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 3knj_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 -0.153 0.000 0.946 2 G CA 0.000 45.028 45.100 -0.119 0.000 0.502 3 K N -0.263 119.991 120.400 -0.243 0.000 2.675 3 K HA 0.072 4.392 4.320 0.000 0.000 0.194 3 K C 1.720 178.059 176.600 -0.434 0.000 1.029 3 K CA 1.095 57.172 56.287 -0.350 0.000 0.980 3 K CB 0.166 32.296 32.500 -0.617 0.000 0.803 3 K HN 0.527 nan 8.250 nan 0.000 0.493 4 G N -0.165 108.478 108.800 -0.263 0.000 2.815 4 G HA2 -0.084 3.876 3.960 0.000 0.000 0.215 4 G HA3 -0.084 3.876 3.960 0.000 0.000 0.215 4 G C -0.297 174.584 174.900 -0.033 0.000 1.054 4 G CA -0.354 44.660 45.100 -0.143 0.000 0.832 4 G HN 0.145 nan 8.290 nan 0.000 0.557 5 D N 1.213 121.577 120.400 -0.059 0.000 2.349 5 D HA 0.119 4.759 4.640 0.000 0.000 0.266 5 D C 1.521 177.799 176.300 -0.036 0.000 1.293 5 D CA -0.152 53.815 54.000 -0.054 0.000 0.926 5 D CB 0.663 41.420 40.800 -0.073 0.000 1.090 5 D HN 0.190 nan 8.370 nan 0.000 0.502 6 R N 2.894 123.381 120.500 -0.022 0.000 2.096 6 R HA -0.123 4.217 4.340 0.000 0.000 0.240 6 R C 0.914 177.179 176.300 -0.059 0.000 1.139 6 R CA 0.929 57.027 56.100 -0.003 0.000 0.952 6 R CB -0.086 30.218 30.300 0.006 0.000 0.854 6 R HN 0.316 nan 8.270 nan 0.000 0.436 7 R N 2.042 122.421 120.500 -0.202 0.000 4.860 7 R HA 0.026 4.366 4.340 0.000 0.000 0.191 7 R C -0.145 175.921 176.300 -0.390 0.000 1.936 7 R CA 0.350 56.124 56.100 -0.544 0.000 1.609 7 R CB -0.342 29.474 30.300 -0.808 0.000 1.392 7 R HN 0.328 nan 8.270 nan 0.000 0.844 8 T N -4.247 110.252 114.554 -0.092 0.000 2.711 8 T HA 0.268 4.618 4.350 0.000 0.000 0.302 8 T C 0.423 175.175 174.700 0.087 0.000 1.373 8 T CA -1.153 60.951 62.100 0.008 0.000 1.000 8 T CB 1.813 70.667 68.868 -0.023 0.000 1.483 8 T HN 0.124 nan 8.240 nan 0.000 0.499 9 R N 0.722 121.271 120.500 0.082 0.000 2.190 9 R HA 0.196 4.536 4.340 0.000 0.000 0.209 9 R C 2.256 178.602 176.300 0.077 0.000 1.100 9 R CA 1.581 57.734 56.100 0.089 0.000 0.887 9 R CB -0.830 29.511 30.300 0.069 0.000 0.767 9 R HN 0.700 nan 8.270 nan 0.000 0.466 10 R N -0.212 120.320 120.500 0.054 0.000 2.397 10 R HA -0.043 4.297 4.340 0.000 0.000 0.213 10 R C 1.894 178.228 176.300 0.057 0.000 1.102 10 R CA 0.890 57.021 56.100 0.051 0.000 1.040 10 R CB -0.362 29.948 30.300 0.016 0.000 0.844 10 R HN 0.609 nan 8.270 nan 0.000 0.478 11 G N 0.450 109.280 108.800 0.050 0.000 2.411 11 G HA2 -0.195 3.765 3.960 0.000 0.000 0.213 11 G HA3 -0.195 3.765 3.960 0.000 0.000 0.213 11 G C 1.382 176.359 174.900 0.128 0.000 1.166 11 G CA 0.045 45.180 45.100 0.058 0.000 0.802 11 G HN 0.086 nan 8.290 nan 0.000 0.533 12 K N 0.229 120.690 120.400 0.101 0.000 2.418 12 K HA 0.291 4.611 4.320 0.000 0.000 0.195 12 K C 2.153 178.777 176.600 0.040 0.000 1.035 12 K CA 0.122 56.458 56.287 0.082 0.000 1.003 12 K CB -0.240 32.319 32.500 0.098 0.000 0.793 12 K HN 0.380 nan 8.250 nan 0.000 0.494 13 I N -1.149 119.471 120.570 0.085 0.000 2.094 13 I HA -0.216 3.954 4.170 0.000 0.000 0.234 13 I C 1.826 178.001 176.117 0.096 0.000 1.063 13 I CA 1.240 62.579 61.300 0.064 0.000 1.328 13 I CB -0.451 37.614 38.000 0.108 0.000 1.058 13 I HN 0.287 nan 8.210 nan 0.000 0.400 14 W N 2.239 123.514 121.300 -0.042 0.000 2.662 14 W HA -0.190 4.470 4.660 