============================================================================= 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 1.965 7.463 1.661 -99.200 -91.000 HIS 32 0.900 2.933 3.047 3.007 -99.200 -91.000 PHE 34 1.000 6.202 -1.011 -5.725 -99.200 -91.000 HIS 38 0.900 0.395 -0.356 1.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrkA8 GLY 1 HA2 -0.00 -0.06 0.22 -0.51 4.01 3.66 2yrkA8 GLY 1 HA3 -0.00 -0.03 0.19 -0.51 4.01 3.66 2yrkA8 SER 2 H -0.00 0.17 0.15 -0.55 8.46 8.22 2yrkA8 SER 2 HA -0.00 0.19 0.89 -0.75 4.49 4.82 2yrkA8 SER 2 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 2yrkA8 SER 2 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 2yrkA8 SER 3 H -0.00 0.31 0.22 -0.55 8.46 8.44 2yrkA8 SER 3 HA -0.00 0.10 0.49 -0.75 4.49 4.32 2yrkA8 SER 3 HB2 -0.00 -0.11 0.11 -0.04 3.95 3.91 2yrkA8 SER 3 HB3 -0.00 0.19 -0.11 -0.04 3.93 3.97 2yrkA8 GLY 4 H -0.00 0.16 0.05 -0.55 8.43 8.09 2yrkA8 GLY 4 HA2 -0.00 0.20 0.71 -0.51 4.01 4.42 2yrkA8 GLY 4 HA3 -0.00 0.04 0.36 -0.51 4.01 3.91 2yrkA8 SER 5 H -0.00 0.17 -0.05 -0.55 8.46 8.03 2yrkA8 SER 5 HA -0.00 0.19 0.96 -0.75 4.49 4.89 2yrkA8 SER 5 HB2 -0.00 -0.06 0.04 -0.04 3.95 3.89 2yrkA8 SER 5 HB3 -0.00 0.02 0.18 -0.04 3.93 4.09 2yrkA8 SER 6 H -0.00 0.33 0.06 -0.55 8.46 8.30 2yrkA8 SER 6 HA -0.00 0.00 0.43 -0.75 4.49 4.16 2yrkA8 SER 6 HB2 -0.00 0.17 0.02 -0.04 3.95 4.09 2yrkA8 SER 6 HB3 -0.00 -0.03 -0.20 -0.04 3.93 3.66 2yrkA8 GLY 7 H -0.00 0.12 -0.00 -0.55 8.43 8.00 2yrkA8 GLY 7 HA2 -0.00 0.18 0.59 -0.51 4.01 4.27 2yrkA8 GLY 7 HA3 -0.00 -0.06 0.38 -0.51 4.01 3.81 2yrkA8 GLY 8 H -0.00 0.07 0.08 -0.55 8.43 8.03 2yrkA8 GLY 8 HA2 -0.01 -0.03 0.40 -0.51 4.01 3.87 2yrkA8 GLY 8 HA3 -0.00 0.15 0.53 -0.51 4.01 4.18 2yrkA8 THR 9 H -0.01 0.15 0.09 -0.55 8.28 7.97 2yrkA8 THR 9 HA -0.01 0.22 0.96 -0.75 4.39 4.81 2yrkA8 THR 9 HB -0.01 0.04 -0.02 -0.04 4.32 4.30 2yrkA8 THR 9 HG23 -0.01 -0.02 0.07 -0.04 1.22 1.21 2yrkA8 ASP 10 H -0.01 0.27 0.12 -0.55 8.40 8.24 2yrkA8 ASP 10 HA -0.01 0.20 0.85 -0.75 4.63 4.92 