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 2ju0_1_B DATA FIRST_RESID 121 DATA SEQUENCE ASYGFQVARR VLNNLQTNLF NTSSGSDKNV KIHENVAPAL VLSSMIMSAI DATA SEQUENCE AF 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 121 A HA 0.000 4.258 4.320 -0.103 0.000 0.244 121 A C 0.000 177.244 177.584 -0.566 0.000 1.274 121 A CA 0.000 51.903 52.037 -0.223 0.000 0.836 121 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 122 S N -1.987 113.040 115.700 -1.122 0.000 2.323 122 S HA -0.049 3.880 4.470 -0.900 0.000 0.233 122 S C -0.693 173.269 174.600 -1.064 0.000 0.898 122 S CA 0.218 57.818 58.200 -0.999 0.000 1.321 122 S CB 0.424 63.406 63.200 -0.365 0.000 0.921 122 S HN -0.164 7.454 8.310 -1.153 0.000 0.398 123 Y N -1.040 119.295 120.300 0.058 0.000 4.177 123 Y HA -0.262 4.344 4.550 0.094 0.000 0.227 123 Y C -0.612 175.347 175.900 0.099 0.000 1.154 123 Y CA -0.662 57.484 58.100 0.078 0.000 1.887 123 Y CB -3.236 35.255 38.460 0.050 0.000 1.594 123 Y HN -0.021 8.008 8.280 -0.419 0.000 0.668 124 G N -1.980 106.880 108.800 0.101 0.000 3.474 124 G HA2 -0.112 3.906 3.960 0.097 0.000 0.269 124 G HA3 -0.112 3.859 3.960 0.018 0.000 0.269 124 G C -0.425 174.538 174.900 0.105 0.000 1.339 124 G CA -0.482 44.666 45.100 0.080 0.000 1.258 124 G HN -0.402 7.867 8.290 0.006 0.025 0.560 125 F N 1.563 121.544 119.950 0.052 0.000 2.202 125 F HA 0.019 4.564 4.527 0.030 0.000 0.279 125 F C 0.489 176.315 175.800 0.043 0.000 1.077 125 F CA 1.849 59.875 58.000 0.043 0.000 1.193 125 F CB 0.901 39.933 39.000 0.052 0.000 1.090 125 F HN -0.968 7.408 8.300 0.337 0.127 0.516 126 Q N -1.181 118.910 119.800 0.484 0.000 2.170 126 Q HA -0.354 4.211 4.340 0.375 0.000 0.203 126 Q C 2.168 178.257 176.000 0.148 0.000 0.976 126 Q CA 2.820 58.806 55.803 0.306 0.000 0.858 126 Q CB -0.480 28.383 28.738 0.208 0.000 0.907 126 Q HN 0.120 8.670 8.270 0.468 0.000 0.433 127 V N -0.407 119.581 119.914 0.124 0.000 2.287 127 V HA -0.456 3.704 4.120 0.066 0.000 0.248 127 V C 0.906 177.018 176.094 0.030 0.000 1.053 127 V CA 3.812 66.153 62.300 0.070 0.000 1.027 127 V CB -0.255 31.609 31.823 0.069 0.000 0.646 127 V HN -0.071 8.198 8.190 0.160 0.017 0.447 128 A N -2.231 120.588 122.820 -0.001 0.000 1.873 128 A HA -0.263 4.040 4.320 -0.029 0.000 0.215 128 A C 2.067 179.626 177.584 -0.042 0.000 1.186 128 A CA 2.940 54.950 52.037 -0.044 0.000 0.616 128 A CB -0.884 18.052 19.000 -0.108 0.000 0.823 128 A HN -0.570 7.584 8.150 0.006 0.000 0.442 129 R N -1.336 119.135 120.500 -0.048 0.000 2.092 129 R