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 3jyv_1_N DATA FIRST_RESID 5 DATA SEQUENCE NVWFSHPRRF GKGSRQCRVC SSHTGLVRKY DLNICRQCFR EKANDIGFHK 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.551 175.510 0.068 0.000 1.280 5 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 5 N CB 0.000 38.403 38.487 -0.140 0.000 1.341 6 V N -0.270 119.696 119.914 0.086 0.000 2.490 6 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 6 V C 1.075 177.353 176.094 0.308 0.000 1.061 6 V CA 1.657 64.061 62.300 0.173 0.000 1.064 6 V CB -0.598 31.338 31.823 0.188 0.000 0.670 6 V HN 0.616 nan 8.190 nan 0.000 0.461 7 W N -1.057 120.287 121.300 0.073 0.000 2.611 7 W HA 0.066 4.726 4.660 0.000 0.000 0.251 7 W C 0.948 177.549 176.519 0.136 0.000 1.265 7 W CA -0.799 56.593 57.345 0.079 0.000 1.295 7 W CB -0.914 28.588 29.460 0.070 0.000 1.129 7 W HN 0.176 nan 8.180 nan 0.000 0.630 8 F N 1.059 121.132 119.950 0.205 0.000 2.467 8 F HA 0.119 4.646 4.527 -0.000 0.000 0.362 8 F C 1.434 177.295 175.800 0.102 0.000 1.090 8 F CA -0.353 57.725 58.000 0.129 0.000 1.202 8 F CB 0.992 40.047 39.000 0.091 0.000 1.113 8 F HN -0.335 nan 8.300 nan 0.000 0.541 9 S N 3.310 118.734 115.700 -0.460 0.000 2.561 9 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 9 S C 0.025 174.401 174.600 -0.373 0.000 0.977 9 S CA 0.479 58.485 58.200 -0.324 0.000 0.926 9 S CB -0.647 62.420 63.200 -0.222 0.000 0.769 9 S HN 0.635 nan 8.310 nan 0.000 0.533 10 H N 2.528 121.088 119.070 -0.850 0.000 2.697 10 H HA 0.390 4.946 4.556 -0.000 0.000 0.270 10 H C -2.603 172.618 175.328 -0.179 0.000 1.188 10 H CA -2.468 53.303 56.048 -0.461 0.000 1.322 10 H CB 0.476 29.989 29.762 -0.415 0.000 1.405 10 H HN 0.056 nan 8.280 nan 0.000 0.502 11 P HA 0.130 nan 4.420 nan 0.000 0.277 11 P C 0.824 177.835 177.300 -0.482 0.000 1.271 11 P CA -0.522 62.416 63.100 -0.270 0.000 0.795 11 P CB 1.869 33.473 31.700 -0.160 0.000 1.101 12 R N -0.205 120.135 120.500 -0.267 0.000 2.057 12 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 12 R C 1.105 177.327 176.300 -0.129 0.000 1.136 12 R CA 1.065 57.045 56.100 -0.201 0.000 0.952 12 R CB 0.140 30.389 30.300 -0.085 0.000 0.848 12 R HN 0.458 nan 8.270 nan 0.000 0.430 13 R N -0.884 119.553 120.500 -0.106 0.000 2.843 13 R HA 0.155 4.495 4.340 -0.000 0.000 0.232 13 R C 1.284 177.536 176.300 -0.079 0.000 1.305 13 R CA -0.339 55.730 56.100 -0.051 0.000 1.096 13 R CB 0.025 30.290 30.300 -0.058 0.000 1.455 13 R HN 0.143 nan 8.270 nan 0.000 0.520 14 F N -0.633 119.303 119.950 -0.024 0.000 2.149 14 F HA 0.283 4.810 4.527 -0.000 0.000 0.294 14 F C 0.764 176.552 175.800 -0.021 0.000 1.095 14 F CA 0.591 58.579 58.000 -0.020 0.000 1.276 14 F CB -0.045 38.949 39.000 -0.010 0.000 1.023 14 F HN 0.420 nan 8.300 nan 0.000 0.480 15 G N 1.131 108.872 108.800 -1.766 0.000 3.164 15 G HA2 0.337 4.297 3.960 -0.000 0.000 0.312 15 G HA3 0.337 4.297 3.960 -0.000 0.000 0.312 15 G C 0.030 174.561 174.900 -0.615 0.000 1.530 15 G CA -0.531 43.785 45.100 -1.307 0.000 1.079 15 G HN 0.226 nan 8.290 nan 0.000 0.527 16 K N 0.825 121.030 120.400 -0.324 0.000 2.988 16 K HA -0.287 4.033 4.320 -0.000 0.000 0.275 16 K C 1.523 178.065 176.600 -0.096 0.000 0.706 16 K CA 2.135 58.339 56.287 -0.137 0.000 1.177 16 K CB -0.816 31.628 32.500 -0.094 0.000 0.936 16 K HN 0.698 nan 8.250 nan 0.000 0.672 17 G N 1.237 109.986 108.800 -0.086 0.000 2.428 17 G HA2 0.235 4.195 3.960 -0.000 0.000 0.293 17 G HA3 0.235 4.195 3.960 -0.000 0.000 0.293 17 G C 0.501 175.379 174.900 -0.038 0.000 1.059 17 G CA 0.313 45.394 45.100 -0.032 0.000 1.194 17 G HN 0.483 nan 8.290 nan 0.000 0.435 18 S N 3.351 119.045 115.700 -0.011 0.000 3.164 18 S HA 0.521 4.991 4.470 -0.000 0.000 0.198 18 S C 0.576 175.195 174.600 0.033 0.000 1.108 18 S CA -0.595 57.602 58.200 -0.006 0.000 1.501 18 S CB 0.690 63.888 63.200 -0.003 0.000 0.788 18 S HN 0.529 nan 8.310 nan 0.000 0.552 19 R N 0.313 120.846 120.500 0.054 0.000 2.711 19 R HA 0.654 4.994 4.340 -0.000 0.000 0.284 19 R C -0.788 175.587 176.300 0.125 0.000 0.968 19 R CA -0.724 55.419 56.100 0.072 0.000 0.924 19 R CB 1.419 31.747 30.300 0.047 0.000 1.162 19 R HN 0.537 nan 8.270 nan 0.000 0.465 20 Q N 0.346 120.251 119.800 0.175 0.000 2.553 20 Q HA 0.293 4.633 4.340 -0.000 0.000 0.293 20 Q C -0.868 175.273 176.000 0.234 0.000 1.038 20 Q CA -0.652 55.300 55.803 0.249 0.000 0.777 20 Q CB 2.390 31.385 28.738 0.428 0.000 1.487 20 Q HN 0.644 nan 8.270 nan 0.000 0.426 21 C N 0.764 120.209 119.300 0.242 0.000 2.500 21 C HA 0.322 4.782 4.460 -0.000 0.000 0.367 21 C C 2.037 177.216 174.990 0.316 0.000 1.283 21 C CA -0.108 59.032 59.018 0.203 0.000 2.456 21 C CB 0.508 28.337 27.740 0.149 0.000 2.457 21 C HN 0.833 nan 8.230 nan 0.000 0.632 22 R N 1.824 122.448 120.500 0.206 0.000 2.075 22 R HA 0.009 4.349 4.340 -0.000 0.000 0.220 22 R C 1.623 178.083 176.300 0.267 0.000 1.118 22 R CA 1.973 58.200 56.100 0.212 0.000 0.986 22 R CB -0.701 29.629 30.300 0.050 0.000 0.884 22 R HN 0.731 nan 8.270 nan 0.000 0.439 23 V N 1.121 121.137 119.914 0.169 0.000 2.221 23 V HA -0.160 3.960 4.120 -0.000 0.000 0.242 23 V C 2.053 178.224 176.094 0.128 0.000 1.041 23 V CA 1.403 63.781 62.300 0.129 0.000 0.995 23 V CB -0.601 31.275 31.823 0.089 0.000 0.635 23 V HN 0.376 nan 8.190 nan 0.000 0.448 24 C N 0.482 119.848 119.300 0.110 0.000 2.517 24 C HA 0.357 4.817 4.460 -0.000 0.000 0.357 24 C C 2.639 177.689 174.990 0.100 0.000 1.485 24 C CA 0.237 59.303 59.018 0.081 0.000 2.148 24 C CB 1.288 29.062 27.740 0.057 0.000 2.019 24 C HN 0.675 nan 8.230 nan 0.000 0.576 25 S N 1.026 116.748 115.700 0.037 0.000 2.470 25 