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 3dcg_1_F DATA FIRST_RESID 140 DATA SEQUENCE NKVGSLQYLA LAALIK 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 140 N HA 0.000 nan 4.740 nan 0.000 0.220 140 N C 0.000 175.510 175.510 0.000 0.000 1.280 140 N CA 0.000 53.051 53.050 0.001 0.000 0.885 140 N CB 0.000 38.490 38.487 0.005 0.000 1.341 141 K N 0.767 121.166 120.400 -0.001 0.000 2.471 141 K HA 0.552 4.872 4.320 0.000 0.000 0.252 141 K C -0.972 175.630 176.600 0.003 0.000 0.938 141 K CA -0.515 55.770 56.287 -0.004 0.000 0.796 141 K CB 1.967 34.457 32.500 -0.016 0.000 1.161 141 K HN 0.251 nan 8.250 nan 0.000 0.425 142 V N 3.332 123.253 119.914 0.011 0.000 2.508 142 V HA 0.267 4.388 4.120 0.000 0.000 0.281 142 V C 0.952 177.066 176.094 0.033 0.000 1.041 142 V CA -0.217 62.099 62.300 0.028 0.000 1.016 142 V CB 1.038 32.877 31.823 0.027 0.000 0.984 142 V HN 0.888 nan 8.190 nan 0.000 0.478 143 G N 3.782 112.627 108.800 0.074 0.000 2.491 143 G HA2 0.305 4.265 3.960 0.000 0.000 0.242 143 G HA3 0.305 4.265 3.960 0.000 0.000 0.242 143 G C 0.455 175.432 174.900 0.128 0.000 1.266 143 G CA 0.202 45.368 45.100 0.109 0.000 0.844 143 G HN 0.997 nan 8.290 nan 0.000 0.571 144 S N 1.421 117.184 115.700 0.106 0.000 2.568 144 S HA -0.020 4.450 4.470 0.000 0.000 0.282 144 S C 1.509 176.191 174.600 0.136 0.000 1.338 144 S CA -0.494 57.764 58.200 0.097 0.000 1.045 144 S CB 1.002 64.243 63.200 0.068 0.000 0.873 144 S HN 0.644 nan 8.310 nan 0.000 0.516 145 L N 2.941 124.211 121.223 0.079 0.000 2.191 145 L HA -0.074 4.266 4.340 0.000 0.000 0.212 145 L C 2.597 179.498 176.870 0.051 0.000 1.103 145 L CA 1.789 56.662 54.840 0.056 0.000 0.769 145 L CB -0.998 41.080 42.059 0.032 0.000 0.908 145 L HN 0.912 nan 8.230 nan 0.000 0.438 146 Q N -2.011 117.830 119.800 0.068 0.000 2.046 146 Q HA -0.263 4.077 4.340 0.000 0.000 0.200 146 Q C 2.111 178.158 176.000 0.079 0.000 0.975 146 Q CA 2.090 57.929 55.803 0.060 0.000 0.836 146 Q CB -0.508 28.267 28.738 0.061 0.000 0.896 146 Q HN 0.658 nan 8.270 nan 0.000 0.428 147 Y N 1.387 121.687 120.300 -0.000 0.000 2.145 147 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 147 Y C 1.744 177.644 175.900 -0.000 0.000 1.145 147 Y CA 1.393 59.493 58.100 -0.000 0.000 1.148 147 Y CB -0.274 38.186 38.460 -0.000 0.000 0.981 147 Y HN -0.012 nan 8.280 nan 0.000 0.507 148 L N 0.106 121.220 121.223 -0.180 0.000 2.046 148 L HA -0.211 4.129 4.340 0.000 0.000 0.208 148 L C 2.838 179.596 176.870 -0.187 0.000 1.077 148 L CA 1.241 55.929 54.840 -0.254 0.000 0.747 148 L CB -1.139 40.886 42.059 -0.057 0.000 0.896 148 L HN 0.373 nan 8.230 nan 0.000 0.432 149 A N -0.033 122.728 122.820 -0.099 0.000 1.933 149 A HA -0.199 4.121 4.320 0.000 0.000 0.218 149 A C 2.216 179.748 177.584 -0.085 0.000 1.175 149 A CA 1.535 53.529 52.037 -0.070 0.000 0.628 149 A CB -0.588 18.393 19.000 -0.032 0.000 0.814 149 A HN 0.318 nan 8.150 nan 0.000 0.444 150 L N -0.266 120.898 121.223 -0.099 0.000 2.056 150 L HA 0.008 4.348 4.340 0.000 0.000 0.207 150 L C 2.655 179.447 176.870 -0.130 0.000 1.078 150 L CA 2.066 56.854 54.840 -0.087 0.000 0.749 150 L CB -0.793 41.237 42.059 -0.048 0.000 0.901 150 L HN 0.327 nan 8.230 nan 0.000 0.433 151 A N -0.476 122.197 122.820 -0.245 0.000 1.978 151 A HA -0.123 4.198 4.320 0.000 0.000 0.220 151 A C 2.399 179.895 177.584 -0.147 0.000 1.170 151 A CA 1.698 53.588 52.037 -0.246 0.000 0.636 151 A CB -1.070 17.668 19.000 -0.437 0.000 0.810 151 A HN 0.560 nan 8.150 nan 0.000 0.448 152 A N -0.754 121.988 122.820 -0.129 0.000 2.066 152 A HA 0.128 4.448 4.320 0.000 0.000 0.218 152 A C 2.031 179.580 177.584 -0.058 0.000 1.157 152 A CA 1.134 53.123 52.037 -0.081 0.000 0.670 152 A CB -0.394 18.565 19.000 -0.069 0.000 0.804 152 A HN 0.470 nan 8.150 nan 0.000 0.453 153 L N -1.210 119.979 121.223 -0.057 0.000 2.341 153 L HA -0.011 4.329 4.340 0.000 0.000 0.214 153 L C 1.979 178.828 176.870 -0.035 0.000 1.115 153 L CA 0.342 55.159 54.840 -0.039 0.000 0.820 153 L CB -0.193 41.846 42.059 -0.033 0.000 0.944 153 L HN 0.272 nan 8.230 nan 0.000 0.452 154 I N -0.441 120.103 120.570 -0.044 0.000 2.676 154 I HA -0.127 4.044 4.170 0.000 0.000 0.259 154 I C 1.252 177.351 176.117 -0.030 0.000 1.194 154 I CA 1.138 62.417 61.300 -0.035 0.000 1.473 154 I CB -0.183 37.793 38.000 -0.039 0.000 1.096 154 I HN 0.081 nan 8.210 nan 0.000 0.443 155 K N 0.000 120.379 120.400 -0.035 0.000 2.780 155 K HA 0.000 4.320 4.320 0.000 0.000 0.191 155 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 155 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543