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 2wh4_1_9 DATA FIRST_RESID 2 DATA SEQUENCE KVRASVKRIC DKCKVIRRHG RVYVICENPK HKQRQG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.594 176.600 -0.010 0.000 0.988 2 K CA 0.000 56.296 56.287 0.015 0.000 0.838 2 K CB 0.000 32.509 32.500 0.015 0.000 1.064 3 V N 4.243 124.146 119.914 -0.019 0.000 2.398 3 V HA 0.648 4.768 4.120 0.000 0.000 0.286 3 V C 0.011 176.083 176.094 -0.036 0.000 1.026 3 V CA -0.313 61.963 62.300 -0.040 0.000 0.868 3 V CB 1.344 33.145 31.823 -0.035 0.000 0.982 3 V HN 0.600 nan 8.190 nan 0.000 0.443 4 R N 3.916 124.388 120.500 -0.046 0.000 2.944 4 R HA 0.683 5.023 4.340 0.000 0.000 0.270 4 R C 0.278 176.554 176.300 -0.040 0.000 0.989 4 R CA -0.176 55.902 56.100 -0.036 0.000 0.853 4 R CB 1.058 31.341 30.300 -0.028 0.000 1.430 4 R HN 0.431 nan 8.270 nan 0.000 0.450 5 A N 0.806 123.608 122.820 -0.030 0.000 1.878 5 A HA 0.108 4.428 4.320 0.000 0.000 0.213 5 A C 0.823 178.391 177.584 -0.027 0.000 1.192 5 A CA 1.225 53.245 52.037 -0.028 0.000 0.619 5 A CB -0.363 18.624 19.000 -0.021 0.000 0.837 5 A HN 0.703 nan 8.150 nan 0.000 0.446 6 S N 0.158 115.843 115.700 -0.025 0.000 2.448 6 S HA 0.587 5.057 4.470 0.000 0.000 0.320 6 S C -0.774 173.810 174.600 -0.027 0.000 1.071 6 S CA -0.661 57.525 58.200 -0.023 0.000 1.113 6 S CB 1.105 64.293 63.200 -0.020 0.000 0.972 6 S HN 0.198 nan 8.310 nan 0.000 0.465 7 V N 4.928 124.826 119.914 -0.028 0.000 2.370 7 V HA 0.516 4.636 4.120 0.000 0.000 0.283 7 V C 0.143 176.223 176.094 -0.023 0.000 1.023 7 V CA -0.433 61.851 62.300 -0.028 0.000 0.857 7 V CB 0.910 32.715 31.823 -0.031 0.000 0.985 7 V HN 0.950 nan 8.190 nan 0.000 0.443 8 K N 3.440 123.822 120.400 -0.030 0.000 1.995 8 K HA 0.705 5.025 4.320 0.000 0.000 0.244 8 K C -0.599 175.975 176.600 -0.043 0.000 1.045 8 K CA -1.151 55.117 56.287 -0.032 0.000 0.905 8 K CB 1.601 34.080 32.500 -0.035 0.000 1.543 8 K HN 0.427 nan 8.250 nan 0.000 0.609 9 R N 0.522 120.992 120.500 -0.050 0.000 2.598 9 R HA 0.474 4.814 4.340 0.000 0.000 0.279 9 R C 0.303 176.533 176.300 -0.118 0.000 0.984 9 R CA -0.281 55.780 56.100 -0.065 0.000 0.999 9 R CB 0.828 31.107 30.300 -0.035 0.000 1.114 9 R HN 0.515 nan 8.270 nan 0.000 0.493 10 I N -0.775 119.678 120.570 -0.195 0.000 4.442 10 I HA 0.210 4.380 4.170 0.000 0.000 0.331 10 I C -0.157 175.848 176.117 -0.186 0.000 1.364 10 I CA -0.020 61.093 61.300 -0.312 0.000 1.207 10 I CB 0.744 38.279 38.000 -0.775 0.000 1.298 10 I HN 0.462 nan 8.210 nan 0.000 0.463 11 C N 0.549 119.815 119.300 -0.057 0.000 3.312 11 C HA 0.317 4.777 4.460 0.000 0.000 0.368 11 C C 0.642 175.648 174.990 0.026 0.000 2.465 11 C CA -0.269 58.776 59.018 0.046 0.000 1.359 11 C CB 1.685 29.507 27.740 0.137 0.000 2.896 11 C HN 0.511 nan 8.230 nan 0.000 0.470 12 D N -0.464 119.959 120.400 0.038 0.000 2.474 12 D HA 0.059 4.699 4.640 0.000 0.000 0.213 12 D C -0.139 176.179 176.300 0.029 0.000 1.120 12 D CA 0.322 54.336 54.000 0.024 0.000 0.836 12 D CB 0.130 40.943 40.800 0.021 0.000 1.019 12 D HN 0.467 nan 8.370 nan 0.000 0.507 13 K N 1.135 121.563 120.400 0.047 0.000 2.562 13 K HA 0.441 4.761 4.320 0.000 0.000 0.206 13 K C -1.081 175.560 176.600 0.068 0.000 1.033 13 K CA -0.401 55.915 56.287 0.048 0.000 1.029 13 K CB 1.032 33.560 32.500 0.045 0.000 1.393 13 K HN 0.229 nan 8.250 nan 0.000 0.539 14 C N -0.436 118.894 119.300 0.050 0.000 3.097 14 C HA 0.335 4.795 4.460 0.000 0.000 0.422 14 C C -0.765 174.244 174.990 0.032 0.000 0.999 14 C CA -1.569 57.481 59.018 0.053 0.000 1.235 14 C CB 0.027 27.803 27.740 0.060 0.000 1.615 14 C HN 0.558 nan 8.230 nan 0.000 0.553 15 K N 1.765 122.183 120.400 0.030 0.000 2.118 15 K HA 0.611 4.931 4.320 0.000 0.000 0.267 15 K C -0.091 176.525 176.600 0.028 0.000 0.991 15 K CA -0.592 55.708 56.287 0.021 0.000 0.916 15 K CB 1.785 34.293 32.500 0.013 0.000 1.041 15 K HN 0.570 nan 8.250 nan 0.000 0.455 16 V N 4.175 124.103 119.914 0.023 0.000 2.224 16 V HA 0.077 4.197 4.120 0.000 0.000 0.289 16 V C 0.486 176.601 176.094 0.035 0.000 1.518 16 V CA -0.418 61.899 62.300 0.030 0.000 1.533 16 V CB -0.895 30.939 31.823 0.019 0.000 1.460 16 V HN 0.652 nan 8.190 nan 0.000 0.515 17 I N 2.819 123.413 120.570 0.040 0.000 2.752 17 I HA 0.125 4.295 4.170 0.000 0.000 0.287 17 I C 0.841 176.995 176.117 0.062 0.000 1.188 17 I CA 0.687 62.002 61.300 0.025 0.000 1.427 17 I CB 0.617 38.610 38.000 -0.011 0.000 1.365 17 I HN 0.507 nan 8.210 nan 0.000 0.585 18 R N 7.494 128.014 120.500 0.034 0.000 2.415 18 R HA 0.347 4.687 4.340 0.000 0.000 0.292 18 R C -0.802 175.512 176.300 0.022 0.000 1.295 18 R CA -0.688 55.451 56.100 0.064 0.000 1.137 18 R CB 0.516 30.843 30.300 0.046 0.000 1.135 18 R HN 0.715 nan 8.270 nan 0.000 0.560 19 R N 2.740 123.250 120.500 0.017 0.000 2.439 19 R HA 0.343 4.683 4.340 0.000 0.000 0.310 19 R C -0.881 175.398 176.300 -0.035 0.000 0.955 19 R CA -0.616 55.383 56.100 -0.168 