============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 2 0.900 32.334 33.358 11.393 -99.200 -91.000 PHE 3 1.000 39.445 38.034 7.148 -99.200 -91.000 TYR 7 0.840 39.723 32.922 6.310 -99.200 -91.000 HIS 26 0.900 45.194 52.812 24.368 -99.200 -91.000 TYR 35 0.840 48.385 49.213 24.063 -99.200 -91.000 PHE 51 1.000 42.243 36.220 16.888 -99.200 -91.000 TRP 57 1.040 37.245 41.377 20.128 -99.200 -91.000 TRP6 57 1.020 37.467 42.377 22.256 -99.200 -91.000 TYR 66 0.840 38.621 43.094 7.591 -99.200 -91.000 HIS 73 0.900 49.615 42.027 8.890 -99.200 -91.000 HIS 75 0.900 50.981 43.051 -0.065 -99.200 -91.000 TRP 80 1.040 37.902 37.715 1.972 -99.200 -91.000 TRP6 80 1.020 38.127 39.736 3.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3katA1 LEU 1379 HA 0.10 -0.02 0.16 -0.75 4.35 3.83 3katA1 LEU 1379 HB2 -0.01 0.08 0.01 -0.04 1.64 1.69 3katA1 LEU 1379 HB3 0.03 -0.09 0.02 -0.04 1.64 1.56 3katA1 LEU 1379 HG 0.02 0.04 0.03 -0.04 1.64 1.68 3katA1 LEU 1379 HD13 -0.35 0.03 -0.00 -0.04 0.93 0.57 3katA1 LEU 1379 HD23 0.13 -0.02 -0.04 -0.04 0.89 0.91 3katA1 HIS 1380 H 0.21 0.19 0.06 -0.55 8.41 8.33 3katA1 HIS 1380 HA 0.08 0.07 0.34 -0.75 4.63 4.37 3katA1 HIS 1380 HB2 0.06 0.03 0.12 -0.04 3.26 3.42 3katA1 HIS 1380 HB3 0.07 0.04 0.02 -0.04 3.20 3.29 3katA1 HIS 1380 HD2 0.03 0.02 0.00 -0.04 6.97 6.97 3katA1 HIS 1380 HE1 -0.05 0.06 -0.04 -0.04 7.75 7.68 3katA1 PHE 1381 H 0.24 0.02 -1.15 -0.55 8.34 6.89 3katA1 PHE 1381 HA -0.02 0.09 0.45 -0.75 4.62 4.38 3katA1 PHE 1381 HB2 -0.20 -0.00 -0.01 -0.04 3.15 2.90 3katA1 PHE 1381 HB3 -0.15 0.03 0.00 -0.04 3.06 2.91 3katA1 PHE 1381 HD2 -0.42 -0.00 -0.19 -0.04 7.28 6.63 3katA1 PHE 1381 HE2 -0.93 0.03 -0.12 -0.04 7.38 6.32 3katA1 PHE 1381 HZ -0.46 -0.00 -0.05 -0.04 7.32 6.77 3katA1 VAL 1382 H 0.33 0.49 0.00 -0.55 8.24 8.51 3katA1 VAL 1382 HA 0.24 0.09 0.31 -0.75 4.13 4.02 3katA1 VAL 1382 HB 0.55 -0.02 -0.04 -0.04 2.12 2.57 3katA1 VAL 1382 HG13 0.42 -0.00 0.01 -0.04 0.97 1.36 3katA1 VAL 1382 HG23 0.35 0.11 -0.03 -0.04 0.95 1.34 3katA1 ASP 1383 H 0.19 0.10 -0.37 -0.55 8.40 7.77 3katA1 ASP 1383 HA -0.00 0.07 0.41 -0.75 4.63 4.35 3katA1 ASP 1383 HB2 0.35 -0.07 0.10 -0.04 2.71 3.04 3katA1 ASP 1383 HB3 0.20 0.02 -0.04 -0.04 2.70 2.84 3katA1 GLN 1384 H -0.11 0.66 -0.08 -0.55 8.47 8.40 3katA1 GLN 1384 HA -0.25 0.03 0.46 -0.75 4.36 3.86 3katA1 GLN 1384 HB2 -0.62 -0.03 0.13 -0.04 2.15 1.59 3katA1 GLN 1384 HB3 -0.41 0.02 0.22 -0.04 2.02 1.81 3katA1 GLN 1384 HG2 -1.37 0.04 -0.16 -0.04 2.40 0.88 3katA1 GLN 1384 HG3 -0.55 -0.04 -0.04 -0.04 2.39 1.72 3katA1 GLN 1384 HE21 -0.20 -0.03 -0.02 -0.04 6.97 6.69 3katA1 GLN 1384 HE22 -0.57 0.06 -0.03 -0.04 7.69 7.11 3katA1 TYR 1385 H -0.25 0.48 -0.03 -0.55 8.29 7.94 3katA1 TYR 1385 HA -0.24 0.08 0.51 -0.75 4.56 4.15 3katA1 TYR 1385 HB2 -0.69 0.09 0.09 -0.04 3.06 2.51 3katA1 TYR 1385 HB3 -0.31 -0.07 0.13 -0.04 2.98 2.69 3katA1 TYR 1385 HD2 -0.60 0.05 0.07 -0.04 7.15 6.63 3katA1 TYR 1385 HE2 -0.24 0.04 0.02 -0.04 6.85 6.62 3katA1 ARG 1386 H -0.24 0.44 -1.26 -0.55 8.46 6.85 3katA1 ARG 1386 HA -0.42 0.12 0.41 -0.75 4.34 3.70 3katA1 ARG 1386 HB2 -0.41 0.19 0.22 -0.04 1.90 1.85 3katA1 ARG 1386 HB3 -0.32 -0.02 0.20 -0.04 1.80 1.61 3katA1 ARG 1386 HG2 -0.56 -0.07 -0.13 -0.04 1.67 0.86 3katA1 ARG 1386 HG3 -1.98 -0.06 -0.03 -0.04 1.67 -0.45 3katA1 ARG 1386 HD2 -0.43 -0.03 0.02 -0.04 3.22 2.73 3katA1 ARG 1386 HD3 -0.28 0.05 0.06 -0.04 3.22 3.02 3katA1 GLU 1387 H -0.21 0.23 0.06 -0.55 8.60 8.13 3katA1 GLU 1387 HA -0.11 0.05 0.37 -0.75 4.29 3.84 3katA1 GLU 1387 HB2 -0.06 0.01 0.08 -0.04 2.09 2.08 3katA1 GLU 1387 HB3 -0.11 0.02 0.12 -0.04 1.99 1.98 3katA1 GLU 1387 HG2 -0.13 0.03 0.08 -0.04 2.34 2.28 3katA1 GLU 1387 HG3 -0.09 0.03 -0.13 -0.04 2.34 2.11 3katA1 GLN 1388 H -0.07 0.15 -0.80 -0.55 8.47 7.20 3katA1 GLN 1388 HA -0.00 0.09 0.48 -0.75 4.36 4.17 3katA1 GLN 1388 HB2 0.03 0.17 -0.01 -0.04 2.15 2.30 3katA1 GLN 1388 HB3 0.03 0.00 -0.04 -0.04 2.02 1.97 3katA1 GLN 1388 HG2 0.03 0.04 -0.03 -0.04 2.40 2.40 3katA1 GLN 1388 HG3 -0.01 -0.02 -0.08 -0.04 2.39 2.23 3katA1 GLN 1388 HE21 -0.19 0.03 -0.03 -0.04 6.97 6.73 3katA1 GLN 1388 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.65 3katA1 LEU 1389 H 0.03 0.60 -0.01 -0.55 8.37 8.44 3katA1 LEU 1389 HA 0.11 0.01 0.50 -0.75 4.35 4.22 3katA1 LEU 1389 HB2 0.39 0.13 0.14 -0.04 1.64 2.26 3katA1 LEU 1389 HB3 0.27 -0.11 0.02 -0.04 1.64 1.78 3katA1 LEU 1389 HG 0.09 0.45 0.11 -0.04 1.64 2.25 3katA1 LEU 1389 HD13 0.38 -0.02 -0.05 -0.04 0.93 1.20 3katA1 LEU 1389 HD23 0.17 -0.04 -0.09 -0.04 0.89 0.89 3katA1 ILE 1390 H 0.11 0.35 -0.10 -0.55 8.25 8.06 3katA1 ILE 1390 HA 0.18 0.08 0.39 -0.75 4.18 4.07 3katA1 ILE 1390 HB 0.04 0.09 0.10 -0.04 1.89 2.08 3katA1 ILE 1390 HG12 0.37 0.05 0.07 -0.04 1.49 1.93 3katA1 ILE 1390 HG13 0.10 0.08 -0.01 -0.04 1.21 1.34 3katA1 ILE 1390 HG23 0.07 0.04 0.03 -0.04 0.93 1.02 3katA1 ILE 1390 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 3katA1 ALA 1391 H 0.04 0.22 -0.65 -0.55 8.40 7.47 3katA1 ALA 1391 HA 0.03 0.17 0.86 -0.75 4.34 4.65 3katA1 ALA 1391 HB3 0.01 -0.01 0.07 -0.04 1.41 1.45 3katA1 ARG 1392 H 0.05 0.27 -0.26 -0.55 8.46 7.97 3katA1 ARG 1392 HA -0.01 0.14 0.77 -0.75 4.34 4.48 3katA1 ARG 1392 HB2 0.02 0.15 0.02 -0.04 1.90 2.04 3katA1 ARG 1392 HB3 -0.04 -0.12 0.01 -0.04 1.80 1.61 3katA1 ARG 1392 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 3katA1 ARG 1392 HG3 0.01 0.03 -0.37 -0.04 1.67 1.29 3katA1 ARG 1392 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 3katA1 ARG 1392 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.07 3katA1 VAL 1393 H 0.08 0.47 0.14 -0.55 8.24 8.39 3katA1 VAL 1393 HA 0.18 -0.03 0.48 -0.75 4.13 4.00 3katA1 VAL 1393 HB 0.13 0.12 0.11 -0.04 2.12 2.43 3katA1 VAL 1393 HG13 0.17 -0.04 -0.24 -0.04 0.97 0.82 3katA1 VAL 1393 HG23 0.21 0.02 0.05 -0.04 0.95 1.18 3katA1 THR 1394 H 0.16 0.09 0.21 -0.55 8.28 8.19 3katA1 THR 1394 HA 0.06 0.25 0.78 -0.75 4.39 4.72 3katA1 THR 1394 HB 0.06 -0.03 -0.02 -0.04 4.32 4.29 3katA1 THR 1394 HG23 -0.01 0.07 -0.03 -0.04 1.22 1.21 3katA1 SER 1395 H 0.24 0.14 0.03 -0.55 8.46 8.32 3katA1 SER 1395 HA 0.05 0.18 0.65 -0.75 4.49 4.61 3katA1 SER 1395 HB2 -0.00 0.04 0.12 -0.04 3.95 4.07 3katA1 SER 1395 HB3 0.01 -0.09 0.17 -0.04 3.93 3.98 3katA1 VAL 1396 H 0.05 0.66 -0.57 -0.55 8.24 7.84 3katA1 VAL 1396 HA 0.02 0.02 0.17 -0.75 4.13 3.59 3katA1 VAL 1396 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 3katA1 VAL 1396 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 3katA1 VAL 1396 HG23 0.04 0.06 -0.04 -0.04 0.95 0.98 3katA1 GLU 1397 H 0.01 0.15 -0.22 -0.55 8.60 7.99 3katA1 GLU 1397 HA -0.02 0.13 0.37 -0.75 4.29 4.01 3katA1 GLU 1397 HB2 0.01 -0.08 0.09 -0.04 2.09 2.07 3katA1 GLU 1397 HB3 -0.00 0.06 0.05 -0.04 1.99 2.06 3katA1 GLU 1397 HG2 -0.01 0.03 0.09 -0.04 2.34 2.41 3katA1 GLU 1397 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 3katA1 VAL 1398 H 0.01 0.13 -0.06 -0.55 8.24 7.77 3katA1 VAL 1398 HA 0.02 0.03 0.44 -0.75 4.13 3.87 3katA1 VAL 1398 HB 0.00 -0.02 0.12 -0.04 2.12 2.18 3katA1 VAL 1398 HG13 -0.02 0.03 -0.04 -0.04 0.97 0.90 3katA1 VAL 1398 HG23 -0.01 0.01 0.06 -0.04 0.95 0.96 3katA1 VAL 1399 H -0.00 0.42 -0.54 -0.55 8.24 7.56 3katA1 VAL 