HA -0.340 3.983 4.340 -0.028 0.000 0.226 129 R C 2.202 178.515 176.300 0.021 0.000 1.140 129 R CA 3.163 59.255 56.100 -0.013 0.000 0.910 129 R CB -0.169 30.145 30.300 0.023 0.000 0.822 129 R HN -0.511 7.719 8.270 -0.066 0.000 0.433 130 R N -1.511 119.016 120.500 0.045 0.000 2.112 130 R HA -0.374 3.989 4.340 0.040 0.000 0.242 130 R C 2.356 178.670 176.300 0.024 0.000 1.137 130 R CA 3.415 59.540 56.100 0.041 0.000 0.944 130 R CB -0.270 30.061 30.300 0.052 0.000 0.857 130 R HN -0.495 7.815 8.270 0.068 0.000 0.435 131 V N -0.797 119.130 119.914 0.021 0.000 2.215 131 V HA -0.436 3.692 4.120 0.013 0.000 0.249 131 V C 2.220 178.317 176.094 0.005 0.000 1.054 131 V CA 4.047 66.354 62.300 0.012 0.000 1.012 131 V CB -0.554 31.275 31.823 0.010 0.000 0.639 131 V HN -0.537 7.669 8.190 0.027 0.000 0.448 132 L N -2.363 118.861 121.223 0.000 0.000 2.211 132 L HA -0.439 3.898 4.340 -0.005 0.000 0.216 132 L C 1.789 178.658 176.870 -0.001 0.000 1.092 132 L CA 3.221 58.059 54.840 -0.002 0.000 0.767 132 L CB -0.490 41.567 42.059 -0.004 0.000 0.894 132 L HN -0.410 7.819 8.230 -0.002 0.000 0.437 133 N N -1.543 117.158 118.700 0.002 0.000 2.022 133 N HA -0.377 4.358 4.740 -0.008 0.000 0.194 133 N C 2.144 177.649 175.510 -0.009 0.000 1.057 133 N CA 3.107 56.156 53.050 -0.003 0.000 0.849 133 N CB 0.074 38.565 38.487 0.006 0.000 1.044 133 N HN -0.296 7.939 8.380 0.007 0.149 0.424 134 N N 0.721 119.420 118.700 -0.003 0.000 2.091 134 N HA -0.416 4.318 4.740 -0.009 0.000 0.193 134 N C 2.740 178.244 175.510 -0.010 0.000 1.021 134 N CA 2.883 55.930 53.050 -0.006 0.000 0.862 134 N CB -0.064 38.424 38.487 0.001 0.000 1.018 134 N HN -0.493 7.889 8.380 0.004 0.000 0.429 135 L N 0.605 121.824 121.223 -0.007 0.000 2.021 135 L HA -0.315 4.020 4.340 -0.008 0.000 0.215 135 L C 1.057 177.919 176.870 -0.014 0.000 1.074 135 L CA 3.200 58.034 54.840 -0.009 0.000 0.760 135 L CB 0.055 42.109 42.059 -0.007 0.000 0.889 135 L HN -0.004 8.223 8.230 -0.004 0.000 0.433 136 Q N -4.982 114.808 119.800 -0.018 0.000 2.320 136 Q HA 0.011 4.337 4.340 -0.024 0.000 0.201 136 Q C -1.314 174.663 176.000 -0.038 0.000 0.910 136 Q CA -0.621 55.167 55.803 -0.026 0.000 0.946 136 Q CB 1.045 29.767 28.738 -0.025 0.000 1.062 136 Q HN -0.094 8.076 8.270 -0.015 0.091 0.503 137 T N -2.032 112.503 114.554 -0.032 0.000 0.541 137 T HA -0.448 3.945 4.350 -0.026 -0.058 0.774 137 T C -1.096 173.572 174.700 -0.055 0.000 0.992 137 T CA 0.732 62.809 62.100 -0.038 0.000 4.077 137 T CB -0.385 68.457 68.868 -0.044 0.000 2.303 