============================================================================= 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 44 0.900 41.469 -84.047-137.326 -99.200 -91.000 PHE 72 1.000 38.101 -77.274-169.337 -99.200 -91.000 PHE 84 1.000 38.104 -57.586-167.422 -99.200 -91.000 PHE 86 1.000 28.718 -56.220-175.310 -99.200 -91.000 PHE 94 1.000 38.674 -59.927-174.935 -99.200 -91.000 PHE 95 1.000 36.361 -68.186-172.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbaU1 ALA 1 HA -0.09 -0.03 0.09 -0.75 4.34 3.56 2qbaU1 ALA 1 HB3 -0.49 -0.01 0.04 -0.04 1.41 0.92 2qbaU1 ALA 2 H 0.07 0.10 0.03 -0.55 8.40 8.06 2qbaU1 ALA 2 HA 0.06 0.11 0.56 -0.75 4.34 4.32 2qbaU1 ALA 2 HB3 0.04 -0.01 -0.03 -0.04 1.41 1.36 2qbaU1 LYS 3 H 0.07 0.14 0.10 -0.55 8.42 8.18 2qbaU1 LYS 3 HA -0.02 0.21 0.64 -0.75 4.32 4.40 2qbaU1 LYS 3 HB2 0.02 -0.00 0.03 -0.04 1.87 1.88 2qbaU1 LYS 3 HB3 -0.04 -0.00 0.03 -0.04 1.79 1.73 2qbaU1 LYS 3 HG2 0.10 0.07 -0.10 -0.04 1.46 1.48 2qbaU1 LYS 3 HG3 0.13 0.06 -0.04 -0.04 1.46 1.57 2qbaU1 LYS 3 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 2qbaU1 LYS 3 HD3 -0.05 -0.07 -0.06 -0.04 1.68 1.46 2qbaU1 LYS 3 HE2 0.08 -0.04 -0.00 -0.04 2.99 2.99 2qbaU1 LYS 3 HE3 0.09 0.08 -0.01 -0.04 2.99 3.11 2qbaU1 ILE 4 H 0.02 0.08 -0.26 -0.55 8.25 7.53 2qbaU1 ILE 4 HA -0.02 0.12 0.76 -0.75 4.18 4.29 2qbaU1 ILE 4 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 2qbaU1 ILE 4 HG12 -0.00 -0.15 -0.52 -0.04 1.49 0.78 2qbaU1 ILE 4 HG13 0.01 0.06 -0.12 -0.04 1.21 1.12 2qbaU1 ILE 4 HG23 0.01 0.04 -0.11 -0.04 0.93 0.83 2qbaU1 ILE 4 HD13 -0.00 0.06 -0.10 -0.04 0.88 0.80 2qbaU1 ARG 5 H -0.01 0.11 -0.14 -0.55 8.46 7.86 2qbaU1 ARG 5 HA 0.01 0.09 0.30 -0.75 4.34 3.98 2qbaU1 ARG 5 HB2 -0.01 0.01 -0.08 -0.04 1.90 1.79 2qbaU1 ARG 5 HB3 0.00 -0.18 0.10 -0.04 1.80 1.68 2qbaU1 ARG 5 HG2 -0.01 0.02 -0.11 -0.04 1.67 1.53 2qbaU1 ARG 5 HG3 -0.02 0.03 -0.03 -0.04 1.67 1.61 2qbaU1 ARG 5 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2qbaU1 ARG 5 HD3 0.02 0.01 -0.02 -0.04 3.22 3.18 2qbaU1 ARG 6 H 0.00 0.07 0.05 -0.55 8.46 8.04 2qbaU1 ARG 6 HA 0.00 0.03 0.34 -0.75 4.34 3.95 2qbaU1 ARG 6 HB2 0.00 0.00 0.17 -0.04 1.90 2.03 2qbaU1 ARG 6 HB3 0.00 -0.11 0.20 -0.04 1.80 1.85 2qbaU1 ARG 6 HG2 0.00 -0.01 0.07 -0.04 1.67 1.69 2qbaU1 ARG 6 HG3 0.00 0.16 -0.06 -0.04 1.67 1.73 2qbaU1 ARG 6 HD2 0.00 0.07 0.05 -0.04 3.22 3.30 2qbaU1 ARG 6 HD3 0.00 -0.05 0.06 -0.04 3.22 3.19 2qbaU1 ASP 7 H 0.01 0.07 0.02 -0.55 8.40 7.95 2qbaU1 ASP 7 HA 0.01 0.33 0.76 -0.75 4.63 4.98 2qbaU1 ASP 7 HB2 0.01 -0.03 0.03 -0.04 2.71 2.68 2qbaU1 ASP 7 HB3 0.01 0.07 -0.08 -0.04 2.70 2.66 2qbaU1 ASP 8 H 0.02 0.21 0.16 -0.55 8.40 8.24 2qbaU1 ASP 8 HA 0.03 0.25 0.86 -0.75 4.63 5.02 2qbaU1 ASP 8 HB2 0.02 0.05 -0.08 -0.04 2.71 2.66 2qbaU1 ASP 8 HB3 0.04 -0.04 -0.01 -0.04 2.70 2.65 2qbaU1 GLU 9 H 0.08 0.21 0.04 -0.55 8.60 8.39 2qbaU1 GLU 9 HA 0.04 0.18 0.71 -0.75 4.29 4.47 2qbaU1 GLU 9 HB2 0.09 -0.02 0.05 -0.04 2.09 2.17 2qbaU1 GLU 9 HB3 0.16 0.20 0.26 -0.04 1.99 2.57 2qbaU1 GLU 9 HG2 0.14 0.01 -0.02 -0.04 2.34 2.44 2qbaU1 GLU 9 HG3 0.11 -0.01 -0.01 -0.04 2.34 2.39 2qbaU1 VAL 10 H 0.03 0.41 0.02 -0.55 8.24 8.15 2qbaU1 VAL 10 HA 0.08 0.24 0.56 -0.75 4.13 4.26 2qbaU1 VAL 10 HB 0.02 -0.15 -0.05 -0.04 2.12 1.91 2qbaU1 VAL 10 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.72 2qbaU1 VAL 10 HG23 0.01 0.04 -0.04 -0.04 0.95 0.91 2qbaU1 ILE 11 H 0.07 0.07 0.42 -0.55 8.25 8.25 2qbaU1 ILE 11 HA -0.10 0.42 0.87 -0.75 4.18 4.61 2qbaU1 ILE 11 HB 0.25 -0.05 0.08 -0.04 1.89 2.12 2qbaU1 ILE 11 HG12 -0.23 0.27 0.21 -0.04 1.49 1.70 2qbaU1 ILE 11 HG13 0.20 -0.08 -0.01 -0.04 1.21 1.27 2qbaU1 ILE 11 HG23 0.09 -0.05 -0.19 -0.04 0.93 0.73 2qbaU1 ILE 11 HD13 -0.00 -0.09 0.02 -0.04 0.88 0.77 2qbaU1 VAL 12 H 0.03 -0.44 0.18 -0.55 8.24 7.46 2qbaU1 VAL 12 HA 0.01 0.05 0.63 -0.75 4.13 4.07 2qbaU1 VAL 12 HB -0.01 0.47 0.39 -0.04 2.12 2.92 2qbaU1 VAL 12 HG13 -0.00 -0.01 0.00 -0.04 0.97 0.92 2qbaU1 VAL 12 HG23 -0.01 -0.07 -0.34 -0.04 0.95 0.50 2qbaU1 LEU 13 H 0.02 0.16 -0.17 -0.55 8.37 7.83 