============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 28 0.900 122.092 202.101-118.757 -99.200 -91.000 HIS 33 0.900 131.682 203.441-116.188 -99.200 -91.000 TYR 35 0.840 126.636 204.847-119.785 -99.200 -91.000 TYR 63 0.840 132.972 202.671-108.040 -99.200 -91.000 PHE 91 1.000 115.209 211.050-114.264 -99.200 -91.000 PHE 96 1.000 118.198 201.294-114.640 -99.200 -91.000 TYR 98 0.840 112.879 210.016-108.342 -99.200 -91.000 HIS 99 0.900 116.358 203.808-103.329 -99.200 -91.000 PHE 116 1.000 113.994 216.956-113.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbcO1 ASP 2 HA -0.01 -0.01 0.26 -0.75 4.63 4.11 2qbcO1 ASP 2 HB2 -0.01 0.12 0.10 -0.04 2.71 2.88 2qbcO1 ASP 2 HB3 -0.01 -0.23 0.16 -0.04 2.70 2.58 2qbcO1 LYS 3 H -0.01 0.18 0.11 -0.55 8.42 8.16 2qbcO1 LYS 3 HA -0.02 0.08 0.36 -0.75 4.32 3.98 2qbcO1 LYS 3 HB2 0.00 0.03 0.08 -0.04 1.87 1.94 2qbcO1 LYS 3 HB3 0.00 0.05 0.15 -0.04 1.79 1.95 2qbcO1 LYS 3 HG2 0.00 -0.07 -0.01 -0.04 1.46 1.34 2qbcO1 LYS 3 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 2qbcO1 LYS 3 HD2 0.01 0.06 0.08 -0.04 1.69 1.80 2qbcO1 LYS 3 HD3 0.00 -0.10 0.18 -0.04 1.68 1.72 2qbcO1 LYS 3 HE2 0.01 -0.05 0.04 -0.04 2.99 2.95 2qbcO1 LYS 3 HE3 0.01 0.03 0.03 -0.04 2.99 3.03 2qbcO1 LYS 4 H -0.01 -0.00 -0.56 -0.55 8.42 7.29 2qbcO1 LYS 4 HA -0.05 0.12 0.59 -0.75 4.32 4.23 2qbcO1 LYS 4 HB2 -0.00 -0.00 0.05 -0.04 1.87 1.88 2qbcO1 LYS 4 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.78 2qbcO1 LYS 4 HG2 -0.02 0.02 -0.17 -0.04 1.46 1.25 2qbcO1 LYS 4 HG3 -0.02 0.01 0.02 -0.04 1.46 1.44 2qbcO1 LYS 4 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 2qbcO1 LYS 4 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 2qbcO1 LYS 4 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 2qbcO1 LYS 4 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.96 2qbcO1 SER 5 H -0.02 0.07 0.02 -0.55 8.46 7.98 2qbcO1 SER 5 HA -0.03 -0.01 0.34 -0.75 4.49 4.03 2qbcO1 SER 5 HB2 -0.02 0.18 0.08 -0.04 3.95 4.15 2qbcO1 SER 5 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.94 2qbcO1 ALA 6 H -0.04 0.37 -0.64 -0.55 8.40 7.54 2qbcO1 ALA 6 HA -0.04 0.04 0.40 -0.75 4.34 3.98 2qbcO1 ALA 6 HB3 -0.04 0.03 0.03 -0.04 1.41 1.38 2qbcO1 ARG 7 H -0.11 0.32 0.07 -0.55 8.46 8.19 2qbcO1 ARG 7 HA -0.17 0.02 0.38 -0.75 4.34 3.81 2qbcO1 ARG 7 HB2 -0.28 0.01 0.20 -0.04 1.90 1.79 2qbcO1 ARG 7 HB3 -0.24 0.04 0.19 -0.04 1.80 1.75 2qbcO1 ARG 7 HG2 -0.43 0.04 -0.20 -0.04 1.67 1.04 2qbcO1 ARG 7 HG3 -0.64 -0.03 -0.06 -0.04 1.67 0.90 2qbcO1 ARG 7 HD2 -1.97 0.09 0.05 -0.04 3.22 1.35 2qbcO1 ARG 7 HD3 -1.18 -0.07 0.03 -0.04 3.22 1.97 2qbcO1 ILE 8 H -0.12 0.41 -0.29 -0.55 8.25 7.71 2qbcO1 ILE 8 HA -0.10 -0.00 0.28 -0.75 4.18 3.60 2qbcO1 ILE 8 HB -0.05 0.08 0.12 -0.04 1.89 1.99 2qbcO1 ILE 8 HG12 -0.06 -0.05 -0.01 -0.04 1.49 1.32 2qbcO1 ILE 8 HG13 -0.08 0.36 0.02 -0.04 1.21 1.48 2qbcO1 ILE 8 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.74 2qbcO1 ILE 8 HD13 -0.03 -0.05 -0.13 -0.04 0.88 0.63 2qbcO1 ARG 9 H -0.06 0.44 0.02 -0.55 8.46 8.31 2qbcO1 ARG 9 HA -0.04 -0.03 0.42 -0.75 4.34 3.93 2qbcO1 ARG 9 HB2 -0.03 -0.05 0.07 -0.04 1.90 1.85 2qbcO1 ARG 9 HB3 -0.03 0.03 0.17 -0.04 1.80 1.92 2qbcO1 ARG 9 HG2 -0.03 -0.00 0.11 -0.04 1.67 1.70 2qbcO1 ARG 9 HG3 -0.05 0.37 0.22 -0.04 1.67 2.17 2qbcO1 ARG 9 HD2 -0.03 -0.03 -0.37 -0.04 3.22 2.74 2qbcO1 ARG 9 HD3 -0.03 -0.04 -0.06 -0.04 3.22 3.06 2qbcO1 ARG 10 H -0.07 0.54 -0.23 -0.55 8.46 8.15 2qbcO1 ARG 10 HA -0.04 -0.02 0.36 -0.75 4.34 3.89 2qbcO1 ARG 10 HB2 -0.10 0.11 0.11 -0.04 1.90 1.99 2qbcO1 ARG 10 HB3 -0.05 -0.09 0.09 -0.04 1.80 1.71 2qbcO1 ARG 10 HG2 -0.05 -0.07 -0.03 -0.04 1.67 1.48 2qbcO1 ARG 10 HG3 -0.08 0.46 -0.16 -0.04 1.67 1.85 2qbcO1 ARG 10 HD2 -0.10 0.12 0.07 -0.04 3.22 3.27 2qbcO1 ARG 10 HD3 -0.05 -0.05 -0.02 -0.04 3.22 3.06 2qbcO1 ALA 11 H -0.08 0.68 -0.30 -0.55 8.40 8.14 2qbcO1 ALA 11 HA -0.06 -0.00 0.79 -0.75 4.34 4.32 2qbcO1 ALA 11 HB3 -0.10 0.02 -0.10 -0.04 1.41 1.20 2qbcO1 THR 12 H -0.05 0.45 0.05 -0.55 8.28 8.18 2qbcO1 THR 12 HA -0.03 0.01 0.28 -0.75 4.39 3.89 2qbcO1 THR 12 HB -0.03 0.14 0.12 -0.04 4.32 4.51 2qbcO1 THR 12 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 2qbcO1 ARG 13 H -0.03 0.21 -0.75 -0.55 8.46 7.33 2qbcO1 ARG 13 HA -0.02 0.09 0.41 -0.75 4.34 4.07 2qbcO1 ARG 13 HB2 -0.02 0.08 0.07 -0.04 1.90 1.98 2qbcO1 ARG 13 HB3 -0.03 -0.03 0.17 -0.04 1.80 1.88 2qbcO1 