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_X DATA FIRST_RESID 974 DATA SEQUENCE LISELPSEEG RRLEHFTKLR PKRNKKQQP 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 974 L HA 0.000 nan 4.340 nan 0.000 0.249 974 L C 0.000 176.870 176.870 -0.001 0.000 1.165 974 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 974 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 975 I N -0.446 120.124 120.570 -0.001 0.000 6.024 975 I HA 0.730 4.900 4.170 -0.000 0.000 0.171 975 I C 0.227 176.344 176.117 -0.001 0.000 0.887 975 I CA -0.330 60.970 61.300 -0.001 0.000 2.149 975 I CB 1.632 39.631 38.000 -0.001 0.000 1.345 975 I HN 0.506 nan 8.210 nan 0.000 0.494 976 S N -0.375 115.324 115.700 -0.001 0.000 2.622 976 S HA 0.185 4.655 4.470 -0.000 0.000 0.275 976 S C -1.631 172.969 174.600 -0.001 0.000 1.112 976 S CA -0.648 57.552 58.200 -0.001 0.000 0.837 976 S CB 1.092 64.291 63.200 -0.001 0.000 1.082 976 S HN 0.473 nan 8.310 nan 0.000 0.456 977 E N 2.801 123.001 120.200 -0.001 0.000 2.121 977 E HA 0.328 4.678 4.350 -0.000 0.000 0.255 977 E C -1.000 175.600 176.600 -0.000 0.000 0.906 977 E CA -0.604 55.796 56.400 -0.000 0.000 0.745 977 E CB 0.440 30.140 29.700 -0.000 0.000 1.155 977 E HN 0.430 nan 8.360 nan 0.000 0.424 978 L N 5.253 126.475 121.223 -0.001 0.000 2.506 978 L HA 0.110 4.450 4.340 -0.000 0.000 0.281 978 L C -1.738 175.131 176.870 -0.001 0.000 1.228 978 L CA -0.965 53.875 54.840 -0.001 0.000 0.850 978 L CB -0.408 41.650 42.059 -0.001 0.000 1.110 978 L HN 0.460 nan 8.230 nan 0.000 0.496 979 P HA 0.211 nan 4.420 nan 0.000 0.291 979 P C -0.624 176.675 177.300 -0.002 0.000 1.340 979 P CA -0.432 62.667 63.100 -0.002 0.000 0.799 979 P CB 1.261 32.960 31.700 -0.002 0.000 0.917 980 S N 1.978 117.676 115.700 -0.003 0.000 2.632 980 S HA 0.234 4.704 4.470 -0.000 0.000 0.271 980 S C 0.628 175.225 174.600 -0.005 0.000 1.260 980 S CA -0.555 57.642 58.200 -0.004 0.000 1.010 980 S CB 0.517 63.714 63.200 -0.004 0.000 0.965 980 S HN 0.571 nan 8.310 nan 0.000 0.534 981 E N 1.684 121.881 120.200 -0.006 0.000 2.968 981 E HA 0.207 4.556 4.350 -0.000 0.000 0.202 981 E C -0.098 176.496 176.600 -0.009 0.000 0.979 981 E CA -0.198 56.198 56.400 -0.007 0.000 1.192 981 E CB -0.030 29.667 29.700 -0.005 0.000 1.059 981 E HN 0.762 nan 8.360 nan 0.000 0.470 982 E N 1.125 121.318 120.200 -0.011 0.000 2.435 982 E HA 0.062 4.412 4.350 -0.000 0.000 0.195 982 E C 1.332 177.921 176.600 -0.017 0.000 1.029 982 E CA 0.524 56.915 56.400 -0.016 0.000 0.865 982 E CB 0.278 29.966 29.700 -0.020 0.000 0.833 982 E HN 0.504 nan 8.360 nan 0.000 0.510 983 G N 2.687 111.478 108.800 -0.014 0.000 5.431 983 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.322 