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 3gxq_1_B DATA FIRST_RESID 6 DATA SEQUENCE ENSVFFGKKK KVSLHLLVDP DMKDEIIKYA QEKDFDNVSQ AGREILKKGL DATA SEQUENCE EQIA 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.605 176.600 0.008 0.000 1.382 6 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 6 E CB 0.000 29.709 29.700 0.015 0.000 0.812 7 N N 0.981 119.813 118.700 0.221 0.000 2.007 7 N HA -0.231 4.523 4.740 0.023 0.000 0.197 7 N C 1.875 177.653 175.510 0.447 0.000 1.050 7 N CA 3.028 56.335 53.050 0.428 0.000 0.856 7 N CB -0.943 37.734 38.487 0.316 0.000 1.050 7 N HN 0.597 nan 8.380 nan 0.000 0.423 8 S N 0.513 116.353 115.700 0.233 0.000 2.402 8 S HA -0.132 4.352 4.470 0.023 0.000 0.233 8 S C 2.196 176.927 174.600 0.219 0.000 1.030 8 S CA 1.304 59.630 58.200 0.211 0.000 1.003 8 S CB -0.976 62.272 63.200 0.081 0.000 0.813 8 S HN 0.111 nan 8.310 nan 0.000 0.477 9 V N 1.085 121.039 119.914 0.067 0.000 2.282 9 V HA -0.164 3.970 4.120 0.023 0.000 0.249 9 V C 2.270 178.327 176.094 -0.063 0.000 1.057 9 V CA 2.104 64.359 62.300 -0.074 0.000 1.032 9 V CB -1.025 30.640 31.823 -0.264 0.000 0.645 9 V HN 0.493 nan 8.190 nan 0.000 0.447 10 F N -0.780 119.194 119.950 0.040 0.000 2.250 10 F HA -0.107 4.435 4.527 0.025 0.000 0.301 10 F C 1.730 177.332 175.800 -0.329 0.000 1.077 10 F CA 1.255 59.150 58.000 -0.176 0.000 1.348 10 F CB -0.633 38.171 39.000 -0.326 0.000 1.040 10 F HN 0.173 nan 8.300 nan 0.000 0.509 11 F N -0.719 119.334 119.950 0.172 0.000 2.660 11 F HA 0.392 4.932 4.527 0.023 0.000 0.302 11 F C 1.762 177.598 175.800 0.059 0.000 1.103 11 F CA 0.426 58.487 58.000 0.102 0.000 1.340 11 F CB -0.173 38.877 39.000 0.083 0.000 1.048 11 F HN 0.037 nan 8.300 nan 0.000 0.551 12 G N 0.445 109.336 108.800 0.151 0.000 2.176 12 G HA2 -0.322 3.652 3.960 0.023 0.000 0.232 12 G HA3 -0.322 3.652 3.960 0.023 0.000 0.232 12 G C 0.391 175.334 174.900 0.072 0.000 0.986 12 G CA -0.196 44.957 45.100 0.089 0.000 0.643 12 G HN 0.325 nan 8.290 nan 0.000 0.522 13 K N 1.590 122.044 120.400 0.090 0.000 2.402 13 K HA 0.416 4.750 4.320 0.023 0.000 0.285 13 K C 0.378 176.993 176.600 0.025 0.000 1.054 13 K CA 0.160 56.480 56.287 0.056 0.000 1.001 13 K CB 0.176 32.713 32.500 0.061 0.000 0.946 13 K HN 0.239 nan 8.250 nan 0.000 0.473 14 K N 4.543 124.953 120.400 0.017 0.000 2.211 14 K HA 0.117 4.451 4.320 0.023 0.000 0.275 14 K C -0.651 175.949 176.600 0.001 0.000 1.024 14 K CA -0.771 55.518 56.287 0.003 0.000 0.887 14 K CB 1.114 33.617 