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 2uw0_1_I 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 0.096 0.000 1.109 5 T CA 0.000 62.153 62.100 0.087 0.000 1.349 5 T CB 0.000 68.946 68.868 0.130 0.000 0.612 6 T N 0.579 115.193 114.554 0.099 0.000 2.788 6 T HA -0.072 4.280 4.350 0.003 0.000 0.268 6 T C 1.414 176.205 174.700 0.150 0.000 1.044 6 T CA 1.936 64.095 62.100 0.098 0.000 1.139 6 T CB -0.682 68.228 68.868 0.070 0.000 0.867 6 T HN 0.655 nan 8.240 nan 0.000 0.454 7 Y N 2.450 122.793 120.300 0.071 0.000 2.081 7 Y HA -0.160 4.391 4.550 0.002 0.000 0.280 7 Y C 2.545 178.527 175.900 0.136 0.000 1.163 7 Y CA 1.156 59.324 58.100 0.113 0.000 1.135 7 Y CB -0.848 37.656 38.460 0.074 0.000 0.970 7 Y HN 0.177 nan 8.280 nan 0.000 0.498 8 A N 0.112 122.931 122.820 -0.002 0.000 1.933 8 A HA -0.188 4.134 4.320 0.003 0.000 0.218 8 A C 1.937 179.463 177.584 -0.096 0.000 1.175 8 A CA 1.954 53.928 52.037 -0.105 0.000 0.628 8 A CB -0.830 18.188 19.000 0.030 0.000 0.814 8 A HN 0.588 nan 8.150 nan 0.000 0.444 9 D N -1.167 119.226 120.400 -0.011 0.000 2.144 9 D HA -0.113 4.529 4.640 0.003 0.000 0.200 9 D C 1.587 177.896 176.300 0.015 0.000 0.978 9 D CA 1.087 55.090 54.000 0.005 0.000 0.833 9 D CB -0.406 40.418 40.800 0.041 0.000 0.961 9 D HN 0.454 nan 8.370 nan 0.000 0.470 10 F N 1.650 121.527 119.950 -0.121 0.000 2.075 10 F HA -0.148 4.380 4.527 0.002 0.000 0.297 10 F C 2.068 177.768 175.800 -0.167 0.000 1.113 10 F CA 0.937 58.865 58.000 -0.121 0.000 1.218 10 F CB -0.204 38.737 39.000 -0.098 0.000 0.984 10 F HN -0.168 nan 8.300 nan 0.000 0.472 11 I N 0.638 120.963 120.570 -0.407 0.000 2.493 11 I HA -0.189 3.983 4.170 0.003 0.000 0.254 11 I C 2.502 178.415 176.117 -0.341 0.000 1.160 11 I CA 1.394 62.403 61.300 -0.485 0.000 1.445 11 I CB -2.106 35.585 38.000 -0.515 0.000 1.086 11 I HN 0.255 nan 8.210 nan 0.000 0.433 12 A N 0.447 123.120 122.820 -0.245 0.000 2.169 12 A HA 0.017 4.339 4.320 0.003 0.000 0.212 12 A C 1.504 178.994 177.584 -0.157 0.000 1.153 12 A CA 0.479 52.417 52.037 -0.164 0.000 0.756 12 A CB -0.404 18.533 19.000 -0.105 0.000 0.813 12 A HN 0.499 nan 8.150 nan 0.000 0.471 13 S N -1.135 114.442 115.700 -0.205 0.000 2.614 13 S HA 0.427 4.899 4.470 0.003 0.000 0.265 13 S C 1.043 175.532 174.600 -0.185 0.000 1.303 13 S CA 0.061 58.163 58.200 -0.163 0.000 1.000 13 S CB 1.238 64.357 63.200 -0.135 0.000 0.935 13 S HN 0.536 nan 8.310 nan 0.000 0.551 14 G N 0.184 108.912 108.800 -0.119 0.000 3.262 14 G HA2 0.158 4.120 3.960 0.003 0.000 0.228 14 G HA3 0.158 4.120 3.960 0.003 0.000 0.228 14 G C 0.564 175.404 174.900 -0.100 0.000 1.197 14 G CA -0.537 44.501 45.100 -0.104 0.000 0.819 14 G HN 0.623 nan 8.290 nan 0.000 