============================================================================= 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 15 0.900 17.731 -54.406-114.591 -99.200 -91.000 PHE 51 1.000 5.683 -49.974-121.240 -99.200 -91.000 HIS 70 0.900 42.420 -58.811-121.890 -99.200 -91.000 TRP 80 1.040 22.810 -49.366-116.154 -99.200 -91.000 TRP6 80 1.020 20.914 -50.485-115.292 -99.200 -91.000 TYR 84 0.840 14.011 -49.854-108.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbaT1 MET 1 HA 0.01 -0.00 0.13 -0.75 4.52 3.90 2qbaT1 MET 1 HB2 0.01 -0.17 0.06 -0.04 2.15 2.00 2qbaT1 MET 1 HB3 0.01 0.06 0.02 -0.04 2.03 2.07 2qbaT1 MET 1 HG2 0.00 0.02 -0.10 -0.04 2.63 2.51 2qbaT1 MET 1 HG3 0.01 -0.13 -0.56 -0.04 2.56 1.84 2qbaT1 MET 1 HE3 0.00 -0.01 0.02 -0.04 2.10 2.07 2qbaT1 ILE 2 H 0.01 0.07 0.08 -0.55 8.25 7.86 2qbaT1 ILE 2 HA 0.00 0.26 0.89 -0.75 4.18 4.58 2qbaT1 ILE 2 HB 0.01 -0.01 0.08 -0.04 1.89 1.93 2qbaT1 ILE 2 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.41 2qbaT1 ILE 2 HG13 0.01 0.02 -0.03 -0.04 1.21 1.17 2qbaT1 ILE 2 HG23 0.00 0.01 -0.07 -0.04 0.93 0.84 2qbaT1 ILE 2 HD13 0.01 -0.03 -0.00 -0.04 0.88 0.81 2qbaT1 ARG 3 H 0.01 0.10 -0.09 -0.55 8.46 7.92 2qbaT1 ARG 3 HA 0.01 0.15 0.74 -0.75 4.34 4.49 2qbaT1 ARG 3 HB2 0.01 0.03 0.10 -0.04 1.90 2.00 2qbaT1 ARG 3 HB3 0.01 0.02 0.03 -0.04 1.80 1.81 2qbaT1 ARG 3 HG2 0.01 -0.12 -0.15 -0.04 1.67 1.37 2qbaT1 ARG 3 HG3 0.01 -0.01 -0.09 -0.04 1.67 1.54 2qbaT1 ARG 3 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.10 2qbaT1 ARG 3 HD3 0.01 0.35 -0.60 -0.04 3.22 2.94 2qbaT1 GLU 4 H 0.01 0.16 -0.04 -0.55 8.60 8.18 2qbaT1 GLU 4 HA 0.01 0.10 0.28 -0.75 4.29 3.92 2qbaT1 GLU 4 HB2 0.01 0.08 0.09 -0.04 2.09 2.22 2qbaT1 GLU 4 HB3 0.01 -0.11 -0.07 -0.04 1.99 1.77 2qbaT1 GLU 4 HG2 0.00 0.12 0.03 -0.04 2.34 2.45 2qbaT1 GLU 4 HG3 0.00 0.05 0.02 -0.04 2.34 2.38 2qbaT1 GLU 5 H 0.00 0.19 0.19 -0.55 8.60 8.43 2qbaT1 GLU 5 HA 0.01 0.21 0.74 -0.75 4.29 4.49 2qbaT1 GLU 5 HB2 0.00 0.06 0.10 -0.04 2.09 2.20 2qbaT1 GLU 5 HB3 0.00 0.09 0.11 -0.04 1.99 2.16 2qbaT1 GLU 5 HG2 0.00 -0.01 0.10 -0.04 2.34 2.39 2qbaT1 GLU 5 HG3 0.00 -0.02 -0.08 -0.04 2.34 2.20 2qbaT1 ARG 6 H 0.00 0.09 -0.06 -0.55 8.46 7.95 2qbaT1 ARG 6 HA 0.00 0.14 0.36 -0.75 4.34 4.09 2qbaT1 ARG 6 HB2 0.00 -0.02 -0.02 -0.04 1.90 1.82 2qbaT1 ARG 6 HB3 0.00 0.06 0.08 -0.04 1.80 1.90 2qbaT1 ARG 6 HG2 0.00 0.00 0.03 -0.04 1.67 1.66 2qbaT1 ARG 6 HG3 0.00 -0.02 0.04 -0.04 1.67 1.65 2qbaT1 ARG 6 HD2 0.00 0.03 0.02 -0.04 3.22 3.23 2qbaT1 ARG 6 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 2qbaT1 LEU 7 H 0.01 0.04 -0.97 -0.55 8.37 6.90 2qbaT1 LEU 7 HA 0.01 0.20 0.76 -0.75 4.35 4.57 2qbaT1 LEU 7 HB2 0.01 -0.05 -0.17 -0.04 1.64 1.38 2qbaT1 LEU 7 HB3 0.01 0.11 -0.12 -0.04 1.64 1.60 2qbaT1 LEU 7 HG 0.01 0.01 -0.03 -0.04 1.64 1.59 2qbaT1 LEU 7 HD13 0.02 -0.02 0.03 -0.04 0.93 0.91 2qbaT1 LEU 7 HD23 0.01 0.00 0.04 -0.04 0.89 0.91 2qbaT1 LEU 8 H 0.01 0.23 -0.22 -0.55 8.37 7.85 2qbaT1 LEU 8 HA 0.02 0.10 0.53 -0.75 4.35 4.25 2qbaT1 LEU 8 HB2 0.01 0.04 0.30 -0.04 1.64 1.95 2qbaT1 LEU 8 HB3 0.02 0.01 0.26 -0.04 1.64 1.89 2qbaT1 LEU 8 HG 0.01 0.24 0.01 -0.04 1.64 1.87 2qbaT1 LEU 8 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 2qbaT1 LEU 8 HD23 0.02 0.01 -0.14 -0.04 0.89 0.74 2qbaT1 LYS 9 H 0.02 0.11 -1.01 -0.55 8.42 6.98 2qbaT1 LYS 9 HA 0.01 0.19 0.61 -0.75 4.32 4.38 2qbaT1 LYS 9 HB2 0.01 0.03 0.01 -0.04 1.87 1.88 2qbaT1 LYS 9 HB3 0.01 0.00 -0.12 -0.04 1.79 1.64 2qbaT1 LYS 9 HG2 0.02 0.04 -0.29 -0.04 1.46 1.18 2qbaT1 LYS 9 HG3 0.01 -0.01 -0.10 -0.04 1.46 1.33 2qbaT1 LYS 9 HD2 0.02 0.03 -0.42 -0.04 1.69 1.29 2qbaT1 LYS 9 HD3 0.02 -0.06 -0.19 -0.04 1.68 1.41 2qbaT1 LYS 9 HE2 0.01 -0.07 -0.24 -0.04 2.99 2.65 2qbaT1 LYS 9 HE3 0.01 -0.07 0.05 -0.04 2.99 2.95 2qbaT1 VAL 10 H 0.03 0.23 -0.27 -0.55 8.24 7.69 2qbaT1 