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_A 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 -0.377 0.000 1.165 11 L CA 0.000 54.670 54.840 -0.283 0.000 0.813 11 L CB 0.000 41.785 42.059 -0.456 0.000 0.961 12 L N 0.570 121.336 121.223 -0.762 0.000 2.325 12 L HA 0.277 4.400 4.340 -0.363 0.000 0.279 12 L C -1.376 175.294 176.870 -0.334 0.000 1.054 12 L CA -0.662 53.839 54.840 -0.566 0.000 0.804 12 L CB 0.901 42.562 42.059 -0.663 0.000 1.200 12 L HN -0.446 6.978 8.230 -1.343 0.000 0.436 13 Y N -0.867 119.369 120.300 -0.107 0.000 2.307 13 Y HA 0.085 4.755 4.550 -0.042 -0.145 0.324 13 Y C -0.329 175.575 175.900 0.008 0.000 1.238 13 Y CA -2.496 55.579 58.100 -0.042 0.000 1.280 13 Y CB 0.449 38.888 38.460 -0.035 0.000 1.248 13 Y HN -0.413 7.558 8.280 -0.516 0.000 0.508 14 C N 3.945 123.363 119.300 0.197 0.000 2.648 14 C HA 0.136 4.661 4.460 0.110 0.000 0.419 14 C C 2.256 177.366 174.990 0.199 0.000 1.352 14 C CA 0.184 59.305 59.018 0.171 0.000 1.816 14 C CB 0.607 28.478 27.740 0.219 0.000 2.598 14 C HN 0.063 8.427 8.230 0.223 0.000 0.598 15 S N 9.483 125.185 115.700 0.003 0.000 2.419 15 S HA -0.228 4.297 4.470 0.092 0.000 0.233 15 S C 0.015 174.431 174.600 -0.306 0.000 1.016 15 S CA 3.302 61.397 58.200 -0.176 0.000 0.974 15 S CB -0.187 62.723 63.200 -0.482 0.000 0.786 15 S HN 0.772 9.074 8.310 -0.013 0.000 0.492 16 F N -0.036 119.970 119.950 0.093 0.000 2.222 16 F HA -0.037 4.525 4.527 0.059 0.000 0.285 16 F C 1.544 177.383 175.800 0.066 0.000 1.068 16 F CA 1.762 59.801 58.000 0.066 0.000 1.265 16 F CB 0.073 39.100 39.000 0.044 0.000 1.087 16 F HN -0.615 7.763 8.300 0.176 0.028 0.511 17 C N -4.040 115.435 119.300 0.291 0.000 2.446 17 C HA -0.097 4.451 4.460 0.148 0.000 0.279 17 C C 1.151 176.223 174.990 0.137 0.000 1.366 17 C CA 0.351 59.473 59.018 0.174 0.000 1.763 17 C CB -0.998 26.831 27.740 0.148 0.000 1.929 17 C HN 0.010 8.456 8.230 0.361 0.000 0.509 18 G N -0.453 108.454 108.800 0.178 0.000 2.200 18 G HA2 -0.444 3.789 3.960 0.301 0.000 0.268 18 G HA3 -0.444 3.543 3.960 0.046 0.000 0.268 18 G C -0.607 174.357 174.900 0.106 0.000 0.986 18 G CA 0.954 46.142 45.100 0.147 0.000 0.677 18 G HN 0.171 8.444 8.290 0.223 0.150 0.532 19 K N -0.908 119.563 120.400 0.118 0.000 2.154 19 K HA 0.095 4.559 4.320 0.059 -0.109 0.264 19 K C -0.009 176.651 176.600 0.099 0.000 1.008 19 K CA -0.666 55.672 56.287 0.085 0.000 0.937 19 K CB 1.243 33.788 32.500 0.074 0.000 1.002 19 K HN -0.484 7.754 8.250 0.136 0.093 0.469 20 S N 2.186 117.932 115.700 0.077 0.000 2.580 20 S HA -0.176 4.348 4.470 0.089 0.000 0.266 20 S C 0.764 175.390 