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 1q2j_13_A DATA FIRST_RESID 2 DATA SEQUENCE RccNGRRGcS SRWcRDHSRc c 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 R HA 0.000 4.331 4.340 -0.014 0.000 0.208 2 R C 0.000 176.346 176.300 0.076 0.000 0.893 2 R CA 0.000 56.130 56.100 0.050 0.000 0.921 2 R CB 0.000 30.152 30.300 -0.247 0.000 0.687 3 c N 1.991 120.719 118.600 0.213 0.000 3.297 3 c HA 0.103 4.719 4.570 0.077 0.000 0.533 3 c C -0.579 173.588 174.090 0.128 0.000 1.228 3 c CA -0.165 56.259 56.329 0.158 0.000 1.402 3 c CB -3.081 39.579 42.510 0.251 0.000 1.728 3 c HN 0.270 8.786 8.230 0.477 0.000 0.637 4 c N -1.107 117.550 118.600 0.095 0.000 3.543 4 c HA 0.147 4.756 4.570 0.065 0.000 0.281 4 c C -0.413 173.705 174.090 0.047 0.000 2.362 4 c CA 0.450 56.822 56.329 0.071 0.000 1.649 4 c CB -0.578 41.982 42.510 0.084 0.000 3.429 4 c HN 0.503 8.695 8.230 0.082 0.087 0.407 5 N N 0.531 119.252 118.700 0.036 0.000 2.338 5 N HA 0.301 5.055 4.740 0.023 0.000 0.251 5 N C -0.463 175.056 175.510 0.016 0.000 1.199 5 N CA 0.344 53.408 53.050 0.022 0.000 0.879 5 N CB 0.718 39.214 38.487 0.015 0.000 1.159 5 N HN 0.276 8.678 8.380 0.036 0.000 0.514 6 G N -0.526 108.285 108.800 0.019 0.000 2.494 6 G HA2 -0.005 3.961 3.960 0.011 0.000 0.308 6 G HA3 -0.005 3.961 3.960 0.011 0.000 0.308 6 G C -1.559 173.351 174.900 0.017 0.000 1.263 6 G CA 0.312 45.420 45.100 0.014 0.000 0.840 6 G HN -0.554 7.680 8.290 0.025 0.071 0.479 7 R N -1.485 119.023 120.500 0.014 0.000 2.426 7 R HA 0.260 4.610 4.340 0.017 0.000 0.263 7 R C 0.489 176.799 176.300 0.018 0.000 0.961 7 R CA 0.016 56.125 56.100 0.015 0.000 1.086 7 R CB 0.087 30.393 30.300 0.011 0.000 1.186 7 R HN 0.218 8.495 8.270 0.011 0.000 0.537 8 R N -0.044 120.468 120.500 0.021 0.000 2.009 8 R HA 0.016 4.369 4.340 0.021 0.000 0.213 8 R C 1.360 177.682 176.300 0.036 0.000 1.297 8 R CA 0.700 56.815 56.100 0.025 0.000 1.008 8 R CB 0.163 30.477 30.300 0.023 0.000 0.852 8 R HN -0.387 7.815 8.270 0.021 0.081 0.475 9 G N -1.464 107.365 108.800 0.049 0.000 4.526 9 G HA2 -0.367 3.935 3.960 0.077 0.000 0.217 9 G HA3 -0.367 3.726 3.960 0.051 -0.103 0.217 9 G C -0.190 174.759 174.900 0.080 0.000 1.428 9 G CA 0.685 45.824 45.100 0.064 0.000 0.928 9 G HN 0.317 8.636 8.290 0.049 0.000 0.639 10 c N 3.209 121.846 118.600 0.062 0.000 2.203 10 c HA 0.330 4.953 4.570 0.088 0.000 0.413 10 c C 0.715 174.842 174.090 0.062 0.000 1.054 10 c CA -1.084 55.285 56.329 0.067 0.000 1.496 10 c CB -2.313 40.225 42.510 0.047 0.000 1.573 10 c HN -0.135 8.063 8.230 0.048 0.061 0.498 11 S N 3.712 119.457 115.700 0.074 0.000 2.439 11 S HA -0.080 4.411 4.470 0.034 0.000 0.224 11 S C -0.159 174.472 174.600 0.051 0.000 1.029 11 S CA 1.982 60.211 58.200 0.049 0.000 0.946 11 S CB 0.389 63.610 63.200 0.035 0.000 0.797 11 S HN 0.586 8.958 8.310 0.102 0.000 0.504 12 S N -1.280 114.471 115.700 0.084 0.000 3.888 12 S HA 0.099 4.603 4.470 0.056 0.000 0.307 12 S C -1.160 