2qbaU1 LEU 13 HA 0.01 0.23 0.72 -0.75 4.35 4.56 2qbaU1 LEU 13 HB2 0.02 0.02 0.15 -0.04 1.64 1.79 2qbaU1 LEU 13 HB3 0.03 0.00 -0.04 -0.04 1.64 1.59 2qbaU1 LEU 13 HG 0.03 -0.20 -0.27 -0.04 1.64 1.16 2qbaU1 LEU 13 HD13 0.02 0.07 -0.35 -0.04 0.93 0.63 2qbaU1 LEU 13 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 2qbaU1 THR 14 H 0.01 0.19 -0.34 -0.55 8.28 7.58 2qbaU1 THR 14 HA 0.01 0.12 0.62 -0.75 4.39 4.38 2qbaU1 THR 14 HB 0.01 0.01 0.12 -0.04 4.32 4.41 2qbaU1 THR 14 HG23 0.00 0.09 -0.07 -0.04 1.22 1.20 2qbaU1 GLY 15 H 0.00 0.04 0.06 -0.55 8.43 7.99 2qbaU1 GLY 15 HA2 0.00 0.19 0.60 -0.51 4.01 4.30 2qbaU1 GLY 15 HA3 0.00 -0.01 0.28 -0.51 4.01 3.78 2qbaU1 LYS 16 H 0.00 0.12 0.08 -0.55 8.42 8.07 2qbaU1 LYS 16 HA -0.00 0.02 0.39 -0.75 4.32 3.98 2qbaU1 LYS 16 HB2 -0.00 0.02 -0.20 -0.04 1.87 1.65 2qbaU1 LYS 16 HB3 -0.00 0.07 0.07 -0.04 1.79 1.89 2qbaU1 LYS 16 HG2 0.00 -0.06 0.01 -0.04 1.46 1.37 2qbaU1 LYS 16 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 2qbaU1 LYS 16 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 2qbaU1 LYS 16 HD3 -0.00 -0.01 0.09 -0.04 1.68 1.72 2qbaU1 LYS 16 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2qbaU1 LYS 16 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2qbaU1 ASP 17 H -0.00 0.14 0.26 -0.55 8.40 8.25 2qbaU1 ASP 17 HA -0.01 0.04 0.50 -0.75 4.63 4.41 2qbaU1 ASP 17 HB2 -0.01 -0.05 0.24 -0.04 2.71 2.86 2qbaU1 ASP 17 HB3 -0.01 0.04 0.20 -0.04 2.70 2.88 2qbaU1 LYS 18 H -0.01 0.48 -0.48 -0.55 8.42 7.86 2qbaU1 LYS 18 HA -0.00 0.03 0.03 -0.75 4.32 3.63 2qbaU1 LYS 18 HB2 -0.00 -0.01 -0.05 -0.04 1.87 1.76 2qbaU1 LYS 18 HB3 -0.00 -0.29 0.19 -0.04 1.79 1.65 2qbaU1 LYS 18 HG2 0.00 0.51 -0.04 -0.04 1.46 1.89 2qbaU1 LYS 18 HG3 0.00 -0.11 0.01 -0.04 1.46 1.33 2qbaU1 LYS 18 HD2 0.01 -0.14 0.04 -0.04 1.69 1.55 2qbaU1 LYS 18 HD3 0.01 0.14 -0.08 -0.04 1.68 1.71 2qbaU1 LYS 18 HE2 0.02 -0.10 0.00 -0.04 2.99 2.87 2qbaU1 LYS 18 HE3 0.01 0.25 -0.09 -0.04 2.99 3.12 2qbaU1 GLY 19 H -0.00 -0.02 0.08 -0.55 8.43 7.94 2qbaU1 GLY 19 HA2 -0.01 0.03 0.40 -0.51 4.01 3.92 2qbaU1 GLY 19 HA3 -0.01 -0.10 0.37 -0.51 4.01 3.76 2qbaU1 LYS 20 H -0.05 0.45 0.42 -0.55 8.42 8.68 2qbaU1 LYS 20 HA -0.08 -0.02 0.63 -0.75 4.32 4.10 2qbaU1 LYS 20 HB2 -0.03 0.28 -0.27 -0.04 1.87 1.80 2qbaU1 LYS 20 HB3 -0.05 -0.07 0.14 -0.04 1.79 1.77 2qbaU1 LYS 20 HG2 -0.03 -0.01 0.10 -0.04 1.46 1.47 2qbaU1 LYS 20 HG3 -0.05 -0.07 0.21 -0.04 1.46 1.50 2qbaU1 LYS 20 HD2 -0.03 -0.11 0.06 -0.04 1.69 1.56 2qbaU1 LYS 20 HD3 -0.04 0.19 0.21 -0.04 1.68 2.00 2qbaU1 LYS 20 HE2 -0.02 -0.05 -0.05 -0.04 2.99 2.83 2qbaU1 LYS 20 HE3 -0.02 -0.11 -0.06 -0.04 2.99 2.76 2qbaU1 ARG 21 H -0.08 0.29 0.25 -0.55 8.46 8.36 2qbaU1 ARG 21 HA -0.11 0.47 0.65 -0.75 4.34 4.59 2qbaU1 ARG 21 HB2 -0.25 -0.07 -0.29 -0.04 1.90 1.24 2qbaU1 ARG 21 HB3 -0.17 -0.09 -0.05 -0.04 1.80 1.44 2qbaU1 ARG 21 HG2 -0.27 0.20 0.04 -0.04 1.67 1.59 2qbaU1 ARG 21 HG3 -0.75 0.09 0.14 -0.04 1.67 1.10 2qbaU1 ARG 21 HD2 -0.17 -0.07 -0.05 -0.04 3.22 2.89 2qbaU1 ARG 21 HD3 -0.90 -0.09 -0.04 -0.04 3.22 2.14 2qbaU1 GLY 22 H -0.05 0.27 0.20 -0.55 8.43 8.31 2qbaU1 GLY 22 HA2 -0.03 0.01 0.38 -0.51 4.01 3.86 2qbaU1 GLY 22 HA3 -0.03 0.23 0.46 -0.51 4.01 4.16 2qbaU1 LYS 23 H -0.01 0.16 0.17 -0.55 8.42 8.19 2qbaU1 LYS 23 HA 0.01 0.45 0.63 -0.75 4.32 4.65 2qbaU1 LYS 23 HB2 0.00 -0.06 0.17 -0.04 1.87 1.94 2qbaU1 LYS 23 HB3 0.01 0.03 -0.07 -0.04 1.79 1.71 2qbaU1 LYS 23 HG2 0.01 0.03 -0.02 -0.04 1.46 1.43 2qbaU1 LYS 23 HG3 0.01 0.05 -0.10 -0.04 1.46 1.38 2qbaU1 LYS 23 HD2 -0.01 -0.18 0.12 -0.04 1.69 1.59 2qbaU1 LYS 23 HD3 -0.00 0.02 0.05 -0.04 1.68 1.71 2qbaU1 LYS 23 HE2 0.00 0.02 -0.03 -0.04 2.99 2.95 2qbaU1 LYS 23 HE3 0.01 0.01 -0.08 -0.04 2.99 2.88 2qbaU1 VAL 24 H 0.01 0.36 0.38 -0.55 8.24 8.44 2qbaU1 VAL 24 HA 0.00 0.06 0.56 -0.75 4.13 4.00 2qbaU1 VAL 24 HB 0.01 0.12 0.47 -0.04 2.12 2.68 2qbaU1 VAL 24 HG13 0.01 -0.04 -0.11 -0.04 0.97 0.78 2qbaU1 VAL 24 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 2qbaU1 LYS 25 H 0.00 0.14 0.49 -0.55 8.42 8.49 2qbaU1 LYS 25 HA 0.00 -0.00 0.32 -0.75 4.32 3.88 2qbaU1 LYS 25 HB2 -0.00 -0.06 0.05 -0.04 1.87 1.82 2qbaU1 LYS 25 HB3 -0.00 -0.00 -0.03 -0.04 1.79 1.72 2qbaU1 LYS 25 HG2 -0.00 0.03 0.08 -0.04 1.46 1.52 2qbaU1 LYS 25 HG3 -0.00 -0.01 0.13 -0.04 1.46 1.55 2qbaU1 LYS 25 HD2 -0.00 -0.09 -0.04 -0.04 1.69 1.52 2qbaU1 LYS 25 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.67 2qbaU1 LYS 25 HE2 -0.00 0.05 0.03 -0.04 2.99 3.03 2qbaU1 LYS 25 HE3 -0.00 -0.05 0.06 -0.04 2.99 2.95 2qbaU1 ASN 26 H 0.00 0.21 -0.10 -0.55 8.53 8.09 2qbaU1 ASN 26 HA 0.00 0.12 0.45 -0.75 4.76 4.58 2qbaU1 ASN 26 HB2 0.00 0.21 -0.05 -0.04 2.88 3.00 2qbaU1 ASN 26 HB3 0.00 -0.11 -0.17 -0.04 2.79 2.47 2qbaU1 ASN 26 HD21 0.00 -0.01 -0.18 -0.04 7.03 6.81 2qbaU1 ASN 26 HD22 0.00 -0.03 -0.15 -0.04 7.74 7.51 2qbaU1 VAL 27 H 0.00 0.23 0.11 -0.55 8.24 8.03 2qbaU1 VAL 27 HA 0.00 0.03 1.00 -0.75 4.13 4.41 2qbaU1 VAL 27 HB 0.01 0.10 0.01 -0.04 2.12 2.19 2qbaU1 VAL 27 HG13 0.01 -0.01 0.06 -0.04 0.97 0.99 2qbaU1 VAL 27 HG23 0.01 -0.01 -0.25 -0.04 0.95 0.66 2qbaU1 LEU 28 H 0.00 0.53 0.35 -0.55 8.37 8.71 2qbaU1 LEU 28 HA 0.00 0.11 0.67 -0.75 4.35 4.38 2qbaU1 LEU 28 HB2 0.00 0.12 0.15 -0.04 1.64 1.87 2qbaU1 LEU 28 HB3 0.00 -0.12 0.07 -0.04 1.64 1.55 2qbaU1 LEU 28 HG 0.00 -0.00 -0.13 -0.04 1.64 1.47 2qbaU1 LEU 28 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 2qbaU1 LEU 28 HD23 0.00 0.02 -0.06 -0.04 0.89 0.80 2qbaU1 SER 29 H 0.00 0.20 0.19 -0.55 8.46 8.31 2qbaU1 SER 29 HA 0.00 0.12 0.37 -0.75 4.49 4.22 2qbaU1 SER 29 HB2 -0.00 0.05 0.09 -0.04 3.95 4.05 2qbaU1 SER 29 HB3 -0.00 0.04 0.13 -0.04 3.93 4.07 2qbaU1 SER 30 H 0.00 -0.03 -0.64 -0.55 8.46 7.25 2qbaU1 SER 30 HA 0.00 0.11 0.35 -0.75 4.49 4.19 2qbaU1 SER 30 HB2 0.00 0.03 0.05 -0.04 3.95 3.98 2qbaU1 SER 30 HB3 0.00 -0.05 -0.00 -0.04 3.93 3.84 2qbaU1 GLY 31 H 0.00 0.52 -0.53 -0.55 8.43 7.87 2qbaU1 GLY 31 HA2 0.00 0.02 0.27 -0.51 4.01 3.79 2qbaU1 GLY 31 HA3 0.00 0.15 0.73 -0.51 4.01 4.38 2qbaU1 LYS 32 H 0.00 0.04 -0.25 -0.55 8.42 7.66 2qbaU1 LYS 32 HA 0.00 -0.05 0.95 -0.75 4.32 4.47 2qbaU1 LYS 32 HB2 0.00 -0.04 -0.14 -0.04 1.87 1.65 2qbaU1 LYS 32 HB3 0.00 0.08 -0.34 -0.04 1.79 1.49 2qbaU1 LYS 32 HG2 0.00 -0.06 -0.29 -0.04 1.46 1.07 2qbaU1 LYS 32 HG3 0.00 0.03 -0.37 -0.04 1.46 1.09 2qbaU1 LYS 32 HD2 0.00 -0.02 -0.13 -0.04 1.69 1.50 2qbaU1 LYS 32 HD3 0.00 0.08 -0.21 -0.04 1.68 1.51 2qbaU1 LYS 32 HE2 0.00 -0.06 -0.09 -0.04 2.99 2.81 2qbaU1 LYS 32 HE3 0.00 0.05 -0.07 -0.04 2.99 2.93 2qbaU1 VAL 33 H 0.00 0.60 0.29 -0.55 8.24 8.59 2qbaU1 VAL 33 HA 0.00 0.10 1.16 -0.75 4.13 4.64 2qbaU1 VAL 33 HB 0.00 0.05 0.06 -0.04 2.12 2.20 2qbaU1 VAL 33 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 2qbaU1 VAL 33 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 2qbaU1 ILE 34 H 0.00 0.59 0.27 -0.55 8.25 8.57 2qbaU1 ILE 34 HA -0.00 0.06 1.07 -0.75 4.18 4.55 2qbaU1 ILE 34 HB -0.00 -0.08 0.08 -0.04 1.89 1.85 2qbaU1 ILE 34 HG12 0.00 0.01 -0.23 -0.04 1.49 1.23 2qbaU1 ILE 34 HG13 0.00 0.17 -0.07 -0.04 1.21 1.28 2qbaU1 ILE 34 HG23 -0.00 -0.01 0.00 -0.04 0.93 0.88 2qbaU1 ILE 34 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.72 2qbaU1 VAL 35 H -0.00 0.15 0.08 -0.55 8.24 7.92 2qbaU1 VAL 35 HA -0.00 0.16 0.67 -0.75 4.13 4.20 2qbaU1 VAL 35 HB -0.01 -0.02 -0.11 -0.04 2.12 1.94 2qbaU1 VAL 35 HG13 -0.01 0.11 -0.42 -0.04 0.97 0.60 2qbaU1 VAL 35 HG23 -0.00 -0.00 -0.23 -0.04 0.95 0.67 2qbaU1 GLU 36 H -0.01 0.64 0.12 -0.55 8.60 8.80 2qbaU1 GLU 36 HA -0.01 -0.09 0.37 -0.75 4.29 3.81 2qbaU1 GLU 36 HB2 -0.01 0.10 0.24 -0.04 2.09 2.39 2qbaU1 GLU 36 HB3 -0.01 -0.09 0.23 -0.04 1.99 2.08 2qbaU1 GLU 36 HG2 -0.01 0.06 -0.13 -0.04 2.34 2.21 2qbaU1 GLU 36 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 2qbaU1 GLY 37 H -0.01 -0.00 0.21 -0.55 8.43 8.09 2qbaU1 GLY 37 HA2 -0.01 -0.06 0.33 -0.51 4.01 3.76 2qbaU1 GLY 37 HA3 -0.01 0.10 0.43 -0.51 4.01 4.02 2qbaU1 ILE 38 H -0.01 -0.15 0.09 -0.55 8.25 7.63 2qbaU1 ILE 38 HA -0.02 0.33 0.96 -0.75 4.18 4.70 2qbaU1 ILE 38 HB -0.01 0.04 -0.32 -0.04 1.89 1.55 2qbaU1 ILE 38 HG12 -0.01 -0.10 -0.13 -0.04 1.49 1.21 2qbaU1 