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 2xqd_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 0.000 174.785 174.900 -0.191 0.000 0.946 2 G CA 0.000 45.018 45.100 -0.136 0.000 0.502 3 K N 0.262 120.495 120.400 -0.278 0.000 2.519 3 K HA 0.060 4.380 4.320 -0.000 0.000 0.196 3 K C 1.925 178.111 176.600 -0.689 0.000 1.041 3 K CA 0.978 56.987 56.287 -0.463 0.000 0.954 3 K CB 0.052 32.115 32.500 -0.728 0.000 0.774 3 K HN 0.391 nan 8.250 nan 0.000 0.480 4 G N 0.389 108.889 108.800 -0.501 0.000 2.921 4 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.213 4 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.213 4 G C -0.063 174.690 174.900 -0.245 0.000 1.143 4 G CA -0.264 44.566 45.100 -0.450 0.000 0.764 4 G HN 0.096 nan 8.290 nan 0.000 0.542 5 D N 0.631 120.914 120.400 -0.195 0.000 2.352 5 D HA 0.202 4.842 4.640 -0.000 0.000 0.245 5 D C 1.391 177.618 176.300 -0.123 0.000 1.224 5 D CA -0.255 53.656 54.000 -0.147 0.000 0.879 5 D CB 0.848 41.563 40.800 -0.143 0.000 1.057 5 D HN 0.103 nan 8.370 nan 0.000 0.491 6 R N 2.250 122.692 120.500 -0.097 0.000 2.148 6 R HA -0.024 4.316 4.340 -0.000 0.000 0.227 6 R C 1.049 177.289 176.300 -0.100 0.000 1.103 6 R CA 0.824 56.894 56.100 -0.050 0.000 0.983 6 R CB 0.183 30.477 30.300 -0.010 0.000 0.874 6 R HN 0.236 nan 8.270 nan 0.000 0.451 7 R N 1.262 121.610 120.500 -0.252 0.000 3.907 7 R HA 0.044 4.384 4.340 -0.000 0.000 0.241 7 R C -0.289 175.644 176.300 -0.613 0.000 1.784 7 R CA 0.252 55.955 56.100 -0.662 0.000 1.509 7 R CB 0.014 29.812 30.300 -0.837 0.000 1.275 7 R HN 0.174 nan 8.270 nan 0.000 0.642 8 T N -4.296 110.128 114.554 -0.217 0.000 2.868 8 T HA 0.274 4.624 4.350 -0.000 0.000 0.306 8 T C 0.612 175.329 174.700 0.029 0.000 1.224 8 T CA -1.181 60.867 62.100 -0.087 0.000 1.012 8 T CB 2.251 71.064 68.868 -0.093 0.000 1.221 8 T HN 0.048 nan 8.240 nan 0.000 0.499 9 R N 1.332 121.869 120.500 0.061 0.000 2.132 9 R HA -0.058 4.282 4.340 -0.000 0.000 0.233 9 R C 2.331 178.658 176.300 0.044 0.000 1.125 9 R CA 2.109 58.250 56.100 0.069 0.000 0.914 9 R CB -0.825 29.512 30.300 0.061 0.000 0.845 9 R HN 0.756 nan 8.270 nan 0.000 0.431 10 R N -0.753 119.764 120.500 0.029 0.000 2.132 10 R HA -0.145 4.195 4.340 -0.000 0.000 0.233 10 R C 2.346 178.679 176.300 0.054 0.000 1.125 10 R CA 1.959 58.080 56.100 0.035 0.000 0.914 10 R CB -1.284 29.020 30.300 0.007 0.000 0.845 10 R HN 0.583 nan 8.270 nan 0.000 0.431 11 G N 1.356 110.159 108.800 0.006 0.000 2.597 11 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.222 11 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.222 11 G C 1.412 176.373 174.900 0.102 0.000 1.135 11 G CA 1.558 46.664 45.100 0.011 0.000 0.759 11 G HN 0.206 nan 8.290 nan 0.000 0.595 12 K N 0.440 120.878 120.400 0.063 0.000 1.987 12 K HA -0.034 4.286 4.320 -0.000 0.000 0.216 12 K C 2.501 179.111 176.600 0.018 0.000 1.051 12 K CA 1.268 57.583 56.287 0.046 0.000 0.942 12 K CB -0.663 31.860 32.500 0.039 0.000 0.722 12 K HN 0.434 nan 8.250 nan 0.000 0.444 13 I N -0.995 119.581 120.570 0.010 0.000 2.068 13 I HA -0.339 3.831 4.170 -0.000 0.000 0.238 13 I C 2.177 178.321 176.117 0.045 0.000 1.046 13 I CA 1.958 63.248 61.300 -0.017 0.000 1.306 13 I CB -0.554 37.457 38.000 0.020 0.000 1.023 13 I HN 0.403 nan 8.210 