============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 4 0.900 24.431 -11.274 -27.616 -99.200 -91.000 TYR 48 0.840 12.484 -12.551 -43.377 -99.200 -91.000 TYR 59 0.840 9.583 -28.209 -36.442 -99.200 -91.000 HIS 69 0.900 15.374 -21.580 -49.706 -99.200 -91.000 HIS 73 0.900 10.176 -18.426 -49.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsqA1 GLU 2 HA 0.02 -0.05 0.12 -0.75 4.29 3.62 2dsqA1 GLU 2 HB2 0.01 -0.00 0.05 -0.04 2.09 2.11 2dsqA1 GLU 2 HB3 0.03 -0.02 0.11 -0.04 1.99 2.07 2dsqA1 GLU 2 HG2 0.02 0.01 0.04 -0.04 2.34 2.37 2dsqA1 GLU 2 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 2dsqA1 ALA 3 H 0.08 0.04 0.06 -0.55 8.40 8.03 2dsqA1 ALA 3 HA 0.05 0.05 0.37 -0.75 4.34 4.05 2dsqA1 ALA 3 HB3 0.11 0.01 0.01 -0.04 1.41 1.51 2dsqA1 ILE 4 H 0.03 0.10 0.15 -0.55 8.25 7.98 2dsqA1 ILE 4 HA 0.07 0.11 0.77 -0.75 4.18 4.38 2dsqA1 ILE 4 HB 0.00 -0.05 0.17 -0.04 1.89 1.97 2dsqA1 ILE 4 HG12 0.02 0.02 0.04 -0.04 1.49 1.53 2dsqA1 ILE 4 HG13 0.01 -0.03 0.04 -0.04 1.21 1.19 2dsqA1 ILE 4 HG23 0.02 0.00 -0.11 -0.04 0.93 0.80 2dsqA1 ILE 4 HD13 0.02 0.01 -0.01 -0.04 0.88 0.87 2dsqA1 HIS 5 H 0.16 0.19 0.12 -0.55 8.41 8.33 2dsqA1 HIS 5 HA -0.00 0.12 0.69 -0.75 4.63 4.68 2dsqA1 HIS 5 HB2 -0.00 -0.01 -0.04 -0.04 3.26 3.17 2dsqA1 HIS 5 HB3 -0.00 0.21 -0.14 -0.04 3.20 3.22 2dsqA1 HIS 5 HD2 -0.00 0.09 -0.41 -0.04 6.97 6.60 2dsqA1 HIS 5 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.65 2dsqA1 CYS 6 H 0.02 0.12 0.09 -0.55 8.50 8.18 2dsqA1 CYS 6 HA 0.03 0.11 0.75 -0.75 4.58 4.72 2dsqA1 CYS 6 HB2 0.02 -0.04 0.11 -0.04 2.97 3.01 2dsqA1 CYS 6 HB3 0.02 0.15 0.01 -0.04 2.97 3.12 2dsqA1 PRO 7 HA 0.03 0.05 0.44 -0.51 4.44 4.45 2dsqA1 PRO 7 HB2 0.02 0.06 -0.07 -0.04 2.28 2.24 2dsqA1 PRO 7 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 2dsqA1 PRO 7 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 2dsqA1 PRO 7 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 2dsqA1 PRO 7 HD2 0.03 0.04 0.27 -0.04 3.68 3.97 2dsqA1 PRO 7 HD3 0.03 0.17 0.13 -0.04 3.65 3.94 2dsqA1 PRO 8 HA 0.03 0.06 0.41 -0.51 4.44 4.42 2dsqA1 PRO 8 HB2 0.01 0.04 -0.10 -0.04 2.28 2.19 2dsqA1 PRO 8 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2dsqA1 PRO 8 HG2 0.00 -0.03 0.05 -0.04 2.03 2.01 2dsqA1 PRO 8 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 2dsqA1 PRO 8 HD2 0.01 0.03 0.21 -0.04 3.68 3.88 2dsqA1 PRO 8 HD3 0.01 0.16 0.17 -0.04 3.65 3.95 2dsqA1 CYS 9 H 0.02 0.12 0.16 -0.55 8.50 8.25 2dsqA1 CYS 9 HA 0.01 0.02 0.57 -0.75 4.58 4.42 2dsqA1 CYS 9 HB2 0.01 -0.03 0.18 -0.04 2.97 3.08 2dsqA1 CYS 9 HB3 0.01 0.03 0.02 -0.04 2.97 2.99 2dsqA1 SER 10 H 0.01 0.08 0.15 -0.55 8.46 8.15 2dsqA1 SER 10 HA 0.00 0.18 0.47 -0.75 4.49 4.39 2dsqA1 SER 10 HB2 0.00 -0.09 0.22 -0.04 3.95 4.04 2dsqA1 SER 10 HB3 0.00 0.19 0.13 -0.04 3.93 4.20 2dsqA1 GLU 11 H 0.00 0.16 0.19 -0.55 8.60 8.40 2dsqA1 GLU 11 HA 0.00 0.27 0.87 -0.75 4.29 4.68 2dsqA1 GLU 11 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 2dsqA1 GLU 11 HB3 0.00 0.07 0.09 -0.04 1.99 2.11 2dsqA1 GLU 11 HG2 0.00 0.00 -0.22 -0.04 2.34 2.08 2dsqA1 GLU 11 HG3 0.00 0.06 -0.01 -0.04 2.34 2.35 2dsqA1 GLU 12 H 0.00 0.08 0.08 -0.55 8.60 8.22 2dsqA1 GLU 12 HA 0.00 0.19 0.69 -0.75 