============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 31 0.840 14.939 27.605 30.118 -99.200 -91.000 HIS 35 0.900 10.797 27.330 31.342 -99.200 -91.000 PHE 52 1.000 2.162 29.796 10.863 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kj5B1 ALA 10 HA -0.00 0.14 0.33 -0.75 4.34 4.05 3kj5B1 ALA 10 HB3 -0.00 -0.02 0.05 -0.04 1.41 1.40 3kj5B1 GLN 11 H -0.00 0.02 0.15 -0.55 8.47 8.09 3kj5B1 GLN 11 HA -0.00 0.09 0.36 -0.75 4.36 4.06 3kj5B1 GLN 11 HB2 -0.00 0.31 0.58 -0.04 2.15 3.00 3kj5B1 GLN 11 HB3 -0.00 -0.16 -0.29 -0.04 2.02 1.53 3kj5B1 GLN 11 HG2 -0.00 0.03 0.09 -0.04 2.40 2.48 3kj5B1 GLN 11 HG3 -0.00 -0.03 -0.01 -0.04 2.39 2.31 3kj5B1 GLN 11 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 3kj5B1 GLN 11 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66 3kj5B1 ALA 12 H -0.00 0.10 0.11 -0.55 8.40 8.07 3kj5B1 ALA 12 HA -0.00 -0.01 0.41 -0.75 4.34 3.99 3kj5B1 ALA 12 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 3kj5B1 ARG 13 H -0.00 0.19 0.15 -0.55 8.46 8.24 3kj5B1 ARG 13 HA -0.00 0.09 0.36 -0.75 4.34 4.03 3kj5B1 ARG 13 HB2 -0.00 -0.02 -0.77 -0.04 1.90 1.07 3kj5B1 ARG 13 HB3 -0.00 -0.17 -0.46 -0.04 1.80 1.13 3kj5B1 ARG 13 HG2 -0.00 -0.01 -0.20 -0.04 1.67 1.41 3kj5B1 ARG 13 HG3 -0.00 0.06 -0.23 -0.04 1.67 1.45 3kj5B1 ARG 13 HD2 -0.00 0.03 -0.16 -0.04 3.22 3.05 3kj5B1 ARG 13 HD3 -0.00 -0.05 -0.31 -0.04 3.22 2.82 3kj5B1 LYS 14 H -0.00 0.84 0.80 -0.55 8.42 9.51 3kj5B1 LYS 14 HA -0.00 0.09 0.68 -0.75 4.32 4.33 3kj5B1 LYS 14 HB2 -0.00 -0.02 0.14 -0.04 1.87 1.96 3kj5B1 LYS 14 HB3 -0.00 -0.00 -0.03 -0.04 1.79 1.71 3kj5B1 LYS 14 HG2 -0.00 0.09 0.22 -0.04 1.46 1.73 3kj5B1 LYS 14 HG3 -0.00 0.02 0.10 -0.04 1.46 1.54 3kj5B1 LYS 14 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.72 3kj5B1 LYS 14 HD3 -0.00 -0.04 0.18 -0.04 1.68 1.78 3kj5B1 LYS 14 HE2 -0.00 0.00 0.05 -0.04 2.99 3.00 3kj5B1 LYS 14 HE3 -0.00 0.02 0.06 -0.04 2.99 3.03 3kj5B1 LEU 15 H -0.00 0.15 -0.23 -0.55 8.37 7.75 3kj5B1 LEU 15 HA -0.00 0.09 0.29 -0.75 4.35 3.98 3kj5B1 LEU 15 HB2 -0.00 -0.09 0.05 -0.04 1.64 1.56 3kj5B1 LEU 15 HB3 -0.00 0.07 -0.09 -0.04 1.64 