ILE 38 HG13 -0.01 0.00 -0.07 -0.04 1.21 1.09 2qbaU1 ILE 38 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.83 2qbaU1 ILE 38 HD13 -0.02 0.08 0.02 -0.04 0.88 0.91 2qbaU1 ASN 39 H -0.01 -0.10 0.06 -0.55 8.53 7.93 2qbaU1 ASN 39 HA -0.01 0.32 0.86 -0.75 4.76 5.18 2qbaU1 ASN 39 HB2 -0.00 -0.16 -0.02 -0.04 2.88 2.65 2qbaU1 ASN 39 HB3 -0.00 -0.10 0.17 -0.04 2.79 2.82 2qbaU1 ASN 39 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.93 2qbaU1 ASN 39 HD22 -0.00 0.11 -0.06 -0.04 7.74 7.75 2qbaU1 LEU 40 H -0.01 0.14 -0.18 -0.55 8.37 7.78 2qbaU1 LEU 40 HA -0.01 0.36 0.42 -0.75 4.35 4.37 2qbaU1 LEU 40 HB2 -0.01 0.01 -0.04 -0.04 1.64 1.56 2qbaU1 LEU 40 HB3 -0.01 0.05 -0.03 -0.04 1.64 1.60 2qbaU1 LEU 40 HG -0.01 -0.11 -0.19 -0.04 1.64 1.29 2qbaU1 LEU 40 HD13 -0.01 -0.04 -0.18 -0.04 0.93 0.65 2qbaU1 LEU 40 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 2qbaU1 VAL 41 H -0.01 0.17 0.27 -0.55 8.24 8.11 2qbaU1 VAL 41 HA -0.01 0.21 0.79 -0.75 4.13 4.37 2qbaU1 VAL 41 HB 0.00 -0.23 0.20 -0.04 2.12 2.05 2qbaU1 VAL 41 HG13 0.00 0.07 -0.17 -0.04 0.97 0.84 2qbaU1 VAL 41 HG23 -0.01 0.02 0.10 -0.04 0.95 1.03 2qbaU1 LYS 42 H -0.01 0.17 0.05 -0.55 8.42 8.07 2qbaU1 LYS 42 HA -0.08 0.09 0.53 -0.75 4.32 4.10 2qbaU1 LYS 42 HB2 -0.04 0.01 0.01 -0.04 1.87 1.81 2qbaU1 LYS 42 HB3 -0.18 -0.01 0.16 -0.04 1.79 1.73 2qbaU1 LYS 42 HG2 -0.05 -0.00 -0.02 -0.04 1.46 1.35 2qbaU1 LYS 42 HG3 -0.05 0.09 0.09 -0.04 1.46 1.54 2qbaU1 LYS 42 HD2 -0.02 -0.19 -0.80 -0.04 1.69 0.64 2qbaU1 LYS 42 HD3 -0.01 -0.01 -0.16 -0.04 1.68 1.46 2qbaU1 LYS 42 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.84 2qbaU1 LYS 42 HE3 -0.02 0.05 -0.07 -0.04 2.99 2.91 2qbaU1 LYS 43 H -0.03 0.14 -0.06 -0.55 8.42 7.92 2qbaU1 LYS 43 HA 0.06 0.05 0.36 -0.75 4.32 4.03 2qbaU1 LYS 43 HB2 -0.00 0.01 0.12 -0.04 1.87 1.96 2qbaU1 LYS 43 HB3 -0.01 0.02 0.07 -0.04 1.79 1.84 2qbaU1 LYS 43 HG2 0.03 0.01 -0.00 -0.04 1.46 1.46 2qbaU1 LYS 43 HG3 0.02 0.04 -0.04 -0.04 1.46 1.43 2qbaU1 LYS 43 HD2 0.02 -0.02 -0.31 -0.04 1.69 1.34 2qbaU1 LYS 43 HD3 0.06 0.03 -0.66 -0.04 1.68 1.07 2qbaU1 LYS 43 HE2 0.04 -0.02 -0.07 -0.04 2.99 2.91 2qbaU1 LYS 43 HE3 0.02 0.00 -0.08 -0.04 2.99 2.90 2qbaU1 HIS 44 H 0.29 0.15 0.15 -0.55 8.41 8.45 2qbaU1 HIS 44 HA -0.00 0.01 0.39 -0.75 4.63 4.28 2qbaU1 HIS 44 HB2 -0.00 -0.01 0.19 -0.04 3.26 3.40 2qbaU1 HIS 44 HB3 -0.00 0.03 0.04 -0.04 3.20 3.23 2qbaU1 HIS 44 HD2 -0.00 -0.01 0.03 -0.04 6.97 6.94 2qbaU1 HIS 44 HE1 -0.00 -0.03 0.02 -0.04 7.75 7.69 2qbaU1 GLN 45 H 0.00 0.45 -0.04 -0.55 8.47 8.33 2qbaU1 GLN 45 HA 0.02 -0.06 0.20 -0.75 4.36 3.77 2qbaU1 GLN 45 HB2 -0.00 0.23 0.03 -0.04 2.15 2.37 2qbaU1 GLN 45 HB3 0.01 -0.18 -0.10 -0.04 2.02 1.71 2qbaU1 GLN 45 HG2 0.00 -0.01 -0.12 -0.04 2.40 2.23 2qbaU1 GLN 45 HG3 0.01 0.03 -0.26 -0.04 2.39 2.13 2qbaU1 GLN 45 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.86 2qbaU1 GLN 45 HE22 0.01 0.05 -0.04 -0.04 7.69 7.67 2qbaU1 LYS 46 H 0.02 0.08 0.11 -0.55 8.42 8.08 2qbaU1 LYS 46 HA 0.02 0.14 0.68 -0.75 4.32 4.41 2qbaU1 LYS 46 HB2 0.02 0.00 0.10 -0.04 1.87 1.95 2qbaU1 LYS 46 HB3 0.01 -0.07 0.18 -0.04 1.79 1.87 2qbaU1 LYS 46 HG2 0.01 0.15 -0.25 -0.04 1.46 1.33 2qbaU1 LYS 46 HG3 0.01 0.00 0.00 -0.04 1.46 1.43 2qbaU1 LYS 46 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 2qbaU1 LYS 46 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 2qbaU1 LYS 46 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.91 2qbaU1 LYS 46 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 2qbaU1 PRO 47 HA 0.01 -0.04 0.28 -0.51 4.44 4.18 2qbaU1 PRO 47 HB2 0.01 0.04 -0.07 -0.04 2.28 2.22 2qbaU1 PRO 47 HB3 0.01 0.07 -0.36 -0.04 2.02 1.69 2qbaU1 PRO 47 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 2qbaU1 PRO 47 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 2qbaU1 PRO 47 HD2 0.02 0.03 0.27 -0.04 3.68 3.96 2qbaU1 PRO 47 HD3 0.02 0.19 0.22 -0.04 3.65 4.03 2qbaU1 VAL 48 H 0.00 0.12 0.04 -0.55 8.24 7.85 2qbaU1 VAL 48 HA 0.00 0.21 0.83 -0.75 4.13 4.41 2qbaU1 VAL 48 HB 0.00 0.04 -0.02 -0.04 2.12 2.10 2qbaU1 VAL 48 HG13 