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 2hhh_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.817 174.900 -0.138 0.000 0.946 2 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 3 K N -0.372 119.902 120.400 -0.210 0.000 2.385 3 K HA -0.146 4.174 4.320 0.000 0.000 0.202 3 K C 1.985 178.392 176.600 -0.322 0.000 1.044 3 K CA 1.661 57.763 56.287 -0.309 0.000 0.933 3 K CB -0.158 31.926 32.500 -0.693 0.000 0.744 3 K HN 0.471 nan 8.250 nan 0.000 0.479 4 G N 0.126 108.752 108.800 -0.290 0.000 3.020 4 G HA2 -0.099 3.861 3.960 0.000 0.000 0.217 4 G HA3 -0.099 3.861 3.960 0.000 0.000 0.217 4 G C -0.076 174.796 174.900 -0.047 0.000 1.144 4 G CA -0.295 44.703 45.100 -0.170 0.000 0.760 4 G HN 0.128 nan 8.290 nan 0.000 0.548 5 D N 1.743 122.104 120.400 -0.065 0.000 2.483 5 D HA 0.055 4.695 4.640 0.000 0.000 0.220 5 D C 1.762 178.019 176.300 -0.073 0.000 1.173 5 D CA -0.554 53.403 54.000 -0.072 0.000 0.964 5 D CB 0.314 41.059 40.800 -0.091 0.000 1.046 5 D HN 0.401 nan 8.370 nan 0.000 0.517 6 R N 2.371 122.843 120.500 -0.046 0.000 2.397 6 R HA -0.120 4.220 4.340 0.000 0.000 0.213 6 R C 0.961 177.157 176.300 -0.172 0.000 1.102 6 R CA 0.641 56.711 56.100 -0.049 0.000 1.040 6 R CB -0.503 29.793 30.300 -0.006 0.000 0.844 6 R HN 0.224 nan 8.270 nan 0.000 0.478 7 R N 0.795 121.101 120.500 -0.322 0.000 3.130 7 R HA 0.181 4.521 4.340 0.000 0.000 0.348 7 R C -0.751 175.055 176.300 -0.824 0.000 1.241 7 R CA -0.180 55.435 56.100 -0.809 0.000 1.141 7 R CB 0.565 30.342 30.300 -0.872 0.000 1.453 7 R HN 0.181 nan 8.270 nan 0.000 0.590 8 T N -3.132 111.231 114.554 -0.319 0.000 2.731 8 T HA 0.298 4.648 4.350 0.000 0.000 0.300 8 T C 0.479 175.193 174.700 0.024 0.000 1.283 8 T CA -0.933 61.122 62.100 -0.076 0.000 1.005 8 T CB 1.888 70.721 68.868 -0.058 0.000 1.420 8 T HN 0.120 nan 8.240 nan 0.000 0.503 9 R N 0.757 121.290 120.500 0.055 0.000 2.177 9 R HA 0.063 4.403 4.340 0.000 0.000 0.221 9 R C 2.565 178.875 176.300 0.016 0.000 1.110 9 R CA 2.252 58.377 56.100 0.042 0.000 0.875 9 R CB -1.057 29.265 30.300 0.037 0.000 0.810 9 R HN 0.776 nan 8.270 nan 0.000 0.437 10 R N -0.696 119.815 120.500 0.019 0.000 2.133 10 R HA -0.121 4.219 4.340 0.000 0.000 0.247 10 R C 2.323 178.665 176.300 0.070 0.000 1.151 10 R CA 1.461 57.585 56.100 0.039 0.000 0.971 10 R CB -0.952 29.364 30.300 0.026 0.000 0.866 10 R HN 0.566 nan 8.270 nan 0.000 0.447 11 G N 1.488 110.310 108.800 0.036 0.000 2.556 11 G HA2 -0.354 3.606 3.960 0.000 0.000 0.220 11 G HA3 -0.354 3.606 3.960 0.000 0.000 0.220 11 G C 1.339 176.290 174.900 0.085 0.000 1.156 11 G CA 1.353 46.488 45.100 0.058 0.000 0.766 11 G HN 0.207 nan 8.290 nan 0.000 0.583 12 K N 0.044 120.450 120.400 0.010 0.000 2.076 12 K HA 0.225 4.545 4.320 0.000 0.000 0.204 12 K C 2.466 179.011 176.600 -0.092 0.000 1.051 12 K CA 0.383 56.636 56.287 -0.056 0.000 0.949 12 K CB -0.380 32.051 32.500 -0.116 0.000 0.726 12 K HN 0.410 nan 8.250 nan 0.000 0.443 13 I N -0.977 119.558 120.570 -0.058 0.000 2.151 13 I HA -0.284 3.886 4.170 0.000 0.000 0.243 13 I C 1.909 178.033 176.117 0.012 0.000 1.080 13 I CA 1.291 62.562 61.300 -0.048 0.000 1.339 13 I CB -0.265 37.738 38.000 0.005 0.000 1.039 13 I HN 0.317 