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 1q62_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 0.000 174.758 174.700 0.097 0.000 1.109 5 T CA 0.000 62.153 62.100 0.089 0.000 1.349 5 T CB 0.000 68.946 68.868 0.130 0.000 0.612 6 T N 0.376 114.990 114.554 0.101 0.000 2.746 6 T HA -0.074 4.278 4.350 0.004 0.000 0.267 6 T C 1.447 176.236 174.700 0.148 0.000 1.039 6 T CA 1.987 64.147 62.100 0.099 0.000 1.142 6 T CB -0.723 68.188 68.868 0.072 0.000 0.866 6 T HN 0.659 nan 8.240 nan 0.000 0.444 7 Y N 2.327 122.674 120.300 0.078 0.000 2.151 7 Y HA -0.191 4.360 4.550 0.002 0.000 0.284 7 Y C 2.467 178.454 175.900 0.145 0.000 1.166 7 Y CA 1.220 59.395 58.100 0.125 0.000 1.163 7 Y CB -0.675 37.834 38.460 0.080 0.000 0.974 7 Y HN 0.180 nan 8.280 nan 0.000 0.511 8 A N -0.040 122.790 122.820 0.016 0.000 1.929 8 A HA -0.121 4.201 4.320 0.004 0.000 0.216 8 A C 1.929 179.461 177.584 -0.088 0.000 1.176 8 A CA 1.597 53.588 52.037 -0.077 0.000 0.628 8 A CB -0.704 18.333 19.000 0.062 0.000 0.816 8 A HN 0.559 nan 8.150 nan 0.000 0.444 9 D N -0.813 119.581 120.400 -0.010 0.000 2.144 9 D HA -0.139 4.503 4.640 0.004 0.000 0.199 9 D C 1.593 177.893 176.300 -0.000 0.000 0.984 9 D CA 1.175 55.174 54.000 -0.002 0.000 0.834 9 D CB -0.432 40.389 40.800 0.035 0.000 0.955 9 D HN 0.439 nan 8.370 nan 0.000 0.465 10 F N 1.683 121.556 119.950 -0.128 0.000 2.102 10 F HA -0.173 4.356 4.527 0.003 0.000 0.298 10 F C 2.043 177.736 175.800 -0.179 0.000 1.105 10 F CA 0.949 58.868 58.000 -0.136 0.000 1.239 10 F CB -0.214 38.710 39.000 -0.126 0.000 0.991 10 F HN -0.160 nan 8.300 nan 0.000 0.474 11 I N 0.499 120.793 120.570 -0.460 0.000 2.676 11 I HA -0.130 4.043 4.170 0.004 0.000 0.259 11 I C 2.421 178.319 176.117 -0.365 0.000 1.194 11 I CA 1.326 62.299 61.300 -0.544 0.000 1.473 11 I CB -1.950 35.699 38.000 -0.585 0.000 1.096 11 I HN 0.267 nan 8.210 nan 0.000 0.443 12 A N 0.123 122.787 122.820 -0.259 0.000 2.218 12 A HA 0.053 4.375 4.320 0.004 0.000 0.209 12 A C 1.467 178.955 177.584 -0.159 0.000 1.168 12 A CA 0.385 52.321 52.037 -0.169 0.000 0.804 12 A CB -0.338 18.598 19.000 -0.107 0.000 0.834 12 A HN 0.465 nan 8.150 nan 0.000 0.482 13 S N -1.047 114.529 115.700 -0.207 0.000 2.624 13 S HA 0.411 4.883 4.470 0.004 0.000 0.263 13 S C 1.128 175.621 174.600 -0.177 0.000 1.287 13 S CA 0.098 58.202 58.200 -0.160 0.000 0.990 13 S CB 1.153 64.279 63.200 -0.122 0.000 0.950 13 S HN 0.540 nan 8.310 nan 0.000 0.561 14 G N -0.079 108.655 108.800 -0.110 0.000 3.026 14 G HA2 0.142 4.104 3.960 0.004 0.000 0.208 14 G HA3 0.142 4.104 3.960 0.004 0.000 0.208 14 G C 0.647 175.493 174.900 -0.090 0.000 1.169 14 G CA -0.458 44.587 45.100 -0.092 0.000 0.788 14 G HN 0.679 