============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 16 0.900 125.556 11.057-134.202 -99.200 -91.000 PHE 17 1.000 120.451 11.224-129.793 -99.200 -91.000 TYR 18 0.840 128.784 9.458-130.269 -99.200 -91.000 PHE 36 1.000 132.601 9.625-138.073 -99.200 -91.000 HIS 43 0.900 136.574 11.938-134.601 -99.200 -91.000 TYR 46 0.840 128.902 14.305-131.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbi11 GLY 3 HA2 0.00 0.02 0.19 -0.51 4.01 3.72 2qbi11 GLY 3 HA3 0.00 -0.06 0.19 -0.51 4.01 3.63 2qbi11 ILE 4 H 0.00 0.14 0.07 -0.55 8.25 7.92 2qbi11 ILE 4 HA 0.00 -0.03 0.36 -0.75 4.18 3.76 2qbi11 ILE 4 HB 0.00 -0.08 0.16 -0.04 1.89 1.93 2qbi11 ILE 4 HG12 0.00 0.37 -0.18 -0.04 1.49 1.64 2qbi11 ILE 4 HG13 0.00 -0.06 -0.22 -0.04 1.21 0.89 2qbi11 ILE 4 HG23 0.00 0.02 -0.17 -0.04 0.93 0.74 2qbi11 ILE 4 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 2qbi11 ARG 5 H 0.00 -0.02 -1.31 -0.55 8.46 6.59 2qbi11 ARG 5 HA 0.01 0.31 0.86 -0.75 4.34 4.76 2qbi11 ARG 5 HB2 0.00 -0.01 0.05 -0.04 1.90 1.90 2qbi11 ARG 5 HB3 0.00 -0.07 0.11 -0.04 1.80 1.80 2qbi11 ARG 5 HG2 0.00 0.11 -0.12 -0.04 1.67 1.61 2qbi11 ARG 5 HG3 0.00 -0.04 -0.03 -0.04 1.67 1.56 2qbi11 ARG 5 HD2 0.00 0.05 -0.33 -0.04 3.22 2.91 2qbi11 ARG 5 HD3 0.00 -0.03 -0.12 -0.04 3.22 3.04 2qbi11 GLU 6 H 0.01 0.08 -0.24 -0.55 8.60 7.91 2qbi11 GLU 6 HA 0.01 -0.05 0.35 -0.75 4.29 3.84 2qbi11 GLU 6 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 2qbi11 GLU 6 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 2qbi11 GLU 6 HG2 0.01 0.01 0.03 -0.04 2.34 2.34 2qbi11 GLU 6 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 2qbi11 LYS 7 H 0.01 -0.00 0.16 -0.55 8.42 8.04 2qbi11 LYS 7 HA 0.02 0.08 0.42 -0.75 4.32 4.07 2qbi11 LYS 7 HB2 0.02 -0.03 0.02 -0.04 1.87 1.85 2qbi11 LYS 7 HB3 0.02 -0.01 0.12 -0.04 1.79 1.88 2qbi11 LYS 7 HG2 0.01 -0.08 0.12 -0.04 1.46 1.48 2qbi11 LYS 7 HG3 0.02 0.00 0.03 -0.04 1.46 1.47 2qbi11 LYS 7 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 2qbi11 LYS 7 HD3 0.01 0.07 -0.03 -0.04 1.68 1.69 2qbi11 LYS 7 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2qbi11 LYS 7 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2qbi11 