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 2odd_1_B DATA FIRST_RESID 1101 DATA SEQUENCE TISNPPPLIS SAK 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 1101 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1101 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1101 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1101 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 1102 I N 0.683 121.253 120.570 -0.000 0.000 3.074 1102 I HA 0.227 4.397 4.170 -0.000 0.000 0.310 1102 I C 0.115 176.232 176.117 -0.000 0.000 1.153 1102 I CA -1.052 60.248 61.300 -0.000 0.000 0.993 1102 I CB 1.814 39.814 38.000 -0.000 0.000 1.237 1102 I HN -0.262 7.948 8.210 -0.000 0.000 0.443 1103 S N 1.770 117.470 115.700 -0.000 0.000 2.680 1103 S HA -0.041 4.429 4.470 -0.000 0.000 0.249 1103 S C -0.721 173.879 174.600 -0.000 0.000 1.358 1103 S CA 0.313 58.513 58.200 -0.000 0.000 0.963 1103 S CB 0.612 63.812 63.200 -0.000 0.000 0.984 1103 S HN -0.130 8.180 8.310 -0.000 0.000 0.584 1104 N N 1.629 120.329 118.700 -0.000 0.000 2.457 1104 N HA 0.332 5.072 4.740 -0.000 0.000 0.250 1104 N C -2.033 173.477 175.510 -0.000 0.000 0.982 1104 N CA -1.814 51.236 53.050 -0.000 0.000 0.941 1104 N CB 0.254 38.742 38.487 -0.000 0.000 1.120 1104 N HN 0.115 8.495 8.380 -0.000 0.000 0.505 1105 P HA 0.210 4.630 4.420 -0.000 0.000 0.272 1105 P C -1.970 175.330 177.300 -0.000 0.000 1.230 1105 P CA -1.177 61.923 63.100 -0.000 0.000 0.788 1105 P CB -0.487 31.212 31.700 -0.000 0.000 0.949 1106 P HA 0.074 4.494 4.420 -0.000 0.000 0.271 1106 P C -1.903 175.397 177.300 -0.000 0.000 1.233 1106 P CA -0.716 62.384 63.100 -0.000 0.000 0.795 1106 P CB -0.905 30.795 31.700 -0.000 0.000 0.936 1107 P HA 0.011 4.431 4.420 -0.000 0.000 0.274 1107 P C -1.567 175.733 177.300 -0.000 0.000 1.237 1107 P CA 0.029 63.129 63.100 -0.000 0.000 0.793 1107 P CB 0.830 32.530 31.700 -0.000 0.000 0.977 1108 L N 0.503 121.726 121.223 -0.000 0.000 2.343 1108 L HA 0.287 4.627 4.340 -0.000 0.000 0.275 1108 L C 0.149 177.019 176.870 -0.000 0.000 1.056 1108 L CA -0.530 54.310 54.840 -0.000 0.000 0.804 1108 L CB 0.964 43.023 42.059 -0.000 0.000 1.203 1108 L HN -0.110 8.120 8.230 -0.000 0.000 0.440 1109 I N 0.608 121.178 120.570 -0.000 0.000 2.362 1109 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 1109 I C -0.470 175.647 176.117 -0.000 0.000 0.994 1109 I CA -0.590 60.711 61.300 -0.000 0.000 1.158 1109 I CB 0.626 38.626 38.000 -0.000 0.000 1.315 1109 I HN 0.010 8.220 8.210 -0.000 0.000 0.451 1110 S N 6.935 122.635 115.700 -0.000 0.000 2.475 1110 S HA 0.187 4.657 4.470 -0.000 0.000 0.281 1110 S C -0.053 174.547 174.600 -0.000 0.000 1.198 1110 S CA -0.385 57.815 58.200 -0.000 0.000 1.063 1110 S CB 0.656 63.856 63.200 -0.000 0.000 0.972 1110 S HN 0.176 8.486 8.310 -0.000 0.000 0.486 1111 S N 4.219 119.919 115.700 -0.000 0.000 2.537 1111 S HA 0.196 4.666 4.470 -0.000 0.000 0.301 1111 S C -1.412 173.188 174.600 -0.000 0.000 1.092 1111 S CA 0.245 58.445 58.200 -0.000 0.000 1.048 1111 S CB 0.699 63.899 63.200 -0.000 0.000 1.053 1111 S HN 0.345 8.655 8.310 -0.000 0.000 0.501 1112 A N 4.031 126.851 122.820 -0.000 0.000 2.572 1112 A HA 0.087 4.407 4.320 -0.000 0.000 0.303 1112 A C -1.617 175.967 177.584 -0.000 0.000 1.059 1112 A CA 0.084 52.121 52.037 -0.000 0.000 0.788 1112 A CB 0.872 19.872 19.000 -0.000 0.000 1.282 1112 A HN 0.139 8.289 8.150 -0.000 0.000 0.397 1113 K N 0.000 120.400 120.400 -0.000 0.000 0.000 1113 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 1113 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 1113 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 1113 K HN 0.000 8.250 8.250 -0.000 0.000 0.000