S HA 0.035 4.505 4.470 -0.000 0.000 0.225 25 S C 0.722 175.369 174.600 0.079 0.000 1.006 25 S CA 0.254 58.453 58.200 -0.002 0.000 0.934 25 S CB -0.559 62.590 63.200 -0.085 0.000 0.778 25 S HN 0.733 nan 8.310 nan 0.000 0.517 26 S N 2.243 117.997 115.700 0.089 0.000 2.542 26 S HA 0.053 4.523 4.470 -0.000 0.000 0.287 26 S C 0.947 175.610 174.600 0.105 0.000 1.315 26 S CA 0.688 58.945 58.200 0.095 0.000 1.037 26 S CB 0.134 63.331 63.200 -0.005 0.000 0.822 26 S HN 0.917 nan 8.310 nan 0.000 0.513 27 H N -1.560 117.526 119.070 0.028 0.000 3.067 27 H HA 0.287 4.843 4.556 -0.000 0.000 0.241 27 H C 0.816 176.157 175.328 0.021 0.000 0.961 27 H CA 0.147 56.211 56.048 0.028 0.000 1.123 27 H CB -0.212 29.558 29.762 0.014 0.000 1.448 27 H HN 0.489 nan 8.280 nan 0.000 0.457 28 T N 1.616 115.811 114.554 -0.599 0.000 3.474 28 T HA 0.373 4.723 4.350 -0.000 0.000 0.270 28 T C 0.644 175.260 174.700 -0.140 0.000 1.079 28 T CA 0.668 62.536 62.100 -0.388 0.000 1.110 28 T CB -1.403 67.151 68.868 -0.524 0.000 1.087 28 T HN 0.990 nan 8.240 nan 0.000 0.784 29 G N 4.739 113.510 108.800 -0.049 0.000 2.815 29 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.234 29 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.234 29 G C -0.102 174.774 174.900 -0.039 0.000 0.971 29 G CA -0.065 45.017 45.100 -0.031 0.000 1.124 29 G HN 0.699 nan 8.290 nan 0.000 0.435 30 L N 0.790 121.997 121.223 -0.027 0.000 2.664 30 L HA 0.825 5.165 4.340 -0.000 0.000 0.166 30 L C 1.005 177.836 176.870 -0.065 0.000 1.824 30 L CA -0.539 54.283 54.840 -0.028 0.000 3.021 30 L CB 0.273 42.334 42.059 0.003 0.000 2.992 30 L HN 0.570 nan 8.230 nan 0.000 0.755 31 V N -2.214 117.663 119.914 -0.063 0.000 2.969 31 V HA 0.383 4.503 4.120 -0.000 0.000 0.304 31 V C 0.124 176.175 176.094 -0.073 0.000 1.192 31 V CA -0.858 61.380 62.300 -0.104 0.000 0.962 31 V CB 1.700 33.419 31.823 -0.173 0.000 1.045 31 V HN 0.465 nan 8.190 nan 0.000 0.428 32 R N 1.657 122.108 120.500 -0.082 0.000 2.075 32 R HA -0.028 4.312 4.340 -0.000 0.000 0.226 32 R C 1.946 178.172 176.300 -0.123 0.000 1.114 32 R CA 1.464 57.516 56.100 -0.079 0.000 0.972 32 R CB -0.067 30.197 30.300 -0.061 0.000 0.869 32 R HN 0.886 nan 8.270 nan 0.000 0.437 33 K N -0.301 120.014 120.400 -0.142 0.000 2.097 33 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 33 K C -0.048 176.255 176.600 -0.494 0.000 1.050 33 K CA 1.223 57.352 56.287 -0.264 0.000 0.938 33 K CB -0.027 32.359 32.500 -0.190 0.000 0.718 33 K HN 0.080 nan 8.250 nan 0.000 0.442 34 Y N 0.727 120.914 120.300 -0.188 0.000 2.329 34 Y HA 0.136 4.686 4.550 -0.000 0.000 0.328 34 Y C -0.219 175.621 175.900 -0.100 0.000 0.992 34 Y CA -1.254 56.762 58.100 -0.140 0.000 1.151 34 Y CB 2.016 40.410 38.460 -0.109 0.000 1.150 34 Y HN -0.033 nan 8.280 nan 0.000 0.450 35 D N 1.723 