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 2wrn_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 0.000 174.836 174.900 -0.106 0.000 0.946 2 G CA 0.000 45.050 45.100 -0.084 0.000 0.502 3 K N 0.781 121.095 120.400 -0.142 0.000 2.809 3 K HA 0.194 4.514 4.320 -0.000 0.000 0.224 3 K C 1.232 177.634 176.600 -0.330 0.000 0.946 3 K CA 0.795 56.963 56.287 -0.199 0.000 1.059 3 K CB -0.213 32.124 32.500 -0.272 0.000 0.877 3 K HN 0.563 nan 8.250 nan 0.000 0.478 4 G N -0.381 108.286 108.800 -0.222 0.000 3.601 4 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.192 4 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.192 4 G C -0.318 174.504 174.900 -0.129 0.000 1.184 4 G CA -0.398 44.574 45.100 -0.214 0.000 0.891 4 G HN 0.137 nan 8.290 nan 0.000 0.706 5 D N 1.771 122.102 120.400 -0.115 0.000 2.598 5 D HA 0.092 4.732 4.640 -0.000 0.000 0.231 5 D C 1.657 177.883 176.300 -0.123 0.000 1.127 5 D CA -0.099 53.834 54.000 -0.111 0.000 1.126 5 D CB 0.192 40.934 40.800 -0.098 0.000 1.124 5 D HN 0.309 nan 8.370 nan 0.000 0.485 6 R N 0.886 121.319 120.500 -0.111 0.000 2.350 6 R HA -0.185 4.155 4.340 -0.000 0.000 0.246 6 R C 1.347 177.525 176.300 -0.203 0.000 1.182 6 R CA 0.936 56.976 56.100 -0.101 0.000 1.030 6 R CB -0.049 30.210 30.300 -0.068 0.000 0.861 6 R HN 0.302 nan 8.270 nan 0.000 0.483 7 R N 0.533 120.830 120.500 -0.339 0.000 2.317 7 R HA 0.038 4.378 4.340 -0.000 0.000 0.208 7 R C 0.805 176.773 176.300 -0.554 0.000 0.914 7 R CA 0.656 56.286 56.100 -0.783 0.000 1.060 7 R CB 0.326 30.151 30.300 -0.791 0.000 1.015 7 R HN 0.220 nan 8.270 nan 0.000 0.498 8 T N -2.530 111.904 114.554 -0.200 0.000 2.922 8 T HA 0.324 4.674 4.350 -0.000 0.000 0.281 8 T C 0.978 175.698 174.700 0.032 0.000 1.005 8 T CA -0.945 61.131 62.100 -0.040 0.000 0.982 8 T CB 2.339 71.188 68.868 -0.031 0.000 1.158 8 T HN -0.135 nan 8.240 nan 0.000 0.566 9 R N 0.632 121.171 120.500 0.063 0.000 2.107 9 R HA 0.044 4.384 4.340 -0.000 0.000 0.223 9 R C 2.536 178.864 176.300 0.046 0.000 1.138 9 R CA 1.728 57.871 56.100 0.071 0.000 0.900 9 R CB -1.024 29.316 30.300 0.065 0.000 0.814 9 R HN 0.771 nan 8.270 nan 0.000 0.437 10 R N -0.670 119.852 120.500 0.038 0.000 2.249 10 R HA -0.233 4.107 4.340 -0.000 0.000 0.229 10 R C 2.277 178.615 176.300 0.063 0.000 1.104 10 R CA 2.012 58.139 56.100 0.045 0.000 0.876 10 R CB -1.596 28.722 30.300 0.031 0.000 0.871 10 R HN 0.585 nan 8.270 nan 0.000 0.426 11 G N 1.373 110.193 108.800 0.033 0.000 2.663 11 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.222 11 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.222 11 G C 1.420 176.371 174.900 0.085 0.000 1.146 11 G CA 1.787 46.909 45.100 0.037 0.000 0.764 11 G HN 0.218 nan 8.290 nan 0.000 0.608 12 K N 0.488 120.918 120.400 0.051 0.000 1.991 12 K HA -0.019 4.301 4.320 -0.000 0.000 0.212 12 K C 2.536 179.153 176.600 0.029 0.000 1.049 12 K CA 1.226 57.541 56.287 0.047 0.000 0.932 12 K CB -0.688 31.843 32.500 0.052 0.000 0.717 12 K HN 0.494 nan 8.250 nan 0.000 0.441 13 I N -1.126 119.451 120.570 0.012 0.000 2.068 13 I HA -0.347 3.823 4.170 -0.000 0.000 0.238 13 I C 2.119 178.250 176.117 0.023 0.000 1.046 13 I CA 1.888 63.171 61.300 -0.028 0.000 1.306 13 I CB -0.577 37.419 38.000 -0.006 0.000 1.023 13 I HN 0.331 nan 8.210 nan 0.000 0.399 14 W N 1.931 123.195 121.300 -0.060 0.000 