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 2nld_1_B DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG AcLYSAcPIF TKIQGTcYRG KAKccK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.328 176.300 0.047 0.000 2.045 1 D CA 0.000 54.022 54.000 0.037 0.000 0.868 1 D CB 0.000 40.849 40.800 0.081 0.000 0.688 2 H N -0.542 118.513 119.070 -0.025 0.000 2.319 2 H HA -0.205 4.373 4.556 0.037 0.000 0.299 2 H C 1.195 176.537 175.328 0.024 0.000 1.092 2 H CA 2.032 58.052 56.048 -0.047 0.000 1.302 2 H CB 0.031 29.849 29.762 0.093 0.000 1.373 2 H HN 0.484 nan 8.280 nan 0.000 0.497 3 Y N 1.394 121.651 120.300 -0.072 0.000 2.089 3 Y HA -0.266 4.304 4.550 0.032 0.000 0.282 3 Y C 2.794 178.615 175.900 -0.132 0.000 1.139 3 Y CA 2.126 60.143 58.100 -0.138 0.000 1.123 3 Y CB -0.509 37.940 38.460 -0.019 0.000 0.980 3 Y HN 0.267 nan 8.280 nan 0.000 0.493 4 N N -0.380 118.443 118.700 0.205 0.000 2.104 4 N HA -0.252 4.510 4.740 0.035 0.000 0.190 4 N C 2.140 177.626 175.510 -0.040 0.000 1.024 4 N CA 1.575 54.688 53.050 0.105 0.000 0.853 4 N CB -0.832 37.704 38.487 0.081 0.000 1.008 4 N HN 0.549 nan 8.380 nan 0.000 0.424 5 c N -0.942 117.610 118.600 -0.080 0.000 2.413 5 c HA -0.051 4.540 4.570 0.035 0.000 0.278 5 c C 2.589 176.584 174.090 -0.158 0.000 1.224 5 c CA 1.156 57.417 56.329 -0.113 0.000 1.732 5 c CB -1.163 41.269 42.510 -0.130 0.000 2.050 5 c HN 0.346 nan 8.230 nan 0.000 0.463 6 V N 1.872 121.627 119.914 -0.264 0.000 2.453 6 V HA -0.115 4.027 4.120 0.035 0.000 0.247 6 V C 2.735 178.680 176.094 -0.247 0.000 1.048 6 V CA 2.235 64.374 62.300 -0.268 0.000 1.049 6 V CB -0.875 30.719 31.823 -0.381 0.000 0.672 6 V HN 0.827 nan 8.190 nan 0.000 0.457 7 S N -0.282 115.230 115.700 -0.314 0.000 2.474 7 S HA -0.120 4.371 4.470 0.035 0.000 0.235 7 S C 1.758 176.287 174.600 -0.117 0.000 0.997 7 S CA 1.415 59.469 58.200 -0.244 0.000 0.949 7 S CB -0.332 62.704 63.200 -0.273 0.000 0.766 7 S HN 0.504 nan 8.310 nan 0.000 0.517 8 S N 0.541 116.184 115.700 -0.095 0.000 2.575 8 S HA 0.467 4.959 4.470 0.035 0.000 0.215 8 S C 1.305 175.872 174.600 -0.055 0.000 0.966 8 S CA 0.280 58.446 58.200 -0.056 0.000 0.911 8 S CB 0.112 63.288 63.200 -0.040 0.000 0.780 8 S HN 1.094 nan 8.310 nan 0.000 0.514 9 G N 1.074 109.831 108.800 -0.071 0.000 2.130 9 G HA2 -0.113 3.869 3.960 0.035 0.000 0.216 9 G HA3 -0.113 3.869 3.960 0.035 0.000 0.216 9 G C 0.186 175.057 174.900 -0.047 0.000 0.999 9 G CA -0.307 44.760 45.100 -0.055 0.000 0.686 