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 1xrz_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTYQCQYCEX RSADSSNLKT HIKTKHSKEK 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 1 K HA 0.000 4.285 4.320 -0.059 0.000 0.191 1 K C 0.000 176.487 176.600 -0.188 0.000 0.988 1 K CA 0.000 56.239 56.287 -0.079 0.000 0.838 1 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 2 T N -1.714 112.715 114.554 -0.209 0.000 2.919 2 T HA 0.189 4.106 4.350 -0.722 0.000 0.282 2 T C -0.779 173.749 174.700 -0.288 0.000 1.020 2 T CA -1.154 60.702 62.100 -0.408 0.000 0.994 2 T CB 1.799 70.519 68.868 -0.246 0.000 1.180 2 T HN -0.636 7.530 8.240 -0.124 0.000 0.566 3 Y N 0.190 120.480 120.300 -0.018 0.000 2.352 3 Y HA 0.270 4.807 4.550 -0.022 0.000 0.339 3 Y C -1.372 174.512 175.900 -0.027 0.000 0.992 3 Y CA -1.552 56.536 58.100 -0.020 0.000 1.100 3 Y CB 1.351 39.803 38.460 -0.014 0.000 1.192 3 Y HN 0.406 8.376 8.280 -0.516 0.000 0.458 4 Q N 2.184 122.046 119.800 0.104 0.000 2.337 4 Q HA 0.243 4.595 4.340 0.020 0.000 0.266 4 Q C -1.054 174.964 176.000 0.030 0.000 1.023 4 Q CA -1.174 54.651 55.803 0.036 0.000 0.829 4 Q CB 1.409 30.153 28.738 0.009 0.000 1.306 4 Q HN 0.088 8.424 8.270 0.110 0.000 0.449 5 C N 3.897 123.216 119.300 0.031 0.000 2.430 5 C HA -0.237 4.279 4.460 0.094 0.000 0.393 5 C C 0.992 175.942 174.990 -0.066 0.000 1.414 5 C CA 0.625 59.681 59.018 0.063 0.000 1.606 5 C CB 0.833 28.693 27.740 0.200 0.000 2.562 5 C HN 0.554 8.788 8.230 0.007 0.000 0.593 6 Q N 2.571 122.214 119.800 -0.262 0.000 2.242 6 Q HA -0.064 4.092 4.340 -0.306 0.000 0.246 6 Q C -1.569 173.860 176.000 -0.952 0.000 0.883 6 Q CA 0.626 56.105 55.803 -0.540 0.000 0.984 6 Q CB -0.228 28.160 28.738 -0.582 0.000 1.096 6 Q HN 0.318 8.460 8.270 -0.213 0.000 0.452 7 Y N -3.182 117.074 120.300 -0.073 0.000 3.006 7 Y HA 0.137 4.597 4.550 -0.151 0.000 0.236 7 Y C -0.058 175.769 175.900 -0.121 0.000 1.088 7 Y CA 0.064 58.043 58.100 -0.202 0.000 1.307 7 Y CB 1.673 39.794 38.460 -0.565 0.000 1.445 7 Y HN -0.367 7.712 8.280 -0.148 0.112 0.433 8 C N -0.603 118.775 119.300 0.130 0.000 3.156 8 C HA 0.390 4.932 4.460 0.136 0.000 0.376 8 C C -1.559 173.502 174.990 0.118 0.000 2.688 8 C CA -2.126 57.003 59.018 0.184 0.000 1.735 8 C CB 1.343 29.309 27.740 0.378 0.000 2.823 8 C HN -0.557 7.787 8.230 0.189 0.000 0.483 12 S N 2.351 118.021 115.700 -0.051 0.000 2.667 12 S HA 0.512 4.953 4.470 -0.048 0.000 0.292 12 S C -1.282 173.237 174.600 -0.134 0.000 1.126 12 S CA -0.486 57.692 58.200 -0.038 0.000 0.881 12 S CB 3.457 66.686 63.200 