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 2juv_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSD LVEALYLVCG ERGFFYTKPT 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 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 1 F C 0.000 175.793 175.800 -0.011 0.000 0.967 1 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 1 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 2 V N 0.153 120.151 119.914 0.141 0.000 5.071 2 V HA 0.312 4.476 4.120 0.073 0.000 0.300 2 V C -1.237 174.884 176.094 0.044 0.000 1.520 2 V CA -1.057 61.285 62.300 0.069 0.000 0.822 2 V CB 1.157 32.998 31.823 0.029 0.000 1.318 2 V HN 0.050 8.329 8.190 0.148 0.000 0.446 3 N N 1.644 120.348 118.700 0.007 0.000 3.040 3 N HA 0.248 4.968 4.740 -0.034 0.000 0.305 3 N C -1.580 173.877 175.510 -0.088 0.000 1.611 3 N CA 0.031 53.060 53.050 -0.036 0.000 1.049 3 N CB -0.057 38.408 38.487 -0.036 0.000 1.342 3 N HN 0.141 8.526 8.380 0.007 0.000 0.497 4 Q N -0.606 119.149 119.800 -0.075 0.000 2.495 4 Q HA 0.266 4.469 4.340 -0.228 0.000 0.283 4 Q C -0.762 175.146 176.000 -0.153 0.000 1.097 4 Q CA -0.737 55.003 55.803 -0.105 0.000 0.836 4 Q CB 1.488 30.265 28.738 0.064 0.000 1.426 4 Q HN -0.064 8.142 8.270 -0.023 0.050 0.459 5 H N -0.190 118.894 119.070 0.023 0.000 2.509 5 H HA 0.394 4.964 4.556 0.024 0.000 0.360 5 H C -1.296 174.048 175.328 0.025 0.000 1.398 5 H CA -0.277 55.785 56.048 0.023 0.000 1.429 5 H CB 0.616 30.390 29.762 0.020 0.000 1.611 5 H HN 0.277 8.880 8.280 0.539 0.000 0.606 6 L N -1.429 119.894 121.223 0.167 0.000 2.397 6 L HA 0.171 4.564 4.340 0.089 0.000 0.251 6 L C -1.895 175.023 176.870 0.080 0.000 1.064 6 L CA -0.703 54.194 54.840 0.096 0.000 0.859 6 L CB 2.389 44.488 42.059 0.066 0.000 1.468 6 L HN 0.146 8.486 8.230 0.182 0.000 0.411 7 C N -1.274 118.055 119.300 0.050 0.000 2.726 7 C HA -0.023 4.479 4.460 0.070 0.000 0.366 7 C C -0.952 174.045 174.990 0.012 0.000 1.077 7 C CA -0.422 58.625 59.018 0.049 0.000 1.022 7 C CB 1.598 29.372 27.740 0.056 0.000 1.385 7 C HN 0.369 8.688 8.230 0.032 -0.070 0.575 8 G N 5.928 114.725 108.800 -0.005 0.000 2.528 8 G HA2 -0.407 3.528 3.960 -0.043 0.000 0.262 8 G HA3 -0.407 3.547 3.960 -0.011 0.000 0.262 8 G C 1.011 175.861 174.900 -0.084 0.000 1.200 8 G CA 0.942 46.020 45.100 -0.038 0.000 0.951 8 G HN 0.187 8.491 8.290 0.023 0.000 0.566 9 S N 4.529 120.197 115.700 -0.053 0.000 2.419 9 S HA -0.256 4.172 4.470 -0.070 0.000 0.233 9 S C 1.744 176.313 174.600 -0.052 0.000 1.016 9 S CA 2.890 61.058 58.200 -0.053 0.000 0.974 9 S CB -0.415 62.769 63.200 -0.027 0.000 0.786 9 S HN 0.373 8.664 8.310 -0.031 0.000 0.492 10 D N 1.894 122.275 120.400 -0.032 0.000 2.123 10 D HA -0.263 4.750 4.640 -0.000 -0.373 0.196 10 D C 1.976 178.263 176.300 -0.021 0.000 0.992 10 D CA 3.189 57.184 54.000 -0.009 0.000 0.833 10 