============================================================================= 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 5 1.000 -15.016 4.478 2.021 -99.200 -91.000 PHE 6 1.000 -13.839 6.094 8.376 -99.200 -91.000 PHE 17 1.000 1.336 1.316 4.112 -99.200 -91.000 PHE 27 1.000 12.594 5.612 -6.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6oA1 LEU 1 HA 0.04 -0.04 0.16 -0.75 4.35 3.75 2k6oA1 LEU 1 HB2 0.03 0.05 0.04 -0.04 1.64 1.72 2k6oA1 LEU 1 HB3 0.05 -0.03 0.14 -0.04 1.64 1.75 2k6oA1 LEU 1 HG 0.03 -0.02 0.05 -0.04 1.64 1.65 2k6oA1 LEU 1 HD13 0.02 0.01 0.04 -0.04 0.93 0.95 2k6oA1 LEU 1 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 2k6oA1 LEU 2 H 0.03 0.30 0.14 -0.55 8.37 8.29 2k6oA1 LEU 2 HA -0.03 0.14 0.59 -0.75 4.35 4.29 2k6oA1 LEU 2 HB2 -0.02 0.09 0.16 -0.04 1.64 1.82 2k6oA1 LEU 2 HB3 0.07 0.00 0.09 -0.04 1.64 1.76 2k6oA1 LEU 2 HG -0.07 0.05 0.03 -0.04 1.64 1.60 2k6oA1 LEU 2 HD13 -0.36 -0.02 -0.03 -0.04 0.93 0.47 2k6oA1 LEU 2 HD23 -0.35 0.01 0.03 -0.04 0.89 0.55 2k6oA1 GLY 3 H 0.10 0.17 0.04 -0.55 8.43 8.19 2k6oA1 GLY 3 HA2 0.31 0.10 0.39 -0.51 4.01 4.30 2k6oA1 GLY 3 HA3 0.13 0.11 0.30 -0.51 4.01 4.03 2k6oA1 ASP 4 H 0.09 0.05 -0.59 -0.55 8.40 7.41 2k6oA1 ASP 4 HA 0.06 0.09 0.43 -0.75 4.63 4.46 2k6oA1 ASP 4 HB2 0.05 -0.04 0.03 -0.04 2.71 2.71 2k6oA1 ASP 4 HB3 0.06 0.20 -0.01 -0.04 2.70 2.91 2k6oA1 PHE 5 H 0.17 0.21 -0.41 -0.55 8.34 7.76 2k6oA1 PHE 5 HA -0.05 0.04 0.48 -0.75 4.62 4.34 2k6oA1 PHE 5 HB2 -0.12 0.13 0.22 -0.04 3.15 3.34 2k6oA1 PHE 5 HB3 -0.29 0.13 0.28 -0.04 3.06 3.14 2k6oA1 PHE 5 HD2 -0.30 0.03 -0.13 -0.04 7.28 6.84 2k6oA1 PHE 5 HE2 -0.11 0.02 -0.03 -0.04 7.38 7.21 2k6oA1 PHE 5 HZ -0.07 0.02 -0.01 -0.04 7.32 7.21 2k6oA1 PHE 6 H 0.19 0.63 -0.01 -0.55 8.34 8.60 2k6oA1 PHE 6 HA 0.14 0.02 0.37 -0.75 4.62 4.39 2k6oA1 PHE 6 HB2 0.07 0.13 0.17 -0.04 3.15 3.48 2k6oA1 PHE 6 HB3 0.04 0.01 -0.02 -0.04 3.06 3.05 2k6oA1 PHE 6 HD2 0.08 -0.02 -0.02 -0.04 7.28 7.27 2k6oA1 PHE 6 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.35 2k6oA1 PHE 6 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 2k6oA1 ARG 7 H 0.15 0.32 -0.40 -0.55 8.46 7.98 2k6oA1 ARG 7 HA 0.05 0.03 0.44 -0.75 4.34 4.10 2k6oA1 ARG 7 HB2 0.03 0.13 0.12 -0.04 1.90 2.15 2k6oA1 ARG 7 HB3 0.02 -0.03 0.04 -0.04 1.80 1.79 2k6oA1 ARG 7 HG2 