ARG 13 HG2 -0.02 0.02 0.03 -0.04 1.67 1.66 2qbcO1 ARG 13 HG3 -0.02 -0.03 -0.17 -0.04 1.67 1.41 2qbcO1 ARG 13 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 2qbcO1 ARG 13 HD3 -0.01 0.03 0.00 -0.04 3.22 3.19 2qbcO1 ALA 14 H -0.03 0.21 0.11 -0.55 8.40 8.14 2qbcO1 ALA 14 HA -0.02 0.03 0.43 -0.75 4.34 4.03 2qbcO1 ALA 14 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 2qbcO1 ARG 15 H -0.04 0.74 -0.37 -0.55 8.46 8.24 2qbcO1 ARG 15 HA -0.03 -0.00 0.40 -0.75 4.34 3.96 2qbcO1 ARG 15 HB2 -0.04 0.12 -0.09 -0.04 1.90 1.85 2qbcO1 ARG 15 HB3 -0.03 -0.00 0.09 -0.04 1.80 1.82 2qbcO1 ARG 15 HG2 -0.05 -0.09 -0.01 -0.04 1.67 1.47 2qbcO1 ARG 15 HG3 -0.05 -0.00 -0.08 -0.04 1.67 1.49 2qbcO1 ARG 15 HD2 -0.04 0.04 -0.09 -0.04 3.22 3.09 2qbcO1 ARG 15 HD3 -0.03 0.02 -0.00 -0.04 3.22 3.16 2qbcO1 ARG 16 H -0.02 0.36 -0.64 -0.55 8.46 7.62 2qbcO1 ARG 16 HA -0.01 0.15 0.94 -0.75 4.34 4.66 2qbcO1 ARG 16 HB2 -0.02 0.34 0.17 -0.04 1.90 2.36 2qbcO1 ARG 16 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.84 2qbcO1 ARG 16 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.64 2qbcO1 ARG 16 HG3 -0.01 -0.08 0.06 -0.04 1.67 1.60 2qbcO1 ARG 16 HD2 -0.01 -0.04 0.05 -0.04 3.22 3.18 2qbcO1 ARG 16 HD3 -0.01 0.01 0.15 -0.04 3.22 3.33 2qbcO1 LYS 17 H -0.01 0.23 0.16 -0.55 8.42 8.25 2qbcO1 LYS 17 HA -0.01 0.08 0.49 -0.75 4.32 4.13 2qbcO1 LYS 17 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.94 2qbcO1 LYS 17 HB3 -0.01 0.04 0.01 -0.04 1.79 1.79 2qbcO1 LYS 17 HG2 -0.01 0.01 0.05 -0.04 1.46 1.47 2qbcO1 LYS 17 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.42 2qbcO1 LYS 17 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2qbcO1 LYS 17 HD3 -0.00 -0.00 0.12 -0.04 1.68 1.76 2qbcO1 LYS 17 HE2 0.00 0.02 0.00 -0.04 2.99 2.98 2qbcO1 LYS 17 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 2qbcO1 LEU 18 H -0.01 0.26 -0.28 -0.55 8.37 7.79 2qbcO1 LEU 18 HA -0.01 0.10 0.46 -0.75 4.35 4.15 2qbcO1 LEU 18 HB2 -0.02 0.25 0.13 -0.04 1.64 1.96 2qbcO1 LEU 18 HB3 -0.02 0.06 -0.12 -0.04 1.64 1.53 2qbcO1 LEU 18 HG -0.01 0.06 -0.13 -0.04 1.64 1.51 2qbcO1 LEU 18 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.78 2qbcO1 LEU 18 HD23 -0.04 -0.03 -0.23 -0.04 0.89 0.55 2qbcO1 GLN 19 H -0.01 0.08 -0.37 -0.55 8.47 7.62 2qbcO1 GLN 19 HA -0.01 0.13 0.42 -0.75 4.36 4.15 2qbcO1 GLN 19 HB2 -0.01 0.07 0.13 -0.04 2.15 2.30 2qbcO1 GLN 19 HB3 -0.01 0.04 0.20 -0.04 2.02 2.21 2qbcO1 GLN 19 HG2 -0.00 -0.00 -0.30 -0.04 2.40 2.05 2qbcO1 GLN 19 HG3 -0.01 0.02 0.00 -0.04 2.39 2.37 2qbcO1 GLN 19 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.89 2qbcO1 GLN 19 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 2qbcO1 GLU 20 H -0.01 0.65 -0.08 -0.55 8.60 8.62 2qbcO1 GLU 20 HA -0.00 0.01 0.37 -0.75 4.29 3.92 2qbcO1 GLU 20 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.13 2qbcO1 GLU 20 HB3 -0.00 0.01 0.17 -0.04 1.99 2.12 2qbcO1 GLU 20 HG2 -0.00 -0.01 -0.07 -0.04 2.34 2.22 2qbcO1 GLU 20 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.22 2qbcO1 LEU 21 H -0.00 0.28 -0.56 -0.55 8.37 7.53 2qbcO1 LEU 21 HA 0.00 -0.00 0.39 -0.75 4.35 3.99 2qbcO1 LEU 21 HB2 0.00 0.09 0.09 -0.04 1.64 1.78 2qbcO1 LEU 21 HB3 0.01 -0.04 0.02 -0.04 1.64 1.58 2qbcO1 LEU 21 HG 0.00 0.01 0.06 -0.04 1.64 1.67 2qbcO1 LEU 21 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 2qbcO1 LEU 21 HD23 0.01 -0.02 0.02 -0.04 0.89 0.85 2qbcO1 GLY 22 H -0.00 0.42 -0.93 -0.55 8.43 7.37 2qbcO1 GLY 22 HA2 0.00 0.01 0.36 -0.51 4.01 3.86 2qbcO1 GLY 22 HA3 0.00 -0.06 0.31 -0.51 4.01 3.75 2qbcO1 ALA 23 H 0.00 0.29 0.09 -0.55 8.40 8.23 2qbcO1 ALA 23 HA 0.01 0.02 0.55 -0.75 4.34 4.16 2qbcO1 ALA 23 HB3 0.01 0.06 -0.13 -0.04 1.41 1.31 2qbcO1 THR 24 H 0.01 0.16 0.15 -0.55 8.28 8.05 2qbcO1 THR 24 HA 0.00 0.14 0.39 -0.75 4.39 4.17 2qbcO1 THR 24 HB 0.01 -0.10 0.08 -0.04 4.32 4.27 2qbcO1 THR 24 HG23 0.01 -0.02 0.06 -0.04 1.22 1.23 2qbcO1 ARG 25 H -0.01 0.28 0.25 -0.55 8.46 8.44 2qbcO1 ARG 25 HA -0.02 0.13 1.05 -0.75 4.34 4.75 2qbcO1 ARG 25 HB2 -0.04 -0.10 0.01 -0.04 1.90 1.74 2qbcO1 ARG 25 HB3 -0.02 0.05 -0.09 -0.04 1.80 1.70 2qbcO1 ARG 25 HG2 -0.01 0.13 0.12 -0.04 1.67 1.87 2qbcO1 ARG 25 HG3 -0.02 -0.16 -0.01 -0.04 1.67 1.44 2qbcO1 ARG 25 HD2 -0.05 -0.11 -0.07 -0.04 3.22 2.96 2qbcO1 ARG 25 HD3 -0.02 0.07 -0.06 -0.04 3.22 3.17 2qbcO1 LEU 26 H -0.02 0.64 0.25 -0.55 8.37 8.69 2qbcO1 LEU 26 HA 0.02 0.19 0.68 -0.75 4.35 