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 3kix_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 0.000 174.788 174.900 -0.187 0.000 0.946 2 G CA 0.000 45.023 45.100 -0.129 0.000 0.502 3 K N -0.525 119.714 120.400 -0.268 0.000 2.678 3 K HA -0.041 4.279 4.320 -0.000 0.000 0.195 3 K C 1.545 177.743 176.600 -0.671 0.000 1.034 3 K CA 1.109 57.133 56.287 -0.438 0.000 0.946 3 K CB -0.044 32.023 32.500 -0.721 0.000 0.785 3 K HN 0.587 nan 8.250 nan 0.000 0.492 4 G N -0.134 108.417 108.800 -0.415 0.000 3.314 4 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.230 4 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.230 4 G C -0.411 174.391 174.900 -0.163 0.000 1.058 4 G CA -0.358 44.535 45.100 -0.346 0.000 0.926 4 G HN 0.102 nan 8.290 nan 0.000 0.564 5 D N 1.751 122.070 120.400 -0.136 0.000 2.367 5 D HA 0.100 4.740 4.640 -0.000 0.000 0.255 5 D C 0.731 176.977 176.300 -0.091 0.000 1.300 5 D CA -0.157 53.781 54.000 -0.103 0.000 0.959 5 D CB 0.348 41.094 40.800 -0.090 0.000 1.064 5 D HN 0.185 nan 8.370 nan 0.000 0.509 6 R N 3.336 123.783 120.500 -0.089 0.000 4.806 6 R HA 0.077 4.417 4.340 -0.000 0.000 0.194 6 R C 0.479 176.660 176.300 -0.197 0.000 2.211 6 R CA 0.295 56.345 56.100 -0.084 0.000 1.801 6 R CB 0.083 30.352 30.300 -0.053 0.000 1.251 6 R HN 0.209 nan 8.270 nan 0.000 0.747 7 R N -0.274 120.084 120.500 -0.236 0.000 2.442 7 R HA 0.031 4.370 4.340 -0.000 0.000 0.312 7 R C -0.723 175.471 176.300 -0.177 0.000 0.869 7 R CA -0.050 55.745 56.100 -0.508 0.000 1.043 7 R CB 0.946 30.845 30.300 -0.669 0.000 1.433 7 R HN 0.316 nan 8.270 nan 0.000 0.634 8 T N -4.055 110.484 114.554 -0.025 0.000 2.731 8 T HA 0.355 4.705 4.350 -0.000 0.000 0.300 8 T C 0.526 175.262 174.700 0.061 0.000 1.283 8 T CA -0.966 61.167 62.100 0.055 0.000 1.005 8 T CB 2.421 71.297 68.868 0.014 0.000 1.420 8 T HN -0.037 nan 8.240 nan 0.000 0.503 9 R N 0.668 121.199 120.500 0.051 0.000 2.109 9 R HA 0.121 4.461 4.340 -0.000 0.000 0.227 9 R C 2.422 178.733 176.300 0.019 0.000 1.132 9 R CA 1.860 57.977 56.100 0.029 0.000 0.907 9 R CB -0.915 29.397 30.300 0.021 0.000 0.825 9 R HN 0.736 nan 8.270 nan 0.000 0.432 10 R N -0.319 120.194 120.500 0.023 0.000 2.241 10 R HA -0.016 4.324 4.340 -0.000 0.000 0.224 10 R C 2.186 178.528 176.300 0.070 0.000 1.101 10 R CA 0.925 57.051 56.100 0.042 0.000 0.995 10 R CB -0.535 29.784 30.300 0.031 0.000 0.870 10 R HN 0.506 nan 8.270 nan 0.000 0.463 11 G N 1.721 110.545 108.800 0.040 0.000 2.514 11 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 11 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 11 G C 1.241 176.207 174.900 0.109 0.000 1.198 11 G CA 0.900 46.028 45.100 0.046 0.000 0.780 11 G HN 0.180 nan 8.290 nan 0.000 0.565 12 K N 0.007 120.443 120.400 0.060 0.000 2.296 12 K HA 0.268 4.588 4.320 -0.000 0.000 0.200 12 K C 2.288 178.892 176.600 0.007 0.000 1.048 12 K CA 0.066 56.373 56.287 0.034 0.000 0.966 12 K CB -0.182 32.302 32.500 -0.027 0.000 0.754 12 K HN 0.419 nan 8.250 nan 0.000 0.466 13 I N -0.834 119.749 120.570 0.021 0.000 2.060 13 I HA -0.285 3.885 4.170 -0.000 0.000 0.233 13 I C 2.084 178.244 176.117 0.073 0.000 1.054 13 I CA 1.486 62.791 61.300 0.009 0.000 1.318 13 I CB -0.480 37.538 38.000 0.030 0.000 1.054 13 I HN 0.292 nan 8.210 