4.29 4.42 2dsqA1 GLU 12 HB2 0.00 -0.03 0.11 -0.04 2.09 2.13 2dsqA1 GLU 12 HB3 0.00 0.08 0.07 -0.04 1.99 2.10 2dsqA1 GLU 12 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 2dsqA1 GLU 12 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 2dsqA1 LYS 13 H 0.00 0.05 -0.40 -0.55 8.42 7.52 2dsqA1 LYS 13 HA 0.00 0.23 0.72 -0.75 4.32 4.53 2dsqA1 LYS 13 HB2 0.01 -0.02 -0.02 -0.04 1.87 1.80 2dsqA1 LYS 13 HB3 0.01 -0.01 0.01 -0.04 1.79 1.75 2dsqA1 LYS 13 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 2dsqA1 LYS 13 HG3 0.01 0.03 0.09 -0.04 1.46 1.54 2dsqA1 LYS 13 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 2dsqA1 LYS 13 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2dsqA1 LYS 13 HE2 0.01 0.06 -0.01 -0.04 2.99 3.01 2dsqA1 LYS 13 HE3 0.01 0.00 0.04 -0.04 2.99 3.00 2dsqA1 LEU 14 H 0.00 -0.02 -0.47 -0.55 8.37 7.34 2dsqA1 LEU 14 HA 0.01 0.26 0.81 -0.75 4.35 4.67 2dsqA1 LEU 14 HB2 0.00 0.18 0.01 -0.04 1.64 1.79 2dsqA1 LEU 14 HB3 0.00 0.01 -0.07 -0.04 1.64 1.55 2dsqA1 LEU 14 HG 0.01 0.01 -0.06 -0.04 1.64 1.55 2dsqA1 LEU 14 HD13 0.01 0.04 -0.02 -0.04 0.93 0.91 2dsqA1 LEU 14 HD23 0.01 0.00 0.07 -0.04 0.89 0.92 2dsqA1 ALA 15 H 0.00 0.20 0.05 -0.55 8.40 8.10 2dsqA1 ALA 15 HA 0.00 0.17 0.71 -0.75 4.34 4.47 2dsqA1 ALA 15 HB3 0.00 0.00 0.12 -0.04 1.41 1.50 2dsqA1 ARG 16 H 0.00 -0.04 -0.38 -0.55 8.46 7.49 2dsqA1 ARG 16 HA 0.00 0.17 0.53 -0.75 4.34 4.29 2dsqA1 CYS 17 H 0.00 0.09 -0.83 -0.55 8.50 7.22 2dsqA1 CYS 17 HA 0.01 -0.03 0.39 -0.75 4.58 4.19 2dsqA1 CYS 17 HB2 0.00 0.25 0.02 -0.04 2.97 3.21 2dsqA1 CYS 17 HB3 0.00 0.04 -0.11 -0.04 2.97 2.87 2dsqA1 ARG 18 H 0.01 0.05 0.16 -0.55 8.46 8.12 2dsqA1 ARG 18 HA 0.00 0.15 0.57 -0.75 4.34 4.32 2dsqA1 ARG 18 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 2dsqA1 ARG 18 HB3 0.01 -0.05 0.15 -0.04 1.80 1.86 2dsqA1 ARG 18 HG2 0.00 -0.05 -0.57 -0.04 1.67 1.01 2dsqA1 ARG 18 HG3 0.00 0.08 -0.16 -0.04 1.67 1.55 2dsqA1 ARG 18 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2dsqA1 ARG 18 HD3 0.00 -0.04 -0.09 -0.04 3.22 3.06 2dsqA1 PRO 19 HA 0.00 0.19 0.78 -0.51 4.44 4.90 2dsqA1 PRO 19 HB2 0.00 -0.03 -0.01 -0.04 2.28 2.20 2dsqA1 PRO 19 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 2dsqA1 PRO 19 HG2 0.00 -0.03 0.09 -0.04 2.03 2.05 2dsqA1 PRO 19 HG3 0.00 0.08 0.05 -0.04 2.03 2.12 2dsqA1 PRO 19 HD2 0.00 0.02 0.18 -0.04 3.68 3.84 2dsqA1 PRO 19 HD3 0.00 0.26 0.24 -0.04 3.65 4.11 2dsqA1 PRO 20 HA 0.00 -0.00 0.39 -0.51 4.44 4.32 2dsqA1 PRO 20 HB2 0.00 -0.02 -0.19 -0.04 2.28 2.03 2dsqA1 PRO 20 HB3 0.01 0.00 -0.09 -0.04 2.02 1.90 2dsqA1 PRO 20 HG2 0.01 -0.02 -0.38 -0.04 2.03 1.59 2dsqA1 PRO 20 HG3 0.01 0.19 -0.05 -0.04 2.03 2.13 2dsqA1 PRO 20 HD2 0.00 0.02 0.10 -0.04 3.68 3.76 2dsqA1 PRO 20 HD3 0.00 0.45 0.21 -0.04 3.65 4.27 2dsqA1 VAL 21 H 0.00 0.10 0.13 -0.55 8.24 7.92 2dsqA1 VAL 21 HA 0.00 0.00 0.28 -0.75 4.13 3.66 2dsqA1 VAL 21 HB 0.00 0.04 0.12 -0.04 2.12 2.24 2dsqA1 VAL 21 HG13 0.00 -0.01 0.15 -0.04 0.97 1.07 2dsqA1 VAL 21 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 2dsqA1 GLY 22 H 0.00 0.17 0.22 -0.55 8.43 8.28 2dsqA1 GLY 22 HA2 0.00 -0.04 0.38 -0.51 4.01 3.84 2dsqA1 GLY 22 HA3 0.00 0.01 0.28 -0.51 4.01 3.79 2dsqA1 CYS 23 