============================================================================= 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 0.900 124.669 10.641-134.645 -99.200 -91.000 PHE 17 1.000 119.760 11.039-129.939 -99.200 -91.000 TYR 18 0.840 127.998 9.381-130.818 -99.200 -91.000 PHE 36 1.000 131.875 9.506-138.411 -99.200 -91.000 HIS 43 0.900 135.543 11.735-135.256 -99.200 -91.000 TYR 46 0.840 127.971 14.158-131.714 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbe11 GLY 3 HA2 0.00 0.02 0.20 -0.51 4.01 3.72 2qbe11 GLY 3 HA3 0.00 -0.06 0.21 -0.51 4.01 3.65 2qbe11 ILE 4 H 0.00 0.13 0.05 -0.55 8.25 7.89 2qbe11 ILE 4 HA 0.01 -0.02 0.32 -0.75 4.18 3.73 2qbe11 ILE 4 HB 0.00 -0.07 0.13 -0.04 1.89 1.92 2qbe11 ILE 4 HG12 0.00 0.30 -0.18 -0.04 1.49 1.57 2qbe11 ILE 4 HG13 0.01 -0.05 -0.31 -0.04 1.21 0.82 2qbe11 ILE 4 HG23 0.00 0.02 -0.20 -0.04 0.93 0.71 2qbe11 ILE 4 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.77 2qbe11 ARG 5 H 0.01 0.04 -1.33 -0.55 8.46 6.62 2qbe11 ARG 5 HA 0.01 0.21 0.89 -0.75 4.34 4.69 2qbe11 ARG 5 HB2 0.01 -0.04 0.10 -0.04 1.90 1.92 2qbe11 ARG 5 HB3 0.01 -0.05 -0.02 -0.04 1.80 1.69 2qbe11 ARG 5 HG2 0.01 0.15 -0.08 -0.04 1.67 1.70 2qbe11 ARG 5 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 2qbe11 ARG 5 HD2 0.01 -0.02 -0.30 -0.04 3.22 2.86 2qbe11 ARG 5 HD3 0.01 -0.02 -0.10 -0.04 3.22 3.07 2qbe11 GLU 6 H 0.01 0.20 0.17 -0.55 8.60 8.43 2qbe11 GLU 6 HA 0.01 0.04 0.46 -0.75 4.29 4.05 2qbe11 GLU 6 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 2qbe11 GLU 6 HB3 0.02 0.12 0.03 -0.04 1.99 2.12 2qbe11 GLU 6 HG2 0.01 0.01 0.03 -0.04 2.34 2.34 2qbe11 GLU 6 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 2qbe11 LYS 7 H 0.02 0.08 0.20 -0.55 8.42 8.17 2qbe11 LYS 7 HA 0.02 0.17 0.84 -0.75 4.32 4.60 2qbe11 LYS 7 HB2 0.03 -0.07 0.14 -0.04 1.87 1.93 2qbe11 LYS 7 HB3 0.04 0.07 0.05 -0.04 1.79 1.91 2qbe11 LYS 7 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 2qbe11 LYS 7 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 2qbe11 LYS 7 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 2qbe11 LYS 7 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 2qbe11 LYS 7 