============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 1 0.840 -18.471 20.058 -5.648 -99.200 -91.000 PHE 4 1.000 -15.284 18.629 -9.260 -99.200 -91.000 HIS 10 0.900 -8.222 13.528 0.590 -99.200 -91.000 TYR 16 0.840 -4.880 9.080 -4.338 -99.200 -91.000 TRP 32 1.040 -4.436 -2.259 -3.493 -99.200 -91.000 TRP6 32 1.020 -2.600 -2.085 -2.036 -99.200 -91.000 HIS 38 0.900 6.432 -8.504 -5.287 -99.200 -91.000 HIS 40 0.900 -1.248 -8.320 -2.237 -99.200 -91.000 TYR 42 0.840 -0.937 -4.972 3.028 -99.200 -91.000 PHE 47 1.000 -6.279 -5.971 5.927 -99.200 -91.000 TYR 56 0.840 -7.340 2.446 -9.575 -99.200 -91.000 TRP 67 1.040 1.204 1.376 1.538 -99.200 -91.000 TRP6 67 1.020 1.127 -0.915 1.040 -99.200 -91.000 PHE 69 1.000 2.028 -5.396 -1.244 -99.200 -91.000 TRP 77 1.040 6.999 -2.334 1.004 -99.200 -91.000 TRP6 77 1.020 7.361 -0.097 1.630 -99.200 -91.000 TYR 79 0.840 6.610 4.945 1.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj4A1 TYR 1 HA 0.08 -0.04 0.16 -0.75 4.56 4.02 2kj4A1 TYR 1 HB2 0.06 0.01 0.06 -0.04 3.06 3.15 2kj4A1 TYR 1 HB3 0.07 0.04 -0.01 -0.04 2.98 3.04 2kj4A1 TYR 1 HD2 0.11 0.02 0.03 -0.04 7.15 7.27 2kj4A1 TYR 1 HE2 0.01 0.01 0.02 -0.04 6.85 6.85 2kj4A1 VAL 2 H 0.06 0.29 0.06 -0.55 8.24 8.11 2kj4A1 VAL 2 HA 0.07 0.19 0.33 -0.75 4.13 3.97 2kj4A1 VAL 2 HB 0.00 0.05 0.10 -0.04 2.12 2.23 2kj4A1 VAL 2 HG13 0.04 0.01 0.02 -0.04 0.97 1.00 2kj4A1 VAL 2 HG23 -0.01 0.00 -0.09 -0.04 0.95 0.81 2kj4A1 GLU 3 H -0.14 0.07 -0.71 -0.55 8.60 7.27 2kj4A1 GLU 3 HA -0.19 0.06 0.40 -0.75 4.29 3.81 2kj4A1 GLU 3 HB2 -0.83 0.01 -0.06 -0.04 2.09 1.18 2kj4A1 GLU 3 HB3 -0.45 -0.01 -0.00 -0.04 1.99 1.48 2kj4A1 GLU 3 HG2 -0.24 -0.01 -0.01 -0.04 2.34 2.04 2kj4A1 GLU 3 HG3 -0.17 0.01 -0.01 -0.04 2.34 2.13 2kj4A1 PHE 4 H -0.21 0.36 -0.31 -0.55 8.34 7.63 2kj4A1 PHE 4 HA -0.07 0.04 0.75 -0.75 4.62 4.58 2kj4A1 PHE 4 HB2 -0.09 0.11 0.19 -0.04 3.15 3.31 2kj4A1 PHE 4 HB3 -0.05 -0.07 0.06 -0.04 3.06 2.96 2kj4A1 PHE 4 HD2 -0.41 0.13 0.05 -0.04 7.28 7.01 2kj4A1 PHE 4 HE2 -0.53 -0.01 -0.00 -0.04 7.38 6.80 2kj4A1 PHE 4 HZ -0.16 -0.01 -0.01 -0.04 7.32 7.10 2kj4A1 SER 5 H 0.01 0.19 0.04 -0.55 8.46 8.15 2kj4A1 SER 5 HA 0.02 0.17 0.37 -0.75 4.49 4.31 2kj4A1 SER 5 HB2 -0.06 -0.13 0.02 -0.04 3.95 3.74 2kj4A1 SER 5 HB3 -0.09 -0.00 -0.02 -0.04 3.93 3.78 2kj4A1 GLU 6 H 0.08 -0.06 -0.17 -0.55 8.60 7.91 2kj4A1 GLU 6 HA 0.10 -0.07 0.32 -0.75 4.29 3.90 2kj4A1 GLU 6 HB2 0.13 0.04 -0.17 -0.04 2.09 2.05 2kj4A1 GLU 6 HB3 0.25 0.28 0.18 -0.04 1.99 2.66 2kj4A1 GLU 6 HG2 0.14 0.04 -0.06 -0.04 2.34 2.42 2kj4A1 GLU 6 HG3 0.13 -0.20 -0.12 -0.04 2.34 2.12 2kj4A1 GLU 7 H 0.10 0.11 0.06 -0.55 8.60 8.32 2kj4A1 GLU 7 HA 0.36 0.30 0.79 -0.75 4.29 4.99 2kj4A1 GLU 7 HB2 0.08 -0.02 0.11 -0.04 2.09 2.23 2kj4A1 GLU 7 HB3 0.15 0.06 0.19 -0.04 1.99 2.34 2kj4A1 GLU 7 HG2 0.13 0.04 -0.12 -0.04 2.34 2.35 2kj4A1 GLU 7 HG3 0.08 -0.12 -0.15 -0.04 2.34 2.11 2kj4A1 CYS 8 H 0.08 0.09 -0.39 -0.55 8.50 7.74 2kj4A1 CYS 8 HA -0.03 0.27 0.77 -0.75 4.58 4.83 2kj4A1 CYS 8 HB2 -0.00 -0.07 -0.43 -0.04 2.97 2.43 2kj4A1 CYS 8 HB3 0.02 -0.03 -0.25 -0.04 2.97 2.68 2kj4A1 MET 9 H -0.06 0.49 0.05 -0.55 8.47 8.39 2kj4A1 MET 9 HA -0.20 0.11 0.77 -0.75 4.52 4.45 2kj4A1 MET 9 HB2 -0.04 -0.09 0.25 -0.04 2.15 2.22 2kj4A1 MET 9 HB3 -0.04 0.04 -0.18 -0.04 2.03 1.80 2kj4A1 MET 9 HG2 -0.11 -0.02 -0.02 -0.04 2.63 2.44 2kj4A1 MET 9 HG3 -0.12 0.13 -0.06 -0.04 2.56 2.47 2kj4A1 MET 9 HE3 0.00 0.10 -0.04 -0.04 2.10 2.12 2kj4A1 HIS 10 H -0.41 0.29 0.11 -0.55 8.41 7.85 