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 3a0h_1_l DATA FIRST_RESID 5001 DATA SEQUENCE MEPNPNRQPV ELNRTSLYLG LLLILVLALL FSSYFFN 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 5001 M HA 0.000 nan 4.480 nan 0.000 0.227 5001 M C 0.000 176.299 176.300 -0.002 0.000 1.140 5001 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 5001 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 5002 E N 1.869 122.068 120.200 -0.002 0.000 2.174 5002 E HA 0.552 4.903 4.350 0.001 0.000 0.282 5002 E C -2.056 174.543 176.600 -0.002 0.000 0.992 5002 E CA -1.429 54.970 56.400 -0.002 0.000 0.803 5002 E CB 1.198 30.898 29.700 -0.002 0.000 1.090 5002 E HN 0.129 nan 8.360 nan 0.000 0.396 5003 P HA -0.025 nan 4.420 nan 0.000 0.262 5003 P C -0.229 177.069 177.300 -0.002 0.000 1.182 5003 P CA 0.111 63.210 63.100 -0.002 0.000 0.761 5003 P CB 0.348 32.047 31.700 -0.002 0.000 0.795 5004 N N 4.073 122.772 118.700 -0.002 0.000 2.530 5004 N HA 0.098 4.839 4.740 0.001 0.000 0.273 5004 N C -1.035 174.474 175.510 -0.002 0.000 1.173 5004 N CA -1.561 51.488 53.050 -0.002 0.000 0.967 5004 N CB 0.485 38.971 38.487 -0.003 0.000 1.109 5004 N HN 0.204 nan 8.380 nan 0.000 0.453 5005 P HA -0.112 nan 4.420 nan 0.000 0.214 5005 P C -0.603 176.696 177.300 -0.002 0.000 1.162 5005 P CA 0.966 64.065 63.100 -0.002 0.000 0.874 5005 P CB -0.094 31.605 31.700 -0.002 0.000 0.784 5006 N N 1.937 120.635 118.700 -0.002 0.000 2.718 5006 N HA -0.075 4.666 4.740 0.001 0.000 0.315 5006 N C 0.612 176.121 175.510 -0.003 0.000 1.191 5006 N CA 0.477 53.526 53.050 -0.002 0.000 1.172 5006 N CB -0.335 38.151 38.487 -0.003 0.000 1.441 5006 N HN 0.286 nan 8.380 nan 0.000 0.519 5007 R N 0.819 121.317 120.500 -0.003 0.000 2.613 5007 R HA 0.089 4.430 4.340 0.001 0.000 0.361 5007 R C -0.085 176.213 176.300 -0.003 0.000 1.072 5007 R CA -0.444 55.654 56.100 -0.003 0.000 1.089 5007 R CB 0.397 30.695 30.300 -0.003 0.000 1.343 5007 R HN 0.375 nan 8.270 nan 0.000 0.571 5008 Q N 1.531 121.329 119.800 -0.003 0.000 2.348 5008 Q HA -0.039 4.302 4.340 0.001 0.000 0.331 5008 Q C -1.949 174.048 176.000 -0.004 0.000 1.099 5008 Q CA 0.192 55.993 55.803 -0.003 0.000 1.021 5008 Q CB -0.197 28.539 28.738 -0.003 0.000 1.166 5008 Q HN 0.061 nan 8.270 nan 0.000 0.393 5009 P HA 0.157 nan 4.420 nan 0.000 0.282 5009 P C -1.064 176.232 177.300 -0.005 0.000 1.286 5009 P CA -0.473 62.624 63.100 -0.005 0.000 0.777 5009 P CB 0.620 32.318 31.700 -0.004 0.000 1.184 5010 V N -0.959 118.951 119.914 -0.007 0.000 2.864 5010 V HA 0.482 4.602 4.120 0.001 0.000 0.314 5010 V C -0.224 175.865 176.094 -0.008 0.000 1.073 5010 V CA -0.572 61.724 