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 3kf9_1_D DATA FIRST_RESID 2 DATA SEQUENCE RRWKKNFIAV SAANRFKKIS S 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.340 176.300 0.067 0.000 0.893 2 R CA 0.000 56.142 56.100 0.070 0.000 0.921 2 R CB 0.000 30.327 30.300 0.044 0.000 0.687 3 R N -0.013 120.503 120.500 0.026 0.000 2.115 3 R HA -0.044 4.295 4.340 -0.002 0.000 0.230 3 R C 1.232 177.471 176.300 -0.101 0.000 1.111 3 R CA 1.808 57.864 56.100 -0.074 0.000 0.976 3 R CB -0.044 30.155 30.300 -0.168 0.000 0.870 3 R HN 0.189 nan 8.270 nan 0.000 0.445 4 W N 0.879 122.202 121.300 0.039 0.000 2.408 4 W HA -0.114 4.545 4.660 -0.001 0.000 0.311 4 W C 2.385 178.960 176.519 0.093 0.000 1.190 4 W CA 0.593 57.967 57.345 0.049 0.000 1.321 4 W CB -0.081 29.390 29.460 0.020 0.000 1.143 4 W HN -0.098 nan 8.180 nan 0.000 0.501 5 K N 1.396 121.995 120.400 0.332 0.000 2.057 5 K HA -0.197 4.122 4.320 -0.002 0.000 0.207 5 K C 1.876 178.628 176.600 0.252 0.000 1.049 5 K CA 1.820 58.280 56.287 0.289 0.000 0.931 5 K CB -0.578 32.040 32.500 0.196 0.000 0.714 5 K HN 0.053 nan 8.250 nan 0.000 0.440 6 K N 0.175 120.668 120.400 0.156 0.000 2.032 6 K HA -0.183 4.136 4.320 -0.002 0.000 0.209 6 K C 1.562 178.215 176.600 0.087 0.000 1.048 6 K CA 1.831 58.174 56.287 0.094 0.000 0.927 6 K CB -0.257 32.272 32.500 0.048 0.000 0.712 6 K HN 0.074 nan 8.250 nan 0.000 0.441 7 N N 0.272 119.032 118.700 0.099 0.000 2.166 7 N HA -0.167 4.572 4.740 -0.002 0.000 0.186 7 N C 1.649 177.255 175.510 0.160 0.000 1.019 7 N CA 1.219 54.326 53.050 0.095 0.000 0.856 7 N CB -0.433 38.090 38.487 0.059 0.000 0.993 7 N HN 0.258 nan 8.380 nan 0.000 0.426 8 F N 1.876 121.892 119.950 0.110 0.000 2.113 8 F HA -0.008 4.518 4.527 -0.002 0.000 0.297 8 F C 2.119 177.956 175.800 0.062 0.000 1.103 8 F CA 0.902 58.962 58.000 0.101 0.000 1.248 8 F CB -0.483 38.585 39.000 0.113 0.000 0.999 8 F HN -0.112 nan 8.300 nan 0.000 0.475 9 I N 0.525 121.003 120.570 -0.155 0.000 2.163 9 I HA -0.337 3.832 4.170 -0.002 0.000 0.243 9 I C 2.744 178.746 176.117 -0.193 0.000 1.085 9 I CA 1.408 62.561 61.300 -0.246 0.000 1.347 9 I CB -1.077 36.898 38.000 -0.043 0.000 1.044 9 I HN 0.257 nan 8.210 nan 0.000 0.408 10 A N 0.319 123.091 122.820 -0.078 0.000 1.883 10 A HA -0.167 4.151 4.320 -0.002 0.000 0.217 10 A C 2.446 180.001 177.584 -0.050 0.000 1.186 10 A CA 1.944 53.961 52.037 -0.034 0.000 0.624 10 A CB -1.033 17.969 19.000 0.003 0.000 0.822 10 A HN 0.250 nan 8.150 nan 0.000 0.444 11 V N 0.002 119.872 119.914 -0.073 0.000 2.358 11 V HA -0.204 3.914 4.120 -0.002 0.000 0.246 11 V C 2.778 178.794 176.094 -0.130 0.000 1.047 11 V CA 2.306 64.571 62.300 -0.058 0.000 1.035 11 V CB -0.668 31.155 31.823 0.001 0.000 0.658 11 V HN 0.582 nan 8.190 nan 0.000 0.452 12 S N 0.336 115.842 115.700 -0.323 0.000 2.383 12 S HA -0.119 4.349 4.470 -0.002 0.000 0.227 12 S C 2.224 176.683 174.600 -0.235 0.000 