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 2zc6_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 0.002 0.000 1.349 51 T CB 0.000 68.870 68.868 0.003 0.000 0.612 52 S N 2.082 117.784 115.700 0.003 0.000 2.532 52 S HA 0.659 5.129 4.470 0.000 0.000 0.256 52 S C -1.120 173.484 174.600 0.007 0.000 1.298 52 S CA -0.107 58.095 58.200 0.003 0.000 1.166 52 S CB 0.435 63.639 63.200 0.006 0.000 1.022 52 S HN 0.480 nan 8.310 nan 0.000 0.480 53 S N 4.175 119.874 115.700 -0.001 0.000 2.449 53 S HA 0.481 4.951 4.470 0.000 0.000 0.310 53 S C -0.615 173.971 174.600 -0.023 0.000 1.096 53 S CA -0.773 57.429 58.200 0.004 0.000 1.095 53 S CB 1.115 64.318 63.200 0.005 0.000 1.007 53 S HN 0.685 nan 8.310 nan 0.000 0.474 54 K N 2.298 122.689 120.400 -0.016 0.000 2.159 54 K HA 0.584 4.904 4.320 0.000 0.000 0.266 54 K C -1.134 175.346 176.600 -0.200 0.000 0.975 54 K CA -0.576 55.623 56.287 -0.146 0.000 0.865 54 K CB 1.298 33.717 32.500 -0.134 0.000 1.087 54 K HN 0.371 nan 8.250 nan 0.000 0.446 55 I N 2.979 123.322 120.570 -0.379 0.000 2.436 55 I HA 0.289 4.459 4.170 0.000 0.000 0.289 55 I C -1.143 174.726 176.117 -0.413 0.000 1.010 55 I CA -0.540 60.620 61.300 -0.234 0.000 1.098 55 I CB 1.017 38.957 38.000 -0.100 0.000 1.266 55 I HN 0.424 nan 8.210 nan 0.000 0.434 56 Y N 3.581 123.881 120.300 -0.000 0.000 2.468 56 Y HA 0.486 5.036 4.550 -0.000 0.000 0.342 56 Y C 0.251 176.150 175.900 -0.000 0.000 1.021 56 Y CA -1.319 56.781 58.100 -0.000 0.000 1.079 56 Y CB 0.939 39.399 38.460 -0.000 0.000 1.226 56 Y HN 0.612 nan 8.280 nan 0.000 0.460 57 D N 0.120 120.604 120.400 0.139 0.000 2.398 57 D HA -0.054 4.586 4.640 0.000 0.000 0.264 57 D C 0.817 177.165 176.300 0.080 0.000 1.263 57 D CA -0.295 53.753 54.000 0.081 0.000 1.037 57 D CB 0.247 41.077 40.800 0.050 0.000 1.101 57 D HN 0.599 nan 8.370 nan 0.000 0.551 58 N N -0.382 118.347 118.700 0.049 0.000 2.520 58 N HA -0.174 4.566 4.740 0.000 0.000 0.185 58 N C 0.539 176.067 175.510 0.030 0.000 1.068 58 N CA 0.861 53.932 53.050 0.034 0.000 0.911 58 N CB -0.236 38.265 38.487 0.023 0.000 0.961 58 N HN 0.306 nan 8.380 nan 0.000 0.446 59 K N 0.104 120.527 120.400 0.038 0.000 2.397 59 K HA 0.145 4.465 4.320 0.000 0.000 0.202 59 K C -0.152 176.472 176.600 0.040 0.000 1.022 59 K CA -0.319 55.987 56.287 0.031 0.000 1.141 59 K CB 0.041 32.559 32.500 0.029 0.000 0.857 59 K HN 0.029 nan 8.250 nan 0.000 0.514 60 N N 1.939 120.673 118.700 0.058 0.000 2.828 60 N HA -0.179 4.561 4.740 0.000 0.000 0.248 60 N C -0.265 175.346 175.510 0.168 0.000 1.044 60 N CA 1.032 54.115 53.050 0.056 0.000 0.851 60 N CB -1.123 37.339 38.487 -0.042 0.000 1.136 60 N HN 0.595 nan 8.380 nan 0.000 0.572 61 Q N 0.256 120.163 119.800 0.178 0.000 2.278 61 Q HA 0.452 4.792 4.340 0.000 0.000 0.257 61 Q C 0.242 176.349 176.000 0.179 0.000 0.928 61 Q CA -0.871 55.042 55.803 0.184 0.000 0.932 61 Q CB 1.733 30.523 28.738 0.087 0.000 1.221 61 Q HN 0.269 nan 8.270 nan 0.000 0.434 62 L N 3.219 124.523 121.223 0.137 0.000 2.593 62 L HA -0.153 4.188 4.340 0.000 0.000 0.287 62 L C 0.152 176.944 176.870 -0.129 0.000 1.243 62 L CA 0.803 55.528 54.840 -0.192 0.000 0.890 62 L CB 0.337 42.286 42.059 -0.184 0.000 1.134 62 L HN 0.939 nan 8.230 nan 0.000 0.502 63 I N 3.308 123.764 120.570 -0.189 0.000 4.774 63 I HA 0.534 4.704 4.170 0.000 0.000 0.330 63 I C 0.056 176.107 176.117 -0.110 0.000 1.287 63 I CA 0.652 61.890 61.300 -0.104 0.000 1.311 63 I CB 0.378 38.344 38.000 -0.056 0.000 1.315 63 I HN 0.677 nan 8.210 nan 0.000 0.459 64 A N -0.184 122.538 122.820 -0.164 0.000 2.574 64 A HA 0.694 5.014 4.320 0.000 0.000 0.297 64 A C -1.774 175.720 177.584 -0.150 0.000 1.062 64 A CA -0.508 51.455 52.037 -0.124 0.000 0.686 64 A CB 1.289 20.236 19.000 -0.088 0.000 1.285 64 A HN -0.011 nan 8.150 nan 0.000 0.403 65 D N 1.724 122.065 120.400 -0.100 0.000 2.542 65 D HA 0.632 5.272 4.640 0.000 0.000 0.252 65 D C -0.823 175.446 176.300 -0.052 0.000 1.222 65 D CA 0.068 54.019 54.000 -0.083 0.000 0.895 65 D CB 1.149 41.906 40.800 -0.071 0.000 1.207 65 D HN 0.494 nan 8.370 nan 0.000 0.558 66 L N 0.000 121.198 121.223 -0.042 0.000 2.949 66 L HA 0.000 4.340 4.340 0.000 0.000 0.249 66 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 66 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502