9 G HN 0.794 nan 8.290 nan 0.000 0.515 10 G N -1.017 107.745 108.800 -0.064 0.000 2.552 10 G HA2 0.947 4.928 3.960 0.035 0.000 0.324 10 G HA3 0.947 4.928 3.960 0.035 0.000 0.324 10 G C -0.208 174.654 174.900 -0.064 0.000 1.217 10 G CA -0.005 45.061 45.100 -0.056 0.000 0.989 10 G HN 1.592 nan 8.290 nan 0.000 0.490 11 A N -1.082 121.707 122.820 -0.052 0.000 2.371 11 A HA 0.551 4.893 4.320 0.035 0.000 0.311 11 A C -0.580 176.959 177.584 -0.074 0.000 1.068 11 A CA -0.475 51.538 52.037 -0.040 0.000 0.744 11 A CB 1.108 20.105 19.000 -0.006 0.000 1.239 11 A HN 0.864 nan 8.150 nan 0.000 0.435 12 c N 2.870 121.414 118.600 -0.093 0.000 2.349 12 c HA 0.593 5.184 4.570 0.035 0.000 0.348 12 c C 0.059 174.049 174.090 -0.166 0.000 1.223 12 c CA -0.159 56.018 56.329 -0.254 0.000 1.746 12 c CB -1.909 40.268 42.510 -0.555 0.000 2.360 12 c HN 0.632 nan 8.230 nan 0.000 0.533 13 L N 2.798 123.918 121.223 -0.172 0.000 2.401 13 L HA 0.370 4.732 4.340 0.035 0.000 0.266 13 L C -0.163 176.662 176.870 -0.075 0.000 0.991 13 L CA -0.604 54.210 54.840 -0.043 0.000 0.818 13 L CB 1.613 43.676 42.059 0.007 0.000 1.321 13 L HN 0.585 nan 8.230 nan 0.000 0.413 14 Y N -0.223 120.113 120.300 0.060 0.000 2.517 14 Y HA 0.079 4.640 4.550 0.019 0.000 0.281 14 Y C 1.613 177.532 175.900 0.031 0.000 1.125 14 Y CA 0.387 58.520 58.100 0.056 0.000 1.283 14 Y CB 0.808 39.310 38.460 0.070 0.000 1.042 14 Y HN 0.614 nan 8.280 nan 0.000 0.547 15 S N -0.829 114.967 115.700 0.161 0.000 2.788 15 S HA 0.767 5.258 4.470 0.035 0.000 0.291 15 S C -0.206 174.423 174.600 0.049 0.000 1.061 15 S CA -0.438 57.817 58.200 0.092 0.000 0.923 15 S CB 0.160 63.406 63.200 0.075 0.000 1.339 15 S HN 0.100 nan 8.310 nan 0.000 0.591 16 A N 0.535 123.373 122.820 0.030 0.000 2.483 16 A HA 0.361 4.702 4.320 0.035 0.000 0.238 16 A C 0.287 177.873 177.584 0.003 0.000 1.070 16 A CA -0.150 51.893 52.037 0.010 0.000 0.770 16 A CB -0.791 18.210 19.000 0.001 0.000 1.008 16 A HN 0.808 nan 8.150 nan 0.000 0.497 17 c N 3.885 122.480 118.600 -0.008 0.000 2.637 17 c HA 0.425 5.016 4.570 0.035 0.000 0.418 17 c C -1.130 172.946 174.090 -0.023 0.000 1.319 17 c CA -0.541 55.781 56.329 -0.013 0.000 1.949 17 c CB -0.504 41.996 42.510 -0.017 0.000 2.639 17 c HN 0.773 nan 8.230 nan 0.000 0.594 18 P HA 0.249 nan 4.420 nan 0.000 0.276 18 P C -0.097 177.157 177.300 -0.076 0.000 1.261 18 P CA -0.514 62.565 63.100 -0.036 0.000 0.800 18 P CB 0.631 32.328 31.700 -0.006 0.000 1.066 19 I N 0.669 