0.000 0.853 19 R CB 0.703 30.721 30.300 -0.469 0.000 1.171 19 R HN 0.807 nan 8.270 nan 0.000 0.449 20 H N 2.055 121.171 119.070 0.076 0.000 2.984 20 H HA -0.148 4.408 4.556 0.000 0.000 0.297 20 H C 1.058 176.442 175.328 0.093 0.000 1.295 20 H CA 0.375 56.475 56.048 0.086 0.000 1.158 20 H CB -1.191 28.638 29.762 0.111 0.000 1.361 20 H HN 1.220 nan 8.280 nan 0.000 0.416 21 G N 0.162 109.067 108.800 0.174 0.000 2.322 21 G HA2 -0.417 3.543 3.960 0.000 0.000 0.264 21 G HA3 -0.417 3.543 3.960 0.000 0.000 0.264 21 G C 0.496 175.459 174.900 0.105 0.000 0.992 21 G CA 0.828 45.995 45.100 0.112 0.000 0.624 21 G HN 0.541 nan 8.290 nan 0.000 0.543 22 R N 0.027 120.625 120.500 0.164 0.000 2.297 22 R HA 0.493 4.833 4.340 0.000 0.000 0.308 22 R C -0.062 176.327 176.300 0.147 0.000 1.029 22 R CA -0.546 55.618 56.100 0.107 0.000 0.929 22 R CB 1.864 32.217 30.300 0.087 0.000 1.046 22 R HN 0.078 nan 8.270 nan 0.000 0.461 23 V N 5.289 125.223 119.914 0.032 0.000 2.338 23 V HA 0.125 4.245 4.120 0.000 0.000 0.255 23 V C -0.343 175.770 176.094 0.032 0.000 1.082 23 V CA -0.245 62.091 62.300 0.060 0.000 0.951 23 V CB -0.793 31.039 31.823 0.015 0.000 1.102 23 V HN 0.561 nan 8.190 nan 0.000 0.489 24 Y N 3.195 123.492 120.300 -0.006 0.000 2.418 24 Y HA 0.697 5.247 4.550 0.000 0.000 0.327 24 Y C 0.363 176.261 175.900 -0.004 0.000 1.309 24 Y CA -0.910 57.188 58.100 -0.004 0.000 1.423 24 Y CB 1.423 39.876 38.460 -0.011 0.000 1.423 24 Y HN 0.270 nan 8.280 nan 0.000 0.532 25 V N 2.515 122.545 119.914 0.193 0.000 2.655 25 V HA 0.376 4.496 4.120 0.000 0.000 0.301 25 V C -0.971 175.188 176.094 0.108 0.000 1.082 25 V CA -0.811 61.553 62.300 0.107 0.000 0.899 25 V CB 1.514 33.373 31.823 0.059 0.000 1.014 25 V HN 0.478 nan 8.190 nan 0.000 0.429 26 I N 3.953 124.571 120.570 0.079 0.000 2.474 26 I HA 0.779 4.949 4.170 0.000 0.000 0.294 26 I C -0.179 175.978 176.117 0.067 0.000 1.005 26 I CA -0.454 60.886 61.300 0.066 0.000 1.113 26 I CB 1.790 39.809 38.000 0.032 0.000 1.289 26 I HN 0.659 nan 8.210 nan 0.000 0.436 27 C N 4.015 123.362 119.300 0.079 0.000 3.213 27 C HA 0.359 4.819 4.460 0.000 0.000 0.319 27 C C 1.671 176.682 174.990 0.034 0.000 1.386 27 C CA -0.272 58.798 59.018 0.087 0.000 1.494 27 C CB 2.097 29.955 27.740 0.197 0.000 1.905 27 C HN 0.979 nan 8.230 nan 0.000 0.456 28 E N 1.379 121.587 120.200 0.014 0.000 2.047 28 E HA -0.112 4.238 4.350 0.000 0.000 0.191 28 E C 0.513 177.084 176.600 -0.048 0.000 