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 1svg_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 0.000 174.759 174.700 0.098 0.000 1.109 5 T CA 0.000 62.155 62.100 0.092 0.000 1.349 5 T CB 0.000 68.951 68.868 0.138 0.000 0.612 6 T N 0.528 115.141 114.554 0.099 0.000 2.788 6 T HA -0.073 4.279 4.350 0.003 0.000 0.268 6 T C 1.428 176.207 174.700 0.132 0.000 1.044 6 T CA 1.969 64.125 62.100 0.093 0.000 1.139 6 T CB -0.677 68.232 68.868 0.068 0.000 0.867 6 T HN 0.662 nan 8.240 nan 0.000 0.454 7 Y N 2.434 122.771 120.300 0.062 0.000 2.081 7 Y HA -0.161 4.389 4.550 0.001 0.000 0.280 7 Y C 2.523 178.501 175.900 0.130 0.000 1.163 7 Y CA 1.195 59.353 58.100 0.097 0.000 1.135 7 Y CB -0.837 37.658 38.460 0.059 0.000 0.970 7 Y HN 0.168 nan 8.280 nan 0.000 0.498 8 A N 0.186 122.982 122.820 -0.039 0.000 1.933 8 A HA -0.186 4.136 4.320 0.003 0.000 0.218 8 A C 1.922 179.440 177.584 -0.111 0.000 1.175 8 A CA 1.954 53.911 52.037 -0.133 0.000 0.628 8 A CB -0.801 18.223 19.000 0.040 0.000 0.814 8 A HN 0.618 nan 8.150 nan 0.000 0.444 9 D N -1.130 119.255 120.400 -0.024 0.000 2.117 9 D HA -0.108 4.534 4.640 0.003 0.000 0.198 9 D C 1.613 177.914 176.300 0.001 0.000 0.982 9 D CA 1.069 55.065 54.000 -0.006 0.000 0.828 9 D CB -0.462 40.356 40.800 0.032 0.000 0.967 9 D HN 0.441 nan 8.370 nan 0.000 0.464 10 F N 1.950 121.825 119.950 -0.126 0.000 2.069 10 F HA -0.208 4.320 4.527 0.002 0.000 0.298 10 F C 2.108 177.808 175.800 -0.167 0.000 1.113 10 F CA 1.111 59.035 58.000 -0.126 0.000 1.214 10 F CB -0.214 38.719 39.000 -0.111 0.000 0.978 10 F HN -0.154 nan 8.300 nan 0.000 0.474 11 I N 0.550 120.927 120.570 -0.321 0.000 2.361 11 I HA -0.217 3.955 4.170 0.003 0.000 0.251 11 I C 2.482 178.420 176.117 -0.297 0.000 1.133 11 I CA 1.467 62.526 61.300 -0.401 0.000 1.413 11 I CB -2.132 35.595 38.000 -0.456 0.000 1.073 11 I HN 0.267 nan 8.210 nan 0.000 0.424 12 A N 0.423 123.112 122.820 -0.220 0.000 2.251 12 A HA 0.044 4.366 4.320 0.003 0.000 0.209 12 A C 1.442 178.932 177.584 -0.157 0.000 1.187 12 A CA 0.379 52.324 52.037 -0.154 0.000 0.823 12 A CB -0.400 18.541 19.000 -0.099 0.000 0.846 12 A HN 0.490 nan 8.150 nan 0.000 0.486 13 S N -1.172 114.398 115.700 -0.216 0.000 2.614 13 S HA 0.419 4.891 4.470 0.003 0.000 0.265 13 S C 1.156 175.635 174.600 -0.202 0.000 1.303 13 S CA 0.092 58.181 58.200 -0.186 0.000 1.000 13 S CB 1.228 64.320 63.200 -0.179 0.000 0.935 13 S HN 0.518 nan 8.310 nan 0.000 0.551 14 G N 0.042 108.761 108.800 -0.134 0.000 2.920 14 G HA2 0.105 4.066 3.960 0.003 0.000 0.208 14 G HA3 0.105 4.066 3.960 0.003 0.000 0.208 14 G C 0.762 175.591 174.900 -0.118 0.000 1.159 14 G CA -0.385 44.648 45.100 -0.111 0.000 0.784 14 G HN 0.681 nan 8.290 nan 