32.500 0.004 0.000 1.084 14 K HN 0.561 nan 8.250 nan 0.000 0.463 15 K N 2.878 123.273 120.400 -0.007 0.000 2.412 15 K HA 0.095 4.429 4.320 0.023 0.000 0.281 15 K C -0.521 176.077 176.600 -0.004 0.000 1.027 15 K CA -0.131 56.152 56.287 -0.007 0.000 0.989 15 K CB 0.558 33.049 32.500 -0.014 0.000 0.935 15 K HN 0.240 nan 8.250 nan 0.000 0.475 16 K N 1.869 122.269 120.400 -0.001 0.000 2.295 16 K HA 0.138 4.472 4.320 0.023 0.000 0.270 16 K C 0.064 176.663 176.600 -0.002 0.000 1.011 16 K CA -0.753 55.534 56.287 0.000 0.000 0.953 16 K CB 1.012 33.514 32.500 0.003 0.000 0.956 16 K HN 0.590 nan 8.250 nan 0.000 0.477 17 V N -1.175 118.739 119.914 0.000 0.000 2.667 17 V HA 0.354 4.488 4.120 0.023 0.000 0.308 17 V C 0.088 176.185 176.094 0.004 0.000 1.048 17 V CA -1.031 61.270 62.300 0.001 0.000 0.928 17 V CB 1.772 33.596 31.823 0.002 0.000 1.004 17 V HN 0.737 nan 8.190 nan 0.000 0.444 18 S N 2.907 118.609 115.700 0.004 0.000 2.531 18 S HA 0.489 4.973 4.470 0.023 0.000 0.279 18 S C -0.623 173.993 174.600 0.027 0.000 1.305 18 S CA -0.278 57.926 58.200 0.007 0.000 1.058 18 S CB 0.171 63.369 63.200 -0.002 0.000 0.899 18 S HN 0.945 nan 8.310 nan 0.000 0.493 19 L N 6.498 127.743 121.223 0.037 0.000 2.343 19 L HA 0.485 4.839 4.340 0.023 0.000 0.278 19 L C -0.751 176.188 176.870 0.115 0.000 0.996 19 L CA -0.168 54.708 54.840 0.059 0.000 0.831 19 L CB 1.452 43.533 42.059 0.037 0.000 1.232 19 L HN 0.889 nan 8.230 nan 0.000 0.413 20 H N 6.670 125.739 119.070 -0.002 0.000 2.646 20 H HA 0.665 5.221 4.556 0.001 0.000 0.328 20 H C -1.537 173.790 175.328 -0.002 0.000 0.998 20 H CA -0.983 55.065 56.048 -0.001 0.000 1.225 20 H CB 1.145 30.907 29.762 -0.000 0.000 1.457 20 H HN 0.554 nan 8.280 nan 0.000 0.505 21 L N 2.918 124.165 121.223 0.040 0.000 2.469 21 L HA 0.469 4.823 4.340 0.023 0.000 0.256 21 L C -1.508 175.320 176.870 -0.070 0.000 1.006 21 L CA -1.338 53.453 54.840 -0.082 0.000 0.832 21 L CB 0.547 42.591 42.059 -0.025 0.000 1.421 21 L HN 0.518 nan 8.230 nan 0.000 0.410 22 L N 2.190 123.358 121.223 -0.091 0.000 2.326 22 L HA 0.844 5.198 4.340 0.023 0.000 0.278 22 L C 0.114 176.969 176.870 -0.024 0.000 1.092 22 L CA -0.850 53.958 54.840 -0.054 0.000 0.810 22 L CB 1.622 43.642 42.059 -0.064 0.000 1.153 22 L HN 0.671 nan 8.230 nan 0.000 0.439 23 V N -1.510 118.400 119.914 -0.007 0.000 2.962 23 V HA 0.502 4.636 4.120 0.023 0.000 0.313 23 V C -0.575 175.518 176.094 -0.001 0.000 1.099 23 V CA -1.099 61.199 62.300 -0.004 0.000 0.971 23 V CB 