0.09 0.01 0.08 -0.04 1.67 1.81 2k6oA1 ARG 7 HG3 0.05 -0.02 0.03 -0.04 1.67 1.70 2k6oA1 ARG 7 HD2 0.02 -0.02 0.04 -0.04 3.22 3.23 2k6oA1 ARG 7 HD3 0.03 -0.01 0.00 -0.04 3.22 3.20 2k6oA1 LYS 8 H -0.08 0.39 -0.24 -0.55 8.42 7.94 2k6oA1 LYS 8 HA -0.09 0.04 0.54 -0.75 4.32 4.06 2k6oA1 LYS 8 HB2 -0.12 0.05 0.15 -0.04 1.87 1.92 2k6oA1 LYS 8 HB3 -0.35 0.04 0.25 -0.04 1.79 1.69 2k6oA1 LYS 8 HG2 -0.23 -0.02 -0.16 -0.04 1.46 1.01 2k6oA1 LYS 8 HG3 -0.11 -0.04 0.06 -0.04 1.46 1.34 2k6oA1 LYS 8 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.54 2k6oA1 LYS 8 HD3 -0.07 0.00 0.01 -0.04 1.68 1.58 2k6oA1 LYS 8 HE2 -0.12 0.03 0.00 -0.04 2.99 2.86 2k6oA1 LYS 8 HE3 -0.24 -0.01 -0.00 -0.04 2.99 2.70 2k6oA1 SER 9 H -0.40 1.05 0.15 -0.55 8.46 8.71 2k6oA1 SER 9 HA -0.24 0.00 0.42 -0.75 4.49 3.92 2k6oA1 SER 9 HB2 -0.79 -0.01 0.07 -0.04 3.95 3.18 2k6oA1 SER 9 HB3 -0.13 0.05 0.07 -0.04 3.93 3.88 2k6oA1 LYS 10 H -0.03 0.49 -0.38 -0.55 8.42 7.95 2k6oA1 LYS 10 HA 0.01 -0.02 0.38 -0.75 4.32 3.94 2k6oA1 LYS 10 HB2 0.04 0.10 0.16 -0.04 1.87 2.13 2k6oA1 LYS 10 HB3 0.00 0.18 0.19 -0.04 1.79 2.12 2k6oA1 LYS 10 HG2 -0.01 -0.01 -0.24 -0.04 1.46 1.16 2k6oA1 LYS 10 HG3 -0.01 -0.06 -0.00 -0.04 1.46 1.34 2k6oA1 LYS 10 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 2k6oA1 LYS 10 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 2k6oA1 LYS 10 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 2k6oA1 LYS 10 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2k6oA1 GLU 11 H -0.03 0.42 -0.13 -0.55 8.60 8.31 2k6oA1 GLU 11 HA -0.01 0.02 0.52 -0.75 4.29 4.06 2k6oA1 GLU 11 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 2k6oA1 GLU 11 HB3 -0.02 0.05 0.14 -0.04 1.99 2.13 2k6oA1 GLU 11 HG2 -0.05 0.28 0.15 -0.04 2.34 2.68 2k6oA1 GLU 11 HG3 -0.03 -0.06 -0.24 -0.04 2.34 1.97 2k6oA1 LYS 12 H -0.05 0.39 -0.31 -0.55 8.42 7.89 2k6oA1 LYS 12 HA -0.02 0.01 0.39 -0.75 4.32 3.94 2k6oA1 LYS 12 HB2 -0.07 0.18 0.20 -0.04 1.87 2.14 2k6oA1 LYS 12 HB3 -0.03 -0.07 0.05 -0.04 1.79 1.70 2k6oA1 LYS 12 HG2 -0.06 -0.05 0.05 -0.04 1.46 1.36 2k6oA1 LYS 12 HG3 -0.13 0.11 -0.08 -0.04 1.46 1.31 2k6oA1 LYS 12 HD2 -0.08 -0.01 -0.02 -0.04 1.69 1.53 2k6oA1 LYS 12 HD3 -0.07 -0.02 0.00 -0.04 1.68 1.56 2k6oA1 LYS 12 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2k6oA1 LYS 12 HE3 -0.02 -0.03 0.07 -0.04 2.99 2.97 2k6oA1 ILE 13 H -0.01 0.50 -0.36 -0.55 8.25 7.83 2k6oA1 ILE 13 HA 0.07 0.02 0.56 -0.75 4.18 4.08 2k6oA1 ILE 13 HB 0.02 -0.05 0.09 -0.04 1.89 1.91 2k6oA1 ILE 13 HG12 -0.04 0.21 0.23 -0.04 1.49 1.85 2k6oA1 ILE 13 HG13 -0.09 -0.08 -0.26 -0.04 1.21 0.74 2k6oA1 ILE 13 HG23 -0.00 0.05 0.11 -0.04 0.93 1.05 2k6oA1 ILE 13 HD13 -0.16 -0.01 0.03 -0.04 0.88 0.70 2k6oA1 GLY 14 H 0.00 0.37 0.01 -0.55 8.43 8.27 2k6oA1 GLY 14 HA2 0.08 -0.01 0.35 -0.51 4.01 3.92 2k6oA1 GLY 14 HA3 0.02 0.09 0.34 -0.51 4.01 3.96 2k6oA1 LYS 15 H 0.03 0.36 -0.63 -0.55 8.42 7.64 2k6oA1 LYS 15 HA 0.03 0.06 0.54 -0.75 4.32 4.20 2k6oA1 LYS 15 HB2 0.01 0.03 0.08 -0.04 1.87 1.94 2k6oA1 LYS 15 HB3 0.02 0.13 0.15 -0.04 1.79 2.04 2k6oA1 LYS 15 HG2 0.01 -0.04 0.03 -0.04 1.46 1.43 2k6oA1 LYS 15 HG3 0.01 -0.01 0.02 -0.04 1.46 1.43 2k6oA1 LYS 15 HD2 0.01 0.03 -0.17 -0.04 1.69 1.52 2k6oA1 LYS 15 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 2k6oA1 LYS 15 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 2k6oA1 LYS 15 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 2k6oA1 GLU 16 H 0.05 0.45 0.12 -0.55 8.60 8.67 2k6oA1 GLU 16 HA 0.02 0.07 0.63 -0.75 4.29 4.25 2k6oA1 GLU 16 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 2k6oA1 GLU 16 HB3 0.03 0.06 0.17 -0.04 1.99 2.22 2k6oA1 GLU 16 HG2 0.11 0.04 0.32 -0.04 2.34 2.77 2k6oA1 GLU 16 HG3 0.09 -0.05 -0.16 -0.04 2.34 2.17 2k6oA1 PHE 17 H 0.19 1.26 0.19 -0.55 8.34 9.42 2k6oA1 PHE 17 HA -0.00 -0.01 0.40 -0.75 4.62 4.25 2k6oA1 PHE 17 HB2 0.00 -0.01 -0.04 -0.04 3.15 3.06 2k6oA1 PHE 17 HB3 0.00 0.02 -0.10 -0.04 3.06 2.94 2k6oA1 PHE 17 HD2 0.00 0.02 -0.08 -0.04 7.28 7.17 2k6oA1 PHE 17 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 2k6oA1 PHE 17 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 2k6oA1 LYS 18 H 0.13 0.36 -0.48 -0.55 8.42 7.88 2k6oA1 LYS 18 HA 0.05 0.02 0.44 -0.75 4.32 4.07 2k6oA1 LYS 18 HB2 0.08 0.23 0.21 -0.04 1.87 2.34 2k6oA1 LYS 18 HB3 0.04 0.09 0.15 -0.04 1.79 2.02 2k6oA1 LYS 18 HG2 0.03 0.00 0.00 -0.04 1.46 1.45 2k6oA1 LYS 18 HG3 0.02 -0.07 -0.05 -0.04 1.46 1.32 2k6oA1 LYS 18 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 2k6oA1 LYS 18 HD3 0.08 -0.03 0.05 -0.04 1.68 1.74 2k6oA1 LYS 18 HE2 0.04 0.09 0.05 -0.04 2.99 3.13 2k6oA1 LYS 18 