174.600 0.043 0.000 1.354 20 S CA 0.954 59.200 58.200 0.076 0.000 1.008 20 S CB 1.403 64.653 63.200 0.083 0.000 0.898 20 S HN 0.370 9.081 8.310 0.063 -0.363 0.555 21 Q N 1.378 121.171 119.800 -0.012 0.000 2.135 21 Q HA -0.254 4.040 4.340 -0.077 0.000 0.204 21 Q C 1.367 177.225 176.000 -0.235 0.000 0.981 21 Q CA 2.842 58.558 55.803 -0.145 0.000 0.856 21 Q CB -0.067 28.503 28.738 -0.279 0.000 0.902 21 Q HN 0.572 8.844 8.270 0.003 0.000 0.425 22 H N -3.779 115.307 119.070 0.026 0.000 2.592 22 H HA 0.136 4.712 4.556 0.034 0.000 0.265 22 H C 0.424 175.768 175.328 0.027 0.000 0.955 22 H CA 1.357 57.422 56.048 0.028 0.000 1.175 22 H CB 0.553 30.326 29.762 0.019 0.000 1.433 22 H HN -0.601 7.747 8.280 0.130 0.010 0.537 23 E N -0.282 119.990 120.200 0.121 0.000 2.204 23 E HA -0.258 4.141 4.350 0.082 0.000 0.195 23 E C 0.199 176.837 176.600 0.062 0.000 0.990 23 E CA 1.748 58.197 56.400 0.081 0.000 0.821 23 E CB 0.397 30.136 29.700 0.065 0.000 0.750 23 E HN 0.037 8.310 8.360 0.111 0.153 0.477 24 V N -2.376 117.569 119.914 0.052 0.000 2.743 24 V HA 0.045 4.189 4.120 0.041 0.000 0.301 24 V C 0.066 176.183 176.094 0.039 0.000 1.057 24 V CA -1.467 60.858 62.300 0.041 0.000 1.006 24 V CB 0.703 32.548 31.823 0.037 0.000 1.024 24 V HN -0.797 7.389 8.190 0.047 0.032 0.473 25 R N 2.740 123.260 120.500 0.033 0.000 2.075 25 R HA -0.249 4.114 4.340 0.039 0.000 0.232 25 R C 0.145 176.461 176.300 0.026 0.000 1.126 25 R CA 2.074 58.193 56.100 0.032 0.000 0.963 25 R CB 0.314 30.628 30.300 0.025 0.000 0.858 25 R HN 0.268 8.557 8.270 0.031 0.000 0.435 26 K N -0.545 119.867 120.400 0.020 0.000 2.323 26 K HA 0.167 4.495 4.320 0.014 0.000 0.259 26 K C -2.146 174.460 176.600 0.011 0.000 0.947 26 K CA -1.056 55.239 56.287 0.013 0.000 0.819 26 K CB 1.241 33.747 32.500 0.010 0.000 1.109 26 K HN -0.388 7.874 8.250 0.021 0.000 0.429 27 L N 3.727 124.952 121.223 0.003 0.000 2.436 27 L HA 0.326 4.795 4.340 0.018 -0.118 0.268 27 L C -1.289 175.583 176.870 0.004 0.000 0.974 27 L CA -1.159 53.684 54.840 0.004 0.000 0.826 27 L CB 2.743 44.785 42.059 -0.028 0.000 1.291 27 L HN 0.335 8.565 8.230 0.001 0.000 0.406 28 I N 5.197 125.770 120.570 0.006 0.000 2.336 28 I HA 0.195 4.351 4.170 -0.025 0.000 0.292 28 I C -1.665 174.414 176.117 -0.063 0.000 0.991 28 I CA -0.947 60.337 61.300 -0.027 0.000 1.227 28 I CB 1.559 39.535 38.000 -0.039 0.000 1.366 28 I HN 0.712 8.932 8.210 0.018 0.000 0.466 29 A N 6.968 129.733 122.820 -0.091 0.000 2.305 29 A HA 0.326 4.403 4.320 -0.406 0.000 0.322 29 A C -1.047 176.320 177.584 -0.363 0.000 1.187 29 A CA -0.821 51.074 52.037 -0.236 