0.00 -0.00 0.08 -0.04 0.97 1.01 2qbaU1 VAL 48 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.84 2qbaU1 PRO 49 HA 0.00 -0.10 0.29 -0.51 4.44 4.12 2qbaU1 PRO 49 HB2 0.00 0.03 0.14 -0.04 2.28 2.40 2qbaU1 PRO 49 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 2qbaU1 PRO 49 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 2qbaU1 PRO 49 HG3 0.00 0.03 0.01 -0.04 2.03 2.03 2qbaU1 PRO 49 HD2 0.00 0.13 0.04 -0.04 3.68 3.81 2qbaU1 PRO 49 HD3 0.00 0.20 -0.56 -0.04 3.65 3.25 2qbaU1 ALA 50 H 0.00 0.01 0.05 -0.55 8.40 7.91 2qbaU1 ALA 50 HA 0.00 -0.06 0.38 -0.75 4.34 3.91 2qbaU1 ALA 50 HB3 0.00 0.07 0.13 -0.04 1.41 1.57 2qbaU1 LEU 51 H 0.00 0.02 0.08 -0.55 8.37 7.93 2qbaU1 LEU 51 HA 0.00 -0.05 0.38 -0.75 4.35 3.92 2qbaU1 LEU 51 HB2 0.00 0.00 -0.40 -0.04 1.64 1.20 2qbaU1 LEU 51 HB3 0.00 0.12 0.09 -0.04 1.64 1.80 2qbaU1 LEU 51 HG 0.00 -0.02 0.04 -0.04 1.64 1.62 2qbaU1 LEU 51 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 2qbaU1 LEU 51 HD23 0.00 -0.04 0.09 -0.04 0.89 0.89 2qbaU1 ASN 52 H 0.00 0.09 0.12 -0.55 8.53 8.19 2qbaU1 ASN 52 HA 0.00 -0.01 0.34 -0.75 4.76 4.34 2qbaU1 ASN 52 HB2 0.00 0.23 0.06 -0.04 2.88 3.13 2qbaU1 ASN 52 HB3 0.00 -0.02 0.17 -0.04 2.79 2.91 2qbaU1 ASN 52 HD21 -0.00 -0.00 0.01 -0.04 7.03 6.99 2qbaU1 ASN 52 HD22 -0.00 0.01 0.04 -0.04 7.74 7.74 2qbaU1 GLN 53 H 0.00 -0.02 -0.33 -0.55 8.47 7.58 2qbaU1 GLN 53 HA 0.00 0.19 0.75 -0.75 4.36 4.55 2qbaU1 GLN 53 HB2 0.00 -0.11 -0.18 -0.04 2.15 1.83 2qbaU1 GLN 53 HB3 0.00 0.34 -0.61 -0.04 2.02 1.71 2qbaU1 GLN 53 HG2 0.00 0.10 -0.07 -0.04 2.40 2.39 2qbaU1 GLN 53 HG3 0.00 -0.08 -0.12 -0.04 2.39 2.15 2qbaU1 GLN 53 HE21 0.00 0.01 0.06 -0.04 6.97 7.00 2qbaU1 GLN 53 HE22 0.00 0.00 0.04 -0.04 7.69 7.69 2qbaU1 PRO 54 HA 0.00 0.05 0.44 -0.51 4.44 4.43 2qbaU1 PRO 54 HB2 0.00 0.16 -0.01 -0.04 2.28 2.38 2qbaU1 PRO 54 HB3 0.00 -0.06 0.07 -0.04 2.02 1.99 2qbaU1 PRO 54 HG2 0.00 0.02 0.06 -0.04 2.03 2.06 2qbaU1 PRO 54 HG3 -0.00 0.04 0.00 -0.04 2.03 2.03 2qbaU1 PRO 54 HD2 0.00 0.30 -0.46 -0.04 3.68 3.48 2qbaU1 PRO 54 HD3 0.00 -0.07 -0.10 -0.04 3.65 3.44 2qbaU1 GLY 55 H 0.00 0.04 -0.14 -0.55 8.43 7.78 2qbaU1 GLY 55 HA2 0.01 0.05 0.11 -0.51 4.01 3.67 2qbaU1 GLY 55 HA3 0.01 0.14 0.58 -0.51 4.01 4.23 2qbaU1 GLY 56 H 0.02 0.22 0.09 -0.55 8.43 8.21 2qbaU1 GLY 56 HA2 0.01 -0.06 0.38 -0.51 4.01 3.83 2qbaU1 GLY 56 HA3 -0.01 0.21 0.70 -0.51 4.01 4.40 2qbaU1 ILE 57 H -0.06 0.07 0.13 -0.55 8.25 7.84 2qbaU1 ILE 57 HA -0.15 0.20 0.32 -0.75 4.18 3.80 2qbaU1 ILE 57 HB -0.11 -0.01 0.08 -0.04 1.89 1.81 2qbaU1 ILE 57 HG12 -0.81 0.11 -0.08 -0.04 1.49 0.68 2qbaU1 ILE 57 HG13 -0.21 -0.07 0.09 -0.04 1.21 0.97 2qbaU1 ILE 57 HG23 -0.16 -0.05 -0.27 -0.04 0.93 0.41 2qbaU1 ILE 57 HD13 -0.21 -0.00 0.03 -0.04 0.88 0.65 2qbaU1 VAL 58 H -0.07 0.46 0.03 -0.55 8.24 8.11 2qbaU1 VAL 58 HA -0.03 0.20 0.81 -0.75 4.13 4.35 2qbaU1 VAL 58 HB -0.02 -0.08 0.16 -0.04 2.12 2.15 2qbaU1 VAL 58 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 2qbaU1 VAL 58 HG23 -0.02 0.07 -0.18 -0.04 0.95 0.78 2qbaU1 GLU 59 H -0.04 0.18 -0.11 -0.55 8.60 8.08 2qbaU1 GLU 59 HA -0.03 -0.06 0.08 -0.75 4.29 3.52 2qbaU1 GLU 59 HB2 -0.04 0.02 0.19 -0.04 2.09 2.23 2qbaU1 GLU 59 HB3 -0.03 -0.04 0.17 -0.04 1.99 2.05 2qbaU1 GLU 59 HG2 -0.02 -0.09 -0.11 -0.04 2.34 2.07 2qbaU1 GLU 59 HG3 -0.02 0.15 0.07 -0.04 2.34 2.50 2qbaU1 LYS 60 H -0.02 -0.01 0.30 -0.55 8.42 8.14 2qbaU1 LYS 60 HA -0.01 0.16 0.90 -0.75 4.32 4.62 2qbaU1 LYS 60 HB2 -0.01 0.23 0.07 -0.04 1.87 2.12 2qbaU1 LYS 60 HB3 -0.01 0.05 0.07 -0.04 1.79 1.86 2qbaU1 LYS 60 HG2 -0.00 0.01 0.04 -0.04 1.46 1.46 2qbaU1 LYS 60 HG3 -0.01 -0.29 0.18 -0.04 1.46 1.30 2qbaU1 LYS 60 HD2 -0.01 0.06 -0.04 -0.04 1.69 1.67 2qbaU1 LYS 60 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.62 2qbaU1 LYS 60 HE2 -0.01 0.22 0.08 -0.04 2.99 3.24 2qbaU1 LYS 60 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 2qbaU1 GLU 61 H -0.01 0.07 0.12 -0.55 8.60 8.24 2qbaU1 GLU 61 HA -0.01 0.01 0.15 -0.75 4.29 3.69 2qbaU1 GLU 61 HB2 -0.00 0.08 0.07 -0.04 2.09 2.19 2qbaU1 GLU 61 HB3 -0.00 -0.27 