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 1unt_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKAE EILSKLYHIE NELARIKKLL GE 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 2 M N -2.370 117.232 119.600 0.003 0.000 1.347 2 M HA 0.038 4.518 4.480 0.000 0.000 0.409 2 M C 1.947 178.249 176.300 0.004 0.000 2.211 2 M CA 3.379 58.681 55.300 0.003 0.000 0.518 2 M CB -0.998 31.604 32.600 0.003 0.000 3.151 2 M HN 0.829 nan 8.290 nan 0.000 0.656 3 K N 0.633 121.035 120.400 0.004 0.000 2.159 3 K HA -0.340 3.980 4.320 0.000 0.000 0.217 3 K C 1.591 178.194 176.600 0.005 0.000 1.048 3 K CA 3.435 59.724 56.287 0.004 0.000 0.941 3 K CB -2.201 nan 32.500 nan 0.000 0.738 3 K HN 0.829 nan 8.250 nan 0.000 0.469 4 Q N -0.166 119.636 119.800 0.004 0.000 2.297 4 Q HA 0.129 4.469 4.340 0.000 0.000 0.204 4 Q C 1.962 177.965 176.000 0.005 0.000 0.962 4 Q CA 1.494 57.299 55.803 0.004 0.000 0.879 4 Q CB -0.120 28.620 28.738 0.003 0.000 0.947 4 Q HN 0.733 nan 8.270 nan 0.000 0.462 5 I N 0.171 120.744 120.570 0.005 0.000 2.193 5 I HA -0.200 3.970 4.170 0.000 0.000 0.240 5 I C 2.371 178.493 176.117 0.007 0.000 1.084 5 I CA 1.330 62.633 61.300 0.005 0.000 1.365 5 I CB -0.254 37.748 38.000 0.004 0.000 1.064 5 I HN 0.365 nan 8.210 nan 0.000 0.410 6 E N 0.891 121.095 120.200 0.007 0.000 2.136 6 E HA -0.321 4.029 4.350 0.000 0.000 0.202 6 E C 1.622 178.229 176.600 0.012 0.000 1.019 6 E CA 2.089 58.494 56.400 0.010 0.000 0.819 6 E CB 0.044 29.749 29.700 0.009 0.000 0.739 6 E HN 0.436 nan 8.360 nan 0.000 0.458 7 D N -0.118 120.288 120.400 0.010 0.000 2.097 7 D HA -0.159 4.481 4.640 0.000 0.000 0.195 7 D C 1.841 178.148 176.300 0.012 0.000 0.989 7 D CA 1.037 55.043 54.000 0.011 0.000 0.827 7 D CB -0.256 40.548 40.800 0.008 0.000 0.966 7 D HN -0.019 nan 8.370 nan 0.000 0.456 8 K N 1.186 121.592 120.400 0.010 0.000 2.032 8 K HA -0.072 4.248 4.320 0.000 0.000 0.209 8 K C 1.833 178.441 176.600 0.013 0.000 1.048 8 K CA 1.554 57.847 56.287 0.010 0.000 0.927 8 K CB -0.754 31.750 32.500 0.008 0.000 0.712 8 K HN 0.051 nan 8.250 nan 0.000 0.441 9 A N 1.051 123.879 122.820 0.013 0.000 1.851 9 A HA -0.244 4.076 4.320 0.000 0.000 0.216 9 A C 2.007 179.605 177.584 0.023 0.000 1.195 9 A CA 2.130 54.176 52.037 0.015 0.000 0.622 9 A CB -0.765 18.242 19.000 0.013 0.000 0.831 9 A HN 0.537 nan 8.150 nan 0.000 0.444 10 E N -0.731 119.485 120.200 0.027 0.000 2.086 10 E HA -0.296 4.054 4.350 0.000 0.000 0.200 10 E C 2.096 178.723 176.600 0.046 0.000 1.012 10 E CA 1.519 57.943 56.400 0.040 0.000 0.812 10 E CB -0.289 29.430 29.700 0.032 0.000 0.743 10 E HN 0.817 nan 8.360 nan 0.000 0.453 11 E N 0.762 120.982 120.200 0.033 0.000 2.085 11 E HA -0.215 4.135 4.350 0.000 0.000 0.194 11 E C 2.190 178.812 176.600 0.037 0.000 0.994 11 E CA 0.961 57.380 56.400 0.032 0.000 0.801 11 E CB -0.085 29.627 29.700 0.020 0.000 0.743 11 E HN 0.237 nan 8.360 nan 0.000 