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 1d9o_1_A DATA FIRST_RESID 1 DATA SEQUENCE KAKLFKKIGI GKFLHSAKKF 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 K HA 0.000 4.324 4.320 0.006 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.292 56.287 0.009 0.000 0.838 1 K CB 0.000 32.504 32.500 0.006 0.000 1.064 2 A N 2.910 125.739 122.820 0.015 0.000 3.135 2 A HA 0.056 4.392 4.320 0.027 0.000 0.253 2 A C -1.182 176.419 177.584 0.029 0.000 1.638 2 A CA 0.188 52.239 52.037 0.023 0.000 1.295 2 A CB -1.408 17.604 19.000 0.019 0.000 1.106 2 A HN 0.093 8.251 8.150 0.013 0.000 0.648 3 K N -0.509 119.911 120.400 0.032 0.000 3.278 3 K HA 0.229 4.565 4.320 0.028 0.000 0.200 3 K C -1.083 175.543 176.600 0.043 0.000 1.107 3 K CA 0.053 56.358 56.287 0.031 0.000 0.923 3 K CB -0.305 32.207 32.500 0.020 0.000 0.787 3 K HN -0.314 7.882 8.250 0.031 0.073 0.481 4 L N -1.556 119.709 121.223 0.071 0.000 3.609 4 L HA 0.027 4.414 4.340 0.077 0.000 0.177 4 L C 0.245 177.215 176.870 0.167 0.000 1.172 4 L CA 0.264 55.166 54.840 0.103 0.000 0.849 4 L CB -0.117 42.004 42.059 0.102 0.000 1.539 4 L HN -0.389 7.889 8.230 0.081 0.000 0.623 5 F N 1.430 121.376 119.950 -0.008 0.000 2.050 5 F HA -0.079 4.445 4.527 -0.004 0.000 0.251 5 F C -0.342 175.455 175.800 -0.005 0.000 1.053 5 F CA 0.249 58.245 58.000 -0.006 0.000 1.191 5 F CB 0.706 39.701 39.000 -0.009 0.000 1.806 5 F HN -0.310 8.172 8.300 0.304 0.000 0.529 6 K N -1.523 118.730 120.400 -0.245 0.000 2.706 6 K HA 0.093 4.368 4.320 -0.076 0.000 0.203 6 K C -1.440 175.133 176.600 -0.044 0.000 1.102 6 K CA -0.243 55.946 56.287 -0.164 0.000 1.058 6 K CB 0.381 32.700 32.500 -0.301 0.000 0.779 6 K HN -0.008 7.855 8.250 -0.645 0.000 0.483 7 K N 0.550 121.018 120.400 0.114 0.000 2.668 7 K HA 0.190 4.549 4.320 0.066 0.000 0.246 7 K C -1.269 175.405 176.600 0.124 0.000 0.976 7 K CA 0.147 56.511 56.287 0.129 0.000 0.902 7 K CB 1.115 33.741 32.500 0.210 0.000 1.172 7 K HN -0.398 7.992 8.250 0.233 0.000 0.452 8 I N 1.935 122.549 120.570 0.072 0.000 4.607 8 I HA 0.118 4.316 4.170 0.046 0.000 0.324 8 I C 0.743 176.888 176.117 0.046 0.000 1.279 8 I CA 0.386 61.716 61.300 0.051 0.000 1.286 8 I CB 1.241 39.265 38.000 0.040 0.000 1.265 8 I HN 0.356 8.599 8.210 0.056 0.000 0.446 9 G N 0.171 108.998 108.800 0.046 0.000 3.126 9 G HA2 0.186 4.177 3.960 0.053 0.000 0.224 9 G HA3 0.186 4.166 3.960 0.034 0.000 0.224 9 G C 0.065 175.000 174.900 0.058 0.000 1.142 9 G CA 0.512 45.640 45.100 0.047 0.000 0.759 9 G HN -0.034 8.281 8.290 0.043 0.000 0.550 10 I N -1.324 119.285 120.570 0.066 0.000 4.227 10 I HA 0.235 4.440 4.170 0.059 0.000 0.334 10 I C 0.623 176.813 176.117 0.121 0.000 1.341 10 I CA 0.186 61.531 61.300 0.074 0.000 1.123 10 I CB 0.874 38.904 38.000 0.051 0.000 1.097 10 I HN -0.422 7.772 8.210 