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 2wdk_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 0.000 174.808 174.900 -0.154 0.000 0.946 2 G CA 0.000 45.031 45.100 -0.115 0.000 0.502 3 K N -0.516 119.737 120.400 -0.246 0.000 2.569 3 K HA 0.162 4.482 4.320 -0.000 0.000 0.193 3 K C 1.482 177.771 176.600 -0.518 0.000 1.026 3 K CA 0.743 56.804 56.287 -0.377 0.000 1.093 3 K CB 0.351 32.481 32.500 -0.616 0.000 0.849 3 K HN 0.546 nan 8.250 nan 0.000 0.509 4 G N -0.132 108.464 108.800 -0.339 0.000 3.314 4 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.230 4 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.230 4 G C 0.270 175.087 174.900 -0.139 0.000 1.058 4 G CA -0.253 44.682 45.100 -0.276 0.000 0.926 4 G HN 0.119 nan 8.290 nan 0.000 0.564 5 D N 1.347 121.669 120.400 -0.129 0.000 2.490 5 D HA 0.059 4.699 4.640 -0.000 0.000 0.255 5 D C 1.820 178.053 176.300 -0.112 0.000 1.248 5 D CA -0.133 53.803 54.000 -0.107 0.000 0.887 5 D CB -0.077 40.666 40.800 -0.096 0.000 0.978 5 D HN 0.244 nan 8.370 nan 0.000 0.491 6 R N -0.071 120.378 120.500 -0.084 0.000 2.373 6 R HA -0.300 4.040 4.340 -0.000 0.000 0.175 6 R C 0.941 177.142 176.300 -0.164 0.000 0.903 6 R CA 2.124 58.176 56.100 -0.081 0.000 0.256 6 R CB -0.831 29.424 30.300 -0.074 0.000 0.628 6 R HN 0.299 nan 8.270 nan 0.000 0.234 7 R N 1.985 122.292 120.500 -0.321 0.000 4.885 7 R HA -0.054 4.286 4.340 -0.000 0.000 0.170 7 R C 0.351 176.374 176.300 -0.461 0.000 2.294 7 R CA 0.966 56.622 56.100 -0.740 0.000 1.799 7 R CB -0.821 28.883 30.300 -0.994 0.000 1.269 7 R HN 0.513 nan 8.270 nan 0.000 0.786 8 T N -4.432 110.045 114.554 -0.128 0.000 2.612 8 T HA 0.297 4.647 4.350 -0.000 0.000 0.296 8 T C 0.514 175.254 174.700 0.067 0.000 1.148 8 T CA -1.040 61.082 62.100 0.036 0.000 1.077 8 T CB 1.441 70.306 68.868 -0.005 0.000 1.591 8 T HN 0.125 nan 8.240 nan 0.000 0.479 9 R N 0.557 121.087 120.500 0.051 0.000 2.029 9 R HA 0.357 4.697 4.340 -0.000 0.000 0.210 9 R C 2.511 178.820 176.300 0.014 0.000 1.272 9 R CA 1.365 57.483 56.100 0.031 0.000 0.998 9 R CB -1.052 29.264 30.300 0.027 0.000 0.823 9 R HN 0.699 nan 8.270 nan 0.000 0.481 10 R N 0.017 120.526 120.500 0.016 0.000 2.226 10 R HA -0.068 4.272 4.340 -0.000 0.000 0.246 10 R C 2.148 178.478 176.300 0.051 0.000 1.161 10 R CA 1.228 57.345 56.100 0.029 0.000 0.997 10 R CB -0.675 29.634 30.300 0.016 0.000 0.870 10 R HN 0.546 nan 8.270 nan 0.000 0.465 11 G N 1.251 110.064 108.800 0.022 0.000 2.414 11 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.215 11 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.215 11 G C 1.438 176.384 174.900 0.076 0.000 1.188 11 G CA 0.622 45.736 45.100 0.024 0.000 0.783 11 G HN 0.167 nan 8.290 nan 0.000 0.537 12 K N 0.053 120.471 120.400 0.031 0.000 2.296 12 K HA 0.243 4.563 4.320 -0.000 0.000 0.200 12 K C 2.376 178.967 176.600 -0.015 0.000 1.048 12 K CA 0.194 56.488 56.287 0.011 0.000 0.966 12 K CB -0.222 32.260 32.500 -0.030 0.000 0.754 12 K HN 0.398 nan 8.250 nan 0.000 0.466 13 I N -0.932 119.632 120.570 -0.010 0.000 2.179 13 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 13 I C 1.990 178.134 176.117 0.045 0.000 1.088 13 I CA 1.357 62.641 61.300 -0.027 0.000 1.357 13 I CB -0.383 37.619 38.000 0.004 0.000 1.051 13 I HN 0.322 nan 8.210 nan 0.000 0.409 14 W N 2.145 123.412 121.300 -0.055 