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_Z 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 0.000 176.117 176.117 -0.001 0.000 1.063 975 I CA 0.000 61.300 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 3.438 119.138 115.700 -0.001 0.000 2.747 976 S HA 0.420 4.890 4.470 -0.000 0.000 0.300 976 S C -0.457 174.143 174.600 -0.001 0.000 1.121 976 S CA -0.473 57.727 58.200 -0.001 0.000 0.995 976 S CB 2.144 65.344 63.200 -0.001 0.000 1.113 976 S HN 0.624 nan 8.310 nan 0.000 0.547 977 E N 2.174 122.374 120.200 -0.000 0.000 2.129 977 E HA 0.189 4.539 4.350 -0.000 0.000 0.283 977 E C -1.000 175.599 176.600 -0.000 0.000 1.080 977 E CA -0.480 55.919 56.400 -0.000 0.000 0.867 977 E CB 0.296 29.996 29.700 -0.000 0.000 1.056 977 E HN 0.338 nan 8.360 nan 0.000 0.404 978 L N 6.609 127.832 121.223 -0.001 0.000 2.439 978 L HA 0.237 4.577 4.340 -0.000 0.000 0.269 978 L C -1.706 175.164 176.870 -0.001 0.000 1.179 978 L CA -1.434 53.405 54.840 -0.001 0.000 0.828 978 L CB -0.098 41.960 42.059 -0.001 0.000 1.106 978 L HN 0.527 nan 8.230 nan 0.000 0.467 979 P HA 0.164 nan 4.420 nan 0.000 0.281 979 P C -0.703 176.596 177.300 -0.002 0.000 1.252 979 P CA -0.434 62.664 63.100 -0.002 0.000 0.778 979 P CB 1.252 32.951 31.700 -0.002 0.000 0.895 980 S N 1.433 117.131 115.700 -0.003 0.000 2.586 980 S HA 0.166 4.636 4.470 -0.000 0.000 0.274 980 S C 0.705 175.302 174.600 -0.005 0.000 1.281 980 S CA -0.407 57.790 58.200 -0.004 0.000 1.035 980 S CB 0.520 63.717 63.200 -0.005 0.000 0.962 980 S HN 0.404 nan 8.310 nan 0.000 0.512 981 E N 2.239 122.435 120.200 -0.006 0.000 2.485 981 E HA 0.130 4.480 4.350 -0.000 0.000 0.213 981 E C 1.346 177.941 176.600 -0.009 0.000 0.923 981 E CA -0.006 56.391 56.400 -0.007 0.000 1.054 981 E CB 0.222 29.918 29.700 -0.006 0.000 1.077 981 E HN 0.707 nan 8.360 nan 0.000 0.509 982 E N 0.559 120.752 120.200 -0.011 0.000 2.051 982 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 982 E C 1.542 178.133 176.600 -0.016 0.000 0.991 982 E CA 1.247 57.638 56.400 -0.015 0.000 0.799 982 E CB -0.114 29.573 29.700 -0.021 0.000 0.748 982 E HN 0.332 nan 8.360 nan 0.000 0.449 983 G N 1.337 110.129 108.800 -0.014 0.000 3.444 983 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.222 983 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.222 983 G C 0.339 175.229 174.900 -0.017 0.000 1.358 983 G CA 0.453 45.545 45.100 -0.013 0.000 0.880 983 G HN 0.323 nan 8.290 nan 0.000 0.555 984 R N 1.677 122.163 120.500 -0.022 0.000 2.234 984 R HA 0.600 4.940 4.340 -0.000 0.000 0.324 984 R C -0.066 176.207 176.300 -0.045 0.000 1.054 984 R CA -0.663 55.419 56.100 -0.030 0.000 0.912 984 R CB 0.830 31.112 30.300 -0.030 0.000 1.030 984 R HN 0.481 nan 8.270 nan 0.000 0.455 985 R N 1.935 122.406 120.500 -0.049 0.000 2.590 985 R HA 0.081 4.421 4.340 -0.000 0.000 0.274 985 R C -0.038 176.185 176.300 -0.128 0.000 1.061 985 R CA -0.574 55.486 56.100 -0.066 0.000 1.081 985 R CB 0.226 30.498 30.300 -0.046 0.000 0.984 985 R HN 0.407 nan 8.270 nan 0.000 0.448 986 L N 3.397 124.520 121.223 -0.167 0.000 2.477 986 L HA -0.003 4.337 4.340 -0.000 0.000 0.272 986 L C 0.271 176.802 176.870 -0.565 0.000 1.157 986 L CA 0.680 55.346 54.840 -0.290 0.000 0.889 986 L CB 0.130 42.056 42.059 -0.223 0.000 1.158 986 L HN 0.625 nan 8.230 nan 0.000 0.473 987 E N 2.671 122.540 120.200 -0.552 0.000 2.197 987 E HA 0.321 4.671 4.350 -0.000 0.000 0.281 987 E C -1.157 174.973 176.600 -0.783 0.000 0.995 987 E CA -0.669 55.365 56.400 -0.610 0.000 0.808 987 E CB 0.685 30.168 29.700 -0.361 0.000 1.093 987 E HN 0.548 nan 8.360 nan 0.000 0.394 988 H N 2.847 121.775 119.070 -0.236 0.000 2.724 988 H HA 0.157 4.713 4.556 -0.000 0.000 0.278 988 H C -0.392 174.902 175.328 -0.057 0.000 1.159 988 H CA -0.691 55.249 56.048 -0.181 0.000 1.254 988 H CB 0.178 29.894 29.762 -0.078 0.000 1.412 988 H HN 0.548 nan 8.280 nan 0.000 0.488 989 F N 0.979 120.973 119.950 0.074 0.000 2.333 989 F HA -0.161 4.366 4.527 0.000 0.000 0.300 989 F C 2.386 178.215 175.800 0.048 0.000 1.083 989 F CA 1.213 59.239 58.000 0.044 0.000 1.395 989 F CB -0.717 38.297 39.000 0.023 0.000 1.056 989 F HN 0.510 nan 8.300 nan 0.000 0.529 990 T N -3.012 111.677 114.554 0.226 0.000 3.072 990 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 990 T C 1.869 176.629 174.700 0.100 0.000 1.127 990 T CA 0.582 62.765 62.100 0.137 0.000 1.107 990 T CB -0.213 68.713 68.868 0.096 0.000 0.910 990 T HN 0.202 nan 8.240 nan 0.000 0.513 991 K N 0.953 121.421 120.400 0.114 0.000 2.057 991 K HA 0.147 4.467 4.320 -0.000 0.000 0.206 991 K C 1.527 178.170 176.600 0.072 0.000 1.050 991 K CA 0.941 57.276 56.287 0.080 0.000 0.935 991 K CB -0.277 32.277 32.500 0.090 0.000 0.715 991 K HN 0.383 nan 8.250 nan 0.000 0.439 992 L N 1.140 122.418 121.223 0.092 0.000 2.645 992 L HA 0.081 4.421 4.340 -0.000 0.000 0.235 992 L C 0.311 177.210 176.870 0.048 0.000 1.150 992 L CA -0.092 54.789 54.840 0.069 0.000 0.911 992 L CB -0.245 41.862 42.059 0.079 0.000 1.077 992 L HN -0.005 nan 8.230 nan 0.000 0.438 993 R N 1.287 121.817 120.500 0.049 0.000 2.490 993 R HA 0.283 4.623 4.340 -0.000 0.000 0.278 993 R C -1.997 174.318 176.300 0.024 0.000 1.069 993 R CA -1.886 54.234 56.100 0.033 0.000 1.080 993 R CB -0.002 30.320 30.300 0.037 0.000 1.030 993 R HN -0.127 nan 8.270 nan 0.000 0.491 994 P HA -0.070 nan 4.420 nan 0.000 0.260 994 P C -0.659 176.648 177.300 0.012 0.000 1.172 994 P CA 0.513 63.621 63.100 0.012 0.000 0.760 994 P CB 0.390 32.095 31.700 0.008 0.000 0.773 995 K N 2.969 123.375 120.400 0.011 0.000 2.126 995 K HA 0.354 4.674 4.320 -0.000 0.000 0.257 995 K C 0.511 177.115 176.600 0.007 0.000 1.007 995 K CA -0.334 55.959 56.287 0.009 0.000 0.928 995 K CB 1.105 33.610 32.500 0.009 0.000 1.013 995 K HN 0.480 nan 8.250 nan 0.000 0.473 996 R N 1.908 122.411 120.500 0.006 0.000 2.514 996 R HA 0.208 4.548 4.340 -0.000 0.000 0.296 996 R C -1.126 175.176 176.300 0.004 0.000 1.012 996 R CA -0.548 55.554 56.100 0.005 0.000 0.897 996 R CB 0.803 31.106 30.300 0.005 0.000 1.184 996 R HN 0.467 nan 8.270 nan 0.000 0.440 997 N N 4.304 123.005 118.700 0.003 0.000 2.405 997 N HA 0.097 4.837 4.740 -0.000 0.000 0.260 997 N C -0.709 174.802 175.510 0.002 0.000 1.152 997 N CA 0.113 53.164 53.050 0.002 0.000 0.948 997 N CB 1.113 39.602 38.487 0.002 0.000 1.111 997 N HN 0.422 nan 8.380 nan 0.000 0.485 998 K N 1.688 122.088 120.400 0.002 0.000 2.107 998 K HA 0.179 4.498 4.320 -0.000 0.000 0.251 998 K C 0.845 177.445 176.600 0.001 0.000 1.012 998 K CA -0.584 55.704 56.287 0.001 0.000 0.920 998 K CB 1.125 33.625 32.500 0.001 0.000 1.033 998 K HN 0.149 nan 8.250 nan 0.000 0.478 999 K N 0.874 121.275 120.400 0.001 0.000 2.076 999 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 999 K C 0.396 176.996 176.600 0.000 0.000 1.051 999 K CA 1.440 57.728 56.287 0.001 0.000 0.949 999 K CB 0.234 32.735 32.500 0.001 0.000 0.726 999 K HN 0.419 nan 8.250 nan 0.000 0.443 1000 Q N -0.932 118.868 119.800 0.000 0.000 2.633 1000 Q HA 0.415 4.755 4.340 -0.000 0.000 0.292 1000 Q C -1.104 174.896 176.000 -0.000 0.000 1.089 1000 Q CA -0.976 54.827 55.803 -0.000 0.000 0.811 1000 Q CB 2.051 30.788 28.738 -0.000 0.000 1.472 1000 Q HN -0.155 nan 8.270 nan 0.000 0.464 1001 Q N 0.442 120.241 119.800 -0.001 0.000 2.379 1001 Q HA 0.511 4.851 4.340 -0.000 0.000 0.278 1001 Q C -2.131 173.868 176.000 -0.001 0.000 1.068 1001 Q CA -1.573 54.230 55.803 -0.001 0.000 0.816 1001 Q CB 1.032 29.769 28.738 -0.001 0.000 1.387 1001 Q HN 0.565 nan 8.270 nan 0.000 0.413 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