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2qbe11 LYS 7 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2qbe11 ILE 8 H 0.04 1.14 0.51 -0.55 8.25 9.39 2qbe11 ILE 8 HA 0.05 0.13 0.94 -0.75 4.18 4.54 2qbe11 ILE 8 HB 0.04 -0.01 -0.16 -0.04 1.89 1.72 2qbe11 ILE 8 HG12 0.03 0.02 -0.42 -0.04 1.49 1.07 2qbe11 ILE 8 HG13 0.03 0.04 -0.26 -0.04 1.21 0.97 2qbe11 ILE 8 HG23 0.06 -0.04 -0.10 -0.04 0.93 0.81 2qbe11 ILE 8 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.75 2qbe11 LYS 9 H 0.08 0.15 0.06 -0.55 8.42 8.15 2qbe11 LYS 9 HA 0.20 0.31 1.11 -0.75 4.32 5.19 2qbe11 LYS 9 HB2 0.23 0.05 -0.00 -0.04 1.87 2.10 2qbe11 LYS 9 HB3 0.13 -0.02 -0.08 -0.04 1.79 1.78 2qbe11 LYS 9 HG2 0.05 0.01 0.21 -0.04 1.46 1.69 2qbe11 LYS 9 HG3 -0.04 0.00 0.02 -0.04 1.46 1.40 2qbe11 LYS 9 HD2 0.03 0.03 -0.04 -0.04 1.69 1.68 2qbe11 LYS 9 HD3 0.05 -0.09 0.10 -0.04 1.68 1.69 2qbe11 LYS 9 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 2qbe11 LYS 9 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 2qbe11 LEU 10 H 0.18 0.23 0.03 -0.55 8.37 8.26 2qbe11 LEU 10 HA 0.18 0.71 0.74 -0.75 4.35 5.23 2qbe11 LEU 10 HB2 0.16 -0.15 0.09 -0.04 1.64 1.70 2qbe11 LEU 10 HB3 0.23 -0.12 -0.05 -0.04 1.64 1.66 2qbe11 LEU 10 HG 0.11 0.12 -0.19 -0.04 1.64 1.64 2qbe11 LEU 10 HD13 0.08 0.05 -0.19 -0.04 0.93 0.83 2qbe11 LEU 10 HD23 -0.02 -0.04 -0.17 -0.04 0.89 0.62 2qbe11 VAL 11 H 0.20 0.30 0.19 -0.55 8.24 8.39 2qbe11 VAL 11 HA 0.36 0.18 0.80 -0.75 4.13 4.72 2qbe11 VAL 11 HB 0.07 -0.10 -0.03 -0.04 2.12 2.03 2qbe11 VAL 11 HG13 0.04 0.06 0.03 -0.04 0.97 1.06 2qbe11 VAL 11 HG23 0.05 0.04 0.01 -0.04 0.95 1.00 2qbe11 SER 12 H 0.14 0.48 0.23 -0.55 8.46 8.76 2qbe11 SER 12 HA -0.88 -0.04 0.53 -0.75 4.49 3.33 2qbe11 SER 12 HB2 -0.50 -0.09 -0.02 -0.04 3.95 3.30 2qbe11 SER 12 HB3 -0.03 0.33 0.15 -0.04 3.93 4.33 2qbe11 SER 13 H -0.29 0.11 0.15 -0.55 8.46 7.88 2qbe11 SER 13 HA -0.07 0.10 0.49 -0.75 4.49 4.26 2qbe11 SER 13 HB2 -0.06 -0.04 0.08 -0.04 3.95 3.90 2qbe11 SER 13 HB3 -0.06 0.09 0.19 -0.04 3.93 4.11 2qbe11 ALA 14 H -0.16 -0.10 -0.18 -0.55 8.40 7.41 2qbe11 ALA 14 HA -0.06 0.11 0.50 -0.75 4.34 4.13 2qbe11 ALA 14 HB3 -0.09 -0.01 0.07 -0.04 1.41 1.35 