============================================================================= 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 2.271 7.395 1.910 -99.200 -91.000 HIS 32 0.900 3.023 2.915 3.004 -99.200 -91.000 PHE 34 1.000 6.547 -0.693 -5.930 -99.200 -91.000 HIS 38 0.900 0.051 -0.455 0.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrkA9 GLY 1 HA2 -0.00 -0.03 0.23 -0.51 4.01 3.69 2yrkA9 GLY 1 HA3 -0.00 0.03 0.18 -0.51 4.01 3.71 2yrkA9 SER 2 H -0.00 0.14 0.08 -0.55 8.46 8.13 2yrkA9 SER 2 HA -0.00 0.02 0.29 -0.75 4.49 4.04 2yrkA9 SER 2 HB2 -0.00 0.10 -0.26 -0.04 3.95 3.75 2yrkA9 SER 2 HB3 -0.00 0.05 0.12 -0.04 3.93 4.05 2yrkA9 SER 3 H -0.00 0.03 -0.29 -0.55 8.46 7.66 2yrkA9 SER 3 HA -0.00 -0.03 0.22 -0.75 4.49 3.93 2yrkA9 SER 3 HB2 -0.00 0.23 -0.04 -0.04 3.95 4.10 2yrkA9 SER 3 HB3 -0.00 -0.02 0.17 -0.04 3.93 4.05 2yrkA9 GLY 4 H -0.00 0.13 -0.41 -0.55 8.43 7.60 2yrkA9 GLY 4 HA2 -0.00 -0.09 0.33 -0.51 4.01 3.74 2yrkA9 GLY 4 HA3 -0.00 0.02 0.39 -0.51 4.01 3.91 2yrkA9 SER 5 H -0.00 0.01 0.12 -0.55 8.46 8.04 2yrkA9 SER 5 HA -0.00 0.25 0.93 -0.75 4.49 4.91 2yrkA9 SER 5 HB2 -0.00 -0.04 -0.01 -0.04 3.95 3.85 2yrkA9 SER 5 HB3 -0.00 0.12 -0.08 -0.04 3.93 3.92 2yrkA9 SER 6 H -0.00 0.08 0.18 -0.55 8.46 8.17 2yrkA9 SER 6 HA -0.01 0.18 0.93 -0.75 4.49 4.84 2yrkA9 SER 6 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.96 2yrkA9 SER 6 HB3 -0.01 0.06 0.03 -0.04 3.93 3.97 2yrkA9 GLY 7 H -0.01 0.18 0.12 -0.55 8.43 8.18 2yrkA9 GLY 7 HA2 -0.00 0.25 0.89 -0.51 4.01 4.63 2yrkA9 GLY 7 HA3 -0.01 -0.01 0.29 -0.51 4.01 3.78 2yrkA9 GLY 8 H -0.01 0.17 0.07 -0.55 8.43 8.12 2yrkA9 GLY 8 HA2 -0.01 0.23 0.77 -0.51 4.01 4.49 2yrkA9 GLY 8 HA3 -0.01 0.09 0.34 -0.51 4.01 3.92 2yrkA9 THR 9 H -0.01 0.17 -0.09 -0.55 8.28 7.81 2yrkA9 THR 9 HA -0.00 0.16 0.65 -0.75 4.39 4.44 2yrkA9 THR 9 HB -0.01 0.06 0.12 -0.04 4.32 4.46 2yrkA9 THR 9 HG23 -0.00 0.01 0.09 -0.04 1.22 1.28 2yrkA9 ASP 10 H -0.01 0.22 -0.90 -0.55 8.40 7.17 2yrkA9 ASP 10 HA -0.01 0.25 0.71 -0.75 4.63 4.82 2yrkA9 ASP 10 HB2 -0.02 0.02 -0.01 -0.04 2.71 2.65 2yrkA9 ASP 10 HB3 -0.02 0.05 0.02 -0.04 2.70 2.70 2yrkA9 GLY 11 H -0.01 0.11 -0.20 -0.55 8.43 7.78 2yrkA9 GLY 11 HA2 -0.01 0.13 0.54 -0.51 4.01 4.15 2yrkA9 GLY 11 HA3 -0.00 0.03 0.31 -0.51 4.01 3.84 2yrkA9 THR 12 H -0.00 0.07 -0.04 -0.55 8.28 7.76 2yrkA9 THR 12 HA 0.01 0.09 0.44 -0.75 4.39 4.17 2yrkA9 THR 12 HB 0.01 0.03 0.10 -0.04 4.32 4.41 2yrkA9 THR 12 HG23 0.00 0.00 0.02 -0.04 1.22 1.21 2yrkA9 LYS 13 H 0.00 0.64 0.22 -0.55 8.42 8.73 2yrkA9 LYS 13 HA 0.01 0.12 0.51 -0.75 4.32 4.20 2yrkA9 LYS 13 HB2 -0.02 0.08 -0.31 -0.04 1.87 1.57 2yrkA9 LYS 13 HB3 -0.02 0.03 -0.16 -0.04 1.79 1.59 2yrkA9 LYS 13 HG2 -0.00 0.05 0.03 -0.04 1.46 1.50 2yrkA9 LYS 13 HG3 -0.01 -0.10 -0.79 -0.04 1.46 0.52 2yrkA9 LYS 13 HD2 -0.02 -0.03 -0.15 -0.04 1.69 1.45 2yrkA9 LYS 13 HD3 -0.01 0.00 -0.09 -0.04 1.68 1.54 2yrkA9 LYS 13 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.87 2yrkA9 LYS 13 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.89 2yrkA9 PRO 14 HA 0.16 0.03 0.45 -0.51 4.44 4.56 2yrkA9 PRO 14 HB2 0.31 -0.03 -0.04 -0.04 2.28 2.47 2yrkA9 PRO 14 HB3 0.14 -0.00 0.04 -0.04 2.02 2.16 2yrkA9 PRO 14 HG2 0.06 0.09 -0.10 -0.04 2.03 2.04 2yrkA9 PRO 14 HG3 0.06 0.09 -0.07 -0.04 2.03 2.08 2yrkA9 PRO 14 HD2 0.02 0.12 0.09 -0.04 3.68 3.87 2yrkA9 PRO 14 HD3 0.04 0.13 0.08 -0.04 3.65 3.85 2yrkA9 GLU 15 H -0.07 0.38 0.39 -0.55 8.60 8.75 2yrkA9 GLU 15 HA -1.05 -0.07 0.79 -0.75 4.29 3.21 2yrkA9 GLU 15 HB2 -0.28 -0.11 -0.07 -0.04 2.09 1.60 2yrkA9 GLU 15 HB3 -0.20 0.12 -0.34 -0.04 1.99 1.52 2yrkA9 GLU 15 HG2 -0.11 0.08 0.01 -0.04 2.34 2.28 2yrkA9 GLU 15 HG3 -0.13 -0.18 -0.24 -0.04 2.34 1.75 2yrkA9 CYS 16 H -0.52 0.21 -0.30 -0.55 8.50 7.34 2yrkA9 CYS 16 HA 0.00 0.27 0.98 -0.75 4.58 5.08 2yrkA9 CYS 16 HB2 -0.20 0.17 -0.01 -0.04 2.97 2.89 2yrkA9 CYS 16 HB3 -0.02 -0.21 0.20 -0.04 2.97 2.89 2yrkA9 THR 17 H -0.04 0.33 -0.10 -0.55 8.28 7.92 2yrkA9 THR 17 HA -0.04 0.08 0.29 -0.75 4.39 3.96 2yrkA9 THR 17 HB -0.02 0.05 0.08 -0.04 4.32 4.39 2yrkA9 THR 17 