============================================================================= 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 2.356 7.402 1.757 -99.200 -91.000 HIS 32 0.900 2.922 2.985 3.023 -99.200 -91.000 PHE 34 1.000 6.936 -0.667 -5.830 -99.200 -91.000 HIS 38 0.900 0.189 -0.367 0.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrkA16 GLY 1 HA2 -0.00 -0.02 0.12 -0.51 4.01 3.61 2yrkA16 GLY 1 HA3 -0.00 -0.07 0.16 -0.51 4.01 3.59 2yrkA16 SER 2 H -0.00 0.12 -0.01 -0.55 8.46 8.02 2yrkA16 SER 2 HA -0.00 0.23 0.91 -0.75 4.49 4.88 2yrkA16 SER 2 HB2 -0.00 -0.00 0.06 -0.04 3.95 3.97 2yrkA16 SER 2 HB3 -0.00 0.04 -0.05 -0.04 3.93 3.87 2yrkA16 SER 3 H -0.00 0.32 -0.09 -0.55 8.46 8.15 2yrkA16 SER 3 HA -0.00 0.12 0.89 -0.75 4.49 4.75 2yrkA16 SER 3 HB2 -0.00 0.04 0.06 -0.04 3.95 4.01 2yrkA16 SER 3 HB3 -0.00 -0.00 -0.01 -0.04 3.93 3.88 2yrkA16 GLY 4 H -0.00 0.15 -0.06 -0.55 8.43 7.97 2yrkA16 GLY 4 HA2 -0.00 0.07 0.39 -0.51 4.01 3.96 2yrkA16 GLY 4 HA3 -0.00 0.08 0.39 -0.51 4.01 3.97 2yrkA16 SER 5 H -0.00 0.18 0.13 -0.55 8.46 8.22 2yrkA16 SER 5 HA -0.00 0.17 0.97 -0.75 4.49 4.87 2yrkA16 SER 5 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.92 2yrkA16 SER 5 HB3 -0.00 0.01 0.10 -0.04 3.93 4.00 2yrkA16 SER 6 H -0.00 0.09 0.14 -0.55 8.46 8.14 2yrkA16 SER 6 HA -0.00 0.10 0.35 -0.75 4.49 4.18 2yrkA16 SER 6 HB2 -0.00 0.03 0.05 -0.04 3.95 3.98 2yrkA16 SER 6 HB3 -0.00 -0.14 0.12 -0.04 3.93 3.87 2yrkA16 GLY 7 H -0.00 -0.02 0.11 -0.55 8.43 7.98 2yrkA16 GLY 7 HA2 -0.00 0.01 0.31 -0.51 4.01 3.81 2yrkA16 GLY 7 HA3 -0.00 0.20 0.56 -0.51 4.01 4.26 2yrkA16 GLY 8 H -0.00 -0.09 0.19 -0.55 8.43 7.98 2yrkA16 GLY 8 HA2 -0.00 0.13 0.35 -0.51 4.01 3.97 2yrkA16 GLY 8 HA3 -0.00 0.17 0.53 -0.51 4.01 4.20 2yrkA16 THR 9 H -0.01 -0.01 0.22 -0.55 8.28 7.94 2yrkA16 THR 9 HA -0.00 0.28 0.89 -0.75 4.39 4.80 2yrkA16 THR 9 HB -0.01 0.00 0.03 -0.04 4.32 4.31 2yrkA16 THR 9 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 2yrkA16 ASP 10 H -0.01 -0.05 0.08 -0.55 8.40 7.88 2yrkA16 ASP 10 HA -0.01 0.18 0.87 -0.75 4.63 4.91 2yrkA16 ASP 10 HB2 -0.02 0.03 -0.04 -0.04 2.71 2.64 2yrkA16 ASP 10 HB3 -0.01 -0.04 0.07 -0.04 2.70 2.68 2yrkA16 GLY 11 H -0.01 0.11 -0.03 -0.55 8.43 7.95 2yrkA16 GLY 11 HA2 -0.00 0.25 0.90 -0.51 4.01 4.64 2yrkA16 GLY 11 HA3 -0.00 0.01 0.29 -0.51 4.01 3.80 2yrkA16 THR 12 H -0.00 0.17 0.07 -0.55 8.28 7.97 2yrkA16 THR 