121.146 120.570 -0.156 0.000 2.815 19 I HA -0.122 4.069 4.170 0.035 0.000 0.291 19 I C 0.295 176.234 176.117 -0.296 0.000 1.209 19 I CA 0.454 61.523 61.300 -0.386 0.000 1.431 19 I CB -0.654 36.974 38.000 -0.620 0.000 1.351 19 I HN 0.472 nan 8.210 nan 0.000 0.585 20 F N 2.097 122.044 119.950 -0.004 0.000 2.628 20 F HA -0.248 4.300 4.527 0.035 0.000 0.319 20 F C 0.535 176.330 175.800 -0.009 0.000 0.645 20 F CA 0.526 58.522 58.000 -0.006 0.000 1.499 20 F CB -2.111 36.886 39.000 -0.006 0.000 1.900 20 F HN 0.667 nan 8.300 nan 0.000 0.308 21 T N -1.480 113.125 114.554 0.085 0.000 2.901 21 T HA 0.802 5.174 4.350 0.035 0.000 0.293 21 T C -0.685 174.024 174.700 0.015 0.000 1.084 21 T CA -0.483 61.647 62.100 0.050 0.000 1.008 21 T CB 3.533 72.421 68.868 0.032 0.000 1.170 21 T HN 0.402 nan 8.240 nan 0.000 0.509 22 K N 0.532 120.938 120.400 0.008 0.000 2.522 22 K HA 0.640 4.982 4.320 0.035 0.000 0.275 22 K C -1.185 175.409 176.600 -0.011 0.000 1.006 22 K CA -1.241 55.044 56.287 -0.003 0.000 0.890 22 K CB 1.462 33.963 32.500 0.001 0.000 1.475 22 K HN 0.568 nan 8.250 nan 0.000 0.441 23 I N 1.998 122.559 120.570 -0.015 0.000 2.517 23 I HA -0.001 4.190 4.170 0.035 0.000 0.285 23 I C -0.246 175.858 176.117 -0.021 0.000 1.106 23 I CA 0.339 61.626 61.300 -0.022 0.000 1.402 23 I CB 0.406 38.393 38.000 -0.022 0.000 1.399 23 I HN 0.453 nan 8.210 nan 0.000 0.535 24 Q N 5.932 125.716 119.800 -0.027 0.000 3.484 24 Q HA 0.463 4.824 4.340 0.035 0.000 0.255 24 Q C -0.019 175.962 176.000 -0.033 0.000 0.909 24 Q CA -0.498 55.290 55.803 -0.025 0.000 0.774 24 Q CB 1.742 30.468 28.738 -0.020 0.000 1.431 24 Q HN 0.997 nan 8.270 nan 0.000 0.423 25 G N 0.871 109.650 108.800 -0.034 0.000 2.466 25 G HA2 -0.119 3.862 3.960 0.035 0.000 0.316 25 G HA3 -0.119 3.862 3.960 0.035 0.000 0.316 25 G C -0.428 174.436 174.900 -0.060 0.000 1.270 25 G CA -0.385 44.691 45.100 -0.040 0.000 0.982 25 G HN 0.533 nan 8.290 nan 0.000 0.506 26 T N -3.173 111.340 114.554 -0.070 0.000 2.865 26 T HA 0.788 5.159 4.350 0.035 0.000 0.294 26 T C -0.222 174.393 174.700 -0.142 0.000 1.119 26 T CA 0.052 62.091 62.100 -0.102 0.000 1.007 26 T CB 1.842 70.669 68.868 -0.067 0.000 1.225 26 T HN 1.793 nan 8.240 nan 0.000 0.515 27 c N -0.085 118.373 118.600 -0.237 0.000 3.236 27 c HA 0.711 5.303 4.570 0.035 0.000 0.312 27 c C -0.955 172.997 174.090 -0.230 0.000 1.374 27 c CA -0.833 55.291 56.329 -0.341 0.000 1.455 27 c CB -0.086 41.935 42.510 -0.814 0.000 1.834 27 c HN 