2.070 33.895 31.823 0.003 0.000 1.028 23 V HN 0.538 nan 8.190 nan 0.000 0.430 24 D N 4.501 124.900 120.400 -0.002 0.000 2.443 24 D HA 0.198 4.852 4.640 0.023 0.000 0.239 24 D C -1.411 174.891 176.300 0.004 0.000 1.136 24 D CA -0.930 53.070 54.000 -0.000 0.000 0.879 24 D CB 1.891 42.690 40.800 -0.002 0.000 1.195 24 D HN 0.532 nan 8.370 nan 0.000 0.443 25 P HA -0.205 nan 4.420 nan 0.000 0.217 25 P C 0.832 178.138 177.300 0.011 0.000 1.148 25 P CA 1.257 64.363 63.100 0.010 0.000 0.828 25 P CB 0.287 31.992 31.700 0.009 0.000 0.783 26 D N -0.251 120.154 120.400 0.008 0.000 2.144 26 D HA -0.174 4.480 4.640 0.023 0.000 0.200 26 D C 2.111 178.417 176.300 0.010 0.000 0.978 26 D CA 0.884 54.889 54.000 0.009 0.000 0.833 26 D CB -0.954 39.849 40.800 0.006 0.000 0.961 26 D HN 0.218 nan 8.370 nan 0.000 0.470 27 M N 0.580 120.184 119.600 0.006 0.000 2.200 27 M HA -0.105 4.388 4.480 0.023 0.000 0.265 27 M C 2.306 178.612 176.300 0.010 0.000 1.066 27 M CA 1.259 56.561 55.300 0.004 0.000 1.127 27 M CB 0.067 32.665 32.600 -0.002 0.000 1.379 27 M HN -0.143 nan 8.290 nan 0.000 0.420 28 K N 0.158 120.566 120.400 0.014 0.000 2.057 28 K HA -0.183 4.150 4.320 0.023 0.000 0.206 28 K C 1.328 177.945 176.600 0.027 0.000 1.050 28 K CA 1.940 58.239 56.287 0.021 0.000 0.935 28 K CB -0.116 32.398 32.500 0.022 0.000 0.715 28 K HN 0.359 nan 8.250 nan 0.000 0.439 29 D N 0.783 121.198 120.400 0.025 0.000 2.182 29 D HA -0.168 4.486 4.640 0.023 0.000 0.201 29 D C 1.554 177.876 176.300 0.037 0.000 0.986 29 D CA 1.228 55.246 54.000 0.029 0.000 0.847 29 D CB 0.056 40.869 40.800 0.023 0.000 0.942 29 D HN 0.430 nan 8.370 nan 0.000 0.467 30 E N -0.160 120.060 120.200 0.034 0.000 2.158 30 E HA -0.003 4.361 4.350 0.023 0.000 0.191 30 E C 2.269 178.909 176.600 0.066 0.000 0.982 30 E CA 0.147 56.574 56.400 0.044 0.000 0.823 30 E CB 0.183 29.899 29.700 0.027 0.000 0.766 30 E HN 0.278 nan 8.360 nan 0.000 0.468 31 I N 0.658 121.258 120.570 0.049 0.000 2.353 31 I HA -0.217 3.967 4.170 0.023 0.000 0.248 31 I C 2.153 178.336 176.117 0.111 0.000 1.119 31 I CA 0.828 62.164 61.300 0.061 0.000 1.417 31 I CB -0.084 37.932 38.000 0.027 0.000 1.078 31 I HN 0.118 nan 8.210 nan 0.000 0.421 32 I N 0.859 121.477 120.570 0.080 0.000 2.252 32 I HA -0.290 3.894 4.170 0.023 0.000 0.245 32 I C 2.629 178.794 176.117 0.080 0.000 1.102 32 I CA 1.332 62.677 61.300 0.075 0.000 1.385 32 I CB -0.299 37.732 38.000 0.051 0.000 1.064 32 I HN 0.180 nan 8.210 nan 0.000 0.414 33 K N 0.471 120.918 