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 1fmh_14_B DATA FIRST_RESID 1 DATA SEQUENCE EVQALKKRVQ ALKARNYAAK QKVQALRHKC G 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 1 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 V N 8.871 128.785 119.914 -0.001 0.000 2.255 2 V HA -0.439 3.680 4.120 -0.001 0.000 0.247 2 V C 1.517 177.610 176.094 -0.001 0.000 1.051 2 V CA 3.292 65.591 62.300 -0.001 0.000 1.018 2 V CB -0.168 31.654 31.823 -0.002 0.000 0.641 2 V HN 0.515 8.705 8.190 -0.001 0.000 0.445 3 Q N -0.091 119.708 119.800 -0.002 0.000 2.135 3 Q HA -0.265 4.074 4.340 -0.003 0.000 0.204 3 Q C 2.177 178.176 176.000 -0.001 0.000 0.981 3 Q CA 3.454 59.256 55.803 -0.002 0.000 0.856 3 Q CB -0.216 28.521 28.738 -0.002 0.000 0.902 3 Q HN 0.317 8.586 8.270 -0.001 0.000 0.425 4 A N -1.247 121.572 122.820 -0.001 0.000 1.877 4 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 4 A C 2.232 179.816 177.584 -0.000 0.000 1.186 4 A CA 2.947 54.984 52.037 -0.000 0.000 0.620 4 A CB -0.798 18.202 19.000 0.000 0.000 0.822 4 A HN 0.038 8.089 8.150 -0.001 0.099 0.443 5 L N -2.787 118.435 121.223 -0.000 0.000 2.093 5 L HA -0.485 3.856 4.340 0.001 0.000 0.208 5 L C 2.352 179.222 176.870 -0.000 0.000 1.085 5 L CA 2.769 57.609 54.840 0.000 0.000 0.755 5 L CB -0.571 41.488 42.059 0.000 0.000 0.904 5 L HN 0.152 8.382 8.230 -0.000 0.000 0.435 6 K N -0.592 119.807 120.400 -0.002 0.000 2.032 6 K HA -0.425 3.893 4.320 -0.003 0.000 0.209 6 K C 2.370 178.969 176.600 -0.003 0.000 1.048 6 K CA 4.092 60.378 56.287 -0.003 0.000 0.927 6 K CB -0.377 32.121 32.500 -0.004 0.000 0.712 6 K HN 0.195 8.431 8.250 -0.002 0.013 0.441 7 K N -1.549 118.849 120.400 -0.002 0.000 2.148 7 K HA -0.234 4.084 4.320 -0.003 0.000 0.204 7 K C 2.563 179.164 176.600 0.000 0.000 1.050 7 K CA 2.430 58.716 56.287 -0.001 0.000 0.942 7 K CB -0.554 31.945 32.500 -0.001 0.000 0.724 7 K HN -0.454 7.795 8.250 -0.002 0.000 0.446 8 R N 0.132 120.633 120.500 0.001 0.000 2.073 8 R HA -0.221 4.121 4.340 0.004 0.000 0.234 8 R C 2.161 178.463 176.300 0.004 0.000 1.134 8 R CA 2.659 58.761 56.100 0.003 0.000 0.952 8 R CB -0.916 29.385 30.300 0.003 0.000 0.850 8 R HN -0.457 7.690 8.270 0.001 0.123 0.433 9 V N 0.790 120.705 119.914 0.002 0.000 2.255 9 V HA -0.487 3.636 4.120 0.004 0.000 0.247 9 V C 2.308 178.404 176.094 0.002 0.000 1.051 9 V CA 4.382 66.683 62.300 0.002 0.000 1.018 9 V CB -0.667 31.156 31.823 -0.001 0.000 0.641 9 V HN 0.485 8.492 8.190 0.001 0.183 0.445 10 Q N -1.376 118.423 119.800 -0.002 0.000 2.084 10 Q HA -0.357 3.977 4.340 -0.010 0.000 0.202 10 Q C 2.580 178.581 176.000 0.003 0.000 0.978 10 Q CA 2.890 58.690 55.803 -0.005 0.000 0.844 10 Q CB -0.851 27.881 28.738 -0.009 0.000 0.898 10 Q HN -0.074 8.194 8.270 -0.003 0.000 0.426 11 A N 0.143 122.967 122.820 0.006 0.000 1.902 11 A HA -0.249 4.078 4.320 0.013 0.000 0.217 11 A C 2.363 179.958 177.584 