============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 14 1.000 11.495 -5.397 3.465 -99.200 -91.000 PHE 36 1.000 21.136 -3.482 4.244 -99.200 -91.000 HIS 39 0.900 21.916 3.265 -3.764 -99.200 -91.000 PHE 60 1.000 26.394 1.987 -0.058 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx5A4 MET 1 HA 0.02 -0.21 0.29 -0.75 4.52 3.86 2jx5A4 MET 1 HB2 0.02 0.20 0.01 -0.04 2.15 2.34 2jx5A4 MET 1 HB3 0.02 0.14 -0.07 -0.04 2.03 2.08 2jx5A4 MET 1 HG2 0.01 -0.02 -0.00 -0.04 2.63 2.58 2jx5A4 MET 1 HG3 0.01 -0.15 0.10 -0.04 2.56 2.49 2jx5A4 MET 1 HE3 0.01 0.08 -0.10 -0.04 2.10 2.05 2jx5A4 LEU 2 H 0.02 -0.12 0.28 -0.55 8.37 8.01 2jx5A4 LEU 2 HA 0.05 0.24 0.97 -0.75 4.35 4.85 2jx5A4 LEU 2 HB2 0.02 -0.03 0.18 -0.04 1.64 1.77 2jx5A4 LEU 2 HB3 0.04 -0.00 0.01 -0.04 1.64 1.64 2jx5A4 LEU 2 HG 0.03 0.03 -0.10 -0.04 1.64 1.56 2jx5A4 LEU 2 HD13 0.01 0.03 -0.06 -0.04 0.93 0.87 2jx5A4 LEU 2 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 2jx5A4 VAL 3 H 0.09 0.45 0.26 -0.55 8.24 8.50 2jx5A4 VAL 3 HA 0.05 0.02 0.73 -0.75 4.13 4.18 2jx5A4 VAL 3 HB 0.09 0.02 0.05 -0.04 2.12 2.24 2jx5A4 VAL 3 HG13 0.02 -0.03 -0.22 -0.04 0.97 0.70 2jx5A4 VAL 3 HG23 0.04 0.08 -0.33 -0.04 0.95 0.70 2jx5A4 ILE 4 H 0.05 0.75 -0.09 -0.55 8.25 8.41 2jx5A4 ILE 4 HA 0.10 -0.01 0.55 -0.75 4.18 4.07 2jx5A4 ILE 4 HB 0.04 0.18 0.35 -0.04 1.89 2.42 2jx5A4 ILE 4 HG12 0.04 -0.08 -0.06 -0.04 1.49 1.34 2jx5A4 ILE 4 HG13 0.03 0.04 -0.01 -0.04 1.21 1.23 2jx5A4 ILE 4 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.75 2jx5A4 ILE 4 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 2jx5A4 VAL 5 H 0.23 0.42 0.27 -0.55 8.24 8.61 2jx5A4 VAL 5 HA 0.06 0.10 0.73 -0.75 4.13 4.26 2jx5A4 VAL 5 HB 0.42 0.21 0.17 -0.04 2.12 2.88 2jx5A4 VAL 5 HG13 0.07 -0.02 -0.21 -0.04 0.97 0.77 2jx5A4 VAL 5 HG23 -0.12 0.00 -0.13 -0.04 0.95 0.65 2jx5A4 ARG 6 H 0.03 0.63 0.34 -0.55 8.46 8.91 2jx5A4 ARG 6 HA 0.04 0.07 0.99 -0.75 4.34 4.69 2jx5A4 ARG 6 HB2 -0.01 -0.13 0.27 -0.04 1.90 1.99 2jx5A4 ARG 6 HB3 0.00 0.11 0.10 -0.04 1.80 1.97 2jx5A4 ARG 6 HG2 0.03 -0.09 -0.22 -0.04 1.67 1.35 2jx5A4 ARG 6 HG3 0.01 0.07 -0.02 -0.04 1.67 1.69 2jx5A4 ARG 6 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 2jx5A4 ARG 6 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.09 2jx5A4 LEU 7 H 0.02 0.35 0.14 -0.55 8.37 8.34 2jx5A4 LEU 7 HA -0.14 0.11 0.54 -0.75 4.35 4.11 2jx5A4 LEU 7 HB2 0.01 -0.02 -0.03 -0.04 1.64 1.57 2jx5A4 LEU 7 HB3 -0.08 -0.09 -0.00 -0.04 1.64 1.42 2jx5A4 LEU 7 HG 0.17 0.00 -0.04 -0.04 1.64 1.74 