0.000 0.825 29 A CB 1.362 20.355 19.000 -0.012 0.000 1.164 29 A HN 0.344 8.459 8.150 -0.058 0.000 0.498 30 G N 0.793 109.185 108.800 -0.679 0.000 2.574 30 G HA2 0.295 4.103 3.960 -0.253 0.000 0.299 30 G HA3 0.295 4.079 3.960 -0.368 -0.045 0.299 30 G C -2.717 171.954 174.900 -0.380 0.000 1.298 30 G CA -1.727 43.127 45.100 -0.411 0.000 0.952 30 G HN -0.513 6.966 8.290 -1.351 0.000 0.477 31 P HA -0.151 4.237 4.420 -0.054 0.000 0.219 31 P C -0.901 176.359 177.300 -0.067 0.000 1.145 31 P CA 1.284 64.329 63.100 -0.092 0.000 0.813 31 P CB 0.640 32.304 31.700 -0.060 0.000 0.771 32 S N -7.542 108.081 115.700 -0.127 0.000 2.631 32 S HA -0.027 4.496 4.470 0.089 0.000 0.248 32 S C -1.762 172.804 174.600 -0.056 0.000 0.949 32 S CA -0.094 58.093 58.200 -0.023 0.000 1.470 32 S CB 1.420 64.615 63.200 -0.008 0.000 1.248 32 S HN -0.498 7.623 8.310 -0.208 0.063 0.662 33 V N 1.810 121.566 119.914 -0.264 0.000 2.588 33 V HA 0.186 4.296 4.120 -0.018 0.000 0.304 33 V C -2.384 173.443 176.094 -0.444 0.000 1.042 33 V CA -0.673 61.514 62.300 -0.189 0.000 0.877 33 V CB 2.206 33.957 31.823 -0.120 0.000 0.996 33 V HN -0.588 7.256 8.190 -0.389 0.113 0.425 34 Y N 4.891 125.160 120.300 -0.051 0.000 2.361 34 Y HA 0.444 5.157 4.550 -0.038 -0.186 0.337 34 Y C -1.036 174.857 175.900 -0.011 0.000 0.965 34 Y CA -1.299 56.775 58.100 -0.044 0.000 1.091 34 Y CB 2.571 40.989 38.460 -0.071 0.000 1.182 34 Y HN 0.201 8.593 8.280 0.186 0.000 0.450 35 I N 1.046 121.678 120.570 0.103 0.000 2.802 35 I HA 0.670 4.926 4.170 0.142 0.000 0.298 35 I C -1.998 174.158 176.117 0.066 0.000 1.176 35 I CA -2.017 59.341 61.300 0.098 0.000 1.025 35 I CB 4.467 42.506 38.000 0.066 0.000 1.243 35 I HN -0.321 7.921 8.210 0.053 0.000 0.424 36 C N 5.080 124.420 119.300 0.066 0.000 2.548 36 C HA 0.747 5.345 4.460 0.032 -0.118 0.412 36 C C 0.666 175.665 174.990 0.016 0.000 1.588 36 C CA -1.816 57.226 59.018 0.040 0.000 1.861 36 C CB 1.838 29.608 27.740 0.050 0.000 1.983 36 C HN 0.438 8.722 8.230 0.090 0.000 0.497 37 D N 0.723 121.129 120.400 0.009 0.000 2.149 37 D HA -0.280 4.353 4.640 -0.012 0.000 0.201 37 D C 1.574 177.866 176.300 -0.014 0.000 0.972 37 D CA 3.086 57.083 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 0.185 8.564 8.370 0.015 0.000 0.476 38 E N -0.263 119.935 120.200 -0.004 0.000 2.110 38 E HA -0.372 3.968 4.350 -0.017 0.000 0.193 38 E C 1.990 178.564 176.600 -0.044 0.000 0.988 38 E CA 3.419 59.812 56.400 -0.012 0.000 0.804 38 E CB -0.376 29.330 29.700 0.010 0.000 0.745 38 E HN 0.458 8.823 8.360 0.010 0.000 0.458 39 C N -2.772 116.501 119.300 -0.044 0.000 2.436 39 C