ILE 8 H 0.04 0.19 0.25 -0.55 8.25 8.17 2qbi11 ILE 8 HA 0.04 -0.07 0.41 -0.75 4.18 3.80 2qbi11 ILE 8 HB 0.03 0.08 -0.51 -0.04 1.89 1.45 2qbi11 ILE 8 HG12 0.02 0.11 0.13 -0.04 1.49 1.72 2qbi11 ILE 8 HG13 0.03 -0.16 -0.06 -0.04 1.21 0.98 2qbi11 ILE 8 HG23 0.04 0.03 -0.34 -0.04 0.93 0.62 2qbi11 ILE 8 HD13 0.04 0.03 0.05 -0.04 0.88 0.95 2qbi11 LYS 9 H 0.06 0.11 0.15 -0.55 8.42 8.20 2qbi11 LYS 9 HA 0.17 0.27 1.09 -0.75 4.32 5.10 2qbi11 LYS 9 HB2 0.31 0.06 0.02 -0.04 1.87 2.22 2qbi11 LYS 9 HB3 0.16 -0.05 0.02 -0.04 1.79 1.89 2qbi11 LYS 9 HG2 0.05 0.02 0.01 -0.04 1.46 1.49 2qbi11 LYS 9 HG3 -0.05 0.01 -0.02 -0.04 1.46 1.36 2qbi11 LYS 9 HD2 0.02 0.01 0.00 -0.04 1.69 1.69 2qbi11 LYS 9 HD3 0.04 -0.13 0.17 -0.04 1.68 1.72 2qbi11 LYS 9 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 2qbi11 LYS 9 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.96 2qbi11 LEU 10 H 0.21 0.43 0.10 -0.55 8.37 8.56 2qbi11 LEU 10 HA 0.17 0.69 1.05 -0.75 4.35 5.50 2qbi11 LEU 10 HB2 0.14 -0.23 0.10 -0.04 1.64 1.61 2qbi11 LEU 10 HB3 0.20 -0.05 0.00 -0.04 1.64 1.75 2qbi11 LEU 10 HG 0.09 0.16 -0.23 -0.04 1.64 1.61 2qbi11 LEU 10 HD13 0.06 0.04 -0.49 -0.04 0.93 0.51 2qbi11 LEU 10 HD23 -0.04 -0.04 -0.17 -0.04 0.89 0.59 2qbi11 VAL 11 H 0.16 0.31 0.09 -0.55 8.24 8.26 2qbi11 VAL 11 HA 0.26 0.10 0.47 -0.75 4.13 4.20 2qbi11 VAL 11 HB 0.07 -0.09 -0.12 -0.04 2.12 1.93 2qbi11 VAL 11 HG13 0.02 0.05 0.00 -0.04 0.97 1.00 2qbi11 VAL 11 HG23 0.02 0.02 -0.03 -0.04 0.95 0.93 2qbi11 SER 12 H 0.15 0.40 0.23 -0.55 8.46 8.70 2qbi11 SER 12 HA -0.59 0.04 0.79 -0.75 4.49 3.97 2qbi11 SER 12 HB2 0.03 -0.08 -0.03 -0.04 3.95 3.84 2qbi11 SER 12 HB3 0.05 0.27 0.18 -0.04 3.93 4.38 2qbi11 SER 13 H -0.27 0.57 0.32 -0.55 8.46 8.53 2qbi11 SER 13 HA -0.05 0.01 0.33 -0.75 4.49 4.02 2qbi11 SER 13 HB2 -0.05 -0.04 0.07 -0.04 3.95 3.89 2qbi11 SER 13 HB3 -0.08 0.10 0.16 -0.04 3.93 4.07 2qbi11 ALA 14 H -0.15 -0.05 -0.31 -0.55 8.40 7.34 2qbi11 ALA 14 HA -0.05 0.03 0.43 -0.75 4.34 3.99 2qbi11 ALA 14 HB3 -0.08 -0.01 0.06 -0.04 1.41 1.33 2qbi11 GLY 15 H -0.03 0.07 0.17 -0.55 8.43 8.10 2qbi11 GLY 15 HA2 -0.02 0.11 0.33 -0.51 4.01 3.93 2qbi11 