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 3pyq_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 0.000 174.813 174.900 -0.145 0.000 0.946 2 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 3 K N 0.919 121.192 120.400 -0.212 0.000 2.555 3 K HA 0.131 4.451 4.320 -0.000 0.000 0.193 3 K C 1.857 178.170 176.600 -0.478 0.000 1.032 3 K CA 0.841 56.938 56.287 -0.316 0.000 1.004 3 K CB 0.623 32.861 32.500 -0.437 0.000 0.804 3 K HN 0.484 nan 8.250 nan 0.000 0.496 4 G N 0.399 108.992 108.800 -0.346 0.000 2.944 4 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.223 4 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.223 4 G C -0.520 174.286 174.900 -0.157 0.000 1.071 4 G CA -0.385 44.522 45.100 -0.321 0.000 0.806 4 G HN 0.132 nan 8.290 nan 0.000 0.538 5 D N 0.532 120.854 120.400 -0.130 0.000 2.434 5 D HA 0.151 4.791 4.640 -0.000 0.000 0.252 5 D C 1.168 177.418 176.300 -0.084 0.000 1.185 5 D CA 0.127 54.066 54.000 -0.102 0.000 0.886 5 D CB 1.074 41.809 40.800 -0.108 0.000 1.148 5 D HN 0.063 nan 8.370 nan 0.000 0.483 6 R N 2.550 123.007 120.500 -0.072 0.000 2.340 6 R HA 0.093 4.433 4.340 -0.000 0.000 0.215 6 R C -0.045 176.184 176.300 -0.118 0.000 1.017 6 R CA 0.356 56.425 56.100 -0.052 0.000 1.111 6 R CB 0.102 30.389 30.300 -0.022 0.000 1.049 6 R HN 0.339 nan 8.270 nan 0.000 0.490 7 R N -0.391 119.983 120.500 -0.210 0.000 2.499 7 R HA 0.091 4.431 4.340 -0.000 0.000 0.252 7 R C -1.153 174.832 176.300 -0.526 0.000 1.309 7 R CA -0.129 55.685 56.100 -0.476 0.000 1.425 7 R CB 1.250 31.252 30.300 -0.497 0.000 1.392 7 R HN 0.159 nan 8.270 nan 0.000 0.766 8 T N -3.773 110.616 114.554 -0.276 0.000 2.787 8 T HA 0.349 4.699 4.350 -0.000 0.000 0.297 8 T C 0.636 175.314 174.700 -0.035 0.000 1.221 8 T CA -1.046 60.966 62.100 -0.147 0.000 1.006 8 T CB 2.409 71.218 68.868 -0.099 0.000 1.328 8 T HN 0.073 nan 8.240 nan 0.000 0.509 9 R N 0.867 121.373 120.500 0.010 0.000 2.147 9 R HA 0.022 4.362 4.340 -0.000 0.000 0.225 9 R C 2.228 178.539 176.300 0.018 0.000 1.120 9 R CA 1.913 58.034 56.100 0.035 0.000 0.891 9 R CB -0.709 29.612 30.300 0.035 0.000 0.822 9 R HN 0.707 nan 8.270 nan 0.000 0.433 10 R N -0.109 120.398 120.500 0.013 0.000 2.328 10 R HA 0.010 4.350 4.340 -0.000 0.000 0.207 10 R C 2.102 178.430 176.300 0.047 0.000 1.056 10 R CA 0.716 56.832 56.100 0.027 0.000 1.016 10 R CB -0.368 29.943 30.300 0.019 0.000 0.872 10 R HN 0.582 nan 8.270 nan 0.000 0.471 11 G N 1.356 110.165 108.800 0.014 0.000 2.418 11 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 11 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 11 G C 1.333 176.282 174.900 0.081 0.000 1.158 11 G CA 0.684 45.795 45.100 0.019 0.000 0.771 11 G HN 0.194 nan 8.290 nan 0.000 0.545 12 K N -0.624 119.800 120.400 0.040 0.000 2.284 12 K HA 0.265 4.585 4.320 -0.000 0.000 0.198 12 K C 2.136 178.715 176.600 -0.035 0.000 1.048 12 K CA -0.117 56.178 56.287 0.015 0.000 0.987 12 K CB -0.049 32.445 32.500 -0.010 0.000 0.800 12 K HN 0.183 nan 8.250 nan 0.000 0.486 13 I N -0.381 120.176 120.570 -0.021 0.000 2.286 13 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 13 I C 1.882 178.012 176.117 0.021 0.000 1.115 13 I CA 1.130 62.400 61.300 -0.050 0.000 1.392 13 I CB -0.323 37.670 38.000 -0.012 0.000 1.065 13 I HN 