122.115 120.400 -0.013 0.000 2.363 35 D HA 0.038 4.678 4.640 -0.000 0.000 0.220 35 D C 0.101 176.421 176.300 0.033 0.000 0.994 35 D CA 0.807 54.799 54.000 -0.013 0.000 0.890 35 D CB 0.298 41.062 40.800 -0.061 0.000 0.906 35 D HN 0.352 nan 8.370 nan 0.000 0.530 36 L N 0.173 121.446 121.223 0.083 0.000 2.642 36 L HA 0.327 4.667 4.340 -0.000 0.000 0.229 36 L C 0.168 177.092 176.870 0.091 0.000 1.179 36 L CA -0.629 54.266 54.840 0.091 0.000 0.834 36 L CB 0.211 42.333 42.059 0.105 0.000 1.515 36 L HN -0.024 nan 8.230 nan 0.000 0.512 37 N N -1.026 117.725 118.700 0.085 0.000 4.209 37 N HA -0.140 4.600 4.740 -0.000 0.000 0.323 37 N C 0.268 175.816 175.510 0.063 0.000 2.207 37 N CA 0.319 53.416 53.050 0.079 0.000 2.853 37 N CB -0.601 37.942 38.487 0.094 0.000 0.331 37 N HN 0.582 nan 8.380 nan 0.000 0.643 38 I N 0.111 120.714 120.570 0.055 0.000 2.127 38 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 38 I C 1.768 177.888 176.117 0.006 0.000 1.075 38 I CA 2.451 63.773 61.300 0.037 0.000 1.334 38 I CB -0.189 37.828 38.000 0.028 0.000 1.040 38 I HN 0.893 nan 8.210 nan 0.000 0.405 39 C N -3.059 116.243 119.300 0.003 0.000 3.577 39 C HA 0.311 4.771 4.460 -0.000 0.000 0.100 39 C C 2.013 177.004 174.990 0.001 0.000 2.781 39 C CA -0.672 58.331 59.018 -0.025 0.000 0.955 39 C CB 0.271 27.973 27.740 -0.063 0.000 2.058 39 C HN 0.090 nan 8.230 nan 0.000 0.555 40 R N 1.357 121.869 120.500 0.021 0.000 2.161 40 R HA 0.089 4.429 4.340 -0.000 0.000 0.213 40 R C 2.157 178.535 176.300 0.130 0.000 1.055 40 R CA 1.039 57.185 56.100 0.078 0.000 0.996 40 R CB -0.624 29.725 30.300 0.082 0.000 0.901 40 R HN 0.728 nan 8.270 nan 0.000 0.456 41 Q N -0.415 119.433 119.800 0.080 0.000 2.020 41 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 41 Q C 1.804 177.855 176.000 0.086 0.000 0.982 41 Q CA 1.579 57.425 55.803 0.072 0.000 0.838 41 Q CB -0.090 28.672 28.738 0.040 0.000 0.899 41 Q HN 0.281 nan 8.270 nan 0.000 0.423 42 C N 0.653 120.006 119.300 0.089 0.000 2.551 42 C HA 0.043 4.503 4.460 -0.000 0.000 0.284 42 C C 1.936 176.998 174.990 0.120 0.000 1.329 42 C CA -0.645 58.421 59.018 0.079 0.000 1.683 42 C CB -1.738 26.040 27.740 0.062 0.000 1.730 42 C HN 0.399 nan 8.230 nan 0.000 0.591 43 F N 2.438 122.380 119.950 -0.014 0.000 2.128 43 F HA -0.000 4.527 4.527 -0.000 0.000 0.295 43 F C 2.288 178.091 175.800 0.006 0.000 1.100 43 F CA 1.502 59.486 58.000 -0.028 0.000 1.260 43 F CB -0.244 38.754 39.000 -0.005 0.000 1.009 43 F HN -0.014 nan 8.300 nan 0.000 0.476 44 R N 0.677 121.122 120.500 -0.093 0.000 2.161 44 R HA 0.014 4.354 4.340 -0.000 0.000 0.213 44 R C 2.138 178.386 176.300 -0.087 0.000 1.055 44 R CA 1.054 57.060 56.100 -0.156 0.000 0.996 44 R CB -0.484 29.776 30.300 -0.066 0.000 0.901 44 R HN 0.386 nan 8.270 nan 0.000 0.456 45 E N 