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 3kmz_1_C DATA FIRST_RESID 2047 DATA SEQUENCE RLITLADHIX QIITQDFAR 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 2047 R HA 0.000 nan 4.340 nan 0.000 0.208 2047 R C 0.000 176.278 176.300 -0.037 0.000 0.893 2047 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 2047 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 2048 L N 2.816 124.022 121.223 -0.028 0.000 2.325 2048 L HA 0.755 5.094 4.340 -0.001 0.000 0.278 2048 L C -0.226 176.629 176.870 -0.024 0.000 1.023 2048 L CA -1.081 53.742 54.840 -0.028 0.000 0.811 2048 L CB 1.826 43.875 42.059 -0.017 0.000 1.249 2048 L HN 0.648 nan 8.230 nan 0.000 0.431 2049 I N 0.974 121.527 120.570 -0.028 0.000 2.842 2049 I HA 0.268 4.437 4.170 -0.001 0.000 0.297 2049 I C -0.044 176.075 176.117 0.004 0.000 1.380 2049 I CA -0.259 61.036 61.300 -0.009 0.000 1.018 2049 I CB 2.697 40.691 38.000 -0.011 0.000 1.311 2049 I HN 0.748 nan 8.210 nan 0.000 0.439 2050 T N 3.546 118.113 114.554 0.022 0.000 2.898 2050 T HA 0.124 4.473 4.350 -0.001 0.000 0.301 2050 T C 0.935 175.668 174.700 0.054 0.000 1.049 2050 T CA -0.422 61.694 62.100 0.028 0.000 1.095 2050 T CB 1.245 70.128 68.868 0.025 0.000 0.976 2050 T HN 0.590 nan 8.240 nan 0.000 0.539 2051 L N 2.646 123.900 121.223 0.052 0.000 2.046 2051 L HA 0.108 4.448 4.340 -0.001 0.000 0.208 2051 L C 2.720 179.641 176.870 0.086 0.000 1.077 2051 L CA 2.308 57.198 54.840 0.083 0.000 0.747 2051 L CB -1.593 40.501 42.059 0.059 0.000 0.896 2051 L HN 0.947 nan 8.230 nan 0.000 0.432 2052 A N -0.585 122.266 122.820 0.053 0.000 1.892 2052 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 2052 A C 2.019 179.628 177.584 0.042 0.000 1.188 2052 A CA 2.120 54.180 52.037 0.038 0.000 0.631 2052 A CB -0.953 18.061 19.000 0.024 0.000 0.822 2052 A HN 0.546 nan 8.150 nan 0.000 0.447 2053 D N -1.754 118.680 120.400 0.055 0.000 2.144 2053 D HA -0.117 4.523 4.640 -0.001 0.000 0.200 2053 D C 1.777 178.133 176.300 0.093 0.000 0.978 2053 D CA 1.632 55.667 54.000 0.059 0.000 0.833 2053 D CB -0.504 40.329 40.800 0.054 0.000 0.961 2053 D HN 0.673 nan 8.370 nan 0.000 0.470 2054 H N 0.467 119.543 119.070 0.010 0.000 2.293 2054 H HA -0.057 4.498 4.556 -0.001 0.000 0.300 2054 H C 0.891 176.228 175.328 0.016 0.000 1.082 2054 H CA 0.683 56.738 56.048 0.011 0.000 1.308 2054 H CB -0.214 29.554 29.762 0.010 0.000 1.375 2054 H HN -0.073 nan 8.280 nan 0.000 0.495 2058 I N 1.609 122.104 120.570 -0.126 0.000 2.163 2058 I HA -0.267 3.903 4.170 -0.001 0.000 0.243 2058 I C 2.171 178.275 176.117 -0.022 0.000 1.085 2058 I CA 1.616 62.849 61.300 -0.111 0.000 1.347 2058 I CB -0.168 37.711 38.000 -0.202 0.000 1.044 2058 I HN 0.195 nan 8.210 nan 0.000 0.408 2059 I N 0.094 120.671 120.570 0.010 0.000 2.202 2059 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 2059 I C 2.553 178.791 176.117 0.202 0.000 1.091 2059 I CA 1.526 62.894 61.300 0.115 0.000 1.368 2059 I CB -0.663 37.401 38.000 0.107 0.000 1.058 2059 I HN 0.209 nan 8.210 nan 0.000 0.410 2060 T N -0.174 114.445 114.554 0.110 0.000 2.720 2060 T HA -0.272 4.078 4.350 -0.001 0.000 0.268 2060 T C 1.834 176.607 174.700 0.121 0.000 1.037 2060 T CA 1.610 63.773 62.100 0.106 0.000 1.144 2060 T CB -0.283 68.610 68.868 0.042 0.000 0.864 2060 T HN 0.239 nan 8.240 nan 0.000 0.444 2061 Q N 1.325 121.168 119.800 0.072 0.000 2.170 2061 Q HA -0.106 4.234 4.340 -0.001 0.000 0.203 2061 Q C 1.774 177.799 176.000 0.042 0.000 0.976 2061 Q CA 1.693 57.525 55.803 0.048 0.000 0.858 2061 Q CB -0.630 28.122 28.738 0.022 0.000 0.907 2061 Q HN 0.512 nan 8.270 nan 0.000 0.433 2062 D N -1.441 118.982 120.400 0.038 0.000 2.178 2062 D HA -0.112 4.528 4.640 -0.001 0.000 0.202 2062 D C 0.755 176.974 176.300 -0.134 0.000 0.974 2062 D CA 0.818 54.782 54.000 -0.060 0.000 0.841 2062 D CB -0.055 40.679 40.800 -0.109 0.000 0.953 2062 D HN 0.336 nan 8.370 nan 0.000 0.478 2063 F N 0.571 120.513 119.950 -0.013 0.000 2.789 2063 F HA 0.349 4.877 4.527 0.000 0.000 0.300 2063 F C 1.230 177.026 175.800 -0.008 0.000 1.132 2063 F CA -0.046 57.948 58.000 -0.010 0.000 1.404 2063 F CB -0.167 38.827 39.000 -0.010 0.000 1.114 2063 F HN -0.118 nan 8.300 nan 0.000 0.584 2064 A N 1.267 124.165 122.820 0.129 0.000 2.511 2064 A HA 0.282 4.602 4.320 -0.001 0.000 0.242 2064 A C 0.706 178.318 177.584 0.047 0.000 1.069 2064 A CA -0.216 51.868 52.037 0.078 0.000 0.763 2064 A CB 0.255 19.286 19.000 0.051 0.000 1.001 2064 A HN 0.239 nan 8.150 nan 0.000 0.498 2065 R N 0.000 120.526 120.500 0.043 0.000 2.786 2065 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 2065 R CA 0.000 56.117 56.100 0.028 0.000 0.921 2065 R CB 0.000 30.319 30.300 0.031 0.000 0.687 2065 R HN 0.000 nan 8.270 nan 0.000 0.535