120.400 0.079 0.000 2.097 33 K HA -0.267 4.067 4.320 0.023 0.000 0.206 33 K C 2.332 178.978 176.600 0.077 0.000 1.049 33 K CA 1.623 57.949 56.287 0.065 0.000 0.933 33 K CB -0.257 32.279 32.500 0.060 0.000 0.717 33 K HN 0.256 nan 8.250 nan 0.000 0.442 34 Y N 0.544 120.845 120.300 0.001 0.000 2.242 34 Y HA -0.126 4.438 4.550 0.023 0.000 0.291 34 Y C 1.968 177.862 175.900 -0.011 0.000 1.137 34 Y CA 1.456 59.551 58.100 -0.007 0.000 1.181 34 Y CB -0.227 38.228 38.460 -0.008 0.000 0.989 34 Y HN 0.161 nan 8.280 nan 0.000 0.527 35 A N 0.119 123.024 122.820 0.141 0.000 1.933 35 A HA -0.224 4.110 4.320 0.023 0.000 0.218 35 A C 2.076 179.651 177.584 -0.016 0.000 1.175 35 A CA 1.848 53.926 52.037 0.069 0.000 0.628 35 A CB -0.653 18.408 19.000 0.103 0.000 0.814 35 A HN 0.652 nan 8.150 nan 0.000 0.444 36 Q N -0.512 119.289 119.800 0.000 0.000 2.050 36 Q HA -0.200 4.154 4.340 0.023 0.000 0.202 36 Q C 1.972 177.942 176.000 -0.050 0.000 0.980 36 Q CA 1.781 57.588 55.803 0.006 0.000 0.840 36 Q CB -0.197 28.553 28.738 0.019 0.000 0.898 36 Q HN 0.788 nan 8.270 nan 0.000 0.424 37 E N -0.056 120.072 120.200 -0.121 0.000 2.152 37 E HA -0.109 4.255 4.350 0.023 0.000 0.192 37 E C 1.631 178.061 176.600 -0.283 0.000 0.983 37 E CA 0.712 57.007 56.400 -0.175 0.000 0.818 37 E CB 0.278 29.866 29.700 -0.187 0.000 0.758 37 E HN 0.065 nan 8.360 nan 0.000 0.467 38 K N -0.121 120.033 120.400 -0.411 0.000 2.424 38 K HA 0.080 4.414 4.320 0.023 0.000 0.198 38 K C 0.247 176.615 176.600 -0.387 0.000 1.190 38 K CA 0.545 56.557 56.287 -0.458 0.000 0.935 38 K CB 0.778 32.846 32.500 -0.720 0.000 1.087 38 K HN 0.020 nan 8.250 nan 0.000 0.524 39 D N 0.481 120.722 120.400 -0.265 0.000 2.670 39 D HA 0.175 4.829 4.640 0.023 0.000 0.255 39 D C -0.353 175.927 176.300 -0.033 0.000 1.286 39 D CA -0.376 53.516 54.000 -0.179 0.000 0.830 39 D CB -0.090 40.691 40.800 -0.031 0.000 1.065 39 D HN 0.069 nan 8.370 nan 0.000 0.486 40 F N 1.509 121.439 119.950 -0.033 0.000 3.067 40 F HA -0.312 4.229 4.527 0.022 0.000 0.279 40 F C 0.529 176.324 175.800 -0.009 0.000 0.945 40 F CA 0.057 58.044 58.000 -0.020 0.000 0.948 40 F CB -1.301 37.690 39.000 -0.015 0.000 0.898 40 F HN 0.078 nan 8.300 nan 0.000 0.746 41 D N -0.221 120.271 120.400 0.153 0.000 3.079 41 D HA -0.254 4.400 4.640 0.023 0.000 0.214 41 D C 0.134 176.485 176.300 0.086 0.000 1.145 41 D CA 1.212 55.271 54.000 0.098 0.000 0.958 41 D CB -0.891 39.960 40.800 0.085 0.000 1.117 41 D HN 0.482 nan 8.370 nan 0.000 0.416 42 