nan 0.000 0.395 14 W N 2.239 123.515 121.300 -0.040 0.000 2.290 14 W HA -0.352 4.308 4.660 -0.000 0.000 0.311 14 W C 2.657 179.162 176.519 -0.022 0.000 1.238 14 W CA 2.192 59.521 57.345 -0.026 0.000 1.255 14 W CB -0.247 29.200 29.460 -0.022 0.000 1.145 14 W HN -0.018 nan 8.180 nan 0.000 0.506 15 R N 0.002 120.605 120.500 0.172 0.000 2.107 15 R HA 0.064 4.404 4.340 -0.000 0.000 0.223 15 R C 2.156 178.361 176.300 -0.158 0.000 1.138 15 R CA 3.036 59.122 56.100 -0.023 0.000 0.900 15 R CB -1.125 29.271 30.300 0.160 0.000 0.814 15 R HN 0.370 nan 8.270 nan 0.000 0.437 16 G N -2.315 106.450 108.800 -0.060 0.000 2.485 16 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.181 16 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.181 16 G C 0.037 174.967 174.900 0.050 0.000 0.999 16 G CA 0.159 45.235 45.100 -0.041 0.000 0.721 16 G HN 0.700 nan 8.290 nan 0.000 0.486 17 T N -0.980 113.610 114.554 0.060 0.000 2.902 17 T HA 0.750 5.100 4.350 -0.000 0.000 0.280 17 T C -0.169 174.630 174.700 0.166 0.000 0.992 17 T CA -0.472 61.726 62.100 0.163 0.000 1.015 17 T CB 2.150 71.086 68.868 0.114 0.000 1.044 17 T HN 0.216 nan 8.240 nan 0.000 0.520 18 Y N -0.804 119.518 120.300 0.036 0.000 2.650 18 Y HA 0.819 5.369 4.550 0.000 0.000 0.331 18 Y C 0.948 176.884 175.900 0.060 0.000 1.082 18 Y CA -0.288 57.840 58.100 0.046 0.000 1.171 18 Y CB 2.064 40.544 38.460 0.033 0.000 1.326 18 Y HN 1.266 nan 8.280 nan 0.000 0.513 19 G N -0.075 108.875 108.800 0.250 0.000 2.335 19 G HA2 0.089 4.049 3.960 -0.000 0.000 0.291 19 G HA3 0.089 4.049 3.960 -0.000 0.000 0.291 19 G C -0.206 174.791 174.900 0.162 0.000 1.261 19 G CA -0.446 44.766 45.100 0.187 0.000 0.871 19 G HN 0.503 nan 8.290 nan 0.000 0.491 20 K N -0.977 119.522 120.400 0.165 0.000 2.148 20 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 20 K C 1.067 177.644 176.600 -0.038 0.000 1.050 20 K CA 1.435 57.750 56.287 0.047 0.000 0.942 20 K CB -0.229 32.272 32.500 0.000 0.000 0.724 20 K HN 0.417 nan 8.250 nan 0.000 0.446 21 Y N 0.544 120.863 120.300 0.031 0.000 2.496 21 Y HA 0.219 4.769 4.550 0.000 0.000 0.313 21 Y C 0.041 175.950 175.900 0.014 0.000 1.184 21 Y CA 0.029 58.141 58.100 0.020 0.000 1.275 21 Y CB 0.395 38.864 38.460 0.016 0.000 1.103 21 Y HN -0.023 nan 8.280 nan 0.000 0.513 22 R N 0.506 121.082 120.500 0.127 0.000 3.118 22 R HA 0.185 4.525 4.340 -0.000 0.000 0.215 22 R C -3.421 172.950 176.300 0.117 0.000 1.651 22 R CA -1.324 54.822 56.100 0.076 0.000 1.020 22 R CB 0.612 30.923 30.300 0.017 0.000 1.526 22 R HN -0.054 nan 8.270 nan 0.000 0.485 23 P HA 0.044 nan 4.420 nan 0.000 0.266 23 P C -0.415 177.003 177.300 0.196 0.000 1.195 23 P CA -0.086 63.081 63.100 0.112 0.000 0.768 23 P CB 0.528 32.262 31.700 0.057 0.000 0.838 24 R N 2.855 123.473 120.500 0.196 0.000 4.902 24 R HA 0.042 4.382 4.340 -0.000 0.000 0.201 24 R C 0.360 176.728 176.300 0.113 0.000 2.020 24 R CA 0.096 56.314 56.100 0.197 0.000 1.674 24 R CB -0.815 29.475 30.300 -0.017 0.000 1.349 24 R HN 0.488 nan 8.270 nan 0.000 0.813 25 K N 0.000 120.473 120.400 0.121 0.000 2.780 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 25 K CA 0.000 56.331 56.287 0.073 0.000 0.838 25 K CB 0.000 32.541 32.500 0.069 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543