2kj4A1 HIS 10 HA 0.03 0.10 0.85 -0.75 4.63 4.86 2kj4A1 HIS 10 HB2 0.03 -0.01 -0.02 -0.04 3.26 3.23 2kj4A1 HIS 10 HB3 0.04 0.08 -0.00 -0.04 3.20 3.27 2kj4A1 HIS 10 HD2 0.06 -0.21 -0.07 -0.04 6.97 6.71 2kj4A1 HIS 10 HE1 0.07 0.29 0.12 -0.04 7.75 8.19 2kj4A1 GLY 11 H 0.10 0.03 0.06 -0.55 8.43 8.07 2kj4A1 GLY 11 HA2 0.05 0.09 0.32 -0.51 4.01 3.96 2kj4A1 GLY 11 HA3 0.07 0.03 0.63 -0.51 4.01 4.23 2kj4A1 SER 12 H 0.04 0.12 0.20 -0.55 8.46 8.28 2kj4A1 SER 12 HA 0.03 0.26 0.60 -0.75 4.49 4.62 2kj4A1 SER 12 HB2 0.03 -0.09 0.05 -0.04 3.95 3.90 2kj4A1 SER 12 HB3 0.04 0.20 0.06 -0.04 3.93 4.18 2kj4A1 GLY 13 H 0.05 0.23 -0.29 -0.55 8.43 7.87 2kj4A1 GLY 13 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 2kj4A1 GLY 13 HA3 -0.01 0.25 0.75 -0.51 4.01 4.49 2kj4A1 GLU 14 H 0.05 -0.05 -0.06 -0.55 8.60 7.99 2kj4A1 GLU 14 HA -0.01 0.22 0.56 -0.75 4.29 4.31 2kj4A1 GLU 14 HB2 0.03 -0.12 0.13 -0.04 2.09 2.09 2kj4A1 GLU 14 HB3 -0.01 0.11 0.13 -0.04 1.99 2.18 2kj4A1 GLU 14 HG2 -0.01 0.17 0.02 -0.04 2.34 2.49 2kj4A1 GLU 14 HG3 0.02 -0.19 0.05 -0.04 2.34 2.17 2kj4A1 ASN 15 H 0.12 -0.02 -0.18 -0.55 8.53 7.90 2kj4A1 ASN 15 HA 0.07 0.23 0.47 -0.75 4.76 4.76 2kj4A1 ASN 15 HB2 0.23 -0.03 0.05 -0.04 2.88 3.10 2kj4A1 ASN 15 HB3 0.09 0.03 0.16 -0.04 2.79 3.03 2kj4A1 ASN 15 HD21 0.08 -0.08 0.04 -0.04 7.03 7.02 2kj4A1 ASN 15 HD22 0.03 0.02 -0.01 -0.04 7.74 7.74 2kj4A1 TYR 16 H 0.16 0.34 -0.71 -0.55 8.29 7.52 2kj4A1 TYR 16 HA 0.06 0.10 0.79 -0.75 4.56 4.75 2kj4A1 TYR 16 HB2 -0.15 -0.06 0.14 -0.04 3.06 2.94 2kj4A1 TYR 16 HB3 -0.04 0.23 0.24 -0.04 2.98 3.37 2kj4A1 TYR 16 HD2 -0.06 0.27 0.05 -0.04 7.15 7.37 2kj4A1 TYR 16 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.75 2kj4A1 ASP 17 H -0.16 0.25 0.15 -0.55 8.40 8.09 2kj4A1 ASP 17 HA -0.10 0.32 0.89 -0.75 4.63 4.99 2kj4A1 ASP 17 HB2 -0.02 0.04 -0.06 -0.04 2.71 2.63 2kj4A1 ASP 17 HB3 -0.07 -0.05 0.13 -0.04 2.70 2.67 2kj4A1 GLY 18 H -1.24 0.09 -0.45 -0.55 8.43 6.29 2kj4A1 GLY 18 HA2 -0.39 0.06 0.47 -0.51 4.01 3.64 2kj4A1 GLY 18 HA3 -0.88 -0.01 0.27 -0.51 4.01 2.88 2kj4A1 LYS 19 H -0.28 0.09 0.10 -0.55 8.42 7.77 2kj4A1 LYS 19 HA -1.54 0.35 0.85 -0.75 4.32 3.22 2kj4A1 LYS 19 HB2 -0.75 -0.02 0.13 -0.04 1.87 1.19 2kj4A1 LYS 19 HB3 -0.45 0.07 -0.04 -0.04 1.79 1.34 2kj4A1 LYS 19 HG2 -0.17 -0.03 -0.02 -0.04 1.46 1.20 2kj4A1 LYS 19 HG3 -0.13 0.00 0.03 -0.04 1.46 1.32 2kj4A1 LYS 19 HD2 -0.16 0.06 0.04 -0.04 1.69 1.59 2kj4A1 LYS 19 HD3 -0.16 -0.06 0.05 -0.04 1.68 1.48 2kj4A1 LYS 19 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 2kj4A1 LYS 19 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 2kj4A1 ILE 20 H -0.05 0.12 -0.30 -0.55 8.25 7.46 2kj4A1 ILE 20 HA 0.01 0.03 0.74 -0.75 4.18 4.21 2kj4A1 ILE 20 HB 0.24 0.01 0.10 -0.04 1.89 2.20 2kj4A1 ILE 20 HG12 0.05 -0.01 0.08 -0.04 1.49 1.57 2kj4A1 ILE 20 HG13 0.04 -0.07 -0.01 -0.04 1.21 1.13 2kj4A1 ILE 20 HG23 0.08 -0.02 -0.07 -0.04 0.93 0.88 2kj4A1 ILE 20 HD13 0.07 0.02 0.01 -0.04 0.88 0.95 2kj4A1 SER 21 H 0.09 0.15 0.26 -0.55 8.46 8.41 2kj4A1 SER 21 HA 0.20 0.44 0.85 -0.75 4.49 5.23 2kj4A1 SER 21 HB2 0.12 -0.04 0.16 -0.04 3.95 4.15 2kj4A1 SER 21 HB3 0.37 -0.01 -0.11 -0.04 3.93 4.15 2kj4A1 LYS 22 H 0.07 0.05 -0.00 -0.55 8.42 7.99 2kj4A1 LYS 22 HA 0.05 0.47 1.09 -0.75 4.32 5.17 2kj4A1 LYS 22 HB2 0.04 -0.05 0.07 -0.04 1.87 1.89 2kj4A1 LYS 22 HB3 0.03 -0.02 -0.08 -0.04 1.79 1.68 2kj4A1 LYS 22 HG2 0.05 -0.14 -0.37 -0.04 1.46 0.96 2kj4A1 LYS 22 HG3 0.04 -0.02 -0.06 -0.04 1.46 1.38 2kj4A1 LYS 