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 2vo7_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 0.000 174.759 174.700 0.098 0.000 1.109 5 T CA 0.000 62.153 62.100 0.089 0.000 1.349 5 T CB 0.000 68.945 68.868 0.129 0.000 0.612 6 T N 0.717 115.331 114.554 0.100 0.000 2.788 6 T HA -0.079 4.273 4.350 0.003 0.000 0.268 6 T C 1.409 176.199 174.700 0.149 0.000 1.044 6 T CA 1.992 64.151 62.100 0.097 0.000 1.139 6 T CB -0.677 68.233 68.868 0.069 0.000 0.867 6 T HN 0.676 nan 8.240 nan 0.000 0.454 7 Y N 2.329 122.670 120.300 0.069 0.000 2.128 7 Y HA -0.083 4.468 4.550 0.002 0.000 0.284 7 Y C 2.522 178.503 175.900 0.134 0.000 1.154 7 Y CA 1.031 59.198 58.100 0.113 0.000 1.149 7 Y CB -0.761 37.743 38.460 0.074 0.000 0.976 7 Y HN 0.171 nan 8.280 nan 0.000 0.505 8 A N 0.285 123.114 122.820 0.016 0.000 1.902 8 A HA -0.196 4.126 4.320 0.003 0.000 0.217 8 A C 1.937 179.462 177.584 -0.098 0.000 1.181 8 A CA 2.006 53.986 52.037 -0.095 0.000 0.623 8 A CB -0.858 18.165 19.000 0.039 0.000 0.818 8 A HN 0.583 nan 8.150 nan 0.000 0.443 9 D N -1.161 119.233 120.400 -0.010 0.000 2.144 9 D HA -0.118 4.524 4.640 0.003 0.000 0.200 9 D C 1.600 177.909 176.300 0.015 0.000 0.978 9 D CA 1.106 55.108 54.000 0.004 0.000 0.833 9 D CB -0.435 40.389 40.800 0.039 0.000 0.961 9 D HN 0.441 nan 8.370 nan 0.000 0.470 10 F N 1.660 121.536 119.950 -0.123 0.000 2.102 10 F HA -0.170 4.359 4.527 0.003 0.000 0.298 10 F C 2.064 177.762 175.800 -0.169 0.000 1.105 10 F CA 0.989 58.915 58.000 -0.124 0.000 1.239 10 F CB -0.194 38.744 39.000 -0.103 0.000 0.991 10 F HN -0.148 nan 8.300 nan 0.000 0.474 11 I N 0.442 120.780 120.570 -0.387 0.000 2.493 11 I HA -0.159 4.013 4.170 0.003 0.000 0.254 11 I C 2.466 178.380 176.117 -0.339 0.000 1.160 11 I CA 1.350 62.363 61.300 -0.479 0.000 1.445 11 I CB -1.988 35.694 38.000 -0.531 0.000 1.086 11 I HN 0.249 nan 8.210 nan 0.000 0.433 12 A N 0.420 123.093 122.820 -0.246 0.000 2.208 12 A HA 0.027 4.349 4.320 0.003 0.000 0.209 12 A C 1.487 178.975 177.584 -0.161 0.000 1.161 12 A CA 0.415 52.353 52.037 -0.165 0.000 0.782 12 A CB -0.379 18.556 19.000 -0.107 0.000 0.816 12 A HN 0.489 nan 8.150 nan 0.000 0.477 13 S N -1.250 114.322 115.700 -0.214 0.000 2.624 13 S HA 0.429 4.901 4.470 0.003 0.000 0.263 13 S C 1.125 175.612 174.600 -0.189 0.000 1.287 13 S CA 0.047 58.145 58.200 -0.170 0.000 0.990 13 S CB 1.195 64.310 63.200 -0.142 0.000 0.950 13 S HN 0.509 nan 8.310 nan 0.000 0.561 14 G N -0.289 108.438 108.800 -0.122 0.000 3.026 14 G HA2 0.134 4.096 3.960 0.003 0.000 0.208 14 G HA3 0.134 4.096 3.960 0.003 0.000 0.208 14 G C 0.663 175.501 174.900 -0.104 0.000 1.169 14 G CA -0.480 44.557 45.100 -0.105 0.000 0.788 14 G HN 0.707 nan 8.290 nan 