============================================================================= 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 10.805 -5.284 3.192 -99.200 -91.000 PHE 36 1.000 19.447 -4.113 4.994 -99.200 -91.000 HIS 39 0.900 21.473 2.121 -3.701 -99.200 -91.000 PHE 60 1.000 25.600 0.996 1.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx5A9 MET 1 HA 0.02 -0.22 0.21 -0.75 4.52 3.77 2jx5A9 MET 1 HB2 0.02 0.14 -0.09 -0.04 2.15 2.18 2jx5A9 MET 1 HB3 0.02 0.05 -0.30 -0.04 2.03 1.76 2jx5A9 MET 1 HG2 0.01 -0.05 0.07 -0.04 2.63 2.62 2jx5A9 MET 1 HG3 0.01 -0.14 0.05 -0.04 2.56 2.44 2jx5A9 MET 1 HE3 0.01 0.01 0.04 -0.04 2.10 2.12 2jx5A9 LEU 2 H 0.02 -0.16 0.29 -0.55 8.37 7.97 2jx5A9 LEU 2 HA 0.05 0.29 1.01 -0.75 4.35 4.94 2jx5A9 LEU 2 HB2 0.02 0.06 0.13 -0.04 1.64 1.82 2jx5A9 LEU 2 HB3 0.02 -0.15 0.18 -0.04 1.64 1.66 2jx5A9 LEU 2 HG 0.04 -0.04 -0.06 -0.04 1.64 1.53 2jx5A9 LEU 2 HD13 0.03 0.02 -0.12 -0.04 0.93 0.82 2jx5A9 LEU 2 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 2jx5A9 VAL 3 H 0.09 0.57 0.26 -0.55 8.24 8.61 2jx5A9 VAL 3 HA 0.04 0.06 0.68 -0.75 4.13 4.15 2jx5A9 VAL 3 HB 0.04 -0.02 -0.01 -0.04 2.12 2.10 2jx5A9 VAL 3 HG13 0.00 -0.00 -0.21 -0.04 0.97 0.72 2jx5A9 VAL 3 HG23 0.05 0.09 -0.30 -0.04 0.95 0.75 2jx5A9 ILE 4 H 0.04 0.69 0.02 -0.55 8.25 8.45 2jx5A9 ILE 4 HA 0.09 -0.00 0.59 -0.75 4.18 4.10 2jx5A9 ILE 4 HB 0.03 0.06 0.36 -0.04 1.89 2.30 2jx5A9 ILE 4 HG12 0.04 -0.05 -0.01 -0.04 1.49 1.43 2jx5A9 ILE 4 HG13 0.02 0.03 -0.02 -0.04 1.21 1.20 2jx5A9 ILE 4 HG23 0.03 0.01 -0.17 -0.04 0.93 0.76 2jx5A9 ILE 4 HD13 0.04 -0.00 -0.06 -0.04 0.88 0.81 2jx5A9 VAL 5 H 0.20 0.37 0.36 -0.55 8.24 8.62 2jx5A9 VAL 5 HA 0.02 0.19 0.70 -0.75 4.13 4.29 2jx5A9 VAL 5 HB 0.34 0.19 0.20 -0.04 2.12 2.81 2jx5A9 VAL 5 HG13 0.05 -0.00 -0.17 -0.04 0.97 0.80 2jx5A9 VAL 5 HG23 -0.26 -0.00 -0.06 -0.04 0.95 0.59 2jx5A9 ARG 6 H 0.01 0.71 0.45 -0.55 8.46 9.08 2jx5A9 ARG 6 HA 0.04 0.04 1.02 -0.75 4.34 4.68 2jx5A9 ARG 6 HB2 -0.01 -0.09 0.22 -0.04 1.90 1.97 2jx5A9 ARG 6 HB3 0.00 0.14 0.08 -0.04 1.80 1.99 2jx5A9 ARG 6 HG2 0.02 -0.07 -0.21 -0.04 1.67 1.37 2jx5A9 ARG 6 HG3 -0.00 0.00 -0.04 -0.04 1.67 1.59 2jx5A9 ARG 6 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 2jx5A9 ARG 6 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.08 2jx5A9 LEU 7 H 0.02 0.28 0.10 -0.55 8.37 8.23 2jx5A9 LEU 7 HA -0.10 0.15 0.59 -0.75 4.35 4.23 2jx5A9 LEU 7 HB2 0.01 -0.00 -0.04 -0.04 1.64 1.57 2jx5A9 LEU 7 HB3 -0.05 -0.12 -0.03 -0.04 1.64 1.40 2jx5A9 LEU 7 HG -0.16 0.03 -0.01 -0.04 