12 HA 0.00 0.21 0.97 -0.75 4.39 4.82 2yrkA16 THR 12 HB 0.01 0.04 -0.02 -0.04 4.32 4.30 2yrkA16 THR 12 HG23 0.01 0.00 0.13 -0.04 1.22 1.32 2yrkA16 LYS 13 H -0.01 0.26 0.05 -0.55 8.42 8.17 2yrkA16 LYS 13 HA 0.00 0.25 0.86 -0.75 4.32 4.68 2yrkA16 LYS 13 HB2 -0.03 -0.06 -0.10 -0.04 1.87 1.64 2yrkA16 LYS 13 HB3 -0.03 0.10 -0.09 -0.04 1.79 1.73 2yrkA16 LYS 13 HG2 -0.02 0.03 -0.08 -0.04 1.46 1.35 2yrkA16 LYS 13 HG3 -0.01 0.16 -0.08 -0.04 1.46 1.49 2yrkA16 LYS 13 HD2 -0.01 -0.23 -0.66 -0.04 1.69 0.75 2yrkA16 LYS 13 HD3 -0.02 0.01 -0.15 -0.04 1.68 1.48 2yrkA16 LYS 13 HE2 -0.00 0.16 -0.09 -0.04 2.99 3.02 2yrkA16 LYS 13 HE3 -0.01 -0.23 -0.00 -0.04 2.99 2.71 2yrkA16 PRO 14 HA 0.13 0.03 0.43 -0.51 4.44 4.52 2yrkA16 PRO 14 HB2 0.29 -0.04 -0.06 -0.04 2.28 2.43 2yrkA16 PRO 14 HB3 0.16 0.02 0.02 -0.04 2.02 2.18 2yrkA16 PRO 14 HG2 0.03 0.11 -0.04 -0.04 2.03 2.09 2yrkA16 PRO 14 HG3 0.06 0.11 -0.06 -0.04 2.03 2.10 2yrkA16 PRO 14 HD2 0.00 0.09 0.13 -0.04 3.68 3.86 2yrkA16 PRO 14 HD3 0.03 0.17 0.13 -0.04 3.65 3.94 2yrkA16 GLU 15 H -0.14 0.39 0.38 -0.55 8.60 8.68 2yrkA16 GLU 15 HA -0.98 0.01 0.78 -0.75 4.29 3.35 2yrkA16 GLU 15 HB2 -0.26 -0.04 -0.11 -0.04 2.09 1.64 2yrkA16 GLU 15 HB3 -0.21 0.07 -0.39 -0.04 1.99 1.42 2yrkA16 GLU 15 HG2 -0.12 0.08 -0.03 -0.04 2.34 2.23 2yrkA16 GLU 15 HG3 -0.12 -0.11 -0.30 -0.04 2.34 1.77 2yrkA16 CYS 16 H -0.45 0.35 -0.16 -0.55 8.50 7.69 2yrkA16 CYS 16 HA 0.01 0.25 1.01 -0.75 4.58 5.09 2yrkA16 CYS 16 HB2 -0.13 0.16 0.05 -0.04 2.97 3.00 2yrkA16 CYS 16 HB3 -0.01 -0.23 0.24 -0.04 2.97 2.93 2yrkA16 THR 17 H -0.03 0.33 -0.06 -0.55 8.28 7.97 2yrkA16 THR 17 HA -0.03 0.08 0.28 -0.75 4.39 3.96 2yrkA16 THR 17 HB -0.02 0.02 0.06 -0.04 4.32 4.33 2yrkA16 THR 17 HG23 0.01 0.02 -0.06 -0.04 1.22 1.16 2yrkA16 LEU 18 H 0.04 -0.10 -0.78 -0.55 8.37 6.98 2yrkA16 LEU 18 HA 0.01 0.20 0.58 -0.75 4.35 4.39 2yrkA16 LEU 18 HB2 0.03 0.04 0.02 -0.04 1.64 1.69 2yrkA16 LEU 18 HB3 0.07 -0.12 0.06 -0.04 1.64 1.61 2yrkA16 LEU 18 HG -0.06 0.04 -0.42 -0.04 1.64 1.17 2yrkA16 LEU 18 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 2yrkA16 LEU 18 HD23 -0.11 -0.00 -0.08 -0.04 0.89 0.66 2yrkA16 CYS 19 H 0.06 0.02 0.01 -0.55 8.50 8.05 2yrkA16 CYS 19 HA 0.02 0.27 0.79 -0.75 4.58 4.89 2yrkA16 CYS 19 HB2 0.23 -0.09 0.05 -0.04 2.97 3.11 2yrkA16 CYS 19 HB3 0.10 0.08 0.12 -0.04 2.97 3.23 2yrkA16 GLY 20 H -0.00 0.26 -0.29 -0.55 