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 3pys_1_U 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 0.000 174.822 174.900 -0.129 0.000 0.946 2 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 3 K N 0.214 120.495 120.400 -0.199 0.000 2.487 3 K HA 0.237 4.557 4.320 -0.000 0.000 0.192 3 K C 1.642 177.900 176.600 -0.570 0.000 1.027 3 K CA 0.769 56.863 56.287 -0.322 0.000 1.054 3 K CB 0.741 33.014 32.500 -0.379 0.000 0.824 3 K HN 0.553 nan 8.250 nan 0.000 0.510 4 G N 0.291 108.848 108.800 -0.404 0.000 3.738 4 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.241 4 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.241 4 G C -0.765 173.998 174.900 -0.228 0.000 1.068 4 G CA -0.420 44.431 45.100 -0.415 0.000 0.899 4 G HN 0.102 nan 8.290 nan 0.000 0.519 5 D N 0.645 120.939 120.400 -0.176 0.000 2.450 5 D HA 0.169 4.809 4.640 -0.000 0.000 0.247 5 D C 1.235 177.457 176.300 -0.130 0.000 1.162 5 D CA 0.166 54.084 54.000 -0.136 0.000 0.879 5 D CB 1.060 41.785 40.800 -0.124 0.000 1.163 5 D HN 0.036 nan 8.370 nan 0.000 0.472 6 R N 2.517 122.946 120.500 -0.117 0.000 2.340 6 R HA 0.091 4.431 4.340 -0.000 0.000 0.215 6 R C -0.094 176.111 176.300 -0.159 0.000 1.017 6 R CA 0.385 56.425 56.100 -0.099 0.000 1.111 6 R CB 0.125 30.386 30.300 -0.065 0.000 1.049 6 R HN 0.372 nan 8.270 nan 0.000 0.490 7 R N -0.328 120.020 120.500 -0.254 0.000 2.568 7 R HA 0.094 4.434 4.340 -0.000 0.000 0.232 7 R C -1.224 174.713 176.300 -0.606 0.000 1.412 7 R CA -0.180 55.589 56.100 -0.552 0.000 1.492 7 R CB 1.281 31.246 30.300 -0.558 0.000 1.441 7 R HN 0.107 nan 8.270 nan 0.000 0.768 8 T N -3.465 110.894 114.554 -0.325 0.000 2.841 8 T HA 0.358 4.708 4.350 -0.000 0.000 0.296 8 T C 0.675 175.368 174.700 -0.011 0.000 1.166 8 T CA -1.100 60.909 62.100 -0.151 0.000 1.007 8 T CB 2.512 71.322 68.868 -0.097 0.000 1.253 8 T HN 0.126 nan 8.240 nan 0.000 0.511 9 R N 1.125 121.655 120.500 0.049 0.000 2.205 9 R HA -0.048 4.292 4.340 -0.000 0.000 0.221 9 R C 1.956 178.301 176.300 0.075 0.000 1.101 9 R CA 1.953 58.105 56.100 0.087 0.000 0.869 9 R CB -0.701 29.644 30.300 0.074 0.000 0.815 9 R HN 0.714 nan 8.270 nan 0.000 0.434 10 R N -0.019 120.513 120.500 0.055 0.000 2.346 10 R HA 0.106 4.446 4.340 -0.000 0.000 0.199 10 R C 1.932 178.272 176.300 0.066 0.000 1.015 10 R CA 0.510 56.648 56.100 0.064 0.000 1.058 10 R CB -0.210 30.123 30.300 0.055 0.000 0.921 10 R HN 0.592 nan 8.270 nan 0.000 0.475 11 G N 1.197 110.017 108.800 0.032 0.000 2.402 11 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 11 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 11 G C 1.315 176.268 174.900 0.087 0.000 1.162 11 G CA 0.560 45.669 45.100 0.014 0.000 0.777 11 G HN 0.175 nan 8.290 nan 0.000 0.539 12 K N -0.450 119.998 120.400 0.080 0.000 2.314 12 K HA 0.223 4.543 4.320 -0.000 0.000 0.198 12 K C 1.994 178.620 176.600 0.043 0.000 1.045 12 K CA -0.082 56.249 56.287 0.074 0.000 0.988 12 K CB -0.062 32.478 32.500 0.067 0.000 0.783 12 K HN 0.173 nan 8.250 nan 0.000 0.484 13 I N -0.488 120.119 120.570 0.062 0.000 2.850 13 I HA -0.191 3.979 4.170 -0.000 0.000 0.266 13 I C 1.501 177.663 176.117 0.076 0.000 1.257 13 I CA 0.988 62.307 61.300 0.031 0.000 1.465 13 I CB -0.320 37.716 38.000 0.060 0.000 1.091 13 I HN 0.311 