1.64 1.47 2jx5A9 LEU 7 HD13 0.16 0.03 -0.11 -0.04 0.93 0.97 2jx5A9 LEU 7 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.79 2jx5A9 GLN 8 H -0.18 0.13 0.15 -0.55 8.47 8.02 2jx5A9 GLN 8 HA -0.04 0.09 0.41 -0.75 4.36 4.07 2jx5A9 GLN 8 HB2 -0.07 -0.11 0.12 -0.04 2.15 2.05 2jx5A9 GLN 8 HB3 -0.04 0.04 0.03 -0.04 2.02 2.01 2jx5A9 GLN 8 HG2 -0.10 0.03 0.15 -0.04 2.40 2.44 2jx5A9 GLN 8 HG3 -0.20 -0.01 0.12 -0.04 2.39 2.25 2jx5A9 GLN 8 HE21 -0.08 -0.02 0.01 -0.04 6.97 6.84 2jx5A9 GLN 8 HE22 -0.05 0.02 -0.00 -0.04 7.69 7.62 2jx5A9 ASP 9 H -0.03 0.01 -0.29 -0.55 8.40 7.54 2jx5A9 ASP 9 HA -0.01 0.24 0.82 -0.75 4.63 4.94 2jx5A9 ASP 9 HB2 -0.01 -0.05 -0.11 -0.04 2.71 2.50 2jx5A9 ASP 9 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.77 2jx5A9 GLN 10 H -0.01 0.61 -0.14 -0.55 8.47 8.38 2jx5A9 GLN 10 HA 0.01 0.15 0.61 -0.75 4.36 4.37 2jx5A9 GLN 10 HB2 0.00 -0.11 -0.11 -0.04 2.15 1.90 2jx5A9 GLN 10 HB3 0.02 0.04 0.08 -0.04 2.02 2.11 2jx5A9 GLN 10 HG2 0.00 0.08 0.12 -0.04 2.40 2.56 2jx5A9 GLN 10 HG3 -0.00 -0.06 -0.52 -0.04 2.39 1.77 2jx5A9 GLN 10 HE21 0.01 0.02 0.03 -0.04 6.97 6.99 2jx5A9 GLN 10 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2jx5A9 THR 11 H 0.02 0.24 0.18 -0.55 8.28 8.17 2jx5A9 THR 11 HA 0.04 0.15 1.02 -0.75 4.39 4.84 2jx5A9 THR 11 HB 0.02 -0.01 0.06 -0.04 4.32 4.34 2jx5A9 THR 11 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 2jx5A9 LEU 12 H 0.08 0.57 0.18 -0.55 8.37 8.66 2jx5A9 LEU 12 HA 0.03 0.10 0.69 -0.75 4.35 4.41 2jx5A9 LEU 12 HB2 0.07 -0.07 -0.29 -0.04 1.64 1.31 2jx5A9 LEU 12 HB3 0.17 0.01 0.08 -0.04 1.64 1.86 2jx5A9 LEU 12 HG -0.01 -0.05 0.00 -0.04 1.64 1.55 2jx5A9 LEU 12 HD13 -0.17 -0.02 -0.07 -0.04 0.93 0.63 2jx5A9 LEU 12 HD23 -0.01 0.03 0.15 -0.04 0.89 1.02 2jx5A9 PRO 13 HA 0.11 -0.04 0.54 -0.51 4.44 4.53 2jx5A9 PRO 13 HB2 0.01 0.02 -0.08 -0.04 2.28 2.19 2jx5A9 PRO 13 HB3 0.03 0.00 0.05 -0.04 2.02 2.06 2jx5A9 PRO 13 HG2 -0.04 0.05 0.07 -0.04 2.03 2.06 2jx5A9 PRO 13 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 2jx5A9 PRO 13 HD2 -0.02 0.14 0.24 -0.04 3.68 4.00 2jx5A9 PRO 13 HD3 0.02 0.11 0.09 -0.04 3.65 3.83 2jx5A9 PHE 14 H 0.18 0.27 0.19 -0.55 8.34 8.42 2jx5A9 PHE 14 HA 0.01 0.17 0.95 -0.75 4.62 4.99 2jx5A9 PHE 14 HB2 0.01 0.16 0.22 -0.04 3.15 3.50 2jx5A9 PHE 14 HB3 0.00 -0.04 -0.03 -0.04 3.06 2.96 2jx5A9 PHE 14 HD2 0.01 0.02 -0.12 -0.04 7.28 7.15 2jx5A9 PHE 14 HE2 0.02 0.02 -0.13 -0.04 7.38 7.25 2jx5A9 PHE 14 HZ 0.01 0.06 -0.04 -0.04 7.32 7.31 2jx5A9 GLU 15 H -0.03 0.20 0.09 -0.55 8.60 8.31 2jx5A9 