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 1yi2_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.074 176.117 -0.071 0.000 1.063 12 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 12 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 13 P HA 0.043 nan 4.420 nan 0.000 0.266 13 P C 0.814 178.022 177.300 -0.153 0.000 1.186 13 P CA 0.417 63.477 63.100 -0.066 0.000 0.767 13 P CB 0.896 32.553 31.700 -0.072 0.000 0.820 14 E N 1.631 121.821 120.200 -0.016 0.000 2.072 14 E HA -0.117 4.233 4.350 0.000 0.000 0.190 14 E C 1.765 178.352 176.600 -0.022 0.000 0.982 14 E CA 0.805 57.197 56.400 -0.013 0.000 0.803 14 E CB -0.327 29.407 29.700 0.056 0.000 0.755 14 E HN 0.706 nan 8.360 nan 0.000 0.453 15 W N 2.208 123.508 121.300 -0.000 0.000 2.364 15 W HA -0.137 4.523 4.660 -0.000 0.000 0.281 15 W C 1.142 177.661 176.519 -0.000 0.000 1.219 15 W CA 0.669 58.014 57.345 -0.000 0.000 1.220 15 W CB -0.528 28.932 29.460 -0.000 0.000 1.127 15 W HN -0.066 nan 8.180 nan 0.000 0.556 16 K N 0.685 120.484 120.400 -1.002 0.000 2.116 16 K HA -0.107 4.213 4.320 0.000 0.000 0.203 16 K C 2.336 178.699 176.600 -0.394 0.000 1.052 16 K CA 1.514 57.232 56.287 -0.948 0.000 0.952 16 K CB -0.229 31.659 32.500 -1.020 0.000 0.729 16 K HN 0.238 nan 8.250 nan 0.000 0.446 17 Q N 0.615 120.255 119.800 -0.266 0.000 2.123 17 Q HA -0.121 4.219 4.340 0.000 0.000 0.199 17 Q C 1.734 177.684 176.000 -0.083 0.000 0.966 17 Q CA 1.134 56.852 55.803 -0.141 0.000 0.845 17 Q CB 0.146 28.825 28.738 -0.099 0.000 0.907 17 Q HN 0.340 nan 8.270 nan 0.000 0.439 18 E N 0.565 120.734 120.200 -0.051 0.000 2.106 18 E HA -0.212 4.138 4.350 0.000 0.000 0.192 18 E C 1.810 178.417 176.600 0.011 0.000 0.984 18 E CA 0.959 57.361 56.400 0.003 0.000 0.806 18 E CB 0.113 29.844 29.700 0.052 0.000 0.750 18 E HN 0.233 nan 8.360 nan 0.000 0.458 19 E N 0.845 121.048 120.200 0.005 0.000 2.047 19 E HA -0.147 4.203 4.350 0.000 0.000 0.191 19 E C 2.020 178.614 176.600 -0.009 0.000 0.987 19 E CA 0.993 57.409 56.400 0.026 0.000 0.799 19 E CB -0.130 29.597 29.700 0.045 0.000 0.752 19 E HN -0.010 nan 8.360 nan 0.000 0.449 20 V N 1.838 121.722 119.914 -0.051 0.000 2.439 20 V HA -0.304 3.816 4.120 0.000 0.000 0.253 20 V C 1.748 177.827 176.094 -0.025 0.000 1.074 20 V CA 2.214 64.487 62.300 -0.046 0.000 1.076 20 V CB -0.618 31.164 31.823 -0.068 0.000 0.664 20 V HN 0.351 nan 8.190 nan 0.000 0.461 21 D N 0.280 120.669 120.400 -0.019 0.000 2.091 21 D HA -0.072 4.568 4.640 0.000 0.000 0.199 21 D C 2.308 178.609 176.300 0.000 0.000 0.980 21 D CA 1.589 55.584 54.000 -0.009 0.000 0.831 21 D CB -0.318 40.479 40.800 -0.006 0.000 0.987 21 D HN 0.439 nan 8.370 nan 0.000 0.460 22 A N 1.141 123.967 122.820 0.009 0.000 1.948 22 A HA -0.182 4.138 4.320 0.000 0.000 0.220 22 A C 2.372 179.963 177.584 0.012 0.000 1.177 22 A CA 1.136 53.182 52.037 0.015 0.000 0.636 22 A CB -0.775 18.242 19.000 0.027 0.000 0.815 22 A HN 0.210 nan 8.150 nan 0.000 0.449 23 I N -0.676 119.899 120.570 0.009 0.000 2.193 23 I HA -0.169 4.001 4.170 0.000 0.000 0.240 23 I C 2.197 178.315 176.117 0.002 0.000 1.084 23 I CA 1.034 62.337 61.300 0.006 0.000 1.365 23 I CB -0.446 37.556 38.000 0.003 0.000 1.064 23 I HN 0.119 nan 8.210 nan 0.000 0.410 24 V N 0.806 120.718 119.914 -0.003 0.000 2.720 24 V HA -0.254 3.866 4.120 0.000 0.000 0.256 24 V C 2.369 178.463 176.094 -0.001 0.000 1.082 24 V CA 1.685 63.982 62.300 -0.004 0.000 1.101 24 V CB -0.707 31.111 31.823 -0.008 0.000 0.693 24 V HN 0.454 nan 8.190 nan 0.000 0.479 25 E N -0.164 120.036 120.200 0.001 0.000 2.021 25 E HA -0.142 4.208 4.350 0.000 0.000 0.189 25 E C 2.285 178.887 176.600 0.004 0.000 0.980 25 E CA 1.072 57.473 