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 1apm_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 0.095 0.000 1.109 5 T CA 0.000 62.149 62.100 0.081 0.000 1.349 5 T CB 0.000 68.934 68.868 0.110 0.000 0.612 6 T N 0.419 115.036 114.554 0.104 0.000 2.777 6 T HA -0.043 4.309 4.350 0.003 0.000 0.266 6 T C 1.380 176.175 174.700 0.158 0.000 1.040 6 T CA 1.881 64.045 62.100 0.107 0.000 1.141 6 T CB -0.646 68.271 68.868 0.082 0.000 0.868 6 T HN 0.618 nan 8.240 nan 0.000 0.444 7 Y N 2.304 122.648 120.300 0.074 0.000 2.128 7 Y HA -0.104 4.447 4.550 0.002 0.000 0.284 7 Y C 2.538 178.519 175.900 0.135 0.000 1.154 7 Y CA 1.017 59.186 58.100 0.116 0.000 1.149 7 Y CB -0.846 37.660 38.460 0.076 0.000 0.976 7 Y HN 0.178 nan 8.280 nan 0.000 0.505 8 A N 0.128 122.999 122.820 0.085 0.000 1.940 8 A HA -0.219 4.103 4.320 0.003 0.000 0.219 8 A C 1.963 179.507 177.584 -0.067 0.000 1.176 8 A CA 2.080 54.102 52.037 -0.025 0.000 0.631 8 A CB -0.856 18.174 19.000 0.051 0.000 0.814 8 A HN 0.579 nan 8.150 nan 0.000 0.446 9 D N -1.183 119.217 120.400 0.001 0.000 2.117 9 D HA -0.122 4.520 4.640 0.003 0.000 0.197 9 D C 1.612 177.909 176.300 -0.005 0.000 0.987 9 D CA 1.207 55.209 54.000 0.003 0.000 0.829 9 D CB -0.451 40.372 40.800 0.038 0.000 0.961 9 D HN 0.469 nan 8.370 nan 0.000 0.460 10 F N 2.050 121.917 119.950 -0.139 0.000 2.075 10 F HA -0.192 4.337 4.527 0.003 0.000 0.297 10 F C 2.108 177.788 175.800 -0.200 0.000 1.113 10 F CA 0.989 58.898 58.000 -0.151 0.000 1.218 10 F CB -0.312 38.599 39.000 -0.149 0.000 0.984 10 F HN -0.176 nan 8.300 nan 0.000 0.472 11 I N 0.938 121.236 120.570 -0.453 0.000 2.236 11 I HA -0.308 3.864 4.170 0.003 0.000 0.249 11 I C 2.513 178.420 176.117 -0.351 0.000 1.102 11 I CA 1.647 62.651 61.300 -0.492 0.000 1.365 11 I CB -2.263 35.467 38.000 -0.450 0.000 1.051 11 I HN 0.310 nan 8.210 nan 0.000 0.420 12 A N 0.329 122.999 122.820 -0.250 0.000 2.218 12 A HA 0.047 4.369 4.320 0.003 0.000 0.209 12 A C 1.479 178.958 177.584 -0.175 0.000 1.168 12 A CA 0.449 52.382 52.037 -0.173 0.000 0.804 12 A CB -0.360 18.575 19.000 -0.108 0.000 0.834 12 A HN 0.516 nan 8.150 nan 0.000 0.482 13 S N -1.114 114.444 115.700 -0.238 0.000 2.608 13 S HA 0.404 4.876 4.470 0.003 0.000 0.261 13 S C 1.175 175.654 174.600 -0.200 0.000 1.314 13 S CA 0.077 58.164 58.200 -0.189 0.000 0.992 13 S CB 1.143 64.247 63.200 -0.159 0.000 0.935 13 S HN 0.522 nan 8.310 nan 0.000 0.564 14 G N -0.153 108.573 108.800 -0.124 0.000 2.920 14 G HA2 0.104 4.066 3.960 0.003 0.000 0.208 14 G HA3 0.104 4.066 3.960 0.003 0.000 0.208 14 G C 0.669 175.510 174.900 -0.099 0.000 1.159 14 G CA -0.438 44.601 45.100 -0.100 0.000 0.784 14 G HN 0.718 nan 8.290 nan 0.000 0.535 15 