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 1btr_1_A DATA FIRST_RESID 2 DATA SEQUENCE VLAAVIFIYF AALSPAITFG 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 2 V HA 0.000 4.150 4.120 0.050 0.000 0.244 2 V C 0.000 176.131 176.094 0.062 0.000 1.182 2 V CA 0.000 62.329 62.300 0.048 0.000 1.235 2 V CB 0.000 31.845 31.823 0.036 0.000 1.184 3 L N 1.916 123.170 121.223 0.052 0.000 2.079 3 L HA -0.152 4.217 4.340 0.047 0.000 0.210 3 L C 2.005 178.918 176.870 0.072 0.000 1.081 3 L CA 2.649 57.518 54.840 0.049 0.000 0.752 3 L CB -1.819 40.256 42.059 0.027 0.000 0.896 3 L HN -0.017 8.238 8.230 0.041 0.000 0.433 4 A N -0.782 122.095 122.820 0.094 0.000 1.883 4 A HA -0.279 4.096 4.320 0.092 0.000 0.217 4 A C 1.855 179.618 177.584 0.297 0.000 1.186 4 A CA 2.964 55.097 52.037 0.161 0.000 0.624 4 A CB -0.946 18.171 19.000 0.195 0.000 0.822 4 A HN 0.137 8.326 8.150 0.080 0.009 0.444 5 A N -0.902 122.067 122.820 0.248 0.000 1.873 5 A HA -0.225 4.293 4.320 0.330 0.000 0.218 5 A C 2.526 180.260 177.584 0.249 0.000 1.193 5 A CA 2.913 55.101 52.037 0.253 0.000 0.629 5 A CB -0.883 18.188 19.000 0.118 0.000 0.826 5 A HN -0.021 8.229 8.150 0.167 0.000 0.447 6 V N -1.128 118.888 119.914 0.170 0.000 2.324 6 V HA -0.454 3.763 4.120 0.161 0.000 0.250 6 V C 2.286 178.499 176.094 0.198 0.000 1.060 6 V CA 3.597 65.994 62.300 0.163 0.000 1.042 6 V CB -1.033 30.861 31.823 0.120 0.000 0.650 6 V HN -0.491 7.781 8.190 0.137 0.000 0.450 7 I N -0.940 119.711 120.570 0.135 0.000 2.394 7 I HA -0.421 3.803 4.170 0.090 0.000 0.251 7 I C 2.265 178.432 176.117 0.083 0.000 1.136 7 I CA 2.218 63.554 61.300 0.061 0.000 1.425 7 I CB -1.529 36.419 38.000 -0.085 0.000 1.079 7 I HN -0.588 7.685 8.210 0.116 0.007 0.425 8 F N 0.166 120.186 119.950 0.117 0.000 2.146 8 F HA -0.359 4.229 4.527 0.102 0.000 0.298 8 F C 2.343 178.233 175.800 0.150 0.000 1.096 8 F CA 5.158 63.223 58.000 0.108 0.000 1.275 8 F CB -0.257 38.776 39.000 0.054 0.000 1.008 8 F HN -0.582 7.781 8.300 0.311 0.124 0.480 9 I N -1.337 119.424 120.570 0.319 0.000 2.439 9 I HA -0.539 3.744 4.170 0.188 0.000 0.251 9 I C 1.322 177.540 176.117 0.168 0.000 1.139 9 I CA 3.820 65.242 61.300 0.203 0.000 1.438 9 I CB -0.330 37.752 38.000 0.138 0.000 1.085 9 I HN -0.338 8.062 8.210 0.316 0.000 0.427 10 Y N 0.521 120.884 120.300 0.105 0.000 2.181 10 Y HA -0.503 4.063 4.550 0.028 0.000 0.288 10 Y C 1.611 177.545 175.900 0.057 0.000 1.146 10 Y CA 4.488 62.622 58.100 0.056 0.000 1.164 10 Y CB 0.205 38.688 38.460 0.038 0.000 0.982 10 Y HN -0.545 7.831 8.280 0.349 0.113 0.515 11 F N -0.852 119.199 119.950 0.169 0.000 2.186 11 F HA -0.480 4.107 4.527 0.099 0.000 0.299 11 F C 1.068 176.900 175.800 0.053 0.000 1.090 11 F CA 2.987 61.039 58.000 0.087 0.000 1.307 11 F CB 0.243 39.264 