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 3e8c_1_H 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 0.000 174.757 174.700 0.095 0.000 1.109 5 T CA 0.000 62.147 62.100 0.079 0.000 1.349 5 T CB 0.000 68.930 68.868 0.103 0.000 0.612 6 T N 0.144 114.757 114.554 0.099 0.000 2.821 6 T HA -0.045 4.305 4.350 0.000 0.000 0.267 6 T C 1.381 176.182 174.700 0.167 0.000 1.046 6 T CA 1.729 63.891 62.100 0.105 0.000 1.139 6 T CB -0.602 68.308 68.868 0.070 0.000 0.871 6 T HN 0.606 nan 8.240 nan 0.000 0.454 7 Y N 2.290 122.633 120.300 0.072 0.000 2.114 7 Y HA -0.025 4.525 4.550 0.000 0.000 0.284 7 Y C 2.602 178.590 175.900 0.147 0.000 1.143 7 Y CA 0.995 59.166 58.100 0.119 0.000 1.135 7 Y CB -0.800 37.705 38.460 0.076 0.000 0.980 7 Y HN 0.177 nan 8.280 nan 0.000 0.499 8 A N -0.064 122.842 122.820 0.144 0.000 1.933 8 A HA -0.189 4.131 4.320 0.000 0.000 0.218 8 A C 1.951 179.531 177.584 -0.007 0.000 1.175 8 A CA 1.963 54.019 52.037 0.032 0.000 0.628 8 A CB -0.804 18.249 19.000 0.089 0.000 0.814 8 A HN 0.550 nan 8.150 nan 0.000 0.444 9 D N -1.175 119.252 120.400 0.045 0.000 2.144 9 D HA -0.118 4.522 4.640 0.000 0.000 0.199 9 D C 1.577 177.909 176.300 0.053 0.000 0.984 9 D CA 1.090 55.116 54.000 0.043 0.000 0.834 9 D CB -0.382 40.458 40.800 0.066 0.000 0.955 9 D HN 0.447 nan 8.370 nan 0.000 0.465 10 F N 1.588 121.479 119.950 -0.098 0.000 2.134 10 F HA -0.161 4.366 4.527 0.001 0.000 0.299 10 F C 1.995 177.700 175.800 -0.157 0.000 1.097 10 F CA 0.862 58.790 58.000 -0.120 0.000 1.264 10 F CB -0.121 38.800 39.000 -0.132 0.000 1.001 10 F HN -0.149 nan 8.300 nan 0.000 0.479 11 I N 0.648 121.012 120.570 -0.343 0.000 2.315 11 I HA -0.180 3.990 4.170 0.000 0.000 0.248 11 I C 2.735 178.697 176.117 -0.258 0.000 1.117 11 I CA 1.303 62.367 61.300 -0.393 0.000 1.404 11 I CB -2.253 35.557 38.000 -0.316 0.000 1.071 11 I HN 0.204 nan 8.210 nan 0.000 0.419 12 A N 0.809 123.533 122.820 -0.161 0.000 1.933 12 A HA -0.116 4.204 4.320 0.000 0.000 0.218 12 A C 1.591 179.112 177.584 -0.105 0.000 1.175 12 A CA 1.165 53.140 52.037 -0.102 0.000 0.628 12 A CB -0.784 18.184 19.000 -0.054 0.000 0.814 12 A HN 0.536 nan 8.150 nan 0.000 0.444 13 S N -0.088 115.540 115.700 -0.120 0.000 2.505 13 S HA 0.417 4.887 4.470 0.000 0.000 0.276 13 S C 0.865 175.358 174.600 -0.179 0.000 1.274 13 S CA -0.063 58.071 58.200 -0.110 0.000 1.053 13 S CB 1.192 64.356 63.200 -0.059 0.000 0.919 13 S HN 0.670 nan 8.310 nan 0.000 0.490 14 G N 2.776 111.500 108.800 -0.128 0.000 3.262 14 G HA2 0.066 4.026 3.960 0.000 0.000 0.222 14 G HA3 0.066 4.026 3.960 0.000 0.000 0.222 14 G C 0.696 175.511 174.900 -0.142 0.000 1.269 14 G CA -0.545 44.473 45.100 -0.136 0.000 1.032 14 G HN 0.782 nan 8.290 nan 0.000 