173.502 174.600 0.104 0.000 1.122 12 S CA -0.812 57.437 58.200 0.081 0.000 1.197 12 S CB 0.610 63.856 63.200 0.077 0.000 1.533 12 S HN -0.833 7.548 8.310 0.118 0.000 0.696 13 R N 0.641 121.211 120.500 0.117 0.000 2.312 13 R HA 0.192 4.582 4.340 0.083 0.000 0.205 13 R C 0.065 176.455 176.300 0.150 0.000 0.904 13 R CA 0.828 56.993 56.100 0.109 0.000 1.052 13 R CB 0.243 30.595 30.300 0.087 0.000 1.014 13 R HN 0.231 8.570 8.270 0.116 0.000 0.503 14 W N -1.471 119.803 121.300 -0.043 0.000 2.658 14 W HA -0.038 4.578 4.660 -0.074 0.000 0.263 14 W C -0.363 176.044 176.519 -0.187 0.000 1.274 14 W CA 0.660 57.907 57.345 -0.163 0.000 1.343 14 W CB 0.092 29.397 29.460 -0.259 0.000 1.106 14 W HN -0.441 7.871 8.180 0.303 0.050 0.615 15 c N -0.939 117.827 118.600 0.276 0.000 3.247 15 c HA 0.238 4.850 4.570 0.070 0.000 0.573 15 c C 0.034 174.152 174.090 0.046 0.000 1.106 15 c CA -0.871 55.571 56.329 0.189 0.000 1.209 15 c CB -3.023 39.658 42.510 0.285 0.000 1.460 15 c HN -0.059 8.360 8.230 0.314 0.000 0.634 16 R N 1.820 122.321 120.500 0.001 0.000 3.275 16 R HA 0.115 4.449 4.340 -0.010 0.000 0.154 16 R C 0.256 176.494 176.300 -0.104 0.000 0.843 16 R CA 1.125 57.212 56.100 -0.021 0.000 1.027 16 R CB 1.157 31.448 30.300 -0.015 0.000 1.423 16 R HN -0.203 8.000 8.270 0.001 0.067 0.530 17 D N -2.500 117.745 120.400 -0.258 0.000 2.336 17 D HA 0.080 4.535 4.640 -0.308 0.000 0.228 17 D C 0.178 176.023 176.300 -0.757 0.000 1.120 17 D CA 1.430 55.117 54.000 -0.521 0.000 0.839 17 D CB 0.052 40.468 40.800 -0.640 0.000 0.932 17 D HN 0.269 8.517 8.370 -0.203 0.000 0.509 18 H N -3.818 114.957 119.070 -0.492 0.000 2.312 18 H HA 0.170 4.559 4.556 -0.279 0.000 0.215 18 H C -0.158 175.035 175.328 -0.225 0.000 0.870 18 H CA -0.012 55.756 56.048 -0.467 0.000 0.982 18 H CB 1.088 30.170 29.762 -1.134 0.000 1.330 18 H HN -0.082 8.025 8.280 -0.143 0.087 0.399 19 S N 0.937 116.617 115.700 -0.033 0.000 2.411 19 S HA 0.085 4.632 4.470 0.128 0.000 0.294 19 S C 0.420 175.043 174.600 0.038 0.000 1.115 19 S CA -0.188 58.067 58.200 0.092 0.000 1.071 19 S CB -0.130 63.194 63.200 0.206 0.000 0.967 19 S HN -0.100 8.121 8.310 -0.148 0.000 0.488 20 R N 6.348 126.866 120.500 0.029 0.000 4.980 20 R HA -0.057 4.280 4.340 -0.005 0.000 0.190 20 R C -1.146 175.168 176.300 0.023 0.000 2.095 20 R CA 0.558 56.665 56.100 0.011 0.000 1.717 20 R CB -1.921 28.383 30.300 0.007 0.000 1.337 20 R HN 0.646 8.941 8.270 0.040 0.000 0.820 21 c N -2.031 116.589 118.600 0.034 0.000 3.151 21 c HA 0.238 4.824 4.570 0.027 0.000 0.249 21 c C -2.051 172.061 174.090 0.035 0.000 2.249 21 c CA -0.579 55.772 56.329 0.036 0.000 1.517 21 c CB -0.209 42.331 42.510 0.050 0.000 2.989 21 c HN 0.548 8.698 8.230 0.038 0.103 0.476 22 c N 0.000 118.615 118.600 0.025 0.000 2.653 22 c HA 0.000 4.586 4.570 0.027 0.000 0.325 22 c CA 0.000 56.343 56.329 0.023 0.000 1.963 22 c CB 0.000 42.529 42.510 0.031 0.000 2.134 22 c HN 0.000 8.240 8.230 0.016 0.000 0.568