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 1v6r_1_A DATA FIRST_RESID 1 DATA SEQUENCE cScSSLMDKE cVYFcHLDII W 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 c HA 0.000 4.374 4.570 -0.326 0.000 0.325 1 c C 0.000 174.065 174.090 -0.041 0.000 1.270 1 c CA 0.000 56.243 56.329 -0.144 0.000 1.963 1 c CB 0.000 42.458 42.510 -0.086 0.000 2.134 2 S N 3.673 119.352 115.700 -0.035 0.000 2.240 2 S HA 0.068 4.529 4.470 -0.014 0.000 0.234 2 S C -1.326 173.280 174.600 0.011 0.000 0.850 2 S CA 0.303 58.499 58.200 -0.007 0.000 1.015 2 S CB -0.600 62.603 63.200 0.005 0.000 1.268 2 S HN 0.070 8.354 8.310 -0.043 0.000 0.384 3 c N 5.919 124.518 118.600 -0.002 0.000 2.595 3 c HA 0.355 4.956 4.570 0.052 0.000 0.338 3 c C 0.791 174.877 174.090 -0.006 0.000 1.219 3 c CA -1.088 55.249 56.329 0.013 0.000 1.811 3 c CB 2.750 45.248 42.510 -0.021 0.000 2.313 3 c HN 0.329 8.545 8.230 -0.022 0.000 0.499 4 S N 1.985 117.684 115.700 -0.001 0.000 2.359 4 S HA -0.264 4.203 4.470 -0.005 0.000 0.222 4 S C 0.085 174.670 174.600 -0.025 0.000 1.038 4 S CA 2.343 60.537 58.200 -0.010 0.000 1.051 4 S CB 0.380 63.577 63.200 -0.007 0.000 0.944 4 S HN 0.524 8.843 8.310 0.015 0.000 0.433 5 S N 0.049 115.724 115.700 -0.042 0.000 2.659 5 S HA 0.197 4.642 4.470 -0.042 0.000 0.312 5 S C 0.318 174.872 174.600 -0.077 0.000 1.114 5 S CA -1.017 57.152 58.200 -0.052 0.000 1.063 5 S CB 1.320 64.488 63.200 -0.052 0.000 0.996 5 S HN -0.638 7.644 8.310 -0.047 0.000 0.478 6 L N 8.239 129.419 121.223 -0.071 0.000 2.349 6 L HA -0.134 4.142 4.340 -0.107 0.000 0.220 6 L C 0.641 177.444 176.870 -0.112 0.000 1.130 6 L CA 2.027 56.813 54.840 -0.090 0.000 0.791 6 L CB -0.119 41.901 42.059 -0.065 0.000 0.918 6 L HN 0.828 9.025 8.230 -0.054 0.000 0.444 7 M N -3.332 116.209 119.600 -0.098 0.000 2.556 7 M HA -0.067 4.350 4.480 -0.104 0.000 0.245 7 M C -0.604 175.612 176.300 -0.140 0.000 1.128 7 M CA 0.330 55.568 55.300 -0.104 0.000 1.069 7 M CB 0.624 33.180 32.600 -0.073 0.000 1.469 7 M HN -0.726 7.460 8.290 -0.081 0.055 0.494 8 D N -0.321 119.982 120.400 -0.161 0.000 2.192 8 D HA -0.221 4.329 4.640 -0.150 0.000 0.238 8 D C -0.018 176.106 176.300 -0.294 0.000 1.348 8 D CA 1.429 55.311 54.000 -0.197 0.000 0.938 8 D CB 1.008 41.685 40.800 -0.205 0.000 1.256 8 D HN -0.392 7.715 8.370 -0.145 0.175 0.529 9 K N -0.693 119.502 120.400 -0.341 0.000 2.323 9 K HA 0.113 4.133 4.320 -0.500 0.000 0.232 9 K C 1.565 177.633 176.600 -0.887 0.000 1.068 9 K CA 1.833 57.831 56.287 -0.481 0.000 0.892 9 K CB 0.741 33.092 32.500 -0.249 0.000 1.207 9 K HN 0.212 8.296 8.250 -0.277 0.000 0.456 10 E N -0.785 119.062 120.200 -0.589 0.000 2.152 10 E HA -0.120 3.863 4.350 -0.613 0.000 0.192 10 E C 1.634 177.511 176.600 -1.205 0.000 0.983 10 E CA 2.453 58.483 56.400 -0.618 0.000 0.818 10 E CB -0.087 29.536 29.700 -0.127 0.000 0.758 10 E HN 0.366 8.522 8.360 -0.340 0.000 0.467 11 c N -2.047 116.040 118.600 -0.855 0.000 2.437 11 c HA -0.129 3.701 4.570 -1.233 0.000 0.283 11 c C 1.493 