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 1y74_11_B DATA FIRST_RESID 83 DATA SEQUENCE AVQRAKEVLE EISCYPENND AKELKRILTQ PHFMALLQTH DVVAHEVYSD 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 83 A HA 0.000 4.344 4.320 0.039 0.000 0.244 83 A C 0.000 177.564 177.584 -0.033 0.000 1.274 83 A CA 0.000 52.076 52.037 0.065 0.000 0.836 83 A CB 0.000 19.066 19.000 0.111 0.000 0.831 84 V N 0.964 120.873 119.914 -0.010 0.000 2.270 84 V HA -0.530 3.534 4.120 -0.093 0.000 0.245 84 V C 1.252 177.323 176.094 -0.038 0.000 1.043 84 V CA 4.503 66.777 62.300 -0.043 0.000 1.014 84 V CB -0.012 31.802 31.823 -0.016 0.000 0.645 84 V HN 0.120 8.332 8.190 0.036 0.000 0.447 85 Q N -0.894 118.901 119.800 -0.009 0.000 2.135 85 Q HA -0.333 4.001 4.340 -0.011 0.000 0.204 85 Q C 2.136 178.127 176.000 -0.015 0.000 0.981 85 Q CA 3.501 59.300 55.803 -0.006 0.000 0.856 85 Q CB -0.619 28.125 28.738 0.011 0.000 0.902 85 Q HN 0.240 8.516 8.270 0.009 0.000 0.425 86 R N -0.736 119.755 120.500 -0.016 0.000 2.070 86 R HA -0.317 4.016 4.340 -0.011 0.000 0.233 86 R C 2.039 178.312 176.300 -0.046 0.000 1.137 86 R CA 3.224 59.310 56.100 -0.023 0.000 0.945 86 R CB -0.424 29.865 30.300 -0.019 0.000 0.845 86 R HN -0.211 8.044 8.270 -0.007 0.011 0.430 87 A N -1.266 121.504 122.820 -0.083 0.000 1.883 87 A HA -0.307 3.946 4.320 -0.111 0.000 0.217 87 A C 2.211 179.752 177.584 -0.072 0.000 1.186 87 A CA 3.268 55.236 52.037 -0.114 0.000 0.624 87 A CB -0.892 17.985 19.000 -0.206 0.000 0.822 87 A HN -0.096 7.999 8.150 -0.091 0.000 0.444 88 K N -2.121 118.245 120.400 -0.057 0.000 2.032 88 K HA -0.417 3.881 4.320 -0.037 0.000 0.209 88 K C 2.299 178.886 176.600 -0.022 0.000 1.048 88 K CA 3.543 59.808 56.287 -0.035 0.000 0.927 88 K CB -0.331 32.153 32.500 -0.027 0.000 0.712 88 K HN 0.215 8.321 8.250 -0.061 0.108 0.441 89 E N -0.082 120.107 120.200 -0.018 0.000 2.097 89 E HA -0.311 4.199 4.350 -0.006 -0.164 0.196 89 E C 2.642 179.242 176.600 0.000 0.000 1.000 89 E CA 2.981 59.376 56.400 -0.007 0.000 0.804 89 E CB -0.025 29.672 29.700 -0.004 0.000 0.740 89 E HN -0.038 8.132 8.360 -0.021 0.177 0.454 90 V N -0.459 119.453 119.914 -0.005 0.000 2.407 90 V HA -0.412 3.722 4.120 0.025 0.000 0.248 90 V C 1.928 178.034 176.094 0.019 0.000 1.055 90 V CA 4.247 66.553 62.300 0.009 0.000 1.049 90 V CB -0.625 31.194 31.823 -0.006 0.000 0.662 90 V HN -0.249 7.848 8.190 -0.017 0.083 0.455 91 L N -1.297 119.927 121.223 0.002 0.000 2.042 91 L HA -0.475 3.876 4.340 0.017 0.000 0.210 91 L C 2.726 179.603 176.870 0.012 0.000 1.076 91 L CA 3.378 58.222 54.840 0.008 0.000 0.749 91 L CB -1.292 40.764 42.059 -0.006 0.000 0.893 91 L HN -0.045 8.088 8.230 -0.013 0.090 0.432 92 E N -0.756 119.446 120.200 0.003 0.000 2.051 92 E HA -0.436 3.904 4.350 -0.016 0.000 0.192 92 E C 2.566 179.160 176.600 -0.010 0.000 0.991 92 E CA 3.355 