VAL 10 HA 0.04 -0.06 0.22 -0.75 4.13 3.58 2qbaT1 VAL 10 HB 0.05 0.02 -0.03 -0.04 2.12 2.13 2qbaT1 VAL 10 HG13 0.05 -0.08 -0.27 -0.04 0.97 0.63 2qbaT1 VAL 10 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 2qbaT1 LEU 11 H 0.08 0.00 -0.43 -0.55 8.37 7.48 2qbaT1 LEU 11 HA 0.10 -0.10 0.31 -0.75 4.35 3.90 2qbaT1 LEU 11 HB2 0.19 0.07 0.03 -0.04 1.64 1.88 2qbaT1 LEU 11 HB3 0.20 -0.05 -0.09 -0.04 1.64 1.66 2qbaT1 LEU 11 HG 0.35 0.04 -0.19 -0.04 1.64 1.80 2qbaT1 LEU 11 HD13 0.10 -0.04 -0.12 -0.04 0.93 0.83 2qbaT1 LEU 11 HD23 0.09 0.04 -0.18 -0.04 0.89 0.81 2qbaT1 ARG 12 H 0.08 0.01 0.55 -0.55 8.46 8.55 2qbaT1 ARG 12 HA 0.04 0.16 0.63 -0.75 4.34 4.42 2qbaT1 ARG 12 HB2 0.06 -0.18 0.18 -0.04 1.90 1.92 2qbaT1 ARG 12 HB3 0.03 -0.01 0.00 -0.04 1.80 1.78 2qbaT1 ARG 12 HG2 0.04 0.15 0.01 -0.04 1.67 1.83 2qbaT1 ARG 12 HG3 0.05 -0.21 0.13 -0.04 1.67 1.60 2qbaT1 ARG 12 HD2 0.02 -0.03 0.02 -0.04 3.22 3.20 2qbaT1 ARG 12 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 2qbaT1 ALA 13 H 0.07 0.50 0.15 -0.55 8.40 8.58 2qbaT1 ALA 13 HA 0.06 0.14 0.38 -0.75 4.34 4.16 2qbaT1 ALA 13 HB3 0.00 0.05 -0.04 -0.04 1.41 1.38 2qbaT1 PRO 14 HA 0.04 -0.02 0.72 -0.51 4.44 4.67 2qbaT1 PRO 14 HB2 0.00 0.04 0.07 -0.04 2.28 2.35 2qbaT1 PRO 14 HB3 0.04 0.05 0.09 -0.04 2.02 2.15 2qbaT1 PRO 14 HG2 0.02 0.05 0.19 -0.04 2.03 2.24 2qbaT1 PRO 14 HG3 0.05 0.07 0.09 -0.04 2.03 2.21 2qbaT1 PRO 14 HD2 0.04 0.15 0.21 -0.04 3.68 4.03 2qbaT1 PRO 14 HD3 0.10 0.17 0.10 -0.04 3.65 3.97 2qbaT1 HIS 15 H 0.13 -0.02 0.40 -0.55 8.41 8.37 2qbaT1 HIS 15 HA -0.03 0.20 0.46 -0.75 4.63 4.51 2qbaT1 HIS 15 HB2 0.11 -0.06 0.10 -0.04 3.26 3.38 2qbaT1 HIS 15 HB3 0.07 -0.12 -0.07 -0.04 3.20 3.03 2qbaT1 HIS 15 HD2 0.09 -0.07 -0.11 -0.04 6.97 6.84 2qbaT1 HIS 15 HE1 0.10 0.03 -0.01 -0.04 7.75 7.82 2qbaT1 VAL 16 H -0.01 0.21 -0.10 -0.55 8.24 7.79 2qbaT1 VAL 16 HA -0.09 -0.14 0.31 -0.75 4.13 3.46 2qbaT1 VAL 16 HB -0.06 0.10 0.04 -0.04 2.12 2.15 2qbaT1 VAL 16 HG13 -0.06 0.00 -0.08 -0.04 0.97 0.79 2qbaT1 VAL 16 HG23 -0.06 -0.03 0.06 -0.04 0.95 0.89 2qbaT1 SER 17 H -0.23 0.00 0.10 -0.55 8.46 7.78 2qbaT1 SER 17 HA -0.13 0.18 1.01 -0.75 4.49 4.79 2qbaT1 SER 17 HB2 -0.63 -0.07 0.08 -0.04 3.95 3.29 2qbaT1 SER 17 HB3 -0.16 -0.08 0.05 -0.04 3.93 3.70 2qbaT1 GLU 18 H -0.05 0.20 0.16 -0.55 8.60 8.36 2qbaT1 GLU 18 HA -0.02 0.12 0.40 -0.75 4.29 4.03 2qbaT1 GLU 18 HB2 0.02 0.15 -0.24 -0.04 2.09 1.98 2qbaT1 GLU 18 HB3 0.02 -0.01 0.10 -0.04 1.99 2.06 2qbaT1 GLU 18 HG2 -0.01 0.02 0.06 -0.04 2.34 2.37 2qbaT1 GLU 18 HG3 0.02 0.05 -0.06 -0.04 2.34 2.32 2qbaT1 LYS 19 H 0.00 0.22 0.11 -0.55 8.42 8.20 2qbaT1 LYS 19 HA -0.00 0.05 0.32 -0.75 4.32 3.94 2qbaT1 LYS 19 HB2 0.01 0.00 0.15 -0.04 1.87 1.99 2qbaT1 LYS 19 HB3 0.01 0.04 0.11 -0.04 1.79 1.91 2qbaT1 LYS 19 HG2 0.01 0.02 0.19 -0.04 1.46 1.64 2qbaT1 LYS 19 HG3 0.00 0.01 0.08 -0.04 1.46 1.51 2qbaT1 LYS 19 HD2 0.01 0.04 0.04 -0.04 1.69 1.73 2qbaT1 LYS 19 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 2qbaT1 LYS 19 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 2qbaT1 LYS 19 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 2qbaT1 ALA 20 H 0.01 0.44 -1.17 -0.55 8.40 7.13 2qbaT1 ALA 20 HA 0.04 0.23 0.86 -0.75 4.34 4.71 2qbaT1 ALA 20 HB3 0.07 0.02 0.01 -0.04 1.41 1.46 2qbaT1 SER 21 H 0.01 0.41 0.15 -0.55 8.46 8.48 2qbaT1 SER 21 HA -0.09 0.08 0.32 -0.75 4.49 4.05 2qbaT1 SER 21 HB2 -0.07 -0.06 0.11 -0.04 3.95 3.89 2qbaT1 SER 21 HB3 -0.08 -0.06 0.08 -0.04 3.93 3.83 2qbaT1 THR 22 H -0.04 0.19 -0.16 -0.55 8.28 7.72 2qbaT1 THR 22 HA -0.04 0.08 0.22 -0.75 4.39 3.90 2qbaT1 THR 22 HB -0.02 0.06 -0.07 -0.04 4.32 4.25 2qbaT1 THR 22 HG23 -0.04 -0.00 -0.13 -0.04 1.22 1.01 2qbaT1 ALA 23 H -0.01 0.05 -0.56 -0.55 8.40 7.34 2qbaT1 ALA 23 HA -0.00 0.03 0.32 -0.75 4.34 3.94 2qbaT1 ALA 23 HB3 0.01 0.00 -0.12 -0.04 1.41 1.26 2qbaT1 