0.212 120.391 120.200 -0.035 0.000 2.047 45 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 45 E C 1.169 177.749 176.600 -0.034 0.000 0.987 45 E CA 1.126 57.512 56.400 -0.023 0.000 0.799 45 E CB 0.015 29.715 29.700 0.001 0.000 0.752 45 E HN 0.199 nan 8.360 nan 0.000 0.449 46 K N 0.102 120.476 120.400 -0.044 0.000 2.487 46 K HA 0.129 4.449 4.320 -0.000 0.000 0.192 46 K C 1.521 178.068 176.600 -0.089 0.000 1.027 46 K CA 0.287 56.540 56.287 -0.057 0.000 1.054 46 K CB 0.478 32.943 32.500 -0.058 0.000 0.824 46 K HN 0.036 nan 8.250 nan 0.000 0.510 47 A N 1.338 124.098 122.820 -0.101 0.000 1.903 47 A HA -0.066 4.254 4.320 -0.000 0.000 0.213 47 A C 1.590 179.164 177.584 -0.017 0.000 1.185 47 A CA 0.896 52.908 52.037 -0.042 0.000 0.628 47 A CB -0.102 18.888 19.000 -0.016 0.000 0.830 47 A HN 0.174 nan 8.150 nan 0.000 0.446 48 N N 0.939 119.616 118.700 -0.038 0.000 2.396 48 N HA -0.084 4.656 4.740 -0.000 0.000 0.180 48 N C 0.775 176.273 175.510 -0.020 0.000 1.028 48 N CA 1.161 54.193 53.050 -0.031 0.000 0.893 48 N CB -0.285 38.182 38.487 -0.034 0.000 0.967 48 N HN 0.436 nan 8.380 nan 0.000 0.440 49 D N 0.479 120.868 120.400 -0.019 0.000 2.088 49 D HA 0.035 4.675 4.640 -0.000 0.000 0.196 49 D C 0.683 176.980 176.300 -0.004 0.000 0.983 49 D CA 0.971 54.964 54.000 -0.011 0.000 0.846 49 D CB 0.562 41.354 40.800 -0.013 0.000 0.992 49 D HN 0.193 nan 8.370 nan 0.000 0.448 50 I N -1.435 119.134 120.570 -0.002 0.000 2.685 50 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 50 I C -0.125 176.006 176.117 0.023 0.000 1.292 50 I CA 0.042 61.349 61.300 0.011 0.000 1.050 50 I CB 1.115 39.123 38.000 0.014 0.000 1.301 50 I HN 0.417 nan 8.210 nan 0.000 0.425 51 G N 5.174 114.002 108.800 0.047 0.000 2.642 51 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.231 51 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.231 51 G C -1.259 173.740 174.900 0.164 0.000 1.338 51 G CA 0.308 45.459 45.100 0.086 0.000 0.883 51 G HN 1.146 nan 8.290 nan 0.000 0.570 52 F N -0.695 119.247 119.950 -0.013 0.000 2.779 52 F HA 0.787 5.314 4.527 -0.000 0.000 0.316 52 F C -0.573 175.284 175.800 0.094 0.000 1.164 52 F CA -0.184 57.802 58.000 -0.023 0.000 0.924 52 F CB 1.808 40.780 39.000 -0.046 0.000 1.348 52 F HN 1.113 nan 8.300 nan 0.000 0.467 53 H N 1.396 119.817 119.070 -1.082 0.000 3.079 53 H HA 0.323 4.879 4.556 -0.000 0.000 0.356 53 H C -0.874 173.974 175.328 -0.801 0.000 1.221 53 H CA -0.776 54.950 56.048 -0.537 0.000 1.185 53 H CB 1.714 31.427 29.762 -0.083 0.000 1.882 53 H HN 0.784 nan 8.280 nan 0.000 0.543 54 K N 0.000 120.254 120.400 -0.244 0.000 0.000 54 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 54 K CA 0.000 56.324 56.287 0.062 0.000 0.000 54 K CB 0.000 32.548 32.500 0.080 0.000 0.000 54 K HN 0.000 nan 8.250 nan 0.000 0.000