2qbe11 GLY 15 H -0.03 0.10 0.14 -0.55 8.43 8.09 2qbe11 GLY 15 HA2 -0.02 0.13 0.30 -0.51 4.01 3.92 2qbe11 GLY 15 HA3 -0.02 -0.02 0.31 -0.51 4.01 3.78 2qbe11 THR 16 H -0.03 -0.11 -0.59 -0.55 8.28 7.00 2qbe11 THR 16 HA 0.01 0.03 0.39 -0.75 4.39 4.07 2qbe11 THR 16 HB 0.03 -0.02 0.05 -0.04 4.32 4.34 2qbe11 THR 16 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.10 2qbe11 GLY 17 H 0.04 0.09 0.17 -0.55 8.43 8.19 2qbe11 GLY 17 HA2 0.03 0.20 0.45 -0.51 4.01 4.17 2qbe11 GLY 17 HA3 0.03 -0.02 0.38 -0.51 4.01 3.89 2qbe11 HIS 18 H 0.19 -0.09 -0.73 -0.55 8.41 7.23 2qbe11 HIS 18 HA 0.18 0.08 0.45 -0.75 4.63 4.59 2qbe11 HIS 18 HB2 0.04 -0.10 0.05 -0.04 3.26 3.21 2qbe11 HIS 18 HB3 0.09 -0.04 -0.01 -0.04 3.20 3.21 2qbe11 HIS 18 HD2 -0.05 -0.03 0.04 -0.04 6.97 6.88 2qbe11 HIS 18 HE1 -1.26 0.02 -0.09 -0.04 7.75 6.38 2qbe11 PHE 19 H -0.68 0.22 0.24 -0.55 8.34 7.56 2qbe11 PHE 19 HA 0.36 0.09 0.62 -0.75 4.62 4.95 2qbe11 PHE 19 HB2 0.08 0.14 -0.18 -0.04 3.15 3.15 2qbe11 PHE 19 HB3 0.06 0.06 -0.25 -0.04 3.06 2.90 2qbe11 PHE 19 HD2 -0.07 0.04 -0.11 -0.04 7.28 7.11 2qbe11 PHE 19 HE2 -0.06 -0.03 -0.06 -0.04 7.38 7.19 2qbe11 PHE 19 HZ -0.06 -0.03 -0.04 -0.04 7.32 7.15 2qbe11 TYR 20 H 0.23 0.74 0.32 -0.55 8.29 9.03 2qbe11 TYR 20 HA -0.28 0.14 0.90 -0.75 4.56 4.57 2qbe11 TYR 20 HB2 -0.20 0.00 0.08 -0.04 3.06 2.91 2qbe11 TYR 20 HB3 -0.13 0.03 0.05 -0.04 2.98 2.89 2qbe11 TYR 20 HD2 -0.70 0.02 -0.03 -0.04 7.15 6.40 2qbe11 TYR 20 HE2 -0.34 0.03 -0.05 -0.04 6.85 6.46 2qbe11 THR 21 H 0.03 0.20 0.22 -0.55 8.28 8.19 2qbe11 THR 21 HA 0.08 0.33 1.14 -0.75 4.39 5.19 2qbe11 THR 21 HB -0.02 0.01 -0.09 -0.04 4.32 4.18 2qbe11 THR 21 HG23 -0.05 -0.02 0.04 -0.04 1.22 1.15 2qbe11 THR 22 H 0.05 0.61 0.38 -0.55 8.28 8.76 2qbe11 THR 22 HA 0.02 0.09 0.51 -0.75 4.39 4.25 2qbe11 THR 22 HB 0.01 0.11 0.02 -0.04 4.32 4.42 2qbe11 THR 22 HG23 0.03 -0.02 -0.27 -0.04 1.22 0.91 2qbe11 THR 23 H 0.01 0.18 0.20 -0.55 8.28 8.13 2qbe11 THR 23 HA 0.02 0.22 1.17 -0.75 4.39 5.04 2qbe11 THR 23 HB 0.01 0.11 -0.06 -0.04 4.32 4.35 2qbe11 THR 23 HG23 0.01 -0.03 -0.18 -0.04 1.22 0.99 2qbe11 LYS 24 H 0.02 0.73 0.23 -0.55 8.42 8.85 2qbe11 LYS 24 HA 0.01 0.12 0.66 -0.75 4.32 