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 1q86_1_I 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 0.000 176.063 176.117 -0.090 0.000 1.063 12 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 12 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 13 P HA 0.072 nan 4.420 nan 0.000 0.264 13 P C 0.750 177.914 177.300 -0.227 0.000 1.183 13 P CA 0.517 63.533 63.100 -0.141 0.000 0.763 13 P CB 0.795 32.361 31.700 -0.224 0.000 0.807 14 E N 2.426 122.581 120.200 -0.076 0.000 2.072 14 E HA -0.136 4.214 4.350 0.000 0.000 0.190 14 E C 1.703 178.272 176.600 -0.052 0.000 0.982 14 E CA 0.895 57.266 56.400 -0.048 0.000 0.803 14 E CB -0.315 29.408 29.700 0.038 0.000 0.755 14 E HN 0.704 nan 8.360 nan 0.000 0.453 15 W N 1.988 123.288 121.300 -0.000 0.000 2.364 15 W HA -0.137 4.523 4.660 -0.000 0.000 0.281 15 W C 1.130 177.649 176.519 -0.000 0.000 1.219 15 W CA 0.659 58.004 57.345 -0.000 0.000 1.220 15 W CB -0.500 28.960 29.460 -0.000 0.000 1.127 15 W HN -0.060 nan 8.180 nan 0.000 0.556 16 K N 0.683 120.478 120.400 -1.009 0.000 2.167 16 K HA -0.095 4.225 4.320 0.000 0.000 0.203 16 K C 2.316 178.686 176.600 -0.383 0.000 1.052 16 K CA 1.377 57.100 56.287 -0.939 0.000 0.956 16 K CB -0.200 31.662 32.500 -1.062 0.000 0.735 16 K HN 0.240 nan 8.250 nan 0.000 0.451 17 Q N 0.527 120.166 119.800 -0.269 0.000 2.123 17 Q HA -0.112 4.228 4.340 0.000 0.000 0.199 17 Q C 1.670 177.624 176.000 -0.077 0.000 0.966 17 Q CA 1.080 56.798 55.803 -0.141 0.000 0.845 17 Q CB 0.194 28.870 28.738 -0.103 0.000 0.907 17 Q HN 0.342 nan 8.270 nan 0.000 0.439 18 E N 0.563 120.738 120.200 -0.043 0.000 2.072 18 E HA -0.199 4.151 4.350 0.000 0.000 0.190 18 E C 1.815 178.426 176.600 0.019 0.000 0.982 18 E CA 0.858 57.264 56.400 0.010 0.000 0.803 18 E CB 0.117 29.851 29.700 0.056 0.000 0.755 18 E HN 0.202 nan 8.360 nan 0.000 0.453 19 E N 0.900 121.116 120.200 0.027 0.000 2.031 19 E HA -0.167 4.183 4.350 0.000 0.000 0.193 19 E C 2.000 178.602 176.600 0.004 0.000 0.994 19 E CA 1.132 57.560 56.400 0.046 0.000 0.800 19 E CB -0.167 29.583 29.700 0.084 0.000 0.752 19 E HN 0.001 nan 8.360 nan 0.000 0.447 20 V N 1.669 121.561 119.914 -0.037 0.000 2.546 20 V HA -0.267 3.853 4.120 0.000 0.000 0.254 20 V C 1.708 177.791 176.094 -0.019 0.000 1.076 20 V CA 2.107 64.385 62.300 -0.036 0.000 1.087 20 V CB -0.566 31.220 31.823 -0.061 0.000 0.674 20 V HN 0.323 nan 8.190 nan 0.000 0.470 21 D N 0.269 120.661 120.400 -0.013 0.000 2.144 21 D HA -0.012 4.628 4.640 0.000 0.000 0.207 21 D C 2.302 178.605 176.300 0.004 0.000 0.970 21 D CA 1.490 55.487 54.000 -0.005 0.000 0.853 21 D CB -0.167 40.632 40.800 -0.003 0.000 1.007 21 D HN 0.419 nan 8.370 nan 0.000 0.469 22 A N 1.147 123.976 122.820 0.013 0.000 1.978 22 A HA -0.158 4.162 4.320 0.000 0.000 0.220 22 A C 2.343 179.936 177.584 0.016 0.000 1.170 22 A CA 0.984 53.032 52.037 0.019 0.000 0.636 22 A CB -0.724 18.295 19.000 0.030 0.000 0.810 22 A HN 0.200 nan 8.150 nan 0.000 0.448 23 I N -0.691 119.887 120.570 0.014 0.000 2.202 23 I HA -0.182 3.988 4.170 0.000 0.000 0.242 23 I C 2.246 178.366 176.117 0.006 0.000 1.091 23 I CA 1.063 62.370 61.300 0.012 0.000 1.368 23 I CB -0.411 37.596 38.000 0.010 0.000 1.058 23 I HN 0.128 nan 8.210 nan 0.000 0.410 24 V N 0.720 120.635 119.914 0.002 0.000 2.594 24 V HA -0.265 3.855 4.120 0.000 0.000 0.253 24 V C 2.355 178.450 176.094 0.002 0.000 1.069 24 V CA 1.689 63.989 62.300 -0.001 0.000 1.082 24 V CB -0.656 31.165 31.823 -0.005 0.000 0.680 24 V HN 0.431 nan 8.190 nan 0.000 0.469 25 E N -0.359 119.844 120.200 0.004 0.000 2.015 25 E HA -0.177 4.173 4.350 0.000 0.000 0.191 25 E C 2.297 178.901 176.600 0.006 0.000 0.991 25 E CA 1.335 