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 1uvt_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQI 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 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.370 109.178 108.800 0.014 0.000 2.212 2 G HA2 -0.216 3.744 3.960 0.000 0.000 0.266 2 G HA3 -0.216 3.744 3.960 0.000 0.000 0.266 2 G C -0.241 174.671 174.900 0.022 0.000 0.978 2 G CA 0.663 45.771 45.100 0.013 0.000 0.632 2 G HN 1.323 nan 8.290 nan 0.000 0.537 3 L N 1.445 122.685 121.223 0.028 0.000 2.287 3 L HA 0.466 4.806 4.340 0.000 0.000 0.280 3 L C 0.812 177.716 176.870 0.057 0.000 1.055 3 L CA -0.914 53.950 54.840 0.040 0.000 0.863 3 L CB 0.909 42.987 42.059 0.031 0.000 1.245 3 L HN 0.083 nan 8.230 nan 0.000 0.432 4 R N 3.828 124.381 120.500 0.088 0.000 2.421 4 R HA 0.049 4.389 4.340 0.000 0.000 0.305 4 R C -1.491 174.880 176.300 0.119 0.000 1.039 4 R CA -1.172 55.007 56.100 0.131 0.000 1.003 4 R CB 0.180 30.619 30.300 0.231 0.000 0.959 4 R HN 0.283 nan 8.270 nan 0.000 0.427 5 P HA -0.217 nan 4.420 nan 0.000 0.216 5 P C 0.436 177.724 177.300 -0.019 0.000 1.157 5 P CA 1.437 64.552 63.100 0.025 0.000 0.880 5 P CB 0.171 31.880 31.700 0.015 0.000 0.791 6 L N -4.188 117.002 121.223 -0.055 0.000 2.591 6 L HA 0.093 4.433 4.340 0.000 0.000 0.228 6 L C 1.208 177.739 176.870 -0.565 0.000 1.133 6 L CA 0.472 55.139 54.840 -0.288 0.000 0.880 6 L CB -0.289 41.547 42.059 -0.371 0.000 1.033 6 L HN -0.022 nan 8.230 nan 0.000 0.450 7 F N -1.093 118.857 119.950 -0.000 0.000 1.941 7 F HA 0.127 4.654 4.527 -0.000 0.000 0.230 7 F C 2.156 177.956 175.800 -0.000 0.000 1.181 7 F CA -0.232 57.767 58.000 -0.000 0.000 1.294 7 F CB -0.161 38.839 39.000 -0.000 0.000 1.748 7 F HN -0.293 nan 8.300 nan 0.000 0.419 8 E N 1.135 121.466 120.200 0.219 0.000 2.058 8 E HA -0.174 4.176 4.350 0.000 0.000 0.194 8 E C 1.782 178.422 176.600 0.067 0.000 0.997 8 E CA 1.624 58.092 56.400 0.113 0.000 0.801 8 E CB -0.246 29.503 29.700 0.082 0.000 0.746 8 E HN 0.248 nan 8.360 nan 0.000 0.450 9 K N 0.082 120.514 120.400 0.053 0.000 2.211 9 K HA -0.030 4.290 4.320 0.000 0.000 0.203 9 K C 1.729 178.333 176.600 0.006 0.000 1.050 9 K CA 0.803 57.104 56.287 0.023 0.000 0.945 9 K CB 0.059 32.568 32.500 0.015 0.000 0.732 9 K HN -0.034 nan 8.250 nan 0.000 0.451 10 K N 0.531 120.929 120.400 -0.004 0.000 2.426 10 K HA 0.023 4.343 4.320 0.000 0.000 0.193 10 K C -0.259 176.338 176.600 -0.004 0.000 1.028 10 K CA 0.199 56.470 56.287 -0.027 0.000 1.047 10 K CB 0.417 32.867 32.500 -0.083 0.000 0.821 10 K HN 0.104 nan 8.250 nan 0.000 0.513 11 Q N -0.087 119.727 119.800 0.024 0.000 2.481 11 Q HA -0.144 4.196 4.340 0.000 0.000 0.283 11 Q C -1.278 174.749 176.000 0.046 0.000 1.292 11 Q CA 0.135 55.959 55.803 0.035 0.000 0.819 11 Q CB -1.758 26.992 28.738 0.019 0.000 1.202 11 Q HN 0.007 nan 8.270 nan 0.000 0.446 12 V N 0.745 120.706 119.914 0.078 0.000 2.487 12 V HA 0.257 4.377 4.120 0.000 0.000 0.298 12 V C 0.574 176.809 176.094 0.236 0.000 1.028 12 V CA -0.677 61.691 62.300 0.114 0.000 0.860 12 V CB 1.831 33.683 31.823 0.049 0.000 0.991 12 V HN 0.236 nan 8.190 nan 0.000 0.427 13 Q N 3.006 122.906 119.800 0.167 0.000 2.225 13 Q HA 0.796 5.136 4.340 0.000 0.000 0.177 13 Q C -0.569 175.526 176.000 0.158 0.000 1.073 13 Q CA -0.429 55.452 55.803 0.130 0.000 1.134 13 Q CB 1.157 29.932 28.738 0.061 0.000 1.210 13 Q HN 0.604 nan 8.270 nan 0.000 0.599 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.170 4.170 0.000 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494