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 2gnl_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 0.000 174.756 174.700 0.093 0.000 1.109 5 T CA 0.000 62.147 62.100 0.079 0.000 1.349 5 T CB 0.000 68.933 68.868 0.108 0.000 0.612 6 T N 0.260 114.875 114.554 0.102 0.000 2.777 6 T HA -0.036 4.315 4.350 0.002 0.000 0.266 6 T C 1.400 176.196 174.700 0.159 0.000 1.040 6 T CA 1.862 64.024 62.100 0.103 0.000 1.141 6 T CB -0.691 68.224 68.868 0.077 0.000 0.868 6 T HN 0.596 nan 8.240 nan 0.000 0.444 7 Y N 2.482 122.820 120.300 0.064 0.000 2.040 7 Y HA -0.234 4.317 4.550 0.001 0.000 0.275 7 Y C 2.594 178.573 175.900 0.132 0.000 1.171 7 Y CA 1.291 59.452 58.100 0.103 0.000 1.123 7 Y CB -1.043 37.455 38.460 0.063 0.000 0.963 7 Y HN 0.186 nan 8.280 nan 0.000 0.493 8 A N 0.193 123.026 122.820 0.022 0.000 1.892 8 A HA -0.264 4.057 4.320 0.002 0.000 0.218 8 A C 2.019 179.558 177.584 -0.075 0.000 1.188 8 A CA 2.197 54.192 52.037 -0.069 0.000 0.631 8 A CB -1.079 17.934 19.000 0.020 0.000 0.822 8 A HN 0.604 nan 8.150 nan 0.000 0.447 9 D N -1.180 119.217 120.400 -0.005 0.000 2.133 9 D HA -0.177 4.464 4.640 0.002 0.000 0.195 9 D C 1.604 177.902 176.300 -0.004 0.000 0.997 9 D CA 1.548 55.550 54.000 0.003 0.000 0.840 9 D CB -0.494 40.331 40.800 0.041 0.000 0.947 9 D HN 0.507 nan 8.370 nan 0.000 0.452 10 F N 1.839 121.719 119.950 -0.116 0.000 2.113 10 F HA -0.093 4.436 4.527 0.002 0.000 0.297 10 F C 2.169 177.861 175.800 -0.180 0.000 1.103 10 F CA 1.017 58.941 58.000 -0.126 0.000 1.248 10 F CB -0.284 38.659 39.000 -0.095 0.000 0.999 10 F HN -0.048 nan 8.300 nan 0.000 0.475 11 I N -1.291 119.053 120.570 -0.377 0.000 3.001 11 I HA 0.087 4.258 4.170 0.002 0.000 0.268 11 I C 1.679 177.606 176.117 -0.318 0.000 1.267 11 I CA 1.275 62.317 61.300 -0.430 0.000 1.472 11 I CB -1.053 36.706 38.000 -0.401 0.000 1.089 11 I HN 0.172 nan 8.210 nan 0.000 0.468 12 A N 1.163 123.832 122.820 -0.252 0.000 2.348 12 A HA 0.259 4.580 4.320 0.002 0.000 0.224 12 A C 1.354 178.837 177.584 -0.169 0.000 1.227 12 A CA 0.328 52.263 52.037 -0.170 0.000 0.885 12 A CB -0.256 18.678 19.000 -0.110 0.000 0.933 12 A HN 0.596 nan 8.150 nan 0.000 0.506 13 S N -1.245 114.312 115.700 -0.237 0.000 2.661 13 S HA 0.467 4.938 4.470 0.002 0.000 0.265 13 S C 1.109 175.587 174.600 -0.202 0.000 1.225 13 S CA 0.160 58.242 58.200 -0.196 0.000 0.986 13 S CB 1.089 64.168 63.200 -0.202 0.000 1.008 13 S HN 0.519 nan 8.310 nan 0.000 0.565 14 G N -0.690 108.026 108.800 -0.140 0.000 3.088 14 G HA2 0.190 4.151 3.960 0.002 0.000 0.217 14 G HA3 0.190 4.151 3.960 0.002 0.000 0.217 14 G C 0.523 175.354 174.900 -0.116 0.000 1.159 14 G CA -0.569 44.461 45.100 -0.116 0.000 0.760 14 G HN 0.659 nan 8.290 nan 0.000 0.550 