56.400 0.003 0.000 0.803 25 E CB -0.093 29.610 29.700 0.005 0.000 0.766 25 E HN 0.491 nan 8.360 nan 0.000 0.449 26 M N 0.428 120.031 119.600 0.005 0.000 2.296 26 M HA -0.096 4.384 4.480 0.000 0.000 0.265 26 M C 2.109 178.412 176.300 0.004 0.000 1.064 26 M CA 0.904 56.207 55.300 0.006 0.000 1.109 26 M CB -0.031 32.574 32.600 0.008 0.000 1.396 26 M HN 0.208 nan 8.290 nan 0.000 0.430 27 I N -0.176 120.396 120.570 0.003 0.000 2.394 27 I HA -0.250 3.920 4.170 0.000 0.000 0.251 27 I C 2.119 178.236 176.117 0.001 0.000 1.136 27 I CA 1.260 62.561 61.300 0.002 0.000 1.425 27 I CB -0.301 37.699 38.000 0.000 0.000 1.079 27 I HN 0.350 nan 8.210 nan 0.000 0.425 28 E N 0.488 120.688 120.200 0.001 0.000 2.046 28 E HA -0.099 4.251 4.350 0.000 0.000 0.190 28 E C 1.255 177.855 176.600 0.001 0.000 0.982 28 E CA 1.084 57.484 56.400 0.000 0.000 0.800 28 E CB 0.138 29.838 29.700 0.000 0.000 0.756 28 E HN 0.485 nan 8.360 nan 0.000 0.449 64 N N 0.011 118.726 118.700 0.025 0.000 2.205 64 N HA -0.200 4.540 4.740 0.000 0.000 0.186 64 N C 1.321 176.835 175.510 0.006 0.000 1.015 64 N CA 1.910 54.968 53.050 0.014 0.000 0.862 64 N CB 0.021 38.516 38.487 0.013 0.000 0.986 64 N HN 0.632 nan 8.380 nan 0.000 0.429 65 T N -0.035 114.522 114.554 0.004 0.000 2.821 65 T HA -0.026 4.324 4.350 0.000 0.000 0.267 65 T C 1.923 176.610 174.700 -0.022 0.000 1.046 65 T CA 0.663 62.757 62.100 -0.010 0.000 1.139 65 T CB -0.421 68.439 68.868 -0.012 0.000 0.871 65 T HN 0.143 nan 8.240 nan 0.000 0.454 66 L N 0.139 121.349 121.223 -0.021 0.000 2.240 66 L HA 0.151 4.491 4.340 0.000 0.000 0.211 66 L C 2.674 179.532 176.870 -0.019 0.000 1.106 66 L CA 0.655 55.474 54.840 -0.035 0.000 0.793 66 L CB -0.581 41.458 42.059 -0.034 0.000 0.927 66 L HN 0.257 nan 8.230 nan 0.000 0.446 67 L N -0.375 120.845 121.223 -0.006 0.000 2.023 67 L HA -0.159 4.181 4.340 0.000 0.000 0.205 67 L C 2.469 179.335 176.870 -0.007 0.000 1.073 67 L CA 1.329 56.167 54.840 -0.003 0.000 0.745 67 L CB -0.614 41.447 42.059 0.004 0.000 0.900 67 L HN 0.257 nan 8.230 nan 0.000 0.435 68 E N 0.002 120.198 120.200 -0.008 0.000 2.130 68 E HA -0.280 4.070 4.350 0.000 0.000 0.196 68 E C 2.221 178.812 176.600 -0.015 0.000 0.998 68 E CA 1.095 57.489 56.400 -0.010 0.000 0.806 68 E CB -0.090 29.604 29.700 -0.009 0.000 0.738 68 E HN 0.214 nan 8.360 nan 0.000 0.459 69 R N 1.069 121.556 120.500 -0.021 0.000 2.070 69 R HA -0.115 4.225 4.340 0.000 0.000 0.233 69 R C 2.106 178.392 176.300 -0.024 0.000 1.137 69 R CA 1.761 57.844 56.100 -0.028 0.000 0.945 69 R CB -0.749 29.525 30.300 -0.043 0.000 0.845 69 R HN 0.165 nan 8.270 nan 0.000 0.430 70 A N 0.544 123.351 122.820 -0.021 0.000 1.883 70 A HA -0.127 4.193 4.320 0.000 0.000 0.217 70 A C 2.284 179.861 177.584 -0.012 0.000 1.186 70 A CA 1.725 53.753 52.037 -0.016 0.000 0.624 70 A CB -0.807 18.186 19.000 -0.012 0.000 0.822 70 A HN 0.349 nan 8.150 nan 0.000 0.444 71 L N -0.389 120.828 121.223 -0.010 0.000 2.013 71 L HA -0.231 4.109 4.340 0.000 0.000 0.212 71 L C 1.888 178.753 176.870 -0.009 0.000 1.073 71 L CA 1.600 56.436 54.840 -0.007 0.000 0.753 71 L CB -0.909 41.147 42.059 -0.006 0.000 0.890 71 L HN 0.337 nan 8.230 nan 0.000 0.432 72 D N 0.094 120.487 120.400 -0.011 0.000 2.389 72 D HA -0.090 4.550 4.640 0.000 0.000 0.221 72 D C 0.303 176.596 176.300 -0.012 0.000 0.974 72 D CA 0.902 54.895 54.000 -0.011 0.000 0.923 72 D CB -0.006 40.785 40.800 -0.014 0.000 0.892 72 D HN 0.453 nan 8.370 nan 0.000 0.518 73 D N 0.000 120.393 120.400 -0.012 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.993 54.000 -0.011 0.000 0.000 73 D CB 0.000 40.792 40.800 -0.013 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000