175.108 174.090 -0.792 0.000 1.424 11 c CA 1.931 57.763 56.329 -0.828 0.000 1.782 11 c CB -1.518 40.853 42.510 -0.232 0.000 1.833 11 c HN 0.069 7.970 8.230 -0.523 0.015 0.532 12 V N -0.726 118.722 119.914 -0.778 0.000 2.535 12 V HA -0.278 3.623 4.120 -0.365 0.000 0.246 12 V C 1.858 177.658 176.094 -0.490 0.000 1.045 12 V CA 3.524 65.490 62.300 -0.557 0.000 1.058 12 V CB 0.275 31.768 31.823 -0.550 0.000 0.689 12 V HN -0.845 6.649 8.190 -0.855 0.183 0.461 13 Y N -0.852 119.155 120.300 -0.489 0.000 2.403 13 Y HA -0.257 4.174 4.550 -0.197 0.000 0.291 13 Y C 1.996 177.830 175.900 -0.110 0.000 1.143 13 Y CA 1.029 58.951 58.100 -0.297 0.000 1.257 13 Y CB -1.161 37.128 38.460 -0.285 0.000 0.984 13 Y HN -0.810 6.640 8.280 -1.212 0.102 0.550 14 F N -2.142 117.809 119.950 0.002 0.000 2.293 14 F HA -0.135 4.380 4.527 -0.021 0.000 0.300 14 F C 1.416 177.054 175.800 -0.270 0.000 1.086 14 F CA 0.875 58.831 58.000 -0.073 0.000 1.375 14 F CB -1.349 37.609 39.000 -0.069 0.000 1.045 14 F HN -0.657 7.108 8.300 -0.831 0.037 0.516 15 c N -1.353 117.145 118.600 -0.169 0.000 2.449 15 c HA -0.041 4.083 4.570 -0.743 0.000 0.322 15 c C -1.009 172.715 174.090 -0.610 0.000 1.309 15 c CA 0.355 56.387 56.329 -0.496 0.000 1.657 15 c CB -1.767 40.609 42.510 -0.224 0.000 1.718 15 c HN -0.280 7.739 8.230 -0.127 0.135 0.596 16 H N -6.192 112.926 119.070 0.080 0.000 2.984 16 H HA -0.351 4.232 4.556 0.045 0.000 0.297 16 H C -1.491 173.860 175.328 0.038 0.000 1.295 16 H CA 0.095 56.172 56.048 0.048 0.000 1.158 16 H CB -3.726 26.053 29.762 0.030 0.000 1.361 16 H HN -0.137 7.933 8.280 -0.157 0.116 0.416 17 L N 1.514 122.809 121.223 0.121 0.000 2.828 17 L HA 0.053 4.444 4.340 0.085 0.000 0.233 17 L C -0.984 175.962 176.870 0.126 0.000 1.250 17 L CA -1.278 53.633 54.840 0.118 0.000 1.125 17 L CB -0.711 41.405 42.059 0.095 0.000 1.432 17 L HN -0.777 7.523 8.230 0.116 0.000 0.444 18 D N 0.114 120.520 120.400 0.009 0.000 2.980 18 D HA -0.429 4.116 4.640 -0.158 0.000 0.218 18 D C -0.843 175.216 176.300 -0.401 0.000 1.225 18 D CA 0.691 54.604 54.000 -0.146 0.000 0.804 18 D CB -0.117 40.616 40.800 -0.111 0.000 0.906 18 D HN -0.383 7.956 8.370 0.032 0.050 0.396 19 I N -5.769 114.524 120.570 -0.460 0.000 2.741 19 I HA -0.117 3.147 4.170 -1.510 0.000 0.288 19 I C -1.252 174.122 176.117 -1.237 0.000 1.192 19 I CA 0.842 61.600 61.300 -0.903 0.000 1.426 19 I CB 0.390 38.130 38.000 -0.433 0.000 1.367 19 I HN -0.201 7.853 8.210 -0.260 0.000 0.563 20 I N 7.289 127.004 120.570 -1.425 0.000 2.620 20 I HA 0.227 3.663 4.170 -1.223 0.000 0.280 20 I C -0.271 175.709 176.117 -0.228 0.000 1.143 20 I CA -2.498 58.291 61.300 -0.852 0.000 1.163 20 I CB -2.179 35.545 38.000 -0.460 0.000 1.461 20 I HN 0.124 6.961 8.210 -2.290 0.000 0.530 21 W N 0.000 121.207 121.300 -0.154 0.000 2.388 21 W HA 0.000 4.654 4.660 -0.010 0.000 0.303 21 W CA 0.000 57.318 57.345 -0.045 0.000 1.226 21 W CB 0.000 29.453 29.460 -0.012 0.000 1.126 21 W HN 0.000 7.354 8.180 -1.376 0.000 0.535