GLY 15 HA3 -0.02 -0.04 0.33 -0.51 4.01 3.77 2qbi11 THR 16 H -0.02 -0.13 -0.59 -0.55 8.28 6.98 2qbi11 THR 16 HA 0.00 0.01 0.34 -0.75 4.39 3.99 2qbi11 THR 16 HB -0.02 0.02 0.02 -0.04 4.32 4.30 2qbi11 THR 16 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.06 2qbi11 GLY 17 H 0.03 0.07 0.15 -0.55 8.43 8.14 2qbi11 GLY 17 HA2 0.02 0.23 0.57 -0.51 4.01 4.32 2qbi11 GLY 17 HA3 0.02 -0.02 0.40 -0.51 4.01 3.90 2qbi11 HIS 18 H 0.17 -0.01 -0.61 -0.55 8.41 7.41 2qbi11 HIS 18 HA 0.16 0.11 0.54 -0.75 4.63 4.69 2qbi11 HIS 18 HB2 -0.01 -0.08 0.05 -0.04 3.26 3.19 2qbi11 HIS 18 HB3 0.03 -0.03 0.01 -0.04 3.20 3.17 2qbi11 HIS 18 HD2 -0.13 -0.01 0.05 -0.04 6.97 6.84 2qbi11 HIS 18 HE1 -1.17 0.03 -0.10 -0.04 7.75 6.46 2qbi11 PHE 19 H -0.96 0.24 0.23 -0.55 8.34 7.30 2qbi11 PHE 19 HA 0.15 0.20 0.53 -0.75 4.62 4.75 2qbi11 PHE 19 HB2 0.01 -0.03 -0.21 -0.04 3.15 2.88 2qbi11 PHE 19 HB3 0.00 0.09 -0.28 -0.04 3.06 2.83 2qbi11 PHE 19 HD2 -0.10 0.01 -0.07 -0.04 7.28 7.07 2qbi11 PHE 19 HE2 -0.07 -0.02 -0.04 -0.04 7.38 7.21 2qbi11 PHE 19 HZ -0.06 -0.03 -0.04 -0.04 7.32 7.15 2qbi11 TYR 20 H 0.11 0.46 0.27 -0.55 8.29 8.58 2qbi11 TYR 20 HA -0.34 0.17 0.88 -0.75 4.56 4.51 2qbi11 TYR 20 HB2 -0.25 0.05 0.11 -0.04 3.06 2.92 2qbi11 TYR 20 HB3 -0.17 -0.00 0.11 -0.04 2.98 2.88 2qbi11 TYR 20 HD2 -0.74 0.02 0.01 -0.04 7.15 6.40 2qbi11 TYR 20 HE2 -0.29 -0.00 -0.03 -0.04 6.85 6.49 2qbi11 THR 21 H 0.07 0.23 0.19 -0.55 8.28 8.22 2qbi11 THR 21 HA 0.06 0.29 0.99 -0.75 4.39 4.97 2qbi11 THR 21 HB -0.03 0.04 -0.12 -0.04 4.32 4.18 2qbi11 THR 21 HG23 -0.06 -0.02 0.04 -0.04 1.22 1.15 2qbi11 THR 22 H 0.04 0.82 0.39 -0.55 8.28 8.98 2qbi11 THR 22 HA 0.01 0.05 0.56 -0.75 4.39 4.26 2qbi11 THR 22 HB -0.01 0.06 -0.02 -0.04 4.32 4.31 2qbi11 THR 22 HG23 0.00 -0.02 -0.26 -0.04 1.22 0.90 2qbi11 THR 23 H 0.00 0.11 0.15 -0.55 8.28 7.99 2qbi11 THR 23 HA 0.01 0.14 0.89 -0.75 4.39 4.68 2qbi11 THR 23 HB 0.01 0.30 -0.05 -0.04 4.32 4.54 2qbi11 THR 23 HG23 0.01 -0.07 -0.09 -0.04 1.22 1.04 2qbi11 LYS 24 H 0.01 0.88 0.17 -0.55 8.42 8.92 2qbi11 LYS 24 HA 0.01 0.09 0.62 -0.75 4.32 4.28 2qbi11 LYS 24 HB2 0.01 0.03 -0.41 -0.04 1.87 1.47 2qbi11 LYS 24 HB3 0.01 -0.04 -0.15 -0.04 1.79 1.58 2qbi11 LYS 24 HG2 0.01 -0.15 -0.09 -0.04 1.46 1.19 2qbi11 LYS 24 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 2qbi11 LYS 24 HD2 0.02 -0.12 -0.21 -0.04 1.69 1.33 2qbi11 LYS 24 HD3 0.01 0.00 -0.25 -0.04 1.68 1.41 2qbi11 LYS 24 HE2 0.01 0.36 0.08 -0.04 2.99 3.41 2qbi11 LYS 24 HE3 0.01 -0.14 0.03 -0.04 2.99 2.85 2qbi11 ASN 25 H 0.01 0.21 0.04 -0.55 8.53 8.23 2qbi11 ASN 25 HA 0.01 0.42 1.07 -0.75 4.76 5.51 2qbi11 ASN 25 HB2 0.00 0.04 0.02 -0.04 2.88 2.90 2qbi11 ASN 25 HB3 0.00 -0.02 0.20 -0.04 2.79 2.93 2qbi11 ASN 25 HD21 0.00 0.00 -0.02 -0.04 7.03 6.97 2qbi11 ASN 25 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 2qbi11 LYS 26 H 0.01 0.29 -0.19 -0.55 8.42 7.97 2qbi11 LYS 26 HA 0.01 0.28 0.15 -0.75 4.32 4.00 2qbi11 LYS 26 HB2 0.01 0.04 0.04 -0.04 1.87 1.92 2qbi11 LYS 26 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 2qbi11 LYS 26 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.34 2qbi11 LYS 26 HG3 0.01 0.01 -0.24 -0.04 1.46 1.20 2qbi11 LYS 26 HD2 0.01 0.07 -0.07 -0.04 1.69 1.65 2qbi11 LYS 26 HD3 0.01 -0.06 0.00 -0.04 1.68 1.59 2qbi11 LYS 26 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 2qbi11 LYS 26 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 2qbi11 ARG 27 H 0.00 0.10 -0.51 -0.55 8.46 7.50 2qbi11 ARG 27 HA 0.00 0.03 0.35 -0.75 4.34 3.97 2qbi11 ARG 27 HB2 0.00 0.04 -0.00 -0.04 1.90 1.90 2qbi11 ARG 27 HB3 0.00 -0.00 0.08 -0.04 1.80 1.84 2qbi11 ARG 27 HG2 0.00 -0.07 0.09 -0.04 1.67 1.65 2qbi11 ARG 27 HG3 0.00 0.05 0.10 -0.04 1.67 1.78 2qbi11 ARG 27 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 2qbi11 ARG 27 HD3 0.00 -0.05 0.05 -0.04 3.22 3.19 2qbi11 THR 28 H 0.00 0.63 -0.16 -0.55 8.28 8.21 2qbi11 THR 28 HA 0.00 0.19 0.94 -0.75 4.39 4.76 2qbi11 THR 28 HB 0.00 -0.03 0.15 -0.04 4.32 4.40 2qbi11 THR 28 HG23 0.00 -0.00 -0.18 -0.04 1.22 1.00 2qbi11 LYS 29 H 0.01 0.18 -0.11 -0.55 8.42 7.94 2qbi11 LYS 29 HA 0.01 0.17 0.91 -0.75 4.32 4.65 2qbi11 LYS 29 HB2 0.01 -0.06 -0.02 -0.04 1.87 1.76 2qbi11 LYS 29 HB3 0.01 0.04 0.12 -0.04 1.79 1.92 2qbi11 LYS 29 HG2 0.00 -0.05 -0.31 -0.04 1.46 1.06 2qbi11 LYS 29 HG3 0.01 -0.06 -0.04 -0.04 1.46 1.32 2qbi11 LYS 29 HD2 0.00 0.28 0.03 -0.04 1.69 1.96 2qbi11 LYS 29 HD3 0.00 -0.04 -0.07 -0.04 1.68 1.53 2qbi11 LYS 29 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 2qbi11 LYS 29 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 2qbi11 PRO 30 HA 0.01 0.07 0.41 -0.51 4.44 4.41 2qbi11 PRO 30 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.20 2qbi11 PRO 30 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 2qbi11 PRO 30 HG2 0.00 0.00 -0.02 -0.04 2.03 1.98 2qbi11 PRO 30 HG3 0.00 0.18 -0.01 -0.04 2.03 2.17 2qbi11 PRO 30 HD2 0.01 0.09 -0.05 -0.04 3.68 3.69 2qbi11 PRO 30 HD3 0.01 0.03 -0.67 -0.04 3.65 2.98 2qbi11 GLU 31 H 0.01 0.04 -0.76 -0.55 8.60 7.34 2qbi11 GLU 31 HA 0.01 0.03 0.67 -0.75 4.29 4.24 2qbi11 GLU 31 HB2 0.01 0.05 -0.10 -0.04 2.09 2.02 2qbi11 GLU 31 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 2qbi11 GLU 31 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 2qbi11 GLU 31 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.27 2qbi11 LYS 32 H 0.01 0.09 0.14 -0.55 8.42 8.10 2qbi11 LYS 32 HA 0.02 0.09 0.25 -0.75 4.32 3.93 2qbi11 LYS 32 HB2 0.02 0.01 0.14 -0.04 1.87 1.99 2qbi11 LYS 32 HB3 0.02 -0.01 -0.07 -0.04 1.79 1.70 2qbi11 LYS 32 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 2qbi11 LYS 32 HG3 0.02 -0.24 -0.09 -0.04 1.46 1.11 2qbi11 LYS 32 HD2 0.01 0.04 -0.06 -0.04 1.69 1.64 2qbi11 LYS 32 HD3 0.01 0.05 0.06 -0.04 1.68 1.77 2qbi11 LYS 32 HE2 0.01 0.09 0.02 -0.04 2.99 3.06 2qbi11 LYS 32 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2qbi11 LEU 33 H 0.03 0.46 0.27 -0.55 8.37 8.58 2qbi11 LEU 33 HA 0.02 0.06 0.45 -0.75 4.35 4.13 2qbi11 LEU 33 HB2 0.02 0.08 0.08 -0.04 1.64 1.78 2qbi11 LEU 33 HB3 0.03 -0.05 0.03 -0.04 1.64 1.61 2qbi11 LEU 33 HG 0.03 -0.03 -0.47 -0.04 1.64 1.13 2qbi11 LEU 33 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 2qbi11 LEU 33 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2qbi11 GLU 34 H 0.03 0.33 0.23 -0.55 8.60 8.64 2qbi11 GLU 34 HA 0.07 0.48 0.86 -0.75 4.29 4.95 2qbi11 GLU 34 HB2 0.04 -0.02 -0.04 -0.04 2.09 2.03 2qbi11 GLU 34 HB3 0.05 -0.06 0.03 -0.04 1.99 1.97 2qbi11 GLU 34 HG2 0.04 