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 1jot_1_B DATA FIRST_RESID 3 DATA SEQUENCE RNGKSQSIIV GPWGDR 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.299 176.300 -0.001 0.000 0.893 3 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 3 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 4 N N 0.015 118.714 118.700 -0.001 0.000 3.167 4 N HA 0.643 5.387 4.740 0.006 0.000 0.323 4 N C 1.032 176.541 175.510 -0.000 0.000 1.478 4 N CA -0.168 52.881 53.050 -0.001 0.000 0.753 4 N CB 1.009 39.495 38.487 -0.001 0.000 1.721 4 N HN 0.542 nan 8.380 nan 0.000 0.618 5 G N -1.311 107.489 108.800 -0.000 0.000 3.262 5 G HA2 0.070 4.034 3.960 0.006 0.000 0.228 5 G HA3 0.070 4.034 3.960 0.006 0.000 0.228 5 G C -0.316 174.584 174.900 0.000 0.000 1.197 5 G CA -0.142 44.958 45.100 0.000 0.000 0.819 5 G HN 0.346 nan 8.290 nan 0.000 0.531 6 K N 1.163 121.563 120.400 0.000 0.000 2.211 6 K HA 0.313 4.637 4.320 0.006 0.000 0.275 6 K C -0.030 176.571 176.600 0.001 0.000 1.024 6 K CA -0.286 56.002 56.287 0.001 0.000 0.887 6 K CB 1.799 34.299 32.500 0.000 0.000 1.084 6 K HN 0.090 nan 8.250 nan 0.000 0.463 7 S N 3.230 118.931 115.700 0.001 0.000 2.533 7 S HA 0.007 4.480 4.470 0.006 0.000 0.282 7 S C -0.057 174.544 174.600 0.002 0.000 1.304 7 S CA -0.327 57.874 58.200 0.002 0.000 1.063 7 S CB 0.436 63.637 63.200 0.003 0.000 0.881 7 S HN 0.427 nan 8.310 nan 0.000 0.493 8 Q N 2.421 122.222 119.800 0.002 0.000 2.260 8 Q HA 0.529 4.872 4.340 0.006 0.000 0.238 8 Q C -0.512 175.490 176.000 0.003 0.000 0.948 8 Q CA -0.395 55.409 55.803 0.002 0.000 0.895 8 Q CB 1.470 30.208 28.738 0.000 0.000 1.218 8 Q HN 0.656 nan 8.270 nan 0.000 0.470 9 S N 0.479 116.181 115.700 0.003 0.000 2.569 9 S HA 0.512 4.986 4.470 0.006 0.000 0.280 9 S C -0.935 173.668 174.600 0.006 0.000 1.111 9 S CA -0.671 57.533 58.200 0.006 0.000 0.887 9 S CB 0.984 64.189 63.200 0.008 0.000 1.095 9 S HN 0.418 nan 8.310 nan 0.000 0.476 10 I N 2.803 123.379 120.570 0.010 0.000 2.352 10 I HA 0.361 4.535 4.170 0.006 0.000 0.290 10 I C -0.728 175.399 176.117 0.015 0.000 1.036 10 I CA 0.165 61.471 61.300 0.011 0.000 1.336 10 I CB 0.471 38.480 38.000 0.016 0.000 1.407 10 I HN 0.413 nan 8.210 nan 0.000 0.497 11 I N 7.035 127.609 120.570 0.007 0.000 2.436 11 I HA 0.395 4.568 4.170 0.006 0.000 0.289 11 I C -0.660 175.452 176.117 -0.007 0.000 1.010 11 I CA -0.762 60.543 61.300 0.007 0.000 1.098 11 I CB 1.912 39.909 38.000 -0.005 0.000 1.266 11 I HN 0.144 nan 8.210 nan 0.000 0.434 12 V N 5.254 125.179 119.914 0.018 0.000 2.513 12 V HA 0.963 5.086 4.120 0.006 0.000 0.299 12 V C 0.460 176.462 176.094 -0.152 0.000 1.035 12 V CA 0.070 62.360 62.300 -0.016 0.000 0.889 12 V CB 1.281 33.181 31.823 0.129 0.000 0.988 12 V HN 1.086 nan 8.190 nan 0.000 0.440 13 G N 5.716 114.217 108.800 -0.499 0.000 2.316 13 G HA2 0.148 4.112 3.960 0.006 0.000 0.349 13 G HA3 0.148 4.112 3.960 0.006 0.000 0.349 13 G C -3.074 171.514 174.900 -0.520 0.000 1.274 13 G CA -0.298 44.281 45.100 -0.870 0.000 1.018 13 G HN 0.740 nan 8.290 nan 0.000 0.486 14 P HA 0.665 nan 4.420 nan 0.000 0.280 14 P C -1.193 175.817 177.300 -0.484 0.000 1.272 14 P CA -0.539 62.354 63.100 -0.345 0.000 0.819 14 P CB 0.943 32.567 31.700 -0.126 0.000 1.122 15 W N -0.784 120.516 121.300 -0.000 0.000 2.538 15 W HA 0.482 5.142 4.660 -0.000 0.000 0.322 15 W C 0.262 176.781 176.519 -0.000 0.000 1.028 15 W CA -0.254 57.091 57.345 -0.000 0.000 1.228 15 W CB 2.028 31.488 29.460 -0.000 0.000 1.356 15 W HN 0.825 nan 8.180 nan 0.000 0.452 16 G N 1.891 110.792 108.800 0.167 0.000 3.784 16 G HA2 -0.160 3.803 3.960 0.006 0.000 0.220 16 G HA3 -0.160 3.803 3.960 0.006 0.000 0.220 16 G C -0.202 174.732 174.900 0.057 0.000 0.895 16 G CA -0.307 44.855 45.100 0.104 0.000 0.939 16 G HN 0.371 nan 8.290 nan 0.000 0.708 17 D N -0.142 120.284 120.400 0.044 0.000 2.556 17 D HA 0.196 4.839 4.640 0.006 0.000 0.237 17 D C 1.008 177.323 176.300 0.024 0.000 1.296 17 D CA -0.349 53.664 54.000 0.021 0.000 0.807 17 D CB 1.002 41.801 40.800 -0.002 0.000 1.084 17 D HN 0.422 nan 8.370 nan 0.000 0.510 18 R N 0.000 120.528 120.500 0.046 0.000 2.786 18 R HA 0.000 4.343 4.340 0.006 0.000 0.208 18 R CA 0.000 56.129 56.100 0.049 0.000 0.921 18 R CB 0.000 30.352 30.300 0.086 0.000 0.687 18 R HN 0.000 nan 8.270 nan 0.000 0.535