0.065 0.055 0.399 11 G N -0.582 108.286 108.800 0.115 0.000 2.921 11 G HA2 0.139 4.184 3.960 0.143 0.000 0.213 11 G HA3 0.139 4.146 3.960 0.079 0.000 0.213 11 G C 0.407 175.388 174.900 0.135 0.000 1.143 11 G CA 0.521 45.691 45.100 0.117 0.000 0.764 11 G HN -0.023 8.323 8.290 0.093 0.000 0.542 12 K N 0.076 120.557 120.400 0.136 0.000 2.148 12 K HA -0.218 4.178 4.320 0.127 0.000 0.204 12 K C 0.592 177.330 176.600 0.230 0.000 1.050 12 K CA 2.113 58.495 56.287 0.158 0.000 0.942 12 K CB -0.803 31.773 32.500 0.125 0.000 0.724 12 K HN -0.235 8.087 8.250 0.121 0.000 0.446 13 F N 0.309 120.311 119.950 0.086 0.000 2.014 13 F HA -0.278 4.293 4.527 0.074 0.000 0.295 13 F C 1.066 176.918 175.800 0.088 0.000 1.145 13 F CA 2.990 61.037 58.000 0.077 0.000 1.178 13 F CB 0.098 39.132 39.000 0.056 0.000 0.972 13 F HN -0.478 8.020 8.300 0.362 0.020 0.476 14 L N -3.304 118.049 121.223 0.217 0.000 2.189 14 L HA -0.519 3.814 4.340 -0.013 0.000 0.214 14 L C 2.270 179.167 176.870 0.044 0.000 1.097 14 L CA 3.169 58.059 54.840 0.083 0.000 0.764 14 L CB -0.631 41.528 42.059 0.166 0.000 0.900 14 L HN 0.109 8.592 8.230 0.421 0.000 0.436 15 H N 0.241 119.304 119.070 -0.011 0.000 2.317 15 H HA -0.210 4.335 4.556 -0.019 0.000 0.304 15 H C 2.308 177.608 175.328 -0.046 0.000 1.067 15 H CA 3.917 59.953 56.048 -0.019 0.000 1.352 15 H CB 0.612 30.379 29.762 0.009 0.000 1.398 15 H HN -0.534 7.751 8.280 0.232 0.134 0.510 16 S N -0.118 115.584 115.700 0.003 0.000 2.382 16 S HA -0.350 4.089 4.470 -0.052 0.000 0.228 16 S C 1.762 176.285 174.600 -0.128 0.000 1.027 16 S CA 3.494 61.657 58.200 -0.062 0.000 0.991 16 S CB -0.407 62.780 63.200 -0.022 0.000 0.823 16 S HN 0.378 8.632 8.310 0.106 0.120 0.469 17 A N 1.425 124.102 122.820 -0.239 0.000 1.865 17 A HA -0.299 3.884 4.320 -0.228 0.000 0.217 17 A C 1.541 179.022 177.584 -0.172 0.000 1.191 17 A CA 2.944 54.827 52.037 -0.257 0.000 0.623 17 A CB -0.532 18.238 19.000 -0.384 0.000 0.826 17 A HN 0.571 8.429 8.150 -0.290 0.118 0.444 18 K N -3.308 116.992 120.400 -0.167 0.000 2.365 18 K HA -0.218 4.009 4.320 -0.156 0.000 0.199 18 K C 1.870 178.371 176.600 -0.165 0.000 1.045 18 K CA 1.256 57.448 56.287 -0.159 0.000 0.962 18 K CB 0.132 32.549 32.500 -0.138 0.000 0.759 18 K HN -0.608 7.543 8.250 -0.165 0.000 0.469 19 K N -1.384 118.914 120.400 -0.170 0.000 1.973 19 K HA -0.218 3.998 4.320 -0.173 0.000 0.212 19 K C 0.669 177.267 176.600 -0.005 0.000 1.047 19 K CA 1.943 58.154 56.287 -0.126 0.000 0.937 19 K CB 0.280 32.710 32.500 -0.116 0.000 0.721 19 K HN -0.619 7.354 8.250 -0.183 0.168 0.440 20 F N 0.000 119.883 119.950 -0.112 0.000 0.000 20 F HA 0.000 4.486 4.527 -0.069 0.000 0.000 20 F CA 0.000 57.952 58.000 -0.081 0.000 0.000 20 F CB 0.000 38.956 39.000 -0.073 0.000 0.000 20 F HN 0.000 8.382 8.300 0.136 0.000 0.000