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 1gk7_1_A DATA FIRST_RESID 100 DATA SEQUENCE GSNEKVELQE LNDRFANYID KVRFLEQQNK ILLAELEQL 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 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 100 G C 0.000 174.900 174.900 -0.000 0.000 0.946 100 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 101 S N 0.137 115.837 115.700 0.000 0.000 2.393 101 S HA -0.309 4.162 4.470 0.001 0.000 0.234 101 S C 1.773 176.374 174.600 0.002 0.000 1.064 101 S CA 2.616 60.817 58.200 0.001 0.000 1.088 101 S CB -0.722 62.478 63.200 0.001 0.000 0.939 101 S HN 0.572 nan 8.310 nan 0.000 0.448 102 N N 1.200 119.901 118.700 0.001 0.000 2.106 102 N HA -0.034 4.707 4.740 0.001 0.000 0.188 102 N C 1.956 177.467 175.510 0.002 0.000 1.029 102 N CA 1.284 54.334 53.050 0.002 0.000 0.848 102 N CB -0.262 38.225 38.487 0.001 0.000 1.007 102 N HN 0.344 nan 8.380 nan 0.000 0.423 103 E N 1.235 121.435 120.200 0.000 0.000 2.110 103 E HA -0.198 4.152 4.350 0.001 0.000 0.193 103 E C 1.715 178.315 176.600 0.000 0.000 0.988 103 E CA 0.944 57.344 56.400 -0.000 0.000 0.804 103 E CB -0.036 29.663 29.700 -0.002 0.000 0.745 103 E HN 0.321 nan 8.360 nan 0.000 0.458 104 K N 0.331 120.731 120.400 0.001 0.000 2.026 104 K HA -0.120 4.201 4.320 0.001 0.000 0.208 104 K C 2.158 178.760 176.600 0.004 0.000 1.048 104 K CA 1.426 57.714 56.287 0.002 0.000 0.929 104 K CB -0.243 32.258 32.500 0.002 0.000 0.713 104 K HN 0.060 nan 8.250 nan 0.000 0.439 105 V N 1.563 121.480 119.914 0.005 0.000 2.343 105 V HA -0.222 3.898 4.120 0.001 0.000 0.247 105 V C 2.190 178.289 176.094 0.008 0.000 1.051 105 V CA 2.368 64.672 62.300 0.007 0.000 1.036 105 V CB -0.324 31.502 31.823 0.006 0.000 0.654 105 V HN 0.518 nan 8.190 nan 0.000 0.451 106 E N -0.212 119.992 120.200 0.006 0.000 2.058 106 E HA -0.241 4.110 4.350 0.001 0.000 0.194 106 E C 2.180 178.784 176.600 0.007 0.000 0.997 106 E CA 2.202 58.605 56.400 0.006 0.000 0.801 106 E CB -0.285 29.417 29.700 0.003 0.000 0.746 106 E HN 0.693 nan 8.360 nan 0.000 0.450 107 L N 0.369 121.595 121.223 0.005 0.000 2.141 107 L HA -0.162 4.179 4.340 0.001 0.000 0.209 107 L C 2.810 179.687 176.870 0.011 0.000 1.094 107 L CA 0.977 55.819 54.840 0.003 0.000 0.763 107 L CB -0.344 41.714 42.059 -0.002 0.000 0.908 107 L HN 0.218 nan 8.230 nan 0.000 0.437 108 Q N 0.624 120.431 119.800 0.013 0.000 2.079 108 Q HA -0.245 4.095 4.340 0.001 0.000 0.200 108 Q C 2.020 178.037 176.000 0.028 0.000 0.974 108 Q CA 1.753 57.567 55.803 0.020 0.000 0.840 108 Q CB -0.055 28.693 28.738 0.016 0.000 0.898 108 Q HN 0.427 nan 8.270 nan 0.000 0.430 109 E N -0.805 119.410 120.200 0.025 0.000 2.077 109 E HA -0.200 4.151 4.350 0.001 0.000 0.193 109 E C 1.820 178.447 176.600 0.043 0.000 0.989 109 E CA 1.117 57.535 