1399 HA -0.04 0.08 0.56 -0.75 4.13 3.98 3katA1 VAL 1399 HB -0.05 0.08 -0.14 -0.04 2.12 1.96 3katA1 VAL 1399 HG13 -0.01 0.08 -0.17 -0.04 0.97 0.83 3katA1 VAL 1399 HG23 -0.10 -0.01 -0.12 -0.04 0.95 0.68 3katA1 LEU 1400 H 0.04 0.56 -0.06 -0.55 8.37 8.35 3katA1 LEU 1400 HA 0.09 0.05 0.65 -0.75 4.35 4.38 3katA1 LEU 1400 HB2 0.02 0.19 0.17 -0.04 1.64 1.98 3katA1 LEU 1400 HB3 0.14 -0.06 -0.03 -0.04 1.64 1.65 3katA1 LEU 1400 HG 0.04 -0.08 -0.02 -0.04 1.64 1.54 3katA1 LEU 1400 HD13 -0.00 0.08 -0.10 -0.04 0.93 0.86 3katA1 LEU 1400 HD23 -0.12 0.02 -0.10 -0.04 0.89 0.66 3katA1 ASP 1401 H 0.11 0.34 -0.10 -0.55 8.40 8.21 3katA1 ASP 1401 HA 0.15 0.04 0.40 -0.75 4.63 4.46 3katA1 ASP 1401 HB2 0.03 0.16 0.10 -0.04 2.71 2.96 3katA1 ASP 1401 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.64 3katA1 LYS 1402 H 0.04 0.26 -0.46 -0.55 8.42 7.71 3katA1 LYS 1402 HA 0.00 0.08 0.50 -0.75 4.32 4.15 3katA1 LYS 1402 HB2 -0.01 0.09 0.02 -0.04 1.87 1.93 3katA1 LYS 1402 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.73 3katA1 LYS 1402 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 3katA1 LYS 1402 HG3 -0.01 0.20 0.10 -0.04 1.46 1.71 3katA1 LYS 1402 HD2 -0.05 0.00 0.10 -0.04 1.69 1.70 3katA1 LYS 1402 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.58 3katA1 LYS 1402 HE2 -0.04 0.09 0.01 -0.04 2.99 3.01 3katA1 LYS 1402 HE3 -0.06 0.00 -0.02 -0.04 2.99 2.88 3katA1 LEU 1403 H 0.06 0.22 -0.33 -0.55 8.37 7.77 3katA1 LEU 1403 HA -0.03 0.01 0.48 -0.75 4.35 4.06 3katA1 LEU 1403 HB2 0.09 0.14 0.12 -0.04 1.64 1.95 3katA1 LEU 1403 HB3 0.01 -0.13 0.09 -0.04 1.64 1.57 3katA1 LEU 1403 HG 0.01 0.30 0.10 -0.04 1.64 2.01 3katA1 LEU 1403 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 3katA1 LEU 1403 HD23 -0.06 -0.03 -0.15 -0.04 0.89 0.61 3katA1 HIS 1404 H 0.12 0.30 -0.59 -0.55 8.41 7.69 3katA1 HIS 1404 HA -0.04 0.07 0.33 -0.75 4.63 4.24 3katA1 HIS 1404 HB2 -0.41 0.05 0.12 -0.04 3.26 2.98 3katA1 HIS 1404 HB3 -0.18 0.07 0.14 -0.04 3.20 3.18 3katA1 HIS 1404 HD2 -0.73 0.00 -0.01 -0.04 6.97 6.19 3katA1 HIS 1404 HE1 -0.14 -0.04 -0.05 -0.04 7.75 7.48 3katA1 GLY 1405 H -0.01 0.19 -0.10 -0.55 8.43 7.96 3katA1 GLY 1405 HA2 -0.26 0.05 0.36 -0.51 4.01 3.65 3katA1 GLY 1405 HA3 -0.08 -0.01 0.32 -0.51 4.01 3.73 3katA1 GLN 1406 H -0.12 0.20 -0.42 -0.55 8.47 7.60 3katA1 GLN 1406 HA -0.11 0.16 0.77 -0.75 4.36 4.43 3katA1 GLN 1406 HB2 -0.10 -0.04 -0.03 -0.04 2.15 1.94 3katA1 GLN 1406 HB3 -0.08 0.07 -0.27 -0.04 2.02 1.70 3katA1 GLN 1406 HG2 -0.11 -0.18 0.10 -0.04 2.40 2.16 3katA1 GLN 1406 HG3 -0.10 -0.02 -0.06 -0.04 2.39 2.17 3katA1 GLN 1406 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 3katA1 GLN 1406 HE22 -0.06 -0.04 -0.03 -0.04 7.69 7.53 3katA1 VAL 1407 H -0.15 0.20 0.17 -0.55 8.24 7.91 3katA1 VAL 1407 HA -0.39 0.10 0.68 -0.75 4.13 3.77 3katA1 VAL 1407 HB -0.83 -0.08 0.09 -0.04 2.12 1.26 3katA1 VAL 1407 HG13 -0.25 -0.01 0.08 -0.04 0.97 0.74 3katA1 VAL 1407 HG23 -0.14 0.06 0.02 -0.04 0.95 0.85 3katA1 LEU 1408 H -0.09 0.51 0.10 -0.55 8.37 8.35 3katA1 LEU 1408 HA 0.11 0.12 0.95 -0.75 4.35 4.78 3katA1 LEU 1408 HB2 0.21 -0.08 -0.04 -0.04 1.64 1.69 3katA1 LEU 1408 HB3 0.28 0.01 -0.16 -0.04 1.64 1.73 3katA1 LEU 1408 HG 0.08 0.13 -0.11 -0.04 1.64 1.70 3katA1 LEU 1408 HD13 0.28 0.02 -0.19 -0.04 0.93 1.00 3katA1 LEU 1408 HD23 0.17 -0.01 -0.10 -0.04 0.89 0.91 3katA1 SER 1409 H 0.09 0.08 0.09 -0.55 8.46 8.17 3katA1 SER 1409 HA -0.07 0.25 0.40 -0.75 4.49 4.31 3katA1 SER 1409 HB2 0.01 -0.04 0.19 -0.04 3.95 4.06 3katA1 SER 1409 HB3 0.04 0.13 0.12 -0.04 3.93 4.17 3katA1 GLN 1410 H -0.01 0.16 0.17 -0.55 8.47 8.25 