22 HD2 0.03 0.21 -0.22 -0.04 1.69 1.67 2kj4A1 LYS 22 HD3 0.03 0.04 -0.29 -0.04 1.68 1.43 2kj4A1 LYS 22 HE2 0.04 -0.03 -0.08 -0.04 2.99 2.88 2kj4A1 LYS 22 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.91 2kj4A1 THR 23 H 0.04 0.39 0.11 -0.55 8.28 8.27 2kj4A1 THR 23 HA 0.07 0.19 0.18 -0.75 4.39 4.08 2kj4A1 THR 23 HB 0.09 0.16 0.09 -0.04 4.32 4.63 2kj4A1 THR 23 HG23 0.06 0.07 -0.31 -0.04 1.22 1.00 2kj4A1 MET 24 H 0.10 0.85 0.36 -0.55 8.47 9.23 2kj4A1 MET 24 HA 0.04 0.08 0.44 -0.75 4.52 4.33 2kj4A1 MET 24 HB2 0.04 0.05 0.02 -0.04 2.15 2.22 2kj4A1 MET 24 HB3 0.11 -0.02 -0.26 -0.04 2.03 1.82 2kj4A1 MET 24 HG2 0.12 -0.01 -0.04 -0.04 2.63 2.65 2kj4A1 MET 24 HG3 0.09 -0.08 0.10 -0.04 2.56 2.63 2kj4A1 MET 24 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05 2kj4A1 SER 25 H 0.04 0.01 -0.18 -0.55 8.46 7.79 2kj4A1 SER 25 HA 0.02 0.29 0.84 -0.75 4.49 4.88 2kj4A1 SER 25 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 2kj4A1 SER 25 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 2kj4A1 GLY 26 H 0.03 0.29 -0.66 -0.55 8.43 7.55 2kj4A1 GLY 26 HA2 0.03 0.12 0.18 -0.51 4.01 3.83 2kj4A1 GLY 26 HA3 0.02 0.13 0.53 -0.51 4.01 4.18 2kj4A1 LEU 27 H 0.03 -0.13 -0.15 -0.55 8.37 7.57 2kj4A1 LEU 27 HA 0.02 0.20 0.59 -0.75 4.35 4.41 2kj4A1 LEU 27 HB2 0.03 -0.08 -0.04 -0.04 1.64 1.51 2kj4A1 LEU 27 HB3 0.03 0.04 0.05 -0.04 1.64 1.71 2kj4A1 LEU 27 HG 0.02 -0.07 -0.15 -0.04 1.64 1.40 2kj4A1 LEU 27 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 2kj4A1 LEU 27 HD23 0.01 0.04 -0.07 -0.04 0.89 0.83 2kj4A1 GLU 28 H 0.02 0.09 0.16 -0.55 8.60 8.32 2kj4A1 GLU 28 HA 0.03 0.19 0.60 -0.75 4.29 4.35 2kj4A1 GLU 28 HB2 0.02 -0.01 0.13 -0.04 2.09 2.18 2kj4A1 GLU 28 HB3 0.02 -0.11 0.16 -0.04 1.99 2.01 2kj4A1 GLU 28 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.25 2kj4A1 GLU 28 HG3 0.00 0.29 -0.11 -0.04 2.34 2.48 2kj4A1 CYS 29 H 0.02 0.69 0.40 -0.55 8.50 9.05 2kj4A1 CYS 29 HA -0.01 0.19 0.75 -0.75 4.58 4.75 2kj4A1 CYS 29 HB2 -0.02 -0.16 -0.10 -0.04 2.97 2.65 2kj4A1 CYS 29 HB3 -0.02 0.26 0.19 -0.04 2.97 3.36 2kj4A1 GLN 30 H -0.07 0.74 0.18 -0.55 8.47 8.78 2kj4A1 GLN 30 HA -0.05 0.03 0.65 -0.75 4.36 4.24 2kj4A1 GLN 30 HB2 0.06 0.04 -0.30 -0.04 2.15 1.91 2kj4A1 GLN 30 HB3 0.06 -0.11 -0.11 -0.04 2.02 1.82 2kj4A1 GLN 30 HG2 -0.04 0.21 -0.47 -0.04 2.40 2.06 2kj4A1 GLN 30 HG3 -0.04 0.16 -0.03 -0.04 2.39 2.44 2kj4A1 GLN 30 HE21 -0.14 -0.07 -0.67 -0.04 6.97 6.05 2kj4A1 GLN 30 HE22 -0.24 0.65 -0.34 -0.04 7.69 7.71 2kj4A1 ALA 31 H -0.09 0.12 0.11 -0.55 8.40 7.99 2kj4A1 ALA 31 HA -0.21 0.18 0.30 -0.75 4.34 3.86 2kj4A1 ALA 31 HB3 -0.04 -0.03 -0.02 -0.04 1.41 1.28 2kj4A1 TRP 32 H -0.06 0.77 0.32 -0.55 7.97 8.45 2kj4A1 TRP 32 HA 0.24 0.10 0.39 -0.75 4.62 4.60 2kj4A1 TRP 32 HB2 0.04 -0.06 -0.09 -0.04 3.23 3.08 2kj4A1 TRP 32 HB3 0.08 0.04 0.03 -0.04 3.23 3.34 2kj4A1 TRP 32 HD1 -0.05 0.06 -0.36 -0.04 7.22 6.83 2kj4A1 TRP 32 HE1 -0.08 0.67 0.11 -0.04 10.20 10.86 2kj4A1 TRP 32 HE3 -0.11 0.04 0.05 -0.04 7.59 7.53 2kj4A1 TRP 32 HZ2 -0.55 0.04 0.24 -0.04 7.44 7.13 2kj4A1 TRP 32 HZ3 -0.70 -0.08 -0.04 -0.04 7.13 6.27 2kj4A1 TRP 32 HH2 -2.41 -0.04 -0.12 -0.04 7.19 4.58 2kj4A1 ASP 33 H 0.19 0.02 -0.32 -0.55 8.40 7.74 2kj4A1 ASP 33 HA 0.17 0.12 0.53 -0.75 4.63 4.70 2kj4A1 ASP 33 HB2 0.06 -0.01 0.14 -0.04 2.71 2.86 2kj4A1 ASP 33 HB3 0.11 0.00 0.07 -0.04 2.70 2.84 2kj4A1 SER 34 H 0.08 0.57 -0.59 -0.55 8.46 7.97 2kj4A1 SER 34 HA -0.04 0.12 0.92 -0.75 4.49 4.75 2kj4A1 SER 34 HB2 -0.03 -0.09 -0.05 -0.04 3.95 3.74 2kj4A1 SER 34 HB3 -0.05 0.22 0.07 -0.04 3.93 4.13 2kj4A1 GLN 35 H -0.10 0.09 0.09 -0.55 8.47 8.01 2kj4A1 GLN 35 HA -0.39 0.39 0.81 -0.75 4.36 4.41 2kj4A1 GLN 35 HB2 -0.09 -0.03 -0.00 -0.04 2.15 1.98 2kj4A1 GLN 35 HB3 -0.13 -0.06 0.13 -0.04 2.02 1.92 2kj4A1 GLN 35 HG2 -0.09 -0.02 -0.24 -0.04 2.40 2.01 2kj4A1 GLN 35 HG3 -0.06 -0.04 -0.04 -0.04 2.39 2.21 2kj4A1 GLN 35 HE21 -0.01 -0.08 -0.21 -0.04 6.97 6.63 2kj4A1 GLN 35 HE22 0.08 0.08 -0.11 -0.04 7.69 7.69 2kj4A1 SER 36 H -0.11 0.08 -0.13 -0.55 8.46 7.75 2kj4A1 SER 36 HA -0.10 0.26 0.73 -0.75 4.49 4.63 2kj4A1 SER 36 HB2 -0.06 -0.03 0.08 -0.04 3.95 3.90 2kj4A1 SER 36 HB3 -0.06 0.04 0.02 -0.04 3.93 3.89 2kj4A1 PRO 37 HA -0.12 0.02 0.35 -0.51 4.44 4.18 2kj4A1 PRO 37 HB2 -0.39 0.04 -0.10 -0.04 2.28 1.78 2kj4A1 PRO 37 HB3 -0.15 -0.01 0.06 -0.04 2.02 1.88 2kj4A1 PRO 37 HG2 -0.28 0.10 0.04 -0.04 2.03 1.85 2kj4A1 PRO 37 HG3 -0.09 0.15 -0.12 -0.04 2.03 1.93 2kj4A1 PRO 37 HD2 0.00 0.16 0.45 -0.04 3.68 4.25 2kj4A1 PRO 37 HD3 -0.05 0.05 0.03 -0.04 3.65 3.64 2kj4A1 HIS 38 H -0.07 0.21 -0.28 -0.55 8.41 7.73 2kj4A1 HIS 38 HA -0.03 0.04 0.43 -0.75 4.63 4.32 2kj4A1 HIS 38 HB2 -0.05 0.03 0.02 -0.04 3.26 3.22 2kj4A1 HIS 38 HB3 -0.04 -0.02 -0.14 -0.04 3.20 2.96 2kj4A1 HIS 38 HD2 0.06 -0.05 -0.05 -0.04 6.97 6.89 2kj4A1 HIS 38 HE1 0.06 0.50 -0.21 -0.04 7.75 8.05 2kj4A1 ALA 39 H 0.02 0.12 0.20 -0.55 8.40 8.19 2kj4A1 ALA 39 HA -0.13 0.07 0.67 -0.75 4.34 4.20 2kj4A1 ALA 39 HB3 -0.00 -0.00 0.14 -0.04 1.41 1.50 2kj4A1 HIS 40 H -0.20 0.26 0.24 -0.55 8.41 8.17 2kj4A1 HIS 40 HA 0.06 0.19 0.98 -0.75 4.63 5.11 2kj4A1 HIS 40 HB2 0.04 -0.13 0.03 -0.04 3.26 3.16 2kj4A1 HIS 40 HB3 -0.62 0.08 -0.25 -0.04 3.20 2.37 2kj4A1 HIS 40 HD2 0.17 -0.21 -0.43 -0.04 6.97 6.45 2kj4A1 HIS 40 HE1 -0.03 0.01 -0.05 -0.04 7.75 7.63 2kj4A1 GLY 41 H 0.34 0.17 0.10 -0.55 8.43 8.49 2kj4A1 GLY 41 HA2 0.17 0.20 0.68 -0.51 4.01 4.55 2kj4A1 GLY 41 HA3 0.13 0.02 0.34 -0.51 4.01 4.00 2kj4A1 TYR 42 H 0.49 0.15 -0.54 -0.55 8.29 7.83 2kj4A1 TYR 42 HA 0.46 0.17 0.80 -0.75 4.56 5.23 2kj4A1 TYR 42 HB2 0.01 0.05 0.12 -0.04 3.06 3.20 2kj4A1 TYR 42 HB3 0.23 0.03 0.07 -0.04 2.98 3.27 2kj4A1 TYR 42 HD2 0.19 -0.04 -0.05 -0.04 7.15 7.21 2kj4A1 TYR 42 HE2 0.27 -0.04 -0.05 -0.04 6.85 6.99 2kj4A1 ILE 43 H 0.14 0.41 -0.22 -0.55 8.25 8.02 2kj4A1 ILE 43 HA 0.22 0.35 0.72 -0.75 4.18 4.72 2kj4A1 ILE 43 HB -0.07 -0.16 0.12 -0.04 1.89 1.74 2kj4A1 ILE 43 HG12 0.08 0.06 -0.16 -0.04 1.49 1.43 2kj4A1 ILE 43 HG13 0.01 -0.02 -0.00 -0.04 1.21 1.16 2kj4A1 ILE 43 HG23 0.03 -0.06 -0.01 -0.04 0.93 0.85 2kj4A1 ILE 43 HD13 0.14 0.05 -0.10 -0.04 0.88 0.93 2kj4A1 PRO 44 HA 0.08 0.13 0.22 -0.51 4.44 4.35 2kj4A1 PRO 44 HB2 0.06 -0.04 -0.05 -0.04 2.28 2.21 2kj4A1 PRO 44 HB3 0.06 0.37 0.15 -0.04 2.02 2.55 2kj4A1 PRO 44 HG2 0.15 -0.06 -0.06 -0.04 2.03 2.01 2kj4A1 PRO 44 HG3 0.22 0.06 -0.16 -0.04 2.03 2.12 2kj4A1 PRO 44 HD2 0.12 0.02 0.14 -0.04 3.68 3.92 2kj4A1 PRO 44 HD3 0.27 0.59 0.16 -0.04 3.65 4.63 2kj4A1 SER 45 H 0.01 0.06 -0.60 -0.55 8.46 7.38 2kj4A1 SER 45 HA -0.01 0.14 0.51 -0.75 4.49 4.36 2kj4A1 SER 45 HB2 -0.03 -0.01 -0.02 -0.04 3.95 3.85 2kj4A1 SER 45 HB3 -0.03 0.02 0.03 -0.04 3.93 3.91 2kj4A1 LYS 46 H -0.16 0.30 -0.16 -0.55 8.42 7.84 2kj4A1 LYS 46 HA -0.20 0.18 0.78 -0.75 4.32 4.32 2kj4A1 LYS 46 HB2 -0.44 -0.01 0.12 -0.04 1.87 1.50 2kj4A1 LYS 46 HB3 -0.26 -0.07 0.05 -0.04 1.79 1.47 2kj4A1 LYS 46 HG2 -0.47 0.21 0.20 -0.04 1.46 1.36 2kj4A1 LYS 46 HG3 -1.96 0.01 -0.13 -0.04 1.46 -0.66 