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 3brd_1_D DATA FIRST_RESID 937 DATA SEQUENCE RRMINASVWM PPMEN 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 937 R HA 0.000 nan 4.340 nan 0.000 0.208 937 R C 0.000 176.302 176.300 0.003 0.000 0.893 937 R CA 0.000 56.102 56.100 0.003 0.000 0.921 937 R CB 0.000 30.302 30.300 0.003 0.000 0.687 938 R N 2.707 123.209 120.500 0.004 0.000 2.828 938 R HA 0.620 5.011 4.340 0.084 0.000 0.264 938 R C -0.256 176.047 176.300 0.004 0.000 1.022 938 R CA -0.975 55.127 56.100 0.004 0.000 1.021 938 R CB 1.249 31.551 30.300 0.004 0.000 1.163 938 R HN 0.240 nan 8.270 nan 0.000 0.494 939 M N 1.741 121.344 119.600 0.005 0.000 2.336 939 M HA 0.410 4.941 4.480 0.084 0.000 0.342 939 M C -0.826 175.477 176.300 0.006 0.000 1.128 939 M CA -0.650 54.653 55.300 0.005 0.000 1.016 939 M CB 1.476 34.079 32.600 0.005 0.000 1.665 939 M HN 0.431 nan 8.290 nan 0.000 0.445 940 I N 2.361 122.935 120.570 0.007 0.000 2.646 940 I HA 0.355 4.576 4.170 0.084 0.000 0.299 940 I C -0.368 175.755 176.117 0.010 0.000 1.036 940 I CA -0.311 60.994 61.300 0.009 0.000 1.074 940 I CB 2.278 40.284 38.000 0.009 0.000 1.258 940 I HN 0.653 nan 8.210 nan 0.000 0.430 941 N N 3.434 122.141 118.700 0.011 0.000 2.354 941 N HA 0.853 5.644 4.740 0.084 0.000 0.287 941 N C -1.608 173.912 175.510 0.015 0.000 1.016 941 N CA -0.344 52.714 53.050 0.012 0.000 0.871 941 N CB 1.623 40.117 38.487 0.011 0.000 1.299 941 N HN 0.736 nan 8.380 nan 0.000 0.482 942 A N 1.911 124.743 122.820 0.020 0.000 2.500 942 A HA 0.420 4.791 4.320 0.084 0.000 0.291 942 A C -0.631 176.973 177.584 0.034 0.000 1.048 942 A CA -0.819 51.233 52.037 0.026 0.000 0.791 942 A CB 0.379 19.395 19.000 0.027 0.000 1.309 942 A HN 0.647 nan 8.150 nan 0.000 0.397 943 S N 1.153 116.876 115.700 0.039 0.000 2.576 943 S HA 0.559 5.079 4.470 0.084 0.000 0.276 943 S C 0.397 175.040 174.600 0.071 0.000 1.339 943 S CA 0.044 58.273 58.200 0.048 0.000 1.039 943 S CB 1.010 64.241 63.200 0.051 0.000 0.902 943 S HN 1.950 nan 8.310 nan 0.000 0.516 944 V N 0.351 120.308 119.914 0.072 0.000 2.427 944 V HA 0.614 4.784 4.120 0.084 0.000 0.286 944 V C -0.642 175.538 176.094 0.143 0.000 1.034 944 V CA -1.151 61.208 62.300 0.097 0.000 0.893 944 V CB 0.436 32.291 31.823 0.054 0.000 0.982 944 V HN 0.998 nan 8.190 nan 0.000 0.452 945 W N 6.506 127.806 121.300 -0.000 0.000 2.335 945 W HA 0.706 5.366 4.660 -0.000 0.000 0.307 945 W C -0.293 176.226 176.519 -0.000 0.000 1.117 945 W CA -1.056 56.289 57.345 -0.000 0.000 1.228 945 W CB 1.788 31.248 29.460 -0.000 0.000 1.240 945 W HN 0.745 nan 8.180 nan 0.000 0.468 946 M N 10.117 129.323 119.600 -0.657 0.000 2.108 946 M HA 0.390 4.920 4.480 0.084 0.000 0.354 946 M C -2.238 173.341 176.300 -1.202 0.000 1.229 946 M CA -2.624 52.291 55.300 -0.641 0.000 1.081 946 M CB 0.600 32.966 32.600 -0.390 0.000 1.606 946 M HN 0.192 nan 8.290 nan 0.000 0.467 947 P HA 0.173 nan 4.420 nan 0.000 0.267 947 P C -2.535 174.532 177.300 -0.388 0.000 1.205 947 P CA -0.589 62.141 63.100 -0.616 0.000 0.765 947 P CB -0.529 31.101 31.700 -0.117 0.000 0.828 948 P HA 0.111 nan 4.420 nan 0.000 0.271 948 P C -0.046 177.201 177.300 -0.088 0.000 1.216 948 P CA -0.014 62.990 63.100 -0.161 0.000 0.776 948 P CB 0.508 32.162 31.700 -0.077 0.000 0.881 949 M N 1.668 121.224 119.600 -0.074 0.000 2.240 949 M HA 0.018 4.548 4.480 0.084 0.000 0.333 949 M C 1.754 178.039 176.300 -0.024 0.000 1.110 949 M CA 0.256 55.529 55.300 -0.045 0.000 1.173 949 M CB 0.365 32.939 32.600 -0.043 0.000 1.458 949 M HN 0.581 nan 8.290 nan 0.000 0.458 950 E N 2.702 122.893 120.200 -0.013 0.000 2.002 950 E HA -0.206 4.194 4.350 0.084 0.000 0.205 950 E C 0.192 176.791 176.600 -0.002 0.000 1.020 950 E CA 1.617 58.015 56.400 -0.003 0.000 0.856 950 E CB 0.128 29.828 29.700 -0.001 0.000 0.788 950 E HN 0.668 nan 8.360 nan 0.000 0.477 951 N N 0.000 118.698 118.700 -0.004 0.000 0.000 951 N HA 0.000 4.791 4.740 0.084 0.000 0.000 951 N CA 0.000 53.048 53.050 -0.003 0.000 0.000 951 N CB 0.000 38.484 38.487 -0.004 0.000 0.000 951 N HN 0.000 nan 8.380 nan 0.000 0.000