1.58 3kj5B1 LEU 15 HG -0.00 0.02 0.03 -0.04 1.64 1.65 3kj5B1 LEU 15 HD13 -0.00 0.02 -0.00 -0.04 0.93 0.90 3kj5B1 LEU 15 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 3kj5B1 VAL 16 H -0.00 0.06 -0.55 -0.55 8.24 7.20 3kj5B1 VAL 16 HA -0.00 0.05 0.43 -0.75 4.13 3.85 3kj5B1 VAL 16 HB -0.00 0.20 0.19 -0.04 2.12 2.47 3kj5B1 VAL 16 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.77 3kj5B1 VAL 16 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95 3kj5B1 GLU 17 H -0.00 0.36 -0.09 -0.55 8.60 8.33 3kj5B1 GLU 17 HA -0.00 0.04 0.45 -0.75 4.29 4.02 3kj5B1 GLU 17 HB2 -0.00 0.08 0.14 -0.04 2.09 2.26 3kj5B1 GLU 17 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.02 3kj5B1 GLU 17 HG2 -0.00 0.07 0.27 -0.04 2.34 2.64 3kj5B1 GLU 17 HG3 -0.00 -0.00 0.10 -0.04 2.34 2.39 3kj5B1 GLN 18 H -0.00 0.37 -0.28 -0.55 8.47 8.01 3kj5B1 GLN 18 HA -0.00 0.07 0.44 -0.75 4.36 4.12 3kj5B1 GLN 18 HB2 -0.00 -0.00 0.08 -0.04 2.15 2.19 3kj5B1 GLN 18 HB3 -0.00 0.03 -0.02 -0.04 2.02 1.99 3kj5B1 GLN 18 HG2 -0.00 -0.02 -0.04 -0.04 2.40 2.29 3kj5B1 GLN 18 HG3 -0.00 0.00 -0.02 -0.04 2.39 2.33 3kj5B1 GLN 18 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 3kj5B1 GLN 18 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.59 3kj5B1 LEU 19 H -0.00 0.52 0.04 -0.55 8.37 8.38 3kj5B1 LEU 19 HA -0.00 0.05 0.48 -0.75 4.35 4.12 3kj5B1 LEU 19 HB2 -0.00 0.04 0.17 -0.04 1.64 1.81 3kj5B1 LEU 19 HB3 -0.00 -0.00 0.02 -0.04 1.64 1.61 3kj5B1 LEU 19 HG -0.00 0.01 0.08 -0.04 1.64 1.69 3kj5B1 LEU 19 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 3kj5B1 LEU 19 HD23 -0.00 0.00 0.01 -0.04 0.89 0.85 3kj5B1 LYS 20 H -0.00 0.68 -0.06 -0.55 8.42 8.48 3kj5B1 LYS 20 HA -0.00 0.02 0.46 -0.75 4.32 4.04 3kj5B1 LYS 20 HB2 -0.00 -0.05 0.11 -0.04 1.87 1.89 3kj5B1 LYS 20 HB3 -0.00 0.04 0.13 -0.04 1.79 1.92 3kj5B1 LYS 20 HG2 -0.00 0.01 -0.22 -0.04 1.46 1.22 3kj5B1 LYS 20 HG3 -0.00 -0.04 0.00 -0.04 1.46 1.39 3kj5B1 LYS 20 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.54 3kj5B1 LYS 20 HD3 -0.00 0.00 -0.09 -0.04 1.68 1.55 3kj5B1 LYS 20 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.93 