0.047 0.000 1.132 12 S HN 0.690 8.983 8.310 -0.028 0.000 0.492 13 A N -1.048 121.701 122.820 -0.119 0.000 2.382 13 A HA 0.196 4.178 4.320 -0.562 0.000 0.228 13 A C -1.463 176.094 177.584 -0.044 0.000 1.217 13 A CA 0.486 52.368 52.037 -0.258 0.000 0.923 13 A CB 0.540 19.451 19.000 -0.147 0.000 0.979 13 A HN 0.409 8.534 8.150 -0.042 0.000 0.515 14 D N -3.676 116.822 120.400 0.163 0.000 2.533 14 D HA 0.095 4.949 4.640 0.357 0.000 0.247 14 D C -0.281 176.198 176.300 0.299 0.000 1.056 14 D CA -0.961 53.203 54.000 0.272 0.000 1.054 14 D CB 2.623 43.497 40.800 0.124 0.000 1.400 14 D HN -0.643 7.743 8.370 0.109 0.049 0.533 15 S N 0.413 116.206 115.700 0.154 0.000 2.433 15 S HA -0.093 4.412 4.470 0.058 0.000 0.216 15 S C 1.699 176.340 174.600 0.069 0.000 1.031 15 S CA 2.503 60.736 58.200 0.056 0.000 0.931 15 S CB 0.506 63.684 63.200 -0.036 0.000 0.875 15 S HN 0.250 8.636 8.310 0.127 0.000 0.553 16 S N 2.796 118.530 115.700 0.057 0.000 2.390 16 S HA -0.447 4.051 4.470 0.046 0.000 0.234 16 S C 2.219 176.862 174.600 0.072 0.000 1.063 16 S CA 3.613 61.845 58.200 0.054 0.000 1.108 16 S CB -0.256 62.970 63.200 0.044 0.000 0.975 16 S HN -0.132 8.231 8.310 0.050 -0.022 0.442 17 N N 0.779 119.527 118.700 0.080 0.000 2.018 17 N HA -0.344 4.441 4.740 0.075 0.000 0.196 17 N C 2.180 177.762 175.510 0.120 0.000 1.043 17 N CA 3.455 56.557 53.050 0.087 0.000 0.856 17 N CB -0.582 37.952 38.487 0.079 0.000 1.042 17 N HN -0.305 8.444 8.380 0.079 -0.322 0.423 18 L N 0.715 122.018 121.223 0.134 0.000 2.046 18 L HA -0.304 4.143 4.340 0.179 0.000 0.208 18 L C 1.504 178.506 176.870 0.220 0.000 1.077 18 L CA 2.717 57.664 54.840 0.178 0.000 0.747 18 L CB -0.431 41.725 42.059 0.161 0.000 0.896 18 L HN -0.680 7.628 8.230 0.131 0.000 0.432 19 K N -1.169 119.321 120.400 0.150 0.000 2.009 19 K HA -0.487 3.928 4.320 0.158 0.000 0.210 19 K C 1.848 178.517 176.600 0.113 0.000 1.049 19 K CA 4.161 60.525 56.287 0.129 0.000 0.929 19 K CB -0.179 32.370 32.500 0.083 0.000 0.714 19 K HN 0.087 8.409 8.250 0.120 0.000 0.440 20 T N 1.046 115.659 114.554 0.099 0.000 2.597 20 T HA -0.472 3.905 4.350 0.044 0.000 0.267 20 T C 1.709 176.452 174.700 0.072 0.000 1.053 20 T CA 5.361 67.503 62.100 0.071 0.000 1.165 20 T CB -0.337 68.572 68.868 0.069 0.000 0.863 20 T HN 0.007 8.305 8.240 0.097 0.000 0.427 21 H N 1.932 121.027 119.070 0.042 0.000 2.267 21 H HA -0.423 4.134 4.556 0.000 0.000 0.291 21 H C 1.880 177.223 175.328 0.024 0.000 1.094 21 H CA 3.608 59.673 56.048 0.028 0.000 1.227 21 H CB -0.096 29.700 29.762 0.057 0.000 1.351 21 H HN -0.421 7.991 8.280 0.220 0.000 0.483 22 I N -0.383 120.109 120.570 -0.131 0.000 2.091 22 I HA -0.626 3.471 4.170 -0.121 0.000 0.239 22 I C 2.046 178.093 176.117 -0.117 0.000 1.061 22 I CA 4.330 65.590 61.300 -0.067 0.000 1.317 22 I CB -0.232 37.889 38.000 0.200 0.000 1.031 22 I HN -0.094 8.230 8.210 0.190 0.000 0.401 23 K N -0.781 119.590 120.400 -0.049 0.000 2.127 23 K HA -0.488 3.810 4.320 -0.037 0.000 0.212 23 K C 1.901 178.452 176.600 -0.081 0.000 1.050 23 K CA 3.426 59.684 56.287 -0.048 0.000 0.929 23 K CB -0.123 32.366 32.500 -0.018 0.000 0.715 23 K HN -0.079 8.171 8.250 0.001 0.000 0.457 24 T N -4.059 110.423 114.554 -0.120 0.000 3.034 24 T HA -0.001 4.295 4.350 -0.090 0.000 0.248 24 T C 1.709 176.292 174.700 -0.195 0.000 1.040 24 T CA 1.764 63.790 62.100 -0.124 0.000 1.107 24 T CB 0.365 69.183 68.868 -0.083 0.000 0.932 24 T HN -0.679 7.460 8.240 -0.132 0.022 0.474 25 K N -0.792 119.390 120.400 -0.364 0.000 2.361 25 K HA 0.026 4.166 4.320 -0.299 0.000 0.196 25 K C 0.989 177.226 176.600 -0.605 0.000 1.039 25 K CA 1.121 57.104 56.287 -0.506 0.000 1.001 25 K CB 0.798 32.860 32.500 -0.730 0.000 0.795 25 K HN -0.014 7.974 8.250 -0.438 0.000 0.495 26 H N -2.268 116.684 119.070 -0.197 0.000 2.545 26 H HA 0.217 4.693 4.556 -0.133 0.000 0.251 26 H C -0.050 175.180 175.328 -0.164 0.000 0.934 26 H CA 0.220 56.161 56.048 -0.178 0.000 1.116 26 H CB 2.268 31.882 29.762 -0.247 0.000 1.439 26 H HN -0.216 7.859 8.280 -0.340 0.000 0.445 27 S N -1.425 114.244 115.700 -0.051 0.000 3.486 27 S HA -0.285 4.248 4.470 -0.062 -0.100 0.371 27 S C -0.335 174.223 174.600 -0.071 0.000 1.001 27 S CA 1.513 59.676 58.200 -0.062 0.000 1.164 27 S CB -0.973 62.193 63.200 -0.057 0.000 0.911 27 S HN 0.091 8.356 8.310 -0.075 0.000 0.472 28 K N -3.278 117.055 120.400 -0.112 0.000 2.493 28 K HA 0.072 4.335 4.320 -0.095 0.000 0.201 28 K C -0.801 175.709 176.600 -0.151 0.000 1.355 28 K CA -0.204 55.999 56.287 -0.141 0.000 0.953 28 K CB 1.397 33.777 32.500 -0.200 0.000 1.316 28 K HN -0.014 8.146 8.250 -0.128 0.013 0.522 29 E N -0.242 119.835 120.200 -0.205 0.000 2.339 29 E HA 0.216 4.527 4.350 -0.064 0.000 0.262 29 E C -1.345 175.239 176.600 -0.027 0.000 0.934 29 E CA -0.501 55.829 56.400 -0.117 0.000 0.802 29 E CB 2.475 32.061 29.700 -0.190 0.000 1.275 29 E HN -0.210 7.995 8.360 -0.258 0.000 0.427 30 K N 0.000 120.418 120.400 0.030 0.000 2.780 30 K HA 0.000 4.349 4.320 0.048 0.000 0.191 30 K CA 0.000 56.317 56.287 0.049 0.000 0.838 30 K CB 0.000 32.554 32.500 0.089 0.000 1.064 30 K HN 0.000 8.273 8.250 0.038 0.000 0.543