H 0.00 0.28 0.10 -0.55 8.50 8.33 2dsqA1 CYS 23 HA 0.00 0.12 0.41 -0.75 4.58 4.36 2dsqA1 CYS 23 HB2 0.00 0.05 -0.17 -0.04 2.97 2.81 2dsqA1 CYS 23 HB3 0.00 -0.07 0.18 -0.04 2.97 3.05 2dsqA1 GLU 24 H 0.00 0.17 0.10 -0.55 8.60 8.33 2dsqA1 GLU 24 HA 0.00 0.05 0.47 -0.75 4.29 4.06 2dsqA1 GLU 24 HB2 0.00 -0.01 0.13 -0.04 2.09 2.17 2dsqA1 GLU 24 HB3 0.00 0.01 -0.06 -0.04 1.99 1.90 2dsqA1 GLU 24 HG2 0.00 0.00 0.07 -0.04 2.34 2.37 2dsqA1 GLU 24 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 2dsqA1 GLU 25 H 0.00 0.15 -0.19 -0.55 8.60 8.01 2dsqA1 GLU 25 HA 0.00 0.15 0.55 -0.75 4.29 4.24 2dsqA1 GLU 25 HB2 0.00 0.08 0.05 -0.04 2.09 2.17 2dsqA1 GLU 25 HB3 0.00 -0.11 -0.11 -0.04 1.99 1.74 2dsqA1 GLU 25 HG2 0.00 -0.07 -0.35 -0.04 2.34 1.89 2dsqA1 GLU 25 HG3 0.00 0.23 -0.13 -0.04 2.34 2.41 2dsqA1 LEU 26 H 0.00 0.15 0.13 -0.55 8.37 8.11 2dsqA1 LEU 26 HA 0.00 0.31 1.07 -0.75 4.35 4.98 2dsqA1 LEU 26 HB2 0.00 -0.07 0.12 -0.04 1.64 1.65 2dsqA1 LEU 26 HB3 0.00 0.07 0.00 -0.04 1.64 1.68 2dsqA1 LEU 26 HG 0.00 -0.09 -0.09 -0.04 1.64 1.42 2dsqA1 LEU 26 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 2dsqA1 LEU 26 HD23 0.00 0.04 -0.08 -0.04 0.89 0.82 2dsqA1 VAL 27 H 0.00 0.56 0.14 -0.55 8.24 8.39 2dsqA1 VAL 27 HA 0.00 0.12 0.73 -0.75 4.13 4.23 2dsqA1 VAL 27 HB 0.00 0.07 0.01 -0.04 2.12 2.16 2dsqA1 VAL 27 HG13 0.00 0.03 -0.23 -0.04 0.97 0.73 2dsqA1 VAL 27 HG23 0.01 0.02 -0.38 -0.04 0.95 0.56 2dsqA1 ARG 28 H 0.00 0.07 0.10 -0.55 8.46 8.08 2dsqA1 ARG 28 HA 0.01 0.21 0.55 -0.75 4.34 4.35 2dsqA1 ARG 28 HB2 0.00 -0.08 0.08 -0.04 1.90 1.86 2dsqA1 ARG 28 HB3 0.00 -0.10 0.13 -0.04 1.80 1.79 2dsqA1 ARG 28 HG2 0.00 -0.01 -0.07 -0.04 1.67 1.55 2dsqA1 ARG 28 HG3 0.01 0.17 -0.05 -0.04 1.67 1.76 2dsqA1 ARG 28 HD2 0.01 0.06 -0.01 -0.04 3.22 3.23 2dsqA1 ARG 28 HD3 0.00 -0.14 -0.00 -0.04 3.22 3.05 2dsqA1 GLU 29 H 0.01 0.70 0.17 -0.55 8.60 8.93 2dsqA1 GLU 29 HA 0.01 -0.02 0.31 -0.75 4.29 3.84 2dsqA1 GLU 29 HB2 0.01 0.04 -0.16 -0.04 2.09 1.93 2dsqA1 GLU 29 HB3 0.02 0.08 -0.08 -0.04 1.99 1.97 2dsqA1 GLU 29 HG2 0.01 0.04 -0.09 -0.04 2.34 2.26 2dsqA1 GLU 29 HG3 0.01 0.02 -0.37 -0.04 2.34 1.96 2dsqA1 PRO 30 HA 0.00 0.11 0.60 -0.51 4.44 4.64 2dsqA1 PRO 30 HB2 0.05 -0.02 -0.07 -0.04 2.28 2.20 2dsqA1 PRO 30 HB3 0.01 0.19 -0.06 -0.04 2.02 2.12 2dsqA1 PRO 30 HG2 0.05 0.08 -0.12 -0.04 2.03 2.01 2dsqA1 PRO 30 HG3 0.03 0.08 -0.33 -0.04 2.03 1.78 2dsqA1 PRO 30 HD2 0.03 0.01 0.13 -0.04 3.68 3.81 2dsqA1 PRO 30 HD3 0.02 0.05 0.12 -0.04 3.65 3.80 2dsqA1 GLY 31 H -0.01 0.14 0.16 -0.55 8.43 8.18 2dsqA1 GLY 31 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 2dsqA1 GLY 31 HA3 0.02 0.01 0.61 -0.51 4.01 4.14 2dsqA1 CYS 32 H 0.02 0.10 0.16 -0.55 8.50 8.23 2dsqA1 CYS 32 HA 0.01 0.21 0.70 -0.75 4.58 4.74 2dsqA1 CYS 32 HB2 0.02 -0.03 0.05 -0.04 2.97 2.97 2dsqA1 CYS 32 HB3 0.02 0.05 0.13 -0.04 2.97 3.12 2dsqA1 GLY 33 H 0.02 0.20 -0.30 -0.55 8.43 7.80 2dsqA1 GLY 33 HA2 0.01 -0.07 0.37 -0.51 4.01 3.81 2dsqA1 GLY 33 HA3 0.02 0.05 0.19 -0.51 4.01 3.75 2dsqA1 CYS 34 H 0.01 0.05 0.19 -0.55 8.50 8.20 2dsqA1 CYS 34 HA 0.01 0.21 0.56 -0.75 4.58 4.61 2dsqA1 CYS 34 HB2 0.01 0.01 0.12 -0.04 2.97 3.07 2dsqA1 CYS 34 HB3 0.01 -0.02 0.11 -0.04 2.97 3.03 2dsqA1 