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 3dnd_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 0.000 174.755 174.700 0.092 0.000 1.109 5 T CA 0.000 62.151 62.100 0.086 0.000 1.349 5 T CB 0.000 68.949 68.868 0.135 0.000 0.612 6 T N 0.672 115.286 114.554 0.100 0.000 2.737 6 T HA -0.060 4.292 4.350 0.003 0.000 0.265 6 T C 1.438 176.226 174.700 0.145 0.000 1.038 6 T CA 1.886 64.044 62.100 0.098 0.000 1.144 6 T CB -0.730 68.182 68.868 0.072 0.000 0.866 6 T HN 0.668 nan 8.240 nan 0.000 0.434 7 Y N 2.609 122.955 120.300 0.076 0.000 2.069 7 Y HA -0.254 4.297 4.550 0.002 0.000 0.278 7 Y C 2.574 178.558 175.900 0.141 0.000 1.175 7 Y CA 1.393 59.567 58.100 0.123 0.000 1.134 7 Y CB -0.936 37.571 38.460 0.079 0.000 0.965 7 Y HN 0.181 nan 8.280 nan 0.000 0.498 8 A N 0.229 123.011 122.820 -0.064 0.000 1.908 8 A HA -0.227 4.095 4.320 0.003 0.000 0.218 8 A C 1.989 179.498 177.584 -0.124 0.000 1.181 8 A CA 2.082 54.030 52.037 -0.149 0.000 0.627 8 A CB -0.975 18.029 19.000 0.007 0.000 0.818 8 A HN 0.624 nan 8.150 nan 0.000 0.445 9 D N -1.110 119.274 120.400 -0.027 0.000 2.123 9 D HA -0.144 4.498 4.640 0.003 0.000 0.196 9 D C 1.607 177.915 176.300 0.013 0.000 0.992 9 D CA 1.213 55.212 54.000 -0.002 0.000 0.833 9 D CB -0.487 40.334 40.800 0.035 0.000 0.954 9 D HN 0.420 nan 8.370 nan 0.000 0.455 10 F N 1.796 121.672 119.950 -0.123 0.000 2.043 10 F HA -0.215 4.314 4.527 0.002 0.000 0.297 10 F C 2.178 177.874 175.800 -0.175 0.000 1.121 10 F CA 1.049 58.972 58.000 -0.128 0.000 1.199 10 F CB -0.382 38.554 39.000 -0.106 0.000 0.968 10 F HN -0.141 nan 8.300 nan 0.000 0.478 11 I N 0.523 120.834 120.570 -0.432 0.000 2.335 11 I HA -0.237 3.935 4.170 0.003 0.000 0.251 11 I C 2.437 178.333 176.117 -0.367 0.000 1.129 11 I CA 1.527 62.518 61.300 -0.514 0.000 1.402 11 I CB -2.126 35.544 38.000 -0.550 0.000 1.069 11 I HN 0.264 nan 8.210 nan 0.000 0.424 12 A N 0.092 122.752 122.820 -0.267 0.000 2.251 12 A HA 0.074 4.396 4.320 0.003 0.000 0.209 12 A C 1.410 178.894 177.584 -0.167 0.000 1.187 12 A CA 0.386 52.316 52.037 -0.178 0.000 0.823 12 A CB -0.332 18.597 19.000 -0.118 0.000 0.846 12 A HN 0.478 nan 8.150 nan 0.000 0.486 13 S N -1.437 114.131 115.700 -0.220 0.000 2.669 13 S HA 0.471 4.943 4.470 0.003 0.000 0.270 13 S C 1.115 175.611 174.600 -0.175 0.000 1.225 13 S CA 0.082 58.186 58.200 -0.160 0.000 0.991 13 S CB 1.251 64.380 63.200 -0.118 0.000 0.987 13 S HN 0.488 nan 8.310 nan 0.000 0.552 14 G N -0.243 108.491 108.800 -0.109 0.000 3.026 14 G HA2 0.115 4.077 3.960 0.003 0.000 0.208 14 G HA3 0.115 4.077 3.960 0.003 0.000 0.208 14 G C 0.709 175.554 174.900 -0.091 0.000 1.169 14 G CA -0.420 44.624 45.100 -0.093 0.000 0.788 14 G HN 0.672 nan 8.290 nan 