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 2zp6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCASV cSLYQLENYC N 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.951 174.900 0.085 0.000 0.946 1 G CA 0.000 45.160 45.100 0.100 0.000 0.502 2 I N 0.881 121.480 120.570 0.048 0.000 2.585 2 I HA 0.104 4.273 4.170 -0.003 0.000 0.254 2 I C 2.813 178.887 176.117 -0.070 0.000 1.129 2 I CA 0.904 62.212 61.300 0.012 0.000 1.455 2 I CB 0.231 38.216 38.000 -0.026 0.000 1.111 2 I HN 0.220 nan 8.210 nan 0.000 0.433 3 V N 0.727 120.555 119.914 -0.143 0.000 2.324 3 V HA -0.324 3.794 4.120 -0.003 0.000 0.250 3 V C 2.436 178.500 176.094 -0.049 0.000 1.060 3 V CA 1.995 64.233 62.300 -0.105 0.000 1.042 3 V CB -0.938 30.817 31.823 -0.113 0.000 0.650 3 V HN 0.389 nan 8.190 nan 0.000 0.450 4 E N 0.222 120.404 120.200 -0.029 0.000 2.007 4 E HA -0.236 4.112 4.350 -0.003 0.000 0.194 4 E C 2.253 178.852 176.600 -0.001 0.000 0.999 4 E CA 1.770 58.164 56.400 -0.009 0.000 0.811 4 E CB -0.639 29.062 29.700 0.002 0.000 0.762 4 E HN 0.749 nan 8.360 nan 0.000 0.450 5 Q N 0.138 119.945 119.800 0.011 0.000 2.061 5 Q HA -0.178 4.161 4.340 -0.003 0.000 0.204 5 Q C 2.077 178.085 176.000 0.014 0.000 0.984 5 Q CA 2.081 57.895 55.803 0.018 0.000 0.846 5 Q CB -0.421 28.337 28.738 0.035 0.000 0.902 5 Q HN 0.336 nan 8.270 nan 0.000 0.421 6 c N -0.178 118.427 118.600 0.009 0.000 2.409 6 c HA -0.132 4.437 4.570 -0.003 0.000 0.284 6 c C 2.857 176.946 174.090 -0.002 0.000 1.354 6 c CA 0.763 57.095 56.329 0.005 0.000 1.787 6 c CB -1.327 41.178 42.510 -0.008 0.000 1.900 6 c HN 0.779 nan 8.230 nan 0.000 0.520 7 C N -0.460 118.836 119.300 -0.006 0.000 2.469 7 C HA 0.404 4.863 4.460 -0.003 0.000 0.309 7 C C 2.975 177.964 174.990 -0.002 0.000 1.385 7 C CA 0.841 59.855 59.018 -0.007 0.000 1.890 7 C CB -1.250 26.482 27.740 -0.013 0.000 2.245 7 C HN 0.553 nan 8.230 nan 0.000 0.530 8 A N -0.441 122.379 122.820 -0.000 0.000 1.897 8 A HA 0.058 4.377 4.320 -0.003 0.000 0.215 8 A C 2.103 179.690 177.584 0.006 0.000 1.181 8 A CA 2.215 54.253 52.037 0.002 0.000 0.620 8 A CB -0.694 18.307 19.000 0.003 0.000 0.821 8 A HN 0.576 nan 8.150 nan 0.000 0.443 9 S N -2.204 113.501 115.700 0.009 0.000 3.976 9 S HA 0.556 5.024 4.470 -0.003 0.000 0.189 9 S C -0.073 174.534 174.600 0.013 0.000 0.917 9 S CA 0.636 58.842 58.200 0.011 0.000 1.552 9 S CB 0.252 63.461 63.200 0.015 0.000 0.676 9 S HN 1.288 nan 8.310 nan 0.000 0.738 10 V N 0.202 120.127 119.914 0.018 0.000 3.048 10 V HA 0.801 4.920 4.120 -0.003 0.000 0.303 10 V C -0.651 175.461 176.094 0.031 0.000 1.214 10 V CA -0.999 61.313 62.300 0.021 0.000 0.984 10 V CB 0.522 32.358 31.823 0.020 0.000 1.054 10 V HN 1.156 nan 8.190 nan 0.000 0.430 11 c N 1.295 119.916 118.600 0.036 0.000 3.044 11 c HA 1.029 5.598 4.570 -0.003 0.000 0.315 11 c C 0.264 174.390 174.090 0.060 0.000 1.320 11 c CA 