56.400 0.030 0.000 0.800 109 E CB -0.174 29.540 29.700 0.023 0.000 0.746 109 E HN 0.376 nan 8.360 nan 0.000 0.452 110 L N 1.987 123.233 121.223 0.038 0.000 2.017 110 L HA -0.201 4.139 4.340 0.001 0.000 0.208 110 L C 2.048 178.970 176.870 0.086 0.000 1.073 110 L CA 1.961 56.830 54.840 0.049 0.000 0.745 110 L CB -0.881 41.190 42.059 0.020 0.000 0.894 110 L HN 0.206 nan 8.230 nan 0.000 0.432 111 N N -0.757 117.984 118.700 0.068 0.000 2.104 111 N HA -0.220 4.521 4.740 0.001 0.000 0.190 111 N C 1.301 176.895 175.510 0.139 0.000 1.024 111 N CA 1.739 54.846 53.050 0.096 0.000 0.853 111 N CB -0.016 38.505 38.487 0.056 0.000 1.008 111 N HN 0.439 nan 8.380 nan 0.000 0.424 112 D N 0.382 120.838 120.400 0.095 0.000 2.123 112 D HA -0.059 4.581 4.640 0.001 0.000 0.200 112 D C 2.057 178.411 176.300 0.090 0.000 0.976 112 D CA 0.774 54.823 54.000 0.080 0.000 0.831 112 D CB -0.174 40.657 40.800 0.051 0.000 0.974 112 D HN 0.290 nan 8.370 nan 0.000 0.469 113 R N -0.479 120.080 120.500 0.098 0.000 2.092 113 R HA -0.065 4.276 4.340 0.001 0.000 0.231 113 R C 2.206 178.586 176.300 0.134 0.000 1.119 113 R CA 0.536 56.694 56.100 0.097 0.000 0.970 113 R CB -0.377 29.973 30.300 0.083 0.000 0.864 113 R HN 0.182 nan 8.270 nan 0.000 0.440 114 F N 1.505 121.486 119.950 0.052 0.000 2.146 114 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 114 F C 2.281 178.148 175.800 0.111 0.000 1.096 114 F CA 1.222 59.267 58.000 0.074 0.000 1.275 114 F CB -0.277 38.742 39.000 0.032 0.000 1.008 114 F HN -0.029 nan 8.300 nan 0.000 0.480 115 A N 0.642 123.545 122.820 0.138 0.000 1.883 115 A HA -0.251 4.069 4.320 0.001 0.000 0.217 115 A C 2.078 179.630 177.584 -0.054 0.000 1.186 115 A CA 2.085 54.149 52.037 0.045 0.000 0.624 115 A CB -0.986 18.067 19.000 0.087 0.000 0.822 115 A HN 0.509 nan 8.150 nan 0.000 0.444 116 N N -1.517 117.171 118.700 -0.021 0.000 2.120 116 N HA -0.164 4.576 4.740 0.001 0.000 0.188 116 N C 1.600 177.061 175.510 -0.081 0.000 1.024 116 N CA 1.694 54.722 53.050 -0.036 0.000 0.852 116 N CB -0.691 37.795 38.487 -0.003 0.000 1.003 116 N HN 0.674 nan 8.380 nan 0.000 0.424 117 Y N 1.100 121.274 120.300 -0.211 0.000 2.114 117 Y HA -0.155 4.396 4.550 0.001 0.000 0.284 117 Y C 2.339 178.054 175.900 -0.307 0.000 1.143 117 Y CA 1.256 59.206 58.100 -0.250 0.000 1.135 117 Y CB -0.431 37.852 38.460 -0.294 0.000 0.980 117 Y HN -0.058 nan 8.280 nan 0.000 0.499 118 I N 0.505 120.854 120.570 -0.369 0.000 2.286 118 I HA -0.274 3.897 4.170 0.001 0.000 0.248 118 I C 1.771 177.778 176.117 -0.184 0.000 1.115 118 I CA 1.725 62.836 61.300 -0.316 0.000 1.392 118 I CB -0.587 37.183 38.000 -0.383 0.000 1.065 118 I HN 0.228 nan 8.210 nan 0.000 0.418 119 D N 0.427 120.737 120.400 -0.149 0.000 2.117 119 D HA -0.240 4.400 4.640 0.001 0.000 0.197 119 D