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_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 4.480 4.480 -0.000 0.000 0.227 5001 M C 0.000 176.307 176.300 0.011 0.000 1.140 5001 M CA 0.000 55.305 55.300 0.009 0.000 0.988 5001 M CB 0.000 32.605 32.600 0.009 0.000 1.302 5002 E N 3.088 123.293 120.200 0.008 0.000 1.996 5002 E HA 0.525 4.874 4.350 -0.002 0.000 0.280 5002 E C -0.435 176.169 176.600 0.007 0.000 1.092 5002 E CA -0.371 56.035 56.400 0.009 0.000 0.862 5002 E CB 0.868 30.572 29.700 0.006 0.000 1.066 5002 E HN 0.518 8.878 8.360 -0.000 0.000 0.396 5003 V N 1.948 121.869 119.914 0.012 0.000 3.181 5003 V HA 0.510 4.629 4.120 -0.002 0.000 0.314 5003 V C -0.014 176.088 176.094 0.013 0.000 1.173 5003 V CA -1.234 61.071 62.300 0.008 0.000 1.052 5003 V CB 1.789 33.617 31.823 0.008 0.000 1.123 5003 V HN 0.563 8.753 8.190 -0.000 0.000 0.454 5004 N N 0.560 119.265 118.700 0.008 0.000 2.416 5004 N HA 0.061 4.800 4.740 -0.002 0.000 0.246 5004 N C 0.534 176.061 175.510 0.029 0.000 1.260 5004 N CA 0.458 53.515 53.050 0.012 0.000 0.897 5004 N CB 1.588 40.076 38.487 0.002 0.000 1.110 5004 N HN 0.889 9.269 8.380 -0.000 0.000 0.439 5005 Q N 1.858 121.678 119.800 0.033 0.000 2.269 5005 Q HA 0.173 4.512 4.340 -0.002 0.000 0.201 5005 Q C 1.240 177.282 176.000 0.070 0.000 0.946 5005 Q CA 1.136 56.969 55.803 0.049 0.000 0.877 5005 Q CB 0.069 28.828 28.738 0.035 0.000 0.963 5005 Q HN 0.682 8.952 8.270 -0.000 0.000 0.472 5006 L N -1.180 120.077 121.223 0.057 0.000 2.591 5006 L HA 0.266 4.605 4.340 -0.002 0.000 0.228 5006 L C 1.897 178.813 176.870 0.077 0.000 1.133 5006 L CA 0.311 55.192 54.840 0.069 0.000 0.880 5006 L CB -0.559 41.528 42.059 0.045 0.000 1.033 5006 L HN 0.213 8.443 8.230 -0.000 0.000 0.450 5007 G N 1.115 109.951 108.800 0.061 0.000 2.624 5007 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.221 5007 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.221 5007 G C 1.337 176.239 174.900 0.003 0.000 1.169 5007 G CA 1.185 46.291 45.100 0.009 0.000 0.771 5007 G HN 0.230 8.520 8.290 -0.000 0.000 0.598 5008 F N 0.553 120.508 119.950 0.008 0.000 2.039 5008 F HA 0.039 4.566 4.527 -0.000 0.000 0.294 5008 F C 2.683 178.499 175.800 0.026 0.000 1.130 5008 F CA 1.229 59.238 58.000 0.016 0.000 1.189 5008 F CB -0.411 38.597 39.000 0.014 0.000 0.983 5008 F HN 0.023 8.323 8.300 -0.000 0.000 0.471 5009 I N 0.047 120.765 120.570 0.246 0.000 2.530 5009 I HA -0.260 3.909 4.170 -0.002 0.000 0.257 5009 I C 2.238 178.426 176.117 0.118 0.000 1.179 5009 I CA 1.218 62.610 61.300 0.153 0.000 1.440 5009 I CB -1.298 36.765 38.000 0.105 0.000 1.087 5009 I HN 0.143 