62.300 -0.008 0.000 0.956 5010 V CB 1.878 33.695 31.823 -0.009 0.000 1.023 5010 V HN 0.461 nan 8.190 nan 0.000 0.435 5011 E N 2.632 122.827 120.200 -0.008 0.000 2.246 5011 E HA 0.634 4.985 4.350 0.001 0.000 0.266 5011 E C -1.941 174.653 176.600 -0.010 0.000 0.880 5011 E CA -0.584 55.812 56.400 -0.008 0.000 0.762 5011 E CB 2.431 32.129 29.700 -0.004 0.000 1.180 5011 E HN 0.671 nan 8.360 nan 0.000 0.416 5012 L N 5.733 126.948 121.223 -0.013 0.000 2.680 5012 L HA 0.246 4.587 4.340 0.001 0.000 0.260 5012 L C -0.880 175.977 176.870 -0.023 0.000 0.975 5012 L CA -0.683 54.146 54.840 -0.018 0.000 0.920 5012 L CB 0.958 43.002 42.059 -0.026 0.000 1.234 5012 L HN 0.526 nan 8.230 nan 0.000 0.429 5013 N N 3.494 122.187 118.700 -0.012 0.000 2.445 5013 N HA 0.115 4.855 4.740 0.001 0.000 0.264 5013 N C 0.785 176.286 175.510 -0.015 0.000 1.227 5013 N CA -0.566 52.480 53.050 -0.007 0.000 0.963 5013 N CB 0.987 39.481 38.487 0.011 0.000 1.188 5013 N HN 0.675 nan 8.380 nan 0.000 0.491 5014 R N -0.119 120.377 120.500 -0.006 0.000 2.228 5014 R HA -0.207 4.134 4.340 0.001 0.000 0.259 5014 R C 0.728 177.066 176.300 0.062 0.000 1.183 5014 R CA 2.216 58.312 56.100 -0.006 0.000 1.002 5014 R CB -0.152 30.192 30.300 0.073 0.000 0.879 5014 R HN 0.734 nan 8.270 nan 0.000 0.467 5015 T N -1.391 113.241 114.554 0.129 0.000 2.980 5015 T HA -0.039 4.312 4.350 0.001 0.000 0.239 5015 T C 1.558 176.345 174.700 0.146 0.000 1.011 5015 T CA 0.861 63.113 62.100 0.253 0.000 1.171 5015 T CB -0.089 68.879 68.868 0.166 0.000 0.873 5015 T HN 0.334 nan 8.240 nan 0.000 0.431 5016 S N 1.623 117.363 115.700 0.066 0.000 2.421 5016 S HA -0.198 4.272 4.470 0.001 0.000 0.239 5016 S C 2.082 176.690 174.600 0.012 0.000 1.054 5016 S CA 1.686 59.908 58.200 0.037 0.000 1.035 5016 S CB -0.554 62.654 63.200 0.014 0.000 0.840 5016 S HN 0.381 nan 8.310 nan 0.000 0.475 5017 L N 0.083 121.278 121.223 -0.046 0.000 2.093 5017 L HA 0.078 4.418 4.340 0.001 0.000 0.208 5017 L C 1.942 178.744 176.870 -0.114 0.000 1.085 5017 L CA 1.827 56.595 54.840 -0.120 0.000 0.755 5017 L CB -1.041 40.881 42.059 -0.228 0.000 0.904 5017 L HN 0.322 nan 8.230 nan 0.000 0.435 5018 Y N -0.133 120.170 120.300 0.005 0.000 2.224 5018 Y HA -0.159 4.392 4.550 0.003 0.000 0.289 5018 Y C 2.317 178.223 175.900 0.008 0.000 1.146 5018 Y CA 1.703 59.807 58.100 0.007 0.000 1.182 5018 Y CB -0.448 38.016 38.460 0.007 0.000 0.983 5018 Y HN 0.170 nan 8.280 nan 0.000 0.524 5019 L N -1.704 119.613 121.223 0.157 0.000 2.023 5019 L HA -0.067 4.274 4.340 0.001 0.000 0.205 5019 L C 2.725 179.631 176.870 0.059 0.000 1.073 5019 L CA 1.224 56.120 54.840 0.094 