0.03 -0.46 -0.04 2.34 1.91 2qbi11 GLU 34 HG3 0.03 0.10 -0.11 -0.04 2.34 2.32 2qbi11 LEU 35 H 0.10 -0.07 0.30 -0.55 8.37 8.15 2qbi11 LEU 35 HA 0.04 0.11 0.56 -0.75 4.35 4.32 2qbi11 LEU 35 HB2 0.01 0.02 0.13 -0.04 1.64 1.76 2qbi11 LEU 35 HB3 0.02 0.11 -0.25 -0.04 1.64 1.48 2qbi11 LEU 35 HG -0.02 0.09 -0.28 -0.04 1.64 1.38 2qbi11 LEU 35 HD13 -0.05 -0.00 -0.13 -0.04 0.93 0.70 2qbi11 LEU 35 HD23 0.05 -0.06 -0.14 -0.04 0.89 0.70 2qbi11 LYS 36 H 0.15 -0.30 0.30 -0.55 8.42 8.02 2qbi11 LYS 36 HA 0.19 0.09 0.63 -0.75 4.32 4.48 2qbi11 LYS 36 HB2 0.11 0.28 0.10 -0.04 1.87 2.31 2qbi11 LYS 36 HB3 0.13 0.01 -0.20 -0.04 1.79 1.69 2qbi11 LYS 36 HG2 0.06 -0.09 -0.13 -0.04 1.46 1.26 2qbi11 LYS 36 HG3 0.07 -0.15 -0.27 -0.04 1.46 1.07 2qbi11 LYS 36 HD2 0.04 -0.01 -0.12 -0.04 1.69 1.56 2qbi11 LYS 36 HD3 0.06 0.11 -0.16 -0.04 1.68 1.64 2qbi11 LYS 36 HE2 0.05 0.02 -0.08 -0.04 2.99 2.94 2qbi11 LYS 36 HE3 0.08 0.02 -0.15 -0.04 2.99 2.90 2qbi11 LYS 37 H 0.42 0.52 0.28 -0.55 8.42 9.10 2qbi11 LYS 37 HA 0.01 0.18 0.61 -0.75 4.32 4.38 2qbi11 LYS 37 HB2 -0.18 0.01 -0.07 -0.04 1.87 1.58 2qbi11 LYS 37 HB3 -0.25 -0.11 0.16 -0.04 1.79 1.55 2qbi11 LYS 37 HG2 -0.20 0.09 -0.06 -0.04 1.46 1.25 2qbi11 LYS 37 HG3 -0.05 -0.10 -0.89 -0.04 1.46 0.39 2qbi11 LYS 37 HD2 -0.39 0.00 -0.16 -0.04 1.69 1.10 2qbi11 LYS 37 HD3 -1.22 -0.01 -0.09 -0.04 1.68 0.31 2qbi11 LYS 37 HE2 -1.06 -0.02 -0.03 -0.04 2.99 1.83 2qbi11 LYS 37 HE3 -0.87 -0.02 -0.00 -0.04 2.99 2.05 2qbi11 PHE 38 H 0.02 0.19 0.12 -0.55 8.34 8.11 2qbi11 PHE 38 HA -0.35 0.07 0.65 -0.75 4.62 4.24 2qbi11 PHE 38 HB2 -0.43 0.03 0.00 -0.04 3.15 2.71 2qbi11 PHE 38 HB3 -0.05 0.03 0.08 -0.04 3.06 3.08 2qbi11 PHE 38 HD2 0.07 -0.02 -0.17 -0.04 7.28 7.12 2qbi11 PHE 38 HE2 0.03 0.08 -0.33 -0.04 7.38 7.12 2qbi11 PHE 38 HZ 0.02 0.09 -0.10 -0.04 7.32 7.29 2qbi11 ASP 39 H -0.53 0.23 -0.13 -0.55 8.40 7.41 2qbi11 ASP 39 HA -0.59 0.27 0.83 -0.75 4.63 4.38 2qbi11 ASP 39 HB2 -0.18 0.09 -0.02 -0.04 2.71 2.56 2qbi11 ASP 39 HB3 -0.28 0.08 0.18 -0.04 2.70 2.64 2qbi11 PRO 40 HA -0.41 0.08 0.34 -0.51 4.44 3.93 2qbi11 PRO 40 HB2 -0.15 0.00 0.04 -0.04 2.28 2.13 2qbi11 PRO 40 HB3 -0.02 0.08 0.05 -0.04 