2yrkA8 ASP 10 HB2 -0.01 0.01 -0.15 -0.04 2.71 2.52 2yrkA8 ASP 10 HB3 -0.01 0.03 -0.04 -0.04 2.70 2.64 2yrkA8 GLY 11 H -0.01 0.18 0.15 -0.55 8.43 8.20 2yrkA8 GLY 11 HA2 -0.00 0.02 0.31 -0.51 4.01 3.83 2yrkA8 GLY 11 HA3 -0.01 0.22 0.67 -0.51 4.01 4.38 2yrkA8 THR 12 H -0.00 0.17 0.08 -0.55 8.28 7.98 2yrkA8 THR 12 HA 0.00 0.12 0.63 -0.75 4.39 4.39 2yrkA8 THR 12 HB 0.00 -0.01 0.10 -0.04 4.32 4.38 2yrkA8 THR 12 HG23 0.01 0.01 0.14 -0.04 1.22 1.33 2yrkA8 LYS 13 H -0.01 0.37 0.12 -0.55 8.42 8.34 2yrkA8 LYS 13 HA 0.00 0.23 0.84 -0.75 4.32 4.64 2yrkA8 LYS 13 HB2 -0.03 -0.01 -0.07 -0.04 1.87 1.72 2yrkA8 LYS 13 HB3 -0.03 0.06 -0.15 -0.04 1.79 1.63 2yrkA8 LYS 13 HG2 -0.01 0.06 -0.15 -0.04 1.46 1.32 2yrkA8 LYS 13 HG3 -0.01 -0.07 -0.38 -0.04 1.46 0.96 2yrkA8 LYS 13 HD2 -0.02 0.02 -0.12 -0.04 1.69 1.53 2yrkA8 LYS 13 HD3 -0.01 -0.00 -0.12 -0.04 1.68 1.50 2yrkA8 LYS 13 HE2 -0.02 0.01 -0.22 -0.04 2.99 2.73 2yrkA8 LYS 13 HE3 -0.03 -0.01 -0.16 -0.04 2.99 2.75 2yrkA8 PRO 14 HA 0.11 0.03 0.43 -0.51 4.44 4.49 2yrkA8 PRO 14 HB2 0.29 -0.01 0.05 -0.04 2.28 2.57 2yrkA8 PRO 14 HB3 0.13 -0.01 0.08 -0.04 2.02 2.17 2yrkA8 PRO 14 HG2 0.05 0.17 0.03 -0.04 2.03 2.25 2yrkA8 PRO 14 HG3 0.06 0.08 0.02 -0.04 2.03 2.15 2yrkA8 PRO 14 HD2 0.01 0.07 0.13 -0.04 3.68 3.85 2yrkA8 PRO 14 HD3 0.03 0.17 0.17 -0.04 3.65 3.98 2yrkA8 GLU 15 H -0.10 0.37 0.36 -0.55 8.60 8.68 2yrkA8 GLU 15 HA -1.01 -0.03 0.87 -0.75 4.29 3.37 2yrkA8 GLU 15 HB2 -0.28 -0.06 -0.17 -0.04 2.09 1.54 2yrkA8 GLU 15 HB3 -0.20 0.08 -0.36 -0.04 1.99 1.46 2yrkA8 GLU 15 HG2 -0.11 0.07 -0.00 -0.04 2.34 2.25 2yrkA8 GLU 15 HG3 -0.13 -0.09 -0.36 -0.04 2.34 1.71 2yrkA8 CYS 16 H -0.60 0.46 -0.11 -0.55 8.50 7.70 2yrkA8 CYS 16 HA 0.02 0.22 0.96 -0.75 4.58 5.02 2yrkA8 CYS 16 HB2 -0.15 0.18 0.11 -0.04 2.97 3.07 2yrkA8 CYS 16 HB3 -0.01 -0.25 0.22 -0.04 2.97 2.89 2yrkA8 THR 17 H -0.02 0.36 0.05 -0.55 8.28 8.13 2yrkA8 THR 17 HA -0.03 0.10 0.34 -0.75 4.39 4.04 2yrkA8 THR 17 HB -0.02 0.04 0.08 -0.04 4.32 4.37 2yrkA8 THR 17 HG23 0.01 0.02 0.00 -0.04 1.22 