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 3lk2_1_T DATA FIRST_RESID 970 DATA SEQUENCE FISELPSEEG KKLEHFTKLR PKRNKKQQPT QAA 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 970 F HA 0.000 nan 4.527 nan 0.000 0.279 970 F C 0.000 175.800 175.800 -0.000 0.000 0.967 970 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 970 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 971 I N 3.406 123.928 120.570 -0.080 0.000 2.353 971 I HA 0.640 4.810 4.170 -0.000 0.000 0.293 971 I C -0.187 175.959 176.117 0.049 0.000 0.992 971 I CA 0.128 61.465 61.300 0.063 0.000 1.268 971 I CB 1.935 39.947 38.000 0.020 0.000 1.387 971 I HN 0.778 nan 8.210 nan 0.000 0.478 972 S N 4.015 119.758 115.700 0.072 0.000 2.588 972 S HA 0.578 5.048 4.470 -0.000 0.000 0.275 972 S C -0.849 173.775 174.600 0.041 0.000 1.130 972 S CA -1.072 57.156 58.200 0.046 0.000 0.855 972 S CB 1.358 64.588 63.200 0.050 0.000 1.116 972 S HN 0.590 nan 8.310 nan 0.000 0.472 973 E N 2.035 122.252 120.200 0.028 0.000 2.415 973 E HA 0.354 4.704 4.350 -0.000 0.000 0.263 973 E C -0.788 175.826 176.600 0.023 0.000 0.995 973 E CA -0.447 55.967 56.400 0.023 0.000 0.915 973 E CB 0.192 29.902 29.700 0.017 0.000 0.951 973 E HN 0.576 nan 8.360 nan 0.000 0.449 974 L N 4.207 125.443 121.223 0.022 0.000 2.399 974 L HA 0.452 4.792 4.340 -0.000 0.000 0.265 974 L C -1.513 175.364 176.870 0.013 0.000 1.089 974 L CA -2.358 52.493 54.840 0.018 0.000 0.802 974 L CB 0.581 42.650 42.059 0.018 0.000 1.180 974 L HN 0.691 nan 8.230 nan 0.000 0.454 975 P HA 0.148 nan 4.420 nan 0.000 0.274 975 P C -1.027 176.276 177.300 0.005 0.000 1.231 975 P CA -0.352 62.752 63.100 0.007 0.000 0.790 975 P CB 1.421 33.124 31.700 0.005 0.000 0.951 976 S N -0.140 115.562 115.700 0.004 0.000 2.557 976 S HA 0.210 4.680 4.470 -0.000 0.000 0.291 976 S C 0.253 174.853 174.600 -0.000 0.000 1.116 976 S CA -0.607 57.594 58.200 0.002 0.000 0.992 976 S CB 1.029 64.231 63.200 0.002 0.000 1.028 976 S HN 0.398 nan 8.310 nan 0.000 0.484 977 E N 2.234 122.433 120.200 -0.002 0.000 2.465 977 E HA 0.075 4.425 4.350 -0.000 0.000 0.191 977 E C 0.778 177.375 176.600 -0.005 0.000 1.053 977 E CA 0.034 56.433 56.400 -0.003 0.000 0.869 977 E CB 0.296 29.995 29.700 -0.003 0.000 0.977 977 E HN 0.694 nan 8.360 nan 0.000 0.483 978 E N -0.148 120.049 120.200 -0.006 0.000 2.274 978 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 978 E C 1.526 178.120 176.600 -0.011 0.000 0.996 978 E CA 0.577 56.972 56.400 -0.009 0.000 0.840 978 E CB 0.128 29.821 29.700 -0.012 0.000 0.772 978 E HN 0.398 nan 8.360 nan 0.000 0.491 979 G N 1.512 110.307 108.800 -0.008 0.000 2.458 979 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.237 979 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.237 979 G C 0.366 175.260 174.900 -0.010 0.000 1.113 979 G CA 0.802 45.897 45.100 -0.008 0.000 0.655 979 G HN 0.230 nan 8.290 nan 0.000 0.513 980 K N -0.108 120.283 120.400 -0.015 0.000 2.508 980 K HA 0.548 4.868 4.320 -0.000 0.000 0.260 980 K C -0.699 175.882 176.600 -0.031 0.000 0.949 980 K CA -1.085 55.189 56.287 -0.021 0.000 