2.02 2.09 2qbi11 PRO 40 HG2 -0.06 0.08 0.05 -0.04 2.03 2.07 2qbi11 PRO 40 HG3 0.03 0.04 0.00 -0.04 2.03 2.06 2qbi11 PRO 40 HD2 -1.38 0.07 0.18 -0.04 3.68 2.52 2qbi11 PRO 40 HD3 -0.55 0.48 -0.06 -0.04 3.65 3.48 2qbi11 VAL 41 H -0.31 0.05 -0.31 -0.55 8.24 7.12 2qbi11 VAL 41 HA -0.06 0.13 0.41 -0.75 4.13 3.85 2qbi11 VAL 41 HB -0.08 -0.09 0.06 -0.04 2.12 1.96 2qbi11 VAL 41 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 2qbi11 VAL 41 HG23 0.03 -0.00 0.01 -0.04 0.95 0.95 2qbi11 VAL 42 H -0.20 0.07 -0.08 -0.55 8.24 7.48 2qbi11 VAL 42 HA -0.06 0.17 0.65 -0.75 4.13 4.14 2qbi11 VAL 42 HB -0.11 0.03 0.01 -0.04 2.12 2.01 2qbi11 VAL 42 HG13 -0.03 0.01 0.06 -0.04 0.97 0.96 2qbi11 VAL 42 HG23 -0.08 -0.04 -0.01 -0.04 0.95 0.78 2qbi11 ARG 43 H -0.25 0.17 -0.47 -0.55 8.46 7.36 2qbi11 ARG 43 HA -0.20 -0.09 0.16 -0.75 4.34 3.46 2qbi11 ARG 43 HB2 0.06 0.09 -0.21 -0.04 1.90 1.80 2qbi11 ARG 43 HB3 0.20 -0.06 0.17 -0.04 1.80 2.07 2qbi11 ARG 43 HG2 0.13 -0.02 0.07 -0.04 1.67 1.81 2qbi11 ARG 43 HG3 0.02 0.13 -0.09 -0.04 1.67 1.70 2qbi11 ARG 43 HD2 0.15 -0.06 0.01 -0.04 3.22 3.29 2qbi11 ARG 43 HD3 0.09 -0.02 0.01 -0.04 3.22 3.26 2qbi11 GLN 44 H -0.24 0.09 -0.21 -0.55 8.47 7.56 2qbi11 GLN 44 HA 0.31 0.04 0.51 -0.75 4.36 4.47 2qbi11 GLN 44 HB2 0.03 0.09 -0.31 -0.04 2.15 1.92 2qbi11 GLN 44 HB3 0.06 0.01 -0.14 -0.04 2.02 1.92 2qbi11 GLN 44 HG2 0.09 0.29 0.12 -0.04 2.40 2.86 2qbi11 GLN 44 HG3 0.05 -0.06 0.00 -0.04 2.39 2.35 2qbi11 GLN 44 HE21 0.06 -0.04 0.04 -0.04 6.97 6.99 2qbi11 GLN 44 HE22 0.05 -0.01 0.02 -0.04 7.69 7.71 2qbi11 HIS 45 H 0.47 0.14 0.08 -0.55 8.41 8.57 2qbi11 HIS 45 HA 0.23 0.20 0.55 -0.75 4.63 4.86 2qbi11 HIS 45 HB2 0.12 -0.03 0.12 -0.04 3.26 3.43 2qbi11 HIS 45 HB3 0.11 0.04 -0.10 -0.04 3.20 3.20 2qbi11 HIS 45 HD2 0.30 -0.06 -0.03 -0.04 6.97 7.14 2qbi11 HIS 45 HE1 0.06 0.04 -0.05 -0.04 7.75 7.74 2qbi11 VAL 46 H 0.07 0.56 0.44 -0.55 8.24 8.76 2qbi11 VAL 46 HA 0.03 0.16 0.77 -0.75 4.13 4.34 2qbi11 VAL 46 HB -0.05 0.14 -0.17 -0.04 2.12 2.00 2qbi11 VAL 46 HG13 -0.30 -0.00 -0.12 -0.04 0.97 0.51 2qbi11 VAL 46 HG23 -0.06 -0.04 0.11 -0.04 0.95 0.92 2qbi11 ILE 47 H -0.03 0.16 0.17 -0.55 8.25 8.00 