0.000 0.000 0.249 14 W C 2.146 178.636 176.519 -0.047 0.000 1.251 14 W CA 0.723 58.045 57.345 -0.038 0.000 1.277 14 W CB 0.021 29.466 29.460 -0.025 0.000 1.140 14 W HN -0.010 nan 8.180 nan 0.000 0.645 15 R N 0.518 121.050 120.500 0.054 0.000 2.334 15 R HA 0.219 4.559 4.340 0.000 0.000 0.212 15 R C 1.603 177.786 176.300 -0.196 0.000 0.897 15 R CA 0.907 56.935 56.100 -0.120 0.000 1.056 15 R CB -0.314 30.023 30.300 0.062 0.000 1.046 15 R HN 0.054 nan 8.270 nan 0.000 0.513 16 G N 0.812 109.494 108.800 -0.197 0.000 2.249 16 G HA2 -0.305 3.655 3.960 0.000 0.000 0.273 16 G HA3 -0.305 3.655 3.960 0.000 0.000 0.273 16 G C -0.037 174.680 174.900 -0.305 0.000 1.036 16 G CA 0.857 45.812 45.100 -0.242 0.000 0.824 16 G HN 0.604 nan 8.290 nan 0.000 0.504 17 T N -2.938 111.415 114.554 -0.335 0.000 2.901 17 T HA 0.751 5.101 4.350 0.000 0.000 0.293 17 T C -0.665 173.773 174.700 -0.437 0.000 1.084 17 T CA -1.069 60.833 62.100 -0.330 0.000 1.008 17 T CB 2.321 71.123 68.868 -0.110 0.000 1.170 17 T HN 0.443 nan 8.240 nan 0.000 0.509 18 Y N -0.760 119.562 120.300 0.036 0.000 2.485 18 Y HA 0.749 5.299 4.550 0.000 0.000 0.345 18 Y C 0.845 176.766 175.900 0.035 0.000 0.998 18 Y CA -0.530 57.591 58.100 0.036 0.000 1.059 18 Y CB 2.705 41.177 38.460 0.019 0.000 1.234 18 Y HN 1.273 nan 8.280 nan 0.000 0.461 19 G N 0.874 109.794 108.800 0.201 0.000 2.510 19 G HA2 0.086 4.046 3.960 0.000 0.000 0.277 19 G HA3 0.086 4.046 3.960 0.000 0.000 0.277 19 G C -0.501 174.386 174.900 -0.022 0.000 1.223 19 G CA -0.836 44.319 45.100 0.090 0.000 0.887 19 G HN 0.504 nan 8.290 nan 0.000 0.485 20 K N -0.743 119.543 120.400 -0.189 0.000 2.515 20 K HA 0.053 4.373 4.320 0.000 0.000 0.196 20 K C -0.073 176.129 176.600 -0.665 0.000 1.038 20 K CA 0.964 56.974 56.287 -0.462 0.000 0.967 20 K CB -0.219 31.879 32.500 -0.670 0.000 0.780 20 K HN 0.442 nan 8.250 nan 0.000 0.483 21 Y N 0.313 120.645 120.300 0.053 0.000 2.669 21 Y HA 0.347 4.897 4.550 0.000 0.000 0.302 21 Y C -0.500 175.443 175.900 0.072 0.000 1.000 21 Y CA -0.791 57.340 58.100 0.052 0.000 1.222 21 Y CB 0.813 39.299 38.460 0.043 0.000 1.209 21 Y HN -0.065 nan 8.280 nan 0.000 0.571 22 R N 0.548 121.129 120.500 0.136 0.000 2.231 22 R HA -0.003 4.337 4.340 0.000 0.000 0.218 22 R C -3.569 172.832 176.300 0.167 0.000 0.710 22 R CA -0.255 55.943 56.100 0.164 0.000 0.768 22 R CB -0.199 30.234 30.300 0.223 0.000 1.520 22 R HN 0.204 nan 8.270 nan 0.000 0.312 23 P HA 0.295 nan 4.420 nan 0.000 0.318 23 P C 0.251 177.480 177.300 -0.118 0.000 1.309 23 P CA -0.295 62.800 63.100 -0.007 0.000 0.736 23 P CB 0.527 32.206 31.700 -0.035 0.000 1.440 24 R N -0.966 119.412 120.500 -0.204 0.000 2.206 24 R HA 0.261 4.601 4.340 0.000 0.000 0.198 24 R C 0.919 177.122 176.300 -0.161 0.000 0.986 24 R CA 0.443 56.362 56.100 -0.302 0.000 1.029 24 R CB 0.128 30.215 30.300 -0.354 0.000 0.966 24 R HN 0.362 nan 8.270 nan 0.000 0.487 25 K N -2.237 118.102 120.400 -0.103 0.000 7.949 25 K HA 0.015 4.335 4.320 0.000 0.000 0.288 25 K C -1.651 174.917 176.600 -0.054 0.000 1.562 25 K CA 0.504 56.752 56.287 -0.065 0.000 0.942 25 K CB -0.664 31.800 32.500 -0.060 0.000 0.673 25 K HN 0.015 nan 8.250 nan 0.000 0.498 26 K N 0.000 120.373 120.400 -0.045 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