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 1ovx_1_B DATA FIRST_RESID 11 DATA SEQUENCE LLYCSFCGKS QHEVRKLIAG PSVYICDECV DLCNDIIR 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 11 L HA 0.000 4.257 4.340 -0.138 0.000 0.249 11 L C 0.000 176.644 176.870 -0.376 0.000 1.165 11 L CA 0.000 54.670 54.840 -0.284 0.000 0.813 11 L CB 0.000 41.785 42.059 -0.457 0.000 0.961 12 L N 0.572 121.339 121.223 -0.760 0.000 2.325 12 L HA 0.278 4.401 4.340 -0.362 0.000 0.279 12 L C -1.373 175.297 176.870 -0.334 0.000 1.054 12 L CA -0.655 53.847 54.840 -0.564 0.000 0.804 12 L CB 0.895 42.560 42.059 -0.655 0.000 1.200 12 L HN -0.445 6.979 8.230 -1.343 0.000 0.436 13 Y N -1.100 119.136 120.300 -0.107 0.000 2.307 13 Y HA 0.107 4.777 4.550 -0.042 -0.146 0.324 13 Y C -0.545 175.359 175.900 0.007 0.000 1.238 13 Y CA -2.823 55.252 58.100 -0.042 0.000 1.280 13 Y CB 0.469 38.908 38.460 -0.035 0.000 1.248 13 Y HN -0.460 7.504 8.280 -0.526 0.000 0.508 14 C N 3.248 122.668 119.300 0.200 0.000 2.648 14 C HA 0.099 4.625 4.460 0.109 0.000 0.419 14 C C 2.320 177.430 174.990 0.201 0.000 1.352 14 C CA 0.583 59.705 59.018 0.173 0.000 1.816 14 C CB 0.397 28.270 27.740 0.221 0.000 2.598 14 C HN 0.128 8.493 8.230 0.225 0.000 0.598 15 S N 9.441 125.140 115.700 -0.001 0.000 2.419 15 S HA -0.232 4.292 4.470 0.091 0.000 0.233 15 S C -0.003 174.413 174.600 -0.308 0.000 1.016 15 S CA 3.297 61.389 58.200 -0.180 0.000 0.974 15 S CB -0.175 62.730 63.200 -0.493 0.000 0.786 15 S HN 0.757 9.056 8.310 -0.019 0.000 0.492 16 F N -0.752 119.255 119.950 0.094 0.000 2.208 16 F HA 0.063 4.625 4.527 0.059 0.000 0.282 16 F C 1.103 176.943 175.800 0.067 0.000 1.071 16 F CA 1.585 59.624 58.000 0.066 0.000 1.228 16 F CB 0.048 39.075 39.000 0.044 0.000 1.088 16 F HN -0.531 7.832 8.300 0.151 0.028 0.512 17 C N -3.302 116.175 119.300 0.294 0.000 2.446 17 C HA -0.118 4.431 4.460 0.148 0.000 0.279 17 C C 1.099 176.171 174.990 0.137 0.000 1.366 17 C CA 0.601 59.723 59.018 0.174 0.000 1.763 17 C CB -0.306 27.523 27.740 0.149 0.000 1.929 17 C HN -0.259 8.193 8.230 0.369 0.000 0.509 18 G N -0.547 108.360 108.800 0.178 0.000 2.200 18 G HA2 -0.443 3.793 3.960 0.302 0.000 0.268 18 G HA3 -0.443 3.546 3.960 0.047 0.000 0.268 18 G C -0.616 174.348 174.900 0.107 0.000 0.986 18 G CA 0.936 46.125 45.100 0.147 0.000 0.677 18 G HN 0.167 8.441 8.290 0.223 0.150 0.532 19 K N -0.916 119.555 120.400 0.118 0.000 2.154 19 K HA 0.098 4.561 4.320 0.059 -0.107 0.264 19 K C -0.012 176.647 176.600 0.099 0.000 1.008 19 K CA -0.674 55.664 56.287 0.085 0.000 0.937 19 K CB 1.251 33.795 32.500 0.074 0.000 1.002 19 K HN -0.485 7.754 8.250 0.136 0.092 0.469 20 S N 2.170 117.916 115.700 0.076 