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 1j5e_1_V DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.801 174.900 -0.165 0.000 0.946 2 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 3 K N -0.167 120.110 120.400 -0.205 0.000 2.366 3 K HA -0.113 4.207 4.320 0.000 0.000 0.202 3 K C 2.138 178.406 176.600 -0.553 0.000 1.045 3 K CA 1.552 57.641 56.287 -0.329 0.000 0.934 3 K CB -0.170 32.043 32.500 -0.478 0.000 0.746 3 K HN 0.444 nan 8.250 nan 0.000 0.470 4 G N 0.528 109.052 108.800 -0.460 0.000 2.662 4 G HA2 -0.129 3.831 3.960 0.000 0.000 0.212 4 G HA3 -0.129 3.831 3.960 0.000 0.000 0.212 4 G C 0.163 174.913 174.900 -0.250 0.000 1.141 4 G CA -0.243 44.593 45.100 -0.440 0.000 0.797 4 G HN 0.149 nan 8.290 nan 0.000 0.531 5 D N 1.217 121.504 120.400 -0.189 0.000 2.348 5 D HA 0.036 4.676 4.640 0.000 0.000 0.259 5 D C 1.882 178.100 176.300 -0.138 0.000 1.296 5 D CA -0.398 53.511 54.000 -0.153 0.000 0.931 5 D CB 0.620 41.332 40.800 -0.148 0.000 1.067 5 D HN 0.418 nan 8.370 nan 0.000 0.503 6 R N 3.274 123.706 120.500 -0.113 0.000 2.341 6 R HA -0.115 4.225 4.340 0.000 0.000 0.213 6 R C 0.761 176.984 176.300 -0.129 0.000 1.082 6 R CA 0.835 56.893 56.100 -0.071 0.000 1.017 6 R CB -0.090 30.194 30.300 -0.026 0.000 0.860 6 R HN 0.250 nan 8.270 nan 0.000 0.473 7 R N 0.647 120.980 120.500 -0.278 0.000 3.220 7 R HA 0.231 4.571 4.340 0.000 0.000 0.324 7 R C -1.189 174.592 176.300 -0.865 0.000 1.283 7 R CA -0.362 55.334 56.100 -0.674 0.000 1.387 7 R CB 0.691 30.544 30.300 -0.745 0.000 1.413 7 R HN 0.210 nan 8.270 nan 0.000 0.610 8 T N -3.168 111.170 114.554 -0.360 0.000 2.762 8 T HA 0.310 4.660 4.350 0.000 0.000 0.301 8 T C 0.440 175.153 174.700 0.021 0.000 1.299 8 T CA -1.086 60.928 62.100 -0.143 0.000 1.005 8 T CB 1.923 70.722 68.868 -0.115 0.000 1.377 8 T HN 0.124 nan 8.240 nan 0.000 0.504 9 R N 0.547 121.086 120.500 0.065 0.000 2.088 9 R HA 0.058 4.398 4.340 0.000 0.000 0.232 9 R C 2.562 178.889 176.300 0.045 0.000 1.136 9 R CA 1.920 58.063 56.100 0.072 0.000 0.926 9 R CB -0.702 29.636 30.300 0.064 0.000 0.837 9 R HN 0.716 nan 8.270 nan 0.000 0.429 10 R N -1.037 119.483 120.500 0.033 0.000 2.083 10 R HA -0.084 4.256 4.340 0.000 0.000 0.237 10 R C 2.332 178.673 176.300 0.070 0.000 1.137 10 R CA 1.475 57.604 56.100 0.047 0.000 0.951 10 R CB -0.838 29.477 30.300 0.024 0.000 0.851 10 R HN 0.496 nan 8.270 nan 0.000 0.434 11 G N 1.109 109.917 108.800 0.014 0.000 2.475 11 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 11 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 11 G C 1.400 176.350 174.900 0.083 0.000 1.125 11 G CA 0.900 46.009 45.100 0.014 0.000 0.755 11 G HN 0.167 nan 8.290 nan 0.000 0.565 12 K N 0.126 120.557 120.400 0.052 0.000 2.067 12 K HA 0.241 4.561 4.320 0.000 0.000 0.203 12 K C 2.439 179.031 176.600 -0.014 0.000 1.048 12 K CA 0.355 56.656 56.287 0.023 0.000 0.954 12 K CB -0.370 32.139 32.500 0.015 0.000 0.737 12 K HN 0.358 nan 8.250 nan 0.000 0.444 13 I N -0.940 119.630 120.570 -0.001 0.000 2.163 13 I HA -0.290 3.880 4.170 0.000 0.000 0.243 13 I C 2.024 178.157 176.117 0.027 0.000 1.085 13 I CA 1.385 62.671 61.300 -0.024 0.000 1.347 13 I CB -0.330 37.680 