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_B DATA FIRST_RESID 25 DATA SEQUENCE RQNLQNLYIN RCLREICQEL KEIRAXL 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 25 R HA 0.000 nan 4.340 nan 0.000 0.208 25 R C 0.000 176.320 176.300 0.033 0.000 0.893 25 R CA 0.000 56.117 56.100 0.028 0.000 0.921 25 R CB 0.000 30.311 30.300 0.018 0.000 0.687 26 Q N 0.980 120.795 119.800 0.026 0.000 2.050 26 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 26 Q C 1.230 177.249 176.000 0.032 0.000 0.980 26 Q CA 2.238 58.056 55.803 0.026 0.000 0.840 26 Q CB -0.040 28.708 28.738 0.018 0.000 0.898 26 Q HN 0.286 nan 8.270 nan 0.000 0.424 27 N N 0.298 119.014 118.700 0.027 0.000 2.149 27 N HA -0.183 4.557 4.740 0.000 0.000 0.188 27 N C 1.677 177.210 175.510 0.038 0.000 1.019 27 N CA 1.003 54.067 53.050 0.024 0.000 0.857 27 N CB -0.328 38.168 38.487 0.015 0.000 0.997 27 N HN 0.311 nan 8.380 nan 0.000 0.426 28 L N 1.261 122.520 121.223 0.060 0.000 1.994 28 L HA -0.221 4.119 4.340 0.000 0.000 0.208 28 L C 2.484 179.467 176.870 0.189 0.000 1.071 28 L CA 1.581 56.491 54.840 0.116 0.000 0.745 28 L CB -0.428 41.707 42.059 0.126 0.000 0.892 28 L HN 0.288 nan 8.230 nan 0.000 0.431 29 Q N -0.080 119.803 119.800 0.138 0.000 2.124 29 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 29 Q C 1.755 177.831 176.000 0.126 0.000 0.977 29 Q CA 2.163 58.050 55.803 0.141 0.000 0.850 29 Q CB -0.041 28.740 28.738 0.071 0.000 0.901 29 Q HN 0.594 nan 8.270 nan 0.000 0.429 30 N N -0.137 118.607 118.700 0.074 0.000 2.188 30 N HA -0.128 4.612 4.740 0.000 0.000 0.184 30 N C 1.827 177.350 175.510 0.021 0.000 1.018 30 N CA 0.754 53.829 53.050 0.042 0.000 0.858 30 N CB -0.034 38.466 38.487 0.022 0.000 0.989 30 N HN 0.205 nan 8.380 nan 0.000 0.426 31 L N 0.086 121.306 121.223 -0.004 0.000 2.046 31 L HA -0.183 4.157 4.340 0.000 0.000 0.208 31 L C 1.593 178.357 176.870 -0.175 0.000 1.077 31 L CA 1.560 56.334 54.840 -0.110 0.000 0.747 31 L CB -0.335 41.615 42.059 -0.183 0.000 0.896 31 L HN 0.165 nan 8.230 nan 0.000 0.432 32 Y N -0.580 119.720 120.300 -0.000 0.000 2.263 32 Y HA -0.127 4.423 4.550 -0.000 0.000 0.292 32 Y C 2.331 178.231 175.900 -0.000 0.000 1.130 32 Y CA 1.584 59.684 58.100 -0.000 0.000 1.179 32 Y CB -0.274 38.186 38.460 -0.000 0.000 0.998 32 Y HN 0.143 nan 8.280 nan 0.000 0.532 33 I N -0.128 120.520 120.570 0.131 0.000 2.226 33 I HA -0.325 3.845 4.170 0.000 0.000 0.245 33 I C 1.812 177.950 176.117 0.034 0.000 1.100 33 I CA 1.237 62.580 61.300 0.072 0.000 1.374 33 I CB -0.348 37.684 38.000 0.053 0.000 1.057 33 I HN 0.233 nan 8.210 nan 0.000 0.413 34 N N 0.943 119.649 118.700 0.010 0.000 2.188 34 N HA -0.127 4.613 4.740 0.000 0.000 0.184 34 N C 1.891 177.390 175.510 -0.018 0.000 1.018 34 N CA 1.114 54.158 53.050 -0.010 0.000 0.858 34 N CB -0.247 38.226 38.487 -0.024 0.000 0.989 34 N HN 0.306 nan 8.380 nan 0.000 0.426 35 R N -0.264 120.216 120.500 -0.034 0.000 2.096 35 R HA -0.027 4.313 4.340 0.000 0.000 0.235 35 R C 2.359 178.662 176.300 0.004 0.000 1.127 35 R CA 0.968 57.049 56.100 -0.031 0.000 0.968 35 R CB -0.632 29.630 30.300 -0.064 0.000 0.861 35 R HN 0.257 nan 8.270 nan 0.000 0.440 36 C N 0.718 120.035 119.300 0.027 0.000 2.446 36 C HA 0.004 4.464 4.460 0.000 0.000 0.277 36 C C 2.458 177.459 174.990 0.019 0.000 1.275 36 C CA 0.580 59.617 59.018 0.033 0.000 1.727 36 C CB -0.907 26.861 27.740 0.046 0.000 2.010 36 C HN 0.439 nan 8.230 nan 0.000 0.486 37 L N 0.451 121.683 121.223 0.014 0.000 2.083 37 