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 2axt_1_k DATA FIRST_RESID 5010 DATA SEQUENCE KLPEAYAIFD PLVDVLPVIP VLFLALAFVW QAAVGFR 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 5010 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 5010 K C 0.000 176.604 176.600 0.007 0.000 0.988 5010 K CA 0.000 56.293 56.287 0.010 0.000 0.838 5010 K CB 0.000 32.502 32.500 0.003 0.000 1.064 5011 L N 2.358 123.594 121.223 0.021 0.000 2.264 5011 L HA 0.395 4.735 4.340 0.001 0.000 0.287 5011 L C -2.208 174.705 176.870 0.071 0.000 1.039 5011 L CA -2.002 52.850 54.840 0.021 0.000 0.829 5011 L CB 1.716 43.797 42.059 0.036 0.000 1.211 5011 L HN 0.202 8.432 8.230 -0.000 0.000 0.427 5012 P HA -0.131 4.289 4.420 -0.000 0.000 0.255 5012 P C 0.648 178.055 177.300 0.179 0.000 1.141 5012 P CA 0.317 63.510 63.100 0.155 0.000 0.767 5012 P CB 0.326 32.161 31.700 0.226 0.000 0.726 5013 E N 3.200 123.454 120.200 0.090 0.000 2.330 5013 E HA -0.393 3.958 4.350 0.001 0.000 0.239 5013 E C 1.865 178.482 176.600 0.029 0.000 1.097 5013 E CA 2.555 58.988 56.400 0.054 0.000 1.031 5013 E CB -0.894 28.822 29.700 0.027 0.000 0.885 5013 E HN 0.605 8.965 8.360 -0.000 0.000 0.479 5014 A N 0.622 123.413 122.820 -0.048 0.000 1.859 5014 A HA -0.248 4.073 4.320 0.001 0.000 0.218 5014 A C 2.129 179.600 177.584 -0.189 0.000 1.209 5014 A CA 2.305 54.228 52.037 -0.190 0.000 0.639 5014 A CB -1.402 17.346 19.000 -0.420 0.000 0.835 5014 A HN 0.389 8.539 8.150 -0.000 0.000 0.450 5015 Y N -0.066 120.169 120.300 -0.109 0.000 2.384 5015 Y HA -0.023 4.528 4.550 0.001 0.000 0.289 5015 Y C 2.606 178.514 175.900 0.013 0.000 1.152 5015 Y CA 0.523 58.493 58.100 -0.217 0.000 1.258 5015 Y CB -0.672 37.645 38.460 -0.240 0.000 0.979 5015 Y HN 0.329 8.609 8.280 -0.000 0.000 0.549 5016 A N 0.216 123.151 122.820 0.192 0.000 2.309 5016 A HA -0.117 4.204 4.320 0.001 0.000 0.210 5016 A C 1.631 179.340 177.584 0.208 0.000 1.216 5016 A CA 1.163 53.303 52.037 0.173 0.000 0.731 5016 A CB -1.349 17.716 19.000 0.108 0.000 0.762 5016 A HN 0.620 8.770 8.150 -0.000 0.000 0.497 5017 I N -2.445 118.329 120.570 0.340 0.000 3.928 5017 I HA 0.126 4.296 4.170 0.001 0.000 0.335 5017 I C 0.539 176.860 176.117 0.339 0.000 1.325 5017 I CA 0.167 61.651 61.300 0.307 0.000 1.107 5017 I CB 0.177 38.361 38.000 0.307 0.000 1.014 5017 I HN 0.228 8.438 8.210 -0.000 0.000 0.400 5018 F N 0.026 120.013 119.950 0.061 0.000 2.706 5018 F HA 0.144 4.671 4.527 0.001 0.000 0.313 5018 F C 1.781 177.609 175.800 0.047 0.000 1.096 5018 F CA -0.712 57.324 58.000 0.060 0.000 1.219 5018 F CB -0.346 38.709 39.000 0.092 0.000 1.051 5018 F HN -0.003 8.297 8.300 -0.000 