D CB -0.429 40.379 40.800 0.014 0.000 0.954 10 D HN -0.538 7.787 8.370 -0.025 0.030 0.455 11 L N -0.911 120.277 121.223 -0.059 0.000 2.109 11 L HA -0.095 4.219 4.340 -0.043 0.000 0.207 11 L C 1.059 177.795 176.870 -0.224 0.000 1.086 11 L CA 2.512 57.295 54.840 -0.095 0.000 0.760 11 L CB -0.320 41.693 42.059 -0.078 0.000 0.910 11 L HN -0.673 7.518 8.230 -0.061 0.003 0.437 12 V N -1.118 118.621 119.914 -0.292 0.000 2.323 12 V HA -0.359 3.196 4.120 -0.941 0.000 0.244 12 V C 1.428 177.406 176.094 -0.193 0.000 1.041 12 V CA 3.952 65.967 62.300 -0.474 0.000 1.025 12 V CB -0.935 30.713 31.823 -0.291 0.000 0.656 12 V HN -0.500 7.476 8.190 -0.227 0.078 0.451 13 E N 1.110 121.280 120.200 -0.051 0.000 2.219 13 E HA -0.409 3.981 4.350 0.066 0.000 0.198 13 E C 1.949 178.614 176.600 0.108 0.000 0.998 13 E CA 3.645 60.068 56.400 0.039 0.000 0.818 13 E CB -0.795 28.916 29.700 0.020 0.000 0.741 13 E HN 0.797 8.990 8.360 -0.065 0.128 0.477 14 A N -0.324 122.537 122.820 0.068 0.000 1.871 14 A HA -0.079 4.486 4.320 0.408 0.000 0.211 14 A C 1.951 179.510 177.584 -0.042 0.000 1.207 14 A CA 2.447 54.563 52.037 0.133 0.000 0.620 14 A CB -0.273 18.779 19.000 0.086 0.000 0.860 14 A HN -0.667 7.342 8.150 -0.014 0.133 0.450 15 L N -1.102 120.004 121.223 -0.195 0.000 2.046 15 L HA -0.420 3.830 4.340 -0.152 0.000 0.208 15 L C 2.679 179.427 176.870 -0.203 0.000 1.077 15 L CA 3.390 58.058 54.840 -0.288 0.000 0.747 15 L CB -0.467 41.199 42.059 -0.656 0.000 0.896 15 L HN 0.178 8.157 8.230 -0.240 0.107 0.432 16 Y N -1.595 118.544 120.300 -0.269 0.000 2.242 16 Y HA -0.368 4.294 4.550 0.186 0.000 0.291 16 Y C 1.938 177.870 175.900 0.053 0.000 1.137 16 Y CA 4.213 62.312 58.100 -0.002 0.000 1.181 16 Y CB -0.099 38.357 38.460 -0.007 0.000 0.989 16 Y HN 0.784 8.769 8.280 -0.261 0.138 0.527 17 L N -2.972 118.386 121.223 0.225 0.000 2.313 17 L HA -0.141 4.321 4.340 0.204 0.000 0.214 17 L C 1.288 178.231 176.870 0.122 0.000 1.119 17 L CA 1.555 56.520 54.840 0.209 0.000 0.809 17 L CB -0.079 42.175 42.059 0.326 0.000 0.933 17 L HN -0.697 7.550 8.230 0.188 0.096 0.449 18 V N -7.190 112.744 119.914 0.034 0.000 2.992 18 V HA -0.092 3.998 4.120 -0.050 0.000 0.250 18 V C 0.563 176.669 176.094 0.019 0.000 1.090 18 V CA 2.398 64.674 62.300 -0.039 0.000 1.101 18 V CB 0.816 32.555 31.823 -0.139 0.000 0.743 18 V HN -0.036 8.037 8.190 0.028 0.133 0.468 19 C N -2.208 117.129 119.300 0.061 0.000 2.992 19 C HA 0.255 4.751 4.460 0.060 0.000 0.277 19 C C 1.201 176.262 174.990 0.118 0.000 1.564 19 C CA 1.620 60.689 59.018 0.086 0.000 1.722 19 C CB 1.478 29.293 27.740 0.124 0.000 1.895 19 C HN 0.614 8.770 8.230 0.066 0.113 0.701 20 G N 0.129 109.044 108.800 0.192 0.000 4.026 20 G HA2 -0.507 3.755 3.960 0.444 0.000 0.309 20 G HA3 -0.507 3.571 3.960 0.196 0.000 0.309 20 G C 1.753 176.757 174.900 