============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 5 1.000 49.586 -38.910-103.302 -99.200 -91.000 HIS 16 0.900 49.092 -30.860-108.970 -99.200 -91.000 PHE 18 1.000 41.846 -28.270-120.186 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbe21 MET 1 HA 0.00 -0.04 0.15 -0.75 4.52 3.87 2qbe21 MET 1 HB2 0.00 0.00 0.07 -0.04 2.15 2.18 2qbe21 MET 1 HB3 0.01 -0.11 0.18 -0.04 2.03 2.06 2qbe21 MET 1 HG2 0.00 -0.02 0.03 -0.04 2.63 2.60 2qbe21 MET 1 HG3 0.00 0.00 0.01 -0.04 2.56 2.53 2qbe21 MET 1 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 2qbe21 LYS 2 H 0.01 0.09 0.09 -0.55 8.42 8.05 2qbe21 LYS 2 HA 0.01 0.09 0.82 -0.75 4.32 4.48 2qbe21 LYS 2 HB2 0.00 -0.05 0.05 -0.04 1.87 1.83 2qbe21 LYS 2 HB3 0.01 -0.04 0.13 -0.04 1.79 1.85 2qbe21 LYS 2 HG2 0.01 0.24 -0.18 -0.04 1.46 1.50 2qbe21 LYS 2 HG3 0.00 -0.09 -0.00 -0.04 1.46 1.33 2qbe21 LYS 2 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 2qbe21 LYS 2 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 2qbe21 LYS 2 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 2qbe21 LYS 2 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 2qbe21 ARG 3 H 0.01 0.08 0.13 -0.55 8.46 8.13 2qbe21 ARG 3 HA 0.03 0.11 0.43 -0.75 4.34 4.16 2qbe21 ARG 3 HB2 0.03 0.07 0.08 -0.04 1.90 2.04 2qbe21 ARG 3 HB3 0.07 -0.23 0.16 -0.04 1.80 1.76 2qbe21 ARG 3 HG2 0.02 0.09 0.01 -0.04 1.67 1.75 2qbe21 ARG 3 HG3 0.03 0.01 0.05 -0.04 1.67 1.72 2qbe21 ARG 3 HD2 0.03 0.03 0.01 -0.04 3.22 3.24 2qbe21 ARG 3 HD3 0.05 -0.08 0.06 -0.04 3.22 3.21 2qbe21 THR 4 H 0.07 0.04 0.15 -0.55 8.28 7.98 2qbe21 THR 4 HA 0.05 0.23 0.69 -0.75 4.39 4.61 2qbe21 THR 4 HB 0.05 0.02 0.04 -0.04 4.32 4.39 2qbe21 THR 4 HG23 0.03 0.01 -0.00 -0.04 1.22 1.22 2qbe21 PHE 5 H 0.20 -0.01 0.05 -0.55 8.34 8.02 2qbe21 PHE 5 HA 0.00 0.08 0.49 -0.75 4.62 4.43 2qbe21 PHE 5 HB2 -0.00 -0.01 0.09 -0.04 3.15 3.18 2qbe21 PHE 5 HB3 -0.00 -0.01 0.15 -0.04 3.06 3.16 2qbe21 PHE 5 HD2 -0.00 0.01 -0.04 -0.04 7.28 7.21 2qbe21 PHE 5 HE2 -0.01 0.00 -0.10 -0.04 7.38 7.23 2qbe21 PHE 5 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.16 2qbe21 GLN 6 H 0.14 0.23 0.10 -0.55 8.47 8.39 2qbe21 GLN 6 HA -0.18 0.18 0.84 -0.75 4.36 4.45 2qbe21 GLN 6 HB2 0.01 -0.02 