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 2pg1_1_J DATA FIRST_RESID 110 DATA SEQUENCE IKLGMAKITQ VDFPPREIVT YTKETQTPV 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 110 I HA 0.000 nan 4.170 nan 0.000 0.288 110 I C 0.000 176.116 176.117 -0.002 0.000 1.063 110 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 110 I CB 0.000 nan 38.000 nan 0.000 1.214 111 K N 5.753 126.152 120.400 -0.002 0.000 2.250 111 K HA 0.776 5.096 4.320 0.000 0.000 0.285 111 K C -0.625 175.974 176.600 -0.002 0.000 1.097 111 K CA -0.127 56.159 56.287 -0.002 0.000 0.913 111 K CB 0.319 32.818 32.500 -0.002 0.000 1.179 111 K HN 0.734 nan 8.250 nan 0.000 0.462 112 L N 2.910 124.132 121.223 -0.002 0.000 2.357 112 L HA 0.705 5.045 4.340 0.000 0.000 0.273 112 L C 0.680 177.548 176.870 -0.003 0.000 1.080 112 L CA -0.651 54.187 54.840 -0.002 0.000 0.803 112 L CB 1.696 43.753 42.059 -0.002 0.000 1.174 112 L HN 0.815 nan 8.230 nan 0.000 0.443 113 G N 2.034 110.832 108.800 -0.003 0.000 2.646 113 G HA2 0.469 4.429 3.960 0.000 0.000 0.291 113 G HA3 0.469 4.429 3.960 0.000 0.000 0.291 113 G C -0.985 173.912 174.900 -0.004 0.000 1.445 113 G CA -0.862 44.236 45.100 -0.004 0.000 0.814 113 G HN 0.175 nan 8.290 nan 0.000 0.495 114 M N 0.664 120.262 119.600 -0.005 0.000 2.245 114 M HA 0.505 4.985 4.480 0.000 0.000 0.330 114 M C 0.787 177.084 176.300 -0.006 0.000 1.098 114 M CA -0.280 55.017 55.300 -0.005 0.000 1.172 114 M CB 0.665 33.262 32.600 -0.006 0.000 1.467 114 M HN 0.759 nan 8.290 nan 0.000 0.454 115 A N 2.568 125.384 122.820 -0.007 0.000 2.282 115 A HA 0.626 4.946 4.320 0.000 0.000 0.324 115 A C -0.086 177.493 177.584 -0.009 0.000 1.119 115 A CA -0.835 51.197 52.037 -0.007 0.000 0.880 115 A CB 0.755 19.750 19.000 -0.007 0.000 1.294 115 A HN 0.807 nan 8.150 nan 0.000 0.493 116 K N -0.224 120.171 120.400 -0.009 0.000 2.230 116 K HA 0.472 4.793 4.320 0.000 0.000 0.253 116 K C -0.978 175.614 176.600 -0.013 0.000 1.008 116 K CA -0.044 56.236 56.287 -0.011 0.000 0.910 116 K CB 0.340 32.834 32.500 -0.011 0.000 0.994 116 K HN 0.437 nan 8.250 nan 0.000 0.495 117 I N 1.919 122.480 120.570 -0.016 0.000 2.321 117 I HA 0.114 4.284 4.170 0.000 0.000 0.291 117 I C -0.478 175.625 176.117 -0.024 0.000 0.998 117 I CA -0.696 60.593 61.300 -0.019 0.000 1.227 117 I CB 1.718 39.707 38.000 -0.018 0.000 1.368 117 I HN 0.635 nan 8.210 nan 0.000 0.466 118 T N 6.483 121.021 114.554 -0.027 0.000 2.795 118 T HA 0.417 4.767 4.350 0.000 0.000 0.282 118 T C -0.333 174.339 174.700 -0.046 0.000 0.980 118 T CA -0.576 61.503 62.100 -0.035 0.000 1.012 118 T CB 1.142 69.990 68.868 -0.032 0.000 0.936 118 T HN 0.506 nan 8.240 nan 0.000 0.457 119 