2jx5A4 LEU 7 HD13 0.20 0.00 -0.18 -0.04 0.93 0.91 2jx5A4 LEU 7 HD23 0.14 0.01 -0.06 -0.04 0.89 0.93 2jx5A4 GLN 8 H -0.43 0.10 0.11 -0.55 8.47 7.71 2jx5A4 GLN 8 HA -0.15 0.11 0.42 -0.75 4.36 3.99 2jx5A4 GLN 8 HB2 -0.29 -0.01 0.15 -0.04 2.15 1.95 2jx5A4 GLN 8 HB3 -0.12 -0.04 0.05 -0.04 2.02 1.87 2jx5A4 GLN 8 HG2 -0.06 0.04 -0.02 -0.04 2.40 2.32 2jx5A4 GLN 8 HG3 -0.12 -0.06 0.10 -0.04 2.39 2.27 2jx5A4 GLN 8 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 2jx5A4 GLN 8 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.59 2jx5A4 ASP 9 H -0.07 -0.02 -0.37 -0.55 8.40 7.39 2jx5A4 ASP 9 HA -0.02 0.23 0.75 -0.75 4.63 4.84 2jx5A4 ASP 9 HB2 -0.02 -0.03 0.10 -0.04 2.71 2.72 2jx5A4 ASP 9 HB3 -0.01 0.01 0.15 -0.04 2.70 2.80 2jx5A4 GLN 10 H -0.03 0.58 -0.08 -0.55 8.47 8.39 2jx5A4 GLN 10 HA -0.00 0.16 0.61 -0.75 4.36 4.38 2jx5A4 GLN 10 HB2 0.00 -0.12 -0.10 -0.04 2.15 1.89 2jx5A4 GLN 10 HB3 0.01 0.03 0.07 -0.04 2.02 2.10 2jx5A4 GLN 10 HG2 0.00 0.07 0.11 -0.04 2.40 2.54 2jx5A4 GLN 10 HG3 -0.01 -0.03 -0.53 -0.04 2.39 1.78 2jx5A4 GLN 10 HE21 0.00 0.04 -0.03 -0.04 6.97 6.94 2jx5A4 GLN 10 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 2jx5A4 THR 11 H 0.01 0.24 0.18 -0.55 8.28 8.16 2jx5A4 THR 11 HA 0.04 0.16 1.01 -0.75 4.39 4.84 2jx5A4 THR 11 HB 0.01 -0.00 0.04 -0.04 4.32 4.33 2jx5A4 THR 11 HG23 0.03 0.00 -0.11 -0.04 1.22 1.10 2jx5A4 LEU 12 H 0.08 0.58 0.20 -0.55 8.37 8.68 2jx5A4 LEU 12 HA -0.01 0.11 0.70 -0.75 4.35 4.39 2jx5A4 LEU 12 HB2 0.05 -0.10 -0.28 -0.04 1.64 1.26 2jx5A4 LEU 12 HB3 0.05 0.02 0.07 -0.04 1.64 1.73 2jx5A4 LEU 12 HG -0.07 -0.05 0.01 -0.04 1.64 1.49 2jx5A4 LEU 12 HD13 -0.25 0.04 -0.01 -0.04 0.93 0.68 2jx5A4 LEU 12 HD23 -0.03 0.04 0.15 -0.04 0.89 1.01 2jx5A4 PRO 13 HA 0.09 0.01 0.52 -0.51 4.44 4.55 2jx5A4 PRO 13 HB2 -0.01 -0.01 -0.05 -0.04 2.28 2.16 2jx5A4 PRO 13 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 2jx5A4 PRO 13 HG2 -0.08 0.04 0.03 -0.04 2.03 1.98 2jx5A4 PRO 13 HG3 -0.03 0.05 0.04 -0.04 2.03 2.05 2jx5A4 PRO 13 HD2 -0.07 0.13 0.24 -0.04 3.68 3.94 2jx5A4 PRO 13 HD3 -0.01 0.12 0.09 -0.04 3.65 3.82 2jx5A4 PHE 14 H 0.15 0.14 0.17 -0.55 8.34 8.25 2jx5A4 PHE 14 HA 0.01 0.14 0.83 -0.75 4.62 4.84 2jx5A4 PHE 14 HB2 0.01 0.11 0.14 -0.04 3.15 3.37 2jx5A4 PHE 14 HB3 0.00 0.00 -0.06 -0.04 3.06 2.96 2jx5A4 PHE 14 HD2 0.01 0.00 -0.09 -0.04 7.28 7.16 2jx5A4 PHE 14 HE2 0.01 0.01 -0.06 -0.04 7.38 7.31 2jx5A4 PHE 14 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 2jx5A4 GLU 15 H 0.02 0.18 0.09 -0.55 8.60 8.35 2jx5A4 