0.14 -0.04 2.15 2.23 2qbe21 GLN 6 HB3 -0.04 0.01 0.01 -0.04 2.02 1.96 2qbe21 GLN 6 HG2 0.02 0.14 -0.40 -0.04 2.40 2.12 2qbe21 GLN 6 HG3 -0.00 -0.03 -0.09 -0.04 2.39 2.23 2qbe21 GLN 6 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.83 2qbe21 GLN 6 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.56 2qbe21 PRO 7 HA -0.23 -0.03 0.34 -0.51 4.44 4.00 2qbe21 PRO 7 HB2 -0.15 -0.03 -0.04 -0.04 2.28 2.02 2qbe21 PRO 7 HB3 -0.38 0.03 0.05 -0.04 2.02 1.69 2qbe21 PRO 7 HG2 -0.16 0.03 0.05 -0.04 2.03 1.91 2qbe21 PRO 7 HG3 -0.22 0.06 0.04 -0.04 2.03 1.87 2qbe21 PRO 7 HD2 -0.26 0.15 0.21 -0.04 3.68 3.74 2qbe21 PRO 7 HD3 -0.69 0.16 -0.01 -0.04 3.65 3.06 2qbe21 SER 8 H -0.01 0.11 -0.03 -0.55 8.46 7.98 2qbe21 SER 8 HA -0.01 0.07 0.47 -0.75 4.49 4.27 2qbe21 SER 8 HB2 -0.01 0.28 0.12 -0.04 3.95 4.30 2qbe21 SER 8 HB3 0.02 0.09 -0.03 -0.04 3.93 3.97 2qbe21 VAL 9 H 0.01 0.24 0.11 -0.55 8.24 8.05 2qbe21 VAL 9 HA 0.04 0.07 0.38 -0.75 4.13 3.86 2qbe21 VAL 9 HB 0.02 0.05 0.14 -0.04 2.12 2.28 2qbe21 VAL 9 HG13 0.01 0.02 0.01 -0.04 0.97 0.97 2qbe21 VAL 9 HG23 0.03 0.02 -0.00 -0.04 0.95 0.95 2qbe21 LEU 10 H 0.02 0.07 -0.27 -0.55 8.37 7.64 2qbe21 LEU 10 HA 0.02 0.07 0.40 -0.75 4.35 4.09 2qbe21 LEU 10 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 2qbe21 LEU 10 HB3 0.02 -0.01 0.05 -0.04 1.64 1.66 2qbe21 LEU 10 HG 0.01 0.03 -0.01 -0.04 1.64 1.63 2qbe21 LEU 10 HD13 0.01 0.02 -0.23 -0.04 0.93 0.69 2qbe21 LEU 10 HD23 0.01 -0.01 0.04 -0.04 0.89 0.90 2qbe21 LYS 11 H 0.03 0.09 -0.11 -0.55 8.42 7.87 2qbe21 LYS 11 HA 0.03 0.08 0.32 -0.75 4.32 4.00 2qbe21 LYS 11 HB2 0.06 0.06 0.05 -0.04 1.87 2.00 2qbe21 LYS 11 HB3 0.05 0.04 -0.03 -0.04 1.79 1.81 2qbe21 LYS 11 HG2 0.02 0.03 0.00 -0.04 1.46 1.47 2qbe21 LYS 11 HG3 0.02 -0.12 0.04 -0.04 1.46 1.35 2qbe21 LYS 11 HD2 0.02 -0.00 0.01 -0.04 1.69 1.67 2qbe21 LYS 11 HD3 0.04 0.05 -0.01 -0.04 1.68 1.72 2qbe21 LYS 11 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 2qbe21 LYS 11 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 2qbe21 ARG 12 H 0.08 0.48 -0.23 -0.55 8.46 8.24 2qbe21 ARG 12 HA 0.26 0.05 0.29 -0.75 4.34 4.18 2qbe21 ARG 12 HB2 0.12 -0.02 -0.01 -0.04 1.90 1.94 2qbe21 ARG 12 HB3 0.09 0.02 0.14 -0.04 1.80 2.01 