0.22 -0.04 1.99 1.89 2qbaU1 GLU 61 HG2 -0.01 0.06 0.09 -0.04 2.34 2.44 2qbaU1 GLU 61 HG3 -0.00 0.02 0.01 -0.04 2.34 2.32 2qbaU1 ALA 62 H -0.00 -0.32 0.25 -0.55 8.40 7.77 2qbaU1 ALA 62 HA 0.00 0.05 0.50 -0.75 4.34 4.13 2qbaU1 ALA 62 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 2qbaU1 ALA 63 H -0.00 -0.23 0.21 -0.55 8.40 7.83 2qbaU1 ALA 63 HA 0.00 0.06 0.55 -0.75 4.34 4.20 2qbaU1 ALA 63 HB3 0.00 0.06 -0.05 -0.04 1.41 1.38 2qbaU1 ILE 64 H 0.00 0.56 0.32 -0.55 8.25 8.58 2qbaU1 ILE 64 HA 0.00 0.22 0.83 -0.75 4.18 4.48 2qbaU1 ILE 64 HB 0.00 0.06 -0.13 -0.04 1.89 1.79 2qbaU1 ILE 64 HG12 0.00 0.05 -0.04 -0.04 1.49 1.47 2qbaU1 ILE 64 HG13 0.00 0.12 -0.09 -0.04 1.21 1.21 2qbaU1 ILE 64 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.74 2qbaU1 ILE 64 HD13 0.00 -0.00 0.08 -0.04 0.88 0.92 2qbaU1 GLN 65 H 0.00 0.17 0.11 -0.55 8.47 8.21 2qbaU1 GLN 65 HA 0.00 0.09 0.41 -0.75 4.36 4.11 2qbaU1 GLN 65 HB2 0.00 0.01 0.12 -0.04 2.15 2.24 2qbaU1 GLN 65 HB3 0.00 -0.05 -0.01 -0.04 2.02 1.92 2qbaU1 GLN 65 HG2 0.00 -0.00 0.04 -0.04 2.40 2.40 2qbaU1 GLN 65 HG3 0.00 0.04 0.03 -0.04 2.39 2.42 2qbaU1 GLN 65 HE21 0.00 0.07 -0.02 -0.04 6.97 6.98 2qbaU1 GLN 65 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.60 2qbaU1 VAL 66 H 0.00 0.57 0.48 -0.55 8.24 8.75 2qbaU1 VAL 66 HA 0.01 0.01 0.36 -0.75 4.13 3.75 2qbaU1 VAL 66 HB 0.01 0.07 0.06 -0.04 2.12 2.22 2qbaU1 VAL 66 HG13 0.01 0.03 0.04 -0.04 0.97 1.00 2qbaU1 VAL 66 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.86 2qbaU1 SER 67 H 0.01 0.09 -0.34 -0.55 8.46 7.67 2qbaU1 SER 67 HA 0.01 0.12 0.47 -0.75 4.49 4.33 2qbaU1 SER 67 HB2 0.01 0.03 0.15 -0.04 3.95 4.09 2qbaU1 SER 67 HB3 0.01 -0.01 0.08 -0.04 3.93 3.96 2qbaU1 ASN 68 H 0.01 0.51 -0.72 -0.55 8.53 7.78 2qbaU1 ASN 68 HA 0.01 0.22 0.80 -0.75 4.76 5.04 2qbaU1 ASN 68 HB2 0.01 0.21 0.03 -0.04 2.88 3.09 2qbaU1 ASN 68 HB3 0.01 -0.10 0.15 -0.04 2.79 2.80 2qbaU1 ASN 68 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.90 2qbaU1 ASN 68 HD22 0.01 0.13 -0.06 -0.04 7.74 7.78 2qbaU1 VAL 69 H 0.01 0.41 -0.13 -0.55 8.24 7.99 2qbaU1 VAL 69 HA 0.02 -0.06 0.88 -0.75 4.13 4.21 2qbaU1 VAL 69 HB 0.02 -0.16 0.05 -0.04 2.12 1.99 2qbaU1 VAL 69 HG13 0.01 0.02 -0.31 -0.04 0.97 0.65 2qbaU1 VAL 69 HG23 0.01 0.09 -0.10 -0.04 0.95 0.91 2qbaU1 ALA 70 H 0.05 -0.18 0.26 -0.55 8.40 7.99 2qbaU1 ALA 70 HA 0.05 0.24 0.78 -0.75 4.34 4.65 2qbaU1 ALA 70 HB3 0.08 0.05 -0.08 -0.04 1.41 1.41 2qbaU1 ILE 71 H 0.06 0.26 0.06 -0.55 8.25 8.08 2qbaU1 ILE 71 HA 0.12 0.05 0.30 -0.75 4.18 3.90 2qbaU1 ILE 71 HB 0.16 0.03 0.04 -0.04 1.89 2.08 2qbaU1 ILE 71 HG12 -0.00 -0.02 0.13 -0.04 1.49 1.56 2qbaU1 ILE 71 HG13 0.13 -0.12 0.12 -0.04 1.21 1.31 2qbaU1 ILE 71 HG23 0.01 -0.01 -0.01 -0.04 0.93 0.87 2qbaU1 ILE 71 HD13 -0.31 0.11 0.08 -0.04 0.88 0.72 2qbaU1 PHE 72 H 0.27 0.47 0.56 -0.55 8.34 9.08 2qbaU1 PHE 72 HA 0.02 0.20 0.43 -0.75 4.62 4.52 2qbaU1 PHE 72 HB2 0.02 0.10 0.08 -0.04 3.15 3.30 2qbaU1 PHE 72 HB3 0.01 -0.06 0.13 -0.04 3.06 3.10 2qbaU1 PHE 72 HD2 -0.01 -0.00 -0.08 -0.04 7.28 7.15 2qbaU1 PHE 72 HE2 -0.02 0.11 -0.08 -0.04 7.38 7.35 2qbaU1 PHE 72 HZ -0.02 0.08 0.02 -0.04 7.32 7.36 2qbaU1 ASN 73 H -0.41 0.35 0.42 -0.55 8.53 8.35 2qbaU1 ASN 73 HA -0.33 0.25 0.80 -0.75 4.76 4.73 2qbaU1 ASN 73 HB2 -1.44 0.04 0.15 -0.04 2.88 1.58 2qbaU1 ASN 73 HB3 -1.29 0.09 0.12 -0.04 2.79 1.67 2qbaU1 ASN 73 HD21 -0.30 0.06 -0.22 -0.04 7.03 6.53 2qbaU1 ASN 73 HD22 -0.55 0.10 -0.08 -0.04 7.74 7.17 2qbaU1 ALA 74 H -0.83 0.06 0.03 -0.55 8.40 7.11 2qbaU1 ALA 74 HA -0.34 0.06 0.39 -0.75 4.34 3.69 2qbaU1 ALA 74 HB3 -0.01 0.11 -0.00 -0.04 1.41 1.47 2qbaU1 ALA 75 H -0.29 0.70 -0.69 -0.55 8.40 7.57 2qbaU1 ALA 75 HA -0.13 0.11 0.35 -0.75 4.34 3.93 2qbaU1 ALA 75 HB3 -0.20 0.01 0.05 -0.04 1.41 1.23 2qbaU1 THR 76 H -0.32 -0.42 -0.63 -0.55 8.28 6.37 2qbaU1 THR 76 HA -0.12 0.27 0.64 -0.75 4.39 4.43 2qbaU1 THR 76 HB -0.11 0.04 -0.06 -0.04 4.32 4.15 2qbaU1 THR 76 HG23 -0.10 0.02 -0.24 -0.04 1.22 0.86 2qbaU1 GLY 77 H -0.49 -0.31 -0.13 -0.55 8.43 6.95 2qbaU1 GLY 77 HA2 -1.15 -0.01 0.34 -0.51 