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 2zo3_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 1.071 109.881 108.800 0.015 0.000 2.168 2 G HA2 -0.190 3.772 3.960 0.004 0.000 0.263 2 G HA3 -0.190 3.772 3.960 0.004 0.000 0.263 2 G C -0.336 174.578 174.900 0.024 0.000 0.977 2 G CA 0.695 45.804 45.100 0.016 0.000 0.659 2 G HN 1.384 nan 8.290 nan 0.000 0.533 3 L N 0.799 122.039 121.223 0.030 0.000 2.294 3 L HA 0.506 4.848 4.340 0.004 0.000 0.283 3 L C 0.786 177.690 176.870 0.056 0.000 1.015 3 L CA -0.898 53.966 54.840 0.040 0.000 0.831 3 L CB 1.259 43.337 42.059 0.031 0.000 1.217 3 L HN 0.075 nan 8.230 nan 0.000 0.420 4 R N 3.747 124.302 120.500 0.091 0.000 2.340 4 R HA 0.199 4.541 4.340 0.004 0.000 0.300 4 R C -1.638 174.721 176.300 0.098 0.000 1.069 4 R CA -1.600 54.574 56.100 0.125 0.000 0.984 4 R CB 0.856 31.299 30.300 0.237 0.000 1.003 4 R HN 0.292 nan 8.270 nan 0.000 0.459 5 P HA -0.182 nan 4.420 nan 0.000 0.216 5 P C 0.673 177.942 177.300 -0.052 0.000 1.150 5 P CA 1.048 64.152 63.100 0.006 0.000 0.843 5 P CB 0.271 31.970 31.700 -0.000 0.000 0.787 6 L N -3.549 117.616 121.223 -0.095 0.000 2.592 6 L HA 0.197 4.540 4.340 0.004 0.000 0.227 6 L C 1.036 177.445 176.870 -0.769 0.000 1.127 6 L CA 0.947 55.554 54.840 -0.387 0.000 0.884 6 L CB -1.050 40.747 42.059 -0.436 0.000 1.065 6 L HN -0.076 nan 8.230 nan 0.000 0.457 7 F N -1.387 118.563 119.950 -0.000 0.000 1.948 7 F HA 0.139 4.666 4.527 -0.000 0.000 0.221 7 F C 2.055 177.855 175.800 -0.000 0.000 1.234 7 F CA -0.290 57.710 58.000 -0.000 0.000 1.301 7 F CB -0.232 38.767 39.000 -0.000 0.000 1.848 7 F HN -0.249 nan 8.300 nan 0.000 0.260 8 E N 1.124 121.452 120.200 0.215 0.000 2.097 8 E HA -0.169 4.183 4.350 0.004 0.000 0.196 8 E C 1.753 178.389 176.600 0.061 0.000 1.000 8 E CA 1.434 57.900 56.400 0.109 0.000 0.804 8 E CB -0.197 29.552 29.700 0.081 0.000 0.740 8 E HN 0.159 nan 8.360 nan 0.000 0.454 9 K N 0.312 120.740 120.400 0.046 0.000 2.283 9 K HA -0.065 4.258 4.320 0.004 0.000 0.202 9 K C 1.274 177.874 176.600 0.001 0.000 1.048 9 K CA 0.871 57.169 56.287 0.018 0.000 0.948 9 K CB 0.062 32.568 32.500 0.009 0.000 0.742 9 K HN 0.115 nan 8.250 nan 0.000 0.458 10 K N 0.127 120.521 120.400 -0.011 0.000 2.358 10 K HA 0.087 4.409 4.320 0.004 0.000 0.197 10 K C 0.253 176.849 176.600 -0.006 0.000 1.025 10 K CA -0.048 56.223 56.287 -0.027 0.000 1.104 10 K CB 0.621 33.077 32.500 -0.074 0.000 0.855 10 K HN -0.139 nan 8.250 nan 0.000 0.531 11 S N 1.164 116.876 115.700 0.020 0.000 3.614 11 S HA -0.145 4.327 4.470 0.004 0.000 0.360 11 S C -0.226 174.401 174.600 0.046 0.000 1.023 11 S CA 0.270 58.491 58.200 0.035 0.000 1.114 11 S CB -1.215 61.997 63.200 0.021 0.000 0.907 11 S HN 0.256 nan 8.310 nan 0.000 0.470 12 L N 1.064 122.329 121.223 0.070 0.000 2.331 12 L HA 0.613 4.955 4.340 0.004 0.000 0.275 12 L C 0.772 177.803 176.870 0.268 0.000 1.022 12 L CA -0.832 54.075 54.840 0.112 0.000 0.812 12 L CB 1.437 43.507 42.059 0.019 0.000 1.257 12 L HN 0.298 nan 8.230 nan 0.000 0.435 13 E N 2.046 122.381 120.200 0.226 0.000 2.601 13 E HA 0.621 4.974 4.350 0.004 0.000 0.250 13 E C -0.778 175.936 176.600 0.189 0.000 1.099 13 E CA -0.786 55.720 56.400 0.176 0.000 0.968 13 E CB 2.257 32.001 29.700 0.073 0.000 1.290 13 E HN 0.472 nan 8.360 nan 0.000 0.505 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