3katA1 GLN 1410 HA 0.18 0.19 0.51 -0.75 4.36 4.48 3katA1 GLN 1410 HB2 0.05 0.09 0.12 -0.04 2.15 2.38 3katA1 GLN 1410 HB3 0.04 -0.07 0.19 -0.04 2.02 2.15 3katA1 GLN 1410 HG2 0.07 0.03 -0.02 -0.04 2.40 2.44 3katA1 GLN 1410 HG3 0.11 -0.01 -0.33 -0.04 2.39 2.12 3katA1 GLN 1410 HE21 0.11 0.04 -0.02 -0.04 6.97 7.05 3katA1 GLN 1410 HE22 0.11 -0.00 -0.06 -0.04 7.69 7.69 3katA1 GLU 1411 H 0.06 0.11 0.03 -0.55 8.60 8.25 3katA1 GLU 1411 HA 0.07 0.10 0.32 -0.75 4.29 4.04 3katA1 GLU 1411 HB2 0.04 0.02 0.10 -0.04 2.09 2.21 3katA1 GLU 1411 HB3 0.05 -0.03 0.02 -0.04 1.99 2.00 3katA1 GLU 1411 HG2 0.04 0.03 -0.10 -0.04 2.34 2.26 3katA1 GLU 1411 HG3 0.04 0.01 0.04 -0.04 2.34 2.39 3katA1 GLN 1412 H 0.10 -0.02 -0.67 -0.55 8.47 7.34 3katA1 GLN 1412 HA 0.07 0.11 0.49 -0.75 4.36 4.28 3katA1 GLN 1412 HB2 0.13 0.01 -0.02 -0.04 2.15 2.23 3katA1 GLN 1412 HB3 0.15 0.08 -0.07 -0.04 2.02 2.13 3katA1 GLN 1412 HG2 0.08 0.08 -0.01 -0.04 2.40 2.52 3katA1 GLN 1412 HG3 0.08 -0.09 -0.06 -0.04 2.39 2.29 3katA1 GLN 1412 HE21 0.16 0.09 0.04 -0.04 6.97 7.23 3katA1 GLN 1412 HE22 0.09 -0.02 0.01 -0.04 7.69 7.73 3katA1 TYR 1413 H 0.24 0.53 -0.14 -0.55 8.29 8.37 3katA1 TYR 1413 HA 0.08 0.02 0.30 -0.75 4.56 4.21 3katA1 TYR 1413 HB2 0.22 0.19 0.13 -0.04 3.06 3.55 3katA1 TYR 1413 HB3 0.15 0.07 0.22 -0.04 2.98 3.38 3katA1 TYR 1413 HD2 0.08 0.01 -0.08 -0.04 7.15 7.11 3katA1 TYR 1413 HE2 -0.03 -0.03 -0.31 -0.04 6.85 6.44 3katA1 GLU 1414 H 0.17 0.41 -0.20 -0.55 8.60 8.45 3katA1 GLU 1414 HA -0.13 0.10 0.54 -0.75 4.29 4.05 3katA1 GLU 1414 HB2 0.03 0.01 -0.05 -0.04 2.09 2.04 3katA1 GLU 1414 HB3 0.06 -0.00 0.03 -0.04 1.99 2.03 3katA1 GLU 1414 HG2 0.19 0.15 0.05 -0.04 2.34 2.69 3katA1 GLU 1414 HG3 0.08 0.04 -0.01 -0.04 2.34 2.41 3katA1 ARG 1415 H 0.03 0.24 -0.41 -0.55 8.46 7.78 3katA1 ARG 1415 HA 0.00 0.02 0.41 -0.75 4.34 4.02 3katA1 ARG 1415 HB2 0.03 0.07 0.27 -0.04 1.90 2.23 3katA1 ARG 1415 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.71 3katA1 ARG 1415 HG2 0.02 -0.07 0.05 -0.04 1.67 1.62 3katA1 ARG 1415 HG3 0.03 0.28 0.16 -0.04 1.67 2.10 3katA1 ARG 1415 HD2 0.03 -0.08 -0.07 -0.04 3.22 3.06 3katA1 ARG 1415 HD3 0.04 -0.09 -0.10 -0.04 3.22 3.03 3katA1 VAL 1416 H -0.01 0.56 -0.06 -0.55 8.24 8.18 3katA1 VAL 1416 HA -0.02 0.06 0.50 -0.75 4.13 3.91 3katA1 VAL 1416 HB -0.00 -0.04 -0.03 -0.04 2.12 2.00 3katA1 VAL 1416 HG13 -0.03 0.13 0.01 -0.04 0.97 1.04 3katA1 VAL 1416 HG23 -0.03 0.02 0.00 -0.04 0.95 0.90 3katA1 LEU 1417 H -0.12 0.19 -0.44 -0.55 8.37 7.46 3katA1 LEU 1417 HA -0.12 0.06 0.46 -0.75 4.35 3.99 3katA1 LEU 1417 HB2 -0.38 0.35 0.22 -0.04 1.64 1.79 3katA1 LEU 1417 HB3 -0.17 -0.01 -0.02 -0.04 1.64 1.40 3katA1 LEU 1417 HG -0.31 -0.08 -0.02 -0.04 1.64 1.18 3katA1 LEU 1417 HD13 -0.09 0.00 0.07 -0.04 0.93 0.87 3katA1 LEU 1417 HD23 -0.35 -0.01 -0.03 -0.04 0.89 0.46 3katA1 ALA 1418 H -0.05 0.28 -0.43 -0.55 8.40 7.65 3katA1 ALA 1418 HA -0.03 -0.03 0.36 -0.75 4.34 3.89 3katA1 ALA 1418 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 3katA1 GLU 1419 H -0.03 0.18 -0.41 -0.55 8.60 7.80 3katA1 GLU 1419 HA -0.01 -0.12 0.30 -0.75 4.29 3.71 3katA1 GLU 1419 HB2 -0.01 0.15 -0.12 -0.04 2.09 2.07 3katA1 GLU 1419 HB3 -0.00 -0.19 -0.34 -0.04 1.99 1.42 3katA1 GLU 1419 HG2 -0.01 0.08 0.06 -0.04 2.34 2.43 3katA1 GLU 1419 HG3 -0.01 0.13 -0.09 -0.04 2.34 2.34 3katA1 ASN 1420 H -0.01 -0.03 0.15 -0.55 8.53 8.09 3katA1 ASN 1420 HA -0.01 0.20 0.52 -0.75 4.76 4.71 3katA1 ASN 1420 HB2 -0.00 -0.04 0.22 -0.04 2.88 3.01 3katA1 ASN 1420 HB3 -0.00 -0.07 0.11 -0.04 2.79 2.79 3katA1 ASN 1420 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 