4.01 2.69 2qbaU1 GLY 77 HA3 -0.18 0.22 0.54 -0.51 4.01 4.08 2qbaU1 LYS 78 H -0.61 -0.13 0.05 -0.55 8.42 7.17 2qbaU1 LYS 78 HA 0.00 0.21 0.40 -0.75 4.32 4.18 2qbaU1 LYS 78 HB2 -0.10 0.13 -0.56 -0.04 1.87 1.30 2qbaU1 LYS 78 HB3 -0.06 -0.12 -0.08 -0.04 1.79 1.50 2qbaU1 LYS 78 HG2 0.03 0.16 0.09 -0.04 1.46 1.70 2qbaU1 LYS 78 HG3 -0.00 0.05 -0.06 -0.04 1.46 1.41 2qbaU1 LYS 78 HD2 0.03 0.08 -0.03 -0.04 1.69 1.73 2qbaU1 LYS 78 HD3 0.02 -0.19 -0.07 -0.04 1.68 1.40 2qbaU1 LYS 78 HE2 0.06 0.04 -0.05 -0.04 2.99 3.00 2qbaU1 LYS 78 HE3 0.07 0.03 -0.14 -0.04 2.99 2.91 2qbaU1 ALA 79 H 0.02 0.24 -0.11 -0.55 8.40 8.00 2qbaU1 ALA 79 HA 0.19 0.15 0.50 -0.75 4.34 4.43 2qbaU1 ALA 79 HB3 0.12 0.03 -0.37 -0.04 1.41 1.15 2qbaU1 ASP 80 H 0.21 0.15 -0.01 -0.55 8.40 8.20 2qbaU1 ASP 80 HA 0.04 0.10 0.45 -0.75 4.63 4.46 2qbaU1 ASP 80 HB2 0.13 -0.26 0.24 -0.04 2.71 2.78 2qbaU1 ASP 80 HB3 0.06 0.00 -0.08 -0.04 2.70 2.64 2qbaU1 ARG 81 H 0.01 0.37 0.31 -0.55 8.46 8.59 2qbaU1 ARG 81 HA -0.05 0.07 0.36 -0.75 4.34 3.97 2qbaU1 ARG 81 HB2 -0.09 0.03 -0.09 -0.04 1.90 1.71 2qbaU1 ARG 81 HB3 -0.10 -0.16 0.28 -0.04 1.80 1.78 2qbaU1 ARG 81 HG2 -0.03 0.03 0.07 -0.04 1.67 1.70 2qbaU1 ARG 81 HG3 -0.02 0.07 0.12 -0.04 1.67 1.80 2qbaU1 ARG 81 HD2 -0.01 -0.15 -0.14 -0.04 3.22 2.88 2qbaU1 ARG 81 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 2qbaU1 VAL 82 H -0.24 -0.05 0.24 -0.55 8.24 7.65 2qbaU1 VAL 82 HA -0.48 0.09 0.64 -0.75 4.13 3.62 2qbaU1 VAL 82 HB -0.26 -0.11 0.06 -0.04 2.12 1.76 2qbaU1 VAL 82 HG13 -0.74 0.10 -0.08 -0.04 0.97 0.21 2qbaU1 VAL 82 HG23 -0.20 -0.04 -0.12 -0.04 0.95 0.54 2qbaU1 GLY 83 H -0.34 -0.04 0.20 -0.55 8.43 7.70 2qbaU1 GLY 83 HA2 -0.29 -0.00 0.43 -0.51 4.01 3.63 2qbaU1 GLY 83 HA3 -1.30 0.12 0.45 -0.51 4.01 2.77 2qbaU1 PHE 84 H 0.14 0.17 0.19 -0.55 8.34 8.28 2qbaU1 PHE 84 HA 0.06 0.35 0.74 -0.75 4.62 5.02 2qbaU1 PHE 84 HB2 0.02 -0.10 -0.01 -0.04 3.15 3.02 2qbaU1 PHE 84 HB3 0.05 0.03 -0.08 -0.04 3.06 3.02 2qbaU1 PHE 84 HD2 -0.04 -0.10 -0.26 -0.04 7.28 6.84 2qbaU1 PHE 84 HE2 -0.06 -0.09 -0.19 -0.04 7.38 7.00 2qbaU1 PHE 84 HZ -0.06 0.09 -0.71 -0.04 7.32 6.60 2qbaU1 ARG 85 H 0.32 0.82 0.30 -0.55 8.46 9.34 2qbaU1 ARG 85 HA 0.21 -0.06 0.41 -0.75 4.34 4.14 2qbaU1 ARG 85 HB2 0.26 0.36 0.38 -0.04 1.90 2.87 2qbaU1 ARG 85 HB3 0.07 -0.07 -0.07 -0.04 1.80 1.70 2qbaU1 ARG 85 HG2 0.11 -0.02 0.17 -0.04 1.67 1.89 2qbaU1 ARG 85 HG3 0.05 -0.08 0.08 -0.04 1.67 1.69 2qbaU1 ARG 85 HD2 0.04 -0.01 0.11 -0.04 3.22 3.32 2qbaU1 ARG 85 HD3 0.09 -0.55 0.34 -0.04 3.22 3.06 2qbaU1 PHE 86 H 0.14 0.30 0.25 -0.55 8.34 8.48 2qbaU1 PHE 86 HA 0.00 0.01 0.40 -0.75 4.62 4.27 2qbaU1 PHE 86 HB2 0.05 0.22 -0.10 -0.04 3.15 3.28 2qbaU1 PHE 86 HB3 0.05 0.49 -0.10 -0.04 3.06 3.46 2qbaU1 PHE 86 HD2 0.02 0.20 0.04 -0.04 7.28 7.49 2qbaU1 PHE 86 HE2 0.01 0.01 0.04 -0.04 7.38 7.40 2qbaU1 PHE 86 HZ 0.01 0.03 0.03 -0.04 7.32 7.35 2qbaU1 GLU 87 H -2.31 0.07 0.16 -0.55 8.60 5.97 2qbaU1 GLU 87 HA -0.29 0.17 0.74 -0.75 4.29 4.16 2qbaU1 GLU 87 HB2 -0.32 0.00 0.08 -0.04 2.09 1.81 2qbaU1 GLU 87 HB3 -0.46 0.01 0.08 -0.04 1.99 1.58 2qbaU1 GLU 87 HG2 -0.46 0.02 0.03 -0.04 2.34 1.89 2qbaU1 GLU 87 HG3 -2.08 -0.06 0.14 -0.04 2.34 0.30 2qbaU1 ASP 88 H -0.78 0.01 0.03 -0.55 8.40 7.12 2qbaU1 ASP 88 HA -0.01 0.22 0.76 -0.75 4.63 4.84 2qbaU1 ASP 88 HB2 0.20 0.02 0.06 -0.04 2.71 2.95 2qbaU1 ASP 88 HB3 0.40 -0.09 0.03 -0.04 2.70 3.00 2qbaU1 GLY 89 H 0.09 0.12 0.10 -0.55 8.43 8.19 2qbaU1 GLY 89 HA2 0.07 0.10 0.26 -0.51 4.01 3.93 2qbaU1 GLY 89 HA3 0.07 -0.01 0.28 -0.51 4.01 3.84 2qbaU1 LYS 90 H 0.21 -0.08 -0.57 -0.55 8.42 7.42 2qbaU1 LYS 90 HA 0.06 -0.03 0.34 -0.75 4.32 3.93 2qbaU1 LYS 90 HB2 -0.10 0.02 -0.02 -0.04 1.87 1.74 2qbaU1 LYS 90 HB3 -0.11 -0.01 -0.03 -0.04 1.79 1.61 2qbaU1 LYS 90 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 2qbaU1 LYS 90 HG3 0.12 -0.12 -0.01 -0.04 1.46 1.41 2qbaU1 LYS 90 HD2 0.05 0.01 -0.00 -0.04 1.69 1.71 2qbaU1 LYS 90 HD3 0.12 -0.05 -0.00 -0.04 1.68 1.71 2qbaU1 LYS 90 HE2 -0.27 0.00 -0.03 -0.04 2.99 2.65 2qbaU1 LYS 90 HE3 -0.12 0.01 -0.01 -0.04 2.99 2.83 