nan 8.250 nan 0.000 0.453 17 Q N 0.396 120.079 119.800 -0.195 0.000 2.163 17 Q HA -0.080 4.260 4.340 0.000 0.000 0.198 17 Q C 1.502 177.474 176.000 -0.046 0.000 0.954 17 Q CA 0.919 56.662 55.803 -0.101 0.000 0.851 17 Q CB 0.257 28.951 28.738 -0.074 0.000 0.928 17 Q HN 0.323 nan 8.270 nan 0.000 0.459 18 E N 0.402 120.596 120.200 -0.010 0.000 2.274 18 E HA -0.172 4.178 4.350 0.000 0.000 0.194 18 E C 1.562 178.186 176.600 0.041 0.000 0.996 18 E CA 0.621 57.040 56.400 0.031 0.000 0.840 18 E CB 0.238 29.982 29.700 0.072 0.000 0.772 18 E HN 0.173 nan 8.360 nan 0.000 0.491 19 E N 0.353 120.576 120.200 0.038 0.000 2.170 19 E HA -0.076 4.274 4.350 0.000 0.000 0.191 19 E C 1.847 178.454 176.600 0.011 0.000 0.981 19 E CA 0.468 56.899 56.400 0.052 0.000 0.830 19 E CB 0.149 29.903 29.700 0.091 0.000 0.775 19 E HN -0.019 nan 8.360 nan 0.000 0.470 20 V N 1.465 121.366 119.914 -0.023 0.000 2.427 20 V HA -0.189 3.931 4.120 0.000 0.000 0.248 20 V C 1.344 177.431 176.094 -0.011 0.000 1.051 20 V CA 2.020 64.304 62.300 -0.026 0.000 1.048 20 V CB -0.441 31.353 31.823 -0.048 0.000 0.666 20 V HN 0.272 nan 8.190 nan 0.000 0.456 21 D N 0.190 120.586 120.400 -0.006 0.000 2.348 21 D HA -0.002 4.638 4.640 0.000 0.000 0.216 21 D C 1.946 178.250 176.300 0.008 0.000 0.970 21 D CA 1.260 55.260 54.000 0.000 0.000 0.889 21 D CB 0.170 40.971 40.800 0.002 0.000 0.912 21 D HN 0.491 nan 8.370 nan 0.000 0.524 22 A N -0.043 122.786 122.820 0.014 0.000 2.044 22 A HA 0.115 4.435 4.320 0.000 0.000 0.213 22 A C 2.134 179.728 177.584 0.016 0.000 1.169 22 A CA 0.053 52.102 52.037 0.019 0.000 0.724 22 A CB -0.035 18.984 19.000 0.031 0.000 0.840 22 A HN 0.109 nan 8.150 nan 0.000 0.463 23 I N -0.550 120.028 120.570 0.013 0.000 2.584 23 I HA -0.088 4.082 4.170 0.000 0.000 0.255 23 I C 1.998 178.117 176.117 0.005 0.000 1.145 23 I CA 0.545 61.851 61.300 0.010 0.000 1.462 23 I CB 0.015 38.020 38.000 0.008 0.000 1.102 23 I HN 0.078 nan 8.210 nan 0.000 0.433 24 V N 0.742 120.657 119.914 0.002 0.000 2.626 24 V HA -0.231 3.889 4.120 0.000 0.000 0.252 24 V C 2.389 178.484 176.094 0.002 0.000 1.067 24 V CA 1.669 63.968 62.300 -0.001 0.000 1.081 24 V CB -0.541 31.279 31.823 -0.004 0.000 0.686 24 V HN 0.440 nan 8.190 nan 0.000 0.468 25 E N -0.277 119.926 120.200 0.004 0.000 2.107 25 E HA -0.137 4.213 4.350 0.000 0.000 0.191 25 E C 2.170 178.773 176.600 0.005 0.000 0.982 25 E CA 1.030 57.433 56.400 0.005 0.000 0.809 25 E CB -0.024 29.681 29.700 0.007 0.000 0.756 25 E HN 0.511 nan 8.360 nan 0.000 0.459 26 M N -0.070 119.534 119.600 0.007 0.000 2.541 26 M HA 0.063 4.543 4.480 0.000 0.000 0.252 26 M C 1.697 178.000 176.300 0.005 0.000 1.125 26 M CA 0.388 55.692 55.300 0.007 0.000 1.091 26 M CB 0.363 32.968 32.600 0.009 0.000 1.420 26 M HN 0.156 nan 8.290 nan 0.000 0.486 27 I N -0.185 120.387 120.570 0.004 0.000 2.584 27 I HA -0.171 3.999 4.170 0.000 0.000 0.255 27 I C 1.921 178.039 176.117 0.002 0.000 1.145 27 I CA 1.011 62.312 61.300 0.003 0.000 