0.019 0.000 1.181 11 A CA 3.025 55.069 52.037 0.012 0.000 0.623 11 A CB -0.771 18.235 19.000 0.009 0.000 0.818 11 A HN 0.085 8.237 8.150 0.004 0.000 0.443 12 L N -1.762 119.471 121.223 0.017 0.000 2.005 12 L HA -0.439 3.915 4.340 0.022 0.000 0.207 12 L C 2.556 179.445 176.870 0.033 0.000 1.072 12 L CA 3.156 58.009 54.840 0.022 0.000 0.744 12 L CB -0.249 41.820 42.059 0.016 0.000 0.895 12 L HN 0.166 8.403 8.230 0.012 0.000 0.433 13 K N -1.290 119.127 120.400 0.028 0.000 2.152 13 K HA -0.370 3.980 4.320 0.049 0.000 0.206 13 K C 2.396 179.037 176.600 0.069 0.000 1.048 13 K CA 2.844 59.155 56.287 0.039 0.000 0.933 13 K CB -1.135 31.372 32.500 0.012 0.000 0.721 13 K HN 0.383 8.537 8.250 0.018 0.106 0.447 14 A N -0.772 122.079 122.820 0.053 0.000 1.873 14 A HA -0.190 4.184 4.320 0.089 0.000 0.215 14 A C 2.145 179.800 177.584 0.118 0.000 1.186 14 A CA 3.128 55.213 52.037 0.080 0.000 0.616 14 A CB -0.644 18.383 19.000 0.044 0.000 0.823 14 A HN 0.068 8.219 8.150 0.032 0.018 0.442 15 R N -1.609 118.935 120.500 0.073 0.000 2.092 15 R HA -0.272 4.102 4.340 0.056 0.000 0.231 15 R C 2.196 178.532 176.300 0.060 0.000 1.119 15 R CA 2.320 58.455 56.100 0.057 0.000 0.970 15 R CB -0.311 30.010 30.300 0.035 0.000 0.864 15 R HN -0.308 7.919 8.270 0.055 0.075 0.440 16 N N 0.184 118.927 118.700 0.071 0.000 2.166 16 N HA -0.291 4.473 4.740 0.040 0.000 0.186 16 N C 2.137 177.703 175.510 0.094 0.000 1.019 16 N CA 3.612 56.701 53.050 0.066 0.000 0.856 16 N CB -0.287 38.238 38.487 0.064 0.000 0.993 16 N HN 0.508 8.744 8.380 0.069 0.186 0.426 17 Y N 1.455 121.754 120.300 -0.001 0.000 2.114 17 Y HA -0.449 4.100 4.550 -0.003 0.000 0.284 17 Y C 1.143 177.041 175.900 -0.002 0.000 1.143 17 Y CA 3.551 61.650 58.100 -0.002 0.000 1.135 17 Y CB -0.096 38.363 38.460 -0.003 0.000 0.980 17 Y HN 0.100 8.321 8.280 0.232 0.198 0.499 18 A N -2.424 120.368 122.820 -0.046 0.000 1.902 18 A HA -0.448 3.707 4.320 -0.276 0.000 0.217 18 A C 1.899 179.415 177.584 -0.114 0.000 1.181 18 A CA 2.840 54.798 52.037 -0.131 0.000 0.623 18 A CB -0.983 18.010 19.000 -0.011 0.000 0.818 18 A HN -0.329 7.903 8.150 0.136 0.000 0.443 19 A N -1.728 121.061 122.820 -0.053 0.000 1.902 19 A HA -0.307 3.990 4.320 -0.037 0.000 0.217 19 A C 2.052 179.601 177.584 -0.058 0.000 1.181 19 A CA 3.179 55.192 52.037 -0.040 0.000 0.623 19 A CB -0.794 18.200 19.000 -0.011 0.000 0.818 19 A HN 0.421 8.453 8.150 -0.016 0.108 0.443 20 K N -1.769 118.588 120.400 -0.071 0.000 2.097 20 K HA -0.377 3.917 4.320 -0.043 0.000 0.206 20 K C 2.909 179.442 176.600 -0.111 0.000 1.049 20 K CA 3.508 59.752 56.287 -0.073 0.000 0.933 20 K CB -0.251 32.216 32.500 -0.054 0.000 0.717 20 K HN 0.095 8.202 8.250 -0.062 0.106 0.442 21 Q N -1.620 118.068 119.800 -0.186 0.000 2.123 21 Q HA -0.176 4.068 4.340 -0.161 0.000 0.199 21 Q C 2.479 178.414 176.000 -0.107 0.000 0.966 21 Q CA 2.084 57.777 55.803 -0.183 0.000 0.845 