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 1wy4_1_A DATA FIRST_RESID 42 DATA SEQUENCE LSDEDFKAVF GMTRSAFANL PLWXQQHLKK EKGLF 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 L HA 0.000 nan 4.340 nan 0.000 0.249 42 L C 0.000 176.957 176.870 0.145 0.000 1.165 42 L CA 0.000 54.930 54.840 0.149 0.000 0.813 42 L CB 0.000 42.148 42.059 0.148 0.000 0.961 43 S N -1.272 114.492 115.700 0.106 0.000 2.600 43 S HA 0.324 4.794 4.470 0.000 0.000 0.265 43 S C 0.354 175.023 174.600 0.115 0.000 1.325 43 S CA 0.274 58.523 58.200 0.081 0.000 1.002 43 S CB 0.683 63.916 63.200 0.055 0.000 0.921 43 S HN 0.700 nan 8.310 nan 0.000 0.554 44 D N 0.502 120.942 120.400 0.066 0.000 2.178 44 D HA -0.095 4.545 4.640 0.000 0.000 0.201 44 D C 1.778 178.156 176.300 0.129 0.000 0.980 44 D CA 1.187 55.229 54.000 0.070 0.000 0.842 44 D CB -0.226 40.581 40.800 0.013 0.000 0.948 44 D HN 0.781 nan 8.370 nan 0.000 0.472 45 E N 0.907 121.162 120.200 0.092 0.000 2.072 45 E HA -0.157 4.193 4.350 0.000 0.000 0.191 45 E C 1.047 177.704 176.600 0.094 0.000 0.985 45 E CA 0.929 57.377 56.400 0.081 0.000 0.801 45 E CB 0.135 29.863 29.700 0.047 0.000 0.750 45 E HN 0.247 nan 8.360 nan 0.000 0.452 46 D N 0.056 120.512 120.400 0.095 0.000 2.144 46 D HA -0.141 4.499 4.640 0.000 0.000 0.200 46 D C 1.837 178.195 176.300 0.097 0.000 0.978 46 D CA 0.571 54.609 54.000 0.062 0.000 0.833 46 D CB -0.571 40.255 40.800 0.043 0.000 0.961 46 D HN 0.191 nan 8.370 nan 0.000 0.470 47 F N 2.218 122.205 119.950 0.062 0.000 2.069 47 F HA -0.192 4.335 4.527 0.000 0.000 0.298 47 F C 2.209 178.103 175.800 0.156 0.000 1.113 47 F CA 1.570 59.663 58.000 0.155 0.000 1.214 47 F CB 0.033 39.110 39.000 0.129 0.000 0.978 47 F HN -0.224 nan 8.300 nan 0.000 0.474 48 K N -0.078 120.532 120.400 0.351 0.000 2.152 48 K HA -0.155 4.165 4.320 0.000 0.000 0.206 48 K C 2.235 178.882 176.600 0.077 0.000 1.048 48 K CA 1.114 57.541 56.287 0.233 0.000 0.933 48 K CB -0.479 32.131 32.500 0.184 0.000 0.721 48 K HN 0.377 nan 8.250 nan 0.000 0.447 49 A N 0.883 123.716 122.820 0.021 0.000 1.873 49 A HA -0.097 4.223 4.320 0.000 0.000 0.215 49 A C 2.359 179.854 177.584 -0.149 0.000 1.186 49 A CA 1.206 53.215 52.037 -0.047 0.000 0.616 49 A CB -0.555 18.414 19.000 -0.051 0.000 0.823 49 A HN 0.051 nan 8.150 nan 0.000 0.442 50 V N -1.445 118.302 119.914 -0.278 0.000 2.261 50 V HA -0.217 3.903 4.120 0.000 0.000 0.246 50 V C 2.123 177.818 176.094 -0.665 0.000 1.047 50 V CA 2.100 64.052 62.300 -0.580 0.000 1.015 50 V CB -0.858 30.403 31.823 -0.936 0.000 0.642 50 V HN 0.570 nan 8.190 nan 0.000 0.446 51 F N 0.146 119.928 119.950 -0.281 0.000 2.749 51 F HA 0.445 4.972 4.527 -0.000 0.000 0.300 51 F C 1.863 177.628 175.800 -0.058 0.000 1.103 51 F CA 0.517 58.392 58.000 -0.208 0.000 1.342 51 F CB -0.431 38.299 39.000 -0.449 0.000 1.098 51 F HN 0.263 nan 8.300 nan 0.000 0.586 52 G N 1.711 110.565 108.800 0.091 0.000 2.198 52 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 