0.000 0.568 5019 D N 2.563 123.093 120.400 0.217 0.000 2.355 5019 D HA -0.241 4.400 4.640 0.001 0.000 0.192 5019 D C -0.513 175.841 176.300 0.090 0.000 1.014 5019 D CA 2.694 56.770 54.000 0.127 0.000 0.862 5019 D CB -1.135 39.719 40.800 0.089 0.000 0.986 5019 D HN 0.109 8.479 8.370 -0.000 0.000 0.456 5020 P HA -0.215 4.205 4.420 -0.000 0.000 0.217 5020 P C 2.030 179.347 177.300 0.029 0.000 1.158 5020 P CA 1.403 64.519 63.100 0.028 0.000 0.887 5020 P CB -0.193 31.508 31.700 0.001 0.000 0.792 5021 L N -0.136 121.109 121.223 0.037 0.000 1.988 5021 L HA -0.102 4.239 4.340 0.001 0.000 0.207 5021 L C 2.647 179.562 176.870 0.075 0.000 1.071 5021 L CA 1.559 56.425 54.840 0.044 0.000 0.744 5021 L CB -1.214 40.871 42.059 0.044 0.000 0.893 5021 L HN -0.253 7.977 8.230 -0.000 0.000 0.433 5022 V N 0.381 120.364 119.914 0.115 0.000 2.370 5022 V HA -0.368 3.753 4.120 0.001 0.000 0.252 5022 V C 2.158 178.287 176.094 0.058 0.000 1.068 5022 V CA 2.063 64.419 62.300 0.093 0.000 1.061 5022 V CB -0.996 30.886 31.823 0.099 0.000 0.656 5022 V HN 0.529 8.719 8.190 -0.000 0.000 0.455 5023 D N -0.224 120.207 120.400 0.052 0.000 2.219 5023 D HA -0.093 4.548 4.640 0.001 0.000 0.205 5023 D C 1.982 178.299 176.300 0.030 0.000 0.970 5023 D CA 1.200 55.221 54.000 0.035 0.000 0.851 5023 D CB 0.007 40.825 40.800 0.030 0.000 0.943 5023 D HN 0.435 8.805 8.370 -0.000 0.000 0.488 5024 V N 0.820 120.753 119.914 0.031 0.000 2.992 5024 V HA -0.026 4.094 4.120 0.001 0.000 0.250 5024 V C 2.552 178.665 176.094 0.031 0.000 1.090 5024 V CA 0.240 62.555 62.300 0.025 0.000 1.101 5024 V CB -0.110 31.724 31.823 0.018 0.000 0.743 5024 V HN 0.158 8.348 8.190 -0.000 0.000 0.468 5025 L N 0.436 121.683 121.223 0.039 0.000 2.064 5025 L HA -0.203 4.137 4.340 0.001 0.000 0.216 5025 L C 0.149 177.047 176.870 0.047 0.000 1.077 5025 L CA 2.054 56.921 54.840 0.046 0.000 0.766 5025 L CB -2.057 40.032 42.059 0.050 0.000 0.890 5025 L HN 0.385 8.615 8.230 -0.000 0.000 0.435 5026 P HA -0.139 4.281 4.420 -0.000 0.000 0.216 5026 P C 1.881 179.209 177.300 0.046 0.000 1.150 5026 P CA 1.084 64.207 63.100 0.038 0.000 0.837 5026 P CB 0.034 31.751 31.700 0.028 0.000 0.786 5027 V N -0.245 119.693 119.914 0.040 0.000 2.626 5027 V HA -0.214 3.907 4.120 0.001 0.000 0.252 5027 V C 2.339 178.468 176.094 0.057 0.000 1.067 5027 V CA 1.111 63.436 62.300 0.041 0.000 1.081 5027 V CB -1.116 30.722 31.823 0.026 0.000 0.686 5027 V HN 0.070 8.260 8.190 -0.000 0.000 0.468 5028 I N 0.306 120.915 120.570 0.064 0.000 2.103 5028 I HA -0.259 3.911 4.170 0.001 0.000 0.241 5028 I C 0.321 176.544 176.117 0.176 0.000 1.036 5028 I CA 2.473 63.822 61.300 0.082 