0.000 0.533 15 R N 0.478 120.909 120.500 -0.115 0.000 2.865 15 R HA 0.123 4.465 4.340 0.003 0.000 0.370 15 R C 1.297 177.541 176.300 -0.093 0.000 1.168 15 R CA 0.448 56.516 56.100 -0.053 0.000 1.058 15 R CB 0.293 30.620 30.300 0.044 0.000 1.419 15 R HN 0.310 nan 8.270 nan 0.000 0.580 16 T N -3.948 110.463 114.554 -0.239 0.000 3.022 16 T HA 0.132 4.484 4.350 0.003 0.000 0.250 16 T C 1.101 175.762 174.700 -0.065 0.000 1.060 16 T CA 0.073 62.009 62.100 -0.274 0.000 1.013 16 T CB 0.650 69.191 68.868 -0.545 0.000 0.982 16 T HN 0.197 nan 8.240 nan 0.000 0.508 17 G N 1.092 109.861 108.800 -0.052 0.000 2.535 17 G HA2 0.476 4.438 3.960 0.003 0.000 0.282 17 G HA3 0.476 4.438 3.960 0.003 0.000 0.282 17 G C -0.400 174.511 174.900 0.019 0.000 1.350 17 G CA -1.154 43.939 45.100 -0.012 0.000 1.039 17 G HN 0.416 nan 8.290 nan 0.000 0.509 18 R N -0.227 120.283 120.500 0.018 0.000 2.570 18 R HA 0.131 4.472 4.340 0.003 0.000 0.277 18 R C -0.168 176.146 176.300 0.023 0.000 1.039 18 R CA 0.419 56.535 56.100 0.025 0.000 1.065 18 R CB 0.495 30.806 30.300 0.019 0.000 0.964 18 R HN 0.367 nan 8.270 nan 0.000 0.428 19 R N 2.197 122.715 120.500 0.030 0.000 2.338 19 R HA 0.170 4.512 4.340 0.003 0.000 0.317 19 R C -0.382 175.930 176.300 0.020 0.000 0.968 19 R CA -0.521 55.595 56.100 0.027 0.000 0.849 19 R CB 1.229 31.552 30.300 0.038 0.000 1.128 19 R HN 0.615 nan 8.270 nan 0.000 0.448 20 N N 0.826 119.533 118.700 0.012 0.000 2.525 20 N HA 0.203 4.945 4.740 0.003 0.000 0.271 20 N C -0.295 175.220 175.510 0.009 0.000 1.194 20 N CA -0.355 52.700 53.050 0.009 0.000 0.964 20 N CB 0.970 39.456 38.487 -0.003 0.000 1.126 20 N HN 0.575 nan 8.380 nan 0.000 0.452 21 A N 1.467 124.298 122.820 0.019 0.000 2.425 21 A HA 0.360 4.682 4.320 0.003 0.000 0.242 21 A C 0.133 177.715 177.584 -0.004 0.000 1.077 21 A CA -0.210 51.844 52.037 0.028 0.000 0.781 21 A CB -0.255 18.784 19.000 0.064 0.000 1.020 21 A HN 0.685 nan 8.150 nan 0.000 0.494 22 I N -0.655 119.909 120.570 -0.010 0.000 2.863 22 I HA 0.802 4.974 4.170 0.003 0.000 0.311 22 I C 0.156 176.257 176.117 -0.026 0.000 1.026 22 I CA -0.537 60.714 61.300 -0.083 0.000 1.077 22 I CB 1.810 39.777 38.000 -0.055 0.000 1.262 22 I HN 0.863 nan 8.210 nan 0.000 0.461 23 H N 0.335 119.408 119.070 0.004 0.000 2.948 23 H HA 0.756 5.313 4.556 0.002 0.000 0.315 23 H C -1.435 173.895 175.328 0.003 0.000 1.360 23 H CA -0.793 55.257 56.048 0.004 0.000 1.125 23 H CB 1.885 31.649 29.762 0.003 0.000 1.844 23 H HN 0.868 nan 8.280 nan 0.000 0.529 24 D N 0.000 120.535 120.400 0.225 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.090 54.000 0.150 0.000 0.000 24 D CB 0.000 40.887 40.800 0.144 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000