N N 0.404 119.160 118.700 0.095 0.000 2.508 42 N HA 0.099 4.853 4.740 0.023 0.000 0.253 42 N C 1.411 176.963 175.510 0.071 0.000 1.145 42 N CA 0.047 53.143 53.050 0.077 0.000 0.973 42 N CB 0.570 39.105 38.487 0.079 0.000 1.305 42 N HN -0.007 nan 8.380 nan 0.000 0.506 43 V N 2.756 122.708 119.914 0.063 0.000 2.332 43 V HA -0.253 3.881 4.120 0.023 0.000 0.248 43 V C 2.173 178.300 176.094 0.055 0.000 1.055 43 V CA 1.776 64.114 62.300 0.063 0.000 1.038 43 V CB -0.581 31.272 31.823 0.050 0.000 0.651 43 V HN 0.588 nan 8.190 nan 0.000 0.450 44 S N -0.746 114.980 115.700 0.043 0.000 2.370 44 S HA -0.332 4.152 4.470 0.023 0.000 0.226 44 S C 2.013 176.636 174.600 0.039 0.000 1.033 44 S CA 2.056 60.276 58.200 0.033 0.000 1.011 44 S CB -0.363 62.852 63.200 0.024 0.000 0.852 44 S HN 0.741 nan 8.310 nan 0.000 0.457 45 Q N 0.787 120.617 119.800 0.049 0.000 2.119 45 Q HA -0.040 4.314 4.340 0.023 0.000 0.201 45 Q C 2.144 178.192 176.000 0.081 0.000 0.972 45 Q CA 1.215 57.051 55.803 0.055 0.000 0.847 45 Q CB -0.307 28.462 28.738 0.053 0.000 0.903 45 Q HN 0.544 nan 8.270 nan 0.000 0.433 46 A N 0.377 123.266 122.820 0.115 0.000 1.898 46 A HA -0.058 4.276 4.320 0.023 0.000 0.216 46 A C 2.270 179.876 177.584 0.036 0.000 1.181 46 A CA 1.424 53.576 52.037 0.192 0.000 0.620 46 A CB -1.255 17.918 19.000 0.288 0.000 0.819 46 A HN 0.586 nan 8.150 nan 0.000 0.442 47 G N -0.634 108.179 108.800 0.022 0.000 2.442 47 G HA2 -0.231 3.743 3.960 0.023 0.000 0.219 47 G HA3 -0.231 3.743 3.960 0.023 0.000 0.219 47 G C 1.785 176.669 174.900 -0.026 0.000 1.141 47 G CA 0.961 46.052 45.100 -0.016 0.000 0.763 47 G HN 0.550 nan 8.290 nan 0.000 0.554 48 R N 0.301 120.799 120.500 -0.003 0.000 2.066 48 R HA -0.016 4.338 4.340 0.023 0.000 0.232 48 R C 2.646 178.935 176.300 -0.018 0.000 1.131 48 R CA 1.506 57.603 56.100 -0.005 0.000 0.955 48 R CB -0.258 30.049 30.300 0.011 0.000 0.851 48 R HN 0.481 nan 8.270 nan 0.000 0.432 49 E N 0.397 120.591 120.200 -0.010 0.000 2.077 49 E HA -0.199 4.165 4.350 0.023 0.000 0.193 49 E C 2.028 178.568 176.600 -0.100 0.000 0.989 49 E CA 1.225 57.614 56.400 -0.018 0.000 0.800 49 E CB -0.153 29.584 29.700 0.061 0.000 0.746 49 E HN 0.354 nan 8.360 nan 0.000 0.452 50 I N 1.019 121.478 120.570 -0.185 0.000 2.202 50 I HA -0.266 3.918 4.170 0.023 0.000 0.242 50 I C 2.429 178.471 176.117 -0.125 0.000 1.091 50 I CA 0.969 62.127 61.300 -0.236 0.000 1.368 50 I CB -0.216 37.608 38.000 -0.292 0.000 1.058 50 I HN 0.090 nan 8.210 nan 0.000 0.410 