CYS 35 H 0.01 -0.04 -0.17 -0.55 8.50 7.75 2dsqA1 CYS 35 HA 0.01 0.27 0.89 -0.75 4.58 4.99 2dsqA1 CYS 35 HB2 0.01 0.01 0.08 -0.04 2.97 3.02 2dsqA1 CYS 35 HB3 0.01 0.01 0.25 -0.04 2.97 3.19 2dsqA1 ALA 36 H 0.01 0.23 0.21 -0.55 8.40 8.29 2dsqA1 ALA 36 HA 0.01 0.32 1.00 -0.75 4.34 4.90 2dsqA1 ALA 36 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 2dsqA1 THR 37 H 0.01 0.68 0.23 -0.55 8.28 8.66 2dsqA1 THR 37 HA 0.01 0.13 0.63 -0.75 4.39 4.40 2dsqA1 THR 37 HB 0.01 -0.08 0.21 -0.04 4.32 4.42 2dsqA1 THR 37 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 2dsqA1 CYS 38 H 0.01 0.11 0.14 -0.55 8.50 8.21 2dsqA1 CYS 38 HA 0.01 0.23 0.95 -0.75 4.58 5.01 2dsqA1 CYS 38 HB2 0.01 0.03 0.09 -0.04 2.97 3.05 2dsqA1 CYS 38 HB3 0.01 -0.08 0.18 -0.04 2.97 3.03 2dsqA1 ALA 39 H 0.01 0.23 0.13 -0.55 8.40 8.21 2dsqA1 ALA 39 HA 0.01 0.30 0.33 -0.75 4.34 4.23 2dsqA1 ALA 39 HB3 0.00 -0.04 -0.15 -0.04 1.41 1.18 2dsqA1 LEU 40 H 0.01 0.27 0.09 -0.55 8.37 8.19 2dsqA1 LEU 40 HA 0.01 0.16 0.86 -0.75 4.35 4.62 2dsqA1 LEU 40 HB2 0.01 -0.10 -0.11 -0.04 1.64 1.39 2dsqA1 LEU 40 HB3 0.01 0.04 -0.02 -0.04 1.64 1.63 2dsqA1 LEU 40 HG 0.01 0.07 -0.39 -0.04 1.64 1.28 2dsqA1 LEU 40 HD13 0.02 0.01 -0.07 -0.04 0.93 0.84 2dsqA1 LEU 40 HD23 0.01 0.02 -0.11 -0.04 0.89 0.78 2dsqA1 GLY 41 H 0.01 0.15 0.08 -0.55 8.43 8.13 2dsqA1 GLY 41 HA2 0.01 0.08 0.58 -0.51 4.01 4.17 2dsqA1 GLY 41 HA3 0.01 0.06 0.27 -0.51 4.01 3.84 2dsqA1 LEU 42 H 0.01 0.10 0.11 -0.55 8.37 8.03 2dsqA1 LEU 42 HA 0.01 0.20 0.45 -0.75 4.35 4.25 2dsqA1 LEU 42 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 2dsqA1 LEU 42 HB3 0.00 -0.02 0.13 -0.04 1.64 1.72 2dsqA1 LEU 42 HG 0.01 0.13 0.04 -0.04 1.64 1.78 2dsqA1 LEU 42 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.86 2dsqA1 LEU 42 HD23 0.01 0.01 -0.16 -0.04 0.89 0.71 2dsqA1 GLY 43 H 0.02 0.46 0.23 -0.55 8.43 8.59 2dsqA1 GLY 43 HA2 0.02 -0.02 0.32 -0.51 4.01 3.82 2dsqA1 GLY 43 HA3 0.01 0.14 0.79 -0.51 4.01 4.45 2dsqA1 MET 44 H 0.01 0.34 -0.17 -0.55 8.47 8.11 2dsqA1 MET 44 HA 0.01 0.10 0.46 -0.75 4.52 4.34 2dsqA1 MET 44 HB2 0.01 -0.00 0.07 -0.04 2.15 2.19 2dsqA1 MET 44 HB3 0.01 0.13 0.06 -0.04 2.03 2.19 2dsqA1 MET 44 HG2 0.01 0.03 -0.02 -0.04 2.63 2.61 2dsqA1 MET 44 HG3 0.01 -0.02 -0.11 -0.04 2.56 2.40 2dsqA1 MET 44 HE3 0.01 0.01 0.01 -0.04 2.10 2.08 2dsqA1 PRO 45 HA 0.02 0.57 0.76 -0.51 4.44 5.28 2dsqA1 PRO 45 HB2 0.03 0.12 0.08 -0.04 2.28 2.46 2dsqA1 PRO 45 HB3 0.02 -0.01 0.20 -0.04 2.02 2.19 2dsqA1 PRO 45 HG2 0.02 -0.02 0.13 -0.04 2.03 2.12 2dsqA1 PRO 45 HG3 0.02 -0.01 0.11 -0.04 2.03 2.11 2dsqA1 PRO 45 HD2 0.01 -0.01 0.27 -0.04 3.68 3.91 2dsqA1 PRO 45 HD3 0.02 0.15 0.23 -0.04 3.65 4.00 2dsqA1 CYS 46 H 0.02 0.43 0.13 -0.55 8.50 8.54 2dsqA1 CYS 46 HA 0.02 0.10 0.59 -0.75 4.58 4.54 2dsqA1 CYS 46 HB2 0.01 0.04 0.00 -0.04 2.97 2.99 2dsqA1 CYS 46 HB3 0.02 0.13 -0.28 -0.04 2.97 2.80 2dsqA1 GLY 47 H 0.01 0.31 0.18 -0.55 8.43 8.38 2dsqA1 GLY 47 HA2 -0.03 0.06 0.43 -0.51 4.01 3.96 2dsqA1 GLY 47 HA3 -0.01 0.09 0.54 -0.51 4.01 4.13 2dsqA1 VAL 48 H -0.15 0.61 0.22 -0.55 8.24 8.37 2dsqA1 VAL 48 HA -0.21 0.07 0.33 -0.75 4.13 3.57 2dsqA1 VAL 48 HB -0.77 0.05 0.07 -0.04 2.12 1.43 2dsqA1 VAL 48 HG13 -0.47 -0.00 0.05 -0.04 