GLU 15 HA 0.04 0.05 0.72 -0.75 4.29 4.35 2jx5A9 GLU 15 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 2jx5A9 GLU 15 HB3 -0.01 -0.01 0.17 -0.04 1.99 2.09 2jx5A9 GLU 15 HG2 0.01 -0.02 -0.21 -0.04 2.34 2.09 2jx5A9 GLU 15 HG3 0.01 0.13 -0.09 -0.04 2.34 2.35 2jx5A9 LEU 16 H 0.05 0.57 0.42 -0.55 8.37 8.87 2jx5A9 LEU 16 HA 0.05 0.12 0.89 -0.75 4.35 4.65 2jx5A9 LEU 16 HB2 0.04 0.17 0.04 -0.04 1.64 1.86 2jx5A9 LEU 16 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 2jx5A9 LEU 16 HG 0.04 -0.07 -0.15 -0.04 1.64 1.42 2jx5A9 LEU 16 HD13 0.03 -0.04 -0.10 -0.04 0.93 0.78 2jx5A9 LEU 16 HD23 0.15 0.05 -0.48 -0.04 0.89 0.57 2jx5A9 PRO 17 HA 0.01 0.08 0.40 -0.51 4.44 4.42 2jx5A9 PRO 17 HB2 0.01 0.08 -0.04 -0.04 2.28 2.30 2jx5A9 PRO 17 HB3 0.01 0.03 0.08 -0.04 2.02 2.11 2jx5A9 PRO 17 HG2 0.01 -0.05 -0.06 -0.04 2.03 1.89 2jx5A9 PRO 17 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 2jx5A9 PRO 17 HD2 0.03 0.02 0.18 -0.04 3.68 3.86 2jx5A9 PRO 17 HD3 0.03 0.18 0.17 -0.04 3.65 3.98 2jx5A9 ALA 18 H 0.01 0.09 0.13 -0.55 8.40 8.08 2jx5A9 ALA 18 HA 0.01 0.13 0.54 -0.75 4.34 4.26 2jx5A9 ALA 18 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 2jx5A9 GLY 19 H 0.01 0.19 0.20 -0.55 8.43 8.28 2jx5A9 GLY 19 HA2 0.01 0.03 0.32 -0.51 4.01 3.85 2jx5A9 GLY 19 HA3 0.00 0.11 0.65 -0.51 4.01 4.26 2jx5A9 ALA 20 H 0.01 0.28 -0.23 -0.55 8.40 7.92 2jx5A9 ALA 20 HA 0.01 0.01 0.21 -0.75 4.34 3.81 2jx5A9 ALA 20 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 2jx5A9 ARG 21 H 0.00 0.08 0.18 -0.55 8.46 8.17 2jx5A9 ARG 21 HA -0.00 0.19 0.75 -0.75 4.34 4.53 2jx5A9 ARG 21 HB2 -0.00 0.00 -0.09 -0.04 1.90 1.77 2jx5A9 ARG 21 HB3 -0.00 -0.14 0.03 -0.04 1.80 1.65 2jx5A9 ARG 21 HG2 0.00 -0.04 -0.40 -0.04 1.67 1.20 2jx5A9 ARG 21 HG3 0.00 0.09 0.07 -0.04 1.67 1.79 2jx5A9 ARG 21 HD2 0.00 -0.08 -0.06 -0.04 3.22 3.04 2jx5A9 ARG 21 HD3 0.00 -0.01 -0.08 -0.04 3.22 3.09 2jx5A9 ALA 22 H -0.00 0.55 0.17 -0.55 8.40 8.57 2jx5A9 ALA 22 HA -0.02 0.03 0.34 -0.75 4.34 3.94 2jx5A9 ALA 22 HB3 -0.00 0.04 0.02 -0.04 1.41 1.42 2jx5A9 SER 23 H -0.01 0.24 -0.17 -0.55 8.46 7.98 2jx5A9 SER 23 HA -0.02 0.06 0.39 -0.75 4.49 4.16 2jx5A9 SER 23 HB2 -0.01 0.02 0.15 -0.04 3.95 4.07 2jx5A9 SER 23 HB3 -0.01 0.03 0.14 -0.04 3.93 4.04 2jx5A9 GLN 24 H -0.01 0.09 -0.19 -0.55 8.47 7.81 2jx5A9 GLN 24 HA -0.01 0.06 0.37 -0.75 4.36 4.02 2jx5A9 GLN 24 HB2 -0.00 -0.07 0.16 -0.04 2.15 2.20 2jx5A9 GLN 24 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 2jx5A9 GLN 24 HG2 0.01 0.05 -0.04 -0.04 2.40 2.39 2jx5A9 