0.453 12 I N 1.094 121.681 120.570 0.028 0.000 2.127 12 I HA -0.320 3.850 4.170 0.000 0.000 0.241 12 I C 2.644 178.776 176.117 0.026 0.000 1.075 12 I CA 0.932 62.245 61.300 0.022 0.000 1.334 12 I CB -0.285 37.721 38.000 0.010 0.000 1.040 12 I HN 0.276 nan 8.210 nan 0.000 0.405 13 L N -0.047 121.197 121.223 0.034 0.000 2.042 13 L HA -0.279 4.061 4.340 0.000 0.000 0.210 13 L C 2.745 179.680 176.870 0.108 0.000 1.076 13 L CA 1.838 56.699 54.840 0.035 0.000 0.749 13 L CB -0.307 41.803 42.059 0.086 0.000 0.893 13 L HN 0.298 nan 8.230 nan 0.000 0.432 14 S N -0.539 115.250 115.700 0.147 0.000 2.382 14 S HA -0.161 4.309 4.470 0.000 0.000 0.228 14 S C 1.911 176.618 174.600 0.178 0.000 1.027 14 S CA 1.034 59.354 58.200 0.200 0.000 0.991 14 S CB 0.001 63.270 63.200 0.114 0.000 0.823 14 S HN 0.354 nan 8.310 nan 0.000 0.469 15 K N 1.291 121.759 120.400 0.113 0.000 2.147 15 K HA 0.010 4.330 4.320 0.000 0.000 0.205 15 K C 2.078 178.747 176.600 0.115 0.000 1.049 15 K CA 0.847 57.208 56.287 0.124 0.000 0.936 15 K CB -0.806 31.740 32.500 0.077 0.000 0.722 15 K HN 0.437 nan 8.250 nan 0.000 0.446 16 L N -0.332 120.914 121.223 0.038 0.000 2.056 16 L HA -0.175 4.165 4.340 0.000 0.000 0.207 16 L C 2.457 179.286 176.870 -0.067 0.000 1.078 16 L CA 1.275 56.082 54.840 -0.055 0.000 0.749 16 L CB -0.648 41.328 42.059 -0.138 0.000 0.901 16 L HN 0.020 nan 8.230 nan 0.000 0.433 17 Y N -0.767 119.556 120.300 0.040 0.000 2.181 17 Y HA -0.283 4.267 4.550 0.000 0.000 0.288 17 Y C 2.848 178.779 175.900 0.052 0.000 1.146 17 Y CA 1.821 59.943 58.100 0.037 0.000 1.164 17 Y CB -0.697 37.788 38.460 0.040 0.000 0.982 17 Y HN 0.216 nan 8.280 nan 0.000 0.515 18 H N -0.084 119.077 119.070 0.151 0.000 2.387 18 H HA -0.140 4.416 4.556 0.000 0.000 0.299 18 H C 1.988 177.347 175.328 0.051 0.000 1.090 18 H CA 1.970 58.069 56.048 0.084 0.000 1.332 18 H CB -0.492 29.305 29.762 0.058 0.000 1.386 18 H HN 0.307 nan 8.280 nan 0.000 0.516 19 I N 0.548 121.064 120.570 -0.091 0.000 2.208 19 I HA -0.254 3.916 4.170 0.000 0.000 0.245 19 I C 2.257 178.308 176.117 -0.110 0.000 1.097 19 I CA 1.469 62.690 61.300 -0.132 0.000 1.363 19 I CB -0.247 37.724 38.000 -0.048 0.000 1.051 19 I HN 0.372 nan 8.210 nan 0.000 0.413 20 E N 0.796 120.963 120.200 -0.055 0.000 2.077 20 E HA -0.192 4.158 4.350 0.000 0.000 0.193 20 E C 1.839 178.423 176.600 -0.027 0.000 0.989 20 E CA 1.085 57.469 56.400 -0.026 0.000 0.800 20 E CB -0.472 29.244 29.700 0.026 0.000 0.746 20 E HN 0.561 nan 8.360 nan 0.000 0.452 21 N N 1.257 119.935 118.700 -0.035 0.000 2.166 21 N HA -0.138 4.603 4.740 0.000 0.000 0.186 21 N C 1.728 177.185 175.510 -0.088 0.000 1.019 21 N CA 0.819 53.843 53.050 -0.044 0.000 0.856 21 N CB -0.236 38.242 38.487 -0.016 0.000 0.993 21 N HN 0.359 nan 8.380 nan 0.000 0.426 22 E N 0.715 120.807 120.200 -0.179 0.000 2.058 22 E HA -0.122 4.228 4.350 0.000 0.000 0.194 22 E C 2.006 178.560 