0.000 0.745 5019 L CB -1.473 40.628 42.059 0.070 0.000 0.900 5019 L HN 0.262 nan 8.230 nan 0.000 0.435 5020 G N 0.887 109.708 108.800 0.035 0.000 2.547 5020 G HA2 -0.274 3.686 3.960 0.001 0.000 0.221 5020 G HA3 -0.274 3.686 3.960 0.001 0.000 0.221 5020 G C 1.650 176.561 174.900 0.018 0.000 1.140 5020 G CA 0.997 46.106 45.100 0.014 0.000 0.760 5020 G HN 0.230 nan 8.290 nan 0.000 0.583 5021 L N -0.487 120.751 121.223 0.024 0.000 2.072 5021 L HA 0.045 4.385 4.340 0.001 0.000 0.205 5021 L C 2.670 179.571 176.870 0.053 0.000 1.079 5021 L CA 0.513 55.371 54.840 0.031 0.000 0.752 5021 L CB -0.437 41.640 42.059 0.031 0.000 0.906 5021 L HN 0.260 nan 8.230 nan 0.000 0.436 5022 L N 0.006 121.272 121.223 0.072 0.000 2.201 5022 L HA -0.172 4.168 4.340 0.001 0.000 0.212 5022 L C 2.210 179.112 176.870 0.054 0.000 1.105 5022 L CA 1.431 56.312 54.840 0.068 0.000 0.775 5022 L CB -0.421 41.681 42.059 0.073 0.000 0.913 5022 L HN 0.145 nan 8.230 nan 0.000 0.440 5023 L N -0.625 120.625 121.223 0.045 0.000 2.027 5023 L HA -0.121 4.220 4.340 0.001 0.000 0.206 5023 L C 2.263 179.153 176.870 0.033 0.000 1.074 5023 L CA 1.886 56.747 54.840 0.035 0.000 0.745 5023 L CB -0.442 41.632 42.059 0.024 0.000 0.898 5023 L HN 0.275 nan 8.230 nan 0.000 0.433 5024 I N -0.988 119.599 120.570 0.027 0.000 2.162 5024 I HA -0.273 3.898 4.170 0.001 0.000 0.238 5024 I C 2.436 178.580 176.117 0.045 0.000 1.076 5024 I CA 1.172 62.486 61.300 0.024 0.000 1.353 5024 I CB -0.482 37.527 38.000 0.014 0.000 1.063 5024 I HN 0.201 nan 8.210 nan 0.000 0.408 5025 L N 0.398 121.651 121.223 0.049 0.000 2.211 5025 L HA -0.272 4.068 4.340 0.001 0.000 0.216 5025 L C 2.486 179.402 176.870 0.076 0.000 1.092 5025 L CA 1.124 56.001 54.840 0.061 0.000 0.767 5025 L CB -0.547 41.547 42.059 0.058 0.000 0.894 5025 L HN 0.182 nan 8.230 nan 0.000 0.437 5026 V N -0.085 119.874 119.914 0.075 0.000 2.256 5026 V HA -0.223 3.897 4.120 0.001 0.000 0.240 5026 V C 2.279 178.451 176.094 0.128 0.000 1.036 5026 V CA 1.421 63.775 62.300 0.091 0.000 1.008 5026 V CB -0.127 31.742 31.823 0.078 0.000 0.648 5026 V HN 0.293 nan 8.190 nan 0.000 0.453 5027 L N 0.521 121.818 121.223 0.123 0.000 2.021 5027 L HA -0.246 4.095 4.340 0.001 0.000 0.215 5027 L C 2.733 179.745 176.870 0.236 0.000 1.074 5027 L CA 1.946 56.894 54.840 0.180 0.000 0.760 5027 L CB -1.285 40.781 42.059 0.011 0.000 0.889 5027 L HN 0.392 nan 8.230 nan 0.000 0.433 5028 A N 0.421 123.334 122.820 0.155 0.000 1.903 5028 A HA -0.241 4.080 4.320 0.001 0.000 0.219 5028 A C 2.344 180.059 177.584 0.219 0.000 1.191 5028 A CA 2.076 54.224 52.037 0.186 0.000 0.638 5028 A CB -0.860 