nan 8.210 nan 0.000 0.467 14 W N 0.536 121.803 121.300 -0.055 0.000 2.808 14 W HA 0.088 4.748 4.660 -0.000 0.000 0.266 14 W C 1.998 178.487 176.519 -0.050 0.000 1.247 14 W CA 0.078 57.395 57.345 -0.046 0.000 1.440 14 W CB 0.257 29.696 29.460 -0.035 0.000 1.040 14 W HN -0.181 nan 8.180 nan 0.000 0.606 15 R N 0.125 120.741 120.500 0.194 0.000 2.359 15 R HA 0.260 4.600 4.340 -0.000 0.000 0.231 15 R C 1.419 177.669 176.300 -0.084 0.000 0.913 15 R CA 0.628 56.768 56.100 0.066 0.000 1.075 15 R CB 0.052 30.488 30.300 0.227 0.000 1.087 15 R HN 0.228 nan 8.270 nan 0.000 0.515 16 G N 1.289 110.005 108.800 -0.141 0.000 2.179 16 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 16 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 16 G C 0.431 175.219 174.900 -0.186 0.000 0.977 16 G CA 0.789 45.786 45.100 -0.172 0.000 0.641 16 G HN 0.487 nan 8.290 nan 0.000 0.533 17 T N -3.852 110.611 114.554 -0.151 0.000 2.919 17 T HA 0.765 5.115 4.350 -0.000 0.000 0.282 17 T C 0.788 175.360 174.700 -0.213 0.000 1.020 17 T CA -0.086 61.935 62.100 -0.133 0.000 0.994 17 T CB 2.016 70.880 68.868 -0.007 0.000 1.180 17 T HN 0.143 nan 8.240 nan 0.000 0.566 18 Y N 0.229 120.557 120.300 0.047 0.000 2.583 18 Y HA 0.515 5.065 4.550 -0.000 0.000 0.270 18 Y C 1.964 177.911 175.900 0.077 0.000 1.113 18 Y CA 0.481 58.614 58.100 0.055 0.000 1.307 18 Y CB -0.306 38.178 38.460 0.041 0.000 1.369 18 Y HN 1.252 nan 8.280 nan 0.000 0.506 19 G N 0.944 109.895 108.800 0.251 0.000 2.693 19 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.226 19 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.226 19 G C 0.586 175.589 174.900 0.172 0.000 1.354 19 G CA 0.303 45.517 45.100 0.190 0.000 0.873 19 G HN 0.364 nan 8.290 nan 0.000 0.562 20 K N -1.053 119.451 120.400 0.174 0.000 2.025 20 K HA 0.005 4.325 4.320 -0.000 0.000 0.207 20 K C 1.626 178.226 176.600 -0.000 0.000 1.049 20 K CA 1.755 58.066 56.287 0.040 0.000 0.933 20 K CB -0.193 32.264 32.500 -0.071 0.000 0.714 20 K HN 0.496 nan 8.250 nan 0.000 0.438 21 Y N 1.139 121.469 120.300 0.049 0.000 2.685 21 Y HA 0.139 4.689 4.550 -0.000 0.000 0.365 21 Y C -0.216 175.722 175.900 0.065 0.000 1.113 21 Y CA -0.069 58.059 58.100 0.046 0.000 1.470 21 Y CB -0.171 38.314 38.460 0.041 0.000 1.361 21 Y HN 0.063 nan 8.280 nan 0.000 0.490 22 R N 0.317 120.916 120.500 0.165 0.000 2.560 22 R HA 0.372 4.712 4.340 -0.000 0.000 0.267 22 R C -3.463 172.874 176.300 0.061 0.000 1.150 22 R CA -1.978 54.219 56.100 0.161 0.000 0.997 22 R CB 0.834 31.304 30.300 0.283 0.000 1.250 22 R HN -0.240 nan 8.270 nan 0.000 0.433 23 P HA 0.150 nan 4.420 nan 0.000 0.257 23 P C -0.624 176.559 177.300 -0.196 0.000 1.227 23 P CA -0.181 62.879 63.100 -0.067 0.000 0.981 23 P CB 0.515 32.189 31.700 -0.043 0.000 1.044 24 R N 3.130 123.512 120.500 -0.196 0.000 2.542 24 R HA 0.469 4.809 4.340 -0.000 0.000 0.227 24 R C 0.522 176.707 176.300 -0.193 0.000 1.257 24 R CA -0.109 55.819 56.100 -0.287 0.000 1.053 24 R CB 0.519 30.715 30.300 -0.174 0.000 1.463 24 R HN 0.202 nan 8.270 nan 0.000 0.550 25 K N 0.000 120.307 120.400 -0.156 0.000 2.780 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 25 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 25 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543