0.000 2.333 14 W HA -0.250 4.410 4.660 -0.000 0.000 0.316 14 W C 2.765 179.266 176.519 -0.031 0.000 1.215 14 W CA 1.580 58.903 57.345 -0.037 0.000 1.278 14 W CB -0.216 29.225 29.460 -0.032 0.000 1.154 14 W HN -0.119 nan 8.180 nan 0.000 0.486 15 R N 0.043 120.649 120.500 0.177 0.000 2.080 15 R HA -0.017 4.323 4.340 -0.000 0.000 0.236 15 R C 1.941 178.166 176.300 -0.126 0.000 1.137 15 R CA 2.439 58.540 56.100 0.003 0.000 0.943 15 R CB -1.047 29.323 30.300 0.117 0.000 0.846 15 R HN 0.386 nan 8.270 nan 0.000 0.431 16 G N -1.745 107.014 108.800 -0.068 0.000 2.175 16 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.182 16 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.182 16 G C 0.156 175.066 174.900 0.017 0.000 1.003 16 G CA 0.271 45.335 45.100 -0.061 0.000 0.666 16 G HN 0.577 nan 8.290 nan 0.000 0.506 17 T N -1.740 112.828 114.554 0.023 0.000 2.922 17 T HA 0.773 5.123 4.350 -0.000 0.000 0.281 17 T C -0.507 174.252 174.700 0.098 0.000 1.005 17 T CA -0.844 61.340 62.100 0.140 0.000 0.982 17 T CB 2.182 71.114 68.868 0.106 0.000 1.158 17 T HN 0.314 nan 8.240 nan 0.000 0.566 18 Y N -1.143 119.177 120.300 0.033 0.000 2.485 18 Y HA 0.763 5.313 4.550 -0.000 0.000 0.345 18 Y C 0.702 176.636 175.900 0.056 0.000 0.998 18 Y CA -0.489 57.638 58.100 0.044 0.000 1.059 18 Y CB 2.449 40.929 38.460 0.033 0.000 1.234 18 Y HN 1.249 nan 8.280 nan 0.000 0.461 19 G N 0.735 109.662 108.800 0.213 0.000 2.634 19 G HA2 0.181 4.141 3.960 -0.000 0.000 0.309 19 G HA3 0.181 4.141 3.960 -0.000 0.000 0.309 19 G C -0.208 174.799 174.900 0.178 0.000 1.299 19 G CA -0.891 44.316 45.100 0.179 0.000 0.798 19 G HN 0.498 nan 8.290 nan 0.000 0.490 20 K N -1.224 119.290 120.400 0.189 0.000 2.362 20 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 20 K C 0.725 177.324 176.600 -0.002 0.000 1.045 20 K CA 1.689 58.036 56.287 0.099 0.000 0.936 20 K CB -0.213 32.349 32.500 0.103 0.000 0.747 20 K HN 0.448 nan 8.250 nan 0.000 0.467 21 Y N -0.631 119.685 120.300 0.026 0.000 2.531 21 Y HA 0.264 4.814 4.550 0.000 0.000 0.249 21 Y C 0.245 176.148 175.900 0.005 0.000 1.168 21 Y CA -0.304 57.804 58.100 0.014 0.000 1.226 21 Y CB 0.853 39.318 38.460 0.008 0.000 1.177 21 Y HN -0.114 nan 8.280 nan 0.000 0.527 22 R N 0.907 121.490 120.500 0.139 0.000 2.734 22 R HA 0.276 4.616 4.340 -0.000 0.000 0.242 22 R C -3.203 173.174 176.300 0.128 0.000 1.617 22 R CA -1.599 54.541 56.100 0.067 0.000 1.572 22 R CB 0.556 30.829 30.300 -0.045 0.000 1.477 22 R HN -0.060 nan 8.270 nan 0.000 0.707 23 P HA -0.081 nan 4.420 nan 0.000 0.266 23 P C -0.654 176.768 177.300 0.204 0.000 1.186 23 P CA 0.292 63.465 63.100 0.122 0.000 0.767 23 P CB 0.499 32.236 31.700 0.062 0.000 0.820 24 R N 3.125 123.725 120.500 0.167 0.000 3.235 24 R HA 0.171 4.511 4.340 -0.000 0.000 0.232 24 R C 0.197 176.528 176.300 0.053 0.000 1.475 24 R CA -0.261 55.910 56.100 0.118 0.000 1.405 24 R CB -0.317 29.956 30.300 -0.044 0.000 1.266 24 R HN 0.506 nan 8.270 nan 0.000 0.650 25 K N -0.165 120.284 120.400 0.082 0.000 1.004 25 K HA -0.305 4.015 4.320 -0.000 0.000 0.819 25 K C -1.068 175.550 176.600 0.030 0.000 2.144 25 K CA 1.379 57.694 56.287 0.047 0.000 1.464 25 K CB -0.131 32.382 32.500 0.022 0.000 2.730 25 K HN 0.506 nan 8.250 nan 0.000 0.209 26 K N 0.000 120.412 120.400 0.020 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