1.22 2yrkA8 LEU 18 H 0.05 -0.09 -0.60 -0.55 8.37 7.19 2yrkA8 LEU 18 HA 0.01 0.23 0.67 -0.75 4.35 4.51 2yrkA8 LEU 18 HB2 0.03 0.05 0.03 -0.04 1.64 1.71 2yrkA8 LEU 18 HB3 0.09 -0.10 0.06 -0.04 1.64 1.65 2yrkA8 LEU 18 HG -0.05 0.02 -0.40 -0.04 1.64 1.18 2yrkA8 LEU 18 HD13 -0.03 0.02 0.00 -0.04 0.93 0.89 2yrkA8 LEU 18 HD23 -0.09 0.00 -0.07 -0.04 0.89 0.69 2yrkA8 CYS 19 H 0.08 -0.01 -0.06 -0.55 8.50 7.96 2yrkA8 CYS 19 HA 0.03 0.28 0.84 -0.75 4.58 4.97 2yrkA8 CYS 19 HB2 0.29 -0.08 0.07 -0.04 2.97 3.20 2yrkA8 CYS 19 HB3 0.14 0.06 0.13 -0.04 2.97 3.26 2yrkA8 GLY 20 H 0.00 0.15 -0.28 -0.55 8.43 7.75 2yrkA8 GLY 20 HA2 -0.04 -0.00 0.21 -0.51 4.01 3.66 2yrkA8 GLY 20 HA3 -0.02 0.06 0.27 -0.51 4.01 3.81 2yrkA8 VAL 21 H -0.07 0.06 -0.47 -0.55 8.24 7.21 2yrkA8 VAL 21 HA -0.06 0.22 0.87 -0.75 4.13 4.41 2yrkA8 VAL 21 HB -0.13 -0.13 0.07 -0.04 2.12 1.89 2yrkA8 VAL 21 HG13 0.04 0.00 -0.24 -0.04 0.97 0.73 2yrkA8 VAL 21 HG23 0.14 0.04 -0.11 -0.04 0.95 0.97 2yrkA8 LYS 22 H -0.12 0.29 0.01 -0.55 8.42 8.04 2yrkA8 LYS 22 HA -0.43 -0.08 0.63 -0.75 4.32 3.69 2yrkA8 LYS 22 HB2 -0.13 -0.01 -0.01 -0.04 1.87 1.68 2yrkA8 LYS 22 HB3 -0.09 -0.01 0.11 -0.04 1.79 1.76 2yrkA8 LYS 22 HG2 -0.11 0.27 -0.30 -0.04 1.46 1.29 2yrkA8 LYS 22 HG3 -0.13 -0.05 -0.19 -0.04 1.46 1.05 2yrkA8 LYS 22 HD2 -0.05 -0.02 -0.09 -0.04 1.69 1.49 2yrkA8 LYS 22 HD3 -0.04 -0.04 -0.08 -0.04 1.68 1.47 2yrkA8 LYS 22 HE2 -0.03 0.11 -0.15 -0.04 2.99 2.88 2yrkA8 LYS 22 HE3 -0.04 -0.02 -0.14 -0.04 2.99 2.75 2yrkA8 TYR 23 H -0.98 0.10 0.24 -0.55 8.29 7.10 2yrkA8 TYR 23 HA -0.05 -0.11 0.26 -0.75 4.56 3.91 2yrkA8 TYR 23 HB2 -0.03 0.16 -0.16 -0.04 3.06 2.99 2yrkA8 TYR 23 HB3 -0.02 -0.14 -0.30 -0.04 2.98 2.48 2yrkA8 TYR 23 HD2 -0.15 -0.02 -0.25 -0.04 7.15 6.69 2yrkA8 TYR 23 HE2 -0.71 0.00 -0.12 -0.04 6.85 5.98 2yrkA8 SER 24 H 0.10 -0.02 0.17 -0.55 8.46 8.16 2yrkA8 SER 24 HA 0.03 0.15 0.43 -0.75 4.49 4.34 2yrkA8 SER 24 HB2 0.05 -0.13 0.18 -0.04 3.95 4.00 2yrkA8 SER 24 HB3 0.03 -0.04 0.12 -0.04 3.93 4.00 2yrkA8 ALA 25 H 0.02 0.13 0.16 -0.55 8.40 8.17 2yrkA8 ALA 25 HA 0.03 0.11 0.32 -0.75 4.34 4.05 2yrkA8 ALA 25 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 2yrkA8 ARG 26 H 0.03 -0.22 -0.89 -0.55 8.46 6.83 2yrkA8 ARG 26 HA 0.02 0.16 0.72 -0.75 4.34 4.48 2yrkA8 ARG 26 HB2 0.02 -0.03 -0.00 -0.04 1.90 1.85 2yrkA8 ARG 26 HB3 0.02 -0.12 0.06 -0.04 1.80 1.72 2yrkA8 ARG 26 HG2 0.01 0.05 0.01 -0.04 1.67 1.70 2yrkA8 ARG 26 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.60 2yrkA8 ARG 26 HD2 0.01 -0.06 -0.17 -0.04 3.22 2.96 2yrkA8 ARG 26 HD3 0.01 0.01 -0.36 -0.04 3.22 2.83 2yrkA8 LEU 27 H 0.04 -0.15 0.01 -0.55 8.37 7.73 2yrkA8 LEU 27 HA 0.02 -0.02 0.32 -0.75 4.35 3.90 2yrkA8 LEU 27 HB2 0.06 -0.04 0.15 -0.04 1.64 1.77 2yrkA8 LEU 27 HB3 0.12 -0.03 0.01 -0.04 1.64 1.70 2yrkA8 LEU 27 HG -0.03 0.06 -0.10 -0.04 1.64 1.54 2yrkA8 LEU 27 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 2yrkA8 LEU 27 HD23 0.16 -0.02 -0.06 -0.04 0.89 0.94 2yrkA8 SER 28 H -0.05 0.07 0.16 -0.55 8.46 8.10 2yrkA8 SER 28 HA -0.06 0.31 0.83 -0.75 4.49 4.81 2yrkA8 SER 28 HB2 -0.04 -0.14 0.08 -0.04 3.95 3.81 2yrkA8 SER 28 HB3 -0.04 -0.08 0.10 -0.04 3.93 3.86 2yrkA8 ILE 29 H -0.17 0.27 0.11 -0.55 8.25 7.91 2yrkA8 ILE 29 HA -0.87 0.06 0.31 -0.75 4.18 2.92 2yrkA8 ILE 29 HB -0.06 0.07 0.11 -0.04 1.89 1.97 2yrkA8 ILE 29 HG12 -0.00 0.05 -0.02 -0.04 1.49 1.48 2yrkA8 ILE 29 HG13 -0.10 -0.02 -0.13 -0.04 1.21 0.93 2yrkA8 ILE 29 HG23 -0.03 0.02 0.00 -0.04 0.93 0.88 2yrkA8 ILE 29 HD13 0.07 0.01 0.03 -0.04 0.88 0.95 2yrkA8 ARG 30 H -0.06 0.06 -0.38 -0.55 8.46 7.53 2yrkA8 ARG 30 HA 0.09 0.11 0.37 -0.75 4.34 4.16 2yrkA8 ARG 30 HB2 0.03 -0.08 0.10 -0.04 1.90 1.90 2yrkA8 ARG 30 HB3 0.18 0.09 -0.03 -0.04 1.80 2.00 2yrkA8 ARG 30 HG2 0.14 0.04 -0.01 -0.04 1.67 1.80 2yrkA8 ARG 30 HG3 0.03 -0.03 0.02 -0.04 1.67 1.65 2yrkA8 ARG 30 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 2yrkA8 ARG 30 HD3 0.11 0.04 -0.02 -0.04 3.22 3.30 2yrkA8 ASP 31 H 0.01 0.07 -0.03 -0.55 8.40 7.91 2yrkA8 ASP 31 HA 0.05 0.08 0.28 -0.75 4.63 4.29 2yrkA8 