nan 8.290 nan 0.000 0.533 15 R N 0.333 120.762 120.500 -0.118 0.000 2.772 15 R HA 0.115 4.457 4.340 0.004 0.000 0.358 15 R C 1.079 177.320 176.300 -0.098 0.000 1.143 15 R CA 0.374 56.445 56.100 -0.049 0.000 1.153 15 R CB 0.260 30.591 30.300 0.051 0.000 1.329 15 R HN 0.288 nan 8.270 nan 0.000 0.615 16 T N -3.802 110.598 114.554 -0.256 0.000 3.022 16 T HA 0.141 4.493 4.350 0.004 0.000 0.250 16 T C 1.079 175.734 174.700 -0.075 0.000 1.060 16 T CA 0.084 61.999 62.100 -0.307 0.000 1.013 16 T CB 0.704 69.243 68.868 -0.549 0.000 0.982 16 T HN 0.213 nan 8.240 nan 0.000 0.508 17 G N 1.020 109.786 108.800 -0.057 0.000 2.563 17 G HA2 0.509 4.472 3.960 0.004 0.000 0.283 17 G HA3 0.509 4.472 3.960 0.004 0.000 0.283 17 G C -0.465 174.444 174.900 0.015 0.000 1.309 17 G CA -1.226 43.864 45.100 -0.017 0.000 1.022 17 G HN 0.412 nan 8.290 nan 0.000 0.501 18 R N -0.343 120.165 120.500 0.013 0.000 2.570 18 R HA 0.147 4.489 4.340 0.004 0.000 0.277 18 R C -0.115 176.192 176.300 0.013 0.000 1.039 18 R CA 0.444 56.556 56.100 0.019 0.000 1.065 18 R CB 0.464 30.772 30.300 0.013 0.000 0.964 18 R HN 0.353 nan 8.270 nan 0.000 0.428 19 R N 2.380 122.890 120.500 0.017 0.000 2.295 19 R HA 0.190 4.532 4.340 0.004 0.000 0.324 19 R C -0.332 175.964 176.300 -0.007 0.000 0.968 19 R CA -0.690 55.414 56.100 0.007 0.000 0.837 19 R CB 1.001 31.312 30.300 0.018 0.000 1.133 19 R HN 0.526 nan 8.270 nan 0.000 0.450 20 N N 1.566 120.253 118.700 -0.021 0.000 2.454 20 N HA 0.024 4.766 4.740 0.004 0.000 0.254 20 N C -0.099 175.363 175.510 -0.080 0.000 1.228 20 N CA 0.206 53.228 53.050 -0.046 0.000 0.900 20 N CB 0.972 39.427 38.487 -0.053 0.000 1.089 20 N HN 0.598 nan 8.380 nan 0.000 0.449 21 A N 2.225 124.976 122.820 -0.115 0.000 2.425 21 A HA 0.269 4.591 4.320 0.004 0.000 0.242 21 A C 0.733 178.121 177.584 -0.326 0.000 1.077 21 A CA -0.462 51.469 52.037 -0.175 0.000 0.781 21 A CB -0.026 18.885 19.000 -0.149 0.000 1.020 21 A HN 0.739 nan 8.150 nan 0.000 0.494 22 I N -0.238 120.188 120.570 -0.241 0.000 2.396 22 I HA 0.436 4.608 4.170 0.004 0.000 0.292 22 I C 0.264 176.241 176.117 -0.233 0.000 0.999 22 I CA -0.637 60.522 61.300 -0.235 0.000 1.310 22 I CB 0.779 38.723 38.000 -0.094 0.000 1.404 22 I HN 0.700 nan 8.210 nan 0.000 0.496 23 H N 4.895 123.967 119.070 0.004 0.000 2.298 23 H HA 0.318 4.875 4.556 0.002 0.000 0.331 23 H C -0.098 175.232 175.328 0.003 0.000 1.161 23 H CA 0.682 56.732 56.048 0.003 0.000 1.711 23 H CB 0.074 29.837 29.762 0.003 0.000 1.512 23 H HN 0.854 nan 8.280 nan 0.000 0.604 24 D N 0.000 120.485 120.400 0.142 0.000 0.000 24 D HA 0.000 4.642 4.640 0.004 0.000 0.000 24 D CA 0.000 54.042 54.000 0.070 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