Q N 1.599 121.364 119.800 -0.059 0.000 2.372 119 Q HA 0.681 5.021 4.340 0.000 0.000 0.273 119 Q C -1.410 174.518 176.000 -0.120 0.000 1.078 119 Q CA -0.938 54.817 55.803 -0.079 0.000 0.806 119 Q CB 2.928 31.627 28.738 -0.066 0.000 1.332 119 Q HN 0.377 nan 8.270 nan 0.000 0.435 120 V N 1.478 121.288 119.914 -0.174 0.000 2.540 120 V HA 0.386 4.506 4.120 0.000 0.000 0.302 120 V C -1.119 174.771 176.094 -0.340 0.000 1.035 120 V CA -0.621 61.496 62.300 -0.305 0.000 0.873 120 V CB 2.033 33.613 31.823 -0.404 0.000 0.992 120 V HN 0.708 nan 8.190 nan 0.000 0.428 121 D N 3.558 123.743 120.400 -0.358 0.000 2.542 121 D HA 0.388 5.028 4.640 0.000 0.000 0.252 121 D C -1.251 174.953 176.300 -0.159 0.000 1.222 121 D CA -0.274 53.595 54.000 -0.218 0.000 0.895 121 D CB 1.014 41.757 40.800 -0.094 0.000 1.207 121 D HN 0.353 nan 8.370 nan 0.000 0.558 122 F N 4.114 124.063 119.950 -0.003 0.000 2.293 122 F HA 0.363 4.890 4.527 0.000 0.000 0.370 122 F C -1.538 174.260 175.800 -0.004 0.000 1.090 122 F CA -1.874 56.124 58.000 -0.003 0.000 1.133 122 F CB 1.389 40.387 39.000 -0.002 0.000 1.360 122 F HN 0.075 nan 8.300 nan 0.000 0.489 123 P HA 0.104 nan 4.420 nan 0.000 0.269 123 P C -2.330 175.014 177.300 0.074 0.000 1.215 123 P CA -0.804 62.351 63.100 0.091 0.000 0.780 123 P CB -0.011 31.727 31.700 0.063 0.000 0.898 124 P HA 0.260 nan 4.420 nan 0.000 0.277 124 P C -0.782 176.529 177.300 0.018 0.000 1.240 124 P CA -0.354 62.764 63.100 0.030 0.000 0.798 124 P CB 1.170 32.883 31.700 0.023 0.000 0.979 125 R N 1.723 122.228 120.500 0.008 0.000 2.294 125 R HA 0.439 4.779 4.340 0.000 0.000 0.319 125 R C 0.085 176.385 176.300 -0.001 0.000 0.984 125 R CA -0.479 55.622 56.100 0.002 0.000 0.861 125 R CB 1.467 31.764 30.300 -0.005 0.000 1.104 125 R HN 0.523 nan 8.270 nan 0.000 0.451 126 E N 1.496 121.694 120.200 -0.003 0.000 2.396 126 E HA 0.474 4.824 4.350 0.000 0.000 0.251 126 E C -0.413 176.183 176.600 -0.006 0.000 0.949 126 E CA -0.819 55.578 56.400 -0.005 0.000 0.834 126 E CB 1.337 31.032 29.700 -0.009 0.000 1.309 126 E HN 0.233 nan 8.360 nan 0.000 0.405 127 I N 1.422 121.989 120.570 -0.006 0.000 2.460 127 I HA 0.230 4.400 4.170 0.000 0.000 0.298 127 I C -0.227 175.882 176.117 -0.012 0.000 0.989 127 I CA -0.812 60.487 61.300 -0.001 0.000 1.173 127 I CB 1.418 39.423 38.000 0.008 0.000 1.338 127 I HN 0.270 nan 8.210 nan 0.000 0.456 128 V N 5.571 125.478 119.914 -0.011 0.000 2.529 128 V HA 0.197 4.317 4.120 0.000 0.000 0.292 128 V C 0.779 176.852 176.094 -0.035 0.000 1.028 128 V CA 0.067 62.341 62.300 -0.044 0.000 1.074 128 V CB 0.513 32.321 31.823 -0.024 0.000 0.958 128 V HN 1.003 nan 8.190 nan 0.000 0.481 129 T N 2.450 