ASP 31 HB2 -0.01 -0.10 0.13 -0.04 2.71 2.68 2yrkA8 ASP 31 HB3 0.02 0.04 0.00 -0.04 2.70 2.72 2yrkA8 HIS 32 H -0.05 0.32 -0.79 -0.55 8.41 7.35 2yrkA8 HIS 32 HA -0.02 0.02 0.42 -0.75 4.63 4.29 2yrkA8 HIS 32 HB2 -0.28 -0.05 -0.03 -0.04 3.26 2.87 2yrkA8 HIS 32 HB3 -0.43 0.15 0.15 -0.04 3.20 3.02 2yrkA8 HIS 32 HD2 0.07 0.02 -0.01 -0.04 6.97 7.00 2yrkA8 HIS 32 HE1 0.19 0.03 -0.06 -0.04 7.75 7.87 2yrkA8 ILE 33 H -0.25 0.57 0.21 -0.55 8.25 8.23 2yrkA8 ILE 33 HA -1.47 -0.05 0.35 -0.75 4.18 2.25 2yrkA8 ILE 33 HB -0.56 -0.03 0.10 -0.04 1.89 1.36 2yrkA8 ILE 33 HG12 -0.21 0.20 0.31 -0.04 1.49 1.75 2yrkA8 ILE 33 HG13 -0.78 0.02 -0.26 -0.04 1.21 0.16 2yrkA8 ILE 33 HG23 -0.45 0.04 0.11 -0.04 0.93 0.60 2yrkA8 ILE 33 HD13 -0.28 -0.04 -0.07 -0.04 0.88 0.45 2yrkA8 PHE 34 H -0.04 0.42 -1.05 -0.55 8.34 7.12 2yrkA8 PHE 34 HA -0.07 0.09 0.61 -0.75 4.62 4.49 2yrkA8 PHE 34 HB2 -0.08 0.05 -0.13 -0.04 3.15 2.95 2yrkA8 PHE 34 HB3 -0.05 -0.06 0.15 -0.04 3.06 3.06 2yrkA8 PHE 34 HD2 -0.06 -0.01 -0.18 -0.04 7.28 6.99 2yrkA8 PHE 34 HE2 -0.04 -0.03 -0.05 -0.04 7.38 7.22 2yrkA8 PHE 34 HZ -0.03 -0.00 -0.05 -0.04 7.32 7.20 2yrkA8 SER 35 H -0.10 0.34 -0.52 -0.55 8.46 7.63 2yrkA8 SER 35 HA 0.03 0.12 0.93 -0.75 4.49 4.81 2yrkA8 SER 35 HB2 -0.05 0.11 0.22 -0.04 3.95 4.18 2yrkA8 SER 35 HB3 0.01 -0.17 0.08 -0.04 3.93 3.81 2yrkA8 LYS 36 H 0.02 0.25 0.13 -0.55 8.42 8.26 2yrkA8 LYS 36 HA 0.01 0.07 0.36 -0.75 4.32 4.00 2yrkA8 LYS 36 HB2 0.01 0.06 0.18 -0.04 1.87 2.08 2yrkA8 LYS 36 HB3 0.01 -0.00 0.08 -0.04 1.79 1.83 2yrkA8 LYS 36 HG2 0.00 -0.05 0.02 -0.04 1.46 1.39 2yrkA8 LYS 36 HG3 0.01 0.05 0.05 -0.04 1.46 1.52 2yrkA8 LYS 36 HD2 0.01 0.04 -0.00 -0.04 1.69 1.69 2yrkA8 LYS 36 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2yrkA8 LYS 36 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 2yrkA8 LYS 36 HE3 0.01 -0.03 -0.17 -0.04 2.99 2.75 2yrkA8 GLN 37 H 0.01 0.09 -0.26 -0.55 8.47 7.76 2yrkA8 GLN 37 HA 0.02 0.04 0.34 -0.75 4.36 4.00 2yrkA8 GLN 37 HB2 0.04 -0.02 0.04 -0.04 2.15 2.17 2yrkA8 GLN 