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 3a0b_1_m DATA FIRST_RESID 5001 DATA SEQUENCE MEVNQLGFIA TALFVLVPSV FLIILYVQTE SQQKSS 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 0.000 176.308 176.300 0.014 0.000 1.140 5001 M CA 0.000 55.307 55.300 0.012 0.000 0.988 5001 M CB 0.000 32.606 32.600 0.011 0.000 1.302 5002 E N 1.070 121.278 120.200 0.013 0.000 3.312 5002 E HA 0.513 4.862 4.350 -0.000 0.000 0.215 5002 E C -1.381 175.227 176.600 0.014 0.000 1.160 5002 E CA -0.368 56.040 56.400 0.012 0.000 1.267 5002 E CB 0.981 30.686 29.700 0.008 0.000 1.361 5002 E HN 0.437 nan 8.360 nan 0.000 0.433 5003 V N 1.984 121.910 119.914 0.021 0.000 3.133 5003 V HA 0.197 4.317 4.120 -0.000 0.000 0.305 5003 V C 0.040 176.148 176.094 0.023 0.000 1.084 5003 V CA -0.567 61.748 62.300 0.026 0.000 1.089 5003 V CB 1.423 33.270 31.823 0.041 0.000 1.073 5003 V HN 0.551 nan 8.190 nan 0.000 0.477 5004 N N 3.015 121.728 118.700 0.023 0.000 2.415 5004 N HA 0.150 4.890 4.740 -0.000 0.000 0.250 5004 N C 0.873 176.391 175.510 0.013 0.000 1.127 5004 N CA 0.401 53.458 53.050 0.011 0.000 0.945 5004 N CB 0.799 39.290 38.487 0.006 0.000 1.196 5004 N HN 0.744 nan 8.380 nan 0.000 0.499 5005 Q N 1.532 121.334 119.800 0.004 0.000 2.340 5005 Q HA -0.216 4.124 4.340 -0.000 0.000 0.215 5005 Q C 1.092 177.057 176.000 -0.059 0.000 0.998 5005 Q CA 1.921 57.718 55.803 -0.010 0.000 0.921 5005 Q CB -0.198 28.526 28.738 -0.023 0.000 0.926 5005 Q HN 0.724 nan 8.270 nan 0.000 0.426 5006 L N -5.127 116.061 121.223 -0.059 0.000 2.693 5006 L HA 0.454 4.794 4.340 -0.000 0.000 0.235 5006 L C 1.635 178.480 176.870 -0.041 0.000 1.127 5006 L CA 0.819 55.596 54.840 -0.105 0.000 0.914 5006 L CB -0.386 41.620 42.059 -0.088 0.000 1.193 5006 L HN -0.064 nan 8.230 nan 0.000 0.502 5007 G N 0.562 109.376 108.800 0.023 0.000 2.418 5007 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 5007 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 5007 G C 1.395 176.384 174.900 0.148 0.000 1.158 5007 G CA 1.069 46.205 45.100 0.060 0.000 0.771 5007 G HN 0.471 nan 8.290 nan 0.000 0.545 5008 F N 1.791 121.750 119.950 0.014 0.000 2.134 5008 F HA 0.043 4.570 4.527 0.000 0.000 0.299 5008 F C 2.179 177.997 175.800 0.032 0.000 1.097 5008 F CA 0.675 58.689 58.000 0.023 0.000 1.264 5008 F CB -0.860 38.151 39.000 0.019 0.000 1.001 5008 F HN 0.143 nan 8.300 nan 0.000 0.479 5009 I N 1.178 121.615 120.570 -0.221 0.000 2.226 5009 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 5009 I C 2.805 178.955 176.117 0.055 0.000 1.100 5009 I CA 1.533 62.669 61.300 -0.273 0.000 1.374 5009 I CB -0.996 36.788 38.000 -0.360 