3katA1 ASN 1420 HD22 -0.00 -0.04 0.04 -0.04 7.74 7.70 3katA1 THR 1421 H 0.00 -0.01 0.08 -0.55 8.28 7.80 3katA1 THR 1421 HA 0.00 0.10 0.41 -0.75 4.39 4.15 3katA1 THR 1421 HB 0.01 -0.12 -0.03 -0.04 4.32 4.14 3katA1 THR 1421 HG23 0.01 0.00 0.11 -0.04 1.22 1.30 3katA1 ARG 1422 H 0.01 0.10 0.19 -0.55 8.46 8.22 3katA1 ARG 1422 HA 0.01 0.12 0.50 -0.75 4.34 4.22 3katA1 ARG 1422 HB2 0.02 -0.04 0.19 -0.04 1.90 2.03 3katA1 ARG 1422 HB3 0.02 -0.00 0.20 -0.04 1.80 1.97 3katA1 ARG 1422 HG2 0.04 0.12 -0.10 -0.04 1.67 1.69 3katA1 ARG 1422 HG3 0.03 -0.11 0.13 -0.04 1.67 1.69 3katA1 ARG 1422 HD2 0.04 0.13 0.27 -0.04 3.22 3.62 3katA1 ARG 1422 HD3 0.03 -0.05 0.15 -0.04 3.22 3.31 3katA1 PRO 1423 HA 0.05 0.33 0.62 -0.51 4.44 4.93 3katA1 PRO 1423 HB2 0.03 -0.02 -0.04 -0.04 2.28 2.20 3katA1 PRO 1423 HB3 0.03 0.15 0.12 -0.04 2.02 2.27 3katA1 PRO 1423 HG2 0.02 -0.07 -0.00 -0.04 2.03 1.93 3katA1 PRO 1423 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 3katA1 PRO 1423 HD2 0.01 -0.16 0.14 -0.04 3.68 3.63 3katA1 PRO 1423 HD3 0.02 0.18 0.16 -0.04 3.65 3.97 3katA1 SER 1424 H 0.02 0.00 -0.42 -0.55 8.46 7.51 3katA1 SER 1424 HA 0.02 0.04 0.37 -0.75 4.49 4.16 3katA1 SER 1424 HB2 0.00 0.14 -0.12 -0.04 3.95 3.93 3katA1 SER 1424 HB3 0.00 -0.02 -0.01 -0.04 3.93 3.86 3katA1 GLN 1425 H 0.01 0.36 -0.47 -0.55 8.47 7.82 3katA1 GLN 1425 HA -0.01 0.07 0.34 -0.75 4.36 4.00 3katA1 GLN 1425 HB2 0.00 0.19 0.15 -0.04 2.15 2.45 3katA1 GLN 1425 HB3 -0.02 -0.10 0.08 -0.04 2.02 1.93 3katA1 GLN 1425 HG2 -0.02 0.11 -0.02 -0.04 2.40 2.43 3katA1 GLN 1425 HG3 -0.01 0.13 -0.27 -0.04 2.39 2.20 3katA1 GLN 1425 HE21 -0.02 -0.27 0.02 -0.04 6.97 6.66 3katA1 GLN 1425 HE22 -0.02 0.55 0.08 -0.04 7.69 8.26 3katA1 ARG 1427 HA 0.21 -0.14 0.32 -0.75 4.34 3.98 3katA1 ARG 1427 HB2 0.06 0.07 0.13 -0.04 1.90 2.13 3katA1 ARG 1427 HB3 0.04 0.07 0.04 -0.04 1.80 1.90 3katA1 ARG 1427 HG2 0.04 -0.03 -0.18 -0.04 1.67 1.46 3katA1 ARG 1427 HG3 0.05 -0.07 0.02 -0.04 1.67 1.63 3katA1 ARG 1427 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 3katA1 ARG 1427 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 3katA1 LYS 1428 H 0.03 0.57 -1.08 -0.55 8.42 7.38 3katA1 LYS 1428 HA 0.01 -0.04 0.42 -0.75 4.32 3.95 3katA1 LYS 1428 HB2 0.00 0.12 0.15 -0.04 1.87 2.10 3katA1 LYS 1428 HB3 -0.00 0.22 0.22 -0.04 1.79 2.18 3katA1 LYS 1428 HG2 -0.01 0.05 -0.06 -0.04 1.46 1.40 3katA1 LYS 1428 HG3 -0.01 -0.09 -0.19 -0.04 1.46 1.13 3katA1 LYS 1428 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.66 3katA1 LYS 1428 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 3katA1 LYS 1428 HE2 -0.00 0.08 -0.12 -0.04 2.99 2.90 3katA1 LYS 1428 HE3 -0.01 -0.06 -0.08 -0.04 2.99 2.80 3katA1 LEU 1429 H -0.01 0.57 0.25 -0.55 8.37 8.63 3katA1 LEU 1429 HA -0.02 0.01 0.42 -0.75 4.35 4.01 3katA1 LEU 1429 HB2 -0.05 0.11 0.06 -0.04 1.64 1.72 3katA1 LEU 1429 HB3 -0.18 0.02 -0.02 -0.04 1.64 1.41 3katA1 LEU 1429 HG -0.09 -0.06 -0.29 -0.04 1.64 1.16 3katA1 LEU 1429 HD13 0.11 -0.01 -0.05 -0.04 0.93 0.94 3katA1 LEU 1429 HD23 -0.17 0.00 -0.13 -0.04 0.89 0.56 3katA1 PHE 1430 H 0.01 0.24 -0.22 -0.55 8.34 7.82 3katA1 PHE 1430 HA -0.09 -0.02 0.34 -0.75 4.62 4.09 3katA1 PHE 1430 HB2 -0.02 0.17 0.07 -0.04 3.15 3.32 3katA1 PHE 1430 HB3 -0.05 -0.02 -0.01 -0.04 3.06 2.94 3katA1 PHE 1430 HD2 0.01 0.01 -0.01 -0.04 7.28 7.25 3katA1 PHE 1430 HE2 0.08 -0.05 -0.12 -0.04 7.38 7.25 3katA1 PHE 1430 HZ 0.09 0.00 -0.03 -0.04 7.32 7.34 3katA1 SER 1431 H 0.01 0.38 -0.68 -0.55 8.46 7.62 3katA1 SER 1431 HA -0.04 0.01 0.40 -0.75 4.49 4.10 3katA1 SER 1431 HB2 -0.05 0.19 0.10 -0.04 3.95 4.14 3katA1 