HA -0.162 4.179 4.460 -0.198 0.000 0.277 39 C C 2.328 177.189 174.990 -0.214 0.000 1.241 39 C CA 2.180 61.107 59.018 -0.151 0.000 1.721 39 C CB -2.095 25.604 27.740 -0.069 0.000 2.043 39 C HN 0.168 8.396 8.230 -0.004 0.000 0.472 40 V N -1.033 118.803 119.914 -0.130 0.000 2.427 40 V HA -0.347 3.679 4.120 -0.156 0.000 0.248 40 V C 1.685 177.720 176.094 -0.098 0.000 1.051 40 V CA 3.310 65.539 62.300 -0.118 0.000 1.048 40 V CB -0.305 31.476 31.823 -0.070 0.000 0.666 40 V HN -0.851 7.291 8.190 -0.080 0.000 0.456 41 D N 1.014 121.369 120.400 -0.074 0.000 2.097 41 D HA -0.248 4.363 4.640 -0.049 0.000 0.195 41 D C 2.629 178.889 176.300 -0.067 0.000 0.989 41 D CA 3.511 57.478 54.000 -0.056 0.000 0.827 41 D CB -0.355 40.422 40.800 -0.038 0.000 0.966 41 D HN -0.021 8.311 8.370 -0.064 0.000 0.456 42 L N -1.196 119.977 121.223 -0.083 0.000 2.095 42 L HA -0.194 4.111 4.340 -0.058 0.000 0.204 42 L C 2.232 179.032 176.870 -0.116 0.000 1.080 42 L CA 2.727 57.517 54.840 -0.083 0.000 0.759 42 L CB 0.081 42.093 42.059 -0.078 0.000 0.914 42 L HN 0.100 8.168 8.230 -0.087 0.110 0.439 43 C N -1.096 118.093 119.300 -0.185 0.000 2.446 43 C HA -0.447 3.896 4.460 -0.195 0.000 0.277 43 C C 1.908 176.821 174.990 -0.128 0.000 1.275 43 C CA 5.247 64.137 59.018 -0.214 0.000 1.727 43 C CB -0.739 26.778 27.740 -0.370 0.000 2.010 43 C HN 0.683 8.673 8.230 -0.211 0.114 0.486 44 N N 0.221 118.856 118.700 -0.108 0.000 2.149 44 N HA -0.307 4.393 4.740 -0.066 0.000 0.188 44 N C 2.033 177.511 175.510 -0.053 0.000 1.019 44 N CA 3.256 56.264 53.050 -0.070 0.000 0.857 44 N CB -0.844 37.607 38.487 -0.059 0.000 0.997 44 N HN 0.528 8.700 8.380 -0.121 0.135 0.426 45 D N -0.121 120.247 120.400 -0.053 0.000 2.117 45 D HA -0.183 4.438 4.640 -0.031 0.000 0.197 45 D C 1.858 178.138 176.300 -0.034 0.000 0.987 45 D CA 2.750 56.727 54.000 -0.038 0.000 0.829 45 D CB -0.326 40.453 40.800 -0.035 0.000 0.961 45 D HN -0.666 7.659 8.370 -0.062 0.007 0.460 46 I N -1.277 119.268 120.570 -0.042 0.000 2.193 46 I HA -0.315 3.841 4.170 -0.023 0.000 0.240 46 I C 1.981 178.082 176.117 -0.027 0.000 1.084 46 I CA 2.734 64.015 61.300 -0.032 0.000 1.365 46 I CB 0.350 38.328 38.000 -0.036 0.000 1.064 46 I HN -0.748 7.346 8.210 -0.057 0.082 0.410 47 I N -0.890 119.660 120.570 -0.035 0.000 2.361 47 I HA -0.319 3.842 4.170 -0.016 0.000 0.251 47 I C 0.711 176.816 176.117 -0.020 0.000 1.133 47 I CA 2.151 63.436 61.300 -0.024 0.000 1.413 47 I CB 0.528 38.510 38.000 -0.030 0.000 1.073 47 I HN -0.208 7.972 8.210 -0.050 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 8.134 8.270 -0.031 0.118 0.000