4.49 2qbcO1 LEU 26 HB2 -0.07 0.03 -0.13 -0.04 1.64 1.44 2qbcO1 LEU 26 HB3 0.18 -0.09 0.09 -0.04 1.64 1.78 2qbcO1 LEU 26 HG 0.25 -0.05 -0.08 -0.04 1.64 1.72 2qbcO1 LEU 26 HD13 0.05 0.03 -0.32 -0.04 0.93 0.66 2qbcO1 LEU 26 HD23 -0.11 0.00 -0.15 -0.04 0.89 0.60 2qbcO1 VAL 27 H 0.00 0.28 -0.13 -0.55 8.24 7.84 2qbcO1 VAL 27 HA -0.06 -0.01 0.44 -0.75 4.13 3.74 2qbcO1 VAL 27 HB 0.03 -0.01 0.18 -0.04 2.12 2.28 2qbcO1 VAL 27 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.86 2qbcO1 VAL 27 HG23 -0.01 0.02 0.08 -0.04 0.95 1.00 2qbcO1 VAL 28 H -0.12 0.37 0.32 -0.55 8.24 8.26 2qbcO1 VAL 28 HA 0.14 0.09 0.85 -0.75 4.13 4.44 2qbcO1 VAL 28 HB 0.26 0.07 0.04 -0.04 2.12 2.46 2qbcO1 VAL 28 HG13 -0.14 0.05 -0.11 -0.04 0.97 0.73 2qbcO1 VAL 28 HG23 0.20 0.02 0.02 -0.04 0.95 1.15 2qbcO1 HIS 29 H 0.18 0.41 0.12 -0.55 8.41 8.58 2qbcO1 HIS 29 HA 0.20 0.23 0.76 -0.75 4.63 5.07 2qbcO1 HIS 29 HB2 0.03 0.11 -0.25 -0.04 3.26 3.11 2qbcO1 HIS 29 HB3 -0.01 -0.17 -0.07 -0.04 3.20 2.91 2qbcO1 HIS 29 HD2 -0.00 0.05 -0.04 -0.04 6.97 6.93 2qbcO1 HIS 29 HE1 -0.08 -0.01 -0.22 -0.04 7.75 7.39 2qbcO1 ARG 30 H -0.84 0.31 0.17 -0.55 8.46 7.54 2qbcO1 ARG 30 HA -0.09 0.12 1.00 -0.75 4.34 4.62 2qbcO1 ARG 30 HB2 -0.64 -0.01 -0.11 -0.04 1.90 1.10 2qbcO1 ARG 30 HB3 -1.86 0.02 0.06 -0.04 1.80 -0.02 2qbcO1 ARG 30 HG2 -0.19 0.15 -0.08 -0.04 1.67 1.51 2qbcO1 ARG 30 HG3 -0.22 -0.08 0.03 -0.04 1.67 1.36 2qbcO1 ARG 30 HD2 -0.26 0.02 -0.15 -0.04 3.22 2.79 2qbcO1 ARG 30 HD3 -0.11 0.03 -0.08 -0.04 3.22 3.02 2qbcO1 THR 31 H 0.03 0.60 0.26 -0.55 8.28 8.62 2qbcO1 THR 31 HA 0.08 0.21 0.80 -0.75 4.39 4.73 2qbcO1 THR 31 HB 0.18 0.09 -0.03 -0.04 4.32 4.52 2qbcO1 THR 31 HG23 0.21 -0.01 -0.23 -0.04 1.22 1.15 2qbcO1 PRO 32 HA 0.04 0.07 0.41 -0.51 4.44 4.45 2qbcO1 PRO 32 HB2 0.05 -0.02 0.08 -0.04 2.28 2.35 2qbcO1 PRO 32 HB3 0.05 0.07 0.10 -0.04 2.02 2.19 2qbcO1 PRO 32 HG2 0.05 0.05 0.10 -0.04 2.03 2.19 2qbcO1 PRO 32 HG3 0.05 0.05 0.11 -0.04 2.03 2.20 2qbcO1 PRO 32 HD2 0.07 0.07 0.21 -0.04 3.68 3.99 2qbcO1 PRO 32 HD3 0.07 0.16 0.22 -0.04 3.65 4.07 2qbcO1 ARG 33 H 0.02 -0.09 -0.27 -0.55 8.46 7.57 2qbcO1 ARG 33 HA -0.13 0.33 0.97 -0.75 4.34 4.76 2qbcO1 ARG 33 HB2 -0.07 -0.09 0.04 -0.04 1.90 1.74 2qbcO1 ARG 33 HB3 -0.56 -0.01 -0.11 -0.04 1.80 1.07 2qbcO1 ARG 33 HG2 -0.06 -0.01 -0.02 -0.04 1.67 1.54 2qbcO1 ARG 33 HG3 -0.07 0.07 0.04 -0.04 1.67 1.67 2qbcO1 ARG 33 HD2 0.06 0.08 -0.34 -0.04 3.22 2.98 2qbcO1 ARG 33 HD3 0.03 -0.06 -0.09 -0.04 3.22 3.05 2qbcO1 HIS 34 H 0.08 -0.08 -0.09 -0.55 8.41 7.78 2qbcO1 HIS 34 HA -0.05 0.22 0.83 -0.75 4.63 4.87 2qbcO1 HIS 34 HB2 0.32 -0.00 -0.07 -0.04 3.26 3.47 2qbcO1 HIS 34 HB3 0.08 -0.18 0.03 -0.04 3.20 3.08 2qbcO1 HIS 34 HD2 0.07 -0.02 -0.10 -0.04 6.97 6.88 2qbcO1 HIS 34 HE1 -0.07 0.11 -0.11 -0.04 7.75 7.64 2qbcO1 ILE 35 H 0.19 0.13 0.12 -0.55 8.25 8.14 2qbcO1 ILE 35 HA 0.21 0.17 0.79 -0.75 4.18 4.60 2qbcO1 ILE 35 HB 0.04 -0.17 0.08 -0.04 1.89 1.80 2qbcO1 ILE 35 HG12 0.02 0.20 -0.26 -0.04 1.49 1.41 2qbcO1 ILE 35 HG13 0.00 -0.15 0.03 -0.04 1.21 1.05 2qbcO1 ILE 35 HG23 0.06 0.04 -0.12 -0.04 0.93 0.87 2qbcO1 ILE 35 HD13 -0.03 0.01 0.19 -0.04 0.88 1.01 2qbcO1 TYR 36 H 0.41 0.46 0.17 -0.55 8.29 8.77 2qbcO1 TYR 36 HA 0.01 0.06 0.99 -0.75 4.56 4.86 2qbcO1 TYR 36 HB2 0.04 0.03 -0.02 -0.04 3.06 3.08 2qbcO1 TYR 36 HB3 -0.01 -0.01 0.06 -0.04 2.98 2.98 2qbcO1 TYR 36 HD2 -0.03 -0.10 -0.27 -0.04 7.15 6.71 2qbcO1 TYR 36 HE2 -0.05 0.00 -0.14 -0.04 6.85 6.61 2qbcO1 ALA 37 H 0.13 0.10 0.02 -0.55 8.40 8.10 2qbcO1 ALA 37 HA 0.13 0.19 0.50 -0.75 4.34 4.41 2qbcO1 ALA 37 HB3 0.10 0.09 -0.09 -0.04 1.41 1.47 2qbcO1 GLN 38 H 0.08 0.69 0.13 -0.55 8.47 8.83 2qbcO1 GLN 38 HA 0.04 0.17 0.82 -0.75 4.36 4.63 2qbcO1 GLN 38 HB2 0.03 0.06 0.03 -0.04 2.15 2.23 2qbcO1 GLN 38 HB3 0.05 -0.09 -0.14 -0.04 2.02 1.80 2qbcO1 GLN 38 HG2 0.07 0.10 0.03 -0.04 2.40 2.56 2qbcO1 GLN 38 HG3 0.04 -0.02 -0.12 -0.04 2.39 2.25 2qbcO1 GLN 38 HE21 0.05 0.00 -0.10 -0.04 6.97 6.88 2qbcO1 GLN 38 HE22 0.08 -0.02 -0.13 -0.04 7.69 7.58 2qbcO1 VAL 39 H 0.02 0.52 0.23 -0.55 8.24 8.47 2qbcO1 VAL 39 HA 0.02 0.36 1.05 -0.75 4.13 4.80 2qbcO1 VAL 39 HB 0.02 -0.17 0.21 -0.04 2.12 2.13 2qbcO1 VAL 39 HG13 0.01 0.02 -0.24 -0.04 0.97 0.72 2qbcO1 VAL 39 HG23 0.01 0.00 -0.21 -0.04 0.95 0.71 2qbcO1 ILE 40 H 0.01 0.28 0.24 -0.55 8.25 8.23 2qbcO1 ILE 40 HA 0.01 -0.02 0.77 -0.75 4.18 4.18 2qbcO1 ILE 40 HB 0.00 -0.00 0.09 -0.04 1.89 1.94 