0.97 0.51 2dsqA1 VAL 48 HG23 -0.20 0.02 -0.13 -0.04 0.95 0.60 2dsqA1 TYR 49 H -0.03 -0.07 -0.37 -0.55 8.29 7.28 2dsqA1 TYR 49 HA -0.00 0.23 0.95 -0.75 4.56 4.99 2dsqA1 TYR 49 HB2 0.01 0.00 -0.05 -0.04 3.06 2.98 2dsqA1 TYR 49 HB3 0.01 -0.00 0.08 -0.04 2.98 3.02 2dsqA1 TYR 49 HD2 0.00 0.10 -0.00 -0.04 7.15 7.21 2dsqA1 TYR 49 HE2 -0.02 0.00 0.01 -0.04 6.85 6.81 2dsqA1 THR 50 H 0.04 -0.06 -0.13 -0.55 8.28 7.58 2dsqA1 THR 50 HA 0.06 0.13 0.62 -0.75 4.39 4.45 2dsqA1 THR 50 HB 0.03 0.09 0.16 -0.04 4.32 4.56 2dsqA1 THR 50 HG23 0.05 -0.03 -0.05 -0.04 1.22 1.16 2dsqA1 PRO 51 HA 0.02 0.05 0.52 -0.51 4.44 4.51 2dsqA1 PRO 51 HB2 0.01 -0.01 -0.11 -0.04 2.28 2.14 2dsqA1 PRO 51 HB3 0.01 0.16 0.07 -0.04 2.02 2.22 2dsqA1 PRO 51 HG2 0.02 0.02 0.06 -0.04 2.03 2.08 2dsqA1 PRO 51 HG3 0.02 0.01 0.09 -0.04 2.03 2.11 2dsqA1 PRO 51 HD2 0.03 0.07 0.20 -0.04 3.68 3.93 2dsqA1 PRO 51 HD3 0.03 0.12 0.16 -0.04 3.65 3.92 2dsqA1 ARG 52 H 0.01 0.16 0.05 -0.55 8.46 8.13 2dsqA1 ARG 52 HA 0.00 0.04 0.52 -0.75 4.34 4.15 2dsqA1 ARG 52 HB2 0.00 0.01 0.00 -0.04 1.90 1.87 2dsqA1 ARG 52 HB3 -0.00 -0.06 0.08 -0.04 1.80 1.78 2dsqA1 ARG 52 HG2 -0.01 -0.03 -0.02 -0.04 1.67 1.57 2dsqA1 ARG 52 HG3 0.00 0.05 -0.01 -0.04 1.67 1.67 2dsqA1 ARG 52 HD2 -0.00 -0.06 0.03 -0.04 3.22 3.15 2dsqA1 ARG 52 HD3 -0.01 -0.11 0.01 -0.04 3.22 3.07 2dsqA1 CYS 53 H 0.00 0.02 0.07 -0.55 8.50 8.05 2dsqA1 CYS 53 HA 0.01 0.00 0.43 -0.75 4.58 4.26 2dsqA1 CYS 53 HB2 0.01 0.12 -0.20 -0.04 2.97 2.85 2dsqA1 CYS 53 HB3 0.01 -0.00 -0.09 -0.04 2.97 2.84 2dsqA1 GLY 54 H 0.00 0.40 0.17 -0.55 8.43 8.46 2dsqA1 GLY 54 HA2 0.00 0.11 0.53 -0.51 4.01 4.14 2dsqA1 GLY 54 HA3 0.00 -0.01 0.30 -0.51 4.01 3.80 2dsqA1 SER 55 H -0.00 0.08 0.10 -0.55 8.46 8.10 2dsqA1 SER 55 HA -0.00 0.06 0.35 -0.75 4.49 4.15 2dsqA1 SER 55 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 2dsqA1 SER 55 HB3 -0.00 0.00 0.09 -0.04 3.93 3.97 2dsqA1 GLY 56 H -0.01 0.16 0.16 -0.55 8.43 8.20 2dsqA1 GLY 56 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 2dsqA1 GLY 56 HA3 -0.01 0.05 0.39 -0.51 4.01 3.94 2dsqA1 LEU 57 H -0.01 0.43 -0.41 -0.55 8.37 7.83 2dsqA1 LEU 57 HA -0.01 0.14 1.03 -0.75 4.35 4.74 2dsqA1 LEU 57 HB2 0.00 -0.01 -0.19 -0.04 1.64 1.40 2dsqA1 LEU 57 HB3 0.00 0.05 -0.20 -0.04 1.64 1.45 2dsqA1 LEU 57 HG -0.00 0.30 -0.36 -0.04 1.64 1.54 2dsqA1 LEU 57 HD13 0.00 -0.07 -0.16 -0.04 0.93 0.66 2dsqA1 LEU 57 HD23 -0.00 -0.04 -0.29 -0.04 0.89 0.52 2dsqA1 ARG 58 H -0.01 0.31 0.18 -0.55 8.46 8.39 2dsqA1 ARG 58 HA 0.01 0.18 0.55 -0.75 4.34 4.32 2dsqA1 ARG 58 HB2 0.02 0.02 0.11 -0.04 1.90 2.00 2dsqA1 ARG 58 HB3 -0.01 -0.01 -0.05 -0.04 1.80 1.68 2dsqA1 ARG 58 HG2 -0.05 -0.07 -0.09 -0.04 1.67 1.42 2dsqA1 ARG 58 HG3 0.08 0.09 -0.43 -0.04 1.67 1.37 2dsqA1 ARG 58 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2dsqA1 ARG 58 HD3 -0.06 -0.03 -0.08 -0.04 3.22 3.01 2dsqA1 CYS 59 H 0.03 0.16 0.06 -0.55 8.50 8.20 2dsqA1 CYS 59 HA 0.05 0.05 0.38 -0.75 4.58 4.31 2dsqA1 CYS 59 HB2 0.01 -0.01 -0.01 -0.04 2.97 2.92 2dsqA1 CYS 59 HB3 0.01 0.01 0.02 -0.04 2.97 2.98 2dsqA1 TYR 60 H 0.12 0.49 0.16 -0.55 8.29 8.51 2dsqA1 TYR 60 HA -0.01 0.21 0.95 -0.75 4.56 4.95 2dsqA1 TYR 60 HB2 -0.01 -0.04 -0.18 -0.04 3.06 2.79 2dsqA1 