SER 1431 HB3 -0.04 -0.10 0.08 -0.04 3.93 3.82 3katA1 LEU 1432 H -0.21 0.60 -0.23 -0.55 8.37 7.98 3katA1 LEU 1432 HA -0.30 0.09 0.60 -0.75 4.35 3.98 3katA1 LEU 1432 HB2 -0.36 0.21 0.13 -0.04 1.64 1.57 3katA1 LEU 1432 HB3 -0.53 -0.10 0.10 -0.04 1.64 1.07 3katA1 LEU 1432 HG -0.07 -0.06 0.01 -0.04 1.64 1.49 3katA1 LEU 1432 HD13 -0.06 -0.00 0.01 -0.04 0.93 0.84 3katA1 LEU 1432 HD23 0.11 -0.02 0.00 -0.04 0.89 0.94 3katA1 SER 1433 H -0.51 0.42 -0.41 -0.55 8.46 7.41 3katA1 SER 1433 HA -2.04 -0.07 0.31 -0.75 4.49 1.94 3katA1 SER 1433 HB2 -0.15 0.26 0.08 -0.04 3.95 4.10 3katA1 SER 1433 HB3 -0.11 -0.06 0.04 -0.04 3.93 3.75 3katA1 GLN 1434 H -0.31 0.26 -0.65 -0.55 8.47 7.23 3katA1 GLN 1434 HA -0.08 0.02 0.33 -0.75 4.36 3.88 3katA1 GLN 1434 HB2 -0.14 0.06 0.04 -0.04 2.15 2.06 3katA1 GLN 1434 HB3 -0.06 -0.04 0.04 -0.04 2.02 1.92 3katA1 GLN 1434 HG2 -0.11 0.11 0.05 -0.04 2.40 2.41 3katA1 GLN 1434 HG3 -0.07 -0.02 0.05 -0.04 2.39 2.32 3katA1 GLN 1434 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.85 3katA1 GLN 1434 HE22 -0.07 0.03 -0.03 -0.04 7.69 7.58 3katA1 SER 1435 H -0.19 0.21 -0.49 -0.55 8.46 7.45 3katA1 SER 1435 HA 0.10 0.21 0.96 -0.75 4.49 5.00 3katA1 SER 1435 HB2 0.21 -0.06 0.11 -0.04 3.95 4.17 3katA1 SER 1435 HB3 0.08 -0.00 -0.02 -0.04 3.93 3.95 3katA1 TRP 1436 H 0.27 0.44 0.03 -0.55 7.97 8.16 3katA1 TRP 1436 HA 0.03 -0.05 0.50 -0.75 4.62 4.35 3katA1 TRP 1436 HB2 0.06 0.21 0.19 -0.04 3.23 3.65 3katA1 TRP 1436 HB3 0.06 -0.15 0.04 -0.04 3.23 3.13 3katA1 TRP 1436 HD1 0.08 0.00 -0.09 -0.04 7.22 7.17 3katA1 TRP 1436 HE1 -0.03 0.02 -0.14 -0.04 10.20 10.00 3katA1 TRP 1436 HE3 0.02 -0.14 -0.39 -0.04 7.59 7.04 3katA1 TRP 1436 HZ2 -0.01 -0.02 -0.14 -0.04 7.44 7.23 3katA1 TRP 1436 HZ3 0.01 -0.02 -0.02 -0.04 7.13 7.06 3katA1 TRP 1436 HH2 0.01 -0.08 0.00 -0.04 7.19 7.08 3katA1 ASP 1437 H 0.10 -0.08 0.36 -0.55 8.40 8.23 3katA1 ASP 1437 HA 0.11 0.32 0.82 -0.75 4.63 5.12 3katA1 ASP 1437 HB2 0.04 -0.11 0.21 -0.04 2.71 2.81 3katA1 ASP 1437 HB3 0.07 0.19 0.10 -0.04 2.70 3.02 3katA1 ARG 1438 H 0.05 0.25 0.16 -0.55 8.46 8.36 3katA1 ARG 1438 HA 0.06 0.15 0.33 -0.75 4.34 4.12 3katA1 ARG 1438 HB2 0.04 0.03 0.14 -0.04 1.90 2.07 3katA1 ARG 1438 HB3 0.03 0.01 0.07 -0.04 1.80 1.87 3katA1 ARG 1438 HG2 0.03 0.03 0.03 -0.04 1.67 1.71 3katA1 ARG 1438 HG3 0.03 0.02 0.06 -0.04 1.67 1.73 3katA1 ARG 1438 HD2 0.04 0.03 0.05 -0.04 3.22 3.29 3katA1 ARG 1438 HD3 0.05 0.03 0.08 -0.04 3.22 3.35 3katA1 LYS 1439 H 0.00 -0.09 -0.69 -0.55 8.42 7.09 3katA1 LYS 1439 HA -0.02 0.21 0.71 -0.75 4.32 4.46 3katA1 LYS 1439 HB2 -0.05 -0.05 0.08 -0.04 1.87 1.81 3katA1 LYS 1439 HB3 -0.06 0.08 -0.01 -0.04 1.79 1.76 3katA1 LYS 1439 HG2 -0.02 0.06 -0.00 -0.04 1.46 1.46 3katA1 LYS 1439 HG3 -0.01 0.06 -0.04 -0.04 1.46 1.43 3katA1 LYS 1439 HD2 0.01 -0.18 -0.16 -0.04 1.69 1.31 3katA1 LYS 1439 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 3katA1 LYS 1439 HE2 0.00 0.03 -0.05 -0.04 2.99 2.94 3katA1 LYS 1439 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 3katA1 CYS 1440 H -0.09 -0.05 0.10 -0.55 8.50 7.92 3katA1 CYS 1440 HA -0.38 0.14 0.63 -0.75 4.58 4.22 3katA1 CYS 1440 HB2 -0.23 -0.27 0.39 -0.04 2.97 2.81 3katA1 CYS 1440 HB3 -1.58 0.09 0.08 -0.04 2.97 1.52 3katA1 LYS 1441 H 0.04 0.48 0.14 -0.55 8.42 8.53 3katA1 LYS 1441 HA 0.22 -0.01 0.31 -0.75 4.32 4.09 3katA1 LYS 1441 HB2 0.17 0.01 -0.15 -0.04 1.87 1.86 3katA1 LYS 1441 HB3 0.23 0.22 -0.06 -0.04 1.79 2.13 3katA1 LYS 1441 HG2 0.45 -0.02 -0.04 -0.04 1.46 1.81 3katA1 LYS 1441 HG3 0.55 -0.13 -0.05 -0.04 1.46 1.79 3katA1 LYS 1441 HD2 0.20 0.01 -0.29 -0.04 1.69 1.58 3katA1 