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 2voh_1_B DATA FIRST_RESID 64 DATA SEQUENCE PNSILGQVGR QLALIGDDIN RRYD 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 64 P HA 0.000 nan 4.420 nan 0.000 0.216 64 P C 0.000 177.301 177.300 0.001 0.000 1.155 64 P CA 0.000 63.100 63.100 0.001 0.000 0.800 64 P CB 0.000 31.701 31.700 0.001 0.000 0.726 65 N N 0.245 118.945 118.700 0.001 0.000 2.347 65 N HA 0.464 5.161 4.740 -0.072 0.000 0.253 65 N C -0.156 175.355 175.510 0.001 0.000 1.274 65 N CA -0.225 52.826 53.050 0.001 0.000 0.941 65 N CB 0.277 38.765 38.487 0.001 0.000 1.200 65 N HN 0.570 nan 8.380 nan 0.000 0.514 66 S N -1.277 114.424 115.700 0.001 0.000 2.600 66 S HA 0.465 4.892 4.470 -0.072 0.000 0.300 66 S C 1.146 175.747 174.600 0.001 0.000 1.087 66 S CA -0.968 57.233 58.200 0.001 0.000 0.965 66 S CB 0.892 64.092 63.200 0.001 0.000 1.089 66 S HN 0.417 nan 8.310 nan 0.000 0.496 67 I N 0.954 121.524 120.570 0.001 0.000 2.163 67 I HA -0.139 3.988 4.170 -0.072 0.000 0.243 67 I C 2.209 178.327 176.117 0.002 0.000 1.085 67 I CA 1.512 62.813 61.300 0.001 0.000 1.347 67 I CB -1.258 36.743 38.000 0.001 0.000 1.044 67 I HN 0.685 nan 8.210 nan 0.000 0.408 68 L N 0.245 121.469 121.223 0.001 0.000 2.141 68 L HA -0.081 4.215 4.340 -0.072 0.000 0.209 68 L C 2.672 179.543 176.870 0.002 0.000 1.094 68 L CA 1.151 55.992 54.840 0.001 0.000 0.763 68 L CB -1.136 40.923 42.059 0.001 0.000 0.908 68 L HN 0.278 nan 8.230 nan 0.000 0.437 69 G N -0.300 108.501 108.800 0.001 0.000 2.459 69 G HA2 -0.292 3.625 3.960 -0.072 0.000 0.217 69 G HA3 -0.292 3.625 3.960 -0.072 0.000 0.217 69 G C 1.481 176.382 174.900 0.002 0.000 1.183 69 G CA 0.499 45.600 45.100 0.002 0.000 0.776 69 G HN 0.371 nan 8.290 nan 0.000 0.552 70 Q N -0.315 119.486 119.800 0.002 0.000 2.096 70 Q HA -0.077 4.220 4.340 -0.072 0.000 0.204 70 Q C 2.891 178.893 176.000 0.003 0.000 0.982 70 Q CA 1.422 57.226 55.803 0.002 0.000 0.850 70 Q CB -0.282 28.457 28.738 0.002 0.000 0.901 70 Q HN 0.383 nan 8.270 nan 0.000 0.422 71 V N 0.409 120.325 119.914 0.003 0.000 2.255 71 V HA -0.243 3.834 4.120 -0.072 0.000 0.247 71 V C 2.240 178.336 176.094 0.003 0.000 1.051 71 V CA 2.086 64.388 62.300 0.003 0.000 1.018 71 V CB -1.259 30.566 31.823 0.002 0.000 0.641 71 V HN 0.560 nan 8.190 nan 0.000 0.445 72 G N -0.533 108.269 108.800 0.003 0.000 2.418 72 G HA2 -0.239 3.678 3.960 -0.072 0.000 0.217 72 G HA3 -0.239 3.678 3.960 -0.072 0.000 0.217 72 G C 1.749 176.651 174.900 0.003 0.000 1.158 72 G CA 0.663 45.764 45.100 0.003 0.000 0.771 72 G HN 0.425 nan 8.290 nan 0.000 0.545 73 R N -0.383 120.119 120.500 0.003 0.000 2.115 73 R HA -0.054 4.243 4.340 -0.072 0.000 0.230 73 R C 2.602 178.905 176.300 0.005 0.000 1.111 73 R CA 1.387 57.489 56.100 0.004 0.000 0.976 73 R CB -0.158 30.144 30.300 0.003 0.000 0.870 73 R HN 0.412 nan 8.270 nan 0.000 0.445 74 Q N 1.016 120.819 119.800 0.005 0.000 2.172 74 Q HA -0.032 4.265 4.340 -0.072 0.000 0.200 74 Q C 1.878 177.882 176.000 0.007 0.000 0.964 74 Q CA 1.205 57.012 55.803 0.006 0.000 0.855 74 Q CB -0.074 28.667 28.738 0.005 0.000 0.918 74 Q HN 0.305 nan 8.270 nan 0.000 0.444 75 L N -0.158 121.069 121.223 0.006 0.000 2.046 75 L HA -0.160 4.137 4.340 -0.072 0.000 0.208 75 L C 2.395 179.270 176.870 0.008 0.000 1.077 75 L CA 1.128 55.972 54.840 0.007 0.000 0.747 75 L CB -0.828 41.234 