============================================================================= 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. TYR 23 0.840 2.200 7.317 1.808 -99.200 -91.000 HIS 32 0.900 3.077 2.970 2.952 -99.200 -91.000 PHE 34 1.000 6.681 -0.722 -6.080 -99.200 -91.000 HIS 38 0.900 0.075 -0.516 0.670 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrkA15 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 2yrkA15 GLY 1 HA3 -0.00 -0.03 0.21 -0.51 4.01 3.67 2yrkA15 SER 2 H -0.00 0.28 0.08 -0.55 8.46 8.27 2yrkA15 SER 2 HA -0.00 0.03 0.52 -0.75 4.49 4.29 2yrkA15 SER 2 HB2 -0.00 0.17 -0.06 -0.04 3.95 4.02 2yrkA15 SER 2 HB3 -0.00 0.01 -0.13 -0.04 3.93 3.77 2yrkA15 SER 3 H -0.00 0.14 0.13 -0.55 8.46 8.18 2yrkA15 SER 3 HA -0.00 0.07 0.41 -0.75 4.49 4.21 2yrkA15 SER 3 HB2 -0.00 -0.02 0.17 -0.04 3.95 4.06 2yrkA15 SER 3 HB3 -0.00 0.02 -0.03 -0.04 3.93 3.88 2yrkA15 GLY 4 H -0.00 0.13 0.00 -0.55 8.43 8.02 2yrkA15 GLY 4 HA2 -0.00 0.07 0.18 -0.51 4.01 3.75 2yrkA15 GLY 4 HA3 -0.00 0.15 0.72 -0.51 4.01 4.37 2yrkA15 SER 5 H -0.00 0.24 0.07 -0.55 8.46 8.23 2yrkA15 SER 5 HA -0.00 0.09 0.63 -0.75 4.49 4.45 2yrkA15 SER 5 HB2 -0.00 -0.03 0.01 -0.04 3.95 3.89 2yrkA15 SER 5 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.88 2yrkA15 SER 6 H -0.00 0.24 0.13 -0.55 8.46 8.29 2yrkA15 SER 6 HA -0.00 0.15 0.93 -0.75 4.49 4.81 2yrkA15 SER 6 HB2 -0.00 -0.00 -0.13 -0.04 3.95 3.77 2yrkA15 SER 6 HB3 -0.00 0.06 -0.04 -0.04 3.93 3.91 2yrkA15 GLY 7 H -0.00 0.07 0.06 -0.55 8.43 8.01 2yrkA15 GLY 7 HA2 -0.00 0.26 0.92 -0.51 4.01 4.68 2yrkA15 GLY 7 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.81 2yrkA15 GLY 8 H -0.01 0.10 -0.01 -0.55 8.43 7.97 2yrkA15 GLY 8 HA2 -0.00 0.10 0.38 -0.51 4.01 3.98 2yrkA15 GLY 8 HA3 -0.01 0.10 0.35 -0.51 4.01 3.95 2yrkA15 THR 9 H -0.00 0.18 0.04 -0.55 8.28 7.95 2yrkA15 THR 9 HA -0.00 0.16 0.85 -0.75 4.39 4.64 2yrkA15 THR 9 HB -0.00 0.03 0.21 -0.04 4.32 4.52 2yrkA15 THR 9 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.13 2yrkA15 ASP 10 H -0.00 0.24 -0.07 -0.55 8.40 8.02 2yrkA15 ASP 10 HA -0.00 0.22 0.78 -0.75 4.63 4.88 2yrkA15 ASP 10 HB2 -0.00 0.01 -0.05 -0.04 2.71 2.63 2yrkA15 ASP 10 HB3 0.00 0.03 0.15 -0.04 2.70 2.84 2yrkA15 GLY 11 H -0.00 0.12 -0.14 -0.55 8.43 7.87 2yrkA15 GLY 11 HA2 0.00 0.03 0.34 -0.51 4.01 3.87 2yrkA15 GLY 11 HA3 0.00 0.19 0.81 -0.51 4.01 4.50 2yrkA15 THR 