LYS 1441 HD3 0.20 -0.06 -0.21 -0.04 1.68 1.57 3katA1 LYS 1441 HE2 0.20 -0.06 -0.07 -0.04 2.99 3.02 3katA1 LYS 1441 HE3 0.28 0.06 0.00 -0.04 2.99 3.29 3katA1 ASP 1442 H 0.02 -0.00 -1.05 -0.55 8.40 6.82 3katA1 ASP 1442 HA 0.13 0.09 0.60 -0.75 4.63 4.70 3katA1 ASP 1442 HB2 0.02 0.26 0.06 -0.04 2.71 3.02 3katA1 ASP 1442 HB3 0.05 -0.07 -0.02 -0.04 2.70 2.62 3katA1 GLY 1443 H -0.05 0.38 -0.08 -0.55 8.43 8.13 3katA1 GLY 1443 HA2 -0.01 0.01 0.44 -0.51 4.01 3.94 3katA1 GLY 1443 HA3 -0.08 0.06 0.38 -0.51 4.01 3.86 3katA1 LEU 1444 H -0.05 0.55 -0.08 -0.55 8.37 8.24 3katA1 LEU 1444 HA 0.00 0.03 0.35 -0.75 4.35 3.97 3katA1 LEU 1444 HB2 0.06 -0.01 0.01 -0.04 1.64 1.66 3katA1 LEU 1444 HB3 0.14 0.08 0.02 -0.04 1.64 1.84 3katA1 LEU 1444 HG 0.14 0.01 -0.36 -0.04 1.64 1.39 3katA1 LEU 1444 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 3katA1 LEU 1444 HD23 0.15 0.01 -0.10 -0.04 0.89 0.91 3katA1 TYR 1445 H 0.22 0.33 -0.43 -0.55 8.29 7.86 3katA1 TYR 1445 HA 0.09 -0.02 0.35 -0.75 4.56 4.23 3katA1 TYR 1445 HB2 0.12 0.01 0.16 -0.04 3.06 3.31 3katA1 TYR 1445 HB3 0.05 0.18 0.22 -0.04 2.98 3.39 3katA1 TYR 1445 HD2 -0.10 0.02 -0.07 -0.04 7.15 6.96 3katA1 TYR 1445 HE2 -0.62 0.01 -0.04 -0.04 6.85 6.16 3katA1 GLN 1446 H 0.11 0.67 -0.13 -0.55 8.47 8.58 3katA1 GLN 1446 HA -0.15 -0.03 0.38 -0.75 4.36 3.82 3katA1 GLN 1446 HB2 0.07 0.05 0.13 -0.04 2.15 2.36 3katA1 GLN 1446 HB3 -0.01 0.11 0.21 -0.04 2.02 2.30 3katA1 GLN 1446 HG2 0.00 -0.03 -0.01 -0.04 2.40 2.32 3katA1 GLN 1446 HG3 -0.03 -0.01 -0.15 -0.04 2.39 2.16 3katA1 GLN 1446 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.89 3katA1 GLN 1446 HE22 -0.04 -0.00 -0.05 -0.04 7.69 7.56 3katA1 ALA 1447 H -0.05 0.71 -0.02 -0.55 8.40 8.49 3katA1 ALA 1447 HA -0.08 -0.02 0.40 -0.75 4.34 3.90 3katA1 ALA 1447 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 3katA1 LEU 1448 H -0.11 0.61 -0.22 -0.55 8.37 8.10 3katA1 LEU 1448 HA -0.20 -0.08 0.38 -0.75 4.35 3.70 3katA1 LEU 1448 HB2 -0.16 0.21 0.18 -0.04 1.64 1.83 3katA1 LEU 1448 HB3 -0.01 -0.07 -0.03 -0.04 1.64 1.48 3katA1 LEU 1448 HG -0.00 0.24 0.05 -0.04 1.64 1.89 3katA1 LEU 1448 HD13 0.19 -0.03 -0.11 -0.04 0.93 0.93 3katA1 LEU 1448 HD23 0.03 -0.03 -0.03 -0.04 0.89 0.81 3katA1 LYS 1449 H -0.34 0.58 -0.12 -0.55 8.42 7.99 3katA1 LYS 1449 HA -0.14 -0.03 0.29 -0.75 4.32 3.68 3katA1 LYS 1449 HB2 -0.63 0.03 0.10 -0.04 1.87 1.33 3katA1 LYS 1449 HB3 -0.24 0.13 0.09 -0.04 1.79 1.73 3katA1 LYS 1449 HG2 -0.08 -0.01 -0.09 -0.04 1.46 1.24 3katA1 LYS 1449 HG3 -0.07 -0.04 0.05 -0.04 1.46 1.37 3katA1 LYS 1449 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 3katA1 LYS 1449 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 3katA1 LYS 1449 HE2 -0.07 0.04 -0.01 -0.04 2.99 2.91 3katA1 LYS 1449 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.88 3katA1 GLU 1450 H -0.14 0.36 -0.37 -0.55 8.60 7.91 3katA1 GLU 1450 HA -0.08 0.03 0.49 -0.75 4.29 3.98 3katA1 GLU 1450 HB2 -0.08 0.05 0.09 -0.04 2.09 2.11 3katA1 GLU 1450 HB3 -0.06 -0.08 0.03 -0.04 1.99 1.84 3katA1 GLU 1450 HG2 -0.07 -0.08 -0.04 -0.04 2.34 2.11 3katA1 GLU 1450 HG3 -0.10 0.56 0.13 -0.04 2.34 2.90 3katA1 THR 1451 H -0.16 0.63 0.02 -0.55 8.28 8.22 3katA1 THR 1451 HA -0.11 -0.04 0.40 -0.75 4.39 3.89 3katA1 THR 1451 HB -0.51 0.01 0.23 -0.04 4.32 4.01 3katA1 THR 1451 HG23 -0.26 -0.04 -0.12 -0.04 1.22 0.76 3katA1 HIS 1452 H -0.43 0.44 0.03 -0.55 8.41 7.90 3katA1 HIS 1452 HA -0.07 0.25 0.87 -0.75 4.63 4.92 3katA1 HIS 1452 HB2 0.01 -0.09 0.06 -0.04 3.26 3.20 3katA1 HIS 1452 HB3 -0.01 0.04 0.04 -0.04 3.20 3.23 3katA1 HIS 1452 HD2 0.01 -0.11 0.07 -0.04 