3kj5B1 LYS 20 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.89 3kj5B1 MET 21 H -0.00 0.60 -0.14 -0.55 8.47 8.38 3kj5B1 MET 21 HA -0.00 0.04 0.65 -0.75 4.52 4.45 3kj5B1 MET 21 HB2 -0.00 -0.09 0.13 -0.04 2.15 2.15 3kj5B1 MET 21 HB3 -0.00 0.44 0.28 -0.04 2.03 2.70 3kj5B1 MET 21 HG2 -0.00 0.01 0.07 -0.04 2.63 2.66 3kj5B1 MET 21 HG3 -0.00 0.06 -0.55 -0.04 2.56 2.02 3kj5B1 MET 21 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.00 3kj5B1 GLU 22 H -0.00 0.52 -0.14 -0.55 8.60 8.44 3kj5B1 GLU 22 HA -0.00 0.00 0.37 -0.75 4.29 3.91 3kj5B1 GLU 22 HB2 -0.00 0.05 0.19 -0.04 2.09 2.29 3kj5B1 GLU 22 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.90 3kj5B1 GLU 22 HG2 -0.00 -0.08 0.05 -0.04 2.34 2.27 3kj5B1 GLU 22 HG3 -0.00 0.17 0.18 -0.04 2.34 2.65 3kj5B1 ALA 23 H -0.00 0.46 -0.21 -0.55 8.40 8.10 3kj5B1 ALA 23 HA -0.00 0.00 0.39 -0.75 4.34 3.98 3kj5B1 ALA 23 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.45 3kj5B1 ASN 24 H -0.00 0.30 -0.27 -0.55 8.53 8.01 3kj5B1 ASN 24 HA -0.00 0.01 0.22 -0.75 4.76 4.24 3kj5B1 ASN 24 HB2 -0.00 0.05 0.12 -0.04 2.88 3.01 3kj5B1 ASN 24 HB3 -0.00 0.08 0.08 -0.04 2.79 2.91 3kj5B1 ASN 24 HD21 -0.00 -0.05 -0.03 -0.04 7.03 6.92 3kj5B1 ASN 24 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 3kj5B1 ILE 25 H -0.00 0.22 -0.15 -0.55 8.25 7.77 3kj5B1 ILE 25 HA -0.00 0.01 0.05 -0.75 4.18 3.48 3kj5B1 ILE 25 HB -0.00 -0.05 0.01 -0.04 1.89 1.81 3kj5B1 ILE 25 HG12 -0.00 0.04 -0.00 -0.04 1.49 1.49 3kj5B1 ILE 25 HG13 -0.00 -0.05 0.01 -0.04 1.21 1.13 3kj5B1 ILE 25 HG23 -0.00 0.01 0.05 -0.04 0.93 0.95 3kj5B1 ILE 25 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.83 3kj5B1 ASP 26 H -0.00 0.24 0.04 -0.55 8.40 8.13 3kj5B1 ASP 26 HA 0.00 0.04 0.29 -0.75 4.63 4.21 3kj5B1 ASP 26 HB2 0.00 -0.17 0.27 -0.04 2.71 2.77 3kj5B1 ASP 26 HB3 0.00 0.32 0.70 -0.04 2.70 3.68 3kj5B1 ARG 27 H 0.00 0.28 0.20 -0.55 8.46 8.39 3kj5B1 ARG 27 HA -0.00 0.13 0.68 -0.75 4.34 4.40 3kj5B1 ARG 27 HB2 0.00 -0.03 -0.05 -0.04 1.90 1.78 3kj5B1 ARG 27 HB3 -0.00 -0.03 -0.04 -0.04 1.80 1.69 3kj5B1 ARG 27 HG2 -0.00 -0.04 -0.61 -0.04 1.67 