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 3h1c_1_D DATA FIRST_RESID 1039 DATA SEQUENCE GAAGGHTATH HASAAPARPQ P 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 1039 G HA2 0.000 nan 3.960 nan 0.000 0.244 1039 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1039 G C 0.000 174.902 174.900 0.003 0.000 0.946 1039 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 1040 A N -0.481 122.334 122.820 -0.009 0.000 2.549 1040 A HA 0.960 5.281 4.320 0.001 0.000 0.297 1040 A C -0.487 177.071 177.584 -0.042 0.000 1.061 1040 A CA 0.471 52.513 52.037 0.007 0.000 0.690 1040 A CB 1.322 20.361 19.000 0.066 0.000 1.287 1040 A HN 1.930 nan 8.150 nan 0.000 0.402 1041 A N 0.251 123.069 122.820 -0.003 0.000 2.311 1041 A HA 1.024 5.344 4.320 0.001 0.000 0.334 1041 A C 0.510 178.097 177.584 0.005 0.000 1.139 1041 A CA 0.055 52.078 52.037 -0.023 0.000 0.830 1041 A CB 1.121 20.124 19.000 0.006 0.000 1.234 1041 A HN 2.889 nan 8.150 nan 0.000 0.483 1042 G N -1.124 107.662 108.800 -0.024 0.000 2.355 1042 G HA2 0.423 4.384 3.960 0.001 0.000 0.619 1042 G HA3 0.423 4.384 3.960 0.001 0.000 0.619 1042 G C 0.568 175.454 174.900 -0.023 0.000 1.337 1042 G CA 0.007 45.135 45.100 0.047 0.000 0.993 1042 G HN 1.663 nan 8.290 nan 0.000 0.599 1043 G N -0.675 108.165 108.800 0.066 0.000 2.534 1043 G HA2 0.087 4.048 3.960 0.001 0.000 0.217 1043 G HA3 0.087 4.048 3.960 0.001 0.000 0.217 1043 G C 1.318 176.237 174.900 0.032 0.000 1.128 1043 G CA 1.797 46.921 45.100 0.041 0.000 0.784 1043 G HN 1.305 nan 8.290 nan 0.000 0.542 1044 H N 0.595 119.659 119.070 -0.011 0.000 2.502 1044 H HA -0.031 4.528 4.556 0.005 0.000 0.283 1044 H C 1.488 176.800 175.328 -0.027 0.000 1.015 1044 H CA 1.478 57.509 56.048 -0.028 0.000 1.298 1044 H CB -0.765 28.979 29.762 -0.030 0.000 1.411 1044 H HN 0.290 nan 8.280 nan 0.000 0.556 1045 T N -1.285 112.930 114.554 -0.566 0.000 3.244 1045 T HA 0.575 4.926 4.350 0.001 0.000 0.254 1045 T C 0.748 175.345 174.700 -0.171 0.000 1.024 1045 T CA -0.055 61.815 62.100 -0.382 0.000 0.920 1045 T CB -0.392 68.212 68.868 -0.440 0.000 1.042 1045 T HN 0.537 nan 8.240 nan 0.000 0.572 1046 A N 1.083 123.842 122.820 -0.102 0.000 2.454 1046 A HA 0.439 4.760 4.320 0.001 0.000 0.260 1046 A C 1.625 179.189 177.584 -0.034 0.000 1.106 1046 A CA -0.099 51.920 52.037 -0.029 0.000 0.780 1046 A CB 0.306 19.323 19.000 0.029 0.000 1.044 1046 A HN 0.350 nan 8.150 nan 0.000 0.498 1047 T N 1.521 116.054 114.554 -0.036 0.000 2.995 1047 T HA -0.016 4.334 4.350 0.001 0.000 0.269 1047 T C 0.238 174.728 174.700 -0.350 0.000 1.091 1047 T CA 1.481 63.492 62.100 -0.148 0.000 1.128 1047 T CB -0.386 68.417 68.868 -0.108 0.000 0.891 1047 T HN 0.757 nan 8.240 nan 0.000 0.492 1048 H N 0.746 119.837 119.070 0.034 0.000 2.840 1048 H HA 0.394 4.949 4.556 -0.002 0.000 0.340 1048 H C -0.753 174.625 175.328 0.085 0.000 1.004 1048 H CA -0.861 55.215 56.048 0.046 0.000 1.288 1048 H CB 0.826 30.599 