4.35 2qbe11 LYS 24 HB2 0.02 0.03 -0.31 -0.04 1.87 1.56 2qbe11 LYS 24 HB3 0.02 -0.03 -0.14 -0.04 1.79 1.59 2qbe11 LYS 24 HG2 0.01 -0.09 -0.21 -0.04 1.46 1.13 2qbe11 LYS 24 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 2qbe11 LYS 24 HD2 0.02 -0.13 -0.16 -0.04 1.69 1.37 2qbe11 LYS 24 HD3 0.02 0.17 -0.29 -0.04 1.68 1.55 2qbe11 LYS 24 HE2 0.02 0.16 -0.05 -0.04 2.99 3.07 2qbe11 LYS 24 HE3 0.01 0.08 -0.00 -0.04 2.99 3.04 2qbe11 ASN 25 H 0.01 0.22 0.05 -0.55 8.53 8.27 2qbe11 ASN 25 HA 0.01 0.30 1.00 -0.75 4.76 5.32 2qbe11 ASN 25 HB2 0.01 0.07 0.02 -0.04 2.88 2.94 2qbe11 ASN 25 HB3 0.01 0.01 0.20 -0.04 2.79 2.96 2qbe11 ASN 25 HD21 0.01 0.01 -0.01 -0.04 7.03 6.99 2qbe11 ASN 25 HD22 0.01 0.26 0.09 -0.04 7.74 8.05 2qbe11 LYS 26 H 0.01 0.28 -0.12 -0.55 8.42 8.03 2qbe11 LYS 26 HA 0.01 0.22 0.12 -0.75 4.32 3.92 2qbe11 LYS 26 HB2 0.01 0.06 0.03 -0.04 1.87 1.94 2qbe11 LYS 26 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 2qbe11 LYS 26 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 2qbe11 LYS 26 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.36 2qbe11 LYS 26 HD2 0.01 0.01 -0.05 -0.04 1.69 1.63 2qbe11 LYS 26 HD3 0.01 0.16 0.01 -0.04 1.68 1.82 2qbe11 LYS 26 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 2qbe11 LYS 26 HE3 0.01 -0.01 0.05 -0.04 2.99 2.99 2qbe11 ARG 27 H 0.01 0.08 -0.60 -0.55 8.46 7.39 2qbe11 ARG 27 HA 0.01 0.07 0.36 -0.75 4.34 4.02 2qbe11 ARG 27 HB2 0.00 0.02 -0.02 -0.04 1.90 1.87 2qbe11 ARG 27 HB3 0.00 0.01 0.10 -0.04 1.80 1.87 2qbe11 ARG 27 HG2 0.01 -0.07 0.05 -0.04 1.67 1.61 2qbe11 ARG 27 HG3 0.00 0.05 0.07 -0.04 1.67 1.76 2qbe11 ARG 27 HD2 0.00 0.02 0.05 -0.04 3.22 3.25 2qbe11 ARG 27 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 2qbe11 THR 28 H 0.01 0.33 -0.27 -0.55 8.28 7.80 2qbe11 THR 28 HA 0.00 0.17 0.81 -0.75 4.39 4.62 2qbe11 THR 28 HB 0.00 -0.03 0.11 -0.04 4.32 4.36 2qbe11 THR 28 HG23 0.00 -0.01 -0.24 -0.04 1.22 0.93 2qbe11 LYS 29 H 0.01 0.20 0.00 -0.55 8.42 8.07 2qbe11 LYS 29 HA 0.01 0.19 0.94 -0.75 4.32 4.70 2qbe11 LYS 29 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 2qbe11 LYS 29 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 2qbe11 LYS 