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 3hez_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKXIEDXLE EXLSKXYHIX NELXRIKXLL GXR 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 R HA 0.000 4.341 4.340 0.002 0.000 0.208 1 R C 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 2 M N 1.378 120.979 119.600 0.002 0.000 2.082 2 M HA -0.228 4.254 4.480 0.002 0.000 0.258 2 M C -0.030 176.272 176.300 0.002 0.000 1.069 2 M CA 3.116 58.417 55.300 0.002 0.000 1.102 2 M CB 0.043 32.644 32.600 0.002 0.000 1.336 2 M HN -0.050 8.241 8.290 0.002 0.000 0.404 6 E N 1.761 121.964 120.200 0.005 0.000 2.047 6 E HA -0.252 4.101 4.350 0.005 0.000 0.191 6 E C 0.537 177.141 176.600 0.006 0.000 0.987 6 E CA 2.711 59.114 56.400 0.005 0.000 0.799 6 E CB 0.590 30.292 29.700 0.004 0.000 0.752 6 E HN -0.197 8.166 8.360 0.004 0.000 0.449 10 E N 0.661 120.869 120.200 0.014 0.000 2.047 10 E HA -0.228 4.131 4.350 0.016 0.000 0.191 10 E C -0.233 176.381 176.600 0.023 0.000 0.987 10 E CA 1.855 58.264 56.400 0.015 0.000 0.799 10 E CB 0.510 30.216 29.700 0.010 0.000 0.752 10 E HN -0.110 8.257 8.360 0.012 0.000 0.449 14 S N 0.926 116.667 115.700 0.069 0.000 2.447 14 S HA -0.247 4.268 4.470 0.074 0.000 0.233 14 S C 0.756 175.472 174.600 0.194 0.000 1.006 14 S CA 1.796 60.056 58.200 0.099 0.000 0.957 14 S CB 0.528 63.780 63.200 0.086 0.000 0.773 14 S HN -0.067 8.278 8.310 0.059 0.000 0.507 18 H N 0.826 119.897 119.070 0.002 0.000 2.372 18 H HA 0.008 4.419 4.556 -0.242 0.000 0.301 18 H C 0.883 176.149 175.328 -0.103 0.000 1.065 18 H CA 3.020 59.016 56.048 -0.087 0.000 1.364 18 H CB 1.547 31.350 29.762 0.068 0.000 1.406 18 H HN -0.423 7.946 8.280 0.148 0.000 0.521 22 E N 3.437 123.593 120.200 -0.074 0.000 2.060 22 E HA 0.120 4.449 4.350 -0.034 0.000 0.189 22 E C -0.016 176.565 176.600 -0.031 0.000 0.974 22 E CA 1.013 57.391 56.400 -0.037 0.000 0.808 22 E CB 1.019 30.711 29.700 -0.014 0.000 0.768 22 E HN -0.383 7.931 8.360 -0.075 0.000 0.453 26 I N 0.906 121.465 120.570 -0.017 0.000 2.188 26 I HA -0.272 3.891 4.170 -0.011 0.000 0.237 26 I C -0.319 175.791 176.117 -0.012 0.000 1.073 26 I CA 2.812 64.104 61.300 -0.013 0.000 1.359 26 I CB 0.842 38.835 38.000 -0.011 0.000 1.083 26 I HN -0.270 7.928 8.210 -0.020 0.000 0.412 30 L N -0.508 120.711 121.223 -0.006 0.000 2.554 30 L HA 0.040 4.377 4.340 -0.005 0.000 0.226 30 L C 0.436 177.303 176.870 -0.005 0.000 1.137 30 L CA 0.188 55.025 54.840 -0.005 0.000 0.863 30 L CB -0.009 42.047 42.059 -0.006 0.000 0.985 30 L HN -0.190 8.036 8.230 -0.007 0.000 0.451 33 R N 0.000 120.497 120.500 -0.005 0.000 2.786 33 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 33 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 33 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 33 R HN 0.000 8.267 8.270 -0.005 0.000 0.535