42.059 0.005 0.000 0.896 75 L HN 0.354 nan 8.230 nan 0.000 0.432 76 A N 0.123 122.947 122.820 0.007 0.000 1.902 76 A HA -0.189 4.088 4.320 -0.072 0.000 0.217 76 A C 2.262 179.852 177.584 0.010 0.000 1.181 76 A CA 1.422 53.464 52.037 0.008 0.000 0.623 76 A CB -0.690 18.313 19.000 0.006 0.000 0.818 76 A HN 0.350 nan 8.150 nan 0.000 0.443 77 L N -0.697 120.532 121.223 0.010 0.000 2.012 77 L HA -0.212 4.085 4.340 -0.072 0.000 0.210 77 L C 2.520 179.399 176.870 0.015 0.000 1.073 77 L CA 1.507 56.354 54.840 0.011 0.000 0.748 77 L CB -0.474 41.590 42.059 0.009 0.000 0.891 77 L HN 0.406 nan 8.230 nan 0.000 0.431 78 I N -0.626 119.953 120.570 0.016 0.000 2.252 78 I HA -0.189 3.938 4.170 -0.072 0.000 0.245 78 I C 2.627 178.761 176.117 0.028 0.000 1.102 78 I CA 1.311 62.624 61.300 0.022 0.000 1.385 78 I CB -0.842 37.170 38.000 0.020 0.000 1.064 78 I HN 0.263 nan 8.210 nan 0.000 0.414 79 G N 0.659 109.472 108.800 0.022 0.000 2.446 79 G HA2 -0.260 3.656 3.960 -0.072 0.000 0.217 79 G HA3 -0.260 3.656 3.960 -0.072 0.000 0.217 79 G C 1.228 176.145 174.900 0.029 0.000 1.168 79 G CA 1.126 46.239 45.100 0.023 0.000 0.771 79 G HN 0.287 nan 8.290 nan 0.000 0.551 80 D N 0.245 120.659 120.400 0.024 0.000 2.144 80 D HA -0.055 4.542 4.640 -0.072 0.000 0.200 80 D C 2.053 178.372 176.300 0.032 0.000 0.978 80 D CA 1.128 55.143 54.000 0.025 0.000 0.833 80 D CB -0.299 40.511 40.800 0.017 0.000 0.961 80 D HN 0.285 nan 8.370 nan 0.000 0.470 81 D N 0.189 120.608 120.400 0.032 0.000 2.097 81 D HA -0.123 4.474 4.640 -0.072 0.000 0.195 81 D C 2.030 178.364 176.300 0.057 0.000 0.989 81 D CA 0.600 54.619 54.000 0.033 0.000 0.827 81 D CB -0.045 40.771 40.800 0.025 0.000 0.966 81 D HN -0.015 nan 8.370 nan 0.000 0.456 82 I N 0.686 121.306 120.570 0.083 0.000 2.226 82 I HA -0.228 3.899 4.170 -0.072 0.000 0.245 82 I C 2.151 178.388 176.117 0.199 0.000 1.100 82 I CA 1.067 62.465 61.300 0.164 0.000 1.374 82 I CB -1.355 36.728 38.000 0.138 0.000 1.057 82 I HN 0.157 nan 8.210 nan 0.000 0.413 83 N N 1.076 119.842 118.700 0.110 0.000 2.149 83 N HA -0.244 4.453 4.740 -0.072 0.000 0.188 83 N C 2.017 177.584 175.510 0.095 0.000 1.019 83 N CA 1.491 54.597 53.050 0.093 0.000 0.857 83 N CB -0.148 38.369 38.487 0.049 0.000 0.997 83 N HN 0.245 nan 8.380 nan 0.000 0.426 84 R N 0.154 120.694 120.500 0.068 0.000 2.075 84 R HA 0.073 4.370 4.340 -0.072 0.000 0.226 84 R C 2.306 178.620 176.300 0.022 0.000 1.114 84 R CA 0.714 56.838 56.100 0.039 0.000 0.972 84 R CB -0.154 30.158 30.300 0.021 0.000 0.869 84 R HN 0.141 nan 8.270 nan 0.000 0.437 85 R N -0.553 119.955 120.500 0.014 0.000 2.103 85 R HA -0.172 4.125 4.340 -0.072 0.000 0.242 85 R C 0.203 176.375 176.300 -0.213 0.000 1.142 85 R CA 1.587 57.623 56.100 -0.106 0.000 0.960 85 R CB -0.115 30.111 30.300 -0.122 0.000 0.858 85 R HN 0.254 nan 8.270 nan 0.000 0.439 86 Y N 0.658 120.958 120.300 -0.000 0.000 2.827 86 Y HA 0.263 4.813 4.550 -0.000 0.000 0.373 86 Y C -0.217 175.683 175.900 -0.000 0.000 1.198 86 Y CA -0.487 57.613 58.100 -0.000 0.000 1.589 86 Y CB 0.200 38.660 38.460 -0.000 0.000 1.682 86 Y HN 0.009 nan 8.280 nan 0.000 0.506 87 D N 0.000 120.444 120.400 0.074 0.000 6.856 87 D HA 0.000 4.597 4.640 -0.072 0.000 0.175 87 D CA 0.000 54.032 54.000 0.054 0.000 0.868 87 D CB 0.000 40.823 40.800 0.038 0.000 0.688 87 D HN 0.000 nan 8.370 nan 0.000 0.683