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 3fin_1_9 DATA FIRST_RESID 2 DATA SEQUENCE KVRASVKRIC DKCKVIRRHG RVYVICENPK HKQRQ 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 0.000 176.605 176.600 0.009 0.000 0.988 2 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 2 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 3 V N -1.069 118.854 119.914 0.016 0.000 3.251 3 V HA 0.523 4.643 4.120 -0.000 0.000 0.302 3 V C -1.091 175.016 176.094 0.023 0.000 1.763 3 V CA -0.448 61.864 62.300 0.020 0.000 0.977 3 V CB 2.115 33.956 31.823 0.030 0.000 1.055 3 V HN 0.170 nan 8.190 nan 0.000 0.486 4 R N -0.465 120.049 120.500 0.023 0.000 2.110 4 R HA 0.577 4.917 4.340 -0.000 0.000 0.136 4 R C -0.420 175.892 176.300 0.020 0.000 0.787 4 R CA 0.874 56.988 56.100 0.023 0.000 1.827 4 R CB 1.022 31.332 30.300 0.017 0.000 1.418 4 R HN 1.596 nan 8.270 nan 0.000 0.467 5 A N 0.015 122.845 122.820 0.016 0.000 2.597 5 A HA 0.448 4.768 4.320 -0.000 0.000 0.292 5 A C -0.614 176.975 177.584 0.010 0.000 1.057 5 A CA 0.297 52.342 52.037 0.013 0.000 0.674 5 A CB 1.276 20.282 19.000 0.010 0.000 1.278 5 A HN 0.233 nan 8.150 nan 0.000 0.416 6 S N -0.655 115.051 115.700 0.009 0.000 3.275 6 S HA -0.070 4.400 4.470 -0.000 0.000 0.385 6 S C -0.269 174.334 174.600 0.005 0.000 0.887 6 S CA 0.690 58.893 58.200 0.006 0.000 1.346 6 S CB -1.428 61.774 63.200 0.003 0.000 0.955 6 S HN 1.868 nan 8.310 nan 0.000 0.587 7 V N 4.872 124.791 119.914 0.008 0.000 2.769 7 V HA 0.585 4.705 4.120 -0.000 0.000 0.312 7 V C 0.589 176.687 176.094 0.008 0.000 1.061 7 V CA -0.801 61.504 62.300 0.008 0.000 0.931 7 V CB 2.168 34.000 31.823 0.015 0.000 1.010 7 V HN 0.547 nan 8.190 nan 0.000 0.433 8 K N 1.398 121.803 120.400 0.007 0.000 2.402 8 K HA 0.397 4.717 4.320 -0.000 0.000 0.204 8 K C 0.260 176.867 176.600 0.013 0.000 1.056 8 K CA -0.254 56.038 56.287 0.008 0.000 1.069 8 K CB 0.268 32.771 32.500 0.005 0.000 0.888 8 K HN 0.566 nan 8.250 nan 0.000 0.546 9 R N 1.499 122.010 120.500 0.018 0.000 2.585 9 R HA -0.127 4.213 4.340 -0.000 0.000 0.320 9 R C 0.242 176.564 176.300 0.038 0.000 0.994 9 R CA -0.189 55.929 56.100 0.030 0.000 0.637 9 R CB -1.581 28.735 30.300 0.026 0.000 1.778 9 R HN 0.032 nan 8.270 nan 0.000 0.434 10 I N 0.329 120.918 120.570 0.032 0.000 3.107 10 I HA -0.421 3.749 4.170 -0.000 0.000 0.193 10 I C 1.839 178.011 176.117 0.090 0.000 0.855 10 I CA 2.511 63.825 61.300 0.023 0.000 1.147 10 I CB -1.897 36.078 38.000 -0.042 0.000 0.875 10 I HN 0.768 nan 8.210 nan 0.000 0.338 11 C N 0.037 119.451 119.300 0.190 0.000 2.401 11 C HA 0.423 4.883 4.460 -0.000 0.000 0.356 11 C C 1.770 176.810 174.990 0.083 0.000 1.192 11 C CA -0.931 58.179 59.018 0.153 0.000 2.028 11 C CB 1.834 29.692 27.740 0.196 0.000 2.344 11 C HN 0.513 nan 8.230 nan 0.000 0.525 12 D N 0.610 121.039 120.400 0.048 0.000 2.149 12 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 12 D C 1.892 178.205 176.300 0.021 0.000 0.990 12 D CA 1.540 55.557 54.000 0.028 0.000 0.839 12 D CB -0.129 40.681 40.800 0.017 0.000 0.948 12 D HN 0.684 nan 8.370 nan 0.000 0.460 13 K N 0.386 120.792 120.400 0.011 0.000 2.113 13 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 13 K C 1.192 177.801 