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 1vf5_1_R DATA FIRST_RESID 1 DATA SEQUENCE MILGAVFYIV FIALFFGIAV GIIFAIKSIK LI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 I N 2.082 122.628 120.570 -0.040 0.000 2.113 2 I HA -0.130 4.040 4.170 -0.000 0.000 0.238 2 I C 1.712 177.775 176.117 -0.089 0.000 1.070 2 I CA 2.305 63.575 61.300 -0.051 0.000 1.332 2 I CB -0.451 37.532 38.000 -0.028 0.000 1.044 2 I HN 0.710 nan 8.210 nan 0.000 0.402 3 L N -0.562 120.625 121.223 -0.059 0.000 2.353 3 L HA 0.088 4.428 4.340 -0.000 0.000 0.220 3 L C 2.315 179.011 176.870 -0.291 0.000 1.133 3 L CA 1.412 56.222 54.840 -0.050 0.000 0.798 3 L CB -1.994 40.125 42.059 0.099 0.000 0.922 3 L HN 0.313 nan 8.230 nan 0.000 0.445 4 G N 0.671 109.279 108.800 -0.320 0.000 2.556 4 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.220 4 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.220 4 G C 1.507 175.702 174.900 -1.174 0.000 1.156 4 G CA 1.214 45.896 45.100 -0.696 0.000 0.766 4 G HN 0.649 nan 8.290 nan 0.000 0.583 5 A N -0.707 121.793 122.820 -0.532 0.000 2.147 5 A HA 0.464 4.784 4.320 -0.000 0.000 0.211 5 A C 2.425 179.830 177.584 -0.299 0.000 1.160 5 A CA 0.992 52.838 52.037 -0.318 0.000 0.781 5 A CB 0.061 19.001 19.000 -0.100 0.000 0.842 5 A HN 0.223 nan 8.150 nan 0.000 0.475 6 V N -0.187 119.557 119.914 -0.283 0.000 2.332 6 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 6 V C 2.287 178.349 176.094 -0.053 0.000 1.055 6 V CA 2.470 64.703 62.300 -0.113 0.000 1.038 6 V CB -1.005 30.808 31.823 -0.017 0.000 0.651 6 V HN 0.838 nan 8.190 nan 0.000 0.450 7 F N -2.744 117.195 119.950 -0.018 0.000 2.714 7 F HA 0.226 4.753 4.527 0.000 0.000 0.294 7 F C 2.065 178.010 175.800 0.242 0.000 1.120 7 F CA -0.045 57.998 58.000 0.072 0.000 1.398 7 F CB -0.955 38.072 39.000 0.044 0.000 1.120 7 F HN 0.081 nan 8.300 nan 0.000 0.589 8 Y N 0.040 120.063 120.300 -0.461 0.000 2.333 8 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 8 Y C 2.081 177.758 175.900 -0.372 0.000 1.144 8 Y CA 0.733 58.717 58.100 -0.192 0.000 1.228 8 Y CB 0.139 38.416 38.460 -0.306 0.000 0.985 8 Y HN 0.266 nan 8.280 nan 0.000 0.542 9 I N -2.215 118.256 120.570 -0.166 0.000 4.032 9 I HA -0.062 4.108 4.170 -0.000 0.000 0.313 9 I C 1.906 177.886 176.117 -0.228 0.000 1.272 9 I CA 0.356 61.488 61.300 -0.281 0.000 1.307 9 I CB 0.042 37.944 38.000 -0.164 0.000 1.155 9 I HN -0.114 nan 8.210 nan 0.000 0.431 10 V N 1.385 121.254 119.914 -0.075 0.000 2.469 10 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 10 V C 2.382 178.493 176.094 0.028 0.000 1.064 10 V CA 2.560 64.861 62.300 0.001 0.000 1.066 10 V CB -0.614 31.257 31.823 0.080 0.000 0.667 10 V HN 0.602 nan 8.190 nan 0.000 0.461 11 F N -0.258 119.710 119.950 0.029 0.000 2.335 11 F HA 0.092 4.619 4.527 0.000 0.000 0.296 11 F C 1.847 177.586 175.800 -0.102 0.000 1.091 11 F CA 1.361 59.320 58.000 -0.069 0.000 1.399 11 F CB -0.895 38.050 39.000 -0.093 0.000 1.067 11 F HN 0.136 