59.749 56.400 -0.009 0.000 0.799 92 E CB -0.361 29.331 29.700 -0.013 0.000 0.748 92 E HN -0.357 7.908 8.360 -0.001 0.094 0.449 93 E N -0.665 119.550 120.200 0.026 0.000 2.017 93 E HA -0.243 4.109 4.350 0.002 0.000 0.193 93 E C 3.079 179.781 176.600 0.169 0.000 0.997 93 E CA 3.038 59.484 56.400 0.076 0.000 0.804 93 E CB -0.056 29.726 29.700 0.137 0.000 0.757 93 E HN -0.701 7.677 8.360 0.029 0.000 0.448 94 I N -3.396 117.284 120.570 0.184 0.000 2.454 94 I HA -0.369 4.050 4.170 0.415 0.000 0.254 94 I C 1.919 178.123 176.117 0.146 0.000 1.156 94 I CA 3.131 64.568 61.300 0.227 0.000 1.433 94 I CB -0.287 37.783 38.000 0.117 0.000 1.082 94 I HN 0.278 8.559 8.210 0.119 0.000 0.432 95 S N 0.147 115.879 115.700 0.053 0.000 2.402 95 S HA -0.226 4.259 4.470 0.026 0.000 0.229 95 S C 1.029 175.603 174.600 -0.043 0.000 1.021 95 S CA 2.681 60.886 58.200 0.008 0.000 0.974 95 S CB -0.176 63.018 63.200 -0.010 0.000 0.800 95 S HN 0.330 8.440 8.310 0.043 0.226 0.484 96 C N 0.924 120.137 119.300 -0.145 0.000 2.377 96 C HA -0.043 4.301 4.460 -0.194 0.000 0.341 96 C C -1.483 173.200 174.990 -0.511 0.000 1.304 96 C CA 0.121 58.950 59.018 -0.314 0.000 1.690 96 C CB 0.312 27.808 27.740 -0.408 0.000 1.808 96 C HN -0.690 7.334 8.230 -0.126 0.130 0.592 97 Y N -0.191 120.109 120.300 -0.000 0.000 2.535 97 Y HA 0.329 4.879 4.550 0.001 0.000 0.341 97 Y C -2.097 173.804 175.900 0.002 0.000 1.041 97 Y CA -3.100 55.001 58.100 0.001 0.000 1.307 97 Y CB 1.206 39.667 38.460 0.001 0.000 1.095 97 Y HN -0.575 7.601 8.280 0.026 0.119 0.534 98 P HA 0.147 4.608 4.420 0.068 0.000 0.249 98 P C -1.451 175.893 177.300 0.074 0.000 1.544 98 P CA 0.181 63.327 63.100 0.076 0.000 0.932 98 P CB -0.133 31.592 31.700 0.042 0.000 1.524 99 E N -2.995 117.263 120.200 0.096 0.000 2.421 99 E HA -0.008 4.369 4.350 0.046 0.000 0.209 99 E C -0.673 175.948 176.600 0.035 0.000 0.871 99 E CA -0.431 56.005 56.400 0.059 0.000 1.064 99 E CB 0.241 29.978 29.700 0.063 0.000 1.075 99 E HN 0.177 8.509 8.360 0.146 0.116 0.513 100 N N 1.966 120.689 118.700 0.038 0.000 2.419 100 N HA 0.123 4.861 4.740 -0.004 0.000 0.264 100 N C -0.352 175.171 175.510 0.022 0.000 1.031 100 N CA -0.297 52.758 53.050 0.009 0.000 0.951 100 N CB 1.018 39.490 38.487 -0.025 0.000 1.101 100 N HN -0.704 7.721 8.380 0.074 0.000 0.488 101 N N 3.273 121.981 118.700 0.014 0.000 2.409 101 N HA -0.205 4.549 4.740 0.023 0.000 0.179 101 N C 0.397 175.918 175.510 0.018 0.000 1.032 101 N CA 3.253 56.314 53.050 0.017 0.000 0.898 101 N CB 0.513 39.008 38.487 0.012 0.000 0.971 101 N HN 0.639 9.023 8.380 0.006 0.000 0.441 102 D N -1.043 119.364 120.400 0.012 0.000 2.183 102 D HA 0.020 4.885 4.640 0.017 -0.214 0.203 102 D C 1.676 177.990 176.300 0.023 0.000 0.969 102 D CA 2.338 56.346 54.000 0.014 0.000 0.842 102 D CB -1.070 39.733 40.800 0.005 0.000 0.957 102 D HN 0.243 8.584 