0.000 1.300 5028 I CB -2.648 35.419 38.000 0.112 0.000 1.010 5028 I HN 0.343 8.553 8.210 -0.000 0.000 0.406 5029 P HA -0.150 4.270 4.420 -0.000 0.000 0.216 5029 P C 2.182 179.637 177.300 0.259 0.000 1.154 5029 P CA 1.420 64.705 63.100 0.308 0.000 0.865 5029 P CB -0.025 31.763 31.700 0.148 0.000 0.789 5030 V N -0.601 119.399 119.914 0.144 0.000 2.252 5030 V HA -0.288 3.833 4.120 0.001 0.000 0.249 5030 V C 2.459 178.618 176.094 0.109 0.000 1.056 5030 V CA 1.879 64.242 62.300 0.104 0.000 1.022 5030 V CB -1.409 30.448 31.823 0.057 0.000 0.641 5030 V HN 0.077 8.267 8.190 -0.000 0.000 0.445 5031 L N -1.381 119.881 121.223 0.064 0.000 2.034 5031 L HA -0.279 4.061 4.340 0.001 0.000 0.217 5031 L C 2.414 179.280 176.870 -0.007 0.000 1.077 5031 L CA 2.072 56.904 54.840 -0.013 0.000 0.769 5031 L CB -0.837 41.157 42.059 -0.109 0.000 0.890 5031 L HN 0.232 8.462 8.230 -0.000 0.000 0.435 5032 F N -0.310 119.671 119.950 0.053 0.000 2.063 5032 F HA -0.327 4.200 4.527 0.001 0.000 0.298 5032 F C 2.462 178.327 175.800 0.107 0.000 1.109 5032 F CA 1.997 60.035 58.000 0.064 0.000 1.212 5032 F CB -0.668 38.359 39.000 0.046 0.000 0.973 5032 F HN -0.018 8.282 8.300 -0.000 0.000 0.480 5033 L N -0.353 121.052 121.223 0.302 0.000 2.079 5033 L HA -0.240 4.101 4.340 0.001 0.000 0.210 5033 L C 2.395 179.449 176.870 0.307 0.000 1.081 5033 L CA 1.593 56.601 54.840 0.279 0.000 0.752 5033 L CB -0.493 41.690 42.059 0.207 0.000 0.896 5033 L HN 0.151 8.381 8.230 -0.000 0.000 0.433 5034 A N -0.514 122.418 122.820 0.188 0.000 1.968 5034 A HA -0.160 4.160 4.320 0.001 0.000 0.217 5034 A C 2.097 179.799 177.584 0.196 0.000 1.169 5034 A CA 1.465 53.591 52.037 0.149 0.000 0.638 5034 A CB -0.644 18.386 19.000 0.050 0.000 0.812 5034 A HN 0.500 8.650 8.150 -0.000 0.000 0.446 5035 L N -0.365 120.944 121.223 0.143 0.000 2.109 5035 L HA 0.106 4.446 4.340 0.001 0.000 0.207 5035 L C 2.411 179.418 176.870 0.228 0.000 1.086 5035 L CA 2.058 56.968 54.840 0.117 0.000 0.760 5035 L CB -0.649 41.406 42.059 -0.006 0.000 0.910 5035 L HN 0.258 8.488 8.230 -0.000 0.000 0.437 5036 A N -1.368 121.627 122.820 0.292 0.000 2.125 5036 A HA -0.142 4.178 4.320 0.001 0.000 0.219 5036 A C 1.986 179.740 177.584 0.282 0.000 1.156 5036 A CA 1.593 53.842 52.037 0.355 0.000 0.671 5036 A CB -0.966 18.234 19.000 0.333 0.000 0.794 5036 A HN 0.534 8.684 8.150 -0.000 0.000 0.459 5037 F N -1.393 118.662 119.950 0.174 0.000 2.530 5037 F HA 0.020 4.548 4.527 0.000 0.000 0.292 5037 F C 2.127 177.973 175.800 0.077 0.000 1.109 5037 F CA 0.769 58.852 58.000 0.138 0.000 1.450 5037 F CB 0.370 39.451 39.000 0.135 0.000 1.114 5037 F HN 0.029 8.329 8.300 -0.000 0.000 0.560 5038 V N -1.133 118.927 119.914 0.243 0.000 2.548 5038 V HA -0.255 3.865 4.120 0.001 0.000 0.249 5038 V C 1.960 178.113 176.094 0.100 0.000 1.055 5038 V CA 1.420 63.803 62.300 0.139 0.000 1.065 5038 V CB -0.729 31.167 31.823 0.122 0.000 0.681 5038 V HN 0.572 8.762 8.190 -0.000 0.000 0.462 5039 W N 1.264 122.528 121.300 -0.060 0.000 2.353 5039 W HA -0.157 4.503 4.660 0.000 0.000 0.319 5039 W C 2.381 178.773 176.519 -0.212 0.000 1.207 5039 W CA 1.582 58.865 57.345 -0.104 0.000 1.291 5039 W CB -0.574 28.845 29.460 -0.068 0.000 1.159 5039 W HN 0.136 8.316 8.180 -0.000 0.000 0.478 5040 Q N 0.371 119.805 119.800 -0.611 0.000 2.226 5040 Q HA -0.097 4.244 4.340 0.001 0.000 0.204 5040 Q C 2.281 177.503 176.000 -1.297 0.000 0.975 5040 Q CA 1.827 56.989 55.803 -1.067 0.000 0.866 5040 Q CB -1.097 27.113 28.738 -0.880 0.000 0.915 5040 Q HN 0.477 8.747 8.270 -0.000 0.000 0.440 5041 A N 0.645 122.943 122.820 -0.870 0.000 1.929 5041 A HA 0.041 4.361 4.320 0.001 0.000 0.216 5041 A C 2.258 179.597 177.584 -0.408 0.000 1.176 5041 A CA 1.449 53.062 52.037 -0.706 0.000 0.628 5041 A CB -0.381 18.519 19.000 -0.166 0.000 0.816 5041 A HN 0.333 8.483 8.150 -0.000 0.000 0.444 5042 A N -0.567 122.088 122.820 -0.275 0.000 1.968 5042 A HA 0.119 4.440 4.320 0.001 0.000 0.217 5042 A C 1.716 179.195 177.584 -0.176 0.000 1.169 5042 A CA 1.495 53.447 52.037 -0.142 0.000 0.638 5042 A CB -0.459 18.524 19.000 -0.029 0.000 0.812 5042 A HN 0.450 8.600 8.150 -0.000 0.000 0.446 5043 V N -0.339 119.387 119.914 -0.314 0.000 3.620 5043 V HA 0.273 4.393 4.120 0.001 0.000 0.286 5043 V C 1.641 177.553 176.094 -0.303 0.000 1.288 5043 V CA 0.509 62.633 62.300 -0.293 0.000 1.178 5043 V CB -1.241 30.320 31.823 -0.436 0.000 0.986 5043 V HN 0.911 9.101 8.190 -0.000 0.000 0.431 5044 G N 0.733 109.334 108.800 -0.331 0.000 2.258 5044 G HA2 -0.350 3.611 3.960 0.001 0.000 0.274 5044 G HA3 -0.350 3.611 3.960 0.001 0.000 0.274 5044 G C 0.259 175.097 174.900 -0.103 0.000 1.021 5044 G CA 0.227 45.212 45.100 -0.191 0.000 0.798 5044 G HN 0.596 8.886 8.290 -0.000 0.000 0.507 5045 F N -1.931 117.903 119.950 -0.194 0.000 3.067 5045 F HA -0.253 4.275 4.527 0.001 0.000 0.279 5045 F C 1.582 177.280 175.800 -0.171 0.000 0.945 5045 F CA 1.012 58.885 58.000 -0.211 0.000 0.948 5045 F CB -1.839 37.070 39.000 -0.152 0.000 0.898 5045 F HN 0.671 8.971 8.300 -0.000 0.000 0.746 5046 R N 0.000 120.444 120.500 -0.093 0.000 2.786 5046 R HA 0.000 4.341 4.340 0.001 0.000 0.208 5046 R CA 0.000 56.064 56.100 -0.059 0.000 0.921 5046 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 5046 R HN 0.000 8.270 8.270 -0.000 0.000 0.535