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 2yrkA9 LEU 18 H 0.04 -0.10 -0.83 -0.55 8.37 6.93 2yrkA9 LEU 18 HA 0.01 0.17 0.53 -0.75 4.35 4.30 2yrkA9 LEU 18 HB2 0.04 0.03 0.03 -0.04 1.64 1.70 2yrkA9 LEU 18 HB3 0.10 -0.11 0.06 -0.04 1.64 1.64 2yrkA9 LEU 18 HG -0.04 0.04 -0.41 -0.04 1.64 1.19 2yrkA9 LEU 18 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.87 2yrkA9 LEU 18 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.67 2yrkA9 CYS 19 H 0.07 0.07 0.05 -0.55 8.50 8.15 2yrkA9 CYS 19 HA 0.02 0.25 0.80 -0.75 4.58 4.89 2yrkA9 CYS 19 HB2 0.21 -0.09 0.06 -0.04 2.97 3.10 2yrkA9 CYS 19 HB3 0.10 0.07 0.14 -0.04 2.97 3.24 2yrkA9 GLY 20 H -0.01 0.32 -0.32 -0.55 8.43 7.87 2yrkA9 GLY 20 HA2 -0.05 -0.04 0.13 -0.51 4.01 3.54 2yrkA9 GLY 20 HA3 -0.02 0.09 0.26 -0.51 4.01 3.83 2yrkA9 VAL 21 H -0.07 0.06 -0.55 -0.55 8.24 7.12 2yrkA9 VAL 21 HA -0.05 0.25 0.80 -0.75 4.13 4.37 2yrkA9 VAL 21 HB -0.10 -0.12 0.07 -0.04 2.12 1.93 2yrkA9 VAL 21 HG13 0.06 -0.00 -0.15 -0.04 0.97 0.83 2yrkA9 VAL 21 HG23 0.10 0.04 -0.12 -0.04 0.95 0.93 2yrkA9 LYS 22 H -0.13 0.32 -0.09 -0.55 8.42 7.97 2yrkA9 LYS 22 HA -0.42 -0.19 0.51 -0.75 4.32 3.47 2yrkA9 LYS 22 HB2 -0.13 -0.04 0.03 -0.04 1.87 1.70 2yrkA9 LYS 22 HB3 -0.09 0.00 0.14 -0.04 1.79 1.80 2yrkA9 LYS 22 HG2 -0.09 0.30 -0.18 -0.04 1.46 1.46 2yrkA9 LYS 22 HG3 -0.14 -0.05 -0.13 -0.04 1.46 1.09 2yrkA9 LYS 22 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.54 2yrkA9 LYS 22 HD3 -0.04 0.00 -0.07 -0.04 1.68 1.53 2yrkA9 LYS 22 HE2 -0.07 -0.05 -0.07 -0.04 2.99 2.76 2yrkA9 LYS 22 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.83 2yrkA9 TYR 23 H -0.94 0.01 0.30 -0.55 8.29 7.10 2yrkA9 TYR 23 HA -0.05 -0.04 0.25 -0.75 4.56 3.97 2yrkA9 TYR 23 HB2 -0.03 0.14 -0.21 -0.04 3.06 2.92 2yrkA9 TYR 23 HB3 -0.02 -0.16 -0.12 -0.04 2.98 2.63 2yrkA9 TYR 23 HD2 -0.14 -0.03 -0.25 -0.04 7.15 6.70 2yrkA9 TYR 23 HE2 -0.74 0.01 -0.08 -0.04 6.85 6.01 2yrkA9 SER 24 H 0.12 -0.02 0.12 -0.55 8.46 8.14 2yrkA9 SER 24 HA 0.04 0.27 0.83 -0.75 4.49 4.88 2yrkA9 SER 