0.000 2.580 20 S HA -0.176 4.347 4.470 0.089 0.000 0.266 20 S C 0.768 175.394 174.600 0.043 0.000 1.354 20 S CA 0.950 59.195 58.200 0.076 0.000 1.008 20 S CB 1.397 64.647 63.200 0.083 0.000 0.898 20 S HN 0.371 9.080 8.310 0.063 -0.361 0.555 21 Q N 1.402 121.194 119.800 -0.013 0.000 2.135 21 Q HA -0.254 4.039 4.340 -0.079 0.000 0.204 21 Q C 1.341 177.199 176.000 -0.236 0.000 0.981 21 Q CA 2.838 58.553 55.803 -0.146 0.000 0.856 21 Q CB -0.069 28.500 28.738 -0.281 0.000 0.902 21 Q HN 0.572 8.843 8.270 0.002 0.000 0.425 22 H N -3.798 115.288 119.070 0.026 0.000 2.592 22 H HA 0.134 4.710 4.556 0.033 0.000 0.265 22 H C 0.396 175.740 175.328 0.027 0.000 0.955 22 H CA 1.379 57.443 56.048 0.027 0.000 1.175 22 H CB 0.558 30.331 29.762 0.018 0.000 1.433 22 H HN -0.598 7.750 8.280 0.129 0.009 0.537 23 E N -0.271 120.001 120.200 0.121 0.000 2.204 23 E HA -0.257 4.142 4.350 0.082 0.000 0.195 23 E C 0.170 176.807 176.600 0.062 0.000 0.990 23 E CA 1.794 58.243 56.400 0.081 0.000 0.821 23 E CB 0.412 30.151 29.700 0.065 0.000 0.750 23 E HN 0.038 8.312 8.360 0.111 0.152 0.477 24 V N -2.331 117.614 119.914 0.052 0.000 2.644 24 V HA 0.044 4.189 4.120 0.041 0.000 0.295 24 V C 0.115 176.232 176.094 0.038 0.000 1.053 24 V CA -1.382 60.942 62.300 0.041 0.000 0.987 24 V CB 0.635 32.480 31.823 0.037 0.000 1.006 24 V HN -0.807 7.381 8.190 0.046 0.030 0.472 25 R N 3.835 124.355 120.500 0.034 0.000 2.081 25 R HA -0.283 4.081 4.340 0.039 0.000 0.235 25 R C 0.164 176.480 176.300 0.026 0.000 1.131 25 R CA 2.219 58.338 56.100 0.032 0.000 0.960 25 R CB 0.281 30.596 30.300 0.025 0.000 0.856 25 R HN 0.294 8.583 8.270 0.031 0.000 0.436 26 K N -0.728 119.683 120.400 0.020 0.000 2.358 26 K HA 0.162 4.491 4.320 0.014 0.000 0.260 26 K C -2.138 174.468 176.600 0.011 0.000 0.956 26 K CA -1.059 55.236 56.287 0.013 0.000 0.834 26 K CB 1.211 33.716 32.500 0.010 0.000 1.102 26 K HN -0.382 7.881 8.250 0.021 0.000 0.431 27 L N 3.694 124.919 121.223 0.003 0.000 2.436 27 L HA 0.330 4.799 4.340 0.019 -0.118 0.268 27 L C -1.280 175.592 176.870 0.004 0.000 0.974 27 L CA -1.203 53.640 54.840 0.004 0.000 0.826 27 L CB 2.814 44.856 42.059 -0.028 0.000 1.291 27 L HN 0.337 8.568 8.230 0.002 0.000 0.406 28 I N 5.072 125.646 120.570 0.007 0.000 2.336 28 I HA 0.198 4.354 4.170 -0.023 0.000 0.292 28 I C -1.675 174.406 176.117 -0.059 0.000 0.991 28 I CA -0.966 60.319 61.300 -0.025 0.000 1.227 28 I CB 1.633 39.610 38.000 -0.038 0.000 1.366 28 I HN 0.699 8.920 8.210 0.020 0.000 0.466 29 A N 6.916 129.683 122.820 -0.088 0.000 2.305 29 A HA 0.318 4.401 4.320 -0.396 0.000 0.322 29 A C -1.056 176.312 177.584 -0.361 0.000 1.187 29 A CA -0.811 51.087 52.037 -0.231 0.000 0.825 29 