0.98 3kj5B1 ARG 27 HG3 -0.00 -0.03 -0.09 -0.04 1.67 1.50 3kj5B1 ARG 27 HD2 -0.00 -0.11 0.08 -0.04 3.22 3.15 3kj5B1 ARG 27 HD3 -0.00 0.27 0.38 -0.04 3.22 3.83 3kj5B1 ILE 28 H 0.00 0.26 0.13 -0.55 8.25 8.10 3kj5B1 ILE 28 HA 0.00 0.19 0.88 -0.75 4.18 4.49 3kj5B1 ILE 28 HB 0.00 -0.04 0.04 -0.04 1.89 1.85 3kj5B1 ILE 28 HG12 0.00 0.04 -0.08 -0.04 1.49 1.42 3kj5B1 ILE 28 HG13 0.00 0.09 -0.09 -0.04 1.21 1.16 3kj5B1 ILE 28 HG23 0.00 0.04 -0.07 -0.04 0.93 0.86 3kj5B1 ILE 28 HD13 0.00 -0.09 -0.41 -0.04 0.88 0.33 3kj5B1 LYS 29 H 0.00 0.20 0.12 -0.55 8.42 8.19 3kj5B1 LYS 29 HA 0.00 0.12 0.41 -0.75 4.32 4.10 3kj5B1 LYS 29 HB2 0.00 -0.02 0.15 -0.04 1.87 1.96 3kj5B1 LYS 29 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 3kj5B1 LYS 29 HG2 0.00 0.03 0.11 -0.04 1.46 1.56 3kj5B1 LYS 29 HG3 0.00 0.06 0.06 -0.04 1.46 1.55 3kj5B1 LYS 29 HD2 0.00 0.01 0.05 -0.04 1.69 1.70 3kj5B1 LYS 29 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.59 3kj5B1 LYS 29 HE2 0.00 0.03 -0.01 -0.04 2.99 2.98 3kj5B1 LYS 29 HE3 0.00 0.03 -0.01 -0.04 2.99 2.98 3kj5B1 VAL 30 H 0.00 0.23 0.25 -0.55 8.24 8.17 3kj5B1 VAL 30 HA 0.00 0.04 0.32 -0.75 4.13 3.74 3kj5B1 VAL 30 HB 0.00 0.01 0.14 -0.04 2.12 2.23 3kj5B1 VAL 30 HG13 0.00 0.02 -0.02 -0.04 0.97 0.93 3kj5B1 VAL 30 HG23 -0.00 0.03 0.12 -0.04 0.95 1.06 3kj5B1 SER 31 H 0.00 0.03 -0.48 -0.55 8.46 7.47 3kj5B1 SER 31 HA 0.01 0.04 0.12 -0.75 4.49 3.90 3kj5B1 SER 31 HB2 0.01 0.06 0.07 -0.04 3.95 4.04 3kj5B1 SER 31 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 3kj5B1 LYS 32 H 0.01 1.55 -0.29 -0.55 8.42 9.13 3kj5B1 LYS 32 HA 0.01 0.11 0.36 -0.75 4.32 4.04 3kj5B1 LYS 32 HB2 0.01 -0.09 0.12 -0.04 1.87 1.86 3kj5B1 LYS 32 HB3 0.01 -0.06 -0.04 -0.04 1.79 1.66 3kj5B1 LYS 32 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 3kj5B1 LYS 32 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.40 3kj5B1 LYS 32 HD2 0.01 -0.00 -0.08 -0.04 1.69 1.58 3kj5B1 LYS 32 HD3 0.01 0.03 -0.03 -0.04 1.68 1.64 3kj5B1 LYS 32 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 3kj5B1 LYS 32 HE3 0.01 -0.06 0.05 -0.04 2.99 2.94 3kj5B1 ALA 33 H 0.00 0.19 -0.13 -0.55 8.40 7.92 3kj5B1 ALA 33 HA 0.00 0.02 0.36 -0.75 4.34 3.97 3kj5B1 ALA 33 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.42 3kj5B1 ALA 34 H 0.01 0.73 -0.20 -0.55 8.40 8.39 3kj5B1 ALA 34 HA 0.01 0.01 0.44 -0.75 4.34 4.04 3kj5B1 ALA 34 HB3 0.01 0.00 -0.03 -0.04 1.41 1.35 3kj5B1 ALA 35 H 0.01 0.56 -0.09 -0.55 8.40 8.34 3kj5B1 ALA 35 HA 0.02 -0.01 0.44 -0.75 4.34 4.03 3kj5B1 ALA 35 HB3 0.02 0.02 0.15 -0.04 1.41 1.56 3kj5B1 ASP 36 H 0.03 0.37 -0.16 -0.55 8.40 8.09 3kj5B1 ASP 36 HA 0.06 0.07 0.36 -0.75 4.63 4.36 3kj5B1 ASP 36 HB2 0.03 0.09 0.12 -0.04 2.71 2.90 3kj5B1 ASP 36 HB3 0.04 0.01 -0.06 -0.04 2.70 2.65 3kj5B1 LEU 37 H 0.02 0.31 -0.18 -0.55 8.37 7.98 3kj5B1 LEU 37 HA 0.04 0.02 0.70 -0.75 4.35 4.36 3kj5B1 LEU 37 HB2 0.01 0.13 0.16 -0.04 1.64 1.90 3kj5B1 LEU 37 HB3 -0.00 -0.06 0.06 -0.04 1.64 1.59 3kj5B1 LEU 37 HG -0.01 0.31 0.13 -0.04 1.64 2.04 3kj5B1 LEU 37 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 3kj5B1 LEU 37 HD23 -0.06 -0.03 -0.03 -0.04 0.89 0.73 3kj5B1 MET 38 H 0.04 0.53 0.03 -0.55 8.47 8.52 3kj5B1 MET 38 HA 0.04 -0.01 0.47 -0.75 4.52 4.28 3kj5B1 MET 38 HB2 0.02 -0.07 0.08 -0.04 2.15 2.15 3kj5B1 MET 38 HB3 0.03 0.03 0.14 -0.04 2.03 2.19 3kj5B1 MET 38 HG2 0.03 0.04 -0.32 -0.04 2.63 2.34 3kj5B1 MET 38 HG3 0.03 -0.04 0.03 -0.04 2.56 2.54 3kj5B1 MET 38 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.04 3kj5B1 ALA 39 H 0.07 0.29 -0.30 -0.55 8.40 7.91 3kj5B1 ALA 39 HA 0.05 -0.04 1.78 -0.75 4.34 5.38 3kj5B1 ALA 39 HB3 0.03 -0.03 0.14 -0.04 1.41 1.52 3kj5B1 TYR 40 H 0.19 0.28 -0.30 -0.55 8.29 7.91 3kj5B1 TYR 40 HA 0.11 0.10 0.67 -0.75 4.56 4.69 3kj5B1 TYR 40 HB2 0.03 0.15 0.15 -0.04 3.06 3.35 3kj5B1 TYR 40 HB3 0.02 0.05 0.19 -0.04 2.98 3.20 3kj5B1 TYR 40 HD2 0.01 -0.05 -0.24 -0.04 7.15 6.83 3kj5B1 TYR 40 HE2 -0.14 -0.01 -0.06 -0.04 6.85 6.60 3kj5B1 CYS 41 H 0.41 0.19 0.06 -0.55 8.50 8.60 3kj5B1 CYS 41 HA 0.09 -0.07 0.10 -0.75 4.58 3.95 3kj5B1 CYS 41 HB2 0.08 0.12 0.05 -0.04 2.97 3.17 3kj5B1 CYS 41 HB3 0.10 -0.03 0.09 -0.04 2.97 3.10 3kj5B1 GLU 42 H 0.03 0.01 -0.20 -0.55 8.60 7.90 3kj5B1 GLU 42 HA 0.03 0.01 