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 1ik7_1_A DATA FIRST_RESID 78 DATA SEQUENCE RGRSASNEFL NIWGGQYNHT VQTLFALFKK LKLHNAMRLI KDYVSEDLHK DATA SEQUENCE YI 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 78 R HA 0.000 nan 4.340 nan 0.000 0.208 78 R C 0.000 176.299 176.300 -0.001 0.000 0.893 78 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 78 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 79 G N 1.537 110.334 108.800 -0.006 0.000 2.776 79 G HA2 -0.149 3.811 3.960 0.001 0.000 0.209 79 G HA3 -0.149 3.811 3.960 0.001 0.000 0.209 79 G C 1.179 176.076 174.900 -0.004 0.000 1.145 79 G CA 0.400 45.495 45.100 -0.007 0.000 0.791 79 G HN 0.247 nan 8.290 nan 0.000 0.530 80 R N 1.023 121.523 120.500 -0.001 0.000 2.152 80 R HA -0.112 4.229 4.340 0.001 0.000 0.232 80 R C 2.687 178.997 176.300 0.016 0.000 1.117 80 R CA 1.684 57.786 56.100 0.005 0.000 0.981 80 R CB -0.112 30.190 30.300 0.004 0.000 0.870 80 R HN 0.468 nan 8.270 nan 0.000 0.451 81 S N 0.262 115.972 115.700 0.017 0.000 2.343 81 S HA -0.102 4.369 4.470 0.001 0.000 0.219 81 S C 2.191 176.815 174.600 0.039 0.000 1.033 81 S CA 0.942 59.157 58.200 0.025 0.000 1.014 81 S CB -0.461 62.750 63.200 0.020 0.000 0.915 81 S HN 0.408 nan 8.310 nan 0.000 0.435 82 A N 0.960 123.801 122.820 0.035 0.000 2.067 82 A HA 0.079 4.399 4.320 0.001 0.000 0.219 82 A C 2.342 179.973 177.584 0.078 0.000 1.158 82 A CA 1.601 53.669 52.037 0.052 0.000 0.661 82 A CB -0.971 18.046 19.000 0.028 0.000 0.801 82 A HN 0.567 nan 8.150 nan 0.000 0.452 83 S N -0.225 115.505 115.700 0.051 0.000 2.377 83 S HA -0.088 4.383 4.470 0.001 0.000 0.223 83 S C 1.873 176.544 174.600 0.119 0.000 1.030 83 S CA 1.064 59.300 58.200 0.059 0.000 0.970 83 S CB -0.485 62.719 63.200 0.006 0.000 0.830 83 S HN 0.714 nan 8.310 nan 0.000 0.473 84 N N 0.445 119.193 118.700 0.081 0.000 2.331 84 N HA -0.098 4.643 4.740 0.001 0.000 0.180 84 N C 1.678 177.244 175.510 0.092 0.000 1.019 84 N CA 0.983 54.079 53.050 0.077 0.000 0.881 84 N CB -0.085 38.431 38.487 0.047 0.000 0.972 84 N HN 0.459 nan 8.380 nan 0.000 0.435 85 E N 1.160 121.422 120.200 0.103 0.000 2.028 85 E HA -0.134 4.217 4.350 0.001 0.000 0.191 85 E C 1.677 178.353 176.600 0.126 0.000 0.988 85 E CA 0.946 57.404 56.400 0.097 0.000 0.799 85 E CB -0.424 29.331 29.700 0.092 0.000 0.755 85 E HN 0.278 nan 8.360 nan 0.000 0.447 86 F N 0.126 120.102 119.950 0.042 0.000 2.095 86 F HA -0.153 4.374 4.527 0.000 0.000 0.298 86 F C 1.853 177.716 175.800 0.105 0.000 1.104 86 F CA 1.171 59.210 58.000 0.065 0.000 1.232 86 F CB -0.272 38.747 39.000 0.031 0.000 0.987 86 F HN 0.142 nan 8.300 nan 0.000 0.475 87 L N 0.783 122.127 121.223 0.201 0.000 2.201 87 L HA -0.196 4.144 4.340 0.001 0.000 0.212 87 L C 2.193 179.116 176.870 0.088 0.000 1.105 87 L CA 1.491 56.404 54.840 0.121 0.000 0.775 87 L CB -1.142 40.990 42.059 0.122 0.000 0.913 87 L HN 0.247 nan 8.230 nan 0.000 0.440 88 N N -0.561 118.175 118.700 0.060 0.000 