8.370 0.005 0.031 0.484 103 A N -0.436 122.401 122.820 0.027 0.000 1.877 103 A HA -0.254 4.091 4.320 0.042 0.000 0.216 103 A C 2.156 179.769 177.584 0.047 0.000 1.186 103 A CA 2.781 54.845 52.037 0.045 0.000 0.620 103 A CB -0.572 18.472 19.000 0.074 0.000 0.822 103 A HN -0.002 8.045 8.150 0.021 0.115 0.443 104 K N -1.271 119.155 120.400 0.043 0.000 1.991 104 K HA -0.381 3.962 4.320 0.039 0.000 0.212 104 K C 2.426 179.048 176.600 0.036 0.000 1.049 104 K CA 3.712 60.022 56.287 0.038 0.000 0.932 104 K CB -0.096 32.423 32.500 0.033 0.000 0.717 104 K HN -0.621 7.654 8.250 0.041 0.000 0.441 105 E N -1.448 118.773 120.200 0.034 0.000 2.204 105 E HA -0.351 4.020 4.350 0.036 0.000 0.195 105 E C 2.278 178.907 176.600 0.048 0.000 0.990 105 E CA 2.869 59.291 56.400 0.037 0.000 0.821 105 E CB -0.206 29.513 29.700 0.032 0.000 0.750 105 E HN -0.596 7.782 8.360 0.031 0.000 0.477 106 L N -0.627 120.624 121.223 0.047 0.000 2.179 106 L HA -0.149 4.235 4.340 0.073 0.000 0.208 106 L C 1.392 178.292 176.870 0.050 0.000 1.096 106 L CA 1.974 56.847 54.840 0.055 0.000 0.779 106 L CB -0.210 41.876 42.059 0.045 0.000 0.922 106 L HN -0.189 7.930 8.230 0.041 0.136 0.443 107 K N 0.046 120.471 120.400 0.041 0.000 2.057 107 K HA -0.380 3.954 4.320 0.024 0.000 0.206 107 K C 2.219 178.840 176.600 0.036 0.000 1.050 107 K CA 3.890 60.196 56.287 0.032 0.000 0.935 107 K CB -0.160 32.358 32.500 0.029 0.000 0.715 107 K HN 0.152 8.321 8.250 0.041 0.105 0.439 108 R N -1.754 118.772 120.500 0.042 0.000 2.066 108 R HA -0.193 4.169 4.340 0.036 0.000 0.232 108 R C 2.684 179.026 176.300 0.070 0.000 1.131 108 R CA 2.929 59.056 56.100 0.046 0.000 0.955 108 R CB -0.581 29.744 30.300 0.042 0.000 0.851 108 R HN -0.436 7.859 8.270 0.042 0.000 0.432 109 I N -0.461 120.165 120.570 0.094 0.000 2.233 109 I HA -0.432 3.966 4.170 0.149 -0.138 0.243 109 I C 1.274 177.517 176.117 0.210 0.000 1.093 109 I CA 3.501 64.896 61.300 0.159 0.000 1.380 109 I CB -0.015 38.090 38.000 0.176 0.000 1.067 109 I HN -0.707 7.552 8.210 0.081 0.000 0.413 110 L N -4.448 116.849 121.223 0.124 0.000 2.187 110 L HA -0.286 4.008 4.340 -0.077 0.000 0.213 110 L C 1.256 178.120 176.870 -0.009 0.000 1.100 110 L CA 2.034 56.875 54.840 0.001 0.000 0.765 110 L CB 0.104 42.133 42.059 -0.051 0.000 0.904 110 L HN 0.187 8.363 8.230 0.100 0.114 0.437 111 T N -8.039 106.532 114.554 0.028 0.000 3.035 111 T HA -0.199 4.147 4.350 -0.006 0.000 0.259 111 T C 0.324 175.043 174.700 0.032 0.000 1.078 111 T CA 0.354 62.463 62.100 0.015 0.000 1.132 111 T CB 0.671 69.545 68.868 0.011 0.000 0.900 111 T HN -0.691 7.549 8.240 0.045 0.027 0.480 112 Q N 3.124 122.968 119.800 0.073 0.000 2.362 112 Q HA -0.113 4.239 4.340 0.021 0.000 0.305 112 Q C -0.388 175.648 176.000 0.061 0.000 1.120 112 Q CA -0.212 55.633 55.803 0.071 0.000 1.011 112 Q CB -0.098 28.724 28.738 0.141 