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 3knk_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 0.000 176.588 176.600 -0.020 0.000 0.988 2 K CA 0.000 56.292 56.287 0.009 0.000 0.838 2 K CB 0.000 32.506 32.500 0.009 0.000 1.064 3 V N 3.421 123.320 119.914 -0.026 0.000 2.610 3 V HA 0.577 4.697 4.120 -0.000 0.000 0.298 3 V C -0.873 175.199 176.094 -0.038 0.000 1.067 3 V CA -0.571 61.703 62.300 -0.045 0.000 0.894 3 V CB 1.914 33.716 31.823 -0.035 0.000 1.015 3 V HN 0.514 nan 8.190 nan 0.000 0.432 4 R N 3.792 124.263 120.500 -0.049 0.000 2.888 4 R HA 0.765 5.105 4.340 -0.000 0.000 0.277 4 R C 0.167 176.441 176.300 -0.044 0.000 0.981 4 R CA -0.140 55.938 56.100 -0.037 0.000 0.841 4 R CB 1.091 31.376 30.300 -0.025 0.000 1.405 4 R HN 0.503 nan 8.270 nan 0.000 0.472 5 A N 0.724 123.524 122.820 -0.032 0.000 1.843 5 A HA 0.112 4.432 4.320 -0.000 0.000 0.213 5 A C 0.996 178.563 177.584 -0.029 0.000 1.239 5 A CA 1.198 53.217 52.037 -0.030 0.000 0.606 5 A CB -0.640 18.347 19.000 -0.022 0.000 0.903 5 A HN 0.547 nan 8.150 nan 0.000 0.455 6 S N 0.911 116.598 115.700 -0.022 0.000 2.700 6 S HA 0.355 4.825 4.470 -0.000 0.000 0.321 6 S C -0.513 174.075 174.600 -0.020 0.000 1.161 6 S CA -0.359 57.830 58.200 -0.018 0.000 1.078 6 S CB -0.726 62.465 63.200 -0.014 0.000 1.302 6 S HN 0.213 nan 8.310 nan 0.000 0.540 7 V N 7.589 127.490 119.914 -0.023 0.000 2.353 7 V HA 0.353 4.473 4.120 -0.000 0.000 0.264 7 V C 0.404 176.489 176.094 -0.016 0.000 1.049 7 V CA -0.174 62.113 62.300 -0.022 0.000 0.896 7 V CB 0.626 32.431 31.823 -0.030 0.000 1.025 7 V HN 0.676 nan 8.190 nan 0.000 0.475 8 K N 4.134 124.523 120.400 -0.018 0.000 2.295 8 K HA 0.637 4.957 4.320 -0.000 0.000 0.239 8 K C -0.285 176.294 176.600 -0.035 0.000 0.991 8 K CA -1.066 55.207 56.287 -0.023 0.000 0.845 8 K CB 2.501 34.987 32.500 -0.023 0.000 1.197 8 K HN 0.551 nan 8.250 nan 0.000 0.441 9 R N 1.279 121.754 120.500 -0.042 0.000 2.543 9 R HA 0.219 4.559 4.340 -0.000 0.000 0.277 9 R C 0.861 177.092 176.300 -0.115 0.000 1.074 9 R CA 0.076 56.136 56.100 -0.068 0.000 1.076 9 R CB 0.314 30.584 30.300 -0.049 0.000 0.993 9 R HN 0.559 nan 8.270 nan 0.000 0.459 10 I N -0.515 119.928 120.570 -0.213 0.000 3.518 10 I HA 0.051 4.221 4.170 -0.000 0.000 0.260 10 I C 0.833 176.771 176.117 -0.298 0.000 1.148 10 I CA -0.082 61.030 61.300 -0.314 0.000 1.440 10 I CB -0.145 37.500 38.000 -0.592 0.000 1.485 10 I HN 0.504 nan 8.210 nan 0.000 0.456 11 C N 1.880 120.965 119.300 -0.358 0.000 2.511 11 C HA 0.089 4.549 4.460 -0.000 0.000 0.308 11 C C 1.345 176.288 174.990 -0.079 0.000 2.522 11 C CA 0.242 59.176 59.018 -0.141 0.000 1.834 11 C CB 0.096 27.821 27.740 -0.024 0.000 1.945 11 C HN 0.627 nan 8.230 nan 0.000 0.472 12 D N -1.387 118.995 120.400 -0.030 0.000 2.539 12 D HA 0.048 4.688 4.640 -0.000 0.000 0.232 12 D C 0.655 176.951 176.300 -0.006 0.000 1.256 12 D CA 0.041 54.029 54.000 -0.019 0.000 0.810 12 D CB -0.395 40.398 40.800 -0.011 0.000 1.090 12 D HN 0.503 nan 8.370 nan 0.000 0.519 13 K N 0.193 120.595 120.400 0.003 0.000 2.361 13 K HA 0.191 4.511 4.320 -0.000 0.000 0.194 13 K C 0.716 177.327 176.600 0.019 0.000 1.032 13 K CA -0.110 56.187 56.287 0.018 0.000 1.048 13 K CB 0.541 33.063 32.500 0.037 0.000 0.842 13 K HN 0.086 nan 8.250 