0.531 15 R N 0.662 121.082 120.500 -0.133 0.000 2.816 15 R HA 0.117 4.459 4.340 0.003 0.000 0.382 15 R C 1.094 177.316 176.300 -0.128 0.000 1.140 15 R CA 0.345 56.404 56.100 -0.068 0.000 1.050 15 R CB -0.243 30.078 30.300 0.035 0.000 1.396 15 R HN 0.303 nan 8.270 nan 0.000 0.583 16 T N -3.664 110.722 114.554 -0.280 0.000 3.022 16 T HA 0.149 4.500 4.350 0.003 0.000 0.250 16 T C 1.061 175.716 174.700 -0.076 0.000 1.060 16 T CA 0.169 62.083 62.100 -0.311 0.000 1.013 16 T CB 0.644 69.192 68.868 -0.532 0.000 0.982 16 T HN 0.194 nan 8.240 nan 0.000 0.508 17 G N 0.991 109.757 108.800 -0.058 0.000 2.543 17 G HA2 0.514 4.476 3.960 0.003 0.000 0.290 17 G HA3 0.514 4.476 3.960 0.003 0.000 0.290 17 G C -0.529 174.379 174.900 0.014 0.000 1.310 17 G CA -1.284 43.806 45.100 -0.017 0.000 1.025 17 G HN 0.398 nan 8.290 nan 0.000 0.502 18 R N 0.016 120.525 120.500 0.015 0.000 2.484 18 R HA 0.109 4.451 4.340 0.003 0.000 0.293 18 R C -0.057 176.256 176.300 0.022 0.000 1.023 18 R CA 0.373 56.488 56.100 0.024 0.000 1.037 18 R CB 0.476 30.787 30.300 0.019 0.000 0.951 18 R HN 0.351 nan 8.270 nan 0.000 0.418 19 R N 2.396 122.914 120.500 0.031 0.000 2.265 19 R HA 0.177 4.519 4.340 0.003 0.000 0.319 19 R C -0.200 176.114 176.300 0.024 0.000 1.006 19 R CA -0.732 55.385 56.100 0.028 0.000 0.880 19 R CB 0.779 31.103 30.300 0.040 0.000 1.077 19 R HN 0.480 nan 8.270 nan 0.000 0.454 20 N N 1.284 119.994 118.700 0.017 0.000 2.525 20 N HA 0.130 4.872 4.740 0.003 0.000 0.271 20 N C -0.161 175.361 175.510 0.020 0.000 1.194 20 N CA -0.034 53.027 53.050 0.018 0.000 0.964 20 N CB 1.136 39.628 38.487 0.008 0.000 1.126 20 N HN 0.626 nan 8.380 nan 0.000 0.452 21 A N 1.432 124.273 122.820 0.034 0.000 2.366 21 A HA 0.422 4.744 4.320 0.003 0.000 0.249 21 A C 0.551 178.149 177.584 0.024 0.000 1.084 21 A CA -0.358 51.705 52.037 0.044 0.000 0.794 21 A CB -0.140 18.904 19.000 0.074 0.000 1.034 21 A HN 0.727 nan 8.150 nan 0.000 0.491 22 I N -1.462 119.118 120.570 0.016 0.000 2.707 22 I HA 0.876 5.048 4.170 0.003 0.000 0.309 22 I C -0.277 175.858 176.117 0.029 0.000 1.001 22 I CA -0.839 60.435 61.300 -0.044 0.000 1.129 22 I CB 1.919 39.899 38.000 -0.034 0.000 1.308 22 I HN 0.921 nan 8.210 nan 0.000 0.466 23 H N 0.025 119.098 119.070 0.004 0.000 3.037 23 H HA 0.551 5.108 4.556 0.002 0.000 0.336 23 H C -1.806 173.523 175.328 0.003 0.000 1.323 23 H CA -1.108 54.942 56.048 0.003 0.000 1.159 23 H CB 0.408 30.172 29.762 0.003 0.000 1.882 23 H HN 0.691 nan 8.280 nan 0.000 0.535 24 D N 0.000 120.502 120.400 0.171 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.064 54.000 0.107 0.000 0.000 24 D CB 0.000 40.840 40.800 0.066 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000