176.600 -0.077 0.000 0.997 22 E CA 0.785 57.097 56.400 -0.148 0.000 0.801 22 E CB -0.126 29.452 29.700 -0.204 0.000 0.746 22 E HN 0.301 nan 8.360 nan 0.000 0.450 23 L N 0.271 121.453 121.223 -0.069 0.000 2.109 23 L HA -0.097 4.243 4.340 0.000 0.000 0.207 23 L C 2.550 179.403 176.870 -0.028 0.000 1.086 23 L CA 0.652 55.467 54.840 -0.042 0.000 0.760 23 L CB -0.379 41.657 42.059 -0.038 0.000 0.910 23 L HN 0.141 nan 8.230 nan 0.000 0.437 24 A N 0.492 123.297 122.820 -0.025 0.000 1.908 24 A HA -0.231 4.089 4.320 0.000 0.000 0.218 24 A C 2.370 179.947 177.584 -0.012 0.000 1.181 24 A CA 1.654 53.683 52.037 -0.013 0.000 0.627 24 A CB -0.427 18.571 19.000 -0.003 0.000 0.818 24 A HN 0.344 nan 8.150 nan 0.000 0.445 25 R N -0.628 119.862 120.500 -0.017 0.000 2.066 25 R HA 0.012 4.352 4.340 0.000 0.000 0.232 25 R C 2.032 178.325 176.300 -0.012 0.000 1.131 25 R CA 1.557 57.650 56.100 -0.013 0.000 0.955 25 R CB -0.514 29.777 30.300 -0.014 0.000 0.851 25 R HN 0.544 nan 8.270 nan 0.000 0.432 26 I N 1.261 121.821 120.570 -0.017 0.000 2.208 26 I HA -0.303 3.867 4.170 0.000 0.000 0.245 26 I C 2.090 178.201 176.117 -0.011 0.000 1.097 26 I CA 1.504 62.796 61.300 -0.014 0.000 1.363 26 I CB -0.210 37.779 38.000 -0.018 0.000 1.051 26 I HN 0.110 nan 8.210 nan 0.000 0.413 27 K N 0.901 121.294 120.400 -0.011 0.000 2.152 27 K HA -0.229 4.091 4.320 0.000 0.000 0.206 27 K C 2.493 179.090 176.600 -0.006 0.000 1.048 27 K CA 1.966 58.248 56.287 -0.008 0.000 0.933 27 K CB -0.284 32.212 32.500 -0.008 0.000 0.721 27 K HN 0.384 nan 8.250 nan 0.000 0.447 28 K N 1.174 121.571 120.400 -0.005 0.000 2.067 28 K HA 0.042 4.362 4.320 0.000 0.000 0.203 28 K C 1.891 178.490 176.600 -0.003 0.000 1.048 28 K CA 0.943 57.228 56.287 -0.003 0.000 0.954 28 K CB -1.041 31.458 32.500 -0.002 0.000 0.737 28 K HN 0.050 nan 8.250 nan 0.000 0.444 29 L N 0.485 121.706 121.223 -0.003 0.000 2.270 29 L HA -0.217 4.123 4.340 0.000 0.000 0.217 29 L C 2.407 179.276 176.870 -0.003 0.000 1.107 29 L CA 1.063 55.902 54.840 -0.003 0.000 0.772 29 L CB -0.444 41.613 42.059 -0.003 0.000 0.902 29 L HN 0.327 nan 8.230 nan 0.000 0.439 30 L N -1.825 119.396 121.223 -0.003 0.000 2.228 30 L HA 0.235 4.575 4.340 0.000 0.000 0.196 30 L C 1.468 178.337 176.870 -0.002 0.000 1.162 30 L CA 0.950 55.788 54.840 -0.003 0.000 0.801 30 L CB -0.344 41.713 42.059 -0.004 0.000 0.983 30 L HN 0.198 nan 8.230 nan 0.000 0.471 31 G N -0.730 108.068 108.800 -0.003 0.000 4.569 31 G HA2 -0.010 3.950 3.960 0.000 0.000 0.221 31 G HA3 -0.010 3.950 3.960 0.000 0.000 0.221 31 G C -0.199 174.699 174.900 -0.002 0.000 0.778 31 G CA -0.489 44.609 45.100 -0.002 0.000 1.115 31 G HN 0.299 nan 8.290 nan 0.000 0.774 32 E N 0.000 120.198 120.200 -0.003 0.000 0.000 32 E HA 0.000 4.350 4.350 0.000 0.000 0.000 32 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 32 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000