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 3iec_1_H DATA FIRST_RESID 948 DATA SEQUENCE FPLKRHDKVD DLSK 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 948 F HA 0.000 nan 4.527 nan 0.000 0.279 948 F C 0.000 175.816 175.800 0.027 0.000 0.967 948 F CA 0.000 58.014 58.000 0.023 0.000 1.383 948 F CB 0.000 39.018 39.000 0.030 0.000 1.145 949 P HA 0.178 nan 4.420 nan 0.000 0.268 949 P C -0.599 176.771 177.300 0.117 0.000 1.204 949 P CA -0.386 62.785 63.100 0.118 0.000 0.768 949 P CB 1.166 32.919 31.700 0.089 0.000 0.842 950 L N 2.838 124.110 121.223 0.082 0.000 2.562 950 L HA 0.072 4.412 4.340 0.000 0.000 0.271 950 L C 0.562 177.465 176.870 0.055 0.000 1.167 950 L CA 0.515 55.400 54.840 0.074 0.000 0.917 950 L CB -0.081 42.009 42.059 0.051 0.000 1.187 950 L HN 0.593 nan 8.230 nan 0.000 0.482 951 K N 5.209 125.646 120.400 0.063 0.000 2.525 951 K HA 0.398 4.718 4.320 0.000 0.000 0.254 951 K C -0.858 175.727 176.600 -0.024 0.000 0.934 951 K CA -0.860 55.421 56.287 -0.011 0.000 0.802 951 K CB 1.781 34.252 32.500 -0.048 0.000 1.295 951 K HN 0.522 nan 8.250 nan 0.000 0.433 952 R N 2.325 122.779 120.500 -0.077 0.000 2.543 952 R HA 0.194 4.534 4.340 0.000 0.000 0.277 952 R C -0.385 175.805 176.300 -0.184 0.000 1.074 952 R CA 0.039 56.108 56.100 -0.052 0.000 1.076 952 R CB 0.481 30.758 30.300 -0.039 0.000 0.993 952 R HN 0.497 nan 8.270 nan 0.000 0.459 953 H N 0.759 119.826 119.070 -0.004 0.000 2.717 953 H HA 0.134 4.690 4.556 0.000 0.000 0.366 953 H C -0.747 174.577 175.328 -0.008 0.000 1.132 953 H CA -0.886 55.157 56.048 -0.009 0.000 1.180 953 H CB 1.824 31.577 29.762 -0.014 0.000 1.678 953 H HN 0.530 nan 8.280 nan 0.000 0.537 954 D N 2.197 122.658 120.400 0.102 0.000 2.472 954 D HA -0.003 4.637 4.640 0.000 0.000 0.237 954 D C 0.466 176.800 176.300 0.057 0.000 1.141 954 D CA 0.401 54.434 54.000 0.056 0.000 0.875 954 D CB 1.246 42.069 40.800 0.038 0.000 1.192 954 D HN 0.243 nan 8.370 nan 0.000 0.450 955 K N 0.410 120.830 120.400 0.035 0.000 2.380 955 K HA 0.244 4.564 4.320 0.000 0.000 0.267 955 K C -0.502 176.108 176.600 0.017 0.000 0.990 955 K CA -0.129 56.171 56.287 0.022 0.000 0.946 955 K CB 0.756 33.265 32.500 0.015 0.000 0.937 955 K HN 0.140 nan 8.250 nan 0.000 0.491 956 V N 2.531 122.450 119.914 0.009 0.000 2.686 956 V HA 0.017 4.137 4.120 0.000 0.000 0.306 956 V C 0.148 176.242 176.094 0.000 0.000 1.065 956 V CA -0.661 61.642 62.300 0.004 0.000 0.894 956 V CB 1.801 33.624 31.823 0.000 0.000 1.004 956 V HN 0.757 nan 8.190 nan 0.000 0.424 957 D N 1.935 122.335 120.400 0.000 0.000 2.123 957 D HA -0.015 4.625 4.640 0.000 0.000 0.200 957 D C 0.470 176.768 176.300 -0.003 0.000 0.976 957 D CA 1.500 55.500 54.000 -0.001 0.000 0.831 957 D CB 0.408 41.208 40.800 -0.000 0.000 0.974 957 D HN 0.724 nan 8.370 nan 0.000 0.469 958 D N -0.557 119.840 120.400 -0.004 0.000 2.473 958 D HA 0.195 4.835 4.640 0.000 0.000 0.253 958 D C 0.661 176.956 176.300 -0.008 0.000 1.233 958 D CA -0.302 53.695 54.000 -0.006 0.000 0.908 958 D CB 1.052 41.849 40.800 -0.005 0.000 1.170 958 D HN -0.190 nan 8.370 nan 0.000 0.558 959 L N 2.030 123.247 121.223 -0.011 0.000 2.291 959 L HA 0.012 4.352 4.340 0.000 0.000 0.214 959 L C 1.409 178.269 176.870 -0.016 0.000 1.120 959 L CA 0.497 55.328 54.840 -0.016 0.000 0.799 959 L CB -0.203 41.844 42.059 -0.020 0.000 0.925 959 L HN 0.410 nan 8.230 nan 0.000 0.446 960 S N 0.199 115.891 115.700 -0.013 0.000 3.593 960 S HA 0.190 4.660 4.470 0.000 0.000 0.224 960 S C 0.104 174.698 174.600 -0.010 0.000 1.333 960 S CA -0.250 57.943 58.200 -0.012 0.000 1.164 960 S CB -0.575 62.620 63.200 -0.010 0.000 1.281 960 S HN 0.173 nan 8.310 nan 0.000 0.457 961 K N 0.000 120.393 120.400 -0.012 0.000 2.780 961 K HA 0.000 4.320 4.320 0.000 0.000 0.191 961 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 961 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 961 K HN 0.000 nan 8.250 nan 0.000 0.543