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 2ocv_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLKI 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 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 1.170 109.980 108.800 0.016 0.000 2.175 2 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.265 2 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.265 2 G C -0.288 174.627 174.900 0.025 0.000 0.979 2 G CA 0.759 45.869 45.100 0.016 0.000 0.663 2 G HN 1.381 nan 8.290 nan 0.000 0.533 3 L N 0.954 122.196 121.223 0.032 0.000 2.301 3 L HA 0.430 4.769 4.340 -0.002 0.000 0.278 3 L C 0.873 177.779 176.870 0.060 0.000 1.022 3 L CA -0.919 53.947 54.840 0.043 0.000 0.854 3 L CB 1.060 43.139 42.059 0.033 0.000 1.226 3 L HN 0.094 nan 8.230 nan 0.000 0.429 4 R N 3.660 124.218 120.500 0.097 0.000 2.449 4 R HA 0.070 4.409 4.340 -0.002 0.000 0.296 4 R C -1.546 174.820 176.300 0.110 0.000 1.047 4 R CA -1.445 54.740 56.100 0.141 0.000 1.018 4 R CB 0.424 30.887 30.300 0.271 0.000 0.962 4 R HN 0.298 nan 8.270 nan 0.000 0.428 5 P HA -0.198 nan 4.420 nan 0.000 0.216 5 P C 0.604 177.870 177.300 -0.056 0.000 1.157 5 P CA 1.451 64.555 63.100 0.006 0.000 0.880 5 P CB 0.194 31.895 31.700 0.001 0.000 0.791 6 L N -4.139 117.011 121.223 -0.123 0.000 2.592 6 L HA 0.128 4.468 4.340 -0.002 0.000 0.227 6 L C 1.109 177.517 176.870 -0.770 0.000 1.127 6 L CA 0.293 54.890 54.840 -0.406 0.000 0.884 6 L CB -0.226 41.531 42.059 -0.503 0.000 1.065 6 L HN -0.036 nan 8.230 nan 0.000 0.457 7 F N -0.752 119.198 119.950 -0.000 0.000 1.996 7 F HA 0.139 4.666 4.527 -0.000 0.000 0.222 7 F C 2.118 177.918 175.800 -0.000 0.000 1.203 7 F CA -0.274 57.726 58.000 -0.000 0.000 1.296 7 F CB -0.283 38.717 39.000 -0.000 0.000 1.782 7 F HN -0.293 nan 8.300 nan 0.000 0.334 8 E N 1.032 121.367 120.200 0.225 0.000 2.097 8 E HA -0.174 4.175 4.350 -0.002 0.000 0.196 8 E C 1.861 178.499 176.600 0.063 0.000 1.000 8 E CA 1.391 57.860 56.400 0.114 0.000 0.804 8 E CB -0.193 29.560 29.700 0.088 0.000 0.740 8 E HN 0.062 nan 8.360 nan 0.000 0.454 9 K N 0.621 121.050 120.400 0.048 0.000 2.152 9 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 9 K C 1.256 177.856 176.600 0.000 0.000 1.048 9 K CA 1.362 57.659 56.287 0.017 0.000 0.933 9 K CB -0.149 32.354 32.500 0.005 0.000 0.721 9 K HN 0.336 nan 8.250 nan 0.000 0.447 10 K N -0.552 119.840 120.400 -0.013 0.000 2.593 10 K HA 0.270 4.589 4.320 -0.002 0.000 0.208 10 K C -0.202 176.393 176.600 -0.008 0.000 1.051 10 K CA -0.112 56.160 56.287 -0.025 0.000 1.111 10 K CB 0.543 33.005 32.500 -0.063 0.000 0.849 10 K HN -0.242 nan 8.250 nan 0.000 0.479 11 S N 0.294 116.005 115.700 0.019 0.000 3.641 11 S HA -0.122 4.347 4.470 -0.002 0.000 0.346 11 S C -0.495 174.134 174.600 0.048 0.000 1.074 11 S CA 0.475 58.694 58.200 0.032 0.000 1.026 11 S CB -0.980 62.231 63.200 0.018 0.000 0.908 11 S HN 0.374 nan 8.310 nan 0.000 0.479 12 L N 0.714 121.984 121.223 0.079 0.000 2.342 12 L HA 0.655 4.994 4.340 -0.002 0.000 0.271 12 L C 0.517 177.560 176.870 0.289 0.000 1.008 12 L CA -0.012 54.907 54.840 0.131 0.000 0.818 12 L CB 1.454 43.534 42.059 0.035 0.000 1.296 12 L HN 0.067 nan 8.230 nan 0.000 0.427 13 K N 2.526 123.078 120.400 0.254 0.000 2.270 13 K HA 0.824 5.143 4.320 -0.002 0.000 0.248 13 K C -0.770 175.923 176.600 0.155 0.000 1.076 13 K CA -0.844 55.549 56.287 0.176 0.000 0.957 13 K CB 2.128 34.669 32.500 0.069 0.000 1.400 13 K HN 0.638 nan 8.250 nan 0.000 0.573 14 I N 0.000 120.567 120.570 -0.005 0.000 2.984 14 I HA 0.000 4.169 4.170 -0.002 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