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 1smh_1_B DATA FIRST_RESID 5 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.758 174.700 0.096 0.000 1.109 5 T CA 0.000 62.151 62.100 0.085 0.000 1.349 5 T CB 0.000 68.941 68.868 0.122 0.000 0.612 6 T N 0.700 115.311 114.554 0.094 0.000 2.759 6 T HA -0.099 4.251 4.350 0.000 0.000 0.269 6 T C 1.403 176.190 174.700 0.144 0.000 1.042 6 T CA 2.085 64.241 62.100 0.094 0.000 1.140 6 T CB -0.700 68.205 68.868 0.062 0.000 0.864 6 T HN 0.677 nan 8.240 nan 0.000 0.455 7 Y N 2.240 122.577 120.300 0.061 0.000 2.128 7 Y HA -0.082 4.468 4.550 0.000 0.000 0.284 7 Y C 2.520 178.499 175.900 0.132 0.000 1.154 7 Y CA 1.049 59.212 58.100 0.105 0.000 1.149 7 Y CB -0.726 37.774 38.460 0.067 0.000 0.976 7 Y HN 0.173 nan 8.280 nan 0.000 0.505 8 A N 0.316 123.159 122.820 0.039 0.000 1.902 8 A HA -0.192 4.128 4.320 0.000 0.000 0.217 8 A C 1.917 179.456 177.584 -0.076 0.000 1.181 8 A CA 1.975 53.971 52.037 -0.068 0.000 0.623 8 A CB -0.837 18.192 19.000 0.048 0.000 0.818 8 A HN 0.591 nan 8.150 nan 0.000 0.443 9 D N -1.100 119.303 120.400 0.004 0.000 2.144 9 D HA -0.123 4.517 4.640 0.000 0.000 0.199 9 D C 1.604 177.924 176.300 0.033 0.000 0.984 9 D CA 1.133 55.143 54.000 0.017 0.000 0.834 9 D CB -0.451 40.376 40.800 0.046 0.000 0.955 9 D HN 0.449 nan 8.370 nan 0.000 0.465 10 F N 1.654 121.535 119.950 -0.115 0.000 2.102 10 F HA -0.156 4.371 4.527 0.000 0.000 0.298 10 F C 2.072 177.775 175.800 -0.161 0.000 1.105 10 F CA 0.912 58.842 58.000 -0.117 0.000 1.239 10 F CB -0.170 38.767 39.000 -0.104 0.000 0.991 10 F HN -0.163 nan 8.300 nan 0.000 0.474 11 I N 0.487 120.869 120.570 -0.313 0.000 2.394 11 I HA -0.171 3.999 4.170 0.000 0.000 0.251 11 I C 2.478 178.414 176.117 -0.301 0.000 1.136 11 I CA 1.380 62.427 61.300 -0.422 0.000 1.425 11 I CB -2.033 35.675 38.000 -0.488 0.000 1.079 11 I HN 0.238 nan 8.210 nan 0.000 0.425 12 A N 0.356 123.049 122.820 -0.212 0.000 2.208 12 A HA 0.031 4.351 4.320 0.000 0.000 0.209 12 A C 1.503 179.004 177.584 -0.137 0.000 1.161 12 A CA 0.465 52.416 52.037 -0.143 0.000 0.782 12 A CB -0.384 18.562 19.000 -0.090 0.000 0.816 12 A HN 0.489 nan 8.150 nan 0.000 0.477 13 S N -1.210 114.381 115.700 -0.182 0.000 2.624 13 S HA 0.441 4.911 4.470 0.000 0.000 0.263 13 S C 1.056 175.550 174.600 -0.176 0.000 1.287 13 S CA 0.088 58.197 58.200 -0.151 0.000 0.990 13 S CB 1.189 64.312 63.200 -0.128 0.000 0.950 13 S HN 0.526 nan 8.310 nan 0.000 0.561 14 G N -0.181 108.548 108.800 -0.119 0.000 3.262 14 G HA2 0.154 4.114 3.960 0.000 0.000 0.228 14 G HA3 0.154 4.114 3.960 0.000 0.000 0.228 14 G C 0.751 175.585 174.900 -0.110 0.000 1.197 14 G CA -0.481 44.556 45.100 -0.105 0.000 0.819 14 G HN 0.585 nan 8.290 nan 0.000 