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 1vqo_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 0.000 176.060 176.117 -0.095 0.000 1.063 12 I CA 0.000 61.254 61.300 -0.076 0.000 1.566 12 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 13 P HA -0.015 nan 4.420 nan 0.000 0.264 13 P C 0.868 178.057 177.300 -0.184 0.000 1.173 13 P CA 0.603 63.641 63.100 -0.103 0.000 0.761 13 P CB 0.775 32.390 31.700 -0.141 0.000 0.794 14 E N 1.960 122.146 120.200 -0.024 0.000 2.106 14 E HA -0.158 4.192 4.350 0.000 0.000 0.192 14 E C 1.740 178.334 176.600 -0.010 0.000 0.984 14 E CA 1.022 57.417 56.400 -0.009 0.000 0.806 14 E CB -0.284 29.453 29.700 0.061 0.000 0.750 14 E HN 0.713 nan 8.360 nan 0.000 0.458 15 W N 1.812 123.113 121.300 -0.000 0.000 2.374 15 W HA -0.115 4.545 4.660 -0.000 0.000 0.288 15 W C 1.168 177.687 176.519 -0.000 0.000 1.218 15 W CA 0.640 57.985 57.345 -0.000 0.000 1.245 15 W CB -0.532 28.928 29.460 -0.000 0.000 1.126 15 W HN -0.086 nan 8.180 nan 0.000 0.545 16 K N 0.748 120.496 120.400 -1.086 0.000 2.148 16 K HA -0.131 4.189 4.320 0.000 0.000 0.204 16 K C 2.322 178.683 176.600 -0.400 0.000 1.050 16 K CA 1.695 57.386 56.287 -0.994 0.000 0.942 16 K CB -0.202 31.663 32.500 -1.058 0.000 0.724 16 K HN 0.309 nan 8.250 nan 0.000 0.446 17 Q N 0.608 120.243 119.800 -0.276 0.000 2.096 17 Q HA -0.119 4.221 4.340 0.000 0.000 0.197 17 Q C 1.839 177.795 176.000 -0.074 0.000 0.964 17 Q CA 1.103 56.822 55.803 -0.142 0.000 0.838 17 Q CB 0.052 28.728 28.738 -0.102 0.000 0.906 17 Q HN 0.367 nan 8.270 nan 0.000 0.444 18 E N 0.877 121.057 120.200 -0.034 0.000 2.077 18 E HA -0.226 4.124 4.350 0.000 0.000 0.193 18 E C 1.879 178.494 176.600 0.025 0.000 0.989 18 E CA 1.041 57.451 56.400 0.016 0.000 0.800 18 E CB 0.061 29.799 29.700 0.064 0.000 0.746 18 E HN 0.228 nan 8.360 nan 0.000 0.452 19 E N 0.934 121.155 120.200 0.035 0.000 2.033 19 E HA -0.201 4.149 4.350 0.000 0.000 0.199 19 E C 2.041 178.648 176.600 0.011 0.000 1.011 19 E CA 1.582 58.014 56.400 0.054 0.000 0.815 19 E CB -0.355 29.393 29.700 0.081 0.000 0.755 19 E HN 0.022 nan 8.360 nan 0.000 0.451 20 V N 1.776 121.673 119.914 -0.029 0.000 2.250 20 V HA -0.357 3.763 4.120 0.000 0.000 0.253 20 V C 2.010 178.095 176.094 -0.014 0.000 1.065 20 V CA 2.393 64.675 62.300 -0.030 0.000 1.039 20 V CB -0.792 30.999 31.823 -0.053 0.000 0.647 20 V HN 0.377 nan 8.190 nan 0.000 0.446 21 D N 0.303 120.695 120.400 -0.013 0.000 2.104 21 D HA -0.159 4.481 4.640 0.000 0.000 0.194 21 D C 2.254 178.556 176.300 0.005 0.000 0.994 21 D CA 1.761 55.759 54.000 -0.005 0.000 0.830 21 D CB -0.445 40.353 40.800 -0.003 0.000 0.959 21 D HN 0.480 nan 8.370 nan 0.000 0.452 22 A N 0.869 123.697 122.820 0.013 0.000 1.940 22 A HA -0.174 4.146 4.320 0.000 0.000 0.219 22 A C 2.393 179.986 177.584 0.016 0.000 1.176 22 A CA 1.081 53.130 52.037 0.019 0.000 0.631 22 A CB -0.702 18.317 19.000 0.032 0.000 0.814 22 A HN 0.216 nan 8.150 nan 0.000 0.446 23 I N -0.610 119.969 120.570 0.014 0.000 2.193 23 I HA -0.160 4.010 4.170 0.000 0.000 0.240 23 I C 2.185 178.306 176.117 0.006 0.000 1.084 23 I CA 0.970 62.278 61.300 0.012 0.000 1.365 23 I CB -0.425 37.581 38.000 0.010 0.000 1.064 23 I HN 0.115 nan 8.210 nan 0.000 0.410 24 V N 0.909 120.824 119.914 0.002 0.000 2.688 24 V HA -0.279 3.841 4.120 0.000 0.000 0.256 24 V C 2.382 178.477 176.094 0.001 0.000 1.084 24 V CA 1.855 64.154 62.300 -0.001 0.000 1.103 24 V CB -0.826 30.994 31.823 -0.005 0.000 0.688 24 V HN 0.486 nan 8.190 nan 0.000 0.480 25 E N -0.302 119.900 120.200 0.004 0.000 2.112 25 E HA -0.143 4.207 4.350 0.000 0.000 0.190 25 E C 2.276 178.879 176.600 0.005 