2qbaU1 LYS 91 H 0.09 0.06 0.20 -0.55 8.42 8.21 2qbaU1 LYS 91 HA 0.18 0.08 0.31 -0.75 4.32 4.14 2qbaU1 LYS 91 HB2 0.11 -0.01 0.16 -0.04 1.87 2.09 2qbaU1 LYS 91 HB3 0.26 -0.06 0.01 -0.04 1.79 1.96 2qbaU1 LYS 91 HG2 0.42 -0.01 -0.09 -0.04 1.46 1.75 2qbaU1 LYS 91 HG3 0.17 0.02 0.00 -0.04 1.46 1.61 2qbaU1 LYS 91 HD2 -0.05 -0.00 0.01 -0.04 1.69 1.60 2qbaU1 LYS 91 HD3 -0.16 -0.01 -0.02 -0.04 1.68 1.45 2qbaU1 LYS 91 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 2qbaU1 LYS 91 HE3 0.04 0.02 0.05 -0.04 2.99 3.06 2qbaU1 VAL 92 H 0.06 -0.08 -0.15 -0.55 8.24 7.52 2qbaU1 VAL 92 HA -0.05 -0.12 0.34 -0.75 4.13 3.54 2qbaU1 VAL 92 HB 0.09 0.43 -0.00 -0.04 2.12 2.60 2qbaU1 VAL 92 HG13 -0.10 0.02 -0.10 -0.04 0.97 0.75 2qbaU1 VAL 92 HG23 -0.54 -0.02 -0.35 -0.04 0.95 -0.00 2qbaU1 ARG 93 H -0.14 0.01 0.12 -0.55 8.46 7.91 2qbaU1 ARG 93 HA -0.53 0.39 0.64 -0.75 4.34 4.08 2qbaU1 ARG 93 HB2 -0.32 -0.12 0.06 -0.04 1.90 1.47 2qbaU1 ARG 93 HB3 -0.55 0.06 0.08 -0.04 1.80 1.35 2qbaU1 ARG 93 HG2 -0.79 0.13 -0.05 -0.04 1.67 0.92 2qbaU1 ARG 93 HG3 -0.23 -0.15 -0.04 -0.04 1.67 1.20 2qbaU1 ARG 93 HD2 -0.27 0.04 -0.03 -0.04 3.22 2.92 2qbaU1 ARG 93 HD3 -0.11 0.14 -0.05 -0.04 3.22 3.16 2qbaU1 PHE 94 H -0.70 1.06 0.30 -0.55 8.34 8.44 2qbaU1 PHE 94 HA -0.18 -0.24 0.76 -0.75 4.62 4.21 2qbaU1 PHE 94 HB2 -0.00 -0.23 -0.13 -0.04 3.15 2.75 2qbaU1 PHE 94 HB3 -0.04 0.22 -0.24 -0.04 3.06 2.96 2qbaU1 PHE 94 HD2 -0.03 0.09 -0.33 -0.04 7.28 6.97 2qbaU1 PHE 94 HE2 0.01 -0.00 -0.22 -0.04 7.38 7.13 2qbaU1 PHE 94 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.28 2qbaU1 PHE 95 H 0.12 0.03 0.04 -0.55 8.34 7.98 2qbaU1 PHE 95 HA -0.08 0.28 0.40 -0.75 4.62 4.47 2qbaU1 PHE 95 HB2 0.01 -0.11 0.13 -0.04 3.15 3.14 2qbaU1 PHE 95 HB3 -0.03 -0.05 0.07 -0.04 3.06 3.01 2qbaU1 PHE 95 HD2 -0.03 -0.13 -0.05 -0.04 7.28 7.04 2qbaU1 PHE 95 HE2 -0.03 0.23 -0.03 -0.04 7.38 7.51 2qbaU1 PHE 95 HZ -0.03 0.04 -0.02 -0.04 7.32 7.28 2qbaU1 LYS 96 H 0.01 0.76 0.29 -0.55 8.42 8.92 2qbaU1 LYS 96 HA 0.18 0.08 0.34 -0.75 4.32 4.17 2qbaU1 LYS 96 HB2 0.04 -0.08 -0.04 -0.04 1.87 1.74 2qbaU1 LYS 96 HB3 0.06 -0.04 0.11 -0.04 1.79 1.88 2qbaU1 LYS 96 HG2 -0.10 0.31 -0.02 -0.04 1.46 1.61 2qbaU1 LYS 96 HG3 -0.03 -0.06 -0.12 -0.04 1.46 1.22 2qbaU1 LYS 96 HD2 0.04 0.01 0.03 -0.04 1.69 1.72 2qbaU1 LYS 96 HD3 -0.04 0.09 -0.01 -0.04 1.68 1.67 2qbaU1 LYS 96 HE2 -0.13 0.04 0.06 -0.04 2.99 2.92 2qbaU1 LYS 96 HE3 -0.26 -0.19 0.04 -0.04 2.99 2.55 2qbaU1 SER 97 H 0.09 0.17 0.11 -0.55 8.46 8.28 2qbaU1 SER 97 HA 0.05 0.05 0.37 -0.75 4.49 4.20 2qbaU1 SER 97 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 2qbaU1 SER 97 HB3 0.04 -0.09 -0.26 -0.04 3.93 3.57 2qbaU1 ASN 98 H 0.11 0.34 -0.75 -0.55 8.53 7.68 2qbaU1 ASN 98 HA 0.04 0.22 0.79 -0.75 4.76 5.05 2qbaU1 ASN 98 HB2 0.02 0.02 0.04 -0.04 2.88 2.92 2qbaU1 ASN 98 HB3 0.01 0.04 -0.12 -0.04 2.79 2.69 2qbaU1 ASN 98 HD21 -0.03 -0.12 -0.08 -0.04 7.03 6.76 2qbaU1 ASN 98 HD22 -0.01 0.02 -0.13 -0.04 7.74 7.58 2qbaU1 SER 99 H 0.18 0.11 -0.00 -0.55 8.46 8.21 2qbaU1 SER 99 HA 0.32 0.01 0.13 -0.75 4.49 4.19 2qbaU1 SER 99 HB2 -0.03 0.19 -0.05 -0.04 3.95 4.02 2qbaU1 SER 99 HB3 -0.22 0.01 0.07 -0.04 3.93 3.75 2qbaU1 GLU 100 H 0.21 0.13 -0.32 -0.55 8.60 8.07 2qbaU1 GLU 100 HA 0.09 0.16 0.25 -0.75 4.29 4.04 2qbaU1 GLU 100 HB2 0.08 -0.01 0.01 -0.04 2.09 2.12 2qbaU1 GLU 100 HB3 0.39 -0.16 -0.05 -0.04 1.99 2.12 2qbaU1 GLU 100 HG2 -0.08 -0.07 -0.01 -0.04 2.34 2.13 2qbaU1 GLU 100 HG3 0.09 0.07 -0.06 -0.04 2.34 2.40 2qbaU1 THR 101 H 0.27 -0.16 -0.56 -0.55 8.28 7.28 2qbaU1 THR 101 HA 0.17 0.12 0.49 -0.75 4.39 4.42 2qbaU1 THR 101 HB 0.09 0.12 0.03 -0.04 4.32 4.52 2qbaU1 THR 101 HG23 0.05 0.02 -0.03 -0.04 1.22 1.22 2qbaU1 ILE 102 H -0.07 0.01 -0.04 -0.55 8.25 7.60 2qbaU1 ILE 102 HA 0.36 0.06 0.10 -0.75 4.18 3.95 2qbaU1 ILE 102 HB -0.42 -0.05 -0.01 -0.04 1.89 1.38 2qbaU1 ILE 102 HG12 -0.04 -0.05 0.01 -0.04 1.49 1.37 2qbaU1 ILE 102 HG13 0.04 0.03 0.04 -0.04 1.21 1.28 2qbaU1 ILE 102 HG23 -0.19 0.08 -0.04 -0.04 0.93 0.74 2qbaU1 ILE 102 HD13 0.31 0.01 0.02 -0.04 0.88 1.17