TYR 60 HB3 -0.00 0.02 -0.02 -0.04 2.98 2.93 2dsqA1 TYR 60 HD2 -0.01 0.06 -0.06 -0.04 7.15 7.10 2dsqA1 TYR 60 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.75 2dsqA1 PRO 61 HA -0.07 0.14 0.58 -0.51 4.44 4.58 2dsqA1 PRO 61 HB2 -0.20 0.02 0.01 -0.04 2.28 2.08 2dsqA1 PRO 61 HB3 -0.12 0.03 0.13 -0.04 2.02 2.01 2dsqA1 PRO 61 HG2 -0.38 -0.02 0.06 -0.04 2.03 1.65 2dsqA1 PRO 61 HG3 -0.23 0.10 0.06 -0.04 2.03 1.93 2dsqA1 PRO 61 HD2 -1.58 0.08 0.19 -0.04 3.68 2.33 2dsqA1 PRO 61 HD3 -0.52 0.18 0.22 -0.04 3.65 3.49 2dsqA1 PRO 62 HA 0.04 0.08 0.41 -0.51 4.44 4.46 2dsqA1 PRO 62 HB2 0.01 -0.03 -0.09 -0.04 2.28 2.13 2dsqA1 PRO 62 HB3 0.02 0.04 0.04 -0.04 2.02 2.08 2dsqA1 PRO 62 HG2 0.01 0.07 0.06 -0.04 2.03 2.13 2dsqA1 PRO 62 HG3 0.02 0.09 0.03 -0.04 2.03 2.12 2dsqA1 PRO 62 HD2 -0.01 0.00 0.20 -0.04 3.68 3.82 2dsqA1 PRO 62 HD3 -0.01 0.18 0.34 -0.04 3.65 4.12 2dsqA1 ARG 63 H 0.03 0.13 0.10 -0.55 8.46 8.17 2dsqA1 ARG 63 HA 0.03 0.08 0.22 -0.75 4.34 3.92 2dsqA1 ARG 63 HB2 0.03 -0.03 0.18 -0.04 1.90 2.03 2dsqA1 ARG 63 HB3 0.02 0.03 0.22 -0.04 1.80 2.03 2dsqA1 ARG 63 HG2 0.04 0.05 0.02 -0.04 1.67 1.74 2dsqA1 ARG 63 HG3 0.06 0.01 0.04 -0.04 1.67 1.74 2dsqA1 ARG 63 HD2 0.04 -0.02 0.02 -0.04 3.22 3.22 2dsqA1 ARG 63 HD3 0.03 -0.00 0.03 -0.04 3.22 3.23 2dsqA1 GLY 64 H 0.00 0.36 0.47 -0.55 8.43 8.72 2dsqA1 GLY 64 HA2 0.01 0.03 0.20 -0.51 4.01 3.74 2dsqA1 GLY 64 HA3 0.01 0.19 0.95 -0.51 4.01 4.66 2dsqA1 VAL 65 H -0.01 0.24 0.16 -0.55 8.24 8.09 2dsqA1 VAL 65 HA 0.00 0.11 0.76 -0.75 4.13 4.25 2dsqA1 VAL 65 HB 0.01 -0.06 0.05 -0.04 2.12 2.07 2dsqA1 VAL 65 HG13 0.00 0.07 -0.02 -0.04 0.97 0.98 2dsqA1 VAL 65 HG23 -0.02 -0.00 -0.15 -0.04 0.95 0.74 2dsqA1 GLU 66 H 0.00 0.15 0.11 -0.55 8.60 8.31 2dsqA1 GLU 66 HA 0.00 0.13 0.38 -0.75 4.29 4.05 2dsqA1 GLU 66 HB2 0.01 0.00 -0.02 -0.04 2.09 2.04 2dsqA1 GLU 66 HB3 0.00 0.05 0.10 -0.04 1.99 2.10 2dsqA1 GLU 66 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 2dsqA1 GLU 66 HG3 0.00 0.03 0.14 -0.04 2.34 2.47 2dsqA1 LYS 67 H 0.01 0.03 -0.38 -0.55 8.42 7.53 2dsqA1 LYS 67 HA 0.03 0.28 0.83 -0.75 4.32 4.70 2dsqA1 LYS 67 HB2 0.05 -0.01 0.11 -0.04 1.87 1.98 2dsqA1 LYS 67 HB3 0.12 -0.08 0.09 -0.04 1.79 1.88 2dsqA1 LYS 67 HG2 0.03 0.17 -0.29 -0.04 1.46 1.33 2dsqA1 LYS 67 HG3 0.01 -0.04 -0.15 -0.04 1.46 1.24 2dsqA1 LYS 67 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.66 2dsqA1 LYS 67 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.64 2dsqA1 LYS 67 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.92 2dsqA1 LYS 67 HE3 -0.03 -0.07 0.00 -0.04 2.99 2.86 2dsqA1 PRO 68 HA -0.06 0.05 0.20 -0.51 4.44 4.13 2dsqA1 PRO 68 HB2 -0.09 0.01 0.03 -0.04 2.28 2.19 2dsqA1 PRO 68 HB3 -0.15 0.07 0.07 -0.04 2.02 1.97 2dsqA1 PRO 68 HG2 -0.05 0.07 0.05 -0.04 2.03 2.05 2dsqA1 PRO 68 HG3 -0.06 0.13 0.02 -0.04 2.03 2.08 2dsqA1 PRO 68 HD2 -0.01 0.08 0.15 -0.04 3.68 3.86 2dsqA1 PRO 68 HD3 -0.01 0.37 -0.35 -0.04 3.65 3.62 2dsqA1 LEU 69 H -0.04 0.12 -0.27 -0.55 8.37 7.63 2dsqA1 LEU 69 HA -0.11 0.13 0.41 -0.75 4.35 4.02 2dsqA1 LEU 69 HB2 -0.13 -0.02 0.09 -0.04 1.64 1.54 2dsqA1 LEU 69 HB3 -0.18 0.04 -0.01 -0.04 1.64 1.45 2dsqA1 LEU 69 HG -0.07 -0.02 0.01 -0.04 1.64 1.52 2dsqA1 LEU 69 HD13 -0.08 