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 3hym_1_I DATA FIRST_RESID 2 DATA SEQUENCE LRRKPTRLEL KLDDIEEFEN IRKDL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.870 176.870 0.000 0.000 1.165 2 L CA 0.000 54.840 54.840 0.000 0.000 0.813 2 L CB 0.000 42.059 42.059 0.000 0.000 0.961 3 R N 2.996 123.496 120.500 0.000 0.000 2.608 3 R HA 0.894 5.235 4.340 0.000 0.000 0.255 3 R C -0.556 175.744 176.300 0.000 0.000 1.086 3 R CA -0.948 55.153 56.100 0.000 0.000 1.125 3 R CB 1.212 31.512 30.300 0.000 0.000 1.193 3 R HN 0.694 nan 8.270 nan 0.000 0.553 4 R N -0.361 120.139 120.500 0.000 0.000 2.888 4 R HA 0.441 4.781 4.340 0.000 0.000 0.264 4 R C -0.965 175.335 176.300 0.000 0.000 1.045 4 R CA -1.300 54.800 56.100 0.000 0.000 0.962 4 R CB 0.656 30.957 30.300 0.000 0.000 1.210 4 R HN 0.145 nan 8.270 nan 0.000 0.479 5 K N 1.175 121.575 120.400 0.000 0.000 2.489 5 K HA 0.126 4.446 4.320 0.000 0.000 0.278 5 K C -2.147 174.454 176.600 0.001 0.000 1.000 5 K CA -1.570 54.717 56.287 0.000 0.000 1.012 5 K CB -0.282 32.218 32.500 0.000 0.000 0.903 5 K HN 0.483 nan 8.250 nan 0.000 0.485 6 P HA -0.008 nan 4.420 nan 0.000 0.264 6 P C -0.475 176.826 177.300 0.001 0.000 1.229 6 P CA -0.048 63.052 63.100 0.001 0.000 0.780 6 P CB -0.122 31.578 31.700 0.001 0.000 0.808 7 T N 1.956 116.510 114.554 0.001 0.000 2.819 7 T HA -0.084 4.266 4.350 0.000 0.000 0.282 7 T C 0.341 175.042 174.700 0.001 0.000 1.013 7 T CA -0.375 61.726 62.100 0.001 0.000 1.159 7 T CB 0.462 69.330 68.868 0.001 0.000 1.007 7 T HN 0.340 nan 8.240 nan 0.000 0.514 8 R N 3.325 123.826 120.500 0.001 0.000 2.229 8 R HA 0.378 4.718 4.340 0.000 0.000 0.332 8 R C -0.030 176.271 176.300 0.001 0.000 0.989 8 R CA -0.780 55.321 56.100 0.001 0.000 0.842 8 R CB 0.424 30.725 30.300 0.001 0.000 1.119 8 R HN 0.710 nan 8.270 nan 0.000 0.456 9 L N 3.525 124.749 121.223 0.002 0.000 2.483 9 L HA 0.147 4.487 4.340 0.000 0.000 0.276 9 L C 0.535 177.407 176.870 0.002 0.000 1.213 9 L CA 0.396 55.238 54.840 0.002 0.000 0.843 9 L CB 0.253 42.314 42.059 0.003 0.000 1.107 9 L HN 0.480 nan 8.230 nan 0.000 0.487 10 E N 1.875 122.076 120.200 0.002 0.000 2.416 10 E HA 0.477 4.827 4.350 0.000 0.000 0.273 10 E C -0.942 175.658 176.600 0.001 0.000 0.935 10 E CA -0.889 55.512 56.400 0.001 0.000 0.784 10 E CB 2.318 32.018 29.700 -0.001 0.000 1.301 10 E HN 0.387 nan 8.360 nan 0.000 0.454 11 L N 2.011 123.234 121.223 -0.000 0.000 2.361 11 L HA 0.164 4.504 4.340 0.000 0.000 0.278 11 L C 0.297 177.166 176.870 -0.003 0.000 1.113 11 L CA -0.246 54.593 54.840 -0.000 0.000 0.849 11 L CB 0.157 42.215 42.059 -0.002 0.000 1.155 11 L HN 0.089 nan 8.230 nan 0.000 0.452 12 K N 2.382 122.782 120.400 -0.001 0.000 2.090 12 K HA 0.290 4.610 4.320 0.000 0.000 0.250 12 K C 0.765 177.362 176.600 -0.006 0.000 1.004 12 K CA -0.328 55.958 56.287 -0.002 0.000 0.919 12 K CB 0.940 33.441 32.500 0.001 0.000 1.045 12 K HN 0.431 nan 8.250 nan 0.000 0.471 13 L N 0.947 122.165 121.223 -0.009 0.000 2.240 13 L HA -0.115 4.225 4.340 0.000 0.000 0.211 13 L C 0.446 177.312 176.870 -0.007 0.000 1.106 13 L CA 1.053 55.885 54.840 -0.014 0.000 0.793 13 L CB -0.084 41.966 42.059 -0.015 0.000 0.927 13 L HN 0.636 nan 8.230 nan 0.000 0.446 14 D N -0.559 119.841 120.400 -0.001 0.000 2.371 14 D HA -0.149 4.491 4.640 0.000 0.000 0.221 14 D C 1.366 177.674 176.300 0.013 0.000 0.986 14 D CA 0.626 54.630 54.000 