GLN 24 HG3 0.00 0.01 0.06 -0.04 2.39 2.42 2jx5A9 GLN 24 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 2jx5A9 GLN 24 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 2jx5A9 LEU 25 H -0.03 0.43 -0.14 -0.55 8.37 8.09 2jx5A9 LEU 25 HA -0.06 0.05 0.37 -0.75 4.35 3.95 2jx5A9 LEU 25 HB2 -0.05 -0.00 0.01 -0.04 1.64 1.56 2jx5A9 LEU 25 HB3 -0.08 0.08 0.04 -0.04 1.64 1.64 2jx5A9 LEU 25 HG -0.26 0.00 -0.16 -0.04 1.64 1.18 2jx5A9 LEU 25 HD13 -0.22 0.01 -0.04 -0.04 0.93 0.64 2jx5A9 LEU 25 HD23 -0.09 -0.01 -0.14 -0.04 0.89 0.60 2jx5A9 SER 26 H -0.06 0.65 -0.16 -0.55 8.46 8.34 2jx5A9 SER 26 HA -0.13 0.01 0.39 -0.75 4.49 4.00 2jx5A9 SER 26 HB2 -0.05 0.12 0.27 -0.04 3.95 4.25 2jx5A9 SER 26 HB3 -0.06 -0.03 -0.00 -0.04 3.93 3.79 2jx5A9 ASN 27 H -0.05 0.57 -0.07 -0.55 8.53 8.43 2jx5A9 ASN 27 HA -0.06 0.02 0.43 -0.75 4.76 4.39 2jx5A9 ASN 27 HB2 -0.03 -0.05 0.08 -0.04 2.88 2.85 2jx5A9 ASN 27 HB3 -0.02 0.12 0.13 -0.04 2.79 2.98 2jx5A9 ASN 27 HD21 -0.01 -0.00 -0.03 -0.04 7.03 6.94 2jx5A9 ASN 27 HD22 -0.01 -0.02 -0.06 -0.04 7.74 7.61 2jx5A9 LEU 28 H -0.04 0.41 -0.26 -0.55 8.37 7.93 2jx5A9 LEU 28 HA 0.05 -0.00 0.38 -0.75 4.35 4.02 2jx5A9 LEU 28 HB2 -0.01 0.06 0.24 -0.04 1.64 1.89 2jx5A9 LEU 28 HB3 0.16 -0.01 -0.03 -0.04 1.64 1.73 2jx5A9 LEU 28 HG 0.07 -0.04 0.03 -0.04 1.64 1.66 2jx5A9 LEU 28 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.86 2jx5A9 LEU 28 HD23 0.23 -0.01 -0.00 -0.04 0.89 1.07 2jx5A9 LEU 29 H -0.18 0.56 -0.10 -0.55 8.37 8.11 2jx5A9 LEU 29 HA -0.01 0.05 0.52 -0.75 4.35 4.15 2jx5A9 LEU 29 HB2 -0.35 0.09 0.16 -0.04 1.64 1.49 2jx5A9 LEU 29 HB3 -0.53 -0.01 0.00 -0.04 1.64 1.06 2jx5A9 LEU 29 HG -1.07 -0.03 -0.02 -0.04 1.64 0.48 2jx5A9 LEU 29 HD13 -0.42 0.03 -0.10 -0.04 0.93 0.40 2jx5A9 LEU 29 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.65 2jx5A9 SER 30 H -0.18 0.48 -0.03 -0.55 8.46 8.19 2jx5A9 SER 30 HA -0.22 0.07 0.28 -0.75 4.49 3.87 2jx5A9 SER 30 HB2 -0.14 -0.02 0.11 -0.04 3.95 3.85 2jx5A9 SER 30 HB3 -0.09 0.02 0.14 -0.04 3.93 3.96 2jx5A9 SER 31 H -0.05 0.52 -0.35 -0.55 8.46 8.04 2jx5A9 SER 31 HA -0.02 -0.01 0.37 -0.75 4.49 4.08 2jx5A9 SER 31 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.91 2jx5A9 SER 31 HB3 0.01 0.13 0.05 -0.04 3.93 4.08 2jx5A9 SER 32 H 0.00 0.28 -0.57 -0.55 8.46 7.63 2jx5A9 SER 32 HA 0.03 -0.01 0.78 -0.75 4.49 4.54 2jx5A9 SER 32 HB2 0.16 0.03 0.30 -0.04 3.95 4.40 2jx5A9 SER 32 HB3 0.10 -0.12 0.08 -0.04 3.93 3.94 2jx5A9 GLY 33 H 0.03 0.17 0.09 -0.55 8.43 8.17 2jx5A9 GLY 33 HA2 0.04 -0.07 0.38 -0.51 