12 H 0.00 0.37 0.06 -0.55 8.28 8.16 2yrkA15 THR 12 HA -0.00 0.07 0.74 -0.75 4.39 4.45 2yrkA15 THR 12 HB 0.01 0.05 -0.02 -0.04 4.32 4.31 2yrkA15 THR 12 HG23 0.00 -0.00 -0.14 -0.04 1.22 1.04 2yrkA15 LYS 13 H -0.01 0.11 0.07 -0.55 8.42 8.03 2yrkA15 LYS 13 HA 0.00 0.21 0.67 -0.75 4.32 4.45 2yrkA15 LYS 13 HB2 -0.03 -0.06 0.01 -0.04 1.87 1.75 2yrkA15 LYS 13 HB3 -0.02 0.10 -0.08 -0.04 1.79 1.75 2yrkA15 LYS 13 HG2 -0.00 0.06 -0.05 -0.04 1.46 1.42 2yrkA15 LYS 13 HG3 -0.01 -0.08 -0.10 -0.04 1.46 1.23 2yrkA15 LYS 13 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 2yrkA15 LYS 13 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.60 2yrkA15 LYS 13 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2yrkA15 LYS 13 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 2yrkA15 PRO 14 HA 0.11 0.04 0.42 -0.51 4.44 4.50 2yrkA15 PRO 14 HB2 0.30 -0.01 0.01 -0.04 2.28 2.54 2yrkA15 PRO 14 HB3 0.13 0.00 0.07 -0.04 2.02 2.18 2yrkA15 PRO 14 HG2 0.06 0.15 -0.01 -0.04 2.03 2.18 2yrkA15 PRO 14 HG3 0.06 0.08 0.00 -0.04 2.03 2.14 2yrkA15 PRO 14 HD2 0.01 0.07 0.13 -0.04 3.68 3.85 2yrkA15 PRO 14 HD3 0.03 0.17 0.18 -0.04 3.65 4.00 2yrkA15 GLU 15 H -0.12 0.36 0.33 -0.55 8.60 8.62 2yrkA15 GLU 15 HA -1.03 -0.04 0.85 -0.75 4.29 3.31 2yrkA15 GLU 15 HB2 -0.28 -0.07 -0.10 -0.04 2.09 1.59 2yrkA15 GLU 15 HB3 -0.20 0.08 -0.34 -0.04 1.99 1.48 2yrkA15 GLU 15 HG2 -0.13 0.06 -0.09 -0.04 2.34 2.15 2yrkA15 GLU 15 HG3 -0.14 -0.14 -0.30 -0.04 2.34 1.72 2yrkA15 CYS 16 H -0.49 0.24 -0.28 -0.55 8.50 7.42 2yrkA15 CYS 16 HA -0.01 0.27 0.97 -0.75 4.58 5.05 2yrkA15 CYS 16 HB2 -0.18 0.18 -0.01 -0.04 2.97 2.91 2yrkA15 CYS 16 HB3 0.00 -0.20 0.20 -0.04 2.97 2.93 2yrkA15 THR 17 H -0.05 0.31 -0.11 -0.55 8.28 7.89 2yrkA15 THR 17 HA -0.04 0.07 0.28 -0.75 4.39 3.95 2yrkA15 THR 17 HB -0.02 0.02 0.07 -0.04 4.32 4.35 2yrkA15 THR 17 HG23 0.01 0.03 -0.05 -0.04 1.22 1.17 2yrkA15 LEU 18 H 0.04 -0.08 -0.77 -0.55 8.37 7.02 2yrkA15 LEU 18 HA 0.01 0.17 0.53 -0.75 4.35 4.30 2yrkA15 LEU 18 HB2 0.03 0.03 0.03 -0.04 1.64 1.70 2yrkA15 LEU 18 HB3 0.09 -0.11 0.06 -0.04 1.64 1.63 2yrkA15 LEU 18 HG -0.04 0.03 -0.37 -0.04 1.64 1.22 2yrkA15 LEU 18 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.88 2yrkA15 LEU 18 HD23 -0.10 0.00 -0.07 -0.04 0.89 0.69 2yrkA15 CYS 19 H 0.08 0.07 0.03 -0.55 8.50 8.13 2yrkA15 CYS 19 HA 0.03 0.25 0.80 -0.75 4.58 4.90 2yrkA15 CYS 19 HB2 0.24 -0.10 0.06 -0.04 2.97 3.13 2yrkA15 CYS 19 HB3 0.14 0.07 0.13 -0.04 2.97 3.27 2yrkA15 GLY 20 H -0.00 0.29 -0.36 -0.55 8.43 7.81 2yrkA15 GLY 20 HA2 -0.04 -0.05 0.12 -0.51 4.01 3.53 2yrkA15 GLY 20 HA3 -0.02 0.08 0.25 -0.51 4.01 3.82 2yrkA15 VAL 21 H -0.06 0.07 -0.58 -0.55 8.24 7.11 2yrkA15 VAL 21 HA -0.05 0.23 0.85 -0.75 4.13 4.41 2yrkA15 VAL 21 HB -0.06 -0.12 0.04 -0.04 2.12 1.94 2yrkA15 VAL 21 HG13 0.06 -0.00 -0.17 -0.04 0.97 0.81 2yrkA15 VAL 21 HG23 0.11 0.04 -0.13 -0.04 0.95 0.93 2yrkA15 LYS 22 H -0.11 0.29 -0.05 -0.55 8.42 8.00 2yrkA15 LYS 22 HA -0.41 -0.15 0.55 -0.75 4.32 3.55 2yrkA15 LYS 22 HB2 -0.12 -0.03 0.01 -0.04 1.87 1.70 2yrkA15 LYS 22 HB3 -0.08 0.01 0.09 -0.04 1.79 1.77 2yrkA15 LYS 22 HG2 -0.16 0.00 -0.18 -0.04 1.46 1.08 2yrkA15 LYS 22 HG3 -0.08 -0.05 -0.10 -0.04 1.46 1.19 2yrkA15 LYS 22 HD2 -0.05 0.11 -0.55 -0.04 1.69 1.15 2yrkA15 LYS 22 HD3 -0.05 0.03 -0.16 -0.04 1.68 1.47 2yrkA15 LYS 22 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.81 2yrkA15 LYS 22 HE3 -0.03 -0.05 -0.07 -0.04 2.99 2.80 2yrkA15 TYR 23 H -0.87 0.08 0.31 -0.55 8.29 7.25 2yrkA15 TYR 23 HA -0.05 -0.08 0.29 -0.75 4.56 3.96 2yrkA15 TYR 23 HB2 -0.03 0.14 -0.17 -0.04 3.06 2.96 2yrkA15 TYR 23 HB3 -0.03 -0.13 -0.22 -0.04 2.98 2.56 2yrkA15 TYR 23 HD2 -0.15 -0.03 -0.26 -0.04 7.15 6.67 2yrkA15 TYR 23 HE2 -0.80 0.00 -0.11 -0.04 6.85 5.90 2yrkA15 SER 24 H 0.11 -0.02 0.16 -0.55 8.46 8.17 2yrkA15 SER 24 HA 0.03 0.20 0.57 -0.75 4.49 4.54 2yrkA15 SER 24 HB2 0.03 0.01 0.15 -0.04 3.95 4.10 2yrkA15 SER 24 HB3 0.04 0.11 0.14 -0.04 3.93 4.18 2yrkA15 ALA 25 H 0.02 0.15 0.16 -0.55 8.40 8.19 2yrkA15 ALA 25 HA 0.03 0.10 0.31 -0.75 4.34 4.03 2yrkA15 ALA 25 HB3 0.01 0.00 0.09 -0.04 1.41 1.48 2yrkA15 ARG 26 H 0.03 -0.21 -0.87 -0.55 8.46 6.85 2yrkA15 ARG 26 HA 0.01 0.15 0.71 -0.75 4.34 4.46 2yrkA15 ARG 26 HB2 0.01 -0.02 0.01 -0.04 1.90 1.86 2yrkA15 ARG 26 HB3 0.02 -0.10 0.05 -0.04 1.80 1.73 2yrkA15 ARG 26 HG2 0.00 0.00 -0.14 -0.04 1.67 1.49 2yrkA15 ARG 26 HG3 0.00 0.02 0.01 -0.04 1.67 1.66 2yrkA15 ARG 26 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2yrkA15 ARG 26 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.10 2yrkA15 LEU 27 H 0.04 -0.15 0.04 -0.55 8.37 7.75 2yrkA15 LEU 27 HA 0.00 -0.02 0.37 -0.75 4.35 3.95 2yrkA15 LEU 27 HB2 0.05 -0.04 0.17 -0.04 1.64 1.79 2yrkA15 LEU 27 HB3 0.10 -0.05 0.08 -0.04 1.64 1.73 2yrkA15 LEU 27 