0.000 0.535 15 R N 0.432 120.832 120.500 -0.168 0.000 2.776 15 R HA 0.111 4.453 4.340 0.003 0.000 0.391 15 R C 1.217 177.397 176.300 -0.200 0.000 1.116 15 R CA 0.404 56.436 56.100 -0.114 0.000 1.056 15 R CB 0.313 30.605 30.300 -0.012 0.000 1.369 15 R HN 0.301 nan 8.270 nan 0.000 0.590 16 T N -3.760 110.599 114.554 -0.326 0.000 3.086 16 T HA 0.145 4.496 4.350 0.003 0.000 0.250 16 T C 1.029 175.676 174.700 -0.088 0.000 1.074 16 T CA -0.010 61.889 62.100 -0.336 0.000 0.988 16 T CB 0.703 69.263 68.868 -0.513 0.000 0.988 16 T HN 0.199 nan 8.240 nan 0.000 0.530 17 G N 0.815 109.576 108.800 -0.065 0.000 2.525 17 G HA2 0.520 4.482 3.960 0.003 0.000 0.287 17 G HA3 0.520 4.482 3.960 0.003 0.000 0.287 17 G C -0.500 174.407 174.900 0.012 0.000 1.350 17 G CA -1.250 43.838 45.100 -0.020 0.000 1.039 17 G HN 0.385 nan 8.290 nan 0.000 0.513 18 R N -0.196 120.312 120.500 0.014 0.000 2.522 18 R HA 0.139 4.481 4.340 0.003 0.000 0.284 18 R C -0.040 176.273 176.300 0.022 0.000 1.032 18 R CA 0.392 56.506 56.100 0.023 0.000 1.049 18 R CB 0.493 30.805 30.300 0.019 0.000 0.956 18 R HN 0.349 nan 8.270 nan 0.000 0.422 19 R N 2.336 122.854 120.500 0.031 0.000 2.294 19 R HA 0.203 4.545 4.340 0.003 0.000 0.319 19 R C -0.429 175.887 176.300 0.028 0.000 0.984 19 R CA -0.779 55.339 56.100 0.029 0.000 0.861 19 R CB 0.954 31.278 30.300 0.041 0.000 1.104 19 R HN 0.472 nan 8.270 nan 0.000 0.451 20 N N 1.365 120.079 118.700 0.024 0.000 2.530 20 N HA 0.159 4.901 4.740 0.003 0.000 0.273 20 N C -0.233 175.297 175.510 0.032 0.000 1.173 20 N CA -0.077 52.990 53.050 0.030 0.000 0.967 20 N CB 1.352 39.855 38.487 0.026 0.000 1.109 20 N HN 0.624 nan 8.380 nan 0.000 0.453 21 A N 1.721 124.571 122.820 0.049 0.000 2.366 21 A HA 0.415 4.736 4.320 0.003 0.000 0.249 21 A C 0.542 178.157 177.584 0.052 0.000 1.084 21 A CA -0.385 51.687 52.037 0.058 0.000 0.794 21 A CB -0.178 18.870 19.000 0.080 0.000 1.034 21 A HN 0.734 nan 8.150 nan 0.000 0.491 22 I N -0.394 120.189 120.570 0.022 0.000 2.577 22 I HA 0.723 4.895 4.170 0.003 0.000 0.305 22 I C 0.145 176.273 176.117 0.017 0.000 0.986 22 I CA -0.682 60.583 61.300 -0.058 0.000 1.189 22 I CB 1.553 39.513 38.000 -0.067 0.000 1.355 22 I HN 0.839 nan 8.210 nan 0.000 0.476 23 H N 1.088 120.160 119.070 0.003 0.000 2.941 23 H HA 0.440 4.997 4.556 0.002 0.000 0.344 23 H C -1.397 173.932 175.328 0.003 0.000 1.235 23 H CA -0.927 55.123 56.048 0.003 0.000 1.149 23 H CB 0.790 30.554 29.762 0.003 0.000 1.885 23 H HN 0.769 nan 8.280 nan 0.000 0.558 24 D N 0.000 120.496 120.400 0.159 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.052 54.000 0.087 0.000 0.000 24 D CB 0.000 40.840 40.800 0.067 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000