6.97 6.90 3katA1 HIS 1452 HE1 0.04 0.04 0.02 -0.04 7.75 7.81 3katA1 PRO 1453 HA 0.02 0.06 0.50 -0.51 4.44 4.51 3katA1 PRO 1453 HB2 -0.05 -0.03 -0.01 -0.04 2.28 2.16 3katA1 PRO 1453 HB3 -0.06 0.23 0.14 -0.04 2.02 2.29 3katA1 PRO 1453 HG2 -0.49 -0.15 0.12 -0.04 2.03 1.47 3katA1 PRO 1453 HG3 -0.20 0.06 0.08 -0.04 2.03 1.92 3katA1 PRO 1453 HD2 -0.12 0.06 0.20 -0.04 3.68 3.78 3katA1 PRO 1453 HD3 -0.09 0.38 -0.08 -0.04 3.65 3.82 3katA1 HIS 1454 H -0.19 0.13 -0.07 -0.55 8.41 7.73 3katA1 HIS 1454 HA 0.05 0.07 0.31 -0.75 4.63 4.32 3katA1 HIS 1454 HB2 0.03 -0.03 0.01 -0.04 3.26 3.23 3katA1 HIS 1454 HB3 0.02 0.04 0.04 -0.04 3.20 3.25 3katA1 HIS 1454 HD2 0.02 0.00 0.03 -0.04 6.97 6.98 3katA1 HIS 1454 HE1 0.02 -0.00 0.00 -0.04 7.75 7.73 3katA1 LEU 1455 H 0.13 0.12 -0.54 -0.55 8.37 7.53 3katA1 LEU 1455 HA 0.05 0.09 0.53 -0.75 4.35 4.27 3katA1 LEU 1455 HB2 -0.13 -0.04 0.03 -0.04 1.64 1.46 3katA1 LEU 1455 HB3 0.12 0.06 0.11 -0.04 1.64 1.89 3katA1 LEU 1455 HG 0.06 -0.01 -0.32 -0.04 1.64 1.34 3katA1 LEU 1455 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.83 3katA1 LEU 1455 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.69 3katA1 ILE 1456 H 0.15 0.22 -0.02 -0.55 8.25 8.06 3katA1 ILE 1456 HA 0.20 0.02 0.17 -0.75 4.18 3.82 3katA1 ILE 1456 HB 0.01 -0.05 0.06 -0.04 1.89 1.87 3katA1 ILE 1456 HG12 0.07 0.05 0.08 -0.04 1.49 1.65 3katA1 ILE 1456 HG13 0.24 0.09 0.07 -0.04 1.21 1.57 3katA1 ILE 1456 HG23 0.08 0.03 -0.04 -0.04 0.93 0.97 3katA1 ILE 1456 HD13 0.31 -0.02 0.02 -0.04 0.88 1.14 3katA1 GLU 1458 HA 0.09 -0.13 0.33 -0.75 4.29 3.82 3katA1 GLU 1458 HB2 0.06 0.02 0.20 -0.04 2.09 2.32 3katA1 GLU 1458 HB3 0.06 0.12 0.22 -0.04 1.99 2.34 3katA1 GLU 1458 HG2 0.04 -0.05 -0.10 -0.04 2.34 2.19 3katA1 GLU 1458 HG3 0.03 -0.06 0.05 -0.04 2.34 2.33 3katA1 LEU 1459 H 0.08 0.53 -1.22 -0.55 8.37 7.21 3katA1 LEU 1459 HA -0.10 0.04 0.43 -0.75 4.35 3.97 3katA1 LEU 1459 HB2 -0.01 0.10 -0.05 -0.04 1.64 1.64 3katA1 LEU 1459 HB3 -0.44 -0.01 -0.12 -0.04 1.64 1.02 3katA1 LEU 1459 HG -0.41 -0.04 -0.00 -0.04 1.64 1.15 3katA1 LEU 1459 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.73 3katA1 LEU 1459 HD23 -0.20 -0.01 -0.12 -0.04 0.89 0.51 3katA1 TRP 1460 H 0.25 0.31 0.19 -0.55 7.97 8.18 3katA1 TRP 1460 HA -0.00 0.10 0.60 -0.75 4.62 4.56 3katA1 TRP 1460 HB2 0.04 0.20 0.19 -0.04 3.23 3.62 3katA1 TRP 1460 HB3 0.04 -0.03 -0.05 -0.04 3.23 3.14 3katA1 TRP 1460 HD1 0.09 0.00 0.06 -0.04 7.22 7.33 3katA1 TRP 1460 HE1 0.11 -0.05 -0.01 -0.04 10.20 10.21 3katA1 TRP 1460 HE3 -0.01 0.22 0.04 -0.04 7.59 7.80 3katA1 TRP 1460 HZ2 -0.13 -0.06 -0.02 -0.04 7.44 7.19 3katA1 TRP 1460 HZ3 -0.01 -0.01 -0.00 -0.04 7.13 7.07 3katA1 TRP 1460 HH2 -0.46 -0.04 -0.02 -0.04 7.19 6.63 3katA1 GLU 1461 H 0.20 0.14 -0.20 -0.55 8.60 8.19 3katA1 GLU 1461 HA 0.14 0.02 0.37 -0.75 4.29 4.06 3katA1 GLU 1461 HB2 0.09 0.16 0.05 -0.04 2.09 2.35 3katA1 GLU 1461 HB3 0.07 -0.03 0.01 -0.04 1.99 2.00 3katA1 GLU 1461 HG2 0.06 -0.03 0.03 -0.04 2.34 2.36 3katA1 GLU 1461 HG3 0.10 -0.04 0.00 -0.04 2.34 2.36 3katA1 LYS 1462 H 0.09 0.17 -0.85 -0.55 8.42 7.27 3katA1 LYS 1462 HA 0.08 0.06 0.33 -0.75 4.32 4.04 3katA1 LYS 1462 HB2 0.07 0.10 0.03 -0.04 1.87 2.03 3katA1 LYS 1462 HB3 0.12 0.20 0.06 -0.04 1.79 2.13 3katA1 LYS 1462 HG2 0.13 -0.03 0.02 -0.04 1.46 1.53 3katA1 LYS 1462 HG3 0.07 -0.04 0.01 -0.04 1.46 1.46 3katA1 LYS 1462 HD2 0.06 0.02 -0.02 -0.04 1.69 1.71 3katA1 LYS 1462 HD3 0.15 0.01 0.00 -0.04 1.68 1.80 3katA1 LYS 1462 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 3katA1 LYS 1462 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.94