24 HB2 0.03 -0.06 0.10 -0.04 3.95 3.98 2yrkA9 SER 24 HB3 0.03 0.13 0.07 -0.04 3.93 4.13 2yrkA9 ALA 25 H 0.03 0.17 0.14 -0.55 8.40 8.18 2yrkA9 ALA 25 HA 0.03 0.09 0.31 -0.75 4.34 4.01 2yrkA9 ALA 25 HB3 0.01 0.00 0.08 -0.04 1.41 1.47 2yrkA9 ARG 26 H 0.03 -0.17 -0.71 -0.55 8.46 7.06 2yrkA9 ARG 26 HA 0.01 0.12 0.63 -0.75 4.34 4.35 2yrkA9 ARG 26 HB2 0.01 -0.01 0.03 -0.04 1.90 1.90 2yrkA9 ARG 26 HB3 0.02 -0.14 0.11 -0.04 1.80 1.74 2yrkA9 ARG 26 HG2 0.00 -0.01 -0.24 -0.04 1.67 1.39 2yrkA9 ARG 26 HG3 0.00 0.03 -0.01 -0.04 1.67 1.65 2yrkA9 ARG 26 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 2yrkA9 ARG 26 HD3 0.00 0.01 -0.03 -0.04 3.22 3.17 2yrkA9 LEU 27 H 0.03 -0.13 0.05 -0.55 8.37 7.78 2yrkA9 LEU 27 HA -0.00 -0.01 0.32 -0.75 4.35 3.90 2yrkA9 LEU 27 HB2 0.05 -0.01 0.16 -0.04 1.64 1.80 2yrkA9 LEU 27 HB3 0.09 -0.09 0.06 -0.04 1.64 1.66 2yrkA9 LEU 27 HG -0.11 0.01 -0.07 -0.04 1.64 1.44 2yrkA9 LEU 27 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 2yrkA9 LEU 27 HD23 0.13 -0.01 -0.04 -0.04 0.89 0.93 2yrkA9 SER 28 H -0.08 0.09 0.16 -0.55 8.46 8.08 2yrkA9 SER 28 HA -0.07 0.28 0.83 -0.75 4.49 4.78 2yrkA9 SER 28 HB2 -0.06 -0.20 0.10 -0.04 3.95 3.74 2yrkA9 SER 28 HB3 -0.05 -0.02 0.11 -0.04 3.93 3.93 2yrkA9 ILE 29 H -0.13 0.28 0.10 -0.55 8.25 7.96 2yrkA9 ILE 29 HA -0.73 0.07 0.30 -0.75 4.18 3.06 2yrkA9 ILE 29 HB 0.03 0.07 0.13 -0.04 1.89 2.08 2yrkA9 ILE 29 HG12 0.04 0.05 -0.01 -0.04 1.49 1.52 2yrkA9 ILE 29 HG13 -0.03 -0.02 -0.15 -0.04 1.21 0.97 2yrkA9 ILE 29 HG23 -0.01 0.01 0.02 -0.04 0.93 0.92 2yrkA9 ILE 29 HD13 0.20 0.01 0.06 -0.04 0.88 1.10 2yrkA9 ARG 30 H -0.05 0.05 -0.43 -0.55 8.46 7.47 2yrkA9 ARG 30 HA 0.15 0.10 0.40 -0.75 4.34 4.24 2yrkA9 ARG 30 HB2 -0.02 -0.06 0.10 -0.04 1.90 1.88 2yrkA9 ARG 30 HB3 -0.00 0.08 -0.03 -0.04 1.80 1.81 2yrkA9 ARG 30 HG2 0.21 0.05 -0.00 -0.04 1.67 1.89 2yrkA9 ARG 30 HG3 0.04 -0.04 0.00 -0.04 1.67 1.64 2yrkA9 ARG 30 HD2 -0.02 -0.00 0.01 -0.04 3.22 3.16 2yrkA9 ARG 30 HD3 -0.07 0.03 -0.01 -0.04 3.22 3.13 2yrkA9 ASP 31 H -0.04 