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 3aae_1_Y DATA FIRST_RESID 975 DATA SEQUENCE ISELPSEEGR RLEHFTKLRP KRNKKQQP 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 975 I HA 0.000 nan 4.170 nan 0.000 0.288 975 I C 0.000 176.116 176.117 -0.001 0.000 1.063 975 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 975 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 976 S N 3.992 119.692 115.700 -0.001 0.000 2.564 976 S HA 0.425 4.895 4.470 0.000 0.000 0.274 976 S C -1.273 173.327 174.600 -0.001 0.000 1.124 976 S CA -0.729 57.470 58.200 -0.001 0.000 0.869 976 S CB 1.672 64.872 63.200 -0.001 0.000 1.105 976 S HN 0.615 nan 8.310 nan 0.000 0.472 977 E N 2.696 122.896 120.200 -0.001 0.000 2.491 977 E HA 0.107 4.457 4.350 0.000 0.000 0.250 977 E C -0.813 175.787 176.600 -0.001 0.000 1.061 977 E CA -0.110 56.290 56.400 -0.001 0.000 0.942 977 E CB -0.075 29.625 29.700 -0.000 0.000 0.957 977 E HN 0.206 nan 8.360 nan 0.000 0.480 978 L N 5.611 126.833 121.223 -0.001 0.000 2.305 978 L HA 0.255 4.595 4.340 0.000 0.000 0.281 978 L C -1.675 175.195 176.870 -0.001 0.000 1.085 978 L CA -1.825 53.015 54.840 -0.001 0.000 0.813 978 L CB 0.416 42.475 42.059 -0.001 0.000 1.157 978 L HN 0.592 nan 8.230 nan 0.000 0.436 979 P HA 0.086 nan 4.420 nan 0.000 0.271 979 P C -0.544 176.755 177.300 -0.002 0.000 1.233 979 P CA -0.316 62.783 63.100 -0.002 0.000 0.764 979 P CB 0.954 32.653 31.700 -0.002 0.000 0.825 980 S N 2.099 117.797 115.700 -0.002 0.000 2.481 980 S HA 0.039 4.509 4.470 0.000 0.000 0.276 980 S C 1.207 175.805 174.600 -0.004 0.000 1.247 980 S CA -0.405 57.793 58.200 -0.003 0.000 1.053 980 S CB 0.090 63.288 63.200 -0.004 0.000 0.925 980 S HN 0.361 nan 8.310 nan 0.000 0.491 981 E N 3.361 123.558 120.200 -0.004 0.000 2.150 981 E HA -0.134 4.216 4.350 0.000 0.000 0.193 981 E C 1.673 178.269 176.600 -0.006 0.000 0.985 981 E CA 1.069 57.466 56.400 -0.005 0.000 0.814 981 E CB 0.112 29.809 29.700 -0.004 0.000 0.752 981 E HN 0.798 nan 8.360 nan 0.000 0.466 982 E N -0.311 119.884 120.200 -0.008 0.000 2.013 982 E HA -0.217 4.133 4.350 0.000 0.000 0.202 982 E C 1.776 178.369 176.600 -0.011 0.000 1.018 982 E CA 1.052 57.446 56.400 -0.011 0.000 0.834 982 E CB -0.245 29.445 29.700 -0.015 0.000 0.770 982 E HN 0.384 nan 8.360 nan 0.000 0.459 983 G N 1.467 110.260 108.800 -0.012 0.000 2.299 983 G HA2 -0.284 3.676 3.960 0.000 0.000 0.237 983 G HA3 -0.284 3.676 3.960 0.000 0.000 0.237 983 G C 0.279 175.170 174.900 -0.015 0.000 1.027 983 G CA 0.314 45.407 45.100 -0.011 0.000 0.619 983 G HN 0.172 nan 8.290 nan 0.000 0.513 