29 HG2 0.01 -0.00 -0.10 -0.04 1.46 1.32 2qbe11 LYS 29 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.36 2qbe11 LYS 29 HD2 0.01 0.30 -0.39 -0.04 1.69 1.56 2qbe11 LYS 29 HD3 0.01 -0.03 -0.13 -0.04 1.68 1.49 2qbe11 LYS 29 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 2qbe11 LYS 29 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 2qbe11 PRO 30 HA 0.01 0.06 0.41 -0.51 4.44 4.41 2qbe11 PRO 30 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.20 2qbe11 PRO 30 HB3 0.01 -0.01 0.07 -0.04 2.02 2.04 2qbe11 PRO 30 HG2 0.01 0.02 -0.04 -0.04 2.03 1.98 2qbe11 PRO 30 HG3 0.01 0.18 -0.04 -0.04 2.03 2.13 2qbe11 PRO 30 HD2 0.01 0.10 -0.00 -0.04 3.68 3.74 2qbe11 PRO 30 HD3 0.01 0.03 -0.99 -0.04 3.65 2.66 2qbe11 GLU 31 H 0.01 0.06 -0.38 -0.55 8.60 7.74 2qbe11 GLU 31 HA 0.01 -0.03 0.40 -0.75 4.29 3.92 2qbe11 GLU 31 HB2 0.01 0.06 -0.09 -0.04 2.09 2.03 2qbe11 GLU 31 HB3 0.01 -0.02 0.04 -0.04 1.99 1.97 2qbe11 GLU 31 HG2 0.01 0.05 -0.03 -0.04 2.34 2.34 2qbe11 GLU 31 HG3 0.01 0.01 -0.04 -0.04 2.34 2.27 2qbe11 LYS 32 H 0.01 0.04 0.19 -0.55 8.42 8.11 2qbe11 LYS 32 HA 0.02 0.45 0.53 -0.75 4.32 4.56 2qbe11 LYS 32 HB2 0.02 -0.03 0.15 -0.04 1.87 1.96 2qbe11 LYS 32 HB3 0.02 -0.07 -0.03 -0.04 1.79 1.67 2qbe11 LYS 32 HG2 0.01 0.09 0.10 -0.04 1.46 1.62 2qbe11 LYS 32 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 2qbe11 LYS 32 HD2 0.02 -0.27 -0.15 -0.04 1.69 1.25 2qbe11 LYS 32 HD3 0.02 0.16 -0.55 -0.04 1.68 1.27 2qbe11 LYS 32 HE2 0.01 -0.07 -0.07 -0.04 2.99 2.83 2qbe11 LYS 32 HE3 0.01 0.09 -0.01 -0.04 2.99 3.04 2qbe11 LEU 33 H 0.03 0.39 0.29 -0.55 8.37 8.53 2qbe11 LEU 33 HA 0.02 0.07 0.48 -0.75 4.35 4.17 2qbe11 LEU 33 HB2 0.02 0.06 0.04 -0.04 1.64 1.72 2qbe11 LEU 33 HB3 0.03 -0.06 0.06 -0.04 1.64 1.63 2qbe11 LEU 33 HG 0.03 -0.02 -0.54 -0.04 1.64 1.07 2qbe11 LEU 33 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2qbe11 LEU 33 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 2qbe11 GLU 34 H 0.03 0.36 0.23 -0.55 8.60 8.67 2qbe11 GLU 34 HA 0.07 0.25 0.67 -0.75 4.29 4.53 2qbe11 GLU 34 HB2 0.04 -0.03 -0.03 -0.04 2.09 2.02 2qbe11 GLU 34 HB3 0.05 0.04 0.09 -0.04 1.99 2.13 2qbe11 GLU 34 HG2 0.04 -0.04 -0.23 -0.04 2.34 2.07 2qbe11 GLU 34 HG3 0.03 0.08 -0.58 -0.04 2.34 1.83 2qbe11 LEU 35 H 0.08 -0.03 0.25 -0.55 8.37 8.13 2qbe11 LEU 35 HA 0.04 0.11 0.53 -0.75 4.35 4.27 2qbe11 LEU 35 HB2 0.01 0.01 0.15 -0.04 1.64 1.78 2qbe11 LEU 35 HB3 0.02 0.11 -0.26 -0.04 1.64 1.47 2qbe11 LEU 35 HG -0.03 0.12 -0.28 -0.04 1.64 1.42 2qbe11 LEU 35 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.74 2qbe11 LEU 35 HD23 0.02 -0.04 -0.20 -0.04 0.89 0.62 2qbe11 LYS 36 H 0.12 -0.14 0.28 -0.55 8.42 8.12 2qbe11 LYS 36 HA 0.18 -0.10 0.86 -0.75 4.32 4.51 2qbe11 LYS 36 HB2 0.09 0.33 0.27 -0.04 1.87 2.52 2qbe11 LYS 36 HB3 0.14 0.04 0.07 -0.04 1.79 1.99 2qbe11 LYS 36 HG2 0.07 -0.07 -0.18 -0.04 1.46 1.23 2qbe11 LYS 36 HG3 0.06 -0.14 -0.21 -0.04 1.46 1.14 2qbe11 LYS 36 HD2 0.04 -0.02 -0.11 -0.04 1.69 1.55 2qbe11 LYS 36 HD3 0.04 0.08 -0.13 -0.04 1.68 1.63 2qbe11 LYS 36 HE2 0.03 0.00 -0.06 -0.04 2.99 2.92 2qbe11 LYS 36 HE3 0.07 0.03 -0.08 -0.04 2.99 2.98 2qbe11 LYS 37 H 0.38 0.22 0.24 -0.55 8.42 8.71 2qbe11 LYS 37 HA 0.02 0.22 0.69 -0.75 4.32 4.50 2qbe11 LYS 37 HB2 -0.58 -0.01 -0.08 -0.04 1.87 1.16 2qbe11 LYS 37 HB3 -0.58 -0.07 0.15 -0.04 1.79 1.24 2qbe11 LYS 37 HG2 -0.24 0.20 -0.17 -0.04 1.46 1.21 2qbe11 LYS 37 HG3 -0.16 -0.19 -0.57 -0.04 1.46 0.50 2qbe11 LYS 37 HD2 -0.44 0.01 -0.14 -0.04 1.69 1.08 2qbe11 LYS 37 HD3 -1.46 -0.02 -0.09 -0.04 1.68 0.07 2qbe11 LYS 37 HE2 -1.01 -0.01 -0.03 -0.04 2.99 1.91 2qbe11 LYS 37 HE3 -0.95 -0.03 0.01 -0.04 2.99 1.98 2qbe11 PHE 38 H -0.06 0.20 0.11 -0.55 8.34 8.04 2qbe11 PHE 38 HA -0.51 0.08 0.73 -0.75 4.62 4.17 2qbe11 PHE 38 HB2 -0.54 0.03 -0.02 -0.04 3.15 2.58 2qbe11 PHE 38 HB3 -0.09 0.02 0.05 -0.04 3.06 3.01 2qbe11 PHE 38 HD2 0.01 -0.02 -0.22 -0.04 7.28 7.00 2qbe11 PHE 38 HE2 0.03 0.07 -0.23 -0.04 7.38 7.21 2qbe11 PHE 38 HZ 0.01 0.11 -0.14 -0.04 7.32 7.26 2qbe11 ASP 39 H -0.70 0.34 -0.21 -0.55 8.40 7.28 2qbe11 ASP 39 HA -0.36 0.23 0.77 -0.75 4.63 4.51 2qbe11 ASP 39 HB2 -0.16 0.01 -0.07 -0.04 2.71 2.45 2qbe11 ASP 39 HB3 -0.30 0.22 0.16 -0.04 2.70 2.74 2qbe11 PRO 40 HA 0.08 0.09 0.31 -0.51 4.44 4.41 2qbe11 PRO 40 HB2 0.01 -0.03 0.06 -0.04 2.28 2.28 2qbe11 PRO 40 HB3 0.11 0.08 0.04 -0.04 2.02 2.21 2qbe11 