C 2.126 178.382 176.300 -0.073 0.000 0.987 119 D CA 1.260 55.213 54.000 -0.079 0.000 0.829 119 D CB -0.253 40.507 40.800 -0.067 0.000 0.961 119 D HN 0.380 nan 8.370 nan 0.000 0.460 120 K N 0.828 121.140 120.400 -0.146 0.000 2.002 120 K HA -0.127 4.194 4.320 0.001 0.000 0.209 120 K C 2.108 178.645 176.600 -0.106 0.000 1.048 120 K CA 1.560 57.773 56.287 -0.123 0.000 0.930 120 K CB 0.010 32.386 32.500 -0.207 0.000 0.714 120 K HN 0.126 nan 8.250 nan 0.000 0.438 121 V N -1.100 118.653 119.914 -0.268 0.000 2.515 121 V HA -0.133 3.987 4.120 0.001 0.000 0.250 121 V C 2.120 178.162 176.094 -0.087 0.000 1.058 121 V CA 1.339 63.514 62.300 -0.208 0.000 1.064 121 V CB -0.715 30.932 31.823 -0.294 0.000 0.675 121 V HN 0.239 nan 8.190 nan 0.000 0.461 122 R N -0.484 119.984 120.500 -0.054 0.000 2.075 122 R HA -0.018 4.323 4.340 0.001 0.000 0.232 122 R C 2.152 178.459 176.300 0.011 0.000 1.126 122 R CA 1.952 58.045 56.100 -0.012 0.000 0.963 122 R CB -0.583 29.721 30.300 0.007 0.000 0.858 122 R HN 0.607 nan 8.270 nan 0.000 0.435 123 F N 1.455 121.358 119.950 -0.078 0.000 2.102 123 F HA -0.154 4.374 4.527 0.002 0.000 0.298 123 F C 1.761 177.525 175.800 -0.060 0.000 1.105 123 F CA 1.461 59.423 58.000 -0.063 0.000 1.239 123 F CB -0.227 38.733 39.000 -0.067 0.000 0.991 123 F HN -0.103 nan 8.300 nan 0.000 0.474 124 L N 0.060 121.202 121.223 -0.135 0.000 2.141 124 L HA -0.167 4.174 4.340 0.001 0.000 0.209 124 L C 2.408 179.149 176.870 -0.216 0.000 1.094 124 L CA 1.527 56.234 54.840 -0.222 0.000 0.763 124 L CB -0.772 41.248 42.059 -0.065 0.000 0.908 124 L HN 0.178 nan 8.230 nan 0.000 0.437 125 E N 0.479 120.589 120.200 -0.150 0.000 2.072 125 E HA -0.272 4.078 4.350 0.001 0.000 0.191 125 E C 2.098 178.611 176.600 -0.145 0.000 0.985 125 E CA 1.370 57.701 56.400 -0.114 0.000 0.801 125 E CB -0.039 29.621 29.700 -0.067 0.000 0.750 125 E HN 0.331 nan 8.360 nan 0.000 0.452 126 Q N 0.025 119.710 119.800 -0.192 0.000 2.084 126 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 126 Q C 2.151 178.001 176.000 -0.250 0.000 0.978 126 Q CA 2.075 57.761 55.803 -0.194 0.000 0.844 126 Q CB -0.291 28.327 28.738 -0.200 0.000 0.898 126 Q HN 0.279 nan 8.270 nan 0.000 0.426 127 Q N 0.084 119.640 119.800 -0.406 0.000 2.124 127 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 127 Q C 1.456 177.339 176.000 -0.196 0.000 0.977 127 Q CA 2.048 57.637 55.803 -0.356 0.000 0.850 127 Q CB -0.119 28.326 28.738 -0.488 0.000 0.901 127 Q HN 0.595 nan 8.270 nan 0.000 0.429 128 N N -0.650 117.952 118.700 -0.163 0.000 2.104 128 N HA -0.167 4.573 4.740 0.001 0.000 0.190 128 N C 1.455 176.917 175.510 -0.081 0.000 1.024 128 N CA 1.251 54.241 53.050 -0.101 0.000 0.853 128 N CB -0.027 38.412 38.487 -0.081 0.000 1.008 128 N HN 0.169 nan 8.380 nan 0.000 0.424 129 