4.01 3.85 2jx5A9 GLY 33 HA3 0.08 -0.01 0.54 -0.51 4.01 4.10 2jx5A9 MET 34 H 0.10 0.24 0.25 -0.55 8.47 8.51 2jx5A9 MET 34 HA 0.01 0.21 0.86 -0.75 4.52 4.84 2jx5A9 MET 34 HB2 0.30 -0.04 -0.00 -0.04 2.15 2.37 2jx5A9 MET 34 HB3 0.14 -0.11 0.08 -0.04 2.03 2.10 2jx5A9 MET 34 HG2 0.06 0.15 -0.26 -0.04 2.63 2.54 2jx5A9 MET 34 HG3 0.10 -0.05 -0.09 -0.04 2.56 2.47 2jx5A9 MET 34 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 2jx5A9 ALA 35 H -0.03 0.13 0.08 -0.55 8.40 8.02 2jx5A9 ALA 35 HA -0.47 0.19 0.85 -0.75 4.34 4.15 2jx5A9 ALA 35 HB3 -0.12 0.02 0.05 -0.04 1.41 1.32 2jx5A9 PHE 36 H -1.11 0.20 0.00 -0.55 8.34 6.89 2jx5A9 PHE 36 HA -0.15 0.19 0.95 -0.75 4.62 4.86 2jx5A9 PHE 36 HB2 -0.19 0.27 -0.24 -0.04 3.15 2.95 2jx5A9 PHE 36 HB3 -0.18 -0.06 -0.02 -0.04 3.06 2.77 2jx5A9 PHE 36 HD2 -0.06 0.03 -0.30 -0.04 7.28 6.91 2jx5A9 PHE 36 HE2 -0.03 -0.02 -0.13 -0.04 7.38 7.16 2jx5A9 PHE 36 HZ 0.01 0.04 -0.07 -0.04 7.32 7.25 2jx5A9 SER 37 H -0.09 0.39 0.29 -0.55 8.46 8.49 2jx5A9 SER 37 HA 0.06 0.06 0.59 -0.75 4.49 4.45 2jx5A9 SER 37 HB2 0.15 -0.02 0.10 -0.04 3.95 4.14 2jx5A9 SER 37 HB3 0.06 0.14 0.19 -0.04 3.93 4.28 2jx5A9 LEU 38 H 0.10 0.15 0.18 -0.55 8.37 8.25 2jx5A9 LEU 38 HA 0.11 0.33 0.97 -0.75 4.35 5.00 2jx5A9 LEU 38 HB2 -0.00 -0.03 0.11 -0.04 1.64 1.68 2jx5A9 LEU 38 HB3 -0.01 -0.05 -0.12 -0.04 1.64 1.41 2jx5A9 LEU 38 HG -0.11 -0.01 -0.17 -0.04 1.64 1.30 2jx5A9 LEU 38 HD13 0.07 0.01 -0.26 -0.04 0.93 0.72 2jx5A9 LEU 38 HD23 -0.06 -0.00 -0.32 -0.04 0.89 0.47 2jx5A9 HIS 39 H -0.05 0.78 0.26 -0.55 8.41 8.86 2jx5A9 HIS 39 HA 0.03 0.10 1.00 -0.75 4.63 5.01 2jx5A9 HIS 39 HB2 0.02 0.08 -0.58 -0.04 3.26 2.74 2jx5A9 HIS 39 HB3 0.06 -0.07 -0.22 -0.04 3.20 2.93 2jx5A9 HIS 39 HD2 0.19 0.01 -0.08 -0.04 6.97 7.03 2jx5A9 HIS 39 HE1 -0.02 -0.00 -0.10 -0.04 7.75 7.59 2jx5A9 THR 40 H 0.07 0.54 0.27 -0.55 8.28 8.60 2jx5A9 THR 40 HA -0.06 0.12 1.05 -0.75 4.39 4.75 2jx5A9 THR 40 HB -0.02 0.03 0.12 -0.04 4.32 4.40 2jx5A9 THR 40 HG23 0.01 0.02 -0.01 -0.04 1.22 1.19 2jx5A9 GLN 41 H 0.01 0.23 0.20 -0.55 8.47 8.35 2jx5A9 GLN 41 HA 0.02 0.05 0.35 -0.75 4.36 4.03 2jx5A9 GLN 41 HB2 0.02 -0.04 -0.33 -0.04 2.15 1.75 2jx5A9 GLN 41 HB3 0.02 0.07 0.20 -0.04 2.02 2.27 2jx5A9 GLN 41 HG2 0.01 0.01 0.11 -0.04 2.40 2.50 2jx5A9 GLN 41 HG3 0.01 -0.01 0.06 -0.04 2.39 2.41 2jx5A9 GLN 41 HE21 0.01 0.00 0.04 -0.04 6.97 6.98 2jx5A9 GLN 41 HE22 0.01 -0.00 0.02 -0.04 7.69 7.67 2jx5A9 GLY 42 H 0.09 0.01 -0.52 -0.55 8.43 7.47 2jx5A9 GLY 42 HA2 0.14 -0.00 0.17 -0.51 4.01 3.81 2jx5A9 GLY 42 HA3 0.05 