2qbcO1 ILE 40 HG12 0.01 -0.03 -0.16 -0.04 1.49 1.28 2qbcO1 ILE 40 HG13 0.02 -0.06 -0.13 -0.04 1.21 1.00 2qbcO1 ILE 40 HG23 0.00 0.06 -0.31 -0.04 0.93 0.64 2qbcO1 ILE 40 HD13 0.01 0.02 -0.04 -0.04 0.88 0.82 2qbcO1 ALA 41 H 0.00 0.82 0.31 -0.55 8.40 8.99 2qbcO1 ALA 41 HA 0.00 0.10 0.36 -0.75 4.34 4.05 2qbcO1 ALA 41 HB3 0.00 -0.04 0.09 -0.04 1.41 1.43 2qbcO1 PRO 42 HA -0.00 0.23 0.13 -0.51 4.44 4.29 2qbcO1 PRO 42 HB2 0.00 -0.03 0.04 -0.04 2.28 2.26 2qbcO1 PRO 42 HB3 0.00 0.08 -0.12 -0.04 2.02 1.94 2qbcO1 PRO 42 HG2 0.00 0.11 0.04 -0.04 2.03 2.14 2qbcO1 PRO 42 HG3 0.00 -0.05 -0.01 -0.04 2.03 1.94 2qbcO1 PRO 42 HD2 0.00 0.07 0.18 -0.04 3.68 3.90 2qbcO1 PRO 42 HD3 0.00 0.15 0.20 -0.04 3.65 3.96 2qbcO1 ASN 43 H 0.00 0.09 -0.13 -0.55 8.53 7.94 2qbcO1 ASN 43 HA -0.00 0.15 0.38 -0.75 4.76 4.53 2qbcO1 ASN 43 HB2 -0.00 0.02 0.09 -0.04 2.88 2.94 2qbcO1 ASN 43 HB3 -0.00 0.07 0.09 -0.04 2.79 2.91 2qbcO1 ASN 43 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 2qbcO1 ASN 43 HD22 0.00 0.07 0.03 -0.04 7.74 7.79 2qbcO1 GLY 44 H -0.00 0.46 -1.02 -0.55 8.43 7.32 2qbcO1 GLY 44 HA2 -0.00 0.07 0.16 -0.51 4.01 3.72 2qbcO1 GLY 44 HA3 -0.00 0.06 0.29 -0.51 4.01 3.84 2qbcO1 SER 45 H 0.00 -0.12 -0.66 -0.55 8.46 7.14 2qbcO1 SER 45 HA 0.00 0.18 0.68 -0.75 4.49 4.60 2qbcO1 SER 45 HB2 0.00 -0.14 0.07 -0.04 3.95 3.83 2qbcO1 SER 45 HB3 0.00 -0.00 -0.02 -0.04 3.93 3.87 2qbcO1 GLU 46 H 0.00 0.00 0.05 -0.55 8.60 8.11 2qbcO1 GLU 46 HA 0.00 0.17 0.75 -0.75 4.29 4.47 2qbcO1 GLU 46 HB2 0.00 0.16 0.04 -0.04 2.09 2.26 2qbcO1 GLU 46 HB3 0.00 0.02 0.05 -0.04 1.99 2.02 2qbcO1 GLU 46 HG2 0.00 -0.15 0.10 -0.04 2.34 2.25 2qbcO1 GLU 46 HG3 0.00 0.09 -0.01 -0.04 2.34 2.38 2qbcO1 VAL 47 H 0.00 0.15 0.15 -0.55 8.24 8.00 2qbcO1 VAL 47 HA 0.01 0.05 0.77 -0.75 4.13 4.20 2qbcO1 VAL 47 HB 0.01 0.02 -0.07 -0.04 2.12 2.04 2qbcO1 VAL 47 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.74 2qbcO1 VAL 47 HG23 0.01 0.01 -0.09 -0.04 0.95 0.83 2qbcO1 LEU 48 H 0.01 0.54 0.28 -0.55 8.37 8.66 2qbcO1 LEU 48 HA 0.01 0.18 0.98 -0.75 4.35 4.75 2qbcO1 LEU 48 HB2 0.01 -0.02 0.23 -0.04 1.64 1.82 2qbcO1 LEU 48 HB3 0.01 -0.00 0.03 -0.04 1.64 1.64 2qbcO1 LEU 48 HG 0.01 -0.02 -0.17 -0.04 1.64 1.41 2qbcO1 LEU 48 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 2qbcO1 LEU 48 HD23 0.01 0.02 -0.17 -0.04 0.89 0.71 2qbcO1 VAL 49 H 0.01 0.16 0.31 -0.55 8.24 8.17 2qbcO1 VAL 49 HA 0.01 0.25 0.90 -0.75 4.13 4.53 2qbcO1 VAL 49 HB 0.01 0.02 0.01 -0.04 2.12 2.12 2qbcO1 VAL 49 HG13 0.01 0.02 -0.24 -0.04 0.97 0.72 2qbcO1 VAL 49 HG23 0.02 0.00 -0.11 -0.04 0.95 0.82 2qbcO1 ALA 50 H 0.00 0.32 0.22 -0.55 8.40 8.40 2qbcO1 ALA 50 HA 0.02 0.23 0.85 -0.75 4.34 4.68 2qbcO1 ALA 50 HB3 -0.00 -0.02 -0.03 -0.04 1.41 1.32 2qbcO1 ALA 51 H -0.00 0.35 0.11 -0.55 8.40 8.30 2qbcO1 ALA 51 HA -0.03 0.01 0.45 -0.75 4.34 4.02 2qbcO1 ALA 51 HB3 0.00 0.07 0.06 -0.04 1.41 1.50 2qbcO1 SER 52 H -0.10 0.18 0.18 -0.55 8.46 8.17 2qbcO1 SER 52 HA -0.12 0.35 1.14 -0.75 4.49 5.10 2qbcO1 SER 52 HB2 -0.79 -0.07 0.06 -0.04 3.95 3.10 2qbcO1 SER 52 HB3 -0.31 -0.04 0.12 -0.04 3.93 3.66 2qbcO1 THR 53 H -0.12 0.56 0.29 -0.55 8.28 8.46 2qbcO1 THR 53 HA -0.06 0.08 0.26 -0.75 4.39 3.92 2qbcO1 THR 53 HB 0.02 0.07 0.10 -0.04 4.32 4.47 2qbcO1 THR 53 HG23 -0.00 0.11 0.18 -0.04 1.22 1.47 2qbcO1 VAL 54 H -0.39 -0.08 -0.71 -0.55 8.24 6.51 2qbcO1 VAL 54 HA -0.29 0.10 0.34 -0.75 4.13 3.53 2qbcO1 VAL 54 HB -0.57 -0.05 -0.01 -0.04 2.12 1.44 2qbcO1 VAL 54 HG13 -0.33 -0.01 -0.07 -0.04 0.97 0.52 2qbcO1 VAL 54 HG23 -0.21 0.01 -0.08 -0.04 0.95 0.63 2qbcO1 GLU 55 H -0.16 0.34 -0.04 -0.55 8.60 8.18 2qbcO1 GLU 55 HA -0.08 0.03 0.42 -0.75 4.29 3.90 2qbcO1 GLU 55 HB2 -0.07 0.00 0.10 -0.04 2.09 2.08 2qbcO1 GLU 55 HB3 -0.05 -0.01 0.03 -0.04 1.99 1.92 2qbcO1 GLU 55 HG2 -0.09 0.04 0.04 -0.04 2.34 2.30 2qbcO1 GLU 55 HG3 -0.12 -0.05 0.17 -0.04 2.34 2.29 2qbcO1 LYS 56 H -0.04 0.16 0.22 -0.55 8.42 8.20 2qbcO1 LYS 56 HA -0.03 0.14 0.34 -0.75 4.32 4.02 2qbcO1 LYS 56 HB2 -0.02 -0.01 0.20 -0.04 1.87 1.99 2qbcO1 LYS 56 HB3 -0.02 0.02 0.01 -0.04 1.79 1.76 2qbcO1 LYS 56 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.41 2qbcO1 LYS 56 HG3 -0.02 0.05 0.06 -0.04 1.46 1.51 2qbcO1 LYS 56 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 2qbcO1 LYS 56 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.64 2qbcO1 LYS 56 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 2qbcO1 