137 T HN -0.068 7.937 8.240 -0.023 0.222 0.398 138 N N 1.505 120.176 118.700 -0.047 0.000 2.178 138 N HA -0.065 4.651 4.740 -0.041 0.000 0.217 138 N C 1.177 176.599 175.510 -0.147 0.000 1.342 138 N CA 0.779 53.795 53.050 -0.057 0.000 0.884 138 N CB 0.142 38.620 38.487 -0.015 0.000 1.105 138 N HN 0.194 8.555 8.380 -0.031 0.000 0.444 139 L N -2.248 118.851 121.223 -0.206 0.000 2.416 139 L HA 0.051 4.075 4.340 -0.526 0.000 0.216 139 L C 0.011 176.221 176.870 -1.101 0.000 1.098 139 L CA 1.472 55.953 54.840 -0.597 0.000 0.840 139 L CB 0.342 42.089 42.059 -0.520 0.000 0.981 139 L HN 0.186 8.361 8.230 -0.091 0.000 0.462 140 F N -4.754 115.193 119.950 -0.005 0.000 3.868 140 F HA 0.031 4.555 4.527 -0.006 0.000 0.280 140 F C -1.334 174.463 175.800 -0.004 0.000 1.456 140 F CA -0.742 57.255 58.000 -0.005 0.000 0.944 140 F CB 0.704 39.701 39.000 -0.006 0.000 1.837 140 F HN -0.742 7.541 8.300 -0.029 0.000 0.424 141 N N 1.248 120.098 118.700 0.250 0.000 2.714 141 N HA -0.235 4.562 4.740 0.096 0.000 0.253 141 N C -1.561 173.995 175.510 0.077 0.000 1.024 141 N CA 0.867 53.988 53.050 0.118 0.000 0.726 141 N CB -0.426 38.114 38.487 0.089 0.000 0.908 141 N HN -0.080 8.500 8.380 0.333 0.000 0.542 142 T N -0.706 113.897 114.554 0.083 0.000 3.097 142 T HA 0.034 4.403 4.350 0.033 0.000 0.332 142 T C -0.907 173.820 174.700 0.045 0.000 1.269 142 T CA -0.250 61.879 62.100 0.047 0.000 1.076 142 T CB 1.106 69.993 68.868 0.031 0.000 1.209 142 T HN -0.535 7.774 8.240 0.115 0.000 0.474 143 S N 6.887 122.602 115.700 0.026 0.000 3.687 143 S HA -0.200 4.278 4.470 0.012 0.000 0.619 143 S C -0.763 173.853 174.600 0.028 0.000 2.483 143 S CA 1.287 59.499 58.200 0.020 0.000 4.088 143 S CB 0.069 63.278 63.200 0.015 0.000 0.326 143 S HN 0.362 8.683 8.310 0.019 0.000 0.982 144 S N 1.883 117.599 115.700 0.027 0.000 4.198 144 S HA 0.011 4.498 4.470 0.029 0.000 0.202 144 S C -1.040 173.579 174.600 0.032 0.000 1.124 144 S CA 0.456 58.672 58.200 0.026 0.000 1.050 144 S CB 0.761 63.970 63.200 0.015 0.000 1.401 144 S HN 0.038 8.362 8.310 0.023 0.000 0.589 145 G N 2.012 110.828 108.800 0.025 0.000 2.698 145 G HA2 0.540 4.523 3.960 0.038 0.000 0.293 145 G HA3 0.540 4.514 3.960 0.023 0.000 0.293 145 G C -2.114 172.799 174.900 0.022 0.000 1.437 145 G CA -0.418 44.698 45.100 0.027 0.000 0.852 145 G HN 0.069 8.371 8.290 0.020 0.000 0.499 146 S N -0.080 115.634 115.700 0.023 0.000 2.690 146 S HA 0.808 5.288 4.470 0.017 0.000 0.291 146 S C -1.250 173.361 174.600 0.018 0.000 1.138 146 S CA -0.993 57.218 58.200 0.019 0.000 1.013 146 S CB 2.995 66.206 63.200 0.018 0.000 1.053 146 S HN 0.353 8.679 8.310 0.028 0.000 0.539 147 D N -1.349 119.062 120.400 0.018 0.000 2.722 147 D HA -0.033 4.616 4.640 0.015 0.000 0.231 147 D C -2.346 173.965 176.300 0.018 0.000 1.218 147 D CA -0.332 53.678 54.000 0.017 0.000 0.753 147 D CB 1.964 42.773 40.800 0.015 0.000 1.471 147 D HN -0.127 8.254 8.370 0.019 0.000 0.455 148 K N 2.336 122.746 120.400 0.016 0.000 2.319 148 K HA -0.201 4.130 4.320 0.018 0.000 0.277 148 K C -1.035 175.576 176.600 0.018 0.000 1.111 148 K CA 1.402 57.699 56.287 0.017 0.000 1.093 148 K CB -0.408 32.099 32.500 0.013 0.000 0.910 148 K HN 0.161 8.420 8.250 0.014 0.000 0.452 149 N N 2.775 121.489 118.700 0.024 0.000 2.070 149 N HA 0.103 4.855 4.740 0.019 0.000 0.284 149 N C 0.065 175.597 175.510 0.036 0.000 1.046 149 N CA 0.238 53.303 53.050 0.026 0.000 0.730 149 N CB 2.056 40.560 38.487 0.028 0.000 1.826 149 N HN -0.181 8.215 8.380 0.027 0.000 0.704 150 V N 0.088 120.033 119.914 0.052 0.000 2.901 150 V HA -0.110 4.076 4.120 0.109 0.000 0.307 150 V C -0.825 175.298 176.094 0.048 0.000 1.084 150 V CA 0.627 62.977 62.300 0.085 0.000 1.184 150 V CB 0.349 32.239 31.823 0.113 0.000 0.941 150 V HN -0.310 7.908 8.190 0.048 0.000 0.493 151 K N 3.307 123.721 120.400 0.022 0.000 3.003 151 K HA 0.092 4.416 4.320 0.007 0.000 0.213 151 K C 0.777 177.348 176.600 -0.047 0.000 1.785 151 K CA 0.226 56.507 56.287 -0.010 0.000 1.275 151 K CB 1.539 34.026 32.500 -0.022 0.000 2.112 151 K HN 0.156 8.415 8.250 0.015 0.000 0.542 152 I N -0.188 120.303 120.570 -0.133 0.000 2.454 152 I HA -0.246 3.859 4.170 -0.108 0.000 0.254 152 I C -0.040 175.965 176.117 -0.186 0.000 1.156 152 I CA 1.287 62.474 61.300 -0.188 0.000 1.433 152 I CB 0.125 37.953 38.000 -0.287 0.000 1.082 152 I HN -0.058 8.065 8.210 -0.145 0.000 0.432 153 H N -0.063 119.008 119.070 0.002 0.000 2.607 153 H HA 0.042 4.599 4.556 0.002 0.000 0.367 153 H C -1.110 174.219 175.328 0.002 0.000 1.181 153 H CA -0.746 55.303 56.048 0.002 0.000 1.402 153 H CB 0.805 30.568 29.762 0.002 0.000 1.474 153 H HN -0.552 7.572 8.280 -0.210 0.029 0.596 154 E N -0.042 120.242 120.200 0.140 0.000 2.398 154 E HA -0.069 4.312 4.350 0.052 0.000 0.263 154 E C -0.059 176.576 176.600 0.059 0.000 1.046 154 E CA -0.024 56.417 56.400 0.070 0.000 0.908 154 E CB 0.439 30.169 29.700 0.049 0.000 0.963 154 E HN 0.165 8.624 8.360 0.166 0.000 0.431 155 N N 1.302 120.025 118.700 0.038 0.000 2.422 155 N HA 0.021 4.782 4.740 0.035 