GLU 15 HA 0.05 -0.00 0.61 -0.75 4.29 4.19 2jx5A4 GLU 15 HB2 0.00 -0.04 0.07 -0.04 2.09 2.09 2jx5A4 GLU 15 HB3 0.02 -0.00 0.17 -0.04 1.99 2.13 2jx5A4 GLU 15 HG2 0.02 0.00 -0.24 -0.04 2.34 2.08 2jx5A4 GLU 15 HG3 0.02 0.10 -0.08 -0.04 2.34 2.34 2jx5A4 LEU 16 H 0.05 0.41 0.43 -0.55 8.37 8.72 2jx5A4 LEU 16 HA 0.05 0.11 0.92 -0.75 4.35 4.67 2jx5A4 LEU 16 HB2 0.04 0.15 0.07 -0.04 1.64 1.86 2jx5A4 LEU 16 HB3 0.03 -0.04 0.05 -0.04 1.64 1.63 2jx5A4 LEU 16 HG 0.03 -0.08 -0.16 -0.04 1.64 1.39 2jx5A4 LEU 16 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.73 2jx5A4 LEU 16 HD23 0.10 0.05 -0.51 -0.04 0.89 0.48 2jx5A4 PRO 17 HA 0.01 0.08 0.42 -0.51 4.44 4.44 2jx5A4 PRO 17 HB2 0.01 0.09 0.04 -0.04 2.28 2.38 2jx5A4 PRO 17 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2jx5A4 PRO 17 HG2 0.01 -0.04 -0.02 -0.04 2.03 1.94 2jx5A4 PRO 17 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2jx5A4 PRO 17 HD2 0.02 0.01 0.19 -0.04 3.68 3.86 2jx5A4 PRO 17 HD3 0.02 0.17 0.18 -0.04 3.65 3.98 2jx5A4 ALA 18 H 0.01 0.08 0.15 -0.55 8.40 8.09 2jx5A4 ALA 18 HA 0.01 0.13 0.53 -0.75 4.34 4.25 2jx5A4 ALA 18 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2jx5A4 GLY 19 H 0.01 0.16 0.18 -0.55 8.43 8.23 2jx5A4 GLY 19 HA2 0.01 0.01 0.31 -0.51 4.01 3.82 2jx5A4 GLY 19 HA3 0.01 0.06 0.43 -0.51 4.01 3.99 2jx5A4 ALA 20 H 0.01 0.27 -0.51 -0.55 8.40 7.62 2jx5A4 ALA 20 HA 0.01 -0.02 0.21 -0.75 4.34 3.78 2jx5A4 ALA 20 HB3 0.01 0.00 -0.00 -0.04 1.41 1.38 2jx5A4 ARG 21 H -0.00 0.02 0.21 -0.55 8.46 8.13 2jx5A4 ARG 21 HA 0.00 0.23 0.76 -0.75 4.34 4.58 2jx5A4 ARG 21 HB2 0.00 -0.02 -0.11 -0.04 1.90 1.72 2jx5A4 ARG 21 HB3 0.00 0.20 -0.24 -0.04 1.80 1.72 2jx5A4 ARG 21 HG2 -0.00 -0.07 0.02 -0.04 1.67 1.58 2jx5A4 ARG 21 HG3 -0.00 -0.27 0.01 -0.04 1.67 1.37 2jx5A4 ARG 21 HD2 0.00 0.01 -0.03 -0.04 3.22 3.17 2jx5A4 ARG 21 HD3 0.00 0.07 -0.04 -0.04 3.22 3.21 2jx5A4 ALA 22 H -0.00 0.62 0.17 -0.55 8.40 8.64 2jx5A4 ALA 22 HA -0.02 0.02 0.32 -0.75 4.34 3.90 2jx5A4 ALA 22 HB3 -0.00 0.03 -0.00 -0.04 1.41 1.40 2jx5A4 SER 23 H -0.01 0.14 -0.51 -0.55 8.46 7.54 2jx5A4 SER 23 HA -0.01 0.08 0.47 -0.75 4.49 4.27 2jx5A4 SER 23 HB2 -0.01 0.29 0.20 -0.04 3.95 4.39 2jx5A4 SER 23 HB3 -0.01 -0.11 0.15 -0.04 3.93 3.92 2jx5A4 GLN 24 H -0.01 0.10 0.02 -0.55 8.47 8.04 2jx5A4 GLN 24 HA -0.01 0.07 0.39 -0.75 4.36 4.06 2jx5A4 GLN 24 HB2 -0.00 -0.14 0.22 -0.04 2.15 2.18 2jx5A4 GLN 24 HB3 -0.00 0.08 -0.01 -0.04 2.02 2.05 2jx5A4 GLN 24 HG2 0.01 0.05 0.05 -0.04 2.40 2.47 2jx5A4 GLN 24 HG3 -0.00 0.01 0.08 -0.04 