LYS 56 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 2qbcO1 ALA 57 H -0.03 0.09 -0.12 -0.55 8.40 7.80 2qbcO1 ALA 57 HA -0.01 0.06 0.30 -0.75 4.34 3.92 2qbcO1 ALA 57 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 2qbcO1 ILE 58 H -0.03 0.27 -0.60 -0.55 8.25 7.34 2qbcO1 ILE 58 HA -0.02 0.12 0.72 -0.75 4.18 4.24 2qbcO1 ILE 58 HB -0.04 0.06 -0.10 -0.04 1.89 1.77 2qbcO1 ILE 58 HG12 -0.03 0.02 -0.16 -0.04 1.49 1.29 2qbcO1 ILE 58 HG13 -0.04 -0.05 -0.09 -0.04 1.21 1.00 2qbcO1 ILE 58 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 2qbcO1 ILE 58 HD13 -0.05 0.07 -0.17 -0.04 0.88 0.69 2qbcO1 ALA 59 H -0.03 0.52 0.10 -0.55 8.40 8.44 2qbcO1 ALA 59 HA -0.01 -0.09 0.33 -0.75 4.34 3.81 2qbcO1 ALA 59 HB3 -0.01 0.08 0.04 -0.04 1.41 1.48 2qbcO1 GLU 60 H -0.01 0.42 -0.60 -0.55 8.60 7.87 2qbcO1 GLU 60 HA -0.00 0.06 0.41 -0.75 4.29 4.01 2qbcO1 GLU 60 HB2 -0.01 -0.08 0.06 -0.04 2.09 2.02 2qbcO1 GLU 60 HB3 -0.00 -0.02 -0.03 -0.04 1.99 1.90 2qbcO1 GLU 60 HG2 -0.01 0.30 -0.35 -0.04 2.34 2.24 2qbcO1 GLU 60 HG3 -0.01 -0.06 -0.14 -0.04 2.34 2.09 2qbcO1 GLN 61 H -0.00 0.16 -0.00 -0.55 8.47 8.08 2qbcO1 GLN 61 HA 0.00 0.04 0.33 -0.75 4.36 3.98 2qbcO1 GLN 61 HB2 -0.00 0.04 0.06 -0.04 2.15 2.21 2qbcO1 GLN 61 HB3 -0.00 -0.05 0.08 -0.04 2.02 2.01 2qbcO1 GLN 61 HG2 -0.00 -0.00 0.09 -0.04 2.40 2.44 2qbcO1 GLN 61 HG3 -0.00 -0.01 0.05 -0.04 2.39 2.39 2qbcO1 GLN 61 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 2qbcO1 GLN 61 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 2qbcO1 LEU 62 H -0.00 0.24 -0.81 -0.55 8.37 7.24 2qbcO1 LEU 62 HA 0.00 -0.10 0.44 -0.75 4.35 3.95 2qbcO1 LEU 62 HB2 -0.01 0.13 -0.04 -0.04 1.64 1.68 2qbcO1 LEU 62 HB3 -0.01 -0.14 -0.29 -0.04 1.64 1.15 2qbcO1 LEU 62 HG -0.02 -0.06 -0.30 -0.04 1.64 1.22 2qbcO1 LEU 62 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.81 2qbcO1 LEU 62 HD23 -0.01 0.05 -0.10 -0.04 0.89 0.80 2qbcO1 LYS 63 H 0.02 0.02 0.14 -0.55 8.42 8.05 2qbcO1 LYS 63 HA 0.04 0.13 0.41 -0.75 4.32 4.14 2qbcO1 LYS 63 HB2 0.03 0.04 0.14 -0.04 1.87 2.04 2qbcO1 LYS 63 HB3 0.05 -0.16 0.20 -0.04 1.79 1.84 2qbcO1 LYS 63 HG2 0.09 0.05 -0.33 -0.04 1.46 1.24 2qbcO1 LYS 63 HG3 0.04 0.02 0.00 -0.04 1.46 1.48 2qbcO1 LYS 63 HD2 0.05 -0.07 0.04 -0.04 1.69 1.68 2qbcO1 LYS 63 HD3 0.02 0.00 -0.02 -0.04 1.68 1.65 2qbcO1 LYS 63 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 2qbcO1 LYS 63 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 2qbcO1 TYR 64 H 0.10 0.05 -0.01 -0.55 8.29 7.88 2qbcO1 TYR 64 HA -0.02 0.22 0.74 -0.75 4.56 4.74 2qbcO1 TYR 64 HB2 -0.02 0.06 -0.13 -0.04 3.06 2.94 2qbcO1 TYR 64 HB3 -0.02 -0.12 0.01 -0.04 2.98 2.82 2qbcO1 TYR 64 HD2 -0.03 -0.09 -0.13 -0.04 7.15 6.86 2qbcO1 TYR 64 HE2 -0.04 -0.01 0.03 -0.04 6.85 6.79 2qbcO1 THR 65 H -0.43 0.21 0.04 -0.55 8.28 7.55 2qbcO1 THR 65 HA -0.15 -0.12 0.34 -0.75 4.39 3.70 2qbcO1 THR 65 HB -0.18 -0.16 0.09 -0.04 4.32 4.02 2qbcO1 THR 65 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 2qbcO1 GLY 66 H -0.08 -0.04 0.02 -0.55 8.43 7.78 2qbcO1 GLY 66 HA2 -0.02 -0.13 0.23 -0.51 4.01 3.57 2qbcO1 GLY 66 HA3 -0.07 0.28 0.26 -0.51 4.01 3.98 2qbcO1 ASN 67 H 0.01 -0.10 -0.08 -0.55 8.53 7.82 2qbcO1 ASN 67 HA 0.12 0.31 0.82 -0.75 4.76 5.25 2qbcO1 ASN 67 HB2 0.32 0.24 -0.13 -0.04 2.88 3.27 2qbcO1 ASN 67 HB3 0.09 -0.15 0.19 -0.04 2.79 2.88 2qbcO1 ASN 67 HD21 0.03 0.04 0.05 -0.04 7.03 7.11 2qbcO1 ASN 67 HD22 0.11 -0.03 0.06 -0.04 7.74 7.84 2qbcO1 LYS 68 H 0.01 0.25 -0.19 -0.55 8.42 7.93 2qbcO1 LYS 68 HA -0.02 0.09 0.31 -0.75 4.32 3.94 2qbcO1 LYS 68 HB2 -0.01 0.10 -0.00 -0.04 1.87 1.92 2qbcO1 LYS 68 HB3 -0.03 0.08 0.02 -0.04 1.79 1.82 2qbcO1 LYS 68 HG2 -0.04 -0.04 -0.06 -0.04 1.46 1.27 2qbcO1 LYS 68 HG3 -0.01 0.00 -0.14 -0.04 1.46 1.28 2qbcO1 LYS 68 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.61 2qbcO1 LYS 68 HD3 -0.05 0.01 -0.04 -0.04 1.68 1.57 2qbcO1 LYS 68 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.95 2qbcO1 LYS 68 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 2qbcO1 ASP 69 H -0.00 0.40 0.43 -0.55 8.40 8.67 2qbcO1 ASP 69 HA -0.01 0.04 0.35 -0.75 4.63 4.26 2qbcO1 ASP 69 HB2 -0.00 0.02 0.05 -0.04 2.71 2.73 2qbcO1 ASP 69 HB3 -0.01 0.03 0.15 -0.04 2.70 2.83 2qbcO1 ALA 70 H 0.01 0.35 -0.66 -0.55 8.40 7.55 2qbcO1 ALA 70 HA 0.00 0.15 0.48 -0.75 4.34 4.22 2qbcO1 ALA 70 HB3 0.01 -0.19 0.04 -0.04 1.41 1.23 2qbcO1 ALA 71 H -0.00 -0.04 -0.52 -0.55 