29.762 0.018 0.000 1.607 1048 H HN 0.218 nan 8.280 nan 0.000 0.522 1049 H N 2.823 121.944 119.070 0.085 0.000 2.505 1049 H HA 0.793 5.349 4.556 -0.000 0.000 0.338 1049 H C -1.567 173.792 175.328 0.051 0.000 1.057 1049 H CA -0.867 55.212 56.048 0.052 0.000 1.202 1049 H CB 1.036 30.813 29.762 0.025 0.000 1.466 1049 H HN 0.776 nan 8.280 nan 0.000 0.499 1050 A N 3.941 126.509 122.820 -0.420 0.000 2.520 1050 A HA 0.500 4.821 4.320 0.001 0.000 0.298 1050 A C -1.239 176.173 177.584 -0.287 0.000 1.051 1050 A CA -0.534 51.267 52.037 -0.393 0.000 0.690 1050 A CB 2.063 20.972 19.000 -0.152 0.000 1.281 1050 A HN 0.614 nan 8.150 nan 0.000 0.402 1051 S N -0.097 115.463 115.700 -0.234 0.000 2.569 1051 S HA 0.889 5.360 4.470 0.001 0.000 0.280 1051 S C -0.869 173.700 174.600 -0.052 0.000 1.111 1051 S CA 0.231 58.379 58.200 -0.087 0.000 0.887 1051 S CB 1.679 64.869 63.200 -0.017 0.000 1.095 1051 S HN 2.323 nan 8.310 nan 0.000 0.476 1052 A N 1.768 124.575 122.820 -0.022 0.000 2.520 1052 A HA 0.882 5.203 4.320 0.001 0.000 0.298 1052 A C -0.478 177.104 177.584 -0.003 0.000 1.051 1052 A CA -0.325 51.704 52.037 -0.014 0.000 0.690 1052 A CB 1.279 20.269 19.000 -0.017 0.000 1.281 1052 A HN 1.375 nan 8.150 nan 0.000 0.402 1053 A N 2.333 125.153 122.820 -0.001 0.000 2.316 1053 A HA 0.789 5.110 4.320 0.001 0.000 0.284 1053 A C -2.075 175.509 177.584 0.001 0.000 1.115 1053 A CA -1.366 50.673 52.037 0.003 0.000 0.812 1053 A CB -0.444 18.558 19.000 0.004 0.000 1.064 1053 A HN 0.700 nan 8.150 nan 0.000 0.489 1054 P HA 0.449 nan 4.420 nan 0.000 0.266 1054 P C -0.448 176.852 177.300 0.001 0.000 1.215 1054 P CA 0.397 63.498 63.100 0.002 0.000 0.763 1054 P CB 0.799 32.500 31.700 0.003 0.000 0.806 1055 A N 3.319 126.139 122.820 -0.000 0.000 2.588 1055 A HA 0.564 4.885 4.320 0.001 0.000 0.290 1055 A C -0.285 177.299 177.584 -0.001 0.000 1.136 1055 A CA -0.964 51.072 52.037 -0.001 0.000 0.681 1055 A CB 1.275 20.274 19.000 -0.001 0.000 1.282 1055 A HN 0.433 nan 8.150 nan 0.000 0.421 1056 R N 0.208 120.707 120.500 -0.001 0.000 2.774 1056 R HA 0.385 4.725 4.340 0.001 0.000 0.269 1056 R C -1.974 174.325 176.300 -0.002 0.000 1.068 1056 R CA -0.924 55.175 56.100 -0.001 0.000 1.180 1056 R CB -0.260 30.039 30.300 -0.001 0.000 1.077 1056 R HN 0.530 nan 8.270 nan 0.000 0.513 1057 P HA -0.085 nan 4.420 nan 0.000 0.271 1057 P C 0.204 177.502 177.300 -0.003 0.000 1.238 1057 P CA -0.112 62.986 63.100 -0.003 0.000 0.794 1057 P CB 0.441 32.139 31.700 -0.003 0.000 0.959 1058 Q N 0.048 119.846 119.800 -0.004 0.000 2.124 1058 Q HA -0.029 4.312 4.340 0.001 0.000 0.202 1058 Q C -1.048 174.951 176.000 -0.003 0.000 0.977 1058 Q CA 0.785 56.585 55.803 -0.004 0.000 0.850 1058 Q CB -2.009 26.727 28.738 -0.005 0.000 0.901 1058 Q HN 0.436 nan 8.270 nan 0.000 0.429 1059 P HA 0.000 nan 4.420 nan 0.000 0.216 1059 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1059 P CB 0.000 31.698 31.700 -0.002 0.000 0.726