A CB 1.338 20.332 19.000 -0.009 0.000 1.164 29 A HN 0.343 8.460 8.150 -0.056 0.000 0.498 30 G N 0.747 109.140 108.800 -0.678 0.000 2.574 30 G HA2 0.295 4.104 3.960 -0.253 0.000 0.299 30 G HA3 0.295 4.082 3.960 -0.368 -0.048 0.299 30 G C -2.727 171.943 174.900 -0.383 0.000 1.298 30 G CA -1.702 43.151 45.100 -0.411 0.000 0.952 30 G HN -0.518 6.963 8.290 -1.349 0.000 0.477 31 P HA -0.141 4.245 4.420 -0.056 0.000 0.219 31 P C -0.904 176.355 177.300 -0.070 0.000 1.145 31 P CA 1.270 64.313 63.100 -0.094 0.000 0.813 31 P CB 0.643 32.307 31.700 -0.061 0.000 0.771 32 S N -7.608 108.014 115.700 -0.131 0.000 2.631 32 S HA -0.031 4.491 4.470 0.087 0.000 0.248 32 S C -1.740 172.827 174.600 -0.056 0.000 0.949 32 S CA -0.061 58.124 58.200 -0.024 0.000 1.470 32 S CB 1.390 64.584 63.200 -0.009 0.000 1.248 32 S HN -0.502 7.615 8.310 -0.214 0.064 0.662 33 V N 1.983 121.740 119.914 -0.261 0.000 2.588 33 V HA 0.183 4.293 4.120 -0.017 0.000 0.304 33 V C -2.357 173.475 176.094 -0.437 0.000 1.042 33 V CA -0.681 61.507 62.300 -0.186 0.000 0.877 33 V CB 2.056 33.809 31.823 -0.116 0.000 0.996 33 V HN -0.583 7.275 8.190 -0.375 0.107 0.425 34 Y N 5.039 125.308 120.300 -0.050 0.000 2.350 34 Y HA 0.430 5.144 4.550 -0.038 -0.187 0.338 34 Y C -1.043 174.851 175.900 -0.011 0.000 0.961 34 Y CA -1.295 56.779 58.100 -0.043 0.000 1.100 34 Y CB 2.503 40.921 38.460 -0.070 0.000 1.179 34 Y HN 0.207 8.602 8.280 0.191 0.000 0.454 35 I N 1.032 121.664 120.570 0.104 0.000 2.802 35 I HA 0.660 4.916 4.170 0.143 0.000 0.298 35 I C -1.978 174.178 176.117 0.066 0.000 1.176 35 I CA -2.048 59.311 61.300 0.098 0.000 1.025 35 I CB 4.466 42.506 38.000 0.066 0.000 1.243 35 I HN -0.327 7.914 8.210 0.053 0.000 0.424 36 C N 5.045 124.385 119.300 0.066 0.000 2.548 36 C HA 0.748 5.347 4.460 0.032 -0.119 0.412 36 C C 0.676 175.676 174.990 0.016 0.000 1.588 36 C CA -1.808 57.234 59.018 0.040 0.000 1.861 36 C CB 1.819 29.588 27.740 0.050 0.000 1.983 36 C HN 0.430 8.714 8.230 0.090 0.000 0.497 37 D N 0.733 121.139 120.400 0.009 0.000 2.149 37 D HA -0.282 4.351 4.640 -0.012 0.000 0.201 37 D C 1.580 177.871 176.300 -0.015 0.000 0.972 37 D CA 3.095 57.092 54.000 -0.005 0.000 0.835 37 D CB 0.345 41.144 40.800 -0.002 0.000 0.966 37 D HN 0.174 8.553 8.370 0.015 0.000 0.476 38 E N -0.268 119.929 120.200 -0.004 0.000 2.110 38 E HA -0.375 3.964 4.350 -0.018 0.000 0.193 38 E C 1.994 178.567 176.600 -0.045 0.000 0.988 38 E CA 3.416 59.808 56.400 -0.013 0.000 0.804 38 E CB -0.377 29.328 29.700 0.009 0.000 0.745 38 E HN 0.460 8.825 8.360 0.009 0.000 0.458 39 C N -2.776 116.496 119.300 -0.046 0.000 2.436 39 C HA -0.164 4.175 4.460 -0.202 0.000 0.277 39 C C 2.325 177.184 174.990 -0.219 0.000 1.241 39 C CA 2.191 61.115 59.018 -0.156 0.000 1.721 39 C CB -2.096 25.598 27.740 -0.075 0.000 2.043 39 C HN 0.163 8.390 8.230 -0.005 0.000 0.472 40 V N -1.008 118.826 119.914 -0.134 0.000 2.427 40 V HA -0.351 3.674 4.120 -0.159 0.000 0.248 40 V C 1.687 177.721 176.094 -0.100 0.000 1.051 40 V CA 3.307 65.535 62.300 -0.121 0.000 1.048 40 V CB -0.316 31.465 31.823 -0.071 0.000 0.666 40 V HN -0.847 7.293 8.190 -0.083 0.000 0.456 41 D N 1.020 121.375 120.400 -0.075 0.000 2.097 41 D HA -0.249 4.362 4.640 -0.049 0.000 0.195 41 D C 2.631 178.890 176.300 -0.067 0.000 0.989 41 D CA 3.527 57.493 54.000 -0.057 0.000 0.827 41 D CB -0.364 40.413 40.800 -0.038 0.000 0.966 41 D HN -0.020 8.311 8.370 -0.065 0.000 0.456 42 L N -1.191 119.982 121.223 -0.083 0.000 2.095 42 L HA -0.189 4.116 4.340 -0.058 0.000 0.204 42 L C 2.217 179.018 176.870 -0.116 0.000 1.080 42 L CA 2.716 57.506 54.840 -0.083 0.000 0.759 42 L CB 0.089 42.102 42.059 -0.078 0.000 0.914 42 L HN 0.089 8.157 8.230 -0.088 0.109 0.439 43 C N -1.029 118.160 119.300 -0.185 0.000 2.446 43 C HA -0.446 3.898 4.460 -0.194 0.000 0.277 43 C C 1.916 176.829 174.990 -0.128 0.000 1.275 43 C CA 5.255 64.144 59.018 -0.214 0.000 1.727 43 C CB -0.744 26.773 27.740 -0.370 0.000 2.010 43 C HN 0.716 8.704 8.230 -0.211 0.115 0.486 44 N N 0.212 118.847 118.700 -0.108 0.000 2.149 44 N HA -0.306 4.394 4.740 -0.066 0.000 0.188 44 N C 2.024 177.502 175.510 -0.053 0.000 1.019 44 N CA 3.253 56.261 53.050 -0.070 0.000 0.857 44 N CB -0.838 37.613 38.487 -0.059 0.000 0.997 44 N HN 0.576 8.744 8.380 -0.121 0.139 0.426 45 D N -0.118 120.251 120.400 -0.053 0.000 2.117 45 D HA -0.186 4.435 4.640 -0.031 0.000 0.197 45 D C 1.867 178.147 176.300 -0.034 0.000 0.987 45 D CA 2.746 56.723 54.000 -0.038 0.000 0.829 45 D CB -0.324 40.455 40.800 -0.035 0.000 0.961 45 D HN -0.676 7.649 8.370 -0.062 0.007 0.460 46 I N -1.257 119.288 120.570 -0.042 0.000 2.163 46 I HA -0.320 3.837 4.170 -0.022 0.000 0.240 46 I C 1.996 178.097 176.117 -0.026 0.000 1.081 46 I CA 2.776 64.058 61.300 -0.031 0.000 1.353 46 I CB 0.345 38.324 38.000 -0.036 0.000 1.054 46 I HN -0.747 7.351 8.210 -0.056 0.079 0.407 47 I N -1.032 119.517 120.570 -0.034 0.000 2.361 47 I HA -0.312 3.849 4.170 -0.016 0.000 0.251 47 I C 0.654 176.760 176.117 -0.020 0.000 1.133 47 I CA 2.083 63.368 61.300 -0.024 0.000 1.413 47 I CB 0.525 38.507 38.000 -0.030 0.000 1.073 47 I HN -0.236 7.945 8.210 -0.049 0.000 0.424 48 R N 0.000 120.486 120.500 -0.024 0.000 0.000 48 R HA 0.000 4.330 4.340 -0.016 0.000 0.000 48 R CA 0.000 56.089 56.100 -0.019 0.000 0.000 48 R CB 0.000 30.287 30.300 -0.021 0.000 0.000 48 R HN 0.000 8.133 8.270 -0.030 0.119 0.000