0.173 0.000 1.411 20 G CA 1.758 47.010 45.100 0.254 0.000 1.037 20 G HN -0.399 8.016 8.290 0.209 0.000 0.687 21 E N 4.000 124.264 120.200 0.106 0.000 2.107 21 E HA -0.140 4.253 4.350 0.072 0.000 0.191 21 E C 1.448 178.063 176.600 0.026 0.000 0.982 21 E CA 1.389 57.827 56.400 0.063 0.000 0.809 21 E CB 0.181 29.910 29.700 0.047 0.000 0.756 21 E HN -0.072 8.347 8.360 0.098 0.000 0.459 22 R N -2.952 117.564 120.500 0.026 0.000 2.328 22 R HA -0.034 4.299 4.340 -0.012 0.000 0.200 22 R C 0.684 176.960 176.300 -0.040 0.000 0.983 22 R CA -1.442 54.658 56.100 0.000 0.000 1.062 22 R CB -1.020 29.293 30.300 0.022 0.000 0.956 22 R HN -0.580 7.718 8.270 0.046 0.000 0.479 23 G N -0.318 108.443 108.800 -0.066 0.000 2.649 23 G HA2 -0.368 3.394 3.960 -0.329 0.000 0.281 23 G HA3 -0.368 3.353 3.960 -0.398 0.000 0.281 23 G C -1.501 173.323 174.900 -0.127 0.000 1.325 23 G CA 0.464 45.404 45.100 -0.268 0.000 0.916 23 G HN -0.643 7.427 8.290 -0.012 0.213 0.562 24 F N -6.539 113.291 119.950 -0.201 0.000 2.650 24 F HA 0.332 4.844 4.527 -0.025 0.000 0.320 24 F C -0.769 175.028 175.800 -0.005 0.000 1.091 24 F CA -1.994 55.961 58.000 -0.076 0.000 0.962 24 F CB 0.654 39.598 39.000 -0.093 0.000 1.363 24 F HN -0.456 6.944 8.300 -1.500 0.000 0.482 25 F N 1.840 121.904 119.950 0.189 0.000 2.164 25 F HA -0.072 4.468 4.527 0.021 0.000 0.287 25 F C -0.607 175.339 175.800 0.244 0.000 1.086 25 F CA 0.650 58.717 58.000 0.113 0.000 1.249 25 F CB 0.700 39.743 39.000 0.072 0.000 1.059 25 F HN 0.066 8.659 8.300 0.489 0.000 0.490 26 Y N -0.992 119.575 120.300 0.444 0.000 2.643 26 Y HA -0.226 4.462 4.550 0.230 0.000 0.062 26 Y C -1.875 174.193 175.900 0.280 0.000 1.809 26 Y CA -1.109 57.179 58.100 0.313 0.000 1.309 26 Y CB -0.297 38.381 38.460 0.364 0.000 1.957 26 Y HN -0.475 8.159 8.280 0.591 0.000 0.277 27 T N 3.052 117.464 114.554 -0.238 0.000 2.864 27 T HA 0.137 4.365 4.350 -0.204 0.000 0.276 27 T C -1.400 172.995 174.700 -0.507 0.000 1.006 27 T CA -0.492 61.435 62.100 -0.289 0.000 0.970 27 T CB 3.140 71.939 68.868 -0.114 0.000 1.420 27 T HN -0.191 8.015 8.240 -0.057 0.000 0.601 28 K N -1.499 118.742 120.400 -0.266 0.000 3.148 28 K HA 0.278 4.507 4.320 -0.152 0.000 0.219 28 K C -1.016 175.533 176.600 -0.085 0.000 2.206 28 K CA 0.783 56.959 56.287 -0.185 0.000 1.506 28 K CB -1.473 30.910 32.500 -0.195 0.000 2.496 28 K HN 0.020 8.166 8.250 -0.172 0.000 0.570 29 P HA 0.241 4.644 4.420 -0.029 0.000 0.216 29 P C 0.205 177.483 177.300 -0.036 0.000 1.151 29 P CA 1.150 64.227 63.100 -0.039 0.000 0.863 29 P CB 0.245 31.928 31.700 -0.028 0.000 0.790 30 T N 0.000 114.529 114.554 -0.042 0.000 3.816 30 T HA 0.000 4.327 4.350 -0.039 0.000 0.228 30 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 30 T CB 0.000 68.852 68.868 -0.028 0.000 0.612 30 T HN 0.000 8.212 8.240 -0.046 0.000 0.658