1.026 12 S CA 1.228 59.216 58.200 -0.353 0.000 0.981 12 S CB -0.448 62.349 63.200 -0.671 0.000 0.818 12 S HN 0.643 nan 8.310 nan 0.000 0.472 13 A N 1.839 124.531 122.820 -0.212 0.000 1.908 13 A HA 0.057 4.376 4.320 -0.002 0.000 0.218 13 A C 2.380 179.894 177.584 -0.116 0.000 1.181 13 A CA 1.743 53.645 52.037 -0.226 0.000 0.627 13 A CB -1.131 17.805 19.000 -0.106 0.000 0.818 13 A HN 0.524 nan 8.150 nan 0.000 0.445 14 A N 0.079 122.944 122.820 0.075 0.000 1.933 14 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 14 A C 1.986 179.641 177.584 0.119 0.000 1.175 14 A CA 1.704 53.863 52.037 0.203 0.000 0.628 14 A CB -0.607 18.461 19.000 0.114 0.000 0.814 14 A HN 0.565 nan 8.150 nan 0.000 0.444 15 N N -0.168 118.542 118.700 0.015 0.000 2.084 15 N HA -0.135 4.603 4.740 -0.002 0.000 0.190 15 N C 1.905 177.402 175.510 -0.020 0.000 1.030 15 N CA 1.278 54.328 53.050 0.000 0.000 0.849 15 N CB -0.441 38.032 38.487 -0.023 0.000 1.012 15 N HN 0.467 nan 8.380 nan 0.000 0.423 16 R N 0.327 120.764 120.500 -0.104 0.000 2.097 16 R HA -0.133 4.205 4.340 -0.002 0.000 0.236 16 R C 2.218 178.453 176.300 -0.109 0.000 1.135 16 R CA 1.187 57.190 56.100 -0.161 0.000 0.934 16 R CB -0.903 29.219 30.300 -0.297 0.000 0.846 16 R HN 0.213 nan 8.270 nan 0.000 0.431 17 F N 1.539 121.474 119.950 -0.025 0.000 2.115 17 F HA -0.280 4.247 4.527 -0.001 0.000 0.300 17 F C 2.572 178.364 175.800 -0.014 0.000 1.092 17 F CA 1.583 59.572 58.000 -0.019 0.000 1.245 17 F CB -0.631 38.357 39.000 -0.020 0.000 0.995 17 F HN -0.037 nan 8.300 nan 0.000 0.481 18 K N 0.967 121.472 120.400 0.174 0.000 2.032 18 K HA -0.187 4.131 4.320 -0.002 0.000 0.209 18 K C 2.055 178.692 176.600 0.061 0.000 1.048 18 K CA 1.543 57.887 56.287 0.095 0.000 0.927 18 K CB -0.519 32.021 32.500 0.066 0.000 0.712 18 K HN 0.086 nan 8.250 nan 0.000 0.441 19 K N 0.072 120.495 120.400 0.038 0.000 2.103 19 K HA -0.126 4.192 4.320 -0.002 0.000 0.207 19 K C 2.084 178.697 176.600 0.022 0.000 1.048 19 K CA 1.641 57.939 56.287 0.018 0.000 0.930 19 K CB -0.192 32.305 32.500 -0.004 0.000 0.716 19 K HN 0.175 nan 8.250 nan 0.000 0.444 20 I N 0.674 121.265 120.570 0.034 0.000 2.163 20 I HA -0.277 3.892 4.170 -0.002 0.000 0.240 20 I C 2.366 178.513 176.117 0.050 0.000 1.081 20 I CA 1.461 62.788 61.300 0.044 0.000 1.353 20 I CB -0.377 37.668 38.000 0.076 0.000 1.054 20 I HN 0.211 nan 8.210 nan 0.000 0.407 21 S N -0.096 115.644 115.700 0.067 0.000 2.500 21 S HA -0.042 4.426 4.470 -0.002 0.000 0.239 21 S C 1.206 175.825 174.600 0.033 0.000 0.989 21 S CA 0.297 58.527 58.200 0.051 0.000 0.951 21 S CB -0.538 62.693 63.200 0.052 0.000 0.759 21 S HN 0.294 nan 8.310 nan 0.000 0.523 22 S N 0.000 115.718 115.700 0.030 0.000 2.498 22 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 22 S CA 0.000 58.212 58.200 0.021 0.000 1.107 22 S CB 0.000 63.211 63.200 0.018 0.000 0.593 22 S HN 0.000 nan 8.310 nan 0.000 0.517