0.07 0.00 -0.55 8.40 7.88 2yrkA9 ASP 31 HA 0.00 0.07 0.30 -0.75 4.63 4.25 2yrkA9 ASP 31 HB2 -0.04 -0.10 0.16 -0.04 2.71 2.69 2yrkA9 ASP 31 HB3 -0.00 0.04 0.01 -0.04 2.70 2.70 2yrkA9 HIS 32 H -0.05 0.35 -0.77 -0.55 8.41 7.39 2yrkA9 HIS 32 HA -0.01 0.02 0.42 -0.75 4.63 4.30 2yrkA9 HIS 32 HB2 -0.35 -0.05 -0.02 -0.04 3.26 2.79 2yrkA9 HIS 32 HB3 -0.37 0.18 0.15 -0.04 3.20 3.12 2yrkA9 HIS 32 HD2 0.22 0.01 -0.00 -0.04 6.97 7.16 2yrkA9 HIS 32 HE1 0.18 0.04 -0.08 -0.04 7.75 7.84 2yrkA9 ILE 33 H -0.11 0.51 0.21 -0.55 8.25 8.31 2yrkA9 ILE 33 HA -0.81 -0.07 0.41 -0.75 4.18 2.95 2yrkA9 ILE 33 HB -0.59 -0.03 0.10 -0.04 1.89 1.32 2yrkA9 ILE 33 HG12 -0.05 0.20 0.34 -0.04 1.49 1.93 2yrkA9 ILE 33 HG13 -0.38 0.03 -0.19 -0.04 1.21 0.62 2yrkA9 ILE 33 HG23 -0.53 -0.01 0.11 -0.04 0.93 0.46 2yrkA9 ILE 33 HD13 -0.16 -0.04 -0.04 -0.04 0.88 0.60 2yrkA9 PHE 34 H 0.08 0.52 -0.87 -0.55 8.34 7.51 2yrkA9 PHE 34 HA -0.07 0.07 0.56 -0.75 4.62 4.42 2yrkA9 PHE 34 HB2 -0.07 0.04 -0.15 -0.04 3.15 2.93 2yrkA9 PHE 34 HB3 -0.05 -0.05 0.15 -0.04 3.06 3.08 2yrkA9 PHE 34 HD2 -0.06 0.04 -0.11 -0.04 7.28 7.11 2yrkA9 PHE 34 HE2 -0.04 -0.02 -0.04 -0.04 7.38 7.23 2yrkA9 PHE 34 HZ -0.03 -0.00 -0.04 -0.04 7.32 7.21 2yrkA9 SER 35 H -0.07 0.32 -0.64 -0.55 8.46 7.52 2yrkA9 SER 35 HA 0.02 0.11 0.89 -0.75 4.49 4.76 2yrkA9 SER 35 HB2 -0.03 0.20 0.24 -0.04 3.95 4.32 2yrkA9 SER 35 HB3 0.01 -0.19 0.09 -0.04 3.93 3.79 2yrkA9 LYS 36 H 0.01 0.24 0.13 -0.55 8.42 8.25 2yrkA9 LYS 36 HA -0.01 0.05 0.34 -0.75 4.32 3.95 2yrkA9 LYS 36 HB2 0.01 0.04 0.16 -0.04 1.87 2.04 2yrkA9 LYS 36 HB3 0.01 0.03 0.01 -0.04 1.79 1.79 2yrkA9 LYS 36 HG2 -0.00 0.01 0.07 -0.04 1.46 1.49 2yrkA9 LYS 36 HG3 0.00 0.04 0.02 -0.04 1.46 1.49 2yrkA9 LYS 36 HD2 0.00 0.03 -0.18 -0.04 1.69 1.50 2yrkA9 LYS 36 HD3 -0.01 -0.12 0.00 -0.04 1.68 1.51 2yrkA9 LYS 36 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2yrkA9 LYS 36 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 2yrkA9 GLN 37 H 0.00 0.02 -0.59 -0.55 8.47 7.36 2yrkA9 GLN 37 HA 0.01 0.04 