0.02 0.00 -0.04 0.93 0.83 2dsqA1 LEU 69 HD23 -0.09 0.02 -0.02 -0.04 0.89 0.76 2dsqA1 HIS 70 H 0.02 0.16 0.01 -0.55 8.41 8.06 2dsqA1 HIS 70 HA -0.19 0.07 0.46 -0.75 4.63 4.21 2dsqA1 HIS 70 HB2 -0.00 0.07 0.13 -0.04 3.26 3.41 2dsqA1 HIS 70 HB3 0.00 0.04 0.01 -0.04 3.20 3.21 2dsqA1 HIS 70 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.93 2dsqA1 HIS 70 HE1 -0.00 0.03 -0.00 -0.04 7.75 7.73 2dsqA1 THR 71 H 0.06 0.36 -0.28 -0.55 8.28 7.86 2dsqA1 THR 71 HA 0.14 0.07 0.46 -0.75 4.39 4.30 2dsqA1 THR 71 HB 0.06 0.01 0.02 -0.04 4.32 4.37 2dsqA1 THR 71 HG23 0.02 0.03 -0.10 -0.04 1.22 1.12 2dsqA1 LEU 72 H -0.06 0.39 -0.22 -0.55 8.37 7.94 2dsqA1 LEU 72 HA -0.03 0.10 0.63 -0.75 4.35 4.29 2dsqA1 LEU 72 HB2 -0.10 0.14 0.21 -0.04 1.64 1.85 2dsqA1 LEU 72 HB3 -0.09 -0.10 0.05 -0.04 1.64 1.46 2dsqA1 LEU 72 HG -0.10 0.12 0.02 -0.04 1.64 1.64 2dsqA1 LEU 72 HD13 -0.12 -0.01 -0.02 -0.04 0.93 0.74 2dsqA1 LEU 72 HD23 -0.05 -0.01 -0.21 -0.04 0.89 0.58 2dsqA1 MET 73 H -0.13 0.51 -0.08 -0.55 8.47 8.22 2dsqA1 MET 73 HA -0.11 -0.02 0.53 -0.75 4.52 4.17 2dsqA1 MET 73 HB2 -0.32 0.09 0.16 -0.04 2.15 2.04 2dsqA1 MET 73 HB3 -0.07 -0.02 0.09 -0.04 2.03 1.99 2dsqA1 MET 73 HG2 -0.18 0.06 0.04 -0.04 2.63 2.50 2dsqA1 MET 73 HG3 -0.28 -0.09 -0.12 -0.04 2.56 2.02 2dsqA1 MET 73 HE3 -0.09 -0.00 0.03 -0.04 2.10 1.99 2dsqA1 HIS 74 H -0.02 0.29 -0.40 -0.55 8.41 7.73 2dsqA1 HIS 74 HA 0.09 0.17 0.74 -0.75 4.63 4.87 2dsqA1 HIS 74 HB2 0.05 -0.00 0.11 -0.04 3.26 3.37 2dsqA1 HIS 74 HB3 0.04 -0.02 0.16 -0.04 3.20 3.34 2dsqA1 HIS 74 HD2 0.07 0.05 -0.07 -0.04 6.97 6.98 2dsqA1 HIS 74 HE1 0.06 -0.06 -0.04 -0.04 7.75 7.67 2dsqA1 GLY 75 H 0.07 0.24 -0.58 -0.55 8.43 7.61 2dsqA1 GLY 75 HA2 0.04 -0.08 -0.10 -0.51 4.01 3.36 2dsqA1 GLY 75 HA3 0.08 0.05 0.12 -0.51 4.01 3.74 2dsqA1 GLN 76 H 0.08 0.26 -0.54 -0.55 8.47 7.73 2dsqA1 GLN 76 HA 0.04 0.14 0.69 -0.75 4.36 4.47 2dsqA1 GLN 76 HB2 0.06 -0.08 0.12 -0.04 2.15 2.21 2dsqA1 GLN 76 HB3 0.03 -0.05 0.19 -0.04 2.02 2.16 2dsqA1 GLN 76 HG2 0.04 -0.00 0.00 -0.04 2.40 2.40 2dsqA1 GLN 76 HG3 0.08 0.24 -0.05 -0.04 2.39 2.61 2dsqA1 GLN 76 HE21 -0.02 -0.07 0.00 -0.04 6.97 6.85 2dsqA1 GLN 76 HE22 0.05 0.11 0.03 -0.04 7.69 7.84 2dsqA1 GLY 77 H 0.02 0.39 -0.62 -0.55 8.43 7.67 2dsqA1 GLY 77 HA2 -0.00 0.08 0.70 -0.51 4.01 4.28 2dsqA1 GLY 77 HA3 -0.00 -0.02 0.16 -0.51 4.01 3.64 2dsqA1 VAL 78 H 0.04 0.54 0.13 -0.55 8.24 8.40 2dsqA1 VAL 78 HA 0.03 0.35 0.65 -0.75 4.13 4.41 2dsqA1 VAL 78 HB 0.02 0.12 -0.24 -0.04 2.12 1.98 2dsqA1 VAL 78 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 2dsqA1 VAL 78 HG23 0.03 -0.03 -0.30 -0.04 0.95 0.60 2dsqA1 CYS 79 H 0.03 0.56 0.03 -0.55 8.50 8.57 2dsqA1 CYS 79 HA 0.04 0.07 0.39 -0.75 4.58 4.32 2dsqA1 CYS 79 HB2 0.02 0.04 0.07 -0.04 2.97 3.06 2dsqA1 CYS 79 HB3 0.01 -0.03 -0.21 -0.04 2.97 2.71 2dsqA1 MET 80 H 0.04 0.50 0.40 -0.55 8.47 8.86 2dsqA1 MET 80 HA 0.01 0.10 0.88 -0.75 4.52 4.75 2dsqA1 MET 80 HB2 0.02 0.02 0.08 -0.04 2.15 2.22 2dsqA1 MET 80 HB3 -0.01 -0.07 0.04 -0.04 2.03 1.96 2dsqA1 MET 80 HG2 0.04 -0.04 -0.10 -0.04 2.63 2.48 2dsqA1 MET 80 HG3 0.08 0.29 -0.18 -0.04 2.56 2.71 2dsqA1 MET 80 HE3 0.07 -0.01 -0.12 -0.04 2.10 2.00 2dsqA1 GLU 81 H -0.01 0.11 0.16 -0.55 8.60 8.32 