2kj4A1 LYS 46 HD2 -0.21 -0.07 0.07 -0.04 1.69 1.43 2kj4A1 LYS 46 HD3 -0.28 0.32 0.19 -0.04 1.68 1.87 2kj4A1 LYS 46 HE2 -0.52 -0.00 0.03 -0.04 2.99 2.46 2kj4A1 LYS 46 HE3 -0.33 -0.03 0.04 -0.04 2.99 2.63 2kj4A1 PHE 47 H -0.12 0.23 -0.25 -0.55 8.34 7.65 2kj4A1 PHE 47 HA -0.03 0.18 0.74 -0.75 4.62 4.74 2kj4A1 PHE 47 HB2 -0.06 0.02 0.05 -0.04 3.15 3.12 2kj4A1 PHE 47 HB3 -0.07 -0.05 0.09 -0.04 3.06 3.00 2kj4A1 PHE 47 HD2 -0.03 0.01 -0.03 -0.04 7.28 7.18 2kj4A1 PHE 47 HE2 -0.18 0.03 -0.01 -0.04 7.38 7.17 2kj4A1 PHE 47 HZ -0.15 -0.02 -0.03 -0.04 7.32 7.08 2kj4A1 PRO 48 HA 0.02 0.24 0.43 -0.51 4.44 4.61 2kj4A1 PRO 48 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 2kj4A1 PRO 48 HB3 0.00 0.13 0.13 -0.04 2.02 2.24 2kj4A1 PRO 48 HG2 0.01 -0.07 0.06 -0.04 2.03 1.99 2kj4A1 PRO 48 HG3 -0.01 0.11 0.02 -0.04 2.03 2.11 2kj4A1 PRO 48 HD2 0.03 0.12 -0.14 -0.04 3.68 3.66 2kj4A1 PRO 48 HD3 -0.03 0.24 -0.60 -0.04 3.65 3.22 2kj4A1 ASN 49 H 0.04 0.19 -0.11 -0.55 8.53 8.10 2kj4A1 ASN 49 HA 0.01 0.09 0.31 -0.75 4.76 4.42 2kj4A1 ASN 49 HB2 0.01 0.02 0.08 -0.04 2.88 2.95 2kj4A1 ASN 49 HB3 0.02 -0.00 0.08 -0.04 2.79 2.84 2kj4A1 ASN 49 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.95 2kj4A1 ASN 49 HD22 0.03 0.02 -0.06 -0.04 7.74 7.70 2kj4A1 LYS 50 H 0.02 0.19 -0.71 -0.55 8.42 7.36 2kj4A1 LYS 50 HA -0.04 0.18 0.64 -0.75 4.32 4.35 2kj4A1 LYS 50 HB2 -0.07 0.11 0.02 -0.04 1.87 1.89 2kj4A1 LYS 50 HB3 -0.15 -0.01 0.14 -0.04 1.79 1.74 2kj4A1 LYS 50 HG2 -0.00 -0.12 -0.11 -0.04 1.46 1.18 2kj4A1 LYS 50 HG3 -0.14 -0.03 0.01 -0.04 1.46 1.26 2kj4A1 LYS 50 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.60 2kj4A1 LYS 50 HD3 -0.10 0.07 0.22 -0.04 1.68 1.83 2kj4A1 LYS 50 HE2 -0.04 0.08 0.06 -0.04 2.99 3.05 2kj4A1 LYS 50 HE3 -0.02 -0.05 -0.21 -0.04 2.99 2.67 2kj4A1 ASN 51 H -0.03 0.35 -0.41 -0.55 8.53 7.90 2kj4A1 ASN 51 HA -0.02 0.04 0.23 -0.75 4.76 4.26 2kj4A1 ASN 51 HB2 -0.03 0.09 -0.37 -0.04 2.88 2.53 2kj4A1 ASN 51 HB3 -0.02 -0.00 0.25 -0.04 2.79 2.98 2kj4A1 ASN 51 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 2kj4A1 ASN 51 HD22 0.00 -0.06 -0.01 -0.04 7.74 7.64 2kj4A1 LEU 52 H -0.08 0.14 -0.19 -0.55 8.37 7.69 2kj4A1 LEU 52 HA -0.50 0.13 0.37 -0.75 4.35 3.60 2kj4A1 LEU 52 HB2 -0.20 0.05 0.00 -0.04 1.64 1.44 2kj4A1 LEU 52 HB3 -0.08 -0.08 0.14 -0.04 1.64 1.57 2kj4A1 LEU 52 HG -0.62 0.00 -0.10 -0.04 1.64 0.89 2kj4A1 LEU 52 HD13 -1.47 0.00 -0.05 -0.04 0.93 -0.62 2kj4A1 LEU 52 HD23 0.11 -0.02 -0.28 -0.04 0.89 0.66 2kj4A1 LYS 53 H -0.04 0.38 0.31 -0.55 8.42 8.52 2kj4A1 LYS 53 HA 0.10 0.09 0.95 -0.75 4.32 4.69 2kj4A1 LYS 53 HB2 0.10 0.09 -0.04 -0.04 1.87 1.97 2kj4A1 LYS 53 HB3 0.03 -0.11 -0.00 -0.04 1.79 1.67 2kj4A1 LYS 53 HG2 0.03 -0.01 -0.24 -0.04 1.46 1.19 2kj4A1 LYS 53 HG3 0.01 0.02 -0.89 -0.04 1.46 0.55 2kj4A1 LYS 53 HD2 0.05 -0.06 -0.07 -0.04 1.69 1.57 2kj4A1 LYS 53 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.53 2kj4A1 LYS 53 HE2 0.02 0.09 0.01 -0.04 2.99 3.07 2kj4A1 LYS 53 HE3 0.09 0.03 -0.02 -0.04 2.99 3.06 2kj4A1 LYS 54 H 0.03 0.11 0.16 -0.55 8.42 8.17 2kj4A1 LYS 54 HA -0.12 0.02 0.33 -0.75 4.32 3.79 2kj4A1 LYS 54 HB2 -1.22 0.21 -0.03 -0.04 1.87 0.78 2kj4A1 LYS 54 HB3 -0.76 -0.11 0.18 -0.04 1.79 1.06 2kj4A1 LYS 54 HG2 -0.18 -0.03 -0.06 -0.04 1.46 1.14 2kj4A1 LYS 54 HG3 -0.48 0.07 -0.04 -0.04 1.46 0.98 2kj4A1 LYS 54 HD2 -0.18 0.01 0.04 -0.04 1.69 1.52 2kj4A1 LYS 54 HD3 -0.12 -0.04 0.08 -0.04 1.68 1.56 2kj4A1 LYS 54 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.93 