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 2k6oA1 ARG 19 H 0.01 0.37 -0.14 -0.55 8.46 8.14 2k6oA1 ARG 19 HA -0.02 0.03 0.43 -0.75 4.34 4.02 2k6oA1 ARG 19 HB2 -0.01 0.09 0.19 -0.04 1.90 2.13 2k6oA1 ARG 19 HB3 -0.02 -0.05 0.08 -0.04 1.80 1.78 2k6oA1 ARG 19 HG2 -0.00 -0.05 0.07 -0.04 1.67 1.65 2k6oA1 ARG 19 HG3 0.01 0.32 0.21 -0.04 1.67 2.16 2k6oA1 ARG 19 HD2 0.00 -0.00 0.03 -0.04 3.22 3.21 2k6oA1 ARG 19 HD3 -0.00 -0.02 0.04 -0.04 3.22 3.20 2k6oA1 ILE 20 H -0.09 0.56 -0.33 -0.55 8.25 7.84 2k6oA1 ILE 20 HA -0.10 0.01 0.49 -0.75 4.18 3.83 2k6oA1 ILE 20 HB -0.30 0.10 0.22 -0.04 1.89 1.87 2k6oA1 ILE 20 HG12 -0.08 -0.05 0.02 -0.04 1.49 1.34 2k6oA1 ILE 20 HG13 -0.06 0.13 0.03 -0.04 1.21 1.27 2k6oA1 ILE 20 HG23 -0.23 -0.02 -0.10 -0.04 0.93 0.54 2k6oA1 ILE 20 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.67 2k6oA1 VAL 21 H -0.30 0.75 0.05 -0.55 8.24 8.19 2k6oA1 VAL 21 HA -0.18 -0.02 0.39 -0.75 4.13 3.56 2k6oA1 VAL 21 HB -0.11 0.12 0.18 -0.04 2.12 2.27 2k6oA1 VAL 21 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.83 2k6oA1 VAL 21 HG23 -0.45 0.01 0.08 -0.04 0.95 0.55 2k6oA1 GLN 22 H -0.07 0.46 -0.42 -0.55 8.47 7.89 2k6oA1 GLN 22 HA -0.02 0.03 0.47 -0.75 4.36 4.08 2k6oA1 GLN 22 HB2 -0.02 0.09 0.11 -0.04 2.15 2.29 2k6oA1 GLN 22 HB3 -0.02 0.09 0.11 -0.04 2.02 2.15 2k6oA1 GLN 22 HG2 -0.00 -0.02 -0.01 -0.04 2.40 2.33 2k6oA1 GLN 22 HG3 -0.00 -0.02 -0.03 -0.04 2.39 2.29 2k6oA1 GLN 22 HE21 0.00 0.00 -0.01 -0.04 6.97 6.93 2k6oA1 GLN 22 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 2k6oA1 ARG 23 H -0.04 0.53 -0.08 -0.55 8.46 8.31 2k6oA1 ARG 23 HA 0.00 0.03 0.50 -0.75 4.34 4.11 2k6oA1 ARG 23 HB2 -0.03 0.10 0.19 -0.04 1.90 2.13 2k6oA1 ARG 23 HB3 -0.05 0.02 0.23 -0.04 1.80 1.96 2k6oA1 ARG 23 HG2 -0.01 -0.05 -0.14 -0.04 1.67 1.44 2k6oA1 ARG 23 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 2k6oA1 ARG 23 HD2 -0.03 0.01 0.01 -0.04 3.22 3.18 2k6oA1 ARG 23 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.10 2k6oA1 ILE 24 H -0.05 0.91 0.07 -0.55 8.25 8.63 2k6oA1 ILE 24 HA 0.03 -0.01 0.41 -0.75 4.18 3.85 2k6oA1 ILE 24 HB -0.07 0.14 0.11 -0.04 1.89 2.03 2k6oA1 ILE 24 HG12 -0.09 -0.02 -0.02 -0.04 1.49 1.32 2k6oA1 ILE 24 HG13 -0.08 -0.03 0.04 -0.04 1.21 1.10 2k6oA1 ILE 24 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 2k6oA1 