PRO 40 HG2 0.11 0.08 0.05 -0.04 2.03 2.22 2qbe11 PRO 40 HG3 0.26 0.05 -0.01 -0.04 2.03 2.29 2qbe11 PRO 40 HD2 -1.55 0.04 0.17 -0.04 3.68 2.31 2qbe11 PRO 40 HD3 -0.31 0.54 -0.00 -0.04 3.65 3.83 2qbe11 VAL 41 H -0.14 0.07 -0.21 -0.55 8.24 7.42 2qbe11 VAL 41 HA -0.01 0.10 0.35 -0.75 4.13 3.82 2qbe11 VAL 41 HB -0.05 -0.11 0.07 -0.04 2.12 1.99 2qbe11 VAL 41 HG13 -0.00 0.02 -0.10 -0.04 0.97 0.84 2qbe11 VAL 41 HG23 0.07 -0.01 0.03 -0.04 0.95 1.00 2qbe11 VAL 42 H -0.15 0.05 -0.10 -0.55 8.24 7.49 2qbe11 VAL 42 HA -0.05 0.13 0.54 -0.75 4.13 3.99 2qbe11 VAL 42 HB -0.15 0.04 0.05 -0.04 2.12 2.03 2qbe11 VAL 42 HG13 -0.05 0.01 0.08 -0.04 0.97 0.97 2qbe11 VAL 42 HG23 -0.08 -0.03 0.02 -0.04 0.95 0.82 2qbe11 ARG 43 H -0.21 0.15 -0.69 -0.55 8.46 7.16 2qbe11 ARG 43 HA -0.13 -0.07 0.19 -0.75 4.34 3.58 2qbe11 ARG 43 HB2 0.03 0.12 -0.26 -0.04 1.90 1.75 2qbe11 ARG 43 HB3 0.15 -0.09 0.20 -0.04 1.80 2.02 2qbe11 ARG 43 HG2 0.14 -0.12 0.04 -0.04 1.67 1.70 2qbe11 ARG 43 HG3 0.05 0.51 0.07 -0.04 1.67 2.25 2qbe11 ARG 43 HD2 0.05 -0.07 -0.01 -0.04 3.22 3.15 2qbe11 ARG 43 HD3 0.04 -0.05 0.00 -0.04 3.22 3.18 2qbe11 GLN 44 H -0.42 0.19 -0.35 -0.55 8.47 7.34 2qbe11 GLN 44 HA 0.08 0.09 0.74 -0.75 4.36 4.52 2qbe11 GLN 44 HB2 -0.05 0.15 -0.21 -0.04 2.15 2.00 2qbe11 GLN 44 HB3 -0.04 0.03 -0.06 -0.04 2.02 1.91 2qbe11 GLN 44 HG2 0.06 0.10 0.07 -0.04 2.40 2.59 2qbe11 GLN 44 HG3 0.02 -0.04 0.00 -0.04 2.39 2.34 2qbe11 GLN 44 HE21 0.05 -0.04 0.01 -0.04 6.97 6.96 2qbe11 GLN 44 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 2qbe11 HIS 45 H 0.32 0.13 0.11 -0.55 8.41 8.42 2qbe11 HIS 45 HA 0.06 0.03 0.58 -0.75 4.63 4.55 2qbe11 HIS 45 HB2 0.10 -0.03 0.10 -0.04 3.26 3.40 2qbe11 HIS 45 HB3 0.08 0.06 -0.04 -0.04 3.20 3.25 2qbe11 HIS 45 HD2 0.10 0.09 -0.21 -0.04 6.97 6.90 2qbe11 HIS 45 HE1 0.09 0.01 -0.06 -0.04 7.75 7.76 2qbe11 VAL 46 H 0.11 0.65 0.40 -0.55 8.24 8.86 2qbe11 VAL 46 HA 0.03 0.14 0.51 -0.75 4.13 4.05 2qbe11 VAL 46 HB -0.09 0.21 -0.25 -0.04 2.12 1.95 2qbe11 VAL 46 HG13 -0.29 -0.03 -0.23 -0.04 0.97 0.38 2qbe11 VAL 46 HG23 -0.08 -0.13 0.14 -0.04 0.95 0.85 2qbe11 ILE 47 H -0.05 0.19 0.16 -0.55 8.25 8.00 2qbe11 ILE 47 HA 0.07 0.08 0.98 -0.75 