37 HB3 0.07 0.06 -0.03 -0.04 2.02 2.08 2yrkA8 GLN 37 HG2 0.03 -0.06 0.06 -0.04 2.40 2.39 2yrkA8 GLN 37 HG3 0.05 0.03 0.02 -0.04 2.39 2.45 2yrkA8 GLN 37 HE21 0.03 -0.00 0.01 -0.04 6.97 6.97 2yrkA8 GLN 37 HE22 0.03 0.03 0.01 -0.04 7.69 7.71 2yrkA8 HIS 38 H -0.02 0.38 -0.18 -0.55 8.41 8.05 2yrkA8 HIS 38 HA -0.07 0.02 0.53 -0.75 4.63 4.36 2yrkA8 HIS 38 HB2 -1.01 -0.09 -0.04 -0.04 3.26 2.08 2yrkA8 HIS 38 HB3 -0.40 0.25 0.05 -0.04 3.20 3.06 2yrkA8 HIS 38 HD2 -0.14 0.13 -0.32 -0.04 6.97 6.60 2yrkA8 HIS 38 HE1 0.09 -0.04 0.00 -0.04 7.75 7.76 2yrkA8 ILE 39 H 0.03 0.44 -0.09 -0.55 8.25 8.08 2yrkA8 ILE 39 HA 0.04 0.03 0.35 -0.75 4.18 3.85 2yrkA8 ILE 39 HB -0.00 0.02 0.18 -0.04 1.89 2.05 2yrkA8 ILE 39 HG12 0.01 0.14 -0.44 -0.04 1.49 1.16 2yrkA8 ILE 39 HG13 0.01 -0.08 -0.15 -0.04 1.21 0.94 2yrkA8 ILE 39 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2yrkA8 ILE 39 HD13 -0.02 0.10 0.00 -0.04 0.88 0.92 2yrkA8 SER 40 H -0.03 0.65 -0.10 -0.55 8.46 8.44 2yrkA8 SER 40 HA -0.03 0.01 0.34 -0.75 4.49 4.06 2yrkA8 SER 40 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 2yrkA8 SER 40 HB3 -0.03 0.10 0.12 -0.04 3.93 4.08 2yrkA8 LYS 41 H -0.09 0.32 -0.15 -0.55 8.42 7.95 2yrkA8 LYS 41 HA -0.06 -0.00 0.41 -0.75 4.32 3.92 2yrkA8 LYS 41 HB2 -0.09 0.05 0.18 -0.04 1.87 1.96 2yrkA8 LYS 41 HB3 -0.25 0.07 0.07 -0.04 1.79 1.63 2yrkA8 LYS 41 HG2 -0.06 0.02 -0.17 -0.04 1.46 1.21 2yrkA8 LYS 41 HG3 -0.07 -0.07 0.01 -0.04 1.46 1.28 2yrkA8 LYS 41 HD2 -0.04 -0.07 0.08 -0.04 1.69 1.63 2yrkA8 LYS 41 HD3 -0.02 0.02 0.08 -0.04 1.68 1.72 2yrkA8 LYS 41 HE2 -0.02 0.20 0.11 -0.04 2.99 3.24 2yrkA8 LYS 41 HE3 -0.03 -0.09 0.07 -0.04 2.99 2.90 2yrkA8 VAL 42 H -0.21 0.53 -0.22 -0.55 8.24 7.79 2yrkA8 VAL 42 HA -0.10 -0.03 0.41 -0.75 4.13 3.66 2yrkA8 VAL 42 HB -0.06 0.19 0.14 -0.04 2.12 2.35 2yrkA8 VAL 42 HG13 -0.01 -0.02 -0.01 -0.04 0.97 0.88 2yrkA8 VAL 42 HG23 -0.20 0.01 0.02 -0.04 0.95 0.74 2yrkA8 ARG 43 H -0.06 0.52 -0.27 -0.55 8.46 8.10 2yrkA8 ARG 43 HA -0.02 0.05 0.57 -0.75 4.34 4.19 2yrkA8 ARG 43 