176.600 0.014 0.000 1.047 13 K CA 0.550 56.833 56.287 -0.008 0.000 0.928 13 K CB -0.250 32.217 32.500 -0.055 0.000 0.716 13 K HN 0.119 nan 8.250 nan 0.000 0.446 14 C N 3.476 122.804 119.300 0.047 0.000 3.155 14 C HA 0.112 4.572 4.460 -0.000 0.000 0.476 14 C C 0.331 175.349 174.990 0.046 0.000 1.027 14 C CA -0.612 58.448 59.018 0.071 0.000 1.093 14 C CB -2.013 25.798 27.740 0.118 0.000 1.497 14 C HN 0.219 nan 8.230 nan 0.000 0.586 15 K N 0.987 121.405 120.400 0.030 0.000 2.218 15 K HA 0.308 4.628 4.320 -0.000 0.000 0.276 15 K C -0.154 176.451 176.600 0.008 0.000 1.022 15 K CA -0.343 55.953 56.287 0.014 0.000 0.946 15 K CB 1.049 33.552 32.500 0.005 0.000 1.000 15 K HN 0.233 nan 8.250 nan 0.000 0.468 16 V N 5.567 125.477 119.914 -0.005 0.000 2.390 16 V HA 0.036 4.156 4.120 -0.000 0.000 0.260 16 V C 0.349 176.401 176.094 -0.069 0.000 1.043 16 V CA 0.051 62.337 62.300 -0.025 0.000 1.047 16 V CB -0.704 31.105 31.823 -0.023 0.000 1.066 16 V HN 0.544 nan 8.190 nan 0.000 0.481 17 I N 6.475 126.979 120.570 -0.111 0.000 2.281 17 I HA 0.371 4.541 4.170 -0.000 0.000 0.293 17 I C 0.482 176.340 176.117 -0.432 0.000 1.085 17 I CA -0.148 61.017 61.300 -0.225 0.000 1.257 17 I CB 0.104 37.987 38.000 -0.195 0.000 1.430 17 I HN 0.524 nan 8.210 nan 0.000 0.489 18 R N 6.736 127.063 120.500 -0.288 0.000 2.275 18 R HA 0.599 4.939 4.340 -0.000 0.000 0.326 18 R C -0.328 175.848 176.300 -0.207 0.000 0.973 18 R CA -0.657 55.288 56.100 -0.258 0.000 0.854 18 R CB 1.789 32.010 30.300 -0.130 0.000 1.156 18 R HN 0.596 nan 8.270 nan 0.000 0.487 19 R N 0.435 120.796 120.500 -0.233 0.000 3.018 19 R HA 0.201 4.541 4.340 -0.000 0.000 0.243 19 R C 0.487 176.834 176.300 0.079 0.000 1.315 19 R CA -0.630 55.433 56.100 -0.062 0.000 1.039 19 R CB 0.650 30.930 30.300 -0.034 0.000 1.315 19 R HN 0.667 nan 8.270 nan 0.000 0.492 20 H N -0.969 118.109 119.070 0.013 0.000 1.452 20 H HA -0.327 4.229 4.556 -0.000 0.000 0.090 20 H C 0.899 176.240 175.328 0.022 0.000 1.246 20 H CA 3.463 59.531 56.048 0.033 0.000 1.901 20 H CB -1.145 28.659 29.762 0.071 0.000 2.257 20 H HN 0.708 nan 8.280 nan 0.000 0.961 21 G N -0.564 108.317 108.800 0.133 0.000 2.535 21 G HA2 0.118 4.078 3.960 -0.000 0.000 0.191 21 G HA3 0.118 4.078 3.960 -0.000 0.000 0.191 21 G C -0.471 174.482 174.900 0.087 0.000 1.242 21 G CA 0.159 45.284 45.100 0.042 0.000 0.797 21 G HN 0.670 nan 8.290 nan 0.000 0.863 22 R N 1.033 121.635 120.500 0.171 0.000 2.442 22 R HA 0.433 4.773 4.340 -0.000 0.000 0.291 22 R C -0.651 175.717 176.300 0.113 0.000 1.069 22 R CA -0.372 55.842 56.100 0.191 0.000 1.022 22 R CB 1.490 31.987 30.300 0.328 0.000 0.976 22 R HN -0.086 nan 8.270 nan 0.000 0.443 23 V N 4.283 124.245 119.914 0.081 0.000 2.112 23 V HA 0.070 4.190 4.120 -0.000 0.000 0.271 23 V C -0.652 175.470 176.094 0.047 0.000 1.465 23 V CA -0.762 61.538 62.300 0.000 0.000 1.419 23 V CB -1.485 30.341 31.823 0.005 0.000 1.409 23 V HN 0.686 nan 8.190 nan 0.000 0.495 24 Y N 1.357 121.670 120.300 0.022 0.000 2.595 24 Y HA 0.685 5.235 4.550 -0.000 0.000 0.347 24 Y C -0.090 175.821 175.900 0.020 0.000 1.025 24 Y CA -1.349 56.763 58.100 0.020 0.000 1.295 24 Y CB 0.788 39.259 38.460 0.019 0.000 1.147 24 Y HN 0.194 nan 8.280 nan 0.000 