0.531 15 R N 0.321 120.725 120.500 -0.159 0.000 2.613 15 R HA 0.087 4.427 4.340 0.000 0.000 0.361 15 R C 1.565 177.757 176.300 -0.180 0.000 1.072 15 R CA 0.597 56.641 56.100 -0.094 0.000 1.089 15 R CB 0.296 30.616 30.300 0.033 0.000 1.343 15 R HN 0.377 nan 8.270 nan 0.000 0.571 16 T N -3.586 110.754 114.554 -0.358 0.000 3.060 16 T HA 0.146 4.496 4.350 0.000 0.000 0.249 16 T C 1.082 175.716 174.700 -0.110 0.000 1.079 16 T CA 0.081 61.962 62.100 -0.366 0.000 1.013 16 T CB 0.600 69.124 68.868 -0.573 0.000 0.975 16 T HN 0.122 nan 8.240 nan 0.000 0.518 17 G N 1.053 109.805 108.800 -0.080 0.000 2.588 17 G HA2 0.461 4.421 3.960 0.000 0.000 0.281 17 G HA3 0.461 4.421 3.960 0.000 0.000 0.281 17 G C -0.440 174.463 174.900 0.004 0.000 1.236 17 G CA -1.204 43.877 45.100 -0.031 0.000 0.969 17 G HN 0.428 nan 8.290 nan 0.000 0.504 18 R N 0.025 120.531 120.500 0.010 0.000 2.502 18 R HA 0.057 4.398 4.340 0.000 0.000 0.292 18 R C 0.088 176.399 176.300 0.019 0.000 0.998 18 R CA 0.466 56.578 56.100 0.021 0.000 1.056 18 R CB 0.369 30.680 30.300 0.018 0.000 0.939 18 R HN 0.364 nan 8.270 nan 0.000 0.411 19 R N 2.477 122.994 120.500 0.029 0.000 2.297 19 R HA 0.160 4.500 4.340 0.000 0.000 0.308 19 R C -0.169 176.145 176.300 0.023 0.000 1.029 19 R CA -0.693 55.423 56.100 0.026 0.000 0.929 19 R CB 0.721 31.044 30.300 0.038 0.000 1.046 19 R HN 0.485 nan 8.270 nan 0.000 0.461 20 N N 1.213 119.922 118.700 0.015 0.000 2.525 20 N HA 0.160 4.900 4.740 0.000 0.000 0.271 20 N C -0.286 175.229 175.510 0.009 0.000 1.194 20 N CA -0.103 52.957 53.050 0.017 0.000 0.964 20 N CB 1.266 39.757 38.487 0.007 0.000 1.126 20 N HN 0.613 nan 8.380 nan 0.000 0.452 21 A N 1.647 124.485 122.820 0.030 0.000 2.351 21 A HA 0.433 4.753 4.320 0.000 0.000 0.257 21 A C 0.687 178.208 177.584 -0.104 0.000 1.087 21 A CA -0.612 51.437 52.037 0.020 0.000 0.798 21 A CB 0.043 19.108 19.000 0.108 0.000 1.033 21 A HN 0.741 nan 8.150 nan 0.000 0.488 22 I N -1.422 119.067 120.570 -0.135 0.000 2.664 22 I HA 0.672 4.843 4.170 0.000 0.000 0.308 22 I C -0.057 175.898 176.117 -0.270 0.000 0.984 22 I CA -0.634 60.485 61.300 -0.302 0.000 1.213 22 I CB 1.372 39.279 38.000 -0.157 0.000 1.379 22 I HN 0.855 nan 8.210 nan 0.000 0.501 23 H N 0.280 119.352 119.070 0.004 0.000 3.540 23 H HA 0.435 4.991 4.556 0.000 0.000 0.259 23 H C -0.391 174.939 175.328 0.003 0.000 1.197 23 H CA -0.629 55.421 56.048 0.003 0.000 1.136 23 H CB 0.013 29.777 29.762 0.003 0.000 1.605 23 H HN 0.614 nan 8.280 nan 0.000 0.657 24 D N 0.000 120.402 120.400 0.003 0.000 0.000 24 D HA 0.000 4.640 4.640 0.000 0.000 0.000 24 D CA 0.000 54.012 54.000 0.020 0.000 0.000 24 D CB 0.000 40.801 40.800 0.002 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000