1.123 nan 8.230 nan 0.000 0.460 28 Y N 0.771 121.051 120.300 -0.033 0.000 3.091 28 Y HA -0.211 4.351 4.550 0.019 0.000 0.189 28 Y C 0.907 176.804 175.900 -0.005 0.000 1.520 28 Y CA -0.004 58.074 58.100 -0.036 0.000 1.121 28 Y CB -0.997 37.411 38.460 -0.086 0.000 1.411 28 Y HN 0.881 nan 8.280 nan 0.000 0.459 29 R N -1.240 119.346 120.500 0.144 0.000 3.416 29 R HA -0.246 4.116 4.340 0.035 0.000 0.263 29 R C 1.126 177.467 176.300 0.068 0.000 1.053 29 R CA 1.501 57.655 56.100 0.090 0.000 0.705 29 R CB -2.083 28.269 30.300 0.086 0.000 1.124 29 R HN 1.597 nan 8.270 nan 0.000 0.444 30 G N -0.866 107.958 108.800 0.039 0.000 2.179 30 G HA2 -0.374 3.607 3.960 0.035 0.000 0.260 30 G HA3 -0.374 3.607 3.960 0.035 0.000 0.260 30 G C 0.902 175.811 174.900 0.016 0.000 0.977 30 G CA 0.641 45.749 45.100 0.014 0.000 0.641 30 G HN 0.323 nan 8.290 nan 0.000 0.533 31 K N 0.174 120.604 120.400 0.050 0.000 2.400 31 K HA 0.551 4.893 4.320 0.035 0.000 0.194 31 K C 1.231 177.817 176.600 -0.023 0.000 1.033 31 K CA 1.080 57.426 56.287 0.098 0.000 1.021 31 K CB 0.362 33.016 32.500 0.257 0.000 0.808 31 K HN 0.918 nan 8.250 nan 0.000 0.505 32 A N 1.113 123.793 122.820 -0.233 0.000 2.384 32 A HA 0.589 4.930 4.320 0.035 0.000 0.312 32 A C -0.531 176.891 177.584 -0.271 0.000 1.113 32 A CA -0.722 51.046 52.037 -0.448 0.000 0.779 32 A CB 1.381 19.865 19.000 -0.860 0.000 1.307 32 A HN -0.156 nan 8.150 nan 0.000 0.436 33 K N -0.062 120.210 120.400 -0.214 0.000 2.098 33 K HA 0.344 4.685 4.320 0.035 0.000 0.261 33 K C -0.558 175.940 176.600 -0.170 0.000 0.987 33 K CA -0.404 55.797 56.287 -0.143 0.000 0.916 33 K CB 1.431 33.883 32.500 -0.080 0.000 1.039 33 K HN 0.647 nan 8.250 nan 0.000 0.455 34 c N 3.590 122.112 118.600 -0.131 0.000 2.256 34 c HA 0.288 4.879 4.570 0.035 0.000 0.333 34 c C 0.166 174.213 174.090 -0.073 0.000 1.183 34 c CA -0.654 55.606 56.329 -0.114 0.000 1.692 34 c CB -1.581 40.869 42.510 -0.099 0.000 2.274 34 c HN 0.628 nan 8.230 nan 0.000 0.509 35 c N 6.945 125.507 118.600 -0.063 0.000 2.325 35 c HA 0.585 5.176 4.570 0.035 0.000 0.347 35 c C 0.350 174.426 174.090 -0.025 0.000 1.263 35 c CA -0.295 56.013 56.329 -0.035 0.000 1.806 35 c CB -0.635 41.861 42.510 -0.024 0.000 2.405 35 c HN 0.959 nan 8.230 nan 0.000 0.537 36 K N 0.000 120.392 120.400 -0.014 0.000 2.780 36 K HA 0.000 4.341 4.320 0.035 0.000 0.191 36 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 36 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543