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 3d7v_1_B DATA FIRST_RESID 53 DATA SEQUENCE RPEIWIAQEA RRIGDEANAY YAR 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 53 R HA 0.000 nan 4.340 nan 0.000 0.208 53 R C 0.000 176.367 176.300 0.112 0.000 0.893 53 R CA 0.000 56.144 56.100 0.073 0.000 0.921 53 R CB 0.000 30.337 30.300 0.062 0.000 0.687 54 P HA -0.076 nan 4.420 nan 0.000 0.216 54 P C 0.467 177.871 177.300 0.174 0.000 1.153 54 P CA 1.593 64.759 63.100 0.110 0.000 0.858 54 P CB 0.074 31.800 31.700 0.044 0.000 0.789 55 E N -1.080 119.188 120.200 0.113 0.000 2.153 55 E HA -0.136 4.214 4.350 0.001 0.000 0.194 55 E C 1.834 178.492 176.600 0.097 0.000 0.988 55 E CA 0.755 57.213 56.400 0.097 0.000 0.811 55 E CB -0.362 29.374 29.700 0.059 0.000 0.746 55 E HN 0.152 nan 8.360 nan 0.000 0.466 56 I N -0.266 120.366 120.570 0.103 0.000 2.286 56 I HA -0.200 3.971 4.170 0.001 0.000 0.245 56 I C 2.110 178.287 176.117 0.100 0.000 1.104 56 I CA 0.984 62.333 61.300 0.081 0.000 1.397 56 I CB -1.273 36.771 38.000 0.074 0.000 1.072 56 I HN 0.313 nan 8.210 nan 0.000 0.417 57 W N 2.011 123.312 121.300 0.001 0.000 2.338 57 W HA -0.206 4.454 4.660 -0.000 0.000 0.304 57 W C 2.462 178.982 176.519 0.001 0.000 1.212 57 W CA 1.755 59.101 57.345 0.001 0.000 1.264 57 W CB -0.279 29.181 29.460 0.001 0.000 1.142 57 W HN 0.016 nan 8.180 nan 0.000 0.512 58 I N 0.471 121.178 120.570 0.228 0.000 2.226 58 I HA -0.310 3.860 4.170 0.001 0.000 0.245 58 I C 2.623 178.675 176.117 -0.108 0.000 1.100 58 I CA 1.480 62.818 61.300 0.063 0.000 1.374 58 I CB -1.125 36.974 38.000 0.165 0.000 1.057 58 I HN 0.082 nan 8.210 nan 0.000 0.413 59 A N 0.212 122.998 122.820 -0.056 0.000 1.902 59 A HA -0.294 4.026 4.320 0.001 0.000 0.217 59 A C 2.342 179.850 177.584 -0.128 0.000 1.181 59 A CA 1.945 53.941 52.037 -0.069 0.000 0.623 59 A CB -0.790 18.193 19.000 -0.028 0.000 0.818 59 A HN 0.535 nan 8.150 nan 0.000 0.443 60 Q N -0.821 118.873 119.800 -0.178 0.000 2.096 60 Q HA -0.276 4.065 4.340 0.001 0.000 0.204 60 Q C 1.959 177.783 176.000 -0.292 0.000 0.982 60 Q CA 2.060 57.733 55.803 -0.217 0.000 0.850 60 Q CB -0.160 28.437 28.738 -0.236 0.000 0.901 60 Q HN 0.593 nan 8.270 nan 0.000 0.422 61 E N 0.193 120.116 120.200 -0.463 0.000 2.047 61 E HA -0.116 4.235 4.350 0.001 0.000 0.191 61 E C 1.774 178.230 176.600 -0.241 0.000 0.987 61 E CA 1.536 57.665 56.400 -0.451 0.000 0.799 61 E CB -0.415 28.850 29.700 -0.726 0.000 0.752 61 E HN 0.482 nan 8.360 nan 0.000 0.449 62 A N 0.639 123.347 122.820 -0.186 0.000 1.933 62 A HA -0.208 4.112 4.320 0.001 0.000 0.218 62 A C 2.239 179.774 177.584 -0.082 0.000 1.175 62 A CA 1.796 53.770 52.037 -0.104 0.000 0.628 62 A CB -0.537 18.421 19.000 -0.070 0.000 0.814 62 A HN 0.193 nan 8.150 nan 0.000 0.444 63 R N -0.556 119.890 120.500 -0.090 0.000 2.081 63 R HA -0.136 4.204 4.340 0.001 0.000 0.235 63 R C 2.480 178.744 176.300 -0.060 0.000 1.131 63 R CA 1.560 57.621 56.100 -0.064 0.000 0.960 63 R CB -0.294 29.969 30.300 -0.063 0.000 0.856 63 R HN 0.577 nan 8.270 nan 0.000 0.436 64 R N 0.524 120.973 120.500 -0.085 0.000 2.080 64 R HA -0.138 4.202 4.340 0.001 0.000 0.236 64 R C 2.249 178.516 176.300 -0.054 0.000 1.137 64 R CA 1.951 58.007 56.100 -0.073 0.000 0.943 64 R CB -0.362 29.877 30.300 -0.103 0.000 0.846 64 R HN 0.261 nan 8.270 nan 0.000 0.431 65 I N 0.175 120.707 120.570 -0.063 0.000 2.179 65 I HA -0.179 3.991 4.170 0.001 0.000 0.242 65 I C 2.519 178.626 176.117 -0.017 0.000 1.088 65 I CA 1.519 62.793 61.300 -0.043 0.000 1.357 65 I CB -0.596 37.374 38.000 -0.049 0.000 1.051 65 I HN 0.428 nan 8.210 nan 0.000 0.409 66 G N 0.315 109.104 108.800 -0.017 0.000 2.418 66 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 66 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 66 G C 1.274 176.186 174.900 0.019 0.000 1.158 66 G CA 0.948 46.051 45.100 0.004 0.000 0.771 66 G HN 0.281 nan 8.290 nan 0.000 0.545 67 D N 0.051 120.455 120.400 0.006 0.000 2.178 67 D HA -0.065 4.575 4.640 0.001 0.000 0.202 67 D C 2.234 178.553 176.300 0.031 0.000 0.974 67 D CA 0.719 54.729 54.000 0.016 0.000 0.841 67 D CB -0.186 40.615 40.800 0.002 0.000 0.953 67 D HN 0.458 nan 8.370 nan 0.000 0.478 68 E N 0.888 121.100 120.200 0.020 0.000 2.051 68 E HA -0.172 4.178 4.350 0.001 0.000 0.192 68 E C 1.950 178.591 176.600 0.068 0.000 0.991 68 E CA 1.086 57.502 56.400 0.027 0.000 0.799 68 E CB 0.049 29.745 29.700 -0.006 0.000 0.748 68 E HN 0.128 nan 8.360 nan 0.000 0.449 69 A N 1.249 124.114 122.820 0.076 0.000 1.877 69 A HA -0.251 4.070 4.320 0.001 0.000 0.216 69 A C 2.015 179.763 177.584 0.274 0.000 1.186 69 A CA 1.892 54.028 52.037 0.166 0.000 0.620 69 A CB -0.970 18.121 19.000 0.152 0.000 0.822 69 A HN 0.387 nan 8.150 nan 0.000 0.443 70 N N 0.028 118.832 118.700 0.173 0.000 2.036 70 N HA -0.146 4.595 4.740 0.001 0.000 0.195 70 N C 1.789 177.394 175.510 0.159 0.000 1.037 70 N CA 2.131 55.275 53.050 0.158 0.000 0.855 70 N CB -0.340 38.196 38.487 0.082 0.000 1.033 70 N HN 0.394 nan 8.380 nan 0.000 0.423 71 A N -0.652 122.238 122.820 0.117 0.000 1.908 71 A HA -0.202 4.119 4.320 0.001 0.000 0.218 71 A C 2.160 179.803 177.584 0.098 0.000 1.181 71 A CA 1.561 53.651 52.037 0.088 0.000 0.627 71 A CB -1.277 17.760 19.000 0.062 0.000 0.818 71 A HN 0.623 nan 8.150 nan 0.000 0.445 72 Y N -0.985 119.301 120.300 -0.023 0.000 2.128 72 Y HA -0.278 4.272 4.550 0.001 0.000 0.284 72 Y C 2.076 177.870 175.900 -0.176 0.000 1.154 72 Y CA 2.108 60.127 58.100 -0.135 0.000 1.149 72 Y CB -0.477 37.841 38.460 -0.237 0.000 0.976 72 Y HN 0.397 nan 8.280 nan 0.000 0.505 73 Y N -0.974 119.339 120.300 0.021 0.000 2.420 73 Y HA 0.084 4.635 4.550 0.001 0.000 0.292 73 Y C 2.461 178.315 175.900 -0.077 0.000 1.119 73 Y CA 0.612 58.668 58.100 -0.074 0.000 1.229 73 Y CB -0.365 38.120 38.460 0.041 0.000 1.026 73 Y HN 0.207 nan 8.280 nan 0.000 0.554 74 A N 0.847 123.724 122.820 0.096 0.000 2.067 74 A HA -0.036 4.285 4.320 0.001 0.000 0.217 74 A C 1.484 179.061 177.584 -0.011 0.000 1.156 74 A CA 0.165 52.228 52.037 0.043 0.000 0.683 74 A CB -0.513 18.515 19.000 0.046 0.000 0.808 74 A HN 0.412 nan 8.150 nan 0.000 0.455 75 R N 0.000 120.466 120.500 -0.057 0.000 2.786 75 R HA 0.000 4.341 4.340 0.001 0.000 0.208 75 R CA 0.000 56.056 56.100 -0.074 0.000 0.921 75 R CB 0.000 30.250 30.300 -0.084 0.000 0.687 75 R HN 0.000 nan 8.270 nan 0.000 0.535