0.33 -0.75 4.36 3.99 2yrkA9 GLN 37 HB2 0.01 0.03 0.06 -0.04 2.15 2.21 2yrkA9 GLN 37 HB3 0.08 0.03 0.01 -0.04 2.02 2.10 2yrkA9 GLN 37 HG2 0.03 -0.06 0.01 -0.04 2.40 2.34 2yrkA9 GLN 37 HG3 0.07 0.04 0.01 -0.04 2.39 2.46 2yrkA9 GLN 37 HE21 0.05 0.02 -0.00 -0.04 6.97 6.99 2yrkA9 GLN 37 HE22 0.03 0.02 -0.00 -0.04 7.69 7.69 2yrkA9 HIS 38 H -0.07 0.55 -0.04 -0.55 8.41 8.30 2yrkA9 HIS 38 HA -0.09 0.03 0.50 -0.75 4.63 4.32 2yrkA9 HIS 38 HB2 -0.95 -0.05 -0.10 -0.04 3.26 2.12 2yrkA9 HIS 38 HB3 -0.30 0.15 0.16 -0.04 3.20 3.17 2yrkA9 HIS 38 HD2 -0.10 0.07 -0.19 -0.04 6.97 6.70 2yrkA9 HIS 38 HE1 0.10 -0.04 0.00 -0.04 7.75 7.77 2yrkA9 ILE 39 H 0.04 0.31 -0.07 -0.55 8.25 7.98 2yrkA9 ILE 39 HA 0.03 0.02 0.34 -0.75 4.18 3.81 2yrkA9 ILE 39 HB -0.01 0.01 0.12 -0.04 1.89 1.97 2yrkA9 ILE 39 HG12 -0.02 -0.01 -0.02 -0.04 1.49 1.40 2yrkA9 ILE 39 HG13 0.01 0.02 0.05 -0.04 1.21 1.25 2yrkA9 ILE 39 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.72 2yrkA9 ILE 39 HD13 -0.03 0.09 -0.31 -0.04 0.88 0.59 2yrkA9 SER 40 H -0.03 0.77 -0.23 -0.55 8.46 8.42 2yrkA9 SER 40 HA -0.03 -0.01 0.35 -0.75 4.49 4.05 2yrkA9 SER 40 HB2 -0.01 -0.00 0.08 -0.04 3.95 3.97 2yrkA9 SER 40 HB3 -0.02 0.18 0.11 -0.04 3.93 4.16 2yrkA9 LYS 41 H -0.09 0.42 -0.16 -0.55 8.42 8.03 2yrkA9 LYS 41 HA -0.06 -0.00 0.48 -0.75 4.32 3.99 2yrkA9 LYS 41 HB2 -0.08 0.05 0.20 -0.04 1.87 2.00 2yrkA9 LYS 41 HB3 -0.23 0.02 0.04 -0.04 1.79 1.59 2yrkA9 LYS 41 HG2 -0.05 -0.01 -0.13 -0.04 1.46 1.23 2yrkA9 LYS 41 HG3 -0.06 -0.04 0.02 -0.04 1.46 1.33 2yrkA9 LYS 41 HD2 -0.03 -0.07 0.09 -0.04 1.69 1.64 2yrkA9 LYS 41 HD3 -0.02 0.00 0.07 -0.04 1.68 1.70 2yrkA9 LYS 41 HE2 -0.01 0.04 0.12 -0.04 2.99 3.10 2yrkA9 LYS 41 HE3 -0.02 0.03 0.08 -0.04 2.99 3.04 2yrkA9 VAL 42 H -0.18 0.45 -0.18 -0.55 8.24 7.78 2yrkA9 VAL 42 HA -0.08 0.00 0.42 -0.75 4.13 3.72 2yrkA9 VAL 42 HB -0.05 0.12 0.12 -0.04 2.12 2.28 2yrkA9 VAL 42 HG13 -0.00 -0.02 -0.01 -0.04 0.97 0.90 2yrkA9 VAL 42 HG23 -0.16 -0.02 -0.05 -0.04 0.95 0.67 2yrkA9 ARG 43 H -0.05 0.44 -0.27 -0.55 8.46 