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 2kj4_1_B DATA FIRST_RESID 99 DATA SEQUENCE GSVEKLTADA ELQRLKNERH EEAELERLKS EY 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 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 99 G C 0.000 174.900 174.900 -0.000 0.000 0.946 99 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 100 S N 1.670 117.370 115.700 -0.000 0.000 2.693 100 S HA 0.316 4.786 4.470 -0.001 0.000 0.276 100 S C 1.287 175.887 174.600 -0.001 0.000 1.192 100 S CA -0.793 57.407 58.200 -0.001 0.000 0.994 100 S CB 1.174 64.374 63.200 -0.001 0.000 1.012 100 S HN 0.133 8.443 8.310 -0.000 0.000 0.550 101 V N -2.140 117.774 119.914 -0.001 0.000 3.413 101 V HA 0.230 4.349 4.120 -0.002 0.000 0.344 101 V C -1.232 174.860 176.094 -0.002 0.000 1.225 101 V CA 0.381 62.680 62.300 -0.002 0.000 1.324 101 V CB -1.386 30.436 31.823 -0.002 0.000 1.161 101 V HN 0.136 8.325 8.190 -0.001 0.000 0.432 102 E N 0.356 120.555 120.200 -0.001 0.000 2.390 102 E HA 0.168 4.517 4.350 -0.002 0.000 0.280 102 E C -1.747 174.853 176.600 -0.000 0.000 0.992 102 E CA -0.789 55.611 56.400 -0.001 0.000 0.790 102 E CB 2.615 32.315 29.700 -0.001 0.000 1.248 102 E HN -0.796 7.467 8.360 -0.001 0.096 0.447 103 K N 2.748 123.148 120.400 0.000 0.000 2.546 103 K HA -0.043 4.278 4.320 0.001 0.000 0.198 103 K C -0.153 176.448 176.600 0.001 0.000 1.028 103 K CA 0.770 57.057 56.287 0.001 0.000 1.150 103 K CB -0.274 32.227 32.500 0.001 0.000 0.876 103 K HN 0.502 8.751 8.250 -0.000 0.000 0.508 104 L N -4.446 116.778 121.223 0.000 0.000 4.291 104 L HA -0.320 4.128 4.340 -0.000 -0.108 0.413 104 L C -1.234 175.636 176.870 0.000 0.000 1.162 104 L CA 1.131 55.971 54.840 0.000 0.000 0.961 104 L CB -1.735 40.324 42.059 0.000 0.000 2.095 104 L HN -0.226 7.874 8.230 -0.000 0.130 0.838 105 T N -2.178 112.376 114.554 0.001 0.000 3.041 105 T HA 0.148 4.498 4.350 0.001 0.000 0.321 105 T C -0.763 173.937 174.700 0.001 0.000 1.184 105 T CA -0.835 61.266 62.100 0.001 0.000 1.050 105 T CB 1.684 70.552 68.868 0.002 0.000 1.159 105 T HN -0.730 7.462 8.240 0.001 0.048 0.469 106 A N 7.528 130.349 122.820 0.001 0.000 1.930 106 A HA -0.189 4.130 4.320 -0.000 0.000 0.217 106 A C 1.174 178.759 177.584 0.001 0.000 1.175 106 A CA 2.732 54.769 52.037 0.000 0.000 0.627 106 A CB 0.045 19.045 19.000 0.000 0.000 0.815 106 A HN 0.653 8.803 8.150 0.001 0.000 0.443 107 D N -1.794 118.607 120.400 0.003 0.000 2.123 107 D HA -0.305 4.338 4.640 0.005 0.000 0.196 107 D C 1.427 177.730 176.300 0.005 0.000 0.992 107 D CA 3.640 57.643 54.000 0.005 0.000 0.833 107 D CB -0.084 40.719 40.800 0.005 0.000 0.954 107 D HN -0.278 8.094 8.370 0.002 0.000 0.455 108 A N -1.225 121.598 122.820 0.004 0.000 1.930 108 A HA -0.231 4.093 4.320 0.007 0.000 0.217 108 A C 2.188 179.775 177.584 0.003 0.000 1.175 108 A CA 2.983 55.023 52.037 0.005 0.000 0.627 108 A CB -0.524 18.479 19.000 0.004 0.000 0.815 108 A HN -0.439 7.705 8.150 0.003 0.009 0.443 109 E N -0.507 119.694 120.200 0.001 0.000 2.072 109 E HA -0.257 4.091 4.350 -0.002 0.000 0.191 109 E C 2.155 178.753 176.600 -0.003 0.000 0.985 109 E CA 2.397 58.796 56.400 -0.002 0.000 0.801 109 E CB -0.302 29.396 29.700 -0.003 0.000 0.750 109 E HN -0.680 7.602 8.360 0.001 0.078 0.452 110 L N -0.729 120.493 121.223 -0.001 0.000 1.990 110 L HA -0.505 3.832 4.340 -0.005 0.000 0.213 110 L C 2.506 179.378 176.870 0.004 0.000 1.072 110 L CA 3.256 58.096 54.840 -0.000 0.000 0.755 110 L CB -0.373 41.688 42.059 0.004 0.000 0.889 110 L HN 0.569 8.685 8.230 0.001 0.114 0.432 111 Q N -2.945 116.862 119.800 0.011 0.000 2.084 111 Q HA -0.407 3.953 4.340 0.033 0.000 0.202 111 Q C 2.350 178.360 176.000 0.016 0.000 0.978 111 Q CA 3.099 58.914 55.803 0.021 0.000 0.844 111 Q CB -0.653 28.098 28.738 0.021 0.000 0.898 111 Q HN 0.195 8.471 8.270 0.009 0.000 0.426 112 R N 0.063 120.567 120.500 0.006 0.000 2.073 112 R HA -0.280 4.064 4.340 0.007 0.000 0.234 112 R C 2.423 178.715 176.300 -0.014 0.000 1.134 112 R CA 2.491 58.591 56.100 0.001 0.000 0.952 112 R CB -0.395 29.904 30.300 -0.001 0.000 0.850 112 R HN -0.058 8.135 8.270 0.004 0.080 0.433 113 L N -1.327 119.883 121.223 -0.022 0.000 2.093 113 L HA -0.358 3.957 4.340 -0.042 0.000 0.208 113 L C 1.928 178.748 176.870 -0.083 0.000 1.085 113 L CA 3.066 57.880 54.840 -0.043 0.000 0.755 113 L CB -0.544 41.493 42.059 -0.036 0.000 0.904 113 L HN 0.431 8.652 8.230 -0.015 0.000 0.435 114 K N -0.091 120.266 120.400 -0.072 0.000 2.025 114 K HA -0.424 3.758 4.320 -0.230 0.000 0.207 114 K C 2.407 178.895 176.600 -0.187 0.000 1.049 114 K CA 3.731 59.937 56.287 -0.135 0.000 0.933 114 K CB -0.248 32.258 32.500 0.010 0.000 0.714 114 K HN 0.095 8.242 8.250 -0.033 0.083 0.438 115 N N -0.764 117.934 118.700 -0.004 0.000 2.104 115 N HA -0.315 4.526 4.740 0.169 0.000 0.190 115 N C 1.936 177.445 175.510 -0.001 0.000 1.024 115 N CA 3.143 56.227 53.050 0.056 0.000 0.853 115 N CB -0.425 38.093 38.487 0.051 0.000 1.008 115 N HN 0.240 8.512 8.380 0.012 0.114 0.424 116 E N 1.875 122.049 120.200 -0.043 0.000 2.023 116 E HA -0.387 4.082 4.350 -0.021 -0.131 0.196 116 E C 2.529 179.082 176.600 -0.077 0.000 1.003 116 E CA 3.253 59.625 56.400 -0.046 0.000 0.809 116 E CB -0.031 29.641 29.700 -0.046 0.000 0.755 116 E HN 0.354 8.498 8.360 -0.043 0.190 0.449 117 R N -1.863 118.540 120.500 -0.162 0.000 2.105 117 R HA -0.369 3.898 4.340 -0.122 0.000 0.239 117 R C 2.950 179.131 176.300 -0.199 0.000 1.135 117 R CA 3.354 59.328 56.100 -0.211 0.000 0.967 117 R CB -0.167 29.940 30.300 -0.323 0.000 0.861 117 R HN -0.079 8.089 8.270 -0.170 0.000 0.442 118 H N -0.949 118.119 119.070 -0.002 0.000 2.389 118 H HA -0.128 4.427 4.556 -0.002 0.000 0.299 118 H C 2.685 178.012 175.328 -0.002 0.000 1.081 118 H CA 2.066 58.113 56.048 -0.002 0.000 1.345 118 H CB -0.441 29.320 29.762 -0.002 0.000 1.393 118 H HN 0.142 8.097 8.280 -0.368 0.105 0.520 119 E N -0.116 120.133 120.200 0.081 0.000 2.051 119 E HA -0.374 4.009 4.350 0.055 0.000 0.192 119 E C 2.469 179.087 176.600 0.029 0.000 0.991 119 E CA 3.247 59.675 56.400 0.047 0.000 0.799 119 E CB -0.088 29.628 29.700 0.026 0.000 0.748 119 E HN 0.273 8.491 8.360 0.059 0.177 0.449 120 E N -1.039 