2qbe21 ARG 12 HG2 0.11 0.02 -0.19 -0.04 1.67 1.57 2qbe21 ARG 12 HG3 0.13 0.00 -0.06 -0.04 1.67 1.70 2qbe21 ARG 12 HD2 0.13 -0.04 -0.07 -0.04 3.22 3.21 2qbe21 ARG 12 HD3 0.08 -0.02 -0.04 -0.04 3.22 3.20 2qbe21 ASN 13 H 0.07 0.50 0.01 -0.55 8.53 8.56 2qbe21 ASN 13 HA 0.08 0.01 0.38 -0.75 4.76 4.49 2qbe21 ASN 13 HB2 0.04 0.12 0.20 -0.04 2.88 3.19 2qbe21 ASN 13 HB3 0.05 -0.08 0.05 -0.04 2.79 2.77 2qbe21 ASN 13 HD21 0.04 -0.07 0.05 -0.04 7.03 7.01 2qbe21 ASN 13 HD22 0.03 -0.02 0.03 -0.04 7.74 7.74 2qbe21 ARG 14 H 0.03 0.49 -0.14 -0.55 8.46 8.28 2qbe21 ARG 14 HA 0.00 -0.02 0.46 -0.75 4.34 4.03 2qbe21 ARG 14 HB2 -0.01 -0.02 0.18 -0.04 1.90 2.02 2qbe21 ARG 14 HB3 0.01 -0.06 0.10 -0.04 1.80 1.81 2qbe21 ARG 14 HG2 0.02 0.48 0.11 -0.04 1.67 2.24 2qbe21 ARG 14 HG3 -0.00 0.09 -0.07 -0.04 1.67 1.65 2qbe21 ARG 14 HD2 0.01 -0.07 -0.09 -0.04 3.22 3.03 2qbe21 ARG 14 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.18 2qbe21 SER 15 H -0.03 0.05 -0.71 -0.55 8.46 7.21 2qbe21 SER 15 HA -0.18 0.08 0.69 -0.75 4.49 4.31 2qbe21 SER 15 HB2 -0.12 0.32 0.07 -0.04 3.95 4.17 2qbe21 SER 15 HB3 -0.69 -0.11 -0.01 -0.04 3.93 3.07 2qbe21 HIS 16 H 0.01 0.27 0.29 -0.55 8.41 8.44 2qbe21 HIS 16 HA 0.01 0.16 0.74 -0.75 4.63 4.79 2qbe21 HIS 16 HB2 0.02 -0.04 -0.04 -0.04 3.26 3.17 2qbe21 HIS 16 HB3 0.01 -0.05 0.14 -0.04 3.20 3.26 2qbe21 HIS 16 HD2 -0.00 -0.01 -0.01 -0.04 6.97 6.90 2qbe21 HIS 16 HE1 0.03 -0.02 -0.10 -0.04 7.75 7.62 2qbe21 GLY 17 H 0.04 0.34 0.33 -0.55 8.43 8.60 2qbe21 GLY 17 HA2 0.11 0.19 0.44 -0.51 4.01 4.23 2qbe21 GLY 17 HA3 0.08 0.06 0.47 -0.51 4.01 4.10 2qbe21 PHE 18 H 0.21 0.23 0.20 -0.55 8.34 8.43 2qbe21 PHE 18 HA 0.01 0.18 0.57 -0.75 4.62 4.63 2qbe21 PHE 18 HB2 0.01 0.11 0.17 -0.04 3.15 3.40 2qbe21 PHE 18 HB3 0.01 -0.04 0.18 -0.04 3.06 3.17 2qbe21 PHE 18 HD2 0.01 -0.02 -0.08 -0.04 7.28 7.15 2qbe21 PHE 18 HE2 0.01 0.02 -0.04 -0.04 7.38 7.32 2qbe21 PHE 18 HZ 0.00 0.03 -0.03 -0.04 7.32 7.29 2qbe21 ARG 19 H 0.19 0.16 0.07 -0.55 8.46 8.33 2qbe21 ARG 19 HA 0.02 0.12 0.38 -0.75 4.34 4.10 2qbe21 ARG 19 HB2 0.06 -0.00 0.00 -0.04 1.90 1.92 2qbe21 ARG 19 HB3 0.04 0.07 0.08 -0.04 1.80 1.95 2qbe21 ARG 19 HG2 0.19 0.02 0.03 -0.04 1.67 1.86 2qbe21 ARG 19 HG3 0.14 -0.03 