983 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.322 983 G C 0.359 175.248 174.900 -0.019 0.000 1.370 983 G CA 0.468 45.559 45.100 -0.014 0.000 0.963 983 G HN 0.263 nan 8.290 nan 0.000 0.797 984 R N 1.627 122.112 120.500 -0.025 0.000 2.340 984 R HA 0.489 4.829 4.340 -0.000 0.000 0.300 984 R C 0.619 176.891 176.300 -0.048 0.000 1.069 984 R CA -0.642 55.438 56.100 -0.034 0.000 0.984 984 R CB 0.850 31.128 30.300 -0.038 0.000 1.003 984 R HN 0.468 nan 8.270 nan 0.000 0.459 985 R N 1.305 121.774 120.500 -0.051 0.000 2.698 985 R HA -0.040 4.300 4.340 -0.000 0.000 0.266 985 R C 0.022 176.244 176.300 -0.130 0.000 1.026 985 R CA -0.162 55.897 56.100 -0.070 0.000 1.102 985 R CB 0.279 30.545 30.300 -0.057 0.000 0.978 985 R HN 0.284 nan 8.270 nan 0.000 0.436 986 L N 3.241 124.360 121.223 -0.173 0.000 2.360 986 L HA 0.059 4.399 4.340 -0.000 0.000 0.276 986 L C 0.105 176.635 176.870 -0.566 0.000 1.121 986 L CA 0.518 55.184 54.840 -0.291 0.000 0.845 986 L CB 0.758 42.686 42.059 -0.219 0.000 1.143 986 L HN 0.557 nan 8.230 nan 0.000 0.452 987 E N 2.517 122.384 120.200 -0.556 0.000 2.197 987 E HA 0.324 4.674 4.350 -0.000 0.000 0.281 987 E C -1.179 174.947 176.600 -0.790 0.000 0.995 987 E CA -0.633 55.395 56.400 -0.619 0.000 0.808 987 E CB 0.693 30.176 29.700 -0.360 0.000 1.093 987 E HN 0.549 nan 8.360 nan 0.000 0.394 988 H N 2.877 121.805 119.070 -0.236 0.000 2.724 988 H HA 0.154 4.710 4.556 -0.000 0.000 0.278 988 H C -0.382 174.913 175.328 -0.054 0.000 1.159 988 H CA -0.693 55.246 56.048 -0.181 0.000 1.254 988 H CB 0.185 29.900 29.762 -0.079 0.000 1.412 988 H HN 0.550 nan 8.280 nan 0.000 0.488 989 F N 0.994 120.990 119.950 0.076 0.000 2.333 989 F HA -0.157 4.370 4.527 0.000 0.000 0.300 989 F C 2.364 178.192 175.800 0.048 0.000 1.083 989 F CA 1.183 59.209 58.000 0.044 0.000 1.395 989 F CB -0.692 38.322 39.000 0.024 0.000 1.056 989 F HN 0.511 nan 8.300 nan 0.000 0.529 990 T N -3.158 111.531 114.554 0.225 0.000 3.085 990 T HA -0.061 4.289 4.350 -0.000 0.000 0.263 990 T C 1.863 176.623 174.700 0.100 0.000 1.127 990 T CA 0.495 62.677 62.100 0.137 0.000 1.103 990 T CB -0.178 68.748 68.868 0.095 0.000 0.921 990 T HN 0.190 nan 8.240 nan 0.000 0.510 991 K N 1.026 121.494 120.400 0.114 0.000 2.057 991 K HA 0.142 4.462 4.320 -0.000 0.000 0.206 991 K C 1.468 178.111 176.600 0.072 0.000 1.050 991 K CA 0.970 57.306 56.287 0.081 0.000 0.935 991 K CB -0.293 32.261 32.500 0.090 0.000 0.715 991 K HN 0.381 nan 8.250 nan 0.000 0.439 992 L N 1.220 122.497 121.223 0.091 0.000 2.660 992 L HA 0.089 4.429 4.340 -0.000 0.000 0.238 992 L C 0.311 177.210 176.870 0.048 0.000 1.161 992 L CA -0.100 54.780 54.840 0.067 0.000 0.937 992 L