nan 8.210 nan 0.000 0.409 14 W N 1.810 123.070 121.300 -0.065 0.000 2.699 14 W HA -0.054 4.606 4.660 0.000 0.000 0.249 14 W C 2.244 178.738 176.519 -0.042 0.000 1.280 14 W CA 0.860 58.178 57.345 -0.046 0.000 1.345 14 W CB 0.039 29.475 29.460 -0.040 0.000 1.128 14 W HN -0.062 nan 8.180 nan 0.000 0.642 15 R N -0.578 119.829 120.500 -0.155 0.000 2.365 15 R HA 0.193 4.533 4.340 0.000 0.000 0.223 15 R C 1.294 177.470 176.300 -0.206 0.000 0.899 15 R CA 0.608 56.547 56.100 -0.269 0.000 1.059 15 R CB 0.010 30.254 30.300 -0.093 0.000 1.086 15 R HN 0.049 nan 8.270 nan 0.000 0.522 16 G N 2.840 111.537 108.800 -0.172 0.000 2.338 16 G HA2 -0.297 3.663 3.960 0.000 0.000 0.296 16 G HA3 -0.297 3.663 3.960 0.000 0.000 0.296 16 G C 0.151 174.987 174.900 -0.106 0.000 1.040 16 G CA 0.961 45.977 45.100 -0.140 0.000 1.004 16 G HN 0.437 nan 8.290 nan 0.000 0.509 17 T N -2.869 111.577 114.554 -0.181 0.000 2.883 17 T HA 0.810 5.160 4.350 0.000 0.000 0.284 17 T C -0.623 173.896 174.700 -0.301 0.000 1.041 17 T CA -1.089 60.976 62.100 -0.058 0.000 1.007 17 T CB 2.271 71.139 68.868 0.000 0.000 1.220 17 T HN 0.469 nan 8.240 nan 0.000 0.552 18 Y N -1.385 118.933 120.300 0.029 0.000 2.545 18 Y HA 0.792 5.342 4.550 0.000 0.000 0.348 18 Y C 0.698 176.633 175.900 0.058 0.000 1.002 18 Y CA -0.335 57.791 58.100 0.043 0.000 1.039 18 Y CB 2.552 41.029 38.460 0.028 0.000 1.271 18 Y HN 1.282 nan 8.280 nan 0.000 0.467 19 G N 0.581 109.507 108.800 0.210 0.000 2.510 19 G HA2 0.149 4.109 3.960 0.000 0.000 0.277 19 G HA3 0.149 4.109 3.960 0.000 0.000 0.277 19 G C -0.606 174.378 174.900 0.141 0.000 1.223 19 G CA -0.879 44.325 45.100 0.175 0.000 0.887 19 G HN 0.462 nan 8.290 nan 0.000 0.485 20 K N -0.750 119.719 120.400 0.116 0.000 2.525 20 K HA 0.153 4.473 4.320 0.000 0.000 0.192 20 K C 0.516 176.957 176.600 -0.266 0.000 1.029 20 K CA 0.779 57.011 56.287 -0.091 0.000 1.029 20 K CB -0.122 32.254 32.500 -0.206 0.000 0.814 20 K HN 0.458 nan 8.250 nan 0.000 0.503 21 Y N -0.717 119.599 120.300 0.026 0.000 2.453 21 Y HA 0.262 4.812 4.550 0.000 0.000 0.247 21 Y C 0.206 176.111 175.900 0.008 0.000 1.124 21 Y CA -0.408 57.701 58.100 0.015 0.000 1.243 21 Y CB 0.972 39.436 38.460 0.007 0.000 1.213 21 Y HN -0.145 nan 8.280 nan 0.000 0.523 22 R N 1.103 121.687 120.500 0.139 0.000 3.107 22 R HA 0.301 4.641 4.340 0.000 0.000 0.251 22 R C -3.592 172.802 176.300 0.157 0.000 1.818 22 R CA -1.409 54.736 56.100 0.074 0.000 1.228 22 R CB 1.208 31.477 30.300 -0.051 0.000 1.459 22 R HN -0.067 nan 8.270 nan 0.000 0.520 23 P HA 0.384 nan 4.420 nan 0.000 0.283 23 P C 0.146 177.606 177.300 0.266 0.000 1.278 23 P CA -0.779 62.452 63.100 0.217 0.000 0.834 23 P CB 0.986 32.743 31.700 0.096 0.000 1.150 24 R N 0.360 120.943 120.500 0.138 0.000 2.070 24 R HA 0.081 4.421 4.340 0.000 0.000 0.233 24 R C 0.547 176.874 176.300 0.045 0.000 1.137 24 R CA 1.594 57.706 56.100 0.019 0.000 0.945 24 R CB -0.580 29.645 30.300 -0.125 0.000 0.845 24 R HN 0.541 nan 8.270 nan 0.000 0.430 25 K N 0.000 120.418 120.400 0.030 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.302 56.287 0.025 0.000 0.838 25 K CB 0.000 32.510 32.500 0.017 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543