L HA -0.123 4.217 4.340 0.000 0.000 0.209 37 L C 2.886 179.758 176.870 0.004 0.000 1.083 37 L CA 1.823 56.668 54.840 0.008 0.000 0.752 37 L CB -0.786 41.277 42.059 0.007 0.000 0.899 37 L HN 0.392 nan 8.230 nan 0.000 0.433 38 R N 0.498 120.998 120.500 -0.000 0.000 2.092 38 R HA -0.216 4.124 4.340 0.000 0.000 0.231 38 R C 2.190 178.489 176.300 -0.000 0.000 1.119 38 R CA 1.682 57.780 56.100 -0.003 0.000 0.970 38 R CB -0.112 30.183 30.300 -0.010 0.000 0.864 38 R HN 0.372 nan 8.270 nan 0.000 0.440 39 E N 0.402 120.604 120.200 0.003 0.000 2.077 39 E HA -0.183 4.167 4.350 0.000 0.000 0.193 39 E C 1.950 178.554 176.600 0.006 0.000 0.989 39 E CA 1.344 57.748 56.400 0.006 0.000 0.800 39 E CB -0.055 29.652 29.700 0.011 0.000 0.746 39 E HN 0.440 nan 8.360 nan 0.000 0.452 40 I N 0.436 121.010 120.570 0.007 0.000 2.179 40 I HA -0.338 3.832 4.170 0.000 0.000 0.242 40 I C 2.526 178.646 176.117 0.004 0.000 1.088 40 I CA 0.708 62.012 61.300 0.007 0.000 1.357 40 I CB -0.259 37.745 38.000 0.008 0.000 1.051 40 I HN 0.344 nan 8.210 nan 0.000 0.409 41 C N 0.142 119.444 119.300 0.003 0.000 2.413 41 C HA -0.206 4.254 4.460 0.000 0.000 0.277 41 C C 2.871 177.862 174.990 0.001 0.000 1.265 41 C CA 1.152 60.171 59.018 0.002 0.000 1.752 41 C CB -0.972 26.768 27.740 0.000 0.000 1.998 41 C HN 0.534 nan 8.230 nan 0.000 0.489 42 Q N 1.292 121.092 119.800 0.001 0.000 2.119 42 Q HA -0.155 4.185 4.340 0.000 0.000 0.201 42 Q C 2.000 178.002 176.000 0.002 0.000 0.972 42 Q CA 1.939 57.742 55.803 0.001 0.000 0.847 42 Q CB -0.489 28.250 28.738 0.001 0.000 0.903 42 Q HN 0.740 nan 8.270 nan 0.000 0.433 43 E N -0.597 119.605 120.200 0.003 0.000 2.072 43 E HA -0.153 4.197 4.350 0.000 0.000 0.191 43 E C 1.865 178.467 176.600 0.003 0.000 0.985 43 E CA 1.080 57.482 56.400 0.003 0.000 0.801 43 E CB -0.139 29.563 29.700 0.004 0.000 0.750 43 E HN 0.454 nan 8.360 nan 0.000 0.452 44 L N 0.885 122.109 121.223 0.003 0.000 2.141 44 L HA -0.154 4.186 4.340 0.000 0.000 0.209 44 L C 2.809 179.680 176.870 0.002 0.000 1.094 44 L CA 1.049 55.890 54.840 0.002 0.000 0.763 44 L CB -0.436 41.625 42.059 0.002 0.000 0.908 44 L HN 0.125 nan 8.230 nan 0.000 0.437 45 K N 0.752 121.152 120.400 0.001 0.000 2.057 45 K HA -0.207 4.113 4.320 0.000 0.000 0.207 45 K C 1.809 178.409 176.600 0.001 0.000 1.049 45 K CA 1.578 57.866 56.287 0.001 0.000 0.931 45 K CB 0.047 32.547 32.500 0.000 0.000 0.714 45 K HN 0.412 nan 8.250 nan 0.000 0.440 46 E N 0.440 120.641 120.200 0.001 0.000 2.110 46 E HA -0.156 4.194 4.350 0.000 0.000 0.193 46 E C 2.114 178.715 176.600 0.001 0.000 0.988 46 E CA 1.160 57.561 56.400 0.001 0.000 0.804 46 E CB -0.095 29.606 29.700 0.002 0.000 0.745 46 E HN 0.340 nan 8.360 nan 0.000 0.458 47 I N 0.861 121.432 120.570 0.002 0.000 2.226 47 I HA -0.266 3.904 4.170 0.000 0.000 0.245 47 I C 2.476 178.594 176.117 0.001 0.000 1.100 47 I CA 1.108 62.409 61.300 0.002 0.000 1.374 47 I CB -0.191 37.810 38.000 0.002 0.000 1.057 47 I HN 0.021 nan 8.210 nan 0.000 0.413 48 R N 0.962 121.463 120.500 0.001 0.000 2.081 48 R HA -0.036 4.304 4.340 0.000 0.000 0.235 48 R C 1.384 177.685 176.300 0.001 0.000 1.131 48 R CA 0.915 57.016 56.100 0.001 0.000 0.960 48 R CB -0.441 29.859 30.300 0.001 0.000 0.856 48 R HN 0.327 nan 8.270 nan 0.000 0.436 51 L N 0.000 121.223 121.223 0.001 0.000 2.949 51 L HA 0.000 4.340 4.340 0.000 0.000 0.249 51 L CA 0.000 54.840 54.840 0.001 0.000 0.813 51 L CB 0.000 42.059 42.059 0.001 0.000 0.961 51 L HN 0.000 nan 8.230 nan 0.000 0.502