8.02 2yrkA9 ARG 43 HA -0.02 0.09 0.57 -0.75 4.34 4.23 2yrkA9 ARG 43 HB2 -0.02 0.10 0.13 -0.04 1.90 2.06 2yrkA9 ARG 43 HB3 -0.02 -0.05 0.01 -0.04 1.80 1.71 2yrkA9 ARG 43 HG2 -0.02 0.05 -0.07 -0.04 1.67 1.59 2yrkA9 ARG 43 HG3 -0.02 -0.09 -0.09 -0.04 1.67 1.43 2yrkA9 ARG 43 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.11 2yrkA9 ARG 43 HD3 -0.01 0.06 -0.01 -0.04 3.22 3.21 2yrkA9 GLU 44 H -0.03 0.41 -0.02 -0.55 8.60 8.41 2yrkA9 GLU 44 HA -0.02 0.07 0.47 -0.75 4.29 4.07 2yrkA9 GLU 44 HB2 -0.03 -0.01 0.16 -0.04 2.09 2.17 2yrkA9 GLU 44 HB3 -0.02 -0.06 -0.00 -0.04 1.99 1.87 2yrkA9 GLU 44 HG2 -0.02 0.11 0.09 -0.04 2.34 2.48 2yrkA9 GLU 44 HG3 -0.02 -0.06 -0.03 -0.04 2.34 2.20 2yrkA9 THR 45 H -0.03 0.59 0.09 -0.55 8.28 8.38 2yrkA9 THR 45 HA -0.02 -0.06 0.32 -0.75 4.39 3.88 2yrkA9 THR 45 HB -0.04 0.16 0.16 -0.04 4.32 4.56 2yrkA9 THR 45 HG23 -0.03 -0.06 -0.12 -0.04 1.22 0.98 2yrkA9 VAL 46 H -0.02 0.13 -1.16 -0.55 8.24 6.64 2yrkA9 VAL 46 HA -0.01 0.02 0.98 -0.75 4.13 4.37 2yrkA9 VAL 46 HB -0.01 -0.09 -0.03 -0.04 2.12 1.95 2yrkA9 VAL 46 HG13 -0.01 0.01 0.05 -0.04 0.97 0.97 2yrkA9 VAL 46 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.83 2yrkA9 GLY 47 H -0.01 0.04 0.12 -0.55 8.43 8.03 2yrkA9 GLY 47 HA2 -0.01 0.07 0.40 -0.51 4.01 3.96 2yrkA9 GLY 47 HA3 -0.01 -0.07 0.34 -0.51 4.01 3.77 2yrkA9 SER 48 H -0.01 0.13 0.18 -0.55 8.46 8.22 2yrkA9 SER 48 HA -0.00 0.15 0.69 -0.75 4.49 4.57 2yrkA9 SER 48 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.87 2yrkA9 SER 48 HB3 -0.01 -0.10 0.10 -0.04 3.93 3.88 2yrkA9 GLN 49 H -0.00 0.14 0.10 -0.55 8.47 8.16 2yrkA9 GLN 49 HA -0.00 -0.01 0.36 -0.75 4.36 3.96 2yrkA9 GLN 49 HB2 -0.00 -0.02 0.17 -0.04 2.15 2.26 2yrkA9 GLN 49 HB3 -0.00 -0.01 0.15 -0.04 2.02 2.12 2yrkA9 GLN 49 HG2 -0.00 -0.03 0.00 -0.04 2.40 2.33 2yrkA9 GLN 49 HG3 -0.00 0.19 -0.10 -0.04 2.39 2.43 2yrkA9 GLN 49 HE21 -0.00 0.09 0.01 -0.04 6.97 7.03 2yrkA9 GLN 49 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 2yrkA9 LEU 50 H -0.00 0.03 0.24 -0.55 8.37 