38.000 0.017 0.000 1.044 13 I HN 0.294 nan 8.210 nan 0.000 0.408 14 W N 1.970 123.231 121.300 -0.065 0.000 2.335 14 W HA -0.174 4.486 4.660 -0.000 0.000 0.311 14 W C 2.495 178.982 176.519 -0.053 0.000 1.213 14 W CA 1.384 58.699 57.345 -0.050 0.000 1.274 14 W CB -0.078 29.357 29.460 -0.041 0.000 1.148 14 W HN -0.116 nan 8.180 nan 0.000 0.498 15 R N 0.054 120.691 120.500 0.229 0.000 2.319 15 R HA 0.111 4.451 4.340 0.000 0.000 0.204 15 R C 1.081 177.343 176.300 -0.064 0.000 0.954 15 R CA 0.580 56.734 56.100 0.090 0.000 1.066 15 R CB -0.730 29.681 30.300 0.185 0.000 0.991 15 R HN 0.209 nan 8.270 nan 0.000 0.486 16 G N 2.140 110.870 108.800 -0.117 0.000 2.386 16 G HA2 -0.310 3.650 3.960 0.000 0.000 0.295 16 G HA3 -0.310 3.650 3.960 0.000 0.000 0.295 16 G C 0.033 174.828 174.900 -0.175 0.000 0.979 16 G CA 0.947 45.950 45.100 -0.161 0.000 1.193 16 G HN 0.455 nan 8.290 nan 0.000 0.508 17 T N -2.626 111.772 114.554 -0.259 0.000 2.754 17 T HA 0.773 5.123 4.350 0.000 0.000 0.296 17 T C -0.765 173.647 174.700 -0.479 0.000 1.205 17 T CA -1.122 60.840 62.100 -0.230 0.000 1.009 17 T CB 2.068 70.916 68.868 -0.033 0.000 1.368 17 T HN 0.581 nan 8.240 nan 0.000 0.509 18 Y N -1.263 119.066 120.300 0.049 0.000 2.545 18 Y HA 0.797 5.347 4.550 0.000 0.000 0.348 18 Y C 0.715 176.649 175.900 0.056 0.000 1.002 18 Y CA -0.238 57.892 58.100 0.050 0.000 1.039 18 Y CB 2.637 41.115 38.460 0.031 0.000 1.271 18 Y HN 1.320 nan 8.280 nan 0.000 0.467 19 G N 0.578 109.512 108.800 0.223 0.000 2.348 19 G HA2 0.100 4.060 3.960 0.000 0.000 0.296 19 G HA3 0.100 4.060 3.960 0.000 0.000 0.296 19 G C -0.470 174.472 174.900 0.069 0.000 1.258 19 G CA -0.824 44.361 45.100 0.141 0.000 0.868 19 G HN 0.510 nan 8.290 nan 0.000 0.488 20 K N -1.055 119.331 120.400 -0.024 0.000 2.442 20 K HA -0.002 4.319 4.320 0.000 0.000 0.199 20 K C 1.140 177.480 176.600 -0.434 0.000 1.044 20 K CA 1.587 57.724 56.287 -0.249 0.000 0.941 20 K CB -0.214 32.050 32.500 -0.393 0.000 0.759 20 K HN 0.482 nan 8.250 nan 0.000 0.472 21 Y N -0.919 119.408 120.300 0.045 0.000 2.449 21 Y HA 0.222 4.772 4.550 0.000 0.000 0.254 21 Y C 0.619 176.547 175.900 0.046 0.000 1.140 21 Y CA -0.229 57.893 58.100 0.037 0.000 1.272 21 Y CB 0.884 39.359 38.460 0.025 0.000 1.114 21 Y HN -0.151 nan 8.280 nan 0.000 0.525 22 R N 0.933 121.535 120.500 0.169 0.000 2.837 22 R HA 0.267 4.607 4.340 0.000 0.000 0.245 22 R C -3.354 173.094 176.300 0.247 0.000 1.712 22 R CA -1.597 54.599 56.100 0.161 0.000 1.539 22 R CB 0.659 31.011 30.300 0.086 0.000 1.490 22 R HN -0.049 nan 8.270 nan 0.000 0.667 23 P HA 0.127 nan 4.420 nan 0.000 0.272 23 P C 0.361 177.744 177.300 0.137 0.000 1.240 23 P CA -0.473 62.704 63.100 0.129 0.000 0.791 23 P CB 0.729 32.454 31.700 0.041 0.000 0.978 24 R N 0.855 121.339 120.500 -0.027 0.000 2.120 24 R HA 0.024 4.364 4.340 0.000 0.000 0.234 24 R C 0.391 176.655 176.300 -0.060 0.000 1.123 24 R CA 1.429 57.422 56.100 -0.179 0.000 0.975 24 R CB -0.604 29.535 30.300 -0.269 0.000 0.866 24 R HN 0.583 nan 8.270 nan 0.000 0.446 25 K N 0.000 120.386 120.400 -0.023 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 25 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543