8.353 8.210 -0.000 0.000 0.440 5010 A N -0.114 122.762 122.820 0.093 0.000 1.838 5010 A HA -0.125 4.194 4.320 -0.002 0.000 0.215 5010 A C 2.375 180.007 177.584 0.080 0.000 1.273 5010 A CA 1.979 54.057 52.037 0.069 0.000 0.602 5010 A CB -1.371 17.641 19.000 0.020 0.000 0.934 5010 A HN 0.285 8.435 8.150 -0.000 0.000 0.461 5011 T N 0.566 115.122 114.554 0.003 0.000 2.620 5011 T HA -0.205 4.144 4.350 -0.002 0.000 0.267 5011 T C 2.125 176.883 174.700 0.097 0.000 1.044 5011 T CA 2.425 64.517 62.100 -0.014 0.000 1.161 5011 T CB -0.732 68.070 68.868 -0.109 0.000 0.862 5011 T HN 0.652 8.892 8.240 -0.000 0.000 0.438 5012 A N 1.887 124.749 122.820 0.070 0.000 1.842 5012 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 5012 A C 2.238 179.904 177.584 0.137 0.000 1.206 5012 A CA 1.478 53.581 52.037 0.109 0.000 0.630 5012 A CB -1.088 18.011 19.000 0.165 0.000 0.839 5012 A HN 0.399 8.549 8.150 -0.000 0.000 0.447 5013 L N -1.581 119.724 121.223 0.137 0.000 2.137 5013 L HA -0.208 4.131 4.340 -0.002 0.000 0.213 5013 L C 2.390 179.332 176.870 0.121 0.000 1.085 5013 L CA 1.941 56.848 54.840 0.112 0.000 0.760 5013 L CB -1.628 40.492 42.059 0.101 0.000 0.893 5013 L HN 0.567 8.797 8.230 -0.000 0.000 0.434 5014 F N -0.073 119.890 119.950 0.022 0.000 2.216 5014 F HA -0.197 4.328 4.527 -0.003 0.000 0.300 5014 F C 2.161 177.972 175.800 0.020 0.000 1.085 5014 F CA 1.196 59.206 58.000 0.017 0.000 1.326 5014 F CB 0.044 39.048 39.000 0.006 0.000 1.027 5014 F HN -0.141 8.159 8.300 -0.000 0.000 0.497 5015 V N 0.367 120.367 119.914 0.143 0.000 2.283 5015 V HA -0.241 3.878 4.120 -0.002 0.000 0.239 5015 V C 2.324 178.416 176.094 -0.002 0.000 1.035 5015 V CA 1.749 64.084 62.300 0.059 0.000 1.018 5015 V CB -0.891 30.988 31.823 0.093 0.000 0.658 5015 V HN 0.269 8.459 8.190 -0.000 0.000 0.459 5016 L N -0.151 121.089 121.223 0.028 0.000 2.191 5016 L HA -0.103 4.236 4.340 -0.002 0.000 0.212 5016 L C 2.407 179.284 176.870 0.012 0.000 1.103 5016 L CA 0.716 55.570 54.840 0.023 0.000 0.769 5016 L CB -0.682 41.401 42.059 0.041 0.000 0.908 5016 L HN 0.184 8.414 8.230 -0.000 0.000 0.438 5017 V N 0.478 120.388 119.914 -0.007 0.000 2.346 5017 V HA -0.079 4.040 4.120 -0.002 0.000 0.244 5017 V C 0.058 176.152 176.094 0.000 0.000 1.037 5017 V CA 1.808 64.103 62.300 -0.009 0.000 1.029 5017 V CB -1.114 30.694 31.823 -0.025 0.000 0.663 5017 V HN 0.368 8.558 8.190 -0.000 0.000 0.454 5018 P HA -0.056 4.364 4.420 -0.000 0.000 0.219 5018 P C 1.972 179.308 177.300 0.061 0.000 1.154 5018 P CA 1.319 64.428 63.100 0.016 0.000 0.826 5018 P CB 0.133 31.754 31.700 -0.132 0.000 0.795 5019 S N -0.108 115.587 115.700 -0.008 0.000 2.353 5019 S HA -0.111 4.358 4.470 -0.002 0.000 0.222 5019 S C 2.089 176.703 174.600 0.022 0.000 1.035 5019 S CA 1.363 59.557 58.200 -0.010 0.000 1.025 5019 S CB -1.134 62.056 63.200 -0.017 0.000 0.902 5019 S HN -0.121 8.189 8.310 -0.000 0.000 0.440 5020 V N 1.986 121.928 119.914 0.047 0.000 2.453 5020 V HA -0.156 3.963 4.120 -0.002 0.000 0.252 5020 V C 1.987 178.163 176.094 0.137 0.000 1.068 5020 V CA 2.074 64.416 62.300 0.069 0.000 1.070 5020 V CB -0.890 30.970 31.823 0.061 0.000 0.664 5020 V HN 0.629 8.819 8.190 -0.000 0.000 0.461 5021 F N 0.814 120.751 119.950 -0.020 0.000 2.031 5021 F HA -0.170 4.356 4.527 -0.001 0.000 0.295 5021 F C 2.098 177.900 175.800 0.002 0.000 1.133 5021 F CA 1.741 59.733 58.000 -0.012 0.000 1.188 5021 F CB -0.959 38.025 39.000 -0.026 0.000 0.974 5021 F HN 0.057 8.357 8.300 -0.000 0.000 0.473 5022 L N 0.260 121.318 121.223 -0.275 0.000 2.021 5022 L HA -0.315 4.024 4.340 -0.002 0.000 0.215 5022 L C 2.628 179.415 176.870 -0.138 0.000 1.074 5022 L CA 1.348 55.966 54.840 -0.370 0.000 0.760 5022 L CB -1.149 40.767 42.059 -0.238 0.000 0.889 5022 L HN 0.217 8.447 8.230 -0.000 0.000 0.433 5023 I N 0.237 120.778 120.570 -0.048 0.000 2.113 5023 I HA -0.343 3.826 4.170 -0.002 0.000 0.242 5023 I C 2.624 178.780 176.117 0.065 0.000 1.064 5023 I CA 1.907 63.211 61.300 0.005 0.000 1.320 5023 I CB -0.923 37.085 38.000 0.013 0.000 1.028 5023 I HN 0.241 8.451 8.210 -0.000 0.000 0.406 5024 I N 0.458 121.070 120.570 0.070 0.000 2.069 5024 I HA -0.345 3.824 4.170 -0.002 0.000 0.237 5024 I C 2.590 178.751 176.117 0.074 0.000 1.053 5024 I CA 1.480 62.835 61.300 0.093 0.000 1.311 5024 I CB -0.477 37.611 38.000 0.148 0.000 1.030 5024 I HN 0.187 8.397 8.210 -0.000 0.000 0.398 5025 L N -0.525 120.715 121.223 0.029 0.000 2.263 5025 L HA -0.277 4.062 4.340 -0.002 0.000 0.216 5025 L C 2.531 179.402 176.870 0.002 0.000 1.111 5025 L CA 1.620 56.450 54.840 -0.017 0.000 0.773 5025 L CB -0.791 41.163 42.059 -0.175 0.000 0.906 5025 L HN 0.406 8.636 8.230 -0.000 0.000 0.439 5026 Y N 0.294 120.545 120.300 -0.082 0.000 2.163 5026 Y HA -0.110 4.439 4.550 -0.001 0.000 0.288 5026 Y C 2.357 178.236 175.900 -0.035 0.000 1.112 5026 Y CA 1.234 59.296 58.100 -0.062 0.000 1.104 5026 Y CB -0.178 38.243 38.460 -0.065 0.000 1.016 5026 Y HN -0.205 8.075 8.280 -0.000 0.000 0.497 5027 V N 2.161 122.185 119.914 0.183 0.000 3.026 5027 V HA -0.247 3.872 4.120 -0.002 0.000 0.265 5027 V C 2.009 178.082 176.094 -0.035 0.000 1.121 5027 V CA 1.809 64.147 62.300 0.063 0.000 1.142 5027 V CB -1.151 30.763 31.823 0.151 0.000 0.730 5027 V HN 0.630 8.820 8.190 -0.000 0.000 0.503 