2kj4A1 LYS 54 HE3 -0.03 0.01 0.02 -0.04 2.99 2.94 2kj4A1 ASN 55 H -0.39 0.16 0.08 -0.55 8.53 7.83 2kj4A1 ASN 55 HA -0.36 0.25 0.62 -0.75 4.76 4.51 2kj4A1 ASN 55 HB2 -0.13 0.12 -0.39 -0.04 2.88 2.44 2kj4A1 ASN 55 HB3 -0.13 -0.14 -0.14 -0.04 2.79 2.34 2kj4A1 ASN 55 HD21 -0.01 0.35 0.15 -0.04 7.03 7.48 2kj4A1 ASN 55 HD22 0.04 -0.08 0.07 -0.04 7.74 7.73 2kj4A1 TYR 56 H 0.13 0.30 -0.21 -0.55 8.29 7.97 2kj4A1 TYR 56 HA 0.11 0.21 0.53 -0.75 4.56 4.65 2kj4A1 TYR 56 HB2 0.19 0.14 0.07 -0.04 3.06 3.42 2kj4A1 TYR 56 HB3 0.13 0.20 -0.09 -0.04 2.98 3.19 2kj4A1 TYR 56 HD2 0.05 0.09 -0.34 -0.04 7.15 6.92 2kj4A1 TYR 56 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 2kj4A1 CYS 57 H 0.27 0.63 0.21 -0.55 8.50 9.07 2kj4A1 CYS 57 HA 0.18 0.11 0.42 -0.75 4.58 4.53 2kj4A1 CYS 57 HB2 0.12 -0.05 0.06 -0.04 2.97 3.06 2kj4A1 CYS 57 HB3 0.05 -0.05 -0.20 -0.04 2.97 2.72 2kj4A1 ARG 58 H 0.14 0.35 0.45 -0.55 8.46 8.85 2kj4A1 ARG 58 HA 0.04 0.34 1.00 -0.75 4.34 4.97 2kj4A1 ARG 58 HB2 -0.65 -0.12 0.06 -0.04 1.90 1.14 2kj4A1 ARG 58 HB3 -0.29 0.04 0.07 -0.04 1.80 1.58 2kj4A1 ARG 58 HG2 0.35 0.37 -0.24 -0.04 1.67 2.11 2kj4A1 ARG 58 HG3 -0.14 -0.15 0.07 -0.04 1.67 1.42 2kj4A1 ARG 58 HD2 0.15 0.23 -0.03 -0.04 3.22 3.53 2kj4A1 ARG 58 HD3 0.22 -0.10 -0.19 -0.04 3.22 3.11 2kj4A1 ASN 59 H -0.15 0.40 0.06 -0.55 8.53 8.29 2kj4A1 ASN 59 HA -0.25 0.11 0.82 -0.75 4.76 4.68 2kj4A1 ASN 59 HB2 0.01 0.08 -0.24 -0.04 2.88 2.68 2kj4A1 ASN 59 HB3 -0.00 -0.06 -0.30 -0.04 2.79 2.38 2kj4A1 ASN 59 HD21 0.08 0.35 -0.25 -0.04 7.03 7.17 2kj4A1 ASN 59 HD22 0.11 0.30 -0.22 -0.04 7.74 7.89 2kj4A1 PRO 60 HA -0.16 0.24 0.78 -0.51 4.44 4.78 2kj4A1 PRO 60 HB2 -0.33 0.03 -0.04 -0.04 2.28 1.90 2kj4A1 PRO 60 HB3 -0.34 0.11 0.04 -0.04 2.02 1.79 2kj4A1 PRO 60 HG2 0.08 -0.02 0.06 -0.04 2.03 2.11 2kj4A1 PRO 60 HG3 -0.56 0.11 -0.01 -0.04 2.03 1.53 2kj4A1 PRO 60 HD2 -0.03 0.01 0.15 -0.04 3.68 3.76 2kj4A1 PRO 60 HD3 -0.76 0.25 -0.22 -0.04 3.65 2.88 2kj4A1 ASP 61 H 0.10 0.15 0.04 -0.55 8.40 8.14 2kj4A1 ASP 61 HA -0.11 0.19 0.40 -0.75 4.63 4.36 2kj4A1 ASP 61 HB2 -0.03 0.05 0.06 -0.04 2.71 2.75 2kj4A1 ASP 61 HB3 -0.00 0.02 0.00 -0.04 2.70 2.67 2kj4A1 ARG 62 H 0.04 -0.01 -0.61 -0.55 8.46 7.33 2kj4A1 ARG 62 HA 0.04 0.04 0.22 -0.75 4.34 3.88 2kj4A1 ARG 62 HB2 -0.01 0.15 0.19 -0.04 1.90 2.19 2kj4A1 ARG 62 HB3 0.01 -0.01 0.12 -0.04 1.80 1.88 2kj4A1 ARG 62 HG2 -0.00 -0.04 -0.04 -0.04 1.67 1.54 2kj4A1 ARG 62 HG3 -0.00 -0.03 -0.08 -0.04 1.67 1.52 2kj4A1 ARG 62 HD2 -0.03 0.01 -0.49 -0.04 3.22 2.66 2kj4A1 ARG 62 HD3 -0.03 0.06 -0.30 -0.04 3.22 2.91 2kj4A1 ASP 63 H 0.15 -0.06 -0.11 -0.55 8.40 7.83 2kj4A1 ASP 63 HA -0.03 0.20 0.69 -0.75 4.63 4.74 2kj4A1 ASP 63 HB2 -0.07 -0.06 0.03 -0.04 2.71 2.57 2kj4A1 ASP 63 HB3 0.20 0.25 -0.00 -0.04 2.70 3.11 2kj4A1 LEU 64 H 0.12 0.10 0.11 -0.55 8.37 8.16 2kj4A1 LEU 64 HA 0.05 0.11 0.27 -0.75 4.35 4.02 2kj4A1 LEU 64 HB2 0.08 -0.02 0.07 -0.04 1.64 1.73 2kj4A1 LEU 64 HB3 0.01 0.02 0.09 -0.04 1.64 1.72 2kj4A1 LEU 64 HG 0.05 -0.04 0.07 -0.04 1.64 1.68 2kj4A1 LEU 64 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 2kj4A1 LEU 64 HD23 0.02 0.02 -0.03 -0.04 0.89 0.85 2kj4A1 ARG 65 H 0.27 0.08 -0.33 -0.55 8.46 7.92 2kj4A1 ARG 65 HA 0.09 0.23 0.53 -0.75 4.34 4.44 2kj4A1 ARG 65 HB2 -0.00 0.07 -0.15 -0.04 1.90 1.78 2kj4A1 ARG 65 HB3 0.15 -0.16 -0.03 -0.04 1.80 1.71 2kj4A1 ARG 65 HG2 0.16 0.27 0.10 -0.04 1.67 2.16 2kj4A1 ARG 65 HG3 0.02 0.02 0.18 -0.04 1.67 1.85 2kj4A1 ARG 65 HD2 -0.07 -0.17 -0.03 -0.04 3.22 2.91 2kj4A1 ARG 65 HD3 -0.00 -0.03 0.18 -0.04 3.22 3.32 2kj4A1 PRO 66 HA 0.10 0.06 0.44 -0.51 4.44 4.52 2kj4A1 PRO 66 HB2 -0.07 -0.04 -0.14 -0.04 2.28 1.98 2kj4A1 PRO 66 HB3 -0.04 0.11 -0.33 -0.04 2.02 1.72 2kj4A1 PRO 66 HG2 -0.12 0.02 0.07 -0.04 2.03 1.95 2kj4A1 PRO 66 HG3 0.00 0.03 -0.04 -0.04 2.03 1.98 2kj4A1 PRO 66 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 2kj4A1 PRO 66 HD3 0.03 0.37 0.18 -0.04 3.65 4.19 2kj4A1 TRP 67 H -0.21 0.70 0.32 -0.55 7.97 8.24 2kj4A1 TRP 67 HA 0.08 -0.07 0.86 -0.75 4.62 4.74 2kj4A1 TRP 67 HB2 -0.13 0.18 0.21 -0.04 3.23 3.45 2kj4A1 TRP 67 HB3 -0.16 0.04 -0.23 -0.04 3.23 2.84 2kj4A1 TRP 67 HD1 -0.11 0.19 0.12 -0.04 7.22 7.37 2kj4A1 TRP 67 HE1 -0.21 -0.22 0.03 -0.04 10.20 9.76 2kj4A1 TRP 67 HE3 -0.37 0.15 -0.18 -0.04 7.59 7.15 2kj4A1 TRP 67 HZ2 -0.35 -0.08 -0.03 -0.04 7.44 6.94 2kj4A1 TRP 67 HZ3 -1.91 -0.00 -0.20 -0.04 7.13 4.98 2kj4A1 TRP 67 HH2 -1.65 -0.01 -0.07 -0.04 7.19 5.42 2kj4A1 CYS 68 H 0.44 0.74 0.34 -0.55 8.50 9.47 2kj4A1 CYS 68 HA -0.42 0.15 0.62 -0.75 4.58 4.17 2kj4A1 CYS 68 HB2 0.04 -0.10 -0.53 -0.04 2.97 2.34 2kj4A1 CYS 68 HB3 -0.05 0.03 -0.17 -0.04 2.97 2.74 2kj4A1 PHE 69 H -0.49 0.25 0.18 -0.55 8.34 7.74 2kj4A1 PHE 69 HA 0.20 0.07 1.09 -0.75 4.62 5.23 2kj4A1 PHE 69 HB2 -0.23 0.06 0.13 -0.04 3.15 3.06 2kj4A1 PHE 69 HB3 0.08 0.17 0.07 -0.04 3.06 3.35 2kj4A1 PHE 69 HD2 -0.17 0.22 0.01 -0.04 7.28 7.29 2kj4A1 PHE 69 HE2 -0.08 -0.04 -0.07 -0.04 7.38 7.16 2kj4A1 PHE 69 HZ 0.21 -0.07 -0.05 -0.04 7.32 7.37 2kj4A1 THR 70 H 0.23 0.65 0.17 -0.55 8.28 8.78 2kj4A1 THR 70 HA 0.09 0.16 0.77 -0.75 4.39 4.66 2kj4A1 THR 70 HB 0.12 0.47 0.01 -0.04 4.32 4.88 2kj4A1 THR 70 HG23 0.05 -0.08 -0.02 -0.04 1.22 1.13 2kj4A1 THR 71 H 0.06 0.56 0.23 -0.55 8.28 8.59 2kj4A1 THR 71 HA 0.07 0.14 0.64 -0.75 4.39 4.48 2kj4A1 THR 71 HB 0.02 -0.08 0.05 -0.04 4.32 4.27 2kj4A1 THR 71 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.20 2kj4A1 ASP 72 H 0.10 0.01 -0.23 -0.55 8.40 7.73 2kj4A1 ASP 72 HA 0.03 0.14 0.52 -0.75 4.63 4.57 2kj4A1 ASP 72 HB2 0.04 -0.00 0.09 -0.04 2.71 2.79 2kj4A1 ASP 72 HB3 0.06 0.03 0.12 -0.04 2.70 2.87 2kj4A1 PRO 73 HA -0.09 0.13 0.25 -0.51 4.44 4.23 2kj4A1 PRO 73 HB2 -0.00 0.02 -0.05 -0.04 2.28 2.21 2kj4A1 PRO 73 HB3 -0.05 0.05 0.09 -0.04 2.02 2.07 2kj4A1 PRO 73 HG2 0.00 -0.02 0.09 -0.04 2.03 2.06 2kj4A1 PRO 73 HG3 -0.01 0.06 0.10 -0.04 2.03 2.13 2kj4A1 PRO 73 HD2 0.01 -0.00 0.26 -0.04 3.68 3.91 2kj4A1 PRO 73 HD3 -0.01 0.30 0.27 -0.04 3.65 4.17 2kj4A1 ASN 74 H 0.05 0.01 -0.33 -0.55 8.53 7.71 2kj4A1 ASN 74 HA 0.05 0.13 0.45 -0.75 4.76 4.64 2kj4A1 ASN 74 HB2 0.01 0.00 0.03 -0.04 2.88 2.88 2kj4A1 ASN 74 HB3 0.01 -0.05 0.03 -0.04 2.79 2.74 2kj4A1 ASN 74 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2kj4A1 ASN 74 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 2kj4A1 LYS 75 H 0.07 0.02 -0.30 -0.55 8.42 7.66 2kj4A1 LYS 75 HA -0.08 0.10 0.69 -0.75 4.32 4.28 2kj4A1 LYS 75 HB2 -0.01 -0.09 0.02 -0.04 1.87 1.75 2kj4A1 LYS 75 HB3 0.00 -0.02 -0.03 -0.04 1.79 1.70 2kj4A1 LYS 75 HG2 -0.18 0.22 -0.16 -0.04 1.46 1.31 2kj4A1 LYS 75 HG3 -0.17 -0.00 0.03 -0.04 1.46 1.28 2kj4A1 LYS 75 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.52 2kj4A1 LYS 75 HD3 -0.05 -0.09 -0.08 -0.04 1.68 1.41 2kj4A1 LYS 75 HE2 -0.24 0.19 0.14 -0.04 2.99 3.04 2kj4A1 LYS 75 HE3 -0.19 0.01 0.03 -0.04 2.99 2.80 2kj4A1 ARG 76 H -0.16 0.14 0.19 -0.55 8.46 8.08 2kj4A1 ARG 76 HA -1.03 0.20 0.44 -0.75 4.34 3.19 2kj4A1 ARG 76 