0.10 0.43 -0.51 4.01 4.07 2jx5A9 ARG 43 H 0.10 0.53 -0.42 -0.55 8.46 8.13 2jx5A9 ARG 43 HA 0.01 0.10 0.84 -0.75 4.34 4.54 2jx5A9 ARG 43 HB2 0.03 0.06 0.02 -0.04 1.90 1.97 2jx5A9 ARG 43 HB3 0.02 -0.02 0.05 -0.04 1.80 1.81 2jx5A9 ARG 43 HG2 0.01 0.04 -0.08 -0.04 1.67 1.60 2jx5A9 ARG 43 HG3 0.02 0.14 -0.36 -0.04 1.67 1.43 2jx5A9 ARG 43 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2jx5A9 ARG 43 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.14 2jx5A9 VAL 44 H 0.02 0.11 0.12 -0.55 8.24 7.94 2jx5A9 VAL 44 HA 0.14 0.04 0.47 -0.75 4.13 4.02 2jx5A9 VAL 44 HB 0.05 0.05 0.01 -0.04 2.12 2.20 2jx5A9 VAL 44 HG13 0.02 0.01 -0.01 -0.04 0.97 0.95 2jx5A9 VAL 44 HG23 0.01 -0.00 0.00 -0.04 0.95 0.92 2jx5A9 LEU 45 H 0.07 0.30 0.29 -0.55 8.37 8.49 2jx5A9 LEU 45 HA 0.03 0.12 0.92 -0.75 4.35 4.66 2jx5A9 LEU 45 HB2 0.03 0.29 0.27 -0.04 1.64 2.19 2jx5A9 LEU 45 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 2jx5A9 LEU 45 HG 0.02 -0.04 -0.04 -0.04 1.64 1.55 2jx5A9 LEU 45 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 2jx5A9 LEU 45 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 2jx5A9 SER 46 H 0.02 0.16 0.18 -0.55 8.46 8.27 2jx5A9 SER 46 HA 0.01 0.17 0.54 -0.75 4.49 4.46 2jx5A9 SER 46 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 2jx5A9 SER 46 HB3 0.01 0.14 0.10 -0.04 3.93 4.13 2jx5A9 GLU 47 H 0.01 0.22 0.19 -0.55 8.60 8.47 2jx5A9 GLU 47 HA -0.00 0.07 0.39 -0.75 4.29 3.99 2jx5A9 GLU 47 HB2 0.00 -0.00 0.11 -0.04 2.09 2.15 2jx5A9 GLU 47 HB3 -0.00 0.04 0.08 -0.04 1.99 2.07 2jx5A9 GLU 47 HG2 -0.00 0.04 0.07 -0.04 2.34 2.40 2jx5A9 GLU 47 HG3 0.00 -0.02 0.12 -0.04 2.34 2.41 2jx5A9 ALA 48 H 0.00 0.00 -0.39 -0.55 8.40 7.47 2jx5A9 ALA 48 HA 0.00 0.24 0.79 -0.75 4.34 4.62 2jx5A9 ALA 48 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 2jx5A9 ALA 49 H 0.00 0.34 -0.41 -0.55 8.40 7.78 2jx5A9 ALA 49 HA 0.01 0.04 0.43 -0.75 4.34 4.07 2jx5A9 ALA 49 HB3 0.01 -0.02 0.17 -0.04 1.41 1.53 2jx5A9 GLU 50 H 0.00 0.13 0.20 -0.55 8.60 8.39 2jx5A9 GLU 50 HA 0.00 0.15 0.72 -0.75 4.29 4.41 2jx5A9 GLU 50 HB2 0.00 -0.06 0.24 -0.04 2.09 2.23 2jx5A9 GLU 50 HB3 0.00 0.04 0.24 -0.04 1.99 2.23 2jx5A9 GLU 50 HG2 0.00 0.16 0.07 -0.04 2.34 2.53 2jx5A9 GLU 50 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 2jx5A9 LEU 51 H 0.00 0.17 0.08 -0.55 8.37 8.07 2jx5A9 LEU 51 HA 0.01 0.01 0.24 -0.75 4.35 3.86 2jx5A9 LEU 51 HB2 0.00 -0.05 0.04 -0.04 1.64 1.58 2jx5A9 LEU 51 HB3 0.00 -0.06 -0.05 -0.04 1.64 1.49 2jx5A9 LEU 51 HG 0.01 0.20 -0.30 -0.04 1.64 1.50 2jx5A9 