984 R N 0.754 121.242 120.500 -0.020 0.000 2.346 984 R HA 0.664 5.004 4.340 0.000 0.000 0.311 984 R C 0.374 176.650 176.300 -0.040 0.000 0.983 984 R CA -0.791 55.292 56.100 -0.029 0.000 0.880 984 R CB 1.785 32.067 30.300 -0.030 0.000 1.100 984 R HN 0.322 nan 8.270 nan 0.000 0.453 985 R N 1.443 121.913 120.500 -0.049 0.000 2.580 985 R HA 0.319 4.659 4.340 0.000 0.000 0.267 985 R C -0.673 175.557 176.300 -0.118 0.000 1.125 985 R CA -0.562 55.498 56.100 -0.067 0.000 1.188 985 R CB 0.599 30.865 30.300 -0.058 0.000 1.155 985 R HN 0.320 nan 8.270 nan 0.000 0.586 986 L N 1.912 123.032 121.223 -0.171 0.000 2.319 986 L HA 0.260 4.600 4.340 0.000 0.000 0.281 986 L C -0.905 175.612 176.870 -0.588 0.000 1.005 986 L CA -0.079 54.582 54.840 -0.297 0.000 0.828 986 L CB 1.583 43.514 42.059 -0.214 0.000 1.227 986 L HN 0.622 nan 8.230 nan 0.000 0.415 987 E N 1.990 121.845 120.200 -0.575 0.000 2.197 987 E HA 0.391 4.741 4.350 0.000 0.000 0.281 987 E C -1.149 174.967 176.600 -0.806 0.000 0.995 987 E CA -0.654 55.365 56.400 -0.635 0.000 0.808 987 E CB 0.884 30.355 29.700 -0.381 0.000 1.093 987 E HN 0.528 nan 8.360 nan 0.000 0.394 988 H N 2.811 121.739 119.070 -0.237 0.000 2.724 988 H HA 0.159 4.715 4.556 0.000 0.000 0.278 988 H C -0.400 174.893 175.328 -0.059 0.000 1.159 988 H CA -0.699 55.241 56.048 -0.181 0.000 1.254 988 H CB 0.191 29.906 29.762 -0.078 0.000 1.412 988 H HN 0.547 nan 8.280 nan 0.000 0.488 989 F N 0.969 120.963 119.950 0.072 0.000 2.333 989 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 989 F C 2.347 178.176 175.800 0.048 0.000 1.083 989 F CA 1.195 59.221 58.000 0.043 0.000 1.395 989 F CB -0.693 38.321 39.000 0.023 0.000 1.056 989 F HN 0.511 nan 8.300 nan 0.000 0.529 990 T N -3.116 111.573 114.554 0.225 0.000 3.085 990 T HA -0.064 4.286 4.350 0.000 0.000 0.263 990 T C 1.869 176.629 174.700 0.100 0.000 1.127 990 T CA 0.495 62.677 62.100 0.137 0.000 1.103 990 T CB -0.176 68.750 68.868 0.096 0.000 0.921 990 T HN 0.193 nan 8.240 nan 0.000 0.510 991 K N 1.075 121.543 120.400 0.113 0.000 2.057 991 K HA 0.124 4.444 4.320 0.000 0.000 0.206 991 K C 1.541 178.185 176.600 0.072 0.000 1.050 991 K CA 1.031 57.367 56.287 0.080 0.000 0.935 991 K CB -0.335 32.219 32.500 0.089 0.000 0.715 991 K HN 0.377 nan 8.250 nan 0.000 0.439 992 L N 1.259 122.538 121.223 0.093 0.000 2.660 992 L HA 0.060 4.400 4.340 0.000 0.000 0.238 992 L C 0.342 177.241 176.870 0.049 0.000 1.161 992 L CA -0.041 54.841 54.840 0.069 0.000 0.937 992 L CB -0.349 41.758 42.059 0.080 0.000 1.122 992 L HN 0.009 nan 8.230 nan 0.000 0.435 993 R N 1.245 121.775 