116.933 114.554 -0.118 0.000 2.910 129 T HA 0.798 5.148 4.350 0.000 0.000 0.287 129 T C -1.075 173.476 174.700 -0.249 0.000 1.050 129 T CA -0.752 61.310 62.100 -0.064 0.000 1.011 129 T CB 1.831 70.681 68.868 -0.030 0.000 1.195 129 T HN 0.341 nan 8.240 nan 0.000 0.540 130 Y N -1.306 118.995 120.300 0.002 0.000 2.644 130 Y HA 0.628 5.178 4.550 0.000 0.000 0.338 130 Y C 0.137 176.038 175.900 0.001 0.000 1.119 130 Y CA -0.925 57.176 58.100 0.001 0.000 1.060 130 Y CB 2.693 41.153 38.460 0.001 0.000 1.294 130 Y HN 0.776 nan 8.280 nan 0.000 0.472 131 T N 2.757 117.431 114.554 0.200 0.000 2.856 131 T HA 0.555 4.905 4.350 0.000 0.000 0.283 131 T C -1.033 173.723 174.700 0.093 0.000 1.008 131 T CA -1.005 61.159 62.100 0.106 0.000 0.997 131 T CB 0.978 69.885 68.868 0.065 0.000 0.992 131 T HN 0.238 nan 8.240 nan 0.000 0.454 132 K N 2.164 122.598 120.400 0.057 0.000 2.477 132 K HA 0.528 4.848 4.320 0.000 0.000 0.255 132 K C -0.806 175.808 176.600 0.023 0.000 0.952 132 K CA -0.794 55.514 56.287 0.035 0.000 0.826 132 K CB 2.855 35.369 32.500 0.023 0.000 1.331 132 K HN 0.608 nan 8.250 nan 0.000 0.437 133 E N 0.849 121.058 120.200 0.016 0.000 2.238 133 E HA 0.448 4.798 4.350 0.000 0.000 0.267 133 E C -0.708 175.896 176.600 0.006 0.000 0.887 133 E CA -0.669 55.737 56.400 0.011 0.000 0.769 133 E CB 2.386 32.092 29.700 0.011 0.000 1.187 133 E HN 0.704 nan 8.360 nan 0.000 0.416 134 T N -0.077 114.480 114.554 0.005 0.000 2.865 134 T HA 0.637 4.987 4.350 0.000 0.000 0.294 134 T C -1.098 173.603 174.700 0.002 0.000 1.119 134 T CA -0.874 61.227 62.100 0.002 0.000 1.007 134 T CB 2.159 71.028 68.868 0.002 0.000 1.225 134 T HN 0.314 nan 8.240 nan 0.000 0.515 135 Q N 1.124 120.925 119.800 0.001 0.000 2.430 135 Q HA 0.429 4.769 4.340 0.000 0.000 0.253 135 Q C -0.724 175.276 176.000 0.000 0.000 0.945 135 Q CA -0.293 55.511 55.803 0.001 0.000 0.964 135 Q CB 1.593 30.332 28.738 0.002 0.000 1.460 135 Q HN 1.170 nan 8.270 nan 0.000 0.428 136 T N 2.106 116.660 114.554 0.001 0.000 2.926 136 T HA 0.637 4.987 4.350 0.000 0.000 0.307 136 T C -1.864 172.836 174.700 -0.000 0.000 1.059 136 T CA -0.880 61.220 62.100 0.000 0.000 1.122 136 T CB 0.324 69.192 68.868 0.000 0.000 0.972 136 T HN 0.436 nan 8.240 nan 0.000 0.545 137 P HA 0.473 nan 4.420 nan 0.000 0.271 137 P C 0.091 177.391 177.300 -0.000 0.000 1.244 137 P CA -0.512 62.587 63.100 -0.000 0.000 0.793 137 P CB 0.005 31.704 31.700 -0.001 0.000 0.984 138 V N 0.000 119.914 119.914 -0.000 0.000 0.000 138 V HA 0.000 4.120 4.120 0.000 0.000 0.000 138 V CA 0.000 62.300 62.300 0.000 0.000 0.000 138 V CB 0.000 31.823 31.823 0.000 0.000 0.000 138 V HN 0.000 nan 8.190 nan 0.000 0.000