0.000 1.057 5009 I HN 0.238 nan 8.210 nan 0.000 0.413 5010 A N -0.716 122.143 122.820 0.065 0.000 1.902 5010 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 5010 A C 2.448 180.147 177.584 0.191 0.000 1.181 5010 A CA 2.456 54.553 52.037 0.100 0.000 0.623 5010 A CB -1.112 17.914 19.000 0.044 0.000 0.818 5010 A HN 0.370 nan 8.150 nan 0.000 0.443 5011 T N -0.491 114.193 114.554 0.216 0.000 2.777 5011 T HA 0.025 4.375 4.350 -0.000 0.000 0.266 5011 T C 2.118 176.991 174.700 0.288 0.000 1.040 5011 T CA 1.707 63.963 62.100 0.260 0.000 1.141 5011 T CB -0.418 68.567 68.868 0.195 0.000 0.868 5011 T HN 0.562 nan 8.240 nan 0.000 0.444 5012 A N 0.990 123.984 122.820 0.291 0.000 1.865 5012 A HA -0.017 4.302 4.320 -0.000 0.000 0.217 5012 A C 2.315 180.007 177.584 0.180 0.000 1.191 5012 A CA 1.436 53.620 52.037 0.245 0.000 0.623 5012 A CB -0.924 18.336 19.000 0.432 0.000 0.826 5012 A HN 0.527 nan 8.150 nan 0.000 0.444 5013 L N -2.096 119.237 121.223 0.183 0.000 1.973 5013 L HA -0.133 4.206 4.340 -0.000 0.000 0.208 5013 L C 2.446 179.387 176.870 0.118 0.000 1.073 5013 L CA 1.770 56.687 54.840 0.128 0.000 0.746 5013 L CB -0.649 41.478 42.059 0.113 0.000 0.891 5013 L HN 0.541 nan 8.230 nan 0.000 0.433 5014 F N -0.015 119.964 119.950 0.050 0.000 2.440 5014 F HA -0.179 4.347 4.527 -0.002 0.000 0.297 5014 F C 1.455 177.281 175.800 0.044 0.000 1.077 5014 F CA 0.931 58.955 58.000 0.040 0.000 1.462 5014 F CB -0.054 38.967 39.000 0.036 0.000 1.101 5014 F HN -0.178 nan 8.300 nan 0.000 0.584 5015 V N 0.043 119.871 119.914 -0.143 0.000 3.528 5015 V HA 0.074 4.194 4.120 -0.000 0.000 0.294 5015 V C 1.388 177.412 176.094 -0.116 0.000 1.404 5015 V CA 0.374 62.551 62.300 -0.204 0.000 1.065 5015 V CB 0.414 32.228 31.823 -0.015 0.000 0.904 5015 V HN 0.368 nan 8.190 nan 0.000 0.435 5016 L N -1.871 119.312 121.223 -0.068 0.000 2.614 5016 L HA 0.160 4.500 4.340 -0.000 0.000 0.185 5016 L C 2.226 179.086 176.870 -0.017 0.000 1.098 5016 L CA 0.426 55.254 54.840 -0.022 0.000 0.852 5016 L CB -0.263 41.807 42.059 0.019 0.000 1.213 5016 L HN 0.050 nan 8.230 nan 0.000 0.491 5017 V N 1.853 121.759 119.914 -0.013 0.000 2.220 5017 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 5017 V C -0.229 175.869 176.094 0.006 0.000 1.056 5017 V CA 2.871 65.172 62.300 0.002 0.000 1.016 5017 V CB -1.576 30.247 31.823 0.000 0.000 0.639 5017 V HN 0.342 nan 8.190 nan 0.000 0.446 5018 P HA -0.147 nan 4.420 nan 0.000 0.216 5018 P C 2.013 179.352 177.300 0.066 0.000 1.153 5018 P CA 2.231 65.319 63.100 -0.022 0.000 0.848 5018 P CB -0.089 31.501 31.700 -0.183 0.000 0.787 5019 S N -0.453 115.226 115.700 -0.034 0.000 2.348 5019 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 5019 S C 2.076 176.692 174.600 0.026 0.000 1.033 5019 S CA 1.349 59.538 58.200 -0.019 0.000 1.010 5019 S CB -1.346 61.819 63.200 -0.059 0.000 0.891 5019 S HN -0.030 nan 8.310 nan 0.000 0.442 5020 V N 1.782 121.720 119.914 0.040 0.000 2.380 5020 V HA -0.162 3.957 4.120 -0.000 0.000 0.251 5020 V C 1.973 178.125 176.094 0.097 0.000 1.063 5020 V CA 2.550 64.883 62.300 0.055 0.000 1.055 5020 V CB -1.013 30.845 31.823 0.059 0.000 0.657 5020 V HN 0.693 nan 8.190 nan 0.000 0.455 5021 F N 0.843 120.783 119.950 -0.016 0.000 2.141 5021 F HA -0.253 4.274 4.527 -0.001 0.000 0.300 5021 F C 1.770 177.576 175.800 0.010 0.000 1.079 5021 F CA 2.472 60.469 58.000 -0.006 0.000 1.264 5021 F CB -0.515 38.476 39.000 -0.015 0.000 1.011 5021 F HN 0.256 nan 8.300 nan 0.000 0.487 5022 L N -0.288 120.783 121.223 -0.254 0.000 2.162 5022 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 5022 L C 2.169 178.970 176.870 -0.115 0.000 1.086 5022 L CA 0.712 55.353 54.840 -0.331 0.000 0.778 5022 L CB -0.639 41.291 42.059 -0.215 0.000 0.928 5022 L HN 0.041 nan 8.230 nan 0.000 0.446 5023 I N -0.027 120.521 120.570 -0.037 0.000 3.528 5023 I HA -0.125 4.045 4.170 -0.000 0.000 0.298 5023 I C 1.749 177.888 176.117 0.037 0.000 1.281 5023 I CA 0.800 62.122 61.300 0.036 0.000 1.269 5023 I CB -0.108 37.908 38.000 0.027 0.000 1.013 5023 I HN 0.287 nan 8.210 nan 0.000 0.512 5024 I N -0.449 120.114 120.570 -0.012 0.000 3.345 5024 I HA -0.054 4.116 4.170 -0.000 0.000 0.258 5024 I C 2.080 178.168 176.117 -0.047 0.000 1.134 5024 I CA 0.413 61.708 61.300 -0.009 0.000 1.457 5024 I CB 0.079 38.098 38.000 0.031 0.000 1.425 5024 I HN 0.061 nan 8.210 nan 0.000 0.461 5025 L N 0.259 121.410 121.223 -0.120 0.000 2.201 5025 L HA -0.228 4.111 4.340 -0.000 0.000 0.212 5025 L C 2.648 179.476 176.870 -0.070 0.000 1.105 5025 L CA 1.402 56.169 54.840 -0.123 0.000 0.775 5025 L CB -0.670 41.243 42.059 -0.242 0.000 0.913 5025 L HN 0.340 nan 8.230 nan 0.000 0.440 5026 Y N 0.906 121.118 120.300 -0.146 0.000 2.092 5026 Y HA -0.218 4.333 4.550 0.001 0.000 0.282 5026 Y C 2.449 178.308 175.900 -0.068 0.000 1.126 5026 Y CA 1.652 59.691 58.100 -0.103 0.000 1.111 5026 Y CB -0.736 37.666 38.460 -0.097 0.000 0.987 5026 Y HN -0.185 nan 8.280 nan 0.000 0.489 5027 V N 1.773 121.459 119.914 -0.379 0.000 2.277 5027 V HA -0.427 3.693 4.120 -0.000 0.000 0.253 5027 V C 2.440 178.330 176.094 -0.341 0.000 1.067 5027 V CA 2.664 64.699 62.300 -0.442 0.000 1.047 5027 V CB -1.392 30.351 31.823 -0.134 0.000 0.649 5027 V HN 0.695 nan 8.190 nan 0.000 0.447 5028 