8.10 2yrkA9 LEU 50 HA -0.00 -0.01 0.52 -0.75 4.35 4.11 2yrkA9 LEU 50 HB2 -0.00 -0.13 0.03 -0.04 1.64 1.50 2yrkA9 LEU 50 HB3 -0.00 0.04 0.11 -0.04 1.64 1.74 2yrkA9 LEU 50 HG -0.00 -0.07 0.07 -0.04 1.64 1.60 2yrkA9 LEU 50 HD13 -0.00 0.11 -0.33 -0.04 0.93 0.66 2yrkA9 LEU 50 HD23 -0.00 -0.00 -0.12 -0.04 0.89 0.72 2yrkA9 ASP 51 H -0.00 -0.16 0.27 -0.55 8.40 7.96 2yrkA9 ASP 51 HA -0.00 0.25 0.90 -0.75 4.63 5.02 2yrkA9 ASP 51 HB2 -0.00 0.01 0.08 -0.04 2.71 2.76 2yrkA9 ASP 51 HB3 -0.00 0.09 -0.08 -0.04 2.70 2.67 2yrkA9 ARG 52 H -0.00 -0.26 0.26 -0.55 8.46 7.91 2yrkA9 ARG 52 HA -0.00 0.27 0.96 -0.75 4.34 4.82 2yrkA9 ARG 52 HB2 -0.00 0.03 0.06 -0.04 1.90 1.94 2yrkA9 ARG 52 HB3 -0.00 0.02 -0.03 -0.04 1.80 1.75 2yrkA9 ARG 52 HG2 -0.00 0.04 0.02 -0.04 1.67 1.69 2yrkA9 ARG 52 HG3 -0.00 -0.22 0.18 -0.04 1.67 1.59 2yrkA9 ARG 52 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2yrkA9 ARG 52 HD3 -0.00 0.06 -0.58 -0.04 3.22 2.66 2yrkA9 GLU 53 H -0.00 -0.21 0.18 -0.55 8.60 8.03 2yrkA9 GLU 53 HA -0.00 0.08 0.41 -0.75 4.29 4.03 2yrkA9 GLU 53 HB2 -0.00 -0.03 0.16 -0.04 2.09 2.18 2yrkA9 GLU 53 HB3 -0.00 0.03 -0.05 -0.04 1.99 1.93 2yrkA9 GLU 53 HG2 -0.00 -0.09 0.05 -0.04 2.34 2.26 2yrkA9 GLU 53 HG3 -0.00 0.03 0.11 -0.04 2.34 2.43 2yrkA9 LYS 54 H -0.00 0.05 0.16 -0.55 8.42 8.07 2yrkA9 LYS 54 HA -0.00 0.25 0.83 -0.75 4.32 4.65 2yrkA9 LYS 54 HB2 -0.00 -0.06 0.16 -0.04 1.87 1.93 2yrkA9 LYS 54 HB3 -0.00 0.02 -0.03 -0.04 1.79 1.74 2yrkA9 LYS 54 HG2 -0.00 -0.02 -0.00 -0.04 1.46 1.40 2yrkA9 LYS 54 HG3 -0.00 0.08 -0.02 -0.04 1.46 1.47 2yrkA9 LYS 54 HD2 -0.00 0.05 -0.14 -0.04 1.69 1.56 2yrkA9 LYS 54 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.61 2yrkA9 LYS 54 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.90 2yrkA9 LYS 54 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2yrkA9 ASP 55 H -0.00 0.11 0.07 -0.55 8.40 8.03 2yrkA9 ASP 55 HA -0.00 0.27 0.58 -0.75 4.63 4.72 2yrkA9 ASP 55 HB2 -0.00 0.04 0.05 -0.04 2.71 2.76 2yrkA9 ASP 55 HB3 -0.00 0.09 -0.16 -0.04 2.70 2.59