2.39 2.44 2jx5A4 GLN 24 HE21 0.00 -0.04 0.02 -0.04 6.97 6.91 2jx5A4 GLN 24 HE22 0.00 0.09 -0.05 -0.04 7.69 7.69 2jx5A4 LEU 25 H -0.03 0.44 -0.25 -0.55 8.37 7.99 2jx5A4 LEU 25 HA -0.07 0.07 0.39 -0.75 4.35 3.99 2jx5A4 LEU 25 HB2 -0.04 0.03 -0.04 -0.04 1.64 1.55 2jx5A4 LEU 25 HB3 -0.06 0.04 -0.03 -0.04 1.64 1.55 2jx5A4 LEU 25 HG -0.19 -0.01 -0.17 -0.04 1.64 1.24 2jx5A4 LEU 25 HD13 -0.18 0.01 -0.06 -0.04 0.93 0.66 2jx5A4 LEU 25 HD23 -0.06 -0.01 -0.17 -0.04 0.89 0.61 2jx5A4 SER 26 H -0.05 0.46 -0.27 -0.55 8.46 8.06 2jx5A4 SER 26 HA -0.08 -0.02 0.40 -0.75 4.49 4.03 2jx5A4 SER 26 HB2 -0.03 0.15 0.36 -0.04 3.95 4.38 2jx5A4 SER 26 HB3 -0.04 -0.07 0.03 -0.04 3.93 3.81 2jx5A4 ASN 27 H -0.04 0.54 -0.11 -0.55 8.53 8.38 2jx5A4 ASN 27 HA -0.04 0.04 0.43 -0.75 4.76 4.43 2jx5A4 ASN 27 HB2 -0.02 -0.03 0.07 -0.04 2.88 2.86 2jx5A4 ASN 27 HB3 -0.02 0.09 0.10 -0.04 2.79 2.92 2jx5A4 ASN 27 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.97 2jx5A4 ASN 27 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.67 2jx5A4 LEU 28 H -0.05 0.41 -0.25 -0.55 8.37 7.93 2jx5A4 LEU 28 HA 0.00 0.02 0.39 -0.75 4.35 4.01 2jx5A4 LEU 28 HB2 -0.05 0.09 0.27 -0.04 1.64 1.91 2jx5A4 LEU 28 HB3 -0.05 -0.02 -0.01 -0.04 1.64 1.52 2jx5A4 LEU 28 HG 0.03 -0.04 0.06 -0.04 1.64 1.65 2jx5A4 LEU 28 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.85 2jx5A4 LEU 28 HD23 0.16 -0.01 -0.00 -0.04 0.89 1.00 2jx5A4 LEU 29 H -0.16 0.60 -0.08 -0.55 8.37 8.19 2jx5A4 LEU 29 HA -0.11 0.07 0.51 -0.75 4.35 4.07 2jx5A4 LEU 29 HB2 -0.23 0.11 0.12 -0.04 1.64 1.60 2jx5A4 LEU 29 HB3 -0.26 -0.06 -0.02 -0.04 1.64 1.27 2jx5A4 LEU 29 HG -0.80 -0.01 -0.04 -0.04 1.64 0.75 2jx5A4 LEU 29 HD13 -0.42 -0.01 -0.07 -0.04 0.93 0.38 2jx5A4 LEU 29 HD23 -0.30 -0.01 -0.05 -0.04 0.89 0.49 2jx5A4 SER 30 H -0.10 0.51 -0.14 -0.55 8.46 8.18 2jx5A4 SER 30 HA -0.11 0.04 0.46 -0.75 4.49 4.11 2jx5A4 SER 30 HB2 -0.08 -0.03 0.13 -0.04 3.95 3.93 2jx5A4 SER 30 HB3 -0.06 0.01 0.19 -0.04 3.93 4.03 2jx5A4 SER 31 H -0.05 0.39 -0.56 -0.55 8.46 7.69 2jx5A4 SER 31 HA -0.02 -0.04 0.31 -0.75 4.49 3.99 2jx5A4 SER 31 HB2 -0.01 0.23 0.18 -0.04 3.95 4.31 2jx5A4 SER 31 HB3 0.00 -0.02 -0.04 -0.04 3.93 3.83 2jx5A4 SER 32 H -0.04 0.32 -0.58 -0.55 8.46 7.61 2jx5A4 SER 32 HA -0.01 0.01 0.43 -0.75 4.49 4.17 2jx5A4 SER 32 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 2jx5A4 SER 32 HB3 -0.06 0.09 -0.01 -0.04 3.93 3.90 2jx5A4 GLY 33 H -0.07 0.26 -0.18 -0.55 8.43 7.90 2jx5A4 GLY 33 HA2 -0.04 0.05 0.26 -0.51 4.01 3.77 2jx5A4 GLY 33 HA3 -0.04 0.08 0.90 -0.51 4.01 4.45 2jx5A4 MET 34 H -0.04 0.15 0.06 -0.55 8.47 8.09 2jx5A4 MET 34 HA -0.06 0.02 0.47 -0.75 4.52 4.20 2jx5A4 MET 34 HB2 -0.02 -0.02 0.19 -0.04 2.15 2.26 2jx5A4 MET 34 HB3 -0.02 0.04 0.09 -0.04 2.03 2.09 2jx5A4 MET 34 HG2 -0.02 -0.00 0.05 -0.04 2.63 2.62 2jx5A4 MET 34 HG3 -0.03 0.00 0.05 -0.04 2.56 2.54 2jx5A4 MET 34 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.07 2jx5A4 ALA 35 H -0.14 0.19 0.34 -0.55 8.40 8.25 2jx5A4 ALA 35 HA -0.52 0.15 0.71 -0.75 4.34 3.93 2jx5A4 ALA 35 HB3 -0.37 0.06 0.04 -0.04 1.41 1.10 2jx5A4 PHE 36 H -1.09 0.11 0.08 -0.55 8.34 6.89 2jx5A4 PHE 36 HA -0.14 0.22 0.91 -0.75 4.62 4.86 2jx5A4 PHE 36 HB2 -0.21 0.27 -0.33 -0.04 3.15 2.85 2jx5A4 PHE 36 HB3 -0.18 -0.02 0.00 -0.04 3.06 2.82 2jx5A4 PHE 36 HD2 -0.07 0.05 -0.27 -0.04 7.28 6.94 2jx5A4 PHE 36 HE2 -0.03 0.03 -0.10 -0.04 7.38 7.24 2jx5A4 PHE 36 HZ 0.00 0.02 -0.07 -0.04 7.32 7.23 2jx5A4 SER 37 H -0.14 0.32 0.25 -0.55 8.46 8.35 2jx5A4 SER 37 HA 0.07 0.02 0.56 -0.75 4.49 4.39 2jx5A4 SER 37 HB2 -0.17 0.11 0.20 -0.04 3.95 4.05 2jx5A4 SER 37 HB3 0.50 -0.04 -0.01 -0.04 3.93 4.33 2jx5A4 LEU 38 H 0.07 0.19 0.25 -0.55 8.37 8.33 2jx5A4 LEU 38 HA 0.05 0.13 0.80 -0.75 4.35 4.57 2jx5A4 LEU 38 HB2 0.01 -0.03 0.14 -0.04 1.64 1.71 2jx5A4 LEU 38 HB3 -0.00 -0.03 -0.08 -0.04 1.64 1.49 2jx5A4 LEU 38 HG -0.04 0.10 0.08 -0.04 1.64 1.74 2jx5A4 LEU 38 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 2jx5A4 LEU 38 HD23 0.13 -0.00 -0.35 -0.04 0.89 0.62 2jx5A4 HIS 39 H -0.20 0.79 0.35 -0.55 8.41 8.79 2jx5A4 HIS 39 HA 0.04 0.10 0.77 -0.75 4.63 4.79 2jx5A4 HIS 39 HB2 0.03 0.04 -0.40 -0.04 3.26 2.89 2jx5A4 HIS 39 HB3 0.08 -0.00 -0.39 -0.04 3.20 2.85 2jx5A4 HIS 39 HD2 0.29 0.04 -0.14 -0.04 6.97 7.11 2jx5A4 HIS 39 HE1 -0.02 -0.01 -0.09 -0.04 7.75 7.59 2jx5A4 THR 40 H 0.15 0.69 0.26 -0.55 8.28 8.83 2jx5A4 THR 40 HA 0.07 0.10 1.12 -0.75 4.39 4.93 2jx5A4 THR 40 HB 0.04 0.16 0.15 -0.04 4.32 4.63 2jx5A4 THR 40 HG23 0.03 -0.02 -0.13 -0.04 1.22 1.06 2jx5A4 GLN 41 H 0.08 0.22 0.18 -0.55 8.47 8.41 2jx5A4 GLN 41 HA 0.05 0.06 0.32 -0.75 4.36 4.04 2jx5A4 GLN 41 HB2 0.04 -0.05 -0.29 -0.04 2.15 1.80 2jx5A4 GLN 41 HB3 0.03 0.08 0.17 -0.04 2.02 2.25 2jx5A4 GLN 41 HG2 0.02 0.02 0.09 -0.04 2.40 2.49 2jx5A4 GLN 41 HG3 0.02 -0.00 0.05 -0.04 2.39 2.42 2jx5A4 GLN 41 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 2jx5A4 GLN 41 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 2jx5A4 GLY 42 H 0.29 0.01 -0.56 -0.55 8.43 7.63 2jx5A4 GLY 42 HA2 -0.42 0.00 0.14 -0.51 