Q N -0.006 119.670 119.800 -0.207 0.000 2.291 5028 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 5028 Q C 1.752 177.651 176.000 -0.169 0.000 0.976 5028 Q CA 2.342 58.059 55.803 -0.145 0.000 0.875 5028 Q CB -1.180 27.507 28.738 -0.085 0.000 0.927 5028 Q HN 0.530 nan 8.270 nan 0.000 0.450 5029 T N 0.837 115.245 114.554 -0.244 0.000 2.732 5029 T HA -0.064 4.286 4.350 -0.000 0.000 0.261 5029 T C 1.310 175.878 174.700 -0.220 0.000 1.040 5029 T CA 1.229 63.206 62.100 -0.205 0.000 1.145 5029 T CB -0.162 68.602 68.868 -0.174 0.000 0.866 5029 T HN 0.309 nan 8.240 nan 0.000 0.427 5030 E N 1.500 121.482 120.200 -0.363 0.000 2.331 5030 E HA -0.006 4.344 4.350 -0.000 0.000 0.199 5030 E C 2.081 178.591 176.600 -0.151 0.000 1.008 5030 E CA 0.522 56.777 56.400 -0.242 0.000 0.843 5030 E CB -0.324 29.199 29.700 -0.295 0.000 0.761 5030 E HN 0.309 nan 8.360 nan 0.000 0.507 5031 S N 0.873 116.479 115.700 -0.155 0.000 2.593 5031 S HA -0.002 4.468 4.470 -0.000 0.000 0.217 5031 S C 1.466 176.022 174.600 -0.074 0.000 0.966 5031 S CA -0.043 58.097 58.200 -0.099 0.000 0.914 5031 S CB 0.163 63.307 63.200 -0.095 0.000 0.776 5031 S HN 0.174 nan 8.310 nan 0.000 0.523 5032 Q N 0.836 120.589 119.800 -0.078 0.000 2.364 5032 Q HA 0.028 4.367 4.340 -0.000 0.000 0.209 5032 Q C 0.088 176.063 176.000 -0.041 0.000 0.977 5032 Q CA 0.951 56.722 55.803 -0.054 0.000 0.885 5032 Q CB 0.010 28.718 28.738 -0.050 0.000 0.941 5032 Q HN 0.442 nan 8.270 nan 0.000 0.464 5033 Q N 0.252 120.026 119.800 -0.045 0.000 3.122 5033 Q HA 0.145 4.485 4.340 -0.000 0.000 0.282 5033 Q C -0.821 175.159 176.000 -0.033 0.000 0.947 5033 Q CA -0.543 55.241 55.803 -0.033 0.000 0.812 5033 Q CB 1.107 29.828 28.738 -0.027 0.000 1.333 5033 Q HN -0.053 nan 8.270 nan 0.000 0.430 5034 K N 0.795 121.175 120.400 -0.032 0.000 4.383 5034 K HA -0.172 4.148 4.320 -0.000 0.000 0.270 5034 K C -0.943 175.640 176.600 -0.029 0.000 0.733 5034 K CA 0.546 56.816 56.287 -0.029 0.000 0.636 5034 K CB -1.034 31.454 32.500 -0.021 0.000 1.999 5034 K HN 0.378 nan 8.250 nan 0.000 0.403 5035 S N -0.273 115.403 115.700 -0.039 0.000 2.661 5035 S HA 0.467 4.937 4.470 -0.000 0.000 0.285 5035 S C -0.495 174.077 174.600 -0.046 0.000 1.138 5035 S CA -0.446 57.732 58.200 -0.037 0.000 0.855 5035 S CB 1.643 64.821 63.200 -0.037 0.000 1.136 5035 S HN 0.441 nan 8.310 nan 0.000 0.484 5036 S N 0.000 115.679 115.700 -0.035 0.000 2.498 5036 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 5036 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 5036 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 5036 S HN 0.000 nan 8.310 nan 0.000 0.517