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 1p1p_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccGSYPNAA cHPcScKDRX SYcGQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.017 3.960 0.095 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.138 45.100 0.063 0.000 0.502 2 c N -1.908 116.689 118.600 -0.005 0.000 3.284 2 c HA 0.145 4.686 4.570 -0.048 0.000 0.460 2 c C 0.755 174.821 174.090 -0.040 0.000 1.398 2 c CA 1.328 57.622 56.329 -0.059 0.000 2.314 2 c CB -0.693 41.737 42.510 -0.133 0.000 2.865 2 c HN -0.261 8.019 8.230 0.017 -0.040 0.490 3 c N 3.258 121.848 118.600 -0.018 0.000 2.491 3 c HA -0.030 4.578 4.570 0.063 0.000 0.277 3 c C -0.023 174.150 174.090 0.138 0.000 1.455 3 c CA 1.036 57.399 56.329 0.056 0.000 1.758 3 c CB -0.234 42.291 42.510 0.025 0.000 1.745 3 c HN -0.023 8.182 8.230 -0.042 0.000 0.558 4 G N -1.123 107.750 108.800 0.122 0.000 2.343 4 G HA2 -0.196 3.819 3.960 0.092 0.000 0.254 4 G HA3 -0.196 3.824 3.960 0.101 0.000 0.254 4 G C -1.342 173.664 174.900 0.176 0.000 1.277 4 G CA 0.495 45.667 45.100 0.121 0.000 0.909 4 G HN -0.255 8.124 8.290 0.087 -0.036 0.502 5 S N 0.195 115.951 115.700 0.092 0.000 3.698 5 S HA -0.385 4.060 4.470 -0.041 0.000 0.338 5 S C -1.117 173.400 174.600 -0.138 0.000 1.089 5 S CA 1.207 59.400 58.200 -0.012 0.000 0.991 5 S CB -0.992 62.186 63.200 -0.036 0.000 0.909 5 S HN 0.152 8.503 8.310 0.067 0.000 0.485 6 Y N -0.727 119.578 120.300 0.008 0.000 2.615 6 Y HA 0.165 4.719 4.550 0.007 0.000 0.341 6 Y C -2.677 173.231 175.900 0.013 0.000 1.089 6 Y CA -2.295 55.810 58.100 0.009 0.000 1.049 6 Y CB 1.384 39.849 38.460 0.007 0.000 1.296 6 Y HN -0.785 7.578 8.280 0.170 0.019 0.470 7 P HA -0.094 4.373 4.420 0.078 0.000 0.271 7 P C -1.616 175.755 177.300 0.118 0.000 1.233 7 P CA 0.037 63.207 63.100 0.115 0.000 0.795 7 P CB 0.839 32.599 31.700 0.101 0.000 0.936 8 N N -2.968 115.784 118.700 0.087 0.000 2.142 8 N HA 0.026 4.940 4.740 0.102 -0.112 0.233 8 N C 0.514 176.068 175.510 0.074 0.000 1.335 8 N CA -0.184 52.920 53.050 0.090 0.000 0.837 8 N CB 0.421 38.961 38.487 0.088 0.000 1.238 8 N HN -0.039 8.384 8.380 0.071 0.000 0.501 9 A N -0.386 122.468 122.820 0.057 0.000 1.883 9 A HA -0.204 4.138 4.320 0.037 0.000 0.217 9 A C -0.002 177.603 177.584 0.035 0.000 1.186 9 A CA 2.423 54.485 52.037 0.041 0.000 0.624 9 A CB -0.300 18.721 19.000 0.034 0.000 0.822 9 A HN -0.015 8.170 8.150 0.058 0.000 0.444 10 A N -2.772 120.071 122.820 0.039 0.000 2.042 10 A HA 0.055 4.385 4.320 0.017 0.000 0.204 10 A C 0.069 177.684 177.584 0.051 0.000 1.712 10 A CA -0.397 51.658 52.037 0.030 0.000 0.890 10 A CB -0.084 18.929 19.000 0.021 0.000 1.176 10 A HN -0.140 8.038 8.150 0.047 0.000 0.573 11 c N 1.384 120.019 118.600 0.059 0.000 1.842 11 c HA -0.219 4.382 4.570 0.052 0.000 0.412 11 c C -1.508 172.676 174.090 0.157 0.000 1.526 11 c CA 0.393 56.767 56.329 0.076 0.000 1.520 11 c CB -1.371 41.178 42.510 0.065 0.000 2.734 11 c HN -0.214 8.043 8.230 0.045 0.000 