5028 Q N 0.267 120.048 119.800 -0.032 0.000 2.269 5028 Q HA -0.088 4.251 4.340 -0.002 0.000 0.201 5028 Q C 1.774 177.728 176.000 -0.077 0.000 0.946 5028 Q CA 2.118 57.903 55.803 -0.030 0.000 0.877 5028 Q CB -0.614 28.125 28.738 0.002 0.000 0.963 5028 Q HN 0.470 8.740 8.270 -0.000 0.000 0.472 5029 T N -0.075 114.391 114.554 -0.146 0.000 2.983 5029 T HA 0.027 4.376 4.350 -0.002 0.000 0.250 5029 T C 1.145 175.707 174.700 -0.231 0.000 1.037 5029 T CA 0.816 62.812 62.100 -0.173 0.000 1.142 5029 T CB -0.146 68.610 68.868 -0.187 0.000 0.876 5029 T HN 0.229 8.469 8.240 -0.000 0.000 0.455 5030 E N 2.041 122.009 120.200 -0.388 0.000 2.515 5030 E HA -0.026 4.323 4.350 -0.002 0.000 0.201 5030 E C 1.572 178.074 176.600 -0.163 0.000 1.071 5030 E CA 0.294 56.486 56.400 -0.347 0.000 0.880 5030 E CB -0.228 29.151 29.700 -0.534 0.000 0.828 5030 E HN 0.569 8.929 8.360 -0.000 0.000 0.540 5031 S N -1.205 114.422 115.700 -0.122 0.000 2.575 5031 S HA 0.111 4.580 4.470 -0.002 0.000 0.237 5031 S C 1.201 175.770 174.600 -0.053 0.000 0.975 5031 S CA -0.547 57.614 58.200 -0.065 0.000 0.960 5031 S CB 0.249 63.424 63.200 -0.042 0.000 0.822 5031 S HN 0.025 8.335 8.310 -0.000 0.000 0.472 5032 Q N 1.240 121.001 119.800 -0.065 0.000 2.119 5032 Q HA 0.026 4.365 4.340 -0.002 0.000 0.201 5032 Q C 1.185 177.163 176.000 -0.037 0.000 0.972 5032 Q CA 1.339 57.113 55.803 -0.048 0.000 0.847 5032 Q CB -0.442 28.264 28.738 -0.054 0.000 0.903 5032 Q HN 0.506 8.776 8.270 -0.000 0.000 0.433 5033 Q N 0.288 120.064 119.800 -0.040 0.000 2.444 5033 Q HA 0.023 4.362 4.340 -0.002 0.000 0.206 5033 Q C 0.514 176.501 176.000 -0.022 0.000 0.948 5033 Q CA 0.488 56.274 55.803 -0.028 0.000 0.946 5033 Q CB 0.305 29.026 28.738 -0.029 0.000 1.027 5033 Q HN 0.236 8.506 8.270 -0.000 0.000 0.513 5034 K N -1.389 118.997 120.400 -0.024 0.000 3.610 5034 K HA -0.160 4.159 4.320 -0.002 0.000 0.283 5034 K C -0.515 176.077 176.600 -0.013 0.000 1.210 5034 K CA 1.070 57.347 56.287 -0.016 0.000 1.026 5034 K CB -2.041 30.452 32.500 -0.011 0.000 1.295 5034 K HN 0.346 8.596 8.250 -0.000 0.000 0.468 5035 S N 0.127 115.817 115.700 -0.017 0.000 2.585 5035 S HA 0.686 5.155 4.470 -0.002 0.000 0.273 5035 S C 0.189 174.783 174.600 -0.010 0.000 1.339 5035 S CA 0.082 58.276 58.200 -0.010 0.000 1.028 5035 S CB 1.658 64.851 63.200 -0.011 0.000 0.906 5035 S HN 0.692 9.002 8.310 -0.000 0.000 0.528 5036 S N 0.000 115.704 115.700 0.006 0.000 2.498 5036 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 5036 S CA 0.000 58.213 58.200 0.021 0.000 1.107 5036 S CB 0.000 63.209 63.200 0.014 0.000 0.593 5036 S HN 0.000 8.310 8.310 -0.000 0.000 0.517