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 2gng_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 0.094 0.000 1.109 5 T CA 0.000 62.152 62.100 0.087 0.000 1.349 5 T CB 0.000 68.945 68.868 0.129 0.000 0.612 6 T N 0.513 115.126 114.554 0.099 0.000 2.788 6 T HA -0.085 4.265 4.350 0.000 0.000 0.268 6 T C 1.405 176.195 174.700 0.150 0.000 1.044 6 T CA 2.069 64.228 62.100 0.099 0.000 1.139 6 T CB -0.664 68.248 68.868 0.074 0.000 0.867 6 T HN 0.666 nan 8.240 nan 0.000 0.454 7 Y N 2.230 122.572 120.300 0.069 0.000 2.145 7 Y HA -0.006 4.544 4.550 0.000 0.000 0.286 7 Y C 2.528 178.508 175.900 0.132 0.000 1.145 7 Y CA 0.967 59.133 58.100 0.109 0.000 1.148 7 Y CB -0.791 37.712 38.460 0.072 0.000 0.981 7 Y HN 0.155 nan 8.280 nan 0.000 0.507 8 A N 0.407 123.202 122.820 -0.040 0.000 1.940 8 A HA -0.202 4.118 4.320 0.000 0.000 0.219 8 A C 1.893 179.402 177.584 -0.125 0.000 1.176 8 A CA 2.014 53.961 52.037 -0.150 0.000 0.631 8 A CB -0.858 18.152 19.000 0.017 0.000 0.814 8 A HN 0.607 nan 8.150 nan 0.000 0.446 9 D N -1.194 119.189 120.400 -0.030 0.000 2.144 9 D HA -0.120 4.520 4.640 0.000 0.000 0.199 9 D C 1.586 177.884 176.300 -0.003 0.000 0.984 9 D CA 1.175 55.170 54.000 -0.008 0.000 0.834 9 D CB -0.400 40.421 40.800 0.034 0.000 0.955 9 D HN 0.489 nan 8.370 nan 0.000 0.465 10 F N 1.635 121.508 119.950 -0.129 0.000 2.084 10 F HA -0.142 4.385 4.527 -0.000 0.000 0.296 10 F C 2.049 177.751 175.800 -0.163 0.000 1.111 10 F CA 0.867 58.795 58.000 -0.119 0.000 1.224 10 F CB -0.188 38.760 39.000 -0.086 0.000 0.991 10 F HN -0.190 nan 8.300 nan 0.000 0.471 11 I N 0.968 121.291 120.570 -0.412 0.000 2.361 11 I HA -0.219 3.951 4.170 0.000 0.000 0.251 11 I C 2.519 178.429 176.117 -0.346 0.000 1.133 11 I CA 1.410 62.427 61.300 -0.472 0.000 1.413 11 I CB -2.256 35.438 38.000 -0.509 0.000 1.073 11 I HN 0.272 nan 8.210 nan 0.000 0.424 12 A N 0.375 123.041 122.820 -0.257 0.000 2.238 12 A HA 0.035 4.355 4.320 0.000 0.000 0.208 12 A C 1.481 178.960 177.584 -0.174 0.000 1.177 12 A CA 0.465 52.397 52.037 -0.175 0.000 0.804 12 A CB -0.465 18.466 19.000 -0.115 0.000 0.823 12 A HN 0.501 nan 8.150 nan 0.000 0.482 13 S N -1.271 114.285 115.700 -0.240 0.000 2.624 13 S HA 0.424 4.894 4.470 0.000 0.000 0.263 13 S C 1.154 175.635 174.600 -0.198 0.000 1.287 13 S CA 0.064 58.146 58.200 -0.196 0.000 0.990 13 S CB 1.209 64.302 63.200 -0.179 0.000 0.950 13 S HN 0.512 nan 8.310 nan 0.000 0.561 14 G N -0.198 108.526 108.800 -0.127 0.000 2.920 14 G HA2 0.116 4.076 3.960 0.000 0.000 0.208 14 G HA3 0.116 4.076 3.960 0.000 0.000 0.208 14 G C 0.752 175.594 174.900 -0.097 0.000 1.159 14 G CA -0.411 44.629 45.100 -0.099 0.000 0.784 14 G HN 0.705 nan 8.290 nan 0.000 0.535 15 R N -0.179 120.242 120.500 -0.132 0.000 2.776 15 R HA 0.192 4.532 4.340 0.000 0.000 0.391 15 R C 0.606 176.847 176.300 -0.099 0.000 1.116 15 R CA -0.080 55.981 56.100 -0.065 0.000 1.056 15 R CB 0.511 30.822 30.300 0.019 0.000 1.369 15 R HN 0.054 nan 8.270 nan 0.000 0.590 16 T N -0.851 113.559 114.554 -0.241 0.000 3.044 16 T HA 0.107 4.457 4.350 0.000 0.000 0.250 16 T C 0.998 175.672 174.700 -0.044 0.000 1.081 16 T CA 0.314 62.256 62.100 -0.262 0.000 1.040 16 T CB 0.663 69.235 68.868 -0.493 0.000 0.962 16 T HN 0.427 nan 8.240 nan 0.000 0.506 17 G N 0.809 109.588 108.800 -0.035 0.000 2.532 17 G HA2 0.475 4.435 3.960 0.000 0.000 0.291 17 G HA3 0.475 4.435 3.960 0.000 0.000 0.291 17 G C -0.449 174.467 174.900 0.026 0.000 1.349 17 G CA -0.902 44.197 45.100 -0.001 0.000 1.038 17 G HN 0.233 nan 8.290 nan 0.000 0.518 18 R N -0.063 120.451 120.500 0.024 0.000 2.522 18 R HA 0.139 4.479 4.340 0.000 0.000 0.284 18 R C -0.090 176.227 176.300 0.028 0.000 1.032 18 R CA 0.316 56.434 56.100 0.030 0.000 1.049 18 R CB 0.557 30.870 30.300 0.023 0.000 0.956 18 R HN 0.357 nan 8.270 nan 0.000 0.422 19 R N 2.212 122.733 120.500 0.036 0.000 2.312 19 R HA 0.185 4.525 4.340 0.000 0.000 0.311 19 R C -0.313 176.006 176.300 0.031 0.000 1.004 19 R CA -0.774 55.347 56.100 0.035 0.000 0.902 19 R CB 0.800 31.126 30.300 0.044 0.000 1.073 19 R HN 0.464 nan 8.270 nan 0.000 0.457 20 N N 1.340 120.058 118.700 0.029 0.000 2.530 20 N HA 0.128 4.868 4.740 0.000 0.000 0.273 20 N C -0.207 175.327 175.510 0.040 0.000 1.173 20 N CA -0.067 53.003 53.050 0.034 0.000 0.967 20 N CB 1.113 39.621 38.487 0.036 0.000 1.109 20 N HN 0.649 nan 8.380 nan 0.000 0.453 21 A N 1.477 124.324 122.820 0.045 0.000 2.466 21 A HA 0.356 4.676 4.320 0.000 0.000 0.238 21 A C 0.538 178.172 177.584 0.082 0.000 1.074 21 A CA -0.221 51.849 52.037 0.054 0.000 0.774 21 A CB -0.268 18.762 19.000 0.050 0.000 1.015 21 A HN 0.688 nan 8.150 nan 0.000 0.498 22 I N -0.900 119.716 120.570 0.077 0.000 3.062 22 I HA 0.816 4.986 4.170 0.000 0.000 0.316 22 I C 0.310 176.520 176.117 0.155 0.000 1.041 22 I CA -0.524 60.823 61.300 0.078 0.000 1.069 22 I CB 1.434 39.438 38.000 0.007 0.000 1.300 22 I HN 0.886 nan 8.210 nan 0.000 0.518 23 H N -0.861 118.212 119.070 0.004 0.000 2.932 23 H HA 0.397 4.953 4.556 0.000 0.000 0.307 23 H C -1.688 173.641 175.328 0.003 0.000 1.391 23 H CA -0.825 55.225 56.048 0.003 0.000 1.130 23 H CB 0.164 29.927 29.762 0.003 0.000 1.836 23 H HN 0.730 nan 8.280 nan 0.000 0.522 24 D N 0.000 120.366 120.400 -0.056 0.000 0.000 24 D HA 0.000 4.640 4.640 0.000 0.000 0.000 24 D CA 0.000 53.948 54.000 -0.087 0.000 0.000 24 D CB 0.000 40.810 40.800 0.016 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000