0.13 -0.75 4.29 3.70 3kj5B1 GLU 42 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 3kj5B1 GLU 42 HB3 0.00 -0.01 0.04 -0.04 1.99 1.99 3kj5B1 GLU 42 HG2 0.02 -0.05 -0.05 -0.04 2.34 2.22 3kj5B1 GLU 42 HG3 0.03 0.44 -0.14 -0.04 2.34 2.63 3kj5B1 ALA 43 H -0.04 0.16 -0.16 -0.55 8.40 7.81 3kj5B1 ALA 43 HA -0.11 0.13 0.56 -0.75 4.34 4.17 3kj5B1 ALA 43 HB3 -0.21 0.04 0.06 -0.04 1.41 1.27 3kj5B1 HIS 44 H -0.04 0.32 -0.09 -0.55 8.41 8.06 3kj5B1 HIS 44 HA -0.10 0.19 0.80 -0.75 4.63 4.77 3kj5B1 HIS 44 HB2 -0.27 0.16 0.12 -0.04 3.26 3.23 3kj5B1 HIS 44 HB3 -0.10 -0.05 0.16 -0.04 3.20 3.17 3kj5B1 HIS 44 HD2 -0.11 -0.01 0.01 -0.04 6.97 6.82 3kj5B1 HIS 44 HE1 -0.34 -0.01 -0.01 -0.04 7.75 7.35 3kj5B1 ALA 45 H -0.01 0.30 -0.57 -0.55 8.40 7.57 3kj5B1 ALA 45 HA 0.05 0.20 0.84 -0.75 4.34 4.66 3kj5B1 ALA 45 HB3 0.02 0.06 0.01 -0.04 1.41 1.45 3kj5B1 LYS 46 H -0.01 0.22 -0.31 -0.55 8.42 7.76 3kj5B1 LYS 46 HA 0.00 0.16 0.63 -0.75 4.32 4.36 3kj5B1 LYS 46 HB2 -0.02 -0.00 0.03 -0.04 1.87 1.84 3kj5B1 LYS 46 HB3 -0.02 0.02 -0.00 -0.04 1.79 1.75 3kj5B1 LYS 46 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 3kj5B1 LYS 46 HG3 -0.00 0.03 0.13 -0.04 1.46 1.57 3kj5B1 LYS 46 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 3kj5B1 LYS 46 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 3kj5B1 LYS 46 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 3kj5B1 LYS 46 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3kj5B1 GLU 47 H 0.02 0.06 -0.77 -0.55 8.60 7.36 3kj5B1 GLU 47 HA 0.02 0.20 0.69 -0.75 4.29 4.45 3kj5B1 GLU 47 HB2 0.05 0.03 0.00 -0.04 2.09 2.13 3kj5B1 GLU 47 HB3 0.03 0.00 0.05 -0.04 1.99 2.03 3kj5B1 GLU 47 HG2 -0.00 -0.23 -0.41 -0.04 2.34 1.67 3kj5B1 GLU 47 HG3 0.05 0.12 -0.10 -0.04 2.34 2.36 3kj5B1 ASP 48 H 0.03 0.19 -0.26 -0.55 8.40 7.81 3kj5B1 ASP 48 HA 0.04 0.17 0.73 -0.75 4.63 4.81 3kj5B1 ASP 48 HB2 0.04 0.08 0.18 -0.04 2.71 2.96 3kj5B1 ASP 48 HB3 0.03 -0.12 0.19 -0.04 2.70 2.76 3kj5B1 PRO 49 HA 0.03 0.20 0.34 -0.51 4.44 4.49 3kj5B1 PRO 49 HB2 0.04 -0.04 -0.02 -0.04 2.28 2.22 3kj5B1 PRO 49 HB3 0.04 0.02 0.03 -0.04 2.02 2.07 3kj5B1 PRO 49 