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 1xh7_1_B 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 0.099 0.000 1.109 5 T CA 0.000 62.153 62.100 0.088 0.000 1.349 5 T CB 0.000 68.944 68.868 0.126 0.000 0.612 6 T N 0.256 114.874 114.554 0.106 0.000 2.777 6 T HA -0.032 4.320 4.350 0.003 0.000 0.266 6 T C 1.430 176.222 174.700 0.153 0.000 1.040 6 T CA 1.808 63.969 62.100 0.102 0.000 1.141 6 T CB -0.675 68.238 68.868 0.076 0.000 0.868 6 T HN 0.634 nan 8.240 nan 0.000 0.444 7 Y N 2.465 122.810 120.300 0.076 0.000 2.114 7 Y HA -0.152 4.400 4.550 0.002 0.000 0.282 7 Y C 2.536 178.520 175.900 0.140 0.000 1.165 7 Y CA 1.191 59.364 58.100 0.121 0.000 1.148 7 Y CB -0.767 37.739 38.460 0.076 0.000 0.972 7 Y HN 0.174 nan 8.280 nan 0.000 0.504 8 A N 0.273 123.089 122.820 -0.006 0.000 1.902 8 A HA -0.205 4.117 4.320 0.003 0.000 0.217 8 A C 1.922 179.449 177.584 -0.096 0.000 1.181 8 A CA 2.014 53.992 52.037 -0.097 0.000 0.623 8 A CB -0.868 18.153 19.000 0.034 0.000 0.818 8 A HN 0.602 nan 8.150 nan 0.000 0.443 9 D N -1.116 119.277 120.400 -0.013 0.000 2.144 9 D HA -0.126 4.516 4.640 0.003 0.000 0.199 9 D C 1.587 177.894 176.300 0.011 0.000 0.984 9 D CA 1.161 55.163 54.000 0.002 0.000 0.834 9 D CB -0.450 40.374 40.800 0.040 0.000 0.955 9 D HN 0.473 nan 8.370 nan 0.000 0.465 10 F N 1.646 121.523 119.950 -0.123 0.000 2.102 10 F HA -0.156 4.373 4.527 0.002 0.000 0.298 10 F C 2.016 177.717 175.800 -0.165 0.000 1.105 10 F CA 0.896 58.823 58.000 -0.122 0.000 1.239 10 F CB -0.154 38.783 39.000 -0.104 0.000 0.991 10 F HN -0.176 nan 8.300 nan 0.000 0.474 11 I N 0.700 121.037 120.570 -0.388 0.000 2.394 11 I HA -0.174 3.998 4.170 0.003 0.000 0.251 11 I C 2.506 178.426 176.117 -0.328 0.000 1.136 11 I CA 1.363 62.386 61.300 -0.463 0.000 1.425 11 I CB -2.175 35.543 38.000 -0.471 0.000 1.079 11 I HN 0.258 nan 8.210 nan 0.000 0.425 12 A N 0.302 122.983 122.820 -0.231 0.000 2.218 12 A HA 0.047 4.369 4.320 0.003 0.000 0.209 12 A C 1.476 178.972 177.584 -0.148 0.000 1.168 12 A CA 0.417 52.361 52.037 -0.155 0.000 0.804 12 A CB -0.405 18.537 19.000 -0.098 0.000 0.834 12 A HN 0.483 nan 8.150 nan 0.000 0.482 13 S N -1.102 114.481 115.700 -0.195 0.000 2.614 13 S HA 0.424 4.896 4.470 0.003 0.000 0.265 13 S C 1.046 175.539 174.600 -0.179 0.000 1.303 13 S CA 0.088 58.195 58.200 -0.155 0.000 1.000 13 S CB 1.237 64.362 63.200 -0.124 0.000 0.935 13 S HN 0.533 nan 8.310 nan 0.000 0.551 14 G N -0.042 108.690 108.800 -0.114 0.000 3.181 14 G HA2 0.150 4.112 3.960 0.003 0.000 0.219 14 G HA3 0.150 4.112 3.960 0.003 0.000 0.219 14 G C 0.756 175.600 174.900 -0.094 0.000 1.182 14 G CA -0.520 44.520 45.100 -0.099 0.000 0.791 14 G HN 0.650 nan 8.290 nan 0.000 