ILE 24 HD13 -0.11 0.06 0.03 -0.04 0.88 0.82 2k6oA1 LYS 25 H -0.00 0.43 -0.45 -0.55 8.42 7.84 2k6oA1 LYS 25 HA 0.02 -0.03 0.37 -0.75 4.32 3.93 2k6oA1 LYS 25 HB2 -0.00 0.02 0.15 -0.04 1.87 2.00 2k6oA1 LYS 25 HB3 0.00 0.27 0.17 -0.04 1.79 2.19 2k6oA1 LYS 25 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 2k6oA1 LYS 25 HG3 0.00 -0.05 0.02 -0.04 1.46 1.40 2k6oA1 LYS 25 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 2k6oA1 LYS 25 HD3 0.01 0.05 -0.47 -0.04 1.68 1.22 2k6oA1 LYS 25 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 2k6oA1 LYS 25 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.90 2k6oA1 ASP 26 H 0.04 0.41 -0.39 -0.55 8.40 7.90 2k6oA1 ASP 26 HA 0.02 0.03 0.51 -0.75 4.63 4.44 2k6oA1 ASP 26 HB2 0.02 0.04 0.16 -0.04 2.71 2.89 2k6oA1 ASP 26 HB3 0.06 0.11 0.13 -0.04 2.70 2.95 2k6oA1 PHE 27 H 0.17 0.39 -0.11 -0.55 8.34 8.24 2k6oA1 PHE 27 HA -0.01 0.02 0.36 -0.75 4.62 4.24 2k6oA1 PHE 27 HB2 -0.02 -0.01 0.13 -0.04 3.15 3.21 2k6oA1 PHE 27 HB3 -0.02 0.13 0.21 -0.04 3.06 3.34 2k6oA1 PHE 27 HD2 -0.01 -0.00 -0.05 -0.04 7.28 7.18 2k6oA1 PHE 27 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.28 2k6oA1 PHE 27 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.23 2k6oA1 LEU 28 H 0.11 0.50 -0.10 -0.55 8.37 8.34 2k6oA1 LEU 28 HA -0.14 -0.01 0.35 -0.75 4.35 3.79 2k6oA1 LEU 28 HB2 0.01 0.18 0.09 -0.04 1.64 1.88 2k6oA1 LEU 28 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 2k6oA1 LEU 28 HG 0.05 -0.04 0.04 -0.04 1.64 1.65 2k6oA1 LEU 28 HD13 0.14 -0.02 0.01 -0.04 0.93 1.01 2k6oA1 LEU 28 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 2k6oA1 ARG 29 H -0.04 0.26 -0.67 -0.55 8.46 7.45 2k6oA1 ARG 29 HA -0.05 -0.00 0.49 -0.75 4.34 4.02 2k6oA1 ARG 29 HB2 -0.02 0.03 0.18 -0.04 1.90 2.05 2k6oA1 ARG 29 HB3 -0.03 0.11 0.13 -0.04 1.80 1.98 2k6oA1 ARG 29 HG2 -0.03 0.01 -0.00 -0.04 1.67 1.61 2k6oA1 ARG 29 HG3 -0.02 -0.06 0.07 -0.04 1.67 1.63 2k6oA1 ARG 29 HD2 -0.01 0.01 0.04 -0.04 3.22 3.22 2k6oA1 ARG 29 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2k6oA1 ASN 30 H -0.12 0.46 -0.01 -0.55 8.53 8.32 2k6oA1 ASN 30 HA -0.08 0.12 0.59 -0.75 4.76 4.63 2k6oA1 ASN 30 HB2 -0.11 0.02 0.07 -0.04 2.88 2.82 2k6oA1 ASN 30 HB3 -0.07 -0.06 0.14 -0.04 2.79 2.77 2k6oA1 ASN 30 HD21 -0.02 0.50 0.10 -0.04 7.03 7.57 2k6oA1 ASN 