MET 24 H 0.01 0.83 -0.11 -0.55 8.47 8.66 2qbaT1 MET 24 HA 0.02 -0.02 0.46 -0.75 4.52 4.23 2qbaT1 MET 24 HB2 0.04 0.29 0.18 -0.04 2.15 2.62 2qbaT1 MET 24 HB3 0.05 -0.09 0.21 -0.04 2.03 2.15 2qbaT1 MET 24 HG2 0.05 -0.02 0.01 -0.04 2.63 2.63 2qbaT1 MET 24 HG3 0.11 -0.06 0.02 -0.04 2.56 2.59 2qbaT1 MET 24 HE3 0.03 0.00 -0.04 -0.04 2.10 2.05 2qbaT1 GLU 25 H -0.01 0.23 -1.08 -0.55 8.60 7.19 2qbaT1 GLU 25 HA -0.03 0.64 0.78 -0.75 4.29 4.93 2qbaT1 GLU 25 HB2 -0.06 -0.02 -0.24 -0.04 2.09 1.73 2qbaT1 GLU 25 HB3 -0.03 -0.01 0.12 -0.04 1.99 2.03 2qbaT1 GLU 25 HG2 -0.04 -0.02 -0.13 -0.04 2.34 2.11 2qbaT1 GLU 25 HG3 -0.05 0.34 0.21 -0.04 2.34 2.80 2qbaT1 LYS 26 H -0.01 0.73 0.40 -0.55 8.42 8.98 2qbaT1 LYS 26 HA -0.01 0.05 0.48 -0.75 4.32 4.08 2qbaT1 LYS 26 HB2 -0.01 0.02 0.12 -0.04 1.87 1.97 2qbaT1 LYS 26 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.83 2qbaT1 LYS 26 HG2 -0.01 0.23 -0.02 -0.04 1.46 1.61 2qbaT1 LYS 26 HG3 -0.01 -0.10 -0.08 -0.04 1.46 1.23 2qbaT1 LYS 26 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 2qbaT1 LYS 26 HD3 -0.01 0.07 0.01 -0.04 1.68 1.70 2qbaT1 LYS 26 HE2 -0.02 -0.09 -0.06 -0.04 2.99 2.78 2qbaT1 LYS 26 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2qbaT1 SER 27 H -0.00 0.01 -0.35 -0.55 8.46 7.58 2qbaT1 SER 27 HA 0.00 0.12 0.76 -0.75 4.49 4.62 2qbaT1 SER 27 HB2 0.01 -0.03 0.04 -0.04 3.95 3.92 2qbaT1 SER 27 HB3 0.01 0.03 0.10 -0.04 3.93 4.03 2qbaT1 ASN 28 H -0.00 0.08 -0.22 -0.55 8.53 7.85 2qbaT1 ASN 28 HA -0.01 0.06 0.30 -0.75 4.76 4.36 2qbaT1 ASN 28 HB2 0.00 -0.16 0.17 -0.04 2.88 2.85 2qbaT1 ASN 28 HB3 0.00 0.34 0.39 -0.04 2.79 3.49 2qbaT1 ASN 28 HD21 0.02 -0.03 -0.14 -0.04 7.03 6.84 2qbaT1 ASN 28 HD22 0.02 -0.05 -0.10 -0.04 7.74 7.57 2qbaT1 THR 29 H -0.01 0.03 0.20 -0.55 8.28 7.95 2qbaT1 THR 29 HA -0.01 -0.31 0.54 -0.75 4.39 3.86 2qbaT1 THR 29 HB 0.03 -0.16 0.05 -0.04 4.32 4.20 2qbaT1 THR 29 HG23 0.03 -0.01 -0.32 -0.04 1.22 0.89 2qbaT1 ILE 30 H -0.05 -0.15 0.27 -0.55 8.25 7.77 2qbaT1 ILE 30 HA -0.10 0.28 0.73 -0.75 4.18 4.34 2qbaT1 ILE 30 HB -0.09 0.16 -0.11 -0.04 1.89 1.81 2qbaT1 ILE 30 HG12 -0.12 0.00 -0.25 -0.04 1.49 1.08 2qbaT1 ILE 30 HG13 -0.10 -0.01 0.11 -0.04 1.21 1.17 2qbaT1 ILE 30 HG23 -0.12 -0.06 -0.04 -0.04 0.93 0.67 2qbaT1 ILE 30 HD13 -0.18 0.01 -0.05 -0.04 0.88 0.62 2qbaT1 VAL 31 H -0.14 0.24 0.19 -0.55 8.24 7.98 2qbaT1 VAL 31 HA -0.17 -0.32 1.13 -0.75 4.13 4.02 2qbaT1 VAL 31 HB -0.33 0.00 0.15 -0.04 2.12 1.90 2qbaT1 VAL 31 HG13 -0.85 0.07 -0.05 -0.04 0.97 0.10 2qbaT1 VAL 31 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.81 2qbaT1 LEU 32 H 0.04 0.04 0.32 -0.55 8.37 8.23 2qbaT1 LEU 32 HA 0.16 -0.58 0.68 -0.75 4.35 3.86 2qbaT1 LEU 32 HB2 0.06 0.51 0.12 -0.04 1.64 2.29 2qbaT1 LEU 32 HB3 0.00 0.17 0.28 -0.04 1.64 2.06 2qbaT1 LEU 32 HG 0.03 -0.09 -0.14 -0.04 1.64 1.41 2qbaT1 LEU 32 HD13 0.03 0.04 -0.25 -0.04 0.93 0.71 2qbaT1 LEU 32 HD23 -0.10 -0.05 -0.41 -0.04 0.89 0.29 2qbaT1 LYS 33 H 0.15 0.18 0.22 -0.55 8.42 8.41 2qbaT1 LYS 33 HA 0.38 0.20 0.53 -0.75 4.32 4.68 2qbaT1 LYS 33 HB2 -0.09 0.00 0.10 -0.04 1.87 1.84 2qbaT1 LYS 33 HB3 0.02 0.04 0.15 -0.04 1.79 1.96 2qbaT1 LYS 33 HG2 0.08 -0.12 -0.24 -0.04 1.46 1.14 2qbaT1 LYS 33 HG3 0.17 0.06 -0.02 -0.04 1.46 1.63 2qbaT1 LYS 33 HD2 -0.34 0.02 -0.04 -0.04 1.69 1.28 2qbaT1 LYS 33 HD3 -0.09 0.02 -0.08 -0.04 1.68 1.48 2qbaT1 LYS 33 HE2 -0.00 -0.06 -0.06 -0.04 2.99 2.83 2qbaT1 LYS 33 HE3 -0.07 0.02 -0.06 -0.04 2.99 2.85 2qbaT1 VAL 34 H 0.19 0.26 0.01 -0.55 8.24 8.15 2qbaT1 VAL 34 HA 0.09 -0.04 1.10 -0.75 4.13 4.53 2qbaT1 VAL 34 HB 0.07 -0.06 -0.13 -0.04 2.12 1.96 2qbaT1 VAL 34 HG13 0.08 0.00 -0.28 -0.04 0.97 0.73 2qbaT1 VAL 34 HG23 0.08 0.03 -0.13 -0.04 0.95 0.89 2qbaT1 ALA 35 H 0.08 0.15 0.07 -0.55 8.40 8.16 2qbaT1 ALA 35 HA 0.07 0.08 0.33 -0.75 4.34 4.07 2qbaT1 ALA 35 HB3 0.05 -0.02 0.04 -0.04 1.41 1.44 2qbaT1 LYS 36 H 0.05 -0.09 0.22 -0.55 8.42 8.05 2qbaT1 LYS 36 HA 0.06 0.14 0.83 -0.75 4.32 4.59 2qbaT1 LYS 36 HB2 0.06 0.00 -0.02 -0.04 1.87 1.88 2qbaT1 LYS 36 HB3 0.04 0.00 0.03 -0.04 1.79 1.82 2qbaT1 LYS 36 HG2 0.05 -0.02 -0.07 -0.04 1.46 1.38 2qbaT1 LYS 36 HG3 0.04 0.04 -0.04 -0.04 1.46 1.46 2qbaT1 LYS 36 HD2 0.02 0.01 -0.12 -0.04 1.69 1.55 2qbaT1 LYS 36 HD3 0.02 0.03 -0.04 -0.04 1.68 1.64 2qbaT1 LYS 36 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 2qbaT1 LYS 36 HE3 -0.00 -0.06 -0.09 -0.04 2.99 2.80 2qbaT1 ASP 37 H 0.03 -0.11 0.18 -0.55 8.40 7.95 2qbaT1 ASP 37 HA 0.02 0.11 0.45 -0.75 4.63 4.45 2qbaT1 ASP 37 HB2 0.02 -0.17 0.21 -0.04 2.71 2.73 2qbaT1 ASP 37 HB3 0.02 0.11 0.08 -0.04 2.70 2.86 2qbaT1 ALA 38 H 0.03 -0.03 -0.02 -0.55 8.40 7.83 2qbaT1 ALA 38 HA 0.03 0.00 0.16 -0.75 4.34 3.77 2qbaT1 ALA 38 HB3 0.03 0.01 -0.16 -0.04 1.41 1.25 2qbaT1 THR 39 H 0.02 -0.32 0.16 -0.55 8.28 7.60 2qbaT1 THR 39 HA 0.01 0.20 0.32 -0.75 4.39 4.16 2qbaT1 THR 39 HB 0.01 0.48 0.13 -0.04 4.32 4.90 2qbaT1 THR 39 HG23 0.01 -0.03 -0.18 -0.04 1.22 0.99 2qbaT1 LYS 40 H 0.02 -0.10 0.11 -0.55 8.42 7.89 2qbaT1 LYS 40 HA 0.02 0.10 0.36 -0.75 4.32 4.05 2qbaT1 LYS 40 HB2 0.01 0.21 0.27 -0.04 1.87 2.31 2qbaT1 LYS 40 HB3 0.01 0.15 0.08 -0.04 1.79 1.99 2qbaT1 LYS 40 HG2 0.01 0.04 -0.01 -0.04 1.46 1.45 2qbaT1 LYS 40 HG3 0.00 -0.16 -0.28 -0.04 1.46 0.99 2qbaT1 LYS 40 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 2qbaT1 LYS 40 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 2qbaT1 LYS 40 HE2 -0.00 0.05 0.14 -0.04 2.99 3.14 2qbaT1 LYS 40 HE3 -0.01 -0.01 0.25 -0.04 2.99 3.18 2qbaT1 ALA 41 H 0.01 0.94 -0.01 -0.55 8.40 8.81 2qbaT1 ALA 41 HA 0.02 0.16 0.51 -0.75 4.34 4.27 2qbaT1 ALA 41 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 2qbaT1 GLU 42 H 0.02 0.20 -0.23 -0.55 8.60 8.04 2qbaT1 GLU 42 HA 0.02 0.13 0.32 -0.75 4.29 4.01 2qbaT1 GLU 42 HB2 0.02 0.09 0.00 -0.04 2.09 2.16 2qbaT1 GLU 42 HB3 0.02 0.04 -0.03 -0.04 1.99 1.98 2qbaT1 GLU 42 HG2 0.02 -0.20 -0.42 -0.04 2.34 1.70 2qbaT1 GLU 42 HG3 0.03 0.02 -0.30 -0.04 2.34 2.05 2qbaT1 ILE 43 H 0.03 0.02 -1.52 -0.55 8.25 6.22 2qbaT1 ILE 43 HA 0.05 0.12 0.59 -0.75 4.18 4.18 2qbaT1 ILE 43 HB 0.03 0.02 0.03 -0.04 1.89 1.93 2qbaT1 ILE 43 HG12 0.05 0.06 -0.12 -0.04 1.49 1.44 2qbaT1 ILE 43 HG13 0.04 -0.22 -0.18 -0.04 1.21 0.80 2qbaT1 ILE 43 HG23 0.04 0.04 -0.23 -0.04 0.93 0.74 2qbaT1 ILE 43 HD13 0.04 0.03 -0.04 -0.04 0.88 0.87 2qbaT1 LYS 44 H 0.03 0.39 0.09 -0.55 8.42 8.38 2qbaT1 LYS 44 HA 0.03 0.09 0.45 -0.75 4.32 4.13 2qbaT1 LYS 44 HB2 0.02 0.07 0.13 -0.04 1.87 2.05 2qbaT1 LYS 44 HB3 0.02 -0.01 0.31 -0.04 1.79 2.06 2qbaT1 LYS 44 HG2 0.02 -0.03 -0.18 -0.04 1.46 1.23 2qbaT1 LYS 44 HG3 0.02 0.06 -0.01 -0.04 1.46 1.49 2qbaT1 LYS 44 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.58 2qbaT1 LYS 44 HD3 0.01 -0.10 0.01 -0.04 1.68 1.56 2qbaT1 LYS 44 HE2 0.01 -0.06 0.04 -0.04 2.99 2.94 2qbaT1 LYS 44 HE3 0.01 0.33 -0.01 -0.04 2.99 3.29 2qbaT1 ALA 45 H 0.03 0.61 0.13 -0.55 8.40 8.62 2qbaT1 ALA 45 HA 0.03 0.09 0.37 -0.75 4.34 4.08 2qbaT1 ALA 45 HB3 0.02 0.00 0.05 -0.04 1.41 1.44 2qbaT1 ALA 46 H 0.05 -0.00 -1.29 -0.55 8.40 6.61 2qbaT1 ALA 46 HA 0.05 0.07 0.49 -0.75 4.34 4.20 2qbaT1 ALA 46 HB3 0.07 0.14 0.03 -0.04 1.41 1.61 2qbaT1 VAL 47 H 0.08 0.46 -0.13 -0.55 8.24 8.09 2qbaT1 VAL 47 HA 0.33 0.03 0.46 -0.75 4.13 4.21 2qbaT1 VAL 47 HB 0.04 0.10 0.01 -0.04 2.12 2.23 2qbaT1 VAL 47 HG13 -0.05 -0.06 -0.04 -0.04 0.97 0.79 2qbaT1 VAL 47 HG23 0.04 0.09 -0.02 -0.04 0.95 1.02 2qbaT1 GLN 48 H 0.07 0.03 -0.67 -0.55 8.47 7.36 2qbaT1 GLN 48 HA 0.06 0.19 0.59 -0.75 4.36 4.44 2qbaT1 GLN 48 HB2 0.04 0.01 0.23 -0.04 2.15 2.38 2qbaT1 GLN 48 HB3 0.03 -0.04 0.02 -0.04 2.02 1.99 2qbaT1 GLN 48 HG2 0.04 0.37 -0.32 -0.04 2.40 2.44 2qbaT1 GLN 48 HG3 0.03 -0.13 -0.09 -0.04 