120.500 0.049 0.000 2.490 993 R HA 0.284 4.624 4.340 0.000 0.000 0.278 993 R C -1.987 174.328 176.300 0.024 0.000 1.069 993 R CA -1.895 54.225 56.100 0.033 0.000 1.080 993 R CB -0.024 30.297 30.300 0.036 0.000 1.030 993 R HN -0.124 nan 8.270 nan 0.000 0.491 994 P HA -0.070 nan 4.420 nan 0.000 0.260 994 P C -0.678 176.629 177.300 0.012 0.000 1.172 994 P CA 0.511 63.618 63.100 0.012 0.000 0.760 994 P CB 0.374 32.079 31.700 0.008 0.000 0.773 995 K N 3.036 123.443 120.400 0.011 0.000 2.168 995 K HA 0.332 4.652 4.320 0.000 0.000 0.258 995 K C 0.539 177.143 176.600 0.007 0.000 1.010 995 K CA -0.287 56.006 56.287 0.009 0.000 0.929 995 K CB 1.072 33.578 32.500 0.009 0.000 0.998 995 K HN 0.485 nan 8.250 nan 0.000 0.479 996 R N 1.942 122.446 120.500 0.006 0.000 2.514 996 R HA 0.204 4.544 4.340 0.000 0.000 0.296 996 R C -1.132 175.171 176.300 0.004 0.000 1.012 996 R CA -0.554 55.549 56.100 0.005 0.000 0.897 996 R CB 0.808 31.110 30.300 0.005 0.000 1.184 996 R HN 0.469 nan 8.270 nan 0.000 0.440 997 N N 4.231 122.932 118.700 0.003 0.000 2.405 997 N HA 0.092 4.832 4.740 0.000 0.000 0.260 997 N C -0.799 174.713 175.510 0.002 0.000 1.152 997 N CA 0.101 53.153 53.050 0.002 0.000 0.948 997 N CB 1.122 39.611 38.487 0.002 0.000 1.111 997 N HN 0.399 nan 8.380 nan 0.000 0.485 998 K N 1.635 122.036 120.400 0.002 0.000 2.185 998 K HA 0.186 4.506 4.320 0.000 0.000 0.271 998 K C 0.774 177.375 176.600 0.001 0.000 1.013 998 K CA -0.366 55.922 56.287 0.001 0.000 0.943 998 K CB 1.402 33.903 32.500 0.001 0.000 0.998 998 K HN 0.320 nan 8.250 nan 0.000 0.468 999 K N 1.720 122.121 120.400 0.001 0.000 2.437 999 K HA 0.015 4.335 4.320 0.000 0.000 0.198 999 K C 0.043 176.643 176.600 0.000 0.000 1.024 999 K CA 0.106 56.394 56.287 0.001 0.000 1.148 999 K CB 0.293 32.794 32.500 0.001 0.000 0.860 999 K HN 0.397 nan 8.250 nan 0.000 0.515 1000 Q N 0.859 120.659 119.800 0.000 0.000 2.352 1000 Q HA 0.155 4.495 4.340 0.000 0.000 0.270 1000 Q C -1.789 174.211 176.000 -0.000 0.000 1.006 1000 Q CA -0.340 55.463 55.803 0.000 0.000 0.880 1000 Q CB 1.679 30.417 28.738 0.000 0.000 1.392 1000 Q HN 0.005 nan 8.270 nan 0.000 0.401 1001 Q N 2.939 122.739 119.800 -0.000 0.000 2.293 1001 Q HA 0.522 4.862 4.340 0.000 0.000 0.251 1001 Q C -1.738 174.261 176.000 -0.001 0.000 0.930 1001 Q CA -1.385 54.418 55.803 -0.001 0.000 0.893 1001 Q CB 0.297 29.034 28.738 -0.001 0.000 1.215 1001 Q HN 0.516 nan 8.270 nan 0.000 0.425 1002 P HA 0.000 nan 4.420 nan 0.000 0.216 1002 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1002 P CB 0.000 31.699 31.700 -0.002 0.000 0.726