8.43 7.85 2yrkA16 GLY 20 HA2 -0.04 -0.04 0.15 -0.51 4.01 3.58 2yrkA16 GLY 20 HA3 -0.01 0.08 0.27 -0.51 4.01 3.84 2yrkA16 VAL 21 H -0.05 0.07 -0.45 -0.55 8.24 7.27 2yrkA16 VAL 21 HA -0.03 0.22 0.83 -0.75 4.13 4.40 2yrkA16 VAL 21 HB -0.08 -0.12 0.04 -0.04 2.12 1.92 2yrkA16 VAL 21 HG13 0.10 -0.00 -0.19 -0.04 0.97 0.84 2yrkA16 VAL 21 HG23 0.14 0.04 -0.15 -0.04 0.95 0.94 2yrkA16 LYS 22 H -0.10 0.28 0.04 -0.55 8.42 8.09 2yrkA16 LYS 22 HA -0.44 -0.09 0.73 -0.75 4.32 3.77 2yrkA16 LYS 22 HB2 -0.13 -0.04 -0.00 -0.04 1.87 1.66 2yrkA16 LYS 22 HB3 -0.08 0.00 0.13 -0.04 1.79 1.80 2yrkA16 LYS 22 HG2 -0.17 0.14 -0.04 -0.04 1.46 1.35 2yrkA16 LYS 22 HG3 -0.09 -0.07 -0.07 -0.04 1.46 1.19 2yrkA16 LYS 22 HD2 -0.05 0.05 -0.50 -0.04 1.69 1.15 2yrkA16 LYS 22 HD3 -0.04 0.02 -0.08 -0.04 1.68 1.53 2yrkA16 LYS 22 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.85 2yrkA16 LYS 22 HE3 -0.02 -0.06 -0.06 -0.04 2.99 2.82 2yrkA16 TYR 23 H -0.90 0.13 0.14 -0.55 8.29 7.11 2yrkA16 TYR 23 HA -0.03 -0.01 0.30 -0.75 4.56 4.06 2yrkA16 TYR 23 HB2 -0.02 0.12 -0.26 -0.04 3.06 2.86 2yrkA16 TYR 23 HB3 -0.01 -0.13 -0.15 -0.04 2.98 2.65 2yrkA16 TYR 23 HD2 -0.10 -0.01 -0.26 -0.04 7.15 6.73 2yrkA16 TYR 23 HE2 -0.72 0.01 -0.09 -0.04 6.85 6.01 2yrkA16 SER 24 H 0.12 -0.00 0.12 -0.55 8.46 8.15 2yrkA16 SER 24 HA 0.04 0.23 0.72 -0.75 4.49 4.73 2yrkA16 SER 24 HB2 0.03 -0.07 0.08 -0.04 3.95 3.95 2yrkA16 SER 24 HB3 0.04 0.12 0.09 -0.04 3.93 4.13 2yrkA16 ALA 25 H 0.02 0.16 0.14 -0.55 8.40 8.18 2yrkA16 ALA 25 HA 0.03 0.08 0.32 -0.75 4.34 4.01 2yrkA16 ALA 25 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 2yrkA16 ARG 26 H 0.02 -0.13 -0.53 -0.55 8.46 7.27 2yrkA16 ARG 26 HA 0.01 0.10 0.55 -0.75 4.34 4.25 2yrkA16 ARG 26 HB2 0.01 -0.02 0.06 -0.04 1.90 1.90 2yrkA16 ARG 26 HB3 0.02 -0.12 0.08 -0.04 1.80 1.74 2yrkA16 ARG 26 HG2 0.00 0.01 -0.15 -0.04 1.67 1.49 2yrkA16 ARG 26 HG3 0.00 0.02 0.02 -0.04 1.67 1.67 2yrkA16 ARG 26 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 2yrkA16 ARG 26 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.18 2yrkA16 LEU 27 H 0.03 -0.15 0.00 -0.55 8.37 7.71 2yrkA16 LEU 27 HA -0.00 -0.01 0.32 -0.75 4.35 3.90 2yrkA16 LEU 27 HB2 0.05 -0.02 0.16 -0.04 1.64 1.80 2yrkA16 LEU 27 HB3 0.11 -0.04 0.06 -0.04 1.64 1.72 2yrkA16 LEU 27 HG -0.11 0.01 -0.06 -0.04 1.64 1.45 2yrkA16 LEU 27 HD13 -0.00 0.02 0.00 -0.04 0.93 0.90 2yrkA16 