HB2 -0.03 0.16 0.17 -0.04 1.90 2.16 2yrkA8 ARG 43 HB3 -0.02 -0.09 0.06 -0.04 1.80 1.71 2yrkA8 ARG 43 HG2 -0.02 0.09 -0.06 -0.04 1.67 1.63 2yrkA8 ARG 43 HG3 -0.02 -0.07 -0.05 -0.04 1.67 1.49 2yrkA8 ARG 43 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 2yrkA8 ARG 43 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.10 2yrkA8 GLU 44 H -0.04 0.41 -0.10 -0.55 8.60 8.33 2yrkA8 GLU 44 HA -0.02 0.06 0.64 -0.75 4.29 4.21 2yrkA8 GLU 44 HB2 -0.03 0.02 0.20 -0.04 2.09 2.23 2yrkA8 GLU 44 HB3 -0.02 -0.01 0.00 -0.04 1.99 1.92 2yrkA8 GLU 44 HG2 -0.02 -0.04 -0.07 -0.04 2.34 2.17 2yrkA8 GLU 44 HG3 -0.03 0.14 -0.14 -0.04 2.34 2.27 2yrkA8 THR 45 H -0.04 0.69 0.20 -0.55 8.28 8.58 2yrkA8 THR 45 HA -0.02 -0.02 0.34 -0.75 4.39 3.94 2yrkA8 THR 45 HB -0.04 0.04 0.13 -0.04 4.32 4.41 2yrkA8 THR 45 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 2yrkA8 VAL 46 H -0.02 0.05 -0.68 -0.55 8.24 7.04 2yrkA8 VAL 46 HA -0.01 0.10 0.84 -0.75 4.13 4.30 2yrkA8 VAL 46 HB -0.01 -0.09 0.01 -0.04 2.12 1.99 2yrkA8 VAL 46 HG13 -0.01 0.06 -0.01 -0.04 0.97 0.96 2yrkA8 VAL 46 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 2yrkA8 GLY 47 H -0.02 0.05 -0.23 -0.55 8.43 7.69 2yrkA8 GLY 47 HA2 -0.01 0.10 0.55 -0.51 4.01 4.13 2yrkA8 GLY 47 HA3 -0.01 0.04 0.45 -0.51 4.01 3.98 2yrkA8 SER 48 H -0.01 0.15 0.06 -0.55 8.46 8.11 2yrkA8 SER 48 HA -0.01 0.22 0.86 -0.75 4.49 4.81 2yrkA8 SER 48 HB2 -0.01 0.03 -0.10 -0.04 3.95 3.83 2yrkA8 SER 48 HB3 -0.01 -0.04 0.20 -0.04 3.93 4.03 2yrkA8 GLN 49 H -0.00 0.26 -0.04 -0.55 8.47 8.14 2yrkA8 GLN 49 HA -0.00 0.09 0.67 -0.75 4.36 4.37 2yrkA8 GLN 49 HB2 -0.00 0.02 0.06 -0.04 2.15 2.19 2yrkA8 GLN 49 HB3 -0.00 0.01 0.15 -0.04 2.02 2.14 2yrkA8 GLN 49 HG2 -0.00 0.00 -0.03 -0.04 2.40 2.33 2yrkA8 GLN 49 HG3 -0.00 -0.02 -0.19 -0.04 2.39 2.14 2yrkA8 GLN 49 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 2yrkA8 GLN 49 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 2yrkA8 LEU 50 H -0.00 0.25 0.16 -0.55 8.37 8.23 2yrkA8 LEU 50 HA -0.00 0.15 0.87 -0.75 