2.39 2.15 2qbaT1 GLN 48 HE21 0.02 0.28 0.16 -0.04 6.97 7.39 2qbaT1 GLN 48 HE22 0.02 -0.17 0.01 -0.04 7.69 7.51 2qbaT1 LYS 49 H 0.04 0.41 0.11 -0.55 8.42 8.42 2qbaT1 LYS 49 HA 0.02 -0.01 0.39 -0.75 4.32 3.97 2qbaT1 LYS 49 HB2 0.01 -0.03 0.22 -0.04 1.87 2.03 2qbaT1 LYS 49 HB3 0.00 -0.05 0.07 -0.04 1.79 1.76 2qbaT1 LYS 49 HG2 0.02 0.11 0.21 -0.04 1.46 1.76 2qbaT1 LYS 49 HG3 0.01 -0.04 0.10 -0.04 1.46 1.49 2qbaT1 LYS 49 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 2qbaT1 LYS 49 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 2qbaT1 LYS 49 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2qbaT1 LYS 49 HE3 0.01 -0.00 0.04 -0.04 2.99 3.00 2qbaT1 LEU 50 H 0.03 0.25 -0.04 -0.55 8.37 8.06 2qbaT1 LEU 50 HA -0.09 0.03 0.47 -0.75 4.35 4.01 2qbaT1 LEU 50 HB2 -0.02 0.23 0.09 -0.04 1.64 1.90 2qbaT1 LEU 50 HB3 -0.37 -0.09 0.08 -0.04 1.64 1.22 2qbaT1 LEU 50 HG -0.09 0.01 0.06 -0.04 1.64 1.57 2qbaT1 LEU 50 HD13 -0.08 -0.03 -0.05 -0.04 0.93 0.74 2qbaT1 LEU 50 HD23 0.01 -0.00 0.18 -0.04 0.89 1.03 2qbaT1 PHE 51 H -0.28 0.09 0.07 -0.55 8.34 7.68 2qbaT1 PHE 51 HA 0.00 -0.05 0.34 -0.75 4.62 4.15 2qbaT1 PHE 51 HB2 0.01 0.45 0.01 -0.04 3.15 3.58 2qbaT1 PHE 51 HB3 0.01 -0.11 0.01 -0.04 3.06 2.92 2qbaT1 PHE 51 HD2 0.01 0.06 -0.11 -0.04 7.28 7.20 2qbaT1 PHE 51 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.26 2qbaT1 PHE 51 HZ 0.01 -0.01 -0.09 -0.04 7.32 7.19 2qbaT1 GLU 52 H 0.10 0.52 -1.55 -0.55 8.60 7.12 2qbaT1 GLU 52 HA 0.05 0.42 0.32 -0.75 4.29 4.33 2qbaT1 GLU 52 HB2 0.05 0.04 0.00 -0.04 2.09 2.14 2qbaT1 GLU 52 HB3 0.03 -0.09 0.15 -0.04 1.99 2.04 2qbaT1 GLU 52 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 2qbaT1 GLU 52 HG3 0.02 -0.08 -0.24 -0.04 2.34 2.00 2qbaT1 VAL 53 H 0.09 0.56 0.07 -0.55 8.24 8.41 2qbaT1 VAL 53 HA 0.04 0.17 0.96 -0.75 4.13 4.55 2qbaT1 VAL 53 HB 0.02 0.01 -0.16 -0.04 2.12 1.95 2qbaT1 VAL 53 HG13 0.00 -0.10 -0.05 -0.04 0.97 0.78 2qbaT1 VAL 53 HG23 0.08 0.07 -0.25 -0.04 0.95 0.80 2qbaT1 GLU 54 H 0.02 -0.08 0.13 -0.55 8.60 8.12 2qbaT1 GLU 54 HA 0.02 0.22 0.47 -0.75 4.29 4.24 2qbaT1 GLU 54 HB2 0.01 -0.33 0.25 -0.04 2.09 1.97 2qbaT1 GLU 54 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 2qbaT1 GLU 54 HG2 0.01 0.11 0.06 -0.04 2.34 2.48 2qbaT1 GLU 54 HG3 0.01 -0.19 0.10 -0.04 2.34 2.22 2qbaT1 VAL 55 H 0.00 -0.23 0.08 -0.55 8.24 7.55 2qbaT1 VAL 55 HA 0.00 0.07 0.41 -0.75 4.13 3.85 2qbaT1 VAL 55 HB 0.02 0.29 0.13 -0.04 2.12 2.52 2qbaT1 VAL 55 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2qbaT1 VAL 55 HG23 0.01 -0.04 -0.39 -0.04 0.95 0.48 2qbaT1 GLU 56 H 0.01 0.13 0.20 -0.55 8.60 8.38 2qbaT1 GLU 56 HA 0.01 0.06 0.48 -0.75 4.29 4.09 2qbaT1 GLU 56 HB2 0.01 -0.12 -0.08 -0.04 2.09 1.85 2qbaT1 GLU 56 HB3 0.01 0.00 -0.04 -0.04 1.99 1.92 2qbaT1 GLU 56 HG2 0.01 0.05 -0.24 -0.04 2.34 2.11 2qbaT1 GLU 56 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.28 2qbaT1 VAL 57 H 0.01 0.33 0.14 -0.55 8.24 8.16 2qbaT1 VAL 57 HA 0.01 0.16 0.72 -0.75 4.13 4.26 2qbaT1 VAL 57 HB 0.01 -0.02 -0.15 -0.04 2.12 1.92 2qbaT1 VAL 57 HG13 0.02 0.00 -0.04 -0.04 0.97 0.91 2qbaT1 VAL 57 HG23 0.01 -0.10 0.10 -0.04 0.95 0.91 2qbaT1 VAL 58 H 0.02 0.08 0.06 -0.55 8.24 7.84 2qbaT1 VAL 58 HA 0.04 0.26 0.58 -0.75 4.13 4.26 2qbaT1 VAL 58 HB 0.02 0.23 0.17 -0.04 2.12 2.51 2qbaT1 VAL 58 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.79 2qbaT1 VAL 58 HG23 0.03 -0.04 -0.18 -0.04 0.95 0.72 2qbaT1 ASN 59 H 0.07 0.71 0.31 -0.55 8.53 9.08 2qbaT1 ASN 59 HA -0.01 0.07 1.06 -0.75 4.76 5.12 2qbaT1 ASN 59 HB2 -0.04 -0.01 0.22 -0.04 2.88 3.01 2qbaT1 ASN 59 HB3 -0.10 0.02 0.06 -0.04 2.79 2.73 2qbaT1 ASN 59 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.93 2qbaT1 ASN 59 HD22 0.00 0.00 0.01 -0.04 7.74 7.72 2qbaT1 THR 60 H -0.02 0.06 0.18 -0.55 8.28 7.95 2qbaT1 THR 60 HA 0.02 0.60 0.93 -0.75 