HB2 -0.07 0.06 0.11 -0.04 1.90 1.97 2kj4A1 ARG 76 HB3 0.01 -0.09 0.17 -0.04 1.80 1.84 2kj4A1 ARG 76 HG2 0.37 -0.03 -0.14 -0.04 1.67 1.83 2kj4A1 ARG 76 HG3 -0.20 0.04 0.02 -0.04 1.67 1.49 2kj4A1 ARG 76 HD2 0.14 0.02 0.01 -0.04 3.22 3.35 2kj4A1 ARG 76 HD3 0.28 -0.03 -0.01 -0.04 3.22 3.42 2kj4A1 TRP 77 H -0.34 0.10 0.12 -0.55 7.97 7.30 2kj4A1 TRP 77 HA -0.06 0.09 1.03 -0.75 4.62 4.93 2kj4A1 TRP 77 HB2 -0.34 0.13 0.12 -0.04 3.23 3.10 2kj4A1 TRP 77 HB3 -0.56 0.03 -0.08 -0.04 3.23 2.59 2kj4A1 TRP 77 HD1 -0.15 -0.00 -0.07 -0.04 7.22 6.96 2kj4A1 TRP 77 HE1 -0.19 0.01 -0.02 -0.04 10.20 9.95 2kj4A1 TRP 77 HE3 -0.46 0.12 -0.42 -0.04 7.59 6.78 2kj4A1 TRP 77 HZ2 -0.22 0.01 -0.03 -0.04 7.44 7.15 2kj4A1 TRP 77 HZ3 -1.56 -0.02 -0.16 -0.04 7.13 5.35 2kj4A1 TRP 77 HH2 -0.26 -0.00 -0.05 -0.04 7.19 6.84 2kj4A1 GLU 78 H 0.33 0.89 0.37 -0.55 8.60 9.65 2kj4A1 GLU 78 HA -0.05 0.10 0.85 -0.75 4.29 4.44 2kj4A1 GLU 78 HB2 0.08 0.02 -0.25 -0.04 2.09 1.91 2kj4A1 GLU 78 HB3 0.12 0.05 -0.15 -0.04 1.99 1.96 2kj4A1 GLU 78 HG2 -0.02 0.09 -0.06 -0.04 2.34 2.31 2kj4A1 GLU 78 HG3 0.03 -0.08 -0.08 -0.04 2.34 2.17 2kj4A1 TYR 79 H 0.23 0.09 0.18 -0.55 8.29 8.24 2kj4A1 TYR 79 HA 0.37 0.21 0.89 -0.75 4.56 5.28 2kj4A1 TYR 79 HB2 0.11 -0.08 0.10 -0.04 3.06 3.15 2kj4A1 TYR 79 HB3 0.12 0.12 -0.05 -0.04 2.98 3.13 2kj4A1 TYR 79 HD2 0.16 0.10 -0.03 -0.04 7.15 7.34 2kj4A1 TYR 79 HE2 0.17 -0.04 -0.00 -0.04 6.85 6.94 2kj4A1 CYS 80 H 0.36 0.76 0.34 -0.55 8.50 9.40 2kj4A1 CYS 80 HA 0.11 -0.07 0.96 -0.75 4.58 4.83 2kj4A1 CYS 80 HB2 0.10 0.19 -0.34 -0.04 2.97 2.87 2kj4A1 CYS 80 HB3 0.01 0.07 -0.22 -0.04 2.97 2.79 2kj4A1 ASP 81 H 0.04 0.15 -0.13 -0.55 8.40 7.92 2kj4A1 ASP 81 HA 0.00 0.15 0.54 -0.75 4.63 4.57 2kj4A1 ASP 81 HB2 0.02 -0.10 0.07 -0.04 2.71 2.66 2kj4A1 ASP 81 HB3 0.01 0.04 0.20 -0.04 2.70 2.91 2kj4A1 ILE 82 H -0.05 0.39 0.25 -0.55 8.25 8.29 2kj4A1 ILE 82 HA -0.10 0.19 0.89 -0.75 4.18 4.40 2kj4A1 ILE 82 HB -0.19 0.01 0.08 -0.04 1.89 1.75 2kj4A1 ILE 82 HG12 -0.32 -0.00 -0.23 -0.04 1.49 0.89 2kj4A1 ILE 82 HG13 -0.17 -0.02 -0.47 -0.04 1.21 0.51 2kj4A1 ILE 82 HG23 -0.35 0.04 -0.16 -0.04 0.93 0.42 2kj4A1 ILE 82 HD13 -0.86 -0.00 -0.12 -0.04 0.88 -0.14 2kj4A1 PRO 83 HA -0.02 0.04 0.49 -0.51 4.44 4.43 2kj4A1 PRO 83 HB2 -0.01 -0.10 -0.05 -0.04 2.28 2.08 2kj4A1 PRO 83 HB3 -0.01 0.00 0.07 -0.04 2.02 2.05 2kj4A1 PRO 83 HG2 0.00 0.00 0.03 -0.04 2.03 2.03 2kj4A1 PRO 83 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 2kj4A1 PRO 83 HD2 -0.05 0.45 0.38 -0.04 3.68 4.42 2kj4A1 PRO 83 HD3 -0.03 0.19 0.17 -0.04 3.65 3.94 2kj4A1 ARG 84 H -0.01 0.18 0.18 -0.55 8.46 8.26 2kj4A1 ARG 84 HA -0.02 0.13 1.13 -0.75 4.34 4.83 2kj4A1 ARG 84 HB2 -0.01 -0.08 0.13 -0.04 1.90 1.90 2kj4A1 ARG 84 HB3 -0.00 0.14 0.05 -0.04 1.80 1.94 2kj4A1 ARG 84 HG2 -0.02 0.09 -0.02 -0.04 1.67 1.68 2kj4A1 ARG 84 HG3 -0.03 -0.01 -0.17 -0.04 1.67 1.42 2kj4A1 ARG 84 HD2 -0.02 0.03 0.00 -0.04 3.22 3.19 2kj4A1 ARG 84 HD3 -0.02 -0.07 0.01 -0.04 3.22 3.10 2kj4A1 CYS 85 H 0.01 0.72 0.26 -0.55 8.50 8.94 2kj4A1 CYS 85 HA 0.03 0.20 1.03 -0.75 4.58 5.08 2kj4A1 CYS 85 HB2 0.08 0.18 -0.09 -0.04 2.97 3.11 2kj4A1 CYS 85 HB3 0.07 -0.14 0.07 -0.04 2.97 2.93 2kj4A1 ALA 86 H 0.03 0.13 0.13 -0.55 8.40 8.14 2kj4A1 ALA 86 HA 0.02 0.12 0.42 -0.75 4.34 4.15 2kj4A1 ALA 86 HB3 0.02 0.01 0.09 -0.04 1.41 1.48 2kj4A1 ALA 87 H 0.05 0.08 -0.26 -0.55 8.40 7.71 2kj4A1 ALA 87 HA 0.03 0.30 0.73 -0.75 4.34 4.65 2kj4A1 ALA 87 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38