0.834 980 K CB 2.349 34.835 32.500 -0.024 0.000 1.365 980 K HN 0.105 nan 8.250 nan 0.000 0.437 981 K N 1.398 121.777 120.400 -0.035 0.000 2.414 981 K HA 0.171 4.491 4.320 -0.000 0.000 0.272 981 K C -0.187 176.348 176.600 -0.108 0.000 0.993 981 K CA -0.094 56.162 56.287 -0.051 0.000 0.964 981 K CB 0.376 32.852 32.500 -0.041 0.000 0.925 981 K HN 0.404 nan 8.250 nan 0.000 0.487 982 L N 3.932 125.066 121.223 -0.147 0.000 2.426 982 L HA 0.079 4.419 4.340 -0.000 0.000 0.271 982 L C 0.737 177.298 176.870 -0.515 0.000 1.169 982 L CA -0.025 54.654 54.840 -0.270 0.000 0.836 982 L CB 0.441 42.369 42.059 -0.218 0.000 1.112 982 L HN 0.728 nan 8.230 nan 0.000 0.465 983 E N 2.718 122.630 120.200 -0.480 0.000 2.266 983 E HA 0.258 4.608 4.350 -0.000 0.000 0.277 983 E C -0.991 175.204 176.600 -0.676 0.000 1.018 983 E CA -0.772 55.323 56.400 -0.507 0.000 0.840 983 E CB 1.134 30.710 29.700 -0.208 0.000 1.082 983 E HN 0.476 nan 8.360 nan 0.000 0.395 984 H N 3.402 122.418 119.070 -0.090 0.000 2.683 984 H HA 0.139 4.695 4.556 0.000 0.000 0.270 984 H C -0.052 175.328 175.328 0.085 0.000 1.201 984 H CA -0.758 55.249 56.048 -0.067 0.000 1.277 984 H CB 0.100 29.848 29.762 -0.023 0.000 1.400 984 H HN 0.552 nan 8.280 nan 0.000 0.504 985 F N 1.716 121.711 119.950 0.076 0.000 2.216 985 F HA -0.174 4.353 4.527 0.000 0.000 0.300 985 F C 2.715 178.544 175.800 0.048 0.000 1.085 985 F CA 1.509 59.535 58.000 0.043 0.000 1.326 985 F CB -0.823 38.192 39.000 0.025 0.000 1.027 985 F HN 0.423 nan 8.300 nan 0.000 0.497 986 T N -2.709 111.990 114.554 0.242 0.000 3.035 986 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 986 T C 1.887 176.651 174.700 0.108 0.000 1.109 986 T CA 0.641 62.827 62.100 0.143 0.000 1.119 986 T CB -0.286 68.641 68.868 0.097 0.000 0.900 986 T HN 0.166 nan 8.240 nan 0.000 0.503 987 K N 0.753 121.230 120.400 0.129 0.000 2.147 987 K HA 0.095 4.415 4.320 -0.000 0.000 0.205 987 K C 1.727 178.373 176.600 0.077 0.000 1.049 987 K CA 0.955 57.299 56.287 0.094 0.000 0.936 987 K CB -0.247 32.324 32.500 0.119 0.000 0.722 987 K HN 0.455 nan 8.250 nan 0.000 0.446 988 L N 0.486 121.762 121.223 0.089 0.000 2.592 988 L HA 0.080 4.420 4.340 -0.000 0.000 0.227 988 L C 0.517 177.410 176.870 0.039 0.000 1.127 988 L CA -0.128 54.748 54.840 0.059 0.000 0.884 988 L CB 0.021 42.115 42.059 0.058 0.000 1.065 988 L HN -0.023 nan 8.230 nan 0.000 0.457 989 R N 1.495 122.022 120.500 0.044 0.000 2.594 989 R HA 0.184 4.524 4.340 -0.000 0.000 0.272 989 R C -1.961 174.352 176.300 0.021 0.000 1.074 989 R CA -1.589 54.529 56.100 0.030 0.000 1.105 989 R CB -0.044 30.277 30.300 0.035 0.000 1.008 989 R HN -0.099 nan 8.270 nan 0.000 0.472 990 P HA -0.003 nan 4.420 nan 0.000 0.265 990 P C -1.034 176.272 177.300 0.011 0.000 1.193 990 P CA 0.242 63.348 63.100 0.010 0.000 0.765 990 P CB 0.587 32.291 31.700 0.006 0.000 0.823 991 K N 2.090 122.496 120.400 0.010 0.000 2.172 991 K HA 0.331 4.651 4.320 -0.000 0.000 0.276 991 K C 0.478 177.082 176.600 0.007 0.000 1.013 991 K CA -0.616 55.677 56.287 0.009 0.000 0.913 991 K CB 1.308 33.813 32.500 0.009 0.000 