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 1fjg_1_V 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 0.000 174.794 174.900 -0.177 0.000 0.946 2 G CA 0.000 45.027 45.100 -0.121 0.000 0.502 3 K N -0.146 120.115 120.400 -0.233 0.000 2.242 3 K HA -0.149 4.171 4.320 0.000 0.000 0.206 3 K C 2.322 178.592 176.600 -0.551 0.000 1.045 3 K CA 1.723 57.770 56.287 -0.400 0.000 0.930 3 K CB -0.271 31.814 32.500 -0.692 0.000 0.726 3 K HN 0.474 nan 8.250 nan 0.000 0.462 4 G N 1.072 109.602 108.800 -0.450 0.000 2.422 4 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 4 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 4 G C 0.414 175.172 174.900 -0.236 0.000 1.140 4 G CA 0.112 44.977 45.100 -0.391 0.000 0.775 4 G HN 0.195 nan 8.290 nan 0.000 0.545 5 D N 0.786 121.078 120.400 -0.181 0.000 2.359 5 D HA 0.079 4.719 4.640 0.000 0.000 0.250 5 D C 1.882 178.111 176.300 -0.119 0.000 1.264 5 D CA -0.393 53.521 54.000 -0.142 0.000 0.911 5 D CB 0.597 41.311 40.800 -0.143 0.000 1.056 5 D HN 0.426 nan 8.370 nan 0.000 0.499 6 R N 2.971 123.416 120.500 -0.091 0.000 2.341 6 R HA -0.109 4.231 4.340 0.000 0.000 0.213 6 R C 0.763 177.012 176.300 -0.085 0.000 1.082 6 R CA 0.805 56.879 56.100 -0.044 0.000 1.017 6 R CB -0.145 30.153 30.300 -0.003 0.000 0.860 6 R HN 0.211 nan 8.270 nan 0.000 0.473 7 R N 0.729 121.087 120.500 -0.236 0.000 3.135 7 R HA 0.213 4.553 4.340 0.000 0.000 0.343 7 R C -0.932 174.907 176.300 -0.768 0.000 1.227 7 R CA -0.255 55.489 56.100 -0.593 0.000 1.227 7 R CB 0.661 30.481 30.300 -0.801 0.000 1.436 7 R HN 0.208 nan 8.270 nan 0.000 0.595 8 T N -3.040 111.367 114.554 -0.245 0.000 2.792 8 T HA 0.291 4.641 4.350 0.000 0.000 0.303 8 T C 0.533 175.267 174.700 0.058 0.000 1.310 8 T CA -0.990 61.066 62.100 -0.073 0.000 1.007 8 T CB 2.019 70.835 68.868 -0.087 0.000 1.335 8 T HN 0.150 nan 8.240 nan 0.000 0.504 9 R N 0.702 121.252 120.500 0.084 0.000 2.103 9 R HA 0.031 4.371 4.340 0.000 0.000 0.234 9 R C 2.558 178.893 176.300 0.057 0.000 1.132 9 R CA 2.183 58.332 56.100 0.083 0.000 0.925 9 R CB -0.726 29.615 30.300 0.069 0.000 0.842 9 R HN 0.750 nan 8.270 nan 0.000 0.430 10 R N -1.025 119.501 120.500 0.043 0.000 2.096 10 R HA -0.055 4.285 4.340 0.000 0.000 0.235 10 R C 2.311 178.656 176.300 0.076 0.000 1.127 10 R CA 1.326 57.458 56.100 0.054 0.000 0.968 10 R CB -0.690 29.628 30.300 0.030 0.000 0.861 10 R HN 0.504 nan 8.270 nan 0.000 0.440 11 G N 1.368 110.185 108.800 0.028 0.000 2.476 11 G HA2 -0.322 3.638 3.960 0.000 0.000 0.218 11 G HA3 -0.322 3.638 3.960 0.000 0.000 0.218 11 G C 1.290 176.254 174.900 0.107 0.000 1.164 11 G CA 0.987 46.106 45.100 0.032 0.000 0.768 11 G HN 0.155 nan 8.290 nan 0.000 0.560 12 K N 0.449 120.889 120.400 0.067 0.000 1.985 12 K HA 0.059 4.379 4.320 0.000 0.000 0.210 12 K C 2.467 179.065 176.600 -0.004 0.000 1.047 12 K CA 0.899 57.205 56.287 0.032 0.000 0.932 12 K CB -0.707 31.803 32.500 0.018 0.000 0.716 12 K HN 0.414 nan 8.250 nan 0.000 0.439 13 I N -0.956 119.613 120.570 -0.003 0.000 2.143 13 I HA -0.344 3.826 4.170 0.000 0.000 0.245 13 I C 2.111 178.240 176.117 0.021 0.000 1.068 13 I CA 1.663 62.947 61.300 -0.027 0.000 1.326 13 I CB -0.410 37.604 