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 1v56_1_A DATA FIRST_RESID 1 DATA SEQUENCE IRcSGSRDcY SPcMKQTGcP NAKcINKScK CYGC 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 I HA 0.000 4.184 4.170 0.024 0.000 0.288 1 I C 0.000 176.126 176.117 0.015 0.000 1.063 1 I CA 0.000 61.316 61.300 0.026 0.000 1.566 1 I CB 0.000 38.026 38.000 0.044 0.000 1.214 2 R N 5.362 125.865 120.500 0.004 0.000 2.543 2 R HA 0.623 5.155 4.340 -0.002 -0.193 0.268 2 R C -1.084 175.204 176.300 -0.020 0.000 1.067 2 R CA -1.385 54.712 56.100 -0.005 0.000 1.142 2 R CB 1.882 32.178 30.300 -0.007 0.000 1.110 2 R HN -0.020 8.253 8.270 0.005 0.000 0.549 3 c N -4.067 114.516 118.600 -0.028 0.000 3.284 3 c HA 0.639 5.446 4.570 -0.064 -0.276 0.338 3 c C -0.931 173.131 174.090 -0.047 0.000 1.237 3 c CA -0.853 55.446 56.329 -0.051 0.000 1.276 3 c CB 3.434 45.907 42.510 -0.062 0.000 1.601 3 c HN -0.013 8.133 8.230 -0.021 0.072 0.494 4 S N 2.289 117.952 115.700 -0.061 0.000 2.901 4 S HA 0.225 4.671 4.470 -0.041 0.000 0.248 4 S C -0.772 173.788 174.600 -0.066 0.000 1.021 4 S CA -0.250 57.919 58.200 -0.052 0.000 1.090 4 S CB -0.160 63.015 63.200 -0.042 0.000 1.039 4 S HN 0.418 8.767 8.310 -0.081 -0.088 0.514 5 G N -0.126 108.622 108.800 -0.086 0.000 2.337 5 G HA2 -0.141 3.769 3.960 -0.084 0.000 0.310 5 G HA3 -0.141 3.752 3.960 -0.111 0.000 0.310 5 G C -1.526 173.270 174.900 -0.174 0.000 1.534 5 G CA 0.161 45.195 45.100 -0.109 0.000 0.982 5 G HN -0.908 7.261 8.290 -0.085 0.069 0.672 6 S N 0.375 115.965 115.700 -0.183 0.000 2.368 6 S HA -0.305 4.049 4.470 -0.193 0.000 0.225 6 S C 2.011 176.187 174.600 -0.708 0.000 1.030 6 S CA 3.056 61.102 58.200 -0.257 0.000 0.999 6 S CB 0.277 63.409 63.200 -0.112 0.000 0.844 6 S HN 0.233 8.465 8.310 -0.130 0.000 0.459 7 R N -2.447 117.638 120.500 -0.692 0.000 2.189 7 R HA -0.211 2.602 4.340 -2.545 0.000 0.223 7 R C 1.182 177.036 176.300 -0.742 0.000 1.092 7 R CA 2.257 57.723 56.100 -1.055 0.000 0.989 7 R CB -1.118 28.982 30.300 -0.334 0.000 0.876 7 R HN 0.095 8.144 8.270 -0.368 0.000 0.457 8 D N -1.520 118.620 120.400 -0.433 0.000 2.312 8 D HA -0.062 4.469 4.640 -0.181 0.000 0.211 8 D C 0.666 176.841 176.300 -0.208 0.000 0.964 8 D CA 2.327 56.184 54.000 -0.238 0.000 0.877 8 D CB 0.145 40.855 40.800 -0.148 0.000 0.924 8 D HN -0.618 7.352 8.370 -0.384 0.169 0.515 9 c N -1.814 116.602 118.600 -0.307 0.000 2.450 9 c HA 0.020 4.563 4.570 -0.045 0.000 0.279 9 c C 1.623 175.753 174.090 0.067 0.000 1.335 9 c CA 1.621 57.889 56.329 -0.101 0.000 1.749 9 c CB -0.907 41.579 42.510 -0.041 0.000 1.963 9 c HN -0.443 7.329 8.230 -0.493 0.162 0.501 10 Y N -1.064 119.233 120.300 -0.005 0.000 2.293 10 Y HA -0.092 4.460 4.550 0.002 0.000 0.291 10 Y C 2.881 178.782 175.900 0.002 0.000 1.137 10 Y CA -0.180 57.918 58.100 -0.002 0.000 1.202 10 Y CB -1.839 36.617 38.460 -0.008 0.000 0.990 10 Y HN -0.577 7.261 8.280 -0.524 0.128 0.537 11 S N -0.224 115.547 115.700 0.117 0.000 2.351 11 S HA -0.241 4.276 4.470 0.078 0.000 0.220 11 S C -0.462 174.173 174.600 0.059 0.000 1.035 11 S CA 4.407 62.647 58.200 0.068 0.000 1.031 11 S CB -1.737 61.478 63.200 0.024 0.000 0.928 11 S HN -0.070 8.254 8.310 0.050 0.016 0.433 12 P HA -0.054 4.386 4.420 0.034 0.000 0.218 12 P C 1.072 178.407 177.300 0.058 0.000 1.152 12 P CA 1.899 65.024 63.100 0.042 0.000 0.826 12 P CB -0.300 31.418 31.700 0.031 0.000 0.790 13 c N -1.302 117.350 118.600 0.086 0.000 2.425 13 c HA -0.356 4.260 4.570 0.077 0.000 0.277 13 c C 1.733 175.867 174.090 0.074 0.000 1.280 13 c CA 4.298 60.684 56.329 0.095 0.000 1.744 13 c CB -1.693 40.907 42.510 0.150 0.000 1.989 13 c HN 0.132 8.422 8.230 0.100 0.000 0.491 14 M N -0.391 119.256 119.600 0.079 0.000 2.149 14 M HA -0.480 4.028 4.480 0.036 -0.006 0.261 14 M C 1.961 178.283 176.300 0.036 0.000 1.064 14 M CA 4.094 59.424 55.300 0.051 0.000 1.102 14 M CB -0.057 32.577 32.600 0.057 0.000 1.369 14 M HN 0.698 8.919 8.290 0.110 0.135 0.408 15 K N -2.388 118.035 120.400 0.038 0.000 2.097 15 K HA -0.314 4.020 4.320 0.023 0.000 0.205 15 K C 2.401 179.016 176.600 0.025 0.000 1.050 15 K CA 2.416 58.720 56.287 0.028 0.000 0.938 15 K CB -0.414 32.102 32.500 0.026 0.000 0.718 15 K HN -0.645 7.518 8.250 0.046 0.114 0.442 16 Q N -1.927 117.892 119.800 0.031 0.000 1.917 16 Q HA -0.171 4.183 4.340 0.024 0.000 0.205 16 Q C 1.750 177.763 176.000 0.022 0.000 0.988 16 Q CA 2.315 58.135 55.803 0.028 0.000 0.851 16 Q CB 0.483 29.242 28.738 0.036 0.000 0.916 16 Q HN -0.429 7.743 8.270 0.039 0.122 0.424 17 T N -4.033 110.535 114.554 0.024 0.000 3.475 17 T HA 0.138 4.496 4.350 0.013 0.000 0.310 17 T C -0.738 173.970 174.700 0.013 0.000 0.963 17 T CA -0.391 61.719 62.100 0.017 0.000 0.985 17 T CB 0.602 69.480 68.868 0.016 0.000 1.198 17 T HN -0.273 7.986 8.240 0.031 0.000 0.508 18 G N 1.611 110.420 108.800 0.016 0.000 2.295 18 G HA2 -0.309 3.665 3.960 0.013 0.000 0.287 18 G HA3 -0.309 3.652 3.960 0.001 0.000 0.287 18 G C 0.026 174.921 174.900 -0.009 0.000 1.055 18 G CA 0.752 45.856 45.100 0.006 0.000 0.922 18 G HN -0.621 7.587 8.290 0.022 0.095 0.503 19 c N 0.361 118.964 118.600 0.005 0.000 2.555 19 c HA 0.255 4.811 4.570 -0.022 0.000 0.385 19 c C -1.045 172.979 174.090 -0.111 0.000 1.296 19 c CA -3.311 53.010 56.329 -0.014 0.000 1.757 19 c CB -0.305 42.233 42.510 0.045 0.000 2.445 19 c HN -0.654 7.498 8.230 0.027 0.095 0.571 20 P HA -0.017 4.040 4.420 -0.604 0.000 0.222 20 P C -1.599 175.281 177.300 -0.699 0.000 1.157 20 P CA 0.865 63.684 63.100 -0.469 0.000 0.816 20 P CB 0.404 31.934 31.700 -0.283 0.000 0.813 21 N N -1.877 116.636 118.700 -0.313 0.000 2.455 21 N HA -0.068 4.494 4.740 -0.298 0.000 0.280 21 N C -2.156 173.301 175.510 -0.088 0.000 1.055 21 N CA -0.896 52.025 53.050 -0.216 0.000 0.961 21 N CB 0.486 38.927 38.487 -0.078 0.000 1.121 21 N HN -0.392 7.881 8.380 -0.179 0.000 0.476 22 A N -0.398 122.352 122.820 -0.118 0.000 2.524 22 A HA 0.196 4.562 4.320 0.077 0.000 0.303 22 A C -2.066 175.347 177.584 -0.285 0.000 1.195 22 A CA -0.639 51.381 52.037 -0.029 0.000 0.651 22 A CB 2.906 22.072 19.000 0.277 0.000 1.323 22 A HN 0.213 8.285 8.150 -0.130 0.000 0.479 23 K N -0.770 119.593 120.400 -0.062 0.000 2.651 23 K HA 0.274 4.525 4.320 -0.114 0.000 0.259 23 K C -2.143 174.472 176.600 0.025 0.000 1.017 23 K CA -0.171 56.081 56.287 -0.059 