1.055 991 K HN 0.383 nan 8.250 nan 0.000 0.461 992 R N 2.745 123.248 120.500 0.006 0.000 2.294 992 R HA 0.199 4.539 4.340 -0.000 0.000 0.319 992 R C -0.771 175.532 176.300 0.004 0.000 0.984 992 R CA -0.641 55.462 56.100 0.005 0.000 0.861 992 R CB 0.643 30.946 30.300 0.005 0.000 1.104 992 R HN 0.549 nan 8.270 nan 0.000 0.451 993 N N 3.387 122.089 118.700 0.003 0.000 2.488 993 N HA 0.118 4.858 4.740 -0.000 0.000 0.274 993 N C -0.874 174.637 175.510 0.002 0.000 1.111 993 N CA -0.085 52.967 53.050 0.003 0.000 0.974 993 N CB 1.484 39.972 38.487 0.003 0.000 1.089 993 N HN 0.440 nan 8.380 nan 0.000 0.465 994 K N 1.307 121.708 120.400 0.002 0.000 2.098 994 K HA 0.267 4.587 4.320 -0.000 0.000 0.261 994 K C 1.149 177.750 176.600 0.001 0.000 0.987 994 K CA -0.577 55.711 56.287 0.002 0.000 0.916 994 K CB 1.333 33.834 32.500 0.001 0.000 1.039 994 K HN 0.253 nan 8.250 nan 0.000 0.455 995 K N 1.255 121.655 120.400 0.001 0.000 2.243 995 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 995 K C -0.077 176.523 176.600 0.001 0.000 1.051 995 K CA 0.966 57.254 56.287 0.001 0.000 0.970 995 K CB 0.365 32.866 32.500 0.001 0.000 0.755 995 K HN 0.622 nan 8.250 nan 0.000 0.465 996 Q N 0.630 120.430 119.800 0.001 0.000 2.315 996 Q HA 0.308 4.648 4.340 -0.000 0.000 0.273 996 Q C -0.857 175.143 176.000 0.000 0.000 1.053 996 Q CA -0.917 54.886 55.803 0.000 0.000 0.817 996 Q CB 1.579 30.317 28.738 0.000 0.000 1.326 996 Q HN -0.209 nan 8.270 nan 0.000 0.423 997 Q N 1.499 121.299 119.800 -0.000 0.000 2.368 997 Q HA 0.407 4.747 4.340 -0.000 0.000 0.237 997 Q C -2.044 173.956 176.000 -0.001 0.000 0.987 997 Q CA -1.564 54.239 55.803 -0.000 0.000 0.896 997 Q CB -0.100 28.638 28.738 -0.001 0.000 1.241 997 Q HN 0.486 nan 8.270 nan 0.000 0.485 998 P HA 0.098 nan 4.420 nan 0.000 0.269 998 P C 0.293 177.592 177.300 -0.001 0.000 1.209 998 P CA -0.013 63.087 63.100 -0.001 0.000 0.776 998 P CB 0.590 32.289 31.700 -0.001 0.000 0.876 999 T N -0.379 114.175 114.554 -0.001 0.000 2.668 999 T HA -0.069 4.281 4.350 -0.000 0.000 0.258 999 T C 0.604 175.303 174.700 -0.001 0.000 1.051 999 T CA 1.029 63.129 62.100 -0.001 0.000 1.155 999 T CB -0.213 68.655 68.868 -0.001 0.000 0.864 999 T HN 0.460 nan 8.240 nan 0.000 0.413 1000 Q N -1.036 118.763 119.800 -0.001 0.000 2.348 1000 Q HA 0.682 5.022 4.340 -0.000 0.000 0.271 1000 Q C 0.960 176.959 176.000 -0.002 0.000 1.067 1000 Q CA -0.519 55.283 55.803 -0.002 0.000 0.839 1000 Q CB 2.017 30.755 28.738 -0.001 0.000 1.354 1000 Q HN 0.275 nan 8.270 nan 0.000 0.447 1001 A N 1.429 124.247 122.820 -0.002 0.000 1.873 1001 A HA 0.073 4.393 4.320 -0.000 0.000 0.215 1001 A C 1.011 178.594 177.584 -0.002 0.000 1.186 1001 A CA 1.484 53.519 52.037 -0.003 0.000 0.616 1001 A CB -0.540 18.458 19.000 -0.004 0.000 0.823 1001 A HN 0.751 nan 8.150 nan 0.000 0.442 1002 A N 0.000 122.819 122.820 -0.002 0.000 2.254 1002 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1002 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1002 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 1002 A HN 0.000 nan 8.150 nan 0.000 0.486