nan 0.000 0.399 14 W N 1.880 123.142 121.300 -0.062 0.000 2.290 14 W HA -0.294 4.366 4.660 -0.000 0.000 0.311 14 W C 2.711 179.200 176.519 -0.049 0.000 1.238 14 W CA 1.869 59.185 57.345 -0.048 0.000 1.255 14 W CB -0.195 29.242 29.460 -0.037 0.000 1.145 14 W HN -0.037 nan 8.180 nan 0.000 0.506 15 R N -0.213 120.473 120.500 0.309 0.000 2.276 15 R HA 0.094 4.434 4.340 -0.000 0.000 0.203 15 R C 1.246 177.502 176.300 -0.073 0.000 1.017 15 R CA 0.852 57.029 56.100 0.128 0.000 1.010 15 R CB -0.566 29.893 30.300 0.265 0.000 0.900 15 R HN 0.234 nan 8.270 nan 0.000 0.469 16 G N 1.368 110.109 108.800 -0.099 0.000 2.289 16 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.280 16 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.280 16 G C -0.089 174.718 174.900 -0.155 0.000 1.089 16 G CA 0.599 45.608 45.100 -0.153 0.000 0.939 16 G HN 0.496 nan 8.290 nan 0.000 0.499 17 T N -3.137 111.296 114.554 -0.201 0.000 2.787 17 T HA 0.776 5.126 4.350 -0.000 0.000 0.297 17 T C -0.574 173.950 174.700 -0.293 0.000 1.221 17 T CA -1.026 60.983 62.100 -0.151 0.000 1.006 17 T CB 2.191 71.062 68.868 0.005 0.000 1.328 17 T HN 0.604 nan 8.240 nan 0.000 0.509 18 Y N -1.021 119.306 120.300 0.046 0.000 2.659 18 Y HA 0.880 5.430 4.550 0.000 0.000 0.333 18 Y C 0.939 176.871 175.900 0.053 0.000 1.064 18 Y CA -0.102 58.027 58.100 0.048 0.000 1.141 18 Y CB 2.247 40.725 38.460 0.030 0.000 1.316 18 Y HN 1.306 nan 8.280 nan 0.000 0.509 19 G N -0.043 108.897 108.800 0.233 0.000 2.348 19 G HA2 0.161 4.121 3.960 -0.000 0.000 0.296 19 G HA3 0.161 4.121 3.960 -0.000 0.000 0.296 19 G C -0.489 174.448 174.900 0.061 0.000 1.258 19 G CA -0.432 44.749 45.100 0.134 0.000 0.868 19 G HN 0.595 nan 8.290 nan 0.000 0.488 20 K N -0.985 119.377 120.400 -0.063 0.000 2.288 20 K HA 0.058 4.378 4.320 -0.000 0.000 0.201 20 K C 1.328 177.752 176.600 -0.294 0.000 1.048 20 K CA 1.422 57.576 56.287 -0.222 0.000 0.956 20 K CB -0.197 32.086 32.500 -0.362 0.000 0.746 20 K HN 0.473 nan 8.250 nan 0.000 0.461 21 Y N 0.847 121.176 120.300 0.047 0.000 2.544 21 Y HA 0.136 4.686 4.550 0.000 0.000 0.286 21 Y C 0.966 176.896 175.900 0.049 0.000 1.141 21 Y CA 0.082 58.205 58.100 0.039 0.000 1.299 21 Y CB 0.505 38.983 38.460 0.029 0.000 1.030 21 Y HN -0.020 nan 8.280 nan 0.000 0.543 22 R N 0.785 121.386 120.500 0.168 0.000 2.818 22 R HA 0.257 4.597 4.340 -0.000 0.000 0.258 22 R C -3.291 173.135 176.300 0.210 0.000 1.797 22 R CA -1.770 54.429 56.100 0.164 0.000 1.532 22 R CB 0.633 31.013 30.300 0.133 0.000 1.413 22 R HN -0.120 nan 8.270 nan 0.000 0.622 23 P HA -0.039 nan 4.420 nan 0.000 0.261 23 P C -0.247 177.116 177.300 0.105 0.000 1.183 23 P CA 0.162 63.313 63.100 0.086 0.000 0.761 23 P CB 0.406 32.126 31.700 0.033 0.000 0.785 24 R N 3.358 123.846 120.500 -0.021 0.000 2.514 24 R HA -0.010 4.330 4.340 -0.000 0.000 0.216 24 R C 0.088 176.265 176.300 -0.205 0.000 1.295 24 R CA 0.549 56.436 56.100 -0.355 0.000 1.246 24 R CB -0.668 29.227 30.300 -0.675 0.000 1.057 24 R HN 0.431 nan 8.270 nan 0.000 0.490 25 K N 0.000 120.364 120.400 -0.060 0.000 2.780 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 25 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 25 K CB 0.000 32.467 32.500 -0.056 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543