LEU 27 HD23 0.13 -0.02 -0.05 -0.04 0.89 0.90 2yrkA16 SER 28 H -0.08 0.10 0.16 -0.55 8.46 8.09 2yrkA16 SER 28 HA -0.03 0.26 0.73 -0.75 4.49 4.70 2yrkA16 SER 28 HB2 -0.07 -0.16 0.08 -0.04 3.95 3.76 2yrkA16 SER 28 HB3 -0.04 -0.05 0.10 -0.04 3.93 3.89 2yrkA16 ILE 29 H -0.07 0.28 0.10 -0.55 8.25 8.01 2yrkA16 ILE 29 HA -0.66 0.05 0.30 -0.75 4.18 3.12 2yrkA16 ILE 29 HB 0.08 0.06 0.13 -0.04 1.89 2.12 2yrkA16 ILE 29 HG12 0.05 0.06 -0.02 -0.04 1.49 1.54 2yrkA16 ILE 29 HG13 -0.02 -0.02 -0.19 -0.04 1.21 0.95 2yrkA16 ILE 29 HG23 0.00 -0.02 0.02 -0.04 0.93 0.89 2yrkA16 ILE 29 HD13 0.21 0.00 0.05 -0.04 0.88 1.10 2yrkA16 ARG 30 H -0.06 0.05 -0.47 -0.55 8.46 7.42 2yrkA16 ARG 30 HA 0.15 0.10 0.39 -0.75 4.34 4.22 2yrkA16 ARG 30 HB2 -0.07 -0.06 0.09 -0.04 1.90 1.81 2yrkA16 ARG 30 HB3 -0.14 0.08 -0.04 -0.04 1.80 1.67 2yrkA16 ARG 30 HG2 0.13 0.03 -0.01 -0.04 1.67 1.78 2yrkA16 ARG 30 HG3 0.01 -0.02 0.01 -0.04 1.67 1.62 2yrkA16 ARG 30 HD2 -0.16 0.02 -0.02 -0.04 3.22 3.02 2yrkA16 ARG 30 HD3 0.04 0.03 -0.01 -0.04 3.22 3.24 2yrkA16 ASP 31 H -0.08 0.07 -0.01 -0.55 8.40 7.84 2yrkA16 ASP 31 HA -0.04 0.07 0.30 -0.75 4.63 4.21 2yrkA16 ASP 31 HB2 -0.06 -0.09 0.14 -0.04 2.71 2.65 2yrkA16 ASP 31 HB3 -0.02 0.04 0.02 -0.04 2.70 2.70 2yrkA16 HIS 32 H -0.10 0.33 -0.67 -0.55 8.41 7.42 2yrkA16 HIS 32 HA -0.03 0.03 0.40 -0.75 4.63 4.27 2yrkA16 HIS 32 HB2 -0.47 -0.06 -0.04 -0.04 3.26 2.65 2yrkA16 HIS 32 HB3 -0.46 0.15 0.14 -0.04 3.20 2.98 2yrkA16 HIS 32 HD2 0.22 0.02 -0.01 -0.04 6.97 7.15 2yrkA16 HIS 32 HE1 0.19 0.04 -0.09 -0.04 7.75 7.84 2yrkA16 ILE 33 H -0.12 0.52 0.19 -0.55 8.25 8.29 2yrkA16 ILE 33 HA -0.89 -0.07 0.40 -0.75 4.18 2.87 2yrkA16 ILE 33 HB -0.53 -0.03 0.10 -0.04 1.89 1.38 2yrkA16 ILE 33 HG12 0.00 0.21 0.34 -0.04 1.49 1.99 2yrkA16 ILE 33 HG13 -0.20 0.02 -0.19 -0.04 1.21 0.80 2yrkA16 ILE 33 HG23 -0.52 0.03 0.11 -0.04 0.93 0.51 2yrkA16 ILE 33 HD13 -0.04 -0.03 -0.05 -0.04 0.88 0.71 2yrkA16 PHE 34 H 0.09 0.59 -0.77 -0.55 8.34 7.71 2yrkA16 PHE 34 HA -0.08 0.05 0.51 -0.75 4.62 4.35 2yrkA16 PHE 34 HB2 -0.08 0.07 -0.14 -0.04 3.15 2.96 2yrkA16 PHE 34 HB3 -0.05 -0.05 0.15 -0.04 3.06 3.06 2yrkA16 PHE 34 HD2 -0.06 0.06 -0.05 -0.04 7.28 7.18 2yrkA16 PHE 34 HE2 -0.04 -0.02 -0.04 -0.04 7.38 7.24 2yrkA16 PHE 34 HZ -0.03 0.00 -0.04 -0.04 7.32 7.21 2yrkA16 SER 35 H -0.09 0.32 -0.74 -0.55 8.46 7.40 2yrkA16 SER 35 HA 0.01 0.11 0.91 -0.75 4.49 