0.564 12 H N 7.503 126.577 119.070 0.006 0.000 3.017 12 H HA 0.250 4.829 4.556 0.039 0.000 0.346 12 H C -1.545 173.785 175.328 0.003 0.000 1.286 12 H CA -1.139 54.922 56.048 0.021 0.000 1.120 12 H CB 3.327 33.103 29.762 0.024 0.000 1.860 12 H HN -0.058 8.296 8.280 0.125 0.000 0.542 13 P HA 0.002 4.327 4.420 -0.159 0.000 0.262 13 P C -2.177 175.040 177.300 -0.138 0.000 1.647 13 P CA 1.316 64.306 63.100 -0.183 0.000 0.865 13 P CB -2.342 29.267 31.700 -0.152 0.000 1.834 14 c N -1.679 116.908 118.600 -0.021 0.000 4.191 14 c HA 0.021 4.581 4.570 -0.016 0.000 0.461 14 c C -0.237 173.870 174.090 0.028 0.000 1.038 14 c CA 1.357 57.709 56.329 0.038 0.000 2.329 14 c CB 0.622 43.253 42.510 0.201 0.000 2.959 14 c HN 0.197 8.352 8.230 0.007 0.079 0.392 15 S N 1.452 117.186 115.700 0.057 0.000 2.440 15 S HA -0.218 4.260 4.470 0.013 0.000 0.238 15 S C 0.373 174.963 174.600 -0.017 0.000 1.010 15 S CA 1.982 60.195 58.200 0.021 0.000 0.972 15 S CB -0.560 62.662 63.200 0.037 0.000 0.774 15 S HN 0.153 8.536 8.310 0.122 0.000 0.501 16 c N 2.148 120.724 118.600 -0.041 0.000 2.702 16 c HA -0.206 4.313 4.570 -0.086 0.000 0.411 16 c C 1.029 175.079 174.090 -0.067 0.000 1.286 16 c CA 1.768 58.050 56.329 -0.078 0.000 1.979 16 c CB 0.251 42.693 42.510 -0.113 0.000 2.728 16 c HN -0.765 7.493 8.230 -0.033 -0.047 0.652 17 K N 0.969 121.326 120.400 -0.071 0.000 1.984 17 K HA -0.261 4.032 4.320 -0.045 0.000 0.209 17 K C -0.285 176.281 176.600 -0.057 0.000 1.046 17 K CA 2.421 58.675 56.287 -0.056 0.000 0.934 17 K CB 0.355 32.822 32.500 -0.055 0.000 0.717 17 K HN 0.414 8.613 8.250 -0.085 0.000 0.438 18 D N -3.516 116.843 120.400 -0.068 0.000 2.460 18 D HA 0.087 4.690 4.640 -0.062 0.000 0.268 18 D C 0.040 176.282 176.300 -0.097 0.000 1.153 18 D CA -0.515 53.443 54.000 -0.070 0.000 0.929 18 D CB -0.606 40.158 40.800 -0.059 0.000 1.015 18 D HN -0.280 8.043 8.370 -0.078 0.000 0.502 22 Y N 1.005 121.300 120.300 -0.009 0.000 2.256 22 Y HA -0.264 4.285 4.550 -0.002 0.000 0.288 22 Y C 0.753 176.657 175.900 0.007 0.000 1.155 22 Y CA 0.274 58.371 58.100 -0.005 0.000 1.203 22 Y CB -1.180 37.272 38.460 -0.013 0.000 0.980 22 Y HN -0.330 7.660 8.280 -0.483 0.000 0.530 23 c N -0.488 118.199 118.600 0.145 0.000 2.525 23 c HA 0.148 4.810 4.570 0.154 0.000 0.279 23 c C 0.673 174.803 174.090 0.067 0.000 1.437 23 c CA 0.015 56.414 56.329 0.116 0.000 1.704 23 c CB -1.804 40.765 42.510 0.098 0.000 1.672 23 c HN 0.281 8.490 8.230 -0.003 0.019 0.582 24 G N -0.391 108.442 108.800 0.054 0.000 2.890 24 G HA2 0.180 4.163 3.960 0.038 0.000 0.199 24 G HA3 0.180 4.153 3.960 0.022 0.000 0.199 24 G C -2.499 172.431 174.900 0.050 0.000 1.729 24 G CA 0.326 45.449 45.100 0.039 0.000 0.767 24 G HN -0.364 7.739 8.290 0.072 0.231 0.804 25 Q N 0.000 119.824 119.800 0.041 0.000 0.000 25 Q HA 0.000 4.443 4.340 0.076 -0.057 0.000 25 Q CA 0.000 55.833 55.803 0.050 0.000 0.000 25 Q CB 0.000 28.762 28.738 0.040 0.000 0.000 25 Q HN 0.000 8.286 8.270 0.026 0.000 0.000