4.01 3.22 2jx5A4 GLY 42 HA3 -0.10 0.11 0.43 -0.51 4.01 3.94 2jx5A4 ARG 43 H 0.09 0.22 -0.30 -0.55 8.46 7.92 2jx5A4 ARG 43 HA -0.05 0.12 0.87 -0.75 4.34 4.53 2jx5A4 ARG 43 HB2 0.03 0.08 0.07 -0.04 1.90 2.04 2jx5A4 ARG 43 HB3 0.01 -0.01 0.03 -0.04 1.80 1.78 2jx5A4 ARG 43 HG2 -0.02 0.00 -0.07 -0.04 1.67 1.54 2jx5A4 ARG 43 HG3 -0.01 0.12 -0.56 -0.04 1.67 1.18 2jx5A4 ARG 43 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 2jx5A4 ARG 43 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 2jx5A4 VAL 44 H -0.00 0.14 0.11 -0.55 8.24 7.93 2jx5A4 VAL 44 HA 0.10 0.08 0.46 -0.75 4.13 4.01 2jx5A4 VAL 44 HB 0.02 -0.02 0.03 -0.04 2.12 2.11 2jx5A4 VAL 44 HG13 0.04 0.01 -0.01 -0.04 0.97 0.97 2jx5A4 VAL 44 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 2jx5A4 LEU 45 H 0.06 0.25 0.27 -0.55 8.37 8.41 2jx5A4 LEU 45 HA 0.03 0.11 0.80 -0.75 4.35 4.53 2jx5A4 LEU 45 HB2 0.04 0.11 0.18 -0.04 1.64 1.93 2jx5A4 LEU 45 HB3 0.02 0.01 -0.02 -0.04 1.64 1.60 2jx5A4 LEU 45 HG 0.04 -0.01 -0.03 -0.04 1.64 1.59 2jx5A4 LEU 45 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 2jx5A4 LEU 45 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 2jx5A4 SER 46 H 0.01 0.13 0.20 -0.55 8.46 8.26 2jx5A4 SER 46 HA 0.01 0.18 0.57 -0.75 4.49 4.50 2jx5A4 SER 46 HB2 0.01 -0.02 0.10 -0.04 3.95 3.99 2jx5A4 SER 46 HB3 0.01 0.14 0.09 -0.04 3.93 4.14 2jx5A4 GLU 47 H 0.00 0.23 0.17 -0.55 8.60 8.46 2jx5A4 GLU 47 HA -0.00 0.10 0.31 -0.75 4.29 3.94 2jx5A4 GLU 47 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 2jx5A4 GLU 47 HB3 -0.00 0.04 0.06 -0.04 1.99 2.04 2jx5A4 GLU 47 HG2 -0.00 0.05 0.05 -0.04 2.34 2.39 2jx5A4 GLU 47 HG3 0.00 -0.01 0.11 -0.04 2.34 2.40 2jx5A4 ALA 48 H 0.00 0.01 -0.42 -0.55 8.40 7.45 2jx5A4 ALA 48 HA 0.00 0.22 0.78 -0.75 4.34 4.59 2jx5A4 ALA 48 HB3 0.00 0.02 0.04 -0.04 1.41 1.42 2jx5A4 ALA 49 H 0.00 0.42 -0.40 -0.55 8.40 7.88 2jx5A4 ALA 49 HA 0.01 0.05 0.42 -0.75 4.34 4.07 2jx5A4 ALA 49 HB3 0.01 -0.03 0.19 -0.04 1.41 1.54 2jx5A4 GLU 50 H 0.01 0.19 0.25 -0.55 8.60 8.50 2jx5A4 GLU 50 HA 0.01 0.14 1.01 -0.75 4.29 4.70 2jx5A4 GLU 50 HB2 0.00 0.13 -0.00 -0.04 2.09 2.19 2jx5A4 GLU 50 HB3 0.00 -0.01 0.17 -0.04 1.99 2.12 2jx5A4 GLU 50 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 2jx5A4 GLU 50 HG3 0.01 0.01 -0.33 -0.04 2.34 1.98 2jx5A4 LEU 51 H 0.01 0.16 0.03 -0.55 8.37 8.02 2jx5A4 LEU 51 HA 0.01 0.18 0.78 -0.75 4.35 4.56 2jx5A4 LEU 51 HB2 0.01 -0.04 0.15 -0.04 1.64 1.72 2jx5A4 LEU 51 HB3 0.01 0.04 0.01 -0.04 1.64 1.67 2jx5A4 LEU 51 HG 0.01 0.06 -0.10 -0.04 1.64 1.57 2jx5A4 LEU 51 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 2jx5A4 LEU 51 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 2jx5A4 ASN 52 H 0.01 0.16 0.11 -0.55 8.53 8.27 2jx5A4 ASN 52 HA 0.01 0.08 0.31 -0.75 4.76 4.41 2jx5A4 ASN 52 HB2 0.01 0.14 -0.42 -0.04 2.88 2.57 2jx5A4 ASN 52 HB3 0.01 0.09 0.03 -0.04 2.79 2.88 2jx5A4 ASN 52 HD21 0.01 0.04 0.05 -0.04 7.03 7.09 2jx5A4 ASN 52 HD22 0.01 -0.03 0.07 -0.04 7.74 7.74 2jx5A4 ASP 53 H 0.01 0.16 0.14 -0.55 8.40 8.17 2jx5A4 ASP 53 HA 0.02 0.11 0.83 -0.75 4.63 4.83 2jx5A4 ASP 53 HB2 0.01 0.06 0.13 -0.04 2.71 2.87 2jx5A4 ASP 53 HB3 0.01 0.03 0.15 -0.04 2.70 2.85 2jx5A4 LYS 54 H 0.02 0.01 0.34 -0.55 8.42 8.24 2jx5A4 LYS 54 HA 0.03 -0.10 0.16 -0.75 4.32 3.65 2jx5A4 LYS 54 HB2 0.02 -0.09 -0.20 -0.04 1.87 1.55 2jx5A4 LYS 54 HB3 0.02 0.17 0.23 -0.04 1.79 2.17 2jx5A4 LYS 54 HG2 0.02 0.04 0.10 -0.04 1.46 1.57 2jx5A4 LYS 54 HG3 0.02 -0.06 0.03 -0.04 1.46 1.41 2jx5A4 LYS 54 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2jx5A4 LYS 54 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2jx5A4 LYS 54 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 2jx5A4 LYS 54 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2jx5A4 MET 55 H 0.03 0.51 0.00 -0.55 8.47 8.46 2jx5A4 MET 55 HA 0.02 0.13 0.26 -0.75 4.52 4.17 2jx5A4 MET 55 HB2 0.02 -0.05 0.00 -0.04 2.15 2.08 2jx5A4 MET 55 HB3 0.02 -0.08 0.04 -0.04 2.03 1.97 2jx5A4 MET 55 HG2 0.02 -0.19 -0.03 -0.04 2.63 2.38 2jx5A4 MET 55 HG3 0.02 0.16 -0.17 -0.04 2.56 2.54 2jx5A4 MET 55 HE3 0.01 -0.02 -0.11 -0.04 2.10 1.94 2jx5A4 VAL 56 H 0.02 0.14 0.01 -0.55 8.24 7.86 2jx5A4 VAL 56 HA 0.03 0.26 0.87 -0.75 4.13 4.54 2jx5A4 VAL 56 HB 0.02 -0.06 0.14 -0.04 2.12 2.18 2jx5A4 VAL 56 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.85 2jx5A4 VAL 56 HG23 0.02 0.02 -0.17 -0.04 0.95 0.78 2jx5A4 ILE 57 H 0.02 0.44 0.01 -0.55 8.25 8.17 2jx5A4 ILE 57 HA 0.00 0.08 0.76 -0.75 4.18 4.28 2jx5A4 ILE 57 HB -0.01 -0.00 -0.11 -0.04 1.89 1.73 2jx5A4 ILE 57 HG12 0.01 -0.05 -0.26 -0.04 1.49 1.15 2jx5A4 ILE 57 HG13 -0.02 0.03 -0.19 -0.04 1.21 0.99 2jx5A4 ILE 57 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.62 2jx5A4 ILE 57 HD13 0.01 -0.00 -0.31 -0.04 0.88 0.54 2jx5A4 ASP 58 H -0.06 0.37 0.23 -0.55 8.40 8.40 2jx5A4 ASP 58 HA -0.05 0.15 1.00 -0.75 4.63 4.97 2jx5A4 ASP 58 HB2 -0.05 -0.17 0.27 -0.04 2.71 2.71 2jx5A4 ASP 58 HB3 -0.32 -0.03 0.13 -0.04 2.70 2.44 2jx5A4 ALA 59 H -0.04 0.58 0.26 -0.55 8.40 8.66 2jx5A4 ALA 59 HA 0.04 0.01 0.64 -0.75 