4.77 2yrkA16 SER 35 HB2 -0.05 0.16 0.22 -0.04 3.95 4.24 2yrkA16 SER 35 HB3 0.00 -0.18 0.08 -0.04 3.93 3.79 2yrkA16 LYS 36 H -0.00 0.24 0.13 -0.55 8.42 8.23 2yrkA16 LYS 36 HA -0.01 0.04 0.35 -0.75 4.32 3.95 2yrkA16 LYS 36 HB2 0.00 0.05 0.16 -0.04 1.87 2.05 2yrkA16 LYS 36 HB3 0.00 0.01 0.05 -0.04 1.79 1.81 2yrkA16 LYS 36 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 2yrkA16 LYS 36 HG3 -0.00 0.05 0.03 -0.04 1.46 1.49 2yrkA16 LYS 36 HD2 -0.00 -0.02 -0.37 -0.04 1.69 1.25 2yrkA16 LYS 36 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.62 2yrkA16 LYS 36 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 2yrkA16 LYS 36 HE3 0.00 0.02 -0.08 -0.04 2.99 2.89 2yrkA16 GLN 37 H -0.00 0.05 -0.43 -0.55 8.47 7.54 2yrkA16 GLN 37 HA 0.01 0.03 0.31 -0.75 4.36 3.96 2yrkA16 GLN 37 HB2 0.01 0.00 0.04 -0.04 2.15 2.16 2yrkA16 GLN 37 HB3 0.06 0.04 -0.04 -0.04 2.02 2.05 2yrkA16 GLN 37 HG2 0.03 -0.06 0.03 -0.04 2.40 2.36 2yrkA16 GLN 37 HG3 0.06 0.03 0.01 -0.04 2.39 2.44 2yrkA16 GLN 37 HE21 0.06 0.01 -0.01 -0.04 6.97 7.00 2yrkA16 GLN 37 HE22 0.03 0.02 0.00 -0.04 7.69 7.71 2yrkA16 HIS 38 H -0.07 0.47 -0.11 -0.55 8.41 8.15 2yrkA16 HIS 38 HA -0.07 0.01 0.46 -0.75 4.63 4.27 2yrkA16 HIS 38 HB2 -1.01 -0.07 -0.09 -0.04 3.26 2.05 2yrkA16 HIS 38 HB3 -0.30 0.18 0.15 -0.04 3.20 3.18 2yrkA16 HIS 38 HD2 -0.08 0.06 -0.20 -0.04 6.97 6.70 2yrkA16 HIS 38 HE1 0.13 -0.03 0.00 -0.04 7.75 7.80 2yrkA16 ILE 39 H 0.06 0.32 -0.04 -0.55 8.25 8.04 2yrkA16 ILE 39 HA 0.06 0.00 0.36 -0.75 4.18 3.85 2yrkA16 ILE 39 HB -0.01 0.03 0.18 -0.04 1.89 2.05 2yrkA16 ILE 39 HG12 -0.03 -0.01 -0.01 -0.04 1.49 1.40 2yrkA16 ILE 39 HG13 0.02 0.01 0.06 -0.04 1.21 1.26 2yrkA16 ILE 39 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.72 2yrkA16 ILE 39 HD13 -0.04 0.11 -0.26 -0.04 0.88 0.65 2yrkA16 SER 40 H -0.02 0.69 -0.10 -0.55 8.46 8.48 2yrkA16 SER 40 HA -0.02 -0.04 0.36 -0.75 4.49 4.03 2yrkA16 SER 40 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.92 2yrkA16 SER 40 HB3 -0.02 0.20 0.09 -0.04 3.93 4.16 2yrkA16 LYS 41 H -0.08 0.43 -0.27 -0.55 8.42 7.94 2yrkA16 LYS 41 HA -0.05 0.01 0.46 -0.75 4.32 3.99 2yrkA16 LYS 41 HB2 -0.07 0.04 0.18 -0.04 1.87 1.98 2yrkA16 LYS 41 HB3 -0.22 0.02 0.08 -0.04 1.79 1.64 2yrkA16 LYS 41 HG2 -0.05 -0.08 -0.25 -0.04 1.46 1.04 2yrkA16 LYS 41 HG3 -0.06 -0.03 -0.05 -0.04 1.46 1.27 2yrkA16 LYS 41 HD2 -0.03 -0.05 0.06 -0.04 