2.171 88 N HA -0.111 4.629 4.740 0.001 0.000 0.184 88 N C 1.750 177.272 175.510 0.020 0.000 1.021 88 N CA 1.127 54.205 53.050 0.047 0.000 0.854 88 N CB 0.196 38.705 38.487 0.037 0.000 0.994 88 N HN 0.192 nan 8.380 nan 0.000 0.426 89 I N -0.004 120.552 120.570 -0.024 0.000 2.179 89 I HA -0.243 3.927 4.170 0.001 0.000 0.242 89 I C 2.239 178.308 176.117 -0.081 0.000 1.088 89 I CA 0.804 62.067 61.300 -0.063 0.000 1.357 89 I CB -1.456 36.490 38.000 -0.091 0.000 1.051 89 I HN 0.298 nan 8.210 nan 0.000 0.409 90 W N 2.122 123.218 121.300 -0.340 0.000 2.338 90 W HA -0.162 4.499 4.660 0.001 0.000 0.304 90 W C 2.573 179.031 176.519 -0.102 0.000 1.212 90 W CA 2.280 59.439 57.345 -0.310 0.000 1.264 90 W CB -0.561 28.607 29.460 -0.487 0.000 1.142 90 W HN 0.160 nan 8.180 nan 0.000 0.512 91 G N -0.034 108.895 108.800 0.215 0.000 2.440 91 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 91 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 91 G C 1.660 176.569 174.900 0.015 0.000 1.154 91 G CA 1.176 46.373 45.100 0.162 0.000 0.767 91 G HN 0.504 nan 8.290 nan 0.000 0.552 92 G N 0.130 108.915 108.800 -0.025 0.000 2.418 92 G HA2 -0.159 3.802 3.960 0.001 0.000 0.217 92 G HA3 -0.159 3.802 3.960 0.001 0.000 0.217 92 G C 1.815 176.658 174.900 -0.095 0.000 1.158 92 G CA 1.036 46.104 45.100 -0.053 0.000 0.771 92 G HN 0.518 nan 8.290 nan 0.000 0.545 93 Q N -1.016 118.685 119.800 -0.164 0.000 2.119 93 Q HA -0.110 4.230 4.340 0.001 0.000 0.201 93 Q C 2.228 178.050 176.000 -0.297 0.000 0.972 93 Q CA 1.264 56.949 55.803 -0.197 0.000 0.847 93 Q CB -0.288 28.297 28.738 -0.256 0.000 0.903 93 Q HN 0.655 nan 8.270 nan 0.000 0.433 94 Y N 2.021 121.955 120.300 -0.610 0.000 2.145 94 Y HA -0.214 4.337 4.550 0.001 0.000 0.286 94 Y C 1.800 177.492 175.900 -0.348 0.000 1.145 94 Y CA 1.532 59.243 58.100 -0.648 0.000 1.148 94 Y CB -0.163 37.715 38.460 -0.971 0.000 0.981 94 Y HN 0.077 nan 8.280 nan 0.000 0.507 95 N N -0.446 118.114 118.700 -0.234 0.000 2.120 95 N HA -0.242 4.499 4.740 0.001 0.000 0.188 95 N C 1.965 177.340 175.510 -0.226 0.000 1.024 95 N CA 1.811 54.721 53.050 -0.233 0.000 0.852 95 N CB -0.949 37.502 38.487 -0.060 0.000 1.003 95 N HN 0.655 nan 8.380 nan 0.000 0.424 96 H N 0.054 118.962 119.070 -0.270 0.000 2.352 96 H HA -0.076 4.481 4.556 0.001 0.000 0.299 96 H C 1.149 176.306 175.328 -0.285 0.000 1.097 96 H CA 1.636 57.545 56.048 -0.233 0.000 1.311 96 H CB 0.355 30.004 29.762 -0.188 0.000 1.377 96 H HN 0.137 nan 8.280 nan 0.000 0.504 97 T N 0.164 114.474 114.554 -0.405 0.000 2.812 97 T HA -0.087 4.263 4.350 0.001 0.000 0.264 97 T C 2.227 176.622 174.700 -0.508 0.000 1.042 97 T CA 1.060 62.868 62.100 -0.487 0.000 1.140 97 T CB -0.301 68.304 68.868 -0.438 0.000 0.870 97 T HN 0.126 nan 8.240 nan 0.000 0.445 98 V N 1.666 121.191 119.914 -0.649 0.000 2.343 98 V HA -0.199 3.922 4.120 0.001 0.000 0.247 98 V C 2.620 178.260 176.094 -0.756 0.000 1.051 98 V CA 1.620 63.454 62.300 -0.776 0.000 