0.000 0.897 23 K CB 2.944 35.453 32.500 0.014 0.000 1.262 23 K HN 0.239 8.543 8.250 0.091 0.000 0.460 24 c N 8.132 126.723 118.600 -0.015 0.000 2.540 24 c HA 0.004 4.573 4.570 -0.002 0.000 0.377 24 c C 0.369 174.461 174.090 0.004 0.000 1.274 24 c CA 0.398 56.719 56.329 -0.014 0.000 1.718 24 c CB -2.305 40.175 42.510 -0.050 0.000 2.391 24 c HN 0.931 9.136 8.230 -0.041 0.000 0.565 25 I N 8.392 128.974 120.570 0.020 0.000 2.729 25 I HA 0.034 4.219 4.170 0.025 0.000 0.256 25 I C 0.515 176.640 176.117 0.013 0.000 1.115 25 I CA 1.110 62.424 61.300 0.025 0.000 1.446 25 I CB 1.186 39.210 38.000 0.040 0.000 1.176 25 I HN 0.282 8.508 8.210 0.025 0.000 0.446 26 N N -0.833 117.872 118.700 0.010 0.000 2.679 26 N HA -0.009 4.732 4.740 0.001 0.000 0.240 26 N C -1.389 174.121 175.510 0.001 0.000 1.537 26 N CA 0.499 53.552 53.050 0.005 0.000 0.793 26 N CB 0.706 39.197 38.487 0.008 0.000 1.391 26 N HN -0.724 7.664 8.380 0.013 0.000 0.524 27 K N -4.793 115.603 120.400 -0.005 0.000 3.209 27 K HA -0.477 4.136 4.320 -0.017 -0.303 0.289 27 K C -1.842 174.756 176.600 -0.004 0.000 1.191 27 K CA 1.645 57.926 56.287 -0.009 0.000 0.851 27 K CB -2.232 30.263 32.500 -0.008 0.000 1.242 27 K HN 0.431 8.676 8.250 -0.008 0.000 0.480 28 S N -4.630 111.072 115.700 0.002 0.000 2.563 28 S HA 0.770 5.524 4.470 0.009 -0.279 0.279 28 S C -1.217 173.398 174.600 0.025 0.000 1.155 28 S CA -0.340 57.867 58.200 0.012 0.000 0.928 28 S CB 3.192 66.400 63.200 0.014 0.000 1.107 28 S HN -0.678 7.666 8.310 0.003 -0.032 0.462 29 c N 2.644 121.266 118.600 0.036 0.000 2.614 29 c HA 0.759 5.482 4.570 0.070 -0.111 0.320 29 c C -0.628 173.513 174.090 0.086 0.000 1.200 29 c CA -2.208 54.161 56.329 0.066 0.000 1.700 29 c CB 2.992 45.541 42.510 0.066 0.000 2.275 29 c HN 0.536 8.784 8.230 0.030 0.000 0.492 30 K N 1.568 122.043 120.400 0.124 0.000 2.130 30 K HA 0.278 4.647 4.320 0.082 0.000 0.268 30 K C -0.393 176.317 176.600 0.183 0.000 0.983 30 K CA -1.571 54.787 56.287 0.118 0.000 0.893 30 K CB 0.977 33.526 32.500 0.082 0.000 1.066 30 K HN 0.168 8.513 8.250 0.159 0.000 0.450 31 C N 2.013 121.390 119.300 0.129 0.000 2.520 31 C HA 0.249 4.823 4.460 0.191 0.000 0.369 31 C C 1.238 176.327 174.990 0.165 0.000 1.244 31 C CA -1.350 57.758 59.018 0.150 0.000 1.677 31 C CB -2.259 25.534 27.740 0.089 0.000 2.324 31 C HN 0.440 8.721 8.230 0.084 0.000 0.557 32 Y N 5.177 125.493 120.300 0.027 0.000 2.421 32 Y HA -0.305 4.253 4.550 0.013 0.000 0.292 32 Y C 1.042 176.942 175.900 -0.001 0.000 1.136 32 Y CA 2.791 60.899 58.100 0.013 0.000 1.255 32 Y CB -0.482 37.987 38.460 0.014 0.000 0.991 32 Y HN 0.467 9.010 8.280 0.440 0.000 0.552 33 G N -2.374 106.509 108.800 0.139 0.000 2.408 33 G HA2 -0.236 3.758 3.960 0.057 0.000 0.217 33 G HA3 -0.236 3.752 3.960 0.046 0.000 0.217 33 G C -0.414 174.506 174.900 0.033 0.000 1.150 33 G CA 0.461 45.599 45.100 0.063 0.000 0.776 33 G HN 0.263 8.607 8.290 0.158 0.040 0.542 34 C N 0.000 119.318 119.300 0.030 0.000 2.653 34 C HA 0.000 4.466 4.460 0.009 0.000 0.325 34 C CA 0.000 59.023 59.018 0.009 0.000 1.963 34 C CB 0.000 27.745 27.740 0.009 0.000 2.134 34 C HN 0.000 8.163 8.230 0.048 0.096 0.568