4.39 5.19 2qbaT1 THR 60 HB -0.01 -0.14 0.15 -0.04 4.32 4.28 2qbaT1 THR 60 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.19 2qbaT1 LEU 61 H -0.07 0.00 0.24 -0.55 8.37 7.99 2qbaT1 LEU 61 HA -0.10 0.00 0.48 -0.75 4.35 3.98 2qbaT1 LEU 61 HB2 -0.15 0.01 0.11 -0.04 1.64 1.57 2qbaT1 LEU 61 HB3 -0.16 0.23 -0.19 -0.04 1.64 1.49 2qbaT1 LEU 61 HG -0.16 -0.13 -0.01 -0.04 1.64 1.30 2qbaT1 LEU 61 HD13 -0.23 0.05 -0.22 -0.04 0.93 0.49 2qbaT1 LEU 61 HD23 -0.26 0.00 -0.13 -0.04 0.89 0.46 2qbaT1 VAL 62 H -0.12 0.09 0.13 -0.55 8.24 7.79 2qbaT1 VAL 62 HA -0.22 0.19 0.49 -0.75 4.13 3.84 2qbaT1 VAL 62 HB -0.11 -0.01 -0.05 -0.04 2.12 1.91 2qbaT1 VAL 62 HG13 -0.09 -0.04 -0.08 -0.04 0.97 0.73 2qbaT1 VAL 62 HG23 -0.07 0.01 0.01 -0.04 0.95 0.86 2qbaT1 VAL 63 H -0.34 0.13 0.23 -0.55 8.24 7.71 2qbaT1 VAL 63 HA -0.29 0.13 0.90 -0.75 4.13 4.12 2qbaT1 VAL 63 HB -1.45 -0.04 0.21 -0.04 2.12 0.80 2qbaT1 VAL 63 HG13 -0.10 -0.09 -0.04 -0.04 0.97 0.70 2qbaT1 VAL 63 HG23 -1.18 0.05 -0.21 -0.04 0.95 -0.43 2qbaT1 LYS 64 H -0.10 0.17 0.07 -0.55 8.42 8.01 2qbaT1 LYS 64 HA -0.03 0.04 0.29 -0.75 4.32 3.87 2qbaT1 LYS 64 HB2 -0.02 -0.07 0.03 -0.04 1.87 1.76 2qbaT1 LYS 64 HB3 -0.00 0.10 -0.13 -0.04 1.79 1.72 2qbaT1 LYS 64 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 2qbaT1 LYS 64 HG3 -0.02 0.04 0.01 -0.04 1.46 1.44 2qbaT1 LYS 64 HD2 -0.07 -0.07 0.06 -0.04 1.69 1.57 2qbaT1 LYS 64 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.61 2qbaT1 LYS 64 HE2 -0.04 0.04 -0.05 -0.04 2.99 2.89 2qbaT1 LYS 64 HE3 -0.05 -0.00 -0.14 -0.04 2.99 2.76 2qbaT1 GLY 65 H 0.05 -0.08 -0.45 -0.55 8.43 7.40 2qbaT1 GLY 65 HA2 0.20 -0.10 0.35 -0.51 4.01 3.95 2qbaT1 GLY 65 HA3 0.14 0.26 0.30 -0.51 4.01 4.20 2qbaT1 LYS 66 H 0.09 0.02 0.08 -0.55 8.42 8.06 2qbaT1 LYS 66 HA 0.03 0.05 0.29 -0.75 4.32 3.94 2qbaT1 LYS 66 HB2 0.04 -0.00 0.01 -0.04 1.87 1.89 2qbaT1 LYS 66 HB3 0.03 0.05 0.05 -0.04 1.79 1.88 2qbaT1 LYS 66 HG2 0.05 0.02 0.03 -0.04 1.46 1.52 2qbaT1 LYS 66 HG3 0.08 -0.08 0.10 -0.04 1.46 1.52 2qbaT1 LYS 66 HD2 0.05 0.01 0.00 -0.04 1.69 1.71 2qbaT1 LYS 66 HD3 0.04 0.04 -0.00 -0.04 1.68 1.71 2qbaT1 LYS 66 HE2 0.05 0.01 0.00 -0.04 2.99 3.01 2qbaT1 LYS 66 HE3 0.08 -0.03 0.01 -0.04 2.99 3.01 2qbaT1 VAL 67 H 0.02 0.19 0.20 -0.55 8.24 8.10 2qbaT1 VAL 67 HA 0.01 0.16 1.05 -0.75 4.13 4.59 2qbaT1 VAL 67 HB 0.01 0.06 0.02 -0.04 2.12 2.18 2qbaT1 VAL 67 HG13 0.01 -0.01 0.04 -0.04 0.97 0.97 2qbaT1 VAL 67 HG23 -0.00 0.01 -0.29 -0.04 0.95 0.62 2qbaT1 LYS 68 H -0.01 0.82 0.41 -0.55 8.42 9.08 2qbaT1 LYS 68 HA -0.01 0.04 0.42 -0.75 4.32 4.02 2qbaT1 LYS 68 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.85 2qbaT1 LYS 68 HB3 0.00 0.13 0.25 -0.04 1.79 2.13 2qbaT1 LYS 68 HG2 0.01 -0.01 -0.15 -0.04 1.46 1.27 2qbaT1 LYS 68 HG3 0.01 -0.09 -0.66 -0.04 1.46 0.67 2qbaT1 LYS 68 HD2 -0.01 0.07 -0.03 -0.04 1.69 1.67 2qbaT1 LYS 68 HD3 -0.01 0.00 -0.24 -0.04 1.68 1.39 2qbaT1 LYS 68 HE2 0.00 0.02 -0.10 -0.04 2.99 2.87 2qbaT1 LYS 68 HE3 0.01 -0.01 -0.11 -0.04 2.99 2.84 2qbaT1 ARG 69 H -0.03 0.27 0.20 -0.55 8.46 8.35 2qbaT1 ARG 69 HA -0.14 -0.02 0.37 -0.75 4.34 3.79 2qbaT1 ARG 69 HB2 -0.10 0.32 0.19 -0.04 1.90 2.27 2qbaT1 ARG 69 HB3 -0.09 -0.08 -0.02 -0.04 1.80 1.57 2qbaT1 ARG 69 HG2 -0.19 0.00 -0.29 -0.04 1.67 1.15 2qbaT1 ARG 69 HG3 -0.41 0.26 -0.05 -0.04 1.67 1.42 2qbaT1 ARG 69 HD2 -0.19 0.06 0.05 -0.04 3.22 3.09 2qbaT1 ARG 69 HD3 -0.43 -0.01 -0.01 -0.04 3.22 2.73 2qbaT1 HIS 70 H -0.57 0.06 0.14 -0.55 8.41 7.50 2qbaT1 HIS 70 HA 0.00 0.11 0.66 -0.75 4.63 4.65 2qbaT1 HIS 70 HB2 0.00 -0.03 0.11 -0.04 3.26 3.30 2qbaT1 HIS 70 HB3 0.00 -0.01 0.10 -0.04 3.20 3.26 2qbaT1 HIS 70 HD2 0.00 0.00 0.03 -0.04 6.97 6.96 2qbaT1 HIS 70 HE1 0.00 0.00 -0.04 -0.04 7.75 7.68 2qbaT1 GLY 71 H 0.12 0.05 0.18 -0.55 8.43 8.23 2qbaT1 GLY 71 HA2 0.07 0.00 0.37 -0.51 4.01 3.94 2qbaT1 GLY 71 HA3 