nan 0.000 0.526 14 C N 1.850 121.153 119.300 0.005 0.000 2.779 14 C HA 0.114 4.574 4.460 -0.000 0.000 0.334 14 C C 0.482 175.479 174.990 0.010 0.000 1.406 14 C CA -0.279 58.743 59.018 0.007 0.000 2.281 14 C CB -0.265 27.460 27.740 -0.025 0.000 2.437 14 C HN 0.380 nan 8.230 nan 0.000 0.748 15 K N -0.262 120.149 120.400 0.018 0.000 2.592 15 K HA 0.344 4.664 4.320 -0.000 0.000 0.265 15 K C -1.719 174.899 176.600 0.031 0.000 1.006 15 K CA -0.376 55.922 56.287 0.019 0.000 0.907 15 K CB 0.922 33.431 32.500 0.016 0.000 1.309 15 K HN 0.424 nan 8.250 nan 0.000 0.452 16 V N 5.867 125.798 119.914 0.028 0.000 2.485 16 V HA 0.155 4.275 4.120 -0.000 0.000 0.287 16 V C 0.164 176.288 176.094 0.049 0.000 1.022 16 V CA 0.186 62.510 62.300 0.041 0.000 1.067 16 V CB 0.352 32.192 31.823 0.028 0.000 0.967 16 V HN 0.545 nan 8.190 nan 0.000 0.479 17 I N 6.417 127.036 120.570 0.080 0.000 2.498 17 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 17 I C 0.439 176.640 176.117 0.139 0.000 1.032 17 I CA -0.455 60.892 61.300 0.078 0.000 1.073 17 I CB 2.115 40.137 38.000 0.036 0.000 1.251 17 I HN 0.676 nan 8.210 nan 0.000 0.426 18 R N 6.223 126.790 120.500 0.111 0.000 2.767 18 R HA 0.319 4.659 4.340 -0.000 0.000 0.377 18 R C -0.112 176.276 176.300 0.147 0.000 1.151 18 R CA -0.557 55.629 56.100 0.143 0.000 1.046 18 R CB 0.262 30.616 30.300 0.090 0.000 1.404 18 R HN 0.641 nan 8.270 nan 0.000 0.580 19 R N -0.226 120.348 120.500 0.123 0.000 2.861 19 R HA 0.008 4.348 4.340 -0.000 0.000 0.268 19 R C -0.513 175.941 176.300 0.256 0.000 1.027 19 R CA -0.035 56.132 56.100 0.111 0.000 1.163 19 R CB -0.155 30.114 30.300 -0.052 0.000 1.060 19 R HN 0.331 nan 8.270 nan 0.000 0.483 20 H N -0.241 118.854 119.070 0.042 0.000 2.971 20 H HA -0.186 4.370 4.556 -0.000 0.000 0.281 20 H C 1.331 176.706 175.328 0.079 0.000 1.131 20 H CA 1.746 57.833 56.048 0.065 0.000 1.166 20 H CB -1.576 28.244 29.762 0.097 0.000 1.311 20 H HN 1.090 nan 8.280 nan 0.000 0.349 21 G N -1.419 107.477 108.800 0.161 0.000 2.212 21 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.266 21 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.266 21 G C 1.086 176.056 174.900 0.117 0.000 0.978 21 G CA 0.740 45.904 45.100 0.106 0.000 0.632 21 G HN 0.655 nan 8.290 nan 0.000 0.537 22 R N -0.881 119.731 120.500 0.186 0.000 2.615 22 R HA 0.675 5.015 4.340 -0.000 0.000 0.178 22 R C -0.096 176.279 176.300 0.125 0.000 0.958 22 R CA 0.330 56.512 56.100 0.136 0.000 1.275 22 R CB 0.280 30.679 30.300 0.164 0.000 1.207 22 R HN 0.334 nan 8.270 nan 0.000 0.535 23 V N 0.406 120.345 119.914 0.043 0.000 2.697 23 V HA 0.313 4.433 4.120 -0.000 0.000 0.300 23 V C -1.493 174.573 176.094 -0.046 0.000 1.115 23 V CA -0.708 61.625 62.300 0.056 0.000 0.912 23 V CB 1.333 33.150 31.823 -0.010 0.000 1.024 23 V HN 0.578 nan 8.190 nan 0.000 0.431 24 Y N 2.897 123.197 120.300 -0.000 0.000 3.224 24 Y HA 0.897 5.447 4.550 0.000 0.000 0.301 24 Y C -0.069 175.830 175.900 -0.002 0.000 1.663 24 Y CA -1.059 57.038 58.100 -0.005 0.000 0.995 24 Y CB 1.632 40.083 38.460 -0.015 0.000 1.381 24 Y HN 0.370 nan 8.280 nan 0.000 0.643 25 V N 0.872 120.920 119.914 0.224 0.000 2.971 25 V HA 0.350 4.470 4.120 -0.000 0.000 0.281 25 V C -1.926 174.228 176.094 0.101 0.000 1.470 25 V CA -0.726 