0.537 15 R N 0.354 120.779 120.500 -0.125 0.000 2.652 15 R HA 0.088 4.429 4.340 0.003 0.000 0.372 15 R C 1.582 177.827 176.300 -0.092 0.000 1.104 15 R CA 0.579 56.651 56.100 -0.047 0.000 1.072 15 R CB 0.341 30.677 30.300 0.060 0.000 1.367 15 R HN 0.365 nan 8.270 nan 0.000 0.577 16 T N -3.559 110.821 114.554 -0.290 0.000 3.037 16 T HA 0.112 4.464 4.350 0.003 0.000 0.251 16 T C 1.171 175.824 174.700 -0.078 0.000 1.079 16 T CA 0.191 62.100 62.100 -0.319 0.000 1.067 16 T CB 0.497 69.008 68.868 -0.596 0.000 0.948 16 T HN 0.150 nan 8.240 nan 0.000 0.496 17 G N 1.097 109.859 108.800 -0.063 0.000 2.570 17 G HA2 0.455 4.417 3.960 0.003 0.000 0.276 17 G HA3 0.455 4.417 3.960 0.003 0.000 0.276 17 G C -0.359 174.550 174.900 0.015 0.000 1.346 17 G CA -1.092 43.996 45.100 -0.019 0.000 1.034 17 G HN 0.446 nan 8.290 nan 0.000 0.512 18 R N -0.495 120.014 120.500 0.015 0.000 2.590 18 R HA 0.195 4.537 4.340 0.003 0.000 0.274 18 R C -0.002 176.313 176.300 0.024 0.000 1.061 18 R CA 0.315 56.429 56.100 0.025 0.000 1.081 18 R CB 0.528 30.839 30.300 0.019 0.000 0.984 18 R HN 0.379 nan 8.270 nan 0.000 0.448 19 R N 2.138 122.657 120.500 0.032 0.000 2.294 19 R HA 0.231 4.573 4.340 0.003 0.000 0.319 19 R C -0.392 175.923 176.300 0.026 0.000 0.984 19 R CA -0.711 55.407 56.100 0.031 0.000 0.861 19 R CB 1.042 31.367 30.300 0.043 0.000 1.104 19 R HN 0.568 nan 8.270 nan 0.000 0.451 20 N N 1.301 120.014 118.700 0.022 0.000 2.515 20 N HA 0.258 5.000 4.740 0.003 0.000 0.279 20 N C -0.280 175.245 175.510 0.025 0.000 1.164 20 N CA -0.330 52.734 53.050 0.023 0.000 0.982 20 N CB 1.291 39.791 38.487 0.020 0.000 1.170 20 N HN 0.553 nan 8.380 nan 0.000 0.474 21 A N 0.826 123.663 122.820 0.028 0.000 2.313 21 A HA 0.516 4.838 4.320 0.003 0.000 0.261 21 A C 0.569 178.176 177.584 0.038 0.000 1.090 21 A CA -0.554 51.501 52.037 0.030 0.000 0.807 21 A CB -0.044 18.976 19.000 0.033 0.000 1.055 21 A HN 0.735 nan 8.150 nan 0.000 0.492 22 I N -1.994 118.596 120.570 0.034 0.000 2.918 22 I HA 0.672 4.844 4.170 0.003 0.000 0.316 22 I C 0.075 176.245 176.117 0.088 0.000 1.001 22 I CA -0.548 60.779 61.300 0.044 0.000 1.142 22 I CB 1.293 39.301 38.000 0.014 0.000 1.356 22 I HN 0.659 nan 8.210 nan 0.000 0.524 23 H N 1.036 120.108 119.070 0.004 0.000 3.046 23 H HA 0.276 4.833 4.556 0.002 0.000 0.363 23 H C -1.489 173.841 175.328 0.003 0.000 1.203 23 H CA -0.599 55.450 56.048 0.003 0.000 1.169 23 H CB 1.976 31.740 29.762 0.003 0.000 1.851 23 H HN 0.940 nan 8.280 nan 0.000 0.546 24 D N 0.000 120.475 120.400 0.125 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.073 54.000 0.122 0.000 0.000 24 D CB 0.000 40.839 40.800 0.065 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000