0.000 1.048 112 Q HN -0.707 7.504 8.270 0.095 0.116 0.386 113 P HA -0.325 4.090 4.420 -0.009 0.000 0.218 113 P C 0.932 178.241 177.300 0.016 0.000 1.150 113 P CA 2.798 65.869 63.100 -0.048 0.000 0.841 113 P CB 0.123 31.742 31.700 -0.134 0.000 0.784 114 H N -2.026 117.093 119.070 0.082 0.000 2.265 114 H HA -0.296 4.296 4.556 0.060 0.000 0.295 114 H C 2.369 177.788 175.328 0.152 0.000 1.084 114 H CA 3.298 59.394 56.048 0.081 0.000 1.261 114 H CB -0.248 29.540 29.762 0.043 0.000 1.360 114 H HN -0.026 8.132 8.280 -0.152 0.032 0.487 115 F N -0.231 119.799 119.950 0.133 0.000 2.216 115 F HA -0.289 4.273 4.527 0.058 0.000 0.300 115 F C 1.567 177.390 175.800 0.039 0.000 1.085 115 F CA 1.327 59.364 58.000 0.063 0.000 1.326 115 F CB -0.390 38.633 39.000 0.040 0.000 1.027 115 F HN -0.491 8.050 8.300 0.402 0.000 0.497 116 M N -1.414 118.312 119.600 0.210 0.000 2.229 116 M HA -0.441 4.044 4.480 0.008 0.000 0.264 116 M C 2.033 178.391 176.300 0.096 0.000 1.063 116 M CA 3.831 59.176 55.300 0.076 0.000 1.114 116 M CB -0.603 32.017 32.600 0.033 0.000 1.387 116 M HN -0.371 7.920 8.290 0.212 0.126 0.420 117 A N 0.434 123.330 122.820 0.127 0.000 1.858 117 A HA -0.252 4.115 4.320 0.078 0.000 0.216 117 A C 1.922 179.579 177.584 0.123 0.000 1.190 117 A CA 3.090 55.194 52.037 0.110 0.000 0.617 117 A CB -0.929 18.145 19.000 0.123 0.000 0.827 117 A HN 0.461 8.479 8.150 0.154 0.224 0.443 118 L N -0.970 120.354 121.223 0.168 0.000 2.046 118 L HA -0.193 4.225 4.340 0.131 0.000 0.208 118 L C 2.246 179.218 176.870 0.171 0.000 1.077 118 L CA 2.856 57.797 54.840 0.169 0.000 0.747 118 L CB 0.029 42.207 42.059 0.198 0.000 0.896 118 L HN -0.655 7.698 8.230 0.206 0.000 0.432 119 L N -2.360 118.958 121.223 0.159 0.000 2.131 119 L HA -0.462 3.916 4.340 0.064 0.000 0.210 119 L C 2.342 179.281 176.870 0.114 0.000 1.092 119 L CA 2.951 57.837 54.840 0.077 0.000 0.759 119 L CB -0.871 41.152 42.059 -0.060 0.000 0.903 119 L HN 0.051 8.403 8.230 0.203 0.000 0.435 120 Q N -1.092 118.762 119.800 0.090 0.000 2.124 120 Q HA -0.275 4.099 4.340 0.058 0.000 0.202 120 Q C 2.233 178.283 176.000 0.085 0.000 0.977 120 Q CA 3.477 59.322 55.803 0.071 0.000 0.850 120 Q CB -0.641 28.127 28.738 0.050 0.000 0.901 120 Q HN 0.469 8.563 8.270 0.091 0.230 0.429 121 T N 0.709 115.325 114.554 0.104 0.000 2.788 121 T HA -0.381 4.008 4.350 0.065 0.000 0.268 121 T C 1.766 176.539 174.700 0.122 0.000 1.044 121 T CA 4.230 66.388 62.100 0.097 0.000 1.139 121 T CB -0.646 68.281 68.868 0.099 0.000 0.867 121 T HN -0.738 7.455 8.240 0.112 0.114 0.454 122 H N 2.470 121.571 119.070 0.052 0.000 2.319 122 H HA -0.386 4.205 4.556 0.058 0.000 0.299 122 H C 1.902 177.265 175.328 0.059 0.000 1.092 122 H CA 4.164 60.245 56.048 0.055 0.000 1.302 122 H CB 0.353 30.147 29.762 0.053 0.000 1.373 122 H HN -0.524 7.787 8.280 0.259 0.124 0.497 123 D N -0.964 119.523 120.400 0.145 0.000 2.117 123 D HA -0.229 4.475 4.640 0.107 0.000 0.198 123 D C 2.719 179.065 176.300 0.078 0.000 0.982 123 D CA 3.356 57.416 54.000 0.101 0.000 0.828 123 D CB -0.195 40.659 40.800 0.089 0.000 0.967 123 D HN -0.411 8.069 8.370 0.184 0.000 0.464 124 V N -0.020 119.919 119.914 0.043 0.000 2.250 124 V HA -0.561 3.551 4.120 -0.013 0.000 0.250 124 V C 2.122 178.237 176.094 0.036 0.000 1.060 124 V CA 4.339 66.651 62.300 0.019 0.000 1.030 124 V CB -0.114 31.715 31.823 0.010 0.000 0.643 124 V HN -0.144 8.076 8.190 0.050 0.000 0.445 125 V N -0.132 119.786 119.914 0.008 0.000 2.255 125 V HA -0.469 3.638 4.120 -0.021 0.000 0.243 125 V C 1.501 177.573 176.094 -0.037 0.000 1.038 125 V CA 4.554 66.839 62.300 -0.026 0.000 1.008 125 V CB -0.309 31.484 31.823 -0.050 0.000 0.645 125 V HN -0.490 7.704 8.190 0.006 0.000 0.449 126 A N -1.810 120.975 122.820 -0.059 0.000 2.032 126 A HA -0.387 3.922 4.320 -0.019 0.000 0.221 126 A C 2.024 179.634 177.584 0.043 0.000 1.165 126 A CA 3.038 55.059 52.037 -0.027 0.000 0.645 126 A CB -0.953 17.996 19.000 -0.085 0.000 0.807 126 A HN 0.098 8.188 8.150 -0.101 0.000 0.453 127 H N -1.050 118.006 119.070 -0.023 0.000 2.343 127 H HA -0.252 4.313 4.556 0.015 0.000 0.303 127 H C 1.749 177.062 175.328 -0.026 0.000 1.068 127 H CA 3.584 59.628 56.048 -0.006 0.000 1.359 127 H CB 0.596 30.357 29.762 -0.002 0.000 1.402 127 H HN 0.396 8.630 8.280 0.147 0.135 0.515 128 E N -1.838 118.430 120.200 0.113 0.000 2.435 128 E HA -0.196 4.191 4.350 0.060 0.000 0.195 128 E C 1.475 178.014 176.600 -0.103 0.000 1.029 128 E CA 2.367 58.784 56.400 0.030 0.000 0.865 128 E CB 0.090 29.812 29.700 0.036 0.000 0.833 128 E HN -0.577 7.788 8.360 0.132 0.075 0.510 129 V N -2.463 117.342 119.914 -0.182 0.000 3.263 129 V HA -0.079 3.807 4.120 -0.389 0.000 0.248 129 V C -0.301 175.376 176.094 -0.696 0.000 1.145 129 V CA 1.296 63.330 62.300 -0.443 0.000 1.107 129 V CB 1.424 32.945 31.823 -0.503 0.000 0.797 129 V HN 0.020 7.997 8.190 -0.118 0.142 0.467 130 Y N -1.995 118.266 120.300 -0.065 0.000 2.580 130 Y HA 0.211 4.723 4.550 -0.064 0.000 0.305 130 Y C -0.953 174.879 175.900 -0.113 0.000 1.069 130 Y CA -0.216 57.841 58.100 -0.073 0.000 1.193 130 Y CB 0.258 38.686 38.460 -0.054 0.000 1.126 130 Y HN -0.363 7.762 8.280 -0.093 0.099 0.610 131 S N 0.085 115.755 115.700 -0.050 0.000 5.436 131 S HA 0.024 4.429 4.470 -0.108 0.000 0.141 131 S C -0.435 174.052 174.600 -0.187 0.000 1.082 131 S CA 0.018 58.103 58.200 -0.191 0.000 1.393 131 S CB 1.144 64.035 63.200 -0.515 0.000 2.010 131 S HN -0.246 8.027 8.310 -0.061 0.000 0.610 132 D N 0.000 120.257 120.400 -0.238 0.000 0.000 132 D HA 0.000 4.574 4.640 -0.109 0.000 0.000 132 D CA 0.000 53.928 54.000 -0.119 0.000 0.000 132 D CB 0.000 40.761 40.800 -0.065 0.000 0.000 132 D HN 0.000 8.173 8.370 -0.329 0.000 0.000