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 2wrq_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRKK 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 0.000 174.837 174.900 -0.105 0.000 0.946 2 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 3 K N 0.766 121.082 120.400 -0.140 0.000 2.795 3 K HA 0.206 4.526 4.320 -0.000 0.000 0.223 3 K C 1.221 177.626 176.600 -0.324 0.000 0.965 3 K CA 0.786 56.956 56.287 -0.194 0.000 1.092 3 K CB -0.201 32.141 32.500 -0.264 0.000 0.900 3 K HN 0.569 nan 8.250 nan 0.000 0.483 4 G N -0.365 108.302 108.800 -0.220 0.000 3.601 4 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.192 4 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.192 4 G C -0.331 174.490 174.900 -0.130 0.000 1.184 4 G CA -0.398 44.574 45.100 -0.214 0.000 0.891 4 G HN 0.137 nan 8.290 nan 0.000 0.706 5 D N 1.763 122.094 120.400 -0.115 0.000 2.598 5 D HA 0.096 4.736 4.640 -0.000 0.000 0.231 5 D C 1.652 177.879 176.300 -0.123 0.000 1.127 5 D CA -0.109 53.825 54.000 -0.111 0.000 1.126 5 D CB 0.199 40.941 40.800 -0.097 0.000 1.124 5 D HN 0.309 nan 8.370 nan 0.000 0.485 6 R N 0.883 121.316 120.500 -0.112 0.000 2.350 6 R HA -0.180 4.160 4.340 -0.000 0.000 0.246 6 R C 1.329 177.507 176.300 -0.203 0.000 1.182 6 R CA 0.924 56.964 56.100 -0.101 0.000 1.030 6 R CB -0.043 30.216 30.300 -0.068 0.000 0.861 6 R HN 0.296 nan 8.270 nan 0.000 0.483 7 R N 0.535 120.832 120.500 -0.340 0.000 2.317 7 R HA 0.040 4.380 4.340 -0.000 0.000 0.208 7 R C 0.779 176.744 176.300 -0.558 0.000 0.914 7 R CA 0.627 56.254 56.100 -0.788 0.000 1.060 7 R CB 0.346 30.168 30.300 -0.796 0.000 1.015 7 R HN 0.215 nan 8.270 nan 0.000 0.498 8 T N -2.539 111.894 114.554 -0.202 0.000 2.919 8 T HA 0.325 4.675 4.350 -0.000 0.000 0.282 8 T C 0.974 175.693 174.700 0.031 0.000 1.020 8 T CA -0.945 61.130 62.100 -0.041 0.000 0.994 8 T CB 2.351 71.199 68.868 -0.032 0.000 1.180 8 T HN -0.132 nan 8.240 nan 0.000 0.566 9 R N 0.629 121.166 120.500 0.061 0.000 2.107 9 R HA 0.052 4.392 4.340 -0.000 0.000 0.223 9 R C 2.539 178.866 176.300 0.045 0.000 1.138 9 R CA 1.716 57.858 56.100 0.070 0.000 0.900 9 R CB -1.026 29.313 30.300 0.064 0.000 0.814 9 R HN 0.772 nan 8.270 nan 0.000 0.437 10 R N -0.640 119.882 120.500 0.037 0.000 2.222 10 R HA -0.231 4.109 4.340 -0.000 0.000 0.235 10 R C 2.282 178.620 176.300 0.062 0.000 1.112 10 R CA 2.005 58.131 56.100 0.044 0.000 0.897 10 R CB -1.591 28.727 30.300 0.030 0.000 0.882 10 R HN 0.582 nan 8.270 nan 0.000 0.429 11 G N 1.389 110.208 108.800 0.031 0.000 2.679 11 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.222 11 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.222 11 G C 1.415 176.365 174.900 0.084 0.000 1.164 11 G CA 1.791 46.911 45.100 0.034 0.000 0.769 11 G HN 0.218 nan 8.290 nan 0.000 0.610 12 K N 0.488 120.918 120.400 0.050 0.000 2.001 12 K HA -0.028 4.292 4.320 -0.000 0.000 0.214 12 K C 2.536 179.153 176.600 0.028 0.000 1.050 12 K CA 1.259 57.574 56.287 0.046 0.000 0.934 12 K CB -0.691 31.840 32.500 0.051 0.000 0.718 12 K HN 0.498 nan 8.250 nan 0.000 0.443 13 I N -1.138 119.438 120.570 0.011 0.000 2.068 13 I HA -0.347 3.823 4.170 -0.000 0.000 0.238 13 I C 2.124 178.253 176.117 0.021 0.000 1.046 13 I CA 1.893 63.176 61.300 -0.029 0.000 1.306 13 I CB -0.579 37.417 38.000 -0.008 0.000 1.023 13 I HN 0.335 nan 8.210 nan 0.000 0.399 14 W N 1.932 123.196 121.300 -0.060 0.000 2.289 14 W HA -0.337 4.323 4.660 0.000 