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 2f7x_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 0.096 0.000 1.109 5 T CA 0.000 62.153 62.100 0.089 0.000 1.349 5 T CB 0.000 68.948 68.868 0.134 0.000 0.612 6 T N 0.653 115.267 114.554 0.100 0.000 2.833 6 T HA -0.077 4.274 4.350 0.000 0.000 0.269 6 T C 1.392 176.186 174.700 0.155 0.000 1.054 6 T CA 1.953 64.113 62.100 0.101 0.000 1.135 6 T CB -0.648 68.265 68.868 0.075 0.000 0.869 6 T HN 0.657 nan 8.240 nan 0.000 0.466 7 Y N 2.405 122.753 120.300 0.079 0.000 2.145 7 Y HA -0.054 4.495 4.550 -0.001 0.000 0.286 7 Y C 2.503 178.487 175.900 0.140 0.000 1.145 7 Y CA 0.900 59.072 58.100 0.121 0.000 1.148 7 Y CB -0.890 37.617 38.460 0.079 0.000 0.981 7 Y HN 0.168 nan 8.280 nan 0.000 0.507 8 A N 0.418 123.192 122.820 -0.077 0.000 1.877 8 A HA -0.200 4.121 4.320 0.000 0.000 0.216 8 A C 1.954 179.451 177.584 -0.144 0.000 1.186 8 A CA 2.025 53.951 52.037 -0.185 0.000 0.620 8 A CB -0.947 18.046 19.000 -0.012 0.000 0.822 8 A HN 0.572 nan 8.150 nan 0.000 0.443 9 D N -1.144 119.236 120.400 -0.033 0.000 2.144 9 D HA -0.132 4.508 4.640 0.000 0.000 0.199 9 D C 1.574 177.874 176.300 0.001 0.000 0.984 9 D CA 1.190 55.184 54.000 -0.009 0.000 0.834 9 D CB -0.416 40.405 40.800 0.035 0.000 0.955 9 D HN 0.469 nan 8.370 nan 0.000 0.465 10 F N 1.744 121.622 119.950 -0.121 0.000 2.084 10 F HA -0.143 4.384 4.527 -0.000 0.000 0.296 10 F C 2.055 177.764 175.800 -0.151 0.000 1.111 10 F CA 0.892 58.827 58.000 -0.109 0.000 1.224 10 F CB -0.269 38.684 39.000 -0.078 0.000 0.991 10 F HN -0.187 nan 8.300 nan 0.000 0.471 11 I N 0.924 121.207 120.570 -0.479 0.000 2.423 11 I HA -0.231 3.939 4.170 0.000 0.000 0.254 11 I C 2.518 178.413 176.117 -0.370 0.000 1.151 11 I CA 1.432 62.414 61.300 -0.530 0.000 1.421 11 I CB -2.292 35.398 38.000 -0.517 0.000 1.079 11 I HN 0.286 nan 8.210 nan 0.000 0.431 12 A N 0.398 123.056 122.820 -0.270 0.000 2.169 12 A HA 0.027 4.347 4.320 0.000 0.000 0.212 12 A C 1.596 179.082 177.584 -0.163 0.000 1.153 12 A CA 0.539 52.469 52.037 -0.177 0.000 0.756 12 A CB -0.357 18.572 19.000 -0.118 0.000 0.813 12 A HN 0.511 nan 8.150 nan 0.000 0.471 13 S N -1.181 114.396 115.700 -0.205 0.000 2.634 13 S HA 0.429 4.899 4.470 0.000 0.000 0.261 13 S C 1.090 175.590 174.600 -0.166 0.000 1.271 13 S CA 0.080 58.191 58.200 -0.150 0.000 0.985 13 S CB 1.024 64.160 63.200 -0.105 0.000 0.968 13 S HN 0.533 nan 8.310 nan 0.000 0.568 14 G N -0.499 108.240 108.800 -0.102 0.000 3.233 14 G HA2 0.151 4.112 3.960 0.000 0.000 0.227 14 G HA3 0.151 4.112 3.960 0.000 0.000 0.227 14 G C 0.679 175.532 174.900 -0.078 0.000 1.175 14 G CA -0.481 44.568 45.100 -0.086 0.000 0.781 14 G HN 0.533 nan 8.290 nan 0.000 0.542 15 R