0.006 0.000 0.899 14 D CB -0.154 40.650 40.800 0.006 0.000 0.902 14 D HN 0.194 nan 8.370 nan 0.000 0.530 15 D N -0.023 120.384 120.400 0.011 0.000 2.323 15 D HA 0.038 4.678 4.640 0.000 0.000 0.209 15 D C 1.923 178.244 176.300 0.035 0.000 0.973 15 D CA 0.119 54.131 54.000 0.021 0.000 0.874 15 D CB 0.147 40.956 40.800 0.016 0.000 0.930 15 D HN 0.299 nan 8.370 nan 0.000 0.521 16 I N 1.185 121.768 120.570 0.023 0.000 2.916 16 I HA -0.182 3.988 4.170 0.000 0.000 0.267 16 I C 2.501 178.674 176.117 0.094 0.000 1.263 16 I CA 0.860 62.181 61.300 0.035 0.000 1.471 16 I CB -0.584 37.395 38.000 -0.034 0.000 1.089 16 I HN 0.012 nan 8.210 nan 0.000 0.468 17 E N 1.711 121.951 120.200 0.067 0.000 2.267 17 E HA -0.247 4.103 4.350 0.000 0.000 0.197 17 E C 1.755 178.405 176.600 0.083 0.000 0.998 17 E CA 1.560 58.001 56.400 0.068 0.000 0.830 17 E CB -0.675 29.050 29.700 0.041 0.000 0.751 17 E HN 0.712 nan 8.360 nan 0.000 0.491 18 E N -0.974 119.281 120.200 0.091 0.000 2.015 18 E HA -0.008 4.342 4.350 0.000 0.000 0.191 18 E C 2.019 178.681 176.600 0.105 0.000 0.991 18 E CA 0.957 57.404 56.400 0.079 0.000 0.802 18 E CB -0.367 29.377 29.700 0.073 0.000 0.759 18 E HN 0.585 nan 8.360 nan 0.000 0.447 19 F N 2.742 122.692 119.950 -0.000 0.000 2.043 19 F HA -0.299 4.228 4.527 -0.000 0.000 0.297 19 F C 2.290 178.090 175.800 -0.000 0.000 1.118 19 F CA 1.766 59.766 58.000 -0.000 0.000 1.202 19 F CB 0.013 39.013 39.000 -0.000 0.000 0.965 19 F HN -0.080 nan 8.300 nan 0.000 0.482 20 E N 0.575 121.005 120.200 0.384 0.000 2.082 20 E HA -0.323 4.027 4.350 0.000 0.000 0.215 20 E C 1.780 178.429 176.600 0.082 0.000 1.048 20 E CA 1.986 58.524 56.400 0.229 0.000 0.869 20 E CB -1.085 28.699 29.700 0.139 0.000 0.773 20 E HN 0.500 nan 8.360 nan 0.000 0.466 21 N N 0.606 119.336 118.700 0.049 0.000 2.364 21 N HA -0.092 4.648 4.740 0.000 0.000 0.183 21 N C 1.910 177.400 175.510 -0.033 0.000 1.022 21 N CA 0.525 53.580 53.050 0.008 0.000 0.883 21 N CB -0.219 38.275 38.487 0.011 0.000 0.965 21 N HN 0.234 nan 8.380 nan 0.000 0.438 22 I N 0.603 121.126 120.570 -0.078 0.000 2.584 22 I HA -0.148 4.022 4.170 0.000 0.000 0.255 22 I C 2.627 178.628 176.117 -0.193 0.000 1.145 22 I CA 0.483 61.696 61.300 -0.145 0.000 1.462 22 I CB 0.084 37.962 38.000 -0.202 0.000 1.102 22 I HN 0.135 nan 8.210 nan 0.000 0.433 23 R N 1.147 121.514 120.500 -0.222 0.000 2.090 23 R HA -0.092 4.248 4.340 0.000 0.000 0.228 23 R C 2.296 178.559 176.300 -0.061 0.000 1.110 23 R CA 1.686 57.690 56.100 -0.160 0.000 0.973 23 R CB -1.458 28.797 30.300 -0.074 0.000 0.869 23 R HN 0.445 nan 8.270 nan 0.000 0.440 24 K N 0.040 120.420 120.400 -0.032 0.000 1.980 24 K HA -0.005 4.315 4.320 0.000 0.000 0.208 24 K C 2.415 179.003 176.600 -0.021 0.000 1.043 24 K CA 1.852 58.132 56.287 -0.012 0.000 0.938 24 K CB -1.670 30.833 32.500 0.005 0.000 0.724 24 K HN 0.670 nan 8.250 nan 0.000 0.438 25 D N 0.143 120.527 120.400 -0.026 0.000 2.104 25 D HA 0.303 4.943 4.640 0.000 0.000 0.194 25 D C 1.580 177.861 176.300 -0.032 0.000 0.994 25 D CA 2.451 56.436 54.000 -0.025 0.000 0.830 25 D CB -1.084 39.700 40.800 -0.025 0.000 0.959 25 D HN 0.802 nan 8.370 nan 0.000 0.452 26 L N 0.000 121.195 121.223 -0.047 0.000 0.000 26 L HA 0.000 4.340 4.340 0.000 0.000 0.000 26 L CA 0.000 54.810 54.840 -0.050 0.000 0.000 26 L CB 0.000 42.017 42.059 -0.070 0.000 0.000 26 L HN 0.000 nan 8.230 nan 0.000 0.000