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 2ds8_1_A DATA FIRST_RESID 9 DATA SEQUENCE GKLLYCSFCG KSQHEVRKLI AGPSVYICDE CVDLCNDIIR EEI 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.994 3.960 0.056 0.000 0.244 9 G C 0.000 174.901 174.900 0.002 0.000 0.946 9 G CA 0.000 45.102 45.100 0.004 0.000 0.502 10 K N -0.017 120.376 120.400 -0.012 0.000 2.118 10 K HA 0.770 5.124 4.320 0.056 0.000 0.267 10 K C 0.188 176.750 176.600 -0.064 0.000 0.991 10 K CA -0.855 55.424 56.287 -0.013 0.000 0.916 10 K CB 1.923 34.424 32.500 0.002 0.000 1.041 10 K HN 0.250 nan 8.250 nan 0.000 0.455 11 L N 2.683 123.872 121.223 -0.056 0.000 2.433 11 L HA 0.283 4.656 4.340 0.056 0.000 0.275 11 L C -0.180 176.503 176.870 -0.312 0.000 1.128 11 L CA -0.305 54.420 54.840 -0.192 0.000 0.875 11 L CB 0.012 41.995 42.059 -0.128 0.000 1.171 11 L HN 0.499 nan 8.230 nan 0.000 0.463 12 L N 4.516 125.441 121.223 -0.498 0.000 2.325 12 L HA 0.502 4.876 4.340 0.056 0.000 0.278 12 L C -0.973 175.509 176.870 -0.646 0.000 1.023 12 L CA -0.714 53.806 54.840 -0.533 0.000 0.811 12 L CB 1.423 43.072 42.059 -0.683 0.000 1.249 12 L HN 0.355 nan 8.230 nan 0.000 0.431 13 Y N 0.214 120.357 120.300 -0.262 0.000 2.536 13 Y HA 0.330 4.912 4.550 0.053 0.000 0.347 13 Y C 0.157 176.051 175.900 -0.009 0.000 1.000 13 Y CA -0.850 57.188 58.100 -0.104 0.000 1.051 13 Y CB 1.540 39.984 38.460 -0.026 0.000 1.259 13 Y HN 0.516 nan 8.280 nan 0.000 0.468 14 C N 1.482 120.912 119.300 0.217 0.000 2.648 14 C HA 0.130 4.624 4.460 0.056 0.000 0.419 14 C C 1.480 176.630 174.990 0.268 0.000 1.352 14 C CA 0.314 59.487 59.018 0.258 0.000 1.816 14 C CB -0.557 27.313 27.740 0.217 0.000 2.598 14 C HN 0.980 nan 8.230 nan 0.000 0.598 15 S N 3.575 119.442 115.700 0.279 0.000 2.481 15 S HA -0.009 4.494 4.470 0.056 0.000 0.231 15 S C 1.045 175.597 174.600 -0.080 0.000 0.996 15 S CA 1.208 59.450 58.200 0.070 0.000 0.942 15 S CB -0.172 62.996 63.200 -0.054 0.000 0.768 15 S HN 0.865 nan 8.310 nan 0.000 0.520 16 F N 0.794 120.786 119.950 0.069 0.000 2.220 16 F HA 0.056 4.612 4.527 0.048 0.000 0.290 16 F C 2.532 178.356 175.800 0.040 0.000 1.080 16 F CA 0.534 58.561 58.000 0.045 0.000 1.318 16 F CB -0.532 38.492 39.000 0.039 0.000 1.063 16 F HN 0.368 nan 8.300 nan 0.000 0.498 17 C N -1.511 117.937 119.300 0.247 0.000 3.065 17 C HA 0.700 5.193 4.460 0.056 0.000 0.285 17 C C 1.971 177.029 174.990 0.113 0.000 1.257 17 C CA -0.030 59.077 59.018 0.149 0.000 1.691 17 C CB 0.028 27.844 27.740 0.128 0.000 2.089 17 C HN 0.764 nan 8.230 nan 0.000 0.630 18 G N 1.250 110.128 108.800 0.129 0.000 2.179 18 G HA2 -0.227 3.767 3.960 0.056 0.000 0.260 18 G HA3 -0.227 3.767 3.960 0.056 0.000 0.260 18 G C 0.015 175.044 174.900 0.216 0.000 0.977 18 G CA 0.403 45.572 45.100 0.114 0.000 0.641 18 G HN 0.715 nan 8.290 nan 0.000 0.533 19 K N 1.253 121.766 120.400 0.189 0.000 2.295 19 K HA 0.472 4.825 4.320 0.056 0.000 0.270 19 K C 1.139 177.844 176.600 0.175 0.000 1.011 19 K CA 0.411 