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 3mvj_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 0.000 174.753 174.700 0.089 0.000 1.109 5 T CA 0.000 62.139 62.100 0.066 0.000 1.349 5 T CB 0.000 68.922 68.868 0.089 0.000 0.612 6 T N 0.377 114.991 114.554 0.101 0.000 2.788 6 T HA -0.074 4.278 4.350 0.004 0.000 0.268 6 T C 1.354 176.183 174.700 0.214 0.000 1.044 6 T CA 1.823 63.995 62.100 0.120 0.000 1.139 6 T CB -0.576 68.339 68.868 0.079 0.000 0.867 6 T HN 0.603 nan 8.240 nan 0.000 0.454 7 Y N 2.149 122.489 120.300 0.066 0.000 2.293 7 Y HA 0.125 4.676 4.550 0.002 0.000 0.291 7 Y C 2.469 178.461 175.900 0.154 0.000 1.137 7 Y CA 0.248 58.416 58.100 0.112 0.000 1.202 7 Y CB -0.968 37.534 38.460 0.070 0.000 0.990 7 Y HN 0.186 nan 8.280 nan 0.000 0.537 8 A N 0.000 122.857 122.820 0.062 0.000 1.902 8 A HA -0.166 4.156 4.320 0.004 0.000 0.217 8 A C 1.985 179.568 177.584 -0.001 0.000 1.181 8 A CA 1.883 53.889 52.037 -0.050 0.000 0.623 8 A CB -0.688 18.300 19.000 -0.019 0.000 0.818 8 A HN 0.467 nan 8.150 nan 0.000 0.443 9 D N -1.127 119.318 120.400 0.075 0.000 2.144 9 D HA -0.112 4.530 4.640 0.004 0.000 0.200 9 D C 1.599 177.962 176.300 0.106 0.000 0.978 9 D CA 1.134 55.179 54.000 0.074 0.000 0.833 9 D CB -0.407 40.445 40.800 0.087 0.000 0.961 9 D HN 0.486 nan 8.370 nan 0.000 0.470 10 F N 1.968 121.935 119.950 0.028 0.000 2.146 10 F HA -0.163 4.365 4.527 0.002 0.000 0.298 10 F C 2.009 177.808 175.800 -0.000 0.000 1.096 10 F CA 0.877 58.904 58.000 0.045 0.000 1.275 10 F CB -0.132 38.947 39.000 0.132 0.000 1.008 10 F HN -0.189 nan 8.300 nan 0.000 0.480 11 I N 0.984 121.464 120.570 -0.151 0.000 2.315 11 I HA -0.259 3.914 4.170 0.004 0.000 0.251 11 I C 2.470 178.440 176.117 -0.246 0.000 1.125 11 I CA 1.512 62.641 61.300 -0.285 0.000 1.392 11 I CB -2.464 35.381 38.000 -0.258 0.000 1.065 11 I HN 0.309 nan 8.210 nan 0.000 0.424 12 A N 0.341 123.063 122.820 -0.163 0.000 2.267 12 A HA 0.110 4.432 4.320 0.004 0.000 0.213 12 A C 1.377 178.895 177.584 -0.110 0.000 1.192 12 A CA 0.284 52.251 52.037 -0.118 0.000 0.851 12 A CB -0.320 18.639 19.000 -0.070 0.000 0.881 12 A HN 0.482 nan 8.150 nan 0.000 0.494 13 S N -0.679 114.940 115.700 -0.136 0.000 2.593 13 S HA 0.388 4.860 4.470 0.004 0.000 0.269 13 S C 0.999 175.512 174.600 -0.143 0.000 1.334 13 S CA 0.123 58.259 58.200 -0.106 0.000 1.015 13 S CB 1.195 64.347 63.200 -0.080 0.000 0.912 13 S HN 0.604 nan 8.310 nan 0.000 0.541 14 G N 0.575 109.320 108.800 -0.092 0.000 3.332 14 G HA2 0.183 4.145 3.960 0.004 0.000 0.242 14 G HA3 0.183 4.145 3.960 0.004 0.000 0.242 14 G C 0.526 175.365 174.900 -0.102 0.000 1.276 14 G CA -0.612 44.433 45.100 -0.091 0.000 0.988 14 G HN 0.710 nan 8.290 nan 0.000 0.517 