1.036 98 V CB -0.680 30.571 31.823 -0.953 0.000 0.654 98 V HN 0.502 nan 8.190 nan 0.000 0.451 99 Q N -0.486 119.017 119.800 -0.496 0.000 2.124 99 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 99 Q C 2.344 178.222 176.000 -0.203 0.000 0.977 99 Q CA 2.055 57.686 55.803 -0.287 0.000 0.850 99 Q CB -0.348 28.314 28.738 -0.127 0.000 0.901 99 Q HN 0.626 nan 8.270 nan 0.000 0.429 100 T N 1.321 115.726 114.554 -0.249 0.000 2.746 100 T HA -0.106 4.244 4.350 0.001 0.000 0.267 100 T C 1.827 176.378 174.700 -0.248 0.000 1.039 100 T CA 0.727 62.696 62.100 -0.219 0.000 1.142 100 T CB -0.167 68.529 68.868 -0.285 0.000 0.866 100 T HN 0.181 nan 8.240 nan 0.000 0.444 101 L N -0.096 120.917 121.223 -0.349 0.000 2.012 101 L HA -0.092 4.248 4.340 0.001 0.000 0.210 101 L C 2.400 179.040 176.870 -0.382 0.000 1.073 101 L CA 1.376 55.945 54.840 -0.451 0.000 0.748 101 L CB -0.426 41.356 42.059 -0.462 0.000 0.891 101 L HN 0.217 nan 8.230 nan 0.000 0.431 102 F N -0.092 119.687 119.950 -0.285 0.000 2.171 102 F HA -0.161 4.367 4.527 0.000 0.000 0.300 102 F C 2.627 178.396 175.800 -0.052 0.000 1.090 102 F CA 0.827 58.783 58.000 -0.073 0.000 1.293 102 F CB -1.462 37.544 39.000 0.010 0.000 1.013 102 F HN 0.071 nan 8.300 nan 0.000 0.486 103 A N 0.113 122.990 122.820 0.096 0.000 1.933 103 A HA -0.132 4.189 4.320 0.001 0.000 0.218 103 A C 2.375 179.964 177.584 0.008 0.000 1.175 103 A CA 1.235 53.298 52.037 0.043 0.000 0.628 103 A CB -1.027 17.974 19.000 0.000 0.000 0.814 103 A HN 0.370 nan 8.150 nan 0.000 0.444 104 L N -1.884 119.291 121.223 -0.080 0.000 2.093 104 L HA -0.122 4.218 4.340 0.001 0.000 0.208 104 L C 2.399 179.288 176.870 0.031 0.000 1.085 104 L CA 0.904 55.688 54.840 -0.092 0.000 0.755 104 L CB -0.493 41.439 42.059 -0.212 0.000 0.904 104 L HN 0.325 nan 8.230 nan 0.000 0.435 105 F N 0.694 120.672 119.950 0.047 0.000 2.134 105 F HA -0.197 4.331 4.527 0.001 0.000 0.299 105 F C 2.492 178.296 175.800 0.007 0.000 1.097 105 F CA 1.116 59.130 58.000 0.025 0.000 1.264 105 F CB -0.748 38.264 39.000 0.020 0.000 1.001 105 F HN -0.032 nan 8.300 nan 0.000 0.479 106 K N 0.210 120.732 120.400 0.202 0.000 2.057 106 K HA -0.209 4.112 4.320 0.001 0.000 0.207 106 K C 2.139 178.791 176.600 0.086 0.000 1.049 106 K CA 1.422 57.774 56.287 0.108 0.000 0.931 106 K CB -0.268 32.280 32.500 0.080 0.000 0.714 106 K HN 0.145 nan 8.250 nan 0.000 0.440 107 K N 1.075 121.522 120.400 0.078 0.000 2.103 107 K HA -0.173 4.148 4.320 0.001 0.000 0.207 107 K C 2.101 178.750 176.600 0.082 0.000 1.048 107 K CA 0.968 57.291 56.287 0.060 0.000 0.930 107 K CB -0.024 32.493 32.500 0.028 0.000 0.716 107 K HN 0.000 nan 8.250 nan 0.000 0.444 108 L N 1.594 122.876 121.223 0.099 0.000 2.072 108 L HA -0.086 4.254 4.340 0.001 0.000 0.205 108 L C 1.845 178.785 176.870 0.117 0.000 1.079 108 L CA 1.696 56.602 54.840 0.109 0.000 0.752 108 L CB -0.239 41.896 42.059 0.127 0.000 0.906 108 L HN 0.050 nan 8.230 nan 0.000 0.436 109 K N -0.810 