0.07 -0.04 1.67 1.80 2qbe21 ARG 19 HD2 0.07 0.01 0.01 -0.04 3.22 3.27 2qbe21 ARG 19 HD3 0.05 0.01 0.01 -0.04 3.22 3.25 2qbe21 ALA 20 H 0.00 -0.02 -1.03 -0.55 8.40 6.80 2qbe21 ALA 20 HA -0.03 0.17 0.64 -0.75 4.34 4.37 2qbe21 ALA 20 HB3 -0.02 0.04 -0.12 -0.04 1.41 1.27 2qbe21 ARG 21 H -0.09 0.31 -0.10 -0.55 8.46 8.03 2qbe21 ARG 21 HA -0.07 0.01 0.46 -0.75 4.34 3.98 2qbe21 ARG 21 HB2 -0.06 0.34 0.17 -0.04 1.90 2.30 2qbe21 ARG 21 HB3 -0.23 -0.02 0.05 -0.04 1.80 1.55 2qbe21 ARG 21 HG2 -0.07 0.12 0.09 -0.04 1.67 1.77 2qbe21 ARG 21 HG3 -0.05 -0.16 0.17 -0.04 1.67 1.59 2qbe21 ARG 21 HD2 0.02 0.12 -0.05 -0.04 3.22 3.26 2qbe21 ARG 21 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.15 2qbe21 MET 22 H -0.25 0.52 -0.16 -0.55 8.47 8.03 2qbe21 MET 22 HA -0.21 0.05 0.34 -0.75 4.52 3.95 2qbe21 MET 22 HB2 -0.23 -0.01 0.02 -0.04 2.15 1.89 2qbe21 MET 22 HB3 -0.14 -0.00 -0.07 -0.04 2.03 1.78 2qbe21 MET 22 HG2 -1.11 0.01 -0.04 -0.04 2.63 1.46 2qbe21 MET 22 HG3 -0.36 -0.06 -0.06 -0.04 2.56 2.04 2qbe21 MET 22 HE3 -0.06 -0.01 -0.02 -0.04 2.10 1.96 2qbe21 ALA 23 H -0.09 0.04 -0.83 -0.55 8.40 6.97 2qbe21 ALA 23 HA -0.04 0.00 0.31 -0.75 4.34 3.85 2qbe21 ALA 23 HB3 -0.04 0.07 0.10 -0.04 1.41 1.50 2qbe21 THR 24 H -0.06 0.19 -0.22 -0.55 8.28 7.65 2qbe21 THR 24 HA -0.03 0.20 0.73 -0.75 4.39 4.53 2qbe21 THR 24 HB -0.03 -0.08 0.17 -0.04 4.32 4.34 2qbe21 THR 24 HG23 -0.03 0.07 0.00 -0.04 1.22 1.21 2qbe21 LYS 25 H -0.02 0.15 0.20 -0.55 8.42 8.19 2qbe21 LYS 25 HA -0.03 0.24 0.61 -0.75 4.32 4.38 2qbe21 LYS 25 HB2 -0.02 0.08 0.11 -0.04 1.87 2.00 2qbe21 LYS 25 HB3 -0.02 0.00 0.17 -0.04 1.79 1.90 2qbe21 LYS 25 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.39 2qbe21 LYS 25 HG3 -0.02 -0.01 -0.65 -0.04 1.46 0.74 2qbe21 LYS 25 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 2qbe21 LYS 25 HD3 -0.01 0.00 0.05 -0.04 1.68 1.67 2qbe21 LYS 25 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 2qbe21 LYS 25 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 2qbe21 ASN 26 H -0.02 0.09 0.03 -0.55 8.53 8.07 2qbe21 ASN 26 HA -0.02 0.16 0.66 -0.75 4.76 4.81 2qbe21 ASN 26 HB2 -0.02 -0.00 0.10 -0.04 2.88 2.92 2qbe21 ASN 26 HB3 -0.01 0.06 0.04 -0.04 2.79 2.84 2qbe21 ASN 26 