0.000 0.331 14 W C 2.952 179.443 176.519 -0.047 0.000 1.283 14 W CA 2.446 59.763 57.345 -0.048 0.000 1.252 14 W CB -0.398 29.039 29.460 -0.038 0.000 1.153 14 W HN -0.033 nan 8.180 nan 0.000 0.467 15 R N -0.083 120.604 120.500 0.311 0.000 2.170 15 R HA -0.061 4.279 4.340 -0.000 0.000 0.242 15 R C 1.008 177.281 176.300 -0.046 0.000 1.145 15 R CA 1.613 57.814 56.100 0.168 0.000 0.984 15 R CB -0.806 29.609 30.300 0.192 0.000 0.869 15 R HN 0.359 nan 8.270 nan 0.000 0.455 16 G N 0.227 108.983 108.800 -0.073 0.000 2.600 16 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.251 16 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.251 16 G C -0.476 174.365 174.900 -0.098 0.000 1.142 16 G CA 0.053 45.079 45.100 -0.125 0.000 0.994 16 G HN 0.521 nan 8.290 nan 0.000 0.511 17 T N -2.759 111.722 114.554 -0.122 0.000 2.983 17 T HA 0.531 4.881 4.350 -0.000 0.000 0.357 17 T C -0.573 174.093 174.700 -0.055 0.000 1.830 17 T CA -1.035 61.023 62.100 -0.069 0.000 1.080 17 T CB 1.196 70.086 68.868 0.037 0.000 1.675 17 T HN 0.832 nan 8.240 nan 0.000 0.497 18 Y N 0.191 120.515 120.300 0.039 0.000 2.480 18 Y HA 0.899 5.449 4.550 -0.000 0.000 0.323 18 Y C 1.304 177.240 175.900 0.060 0.000 1.267 18 Y CA 0.343 58.473 58.100 0.050 0.000 1.336 18 Y CB 1.033 39.516 38.460 0.037 0.000 1.361 18 Y HN 1.222 nan 8.280 nan 0.000 0.518 19 G N -0.144 108.808 108.800 0.254 0.000 3.046 19 G HA2 0.132 4.092 3.960 -0.000 0.000 0.137 19 G HA3 0.132 4.092 3.960 -0.000 0.000 0.137 19 G C 0.137 175.116 174.900 0.131 0.000 1.207 19 G CA -0.349 44.858 45.100 0.179 0.000 1.218 19 G HN 0.480 nan 8.290 nan 0.000 0.625 20 K N -0.956 119.526 120.400 0.135 0.000 2.128 20 K HA 0.171 4.491 4.320 -0.000 0.000 0.202 20 K C 1.682 178.220 176.600 -0.104 0.000 1.050 20 K CA 0.694 56.964 56.287 -0.029 0.000 0.966 20 K CB -0.126 32.291 32.500 -0.138 0.000 0.759 20 K HN 0.360 nan 8.250 nan 0.000 0.454 21 Y N 0.734 121.062 120.300 0.046 0.000 2.553 21 Y HA 0.149 4.699 4.550 -0.000 0.000 0.303 21 Y C 0.180 176.117 175.900 0.061 0.000 1.194 21 Y CA 0.247 58.373 58.100 0.044 0.000 1.305 21 Y CB 0.266 38.749 38.460 0.037 0.000 1.045 21 Y HN -0.041 nan 8.280 nan 0.000 0.514 22 R N 0.561 121.174 120.500 0.188 0.000 3.107 22 R HA 0.275 4.615 4.340 -0.000 0.000 0.251 22 R C -3.380 173.021 176.300 0.169 0.000 1.818 22 R CA -1.680 54.538 56.100 0.197 0.000 1.228 22 R CB 0.887 31.336 30.300 0.248 0.000 1.459 22 R HN -0.130 nan 8.270 nan 0.000 0.520 23 P HA 0.064 nan 4.420 nan 0.000 0.271 23 P C -0.831 176.405 177.300 -0.106 0.000 1.216 23 P CA -0.207 62.891 63.100 -0.005 0.000 0.771 23 P CB 0.591 32.281 31.700 -0.017 0.000 0.864 24 R N 3.468 123.828 120.500 -0.233 0.000 3.710 24 R HA 0.072 4.412 4.340 -0.000 0.000 0.201 24 R C 0.385 176.483 176.300 -0.336 0.000 1.641 24 R CA 0.003 55.782 56.100 -0.536 0.000 1.390 24 R CB -0.787 29.226 30.300 -0.478 0.000 1.341 24 R HN 0.451 nan 8.270 nan 0.000 0.728 25 K N -0.211 120.042 120.400 -0.245 0.000 1.662 25 K HA -0.360 3.960 4.320 -0.000 0.000 0.637 25 K C -0.918 175.626 176.600 -0.094 0.000 1.779 25 K CA 1.900 58.110 56.287 -0.128 0.000 1.097 25 K CB -0.154 32.272 32.500 -0.123 0.000 1.876 25 K HN 0.485 nan 8.250 nan 0.000 0.629 26 K N 0.000 120.362 120.400 -0.063 0.000 0.000 26 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 26 K CA 0.000 nan 56.287 nan 0.000 0.000 26 K CB 0.000 nan 32.500 nan 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000