0.000 0.979 25 E CA 0.976 57.378 56.400 0.005 0.000 0.814 25 E CB -0.039 29.665 29.700 0.007 0.000 0.762 25 E HN 0.553 nan 8.360 nan 0.000 0.460 26 M N 0.168 119.772 119.600 0.007 0.000 2.193 26 M HA -0.060 4.420 4.480 0.000 0.000 0.265 26 M C 2.246 178.550 176.300 0.005 0.000 1.071 26 M CA 1.008 56.312 55.300 0.007 0.000 1.140 26 M CB -0.106 32.500 32.600 0.009 0.000 1.369 26 M HN 0.165 nan 8.290 nan 0.000 0.423 27 I N -0.025 120.548 120.570 0.005 0.000 2.264 27 I HA -0.292 3.878 4.170 0.000 0.000 0.248 27 I C 2.300 178.419 176.117 0.002 0.000 1.111 27 I CA 1.425 62.727 61.300 0.003 0.000 1.382 27 I CB -0.523 37.478 38.000 0.002 0.000 1.060 27 I HN 0.384 nan 8.210 nan 0.000 0.418 28 E N 0.864 121.066 120.200 0.002 0.000 2.031 28 E HA -0.135 4.215 4.350 0.000 0.000 0.193 28 E C 1.431 178.032 176.600 0.002 0.000 0.994 28 E CA 1.210 57.611 56.400 0.001 0.000 0.800 28 E CB 0.111 29.812 29.700 0.001 0.000 0.752 28 E HN 0.552 nan 8.360 nan 0.000 0.447 64 N N 0.141 118.857 118.700 0.028 0.000 2.091 64 N HA -0.244 4.496 4.740 0.000 0.000 0.193 64 N C 1.476 176.991 175.510 0.009 0.000 1.021 64 N CA 2.197 55.257 53.050 0.017 0.000 0.862 64 N CB -0.009 38.487 38.487 0.014 0.000 1.018 64 N HN 0.654 nan 8.380 nan 0.000 0.429 65 T N 0.066 114.624 114.554 0.007 0.000 2.788 65 T HA -0.066 4.284 4.350 0.000 0.000 0.268 65 T C 1.916 176.606 174.700 -0.017 0.000 1.044 65 T CA 0.778 62.875 62.100 -0.006 0.000 1.139 65 T CB -0.486 68.376 68.868 -0.010 0.000 0.867 65 T HN 0.159 nan 8.240 nan 0.000 0.454 66 L N 0.064 121.279 121.223 -0.014 0.000 2.217 66 L HA 0.149 4.489 4.340 0.000 0.000 0.211 66 L C 2.702 179.565 176.870 -0.012 0.000 1.107 66 L CA 0.689 55.514 54.840 -0.025 0.000 0.783 66 L CB -0.581 41.468 42.059 -0.018 0.000 0.919 66 L HN 0.270 nan 8.230 nan 0.000 0.442 67 L N -0.381 120.842 121.223 -0.000 0.000 2.023 67 L HA -0.152 4.188 4.340 0.000 0.000 0.205 67 L C 2.460 179.328 176.870 -0.004 0.000 1.073 67 L CA 1.277 56.119 54.840 0.002 0.000 0.745 67 L CB -0.534 41.529 42.059 0.008 0.000 0.900 67 L HN 0.247 nan 8.230 nan 0.000 0.435 68 E N -0.069 120.128 120.200 -0.005 0.000 2.160 68 E HA -0.264 4.086 4.350 0.000 0.000 0.195 68 E C 2.212 178.805 176.600 -0.012 0.000 0.991 68 E CA 0.949 57.345 56.400 -0.007 0.000 0.810 68 E CB -0.038 29.658 29.700 -0.007 0.000 0.742 68 E HN 0.207 nan 8.360 nan 0.000 0.466 69 R N 1.102 121.591 120.500 -0.018 0.000 2.070 69 R HA -0.088 4.252 4.340 0.000 0.000 0.233 69 R C 2.104 178.391 176.300 -0.022 0.000 1.137 69 R CA 1.730 57.814 56.100 -0.026 0.000 0.945 69 R CB -0.724 29.552 30.300 -0.040 0.000 0.845 69 R HN 0.149 nan 8.270 nan 0.000 0.430 70 A N 0.300 123.109 122.820 -0.018 0.000 1.933 70 A HA -0.095 4.225 4.320 0.000 0.000 0.218 70 A C 2.238 179.817 177.584 -0.009 0.000 1.175 70 A CA 1.499 53.528 52.037 -0.013 0.000 0.628 70 A CB -0.598 18.398 19.000 -0.008 0.000 0.814 70 A HN 0.349 nan 8.150 nan 0.000 0.444 71 L N -0.781 120.437 121.223 -0.008 0.000 2.072 71 L HA -0.134 4.206 4.340 0.000 0.000 0.205 71 L C 1.854 178.719 176.870 -0.007 0.000 1.079 71 L CA 1.242 56.079 54.840 -0.006 0.000 0.752 71 L CB -0.690 41.366 42.059 -0.004 0.000 0.906 71 L HN 0.298 nan 8.230 nan 0.000 0.436 72 D N 0.158 120.552 120.400 -0.010 0.000 2.354 72 D HA -0.099 4.541 4.640 0.000 0.000 0.216 72 D C 0.430 176.723 176.300 -0.011 0.000 0.970 72 D CA 0.919 54.913 54.000 -0.010 0.000 0.905 72 D CB 0.043 40.836 40.800 -0.013 0.000 0.903 72 D HN 0.403 nan 8.370 nan 0.000 0.508 73 D N 0.000 120.393 120.400 -0.011 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 -0.011 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