39.000 0.034 0.000 1.019 11 F HN -0.618 7.942 8.300 0.433 0.000 0.489 12 A N -2.306 120.696 122.820 0.302 0.000 1.978 12 A HA -0.339 4.125 4.320 0.240 0.000 0.220 12 A C 2.112 179.719 177.584 0.039 0.000 1.170 12 A CA 2.669 54.816 52.037 0.184 0.000 0.636 12 A CB -1.044 18.049 19.000 0.155 0.000 0.810 12 A HN -0.398 7.879 8.150 0.332 0.072 0.448 13 A N -2.405 120.393 122.820 -0.035 0.000 2.072 13 A HA -0.039 4.228 4.320 -0.087 0.000 0.216 13 A C 1.163 178.651 177.584 -0.161 0.000 1.156 13 A CA 2.095 54.060 52.037 -0.120 0.000 0.701 13 A CB -0.249 18.623 19.000 -0.214 0.000 0.816 13 A HN -0.309 7.711 8.150 -0.015 0.121 0.458 14 L N -3.526 117.574 121.223 -0.204 0.000 2.599 14 L HA -0.066 4.142 4.340 -0.220 0.000 0.230 14 L C 1.514 178.232 176.870 -0.254 0.000 1.141 14 L CA 1.285 55.963 54.840 -0.269 0.000 0.877 14 L CB -0.238 41.578 42.059 -0.405 0.000 1.009 14 L HN -0.652 7.315 8.230 -0.187 0.151 0.447 15 S N 0.428 116.028 115.700 -0.168 0.000 2.348 15 S HA 0.016 4.421 4.470 -0.108 0.000 0.219 15 S C -0.784 173.768 174.600 -0.080 0.000 1.033 15 S CA 5.762 63.909 58.200 -0.089 0.000 0.974 15 S CB -1.648 61.560 63.200 0.012 0.000 0.868 15 S HN -0.731 7.440 8.310 -0.126 0.064 0.459 16 P HA 0.084 4.471 4.420 -0.055 0.000 0.227 16 P C -0.502 176.732 177.300 -0.111 0.000 1.161 16 P CA 1.129 64.186 63.100 -0.070 0.000 0.788 16 P CB -0.234 31.436 31.700 -0.050 0.000 0.822 17 A N -2.790 119.947 122.820 -0.138 0.000 1.975 17 A HA -0.107 4.117 4.320 -0.160 0.000 0.215 17 A C 0.973 178.418 177.584 -0.231 0.000 1.170 17 A CA 1.725 53.659 52.037 -0.171 0.000 0.656 17 A CB -0.102 18.800 19.000 -0.164 0.000 0.821 17 A HN -0.592 7.441 8.150 -0.136 0.036 0.449 18 I N -3.162 117.279 120.570 -0.215 0.000 2.406 18 I HA -0.109 3.894 4.170 -0.277 0.000 0.249 18 I C 0.618 176.567 176.117 -0.281 0.000 1.122 18 I CA 0.829 61.985 61.300 -0.241 0.000 1.431 18 I CB 0.758 38.654 38.000 -0.175 0.000 1.087 18 I HN -0.660 7.439 8.210 -0.185 0.000 0.424 19 T N 1.463 115.905 114.554 -0.186 0.000 2.903 19 T HA -0.151 4.163 4.350 -0.060 0.000 0.314 19 T C -0.139 174.453 174.700 -0.180 0.000 1.078 19 T CA 1.100 63.132 62.100 -0.114 0.000 1.114 19 T CB 0.914 69.756 68.868 -0.043 0.000 0.987 19 T HN -0.695 7.455 8.240 -0.150 0.000 0.548 20 F N 3.123 123.066 119.950 -0.011 0.000 2.730 20 F HA 0.139 4.658 4.527 -0.013 0.000 0.295 20 F C 0.079 175.875 175.800 -0.008 0.000 1.143 20 F CA -0.519 57.475 58.000 -0.010 0.000 1.367 20 F CB 0.049 39.044 39.000 -0.008 0.000 0.970 20 F HN 0.070 8.469 8.300 0.166 0.000 0.514 21 G N 0.000 108.878 108.800 0.130 0.000 0.000 21 G HA2 0.000 nan 3.960 nan 0.000 0.000 21 G HA3 0.000 4.001 3.960 0.069 0.000 0.000 21 G CA 0.000 45.152 45.100 0.087 0.000 0.000 21 G HN 0.000 8.240 8.290 0.066 0.089 0.000