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 2qbe21 ASN 26 HD22 -0.01 -0.02 0.09 -0.04 7.74 7.76 2qbe21 GLY 27 H -0.04 0.09 -0.36 -0.55 8.43 7.58 2qbe21 GLY 27 HA2 -0.03 0.08 0.60 -0.51 4.01 4.15 2qbe21 GLY 27 HA3 -0.05 0.19 0.36 -0.51 4.01 4.00 2qbe21 ARG 28 H -0.04 0.06 -0.67 -0.55 8.46 7.25 2qbe21 ARG 28 HA -0.09 0.11 0.56 -0.75 4.34 4.17 2qbe21 ARG 28 HB2 -0.05 0.17 0.13 -0.04 1.90 2.11 2qbe21 ARG 28 HB3 -0.03 0.03 -0.00 -0.04 1.80 1.75 2qbe21 ARG 28 HG2 -0.04 -0.04 0.02 -0.04 1.67 1.57 2qbe21 ARG 28 HG3 -0.08 -0.07 0.07 -0.04 1.67 1.55 2qbe21 ARG 28 HD2 -0.05 -0.07 0.02 -0.04 3.22 3.08 2qbe21 ARG 28 HD3 -0.09 0.09 0.05 -0.04 3.22 3.23 2qbe21 GLN 29 H -0.03 0.18 -0.21 -0.55 8.47 7.87 2qbe21 GLN 29 HA -0.01 0.06 0.44 -0.75 4.36 4.10 2qbe21 GLN 29 HB2 -0.01 0.13 0.10 -0.04 2.15 2.33 2qbe21 GLN 29 HB3 -0.01 -0.00 0.04 -0.04 2.02 2.01 2qbe21 GLN 29 HG2 -0.01 -0.01 0.05 -0.04 2.40 2.39 2qbe21 GLN 29 HG3 -0.02 0.19 0.19 -0.04 2.39 2.72 2qbe21 GLN 29 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2qbe21 GLN 29 HE22 -0.01 0.00 0.01 -0.04 7.69 7.66 2qbe21 VAL 30 H -0.02 0.20 -0.46 -0.55 8.24 7.40 2qbe21 VAL 30 HA -0.00 0.04 0.34 -0.75 4.13 3.75 2qbe21 VAL 30 HB -0.02 0.25 0.04 -0.04 2.12 2.35 2qbe21 VAL 30 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.86 2qbe21 VAL 30 HG23 -0.01 0.10 0.14 -0.04 0.95 1.14 2qbe21 LEU 31 H -0.02 0.25 -0.47 -0.55 8.37 7.58 2qbe21 LEU 31 HA 0.03 0.07 0.44 -0.75 4.35 4.14 2qbe21 LEU 31 HB2 0.00 0.06 0.13 -0.04 1.64 1.79 2qbe21 LEU 31 HB3 0.07 -0.05 0.00 -0.04 1.64 1.63 2qbe21 LEU 31 HG -0.09 0.22 0.14 -0.04 1.64 1.87 2qbe21 LEU 31 HD13 -0.22 -0.02 -0.03 -0.04 0.93 0.62 2qbe21 LEU 31 HD23 -0.00 -0.05 -0.10 -0.04 0.89 0.70 2qbe21 ALA 32 H 0.00 0.52 0.02 -0.55 8.40 8.40 2qbe21 ALA 32 HA 0.02 -0.01 0.33 -0.75 4.34 3.92 2qbe21 ALA 32 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2qbe21 ARG 33 H 0.00 0.63 -0.59 -0.55 8.46 7.95 2qbe21 ARG 33 HA 0.01 -0.03 0.41 -0.75 4.34 3.97 2qbe21 ARG 33 HB2 0.00 0.29 0.18 -0.04 1.90 2.32 2qbe21 ARG 33 HB3 0.01 0.02 0.07 -0.04 1.80 1.86 2qbe21 ARG 33 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.59 2qbe21 ARG 33 HG3 0.00 -0.05 0.05 -0.04 1.67 1.63 2qbe21 