38.000 0.024 0.000 1.028 13 I HN 0.306 nan 8.210 nan 0.000 0.412 14 W N 1.972 123.233 121.300 -0.066 0.000 2.329 14 W HA -0.174 4.486 4.660 -0.000 0.000 0.324 14 W C 2.684 179.169 176.519 -0.056 0.000 1.222 14 W CA 1.450 58.764 57.345 -0.051 0.000 1.270 14 W CB -0.231 29.205 29.460 -0.040 0.000 1.167 14 W HN -0.118 nan 8.180 nan 0.000 0.467 15 R N 0.340 120.982 120.500 0.238 0.000 2.357 15 R HA 0.007 4.347 4.340 0.000 0.000 0.202 15 R C 1.469 177.723 176.300 -0.076 0.000 1.047 15 R CA 0.911 57.055 56.100 0.074 0.000 1.034 15 R CB -1.029 29.362 30.300 0.153 0.000 0.875 15 R HN 0.449 nan 8.270 nan 0.000 0.473 16 G N 1.751 110.477 108.800 -0.123 0.000 2.233 16 G HA2 -0.345 3.615 3.960 0.000 0.000 0.270 16 G HA3 -0.345 3.615 3.960 0.000 0.000 0.270 16 G C 0.402 175.163 174.900 -0.232 0.000 1.011 16 G CA 1.053 46.042 45.100 -0.185 0.000 0.762 16 G HN 0.508 nan 8.290 nan 0.000 0.511 17 T N -3.025 111.404 114.554 -0.208 0.000 2.893 17 T HA 0.763 5.113 4.350 0.000 0.000 0.279 17 T C -0.220 174.243 174.700 -0.395 0.000 0.991 17 T CA -0.791 61.198 62.100 -0.184 0.000 0.950 17 T CB 2.005 70.859 68.868 -0.023 0.000 1.223 17 T HN 0.376 nan 8.240 nan 0.000 0.585 18 Y N -1.616 118.712 120.300 0.046 0.000 2.553 18 Y HA 0.680 5.230 4.550 0.000 0.000 0.347 18 Y C 0.696 176.625 175.900 0.049 0.000 1.019 18 Y CA -0.389 57.738 58.100 0.044 0.000 1.032 18 Y CB 2.676 41.152 38.460 0.027 0.000 1.284 18 Y HN 1.276 nan 8.280 nan 0.000 0.466 19 G N 0.914 109.847 108.800 0.222 0.000 2.356 19 G HA2 0.076 4.036 3.960 0.000 0.000 0.281 19 G HA3 0.076 4.036 3.960 0.000 0.000 0.281 19 G C -0.326 174.611 174.900 0.061 0.000 1.246 19 G CA -0.382 44.796 45.100 0.130 0.000 0.889 19 G HN 0.570 nan 8.290 nan 0.000 0.486 20 K N -0.865 119.520 120.400 -0.026 0.000 2.009 20 K HA -0.081 4.239 4.320 0.000 0.000 0.210 20 K C 2.020 178.461 176.600 -0.264 0.000 1.049 20 K CA 2.389 58.553 56.287 -0.205 0.000 0.929 20 K CB -0.426 31.834 32.500 -0.399 0.000 0.714 20 K HN 0.476 nan 8.250 nan 0.000 0.440 21 Y N -0.172 120.154 120.300 0.042 0.000 2.497 21 Y HA -0.004 4.546 4.550 0.000 0.000 0.292 21 Y C 0.899 176.828 175.900 0.048 0.000 1.137 21 Y CA 0.651 58.774 58.100 0.037 0.000 1.285 21 Y CB 0.268 38.744 38.460 0.027 0.000 0.991 21 Y HN 0.011 nan 8.280 nan 0.000 0.556 22 R N 0.690 121.287 120.500 0.161 0.000 2.850 22 R HA 0.284 4.624 4.340 0.000 0.000 0.266 22 R C -3.355 173.074 176.300 0.214 0.000 1.782 22 R CA -1.837 54.358 56.100 0.159 0.000 1.310 22 R CB 0.943 31.314 30.300 0.119 0.000 1.337 22 R HN -0.125 nan 8.270 nan 0.000 0.546 23 P HA 0.154 nan 4.420 nan 0.000 0.275 23 P C -0.236 177.133 177.300 0.115 0.000 1.228 23 P CA -0.355 62.809 63.100 0.106 0.000 0.786 23 P CB 0.693 32.416 31.700 0.038 0.000 0.927 24 R N 2.183 122.658 120.500 -0.042 0.000 2.386 24 R HA 0.023 4.363 4.340 0.000 0.000 0.216 24 R C 0.087 176.314 176.300 -0.122 0.000 1.119 24 R CA 0.404 56.343 56.100 -0.267 0.000 1.158 24 R CB -0.609 29.432 30.300 -0.432 0.000 1.057 24 R HN 0.544 nan 8.270 nan 0.000 0.489 25 K N 0.000 120.383 120.400 -0.029 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 25 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543