0.000 0.181 155 N C 0.825 176.346 175.510 0.019 0.000 1.080 155 N CA 1.497 54.564 53.050 0.029 0.000 0.893 155 N CB -0.050 38.450 38.487 0.022 0.000 0.973 155 N HN 0.466 8.865 8.380 0.032 0.000 0.456 156 V N -0.255 119.669 119.914 0.017 0.000 2.626 156 V HA -0.337 3.787 4.120 0.008 0.000 0.252 156 V C 0.928 177.025 176.094 0.006 0.000 1.067 156 V CA 3.098 65.404 62.300 0.010 0.000 1.081 156 V CB -0.154 31.674 31.823 0.009 0.000 0.686 156 V HN -0.091 8.069 8.190 0.021 0.042 0.468 157 A N -0.497 122.327 122.820 0.007 0.000 1.841 157 A HA -0.061 4.256 4.320 -0.005 0.000 0.214 157 A C -1.425 176.155 177.584 -0.006 0.000 1.195 157 A CA 4.647 56.682 52.037 -0.003 0.000 0.611 157 A CB -2.531 16.464 19.000 -0.009 0.000 0.835 157 A HN 0.049 8.182 8.150 0.014 0.025 0.443 158 P HA -0.223 4.192 4.420 -0.007 0.000 0.215 158 P C 1.377 178.676 177.300 -0.001 0.000 1.153 158 P CA 2.486 65.585 63.100 -0.002 0.000 0.853 158 P CB -0.650 31.055 31.700 0.007 0.000 0.788 159 A N -2.620 120.201 122.820 0.002 0.000 1.865 159 A HA -0.263 4.058 4.320 0.002 0.000 0.217 159 A C 2.240 179.822 177.584 -0.004 0.000 1.191 159 A CA 2.918 54.956 52.037 0.001 0.000 0.623 159 A CB -0.732 18.270 19.000 0.003 0.000 0.826 159 A HN -0.526 7.619 8.150 0.005 0.008 0.444 160 L N -1.067 120.153 121.223 -0.005 0.000 1.948 160 L HA -0.331 4.003 4.340 -0.009 0.000 0.212 160 L C 1.966 178.827 176.870 -0.015 0.000 1.074 160 L CA 2.909 57.743 54.840 -0.009 0.000 0.753 160 L CB 0.001 42.055 42.059 -0.009 0.000 0.888 160 L HN -0.762 7.466 8.230 -0.003 0.000 0.432 161 V N -1.816 118.088 119.914 -0.016 0.000 2.215 161 V HA -0.525 3.579 4.120 -0.025 0.000 0.249 161 V C 2.534 178.614 176.094 -0.025 0.000 1.054 161 V CA 4.546 66.833 62.300 -0.022 0.000 1.012 161 V CB -0.766 31.045 31.823 -0.020 0.000 0.639 161 V HN -0.412 7.770 8.190 -0.013 0.000 0.448 162 L N -2.082 119.130 121.223 -0.017 0.000 2.013 162 L HA -0.425 3.905 4.340 -0.016 0.000 0.212 162 L C 1.912 178.770 176.870 -0.019 0.000 1.073 162 L CA 3.343 58.174 54.840 -0.014 0.000 0.753 162 L CB -0.303 41.755 42.059 -0.002 0.000 0.890 162 L HN -0.512 7.711 8.230 -0.013 0.000 0.432 163 S N -1.438 114.252 115.700 -0.016 0.000 2.326 163 S HA -0.243 4.218 4.470 -0.015 0.000 0.211 163 S C 2.242 176.826 174.600 -0.027 0.000 1.031 163 S CA 3.074 61.264 58.200 -0.017 0.000 0.985 163 S CB -0.196 62.998 63.200 -0.010 0.000 0.961 163 S HN -0.172 8.128 8.310 -0.013 0.002 0.436 164 S N 2.513 118.198 115.700 -0.025 0.000 2.400 164 S HA -0.353 4.102 