2.289 14 W HA -0.337 4.323 4.660 -0.000 0.000 0.331 14 W C 2.955 179.446 176.519 -0.047 0.000 1.283 14 W CA 2.456 59.773 57.345 -0.047 0.000 1.252 14 W CB -0.417 29.021 29.460 -0.037 0.000 1.153 14 W HN -0.032 nan 8.180 nan 0.000 0.467 15 R N -0.067 120.620 120.500 0.312 0.000 2.139 15 R HA -0.073 4.267 4.340 -0.000 0.000 0.243 15 R C 1.009 177.278 176.300 -0.052 0.000 1.145 15 R CA 1.644 57.842 56.100 0.164 0.000 0.976 15 R CB -0.827 29.589 30.300 0.194 0.000 0.866 15 R HN 0.371 nan 8.270 nan 0.000 0.449 16 G N 0.192 108.946 108.800 -0.077 0.000 2.600 16 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.251 16 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.251 16 G C -0.470 174.370 174.900 -0.100 0.000 1.142 16 G CA 0.051 45.075 45.100 -0.126 0.000 0.994 16 G HN 0.527 nan 8.290 nan 0.000 0.511 17 T N -2.758 111.722 114.554 -0.123 0.000 2.983 17 T HA 0.534 4.884 4.350 -0.000 0.000 0.357 17 T C -0.570 174.096 174.700 -0.058 0.000 1.830 17 T CA -1.034 61.023 62.100 -0.071 0.000 1.080 17 T CB 1.211 70.101 68.868 0.037 0.000 1.675 17 T HN 0.824 nan 8.240 nan 0.000 0.497 18 Y N 0.186 120.509 120.300 0.039 0.000 2.480 18 Y HA 0.898 5.448 4.550 -0.000 0.000 0.323 18 Y C 1.308 177.244 175.900 0.060 0.000 1.267 18 Y CA 0.355 58.485 58.100 0.050 0.000 1.336 18 Y CB 1.042 39.525 38.460 0.037 0.000 1.361 18 Y HN 1.224 nan 8.280 nan 0.000 0.518 19 G N -0.147 108.804 108.800 0.252 0.000 3.046 19 G HA2 0.127 4.087 3.960 -0.000 0.000 0.137 19 G HA3 0.127 4.087 3.960 -0.000 0.000 0.137 19 G C 0.139 175.118 174.900 0.132 0.000 1.207 19 G CA -0.346 44.861 45.100 0.178 0.000 1.218 19 G HN 0.479 nan 8.290 nan 0.000 0.625 20 K N -0.938 119.545 120.400 0.137 0.000 2.128 20 K HA 0.163 4.483 4.320 -0.000 0.000 0.202 20 K C 1.676 178.214 176.600 -0.103 0.000 1.050 20 K CA 0.744 57.016 56.287 -0.025 0.000 0.966 20 K CB -0.141 32.281 32.500 -0.129 0.000 0.759 20 K HN 0.360 nan 8.250 nan 0.000 0.454 21 Y N 0.729 121.057 120.300 0.046 0.000 2.553 21 Y HA 0.151 4.701 4.550 -0.000 0.000 0.303 21 Y C 0.155 176.092 175.900 0.061 0.000 1.194 21 Y CA 0.240 58.366 58.100 0.044 0.000 1.305 21 Y CB 0.256 38.738 38.460 0.037 0.000 1.045 21 Y HN -0.037 nan 8.280 nan 0.000 0.514 22 R N 0.544 121.156 120.500 0.186 0.000 3.107 22 R HA 0.273 4.613 4.340 -0.000 0.000 0.251 22 R C -3.391 173.009 176.300 0.167 0.000 1.818 22 R CA -1.658 54.559 56.100 0.196 0.000 1.228 22 R CB 0.898 31.346 30.300 0.246 0.000 1.459 22 R HN -0.129 nan 8.270 nan 0.000 0.520 23 P HA 0.075 nan 4.420 nan 0.000 0.271 23 P C -0.837 176.402 177.300 -0.101 0.000 1.216 23 P CA -0.233 62.865 63.100 -0.004 0.000 0.771 23 P CB 0.602 32.292 31.700 -0.016 0.000 0.864 24 R N 3.479 123.843 120.500 -0.228 0.000 3.710 24 R HA 0.068 4.408 4.340 -0.000 0.000 0.201 24 R C 0.390 176.490 176.300 -0.334 0.000 1.641 24 R CA 0.019 55.801 56.100 -0.531 0.000 1.390 24 R CB -0.804 29.210 30.300 -0.476 0.000 1.341 24 R HN 0.450 nan 8.270 nan 0.000 0.728 25 K N -0.213 120.042 120.400 -0.241 0.000 1.929 25 K HA -0.361 3.959 4.320 -0.000 0.000 0.545 25 K C -0.922 175.622 176.600 -0.093 0.000 1.695 25 K CA 1.903 58.114 56.287 -0.126 0.000 1.020 25 K CB -0.154 32.273 32.500 -0.122 0.000 1.614 25 K HN 0.485 nan 8.250 nan 0.000 0.730 26 K N 0.000 120.362 120.400 -0.063 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