0.515 25 V N 7.056 127.029 119.914 0.099 0.000 2.583 25 V HA 0.600 4.720 4.120 -0.000 0.000 0.287 25 V C -0.459 175.700 176.094 0.108 0.000 1.051 25 V CA -0.542 61.794 62.300 0.059 0.000 1.010 25 V CB 0.507 32.352 31.823 0.037 0.000 0.988 25 V HN 0.873 nan 8.190 nan 0.000 0.478 26 I N 6.058 126.684 120.570 0.094 0.000 2.842 26 I HA 0.371 4.541 4.170 -0.000 0.000 0.297 26 I C 0.216 176.378 176.117 0.075 0.000 1.380 26 I CA -0.688 60.675 61.300 0.105 0.000 1.018 26 I CB 1.859 39.939 38.000 0.134 0.000 1.311 26 I HN 0.955 nan 8.210 nan 0.000 0.439 27 C N 1.387 120.732 119.300 0.075 0.000 2.372 27 C HA 0.388 4.848 4.460 -0.000 0.000 0.352 27 C C 1.784 176.776 174.990 0.004 0.000 2.624 27 C CA -0.088 58.945 59.018 0.026 0.000 1.817 27 C CB 0.654 28.388 27.740 -0.010 0.000 2.051 27 C HN 1.017 nan 8.230 nan 0.000 0.412 28 E N 0.470 120.645 120.200 -0.042 0.000 2.216 28 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 28 E C 0.260 176.831 176.600 -0.048 0.000 0.988 28 E CA 0.234 56.610 56.400 -0.040 0.000 0.834 28 E CB -0.149 29.518 29.700 -0.055 0.000 0.772 28 E HN 0.545 nan 8.360 nan 0.000 0.479 29 N N 1.222 119.859 118.700 -0.104 0.000 2.420 29 N HA 0.029 4.769 4.740 -0.000 0.000 0.262 29 N C -2.146 173.397 175.510 0.054 0.000 1.144 29 N CA -1.301 51.699 53.050 -0.083 0.000 0.952 29 N CB 1.466 39.734 38.487 -0.366 0.000 1.081 29 N HN 0.012 nan 8.380 nan 0.000 0.480 30 P HA -0.009 nan 4.420 nan 0.000 0.239 30 P C 0.492 177.844 177.300 0.086 0.000 1.184 30 P CA 1.019 64.155 63.100 0.059 0.000 0.760 30 P CB 0.388 32.107 31.700 0.033 0.000 0.884 31 K N -1.785 118.710 120.400 0.159 0.000 2.308 31 K HA 0.058 4.378 4.320 -0.000 0.000 0.197 31 K C 0.577 177.260 176.600 0.139 0.000 1.049 31 K CA 0.630 57.007 56.287 0.150 0.000 0.991 31 K CB -0.069 32.540 32.500 0.181 0.000 0.836 31 K HN 0.286 nan 8.250 nan 0.000 0.500 32 H N 1.694 120.772 119.070 0.014 0.000 2.568 32 H HA 0.088 4.644 4.556 -0.000 0.000 0.302 32 H C -0.508 174.836 175.328 0.026 0.000 1.065 32 H CA -0.111 55.948 56.048 0.017 0.000 1.140 32 H CB -0.283 29.488 29.762 0.016 0.000 1.474 32 H HN 0.100 nan 8.280 nan 0.000 0.545 33 K N 0.231 120.708 120.400 0.128 0.000 2.182 33 K HA 0.576 4.896 4.320 -0.000 0.000 0.262 33 K C -0.838 175.804 176.600 0.071 0.000 0.957 33 K CA -0.928 55.416 56.287 0.096 0.000 0.842 33 K CB 1.950 34.495 32.500 0.075 0.000 1.099 33 K HN -0.046 nan 8.250 nan 0.000 0.438 34 Q N 1.407 121.262 119.800 0.091 0.000 2.553 34 Q HA 0.549 4.889 4.340 -0.000 0.000 0.293 34 Q C -1.499 174.581 176.000 0.133 0.000 1.038 34 Q CA -0.985 54.867 55.803 0.082 0.000 0.777 34 Q CB 2.585 31.366 28.738 0.071 0.000 1.487 34 Q HN 0.617 nan 8.270 nan 0.000 0.426 35 R N 0.394 120.960 120.500 0.111 0.000 2.585 35 R HA 0.238 4.578 4.340 -0.000 0.000 0.288 35 R C -1.163 175.207 176.300 0.117 0.000 1.194 35 R CA -0.528 55.673 56.100 0.168 0.000 1.006 35 R CB 1.813 32.121 30.300 0.013 0.000 1.229 35 R HN 0.606 nan 8.270 nan 0.000 0.412 36 Q N 0.000 119.880 119.800 0.134 0.000 0.000 36 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 36 Q CA 0.000 55.853 55.803 0.084 0.000 0.000 36 Q CB 0.000 28.779 28.738 0.069 0.000 0.000 36 Q HN 0.000 nan 8.270 nan 0.000 0.000