nan 8.300 nan 0.000 0.520 12 I N 0.911 120.902 120.570 -0.964 0.000 2.394 12 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 12 I C 2.667 178.779 176.117 -0.008 0.000 1.136 12 I CA 1.127 62.152 61.300 -0.458 0.000 1.425 12 I CB -0.511 37.212 38.000 -0.462 0.000 1.079 12 I HN 0.342 nan 8.210 nan 0.000 0.425 13 A N 0.389 123.164 122.820 -0.075 0.000 1.930 13 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 13 A C 2.251 179.900 177.584 0.108 0.000 1.175 13 A CA 1.026 53.053 52.037 -0.017 0.000 0.627 13 A CB -0.608 18.357 19.000 -0.057 0.000 0.815 13 A HN 0.360 nan 8.150 nan 0.000 0.443 14 L N -0.855 120.437 121.223 0.115 0.000 1.994 14 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 14 L C 2.319 179.371 176.870 0.303 0.000 1.071 14 L CA 1.916 56.855 54.840 0.164 0.000 0.745 14 L CB -1.318 40.816 42.059 0.125 0.000 0.892 14 L HN 0.545 nan 8.230 nan 0.000 0.431 15 F N -0.774 119.304 119.950 0.213 0.000 2.025 15 F HA -0.400 4.127 4.527 -0.000 0.000 0.297 15 F C 2.575 178.467 175.800 0.153 0.000 1.132 15 F CA 1.386 59.500 58.000 0.189 0.000 1.191 15 F CB -0.487 38.655 39.000 0.237 0.000 0.963 15 F HN 0.040 nan 8.300 nan 0.000 0.481 16 F N 0.705 120.796 119.950 0.236 0.000 2.063 16 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 16 F C 2.527 178.360 175.800 0.056 0.000 1.109 16 F CA 1.765 59.812 58.000 0.078 0.000 1.212 16 F CB -1.154 37.874 39.000 0.046 0.000 0.973 16 F HN -0.024 nan 8.300 nan 0.000 0.480 17 G N 0.601 109.588 108.800 0.312 0.000 2.599 17 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 17 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 17 G C 1.556 176.539 174.900 0.137 0.000 1.193 17 G CA 1.827 47.039 45.100 0.187 0.000 0.778 17 G HN 0.544 nan 8.290 nan 0.000 0.589 18 I N -0.798 119.862 120.570 0.150 0.000 2.188 18 I HA 0.193 4.363 4.170 -0.000 0.000 0.237 18 I C 3.021 179.160 176.117 0.037 0.000 1.073 18 I CA 1.232 62.593 61.300 0.101 0.000 1.359 18 I CB -1.037 37.039 38.000 0.127 0.000 1.083 18 I HN 0.168 nan 8.210 nan 0.000 0.412 19 A N 1.071 123.894 122.820 0.004 0.000 2.042 19 A HA -0.102 4.218 4.320 -0.000 0.000 0.222 19 A C 2.343 179.821 177.584 -0.176 0.000 1.167 19 A CA 2.242 54.211 52.037 -0.114 0.000 0.649 19 A CB -1.052 17.818 19.000 -0.216 0.000 0.809 19 A HN 0.395 nan 8.150 nan 0.000 0.457 20 V N -0.912 118.917 119.914 -0.142 0.000 2.355 20 V HA 0.036 4.156 4.120 -0.000 0.000 0.224 20 V C 2.821 178.831 176.094 -0.141 0.000 1.073 20 V CA 1.583 63.752 62.300 -0.219 0.000 1.059 20 V CB -1.488 30.284 31.823 -0.085 0.000 0.678 20 V HN 0.498 nan 8.190 nan 0.000 0.479 21 G N -0.235 108.561 108.800 -0.006 0.000 2.517 21 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.222 21 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.222 21 G C 1.473 176.417 174.900 0.073 0.000 1.109 21 G CA 1.314 46.449 45.100 0.059 0.000 0.746 21 G HN 0.486 nan 8.290 nan 0.000 0.576 22 I N 0.034 120.627 120.570 0.039 0.000 2.277 22 I HA -0.028 