0.314 nan 8.210 nan 0.000 0.418 14 W N 1.530 122.784 121.300 -0.077 0.000 2.476 14 W HA -0.085 4.575 4.660 -0.000 0.000 0.281 14 W C 2.252 178.739 176.519 -0.054 0.000 1.230 14 W CA 0.990 58.301 57.345 -0.057 0.000 1.287 14 W CB -0.035 29.398 29.460 -0.045 0.000 1.108 14 W HN -0.092 nan 8.180 nan 0.000 0.567 15 R N 0.194 120.697 120.500 0.005 0.000 2.313 15 R HA 0.164 4.504 4.340 -0.000 0.000 0.199 15 R C 1.568 177.745 176.300 -0.206 0.000 0.958 15 R CA 0.747 56.737 56.100 -0.184 0.000 1.047 15 R CB -0.500 29.831 30.300 0.052 0.000 0.955 15 R HN 0.275 nan 8.270 nan 0.000 0.481 16 G N 1.746 110.432 108.800 -0.190 0.000 2.153 16 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.252 16 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.252 16 G C 0.316 175.126 174.900 -0.150 0.000 0.994 16 G CA 0.810 45.803 45.100 -0.178 0.000 0.698 16 G HN 0.492 nan 8.290 nan 0.000 0.521 17 T N -4.227 110.235 114.554 -0.154 0.000 2.841 17 T HA 0.807 5.157 4.350 -0.000 0.000 0.276 17 T C 0.685 175.247 174.700 -0.230 0.000 1.003 17 T CA -0.117 61.939 62.100 -0.074 0.000 0.995 17 T CB 2.002 70.883 68.868 0.022 0.000 1.260 17 T HN 0.160 nan 8.240 nan 0.000 0.581 18 Y N -0.027 120.295 120.300 0.037 0.000 3.154 18 Y HA 0.593 5.143 4.550 -0.000 0.000 0.179 18 Y C 1.881 177.823 175.900 0.069 0.000 0.900 18 Y CA 0.490 58.619 58.100 0.048 0.000 1.743 18 Y CB -0.472 38.009 38.460 0.035 0.000 1.362 18 Y HN 1.259 nan 8.280 nan 0.000 0.414 19 G N 0.904 109.858 108.800 0.256 0.000 2.553 19 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.242 19 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.242 19 G C 0.761 175.755 174.900 0.156 0.000 1.277 19 G CA 0.407 45.612 45.100 0.175 0.000 0.910 19 G HN 0.439 nan 8.290 nan 0.000 0.576 20 K N -0.844 119.647 120.400 0.152 0.000 1.995 20 K HA 0.067 4.387 4.320 -0.000 0.000 0.207 20 K C 2.432 179.049 176.600 0.028 0.000 1.041 20 K CA 1.790 58.101 56.287 0.040 0.000 0.942 20 K CB -0.298 32.159 32.500 -0.071 0.000 0.731 20 K HN 0.534 nan 8.250 nan 0.000 0.439 21 Y N 0.683 121.011 120.300 0.046 0.000 2.465 21 Y HA -0.088 4.462 4.550 -0.000 0.000 0.289 21 Y C 0.999 176.931 175.900 0.053 0.000 1.150 21 Y CA 0.695 58.819 58.100 0.041 0.000 1.293 21 Y CB -0.176 38.303 38.460 0.032 0.000 0.977 21 Y HN 0.058 nan 8.280 nan 0.000 0.556 22 R N 1.350 121.983 120.500 0.222 0.000 2.294 22 R HA 0.364 4.704 4.340 -0.000 0.000 0.319 22 R C -3.117 173.301 176.300 0.197 0.000 0.984 22 R CA -2.872 53.342 56.100 0.191 0.000 0.861 22 R CB 0.495 30.903 30.300 0.180 0.000 1.104 22 R HN -0.221 nan 8.270 nan 0.000 0.451 23 P HA 0.102 nan 4.420 nan 0.000 0.262 23 P C -1.148 176.220 177.300 0.113 0.000 1.182 23 P CA 0.095 63.265 63.100 0.117 0.000 0.761 23 P CB 0.667 32.426 31.700 0.098 0.000 0.795 24 R N 2.239 122.742 120.500 0.006 0.000 2.740 24 R HA 0.422 4.762 4.340 -0.000 0.000 0.273 24 R C -0.404 175.832 176.300 -0.105 0.000 0.998 24 R CA -0.801 55.222 56.100 -0.129 0.000 0.900 24 R CB 1.366 31.599 30.300 -0.111 0.000 1.223 24 R HN 0.211 nan 8.270 nan 0.000 0.466 25 K N 0.000 120.312 120.400 -0.147 0.000 2.780 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 25 K CA 0.000 56.230 56.287 -0.094 0.000 0.838 25 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543