4.18 4.55 2qbe11 ILE 47 HB -0.01 0.00 0.19 -0.04 1.89 2.03 2qbe11 ILE 47 HG12 0.02 0.07 -0.02 -0.04 1.49 1.51 2qbe11 ILE 47 HG13 0.03 0.04 -0.13 -0.04 1.21 1.11 2qbe11 ILE 47 HG23 0.03 0.03 -0.11 -0.04 0.93 0.85 2qbe11 ILE 47 HD13 -0.00 -0.02 0.05 -0.04 0.88 0.86 2qbe11 TYR 48 H 0.24 -0.05 0.29 -0.55 8.29 8.22 2qbe11 TYR 48 HA 0.07 0.29 0.73 -0.75 4.56 4.91 2qbe11 TYR 48 HB2 0.04 -0.17 0.05 -0.04 3.06 2.94 2qbe11 TYR 48 HB3 0.11 0.15 -0.16 -0.04 2.98 3.03 2qbe11 TYR 48 HD2 0.14 -0.05 -0.48 -0.04 7.15 6.71 2qbe11 TYR 48 HE2 0.20 0.03 -0.54 -0.04 6.85 6.50 2qbe11 LYS 49 H 0.14 0.74 0.26 -0.55 8.42 9.01 2qbe11 LYS 49 HA 0.08 0.23 0.93 -0.75 4.32 4.82 2qbe11 LYS 49 HB2 0.03 0.03 -0.07 -0.04 1.87 1.82 2qbe11 LYS 49 HB3 0.04 -0.01 0.13 -0.04 1.79 1.91 2qbe11 LYS 49 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 2qbe11 LYS 49 HG3 0.04 0.12 0.01 -0.04 1.46 1.59 2qbe11 LYS 49 HD2 0.02 0.01 -0.07 -0.04 1.69 1.62 2qbe11 LYS 49 HD3 0.03 -0.01 -0.18 -0.04 1.68 1.48 2qbe11 LYS 49 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 2qbe11 LYS 49 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 2qbe11 GLU 50 H 0.05 0.07 0.09 -0.55 8.60 8.26 2qbe11 GLU 50 HA 0.04 -0.09 0.41 -0.75 4.29 3.89 2qbe11 GLU 50 HB2 0.04 -0.03 0.07 -0.04 2.09 2.13 2qbe11 GLU 50 HB3 0.09 -0.02 0.02 -0.04 1.99 2.03 2qbe11 GLU 50 HG2 0.03 0.04 0.10 -0.04 2.34 2.47 2qbe11 GLU 50 HG3 0.06 -0.05 -0.10 -0.04 2.34 2.21 2qbe11 ALA 51 H 0.04 0.06 -0.06 -0.55 8.40 7.89 2qbe11 ALA 51 HA 0.04 -0.01 0.39 -0.75 4.34 4.01 2qbe11 ALA 51 HB3 0.04 0.08 -0.04 -0.04 1.41 1.45 2qbe11 LYS 52 H 0.03 0.13 -0.01 -0.55 8.42 8.01 2qbe11 LYS 52 HA 0.02 0.06 0.12 -0.75 4.32 3.77 2qbe11 LYS 52 HB2 0.02 -0.02 -0.04 -0.04 1.87 1.79 2qbe11 LYS 52 HB3 0.01 0.05 0.04 -0.04 1.79 1.85 2qbe11 LYS 52 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 2qbe11 LYS 52 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 2qbe11 LYS 52 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 2qbe11 LYS 52 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2qbe11 LYS 52 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2qbe11 LYS 52 HE3 0.02 0.08 -0.08 -0.04 2.99 2.97