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 1p23_1_D DATA FIRST_RESID 1 DATA SEQUENCE CYLRRFFKAK KLIE 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 4.500 4.460 0.066 0.000 0.325 1 C C 0.000 175.117 174.990 0.211 0.000 1.270 1 C CA 0.000 59.084 59.018 0.110 0.000 1.963 1 C CB 0.000 27.800 27.740 0.101 0.000 2.134 2 Y N -3.286 117.064 120.300 0.082 0.000 2.560 2 Y HA -0.030 4.570 4.550 0.083 0.000 0.308 2 Y C -1.119 174.883 175.900 0.170 0.000 0.945 2 Y CA 0.658 58.815 58.100 0.094 0.000 0.911 2 Y CB -1.175 37.316 38.460 0.053 0.000 1.405 2 Y HN -0.319 7.926 8.280 -0.058 0.000 0.569 3 L N 2.715 123.332 121.223 -1.010 0.000 2.034 3 L HA -0.380 3.656 4.340 -0.507 0.000 0.217 3 L C 1.784 178.688 176.870 0.056 0.000 1.077 3 L CA 3.633 58.194 54.840 -0.464 0.000 0.769 3 L CB -1.109 40.830 42.059 -0.200 0.000 0.890 3 L HN 0.027 7.606 8.230 -1.085 0.000 0.435 4 R N -2.620 117.899 120.500 0.031 0.000 2.113 4 R HA -0.319 4.065 4.340 0.074 0.000 0.244 4 R C 2.457 178.815 176.300 0.096 0.000 1.142 4 R CA 3.486 59.628 56.100 0.069 0.000 0.953 4 R CB -1.165 29.159 30.300 0.040 0.000 0.860 4 R HN 0.535 8.785 8.270 -0.035 -0.001 0.438 5 R N -0.722 119.860 120.500 0.137 0.000 2.115 5 R HA -0.235 4.175 4.340 0.116 0.000 0.226 5 R C 1.194 177.625 176.300 0.219 0.000 1.100 5 R CA 2.489 58.691 56.100 0.170 0.000 0.980 5 R CB -0.478 29.949 30.300 0.212 0.000 0.875 5 R HN 0.090 8.328 8.270 0.134 0.112 0.445 6 F N 0.164 120.182 119.950 0.114 0.000 2.164 6 F HA -0.033 4.544 4.527 0.084 0.000 0.287 6 F C 1.185 176.994 175.800 0.015 0.000 1.086 6 F CA 1.535 59.578 58.000 0.071 0.000 1.249 6 F CB 0.826 39.910 39.000 0.140 0.000 1.059 6 F HN -0.108 8.173 8.300 0.363 0.236 0.490 7 F N 0.928 120.448 119.950 -0.717 0.000 2.202 7 F HA -0.409 3.425 4.527 -1.154 0.000 0.301 7 F C 1.746 177.321 175.800 -0.376 0.000 1.082 7 F CA 3.035 60.594 58.000 -0.736 0.000 1.313 7 F CB -0.506 38.275 39.000 -0.365 0.000 1.024 7 F HN 0.856 8.966 8.300 -0.103 0.128 0.495 8 K N -1.768 118.627 120.400 -0.008 0.000 2.228 8 K HA -0.425 3.894 4.320 -0.002 0.000 0.205 8 K C 1.613 178.193 176.600 -0.033 0.000 1.045 8 K CA 2.976 59.259 56.287 -0.007 0.000 0.931 8 K CB -0.270 32.241 32.500 0.017 0.000 0.727 8 K HN -0.371 7.873 8.250 0.024 0.020 0.458 9 A N -3.727 119.044 122.820 -0.082 0.000 2.095 9 A HA 0.078 4.380 4.320 -0.030 0.000 0.212 9 A C 0.614 178.148 177.584 -0.083 0.000 1.162 9 A CA 1.598 53.596 52.037 -0.065 0.000 0.753 9 A CB -0.114 18.856 19.000 -0.051 0.000 0.840 9 A HN -0.242 7.666 8.150 -0.142 0.157 0.468 10 K N -1.126 119.190 120.400 -0.140 0.000 1.984 10 K HA -0.236 4.040 4.320 -0.074 0.000 0.209 10 K C 2.432 179.033 176.600 0.001 0.000 1.046 10 K CA 2.472 58.720 56.287 -0.064 0.000 0.934 10 K CB -0.049 32.457 32.500 0.010 0.000 0.717 10 K HN -0.128 7.812 8.250 -0.223 0.176 0.438 11 K N -1.117 119.288 120.400 0.008 0.000 2.228 11 K HA -0.282 4.027 4.320 -0.019 0.000 0.205 11 K C 2.880 179.471 176.600 -0.015 0.000 1.045 11 K CA 2.417 58.694 56.287 -0.017 0.000 0.931 11 K CB -0.715 31.761 32.500 -0.039 0.000 0.727 11 K HN -0.445 7.821 8.250 0.028 0.000 0.458 12 L N -2.738 118.476 121.223 -0.015 0.000 2.551 12 L HA -0.162 4.172 4.340 -0.011 0.000 0.228 12 L C 0.782 177.648 176.870 -0.006 0.000 1.153 12 L CA 1.768 56.602 54.840 -0.011 0.000 0.851 12 L CB 0.346 42.398 42.059 -0.011 0.000 0.959 12 L HN -0.372 7.702 8.230 -0.020 0.144 0.451 13 I N -8.040 112.528 120.570 -0.004 0.000 2.814 13 I HA 0.282 4.452 4.170 0.001 0.000 0.329 13 I C -1.494 174.627 176.117 0.007 0.000 1.451 13 I CA -0.930 60.371 61.300 0.001 0.000 0.830 13 I CB 0.635 38.636 38.000 0.003 0.000 1.945 13 I HN 0.149 8.154 8.210 -0.006 0.202 0.572 14 E N 0.000 120.203 120.200 0.005 0.000 2.725 14 E HA 0.000 4.360 4.350 0.017 0.000 0.291 14 E CA 0.000 56.406 56.400 0.011 0.000 0.976 14 E CB 0.000 29.709 29.700 0.015 0.000 0.812 14 E HN 0.000 8.360 8.360 -0.000 0.000 0.440