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 3oi4_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 0.000 174.801 174.900 -0.164 0.000 0.946 2 G CA 0.000 45.023 45.100 -0.129 0.000 0.502 3 K N -0.064 120.191 120.400 -0.242 0.000 2.574 3 K HA 0.080 4.400 4.320 0.000 0.000 0.193 3 K C 1.790 178.093 176.600 -0.495 0.000 1.035 3 K CA 0.888 56.969 56.287 -0.344 0.000 0.982 3 K CB 0.126 32.308 32.500 -0.529 0.000 0.795 3 K HN 0.440 nan 8.250 nan 0.000 0.491 4 G N 0.287 108.865 108.800 -0.370 0.000 2.850 4 G HA2 -0.088 3.872 3.960 0.000 0.000 0.211 4 G HA3 -0.088 3.872 3.960 0.000 0.000 0.211 4 G C -0.070 174.761 174.900 -0.115 0.000 1.124 4 G CA -0.289 44.637 45.100 -0.290 0.000 0.769 4 G HN 0.112 nan 8.290 nan 0.000 0.535 5 D N 0.723 121.056 120.400 -0.111 0.000 2.358 5 D HA 0.175 4.815 4.640 0.000 0.000 0.258 5 D C 1.443 177.710 176.300 -0.056 0.000 1.223 5 D CA -0.178 53.772 54.000 -0.084 0.000 0.886 5 D CB 0.878 41.617 40.800 -0.102 0.000 1.120 5 D HN 0.148 nan 8.370 nan 0.000 0.482 6 R N 2.724 123.203 120.500 -0.035 0.000 2.075 6 R HA -0.024 4.316 4.340 0.000 0.000 0.232 6 R C 1.085 177.346 176.300 -0.065 0.000 1.126 6 R CA 0.785 56.882 56.100 -0.004 0.000 0.963 6 R CB 0.108 30.422 30.300 0.024 0.000 0.858 6 R HN 0.281 nan 8.270 nan 0.000 0.435 7 R N 1.715 122.099 120.500 -0.192 0.000 3.298 7 R HA 0.039 4.379 4.340 0.000 0.000 0.249 7 R C -0.019 175.922 176.300 -0.598 0.000 1.563 7 R CA 0.282 56.054 56.100 -0.545 0.000 1.378 7 R CB -0.155 29.750 30.300 -0.658 0.000 1.250 7 R HN 0.254 nan 8.270 nan 0.000 0.580 8 T N -4.118 110.291 114.554 -0.242 0.000 2.864 8 T HA 0.329 4.679 4.350 0.000 0.000 0.289 8 T C 0.660 175.355 174.700 -0.008 0.000 1.082 8 T CA -1.084 60.939 62.100 -0.129 0.000 1.009 8 T CB 2.246 71.056 68.868 -0.097 0.000 1.234 8 T HN -0.023 nan 8.240 nan 0.000 0.526 9 R N 0.059 120.570 120.500 0.017 0.000 2.075 9 R HA 0.257 4.597 4.340 0.000 0.000 0.226 9 R C 2.323 178.642 176.300 0.031 0.000 1.114 9 R CA 1.260 57.387 56.100 0.045 0.000 0.972 9 R CB -0.454 29.875 30.300 0.049 0.000 0.869 9 R HN 0.714 nan 8.270 nan 0.000 0.437 10 R N -1.144 119.366 120.500 0.017 0.000 2.119 10 R HA 0.139 4.479 4.340 0.000 0.000 0.222 10 R C 2.089 178.419 176.300 0.049 0.000 1.088 10 R CA 1.063 57.178 56.100 0.025 0.000 0.984 10 R CB -0.249 30.052 30.300 0.001 0.000 0.884 10 R HN 0.356 nan 8.270 nan 0.000 0.447 11 G N 0.753 109.568 108.800 0.025 0.000 2.534 11 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 11 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 11 G C 1.421 176.386 174.900 0.109 0.000 1.128 11 G CA 0.320 45.452 45.100 0.052 0.000 0.784 11 G HN 0.071 nan 8.290 nan 0.000 0.542 12 K N 0.310 120.748 120.400 0.063 0.000 2.211 12 K HA 0.293 4.613 4.320 0.000 0.000 0.201 12 K C 2.300 178.892 176.600 -0.013 0.000 1.052 12 K CA 0.188 56.496 56.287 0.035 0.000 0.973 12 K CB -0.270 32.249 32.500 0.032 0.000 0.766 12 K HN 0.311 nan 8.250 nan 0.000 0.466 13 I N -0.858 119.717 120.570 0.009 0.000 2.226 13 I HA -0.266 3.904 4.170 0.000 0.000 0.245 13 I C 1.956 178.096 176.117 0.038 0.000 1.100 13 I CA 1.230 62.520 61.300 -0.016 0.000 1.374 13 I CB -0.269 37.745 38.000 0.023 0.000 1.057 13 I HN 0.299 nan 8.210 nan 0.000 0.413 14 W N 2.184 123.444 121.300 -0.068 0.000 2.355 