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 3i7n_1_B DATA FIRST_RESID 5 DATA SEQUENCE NITRDLIRRQ IKE 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 5 N C 0.000 175.510 175.510 -0.000 0.000 1.280 5 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 5 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 6 I N 2.212 122.782 120.570 -0.000 0.000 2.361 6 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 6 I C 1.395 177.512 176.117 -0.000 0.000 1.133 6 I CA 1.409 62.709 61.300 -0.000 0.000 1.413 6 I CB 0.156 38.156 38.000 -0.000 0.000 1.073 6 I HN 0.555 8.765 8.210 -0.000 0.000 0.424 7 T N 0.880 115.434 114.554 -0.000 0.000 2.720 7 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 7 T C 1.928 176.628 174.700 -0.000 0.000 1.037 7 T CA 1.234 63.334 62.100 -0.000 0.000 1.144 7 T CB -0.235 68.633 68.868 -0.000 0.000 0.864 7 T HN 0.410 8.650 8.240 -0.000 0.000 0.444 8 R N 0.920 121.420 120.500 -0.000 0.000 2.115 8 R HA -0.058 4.282 4.340 -0.000 0.000 0.230 8 R C 2.088 178.388 176.300 -0.000 0.000 1.111 8 R CA 1.282 57.382 56.100 -0.000 0.000 0.976 8 R CB -0.262 30.038 30.300 -0.000 0.000 0.870 8 R HN 0.437 8.707 8.270 -0.000 0.000 0.445 9 D N 0.844 121.244 120.400 -0.000 0.000 2.144 9 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 9 D C 1.994 178.294 176.300 -0.000 0.000 0.978 9 D CA 1.007 55.007 54.000 -0.000 0.000 0.833 9 D CB -0.040 40.760 40.800 -0.000 0.000 0.961 9 D HN 0.214 8.584 8.370 -0.000 0.000 0.470 10 L N 0.315 121.538 121.223 -0.000 0.000 2.072 10 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 10 L C 2.527 179.397 176.870 -0.000 0.000 1.079 10 L CA 0.450 55.290 54.840 -0.000 0.000 0.752 10 L CB -0.220 41.839 42.059 -0.000 0.000 0.906 10 L HN -0.059 8.171 8.230 -0.000 0.000 0.436 11 I N -0.256 120.314 120.570 -0.000 0.000 2.163 11 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 11 I C 2.743 178.860 176.117 -0.000 0.000 1.085 11 I CA 1.385 62.685 61.300 -0.000 0.000 1.347 11 I CB -0.241 37.759 38.000 -0.000 0.000 1.044 11 I HN 0.149 8.359 8.210 -0.000 0.000 0.408 12 R N 0.110 120.610 120.500 -0.000 0.000 2.091 12 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 12 R C 2.443 178.743 176.300 -0.000 0.000 1.136 12 R CA 1.371 57.471 56.100 -0.000 0.000 0.959 12 R CB -0.404 29.896 30.300 -0.000 0.000 0.856 12 R HN 0.260 8.530 8.270 -0.000 0.000 0.437 13 R N 1.068 121.568 120.500 -0.000 0.000 2.105 13 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 13 R C 1.805 178.105 176.300 -0.000 0.000 1.135 13 R CA 1.820 57.920 56.100 -0.000 0.000 0.967 13 R CB -0.004 30.296 30.300 -0.000 0.000 0.861 13 R HN 0.383 8.653 8.270 -0.000 0.000 0.442 14 Q N -0.536 119.264 119.800 -0.000 0.000 2.369 14 Q HA -0.062 4.278 4.340 -0.000 0.000 0.206 14 Q C 1.057 177.057 176.000 -0.000 0.000 0.963 14 Q CA 0.488 56.291 55.803 -0.000 0.000 0.894 14 Q CB 0.293 29.030 28.738 -0.000 0.000 0.965 14 Q HN 0.279 8.549 8.270 -0.000 0.000 0.475 15 I N 0.624 121.194 120.570 -0.000 0.000 3.883 15 I HA 0.060 4.230 4.170 -0.000 0.000 0.326 15 I C 0.597 176.714 176.117 -0.000 0.000 1.283 15 I CA -0.028 61.272 61.300 -0.000 0.000 1.161 15 I CB -1.126 36.874 38.000 -0.000 0.000 1.012 15 I HN 0.134 8.344 8.210 -0.000 0.000 0.421 16 K N 1.201 121.601 120.400 -0.000 0.000 2.365 16 K HA -0.291 4.029 4.320 -0.000 0.000 0.354 16 K C 0.550 177.150 176.600 -0.000 0.000 1.535 16 K CA 1.050 57.337 56.287 -0.000 0.000 0.919 16 K CB -0.129 32.371 32.500 -0.000 0.000 1.108 16 K HN 0.176 8.426 8.250 -0.000 0.000 0.893 17 E N 0.000 120.200 120.200 -0.000 0.000 0.000 17 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 17 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 17 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 17 E HN 0.000 8.360 8.360 -0.000 0.000 0.000