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 2zi2_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 1.092 109.901 108.800 0.015 0.000 2.179 2 G HA2 -0.178 3.784 3.960 0.004 0.000 0.260 2 G HA3 -0.178 3.784 3.960 0.004 0.000 0.260 2 G C -0.336 174.578 174.900 0.023 0.000 0.977 2 G CA 0.567 45.676 45.100 0.015 0.000 0.641 2 G HN 1.380 nan 8.290 nan 0.000 0.533 3 L N 1.169 122.409 121.223 0.029 0.000 2.277 3 L HA 0.517 4.860 4.340 0.004 0.000 0.284 3 L C 0.777 177.680 176.870 0.056 0.000 1.028 3 L CA -0.877 53.987 54.840 0.040 0.000 0.835 3 L CB 1.194 43.271 42.059 0.030 0.000 1.215 3 L HN 0.082 nan 8.230 nan 0.000 0.425 4 R N 3.708 124.262 120.500 0.089 0.000 2.340 4 R HA 0.204 4.546 4.340 0.004 0.000 0.300 4 R C -1.612 174.749 176.300 0.101 0.000 1.069 4 R CA -1.590 54.583 56.100 0.122 0.000 0.984 4 R CB 0.795 31.227 30.300 0.219 0.000 1.003 4 R HN 0.282 nan 8.270 nan 0.000 0.459 5 P HA -0.162 nan 4.420 nan 0.000 0.216 5 P C 0.473 177.751 177.300 -0.036 0.000 1.150 5 P CA 1.359 64.468 63.100 0.014 0.000 0.843 5 P CB 0.244 31.948 31.700 0.008 0.000 0.787 6 L N -4.229 116.953 121.223 -0.069 0.000 2.628 6 L HA 0.202 4.545 4.340 0.004 0.000 0.229 6 L C 0.959 177.384 176.870 -0.742 0.000 1.137 6 L CA 0.136 54.770 54.840 -0.344 0.000 0.909 6 L CB -0.118 41.709 42.059 -0.386 0.000 1.137 6 L HN -0.049 nan 8.230 nan 0.000 0.470 7 F N -0.728 119.222 119.950 -0.000 0.000 1.963 7 F HA 0.147 4.674 4.527 -0.000 0.000 0.218 7 F C 2.042 177.842 175.800 -0.000 0.000 1.249 7 F CA -0.316 57.684 58.000 -0.000 0.000 1.294 7 F CB -0.182 38.818 39.000 -0.000 0.000 1.877 7 F HN -0.303 nan 8.300 nan 0.000 0.210 8 E N 1.072 121.397 120.200 0.209 0.000 2.097 8 E HA -0.178 4.175 4.350 0.004 0.000 0.196 8 E C 1.728 178.362 176.600 0.058 0.000 1.000 8 E CA 1.500 57.964 56.400 0.106 0.000 0.804 8 E CB -0.177 29.572 29.700 0.081 0.000 0.740 8 E HN 0.130 nan 8.360 nan 0.000 0.454 9 K N 0.366 120.793 120.400 0.044 0.000 2.362 9 K HA -0.051 4.271 4.320 0.004 0.000 0.200 9 K C 1.242 177.841 176.600 -0.001 0.000 1.046 9 K CA 0.849 57.146 56.287 0.017 0.000 0.952 9 K CB 0.089 32.594 32.500 0.008 0.000 0.753 9 K HN 0.119 nan 8.250 nan 0.000 0.466 10 K N 0.156 120.548 120.400 -0.013 0.000 2.358 10 K HA 0.091 4.413 4.320 0.004 0.000 0.200 10 K C 0.168 176.759 176.600 -0.014 0.000 1.030 10 K CA -0.042 56.226 56.287 -0.032 0.000 1.097 10 K CB 0.568 33.019 32.500 -0.081 0.000 0.862 10 K HN -0.115 nan 8.250 nan 0.000 0.534 11 S N 1.179 116.886 115.700 0.013 0.000 3.614 11 S HA -0.148 4.325 4.470 0.004 0.000 0.360 11 S C -0.202 174.420 174.600 0.037 0.000 1.023 11 S CA 0.259 58.476 58.200 0.028 0.000 1.114 11 S CB -1.230 61.980 63.200 0.017 0.000 0.907 11 S HN 0.254 nan 8.310 nan 0.000 0.470 12 L N 1.079 122.333 121.223 0.051 0.000 2.325 12 L HA 0.593 4.935 4.340 0.004 0.000 0.278 12 L C 0.763 177.779 176.870 0.244 0.000 1.023 12 L CA -0.730 54.159 54.840 0.082 0.000 0.811 12 L CB 1.452 43.485 42.059 -0.042 0.000 1.249 12 L HN 0.316 nan 8.230 nan 0.000 0.431 13 E N 1.207 121.540 120.200 0.222 0.000 2.446 13 E HA 0.578 4.931 4.350 0.004 0.000 0.251 13 E C -1.108 175.642 176.600 0.250 0.000 1.087 13 E CA -0.736 55.783 56.400 0.199 0.000 0.937 13 E CB 2.075 31.828 29.700 0.088 0.000 1.254 13 E HN 0.217 nan 8.360 nan 0.000 0.479 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.173 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