4.35 4.62 2yrkA8 LEU 50 HB2 -0.00 0.03 -0.07 -0.04 1.64 1.56 2yrkA8 LEU 50 HB3 -0.00 0.01 0.12 -0.04 1.64 1.73 2yrkA8 LEU 50 HG -0.00 -0.05 -0.31 -0.04 1.64 1.24 2yrkA8 LEU 50 HD13 -0.00 0.03 -0.20 -0.04 0.93 0.72 2yrkA8 LEU 50 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.79 2yrkA8 ASP 51 H -0.00 0.20 0.07 -0.55 8.40 8.12 2yrkA8 ASP 51 HA -0.00 0.04 0.41 -0.75 4.63 4.32 2yrkA8 ASP 51 HB2 -0.00 0.01 0.02 -0.04 2.71 2.70 2yrkA8 ASP 51 HB3 -0.00 0.02 0.09 -0.04 2.70 2.77 2yrkA8 ARG 52 H -0.00 0.26 0.32 -0.55 8.46 8.48 2yrkA8 ARG 52 HA -0.00 0.14 0.90 -0.75 4.34 4.63 2yrkA8 ARG 52 HB2 -0.00 0.01 -0.08 -0.04 1.90 1.78 2yrkA8 ARG 52 HB3 -0.00 0.07 0.04 -0.04 1.80 1.88 2yrkA8 ARG 52 HG2 -0.00 0.11 -0.50 -0.04 1.67 1.24 2yrkA8 ARG 52 HG3 -0.00 -0.08 -0.00 -0.04 1.67 1.54 2yrkA8 ARG 52 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.12 2yrkA8 ARG 52 HD3 -0.00 0.00 -0.05 -0.04 3.22 3.13 2yrkA8 GLU 53 H -0.00 0.13 0.09 -0.55 8.60 8.27 2yrkA8 GLU 53 HA -0.00 -0.00 0.34 -0.75 4.29 3.88 2yrkA8 GLU 53 HB2 -0.00 -0.03 0.15 -0.04 2.09 2.17 2yrkA8 GLU 53 HB3 -0.00 0.05 0.02 -0.04 1.99 2.02 2yrkA8 GLU 53 HG2 -0.00 -0.02 0.10 -0.04 2.34 2.38 2yrkA8 GLU 53 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 2yrkA8 LYS 54 H -0.00 0.03 0.27 -0.55 8.42 8.17 2yrkA8 LYS 54 HA -0.00 0.04 0.62 -0.75 4.32 4.23 2yrkA8 LYS 54 HB2 -0.00 0.00 0.09 -0.04 1.87 1.92 2yrkA8 LYS 54 HB3 -0.00 0.05 0.17 -0.04 1.79 1.97 2yrkA8 LYS 54 HG2 -0.00 -0.10 0.15 -0.04 1.46 1.47 2yrkA8 LYS 54 HG3 -0.00 0.12 -0.11 -0.04 1.46 1.43 2yrkA8 LYS 54 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2yrkA8 LYS 54 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 2yrkA8 LYS 54 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2yrkA8 LYS 54 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 2yrkA8 ASP 55 H -0.00 0.08 0.10 -0.55 8.40 8.04 2yrkA8 ASP 55 HA -0.00 0.15 0.29 -0.75 4.63 4.31 2yrkA8 ASP 55 HB2 -0.00 0.04 0.07 -0.04 2.71 2.77 2yrkA8 ASP 55 HB3 -0.00 -0.01 0.11 -0.04 2.70 2.76