CB -0.285 41.820 42.059 0.077 0.000 1.122 992 L HN -0.004 nan 8.230 nan 0.000 0.435 993 R N 1.245 121.774 120.500 0.048 0.000 2.490 993 R HA 0.305 4.645 4.340 -0.000 0.000 0.278 993 R C -2.011 174.303 176.300 0.024 0.000 1.069 993 R CA -1.875 54.244 56.100 0.033 0.000 1.080 993 R CB 0.084 30.405 30.300 0.036 0.000 1.030 993 R HN -0.124 nan 8.270 nan 0.000 0.491 994 P HA -0.051 nan 4.420 nan 0.000 0.261 994 P C -0.693 176.615 177.300 0.012 0.000 1.183 994 P CA 0.444 63.551 63.100 0.012 0.000 0.761 994 P CB 0.393 32.098 31.700 0.008 0.000 0.785 995 K N 3.002 123.409 120.400 0.011 0.000 2.126 995 K HA 0.340 4.660 4.320 -0.000 0.000 0.257 995 K C 0.517 177.121 176.600 0.007 0.000 1.007 995 K CA -0.301 55.992 56.287 0.009 0.000 0.928 995 K CB 1.087 33.592 32.500 0.009 0.000 1.013 995 K HN 0.485 nan 8.250 nan 0.000 0.473 996 R N 1.880 122.383 120.500 0.006 0.000 2.514 996 R HA 0.208 4.548 4.340 -0.000 0.000 0.296 996 R C -1.126 175.177 176.300 0.004 0.000 1.012 996 R CA -0.553 55.550 56.100 0.005 0.000 0.897 996 R CB 0.832 31.134 30.300 0.005 0.000 1.184 996 R HN 0.466 nan 8.270 nan 0.000 0.440 997 N N 4.191 122.893 118.700 0.003 0.000 2.401 997 N HA 0.096 4.836 4.740 -0.000 0.000 0.255 997 N C -0.813 174.699 175.510 0.002 0.000 1.110 997 N CA 0.083 53.134 53.050 0.002 0.000 0.949 997 N CB 1.141 39.629 38.487 0.002 0.000 1.110 997 N HN 0.398 nan 8.380 nan 0.000 0.490 998 K N 1.685 122.087 120.400 0.002 0.000 2.185 998 K HA 0.173 4.493 4.320 -0.000 0.000 0.271 998 K C 0.960 177.561 176.600 0.001 0.000 1.013 998 K CA -0.401 55.887 56.287 0.001 0.000 0.943 998 K CB 1.578 34.078 32.500 0.001 0.000 0.998 998 K HN 0.335 nan 8.250 nan 0.000 0.468 999 K N 0.923 121.323 120.400 0.001 0.000 2.365 999 K HA -0.006 4.314 4.320 -0.000 0.000 0.197 999 K C 0.494 177.094 176.600 0.000 0.000 1.042 999 K CA 0.782 57.069 56.287 0.001 0.000 0.987 999 K CB 0.387 32.888 32.500 0.001 0.000 0.779 999 K HN 0.430 nan 8.250 nan 0.000 0.484 1000 Q N 0.116 119.916 119.800 0.000 0.000 2.456 1000 Q HA 0.255 4.595 4.340 -0.000 0.000 0.284 1000 Q C -1.004 174.996 176.000 -0.000 0.000 1.061 1000 Q CA -0.410 55.393 55.803 0.000 0.000 0.799 1000 Q CB 2.275 31.013 28.738 -0.000 0.000 1.445 1000 Q HN 0.093 nan 8.270 nan 0.000 0.411 1001 Q N 1.172 120.972 119.800 -0.000 0.000 2.317 1001 Q HA 0.509 4.849 4.340 -0.000 0.000 0.229 1001 Q C -1.690 174.309 176.000 -0.001 0.000 0.984 1001 Q CA -1.291 54.512 55.803 -0.001 0.000 0.911 1001 Q CB 0.234 28.971 28.738 -0.001 0.000 1.217 1001 Q HN 0.375 nan 8.270 nan 0.000 0.501 1002 P HA 0.000 nan 4.420 nan 0.000 0.000 1002 P CA 0.000 63.099 63.100 -0.002 0.000 0.000 1002 P CB 0.000 31.699 31.700 -0.002 0.000 0.000