0.987 28 E CA 1.216 57.606 56.400 -0.015 0.000 0.799 28 E CB -0.235 29.455 29.700 -0.017 0.000 0.752 28 E HN 0.836 nan 8.360 nan 0.000 0.449 29 N N 1.044 119.677 118.700 -0.111 0.000 2.444 29 N HA 0.133 4.873 4.740 0.000 0.000 0.271 29 N C -1.863 173.567 175.510 -0.134 0.000 1.069 29 N CA -1.196 51.756 53.050 -0.163 0.000 0.965 29 N CB 1.566 39.882 38.487 -0.286 0.000 1.092 29 N HN -0.157 nan 8.380 nan 0.000 0.476 30 P HA -0.214 nan 4.420 nan 0.000 0.222 30 P C 0.641 177.940 177.300 -0.002 0.000 1.142 30 P CA 1.210 64.299 63.100 -0.018 0.000 0.788 30 P CB 0.225 31.918 31.700 -0.012 0.000 0.767 31 K N -0.934 119.436 120.400 -0.050 0.000 2.362 31 K HA -0.119 4.201 4.320 0.000 0.000 0.200 31 K C 1.695 178.403 176.600 0.182 0.000 1.046 31 K CA 0.891 57.192 56.287 0.023 0.000 0.952 31 K CB -0.334 32.158 32.500 -0.014 0.000 0.753 31 K HN 0.508 nan 8.250 nan 0.000 0.466 32 H N -0.487 118.591 119.070 0.014 0.000 2.551 32 H HA 0.114 4.670 4.556 -0.000 0.000 0.271 32 H C -0.088 175.254 175.328 0.023 0.000 0.984 32 H CA -0.354 55.703 56.048 0.015 0.000 1.164 32 H CB 0.488 30.258 29.762 0.013 0.000 1.437 32 H HN -0.111 nan 8.280 nan 0.000 0.550 33 K N 2.703 123.188 120.400 0.142 0.000 2.319 33 K HA -0.021 4.299 4.320 0.000 0.000 0.277 33 K C -0.191 176.464 176.600 0.092 0.000 1.111 33 K CA 0.391 56.743 56.287 0.108 0.000 1.093 33 K CB 0.232 32.784 32.500 0.087 0.000 0.910 33 K HN 0.362 nan 8.250 nan 0.000 0.452 34 Q N 2.235 122.086 119.800 0.084 0.000 2.257 34 Q HA 0.439 4.779 4.340 0.000 0.000 0.262 34 Q C -0.492 175.514 176.000 0.009 0.000 0.997 34 Q CA -0.755 55.070 55.803 0.036 0.000 0.873 34 Q CB 2.481 31.228 28.738 0.015 0.000 1.312 34 Q HN 0.440 nan 8.270 nan 0.000 0.450 35 R N 0.602 121.049 120.500 -0.089 0.000 2.869 35 R HA 0.371 4.711 4.340 0.000 0.000 0.263 35 R C -1.620 174.549 176.300 -0.218 0.000 1.066 35 R CA -0.544 55.380 56.100 -0.292 0.000 0.960 35 R CB 2.033 32.098 30.300 -0.391 0.000 1.221 35 R HN 0.599 nan 8.270 nan 0.000 0.474 36 Q N 0.631 120.268 119.800 -0.271 0.000 2.327 36 Q HA 0.571 4.911 4.340 0.000 0.000 0.270 36 Q C -1.373 174.550 176.000 -0.128 0.000 1.022 36 Q CA -0.514 55.198 55.803 -0.152 0.000 0.773 36 Q CB 2.045 30.715 28.738 -0.114 0.000 1.251 36 Q HN 0.843 nan 8.270 nan 0.000 0.457 37 G N 0.000 108.749 108.800 -0.086 0.000 5.446 37 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 37 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925