R N 0.424 120.849 120.500 -0.125 0.000 2.903 15 R HA 0.170 4.512 4.340 0.003 0.000 0.363 15 R C 1.313 177.548 176.300 -0.109 0.000 1.161 15 R CA 0.336 56.398 56.100 -0.064 0.000 1.109 15 R CB 0.297 30.614 30.300 0.028 0.000 1.399 15 R HN 0.257 nan 8.270 nan 0.000 0.587 16 T N -3.675 110.725 114.554 -0.257 0.000 3.057 16 T HA 0.108 4.460 4.350 0.003 0.000 0.254 16 T C 1.202 175.868 174.700 -0.057 0.000 1.094 16 T CA 0.210 62.129 62.100 -0.302 0.000 1.088 16 T CB 0.490 69.074 68.868 -0.473 0.000 0.934 16 T HN 0.253 nan 8.240 nan 0.000 0.497 17 G N 1.100 109.872 108.800 -0.046 0.000 2.563 17 G HA2 0.489 4.451 3.960 0.003 0.000 0.283 17 G HA3 0.489 4.451 3.960 0.003 0.000 0.283 17 G C -0.478 174.436 174.900 0.024 0.000 1.309 17 G CA -1.231 43.865 45.100 -0.008 0.000 1.022 17 G HN 0.416 nan 8.290 nan 0.000 0.501 18 R N -0.128 120.385 120.500 0.023 0.000 2.522 18 R HA 0.144 4.486 4.340 0.003 0.000 0.284 18 R C -0.171 176.146 176.300 0.028 0.000 1.032 18 R CA 0.269 56.388 56.100 0.030 0.000 1.049 18 R CB 0.543 30.858 30.300 0.025 0.000 0.956 18 R HN 0.367 nan 8.270 nan 0.000 0.422 19 R N 2.490 123.012 120.500 0.036 0.000 2.229 19 R HA 0.144 4.486 4.340 0.003 0.000 0.328 19 R C -0.285 176.032 176.300 0.028 0.000 1.009 19 R CA -0.419 55.701 56.100 0.032 0.000 0.864 19 R CB 0.827 31.151 30.300 0.041 0.000 1.085 19 R HN 0.594 nan 8.270 nan 0.000 0.453 20 N N 0.537 119.252 118.700 0.024 0.000 2.483 20 N HA 0.305 5.047 4.740 0.003 0.000 0.269 20 N C -0.460 175.068 175.510 0.029 0.000 1.209 20 N CA -0.348 52.720 53.050 0.030 0.000 0.969 20 N CB 0.955 39.463 38.487 0.034 0.000 1.173 20 N HN 0.595 nan 8.380 nan 0.000 0.475 21 A N 0.811 123.658 122.820 0.045 0.000 2.322 21 A HA 0.531 4.853 4.320 0.003 0.000 0.269 21 A C 0.002 177.608 177.584 0.036 0.000 1.094 21 A CA -0.489 51.575 52.037 0.044 0.000 0.807 21 A CB -0.091 18.947 19.000 0.062 0.000 1.047 21 A HN 0.680 nan 8.150 nan 0.000 0.487 22 I N -1.543 119.013 120.570 -0.025 0.000 2.793 22 I HA 0.627 4.799 4.170 0.003 0.000 0.313 22 I C 0.664 176.709 176.117 -0.120 0.000 0.998 22 I CA -0.511 60.679 61.300 -0.182 0.000 1.140 22 I CB 1.303 39.210 38.000 -0.155 0.000 1.327 22 I HN 0.788 nan 8.210 nan 0.000 0.491 23 H N -0.422 118.651 119.070 0.004 0.000 3.881 23 H HA 0.464 5.021 4.556 0.002 0.000 0.256 23 H C -0.797 174.532 175.328 0.003 0.000 1.069 23 H CA -0.216 55.834 56.048 0.004 0.000 1.145 23 H CB 0.762 30.526 29.762 0.003 0.000 1.445 23 H HN 0.684 nan 8.280 nan 0.000 0.700 24 D N 0.000 120.336 120.400 -0.107 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 53.987 54.000 -0.021 0.000 0.000 24 D CB 0.000 40.933 40.800 0.222 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000