============================================================================= 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 3 0.900 11.997 -4.453 12.566 -99.200 -91.000 TYR 47 0.840 22.318 -8.892 -3.333 -99.200 -91.000 TYR 58 0.840 29.537 5.848 2.441 -99.200 -91.000 HIS 68 0.900 22.312 -0.389 -10.133 -99.200 -91.000 HIS 72 0.900 25.929 -4.737 -9.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsqB1 ALA 3 HA 0.01 -0.09 0.20 -0.75 4.34 3.71 2dsqB1 ALA 3 HB3 0.11 -0.01 0.01 -0.04 1.41 1.47 2dsqB1 ILE 4 H -0.02 0.06 0.08 -0.55 8.25 7.81 2dsqB1 ILE 4 HA 0.03 0.08 0.64 -0.75 4.18 4.17 2dsqB1 ILE 4 HB -0.04 -0.04 0.11 -0.04 1.89 1.89 2dsqB1 ILE 4 HG12 -0.01 -0.02 0.06 -0.04 1.49 1.48 2dsqB1 ILE 4 HG13 -0.01 -0.02 0.03 -0.04 1.21 1.17 2dsqB1 ILE 4 HG23 -0.00 0.00 -0.09 -0.04 0.93 0.79 2dsqB1 ILE 4 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 2dsqB1 HIS 5 H 0.10 0.23 0.22 -0.55 8.41 8.41 2dsqB1 HIS 5 HA -0.00 0.11 0.79 -0.75 4.63 4.78 2dsqB1 HIS 5 HB2 -0.00 0.01 -0.00 -0.04 3.26 3.23 2dsqB1 HIS 5 HB3 0.00 0.18 -0.03 -0.04 3.20 3.31 2dsqB1 HIS 5 HD2 -0.00 0.16 -0.26 -0.04 6.97 6.82 2dsqB1 HIS 5 HE1 -0.00 -0.04 -0.02 -0.04 7.75 7.65 2dsqB1 CYS 6 H 0.10 0.09 0.10 -0.55 8.50 8.25 2dsqB1 CYS 6 HA 0.04 0.08 0.63 -0.75 4.58 4.57 2dsqB1 CYS 6 HB2 0.06 -0.04 0.03 -0.04 2.97 2.98 2dsqB1 CYS 6 HB3 0.03 0.14 0.07 -0.04 2.97 3.16 2dsqB1 PRO 7 HA 0.02 0.09 0.56 -0.51 4.44 4.59 2dsqB1 PRO 7 HB2 0.01 0.05 -0.02 -0.04 2.28 2.28 2dsqB1 PRO 7 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 2dsqB1 PRO 7 HG2 0.02 0.04 0.11 -0.04 2.03 2.15 2dsqB1 PRO 7 HG3 0.02 0.01 0.10 -0.04 2.03 2.11 2dsqB1 PRO 7 HD2 0.03 0.04 0.27 -0.04 3.68 3.98 2dsqB1 PRO 7 HD3 0.02 0.14 0.18 -0.04 3.65 3.96 2dsqB1 PRO 8 HA 0.00 0.06 0.37 -0.51 4.44 4.36 2dsqB1 PRO 8 HB2 -0.01 0.01 -0.10 -0.04 2.28 2.14 2dsqB1 PRO 8 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 2dsqB1 PRO 8 HG2 -0.00 -0.03 0.06 -0.04 2.03 2.01 2dsqB1 PRO 8 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2dsqB1 PRO 8 HD2 0.00 0.03 0.23 -0.04 3.68 3.90 2dsqB1 PRO 8 HD3 -0.01 0.20 0.20 -0.04 3.65 4.01 2dsqB1 CYS 9 H 0.01 0.12 0.11 -0.55 8.50 8.19 2dsqB1 CYS 9 HA 0.01 0.05 0.41 -0.75 4.58 4.29 2dsqB1 