4.470 -0.026 0.000 0.234 164 S C 2.452 177.023 174.600 -0.047 0.000 1.049 164 S CA 3.624 61.806 58.200 -0.030 0.000 1.039 164 S CB -0.399 62.785 63.200 -0.026 0.000 0.856 164 S HN 0.231 8.444 8.310 -0.020 0.084 0.465 165 M N 0.760 120.324 119.600 -0.059 0.000 2.102 165 M HA -0.133 4.291 4.480 -0.095 0.000 0.259 165 M C 2.368 178.591 176.300 -0.128 0.000 1.083 165 M CA 1.675 56.918 55.300 -0.095 0.000 1.141 165 M CB -0.316 32.225 32.600 -0.099 0.000 1.318 165 M HN -0.239 8.003 8.290 -0.049 0.020 0.421 166 I N -0.618 119.884 120.570 -0.112 0.000 2.264 166 I HA -0.408 3.644 4.170 -0.196 0.000 0.248 166 I C 2.013 178.083 176.117 -0.078 0.000 1.111 166 I CA 2.790 64.022 61.300 -0.112 0.000 1.382 166 I CB -0.441 37.532 38.000 -0.044 0.000 1.060 166 I HN -0.550 7.610 8.210 -0.083 0.000 0.418 167 M N -3.738 115.829 119.600 -0.054 0.000 2.254 167 M HA -0.178 4.285 4.480 -0.028 0.000 0.265 167 M C 2.065 178.339 176.300 -0.043 0.000 1.066 167 M CA 2.387 57.666 55.300 -0.036 0.000 1.123 167 M CB 0.077 32.663 32.600 -0.023 0.000 1.388 167 M HN 0.356 8.498 8.290 -0.050 0.118 0.425 168 S N -0.426 115.240 115.700 -0.056 0.000 2.489 168 S HA -0.168 4.283 4.470 -0.032 0.000 0.228 168 S C 1.139 175.696 174.600 -0.071 0.000 0.995 168 S CA 1.899 60.068 58.200 -0.052 0.000 0.934 168 S CB -0.024 63.145 63.200 -0.053 0.000 0.771 168 S HN -0.547 7.613 8.310 -0.064 0.111 0.522 169 A N 0.469 123.225 122.820 -0.105 0.000 2.131 169 A HA -0.151 4.086 4.320 -0.138 0.000 0.220 169 A C 0.583 178.114 177.584 -0.087 0.000 1.158 169 A CA 1.091 53.051 52.037 -0.128 0.000 0.665 169 A CB 0.107 18.993 19.000 -0.190 0.000 0.795 169 A HN -0.657 7.263 8.150 -0.113 0.162 0.460 170 I N -1.597 118.932 120.570 -0.069 0.000 2.882 170 I HA -0.241 3.876 4.170 -0.088 0.000 0.286 170 I C -0.850 175.203 176.117 -0.106 0.000 1.139 170 I CA 0.062 61.316 61.300 -0.077 0.000 1.379 170 I CB 1.048 39.021 38.000 -0.044 0.000 1.410 170 I HN -0.958 7.161 8.210 -0.060 0.056 0.594 171 A N 4.597 127.282 122.820 -0.225 0.000 3.409 171 A HA 0.239 4.502 4.320 -0.095 0.000 0.282 171 A C -0.988 175.972 177.584 -1.040 0.000 1.064 171 A CA -0.656 51.117 52.037 -0.440 0.000 0.889 171 A CB 0.134 18.798 19.000 -0.560 0.000 1.251 171 A HN -0.007 8.000 8.150 -0.237 0.000 0.538 172 F N 0.000 119.949 119.950 -0.001 0.000 2.286 172 F HA 0.000 4.527 4.527 0.000 0.000 0.279 172 F CA 0.000 58.000 58.000 0.000 0.000 1.383 172 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 172 F HN 0.000 8.342 8.300 0.070 0.000 0.574