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 3kz0_1_C DATA FIRST_RESID 1 DATA SEQUENCE RPEIWAAQEI RRIGDENNAY YAR 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.359 176.300 0.098 0.000 0.893 1 R CA 0.000 56.129 56.100 0.049 0.000 0.921 1 R CB 0.000 30.328 30.300 0.047 0.000 0.687 2 P HA -0.145 nan 4.420 nan 0.000 0.216 2 P C 0.754 178.170 177.300 0.193 0.000 1.153 2 P CA 1.645 64.829 63.100 0.139 0.000 0.848 2 P CB 0.368 32.115 31.700 0.079 0.000 0.787 3 E N -0.536 119.736 120.200 0.119 0.000 2.051 3 E HA -0.136 4.216 4.350 0.003 0.000 0.192 3 E C 2.004 178.662 176.600 0.095 0.000 0.991 3 E CA 0.923 57.379 56.400 0.093 0.000 0.799 3 E CB -0.493 29.242 29.700 0.058 0.000 0.748 3 E HN 0.159 nan 8.360 nan 0.000 0.449 4 I N 0.191 120.825 120.570 0.105 0.000 2.226 4 I HA -0.232 3.940 4.170 0.003 0.000 0.245 4 I C 2.251 178.442 176.117 0.124 0.000 1.100 4 I CA 1.150 62.506 61.300 0.093 0.000 1.374 4 I CB -1.194 36.861 38.000 0.091 0.000 1.057 4 I HN 0.332 nan 8.210 nan 0.000 0.413 5 W N 2.125 123.426 121.300 0.002 0.000 2.358 5 W HA -0.175 4.485 4.660 0.000 0.000 0.303 5 W C 2.682 179.202 176.519 0.002 0.000 1.208 5 W CA 2.472 59.818 57.345 0.001 0.000 1.274 5 W CB -0.191 29.270 29.460 0.001 0.000 1.138 5 W HN 0.134 nan 8.180 nan 0.000 0.515 6 A N 0.618 123.478 122.820 0.067 0.000 1.877 6 A HA -0.073 4.249 4.320 0.003 0.000 0.216 6 A C 2.120 179.605 177.584 -0.164 0.000 1.186 6 A CA 2.656 54.629 52.037 -0.107 0.000 0.620 6 A CB -1.571 17.458 19.000 0.049 0.000 0.822 6 A HN 0.399 nan 8.150 nan 0.000 0.443 7 A N -1.014 121.760 122.820 -0.077 0.000 1.908 7 A HA -0.257 4.065 4.320 0.003 0.000 0.218 7 A C 2.189 179.704 177.584 -0.115 0.000 1.181 7 A CA 1.912 53.906 52.037 -0.072 0.000 0.627 7 A CB -0.588 18.396 19.000 -0.027 0.000 0.818 7 A HN 0.652 nan 8.150 nan 0.000 0.445 8 Q N -1.238 118.472 119.800 -0.150 0.000 2.167 8 Q HA -0.196 4.145 4.340 0.003 0.000 0.202 8 Q C 2.023 177.879 176.000 -0.239 0.000 0.970 8 Q CA 1.568 57.274 55.803 -0.162 0.000 0.855 8 Q CB -0.040 28.619 28.738 -0.131 0.000 0.911 8 Q HN 0.704 nan 8.270 nan 0.000 0.438 9 E N 0.473 120.432 120.200 -0.402 0.000 2.047 9 E HA -0.141 4.210 4.350 0.003 0.000 0.191 9 E C 1.671 178.129 176.600 -0.237 0.000 0.987 9 E CA 1.193 57.343 56.400 -0.415 0.000 0.799 9 E CB -0.126 29.166 29.700 -0.680 0.000 0.752 9 E HN 0.395 nan 8.360 nan 0.000 0.449 10 I N 0.131 120.583 120.570 -0.196 0.000 2.226 10 I HA -0.247 3.925 4.170 0.003 0.000 0.245 10 I C 2.682 178.747 176.117 -0.086 0.000 1.100 10 I CA 1.121 62.351 61.300 -0.117 0.000 1.374 10 I CB -0.288 37.659 38.000 -0.089 0.000 1.057 10 I HN 0.098 nan 8.210 nan 0.000 0.413 11 R N 0.777 121.224 120.500 -0.088 0.000 2.096 11 R HA -0.151 4.191 4.340 0.003 0.000 0.235 11 R C 2.489 178.756 176.300 -0.055 0.000 1.127 11 R CA 1.236 57.300 56.100 -0.060 0.000 0.968 11 R CB 0.013 30.280 30.300 -0.055 0.000 0.861 11 R HN 0.190 nan 8.270 nan 0.000 0.440 12 R N 0.407 120.860 120.500 -0.079 0.000 2.073 12 R HA -0.031 4.311 4.340 0.003 0.000 0.229 12 R C 2.270 178.539 176.300 -0.051 0.000 1.120 12 R CA 1.199 57.260 56.100 -0.065 