ARG 33 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.11 2qbe21 ARG 33 HD3 -0.00 0.14 -0.11 -0.04 3.22 3.20 2qbe21 ARG 34 H 0.01 0.58 0.10 -0.55 8.46 8.61 2qbe21 ARG 34 HA 0.01 -0.04 0.44 -0.75 4.34 3.99 2qbe21 ARG 34 HB2 0.03 0.01 0.23 -0.04 1.90 2.13 2qbe21 ARG 34 HB3 0.02 -0.06 0.07 -0.04 1.80 1.79 2qbe21 ARG 34 HG2 0.01 -0.11 0.11 -0.04 1.67 1.65 2qbe21 ARG 34 HG3 0.02 0.42 0.25 -0.04 1.67 2.32 2qbe21 ARG 34 HD2 0.02 -0.09 0.06 -0.04 3.22 3.17 2qbe21 ARG 34 HD3 0.04 -0.04 0.10 -0.04 3.22 3.27 2qbe21 ARG 35 H 0.03 1.06 -0.04 -0.55 8.46 8.95 2qbe21 ARG 35 HA 0.02 0.01 0.30 -0.75 4.34 3.92 2qbe21 ARG 35 HB2 0.03 0.03 -0.10 -0.04 1.90 1.82 2qbe21 ARG 35 HB3 0.02 0.04 -0.07 -0.04 1.80 1.75 2qbe21 ARG 35 HG2 0.03 0.01 -0.03 -0.04 1.67 1.64 2qbe21 ARG 35 HG3 0.04 -0.02 -0.04 -0.04 1.67 1.61 2qbe21 ARG 35 HD2 0.05 -0.04 -0.17 -0.04 3.22 3.02 2qbe21 ARG 35 HD3 0.04 -0.00 -0.06 -0.04 3.22 3.16 2qbe21 ALA 36 H 0.01 0.70 -0.21 -0.55 8.40 8.36 2qbe21 ALA 36 HA 0.01 -0.05 0.38 -0.75 4.34 3.93 2qbe21 ALA 36 HB3 0.01 0.03 0.19 -0.04 1.41 1.59 2qbe21 LYS 37 H 0.01 0.53 0.05 -0.55 8.42 8.45 2qbe21 LYS 37 HA 0.00 -0.06 0.35 -0.75 4.32 3.86 2qbe21 LYS 37 HB2 0.01 -0.01 0.14 -0.04 1.87 1.96 2qbe21 LYS 37 HB3 0.01 0.04 0.12 -0.04 1.79 1.91 2qbe21 LYS 37 HG2 0.00 -0.00 -0.06 -0.04 1.46 1.37 2qbe21 LYS 37 HG3 0.00 -0.03 0.08 -0.04 1.46 1.47 2qbe21 LYS 37 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 2qbe21 LYS 37 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 2qbe21 LYS 37 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2qbe21 LYS 37 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2qbe21 GLY 38 H 0.01 0.30 -0.86 -0.55 8.43 7.34 2qbe21 GLY 38 HA2 0.01 0.08 0.32 -0.51 4.01 3.91 2qbe21 GLY 38 HA3 0.01 -0.01 0.56 -0.51 4.01 4.06 2qbe21 ARG 39 H 0.01 0.39 -0.08 -0.55 8.46 8.22 2qbe21 ARG 39 HA 0.01 -0.02 0.28 -0.75 4.34 3.85 2qbe21 ARG 39 HB2 0.01 0.02 0.03 -0.04 1.90 1.93 2qbe21 ARG 39 HB3 0.02 0.11 -0.24 -0.04 1.80 1.65 2qbe21 ARG 39 HG2 0.01 0.05 0.06 -0.04 1.67 1.75 2qbe21 ARG 39 HG3 0.01 -0.13 0.09 -0.04 1.67 1.59 2qbe21 ARG 39 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 2qbe21 ARG 39 HD3 0.01 0.03 0.04 -0.04 3.22 3.25 