52 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 52 G C 0.096 175.082 174.900 0.143 0.000 1.025 52 G CA 0.722 45.879 45.100 0.095 0.000 0.769 52 G HN 0.432 nan 8.290 nan 0.000 0.507 53 M N -2.311 117.416 119.600 0.212 0.000 2.682 53 M HA 0.681 5.161 4.480 0.000 0.000 0.272 53 M C 0.110 176.613 176.300 0.338 0.000 1.232 53 M CA -0.430 55.011 55.300 0.236 0.000 0.849 53 M CB 0.964 33.710 32.600 0.244 0.000 1.695 53 M HN 0.587 nan 8.290 nan 0.000 0.481 54 T N -1.217 113.484 114.554 0.246 0.000 2.813 54 T HA 0.406 4.756 4.350 0.000 0.000 0.297 54 T C 0.760 175.570 174.700 0.182 0.000 1.036 54 T CA -0.374 61.843 62.100 0.195 0.000 1.044 54 T CB 1.095 70.010 68.868 0.079 0.000 0.993 54 T HN 0.846 nan 8.240 nan 0.000 0.535 55 R N 0.444 120.838 120.500 -0.176 0.000 2.096 55 R HA -0.050 4.290 4.340 0.000 0.000 0.235 55 R C 2.914 179.161 176.300 -0.087 0.000 1.127 55 R CA 1.409 57.224 56.100 -0.475 0.000 0.968 55 R CB -0.536 29.335 30.300 -0.715 0.000 0.861 55 R HN 0.652 nan 8.270 nan 0.000 0.440 56 S N 0.740 116.410 115.700 -0.050 0.000 2.368 56 S HA -0.156 4.314 4.470 0.000 0.000 0.225 56 S C 2.076 176.698 174.600 0.036 0.000 1.030 56 S CA 1.265 59.459 58.200 -0.011 0.000 0.999 56 S CB -0.181 63.011 63.200 -0.013 0.000 0.844 56 S HN 0.492 nan 8.310 nan 0.000 0.459 57 A N 1.029 123.897 122.820 0.080 0.000 1.858 57 A HA -0.080 4.240 4.320 0.000 0.000 0.216 57 A C 1.902 179.551 177.584 0.108 0.000 1.190 57 A CA 1.476 53.568 52.037 0.090 0.000 0.617 57 A CB -1.000 18.071 19.000 0.120 0.000 0.827 57 A HN 0.478 nan 8.150 nan 0.000 0.443 58 F N 1.046 121.018 119.950 0.037 0.000 2.120 58 F HA -0.167 4.360 4.527 0.000 0.000 0.300 58 F C 2.485 178.248 175.800 -0.062 0.000 1.095 58 F CA 1.462 59.463 58.000 0.001 0.000 1.249 58 F CB -0.318 38.758 39.000 0.127 0.000 0.995 58 F HN 0.237 nan 8.300 nan 0.000 0.480 59 A N -0.472 122.408 122.820 0.099 0.000 2.125 59 A HA -0.224 4.096 4.320 0.000 0.000 0.219 59 A C 1.806 179.329 177.584 -0.101 0.000 1.156 59 A CA 1.692 53.713 52.037 -0.027 0.000 0.671 59 A CB -1.049 17.953 19.000 0.003 0.000 0.794 59 A HN 0.566 nan 8.150 nan 0.000 0.459 60 N N -0.720 117.922 118.700 -0.095 0.000 2.463 60 N HA 0.082 4.822 4.740 0.000 0.000 0.181 60 N C 0.361 175.775 175.510 -0.160 0.000 1.078 60 N CA 0.053 53.044 53.050 -0.099 0.000 0.902 60 N CB -0.322 38.129 38.487 -0.060 0.000 0.970 60 N HN 0.462 nan 8.380 nan 0.000 0.451 61 L N 1.519 122.588 121.223 -0.256 0.000 2.464 61 L HA 0.267 4.607 4.340 0.000 0.000 0.264 61 L C -1.703 174.947 176.870 -0.367 0.000 1.199 61 L CA -1.755 52.872 54.840 -0.355 0.000 0.818 61 L CB 0.096 41.843 42.059 -0.519 0.000 1.102 61 L HN 0.133 nan 8.230 nan 0.000 0.473 62 P HA -0.040 nan 4.420 nan 0.000 0.269 62 P C 0.565 177.603 177.300 -0.437 0.000 1.215 62 P CA -0.415 62.456 63.100 -0.382 0.000 0.780 62 P CB 0.853 32.275 31.700 -0.463 0.000 0.898 63 L N 3.560 124.655 121.223 -0.214 0.000 2.021 63 L HA -0.104 4.236 4.340 0.000 