HG -0.09 0.12 -0.01 -0.04 1.64 1.62 2yrkA15 LEU 27 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2yrkA15 LEU 27 HD23 0.16 -0.00 -0.04 -0.04 0.89 0.97 2yrkA15 SER 28 H -0.07 0.05 0.18 -0.55 8.46 8.07 2yrkA15 SER 28 HA -0.05 0.34 0.85 -0.75 4.49 4.87 2yrkA15 SER 28 HB2 -0.06 -0.12 0.10 -0.04 3.95 3.83 2yrkA15 SER 28 HB3 -0.05 -0.13 0.15 -0.04 3.93 3.86 2yrkA15 ILE 29 H -0.10 0.26 0.14 -0.55 8.25 8.00 2yrkA15 ILE 29 HA -0.60 0.10 0.37 -0.75 4.18 3.30 2yrkA15 ILE 29 HB 0.02 0.07 0.11 -0.04 1.89 2.05 2yrkA15 ILE 29 HG12 0.03 0.05 -0.00 -0.04 1.49 1.53 2yrkA15 ILE 29 HG13 -0.03 -0.02 -0.10 -0.04 1.21 1.02 2yrkA15 ILE 29 HG23 -0.00 -0.03 0.04 -0.04 0.93 0.89 2yrkA15 ILE 29 HD13 0.16 0.00 0.06 -0.04 0.88 1.06 2yrkA15 ARG 30 H -0.06 0.05 -0.26 -0.55 8.46 7.64 2yrkA15 ARG 30 HA 0.18 0.16 0.47 -0.75 4.34 4.39 2yrkA15 ARG 30 HB2 -0.03 -0.08 0.11 -0.04 1.90 1.86 2yrkA15 ARG 30 HB3 -0.03 0.10 -0.04 -0.04 1.80 1.79 2yrkA15 ARG 30 HG2 0.16 0.07 -0.01 -0.04 1.67 1.85 2yrkA15 ARG 30 HG3 0.04 -0.07 -0.01 -0.04 1.67 1.59 2yrkA15 ARG 30 HD2 -0.07 0.03 0.00 -0.04 3.22 3.14 2yrkA15 ARG 30 HD3 0.01 0.05 -0.00 -0.04 3.22 3.24 2yrkA15 ASP 31 H -0.04 0.07 -0.05 -0.55 8.40 7.83 2yrkA15 ASP 31 HA -0.01 0.10 0.28 -0.75 4.63 4.25 2yrkA15 ASP 31 HB2 -0.04 -0.14 0.12 -0.04 2.71 2.61 2yrkA15 ASP 31 HB3 -0.01 0.06 -0.00 -0.04 2.70 2.71 2yrkA15 HIS 32 H -0.05 0.20 -0.81 -0.55 8.41 7.20 2yrkA15 HIS 32 HA -0.02 0.05 0.45 -0.75 4.63 4.35 2yrkA15 HIS 32 HB2 -0.37 0.00 0.00 -0.04 3.26 2.86 2yrkA15 HIS 32 HB3 -0.44 0.05 0.11 -0.04 3.20 2.88 2yrkA15 HIS 32 HD2 0.18 0.02 -0.03 -0.04 6.97 7.09 2yrkA15 HIS 32 HE1 0.18 0.04 -0.13 -0.04 7.75 7.80 2yrkA15 ILE 33 H -0.12 0.45 0.12 -0.55 8.25 8.14 2yrkA15 ILE 33 HA -0.86 -0.06 0.41 -0.75 4.18 2.91 2yrkA15 ILE 33 HB -0.60 -0.04 0.12 -0.04 1.89 1.33 2yrkA15 ILE 33 HG12 -0.03 0.17 0.39 -0.04 1.49 1.98 2yrkA15 ILE 33 HG13 -0.35 0.01 -0.19 -0.04 1.21 0.63 2yrkA15 ILE 33 HG23 -0.40 -0.04 0.13 -0.04 0.93 0.58 2yrkA15 ILE 33 HD13 -0.10 -0.05 -0.06 -0.04 0.88 0.63 2yrkA15 PHE 34 H 0.07 0.53 -0.81 -0.55 8.34 7.58 2yrkA15 PHE 34 HA -0.07 0.07 0.55 -0.75 4.62 4.42 2yrkA15 PHE 34 HB2 -0.07 0.10 -0.15 -0.04 3.15 2.99 2yrkA15 PHE 34 HB3 -0.05 -0.05 0.14 -0.04 3.06 3.06 2yrkA15 PHE 34 HD2 -0.06 0.03 -0.04 -0.04 7.28 7.17 2yrkA15 PHE 34 HE2 -0.04 -0.02 -0.03 -0.04 7.38 7.25 2yrkA15 PHE 34 