0.000 0.533 15 R N 0.257 120.677 120.500 -0.132 0.000 2.776 15 R HA 0.142 4.484 4.340 0.003 0.000 0.391 15 R C 1.367 177.589 176.300 -0.131 0.000 1.116 15 R CA 0.366 56.423 56.100 -0.071 0.000 1.056 15 R CB 0.326 30.637 30.300 0.019 0.000 1.369 15 R HN 0.256 nan 8.270 nan 0.000 0.590 16 T N -3.695 110.681 114.554 -0.296 0.000 3.044 16 T HA 0.133 4.485 4.350 0.003 0.000 0.250 16 T C 1.097 175.744 174.700 -0.089 0.000 1.081 16 T CA 0.113 62.011 62.100 -0.337 0.000 1.040 16 T CB 0.598 69.138 68.868 -0.546 0.000 0.962 16 T HN 0.222 nan 8.240 nan 0.000 0.506 17 G N 0.900 109.661 108.800 -0.065 0.000 2.525 17 G HA2 0.523 4.485 3.960 0.003 0.000 0.287 17 G HA3 0.523 4.485 3.960 0.003 0.000 0.287 17 G C -0.507 174.399 174.900 0.010 0.000 1.350 17 G CA -1.274 43.813 45.100 -0.021 0.000 1.039 17 G HN 0.399 nan 8.290 nan 0.000 0.513 18 R N -0.247 120.260 120.500 0.012 0.000 2.570 18 R HA 0.143 4.485 4.340 0.003 0.000 0.277 18 R C -0.127 176.184 176.300 0.018 0.000 1.039 18 R CA 0.360 56.472 56.100 0.020 0.000 1.065 18 R CB 0.519 30.829 30.300 0.016 0.000 0.964 18 R HN 0.342 nan 8.270 nan 0.000 0.428 19 R N 2.259 122.775 120.500 0.026 0.000 2.294 19 R HA 0.136 4.478 4.340 0.003 0.000 0.319 19 R C -0.373 175.936 176.300 0.016 0.000 0.984 19 R CA -0.471 55.642 56.100 0.022 0.000 0.861 19 R CB 1.033 31.353 30.300 0.034 0.000 1.104 19 R HN 0.620 nan 8.270 nan 0.000 0.451 20 N N 0.925 119.628 118.700 0.006 0.000 2.518 20 N HA 0.164 4.907 4.740 0.003 0.000 0.266 20 N C -0.261 175.249 175.510 0.001 0.000 1.196 20 N CA -0.323 52.728 53.050 0.002 0.000 0.947 20 N CB 0.873 39.352 38.487 -0.013 0.000 1.098 20 N HN 0.578 nan 8.380 nan 0.000 0.450 21 A N 1.462 124.290 122.820 0.014 0.000 2.483 21 A HA 0.307 4.629 4.320 0.003 0.000 0.238 21 A C 0.182 177.747 177.584 -0.032 0.000 1.070 21 A CA -0.164 51.889 52.037 0.026 0.000 0.770 21 A CB -0.358 18.692 19.000 0.083 0.000 1.008 21 A HN 0.692 nan 8.150 nan 0.000 0.497 22 I N -0.980 119.570 120.570 -0.035 0.000 2.822 22 I HA 0.892 5.064 4.170 0.003 0.000 0.312 22 I C -0.269 175.798 176.117 -0.084 0.000 1.011 22 I CA -0.785 60.435 61.300 -0.133 0.000 1.105 22 I CB 1.965 39.925 38.000 -0.068 0.000 1.291 22 I HN 0.838 nan 8.210 nan 0.000 0.474 23 H N -0.322 118.750 119.070 0.004 0.000 3.068 23 H HA 0.573 5.131 4.556 0.002 0.000 0.342 23 H C -1.599 173.731 175.328 0.003 0.000 1.284 23 H CA -1.148 54.902 56.048 0.003 0.000 1.181 23 H CB 0.227 29.991 29.762 0.003 0.000 1.898 23 H HN 0.714 nan 8.280 nan 0.000 0.540 24 D N 0.000 120.482 120.400 0.137 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.049 54.000 0.081 0.000 0.000 24 D CB 0.000 40.833 40.800 0.055 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000