2dsqA1 GLU 81 HA -0.02 0.25 0.66 -0.75 4.29 4.43 2dsqA1 GLU 81 HB2 -0.01 0.06 0.18 -0.04 2.09 2.27 2dsqA1 GLU 81 HB3 -0.02 -0.20 0.08 -0.04 1.99 1.81 2dsqA1 GLU 81 HG2 -0.01 0.09 0.06 -0.04 2.34 2.44 2dsqA1 GLU 81 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 2dsqA1 LEU 82 H -0.03 0.52 0.32 -0.55 8.37 8.63 2dsqA1 LEU 82 HA -0.08 0.06 0.34 -0.75 4.35 3.91 2dsqA1 LEU 82 HB2 -0.04 0.10 0.12 -0.04 1.64 1.78 2dsqA1 LEU 82 HB3 -0.03 -0.03 0.19 -0.04 1.64 1.73 2dsqA1 LEU 82 HG -0.04 -0.02 -0.20 -0.04 1.64 1.34 2dsqA1 LEU 82 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 2dsqA1 LEU 82 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 2dsqA1 ALA 83 H -0.03 0.10 -0.16 -0.55 8.40 7.76 2dsqA1 ALA 83 HA -0.04 0.10 0.43 -0.75 4.34 4.07 2dsqA1 ALA 83 HB3 -0.02 0.02 0.05 -0.04 1.41 1.41 2dsqA1 GLU 84 H -0.04 0.10 -0.21 -0.55 8.60 7.90 2dsqA1 GLU 84 HA -0.02 0.05 0.38 -0.75 4.29 3.94 2dsqA1 GLU 84 HB2 -0.02 -0.07 0.13 -0.04 2.09 2.09 2dsqA1 GLU 84 HB3 -0.03 0.11 0.13 -0.04 1.99 2.16 2dsqA1 GLU 84 HG2 -0.01 0.02 -0.09 -0.04 2.34 2.22 2dsqA1 GLU 84 HG3 -0.00 0.00 0.04 -0.04 2.34 2.34 2dsqA1 ILE 85 H -0.11 0.41 -0.23 -0.55 8.25 7.78 2dsqA1 ILE 85 HA -0.21 0.04 0.40 -0.75 4.18 3.65 2dsqA1 ILE 85 HB -0.25 0.13 0.09 -0.04 1.89 1.82 2dsqA1 ILE 85 HG12 -0.43 0.01 -0.05 -0.04 1.49 0.97 2dsqA1 ILE 85 HG13 -0.15 -0.00 -0.11 -0.04 1.21 0.90 2dsqA1 ILE 85 HG23 -0.94 -0.00 -0.15 -0.04 0.93 -0.20 2dsqA1 ILE 85 HD13 -0.18 0.01 -0.14 -0.04 0.88 0.53 2dsqA1 GLU 86 H -0.11 0.52 -0.06 -0.55 8.60 8.40 2dsqA1 GLU 86 HA -0.08 -0.02 0.32 -0.75 4.29 3.76 2dsqA1 ALA 87 H -0.04 0.35 -0.38 -0.55 8.40 7.78 2dsqA1 ALA 87 HA -0.01 0.03 0.43 -0.75 4.34 4.03 2dsqA1 ALA 87 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2dsqA1 ILE 88 H -0.03 0.44 -0.11 -0.55 8.25 8.00 2dsqA1 ILE 88 HA 0.03 0.05 0.36 -0.75 4.18 3.86 2dsqA1 ILE 88 HB 0.11 0.02 0.13 -0.04 1.89 2.11 2dsqA1 ILE 88 HG12 0.04 -0.06 0.04 -0.04 1.49 1.47 2dsqA1 ILE 88 HG13 -0.01 0.27 0.26 -0.04 1.21 1.69 2dsqA1 ILE 88 HG23 0.13 -0.01 -0.07 -0.04 0.93 0.94 2dsqA1 ILE 88 HD13 0.11 -0.04 -0.06 -0.04 0.88 0.85 2dsqA1 GLN 89 H 0.01 0.44 -0.03 -0.55 8.47 8.35 2dsqA1 GLN 89 HA 0.07 0.04 0.70 -0.75 4.36 4.41 2dsqA1 GLN 89 HB2 0.05 0.00 0.11 -0.04 2.15 2.27 2dsqA1 GLN 89 HB3 0.15 0.00 0.08 -0.04 2.02 2.21 2dsqA1 GLN 89 HG2 0.03 -0.03 -0.03 -0.04 2.40 2.33 2dsqA1 GLN 89 HG3 -0.05 0.19 0.04 -0.04 2.39 2.53 2dsqA1 GLN 89 HE21 -0.05 -0.02 -0.06 -0.04 6.97 6.80 2dsqA1 GLN 89 HE22 -0.12 -0.02 -0.10 -0.04 7.69 7.40 2dsqA1 GLU 90 H 0.00 0.33 -0.46 -0.55 8.60 7.92 2dsqA1 GLU 90 HA 0.00 0.06 0.67 -0.75 4.29 4.27 2dsqA1 SER 91 H 0.02 0.03 -0.58 -0.55 8.46 7.39 2dsqA1 SER 91 HA 0.01 0.14 0.78 -0.75 4.49 4.67 2dsqA1 SER 91 HB2 0.01 -0.02 0.03 -0.04 3.95 3.93 2dsqA1 SER 91 HB3 0.02 0.35 0.15 -0.04 3.93 4.42 2dsqA1 LEU 92 H 0.03 0.01 -0.09 -0.55 8.37 7.76 2dsqA1 LEU 92 HA 0.02 0.12 0.34 -0.75 4.35 4.07 2dsqA1 LEU 92 HB2 0.04 0.09 0.18 -0.04 1.64 1.91 2dsqA1 LEU 92 HB3 0.02 -0.01 0.09 -0.04 1.64 1.70 2dsqA1 LEU 92 HG 0.05 0.04 0.01 -0.04 1.64 1.70 2dsqA1 LEU 92 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 2dsqA1 LEU 92 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86