18.212 19.000 0.120 0.000 0.823 5028 A HN 0.419 nan 8.150 nan 0.000 0.451 5029 L N -0.508 120.818 121.223 0.172 0.000 2.131 5029 L HA -0.090 4.250 4.340 0.001 0.000 0.210 5029 L C 2.222 179.195 176.870 0.171 0.000 1.092 5029 L CA 2.125 57.057 54.840 0.153 0.000 0.759 5029 L CB -0.797 41.328 42.059 0.111 0.000 0.903 5029 L HN 0.577 nan 8.230 nan 0.000 0.435 5030 L N -1.220 120.137 121.223 0.222 0.000 1.993 5030 L HA -0.190 4.150 4.340 0.001 0.000 0.206 5030 L C 2.505 179.525 176.870 0.249 0.000 1.074 5030 L CA 1.341 56.315 54.840 0.224 0.000 0.746 5030 L CB -0.437 41.786 42.059 0.272 0.000 0.896 5030 L HN 0.064 nan 8.230 nan 0.000 0.435 5031 F N 0.807 120.823 119.950 0.111 0.000 2.293 5031 F HA -0.180 4.347 4.527 0.000 0.000 0.300 5031 F C 2.916 178.756 175.800 0.067 0.000 1.086 5031 F CA 1.056 59.074 58.000 0.030 0.000 1.375 5031 F CB -1.045 37.773 39.000 -0.303 0.000 1.045 5031 F HN 0.328 nan 8.300 nan 0.000 0.516 5032 S N -0.184 115.740 115.700 0.373 0.000 2.401 5032 S HA -0.355 4.116 4.470 0.001 0.000 0.236 5032 S C 2.270 177.053 174.600 0.306 0.000 1.058 5032 S CA 2.070 60.482 58.200 0.353 0.000 1.151 5032 S CB -1.302 62.093 63.200 0.324 0.000 1.049 5032 S HN 0.339 nan 8.310 nan 0.000 0.432 5033 S N 1.579 117.384 115.700 0.175 0.000 2.378 5033 S HA -0.166 4.304 4.470 0.001 0.000 0.229 5033 S C 1.689 176.248 174.600 -0.067 0.000 1.052 5033 S CA 2.002 60.209 58.200 0.012 0.000 1.084 5033 S CB -0.858 62.147 63.200 -0.325 0.000 0.950 5033 S HN 0.737 nan 8.310 nan 0.000 0.440 5034 Y N -0.402 119.893 120.300 -0.008 0.000 2.509 5034 Y HA 0.182 4.732 4.550 -0.000 0.000 0.293 5034 Y C 1.648 177.540 175.900 -0.013 0.000 1.133 5034 Y CA 0.051 58.098 58.100 -0.088 0.000 1.283 5034 Y CB -0.516 37.761 38.460 -0.304 0.000 1.001 5034 Y HN 0.266 nan 8.280 nan 0.000 0.555 5035 F N -2.409 117.605 119.950 0.105 0.000 2.797 5035 F HA -0.014 4.514 4.527 0.001 0.000 0.302 5035 F C 0.997 176.657 175.800 -0.234 0.000 1.130 5035 F CA 0.096 58.056 58.000 -0.067 0.000 1.387 5035 F CB 0.066 38.969 39.000 -0.161 0.000 1.107 5035 F HN 0.033 nan 8.300 nan 0.000 0.577 5036 F N -0.661 119.418 119.950 0.215 0.000 2.717 5036 F HA 0.159 4.686 4.527 -0.000 0.000 0.297 5036 F C 1.095 176.941 175.800 0.078 0.000 1.113 5036 F CA -0.051 58.017 58.000 0.114 0.000 1.319 5036 F CB -0.278 38.759 39.000 0.062 0.000 1.097 5036 F HN -0.158 nan 8.300 nan 0.000 0.595 5037 N N 0.000 118.837 118.700 0.229 0.000 1.763 5037 N HA 0.000 4.741 4.740 0.001 0.000 0.220 5037 N CA 0.000 53.141 53.050 0.151 0.000 0.885 5037 N CB 0.000 38.568 38.487 0.135 0.000 1.341 5037 N HN 0.000 nan 8.380 nan 0.000 0.667