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 2q5d_1_D DATA FIRST_RESID 42 DATA SEQUENCE ERRRRLLELQ KSKRLDYVNH ARR 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 42 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 42 E C 0.000 176.600 176.600 -0.000 0.000 1.382 42 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 42 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 43 R N 0.617 121.117 120.500 -0.000 0.000 2.153 43 R HA -0.119 4.221 4.340 -0.000 0.000 0.252 43 R C 2.817 179.117 176.300 -0.000 0.000 1.158 43 R CA 4.382 60.482 56.100 -0.000 0.000 0.975 43 R CB -2.105 28.195 30.300 -0.000 0.000 0.871 43 R HN 1.232 9.502 8.270 -0.000 0.000 0.450 44 R N -0.870 119.630 120.500 -0.000 0.000 2.092 44 R HA 0.010 4.350 4.340 -0.000 0.000 0.226 44 R C 2.938 179.238 176.300 -0.000 0.000 1.140 44 R CA 3.111 59.211 56.100 -0.000 0.000 0.910 44 R CB -1.708 28.592 30.300 -0.000 0.000 0.822 44 R HN 0.855 9.125 8.270 -0.000 0.000 0.433 45 R N -0.135 120.365 120.500 -0.000 0.000 2.103 45 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 45 R C 2.840 179.140 176.300 -0.000 0.000 1.142 45 R CA 3.043 59.143 56.100 -0.000 0.000 0.960 45 R CB -1.913 28.387 30.300 -0.000 0.000 0.858 45 R HN 0.886 9.156 8.270 -0.000 0.000 0.439 46 R N 0.003 120.503 120.500 -0.000 0.000 2.148 46 R HA 0.330 4.670 4.340 -0.000 0.000 0.227 46 R C 2.897 179.197 176.300 -0.000 0.000 1.103 46 R CA 2.061 58.161 56.100 -0.000 0.000 0.983 46 R CB -1.724 28.576 30.300 -0.000 0.000 0.874 46 R HN 0.914 9.184 8.270 -0.000 0.000 0.451 47 L N -0.236 120.987 121.223 -0.000 0.000 2.007 47 L HA 0.377 4.717 4.340 -0.000 0.000 0.205 47 L C 3.336 180.206 176.870 -0.000 0.000 1.073 47 L CA 2.384 57.224 54.840 -0.000 0.000 0.744 47 L CB -1.734 40.325 42.059 -0.000 0.000 0.898 47 L HN 0.701 8.931 8.230 -0.000 0.000 0.435 48 L N -0.242 120.981 121.223 -0.000 0.000 1.990 48 L HA -0.113 4.227 4.340 -0.000 0.000 0.213 48 L C 2.952 179.822 176.870 -0.000 0.000 1.072 48 L CA 4.230 59.070 54.840 -0.000 0.000 0.755 48 L CB -2.284 39.775 42.059 -0.000 0.000 0.889 48 L HN 0.854 9.084 8.230 -0.000 0.000 0.432 49 E N -0.179 120.021 120.200 -0.000 0.000 2.136 49 E HA -0.102 4.248 4.350 -0.000 0.000 0.202 49 E C 2.552 179.152 176.600 -0.000 0.000 1.019 49 E CA 3.865 60.265 56.400 -0.000 0.000 0.819 49 E CB -1.578 28.122 29.700 -0.000 0.000 0.739 49 E HN 1.631 9.991 8.360 -0.000 0.000 0.458 50 L N -0.187 121.036 121.223 -0.000 0.000 1.988 50 L HA 0.159 4.499 4.340 -0.000 0.000 0.207 50 L C 3.109 179.979 176.870 -0.000 0.000 1.071 50 L CA 3.344 58.184 54.840 -0.000 0.000 0.744 50 L CB -2.039 40.020 42.059 -0.000 0.000 0.893 50 L HN 0.757 8.987 8.230 -0.000 0.000 0.433 51 Q N -0.034 119.766 119.800 -0.000 0.000 2.197 51 Q HA -0.237 4.103 4.340 -0.000 0.000 0.207 51 Q C 2.439 178.439 176.000 -0.000 0.000 0.984 51 Q CA 3.739 59.542 55.803 -0.000 0.000 0.869 51 Q CB -1.302 27.436 28.738 -0.000 0.000 0.906 51 Q HN 0.998 9.268 8.270 -0.000 0.000 0.426 52 K N -0.193 120.207 120.400 -0.000 0.000 2.262 52 K HA 0.418 4.738 4.320 -0.000 0.000 0.200 52 K C 2.673 179.273 176.600 -0.000 0.000 1.049 52 K CA 1.504 57.791 56.287 -0.000 0.000 0.979 52 K CB -1.035 31.465 32.500 -0.000 0.000 0.773 52 K HN 0.869 9.119 8.250 -0.000 0.000 0.474 53 S N 1.586 117.286 115.700 -0.000 0.000 2.348 53 S HA -0.064 4.406 4.470 -0.000 0.000 0.221 53 S C 2.547 177.147 174.600 -0.000 0.000 1.033 53 S CA 2.906 61.106 58.200 -0.000 0.000 1.010 53 S CB -0.751 62.449 63.200 -0.000 0.000 0.891 53 S HN 0.745 9.055 8.310 -0.000 0.000 0.442 54 K N 0.531 120.931 120.400 -0.000 0.000 2.077 54 K HA -0.187 4.133 4.320 -0.000 0.000 0.213 54 K C 2.577 179.177 176.600 -0.000 0.000 1.051 54 K CA 3.099 59.386 56.287 -0.000 0.000 0.929 54 K CB -2.060 30.440 32.500 -0.000 0.000 0.715 54 K HN 0.867 9.117 8.250 -0.000 0.000 0.451 55 R N -0.365 120.135 120.500 -0.000 0.000 2.154 55 R HA -0.024 4.316 4.340 -0.000 0.000 0.236 55 R C 3.148 179.448 176.300 -0.000 0.000 1.121 55 R CA 3.726 59.826 56.100 -0.000 0.000 0.915 55 R CB -2.025 28.275 30.300 -0.000 0.000 0.856 55 R HN 1.298 9.568 8.270 -0.000 0.000 0.431 56 L N 0.183 121.406 121.223 -0.000 0.000 2.089 56 L HA -0.091 4.250 4.340 -0.000 0.000 0.213 56 L C 2.645 179.515 176.870 -0.000 0.000 1.079 56 L CA 3.901 58.741 54.840 -0.000 0.000 0.758 56 L CB -2.215 39.843 42.059 -0.000 0.000 0.891 56 L HN 0.876 9.106 8.230 -0.000 0.000 0.433 57 D N -2.685 117.715 120.400 -0.000 0.000 2.110 57 D HA -0.039 4.601 4.640 -0.000 0.000 0.202 57 D C 2.260 178.560 176.300 -0.000 0.000 0.975 57 D CA 2.043 56.043 54.000 -0.000 0.000 0.839 57 D CB -0.874 39.926 40.800 -0.000 0.000 0.996 57 D HN 1.323 9.693 8.370 -0.000 0.000 0.464 58 Y N -0.308 119.992 120.300 -0.000 0.000 2.651 58 Y HA 0.347 4.897 4.550 -0.000 0.000 0.293 58 Y C 2.766 178.666 175.900 -0.000 0.000 1.151 58 Y CA 1.953 60.053 58.100 -0.000 0.000 1.362 58 Y CB -1.194 37.266 38.460 -0.000 0.000 0.973 58 Y HN 0.589 8.869 8.280 -0.000 0.000 0.561 59 V N -0.882 119.032 119.914 -0.000 0.000 3.263 59 V HA 0.063 4.183 4.120 -0.000 0.000 0.248 59 V C 1.729 177.823 176.094 -0.000 0.000 1.145 59 V CA 1.816 64.116 62.300 -0.000 0.000 1.107 59 V CB -1.193 30.630 31.823 -0.000 0.000 0.797 59 V HN 0.656 8.846 8.190 -0.000 0.000 0.467 60 N N -0.538 118.162 118.700 -0.000 0.000 2.245 60 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 60 N C 2.030 177.540 175.510 -0.000 0.000 1.036 60 N CA 2.500 55.550 53.050 -0.000 0.000 0.857 60 N CB -1.104 37.383 38.487 -0.000 0.000 1.015 60 N HN 0.979 9.359 8.380 -0.000 0.000 0.436 61 H N -0.649 118.421 119.070 -0.000 0.000 2.400 61 H HA 0.152 4.708 4.556 -0.000 0.000 0.295 61 H C 2.666 177.994 175.328 -0.000 0.000 1.118 61 H CA 2.947 58.995 56.048 -0.000 0.000 1.256 61 H CB -0.941 28.821 29.762 -0.000 0.000 1.365 61 H HN 0.888 9.168 8.280 -0.000 0.000 0.502 62 A N 0.279 123.099 122.820 -0.000 0.000 2.016 62 A HA 0.242 4.562 4.320 -0.000 0.000 0.217 62 A C 2.732 180.316 177.584 -0.000 0.000 1.162 62 A CA 2.115 54.152 52.037 -0.000 0.000 0.662 62 A CB -0.761 18.239 19.000 -0.000 0.000 0.812 62 A HN 0.942 9.092 8.150 -0.000 0.000 0.450 63 R N -0.421 120.079 120.500 -0.000 0.000 2.057 63 R HA 0.166 4.506 4.340 -0.000 0.000 0.229 63 R C 1.891 178.191 176.300 -0.000 0.000 1.136 63 R CA 1.938 58.038 56.100 -0.000 0.000 0.952 63 R CB -1.561 28.739 30.300 -0.000 0.000 0.848 63 R HN 0.824 9.094 8.270 -0.000 0.000 0.430 64 R N 0.000 120.500 120.500 -0.000 0.000 2.786 64 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 64 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 64 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 64 R HN 0.000 8.270 8.270 -0.000 0.000 0.535