0.502 15 R N 0.173 120.562 120.500 -0.183 0.000 2.791 15 R HA 0.092 4.432 4.340 0.000 0.000 0.357 15 R C 1.527 177.703 176.300 -0.207 0.000 1.173 15 R CA 0.411 56.437 56.100 -0.123 0.000 1.060 15 R CB 0.256 30.542 30.300 -0.023 0.000 1.406 15 R HN 0.353 nan 8.270 nan 0.000 0.580 16 T N -3.600 110.733 114.554 -0.367 0.000 3.065 16 T HA 0.097 4.447 4.350 0.000 0.000 0.252 16 T C 1.173 175.807 174.700 -0.110 0.000 1.099 16 T CA 0.070 61.926 62.100 -0.408 0.000 1.063 16 T CB 0.513 69.033 68.868 -0.579 0.000 0.948 16 T HN 0.195 nan 8.240 nan 0.000 0.506 17 G N 0.979 109.729 108.800 -0.084 0.000 2.588 17 G HA2 0.465 4.425 3.960 0.000 0.000 0.281 17 G HA3 0.465 4.425 3.960 0.000 0.000 0.281 17 G C -0.437 174.466 174.900 0.006 0.000 1.236 17 G CA -1.184 43.898 45.100 -0.030 0.000 0.969 17 G HN 0.382 nan 8.290 nan 0.000 0.504 18 R N -0.058 120.449 120.500 0.012 0.000 2.502 18 R HA 0.076 4.416 4.340 0.000 0.000 0.292 18 R C -0.051 176.262 176.300 0.023 0.000 0.998 18 R CA 0.395 56.508 56.100 0.022 0.000 1.056 18 R CB 0.446 30.757 30.300 0.018 0.000 0.939 18 R HN 0.350 nan 8.270 nan 0.000 0.411 19 R N 2.590 123.109 120.500 0.032 0.000 2.229 19 R HA 0.158 4.499 4.340 0.000 0.000 0.328 19 R C -0.260 176.060 176.300 0.033 0.000 1.009 19 R CA -0.618 55.502 56.100 0.033 0.000 0.864 19 R CB 0.683 31.008 30.300 0.042 0.000 1.085 19 R HN 0.481 nan 8.270 nan 0.000 0.453 20 N N 1.426 120.147 118.700 0.035 0.000 2.525 20 N HA 0.145 4.885 4.740 0.000 0.000 0.271 20 N C -0.049 175.493 175.510 0.054 0.000 1.194 20 N CA -0.086 52.991 53.050 0.046 0.000 0.964 20 N CB 1.073 39.597 38.487 0.061 0.000 1.126 20 N HN 0.607 nan 8.380 nan 0.000 0.452 21 A N 1.481 124.338 122.820 0.061 0.000 2.386 21 A HA 0.359 4.680 4.320 0.000 0.000 0.246 21 A C 0.733 178.382 177.584 0.108 0.000 1.089 21 A CA -0.449 51.628 52.037 0.067 0.000 0.790 21 A CB -0.081 18.954 19.000 0.059 0.000 1.042 21 A HN 0.738 nan 8.150 nan 0.000 0.497 22 I N -1.132 119.486 120.570 0.080 0.000 2.664 22 I HA 0.608 4.779 4.170 0.000 0.000 0.308 22 I C 0.415 176.606 176.117 0.125 0.000 0.984 22 I CA -0.791 60.538 61.300 0.049 0.000 1.213 22 I CB 1.175 39.161 38.000 -0.024 0.000 1.379 22 I HN 0.926 nan 8.210 nan 0.000 0.501 23 H N 1.921 120.992 119.070 0.003 0.000 4.914 23 H HA 0.327 4.883 4.556 0.000 0.000 0.268 23 H C -0.613 174.716 175.328 0.002 0.000 1.306 23 H CA -0.346 55.703 56.048 0.002 0.000 0.504 23 H CB -1.283 28.480 29.762 0.002 0.000 1.445 23 H HN 0.693 nan 8.280 nan 0.000 0.482 24 D N 0.000 120.411 120.400 0.018 0.000 0.000 24 D HA 0.000 4.640 4.640 0.000 0.000 0.000 24 D CA 0.000 54.001 54.000 0.002 0.000 0.000 24 D CB 0.000 40.839 40.800 0.065 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000