LEU 51 HD13 0.00 -0.02 -0.29 -0.04 0.93 0.58 2jx5A9 LEU 51 HD23 0.01 -0.05 -0.45 -0.04 0.89 0.35 2jx5A9 ASN 52 H 0.01 0.10 0.10 -0.55 8.53 8.18 2jx5A9 ASN 52 HA 0.01 0.21 0.82 -0.75 4.76 5.05 2jx5A9 ASN 52 HB2 0.01 -0.03 -0.09 -0.04 2.88 2.73 2jx5A9 ASN 52 HB3 0.01 0.10 -0.07 -0.04 2.79 2.79 2jx5A9 ASN 52 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.95 2jx5A9 ASN 52 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 2jx5A9 ASP 53 H 0.01 0.14 0.14 -0.55 8.40 8.14 2jx5A9 ASP 53 HA 0.02 0.04 0.76 -0.75 4.63 4.69 2jx5A9 ASP 53 HB2 0.01 0.08 0.14 -0.04 2.71 2.90 2jx5A9 ASP 53 HB3 0.01 0.03 0.14 -0.04 2.70 2.84 2jx5A9 LYS 54 H 0.02 -0.09 0.33 -0.55 8.42 8.12 2jx5A9 LYS 54 HA 0.02 -0.03 0.31 -0.75 4.32 3.87 2jx5A9 LYS 54 HB2 0.01 -0.07 -0.06 -0.04 1.87 1.71 2jx5A9 LYS 54 HB3 0.01 0.16 0.10 -0.04 1.79 2.02 2jx5A9 LYS 54 HG2 0.01 0.01 0.12 -0.04 1.46 1.56 2jx5A9 LYS 54 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 2jx5A9 LYS 54 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2jx5A9 LYS 54 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2jx5A9 LYS 54 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2jx5A9 LYS 54 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2jx5A9 MET 55 H 0.02 0.45 -0.14 -0.55 8.47 8.25 2jx5A9 MET 55 HA 0.01 0.24 0.80 -0.75 4.52 4.81 2jx5A9 MET 55 HB2 0.01 -0.09 0.11 -0.04 2.15 2.13 2jx5A9 MET 55 HB3 0.01 0.07 -0.22 -0.04 2.03 1.85 2jx5A9 MET 55 HG2 0.01 0.38 0.06 -0.04 2.63 3.04 2jx5A9 MET 55 HG3 0.01 -0.14 -0.34 -0.04 2.56 2.05 2jx5A9 MET 55 HE3 -0.00 -0.05 -0.12 -0.04 2.10 1.88 2jx5A9 VAL 56 H 0.00 0.21 0.13 -0.55 8.24 8.03 2jx5A9 VAL 56 HA 0.01 0.12 0.93 -0.75 4.13 4.44 2jx5A9 VAL 56 HB -0.00 -0.07 0.09 -0.04 2.12 2.09 2jx5A9 VAL 56 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.85 2jx5A9 VAL 56 HG23 0.01 -0.01 -0.28 -0.04 0.95 0.63 2jx5A9 ILE 57 H -0.00 0.69 -0.03 -0.55 8.25 8.36 2jx5A9 ILE 57 HA -0.05 0.11 0.85 -0.75 4.18 4.34 2jx5A9 ILE 57 HB -0.04 0.00 -0.19 -0.04 1.89 1.62 2jx5A9 ILE 57 HG12 -0.02 -0.09 -0.45 -0.04 1.49 0.89 2jx5A9 ILE 57 HG13 -0.04 0.03 -0.22 -0.04 1.21 0.94 2jx5A9 ILE 57 HG23 -0.05 -0.00 -0.38 -0.04 0.93 0.45 2jx5A9 ILE 57 HD13 -0.02 0.00 -0.21 -0.04 0.88 0.61 2jx5A9 ASP 58 H -0.20 0.50 0.19 -0.55 8.40 8.35 2jx5A9 ASP 58 HA -0.11 0.11 0.80 -0.75 4.63 4.69 2jx5A9 ASP 58 HB2 -0.32 -0.10 0.18 -0.04 2.71 2.43 2jx5A9 ASP 58 HB3 -1.24 -0.04 0.22 -0.04 2.70 1.59 2jx5A9 ALA 59 H -0.02 0.56 0.31 -0.55 8.40 8.71 2jx5A9 ALA 59 HA 0.17 0.17 0.73 -0.75 4.34 4.65 2jx5A9 