HG2 0.04 -0.01 0.09 -0.04 2.03 2.11 3kj5B1 PRO 49 HG3 0.03 0.07 0.03 -0.04 2.03 2.12 3kj5B1 PRO 49 HD2 0.03 -0.03 0.31 -0.04 3.68 3.95 3kj5B1 PRO 49 HD3 0.03 1.04 0.47 -0.04 3.65 5.15 3kj5B1 LEU 50 H 0.03 0.05 -0.10 -0.55 8.37 7.80 3kj5B1 LEU 50 HA 0.02 0.13 0.51 -0.75 4.35 4.25 3kj5B1 LEU 50 HB2 0.02 -0.07 0.02 -0.04 1.64 1.57 3kj5B1 LEU 50 HB3 0.01 0.03 -0.07 -0.04 1.64 1.57 3kj5B1 LEU 50 HG 0.02 -0.02 0.03 -0.04 1.64 1.63 3kj5B1 LEU 50 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 3kj5B1 LEU 50 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.74 3kj5B1 LEU 51 H 0.02 -0.06 -0.23 -0.55 8.37 7.55 3kj5B1 LEU 51 HA 0.02 0.05 0.49 -0.75 4.35 4.15 3kj5B1 LEU 51 HB2 0.03 -0.13 0.13 -0.04 1.64 1.62 3kj5B1 LEU 51 HB3 0.02 0.12 -0.01 -0.04 1.64 1.73 3kj5B1 LEU 51 HG 0.02 -0.05 0.04 -0.04 1.64 1.61 3kj5B1 LEU 51 HD13 0.03 -0.00 0.03 -0.04 0.93 0.94 3kj5B1 LEU 51 HD23 0.02 0.01 0.07 -0.04 0.89 0.94 3kj5B1 THR 52 H 0.02 0.50 -0.22 -0.55 8.28 8.02 3kj5B1 THR 52 HA 0.01 0.14 0.83 -0.75 4.39 4.61 3kj5B1 THR 52 HB 0.01 -0.01 0.01 -0.04 4.32 4.29 3kj5B1 THR 52 HG23 0.01 0.00 -0.30 -0.04 1.22 0.89 3kj5B1 PRO 53 HA 0.02 0.04 0.33 -0.51 4.44 4.31 3kj5B1 PRO 53 HB2 0.01 -0.02 0.03 -0.04 2.28 2.26 3kj5B1 PRO 53 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 3kj5B1 PRO 53 HG2 0.01 -0.03 0.07 -0.04 2.03 2.04 3kj5B1 PRO 53 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 3kj5B1 PRO 53 HD2 0.01 0.04 0.17 -0.04 3.68 3.86 3kj5B1 PRO 53 HD3 0.01 0.21 0.17 -0.04 3.65 4.00 3kj5B1 VAL 54 H 0.02 0.07 0.17 -0.55 8.24 7.95 3kj5B1 VAL 54 HA 0.02 0.10 0.49 -0.75 4.13 3.98 3kj5B1 VAL 54 HB 0.03 -0.04 -0.01 -0.04 2.12 2.07 3kj5B1 VAL 54 HG13 0.02 0.04 -0.05 -0.04 0.97 0.94 3kj5B1 VAL 54 HG23 0.04 0.03 0.04 -0.04 0.95 1.02 3kj5B1 PRO 55 HA 0.01 -0.01 0.43 -0.51 4.44 4.36 3kj5B1 PRO 55 HB2 0.00 0.27 0.07 -0.04 2.28 2.58 3kj5B1 PRO 55 HB3 0.00 -0.04 0.14 -0.04 2.02 2.08 3kj5B1 PRO 55 HG2 0.00 -0.01 0.11 -0.04 2.03 2.09 3kj5B1 PRO 55 HG3 0.00 0.04 0.09 -0.04 2.03 2.13 3kj5B1 PRO 55 HD2 0.01 0.03 0.17 -0.04 3.68 3.84 3kj5B1 PRO 55 HD3 0.01 0.19 0.18 -0.04 