1.69 1.63 2yrkA16 LYS 41 HD3 -0.01 -0.01 0.07 -0.04 1.68 1.69 2yrkA16 LYS 41 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 2yrkA16 LYS 41 HE3 -0.01 0.29 0.12 -0.04 2.99 3.34 2yrkA16 VAL 42 H -0.17 0.51 -0.01 -0.55 8.24 8.03 2yrkA16 VAL 42 HA -0.08 -0.00 0.44 -0.75 4.13 3.74 2yrkA16 VAL 42 HB -0.03 0.10 0.15 -0.04 2.12 2.29 2yrkA16 VAL 42 HG13 0.01 -0.02 0.02 -0.04 0.97 0.93 2yrkA16 VAL 42 HG23 -0.13 -0.02 -0.02 -0.04 0.95 0.74 2yrkA16 ARG 43 H -0.04 0.52 -0.29 -0.55 8.46 8.09 2yrkA16 ARG 43 HA -0.02 0.01 0.70 -0.75 4.34 4.27 2yrkA16 ARG 43 HB2 -0.02 0.12 0.17 -0.04 1.90 2.13 2yrkA16 ARG 43 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 2yrkA16 ARG 43 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.58 2yrkA16 ARG 43 HG3 -0.02 0.09 -0.11 -0.04 1.67 1.59 2yrkA16 ARG 43 HD2 -0.02 -0.04 -0.12 -0.04 3.22 3.00 2yrkA16 ARG 43 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 2yrkA16 GLU 44 H -0.03 0.69 0.16 -0.55 8.60 8.88 2yrkA16 GLU 44 HA -0.01 -0.01 0.31 -0.75 4.29 3.83 2yrkA16 GLU 44 HB2 -0.02 0.06 0.15 -0.04 2.09 2.23 2yrkA16 GLU 44 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.95 2yrkA16 GLU 44 HG2 -0.02 0.12 0.10 -0.04 2.34 2.50 2yrkA16 GLU 44 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.25 2yrkA16 THR 45 H -0.03 0.23 -0.64 -0.55 8.28 7.30 2yrkA16 THR 45 HA -0.01 0.03 0.47 -0.75 4.39 4.13 2yrkA16 THR 45 HB -0.01 -0.05 -0.01 -0.04 4.32 4.20 2yrkA16 THR 45 HG23 -0.02 0.01 0.03 -0.04 1.22 1.20 2yrkA16 VAL 46 H -0.01 0.17 0.03 -0.55 8.24 7.88 2yrkA16 VAL 46 HA -0.01 0.19 0.88 -0.75 4.13 4.44 2yrkA16 VAL 46 HB -0.00 -0.05 -0.04 -0.04 2.12 1.98 2yrkA16 VAL 46 HG13 -0.01 -0.02 0.09 -0.04 0.97 0.99 2yrkA16 VAL 46 HG23 -0.00 -0.01 -0.17 -0.04 0.95 0.72 2yrkA16 GLY 47 H -0.01 0.05 0.30 -0.55 8.43 8.23 2yrkA16 GLY 47 HA2 -0.01 -0.13 0.45 -0.51 4.01 3.80 2yrkA16 GLY 47 HA3 -0.01 0.01 0.39 -0.51 4.01 3.89 2yrkA16 SER 48 H -0.01 0.09 0.21 -0.55 8.46 8.21 2yrkA16 SER 48 HA -0.01 0.09 0.86 -0.75 4.49 4.68 2yrkA16 SER 48 HB2 -0.01 -0.05 0.03 -0.04 3.95 3.88 2yrkA16 SER 48 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 2yrkA16 GLN 49 H -0.00 0.08 0.14 -0.55 8.47 8.14 2yrkA16 GLN 49 HA -0.00 0.13 0.67 -0.75 4.36 4.40 2yrkA16 GLN 49 HB2 -0.00 0.07 0.05 -0.04 2.15 2.22 2yrkA16 GLN 49 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 2yrkA16 GLN 49 HG2 -0.00 -0.07 0.17 -0.04 2.40 2.46 2yrkA16 GLN 49 HG3 -0.00 0.02 0.07 -0.04 2.39 2.44 2yrkA16 GLN 49 HE21 -0.00 -0.00 0.05 -0.04 6.97 6.97 2yrkA16 GLN 49 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 2yrkA16 LEU 50 H -0.00 0.18 0.21 -0.55 8.37 8.22 2yrkA16 LEU 50 HA -0.00 0.03 0.36 -0.75 4.35 3.98 2yrkA16 LEU 50 HB2 -0.00 0.09 0.16 -0.04 1.64 1.85 2yrkA16 LEU 50 HB3 -0.00 -0.04 0.00 -0.04 1.64 1.56 2yrkA16 LEU 50 HG -0.00 -0.01 0.06 -0.04 1.64 1.65 2yrkA16 LEU 50 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 2yrkA16 LEU 50 HD23 -0.00 -0.03 -0.15 -0.04 0.89 0.66 2yrkA16 ASP 51 H -0.00 0.10 0.11 -0.55 8.40 8.07 2yrkA16 ASP 51 HA -0.00 0.18 0.53 -0.75 4.63 4.58 2yrkA16 ASP 51 HB2 -0.00 -0.04 0.20 -0.04 2.71 2.83 2yrkA16 ASP 51 HB3 -0.00 0.00 0.19 -0.04 2.70 2.85 2yrkA16 ARG 52 H -0.00 0.64 -0.33 -0.55 8.46 8.21 2yrkA16 ARG 52 HA -0.00 0.10 0.74 -0.75 4.34 4.43 2yrkA16 ARG 52 HB2 -0.00 0.01 0.03 -0.04 1.90 1.90 2yrkA16 ARG 52 HB3 -0.00 -0.05 -0.07 -0.04 1.80 1.64 2yrkA16 ARG 52 HG2 -0.00 0.12 -0.03 -0.04 1.67 1.72 2yrkA16 ARG 52 HG3 -0.00 0.03 -0.27 -0.04 1.67 1.39 2yrkA16 ARG 52 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.11 2yrkA16 ARG 52 HD3 -0.00 0.10 -0.05 -0.04 3.22 3.23 2yrkA16 GLU 53 H -0.00 0.03 0.15 -0.55 8.60 8.24 2yrkA16 GLU 53 HA -0.00 0.24 0.92 -0.75 4.29 4.70 2yrkA16 GLU 53 HB2 -0.00 -0.06 0.15 -0.04 2.09 2.14 2yrkA16 GLU 53 HB3 -0.00 -0.00 -0.02 -0.04 1.99 1.93 2yrkA16 GLU 53 HG2 -0.00 0.05 -0.23 -0.04 2.34 2.12 2yrkA16 GLU 53 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.26 2yrkA16 LYS 54 H -0.00 0.01 0.17 -0.55 8.42 8.04 2yrkA16 LYS 54 HA -0.00 0.14 0.65 -0.75 4.32 4.36 2yrkA16 LYS 54 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.87 2yrkA16 LYS 54 HB3 -0.00 0.02 0.09 -0.04 1.79 1.85 2yrkA16 LYS 54 HG2 -0.00 -0.04 0.11 -0.04 1.46 1.49 2yrkA16 LYS 54 HG3 -0.00 0.04 -0.07 -0.04 1.46 1.39 2yrkA16 LYS 54 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.60 2yrkA16 LYS 54 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 2yrkA16 LYS 54 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 2yrkA16 LYS 54 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 2yrkA16 ASP 55 H -0.00 0.12 0.07 -0.55 8.40 8.04 2yrkA16 ASP 55 HA -0.00 0.25 0.64 -0.75 4.63 4.77 2yrkA16 ASP 55 HB2 -0.00 0.06 -0.03 -0.04 2.71 2.69 2yrkA16 ASP 55 HB3 -0.00 -0.01 0.08 -0.04 2.70 2.73