0.13 0.04 0.51 -0.51 4.01 4.17 2qbaT1 GLN 72 H 0.04 0.10 0.17 -0.55 8.47 8.24 2qbaT1 GLN 72 HA 0.02 0.11 0.47 -0.75 4.36 4.20 2qbaT1 GLN 72 HB2 0.02 0.00 0.05 -0.04 2.15 2.18 2qbaT1 GLN 72 HB3 0.01 0.02 0.15 -0.04 2.02 2.16 2qbaT1 GLN 72 HG2 0.02 0.03 0.03 -0.04 2.40 2.43 2qbaT1 GLN 72 HG3 0.02 -0.07 0.10 -0.04 2.39 2.40 2qbaT1 GLN 72 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 2qbaT1 GLN 72 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 2qbaT1 ARG 73 H 0.04 0.07 -0.46 -0.55 8.46 7.56 2qbaT1 ARG 73 HA 0.00 0.14 0.83 -0.75 4.34 4.55 2qbaT1 ARG 73 HB2 0.03 -0.04 0.03 -0.04 1.90 1.87 2qbaT1 ARG 73 HB3 -0.01 0.09 -0.00 -0.04 1.80 1.84 2qbaT1 ARG 73 HG2 0.02 -0.06 -0.19 -0.04 1.67 1.39 2qbaT1 ARG 73 HG3 0.02 -0.02 -0.02 -0.04 1.67 1.60 2qbaT1 ARG 73 HD2 0.00 -0.00 0.11 -0.04 3.22 3.28 2qbaT1 ARG 73 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2qbaT1 ILE 74 H -0.02 0.14 0.11 -0.55 8.25 7.93 2qbaT1 ILE 74 HA -0.05 0.21 0.67 -0.75 4.18 4.26 2qbaT1 ILE 74 HB -0.01 0.06 -0.25 -0.04 1.89 1.64 2qbaT1 ILE 74 HG12 -0.01 0.01 -0.12 -0.04 1.49 1.33 2qbaT1 ILE 74 HG13 -0.02 -0.40 -0.08 -0.04 1.21 0.67 2qbaT1 ILE 74 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.65 2qbaT1 ILE 74 HD13 -0.02 0.00 0.01 -0.04 0.88 0.83 2qbaT1 GLY 75 H -0.03 0.20 -0.09 -0.55 8.43 7.96 2qbaT1 GLY 75 HA2 -0.02 0.05 0.60 -0.51 4.01 4.13 2qbaT1 GLY 75 HA3 -0.04 0.06 0.33 -0.51 4.01 3.86 2qbaT1 ARG 76 H -0.00 0.17 0.19 -0.55 8.46 8.26 2qbaT1 ARG 76 HA 0.00 0.07 1.15 -0.75 4.34 4.81 2qbaT1 ARG 76 HB2 0.00 -0.10 0.03 -0.04 1.90 1.79 2qbaT1 ARG 76 HB3 0.01 0.02 0.10 -0.04 1.80 1.89 2qbaT1 ARG 76 HG2 0.02 0.21 -0.02 -0.04 1.67 1.84 2qbaT1 ARG 76 HG3 0.02 -0.07 0.00 -0.04 1.67 1.58 2qbaT1 ARG 76 HD2 0.01 0.02 -0.02 -0.04 3.22 3.20 2qbaT1 ARG 76 HD3 0.01 -0.11 -0.01 -0.04 3.22 3.07 2qbaT1 ARG 77 H 0.03 0.51 0.22 -0.55 8.46 8.66 2qbaT1 ARG 77 HA 0.02 0.06 0.57 -0.75 4.34 4.24 2qbaT1 ARG 77 HB2 0.06 0.16 -0.00 -0.04 1.90 2.08 2qbaT1 ARG 77 HB3 0.06 -0.24 0.24 -0.04 1.80 1.82 2qbaT1 ARG 77 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 2qbaT1 ARG 77 HG3 0.02 0.06 -0.02 -0.04 1.67 1.70 2qbaT1 ARG 77 HD2 0.05 -0.09 0.01 -0.04 3.22 3.15 2qbaT1 ARG 77 HD3 0.04 -0.03 0.04 -0.04 3.22 3.23 2qbaT1 SER 78 H 0.07 0.10 0.18 -0.55 8.46 8.25 2qbaT1 SER 78 HA 0.06 0.22 0.97 -0.75 4.49 4.99 2qbaT1 SER 78 HB2 0.06 -0.05 0.02 -0.04 3.95 3.94 2qbaT1 SER 78 HB3 0.07 0.04 0.08 -0.04 3.93 4.08 2qbaT1 ASP 79 H 0.09 0.09 0.16 -0.55 8.40 8.19 2qbaT1 ASP 79 HA 0.15 0.42 0.72 -0.75 4.63 5.16 2qbaT1 ASP 79 HB2 0.05 -0.07 0.07 -0.04 2.71 2.71 2qbaT1 ASP 79 HB3 0.00 -0.10 0.00 -0.04 2.70 2.56 2qbaT1 TRP 80 H -0.15 0.23 0.33 -0.55 7.97 7.84 2qbaT1 TRP 80 HA -0.01 0.13 0.68 -0.75 4.62 4.66 2qbaT1 TRP 80 HB2 -0.02 0.02 0.05 -0.04 3.23 3.25 2qbaT1 TRP 80 HB3 -0.01 0.06 -0.16 -0.04 3.23 3.08 2qbaT1 TRP 80 HD1 -0.01 0.19 -0.05 -0.04 7.22 7.31 2qbaT1 TRP 80 HE1 -0.02 -0.06 0.02 -0.04 10.20 10.10 2qbaT1 TRP 80 HE3 -0.06 0.19 0.02 -0.04 7.59 7.69 2qbaT1 TRP 80 HZ2 -0.09 -0.03 -0.02 -0.04 7.44 7.25 2qbaT1 TRP 80 HZ3 -0.32 -0.16 -0.02 -0.04 7.13 6.59 2qbaT1 TRP 80 HH2 -0.83 -0.05 -0.04 -0.04 7.19 6.22 2qbaT1 LYS 81 H 0.18 0.42 0.18 -0.55 8.42 8.64 2qbaT1 LYS 81 HA -0.14 0.11 0.52 -0.75 4.32 4.06 2qbaT1 LYS 81 HB2 0.05 0.17 0.10 -0.04 1.87 2.15 2qbaT1 LYS 81 HB3 0.06 0.01 -0.05 -0.04 1.79 1.77 2qbaT1 LYS 81 HG2 -0.01 -0.08 0.05 -0.04 1.46 1.38 2qbaT1 LYS 81 HG3 -0.04 -0.07 -0.11 -0.04 1.46 1.20 2qbaT1 LYS 81 HD2 0.01 0.23 -0.17 -0.04 1.69 1.71 2qbaT1 LYS 81 HD3 0.02 -0.05 -0.22 -0.04 1.68 1.39 2qbaT1 LYS 81 HE2 -0.01 -0.10 -0.06 -0.04 2.99 2.78 2qbaT1 LYS 81 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.86 2qbaT1 LYS 82 H -0.05 -0.02 0.26 -0.55 8.42 8.06 2qbaT1 LYS 82 HA 0.11 0.07 0.88 -0.75 4.32 4.61 2qbaT1 LYS 82 HB2 -0.26 0.23 -0.05 -0.04 1.87 1.76 2qbaT1 LYS 82 HB3 0.06 0.04 0.01 -0.04 1.79 1.86 2qbaT1 LYS 82 HG2 0.36 -0.07 -0.06 -0.04 1.46 1.65 2qbaT1 LYS 82 HG3 0.08 -0.10 0.04 -0.04 1.46 1.44 2qbaT1 LYS 82 HD2 -0.41 0.05 -0.09 -0.04 1.69 1.21 2qbaT1 LYS 82 HD3 0.04 0.06 -0.08 -0.04 1.68 1.66 2qbaT1 LYS 82 HE2 0.37 -0.02 -0.05 -0.04 2.99 3.25 2qbaT1 LYS 82 HE3 0.07 -0.09 -0.05 -0.04 2.99 2.89 2qbaT1 ALA 83 H 0.12 -0.08 0.21 -0.55 8.40 8.11 2qbaT1 ALA 83 HA 0.09 0.13 0.51 -0.75 4.34 4.31 2qbaT1 ALA 83 HB3 0.03 -0.07 0.21 -0.04 1.41 1.54 2qbaT1 TYR 84 H -0.08 -0.16 0.35 -0.55 8.29 7.85 2qbaT1 TYR 84 HA 0.00 -0.04 0.23 -0.75 4.56 4.00 2qbaT1 TYR 84 HB2 -0.01 0.77 0.10 -0.04 3.06 3.87 2qbaT1 TYR 84 HB3 -0.01 -0.08 0.24 -0.04 2.98 3.09 2qbaT1 TYR 84 HD2 -0.01 0.00 -0.21 -0.04 7.15 6.89 2qbaT1 TYR 84 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.74 2qbaT1 VAL 85 H -0.01 0.65 0.25 -0.55 8.24 8.59 2qbaT1 VAL 85 HA 0.03 0.14 0.44 -0.75 4.13 3.99 2qbaT1 VAL 85 HB -0.04 -0.18 0.03 -0.04 2.12 1.89 2qbaT1 VAL 85 HG13 -0.01 0.04 -0.09 -0.04 0.97 0.87 2qbaT1 VAL 85 HG23 -0.05 0.09 -0.01 -0.04 0.95 0.94 2qbaT1 THR 86 H -0.01 -0.27 0.13 -0.55 8.28 7.58 2qbaT1 THR 86 HA 0.00 -0.12 0.51 -0.75 4.39 4.03 2qbaT1 THR 86 HB 0.02 0.05 0.03 -0.04 4.32 4.38 2qbaT1 THR 86 HG23 0.05 0.05 -0.52 -0.04 1.22 0.76 2qbaT1 LEU 87 H -0.01 0.16 0.19 -0.55 8.37 8.17 2qbaT1 LEU 87 HA -0.00 0.01 1.03 -0.75 4.35 4.64 2qbaT1 LEU 87 HB2 -0.01 0.08 -0.08 -0.04 1.64 1.59 2qbaT1 LEU 87 HB3 -0.01 -0.21 0.03 -0.04 1.64 1.42 2qbaT1 LEU 87 HG -0.04 -0.17 -0.14 -0.04 1.64 1.25 2qbaT1 LEU 87 HD13 -0.05 0.05 -0.14 -0.04 0.93 0.75 2qbaT1 LEU 87 HD23 -0.04 0.06 -0.21 -0.04 0.89 0.66 2qbaT1 LYS 88 H 0.00 0.08 0.06 -0.55 8.42 8.00 2qbaT1 LYS 88 HA 0.00 0.16 0.37 -0.75 4.32 4.09 2qbaT1 LYS 88 HB2 0.01 -0.11 0.16 -0.04 1.87 1.89 2qbaT1 LYS 88 HB3 0.01 0.05 0.15 -0.04 1.79 1.96 2qbaT1 LYS 88 HG2 0.01 0.01 -0.04 -0.04 1.46 1.40 2qbaT1 LYS 88 HG3 0.01 0.09 -0.01 -0.04 1.46 1.50 2qbaT1 LYS 88 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2qbaT1 LYS 88 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 2qbaT1 LYS 88 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 2qbaT1 LYS 88 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 2qbaT1 GLU 89 H 0.01 0.04 0.14 -0.55 8.60 8.24 2qbaT1 GLU 89 HA 0.00 0.33 0.90 -0.75 4.29 4.76 2qbaT1 GLU 89 HB2 0.01 -0.00 0.01 -0.04 2.09 2.06 2qbaT1 GLU 89 HB3 0.00 0.08 0.13 -0.04 1.99 2.16 2qbaT1 GLU 89 HG2 0.00 -0.10 -0.16 -0.04 2.34 2.04 2qbaT1 GLU 89 HG3 0.00 0.04 -0.04 -0.04 2.34 2.31 2qbaT1 GLY 90 H 0.01 -0.14 0.04 -0.55 8.43 7.79 2qbaT1 GLY 90 HA2 0.01 0.22 0.40 -0.51 4.01 4.13 2qbaT1 GLY 90 HA3 0.01 -0.12 0.38 -0.51 4.01 3.77 2qbaT1 GLN 91 H -0.00 0.01 -0.87 -0.55 8.47 7.06 2qbaT1 GLN 91 HA -0.01 -0.07 0.30 -0.75 4.36 3.83 2qbaT1 GLN 91 HB2 -0.00 0.12 0.07 -0.04 2.15 2.29 2qbaT1 GLN 91 HB3 -0.01 0.09 -0.02 -0.04 2.02 2.03 2qbaT1 GLN 91 HG2 -0.01 -0.17 -0.07 -0.04 2.40 2.10 2qbaT1 GLN 91 HG3 -0.00 0.08 -0.22 -0.04 2.39 2.21 2qbaT1 GLN 91 HE21 -0.00 -0.03 0.11 -0.04 6.97 7.01 2qbaT1 GLN 91 HE22 -0.00 0.08 0.05 -0.04 7.69 7.77 2qbaT1 ASN 92 H 0.01 0.08 0.42 -0.55 8.53 8.49 2qbaT1 ASN 92 HA 0.00 0.21 0.85 -0.75 4.76 5.07 2qbaT1 ASN 92 HB2 0.01 -0.02 0.10 -0.04 2.88 2.94 2qbaT1 ASN 92 HB3 0.01 -0.02 0.02 -0.04 2.79 2.76 2qbaT1 ASN 92 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.92 2qbaT1 ASN 92 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 2qbaT1 LEU 93 H 0.01 0.00 0.12 -0.55 8.37 7.96 2qbaT1 LEU 93 HA 0.01 0.27 0.72 -0.75 4.35 4.60 2qbaT1 LEU 93 HB2 0.04 0.03 0.09 -0.04 1.64 1.76 2qbaT1 LEU 93 HB3 0.04 0.01 0.07 -0.04 1.64 1.71 2qbaT1 LEU 93 HG 0.04 0.02 -0.01 -0.04 1.64 1.65 2qbaT1 LEU 93 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 2qbaT1 LEU 93 HD23 0.02 0.02 -0.27 -0.04 0.89 0.62