K N 0.656 121.004 120.400 -0.086 0.000 2.097 129 K HA -0.024 4.297 4.320 0.001 0.000 0.205 129 K C 1.947 178.510 176.600 -0.061 0.000 1.050 129 K CA 0.778 57.027 56.287 -0.064 0.000 0.938 129 K CB -0.032 32.432 32.500 -0.059 0.000 0.718 129 K HN 0.198 nan 8.250 nan 0.000 0.442 130 I N 1.235 121.758 120.570 -0.078 0.000 2.179 130 I HA -0.295 3.876 4.170 0.001 0.000 0.242 130 I C 2.192 178.278 176.117 -0.052 0.000 1.088 130 I CA 1.228 62.490 61.300 -0.064 0.000 1.357 130 I CB -0.260 37.693 38.000 -0.078 0.000 1.051 130 I HN 0.092 nan 8.210 nan 0.000 0.409 131 L N -0.172 121.015 121.223 -0.060 0.000 2.012 131 L HA -0.252 4.089 4.340 0.001 0.000 0.210 131 L C 2.581 179.431 176.870 -0.034 0.000 1.073 131 L CA 1.101 55.915 54.840 -0.044 0.000 0.748 131 L CB -0.611 41.419 42.059 -0.047 0.000 0.891 131 L HN 0.265 nan 8.230 nan 0.000 0.431 132 L N 0.068 121.269 121.223 -0.037 0.000 2.012 132 L HA -0.208 4.133 4.340 0.001 0.000 0.210 132 L C 2.621 179.477 176.870 -0.023 0.000 1.073 132 L CA 2.089 56.913 54.840 -0.028 0.000 0.748 132 L CB -0.645 41.397 42.059 -0.028 0.000 0.891 132 L HN 0.183 nan 8.230 nan 0.000 0.431 133 A N -1.051 121.754 122.820 -0.026 0.000 1.898 133 A HA -0.208 4.113 4.320 0.001 0.000 0.216 133 A C 2.148 179.721 177.584 -0.018 0.000 1.181 133 A CA 1.683 53.708 52.037 -0.021 0.000 0.620 133 A CB -0.592 18.395 19.000 -0.022 0.000 0.819 133 A HN 0.596 nan 8.150 nan 0.000 0.442 134 E N -0.151 120.037 120.200 -0.020 0.000 2.077 134 E HA -0.141 4.210 4.350 0.001 0.000 0.193 134 E C 1.856 178.448 176.600 -0.013 0.000 0.989 134 E CA 1.200 57.590 56.400 -0.016 0.000 0.800 134 E CB -0.280 29.410 29.700 -0.017 0.000 0.746 134 E HN 0.614 nan 8.360 nan 0.000 0.452 135 L N 0.719 121.933 121.223 -0.015 0.000 2.217 135 L HA -0.133 4.208 4.340 0.001 0.000 0.211 135 L C 1.880 178.743 176.870 -0.010 0.000 1.107 135 L CA 0.908 55.741 54.840 -0.012 0.000 0.783 135 L CB -0.122 41.929 42.059 -0.013 0.000 0.919 135 L HN 0.076 nan 8.230 nan 0.000 0.442 136 E N -0.328 119.866 120.200 -0.011 0.000 2.511 136 E HA -0.135 4.216 4.350 0.001 0.000 0.196 136 E C 1.450 178.045 176.600 -0.008 0.000 1.066 136 E CA 0.169 56.563 56.400 -0.010 0.000 0.871 136 E CB 0.153 29.847 29.700 -0.010 0.000 0.863 136 E HN 0.520 nan 8.360 nan 0.000 0.520 137 Q N 0.641 120.436 119.800 -0.008 0.000 2.320 137 Q HA 0.111 4.452 4.340 0.001 0.000 0.201 137 Q C 0.912 176.908 176.000 -0.006 0.000 0.910 137 Q CA -0.222 55.577 55.803 -0.007 0.000 0.946 137 Q CB 0.006 28.740 28.738 -0.007 0.000 1.062 137 Q HN 0.356 nan 8.270 nan 0.000 0.503 138 L N 0.000 121.219 121.223 -0.006 0.000 2.949 138 L HA 0.000 4.341 4.340 0.001 0.000 0.249 138 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 138 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502