61.642 62.300 0.114 0.000 0.966 25 V CB 2.352 34.220 31.823 0.075 0.000 1.156 25 V HN 0.426 nan 8.190 nan 0.000 0.441 26 I N 4.375 124.985 120.570 0.066 0.000 2.542 26 I HA 0.460 4.630 4.170 -0.000 0.000 0.278 26 I C -0.032 176.117 176.117 0.055 0.000 1.069 26 I CA 0.157 61.489 61.300 0.054 0.000 1.100 26 I CB 1.383 39.398 38.000 0.025 0.000 1.204 26 I HN 0.661 nan 8.210 nan 0.000 0.470 27 C N 3.760 123.111 119.300 0.085 0.000 2.365 27 C HA 0.342 4.802 4.460 -0.000 0.000 0.374 27 C C 2.219 177.255 174.990 0.077 0.000 1.318 27 C CA -0.099 58.982 59.018 0.104 0.000 2.239 27 C CB 1.401 29.280 27.740 0.231 0.000 2.144 27 C HN 0.944 nan 8.230 nan 0.000 0.581 28 E N 1.187 121.432 120.200 0.074 0.000 2.015 28 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 28 E C 0.556 177.171 176.600 0.026 0.000 0.991 28 E CA 1.231 57.656 56.400 0.041 0.000 0.802 28 E CB -0.351 29.371 29.700 0.036 0.000 0.759 28 E HN 0.871 nan 8.360 nan 0.000 0.447 29 N N 0.797 119.509 118.700 0.021 0.000 2.503 29 N HA 0.046 4.786 4.740 -0.000 0.000 0.267 29 N C -1.574 173.904 175.510 -0.052 0.000 1.214 29 N CA -0.780 52.246 53.050 -0.040 0.000 0.959 29 N CB 0.935 39.357 38.487 -0.109 0.000 1.142 29 N HN -0.155 nan 8.380 nan 0.000 0.455 30 P HA -0.234 nan 4.420 nan 0.000 0.210 30 P C 0.605 177.870 177.300 -0.059 0.000 1.189 30 P CA 1.477 64.550 63.100 -0.044 0.000 0.920 30 P CB 0.030 31.705 31.700 -0.040 0.000 0.782 31 K N -0.702 119.628 120.400 -0.117 0.000 2.137 31 K HA -0.256 4.064 4.320 -0.000 0.000 0.216 31 K C 2.181 178.762 176.600 -0.031 0.000 1.052 31 K CA 2.265 58.483 56.287 -0.114 0.000 0.939 31 K CB -0.849 31.530 32.500 -0.203 0.000 0.724 31 K HN 0.465 nan 8.250 nan 0.000 0.465 32 H N -0.019 119.057 119.070 0.010 0.000 2.489 32 H HA -0.024 4.532 4.556 -0.000 0.000 0.293 32 H C 0.591 175.931 175.328 0.019 0.000 1.066 32 H CA 0.005 56.060 56.048 0.012 0.000 1.305 32 H CB 0.095 29.863 29.762 0.011 0.000 1.386 32 H HN 0.056 nan 8.280 nan 0.000 0.551 33 K N 1.694 122.171 120.400 0.128 0.000 2.524 33 K HA -0.055 4.265 4.320 -0.000 0.000 0.279 33 K C -0.307 176.347 176.600 0.089 0.000 0.993 33 K CA 0.524 56.872 56.287 0.102 0.000 1.030 33 K CB 0.464 33.009 32.500 0.076 0.000 0.891 33 K HN 0.269 nan 8.250 nan 0.000 0.488 34 Q N 1.970 121.827 119.800 0.096 0.000 3.093 34 Q HA 0.587 4.927 4.340 -0.000 0.000 0.330 34 Q C -1.301 174.685 176.000 -0.024 0.000 0.947 34 Q CA -1.178 54.649 55.803 0.039 0.000 0.801 34 Q CB 2.016 30.765 28.738 0.018 0.000 1.470 34 Q HN 0.472 nan 8.270 nan 0.000 0.498 35 R N 0.536 120.939 120.500 -0.161 0.000 3.971 35 R HA 0.022 4.362 4.340 -0.000 0.000 0.243 35 R C -1.747 174.386 176.300 -0.277 0.000 1.054 35 R CA -0.206 55.631 56.100 -0.439 0.000 1.243 35 R CB 1.072 30.989 30.300 -0.639 0.000 1.244 35 R HN 0.699 nan 8.270 nan 0.000 0.547 36 Q N 2.442 122.083 119.800 -0.265 0.000 2.736 36 Q HA 0.213 4.553 4.340 -0.000 0.000 0.234 36 Q C -0.266 175.657 176.000 -0.128 0.000 1.354 36 Q CA 0.329 56.042 55.803 -0.150 0.000 0.891 36 Q CB 0.424 29.095 28.738 -0.111 0.000 1.665 36 Q HN 0.648 nan 8.270 nan 0.000 0.563 37 G N 0.000 108.736 108.800 -0.106 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 45.055 45.100 -0.075 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925