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 1yod_1_A DATA FIRST_RESID 22 DATA SEQUENCE QQARQNLQNL YINRCLREIC QELKEIRAXL 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 22 Q HA 0.000 nan 4.340 nan 0.000 0.214 22 Q C 0.000 176.001 176.000 0.001 0.000 1.003 22 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 22 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 23 Q N 1.888 121.689 119.800 0.002 0.000 2.167 23 Q HA 0.132 4.472 4.340 -0.000 0.000 0.202 23 Q C 1.945 177.948 176.000 0.005 0.000 0.970 23 Q CA 2.104 57.909 55.803 0.004 0.000 0.855 23 Q CB -0.091 28.649 28.738 0.004 0.000 0.911 23 Q HN 0.517 nan 8.270 nan 0.000 0.438 24 A N 0.264 123.086 122.820 0.003 0.000 1.968 24 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 24 A C 2.042 179.628 177.584 0.004 0.000 1.169 24 A CA 1.316 53.355 52.037 0.004 0.000 0.638 24 A CB -0.496 18.505 19.000 0.002 0.000 0.812 24 A HN 0.390 nan 8.150 nan 0.000 0.446 25 R N -0.556 119.944 120.500 0.000 0.000 2.075 25 R HA -0.200 4.140 4.340 -0.000 0.000 0.232 25 R C 2.328 178.630 176.300 0.005 0.000 1.126 25 R CA 1.896 57.994 56.100 -0.003 0.000 0.963 25 R CB -0.317 29.979 30.300 -0.007 0.000 0.858 25 R HN 0.496 nan 8.270 nan 0.000 0.435 26 Q N 0.812 120.617 119.800 0.007 0.000 2.061 26 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 26 Q C 1.562 177.574 176.000 0.020 0.000 0.984 26 Q CA 2.265 58.076 55.803 0.014 0.000 0.846 26 Q CB -0.228 28.516 28.738 0.011 0.000 0.902 26 Q HN 0.376 nan 8.270 nan 0.000 0.421 27 N N -0.087 118.623 118.700 0.017 0.000 2.120 27 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 27 N C 1.585 177.114 175.510 0.031 0.000 1.024 27 N CA 1.232 54.294 53.050 0.021 0.000 0.852 27 N CB -0.467 38.029 38.487 0.016 0.000 1.003 27 N HN 0.303 nan 8.380 nan 0.000 0.424 28 L N 1.515 122.755 121.223 0.028 0.000 2.046 28 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 28 L C 2.368 179.283 176.870 0.074 0.000 1.077 28 L CA 1.694 56.558 54.840 0.040 0.000 0.747 28 L CB -0.641 41.428 42.059 0.017 0.000 0.896 28 L HN 0.215 nan 8.230 nan 0.000 0.432 29 Q N -0.822 119.014 119.800 0.060 0.000 2.124 29 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 29 Q C 1.870 177.943 176.000 0.122 0.000 0.977 29 Q CA 1.792 57.655 55.803 0.099 0.000 0.850 29 Q CB -0.057 28.717 28.738 0.059 0.000 0.901 29 Q HN 0.595 nan 8.270 nan 0.000 0.429 30 N N 0.518 119.262 118.700 0.072 0.000 2.120 30 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 30 N C 1.821 177.362 175.510 0.052 0.000 1.024 30 N CA 1.135 54.216 53.050 0.052 0.000 0.852 30 N CB -0.329 38.178 38.487 0.033 0.000 1.003 30 N HN 0.291 nan 8.380 nan 0.000 0.424 31 L N -0.561 120.700 121.223 0.063 0.000 2.093 31 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 31 L C 2.294 179.208 176.870 0.072 0.000 1.085 31 L CA 0.945 55.817 54.840 0.054 0.000 0.755 31 L CB -0.459 41.634 42.059 0.056 0.000 0.904 31 L HN 0.152 nan 8.230 nan 0.000 0.435 32 Y N 0.866 121.166 120.300 -0.000 0.000 2.145 32 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 32 Y C 2.364 178.264 175.900 -0.000 0.000 1.145 32 Y CA 1.476 59.576 58.100 -0.000 0.000 1.148 32 Y CB -0.165 38.295 38.460 -0.000 0.000 0.981 32 Y HN -0.002 nan 8.280 nan 0.000 0.507 33 I N 0.535 121.072 120.570 -0.055 0.000 2.252 33 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 33 I C 2.579 178.615 176.117 -0.135 0.000 1.102 33 I CA 1.551 62.773 61.300 -0.129 0.000 1.385 33 I CB -0.639 37.361 38.000 0.000 0.000 1.064 33 I HN 0.391 nan 8.210 nan 0.000 0.414 34 N N 1.770 120.426 118.700 -0.074 0.000 2.061 34 N HA -0.284 4.456 4.740 -0.000 0.000 0.193 34 N C 2.081 177.537 175.510 -0.090 0.000 1.030 34 N CA 1.977 54.991 53.050 -0.061 0.000 0.856 34 N CB -0.061 38.409 38.487 -0.027 0.000 1.023 34 N HN 0.245 nan 8.380 nan 0.000 0.424 35 R N 0.750 121.177 120.500 -0.121 0.000 2.075 35 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 35 R C 2.551 178.748 176.300 -0.172 0.000 1.126 35 R CA 1.762 57.787 56.100 -0.126 0.000 0.963 35 R CB -1.029 29.203 30.300 -0.113 0.000 