21 Q CB -0.660 27.912 28.738 -0.276 0.000 0.907 21 Q HN -0.505 7.514 8.270 -0.236 0.109 0.439 22 K N 0.649 120.996 120.400 -0.090 0.000 2.032 22 K HA -0.263 4.030 4.320 -0.044 0.000 0.209 22 K C 2.532 179.113 176.600 -0.031 0.000 1.048 22 K CA 2.800 59.057 56.287 -0.050 0.000 0.927 22 K CB -0.382 32.094 32.500 -0.040 0.000 0.712 22 K HN -0.042 7.958 8.250 -0.108 0.185 0.441 23 V N -0.590 119.305 119.914 -0.032 0.000 2.287 23 V HA -0.533 3.581 4.120 -0.010 0.000 0.248 23 V C 2.256 178.345 176.094 -0.010 0.000 1.053 23 V CA 4.783 67.073 62.300 -0.017 0.000 1.027 23 V CB -0.275 31.538 31.823 -0.017 0.000 0.646 23 V HN 0.432 8.491 8.190 -0.043 0.106 0.447 24 Q N -1.200 118.586 119.800 -0.022 0.000 2.119 24 Q HA -0.362 3.978 4.340 0.001 0.000 0.201 24 Q C 2.528 178.535 176.000 0.012 0.000 0.972 24 Q CA 3.065 58.860 55.803 -0.014 0.000 0.847 24 Q CB -0.235 28.476 28.738 -0.045 0.000 0.903 24 Q HN -0.594 7.651 8.270 -0.040 0.000 0.433 25 A N 0.546 123.365 122.820 -0.001 0.000 1.873 25 A HA -0.296 4.055 4.320 0.052 0.000 0.215 25 A C 1.870 179.495 177.584 0.067 0.000 1.186 25 A CA 3.243 55.300 52.037 0.033 0.000 0.616 25 A CB -0.494 18.506 19.000 -0.000 0.000 0.823 25 A HN 0.455 8.400 8.150 -0.027 0.189 0.442 26 L N -2.217 119.025 121.223 0.031 0.000 2.017 26 L HA -0.469 3.884 4.340 0.021 0.000 0.208 26 L C 2.716 179.605 176.870 0.032 0.000 1.073 26 L CA 3.257 58.112 54.840 0.024 0.000 0.745 26 L CB -0.490 41.574 42.059 0.008 0.000 0.894 26 L HN 0.586 8.711 8.230 0.012 0.113 0.432 27 R N -3.163 117.361 120.500 0.039 0.000 2.152 27 R HA -0.300 4.122 4.340 0.021 -0.069 0.232 27 R C 1.856 178.197 176.300 0.069 0.000 1.117 27 R CA 3.079 59.203 56.100 0.041 0.000 0.981 27 R CB -0.185 30.137 30.300 0.036 0.000 0.870 27 R HN -0.052 8.238 8.270 0.033 0.000 0.451 28 H N -0.994 118.068 119.070 -0.014 0.000 2.372 28 H HA -0.030 4.520 4.556 -0.011 0.000 0.301 28 H C 0.948 176.270 175.328 -0.011 0.000 1.065 28 H CA 2.221 58.261 56.048 -0.013 0.000 1.364 28 H CB 0.419 30.172 29.762 -0.015 0.000 1.406 28 H HN -0.464 7.775 8.280 0.167 0.141 0.521 29 K N -2.120 118.274 120.400 -0.010 0.000 2.031 29 K HA -0.150 4.089 4.320 -0.136 0.000 0.205 29 K C 1.089 177.647 176.600 -0.071 0.000 1.049 29 K CA 2.095 58.342 56.287 -0.066 0.000 0.939 29 K CB 0.955 33.455 32.500 0.000 0.000 0.717 29 K HN 0.030 8.228 8.250 0.091 0.107 0.438 30 C N -5.870 113.408 119.300 -0.036 0.000 4.049 30 C HA 0.328 4.761 4.460 -0.044 0.000 0.493 30 C C 1.540 176.517 174.990 -0.021 0.000 1.535 30 C CA -1.452 57.547 59.018 -0.032 0.000 2.218 30 C CB 1.571 29.299 27.740 -0.020 0.000 3.323 30 C HN 0.215 8.326 8.230 -0.014 0.110 0.654 31 G N 0.000 108.795 108.800 -0.009 0.000 5.446 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.967 3.960 0.009 -0.001 0.244 31 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 31 G HN 0.000 8.129 8.290 -0.002 0.159 0.925