8.40 7.29 2qbcO1 ALA 71 HA 0.00 0.06 0.48 -0.75 4.34 4.13 2qbcO1 ALA 71 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.49 2qbcO1 ALA 72 H -0.00 0.27 -0.97 -0.55 8.40 7.15 2qbcO1 ALA 72 HA -0.00 0.08 0.74 -0.75 4.34 4.40 2qbcO1 ALA 72 HB3 -0.01 0.10 -0.03 -0.04 1.41 1.43 2qbcO1 ALA 73 H -0.00 0.41 0.13 -0.55 8.40 8.39 2qbcO1 ALA 73 HA -0.00 0.08 0.36 -0.75 4.34 4.02 2qbcO1 ALA 73 HB3 -0.00 0.06 0.09 -0.04 1.41 1.51 2qbcO1 VAL 74 H 0.00 0.14 -0.32 -0.55 8.24 7.50 2qbcO1 VAL 74 HA -0.01 0.04 0.21 -0.75 4.13 3.62 2qbcO1 VAL 74 HB 0.02 0.17 -0.17 -0.04 2.12 2.10 2qbcO1 VAL 74 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.80 2qbcO1 VAL 74 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 2qbcO1 GLY 75 H 0.02 0.13 -0.32 -0.55 8.43 7.71 2qbcO1 GLY 75 HA2 0.04 0.07 0.42 -0.51 4.01 4.03 2qbcO1 GLY 75 HA3 0.03 0.02 0.40 -0.51 4.01 3.95 2qbcO1 LYS 76 H 0.01 0.55 0.01 -0.55 8.42 8.44 2qbcO1 LYS 76 HA 0.02 0.03 0.34 -0.75 4.32 3.96 2qbcO1 LYS 76 HB2 0.00 -0.09 -0.02 -0.04 1.87 1.72 2qbcO1 LYS 76 HB3 0.00 0.07 -0.03 -0.04 1.79 1.79 2qbcO1 LYS 76 HG2 0.01 0.03 0.11 -0.04 1.46 1.57 2qbcO1 LYS 76 HG3 0.00 0.01 -0.10 -0.04 1.46 1.33 2qbcO1 LYS 76 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.66 2qbcO1 LYS 76 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.53 2qbcO1 LYS 76 HE2 0.00 0.01 -0.11 -0.04 2.99 2.85 2qbcO1 LYS 76 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 2qbcO1 ALA 77 H 0.01 0.20 -0.91 -0.55 8.40 7.15 2qbcO1 ALA 77 HA 0.00 0.06 0.55 -0.75 4.34 4.20 2qbcO1 ALA 77 HB3 -0.00 0.06 0.09 -0.04 1.41 1.52 2qbcO1 VAL 78 H 0.02 0.56 0.09 -0.55 8.24 8.35 2qbcO1 VAL 78 HA 0.02 0.06 0.21 -0.75 4.13 3.66 2qbcO1 VAL 78 HB 0.03 -0.02 -0.23 -0.04 2.12 1.86 2qbcO1 VAL 78 HG13 0.03 -0.04 -0.45 -0.04 0.97 0.46 2qbcO1 VAL 78 HG23 0.04 0.19 0.12 -0.04 0.95 1.26 2qbcO1 ALA 79 H 0.03 0.44 -0.49 -0.55 8.40 7.84 2qbcO1 ALA 79 HA 0.05 0.00 0.33 -0.75 4.34 3.97 2qbcO1 ALA 79 HB3 0.04 0.06 0.12 -0.04 1.41 1.59 2qbcO1 GLU 80 H 0.02 0.38 0.03 -0.55 8.60 8.48 2qbcO1 GLU 80 HA 0.01 0.02 0.37 -0.75 4.29 3.94 2qbcO1 GLU 80 HB2 0.01 -0.04 0.03 -0.04 2.09 2.05 2qbcO1 GLU 80 HB3 0.01 0.02 0.15 -0.04 1.99 2.13 2qbcO1 GLU 80 HG2 0.01 0.17 0.28 -0.04 2.34 2.76 2qbcO1 GLU 80 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 2qbcO1 ARG 81 H 0.01 0.39 -0.77 -0.55 8.46 7.54 2qbcO1 ARG 81 HA 0.01 -0.00 0.44 -0.75 4.34 4.03 2qbcO1 ARG 81 HB2 0.01 0.18 0.01 -0.04 1.90 2.06 2qbcO1 ARG 81 HB3 0.01 0.07 0.13 -0.04 1.80 1.98 2qbcO1 ARG 81 HG2 0.00 0.04 0.14 -0.04 1.67 1.82 2qbcO1 ARG 81 HG3 0.00 -0.04 0.06 -0.04 1.67 1.66 2qbcO1 ARG 81 HD2 -0.00 -0.06 0.07 -0.04 3.22 3.19 2qbcO1 ARG 81 HD3 0.00 0.02 0.08 -0.04 3.22 3.28 2qbcO1 ALA 82 H 0.02 0.78 0.05 -0.55 8.40 8.70 2qbcO1 ALA 82 HA 0.02 -0.03 0.58 -0.75 4.34 4.16 2qbcO1 ALA 82 HB3 0.03 -0.02 0.08 -0.04 1.41 1.46 2qbcO1 LEU 83 H 0.02 0.72 0.14 -0.55 8.37 8.71 2qbcO1 LEU 83 HA 0.02 0.08 0.24 -0.75 4.35 3.94 2qbcO1 LEU 83 HB2 0.02 -0.01 0.02 -0.04 1.64 1.63 2qbcO1 LEU 83 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 2qbcO1 LEU 83 HG 0.02 -0.01 -0.10 -0.04 1.64 1.52 2qbcO1 LEU 83 HD13 0.04 0.04 -0.09 -0.04 0.93 0.87 2qbcO1 LEU 83 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 2qbcO1 GLU 84 H 0.01 0.22 -0.99 -0.55 8.60 7.30 2qbcO1 GLU 84 HA 0.01 -0.00 0.40 -0.75 4.29 3.94 2qbcO1 GLU 84 HB2 0.01 0.02 0.16 -0.04 2.09 2.23 2qbcO1 GLU 84 HB3 0.01 0.41 0.16 -0.04 1.99 2.53 2qbcO1 GLU 84 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 2qbcO1 GLU 84 HG3 0.01 0.02 -0.32 -0.04 2.34 2.00 2qbcO1 LYS 85 H 0.01 0.30 0.01 -0.55 8.42 8.18 2qbcO1 LYS 85 HA 0.01 0.01 0.41 -0.75 4.32 3.99 2qbcO1 LYS 85 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 2qbcO1 LYS 85 HB3 0.01 -0.05 0.13 -0.04 1.79 1.83 2qbcO1 LYS 85 HG2 0.01 0.11 0.16 -0.04 1.46 1.69 2qbcO1 LYS 85 HG3 0.01 -0.02 0.06 -0.04 1.46 1.46 2qbcO1 LYS 85 HD2 0.00 -0.03 0.06 -0.04 1.69 1.68 2qbcO1 LYS 85 HD3 0.00 0.01 -0.00 -0.04 1.68 1.66 2qbcO1 LYS 85 HE2 0.00 0.01 0.05 -0.04 2.99 3.01 2qbcO1 LYS 85 HE3 0.00 0.02 0.06 -0.04 2.99 3.03 2qbcO1 GLY 86 H 0.01 0.10 -1.37 -0.55 8.43 6.63 2qbcO1 GLY 86 HA2 0.01 0.12 0.23 -0.51 4.01 3.86 2qbcO1 GLY 86 HA3 0.01 0.04 0.55 -0.51 4.01 4.09 2qbcO1 ILE 87 H 0.02 0.55 -0.21 -0.55 8.25 8.06 2qbcO1 ILE 87 HA 0.02 0.12 0.56 -0.75 4.18 4.12 2qbcO1 ILE 87 HB 0.02 -0.11 -0.06 -0.04 1.89 1.70 2qbcO1 