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 2zhq_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 1.335 110.144 108.800 0.015 0.000 2.184 2 G HA2 -0.194 3.769 3.960 0.004 0.000 0.264 2 G HA3 -0.194 3.769 3.960 0.004 0.000 0.264 2 G C -0.281 174.633 174.900 0.022 0.000 0.975 2 G CA 0.649 45.757 45.100 0.014 0.000 0.642 2 G HN 1.381 nan 8.290 nan 0.000 0.536 3 L N 1.152 122.392 121.223 0.028 0.000 2.277 3 L HA 0.491 4.833 4.340 0.004 0.000 0.284 3 L C 0.800 177.703 176.870 0.055 0.000 1.028 3 L CA -0.894 53.969 54.840 0.039 0.000 0.835 3 L CB 1.130 43.207 42.059 0.031 0.000 1.215 3 L HN 0.096 nan 8.230 nan 0.000 0.425 4 R N 3.748 124.300 120.500 0.088 0.000 2.340 4 R HA 0.181 4.523 4.340 0.004 0.000 0.300 4 R C -1.602 174.759 176.300 0.102 0.000 1.069 4 R CA -1.577 54.596 56.100 0.121 0.000 0.984 4 R CB 0.624 31.057 30.300 0.222 0.000 1.003 4 R HN 0.297 nan 8.270 nan 0.000 0.459 5 P HA -0.180 nan 4.420 nan 0.000 0.216 5 P C 0.625 177.906 177.300 -0.032 0.000 1.150 5 P CA 1.084 64.193 63.100 0.016 0.000 0.843 5 P CB 0.264 31.968 31.700 0.008 0.000 0.787 6 L N -3.659 117.528 121.223 -0.061 0.000 2.607 6 L HA 0.220 4.563 4.340 0.004 0.000 0.228 6 L C 1.167 177.632 176.870 -0.674 0.000 1.123 6 L CA 0.823 55.462 54.840 -0.334 0.000 0.890 6 L CB -1.085 40.717 42.059 -0.429 0.000 1.103 6 L HN -0.074 nan 8.230 nan 0.000 0.468 7 F N -1.011 118.939 119.950 -0.000 0.000 2.009 7 F HA 0.135 4.662 4.527 -0.000 0.000 0.228 7 F C 2.113 177.913 175.800 -0.000 0.000 1.168 7 F CA -0.163 57.837 58.000 -0.000 0.000 1.286 7 F CB -0.172 38.828 39.000 -0.000 0.000 1.725 7 F HN -0.205 nan 8.300 nan 0.000 0.418 8 E N 0.841 121.164 120.200 0.205 0.000 2.085 8 E HA -0.190 4.163 4.350 0.004 0.000 0.194 8 E C 1.783 178.418 176.600 0.058 0.000 0.994 8 E CA 1.310 57.773 56.400 0.105 0.000 0.801 8 E CB -0.186 29.563 29.700 0.081 0.000 0.743 8 E HN 0.038 nan 8.360 nan 0.000 0.453 9 K N 0.538 120.966 120.400 0.046 0.000 2.152 9 K HA -0.083 4.239 4.320 0.004 0.000 0.206 9 K C 1.114 177.716 176.600 0.002 0.000 1.048 9 K CA 1.221 57.518 56.287 0.018 0.000 0.933 9 K CB 0.128 32.633 32.500 0.009 0.000 0.721 9 K HN -0.013 nan 8.250 nan 0.000 0.447 10 K N -0.918 119.476 120.400 -0.009 0.000 2.358 10 K HA 0.164 4.486 4.320 0.004 0.000 0.197 10 K C 0.040 176.636 176.600 -0.007 0.000 1.025 10 K CA 0.231 56.502 56.287 -0.025 0.000 1.104 10 K CB 0.850 33.309 32.500 -0.068 0.000 0.855 10 K HN -0.027 nan 8.250 nan 0.000 0.531 11 S N 1.086 116.797 115.700 0.019 0.000 3.682 11 S HA -0.145 4.328 4.470 0.004 0.000 0.354 11 S C -0.178 174.448 174.600 0.043 0.000 1.034 11 S CA 0.208 58.428 58.200 0.033 0.000 1.084 11 S CB -1.317 61.895 63.200 0.019 0.000 0.903 11 S HN 0.269 nan 8.310 nan 0.000 0.470 12 L N 1.079 122.340 121.223 0.064 0.000 2.334 12 L HA 0.611 4.954 4.340 0.004 0.000 0.275 12 L C 0.828 177.844 176.870 0.242 0.000 1.036 12 L CA -0.768 54.133 54.840 0.101 0.000 0.807 12 L CB 1.394 43.454 42.059 0.002 0.000 1.231 12 L HN 0.354 nan 8.230 nan 0.000 0.438 13 E N 1.426 121.756 120.200 0.216 0.000 2.664 13 E HA 0.602 4.954 4.350 0.004 0.000 0.245 13 E C -1.065 175.654 176.600 0.200 0.000 1.016 13 E CA -0.800 55.709 56.400 0.183 0.000 0.963 13 E CB 2.029 31.775 29.700 0.077 0.000 1.360 13 E HN 0.433 nan 8.360 nan 0.000 0.472 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 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