15 R N 0.771 121.181 120.500 -0.149 0.000 3.135 15 R HA 0.191 4.532 4.340 0.002 0.000 0.343 15 R C 0.899 177.106 176.300 -0.155 0.000 1.227 15 R CA 0.171 56.216 56.100 -0.091 0.000 1.227 15 R CB 0.286 30.585 30.300 -0.001 0.000 1.436 15 R HN 0.243 nan 8.270 nan 0.000 0.595 16 T N -3.763 110.630 114.554 -0.268 0.000 3.022 16 T HA 0.149 4.500 4.350 0.002 0.000 0.250 16 T C 1.178 175.839 174.700 -0.066 0.000 1.060 16 T CA 0.008 61.932 62.100 -0.294 0.000 1.013 16 T CB 0.747 69.351 68.868 -0.440 0.000 0.982 16 T HN 0.282 nan 8.240 nan 0.000 0.508 17 G N 1.053 109.824 108.800 -0.050 0.000 2.531 17 G HA2 0.534 4.495 3.960 0.002 0.000 0.281 17 G HA3 0.534 4.495 3.960 0.002 0.000 0.281 17 G C -0.426 174.483 174.900 0.016 0.000 1.382 17 G CA -1.256 43.837 45.100 -0.012 0.000 1.045 17 G HN 0.315 nan 8.290 nan 0.000 0.533 18 R N -0.433 120.076 120.500 0.015 0.000 2.640 18 R HA 0.161 4.502 4.340 0.002 0.000 0.270 18 R C -0.071 176.239 176.300 0.017 0.000 1.024 18 R CA 0.529 56.641 56.100 0.021 0.000 1.085 18 R CB 0.425 30.734 30.300 0.016 0.000 0.963 18 R HN 0.332 nan 8.270 nan 0.000 0.426 19 R N 2.006 122.518 120.500 0.020 0.000 2.387 19 R HA 0.221 4.562 4.340 0.002 0.000 0.314 19 R C -0.469 175.833 176.300 0.003 0.000 0.958 19 R CA -0.755 55.353 56.100 0.014 0.000 0.846 19 R CB 1.164 31.479 30.300 0.025 0.000 1.147 19 R HN 0.534 nan 8.270 nan 0.000 0.447 20 N N 1.309 120.004 118.700 -0.009 0.000 2.525 20 N HA 0.148 4.889 4.740 0.002 0.000 0.271 20 N C -0.167 175.314 175.510 -0.047 0.000 1.194 20 N CA -0.036 53.002 53.050 -0.021 0.000 0.964 20 N CB 1.269 39.740 38.487 -0.026 0.000 1.126 20 N HN 0.600 nan 8.380 nan 0.000 0.452 21 A N 1.574 124.363 122.820 -0.051 0.000 2.386 21 A HA 0.377 4.699 4.320 0.002 0.000 0.246 21 A C 0.720 178.177 177.584 -0.212 0.000 1.089 21 A CA -0.421 51.566 52.037 -0.082 0.000 0.790 21 A CB -0.093 18.883 19.000 -0.040 0.000 1.042 21 A HN 0.731 nan 8.150 nan 0.000 0.497 22 I N -2.567 117.874 120.570 -0.216 0.000 2.797 22 I HA 0.618 4.790 4.170 0.002 0.000 0.310 22 I C 0.373 176.291 176.117 -0.333 0.000 0.990 22 I CA -0.548 60.550 61.300 -0.337 0.000 1.228 22 I CB 1.053 38.961 38.000 -0.154 0.000 1.406 22 I HN 0.803 nan 8.210 nan 0.000 0.534 23 H N -0.060 119.012 119.070 0.004 0.000 2.338 23 H HA 0.248 4.805 4.556 0.002 0.000 0.291 23 H C 0.011 175.341 175.328 0.003 0.000 0.989 23 H CA 0.590 56.640 56.048 0.003 0.000 1.281 23 H CB 0.188 29.951 29.762 0.003 0.000 1.484 23 H HN 0.872 nan 8.280 nan 0.000 0.576 24 D N 0.000 120.477 120.400 0.129 0.000 0.000 24 D HA 0.000 4.641 4.640 0.002 0.000 0.000 24 D CA 0.000 54.044 54.000 0.073 0.000 0.000 24 D CB 0.000 40.826 40.800 0.043 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000