57.738 56.400 0.005 0.000 0.802 25 E CB -0.144 29.560 29.700 0.007 0.000 0.759 25 E HN 0.502 nan 8.360 nan 0.000 0.447 26 M N 0.366 119.970 119.600 0.007 0.000 2.213 26 M HA -0.153 4.327 4.480 0.000 0.000 0.263 26 M C 2.156 178.460 176.300 0.006 0.000 1.062 26 M CA 1.091 56.396 55.300 0.007 0.000 1.105 26 M CB -0.111 32.494 32.600 0.010 0.000 1.385 26 M HN 0.179 nan 8.290 nan 0.000 0.417 27 I N -0.337 120.236 120.570 0.005 0.000 2.493 27 I HA -0.238 3.932 4.170 0.000 0.000 0.254 27 I C 2.110 178.229 176.117 0.002 0.000 1.160 27 I CA 1.235 62.537 61.300 0.003 0.000 1.445 27 I CB -0.270 37.732 38.000 0.002 0.000 1.086 27 I HN 0.365 nan 8.210 nan 0.000 0.433 28 E N 0.250 120.451 120.200 0.002 0.000 2.170 28 E HA -0.064 4.286 4.350 0.000 0.000 0.191 28 E C 1.108 177.709 176.600 0.002 0.000 0.981 28 E CA 0.608 57.009 56.400 0.002 0.000 0.830 28 E CB 0.294 29.995 29.700 0.001 0.000 0.775 28 E HN 0.456 nan 8.360 nan 0.000 0.470 64 N N -0.039 118.679 118.700 0.030 0.000 2.205 64 N HA -0.194 4.546 4.740 0.000 0.000 0.186 64 N C 1.221 176.738 175.510 0.011 0.000 1.015 64 N CA 1.914 54.975 53.050 0.018 0.000 0.862 64 N CB 0.013 38.510 38.487 0.016 0.000 0.986 64 N HN 0.619 nan 8.380 nan 0.000 0.429 65 T N 0.005 114.565 114.554 0.010 0.000 2.867 65 T HA -0.000 4.350 4.350 0.000 0.000 0.268 65 T C 1.915 176.606 174.700 -0.015 0.000 1.057 65 T CA 0.627 62.725 62.100 -0.003 0.000 1.136 65 T CB -0.341 68.523 68.868 -0.006 0.000 0.874 65 T HN 0.147 nan 8.240 nan 0.000 0.466 66 L N 0.091 121.308 121.223 -0.010 0.000 2.179 66 L HA 0.160 4.500 4.340 0.000 0.000 0.208 66 L C 2.608 179.472 176.870 -0.011 0.000 1.096 66 L CA 0.682 55.508 54.840 -0.023 0.000 0.779 66 L CB -0.581 41.470 42.059 -0.014 0.000 0.922 66 L HN 0.260 nan 8.230 nan 0.000 0.443 67 L N -0.391 120.833 121.223 0.002 0.000 2.007 67 L HA -0.140 4.200 4.340 0.000 0.000 0.205 67 L C 2.415 179.283 176.870 -0.003 0.000 1.073 67 L CA 1.223 56.065 54.840 0.003 0.000 0.744 67 L CB -0.683 41.382 42.059 0.009 0.000 0.898 67 L HN 0.224 nan 8.230 nan 0.000 0.435 68 E N 0.060 120.258 120.200 -0.003 0.000 2.187 68 E HA -0.292 4.058 4.350 0.000 0.000 0.199 68 E C 2.189 178.782 176.600 -0.011 0.000 1.004 68 E CA 1.207 57.603 56.400 -0.006 0.000 0.813 68 E CB -0.089 29.608 29.700 -0.006 0.000 0.736 68 E HN 0.229 nan 8.360 nan 0.000 0.468 69 R N 0.957 121.447 120.500 -0.016 0.000 2.064 69 R HA -0.066 4.274 4.340 0.000 0.000 0.228 69 R C 2.173 178.461 176.300 -0.019 0.000 1.144 69 R CA 1.738 57.824 56.100 -0.023 0.000 0.932 69 R CB -0.860 29.418 30.300 -0.036 0.000 0.833 69 R HN 0.134 nan 8.270 nan 0.000 0.429 70 A N 0.797 123.607 122.820 -0.017 0.000 1.917 70 A HA -0.175 4.145 4.320 0.000 0.000 0.219 70 A C 2.290 179.868 177.584 -0.009 0.000 1.182 70 A CA 1.880 53.909 52.037 -0.012 0.000 0.633 70 A CB -0.869 18.127 19.000 -0.007 0.000 0.819 70 A HN 0.373 nan 8.150 nan 0.000 0.448 71 L N -0.591 120.628 121.223 -0.007 0.000 2.012 71 L HA -0.198 4.142 4.340 0.000 0.000 0.210 71 L C 1.729 178.595 176.870 -0.007 0.000 1.073 71 L CA 1.531 56.368 54.840 -0.005 0.000 0.748 71 L CB -0.857 41.199 42.059 -0.004 0.000 0.891 71 L HN 0.310 nan 8.230 nan 0.000 0.431 72 D N 0.259 120.654 120.400 -0.009 0.000 2.420 72 D HA -0.072 4.568 4.640 0.000 0.000 0.233 72 D C 0.208 176.502 176.300 -0.010 0.000 1.017 72 D CA 0.806 54.800 54.000 -0.010 0.000 0.951 72 D CB -0.033 40.759 40.800 -0.012 0.000 0.877 72 D HN 0.428 nan 8.370 nan 0.000 0.528 73 D N 0.000 120.394 120.400 -0.010 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.994 54.000 -0.010 0.000 0.000 73 D CB 0.000 40.793 40.800 -0.011 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000