14 W HA -0.161 4.499 4.660 0.000 0.000 0.309 14 W C 2.434 178.922 176.519 -0.053 0.000 1.206 14 W CA 1.245 58.559 57.345 -0.051 0.000 1.284 14 W CB -0.189 29.248 29.460 -0.039 0.000 1.145 14 W HN -0.129 nan 8.180 nan 0.000 0.502 15 R N 0.273 120.760 120.500 -0.021 0.000 2.339 15 R HA 0.070 4.410 4.340 0.000 0.000 0.199 15 R C 1.551 177.730 176.300 -0.201 0.000 1.018 15 R CA 0.700 56.670 56.100 -0.216 0.000 1.036 15 R CB -0.857 29.434 30.300 -0.015 0.000 0.899 15 R HN 0.328 nan 8.270 nan 0.000 0.473 16 G N 1.833 110.522 108.800 -0.185 0.000 2.321 16 G HA2 -0.327 3.633 3.960 0.000 0.000 0.287 16 G HA3 -0.327 3.633 3.960 0.000 0.000 0.287 16 G C 0.097 174.854 174.900 -0.238 0.000 1.018 16 G CA 1.058 46.034 45.100 -0.207 0.000 0.855 16 G HN 0.441 nan 8.290 nan 0.000 0.507 17 T N -2.592 111.824 114.554 -0.230 0.000 2.887 17 T HA 0.714 5.064 4.350 0.000 0.000 0.288 17 T C -0.250 174.306 174.700 -0.239 0.000 1.021 17 T CA -1.017 60.983 62.100 -0.167 0.000 1.000 17 T CB 2.099 70.947 68.868 -0.034 0.000 1.034 17 T HN 0.232 nan 8.240 nan 0.000 0.467 18 Y N 0.123 120.440 120.300 0.029 0.000 2.545 18 Y HA 0.815 5.365 4.550 0.000 0.000 0.324 18 Y C 1.251 177.176 175.900 0.041 0.000 1.220 18 Y CA 0.157 58.279 58.100 0.036 0.000 1.290 18 Y CB 1.642 40.115 38.460 0.022 0.000 1.355 18 Y HN 1.235 nan 8.280 nan 0.000 0.516 19 G N -0.049 108.879 108.800 0.214 0.000 2.539 19 G HA2 0.033 3.993 3.960 0.000 0.000 0.138 19 G HA3 0.033 3.993 3.960 0.000 0.000 0.138 19 G C 0.041 174.984 174.900 0.072 0.000 1.148 19 G CA -0.293 44.883 45.100 0.127 0.000 1.057 19 G HN 0.484 nan 8.290 nan 0.000 0.511 20 K N -0.716 119.694 120.400 0.016 0.000 2.007 20 K HA 0.065 4.385 4.320 0.000 0.000 0.206 20 K C 1.576 178.070 176.600 -0.177 0.000 1.047 20 K CA 1.335 57.536 56.287 -0.144 0.000 0.937 20 K CB -0.233 32.079 32.500 -0.314 0.000 0.718 20 K HN 0.422 nan 8.250 nan 0.000 0.438 21 Y N 0.208 120.533 120.300 0.043 0.000 2.470 21 Y HA 0.190 4.740 4.550 0.000 0.000 0.302 21 Y C 0.570 176.499 175.900 0.047 0.000 1.194 21 Y CA 0.015 58.138 58.100 0.038 0.000 1.271 21 Y CB 0.509 38.986 38.460 0.028 0.000 1.092 21 Y HN 0.020 nan 8.280 nan 0.000 0.513 22 R N 0.194 120.792 120.500 0.163 0.000 2.621 22 R HA 0.165 4.505 4.340 0.000 0.000 0.187 22 R C -3.352 173.087 176.300 0.233 0.000 1.340 22 R CA -1.096 55.102 56.100 0.163 0.000 1.251 22 R CB 0.345 30.715 30.300 0.117 0.000 1.465 22 R HN 0.043 nan 8.270 nan 0.000 0.763 23 P HA 0.117 nan 4.420 nan 0.000 0.274 23 P C -0.674 176.691 177.300 0.109 0.000 1.264 23 P CA -0.251 62.919 63.100 0.116 0.000 0.795 23 P CB 0.550 32.272 31.700 0.036 0.000 1.064 24 R N 0.606 121.076 120.500 -0.050 0.000 3.570 24 R HA 0.262 4.602 4.340 0.000 0.000 0.233 24 R C -0.088 176.171 176.300 -0.067 0.000 1.492 24 R CA -0.256 55.752 56.100 -0.154 0.000 1.504 24 R CB -0.761 29.319 30.300 -0.367 0.000 1.314 24 R HN 0.315 nan 8.270 nan 0.000 0.687 25 K N -0.097 120.299 120.400 -0.006 0.000 0.899 25 K HA -0.271 4.049 4.320 0.000 0.000 0.738 25 K C -0.478 176.115 176.600 -0.013 0.000 2.413 25 K CA 1.603 57.889 56.287 -0.002 0.000 1.634 25 K CB -0.080 32.417 32.500 -0.005 0.000 2.677 25 K HN 0.534 nan 8.250 nan 0.000 0.297 26 K N 0.000 120.396 120.400 -0.007 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