119.643 120.400 0.088 0.000 2.097 109 K HA -0.154 4.166 4.320 0.001 0.000 0.205 109 K C 1.995 178.620 176.600 0.042 0.000 1.050 109 K CA 1.425 57.741 56.287 0.048 0.000 0.938 109 K CB -0.444 32.070 32.500 0.023 0.000 0.718 109 K HN 0.244 nan 8.250 nan 0.000 0.442 110 L N 0.842 122.100 121.223 0.057 0.000 2.056 110 L HA -0.180 4.160 4.340 0.001 0.000 0.207 110 L C 2.332 179.232 176.870 0.050 0.000 1.078 110 L CA 1.975 56.841 54.840 0.042 0.000 0.749 110 L CB -0.773 41.315 42.059 0.048 0.000 0.901 110 L HN 0.217 nan 8.230 nan 0.000 0.433 111 H N -0.511 118.556 119.070 -0.005 0.000 2.353 111 H HA -0.131 4.425 4.556 0.001 0.000 0.300 111 H C 1.983 177.297 175.328 -0.023 0.000 1.090 111 H CA 2.187 58.229 56.048 -0.011 0.000 1.327 111 H CB 0.010 29.771 29.762 -0.002 0.000 1.383 111 H HN 0.386 nan 8.280 nan 0.000 0.508 112 N N 0.273 118.972 118.700 -0.001 0.000 2.188 112 N HA -0.087 4.653 4.740 0.001 0.000 0.184 112 N C 1.983 177.416 175.510 -0.129 0.000 1.018 112 N CA 1.203 54.209 53.050 -0.074 0.000 0.858 112 N CB -0.591 37.898 38.487 0.003 0.000 0.989 112 N HN 0.537 nan 8.380 nan 0.000 0.426 113 A N 1.229 123.994 122.820 -0.092 0.000 1.898 113 A HA -0.060 4.260 4.320 0.001 0.000 0.216 113 A C 2.179 179.682 177.584 -0.136 0.000 1.181 113 A CA 1.160 53.135 52.037 -0.104 0.000 0.620 113 A CB -0.297 18.666 19.000 -0.060 0.000 0.819 113 A HN 0.078 nan 8.150 nan 0.000 0.442 114 M N -1.007 118.514 119.600 -0.132 0.000 2.175 114 M HA -0.075 4.405 4.480 0.001 0.000 0.264 114 M C 2.133 178.325 176.300 -0.180 0.000 1.063 114 M CA 1.614 56.834 55.300 -0.133 0.000 1.119 114 M CB -1.134 31.401 32.600 -0.107 0.000 1.377 114 M HN 0.479 nan 8.290 nan 0.000 0.415 115 R N 0.862 121.209 120.500 -0.256 0.000 2.075 115 R HA -0.069 4.271 4.340 0.001 0.000 0.232 115 R C 2.097 178.263 176.300 -0.223 0.000 1.126 115 R CA 1.123 57.072 56.100 -0.251 0.000 0.963 115 R CB -0.845 29.268 30.300 -0.313 0.000 0.858 115 R HN 0.296 nan 8.270 nan 0.000 0.435 116 L N 0.380 121.441 121.223 -0.269 0.000 2.017 116 L HA -0.122 4.219 4.340 0.001 0.000 0.208 116 L C 2.024 178.587 176.870 -0.511 0.000 1.073 116 L CA 1.940 56.524 54.840 -0.427 0.000 0.745 116 L CB -0.688 41.125 42.059 -0.411 0.000 0.894 116 L HN 0.345 nan 8.230 nan 0.000 0.432 117 I N 0.054 120.443 120.570 -0.301 0.000 2.286 117 I HA -0.334 3.837 4.170 0.001 0.000 0.248 117 I C 2.509 178.578 176.117 -0.079 0.000 1.115 117 I CA 1.229 62.428 61.300 -0.168 0.000 1.392 117 I CB -0.185 37.761 38.000 -0.090 0.000 1.065 117 I HN 0.282 nan 8.210 nan 0.000 0.418 118 K N 0.312 120.659 120.400 -0.089 0.000 2.155 118 K HA -0.145 4.176 4.320 0.001 0.000 0.203 118 K C 1.607 178.200 176.600 -0.011 0.000 1.052 118 K CA 1.157 57.422 56.287 -0.036 0.000 0.948 118 K CB -0.096 32.376 32.500 -0.047 0.000 0.728 118 K HN 0.243 nan 8.250 nan 0.000 0.448 119 D N 0.279 120.650 120.400 -0.049 0.000 2.117 119 D HA -0.133 4.508 4.640 0.001 0.000 0.198 119 D C 1.796 178.196 