56.803 56.287 0.176 0.000 0.953 19 K CB 0.902 33.461 32.500 0.098 0.000 0.956 19 K HN 0.466 nan 8.250 nan 0.000 0.477 20 S N 0.658 116.399 115.700 0.069 0.000 2.669 20 S HA -0.014 4.489 4.470 0.056 0.000 0.270 20 S C 1.235 175.703 174.600 -0.220 0.000 1.225 20 S CA -0.522 57.517 58.200 -0.269 0.000 0.991 20 S CB 1.216 64.173 63.200 -0.405 0.000 0.987 20 S HN 0.736 nan 8.310 nan 0.000 0.552 21 Q N -0.053 119.521 119.800 -0.376 0.000 2.297 21 Q HA -0.189 4.185 4.340 0.056 0.000 0.208 21 Q C 0.943 176.753 176.000 -0.318 0.000 0.981 21 Q CA 1.542 57.133 55.803 -0.353 0.000 0.876 21 Q CB -0.671 27.780 28.738 -0.478 0.000 0.921 21 Q HN 0.838 nan 8.270 nan 0.000 0.446 22 H N 0.453 119.445 119.070 -0.130 0.000 2.547 22 H HA 0.146 4.740 4.556 0.063 0.000 0.266 22 H C 0.583 175.880 175.328 -0.052 0.000 0.988 22 H CA 0.760 56.758 56.048 -0.083 0.000 1.147 22 H CB 0.493 30.203 29.762 -0.086 0.000 1.365 22 H HN 0.569 nan 8.280 nan 0.000 0.589 23 E N 0.397 120.619 120.200 0.037 0.000 2.490 23 E HA 0.087 4.470 4.350 0.056 0.000 0.209 23 E C 0.480 177.090 176.600 0.017 0.000 0.971 23 E CA -0.022 56.399 56.400 0.035 0.000 0.988 23 E CB 1.284 31.010 29.700 0.043 0.000 1.029 23 E HN 0.114 nan 8.360 nan 0.000 0.496 24 V N -2.055 117.857 119.914 -0.005 0.000 3.103 24 V HA 0.379 4.532 4.120 0.056 0.000 0.318 24 V C 0.825 176.911 176.094 -0.012 0.000 1.114 24 V CA -0.914 61.383 62.300 -0.005 0.000 1.020 24 V CB 2.005 33.825 31.823 -0.005 0.000 1.085 24 V HN -0.090 nan 8.190 nan 0.000 0.446 25 R N 0.241 120.737 120.500 -0.008 0.000 2.093 25 R HA 0.258 4.632 4.340 0.056 0.000 0.224 25 R C 0.077 176.368 176.300 -0.015 0.000 1.101 25 R CA 0.908 57.003 56.100 -0.009 0.000 0.979 25 R CB -0.011 30.286 30.300 -0.005 0.000 0.877 25 R HN 0.655 nan 8.270 nan 0.000 0.441 26 K N 0.484 120.875 120.400 -0.014 0.000 2.527 26 K HA 0.351 4.705 4.320 0.056 0.000 0.260 26 K C -1.740 174.856 176.600 -0.008 0.000 0.937 26 K CA -0.917 55.362 56.287 -0.014 0.000 0.826 26 K CB 2.543 35.039 32.500 -0.006 0.000 1.359 26 K HN -0.172 nan 8.250 nan 0.000 0.434 27 L N 3.216 124.435 121.223 -0.006 0.000 2.406 27 L HA 0.532 4.905 4.340 0.056 0.000 0.272 27 L C -1.389 175.522 176.870 0.068 0.000 0.980 27 L CA -0.435 54.418 54.840 0.022 0.000 0.831 27 L CB 1.346 43.381 42.059 -0.040 0.000 1.253 27 L HN 0.581 nan 8.230 nan 0.000 0.406 28 I N 4.385 125.021 120.570 0.109 0.000 2.377 28 I HA 0.706 4.910 4.170 0.056 0.000 0.293 28 I C 0.075 176.301 176.117 0.181 0.000 0.987 28 I CA -0.619 60.748 61.300 0.112 0.000 1.185 28 I CB 1.908 39.945 38.000 0.062 0.000 1.341 28 I HN 0.747 nan 8.210 nan 0.000 0.455 29 A N 4.404 127.316 122.820 0.153 0.000 2.317 29 A HA 0.837 5.190 4.320 0.056 0.000 0.327 29 A C 0.152 177.702 177.584 -0.056 0.000 1.178 29 A CA -0.330 51.741 52.037 0.057 0.000 0.817 29 A CB 1.068 20.154 19.000 0.144 0.000 1.189 29 A HN 0.833 nan 8.150 nan 0.000 0.489 30 G N 0.759 109.459 108.800 -0.166 0.000 2.671 30 G HA2 0.537 4.531 3.960 