CYS 9 HB2 0.01 -0.03 0.17 -0.04 2.97 3.07 2dsqB1 CYS 9 HB3 0.01 0.03 0.01 -0.04 2.97 2.97 2dsqB1 SER 10 H 0.00 0.19 0.24 -0.55 8.46 8.35 2dsqB1 SER 10 HA 0.00 0.09 0.51 -0.75 4.49 4.33 2dsqB1 SER 10 HB2 0.00 0.10 0.16 -0.04 3.95 4.17 2dsqB1 SER 10 HB3 0.00 0.12 0.21 -0.04 3.93 4.22 2dsqB1 GLU 11 H 0.00 0.18 0.19 -0.55 8.60 8.43 2dsqB1 GLU 11 HA 0.00 0.17 0.52 -0.75 4.29 4.23 2dsqB1 GLU 11 HB2 0.00 0.06 0.12 -0.04 2.09 2.23 2dsqB1 GLU 11 HB3 -0.00 0.04 0.14 -0.04 1.99 2.13 2dsqB1 GLU 11 HG2 0.00 0.03 -0.30 -0.04 2.34 2.03 2dsqB1 GLU 11 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.32 2dsqB1 GLU 12 H 0.00 0.01 -0.25 -0.55 8.60 7.82 2dsqB1 GLU 12 HA 0.00 0.18 0.59 -0.75 4.29 4.31 2dsqB1 GLU 12 HB2 0.00 0.02 0.07 -0.04 2.09 2.15 2dsqB1 GLU 12 HB3 0.00 -0.07 0.10 -0.04 1.99 1.98 2dsqB1 GLU 12 HG2 0.00 0.02 -0.03 -0.04 2.34 2.29 2dsqB1 GLU 12 HG3 0.00 0.03 -0.23 -0.04 2.34 2.10 2dsqB1 LYS 13 H 0.00 0.08 -0.06 -0.55 8.42 7.88 2dsqB1 LYS 13 HA 0.00 0.10 0.47 -0.75 4.32 4.14 2dsqB1 LYS 13 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 2dsqB1 LYS 13 HB3 0.00 -0.06 0.12 -0.04 1.79 1.81 2dsqB1 LYS 13 HG2 0.01 0.03 -0.07 -0.04 1.46 1.38 2dsqB1 LYS 13 HG3 0.01 0.02 -0.37 -0.04 1.46 1.08 2dsqB1 LYS 13 HD2 0.01 0.00 0.02 -0.04 1.69 1.67 2dsqB1 LYS 13 HD3 0.01 0.08 -0.01 -0.04 1.68 1.71 2dsqB1 LYS 13 HE2 0.01 -0.07 -0.03 -0.04 2.99 2.86 2dsqB1 LYS 13 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 2dsqB1 LEU 14 H 0.00 0.26 -0.42 -0.55 8.37 7.67 2dsqB1 LEU 14 HA 0.00 0.12 0.45 -0.75 4.35 4.17 2dsqB1 LEU 14 HB2 0.00 0.26 0.11 -0.04 1.64 1.98 2dsqB1 LEU 14 HB3 0.00 0.03 -0.05 -0.04 1.64 1.58 2dsqB1 LEU 14 HG 0.00 -0.04 -0.04 -0.04 1.64 1.52 2dsqB1 LEU 14 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2dsqB1 LEU 14 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 2dsqB1 ALA 15 H 0.00 0.23 -0.49 -0.55 8.40 7.60 2dsqB1 ALA 15 HA 0.00 0.13 0.61 -0.75 4.34 4.33 2dsqB1 ALA 15 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2dsqB1 ARG 16 H 0.00 0.10 -0.40 -0.55 8.46 7.61 2dsqB1 ARG 16 HA 0.00 0.09 0.60 -0.75 4.34 4.27 2dsqB1 CYS 17 H 0.00 0.16 -0.35 -0.55 8.50 7.76 2dsqB1 CYS 17 HA 0.00 -0.08 0.36 -0.75 4.58 4.11 2dsqB1 CYS 17 HB2 