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 1a1r_1_C DATA FIRST_RESID 21 DATA SEQUENCE GSVVIVGRIV LSGKPA 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 21 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 21 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 21 G C 0.000 174.900 174.900 -0.000 0.000 0.946 21 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 22 S N -1.228 114.472 115.700 -0.000 0.000 2.556 22 S HA 0.262 4.732 4.470 -0.000 0.000 0.271 22 S C -1.077 173.523 174.600 -0.000 0.000 1.135 22 S CA -0.243 57.957 58.200 -0.000 0.000 0.858 22 S CB 2.004 65.204 63.200 -0.000 0.000 1.114 22 S HN -0.232 8.078 8.310 -0.000 0.000 0.468 23 V N 3.575 123.489 119.914 -0.000 0.000 2.432 23 V HA 0.241 4.361 4.120 -0.000 0.000 0.275 23 V C -0.343 175.751 176.094 -0.000 0.000 1.043 23 V CA -0.488 61.812 62.300 -0.000 0.000 0.925 23 V CB 0.066 31.889 31.823 -0.000 0.000 0.985 23 V HN 0.001 8.191 8.190 -0.000 0.000 0.466 24 V N 2.729 122.643 119.914 -0.000 0.000 2.715 24 V HA 0.475 4.595 4.120 -0.000 0.000 0.310 24 V C -0.282 175.812 176.094 -0.000 0.000 1.054 24 V CA -1.414 60.886 62.300 -0.000 0.000 0.928 24 V CB 1.528 33.351 31.823 -0.000 0.000 1.007 24 V HN 0.113 8.303 8.190 -0.000 0.000 0.437 25 I N 2.744 123.314 120.570 -0.000 0.000 2.337 25 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 25 I C 0.493 176.610 176.117 -0.000 0.000 1.046 25 I CA 0.355 61.655 61.300 -0.000 0.000 1.324 25 I CB 0.139 38.139 38.000 -0.000 0.000 1.409 25 I HN 0.158 8.368 8.210 -0.000 0.000 0.494 26 V N 3.403 123.317 119.914 -0.000 0.000 3.621 26 V HA 0.462 4.582 4.120 -0.000 0.000 0.285 26 V C 0.465 176.559 176.094 -0.000 0.000 1.346 26 V CA -0.225 62.075 62.300 -0.000 0.000 1.104 26 V CB -0.009 31.814 31.823 -0.000 0.000 0.913 26 V HN 0.707 8.897 8.190 -0.000 0.000 0.432 27 G N -0.691 108.109 108.800 -0.000 0.000 2.441 27 G HA2 0.481 4.441 3.960 -0.000 0.000 0.294 27 G HA3 0.481 4.441 3.960 -0.000 0.000 0.294 27 G C -2.323 172.577 174.900 -0.000 0.000 1.393 27 G CA -0.875 44.225 45.100 -0.000 0.000 0.796 27 G HN -0.057 8.184 8.290 -0.000 0.049 0.494 28 R N -1.171 119.329 120.500 -0.000 0.000 2.739 28 R HA 0.338 4.678 4.340 -0.000 0.000 0.271 28 R C -1.181 175.119 176.300 -0.000 0.000 1.010 28 R CA -0.610 55.490 56.100 -0.000 0.000 0.897 28 R CB 3.086 33.386 30.300 -0.000 0.000 1.236 28 R HN 0.121 8.391 8.270 -0.000 0.000 0.466 29 I N 2.000 122.570 120.570 -0.000 0.000 2.533 29 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 29 I C -1.155 174.962 176.117 -0.000 0.000 1.056 29 I CA -0.297 61.003 61.300 -0.000 0.000 1.057 29 I CB 2.180 40.180 38.000 -0.000 0.000 1.240 29 I HN 0.145 8.355 8.210 -0.000 0.000 0.423 30 V N 8.188 128.102 119.914 -0.000 0.000 2.311 30 V HA 0.358 4.478 4.120 -0.000 0.000 0.275 30 V C 0.784 176.878 176.094 -0.000 0.000 1.022 30 V CA -0.861 61.439 62.300 -0.000 0.000 0.830 30 V CB 0.284 32.107 31.823 -0.000 0.000 1.012 30 V HN 0.411 8.601 8.190 -0.000 0.000 0.452 31 L N 7.585 128.808 121.223 -0.000 0.000 2.081 31 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 31 L C 0.838 177.708 176.870 -0.000 0.000 1.080 31 L CA 2.132 56.972 54.840 -0.000 0.000 0.754 31 L CB -0.551 41.508 42.059 -0.000 0.000 0.893 31 L HN 0.605 8.835 8.230 -0.000 0.000 0.433 32 S N -3.242 112.458 115.700 -0.000 0.000 2.562 32 S HA -0.055 4.415 4.470 -0.000 0.000 0.221 32 S C 0.586 175.186 174.600 -0.000 0.000 0.975 32 S CA 0.064 58.264 58.200 -0.000 0.000 0.918 32 S CB 0.395 63.595 63.200 -0.000 0.000 0.772 32 S HN -0.132 8.161 8.310 -0.000 0.017 0.531 33 G N 2.328 111.128 108.800 -0.000 0.000 2.143 33 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.248 33 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.248 33 G C -0.721 174.179 174.900 -0.000 0.000 0.991 33 G CA -0.175 44.925 45.100 -0.000 0.000 0.689 33 G HN -0.373 7.739 8.290 -0.000 0.178 0.522 34 K N 1.460 121.860 120.400 -0.000 0.000 2.447 34 K HA 0.011 4.331 4.320 -0.000 0.000 0.281 34 K C -1.444 175.156 176.600 -0.000 0.000 1.031 34 K CA -1.742 54.545 56.287 -0.000 0.000 1.019 34 K CB 0.310 32.810 32.500 -0.000 0.000 0.918 34 K HN -0.512 7.694 8.250 -0.000 0.044 0.476 35 P HA 0.162 4.582 4.420 -0.000 0.000 0.285 35 P C -1.345 175.955 177.300 -0.000 0.000 1.269 35 P CA -0.389 62.711 63.100 -0.000 0.000 0.844 35 P CB 1.136 32.836 31.700 -0.000 0.000 1.094 36 A N 0.000 122.820 122.820 -0.000 0.000 2.254 36 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 36 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 36 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 36 A HN 0.000 8.150 8.150 -0.000 0.000 0.486