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.21 2yrkA15 SER 35 H -0.08 0.33 -0.63 -0.55 8.46 7.54 2yrkA15 SER 35 HA 0.02 0.14 0.86 -0.75 4.49 4.75 2yrkA15 SER 35 HB2 0.02 0.25 -0.03 -0.04 3.95 4.16 2yrkA15 SER 35 HB3 -0.04 -0.07 0.10 -0.04 3.93 3.87 2yrkA15 LYS 36 H 0.01 0.22 0.16 -0.55 8.42 8.25 2yrkA15 LYS 36 HA -0.01 0.07 0.40 -0.75 4.32 4.03 2yrkA15 LYS 36 HB2 0.00 0.07 0.15 -0.04 1.87 2.05 2yrkA15 LYS 36 HB3 0.01 -0.02 0.14 -0.04 1.79 1.88 2yrkA15 LYS 36 HG2 0.00 0.06 -0.01 -0.04 1.46 1.47 2yrkA15 LYS 36 HG3 -0.00 -0.01 -0.22 -0.04 1.46 1.19 2yrkA15 LYS 36 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 2yrkA15 LYS 36 HD3 -0.01 -0.05 0.08 -0.04 1.68 1.66 2yrkA15 LYS 36 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2yrkA15 LYS 36 HE3 0.00 0.01 0.03 -0.04 2.99 2.98 2yrkA15 GLN 37 H 0.00 0.10 -0.15 -0.55 8.47 7.87 2yrkA15 GLN 37 HA 0.02 0.05 0.31 -0.75 4.36 3.99 2yrkA15 GLN 37 HB2 0.09 0.06 0.02 -0.04 2.15 2.28 2yrkA15 GLN 37 HB3 0.05 -0.01 0.08 -0.04 2.02 2.10 2yrkA15 GLN 37 HG2 -0.08 -0.06 -0.08 -0.04 2.40 2.14 2yrkA15 GLN 37 HG3 -0.07 0.05 -0.25 -0.04 2.39 2.08 2yrkA15 GLN 37 HE21 0.30 0.03 -0.07 -0.04 6.97 7.18 2yrkA15 GLN 37 HE22 0.27 -0.01 -0.06 -0.04 7.69 7.85 2yrkA15 HIS 38 H -0.07 0.26 -0.47 -0.55 8.41 7.58 2yrkA15 HIS 38 HA -0.07 0.03 0.52 -0.75 4.63 4.35 2yrkA15 HIS 38 HB2 -0.86 -0.08 -0.14 -0.04 3.26 2.14 2yrkA15 HIS 38 HB3 -0.27 0.23 0.16 -0.04 3.20 3.27 2yrkA15 HIS 38 HD2 -0.10 0.08 -0.10 -0.04 6.97 6.81 2yrkA15 HIS 38 HE1 0.09 -0.03 0.00 -0.04 7.75 7.76 2yrkA15 ILE 39 H 0.04 0.44 0.12 -0.55 8.25 8.30 2yrkA15 ILE 39 HA -0.00 0.01 0.37 -0.75 4.18 3.81 2yrkA15 ILE 39 HB -0.01 -0.02 0.21 -0.04 1.89 2.02 2yrkA15 ILE 39 HG12 -0.02 -0.02 -0.01 -0.04 1.49 1.40 2yrkA15 ILE 39 HG13 0.02 0.00 0.08 -0.04 1.21 1.27 2yrkA15 ILE 39 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.73 2yrkA15 ILE 39 HD13 -0.02 -0.01 -0.22 -0.04 0.88 0.59 2yrkA15 SER 40 H -0.03 0.65 -0.11 -0.55 8.46 8.43 2yrkA15 SER 40 HA -0.03 -0.02 0.34 -0.75 4.49 4.03 2yrkA15 SER 40 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.90 2yrkA15 SER 40 HB3 -0.02 0.11 0.05 -0.04 3.93 4.03 2yrkA15 LYS 41 H -0.08 0.37 -0.18 -0.55 8.42 7.98 2yrkA15 LYS 41 HA -0.05 -0.00 0.44 -0.75 4.32 3.95 2yrkA15 LYS 41 HB2 -0.06 0.08 0.20 -0.04 1.87 2.04 2yrkA15 LYS 41 HB3 -0.18 0.02 0.03 -0.04 1.79 1.62 2yrkA15 LYS 41 HG2 -0.03 0.02 -0.20 -0.04 1.46 1.21 2yrkA15 LYS 41 HG3 -0.05 -0.06 0.04 -0.04 1.46 1.34 2yrkA15 LYS 41 HD2 -0.02 0.02 0.07 -0.04 1.69 1.73 2yrkA15 LYS 41 HD3 -0.02 -0.07 0.07 -0.04 1.68 1.62 2yrkA15 LYS 41 HE2 0.01 -0.03 0.12 -0.04 2.99 3.05 2yrkA15 LYS 41 HE3 0.01 0.07 0.11 -0.04 2.99 3.14 2yrkA15 VAL 42 H -0.18 0.53 -0.18 -0.55 8.24 7.85 2yrkA15 VAL 42 HA -0.10 -0.00 0.46 -0.75 4.13 3.74 2yrkA15 VAL 42 HB -0.07 0.13 0.17 -0.04 2.12 2.30 2yrkA15 VAL 42 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.86 2yrkA15 VAL 42 HG23 -0.27 -0.02 -0.04 -0.04 0.95 0.58 2yrkA15 ARG 43 H -0.06 0.60 -0.12 -0.55 8.46 8.33 2yrkA15 ARG 43 HA -0.02 0.03 0.57 -0.75 4.34 4.16 2yrkA15 ARG 43 HB2 -0.03 0.16 0.15 -0.04 1.90 2.14 2yrkA15 ARG 43 HB3 -0.02 -0.06 0.06 -0.04 1.80 1.74 2yrkA15 ARG 43 HG2 -0.02 -0.03 -0.01 -0.04 1.67 1.57 2yrkA15 ARG 43 HG3 -0.03 0.08 -0.11 -0.04 1.67 1.57 2yrkA15 ARG 43 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 2yrkA15 ARG 43 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.09 2yrkA15 GLU 44 H -0.04 0.45 -0.08 -0.55 8.60 8.39 2yrkA15 GLU 44 HA -0.02 0.09 0.58 -0.75 4.29 4.19 2yrkA15 GLU 44 HB2 -0.03 0.05 0.16 -0.04 2.09 2.23 2yrkA15 GLU 44 HB3 -0.02 -0.00 -0.01 -0.04 1.99 1.92 2yrkA15 GLU 44 HG2 -0.02 0.04 -0.00 -0.04 2.34 2.32 2yrkA15 GLU 44 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.20 2yrkA15 THR 45 H -0.04 0.67 0.07 -0.55 8.28 8.44 2yrkA15 THR 45 HA -0.02 -0.01 0.34 -0.75 4.39 3.95 2yrkA15 THR 45 HB -0.04 0.13 0.17 -0.04 4.32 4.55 2yrkA15 THR 45 HG23 -0.03 -0.07 -0.03 -0.04 1.22 1.05 2yrkA15 VAL 46 H -0.02 -0.02 -0.84 -0.55 8.24 6.81 2yrkA15 VAL 46 HA -0.01 0.17 0.90 -0.75 4.13 4.43 2yrkA15 VAL 46 HB -0.01 -0.03 -0.09 -0.04 2.12 1.95 2yrkA15 VAL 46 HG13 -0.01 0.05 0.02 -0.04 0.97 0.98 2yrkA15 VAL 46 HG23 -0.01 -0.02 -0.18 -0.04 0.95 0.70 2yrkA15 GLY 47 H -0.02 0.15 -0.09 -0.55 8.43 7.93 2yrkA15 GLY 47 HA2 -0.01 0.03 0.50 -0.51 4.01 4.02 2yrkA15 GLY 47 HA3 -0.01 -0.01 0.36 -0.51 4.01 3.85 2yrkA15 SER 48 H -0.01 0.05 0.05 -0.55 8.46 8.01 2yrkA15 SER 48 HA -0.01 0.03 0.38 -0.75 4.49 4.14 2yrkA15 SER 48 HB2 -0.01 0.05 -0.01 -0.04 3.95 3.95 2yrkA15 SER 48 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 2yrkA15 GLN 49 H -0.00 0.11 0.25 -0.55 8.47 8.28 2yrkA15 GLN 49 HA -0.00 -0.01 0.39 -0.75 4.36 3.98 2yrkA15 GLN 49 HB2 -0.00 -0.07 0.17 -0.04 2.15 2.20 2yrkA15 GLN 49 HB3 -0.00 0.05 0.01 -0.04 2.02 2.03 2yrkA15 GLN 49 HG2 -0.00 0.01 0.11 -0.04 2.40 2.47 2yrkA15 GLN 49 HG3 -0.00 0.08 0.16 -0.04 2.39 2.59 2yrkA15 GLN 49 HE21 -0.00 0.05 0.06 -0.04 6.97 7.04 2yrkA15 GLN 49 HE22 -0.00 -0.04 0.03 -0.04 7.69 7.64 2yrkA15 LEU 50 H -0.00 0.05 0.19 -0.55 8.37 8.06 2yrkA15 LEU 50 HA -0.00 0.13 0.68 -0.75 4.35 4.40 2yrkA15 LEU 50 HB2 -0.00 -0.04 0.09 -0.04 1.64 1.64 2yrkA15 LEU 50 HB3 -0.00 0.03 0.08 -0.04 1.64 1.71 2yrkA15 LEU 50 HG -0.00 0.20 -0.00 -0.04 1.64 1.79 2yrkA15 LEU 50 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 2yrkA15 LEU 50 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 2yrkA15 ASP 51 H -0.00 0.09 0.13 -0.55 8.40 8.07 2yrkA15 ASP 51 HA -0.00 0.07 0.51 -0.75 4.63 4.45 2yrkA15 ASP 51 HB2 -0.00 0.03 0.06 -0.04 2.71 2.76 2yrkA15 ASP 51 HB3 -0.00 -0.00 0.10 -0.04 2.70 2.75 2yrkA15 ARG 52 H -0.00 0.08 0.13 -0.55 8.46 8.12 2yrkA15 ARG 52 HA -0.00 -0.01 0.32 -0.75 4.34 3.89 2yrkA15 ARG 52 HB2 -0.00 0.01 0.12 -0.04 1.90 1.99 2yrkA15 ARG 52 HB3 -0.00 0.01 0.03 -0.04 1.80 1.80 2yrkA15 ARG 52 HG2 -0.00 -0.03 -0.07 -0.04 1.67 1.53 2yrkA15 ARG 52 HG3 -0.00 0.00 -0.06 -0.04 1.67 1.57 2yrkA15 ARG 52 HD2 -0.00 0.01 -0.26 -0.04 3.22 2.93 2yrkA15 ARG 52 HD3 -0.00 -0.03 -0.61 -0.04 3.22 2.54 2yrkA15 GLU 53 H -0.00 0.03 0.13 -0.55 8.60 8.22 2yrkA15 GLU 53 HA -0.00 0.22 0.95 -0.75 4.29 4.70 2yrkA15 GLU 53 HB2 -0.00 0.13 -0.02 -0.04 2.09 2.16 2yrkA15 GLU 53 HB3 -0.00 -0.09 0.17 -0.04 1.99 2.02 2yrkA15 GLU 53 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 2yrkA15 GLU 53 HG3 -0.00 -0.02 -0.22 -0.04 2.34 2.06 2yrkA15 LYS 54 H -0.00 0.15 0.18 -0.55 8.42 8.20 2yrkA15 LYS 54 HA -0.00 0.19 0.87 -0.75 4.32 4.62 2yrkA15 LYS 54 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.87 2yrkA15 LYS 54 HB3 -0.00 0.01 -0.03 -0.04 1.79 1.73 2yrkA15 LYS 54 HG2 -0.00 0.04 -0.36 -0.04 1.46 1.09 2yrkA15 LYS 54 HG3 -0.00 -0.01 -0.05 -0.04 1.46 1.36 2yrkA15 LYS 54 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 2yrkA15 LYS 54 HD3 -0.00 0.06 0.15 -0.04 1.68 1.85 2yrkA15 LYS 54 HE2 -0.00 0.05 0.00 -0.04 2.99 3.00 2yrkA15 LYS 54 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2yrkA15 ASP 55 H -0.00 0.26 0.03 -0.55 8.40 8.14 2yrkA15 ASP 55 HA -0.00 0.25 0.71 -0.75 4.63 4.83 2yrkA15 ASP 55 HB2 -0.00 0.01 -0.02 -0.04 2.71 2.66 2yrkA15 ASP 55 HB3 -0.00 0.03 0.04 -0.04 2.70 2.74