0.056 0.000 0.275 30 G HA3 0.537 4.531 3.960 0.056 0.000 0.275 30 G C -1.631 173.175 174.900 -0.157 0.000 1.368 30 G CA -1.086 43.946 45.100 -0.113 0.000 1.044 30 G HN 0.425 nan 8.290 nan 0.000 0.543 31 P HA -0.002 nan 4.420 nan 0.000 0.215 31 P C 0.986 178.203 177.300 -0.139 0.000 1.157 31 P CA 1.573 64.615 63.100 -0.097 0.000 0.874 31 P CB 0.252 31.915 31.700 -0.063 0.000 0.790 32 S N -2.068 113.523 115.700 -0.182 0.000 3.073 32 S HA 0.290 4.793 4.470 0.056 0.000 0.252 32 S C -0.100 174.331 174.600 -0.282 0.000 0.953 32 S CA -0.459 57.624 58.200 -0.194 0.000 1.105 32 S CB 0.281 63.425 63.200 -0.092 0.000 1.070 32 S HN -0.001 nan 8.310 nan 0.000 0.574 33 V N -1.695 117.954 119.914 -0.442 0.000 3.181 33 V HA 0.851 5.005 4.120 0.056 0.000 0.308 33 V C -1.882 173.832 176.094 -0.633 0.000 1.214 33 V CA -1.068 61.002 62.300 -0.384 0.000 1.053 33 V CB 1.407 33.141 31.823 -0.150 0.000 1.069 33 V HN 0.217 nan 8.190 nan 0.000 0.441 34 Y N 0.892 121.247 120.300 0.091 0.000 2.562 34 Y HA 0.824 5.376 4.550 0.003 0.000 0.345 34 Y C -0.467 175.559 175.900 0.211 0.000 1.045 34 Y CA -0.783 57.387 58.100 0.117 0.000 1.028 34 Y CB 2.320 40.832 38.460 0.087 0.000 1.297 34 Y HN 0.902 nan 8.280 nan 0.000 0.463 35 I N 2.704 123.471 120.570 0.327 0.000 2.656 35 I HA 0.602 4.806 4.170 0.056 0.000 0.292 35 I C -0.703 175.491 176.117 0.128 0.000 1.144 35 I CA -0.672 60.779 61.300 0.250 0.000 1.038 35 I CB 0.853 38.919 38.000 0.110 0.000 1.244 35 I HN 0.946 nan 8.210 nan 0.000 0.420 36 C N 4.577 123.930 119.300 0.090 0.000 2.347 36 C HA 0.481 4.974 4.460 0.056 0.000 0.366 36 C C 1.702 176.691 174.990 -0.001 0.000 1.241 36 C CA 0.097 59.140 59.018 0.042 0.000 2.360 36 C CB 1.210 28.977 27.740 0.045 0.000 2.290 36 C HN 0.904 nan 8.230 nan 0.000 0.587 37 D N 0.477 120.874 120.400 -0.004 0.000 2.178 37 D HA -0.207 4.466 4.640 0.056 0.000 0.201 37 D C 1.465 177.750 176.300 -0.025 0.000 0.980 37 D CA 1.663 55.653 54.000 -0.017 0.000 0.842 37 D CB -0.392 40.402 40.800 -0.011 0.000 0.948 37 D HN 0.869 nan 8.370 nan 0.000 0.472 38 E N -0.025 120.166 120.200 -0.015 0.000 2.077 38 E HA -0.110 4.274 4.350 0.056 0.000 0.193 38 E C 2.372 178.951 176.600 -0.036 0.000 0.989 38 E CA 1.237 57.628 56.400 -0.015 0.000 0.800 38 E CB -0.131 29.572 29.700 0.004 0.000 0.746 38 E HN 0.329 nan 8.360 nan 0.000 0.452 39 C N 0.303 119.572 119.300 -0.052 0.000 2.450 39 C HA -0.036 4.458 4.460 0.056 0.000 0.279 39 C C 2.678 177.558 174.990 -0.184 0.000 1.335 39 C CA 0.069 59.014 59.018 -0.122 0.000 1.749 39 C CB -0.523 27.119 27.740 -0.164 0.000 1.963 39 C HN 0.253 nan 8.230 nan 0.000 0.501 40 V N 1.309 121.135 119.914 -0.147 0.000 2.407 40 V HA -0.206 3.947 4.120 0.056 0.000 0.248 40 V C 2.131 178.168 176.094 -0.095 0.000 1.055 40 V CA 2.094 64.314 62.300 -0.135 0.000 1.049 40 V CB -0.612 31.160 31.823 -0.085 0.000 0.662 40 V HN 0.538 nan 8.190 nan 0.000 0.455 41 D N 0.030 120.389 120.400 -0.069 0.000 2.097 41 D HA -0.137 4.536 4.640 