4.142 4.170 -0.000 0.000 0.243 22 I C 2.560 178.718 176.117 0.068 0.000 1.094 22 I CA 0.555 61.885 61.300 0.051 0.000 1.393 22 I CB -0.250 37.772 38.000 0.037 0.000 1.078 22 I HN 0.181 nan 8.210 nan 0.000 0.417 23 I N 0.982 121.572 120.570 0.034 0.000 2.127 23 I HA -0.363 3.807 4.170 -0.000 0.000 0.241 23 I C 2.290 178.582 176.117 0.292 0.000 1.075 23 I CA 1.975 63.334 61.300 0.099 0.000 1.334 23 I CB -0.139 37.873 38.000 0.021 0.000 1.040 23 I HN 0.082 nan 8.210 nan 0.000 0.405 24 F N 0.685 120.633 119.950 -0.004 0.000 2.546 24 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 24 F C 2.337 178.141 175.800 0.007 0.000 1.120 24 F CA -0.053 57.948 58.000 0.001 0.000 1.456 24 F CB -0.290 38.712 39.000 0.004 0.000 1.088 24 F HN 0.247 nan 8.300 nan 0.000 0.572 25 A N 1.217 124.154 122.820 0.195 0.000 1.839 25 A HA -0.151 4.169 4.320 -0.000 0.000 0.213 25 A C 1.589 179.218 177.584 0.075 0.000 1.274 25 A CA 1.199 53.303 52.037 0.112 0.000 0.608 25 A CB -0.919 18.131 19.000 0.084 0.000 0.920 25 A HN 0.153 nan 8.150 nan 0.000 0.465 26 I N 0.228 120.835 120.570 0.062 0.000 3.369 26 I HA -0.034 4.136 4.170 -0.000 0.000 0.288 26 I C 1.326 177.464 176.117 0.035 0.000 1.321 26 I CA 0.809 62.133 61.300 0.041 0.000 1.358 26 I CB -0.384 37.637 38.000 0.035 0.000 1.038 26 I HN 0.066 nan 8.210 nan 0.000 0.516 27 K N -0.373 120.057 120.400 0.050 0.000 2.546 27 K HA 0.203 4.523 4.320 -0.000 0.000 0.198 27 K C 1.445 178.028 176.600 -0.028 0.000 1.028 27 K CA 0.305 56.606 56.287 0.025 0.000 1.150 27 K CB 0.086 32.624 32.500 0.064 0.000 0.876 27 K HN 0.216 nan 8.250 nan 0.000 0.508 28 S N -1.100 114.592 115.700 -0.014 0.000 2.483 28 S HA 0.197 4.667 4.470 -0.000 0.000 0.280 28 S C 1.119 175.712 174.600 -0.012 0.000 1.059 28 S CA -0.326 57.856 58.200 -0.029 0.000 1.359 28 S CB 0.236 63.411 63.200 -0.041 0.000 1.171 28 S HN 0.214 nan 8.310 nan 0.000 0.625 29 I N 2.058 122.629 120.570 0.001 0.000 2.928 29 I HA 0.087 4.257 4.170 -0.000 0.000 0.266 29 I C 1.329 177.446 176.117 0.001 0.000 1.234 29 I CA 0.868 62.170 61.300 0.004 0.000 1.483 29 I CB -0.168 37.839 38.000 0.011 0.000 1.097 29 I HN 0.272 nan 8.210 nan 0.000 0.455 30 K N -0.119 120.280 120.400 -0.001 0.000 2.684 30 K HA 0.189 4.509 4.320 -0.000 0.000 0.189 30 K C 0.958 177.554 176.600 -0.007 0.000 1.154 30 K CA -0.290 55.995 56.287 -0.003 0.000 1.109 30 K CB -0.031 32.470 32.500 0.002 0.000 0.826 30 K HN 0.010 nan 8.250 nan 0.000 0.501 31 L N 1.543 122.757 121.223 -0.015 0.000 1.938 31 L HA 0.205 4.545 4.340 -0.000 0.000 0.212 31 L C 0.902 177.758 176.870 -0.024 0.000 1.085 31 L CA 1.427 56.253 54.840 -0.024 0.000 0.760 31 L CB -0.152 41.880 42.059 -0.045 0.000 0.888 31 L HN 0.255 nan 8.230 nan 0.000 0.433 32 I N 0.000 120.554 120.570 -0.027 0.000 0.000 32 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 32 I CA 0.000 61.286 61.300 -0.023 0.000 0.000 32 I CB 0.000 37.984 38.000 -0.027 0.000 0.000 32 I HN 0.000 nan 8.210 nan 0.000 0.000