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 1hnw_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 0.000 174.803 174.900 -0.162 0.000 0.946 2 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 3 K N -0.371 119.901 120.400 -0.213 0.000 2.374 3 K HA -0.119 4.201 4.320 0.000 0.000 0.202 3 K C 2.159 178.421 176.600 -0.563 0.000 1.044 3 K CA 1.610 57.677 56.287 -0.366 0.000 0.933 3 K CB -0.132 32.002 32.500 -0.610 0.000 0.745 3 K HN 0.469 nan 8.250 nan 0.000 0.474 4 G N 0.515 109.047 108.800 -0.446 0.000 2.603 4 G HA2 -0.133 3.827 3.960 0.000 0.000 0.214 4 G HA3 -0.133 3.827 3.960 0.000 0.000 0.214 4 G C 0.162 174.925 174.900 -0.229 0.000 1.140 4 G CA -0.213 44.643 45.100 -0.406 0.000 0.800 4 G HN 0.154 nan 8.290 nan 0.000 0.533 5 D N 1.366 121.661 120.400 -0.174 0.000 2.359 5 D HA 0.051 4.691 4.640 0.000 0.000 0.250 5 D C 1.291 177.519 176.300 -0.119 0.000 1.264 5 D CA -0.492 53.426 54.000 -0.137 0.000 0.911 5 D CB 0.416 41.137 40.800 -0.132 0.000 1.056 5 D HN 0.394 nan 8.370 nan 0.000 0.499 6 R N 2.964 123.405 120.500 -0.098 0.000 4.054 6 R HA 0.053 4.393 4.340 0.000 0.000 0.227 6 R C 0.217 176.444 176.300 -0.122 0.000 1.902 6 R CA -0.068 55.996 56.100 -0.060 0.000 1.590 6 R CB -0.357 29.936 30.300 -0.011 0.000 1.245 6 R HN 0.298 nan 8.270 nan 0.000 0.647 7 R N -0.976 119.377 120.500 -0.245 0.000 2.433 7 R HA 0.112 4.452 4.340 0.000 0.000 0.274 7 R C -1.253 174.652 176.300 -0.659 0.000 1.189 7 R CA -0.278 55.455 56.100 -0.611 0.000 1.307 7 R CB -0.038 29.764 30.300 -0.830 0.000 1.385 7 R HN 0.302 nan 8.270 nan 0.000 0.752 8 T N -3.370 111.052 114.554 -0.220 0.000 2.754 8 T HA 0.413 4.763 4.350 0.000 0.000 0.296 8 T C 0.479 175.204 174.700 0.042 0.000 1.205 8 T CA -0.982 61.082 62.100 -0.061 0.000 1.009 8 T CB 2.150 70.976 68.868 -0.070 0.000 1.368 8 T HN 0.065 nan 8.240 nan 0.000 0.509 9 R N 0.488 121.025 120.500 0.063 0.000 2.096 9 R HA 0.095 4.435 4.340 0.000 0.000 0.229 9 R C 2.603 178.932 176.300 0.048 0.000 1.134 9 R CA 1.960 58.100 56.100 0.067 0.000 0.917 9 R CB -0.888 29.447 30.300 0.058 0.000 0.832 9 R HN 0.744 nan 8.270 nan 0.000 0.430 10 R N -0.910 119.613 120.500 0.038 0.000 2.117 10 R HA -0.102 4.238 4.340 0.000 0.000 0.243 10 R C 2.270 178.618 176.300 0.081 0.000 1.143 10 R CA 1.503 57.636 56.100 0.054 0.000 0.968 10 R CB -0.771 29.546 30.300 0.029 0.000 0.863 10 R HN 0.501 nan 8.270 nan 0.000 0.444 11 G N 1.087 109.906 108.800 0.032 0.000 2.480 11 G HA2 -0.307 3.653 3.960 0.000 0.000 0.216 11 G HA3 -0.307 3.653 3.960 0.000 0.000 0.216 11 G C 1.264 176.227 174.900 0.105 0.000 1.200 11 G CA 0.885 46.010 45.100 0.040 0.000 0.782 11 G HN 0.153 nan 8.290 nan 0.000 0.554 12 K N 0.216 120.651 120.400 0.058 0.000 2.147 12 K HA 0.130 4.450 4.320 0.000 0.000 0.205 12 K C 2.401 178.982 176.600 -0.032 0.000 1.049 12 K CA 0.504 56.805 56.287 0.023 0.000 0.936 12 K CB -0.346 32.166 32.500 0.021 0.000 0.722 12 K HN 0.430 nan 8.250 nan 0.000 0.446 13 I N -1.452 119.117 120.570 -0.003 0.000 2.163 13 I HA -0.262 3.908 4.170 0.000 0.000 0.240 13 I C 1.996 178.116 176.117 0.005 0.000 1.081 13 I CA 1.131 62.408 61.300 -0.039 0.000 1.353 13 I CB -0.369 37.638 38.000 