30 HD22 -0.00 -0.11 -0.01 -0.04 7.74 7.58 2k6oA1 LEU 31 H -0.25 0.12 -0.75 -0.55 8.37 6.95 2k6oA1 LEU 31 HA -0.36 0.04 0.57 -0.75 4.35 3.84 2k6oA1 LEU 31 HB2 -0.61 0.09 -0.03 -0.04 1.64 1.05 2k6oA1 LEU 31 HB3 -0.22 -0.01 0.14 -0.04 1.64 1.52 2k6oA1 LEU 31 HG -0.17 -0.02 -0.10 -0.04 1.64 1.31 2k6oA1 LEU 31 HD13 -0.70 -0.01 -0.05 -0.04 0.93 0.13 2k6oA1 LEU 31 HD23 -0.06 -0.03 -0.05 -0.04 0.89 0.71 2k6oA1 VAL 32 H -0.12 0.30 0.02 -0.55 8.24 7.89 2k6oA1 VAL 32 HA -0.06 0.02 0.41 -0.75 4.13 3.74 2k6oA1 VAL 32 HB -0.04 0.01 -0.03 -0.04 2.12 2.02 2k6oA1 VAL 32 HG13 -0.05 0.05 0.09 -0.04 0.97 1.01 2k6oA1 VAL 32 HG23 -0.05 -0.00 -0.18 -0.04 0.95 0.68 2k6oA1 PRO 33 HA -0.04 0.14 0.41 -0.51 4.44 4.45 2k6oA1 PRO 33 HB2 -0.02 -0.02 0.00 -0.04 2.28 2.20 2k6oA1 PRO 33 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 2k6oA1 PRO 33 HG2 -0.02 0.00 0.11 -0.04 2.03 2.08 2k6oA1 PRO 33 HG3 -0.02 0.02 0.10 -0.04 2.03 2.08 2k6oA1 PRO 33 HD2 -0.03 0.05 0.23 -0.04 3.68 3.89 2k6oA1 PRO 33 HD3 -0.04 0.23 0.25 -0.04 3.65 4.05 2k6oA1 ARG 34 H -0.03 0.15 -0.12 -0.55 8.46 7.91 2k6oA1 ARG 34 HA -0.02 0.11 0.76 -0.75 4.34 4.43 2k6oA1 ARG 34 HB2 -0.02 -0.06 0.07 -0.04 1.90 1.86 2k6oA1 ARG 34 HB3 -0.01 0.06 -0.02 -0.04 1.80 1.79 2k6oA1 ARG 34 HG2 -0.01 0.00 -0.01 -0.04 1.67 1.61 2k6oA1 ARG 34 HG3 -0.02 0.08 -0.62 -0.04 1.67 1.07 2k6oA1 ARG 34 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 2k6oA1 ARG 34 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2k6oA1 THR 35 H -0.02 0.12 0.00 -0.55 8.28 7.84 2k6oA1 THR 35 HA -0.02 0.09 0.41 -0.75 4.39 4.12 2k6oA1 THR 35 HB -0.02 -0.02 0.16 -0.04 4.32 4.40 2k6oA1 THR 35 HG23 -0.02 0.03 0.03 -0.04 1.22 1.22 2k6oA1 GLU 36 H -0.01 0.09 0.13 -0.55 8.60 8.26 2k6oA1 GLU 36 HA -0.01 0.07 0.48 -0.75 4.29 4.08 2k6oA1 GLU 36 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.17 2k6oA1 GLU 36 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.98 2k6oA1 GLU 36 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 2k6oA1 GLU 36 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 2k6oA1 SER 37 H -0.01 0.13 0.09 -0.55 8.46 8.13 2k6oA1 SER 37 HA -0.01 0.15 0.23 -0.75 4.49 4.11 2k6oA1 SER 37 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.97 2k6oA1 SER 37 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96