ALA 59 HB3 0.09 0.01 -0.07 -0.04 1.41 1.40 2jx5A9 PHE 60 H 0.29 0.72 0.30 -0.55 8.34 9.10 2jx5A9 PHE 60 HA -0.02 0.12 0.95 -0.75 4.62 4.93 2jx5A9 PHE 60 HB2 0.14 0.01 -0.03 -0.04 3.15 3.24 2jx5A9 PHE 60 HB3 0.27 0.00 0.03 -0.04 3.06 3.32 2jx5A9 PHE 60 HD2 0.06 -0.02 -0.05 -0.04 7.28 7.23 2jx5A9 PHE 60 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 2jx5A9 PHE 60 HZ 0.01 -0.02 -0.09 -0.04 7.32 7.17 2jx5A9 VAL 61 H -0.15 0.15 0.15 -0.55 8.24 7.83 2jx5A9 VAL 61 HA -0.31 0.10 0.84 -0.75 4.13 4.01 2jx5A9 VAL 61 HB -0.12 0.10 0.07 -0.04 2.12 2.14 2jx5A9 VAL 61 HG13 -0.62 -0.02 -0.13 -0.04 0.97 0.15 2jx5A9 VAL 61 HG23 -0.12 -0.00 -0.04 -0.04 0.95 0.75 2jx5A9 PRO 62 HA -0.06 0.01 0.47 -0.51 4.44 4.36 2jx5A9 PRO 62 HB2 -0.02 0.10 0.01 -0.04 2.28 2.33 2jx5A9 PRO 62 HB3 -0.07 -0.01 0.13 -0.04 2.02 2.04 2jx5A9 PRO 62 HG2 -0.04 0.04 0.14 -0.04 2.03 2.13 2jx5A9 PRO 62 HG3 -0.06 0.07 0.14 -0.04 2.03 2.13 2jx5A9 PRO 62 HD2 -0.08 0.07 0.25 -0.04 3.68 3.88 2jx5A9 PRO 62 HD3 -0.22 0.10 0.30 -0.04 3.65 3.79 2jx5A9 ALA 63 H 0.09 0.13 0.21 -0.55 8.40 8.28 2jx5A9 ALA 63 HA 0.02 0.20 0.77 -0.75 4.34 4.58 2jx5A9 ALA 63 HB3 0.05 0.00 0.03 -0.04 1.41 1.46 2jx5A9 ASP 64 H 0.02 0.06 0.12 -0.55 8.40 8.06 2jx5A9 ASP 64 HA 0.02 0.00 0.30 -0.75 4.63 4.19 2jx5A9 ASP 64 HB2 0.03 -0.03 -0.18 -0.04 2.71 2.49 2jx5A9 ASP 64 HB3 0.03 0.13 0.07 -0.04 2.70 2.89 2jx5A9 GLY 65 H 0.02 0.00 0.12 -0.55 8.43 8.02 2jx5A9 GLY 65 HA2 0.01 -0.02 0.42 -0.51 4.01 3.91 2jx5A9 GLY 65 HA3 0.02 0.23 0.75 -0.51 4.01 4.49 2jx5A9 ALA 66 H 0.01 0.11 0.17 -0.55 8.40 8.14 2jx5A9 ALA 66 HA 0.01 0.25 0.65 -0.75 4.34 4.49 2jx5A9 ALA 66 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.31 2jx5A9 GLY 67 H 0.00 0.13 -0.01 -0.55 8.43 8.01 2jx5A9 GLY 67 HA2 0.00 -0.07 0.36 -0.51 4.01 3.79 2jx5A9 GLY 67 HA3 0.00 0.19 0.52 -0.51 4.01 4.21 2jx5A9 LEU 68 H 0.00 0.08 0.10 -0.55 8.37 8.01 2jx5A9 LEU 68 HA 0.00 0.09 0.47 -0.75 4.35 4.17 2jx5A9 LEU 68 HB2 0.00 -0.03 0.19 -0.04 1.64 1.76 2jx5A9 LEU 68 HB3 0.00 0.02 0.07 -0.04 1.64 1.69 2jx5A9 LEU 68 HG 0.00 -0.01 0.04 -0.04 1.64 1.64 2jx5A9 LEU 68 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 2jx5A9 LEU 68 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2jx5A9 GLU 69 H 0.00 0.04 -0.02 -0.55 8.60 8.07 2jx5A9 GLU 69 HA 0.00 0.30 0.69 -0.75 4.29 4.54 2jx5A9 GLU 69 HB2 0.00 -0.01 0.06 -0.04 2.09 2.11 2jx5A9 GLU 69 HB3 0.00 0.05 0.05 -0.04 1.99 2.05 2jx5A9 GLU 69 HG2 0.00 0.09 -0.17 -0.04 2.34 2.22 2jx5A9 GLU 69 HG3 0.00 -0.09 -0.06 -0.04 2.34 2.15