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 3io9_1_B DATA FIRST_RESID 53 DATA SEQUENCE RPEIWIAQEY RRIGDEFNAY 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 53 R HA 0.000 nan 4.340 nan 0.000 0.208 53 R C 0.000 176.365 176.300 0.109 0.000 0.893 53 R CA 0.000 56.141 56.100 0.068 0.000 0.921 53 R CB 0.000 30.339 30.300 0.064 0.000 0.687 54 P HA -0.199 nan 4.420 nan 0.000 0.216 54 P C 0.612 178.036 177.300 0.206 0.000 1.150 54 P CA 1.101 64.290 63.100 0.149 0.000 0.843 54 P CB 0.310 32.066 31.700 0.094 0.000 0.787 55 E N -0.362 119.923 120.200 0.141 0.000 2.107 55 E HA -0.127 4.221 4.350 -0.002 0.000 0.191 55 E C 1.964 178.638 176.600 0.124 0.000 0.982 55 E CA 0.739 57.214 56.400 0.126 0.000 0.809 55 E CB -0.420 29.331 29.700 0.084 0.000 0.756 55 E HN 0.138 nan 8.360 nan 0.000 0.459 56 I N 0.031 120.674 120.570 0.122 0.000 2.179 56 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 56 I C 2.265 178.459 176.117 0.130 0.000 1.088 56 I CA 1.328 62.692 61.300 0.108 0.000 1.357 56 I CB -0.479 37.581 38.000 0.099 0.000 1.051 56 I HN 0.372 nan 8.210 nan 0.000 0.409 57 W N 1.964 123.283 121.300 0.031 0.000 2.338 57 W HA -0.210 4.450 4.660 0.001 0.000 0.304 57 W C 2.246 178.784 176.519 0.030 0.000 1.212 57 W CA 1.723 59.083 57.345 0.025 0.000 1.264 57 W CB -0.253 29.214 29.460 0.012 0.000 1.142 57 W HN 0.016 nan 8.180 nan 0.000 0.512 58 I N 0.525 121.133 120.570 0.062 0.000 2.142 58 I HA -0.303 3.866 4.170 -0.002 0.000 0.240 58 I C 2.702 178.786 176.117 -0.055 0.000 1.078 58 I CA 1.562 62.794 61.300 -0.114 0.000 1.343 58 I CB -1.334 36.735 38.000 0.115 0.000 1.046 58 I HN 0.051 nan 8.210 nan 0.000 0.405 59 A N 0.544 123.413 122.820 0.082 0.000 1.884 59 A HA -0.334 3.985 4.320 -0.002 0.000 0.219 59 A C 2.283 179.876 177.584 0.014 0.000 1.197 59 A CA 2.197 54.294 52.037 0.100 0.000 0.637 59 A CB -0.945 18.080 19.000 0.041 0.000 0.827 59 A HN 0.533 nan 8.150 nan 0.000 0.450 60 Q N -1.355 118.391 119.800 -0.090 0.000 2.096 60 Q HA -0.255 4.084 4.340 -0.002 0.000 0.204 60 Q C 2.132 178.007 176.000 -0.208 0.000 0.982 60 Q CA 1.698 57.422 55.803 -0.132 0.000 0.850 60 Q CB -0.199 28.450 28.738 -0.148 0.000 0.901 60 Q HN 0.736 nan 8.270 nan 0.000 0.422 61 E N 0.247 120.194 120.200 -0.421 0.000 2.051 61 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 61 E C 1.525 177.989 176.600 -0.226 0.000 0.991 61 E CA 1.283 57.408 56.400 -0.458 0.000 0.799 61 E CB -0.298 28.888 29.700 -0.857 0.000 0.748 61 E HN 0.413 nan 8.360 nan 0.000 0.449 62 Y N 0.381 120.547 120.300 -0.224 0.000 2.069 62 Y HA -0.285 4.262 4.550 -0.004 0.000 0.278 62 Y C 2.514 178.358 175.900 -0.093 0.000 1.175 62 Y CA 1.947 59.964 58.100 -0.138 0.000 1.134 62 Y CB -0.062 38.329 38.460 -0.115 0.000 0.965 62 Y HN 0.008 nan 8.280 nan 0.000 0.498 63 R N -0.459 120.093 120.500 0.087 0.000 2.075 63 R HA -0.158 4.181 4.340 -0.002 0.000 0.232 63 R C 2.375 178.694 176.300 0.032 0.000 1.126 63 R CA 1.310 57.434 56.100 0.041 0.000 0.963 63 R CB -0.342 29.966 30.300 0.014 0.000 0.858 63 R HN 0.312 nan 8.270 nan 0.000 0.435 64 R N 1.131 121.632 120.500 0.001 0.000 2.080 64 R HA -0.134 4.205 4.340 -0.002 0.000 0.236 64 R C 2.152 178.479 176.300 0.044 0.000 