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 2zc5_1_A DATA FIRST_RESID 51 DATA SEQUENCE TSSKIYDNKN QLIADL 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 51 T HA 0.000 nan 4.350 nan 0.000 0.228 51 T C 0.000 174.700 174.700 -0.000 0.000 1.109 51 T CA 0.000 62.101 62.100 0.001 0.000 1.349 51 T CB 0.000 68.870 68.868 0.003 0.000 0.612 52 S N 1.413 117.114 115.700 0.002 0.000 2.707 52 S HA 0.706 5.176 4.470 0.000 0.000 0.303 52 S C -1.266 173.336 174.600 0.002 0.000 1.132 52 S CA -0.128 58.071 58.200 -0.001 0.000 1.046 52 S CB 1.200 64.400 63.200 0.000 0.000 1.004 52 S HN 0.638 nan 8.310 nan 0.000 0.483 53 S N 3.722 119.418 115.700 -0.007 0.000 2.532 53 S HA 0.589 5.059 4.470 0.000 0.000 0.301 53 S C -0.992 173.587 174.600 -0.036 0.000 1.083 53 S CA -0.844 57.353 58.200 -0.005 0.000 1.025 53 S CB 1.369 64.567 63.200 -0.004 0.000 1.056 53 S HN 0.699 nan 8.310 nan 0.000 0.494 54 K N 1.700 122.078 120.400 -0.036 0.000 2.345 54 K HA 0.563 4.883 4.320 0.000 0.000 0.255 54 K C -1.400 175.019 176.600 -0.302 0.000 0.934 54 K CA -0.509 55.668 56.287 -0.183 0.000 0.801 54 K CB 1.665 34.077 32.500 -0.147 0.000 1.137 54 K HN 0.357 nan 8.250 nan 0.000 0.424 55 I N 3.224 123.526 120.570 -0.446 0.000 2.378 55 I HA 0.293 4.463 4.170 0.000 0.000 0.291 55 I C -1.141 174.673 176.117 -0.504 0.000 0.992 55 I CA -0.429 60.681 61.300 -0.316 0.000 1.154 55 I CB 0.820 38.735 38.000 -0.143 0.000 1.315 55 I HN 0.439 nan 8.210 nan 0.000 0.448 56 Y N 4.104 124.404 120.300 -0.000 0.000 2.376 56 Y HA 0.403 4.953 4.550 -0.000 0.000 0.340 56 Y C 0.199 176.099 175.900 -0.000 0.000 0.965 56 Y CA -1.368 56.732 58.100 -0.000 0.000 1.078 56 Y CB 1.020 39.480 38.460 -0.000 0.000 1.193 56 Y HN 0.617 nan 8.280 nan 0.000 0.452 57 D N 0.604 121.081 120.400 0.129 0.000 2.356 57 D HA -0.093 4.547 4.640 0.000 0.000 0.258 57 D C 0.995 177.340 176.300 0.075 0.000 1.279 57 D CA -0.145 53.900 54.000 0.076 0.000 1.016 57 D CB 0.365 41.193 40.800 0.046 0.000 1.107 57 D HN 0.594 nan 8.370 nan 0.000 0.544 58 N N -0.106 118.621 118.700 0.047 0.000 2.364 58 N HA -0.200 4.540 4.740 0.000 0.000 0.183 58 N C 0.823 176.351 175.510 0.030 0.000 1.022 58 N CA 1.040 54.111 53.050 0.034 0.000 0.883 58 N CB -0.257 38.243 38.487 0.023 0.000 0.965 58 N HN 0.302 nan 8.380 nan 0.000 0.438 59 K N -0.346 120.076 120.400 0.036 0.000 2.393 59 K HA 0.083 4.403 4.320 0.000 0.000 0.193 59 K C -0.043 176.576 176.600 0.031 0.000 1.026 59 K CA -0.036 56.268 56.287 0.028 0.000 1.064 59 K CB -0.020 32.496 32.500 0.027 0.000 0.833 59 K HN 0.117 nan 8.250 nan 0.000 0.521 60 N N 1.021 119.755 118.700 0.056 0.000 3.002 60 N HA -0.145 4.595 4.740 0.000 0.000 0.229 60 N C -0.538 175.052 175.510 0.134 0.000 0.927 60 N CA 0.868 53.947 53.050 0.047 0.000 0.980 60 N CB -1.035 37.425 38.487 -0.045 0.000 1.077 60 N HN 0.525 nan 8.380 nan 0.000 0.572 61 Q N 0.635 120.533 119.800 0.164 0.000 2.256 61 Q HA 0.423 4.763 4.340 0.000 0.000 0.254 61 Q C 0.198 176.338 176.000 0.232 0.000 0.916 61 Q CA -0.821 55.096 55.803 0.191 0.000 0.932 61 Q CB 1.600 30.394 28.738 0.093 0.000 1.207 61 Q HN 0.332 nan 8.270 nan 0.000 0.426 62 L N 3.306 124.681 121.223 0.254 0.000 2.593 62 L HA -0.086 4.254 4.340 0.000 0.000 0.287 62 L C -0.019 176.797 176.870 -0.090 0.000 1.243 62 L CA 0.827 55.613 54.840 -0.090 0.000 0.890 62 L CB 0.365 42.375 42.059 -0.081 0.000 1.134 62 L HN 0.956 nan 8.230 nan 0.000 0.502 63 I N 3.540 124.011 120.570 -0.165 0.000 4.774 63 I HA 0.551 4.721 4.170 0.000 0.000 0.330 63 I C 0.101 176.155 176.117 -0.105 0.000 1.287 63 I CA 0.684 61.928 61.300 -0.094 0.000 1.311 63 I CB 0.462 38.430 38.000 -0.053 0.000 1.315 63 I HN 0.733 nan 8.210 nan 0.000 0.459 64 A N 0.033 122.757 122.820 -0.159 0.000 2.520 64 A HA 0.633 4.953 4.320 0.000 0.000 0.298 64 A C -1.689 175.806 177.584 -0.148 0.000 1.051 64 A CA -0.553 51.410 52.037 -0.123 0.000 0.690 64 A CB 1.237 20.181 19.000 -0.092 0.000 1.281 64 A HN 0.058 nan 8.150 nan 0.000 0.402 65 D N 2.195 122.536 120.400 -0.099 0.000 2.492 65 D HA 0.671 5.311 4.640 0.000 0.000 0.248 65 D C -0.860 175.407 176.300 -0.054 0.000 1.101 65 D CA 0.028 53.978 54.000 -0.083 0.000 0.840 65 D CB 1.131 41.892 40.800 -0.065 0.000 1.209 65 D HN 0.506 nan 8.370 nan 0.000 0.524 66 L N 0.000 121.195 121.223 -0.047 0.000 2.949 66 L HA 0.000 4.340 4.340 0.000 0.000 0.249 66 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 66 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502