2qbi11 ILE 47 HA 0.06 -0.01 0.56 -0.75 4.18 4.03 2qbi11 ILE 47 HB -0.02 -0.00 0.10 -0.04 1.89 1.92 2qbi11 ILE 47 HG12 0.01 0.07 0.01 -0.04 1.49 1.54 2qbi11 ILE 47 HG13 0.03 0.02 0.02 -0.04 1.21 1.24 2qbi11 ILE 47 HG23 0.03 0.03 -0.09 -0.04 0.93 0.86 2qbi11 ILE 47 HD13 -0.01 -0.01 0.10 -0.04 0.88 0.92 2qbi11 TYR 48 H 0.18 -0.22 0.37 -0.55 8.29 8.07 2qbi11 TYR 48 HA 0.08 0.30 1.03 -0.75 4.56 5.21 2qbi11 TYR 48 HB2 0.06 -0.21 0.13 -0.04 3.06 2.99 2qbi11 TYR 48 HB3 0.11 0.15 -0.07 -0.04 2.98 3.12 2qbi11 TYR 48 HD2 0.14 0.08 -0.30 -0.04 7.15 7.03 2qbi11 TYR 48 HE2 0.20 -0.01 -0.48 -0.04 6.85 6.52 2qbi11 LYS 49 H 0.12 0.43 0.13 -0.55 8.42 8.54 2qbi11 LYS 49 HA 0.08 0.31 0.94 -0.75 4.32 4.90 2qbi11 LYS 49 HB2 0.04 -0.05 -0.09 -0.04 1.87 1.73 2qbi11 LYS 49 HB3 0.04 0.03 -0.01 -0.04 1.79 1.80 2qbi11 LYS 49 HG2 0.02 0.02 0.00 -0.04 1.46 1.46 2qbi11 LYS 49 HG3 0.04 -0.52 0.14 -0.04 1.46 1.07 2qbi11 LYS 49 HD2 0.03 0.03 -0.08 -0.04 1.69 1.62 2qbi11 LYS 49 HD3 0.04 0.10 -0.06 -0.04 1.68 1.73 2qbi11 LYS 49 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 2qbi11 LYS 49 HE3 0.02 -0.04 -0.11 -0.04 2.99 2.82 2qbi11 GLU 50 H 0.05 0.05 0.07 -0.55 8.60 8.22 2qbi11 GLU 50 HA 0.04 -0.12 0.42 -0.75 4.29 3.87 2qbi11 GLU 50 HB2 0.04 -0.06 -0.06 -0.04 2.09 1.98 2qbi11 GLU 50 HB3 0.08 0.06 0.24 -0.04 1.99 2.33 2qbi11 GLU 50 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 2qbi11 GLU 50 HG3 0.04 0.19 -0.00 -0.04 2.34 2.53 2qbi11 ALA 51 H 0.03 -0.01 -0.01 -0.55 8.40 7.87 2qbi11 ALA 51 HA 0.04 0.03 0.34 -0.75 4.34 4.00 2qbi11 ALA 51 HB3 0.04 0.09 -0.01 -0.04 1.41 1.49 2qbi11 LYS 52 H 0.02 0.13 0.03 -0.55 8.42 8.05 2qbi11 LYS 52 HA 0.01 0.03 0.14 -0.75 4.32 3.75 2qbi11 LYS 52 HB2 0.01 0.04 -0.16 -0.04 1.87 1.72 2qbi11 LYS 52 HB3 0.01 0.02 0.02 -0.04 1.79 1.79 2qbi11 LYS 52 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 2qbi11 LYS 52 HG3 0.02 0.07 0.02 -0.04 1.46 1.52 2qbi11 LYS 52 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 2qbi11 LYS 52 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 2qbi11 LYS 52 HE2 0.01 0.19 -0.03 -0.04 2.99 3.12 2qbi11 LYS 52 HE3 0.01 -0.06 -0.07 -0.04 2.99 2.83