0.036 56.396 56.329 0.052 0.000 1.582 11 c CB 1.189 43.735 42.510 0.059 0.000 2.039 11 c HN 1.821 nan 8.230 nan 0.000 0.466 12 S N 0.356 116.106 115.700 0.084 0.000 2.568 12 S HA 0.585 5.054 4.470 -0.003 0.000 0.302 12 S C 0.531 175.193 174.600 0.103 0.000 1.082 12 S CA -0.832 57.434 58.200 0.109 0.000 1.009 12 S CB 1.007 64.305 63.200 0.165 0.000 1.069 12 S HN 0.815 nan 8.310 nan 0.000 0.500 13 L N 0.259 121.515 121.223 0.056 0.000 2.079 13 L HA -0.144 4.195 4.340 -0.003 0.000 0.210 13 L C 2.018 178.856 176.870 -0.053 0.000 1.081 13 L CA 1.585 56.402 54.840 -0.039 0.000 0.752 13 L CB -0.816 41.160 42.059 -0.140 0.000 0.896 13 L HN 0.766 nan 8.230 nan 0.000 0.433 14 Y N 0.000 120.313 120.300 0.022 0.000 2.256 14 Y HA -0.272 4.277 4.550 -0.002 0.000 0.288 14 Y C 2.748 178.658 175.900 0.017 0.000 1.155 14 Y CA 1.177 59.286 58.100 0.015 0.000 1.203 14 Y CB -0.431 38.034 38.460 0.008 0.000 0.980 14 Y HN 0.241 nan 8.280 nan 0.000 0.530 15 Q N -0.323 119.584 119.800 0.178 0.000 2.172 15 Q HA -0.091 4.247 4.340 -0.003 0.000 0.200 15 Q C 2.012 178.095 176.000 0.137 0.000 0.964 15 Q CA 0.947 56.824 55.803 0.123 0.000 0.855 15 Q CB -0.136 28.674 28.738 0.119 0.000 0.918 15 Q HN 0.512 nan 8.270 nan 0.000 0.444 16 L N 0.513 121.818 121.223 0.137 0.000 2.376 16 L HA -0.108 4.230 4.340 -0.003 0.000 0.219 16 L C 1.862 178.809 176.870 0.128 0.000 1.133 16 L CA 0.686 55.631 54.840 0.175 0.000 0.816 16 L CB -0.118 42.000 42.059 0.098 0.000 0.933 16 L HN 0.193 nan 8.230 nan 0.000 0.449 17 E N 0.098 120.335 120.200 0.062 0.000 2.409 17 E HA -0.167 4.182 4.350 -0.003 0.000 0.198 17 E C 1.425 178.025 176.600 0.001 0.000 1.024 17 E CA 0.344 56.761 56.400 0.028 0.000 0.861 17 E CB 0.044 29.758 29.700 0.023 0.000 0.788 17 E HN 0.488 nan 8.360 nan 0.000 0.521 18 N N -0.137 118.534 118.700 -0.047 0.000 2.270 18 N HA -0.110 4.629 4.740 -0.003 0.000 0.181 18 N C 0.883 176.204 175.510 -0.315 0.000 1.016 18 N CA 0.890 53.811 53.050 -0.215 0.000 0.870 18 N CB -0.079 38.198 38.487 -0.350 0.000 0.979 18 N HN 0.276 nan 8.380 nan 0.000 0.431 19 Y N 0.211 120.516 120.300 0.008 0.000 2.529 19 Y HA 0.148 4.698 4.550 -0.001 0.000 0.290 19 Y C 0.866 176.767 175.900 0.001 0.000 1.177 19 Y CA -0.578 57.524 58.100 0.004 0.000 1.305 19 Y CB -0.276 38.186 38.460 0.003 0.000 1.047 19 Y HN -0.079 nan 8.280 nan 0.000 0.522 20 C N 1.240 120.589 119.300 0.082 0.000 2.534 20 C HA 0.132 4.591 4.460 -0.003 0.000 0.385 20 C C 1.090 176.098 174.990 0.030 0.000 1.264 20 C CA -1.314 57.736 59.018 0.053 0.000 2.342 20 C CB -0.025 27.733 27.740 0.030 0.000 2.564 20 C HN 0.401 nan 8.230 nan 0.000 0.603 21 N N 0.000 118.717 118.700 0.028 0.000 1.763 21 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 21 N CA 0.000 53.060 53.050 0.016 0.000 0.885 21 N CB 0.000 38.497 38.487 0.016 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667