51 L N 0.584 121.756 121.223 -0.084 0.000 2.079 51 L HA -0.239 4.115 4.340 0.023 0.000 0.210 51 L C 2.606 179.450 176.870 -0.042 0.000 1.081 51 L CA 1.233 56.041 54.840 -0.053 0.000 0.752 51 L CB -0.477 41.562 42.059 -0.033 0.000 0.896 51 L HN 0.183 nan 8.230 nan 0.000 0.433 52 K N 0.789 121.165 120.400 -0.039 0.000 2.097 52 K HA -0.169 4.165 4.320 0.023 0.000 0.206 52 K C 1.947 178.529 176.600 -0.029 0.000 1.049 52 K CA 1.563 57.835 56.287 -0.026 0.000 0.933 52 K CB -0.041 32.449 32.500 -0.017 0.000 0.717 52 K HN 0.136 nan 8.250 nan 0.000 0.442 53 K N -0.917 119.456 120.400 -0.044 0.000 2.097 53 K HA -0.020 4.314 4.320 0.023 0.000 0.205 53 K C 2.153 178.731 176.600 -0.037 0.000 1.050 53 K CA 1.291 57.553 56.287 -0.040 0.000 0.938 53 K CB -0.368 32.097 32.500 -0.058 0.000 0.718 53 K HN 0.341 nan 8.250 nan 0.000 0.442 54 G N 1.356 110.129 108.800 -0.045 0.000 2.422 54 G HA2 -0.211 3.763 3.960 0.023 0.000 0.218 54 G HA3 -0.211 3.763 3.960 0.023 0.000 0.218 54 G C 1.469 176.354 174.900 -0.026 0.000 1.146 54 G CA 0.505 45.583 45.100 -0.037 0.000 0.769 54 G HN 0.087 nan 8.290 nan 0.000 0.547 55 L N -0.065 121.144 121.223 -0.023 0.000 2.141 55 L HA -0.001 4.353 4.340 0.023 0.000 0.209 55 L C 2.803 179.665 176.870 -0.013 0.000 1.094 55 L CA 0.922 55.752 54.840 -0.016 0.000 0.763 55 L CB -0.288 41.762 42.059 -0.014 0.000 0.908 55 L HN 0.269 nan 8.230 nan 0.000 0.437 56 E N -0.509 119.682 120.200 -0.014 0.000 2.153 56 E HA -0.244 4.120 4.350 0.023 0.000 0.194 56 E C 2.093 178.687 176.600 -0.010 0.000 0.988 56 E CA 0.833 57.227 56.400 -0.011 0.000 0.811 56 E CB 0.100 29.794 29.700 -0.010 0.000 0.746 56 E HN 0.440 nan 8.360 nan 0.000 0.466 57 Q N 0.415 120.207 119.800 -0.013 0.000 1.889 57 Q HA -0.179 4.175 4.340 0.023 0.000 0.211 57 Q C 2.012 178.006 176.000 -0.009 0.000 0.988 57 Q CA 1.255 57.051 55.803 -0.011 0.000 0.861 57 Q CB -0.227 28.503 28.738 -0.014 0.000 0.922 57 Q HN 0.136 nan 8.270 nan 0.000 0.425 58 I N 0.763 121.326 120.570 -0.010 0.000 3.456 58 I HA -0.384 3.800 4.170 0.023 0.000 0.172 58 I C 1.350 177.463 176.117 -0.007 0.000 0.811 58 I CA 1.720 63.015 61.300 -0.009 0.000 1.079 58 I CB -2.124 35.871 38.000 -0.009 0.000 0.826 58 I HN 0.365 nan 8.210 nan 0.000 0.317 59 A N 0.000 122.816 122.820 -0.006 0.000 2.254 59 A HA 0.000 4.334 4.320 0.023 0.000 0.244 59 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 59 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 59 A HN 0.000 nan 8.150 nan 0.000 0.486