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 2bpt_1_B DATA FIRST_RESID 974 DATA SEQUENCE NSSFTPSTVP NINFSXXXXX XXXXATNXLR PSDIFGANA 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 974 N HA 0.000 nan 4.740 nan 0.000 0.220 974 N C 0.000 175.523 175.510 0.022 0.000 1.280 974 N CA 0.000 53.058 53.050 0.014 0.000 0.885 974 N CB 0.000 38.492 38.487 0.008 0.000 1.341 975 S N 0.270 115.986 115.700 0.025 0.000 3.483 975 S HA 0.598 5.068 4.470 0.000 0.000 0.274 975 S C -0.051 174.577 174.600 0.047 0.000 1.289 975 S CA -0.279 57.941 58.200 0.035 0.000 0.938 975 S CB 0.279 63.495 63.200 0.027 0.000 1.453 975 S HN 0.377 nan 8.310 nan 0.000 0.494 976 S N 2.431 118.168 115.700 0.063 0.000 2.570 976 S HA 0.577 5.048 4.470 0.000 0.000 0.270 976 S C -1.194 173.490 174.600 0.140 0.000 1.149 976 S CA -0.797 57.456 58.200 0.088 0.000 0.837 976 S CB 0.889 64.122 63.200 0.056 0.000 1.124 976 S HN 0.585 nan 8.310 nan 0.000 0.465 977 F N 3.528 123.480 119.950 0.004 0.000 2.490 977 F HA 0.419 4.946 4.527 0.000 0.000 0.357 977 F C 0.385 176.190 175.800 0.007 0.000 1.166 977 F CA 0.140 58.143 58.000 0.005 0.000 1.116 977 F CB 0.070 39.073 39.000 0.004 0.000 1.171 977 F HN 0.475 nan 8.300 nan 0.000 0.576 978 T N 7.674 122.015 114.554 -0.355 0.000 3.390 978 T HA 0.257 4.607 4.350 0.000 0.000 0.351 978 T C -2.276 172.149 174.700 -0.457 0.000 1.759 978 T CA -0.900 60.989 62.100 -0.352 0.000 1.561 978 T CB 0.009 68.797 68.868 -0.133 0.000 1.011 978 T HN 0.389 nan 8.240 nan 0.000 0.689 979 P HA 0.414 nan 4.420 nan 0.000 0.277 979 P C -0.278 176.893 177.300 -0.215 0.000 1.240 979 P CA -0.408 62.404 63.100 -0.480 0.000 0.798 979 P CB 1.255 32.616 31.700 -0.566 0.000 0.979 980 S N -0.293 115.348 115.700 -0.099 0.000 2.585 980 S HA 0.264 4.734 4.470 0.000 0.000 0.277 980 S C 1.320 175.901 174.600 -0.032 0.000 1.241 980 S CA -0.040 58.127 58.200 -0.054 0.000 1.041 980 S CB 0.295 63.482 63.200 -0.022 0.000 0.987 980 S HN 0.606 nan 8.310 nan 0.000 0.512 981 T N 0.768 115.305 114.554 -0.028 0.000 3.113 981 T HA 0.147 4.498 4.350 0.000 0.000 0.256 981 T C 0.284 174.981 174.700 -0.006 0.000 1.131 981 T CA 0.125 62.216 62.100 -0.014 0.000 1.074 981 T CB -0.288 68.571 68.868 -0.016 0.000 0.944 981 T HN 0.310 nan 8.240 nan 0.000 0.516 982 V N 4.487 124.397 119.914 -0.007 0.000 2.294 982 V HA 0.386 4.506 4.120 0.000 0.000 0.272 982 V C -2.158 173.934 176.094 -0.003 0.000 1.027 982 V CA -2.142 60.154 62.300 -0.007 0.000 0.823 982 V CB 0.673 32.489 31.823 -0.011 0.000 1.030 982 V HN 0.354 nan 8.190 nan 0.000 0.457 983 P HA 0.283 nan 4.420 nan 0.000 0.276 983 P C -0.769 176.508 177.300 -0.039 0.000 1.230 983 P CA -0.178 62.922 63.100 -0.000 0.000 0.776 983 P CB 0.925 32.629 31.700 0.007 0.000 0.888 984 N N 2.913 121.570 118.700 -0.072 0.000 2.577 984 N HA 0.132 4.872 4.740 0.000 0.000 0.275 984 N C 0.648 175.932 175.510 -0.378 0.000 1.091 984 N CA -0.657 52.300 53.050 -0.155 0.000 0.843 984 N CB 0.606 39.029 38.487 -0.107 0.000 1.295 984 N HN 0.404 nan 8.380 nan 0.000 0.530 985 I N -0.079 120.221 120.570 -0.450 0.000 3.428 985 I HA 0.136 4.306 4.170 0.000 0.000 0.286 985 I C 0.447 175.997 176.117 -0.945 0.000 1.287 985 I CA 0.262 61.033 61.300 -0.882 0.000 1.396 985 I CB -0.099 37.667 38.000 -0.389 0.000 1.062 985 I HN 0.402 nan 8.210 nan 0.000 0.471 986 N N 1.773 120.167 118.700 -0.510 0.000 3.027 986 N HA 0.006 4.747 4.740 0.000 0.000 0.309 986 N C 0.467 175.838 175.510 -0.232 0.000 1.222 986 N CA -0.236 52.638 53.050 -0.294 0.000 1.187 986 N CB 0.054 38.450 38.487 -0.151 0.000 1.458 986 N HN 0.235 nan 8.380 nan 0.000 0.535 987 F N 0.360 120.312 119.950 0.004 0.000 2.216 987 F HA -0.119 4.408 4.527 0.000 0.000 0.300 987 F C 2.128 177.927 175.800 -0.002 0.000 1.085 987 F CA 0.319 58.322 58.000 0.005 0.000 1.326 987 F CB -0.814 38.192 39.000 0.011 0.000 1.027 987 F HN 0.216 nan 8.300 nan 0.000 0.497 999 T N 2.768 117.312 114.554 -0.017 0.000 2.845 999 T HA 0.502 4.852 4.350 0.000 0.000 0.288 999 T C 0.333 175.026 174.700 -0.012 0.000 0.980 999 T CA -0.593 61.497 62.100 -0.016 0.000 1.071 999 T CB 0.566 69.422 68.868 -0.020 0.000 0.941 999 T HN 0.617 nan 8.240 nan 0.000 0.487 1003 R N 2.436 122.928 120.500 -0.012 0.000 2.486 1003 R HA 0.414 4.754 4.340 0.000 0.000 0.286 1003 R C -1.762 174.538 176.300 -0.000 0.000 0.999 1003 R CA -1.675 54.430 56.100 0.007 0.000 0.993 1003 R CB 1.109 31.418 30.300 0.014 0.000 1.084 1003 R HN 0.247 nan 8.270 nan 0.000 0.487 1004 P HA -0.214 nan 4.420 nan 0.000 0.216 1004 P C 0.920 178.297 177.300 0.129 0.000 1.153 1004 P CA 1.500 64.688 63.100 0.146 0.000 0.858 1004 P CB 0.149 32.028 31.700 0.298 0.000 0.789 1005 S N -1.026 114.736 115.700 0.103 0.000 2.442 1005 S HA -0.151 4.320 4.470 0.000 0.000 0.236 1005 S C 1.396 176.013 174.600 0.028 0.000 1.007 1005 S CA 1.316 59.562 58.200 0.077 0.000 0.965 1005 S CB -1.098 62.136 63.200 0.057 0.000 0.773 1005 S HN 0.148 nan 8.310 nan 0.000 0.504 1006 D N 0.827 121.222 120.400 -0.008 0.000 2.347 1006 D HA 0.159 4.799 4.640 0.000 0.000 0.213 1006 D C 1.475 177.725 176.300 -0.085 0.000 0.985 1006 D CA 0.401 54.380 54.000 -0.036 0.000 0.879 1006 D CB 0.059 40.837 40.800 -0.036 0.000 0.919 1006 D HN 0.388 nan 8.370 nan 0.000 0.526 1007 I N -0.453 120.021 120.570 -0.160 0.000 3.196 1007 I HA 0.045 4.215 4.170 0.000 0.000 0.248 1007 I C 0.473 176.420 176.117 -0.282 0.000 1.105 1007 I CA 0.199 61.300 61.300 -0.331 0.000 1.482 1007 I CB -0.831 36.765 38.000 -0.672 0.000 1.400 1007 I HN -0.213 nan 8.210 nan 0.000 0.464 1008 F N 1.802 121.758 119.950 0.010 0.000 2.438 1008 F HA 0.469 4.996 4.527 0.000 0.000 0.356 1008 F C 1.580 177.384 175.800 0.006 0.000 1.099 1008 F CA 0.255 58.259 58.000 0.008 0.000 1.185 1008 F CB 0.242 39.247 39.000 0.007 0.000 1.115 1008 F HN 0.404 nan 8.300 nan 0.000 0.526 1009 G N 2.009 110.909 108.800 0.167 0.000 2.196 1009 G HA2 -0.327 3.633 3.960 0.000 0.000 0.268 1009 G HA3 -0.327 3.633 3.960 0.000 0.000 0.268 1009 G C 0.982 175.913 174.900 0.051 0.000 0.975 1009 G CA 0.511 45.666 45.100 0.093 0.000 0.648 1009 G HN 1.052 nan 8.290 nan 0.000 0.538 1010 A N -0.184 122.654 122.820 0.030 0.000 2.308 1010 A HA 0.498 4.818 4.320 0.000 0.000 0.217 1010 A C 1.152 178.733 177.584 -0.005 0.000 1.216 1010 A CA 1.231 53.272 52.037 0.007 0.000 0.864 1010 A CB -0.376 18.618 19.000 -0.010 0.000 0.902 1010 A HN 1.148 nan 8.150 nan 0.000 0.499 1011 N N -0.721 117.976 118.700 -0.004 0.000 2.712 1011 N HA -0.216 4.525 4.740 0.000 0.000 0.263 1011 N C 0.341 175.844 175.510 -0.012 0.000 0.954 1011 N CA -0.042 53.005 53.050 -0.006 0.000 0.812 1011 N CB -0.452 38.038 38.487 0.004 0.000 0.912 1011 N HN 0.672 nan 8.380 nan 0.000 0.551 1012 A N 0.000 122.806 122.820 -0.024 0.000 2.254 1012 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1012 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1012 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 1012 A HN 0.000 nan 8.150 nan 0.000 0.486