1.137 64 R CA 1.606 57.710 56.100 0.006 0.000 0.943 64 R CB -0.240 30.042 30.300 -0.031 0.000 0.846 64 R HN 0.152 nan 8.270 nan 0.000 0.431 65 I N 0.010 120.601 120.570 0.035 0.000 2.163 65 I HA -0.145 4.023 4.170 -0.002 0.000 0.240 65 I C 2.565 178.775 176.117 0.156 0.000 1.081 65 I CA 1.367 62.719 61.300 0.087 0.000 1.353 65 I CB -0.784 37.223 38.000 0.010 0.000 1.054 65 I HN 0.417 nan 8.210 nan 0.000 0.407 66 G N 0.818 109.680 108.800 0.102 0.000 2.529 66 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.219 66 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.219 66 G C 1.267 176.265 174.900 0.163 0.000 1.177 66 G CA 1.485 46.655 45.100 0.116 0.000 0.773 66 G HN 0.313 nan 8.290 nan 0.000 0.573 67 D N -0.052 120.422 120.400 0.122 0.000 2.219 67 D HA -0.054 4.584 4.640 -0.002 0.000 0.205 67 D C 2.260 178.641 176.300 0.137 0.000 0.970 67 D CA 0.942 55.009 54.000 0.112 0.000 0.851 67 D CB -0.210 40.632 40.800 0.070 0.000 0.943 67 D HN 0.615 nan 8.370 nan 0.000 0.488 68 E N -0.161 120.131 120.200 0.154 0.000 2.072 68 E HA -0.174 4.174 4.350 -0.002 0.000 0.191 68 E C 1.752 178.443 176.600 0.150 0.000 0.985 68 E CA 0.670 57.149 56.400 0.131 0.000 0.801 68 E CB -0.147 29.625 29.700 0.118 0.000 0.750 68 E HN 0.147 nan 8.360 nan 0.000 0.452 69 F N 1.347 121.367 119.950 0.117 0.000 2.186 69 F HA -0.084 4.442 4.527 -0.002 0.000 0.299 69 F C 2.278 178.256 175.800 0.297 0.000 1.090 69 F CA 1.472 59.604 58.000 0.219 0.000 1.307 69 F CB -0.498 38.602 39.000 0.167 0.000 1.019 69 F HN 0.116 nan 8.300 nan 0.000 0.489 70 N N 0.183 119.082 118.700 0.332 0.000 2.058 70 N HA -0.178 4.560 4.740 -0.002 0.000 0.191 70 N C 1.933 177.559 175.510 0.194 0.000 1.037 70 N CA 1.588 54.778 53.050 0.234 0.000 0.848 70 N CB -0.409 38.167 38.487 0.149 0.000 1.021 70 N HN 0.176 nan 8.380 nan 0.000 0.422 71 A N -0.645 122.263 122.820 0.147 0.000 1.908 71 A HA -0.198 4.120 4.320 -0.002 0.000 0.218 71 A C 2.165 179.792 177.584 0.072 0.000 1.181 71 A CA 1.475 53.567 52.037 0.090 0.000 0.627 71 A CB -1.223 17.817 19.000 0.067 0.000 0.818 71 A HN 0.597 nan 8.150 nan 0.000 0.445 72 Y N -1.336 118.929 120.300 -0.059 0.000 2.224 72 Y HA -0.226 4.323 4.550 -0.002 0.000 0.289 72 Y C 1.904 177.665 175.900 -0.231 0.000 1.146 72 Y CA 1.992 59.971 58.100 -0.201 0.000 1.182 72 Y CB -0.277 37.952 38.460 -0.385 0.000 0.983 72 Y HN 0.393 nan 8.280 nan 0.000 0.524 73 Y N -1.374 118.905 120.300 -0.036 0.000 2.497 73 Y HA 0.227 4.775 4.550 -0.003 0.000 0.265 73 Y C 2.340 178.201 175.900 -0.065 0.000 1.111 73 Y CA 0.373 58.429 58.100 -0.074 0.000 1.288 73 Y CB -0.238 38.269 38.460 0.078 0.000 1.082 73 Y HN 0.166 nan 8.280 nan 0.000 0.536 74 A N 0.432 123.310 122.820 0.096 0.000 1.930 74 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 74 A C 1.614 179.185 177.584 -0.021 0.000 1.175 74 A CA 0.618 52.680 52.037 0.042 0.000 0.627 74 A CB -0.327 18.701 19.000 0.047 0.000 0.815 74 A HN 0.295 nan 8.150 nan 0.000 0.443 75 R N 0.000 120.453 120.500 -0.079 0.000 2.786 75 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 75 R CA 0.000 56.038 56.100 -0.104 0.000 0.921 75 R CB 0.000 30.231 30.300 -0.114 0.000 0.687 75 R HN 0.000 nan 8.270 nan 0.000 0.535