0.000 0.967 12 R CB -0.566 29.683 30.300 -0.084 0.000 0.862 12 R HN 0.351 nan 8.270 nan 0.000 0.436 13 I N -0.105 120.426 120.570 -0.065 0.000 2.315 13 I HA -0.120 4.051 4.170 0.003 0.000 0.248 13 I C 2.435 178.542 176.117 -0.016 0.000 1.117 13 I CA 1.337 62.610 61.300 -0.046 0.000 1.404 13 I CB -0.673 37.292 38.000 -0.058 0.000 1.071 13 I HN 0.207 nan 8.210 nan 0.000 0.419 14 G N 0.720 109.509 108.800 -0.018 0.000 2.421 14 G HA2 -0.230 3.731 3.960 0.003 0.000 0.216 14 G HA3 -0.230 3.731 3.960 0.003 0.000 0.216 14 G C 1.253 176.168 174.900 0.025 0.000 1.171 14 G CA 0.891 45.993 45.100 0.005 0.000 0.775 14 G HN 0.269 nan 8.290 nan 0.000 0.543 15 D N 0.079 120.486 120.400 0.011 0.000 2.144 15 D HA -0.069 4.573 4.640 0.003 0.000 0.200 15 D C 2.219 178.542 176.300 0.038 0.000 0.978 15 D CA 0.880 54.894 54.000 0.022 0.000 0.833 15 D CB -0.232 40.572 40.800 0.007 0.000 0.961 15 D HN 0.536 nan 8.370 nan 0.000 0.470 16 E N 0.806 121.021 120.200 0.025 0.000 2.058 16 E HA -0.196 4.156 4.350 0.003 0.000 0.194 16 E C 1.743 178.389 176.600 0.077 0.000 0.997 16 E CA 0.879 57.296 56.400 0.027 0.000 0.801 16 E CB 0.020 29.714 29.700 -0.011 0.000 0.746 16 E HN 0.200 nan 8.360 nan 0.000 0.450 17 N N 0.512 119.273 118.700 0.102 0.000 2.120 17 N HA -0.168 4.574 4.740 0.003 0.000 0.188 17 N C 1.790 177.496 175.510 0.327 0.000 1.024 17 N CA 1.278 54.470 53.050 0.237 0.000 0.852 17 N CB -0.355 38.264 38.487 0.220 0.000 1.003 17 N HN 0.200 nan 8.380 nan 0.000 0.424 18 N N 1.009 119.822 118.700 0.189 0.000 2.084 18 N HA -0.079 4.663 4.740 0.003 0.000 0.190 18 N C 1.656 177.254 175.510 0.147 0.000 1.030 18 N CA 1.461 54.607 53.050 0.159 0.000 0.849 18 N CB -0.158 38.379 38.487 0.083 0.000 1.012 18 N HN 0.184 nan 8.380 nan 0.000 0.423 19 A N -0.729 122.159 122.820 0.114 0.000 1.933 19 A HA -0.171 4.151 4.320 0.003 0.000 0.218 19 A C 2.130 179.765 177.584 0.086 0.000 1.175 19 A CA 1.291 53.377 52.037 0.082 0.000 0.628 19 A CB -1.131 17.907 19.000 0.064 0.000 0.814 19 A HN 0.581 nan 8.150 nan 0.000 0.444 20 Y N -0.928 119.349 120.300 -0.038 0.000 2.145 20 Y HA -0.220 4.332 4.550 0.003 0.000 0.286 20 Y C 1.947 177.706 175.900 -0.236 0.000 1.145 20 Y CA 1.854 59.849 58.100 -0.174 0.000 1.148 20 Y CB -0.441 37.847 38.460 -0.286 0.000 0.981 20 Y HN 0.392 nan 8.280 nan 0.000 0.507 21 Y N -0.803 119.471 120.300 -0.043 0.000 2.517 21 Y HA 0.202 4.754 4.550 0.002 0.000 0.281 21 Y C 2.333 178.175 175.900 -0.096 0.000 1.125 21 Y CA 0.409 58.433 58.100 -0.127 0.000 1.283 21 Y CB -0.476 37.976 38.460 -0.014 0.000 1.042 21 Y HN 0.176 nan 8.280 nan 0.000 0.547 22 A N 0.159 123.017 122.820 0.062 0.000 2.259 22 A HA -0.010 4.312 4.320 0.003 0.000 0.212 22 A C 0.695 178.271 177.584 -0.013 0.000 1.178 22 A CA 0.563 52.618 52.037 0.031 0.000 0.734 22 A CB -0.386 18.631 19.000 0.029 0.000 0.774 22 A HN 0.321 nan 8.150 nan 0.000 0.481 23 R N 0.000 120.463 120.500 -0.061 0.000 2.786 23 R HA 0.000 4.342 4.340 0.003 0.000 0.208 23 R CA 0.000 56.054 56.100 -0.076 0.000 0.921 23 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 23 R HN 0.000 nan 8.270 nan 0.000 0.535