ILE 87 HG12 0.01 0.03 -0.15 -0.04 1.49 1.35 2qbcO1 ILE 87 HG13 0.01 -0.08 -0.06 -0.04 1.21 1.04 2qbcO1 ILE 87 HG23 0.02 -0.01 -0.22 -0.04 0.93 0.67 2qbcO1 ILE 87 HD13 0.01 0.02 -0.18 -0.04 0.88 0.70 2qbcO1 LYS 88 H 0.03 0.35 0.18 -0.55 8.42 8.43 2qbcO1 LYS 88 HA 0.06 0.02 0.51 -0.75 4.32 4.15 2qbcO1 LYS 88 HB2 0.03 0.09 -0.36 -0.04 1.87 1.59 2qbcO1 LYS 88 HB3 0.03 0.05 -0.08 -0.04 1.79 1.75 2qbcO1 LYS 88 HG2 0.06 -0.28 0.19 -0.04 1.46 1.39 2qbcO1 LYS 88 HG3 0.05 -0.00 0.06 -0.04 1.46 1.53 2qbcO1 LYS 88 HD2 0.02 0.03 -0.08 -0.04 1.69 1.62 2qbcO1 LYS 88 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.61 2qbcO1 LYS 88 HE2 0.02 -0.13 -0.01 -0.04 2.99 2.84 2qbcO1 LYS 88 HE3 0.02 0.48 -0.01 -0.04 2.99 3.44 2qbcO1 ASP 89 H 0.09 -0.13 0.21 -0.55 8.40 8.02 2qbcO1 ASP 89 HA 0.10 0.36 0.57 -0.75 4.63 4.91 2qbcO1 ASP 89 HB2 0.04 0.09 -0.19 -0.04 2.71 2.60 2qbcO1 ASP 89 HB3 0.04 0.01 0.19 -0.04 2.70 2.91 2qbcO1 VAL 90 H 0.14 0.33 0.16 -0.55 8.24 8.31 2qbcO1 VAL 90 HA 0.02 0.28 0.82 -0.75 4.13 4.50 2qbcO1 VAL 90 HB -0.03 0.04 -0.02 -0.04 2.12 2.07 2qbcO1 VAL 90 HG13 0.02 -0.02 -0.49 -0.04 0.97 0.43 2qbcO1 VAL 90 HG23 -0.10 -0.06 -0.34 -0.04 0.95 0.41 2qbcO1 SER 91 H -0.02 0.46 0.23 -0.55 8.46 8.59 2qbcO1 SER 91 HA 0.04 0.17 0.84 -0.75 4.49 4.78 2qbcO1 SER 91 HB2 -0.01 -0.08 -0.11 -0.04 3.95 3.71 2qbcO1 SER 91 HB3 0.02 0.01 -0.02 -0.04 3.93 3.89 2qbcO1 PHE 92 H 0.10 0.24 0.11 -0.55 8.34 8.23 2qbcO1 PHE 92 HA -0.20 0.05 0.75 -0.75 4.62 4.46 2qbcO1 PHE 92 HB2 -0.39 0.07 -0.01 -0.04 3.15 2.78 2qbcO1 PHE 92 HB3 -0.01 0.00 0.12 -0.04 3.06 3.12 2qbcO1 PHE 92 HD2 -0.02 -0.01 -0.03 -0.04 7.28 7.18 2qbcO1 PHE 92 HE2 0.18 0.02 -0.07 -0.04 7.38 7.47 2qbcO1 PHE 92 HZ 0.10 0.02 -0.02 -0.04 7.32 7.38 2qbcO1 ASP 93 H -0.30 0.24 -0.09 -0.55 8.40 7.71 2qbcO1 ASP 93 HA -0.19 0.17 0.78 -0.75 4.63 4.63 2qbcO1 ASP 93 HB2 -0.10 0.10 -0.07 -0.04 2.71 2.61 2qbcO1 ASP 93 HB3 -0.14 -0.02 0.09 -0.04 2.70 2.59 2qbcO1 ARG 94 H -0.31 0.31 -0.01 -0.55 8.46 7.89 2qbcO1 ARG 94 HA -0.42 0.09 0.30 -0.75 4.34 3.56 2qbcO1 ARG 94 HB2 0.13 0.14 0.13 -0.04 1.90 2.26 2qbcO1 ARG 94 HB3 0.01 0.02 0.07 -0.04 1.80 1.86 2qbcO1 ARG 94 HG2 -0.04 -0.05 0.00 -0.04 1.67 1.54 2qbcO1 ARG 94 HG3 0.01 -0.17 -0.28 -0.04 1.67 1.19 2qbcO1 ARG 94 HD2 0.20 0.00 0.11 -0.04 3.22 3.49 2qbcO1 ARG 94 HD3 0.08 0.03 0.03 -0.04 3.22 3.32 2qbcO1 SER 95 H -0.14 -0.08 -1.03 -0.55 8.46 6.66 2qbcO1 SER 95 HA -0.09 -0.01 0.24 -0.75 4.49 3.88 2qbcO1 SER 95 HB2 0.06 0.18 -0.04 -0.04 3.95 4.11 2qbcO1 SER 95 HB3 -0.07 -0.04 0.17 -0.04 3.93 3.94 2qbcO1 GLY 96 H -0.09 0.03 -0.24 -0.55 8.43 7.58 2qbcO1 GLY 96 HA2 -0.10 -0.00 0.13 -0.51 4.01 3.52 2qbcO1 GLY 96 HA3 -0.23 0.20 0.39 -0.51 4.01 3.86 2qbcO1 PHE 97 H 0.01 0.63 -0.65 -0.55 8.34 7.77 2qbcO1 PHE 97 HA -0.01 0.06 0.68 -0.75 4.62 4.59 2qbcO1 PHE 97 HB2 -0.03 0.31 0.11 -0.04 3.15 3.51 2qbcO1 PHE 97 HB3 0.02 -0.15 -0.11 -0.04 3.06 2.78 2qbcO1 PHE 97 HD2 -0.07 0.08 0.01 -0.04 7.28 7.26 2qbcO1 PHE 97 HE2 -0.30 -0.03 0.09 -0.04 7.38 7.10 2qbcO1 PHE 97 HZ -0.36 0.12 0.14 -0.04 7.32 7.18 2qbcO1 GLN 98 H 0.18 0.16 0.12 -0.55 8.47 8.39 2qbcO1 GLN 98 HA 0.14 0.06 0.30 -0.75 4.36 4.10 2qbcO1 GLN 98 HB2 0.10 0.02 0.17 -0.04 2.15 2.40 2qbcO1 GLN 98 HB3 0.11 -0.08 0.10 -0.04 2.02 2.11 2qbcO1 GLN 98 HG2 0.05 0.04 0.01 -0.04 2.40 2.45 2qbcO1 GLN 98 HG3 0.01 0.01 0.01 -0.04 2.39 2.38 2qbcO1 GLN 98 HE21 0.11 0.07 -0.07 -0.04 6.97 7.04 2qbcO1 GLN 98 HE22 0.09 -0.02 -0.03 -0.04 7.69 7.68 2qbcO1 TYR 99 H 0.28 0.19 0.21 -0.55 8.29 8.43 2qbcO1 TYR 99 HA 0.18 -0.08 0.30 -0.75 4.56 4.21 2qbcO1 TYR 99 HB2 0.19 0.02 0.11 -0.04 3.06 3.35 2qbcO1 TYR 99 HB3 0.13 0.00 0.20 -0.04 2.98 3.27 2qbcO1 TYR 99 HD2 0.28 -0.00 -0.02 -0.04 7.15 7.37 2qbcO1 TYR 99 HE2 0.07 0.00 -0.01 -0.04 6.85 6.87 2qbcO1 HIS 100 H 0.00 -0.10 0.27 -0.55 8.41 8.04 2qbcO1 HIS 100 HA -0.16 0.11 0.48 -0.75 4.63 4.30 2qbcO1 HIS 100 HB2 0.03 0.09 0.09 -0.04 3.26 3.43 2qbcO1 HIS 100 HB3 0.04 -0.00 -0.45 -0.04 3.20 2.75 2qbcO1 HIS 100 HD2 0.00 0.02 -0.03 -0.04 6.97 6.92 2qbcO1 HIS 100 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.65 2qbcO1 GLY 101 H 0.05 0.18 0.19 -0.55 8.43 8.31 2qbcO1 GLY 101 HA2 -0.49 0.26 0.65 -0.51 4.01 3.92 2qbcO1 GLY 101 HA3 -0.12 0.01 0.47 -0.51 4.01 3.86 2qbcO1 ARG 102 H -0.06 0.19 0.18 -0.55 8.46 8.23 2qbcO1 ARG 102 HA -0.06 0.08 0.49 -0.75 4.34 4.10 2qbcO1 ARG 102 HB2 -0.06 0.03 0.11 -0.04 1.90 1.94 2qbcO1 ARG 102 HB3 -0.03 0.04 0.11 -0.04 1.80 1.88 2qbcO1 ARG 102 HG2 -0.03 -0.08 0.06 -0.04 1.67 1.58 2qbcO1 ARG 102 HG3 -0.03 0.04 0.11 -0.04 1.67 1.75 2qbcO1 ARG 102 HD2 -0.00 -0.34 -0.12 -0.04 3.22 2.72 2qbcO1 ARG 102 HD3 0.01 0.27 -0.07 -0.04 3.22 3.40 2qbcO1 VAL 103 H -0.03 -0.01 -0.12 -0.55 8.24 7.53 2qbcO1 VAL 103 HA 0.11 0.15 0.35 -0.75 4.13 3.98 2qbcO1 VAL 103 HB 0.11 -0.12 -0.11 -0.04 2.12 1.96 2qbcO1 VAL 103 HG13 0.43 0.03 -0.10 -0.04 0.97 1.29 2qbcO1 VAL 103 HG23 -0.03 -0.00 -0.08 -0.04 0.95 0.79 2qbcO1 GLN 104 H -0.15 -0.08 -0.67 -0.55 8.47 7.02 2qbcO1 GLN 104 HA -0.77 -0.01 0.28 -0.75 4.36 3.11 2qbcO1 GLN 104 HB2 -0.31 -0.15 -0.57 -0.04 2.15 1.08 2qbcO1 GLN 104 HB3 -0.25 0.04 -0.09 -0.04 2.02 1.68 2qbcO1 GLN 104 HG2 -0.98 -0.06 -0.20 -0.04 2.40 1.12 2qbcO1 GLN 104 HG3 -0.29 0.17 0.06 -0.04 2.39 2.29 2qbcO1 GLN 104 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 2qbcO1 GLN 104 HE22 -0.10 0.06 0.01 -0.04 7.69 7.63 2qbcO1 ALA 105 H -0.11 0.24 -0.24 -0.55 8.40 7.74 2qbcO1 ALA 105 HA -0.07 -0.03 0.42 -0.75 4.34 3.90 2qbcO1 ALA 105 HB3 -0.05 0.03 0.06 -0.04 1.41 1.42 2qbcO1 LEU 106 H -0.02 0.08 0.14 -0.55 8.37 8.02 2qbcO1 LEU 106 HA 0.00 -0.01 0.50 -0.75 4.35 4.09 2qbcO1 LEU 106 HB2 0.03 -0.29 0.04 -0.04 1.64 1.38 2qbcO1 LEU 106 HB3 0.02 0.36 -0.35 -0.04 1.64 1.63 2qbcO1 LEU 106 HG 0.04 0.21 0.08 -0.04 1.64 1.93 2qbcO1 LEU 106 HD13 0.11 -0.04 -0.17 -0.04 0.93 0.80 2qbcO1 LEU 106 HD23 0.12 0.00 -0.05 -0.04 0.89 0.92 2qbcO1 ALA 107 H -0.07 0.96 -1.09 -0.55 8.40 7.65 2qbcO1 ALA 107 HA -0.27 0.06 0.44 -0.75 4.34 3.81 2qbcO1 ALA 107 HB3 -0.35 0.08 0.12 -0.04 1.41 1.22 2qbcO1 ASP 108 H -0.02 0.58 0.11 -0.55 8.40 8.53 2qbcO1 ASP 108 HA -0.13 0.07 0.32 -0.75 4.63 4.13 2qbcO1 ASP 108 HB2 -0.04 0.01 0.03 -0.04 2.71 2.66 2qbcO1 ASP 108 HB3 0.02 0.05 0.10 -0.04 2.70 2.83 2qbcO1 ALA 109 H -0.03 -0.02 -0.90 -0.55 8.40 6.90 2qbcO1 ALA 109 HA -0.03 0.12 0.29 -0.75 4.34 3.98 2qbcO1 ALA 109 HB3 -0.01 -0.03 -0.00 -0.04 1.41 1.33 2qbcO1 ALA 110 H 0.03 0.53 -0.20 -0.55 8.40 8.20 2qbcO1 ALA 110 HA 0.04 -0.01 0.22 -0.75 4.34 3.84 2qbcO1 ALA 110 HB3 0.11 0.01 -0.04 -0.04 1.41 1.44 2qbcO1 ARG 111 H 0.01 0.60 -0.70 -0.55 8.46 7.82 2qbcO1 ARG 111 HA -0.25 0.01 0.23 -0.75 4.34 3.58 2qbcO1 ARG 111 HB2 -0.95 0.01 -0.13 -0.04 1.90 0.80 2qbcO1 ARG 111 HB3 -0.28 0.04 0.12 -0.04 1.80 1.63 2qbcO1 ARG 111 HG2 -0.34 0.03 -0.13 -0.04 1.67 1.19 2qbcO1 ARG 111 HG3 -0.62 0.02 -0.09 -0.04 1.67 0.94 2qbcO1 ARG 111 HD2 -0.49 -0.04 -0.04 -0.04 3.22 2.61 2qbcO1 ARG 111 HD3 -1.90 -0.03 -0.10 -0.04 3.22 1.15 2qbcO1 GLU 112 H -0.10 0.88 0.08 -0.55 8.60 8.91 2qbcO1 GLU 112 HA -0.07 -0.00 0.42 -0.75 4.29 3.88 2qbcO1 GLU 112 HB2 -0.05 -0.09 0.14 -0.04 2.09 2.04 2qbcO1 GLU 112 HB3 -0.06 0.25 0.23 -0.04 1.99 2.36 2qbcO1 GLU 112 HG2 -0.03 -0.02 -0.07 -0.04 2.34 2.18 2qbcO1 GLU 112 HG3 -0.03 -0.09 -0.01 -0.04 2.34 2.16 2qbcO1 ALA 113 H -0.02 0.20 -1.18 -0.55 8.40 6.85 2qbcO1 ALA 113 HA -0.01 0.08 0.65 -0.75 4.34 4.30 2qbcO1 ALA 113 HB3 0.01 -0.05 0.07 -0.04 1.41 1.40 2qbcO1 GLY 114 H -0.02 0.30 -0.55 -0.55 8.43 7.61 2qbcO1 GLY 114 HA2 -0.00 -0.05 0.31 -0.51 4.01 3.76 2qbcO1 GLY 114 HA3 0.01 0.12 0.82 -0.51 4.01 4.45 2qbcO1 LEU 115 H 0.05 0.31 -0.24 -0.55 8.37 7.95 2qbcO1 LEU 115 HA 0.10 -0.04 0.32 -0.75 4.35 3.97 2qbcO1 LEU 115 HB2 0.18 0.30 -0.19 -0.04 1.64 1.89 2qbcO1 LEU 115 HB3 0.44 -0.11 -0.33 -0.04 1.64 1.59 2qbcO1 LEU 115 HG 0.21 -0.05 -0.22 -0.04 1.64 1.54 2qbcO1 LEU 115 HD13 0.17 -0.00 -0.11 -0.04 0.93 0.95 2qbcO1 LEU 115 HD23 0.08 0.00 -0.05 -0.04 0.89 0.88 2qbcO1 GLN 116 H 0.15 -0.09 0.18 -0.55 8.47 8.17 2qbcO1 GLN 116 HA 0.00 0.23 0.94 -0.75 4.36 4.78 2qbcO1 GLN 116 HB2 0.05 0.08 0.14 -0.04 2.15 2.38 2qbcO1 GLN 116 HB3 0.08 -0.11 0.32 -0.04 2.02 2.26 2qbcO1 GLN 116 HG2 0.03 0.01 0.02 -0.04 2.40 2.42 2qbcO1 GLN 116 HG3 0.03 -0.02 -0.04 -0.04 2.39 2.32 2qbcO1 GLN 116 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.94 2qbcO1 GLN 116 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 2qbcO1 PHE 117 H -0.17 0.20 -0.01 -0.55 8.34 7.81 2qbcO1 PHE 117 HA 0.01 0.13 0.22 -0.75 4.62 4.22 2qbcO1 PHE 117 HB2 0.04 0.05 0.15 -0.04 3.15 3.34 2qbcO1 PHE 117 HB3 0.03 0.14 -0.10 -0.04 3.06 3.09 2qbcO1 PHE 117 HD2 0.01 -0.06 -0.31 -0.04 7.28 6.88 2qbcO1 PHE 117 HE2 -0.14 -0.02 -0.25 -0.04 7.38 6.93 2qbcO1 PHE 117 HZ -0.25 0.10 -0.13 -0.04 7.32 7.00