119.166 120.200 0.009 0.000 2.097 120 E HA -0.366 3.985 4.350 0.002 0.000 0.196 120 E C 2.396 179.005 176.600 0.015 0.000 1.000 120 E CA 2.955 59.356 56.400 0.002 0.000 0.804 120 E CB -0.655 29.034 29.700 -0.019 0.000 0.740 120 E HN 0.155 8.448 8.360 -0.006 0.063 0.454 121 A N -0.766 122.074 122.820 0.034 0.000 1.877 121 A HA -0.267 4.070 4.320 0.029 0.000 0.216 121 A C 2.447 180.052 177.584 0.035 0.000 1.186 121 A CA 3.387 55.450 52.037 0.044 0.000 0.620 121 A CB -0.881 18.172 19.000 0.088 0.000 0.822 121 A HN 0.003 8.166 8.150 0.042 0.012 0.443 122 E N -1.236 118.988 120.200 0.040 0.000 2.106 122 E HA -0.262 4.102 4.350 0.023 0.000 0.192 122 E C 2.659 179.271 176.600 0.019 0.000 0.984 122 E CA 2.437 58.854 56.400 0.028 0.000 0.806 122 E CB -0.310 29.408 29.700 0.030 0.000 0.750 122 E HN -0.676 7.717 8.360 0.055 0.000 0.458 123 L N -0.598 120.636 121.223 0.019 0.000 2.046 123 L HA -0.332 4.016 4.340 0.012 0.000 0.208 123 L C 2.399 179.275 176.870 0.011 0.000 1.077 123 L CA 3.512 58.360 54.840 0.013 0.000 0.747 123 L CB -0.387 41.678 42.059 0.010 0.000 0.896 123 L HN 0.621 8.754 8.230 0.023 0.111 0.432 124 E N -0.877 119.329 120.200 0.010 0.000 2.072 124 E HA -0.307 4.046 4.350 0.005 0.000 0.191 124 E C 2.486 179.089 176.600 0.006 0.000 0.985 124 E CA 2.900 59.304 56.400 0.006 0.000 0.801 124 E CB -0.329 29.374 29.700 0.005 0.000 0.750 124 E HN 0.356 8.535 8.360 0.012 0.188 0.452 125 R N -0.547 119.958 120.500 0.008 0.000 2.096 125 R HA -0.245 4.096 4.340 0.002 0.000 0.235 125 R C 1.622 177.927 176.300 0.008 0.000 1.127 125 R CA 2.915 59.018 56.100 0.006 0.000 0.968 125 R CB -0.144 30.161 30.300 0.009 0.000 0.861 125 R HN -0.092 8.078 8.270 0.012 0.108 0.440 126 L N -2.315 118.914 121.223 0.010 0.000 2.109 126 L HA -0.123 4.224 4.340 0.012 0.000 0.207 126 L C 1.573 178.451 176.870 0.013 0.000 1.086 126 L CA 2.514 57.361 54.840 0.012 0.000 0.760 126 L CB 0.133 42.199 42.059 0.011 0.000 0.910 126 L HN -0.266 7.878 8.230 0.011 0.093 0.437 127 K N -1.377 119.030 120.400 0.012 0.000 2.097 127 K HA -0.205 4.124 4.320 0.015 0.000 0.205 127 K C 0.798 177.408 176.600 0.017 0.000 1.050 127 K CA 1.960 58.255 56.287 0.013 0.000 0.938 127 K CB 0.541 33.047 32.500 0.010 0.000 0.718 127 K HN 0.103 8.162 8.250 0.010 0.197 0.442 128 S N -0.674 115.033 115.700 0.011 0.000 2.409 128 S HA 0.071 4.551 4.470 0.017 0.000 0.308 128 S C 0.030 174.642 174.600 0.019 0.000 1.080 128 S CA 0.501 58.706 58.200 0.009 0.000 1.081 128 S CB -0.400 62.792 63.200 -0.012 0.000 1.009 128 S HN -0.297 8.018 8.310 0.008 0.000 0.502 129 E N 5.654 125.882 120.200 0.046 0.000 2.038 129 E HA -0.063 4.315 4.350 0.047 0.000 0.190 129 E C 0.017 176.679 176.600 0.104 0.000 0.967 129 E CA 1.372 57.812 56.400 0.067 0.000 0.816 129 E CB 0.281 30.026 29.700 0.075 0.000 0.784 129 E HN 0.167 8.560 8.360 0.055 0.000 0.456 130 Y N 0.000 120.301 120.300 0.002 0.000 0.000 130 Y HA 0.000 4.551 4.550 0.002 0.000 0.000 130 Y CA 0.000 58.101 58.100 0.002 0.000 0.000 130 Y CB 0.000 38.461 38.460 0.002 0.000 0.000 130 Y HN 0.000 8.398 8.280 0.196 0.000 0.000