N 0.691 121.131 120.500 -0.100 0.000 2.696 15 R HA 0.109 4.450 4.340 0.000 0.000 0.355 15 R C 1.476 177.736 176.300 -0.065 0.000 1.138 15 R CA 0.481 56.566 56.100 -0.025 0.000 1.059 15 R CB 0.180 30.537 30.300 0.094 0.000 1.380 15 R HN 0.377 nan 8.270 nan 0.000 0.578 16 T N -4.090 110.321 114.554 -0.238 0.000 3.022 16 T HA 0.157 4.507 4.350 0.000 0.000 0.250 16 T C 1.070 175.737 174.700 -0.055 0.000 1.060 16 T CA 0.099 62.038 62.100 -0.268 0.000 1.013 16 T CB 0.675 69.251 68.868 -0.487 0.000 0.982 16 T HN 0.145 nan 8.240 nan 0.000 0.508 17 G N 0.978 109.754 108.800 -0.041 0.000 2.525 17 G HA2 0.499 4.459 3.960 0.000 0.000 0.287 17 G HA3 0.499 4.459 3.960 0.000 0.000 0.287 17 G C -0.519 174.395 174.900 0.023 0.000 1.350 17 G CA -1.231 43.864 45.100 -0.008 0.000 1.039 17 G HN 0.387 nan 8.290 nan 0.000 0.513 18 R N 0.076 120.589 120.500 0.020 0.000 2.449 18 R HA 0.136 4.476 4.340 0.000 0.000 0.296 18 R C -0.145 176.172 176.300 0.028 0.000 1.047 18 R CA 0.177 56.294 56.100 0.027 0.000 1.018 18 R CB 0.606 30.918 30.300 0.020 0.000 0.962 18 R HN 0.342 nan 8.270 nan 0.000 0.428 19 R N 2.480 123.003 120.500 0.037 0.000 2.221 19 R HA 0.114 4.454 4.340 0.000 0.000 0.327 19 R C -0.111 176.208 176.300 0.031 0.000 1.033 19 R CA -0.279 55.844 56.100 0.037 0.000 0.887 19 R CB 0.742 31.072 30.300 0.049 0.000 1.057 19 R HN 0.597 nan 8.270 nan 0.000 0.455 20 N N 0.865 119.583 118.700 0.030 0.000 2.508 20 N HA 0.183 4.923 4.740 0.000 0.000 0.264 20 N C -0.258 175.275 175.510 0.038 0.000 1.216 20 N CA -0.398 52.670 53.050 0.031 0.000 0.943 20 N CB 0.934 39.442 38.487 0.036 0.000 1.113 20 N HN 0.553 nan 8.380 nan 0.000 0.447 21 A N 1.575 124.415 122.820 0.034 0.000 2.296 21 A HA 0.563 4.883 4.320 0.000 0.000 0.264 21 A C 0.190 177.835 177.584 0.101 0.000 1.097 21 A CA -0.413 51.649 52.037 0.041 0.000 0.811 21 A CB 0.127 19.127 19.000 0.001 0.000 1.072 21 A HN 0.729 nan 8.150 nan 0.000 0.495 22 I N -3.248 117.402 120.570 0.133 0.000 3.108 22 I HA 0.775 4.945 4.170 0.000 0.000 0.312 22 I C 0.268 176.591 176.117 0.343 0.000 1.095 22 I CA -0.794 60.642 61.300 0.228 0.000 1.000 22 I CB 2.271 40.331 38.000 0.099 0.000 1.229 22 I HN 0.904 nan 8.210 nan 0.000 0.454 23 H N -1.011 118.062 119.070 0.004 0.000 1.861 23 H HA 0.299 4.857 4.556 0.002 0.000 0.121 23 H C -0.932 174.398 175.328 0.003 0.000 0.908 23 H CA -0.158 55.892 56.048 0.003 0.000 0.466 23 H CB 0.060 29.823 29.762 0.003 0.000 0.372 23 H HN 0.631 nan 8.280 nan 0.000 0.255 24 D N 0.000 119.987 120.400 -0.688 0.000 0.000 24 D HA 0.000 4.640 4.640 0.000 0.000 0.000 24 D CA 0.000 53.727 54.000 -0.455 0.000 0.000 24 D CB 0.000 40.502 40.800 -0.497 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000