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 1jlp_12_A DATA FIRST_RESID 1 DATA SEQUENCE GXXccLYGSc RXFXGcYNAL ccRK 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 3.773 3.960 -0.311 0.000 0.244 1 G C 0.000 174.676 174.900 -0.374 0.000 0.946 1 G CA 0.000 44.946 45.100 -0.256 0.000 0.502 5 c N 2.152 120.773 118.600 0.036 0.000 2.346 5 c HA 0.260 4.849 4.570 0.031 0.000 0.326 5 c C -1.987 172.103 174.090 -0.001 0.000 1.224 5 c CA -0.705 55.639 56.329 0.025 0.000 1.408 5 c CB 1.540 44.065 42.510 0.024 0.000 2.089 5 c HN -0.120 8.123 8.230 0.021 0.000 0.456 6 L N 5.123 126.333 121.223 -0.022 0.000 2.276 6 L HA 0.288 4.517 4.340 -0.185 0.000 0.286 6 L C -0.766 176.059 176.870 -0.075 0.000 1.024 6 L CA -0.363 54.390 54.840 -0.146 0.000 0.826 6 L CB 0.508 42.452 42.059 -0.191 0.000 1.211 6 L HN 0.437 8.671 8.230 0.006 0.000 0.422 7 Y N 4.182 124.494 120.300 0.020 0.000 3.178 7 Y HA -0.311 4.245 4.550 0.011 0.000 0.200 7 Y C 0.081 175.988 175.900 0.013 0.000 1.427 7 Y CA -0.157 57.952 58.100 0.014 0.000 1.250 7 Y CB -3.031 35.437 38.460 0.013 0.000 1.421 7 Y HN 0.614 8.798 8.280 -0.160 0.000 0.506 8 G N -3.846 105.034 108.800 0.134 0.000 2.353 8 G HA2 -0.454 3.544 3.960 0.063 0.000 0.258 8 G HA3 -0.454 3.552 3.960 0.076 0.000 0.258 8 G C 0.168 175.106 174.900 0.062 0.000 1.013 8 G CA 0.408 45.556 45.100 0.081 0.000 0.622 8 G HN 0.266 8.627 8.290 0.118 0.000 0.535 9 S N 0.458 116.200 115.700 0.070 0.000 2.354 9 S HA 0.040 4.539 4.470 0.048 0.000 0.209 9 S C -0.800 173.822 174.600 0.036 0.000 1.248 9 S CA 0.113 58.346 58.200 0.053 0.000 1.211 9 S CB 1.466 64.705 63.200 0.066 0.000 0.896 9 S HN -0.564 7.692 8.310 0.095 0.111 0.447 10 c N 0.874 119.490 118.600 0.028 0.000 2.698 10 c HA 0.301 5.002 4.570 0.022 -0.118 0.309 10 c C -1.663 172.426 174.090 -0.002 0.000 1.186 10 c CA -0.892 55.447 56.329 0.017 0.000 1.474 10 c CB 2.136 44.657 42.510 0.019 0.000 2.020 10 c HN 0.242 8.489 8.230 0.029 0.000 0.474 16 c N 1.499 119.839 118.600 -0.433 0.000 2.564 16 c HA -0.064 4.423 4.570 -0.139 0.000 0.281 16 c C 1.443 175.391 174.090 -0.237 0.000 1.314 16 c CA 0.237 56.391 56.329 -0.291 0.000 1.706 16 c CB 1.087 43.468 42.510 -0.214 0.000 2.109 16 c HN -0.136 7.677 8.230 -0.695 0.000 0.502 17 Y N -0.461 119.864 120.300 0.041 0.000 2.298 17 Y HA -0.334 4.491 4.550 0.021 -0.262 0.287 17 Y C 2.089 178.002 175.900 0.021 0.000 1.164 17 Y CA 1.648 59.763 58.100 0.025 0.000 1.229 17 Y CB -2.199 36.271 38.460 0.016 0.000 0.977 17 Y HN -0.144 7.351 8.280 -1.308 0.000 0.538 18 N N -1.440 117.328 118.700 0.113 0.000 2.354 18 N HA -0.247 4.552 4.740 0.098 0.000 0.179 18 N C -0.827 174.697 175.510 0.024 0.000 1.021 18 N CA 1.276 54.371 53.050 0.074 0.000 0.887 18 N CB 0.232 38.763 38.487 0.073 0.000 0.974 18 N HN 0.132 8.440 8.380 -0.048 0.043 0.437 19 A N -0.835 121.978 122.820 -0.012 0.000 2.332 19 A HA 0.014 4.330 4.320 -0.007 0.000 0.258 19 A C 0.252 177.838 177.584 0.004 0.000 1.087 19 A CA -0.407 51.623 52.037 -0.012 0.000 0.802 19 A CB 1.129 20.109 19.000 -0.034 0.000 1.042 19 A HN -0.424 7.502 8.150 -0.040 0.199 0.489 20 L N 0.077 121.302 121.223 0.004 0.000 2.072 20 L HA -0.164 4.185 4.340 0.015 0.000 0.205 20 L C 2.106 178.985 176.870 0.015 0.000 1.079 20 L CA 3.236 58.083 54.840 0.011 0.000 0.752 20 L CB -1.114 40.949 42.059 0.008 0.000 0.906 20 L HN 0.303 8.532 8.230 -0.002 0.000 0.436 21 c N -2.182 116.426 118.600 0.013 0.000 2.436 21 c HA -0.137 4.444 4.570 0.019 0.000 0.277 21 c C 1.485 175.589 174.090 0.023 0.000 1.241 21 c CA 1.381 57.720 56.329 0.018 0.000 1.721 21 c CB -1.850 40.670 42.510 0.018 0.000 2.043 21 c HN 0.059 8.294 8.230 0.008 0.000 0.472 22 c N 4.047 122.660 118.600 0.023 0.000 2.478 22 c HA 0.152 4.743 4.570 0.035 0.000 0.471 22 c C -0.584 173.533 174.090 0.045 0.000 1.146 22 c CA -1.356 54.992 56.329 0.032 0.000 1.532 22 c CB -2.790 39.737 42.510 0.028 0.000 1.622 22 c HN -0.058 8.182 8.230 0.016 0.000 0.568 23 R N 6.414 126.942 120.500 0.046 0.000 4.138 23 R HA 0.073 4.659 4.340 0.069 -0.205 0.206 23 R C -0.881 175.465 176.300 0.075 0.000 1.667 23 R CA 0.076 56.211 56.100 0.059 0.000 1.481 23 R CB -1.132 29.193 30.300 0.042 0.000 1.388 23 R HN -0.046 8.157 8.270 0.036 0.088 0.776 24 K N 0.000 120.468 120.400 0.114 0.000 2.780 24 K HA 0.000 4.360 4.320 0.067 0.000 0.191 24 K CA 0.000 56.350 56.287 0.105 0.000 0.838 24 K CB 0.000 32.569 32.500 0.116 0.000 1.064 24 K HN 0.000 8.224 8.250 0.124 0.101 0.543