0.858 35 R HN 0.291 nan 8.270 nan 0.000 0.435 36 C N 0.392 119.521 119.300 -0.285 0.000 2.413 36 C HA -0.029 4.431 4.460 -0.000 0.000 0.276 36 C C 2.553 177.462 174.990 -0.136 0.000 1.236 36 C CA 0.785 59.655 59.018 -0.247 0.000 1.735 36 C CB -1.083 26.460 27.740 -0.328 0.000 2.031 36 C HN 0.528 nan 8.230 nan 0.000 0.474 37 L N 0.342 121.496 121.223 -0.115 0.000 2.093 37 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 37 L C 2.860 179.696 176.870 -0.056 0.000 1.085 37 L CA 1.309 56.107 54.840 -0.070 0.000 0.755 37 L CB -0.791 41.235 42.059 -0.055 0.000 0.904 37 L HN 0.374 nan 8.230 nan 0.000 0.435 38 R N 0.796 121.260 120.500 -0.059 0.000 2.091 38 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 38 R C 2.074 178.350 176.300 -0.041 0.000 1.136 38 R CA 1.796 57.870 56.100 -0.044 0.000 0.959 38 R CB -0.073 30.202 30.300 -0.042 0.000 0.856 38 R HN 0.417 nan 8.270 nan 0.000 0.437 39 E N 0.193 120.363 120.200 -0.051 0.000 2.077 39 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 39 E C 2.077 178.656 176.600 -0.034 0.000 0.989 39 E CA 1.491 57.867 56.400 -0.042 0.000 0.800 39 E CB -0.110 29.560 29.700 -0.049 0.000 0.746 39 E HN 0.404 nan 8.360 nan 0.000 0.452 40 I N 0.663 121.209 120.570 -0.040 0.000 2.226 40 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 40 I C 2.390 178.493 176.117 -0.023 0.000 1.100 40 I CA 0.669 61.951 61.300 -0.030 0.000 1.374 40 I CB -0.221 37.759 38.000 -0.033 0.000 1.057 40 I HN 0.268 nan 8.210 nan 0.000 0.413 41 C N 0.049 119.334 119.300 -0.025 0.000 2.429 41 C HA -0.202 4.258 4.460 -0.000 0.000 0.277 41 C C 2.876 177.857 174.990 -0.016 0.000 1.262 41 C CA 1.148 60.154 59.018 -0.019 0.000 1.733 41 C CB -0.908 26.821 27.740 -0.020 0.000 2.010 41 C HN 0.525 nan 8.230 nan 0.000 0.483 42 Q N 1.370 121.159 119.800 -0.018 0.000 2.061 42 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 42 Q C 1.866 177.859 176.000 -0.012 0.000 0.984 42 Q CA 2.014 57.808 55.803 -0.014 0.000 0.846 42 Q CB -0.416 28.313 28.738 -0.015 0.000 0.902 42 Q HN 0.687 nan 8.270 nan 0.000 0.421 43 E N -0.316 119.876 120.200 -0.013 0.000 2.077 43 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 43 E C 2.060 178.655 176.600 -0.009 0.000 0.989 43 E CA 1.371 57.765 56.400 -0.011 0.000 0.800 43 E CB -0.227 29.465 29.700 -0.012 0.000 0.746 43 E HN 0.373 nan 8.360 nan 0.000 0.452 44 L N 0.852 122.069 121.223 -0.010 0.000 2.131 44 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 44 L C 2.296 179.161 176.870 -0.008 0.000 1.092 44 L CA 1.147 55.982 54.840 -0.009 0.000 0.759 44 L CB -0.332 41.721 42.059 -0.010 0.000 0.903 44 L HN 0.046 nan 8.230 nan 0.000 0.435 45 K N 0.185 120.581 120.400 -0.008 0.000 2.097 45 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 45 K C 1.978 178.575 176.600 -0.006 0.000 1.049 45 K CA 1.302 57.585 56.287 -0.007 0.000 0.933 45 K CB -0.063 32.432 32.500 -0.007 0.000 0.717 45 K HN 0.369 nan 8.250 nan 0.000 0.442 46 E N 0.778 120.974 120.200 -0.006 0.000 2.072 46 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 46 E C 2.027 178.624 176.600 -0.005 0.000 0.985 46 E CA 0.992 57.389 56.400 -0.005 0.000 0.801 46 E CB -0.100 29.596 29.700 -0.005 0.000 0.750 46 E HN 0.259 nan 8.360 nan 0.000 0.452 47 I N 0.857 121.424 120.570 -0.005 0.000 2.179 47 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 47 I C 2.488 178.603 176.117 -0.004 0.000 1.088 47 I CA 1.156 62.453 61.300 -0.004 0.000 1.357 47 I CB -0.217 37.780 38.000 -0.005 0.000 1.051 47 I HN 0.023 nan 8.210 nan 0.000 0.409 48 R N 0.927 121.425 120.500 -0.004 0.000 2.103 48 R HA -0.097 4.243 4.340 -0.000 0.000 0.242 48 R C 1.365 177.663 176.300 -0.003 0.000 1.142 48 R CA 1.159 57.257 56.100 -0.004 0.000 0.960 48 R CB -0.514 29.783 30.300 -0.004 0.000 0.858 48 R HN 0.363 nan 8.270 nan 0.000 0.439 51 L N 0.000 121.222 121.223 -0.002 0.000 2.949 51 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 51 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 51 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 51 L HN 0.000 nan 8.230 nan 0.000 0.502