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 1vm5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLFDIIKKIA ESF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.976 3.960 0.026 0.000 0.244 1 G C 0.000 174.923 174.900 0.038 0.000 0.946 1 G CA 0.000 45.122 45.100 0.037 0.000 0.502 2 L N -0.456 120.805 121.223 0.063 0.000 2.511 2 L HA 0.334 4.681 4.340 0.012 0.000 0.173 2 L C 0.013 176.912 176.870 0.049 0.000 1.160 2 L CA 0.560 55.424 54.840 0.040 0.000 0.964 2 L CB 0.102 42.182 42.059 0.036 0.000 1.892 2 L HN -0.248 8.039 8.230 0.094 0.000 0.497 3 F N 2.053 122.002 119.950 -0.002 0.000 2.147 3 F HA -0.391 4.137 4.527 0.002 0.000 0.301 3 F C 0.905 176.700 175.800 -0.009 0.000 1.084 3 F CA 3.600 61.599 58.000 -0.001 0.000 1.268 3 F CB -0.746 38.255 39.000 0.000 0.000 1.009 3 F HN 0.066 8.521 8.300 0.259 0.000 0.486 4 D N -1.985 118.540 120.400 0.208 0.000 2.149 4 D HA -0.373 4.348 4.640 0.135 0.000 0.194 4 D C 2.694 179.024 176.300 0.050 0.000 1.001 4 D CA 3.819 57.888 54.000 0.115 0.000 0.849 4 D CB -0.760 40.079 40.800 0.065 0.000 0.939 4 D HN 0.324 8.799 8.370 0.196 0.013 0.449 5 I N -0.944 119.632 120.570 0.010 0.000 2.226 5 I HA -0.439 3.712 4.170 -0.031 0.000 0.245 5 I C 1.942 178.017 176.117 -0.071 0.000 1.100 5 I CA 3.565 64.845 61.300 -0.035 0.000 1.374 5 I CB -0.076 37.898 38.000 -0.042 0.000 1.057 5 I HN -0.022 8.090 8.210 0.020 0.109 0.413 6 I N -0.661 119.839 120.570 -0.116 0.000 2.454 6 I HA -0.517 3.558 4.170 -0.158 0.000 0.254 6 I C 1.764 177.842 176.117 -0.066 0.000 1.156 6 I CA 3.539 64.730 61.300 -0.180 0.000 1.433 6 I CB -0.437 37.240 38.000 -0.537 0.000 1.082 6 I HN -0.699 7.325 8.210 -0.123 0.112 0.432 7 K N -1.379 119.041 120.400 0.033 0.000 2.228 7 K HA -0.243 4.122 4.320 0.075 0.000 0.202 7 K C 2.320 178.885 176.600 -0.059 0.000 1.051 7 K CA 2.131 58.448 56.287 0.050 0.000 0.960 7 K CB -0.562 32.003 32.500 0.108 0.000 0.743 7 K HN 0.193 8.320 8.250 0.060 0.159 0.458 8 K N 0.383 120.737 120.400 -0.077 0.000 2.167 8 K HA -0.143 4.113 4.320 -0.106 0.000 0.203 8 K C 2.457 178.923 176.600 -0.223 0.000 1.052 8 K CA 2.110 58.327 56.287 -0.116 0.000 0.956 8 K CB -0.399 32.055 32.500 -0.076 0.000 0.735 8 K HN -0.316 7.761 8.250 -0.049 0.144 0.451 9 I N -1.114 119.308 120.570 -0.246 0.000 2.454 9 I HA -0.457 3.518 4.170 -0.325 0.000 0.254 9 I C 1.229 176.727 176.117 -1.032 0.000 1.156 9 I CA 3.414 64.474 61.300 -0.399 0.000 1.433 9 I CB -0.197 37.693 38.000 -0.184 0.000 1.082 9 I HN 0.230 8.135 8.210 -0.167 0.205 0.432 10 A N -1.292 121.110 122.820 -0.698 0.000 1.930 10 A HA -0.161 3.363 4.320 -1.326 0.000 0.215 10 A C 1.905 179.160 177.584 -0.549 0.000 1.176 10 A CA 2.701 54.302 52.037 -0.726 0.000 0.632 10 A CB -0.799 18.107 19.000 -0.157 0.000 0.819 10 A HN -0.567 7.207 8.150 -0.362 0.158 0.445 11 E N -1.894 118.101 120.200 -0.341 0.000 2.347 11 E HA -0.103 4.168 4.350 -0.132 0.000 0.196 11 E C 1.572 178.045 176.600 -0.212 0.000 1.008 11 E CA 1.642 57.924 56.400 -0.196 0.000 0.852 11 E CB -0.212 29.416 29.700 -0.119 0.000 0.783 11 E HN -0.503 7.569 8.360 -0.301 0.107 0.505 12 S N -1.800 113.686 115.700 -0.357 0.000 2.414 12 S HA -0.121 4.274 4.470 -0.124 0.000 0.227 12 S C -0.585 173.949 174.600 -0.110 0.000 1.022 12 S CA 1.916 59.977 58.200 -0.233 0.000 0.958 12 S CB 0.636 63.692 63.200 -0.241 0.000 0.797 12 S HN -0.236 7.590 8.310 -0.523 0.171 0.493 13 F N 0.000 119.952 119.950 0.003 0.000 0.000 13 F HA 0.000 4.528 4.527 0.002 0.000 0.000 13 F CA 0.000 58.002 58.000 0.003 0.000 0.000 13 F CB 0.000 39.001 39.000 0.001 0.000 0.000 13 F HN 0.000 7.640 8.300 -0.898 0.122 0.000