2qbe21 ALA 40 H 0.01 0.04 0.15 -0.55 8.40 8.05 2qbe21 ALA 40 HA 0.00 0.17 0.51 -0.75 4.34 4.27 2qbe21 ALA 40 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 2qbe21 ARG 41 H 0.01 0.08 0.03 -0.55 8.46 8.02 2qbe21 ARG 41 HA 0.01 0.14 0.78 -0.75 4.34 4.51 2qbe21 ARG 41 HB2 0.01 0.02 0.06 -0.04 1.90 1.95 2qbe21 ARG 41 HB3 0.02 -0.11 -0.12 -0.04 1.80 1.54 2qbe21 ARG 41 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.56 2qbe21 ARG 41 HG3 0.00 0.05 -0.20 -0.04 1.67 1.48 2qbe21 ARG 41 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 2qbe21 ARG 41 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 2qbe21 LEU 42 H 0.04 0.07 0.06 -0.55 8.37 7.99 2qbe21 LEU 42 HA 0.05 0.20 0.63 -0.75 4.35 4.49 2qbe21 LEU 42 HB2 0.08 -0.04 0.12 -0.04 1.64 1.75 2qbe21 LEU 42 HB3 0.18 0.02 -0.05 -0.04 1.64 1.75 2qbe21 LEU 42 HG 0.12 -0.01 -0.05 -0.04 1.64 1.66 2qbe21 LEU 42 HD13 0.07 -0.00 -0.04 -0.04 0.93 0.91 2qbe21 LEU 42 HD23 0.04 0.02 -0.28 -0.04 0.89 0.62 2qbe21 THR 43 H 0.10 0.05 0.02 -0.55 8.28 7.91 2qbe21 THR 43 HA 0.08 0.22 0.81 -0.75 4.39 4.75 2qbe21 THR 43 HB 0.11 0.42 -0.02 -0.04 4.32 4.79 2qbe21 THR 43 HG23 0.13 0.01 -0.28 -0.04 1.22 1.03 2qbe21 VAL 44 H 0.04 0.21 -0.03 -0.55 8.24 7.92 2qbe21 VAL 44 HA 0.03 0.00 0.22 -0.75 4.13 3.63 2qbe21 VAL 44 HB 0.08 0.06 -0.15 -0.04 2.12 2.06 2qbe21 VAL 44 HG13 0.04 -0.02 -0.02 -0.04 0.97 0.93 2qbe21 VAL 44 HG23 0.06 0.04 -0.12 -0.04 0.95 0.89 2qbe21 SER 45 H 0.04 -0.17 -0.69 -0.55 8.46 7.09 2qbe21 SER 45 HA 0.01 -0.05 0.27 -0.75 4.49 3.98 2qbe21 SER 45 HB2 -0.00 0.01 0.14 -0.04 3.95 4.05 2qbe21 SER 45 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 2qbe21 LYS 46 H 0.01 0.14 0.06 -0.55 8.42 8.08 2qbe21 LYS 46 HA 0.02 0.27 0.82 -0.75 4.32 4.67 2qbe21 LYS 46 HB2 -0.01 -0.04 -0.04 -0.04 1.87 1.74 2qbe21 LYS 46 HB3 0.00 0.01 0.09 -0.04 1.79 1.85 2qbe21 LYS 46 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.43 2qbe21 LYS 46 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 2qbe21 LYS 46 HD2 0.01 0.25 -0.13 -0.04 1.69 1.78 2qbe21 LYS 46 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.55 2qbe21 LYS 46 HE2 0.03 -0.08 0.08 -0.04 2.99 2.99 2qbe21 LYS 46 HE3 0.02 -0.03 0.05 -0.04 2.99 2.99