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 1cdk_1_J DATA FIRST_RESID 1 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.754 174.700 0.090 0.000 1.109 1 T CA 0.000 62.146 62.100 0.077 0.000 1.349 1 T CB 0.000 68.928 68.868 0.100 0.000 0.612 2 T N 0.422 115.035 114.554 0.098 0.000 2.701 2 T HA -0.063 4.287 4.350 0.000 0.000 0.263 2 T C 1.443 176.231 174.700 0.147 0.000 1.040 2 T CA 1.914 64.073 62.100 0.098 0.000 1.147 2 T CB -0.816 68.094 68.868 0.070 0.000 0.865 2 T HN 0.642 nan 8.240 nan 0.000 0.426 3 Y N 2.328 122.679 120.300 0.085 0.000 2.181 3 Y HA -0.214 4.337 4.550 0.001 0.000 0.284 3 Y C 2.546 178.537 175.900 0.152 0.000 1.179 3 Y CA 1.112 59.296 58.100 0.140 0.000 1.179 3 Y CB -0.713 37.803 38.460 0.092 0.000 0.973 3 Y HN 0.210 nan 8.280 nan 0.000 0.519 4 A N -0.179 122.701 122.820 0.101 0.000 1.898 4 A HA -0.161 4.160 4.320 0.000 0.000 0.216 4 A C 1.936 179.503 177.584 -0.030 0.000 1.181 4 A CA 1.834 53.886 52.037 0.025 0.000 0.620 4 A CB -0.675 18.371 19.000 0.077 0.000 0.819 4 A HN 0.552 nan 8.150 nan 0.000 0.442 5 D N -1.186 119.227 120.400 0.021 0.000 2.183 5 D HA -0.081 4.559 4.640 0.000 0.000 0.203 5 D C 1.578 177.898 176.300 0.033 0.000 0.969 5 D CA 0.940 54.953 54.000 0.021 0.000 0.842 5 D CB -0.338 40.489 40.800 0.044 0.000 0.957 5 D HN 0.465 nan 8.370 nan 0.000 0.484 6 F N 2.117 121.988 119.950 -0.132 0.000 2.060 6 F HA -0.138 4.390 4.527 0.000 0.000 0.295 6 F C 2.056 177.735 175.800 -0.201 0.000 1.120 6 F CA 0.833 58.742 58.000 -0.153 0.000 1.205 6 F CB -0.339 38.560 39.000 -0.168 0.000 0.986 6 F HN -0.223 nan 8.300 nan 0.000 0.470 7 I N 1.086 121.362 120.570 -0.490 0.000 2.399 7 I HA -0.276 3.895 4.170 0.000 0.000 0.254 7 I C 2.489 178.396 176.117 -0.350 0.000 1.146 7 I CA 1.532 62.505 61.300 -0.545 0.000 1.412 7 I CB -2.241 35.430 38.000 -0.548 0.000 1.076 7 I HN 0.319 nan 8.210 nan 0.000 0.432 8 A N -0.490 122.190 122.820 -0.234 0.000 2.178 8 A HA 0.081 4.401 4.320 0.000 0.000 0.211 8 A C 1.650 179.142 177.584 -0.154 0.000 1.157 8 A CA 0.073 52.016 52.037 -0.157 0.000 0.780 8 A CB -0.195 18.751 19.000 -0.090 0.000 0.828 8 A HN 0.335 nan 8.150 nan 0.000 0.476 9 S N -0.899 114.684 115.700 -0.195 0.000 2.606 9 S HA 0.328 4.799 4.470 0.000 0.000 0.257 9 S C 1.514 176.010 174.600 -0.175 0.000 1.327 9 S CA 0.162 58.268 58.200 -0.157 0.000 0.984 9 S CB 0.799 63.899 63.200 -0.167 0.000 0.941 9 S HN 0.514 nan 8.310 nan 0.000 0.576 10 G N -0.288 108.445 108.800 -0.113 0.000 2.985 10 G HA2 0.055 4.016 3.960 0.000 0.000 0.209 10 G HA3 0.055 4.016 3.960 0.000 0.000 0.209 10 G C 0.454 175.300 174.900 -0.090 0.000 1.165 10 G CA -0.147 44.898 45.100 -0.091 0.000 0.776 10 G HN 0.529 nan 8.290 nan 0.000 0.541 