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 2h3t_1_B DATA FIRST_RESID 11 DATA SEQUENCE PVEDLIRFYN DLQQYLNVVT RHRY 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 11 P HA 0.000 4.428 4.420 0.013 0.000 0.216 11 P C 0.000 177.317 177.300 0.029 0.000 1.155 11 P CA 0.000 63.110 63.100 0.016 0.000 0.800 11 P CB 0.000 31.706 31.700 0.010 0.000 0.726 12 V N -0.811 119.121 119.914 0.030 0.000 3.229 12 V HA 0.163 4.311 4.120 0.048 0.000 0.239 12 V C 1.353 177.475 176.094 0.046 0.000 1.390 12 V CA 0.182 62.504 62.300 0.038 0.000 1.231 12 V CB 0.649 32.487 31.823 0.025 0.000 1.025 12 V HN -0.075 8.130 8.190 0.025 0.000 0.461 13 E N 1.930 122.152 120.200 0.038 0.000 2.028 13 E HA -0.237 4.138 4.350 0.043 0.000 0.191 13 E C 1.474 178.110 176.600 0.060 0.000 0.988 13 E CA 3.266 59.691 56.400 0.042 0.000 0.799 13 E CB -0.506 29.212 29.700 0.030 0.000 0.755 13 E HN 0.387 8.765 8.360 0.029 0.000 0.447 14 D N -1.678 118.753 120.400 0.052 0.000 2.218 14 D HA -0.206 4.473 4.640 0.065 0.000 0.204 14 D C 2.324 178.691 176.300 0.111 0.000 0.976 14 D CA 3.025 57.061 54.000 0.060 0.000 0.853 14 D CB -0.450 40.361 40.800 0.018 0.000 0.939 14 D HN 0.154 8.546 8.370 0.036 0.000 0.481 15 L N -0.304 120.989 121.223 0.117 0.000 1.988 15 L HA -0.207 4.265 4.340 0.220 0.000 0.207 15 L C 1.136 178.160 176.870 0.257 0.000 1.071 15 L CA 2.753 57.705 54.840 0.186 0.000 0.744 15 L CB -0.049 42.088 42.059 0.130 0.000 0.893 15 L HN -0.558 7.571 8.230 0.084 0.152 0.433 16 I N -4.664 116.008 120.570 0.170 0.000 2.493 16 I HA -0.461 3.830 4.170 0.203 0.000 0.254 16 I C 1.467 177.690 176.117 0.176 0.000 1.160 16 I CA 3.423 64.817 61.300 0.158 0.000 1.445 16 I CB -0.584 37.457 38.000 0.067 0.000 1.086 16 I HN 0.050 8.331 8.210 0.118 0.000 0.433 17 R N 0.224 120.819 120.500 0.158 0.000 2.148 17 R HA -0.327 4.080 4.340 0.111 0.000 0.227 17 R C 2.126 178.542 176.300 0.194 0.000 1.103 17 R CA 3.451 59.636 56.100 0.141 0.000 0.983 17 R CB -0.142 30.221 30.300 0.106 0.000 0.874 17 R HN 0.187 8.529 8.270 0.139 0.011 0.451 18 F N -0.247 119.742 119.950 0.064 0.000 2.234 18 F HA -0.177 4.354 4.527 0.006 0.000 0.296 18 F C 0.777 176.595 175.800 0.030 0.000 1.089 18 F CA 1.479 59.497 58.000 0.030 0.000 1.343 18 F CB 0.107 39.118 39.000 0.017 0.000 1.040 18 F HN -0.837 7.531 8.300 0.348 0.141 0.498 19 Y N -0.107 120.135 120.300 -0.097 0.000 2.133 19 Y HA -0.491 3.837 4.550 -0.370 0.000 0.287 19 Y C 1.960 177.784 175.900 -0.125 0.000 1.134 19 Y CA 4.090 62.078 58.100 -0.186 0.000 1.133 19 Y CB 0.305 38.729 38.460 -0.059 0.000 0.987 19 Y HN -0.628 7.751 8.280 0.311 0.088 0.502 20 N N -2.101 116.699 118.700 0.167 0.000 2.205 20 N HA -0.391 4.421 4.740 0.120 0.000 0.186 20 N C 2.156 177.693 175.510 0.046 0.000 1.015 20 N CA 3.310 56.421 53.050 0.102 0.000 0.862 20 N CB -0.469 38.068 38.487 0.082 0.000 0.986 20 N HN 0.156 8.654 8.380 0.197 0.000 0.429 21 D N -1.586 118.823 120.400 0.015 0.000 2.264 21 D HA -0.182 4.468 4.640 0.015 0.000 0.208 21 D C 1.110 177.382 176.300 -0.046 0.000 0.966 21 D CA 2.323 56.319 54.000 -0.006 0.000 0.864 21 D CB 0.310 41.116 40.800 0.011 0.000 0.933 21 D HN -0.644 7.745 8.370 0.031 0.000 0.499 22 L N -2.983 118.176 121.223 -0.106 0.000 2.609 22 L HA 0.218 4.522 4.340 -0.061 0.000 0.230 22 L C 0.979 177.843 176.870 -0.010 0.000 1.087 22 L CA 0.529 55.304 54.840 -0.107 0.000 0.874 22 L CB 0.944 42.844 42.059 -0.264 0.000 1.114 22 L HN -0.730 7.275 8.230 -0.140 0.140 0.488 23 Q N 0.166 119.975 119.800 0.014 0.000 2.096 23 Q HA -0.376 4.009 4.340 0.076 0.000 0.204 23 Q C 2.617 178.660 176.000 0.072 0.000 0.982 23 Q CA 3.161 59.007 55.803 0.073 0.000 0.850 23 Q CB -0.296 28.511 28.738 0.115 0.000 0.901 23 Q HN -0.052 8.126 8.270 -0.002 0.091 0.422 24 Q N -0.420 119.423 119.800 0.072 0.000 2.061 24 Q HA -0.329 4.044 4.340 0.056 0.000 0.204 24 Q C 1.686 177.744 176.000 0.096 0.000 0.984 24 Q CA 3.115 58.962 55.803 0.074 0.000 0.846 24 Q CB -0.891 27.889 28.738 0.070 0.000 0.902 24 Q HN -0.482 7.818 8.270 0.061 0.006 0.421 25 Y N -1.205 119.075 120.300 -0.034 0.000 2.574 25 Y HA -0.251 4.263 4.550 -0.060 0.000 0.294 25 Y C -0.130 175.751 175.900 -0.033 0.000 1.142 25 Y CA 2.158 60.227 58.100 -0.052 0.000 1.314 25 Y CB 0.039 38.456 38.460 -0.071 0.000 0.991 25 Y HN -0.011 8.317 8.280 0.204 0.074 0.555 26 L N -4.282 116.979 121.223 0.063 0.000 2.693 26 L HA 0.288 4.630 4.340 0.003 0.000 0.235 26 L C -0.084 176.802 176.870 0.027 0.000 1.127 26 L CA -0.053 54.809 54.840 0.036 0.000 0.914 26 L CB 0.942 43.039 42.059 0.062 0.000 1.193 26 L HN -0.384 7.704 8.230 0.090 0.196 0.502 27 N N -0.693 118.021 118.700 0.024 0.000 2.503 27 N HA 0.197 4.953 4.740 0.028 0.000 0.210 27 N C 0.742 176.266 175.510 0.023 0.000 1.077 27 N CA 1.829 54.895 53.050 0.027 0.000 0.855 27 N CB 2.351 40.858 38.487 0.034 0.000 1.323 27 N HN -0.377 7.892 8.380 0.027 0.128 0.452 28 V N -0.944 118.979 119.914 0.014 0.000 2.825 28 V HA -0.114 4.038 4.120 0.053 0.000 0.246 28 V C 0.830 176.933 176.094 0.016 0.000 1.068 28 V CA 2.711 65.027 62.300 0.027 0.000 1.088 28 V CB 0.292 32.128 31.823 0.022 0.000 0.733 28 V HN 0.276 8.360 8.190 0.010 0.113 0.468 29 V N -3.086 116.758 119.914 -0.117 0.000 2.599 29 V HA -0.179 3.818 4.120 -0.205 0.000 0.245 29 V C 1.823 177.897 176.094 -0.033 0.000 1.046 29 V CA 3.182 65.341 62.300 -0.235 0.000 1.065 29 V CB 0.471 31.882 31.823 -0.687 0.000 0.703 29 V HN -0.700 7.400 8.190 -0.150 0.000 0.464 30 T N -2.867 111.694 114.554 0.011 0.000 2.977 30 T HA -0.268 4.164 4.350 0.186 0.030 0.271 30 T C 1.594 176.350 174.700 0.094 0.000 1.105 30 T CA 3.099 65.258 62.100 0.097 0.000 1.116 30 T CB -0.741 68.165 68.868 0.063 0.000 0.878 30 T HN 0.035 8.251 8.240 -0.041 0.000 0.509 31 R N 0.109 120.662 120.500 0.088 0.000 2.241 31 R HA -0.204 4.134 4.340 -0.003 0.000 0.224 31 R C 0.930 177.192 176.300 -0.063 0.000 1.101 31 R CA 1.502 57.617 56.100 0.026 0.000 0.995 31 R CB -0.474 29.842 30.300 0.026 0.000 0.870 31 R HN -0.214 7.981 8.270 0.083 0.125 0.463 32 H N 0.177 119.255 119.070 0.013 0.000 2.533 32 H HA 0.202 4.769 4.556 0.019 0.000 0.281 32 H C -1.552 173.819 175.328 0.071 0.000 1.238 32 H CA -0.622 55.444 56.048 0.030 0.000 1.024 32 H CB -0.946 28.822 29.762 0.010 0.000 1.604 32 H HN -0.434 7.835 8.280 0.282 0.180 0.531 33 R N -5.102 115.456 120.500 0.097 0.000 3.722 33 R HA -0.456 3.901 4.340 0.029 0.000 0.284 33 R C -0.506 175.833 176.300 0.066 0.000 1.165 33 R CA 1.143 57.277 56.100 0.057 0.000 0.779 33 R CB -2.825 27.489 30.300 0.024 0.000 1.179 33 R HN -0.180 8.031 8.270 0.036 0.081 0.491 34 Y N 0.000 120.301 120.300 0.001 0.000 2.660 34 Y HA 0.000 4.540 4.550 -0.017 0.000 0.201 34 Y CA 0.000 58.087 58.100 -0.022 0.000 1.940 34 Y CB 0.000 38.425 38.460 -0.058 0.000 1.050 34 Y HN 0.000 8.284 8.280 0.243 0.141 0.758