4.34 4.28 2jx5A4 ALA 59 HB3 0.12 -0.05 -0.04 -0.04 1.41 1.40 2jx5A4 PHE 60 H 0.10 0.74 0.34 -0.55 8.34 8.97 2jx5A4 PHE 60 HA -0.10 0.12 0.92 -0.75 4.62 4.81 2jx5A4 PHE 60 HB2 0.13 -0.01 0.01 -0.04 3.15 3.24 2jx5A4 PHE 60 HB3 0.10 0.05 0.11 -0.04 3.06 3.28 2jx5A4 PHE 60 HD2 0.15 0.02 -0.02 -0.04 7.28 7.39 2jx5A4 PHE 60 HE2 0.05 -0.03 -0.06 -0.04 7.38 7.30 2jx5A4 PHE 60 HZ 0.04 -0.05 -0.09 -0.04 7.32 7.18 2jx5A4 VAL 61 H -0.18 0.16 0.15 -0.55 8.24 7.82 2jx5A4 VAL 61 HA -0.31 0.07 0.81 -0.75 4.13 3.94 2jx5A4 VAL 61 HB -0.10 0.10 0.06 -0.04 2.12 2.14 2jx5A4 VAL 61 HG13 -0.64 -0.02 -0.10 -0.04 0.97 0.17 2jx5A4 VAL 61 HG23 -0.11 0.02 -0.12 -0.04 0.95 0.70 2jx5A4 PRO 62 HA -0.05 0.01 0.46 -0.51 4.44 4.35 2jx5A4 PRO 62 HB2 -0.01 0.13 -0.00 -0.04 2.28 2.35 2jx5A4 PRO 62 HB3 -0.06 -0.00 0.12 -0.04 2.02 2.04 2jx5A4 PRO 62 HG2 -0.04 0.04 0.08 -0.04 2.03 2.07 2jx5A4 PRO 62 HG3 -0.05 0.06 0.10 -0.04 2.03 2.10 2jx5A4 PRO 62 HD2 -0.07 0.09 0.22 -0.04 3.68 3.87 2jx5A4 PRO 62 HD3 -0.21 0.08 0.28 -0.04 3.65 3.76 2jx5A4 ALA 63 H 0.11 0.06 0.16 -0.55 8.40 8.19 2jx5A4 ALA 63 HA 0.04 0.05 0.38 -0.75 4.34 4.06 2jx5A4 ALA 63 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 2jx5A4 ASP 64 H 0.02 0.11 0.15 -0.55 8.40 8.13 2jx5A4 ASP 64 HA 0.01 0.07 0.54 -0.75 4.63 4.50 2jx5A4 ASP 64 HB2 0.01 0.03 0.20 -0.04 2.71 2.91 2jx5A4 ASP 64 HB3 0.01 -0.04 0.04 -0.04 2.70 2.67 2jx5A4 GLY 65 H 0.01 0.19 0.15 -0.55 8.43 8.23 2jx5A4 GLY 65 HA2 0.01 0.20 0.74 -0.51 4.01 4.46 2jx5A4 GLY 65 HA3 0.01 0.01 0.36 -0.51 4.01 3.88 2jx5A4 ALA 66 H 0.01 0.16 -0.46 -0.55 8.40 7.56 2jx5A4 ALA 66 HA 0.01 0.20 0.64 -0.75 4.34 4.44 2jx5A4 ALA 66 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 2jx5A4 GLY 67 H 0.00 -0.01 0.11 -0.55 8.43 7.99 2jx5A4 GLY 67 HA2 0.00 0.03 0.23 -0.51 4.01 3.77 2jx5A4 GLY 67 HA3 0.01 0.23 0.71 -0.51 4.01 4.44 2jx5A4 LEU 68 H 0.00 -0.01 0.14 -0.55 8.37 7.96 2jx5A4 LEU 68 HA 0.00 0.13 0.46 -0.75 4.35 4.18 2jx5A4 LEU 68 HB2 0.00 -0.06 0.21 -0.04 1.64 1.75 2jx5A4 LEU 68 HB3 0.00 0.03 0.07 -0.04 1.64 1.70 2jx5A4 LEU 68 HG 0.00 0.01 0.04 -0.04 1.64 1.66 2jx5A4 LEU 68 HD13 0.00 0.00 0.03 -0.04 0.93 0.93 2jx5A4 LEU 68 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2jx5A4 GLU 69 H 0.00 0.03 -0.02 -0.55 8.60 8.06 2jx5A4 GLU 69 HA 0.00 0.13 0.21 -0.75 4.29 3.88 2jx5A4 GLU 69 HB2 0.00 -0.01 0.04 -0.04 2.09 2.08 2jx5A4 GLU 69 HB3 0.00 0.05 0.05 -0.04 1.99 2.05 2jx5A4 GLU 69 HG2 0.00 -0.09 0.05 -0.04 2.34 2.27 2jx5A4 GLU 69 HG3 0.00 0.03 0.02 -0.04 2.34 2.35