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 3i7h_1_B DATA FIRST_RESID 88 DATA SEQUENCE ILPKVLHKRT LGLS 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 88 I HA 0.000 nan 4.170 nan 0.000 0.288 88 I C 0.000 176.125 176.117 0.014 0.000 1.063 88 I CA 0.000 61.306 61.300 0.010 0.000 1.566 88 I CB 0.000 38.005 38.000 0.008 0.000 1.214 89 L N 5.599 126.830 121.223 0.012 0.000 2.064 89 L HA -0.037 4.303 4.340 0.000 0.000 0.216 89 L C -0.899 175.985 176.870 0.023 0.000 1.077 89 L CA 2.806 57.655 54.840 0.015 0.000 0.766 89 L CB -1.590 40.476 42.059 0.012 0.000 0.890 89 L HN 0.700 nan 8.230 nan 0.000 0.435 90 P HA -0.172 nan 4.420 nan 0.000 0.213 90 P C 1.522 178.856 177.300 0.055 0.000 1.170 90 P CA 1.646 64.765 63.100 0.031 0.000 0.893 90 P CB -0.101 31.608 31.700 0.015 0.000 0.784 91 K N -0.335 120.092 120.400 0.046 0.000 2.044 91 K HA -0.105 4.215 4.320 0.000 0.000 0.210 91 K C 2.020 178.670 176.600 0.083 0.000 1.049 91 K CA 1.512 57.841 56.287 0.071 0.000 0.927 91 K CB -1.310 31.215 32.500 0.043 0.000 0.713 91 K HN 0.016 nan 8.250 nan 0.000 0.443 92 V N 2.375 122.318 119.914 0.049 0.000 2.324 92 V HA -0.259 3.861 4.120 0.000 0.000 0.250 92 V C 2.379 178.495 176.094 0.037 0.000 1.060 92 V CA 1.664 63.985 62.300 0.035 0.000 1.042 92 V CB -0.556 31.280 31.823 0.021 0.000 0.650 92 V HN 0.289 nan 8.190 nan 0.000 0.450 93 L N -0.488 120.764 121.223 0.048 0.000 2.027 93 L HA -0.205 4.135 4.340 0.000 0.000 0.206 93 L C 2.641 179.542 176.870 0.052 0.000 1.074 93 L CA 2.300 57.165 54.840 0.043 0.000 0.745 93 L CB -0.830 41.256 42.059 0.046 0.000 0.898 93 L HN 0.478 nan 8.230 nan 0.000 0.433 94 H N 0.389 119.459 119.070 -0.000 0.000 2.421 94 H HA -0.129 4.427 4.556 -0.000 0.000 0.298 94 H C 2.195 177.523 175.328 -0.000 0.000 1.087 94 H CA 1.492 57.540 56.048 -0.000 0.000 1.330 94 H CB 0.194 29.956 29.762 -0.000 0.000 1.388 94 H HN 0.123 nan 8.280 nan 0.000 0.526 95 K N 0.227 120.601 120.400 -0.044 0.000 1.991 95 K HA -0.194 4.126 4.320 0.000 0.000 0.212 95 K C 2.395 178.926 176.600 -0.114 0.000 1.049 95 K CA 1.448 57.681 56.287 -0.089 0.000 0.932 95 K CB -0.208 32.288 32.500 -0.007 0.000 0.717 95 K HN 0.218 nan 8.250 nan 0.000 0.441 96 R N 0.491 120.953 120.500 -0.063 0.000 2.154 96 R HA -0.167 4.173 4.340 0.000 0.000 0.248 96 R C 2.097 178.355 176.300 -0.070 0.000 1.155 96 R CA 1.808 57.878 56.100 -0.050 0.000 0.979 96 R CB -0.242 30.043 30.300 -0.025 0.000 0.869 96 R HN 0.135 nan 8.270 nan 0.000 0.452 97 T N -0.291 114.199 114.554 -0.108 0.000 3.014 97 T HA 0.096 4.446 4.350 0.000 0.000 0.263 97 T C 1.436 176.058 174.700 -0.129 0.000 1.078 97 T CA 0.574 62.611 62.100 -0.106 0.000 1.135 97 T CB 0.156 68.956 68.868 -0.112 0.000 0.895 97 T HN 0.179 nan 8.240 nan 0.000 0.480 98 L N -0.483 120.632 121.223 -0.181 0.000 2.463 98 L HA 0.358 4.698 4.340 0.000 0.000 0.219 98 L C 1.349 178.167 176.870 -0.088 0.000 1.088 98 L CA 0.443 55.192 54.840 -0.151 0.000 0.849 98 L CB 0.432 42.370 42.059 -0.201 0.000 1.012 98 L HN 0.417 nan 8.230 nan 0.000 0.468 99 G N -0.149 108.605 108.800 -0.076 0.000 2.467 99 G HA2 -0.034 3.926 3.960 0.000 0.000 0.226 99 G HA3 -0.034 3.926 3.960 0.000 0.000 0.226 99 G C 0.127 175.002 174.900 -0.041 0.000 1.162 99 G CA -0.548 44.523 45.100 -0.048 0.000 0.838 99 G HN 0.015 nan 8.290 nan 0.000 0.498 100 L N -0.924 120.273 121.223 -0.044 0.000 4.813 100 L HA -0.242 4.098 4.340 0.000 0.000 0.434 100 L C 1.800 178.656 176.870 -0.024 0.000 1.106 100 L CA 1.569 56.391 54.840 -0.030 0.000 0.991 100 L CB -2.527 39.520 42.059 -0.021 0.000 2.005 100 L HN 0.756 nan 8.230 nan 0.000 0.817 101 S N 0.000 115.681 115.700 -0.031 0.000 2.498 101 S HA 0.000 4.470 4.470 0.000 0.000 0.327 101 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 101 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 101 S HN 0.000 nan 8.310 nan 0.000 0.517