0.013 0.000 1.054 13 I HN 0.277 nan 8.210 nan 0.000 0.407 14 W N 2.253 123.512 121.300 -0.068 0.000 2.318 14 W HA -0.221 4.439 4.660 -0.000 0.000 0.313 14 W C 2.415 178.901 176.519 -0.054 0.000 1.221 14 W CA 1.588 58.902 57.345 -0.052 0.000 1.266 14 W CB -0.120 29.315 29.460 -0.042 0.000 1.150 14 W HN -0.074 nan 8.180 nan 0.000 0.496 15 R N -0.034 120.557 120.500 0.152 0.000 2.335 15 R HA 0.128 4.468 4.340 0.000 0.000 0.223 15 R C 1.121 177.362 176.300 -0.098 0.000 0.940 15 R CA 0.565 56.673 56.100 0.015 0.000 1.086 15 R CB -0.732 29.653 30.300 0.140 0.000 1.073 15 R HN 0.219 nan 8.270 nan 0.000 0.504 16 G N 2.408 111.120 108.800 -0.147 0.000 2.386 16 G HA2 -0.315 3.645 3.960 0.000 0.000 0.295 16 G HA3 -0.315 3.645 3.960 0.000 0.000 0.295 16 G C 0.108 174.885 174.900 -0.206 0.000 0.979 16 G CA 1.050 46.036 45.100 -0.189 0.000 1.193 16 G HN 0.455 nan 8.290 nan 0.000 0.508 17 T N -2.681 111.709 114.554 -0.273 0.000 2.778 17 T HA 0.784 5.134 4.350 0.000 0.000 0.293 17 T C -0.721 173.722 174.700 -0.428 0.000 1.144 17 T CA -1.127 60.836 62.100 -0.228 0.000 1.010 17 T CB 2.115 70.966 68.868 -0.029 0.000 1.325 17 T HN 0.534 nan 8.240 nan 0.000 0.515 18 Y N -1.384 118.944 120.300 0.046 0.000 2.576 18 Y HA 0.806 5.356 4.550 0.000 0.000 0.346 18 Y C 0.735 176.668 175.900 0.055 0.000 1.018 18 Y CA -0.340 57.790 58.100 0.049 0.000 1.050 18 Y CB 2.542 41.020 38.460 0.030 0.000 1.280 18 Y HN 1.280 nan 8.280 nan 0.000 0.474 19 G N 0.505 109.440 108.800 0.225 0.000 2.529 19 G HA2 0.112 4.072 3.960 0.000 0.000 0.238 19 G HA3 0.112 4.072 3.960 0.000 0.000 0.238 19 G C -0.250 174.686 174.900 0.060 0.000 1.207 19 G CA -0.696 44.488 45.100 0.140 0.000 0.928 19 G HN 0.487 nan 8.290 nan 0.000 0.495 20 K N -0.997 119.383 120.400 -0.034 0.000 2.148 20 K HA 0.038 4.358 4.320 0.000 0.000 0.204 20 K C 1.723 178.093 176.600 -0.384 0.000 1.050 20 K CA 1.437 57.567 56.287 -0.262 0.000 0.942 20 K CB -0.204 32.019 32.500 -0.461 0.000 0.724 20 K HN 0.470 nan 8.250 nan 0.000 0.446 21 Y N -0.415 119.913 120.300 0.046 0.000 2.523 21 Y HA 0.147 4.697 4.550 0.000 0.000 0.279 21 Y C 0.685 176.617 175.900 0.053 0.000 1.139 21 Y CA 0.110 58.234 58.100 0.041 0.000 1.296 21 Y CB 0.580 39.058 38.460 0.029 0.000 1.045 21 Y HN -0.139 nan 8.280 nan 0.000 0.538 22 R N 0.967 121.570 120.500 0.172 0.000 2.855 22 R HA 0.284 4.624 4.340 0.000 0.000 0.261 22 R C -3.350 173.095 176.300 0.242 0.000 1.826 22 R CA -1.762 54.444 56.100 0.176 0.000 1.435 22 R CB 0.875 31.252 30.300 0.127 0.000 1.383 22 R HN -0.074 nan 8.270 nan 0.000 0.583 23 P HA 0.155 nan 4.420 nan 0.000 0.272 23 P C 0.262 177.622 177.300 0.099 0.000 1.240 23 P CA -0.532 62.626 63.100 0.097 0.000 0.791 23 P CB 0.783 32.503 31.700 0.032 0.000 0.978 24 R N 0.823 121.282 120.500 -0.070 0.000 2.075 24 R HA 0.097 4.437 4.340 0.000 0.000 0.232 24 R C 0.503 176.748 176.300 -0.092 0.000 1.126 24 R CA 1.434 57.387 56.100 -0.245 0.000 0.963 24 R CB -0.529 29.585 30.300 -0.310 0.000 0.858 24 R HN 0.563 nan 8.270 nan 0.000 0.435 25 K N 0.000 120.372 120.400 -0.046 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 25 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543