3.65 4.00 3kj5B1 ALA 56 H 0.01 0.07 0.17 -0.55 8.40 8.10 3kj5B1 ALA 56 HA 0.01 0.07 0.23 -0.75 4.34 3.90 3kj5B1 ALA 56 HB3 0.01 -0.02 0.06 -0.04 1.41 1.41 3kj5B1 SER 57 H 0.00 0.01 -0.18 -0.55 8.46 7.75 3kj5B1 SER 57 HA -0.00 0.31 0.59 -0.75 4.49 4.63 3kj5B1 SER 57 HB2 -0.00 0.03 0.05 -0.04 3.95 3.98 3kj5B1 SER 57 HB3 0.00 -0.03 -0.01 -0.04 3.93 3.85 3kj5B1 GLU 58 H -0.01 0.02 0.04 -0.55 8.60 8.11 3kj5B1 GLU 58 HA -0.01 -0.01 0.40 -0.75 4.29 3.92 3kj5B1 GLU 58 HB2 -0.03 -0.00 0.11 -0.04 2.09 2.13 3kj5B1 GLU 58 HB3 -0.04 -0.01 0.18 -0.04 1.99 2.08 3kj5B1 GLU 58 HG2 -0.07 -0.09 -0.23 -0.04 2.34 1.91 3kj5B1 GLU 58 HG3 -0.04 0.03 -0.06 -0.04 2.34 2.23 3kj5B1 ASN 59 H 0.01 0.27 -0.01 -0.55 8.53 8.25 3kj5B1 ASN 59 HA -0.02 0.01 0.33 -0.75 4.76 4.33 3kj5B1 ASN 59 HB2 0.01 0.29 -0.60 -0.04 2.88 2.53 3kj5B1 ASN 59 HB3 0.02 0.05 -0.10 -0.04 2.79 2.71 3kj5B1 ASN 59 HD21 -0.01 0.00 0.08 -0.04 7.03 7.06 3kj5B1 ASN 59 HD22 -0.01 0.04 0.07 -0.04 7.74 7.80 3kj5B1 PRO 60 HA -0.10 0.09 -0.18 -0.51 4.44 3.74 3kj5B1 PRO 60 HB2 -0.50 0.07 0.04 -0.04 2.28 1.84 3kj5B1 PRO 60 HB3 -0.20 0.05 0.10 -0.04 2.02 1.93 3kj5B1 PRO 60 HG2 -0.13 0.08 0.06 -0.04 2.03 2.00 3kj5B1 PRO 60 HG3 -0.08 0.02 0.12 -0.04 2.03 2.05 3kj5B1 PRO 60 HD2 0.01 0.15 -0.04 -0.04 3.68 3.76 3kj5B1 PRO 60 HD3 -0.00 0.15 -0.06 -0.04 3.65 3.69 3kj5B1 PHE 61 H 0.12 0.50 0.22 -0.55 8.34 8.62 3kj5B1 PHE 61 HA 0.00 0.17 0.75 -0.75 4.62 4.79 3kj5B1 PHE 61 HB2 0.00 0.05 0.10 -0.04 3.15 3.26 3kj5B1 PHE 61 HB3 0.00 -0.01 0.14 -0.04 3.06 3.15 3kj5B1 PHE 61 HD2 0.00 0.02 0.02 -0.04 7.28 7.29 3kj5B1 PHE 61 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 3kj5B1 PHE 61 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 3kj5B1 ARG 62 H 0.06 0.00 -0.24 -0.55 8.46 7.72 3kj5B1 ARG 62 HA 0.06 0.19 0.62 -0.75 4.34 4.46 3kj5B1 ARG 62 HB2 0.03 0.12 0.21 -0.04 1.90 2.22 3kj5B1 ARG 62 HB3 0.03 -0.01 0.10 -0.04 1.80 1.88 3kj5B1 ARG 62 HG2 0.07 -0.04 -0.02 -0.04 1.67 1.64 3kj5B1 ARG 62 HG3 0.09 0.05 0.18 -0.04 1.67 1.96 3kj5B1 ARG 62 HD2 0.04 -0.06 0.03 -0.04 3.22 3.19 3kj5B1 ARG 62 HD3 0.04 0.18 0.12 -0.04 3.22 3.52