0.000 0.215 63 L C 1.318 178.135 176.870 -0.088 0.000 1.074 63 L CA 1.376 56.136 54.840 -0.133 0.000 0.760 63 L CB -1.292 40.760 42.059 -0.012 0.000 0.889 63 L HN 0.558 nan 8.230 nan 0.000 0.433 67 Q N 0.583 120.413 119.800 0.049 0.000 2.172 67 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 67 Q C 1.828 177.954 176.000 0.211 0.000 0.964 67 Q CA 1.225 57.123 55.803 0.158 0.000 0.855 67 Q CB -0.069 28.756 28.738 0.146 0.000 0.918 67 Q HN 0.390 nan 8.270 nan 0.000 0.444 68 H N 1.382 120.533 119.070 0.135 0.000 2.319 68 H HA -0.120 4.436 4.556 0.000 0.000 0.299 68 H C 1.983 177.414 175.328 0.172 0.000 1.092 68 H CA 1.337 57.483 56.048 0.163 0.000 1.302 68 H CB 0.035 29.917 29.762 0.200 0.000 1.373 68 H HN 0.208 nan 8.280 nan 0.000 0.497 69 L N 0.443 121.781 121.223 0.191 0.000 2.093 69 L HA -0.165 4.175 4.340 0.000 0.000 0.208 69 L C 2.846 179.930 176.870 0.356 0.000 1.085 69 L CA 1.201 56.197 54.840 0.260 0.000 0.755 69 L CB -0.246 42.087 42.059 0.456 0.000 0.904 69 L HN 0.210 nan 8.230 nan 0.000 0.435 70 K N 0.231 120.858 120.400 0.377 0.000 2.026 70 K HA -0.162 4.158 4.320 0.000 0.000 0.208 70 K C 2.155 178.873 176.600 0.196 0.000 1.048 70 K CA 1.308 57.837 56.287 0.403 0.000 0.929 70 K CB -0.026 32.732 32.500 0.430 0.000 0.713 70 K HN 0.227 nan 8.250 nan 0.000 0.439 71 K N 0.854 121.326 120.400 0.120 0.000 2.057 71 K HA -0.197 4.123 4.320 0.000 0.000 0.207 71 K C 2.190 178.776 176.600 -0.024 0.000 1.049 71 K CA 1.371 57.684 56.287 0.043 0.000 0.931 71 K CB -0.047 32.475 32.500 0.037 0.000 0.714 71 K HN 0.244 nan 8.250 nan 0.000 0.440 72 E N 1.195 121.341 120.200 -0.091 0.000 2.118 72 E HA -0.200 4.150 4.350 0.000 0.000 0.195 72 E C 1.164 177.714 176.600 -0.084 0.000 0.992 72 E CA 1.177 57.502 56.400 -0.126 0.000 0.804 72 E CB 0.279 29.852 29.700 -0.212 0.000 0.741 72 E HN 0.029 nan 8.360 nan 0.000 0.458 73 K N -0.666 119.692 120.400 -0.069 0.000 2.444 73 K HA 0.098 4.418 4.320 0.000 0.000 0.193 73 K C 1.043 177.558 176.600 -0.141 0.000 1.024 73 K CA 0.745 56.941 56.287 -0.151 0.000 1.077 73 K CB 0.532 32.840 32.500 -0.321 0.000 0.833 73 K HN 0.312 nan 8.250 nan 0.000 0.517 74 G N 1.574 110.327 108.800 -0.079 0.000 2.160 74 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 74 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 74 G C -0.105 174.726 174.900 -0.115 0.000 1.022 74 G CA 0.097 45.149 45.100 -0.080 0.000 0.741 74 G HN 0.224 nan 8.290 nan 0.000 0.508 75 L N -1.058 120.098 121.223 -0.112 0.000 2.303 75 L HA 0.833 5.173 4.340 0.000 0.000 0.266 75 L C 1.362 178.184 176.870 -0.080 0.000 1.011 75 L CA -1.255 53.416 54.840 -0.282 0.000 0.818 75 L CB 1.000 42.755 42.059 -0.507 0.000 1.326 75 L HN 0.281 nan 8.230 nan 0.000 0.435 76 F N 0.000 119.990 119.950 0.067 0.000 0.000 76 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 76 F CA 0.000 58.041 58.000 0.068 0.000 0.000 76 F CB 0.000 39.053 39.000 0.089 0.000 0.000 76 F HN 0.000 nan 8.300 nan 0.000 0.000