15 R N 0.149 120.552 120.500 -0.160 0.000 2.688 15 R HA 0.093 4.435 4.340 0.004 0.000 0.396 15 R C 1.176 177.361 176.300 -0.191 0.000 1.081 15 R CA 0.317 56.352 56.100 -0.109 0.000 1.093 15 R CB 0.161 30.454 30.300 -0.012 0.000 1.338 15 R HN 0.286 nan 8.270 nan 0.000 0.613 16 T N -3.522 110.857 114.554 -0.292 0.000 3.060 16 T HA 0.128 4.480 4.350 0.004 0.000 0.249 16 T C 1.082 175.758 174.700 -0.040 0.000 1.079 16 T CA 0.144 62.070 62.100 -0.290 0.000 1.013 16 T CB 0.616 69.251 68.868 -0.389 0.000 0.975 16 T HN 0.220 nan 8.240 nan 0.000 0.518 17 G N 1.077 109.856 108.800 -0.035 0.000 2.563 17 G HA2 0.489 4.451 3.960 0.004 0.000 0.283 17 G HA3 0.489 4.451 3.960 0.004 0.000 0.283 17 G C -0.454 174.467 174.900 0.036 0.000 1.309 17 G CA -1.237 43.866 45.100 0.005 0.000 1.022 17 G HN 0.437 nan 8.290 nan 0.000 0.501 18 R N -0.142 120.377 120.500 0.032 0.000 2.522 18 R HA 0.169 4.511 4.340 0.004 0.000 0.284 18 R C -0.119 176.200 176.300 0.030 0.000 1.032 18 R CA 0.315 56.436 56.100 0.035 0.000 1.049 18 R CB 0.548 30.864 30.300 0.028 0.000 0.956 18 R HN 0.360 nan 8.270 nan 0.000 0.422 19 R N 2.139 122.660 120.500 0.035 0.000 2.346 19 R HA 0.208 4.550 4.340 0.004 0.000 0.311 19 R C -0.259 176.053 176.300 0.021 0.000 0.983 19 R CA -0.782 55.334 56.100 0.028 0.000 0.880 19 R CB 0.913 31.235 30.300 0.037 0.000 1.100 19 R HN 0.492 nan 8.270 nan 0.000 0.453 20 N N 1.194 119.902 118.700 0.013 0.000 2.525 20 N HA 0.129 4.871 4.740 0.004 0.000 0.271 20 N C -0.249 175.259 175.510 -0.002 0.000 1.194 20 N CA -0.090 52.969 53.050 0.014 0.000 0.964 20 N CB 1.068 39.566 38.487 0.018 0.000 1.126 20 N HN 0.642 nan 8.380 nan 0.000 0.452 21 A N 1.331 124.156 122.820 0.008 0.000 2.498 21 A HA 0.265 4.587 4.320 0.004 0.000 0.239 21 A C 0.343 177.894 177.584 -0.055 0.000 1.068 21 A CA -0.314 51.720 52.037 -0.004 0.000 0.766 21 A CB -0.454 18.558 19.000 0.021 0.000 1.003 21 A HN 0.623 nan 8.150 nan 0.000 0.497 22 I N 0.890 121.408 120.570 -0.087 0.000 2.474 22 I HA 0.285 4.457 4.170 0.004 0.000 0.287 22 I C 1.174 177.204 176.117 -0.144 0.000 1.048 22 I CA -0.180 60.998 61.300 -0.202 0.000 1.383 22 I CB 0.225 38.129 38.000 -0.160 0.000 1.412 22 I HN 0.750 nan 8.210 nan 0.000 0.531 23 H N 2.750 121.823 119.070 0.006 0.000 2.316 23 H HA 0.245 4.803 4.556 0.003 0.000 0.314 23 H C 0.048 175.379 175.328 0.005 0.000 1.057 23 H CA -0.111 55.940 56.048 0.005 0.000 1.402 23 H CB -0.406 29.359 29.762 0.004 0.000 1.443 23 H HN 0.572 nan 8.280 nan 0.000 0.559 24 D N 0.000 120.489 120.400 0.148 0.000 0.000 24 D HA 0.000 4.642 4.640 0.004 0.000 0.000 24 D CA 0.000 54.060 54.000 0.101 0.000 0.000 24 D CB 0.000 40.880 40.800 0.134 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000