1.462 27 I CB -0.065 37.936 38.000 0.001 0.000 1.102 27 I HN 0.280 nan 8.210 nan 0.000 0.433 28 E N 0.548 120.749 120.200 0.002 0.000 2.076 28 E HA -0.075 4.275 4.350 0.000 0.000 0.190 28 E C 1.185 177.786 176.600 0.002 0.000 0.979 28 E CA 0.969 57.370 56.400 0.001 0.000 0.807 28 E CB 0.088 29.789 29.700 0.001 0.000 0.761 28 E HN 0.461 nan 8.360 nan 0.000 0.454 64 N N -0.132 118.580 118.700 0.019 0.000 2.453 64 N HA -0.141 4.599 4.740 0.000 0.000 0.183 64 N C 1.023 176.534 175.510 0.002 0.000 1.041 64 N CA 1.640 54.696 53.050 0.010 0.000 0.900 64 N CB 0.169 38.661 38.487 0.010 0.000 0.961 64 N HN 0.579 nan 8.380 nan 0.000 0.443 65 T N -0.907 113.646 114.554 -0.001 0.000 3.009 65 T HA 0.092 4.442 4.350 0.000 0.000 0.258 65 T C 1.872 176.557 174.700 -0.024 0.000 1.063 65 T CA 0.274 62.366 62.100 -0.014 0.000 1.139 65 T CB -0.241 68.615 68.868 -0.019 0.000 0.890 65 T HN 0.089 nan 8.240 nan 0.000 0.471 66 L N 0.202 121.411 121.223 -0.023 0.000 2.395 66 L HA 0.243 4.583 4.340 0.000 0.000 0.218 66 L C 2.366 179.226 176.870 -0.016 0.000 1.130 66 L CA 0.488 55.309 54.840 -0.032 0.000 0.826 66 L CB -0.431 41.610 42.059 -0.030 0.000 0.941 66 L HN 0.243 nan 8.230 nan 0.000 0.451 67 L N -0.932 120.288 121.223 -0.006 0.000 2.127 67 L HA -0.068 4.272 4.340 0.000 0.000 0.203 67 L C 2.320 179.186 176.870 -0.006 0.000 1.080 67 L CA 0.878 55.716 54.840 -0.002 0.000 0.768 67 L CB -0.317 41.744 42.059 0.004 0.000 0.924 67 L HN 0.210 nan 8.230 nan 0.000 0.444 68 E N 0.135 120.330 120.200 -0.009 0.000 2.150 68 E HA -0.236 4.114 4.350 0.000 0.000 0.193 68 E C 2.198 178.790 176.600 -0.014 0.000 0.985 68 E CA 0.795 57.189 56.400 -0.010 0.000 0.814 68 E CB 0.108 29.802 29.700 -0.010 0.000 0.752 68 E HN 0.175 nan 8.360 nan 0.000 0.466 69 R N 0.670 121.158 120.500 -0.020 0.000 2.090 69 R HA -0.029 4.311 4.340 0.000 0.000 0.228 69 R C 1.921 178.208 176.300 -0.022 0.000 1.110 69 R CA 1.363 57.447 56.100 -0.026 0.000 0.973 69 R CB -0.277 29.999 30.300 -0.039 0.000 0.869 69 R HN 0.112 nan 8.270 nan 0.000 0.440 70 A N -0.120 122.689 122.820 -0.018 0.000 2.016 70 A HA 0.018 4.338 4.320 0.000 0.000 0.217 70 A C 2.035 179.614 177.584 -0.010 0.000 1.162 70 A CA 0.831 52.860 52.037 -0.014 0.000 0.662 70 A CB -0.336 18.658 19.000 -0.010 0.000 0.812 70 A HN 0.323 nan 8.150 nan 0.000 0.450 71 L N -0.692 120.526 121.223 -0.009 0.000 2.179 71 L HA -0.094 4.246 4.340 0.000 0.000 0.208 71 L C 1.547 178.413 176.870 -0.008 0.000 1.096 71 L CA 0.935 55.771 54.840 -0.006 0.000 0.779 71 L CB -0.365 41.691 42.059 -0.005 0.000 0.922 71 L HN 0.269 nan 8.230 nan 0.000 0.443 72 D N -0.171 120.223 120.400 -0.010 0.000 2.348 72 D HA -0.054 4.586 4.640 0.000 0.000 0.216 72 D C 0.341 176.635 176.300 -0.010 0.000 0.970 72 D CA 0.764 54.758 54.000 -0.010 0.000 0.889 72 D CB 0.039 40.831 40.800 -0.013 0.000 0.912 72 D HN 0.335 nan 8.370 nan 0.000 0.524 73 D N 0.000 120.394 120.400 -0.011 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