11 R N 0.491 120.926 120.500 -0.108 0.000 2.989 11 R HA 0.182 4.522 4.340 0.000 0.000 0.340 11 R C 1.126 177.369 176.300 -0.095 0.000 1.205 11 R CA 0.269 56.338 56.100 -0.052 0.000 1.235 11 R CB 0.385 30.706 30.300 0.035 0.000 1.394 11 R HN 0.260 nan 8.270 nan 0.000 0.598 12 T N -3.882 110.525 114.554 -0.245 0.000 3.014 12 T HA 0.146 4.496 4.350 0.000 0.000 0.250 12 T C 1.161 175.800 174.700 -0.101 0.000 1.060 12 T CA 0.061 61.957 62.100 -0.340 0.000 1.040 12 T CB 0.674 69.237 68.868 -0.509 0.000 0.971 12 T HN 0.249 nan 8.240 nan 0.000 0.497 13 G N 1.113 109.875 108.800 -0.063 0.000 2.525 13 G HA2 0.523 4.484 3.960 0.000 0.000 0.287 13 G HA3 0.523 4.484 3.960 0.000 0.000 0.287 13 G C -0.568 174.342 174.900 0.017 0.000 1.350 13 G CA -1.317 43.773 45.100 -0.017 0.000 1.039 13 G HN 0.375 nan 8.290 nan 0.000 0.513 14 R N -0.020 120.492 120.500 0.021 0.000 2.484 14 R HA 0.140 4.480 4.340 0.000 0.000 0.293 14 R C -0.124 176.194 176.300 0.030 0.000 1.023 14 R CA 0.303 56.421 56.100 0.030 0.000 1.037 14 R CB 0.506 30.821 30.300 0.025 0.000 0.951 14 R HN 0.334 nan 8.270 nan 0.000 0.418 15 R N 2.681 123.204 120.500 0.038 0.000 2.207 15 R HA 0.139 4.479 4.340 0.000 0.000 0.334 15 R C -0.231 176.090 176.300 0.035 0.000 1.013 15 R CA -0.343 55.779 56.100 0.037 0.000 0.858 15 R CB 0.858 31.185 30.300 0.044 0.000 1.094 15 R HN 0.621 nan 8.270 nan 0.000 0.457 16 N N 0.639 119.362 118.700 0.038 0.000 2.483 16 N HA 0.282 5.022 4.740 0.000 0.000 0.269 16 N C -0.362 175.178 175.510 0.050 0.000 1.209 16 N CA -0.526 52.553 53.050 0.049 0.000 0.969 16 N CB 0.992 39.520 38.487 0.068 0.000 1.173 16 N HN 0.538 nan 8.380 nan 0.000 0.475 17 A N 1.171 124.029 122.820 0.062 0.000 2.386 17 A HA 0.287 4.608 4.320 0.000 0.000 0.248 17 A C 0.460 178.083 177.584 0.065 0.000 1.082 17 A CA -0.553 51.517 52.037 0.055 0.000 0.789 17 A CB -0.196 18.836 19.000 0.054 0.000 1.025 17 A HN 0.718 nan 8.150 nan 0.000 0.490 18 I N 0.460 121.044 120.570 0.023 0.000 2.710 18 I HA 0.209 4.379 4.170 0.000 0.000 0.286 18 I C 0.819 176.955 176.117 0.033 0.000 1.181 18 I CA 0.286 61.572 61.300 -0.024 0.000 1.430 18 I CB 0.303 38.278 38.000 -0.041 0.000 1.367 18 I HN 0.900 nan 8.210 nan 0.000 0.577 19 H N 1.686 120.759 119.070 0.004 0.000 3.680 19 H HA 0.434 4.990 4.556 -0.001 0.000 0.260 19 H C -0.756 174.574 175.328 0.003 0.000 1.183 19 H CA -0.487 55.563 56.048 0.003 0.000 1.159 19 H CB 0.730 30.493 29.762 0.003 0.000 1.567 19 H HN 0.637 nan 8.280 nan 0.000 0.648 20 D N 0.000 120.301 120.400 -0.165 0.000 0.000 20 D HA 0.000 4.640 4.640 0.000 0.000 0.000 20 D CA 0.000 53.955 54.000 -0.075 0.000 0.000 20 D CB 0.000 40.756 40.800 -0.073 0.000 0.000 20 D HN 0.000 nan 8.370 nan 0.000 0.000