0.056 0.000 0.195 41 D C 2.054 178.325 176.300 -0.050 0.000 0.989 41 D CA 1.140 55.111 54.000 -0.047 0.000 0.827 41 D CB -0.136 40.645 40.800 -0.032 0.000 0.966 41 D HN 0.276 nan 8.370 nan 0.000 0.456 42 L N 0.771 121.959 121.223 -0.058 0.000 2.083 42 L HA -0.155 4.219 4.340 0.056 0.000 0.209 42 L C 2.675 179.509 176.870 -0.060 0.000 1.083 42 L CA 1.060 55.870 54.840 -0.049 0.000 0.752 42 L CB -0.750 41.282 42.059 -0.045 0.000 0.899 42 L HN 0.121 nan 8.230 nan 0.000 0.433 43 C N -0.626 118.616 119.300 -0.097 0.000 2.435 43 C HA -0.098 4.395 4.460 0.056 0.000 0.279 43 C C 2.611 177.566 174.990 -0.059 0.000 1.321 43 C CA 0.385 59.347 59.018 -0.093 0.000 1.752 43 C CB -1.110 26.541 27.740 -0.148 0.000 1.959 43 C HN 0.587 nan 8.230 nan 0.000 0.500 44 N N 1.371 120.038 118.700 -0.054 0.000 2.142 44 N HA -0.108 4.665 4.740 0.056 0.000 0.186 44 N C 1.224 176.719 175.510 -0.026 0.000 1.023 44 N CA 1.357 54.385 53.050 -0.036 0.000 0.852 44 N CB -0.536 37.931 38.487 -0.033 0.000 0.998 44 N HN 0.559 nan 8.380 nan 0.000 0.424 45 D N 1.063 121.448 120.400 -0.025 0.000 2.144 45 D HA -0.066 4.607 4.640 0.056 0.000 0.199 45 D C 2.123 178.415 176.300 -0.013 0.000 0.984 45 D CA 0.538 54.529 54.000 -0.017 0.000 0.834 45 D CB -0.110 40.681 40.800 -0.014 0.000 0.955 45 D HN 0.325 nan 8.370 nan 0.000 0.465 46 I N 0.851 121.411 120.570 -0.016 0.000 2.163 46 I HA -0.206 3.998 4.170 0.056 0.000 0.240 46 I C 2.467 178.579 176.117 -0.009 0.000 1.081 46 I CA 0.799 62.092 61.300 -0.010 0.000 1.353 46 I CB -0.202 37.791 38.000 -0.010 0.000 1.054 46 I HN -0.091 nan 8.210 nan 0.000 0.407 47 I N 0.298 120.859 120.570 -0.014 0.000 2.454 47 I HA -0.262 3.942 4.170 0.056 0.000 0.254 47 I C 2.710 178.821 176.117 -0.009 0.000 1.156 47 I CA 1.169 62.463 61.300 -0.011 0.000 1.433 47 I CB -0.405 37.586 38.000 -0.016 0.000 1.082 47 I HN 0.218 nan 8.210 nan 0.000 0.432 48 R N 1.450 121.944 120.500 -0.010 0.000 2.127 48 R HA -0.096 4.278 4.340 0.056 0.000 0.217 48 R C 0.430 176.727 176.300 -0.006 0.000 1.074 48 R CA 0.620 56.715 56.100 -0.008 0.000 0.991 48 R CB 0.252 30.546 30.300 -0.010 0.000 0.895 48 R HN 0.227 nan 8.270 nan 0.000 0.450 49 E N 0.829 121.026 120.200 -0.005 0.000 2.266 49 E HA -0.202 4.182 4.350 0.056 0.000 0.209 49 E C -1.620 174.979 176.600 -0.003 0.000 1.286 49 E CA 0.953 57.351 56.400 -0.003 0.000 0.677 49 E CB -1.079 28.620 29.700 -0.002 0.000 1.173 49 E HN 0.674 nan 8.360 nan 0.000 0.384 50 E N 0.954 121.152 120.200 -0.003 0.000 2.389 50 E HA 0.604 4.988 4.350 0.056 0.000 0.281 50 E C -0.342 176.256 176.600 -0.003 0.000 1.072 50 E CA -0.519 55.879 56.400 -0.003 0.000 0.845 50 E CB 1.047 30.745 29.700 -0.003 0.000 1.239 50 E HN 0.222 nan 8.360 nan 0.000 0.434 51 I N 0.000 120.569 120.570 -0.002 0.000 2.984 51 I HA 0.000 4.204 4.170 0.056 0.000 0.288 51 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 51 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 51 I HN 0.000 nan 8.210 nan 0.000 0.494