176.300 0.167 0.000 0.982 119 D CA 1.218 55.225 54.000 0.012 0.000 0.828 119 D CB -0.236 40.547 40.800 -0.028 0.000 0.967 119 D HN 0.319 nan 8.370 nan 0.000 0.464 120 Y N 0.429 120.713 120.300 -0.026 0.000 2.200 120 Y HA -0.151 4.399 4.550 0.001 0.000 0.290 120 Y C 2.579 178.483 175.900 0.006 0.000 1.137 120 Y CA 0.029 58.120 58.100 -0.014 0.000 1.163 120 Y CB -0.013 38.441 38.460 -0.010 0.000 0.988 120 Y HN -0.175 nan 8.280 nan 0.000 0.518 121 V N -0.702 119.320 119.914 0.179 0.000 2.295 121 V HA -0.333 3.787 4.120 0.001 0.000 0.246 121 V C 2.492 178.664 176.094 0.130 0.000 1.049 121 V CA 2.101 64.477 62.300 0.125 0.000 1.024 121 V CB -0.765 31.109 31.823 0.085 0.000 0.648 121 V HN 0.370 nan 8.190 nan 0.000 0.447 122 S N -0.810 114.957 115.700 0.111 0.000 2.370 122 S HA -0.293 4.177 4.470 0.001 0.000 0.226 122 S C 2.092 176.751 174.600 0.098 0.000 1.033 122 S CA 2.192 60.465 58.200 0.122 0.000 1.011 122 S CB -0.305 62.915 63.200 0.033 0.000 0.852 122 S HN 0.730 nan 8.310 nan 0.000 0.457 123 E N 0.021 120.235 120.200 0.024 0.000 2.077 123 E HA -0.181 4.169 4.350 0.001 0.000 0.193 123 E C 1.473 178.108 176.600 0.058 0.000 0.989 123 E CA 1.560 57.950 56.400 -0.018 0.000 0.800 123 E CB -0.193 29.494 29.700 -0.023 0.000 0.746 123 E HN 0.491 nan 8.360 nan 0.000 0.452 124 D N 0.516 120.972 120.400 0.092 0.000 2.097 124 D HA -0.151 4.490 4.640 0.001 0.000 0.195 124 D C 2.079 178.514 176.300 0.225 0.000 0.989 124 D CA 0.898 54.972 54.000 0.124 0.000 0.827 124 D CB -0.201 40.685 40.800 0.143 0.000 0.966 124 D HN 0.269 nan 8.370 nan 0.000 0.456 125 L N -0.073 121.314 121.223 0.274 0.000 2.201 125 L HA -0.134 4.207 4.340 0.001 0.000 0.212 125 L C 2.090 179.124 176.870 0.274 0.000 1.105 125 L CA 0.786 55.832 54.840 0.344 0.000 0.775 125 L CB -0.421 41.776 42.059 0.229 0.000 0.913 125 L HN 0.078 nan 8.230 nan 0.000 0.440 126 H N 0.801 119.911 119.070 0.068 0.000 2.518 126 H HA -0.138 4.419 4.556 0.001 0.000 0.289 126 H C 1.964 177.260 175.328 -0.052 0.000 1.051 126 H CA 1.066 57.124 56.048 0.017 0.000 1.280 126 H CB -0.029 29.735 29.762 0.003 0.000 1.380 126 H HN 0.384 nan 8.280 nan 0.000 0.566 127 K N -0.486 119.861 120.400 -0.089 0.000 2.487 127 K HA -0.037 4.284 4.320 0.001 0.000 0.192 127 K C 0.147 176.505 176.600 -0.404 0.000 1.027 127 K CA 0.761 56.877 56.287 -0.286 0.000 1.054 127 K CB 0.175 32.438 32.500 -0.394 0.000 0.824 127 K HN 0.345 nan 8.250 nan 0.000 0.510 128 Y N 0.672 120.972 120.300 -0.001 0.000 2.507 128 Y HA 0.282 4.833 4.550 0.001 0.000 0.254 128 Y C 0.601 176.479 175.900 -0.035 0.000 1.171 128 Y CA -0.958 57.133 58.100 -0.014 0.000 1.238 128 Y CB 0.525 38.980 38.460 -0.009 0.000 1.148 128 Y HN -0.032 nan 8.280 nan 0.000 0.525 129 I N 0.000 120.591 120.570 0.035 0.000 2.984 129 I HA 0.000 4.170 4.170 0.001 0.000 0.288 129 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 129 I CB 0.000 37.918 38.000 -0.137 0.000 1.214 129 I HN 0.000 nan 8.210 nan 0.000 0.494