0.00 0.18 0.03 -0.04 2.97 3.15 2dsqB1 CYS 17 HB3 0.01 -0.00 -0.01 -0.04 2.97 2.92 2dsqB1 ARG 18 H 0.00 0.04 0.18 -0.55 8.46 8.13 2dsqB1 ARG 18 HA 0.00 0.23 0.82 -0.75 4.34 4.64 2dsqB1 ARG 18 HB2 0.00 0.04 0.05 -0.04 1.90 1.95 2dsqB1 ARG 18 HB3 0.00 0.01 0.08 -0.04 1.80 1.86 2dsqB1 ARG 18 HG2 0.00 -0.03 0.07 -0.04 1.67 1.67 2dsqB1 ARG 18 HG3 0.00 -0.02 -0.10 -0.04 1.67 1.51 2dsqB1 ARG 18 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 2dsqB1 ARG 18 HD3 0.00 0.05 -0.12 -0.04 3.22 3.11 2dsqB1 PRO 19 HA 0.00 0.14 0.63 -0.51 4.44 4.71 2dsqB1 PRO 19 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 2dsqB1 PRO 19 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 2dsqB1 PRO 19 HG2 0.00 -0.02 0.10 -0.04 2.03 2.07 2dsqB1 PRO 19 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 2dsqB1 PRO 19 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 2dsqB1 PRO 19 HD3 0.00 0.24 0.20 -0.04 3.65 4.05 2dsqB1 PRO 20 HA 0.00 0.01 0.31 -0.51 4.44 4.26 2dsqB1 PRO 20 HB2 0.01 -0.06 -0.15 -0.04 2.28 2.03 2dsqB1 PRO 20 HB3 0.01 -0.01 -0.04 -0.04 2.02 1.93 2dsqB1 PRO 20 HG2 0.01 -0.08 -0.26 -0.04 2.03 1.66 2dsqB1 PRO 20 HG3 0.01 0.31 0.03 -0.04 2.03 2.33 2dsqB1 PRO 20 HD2 0.00 0.02 0.12 -0.04 3.68 3.79 2dsqB1 PRO 20 HD3 0.00 0.28 0.35 -0.04 3.65 4.25 2dsqB1 VAL 21 H 0.00 0.13 0.13 -0.55 8.24 7.95 2dsqB1 VAL 21 HA 0.00 0.08 0.58 -0.75 4.13 4.04 2dsqB1 VAL 21 HB 0.00 0.07 0.07 -0.04 2.12 2.22 2dsqB1 VAL 21 HG13 0.00 -0.00 0.10 -0.04 0.97 1.03 2dsqB1 VAL 21 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.82 2dsqB1 GLY 22 H 0.00 0.16 0.17 -0.55 8.43 8.22 2dsqB1 GLY 22 HA2 0.00 0.03 0.30 -0.51 4.01 3.84 2dsqB1 GLY 22 HA3 0.00 0.04 0.27 -0.51 4.01 3.82 2dsqB1 CYS 23 H 0.00 0.15 -0.03 -0.55 8.50 8.07 2dsqB1 CYS 23 HA 0.00 0.22 0.94 -0.75 4.58 5.00 2dsqB1 CYS 23 HB2 0.00 -0.01 -0.20 -0.04 2.97 2.72 2dsqB1 CYS 23 HB3 0.00 -0.00 0.14 -0.04 2.97 3.07 2dsqB1 GLU 24 H 0.00 0.20 0.14 -0.55 8.60 8.39 2dsqB1 GLU 24 HA 0.00 0.08 0.51 -0.75 4.29 4.14 2dsqB1 GLU 24 HB2 0.00 0.02 0.09 -0.04 2.09 2.17 2dsqB1 GLU 24 HB3 0.00 -0.00 0.06 -0.04 1.99 2.01 2dsqB1 GLU 24 HG2 0.00 -0.00 0.05 -0.04 2.34 2.34 2dsqB1 GLU 24 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 2dsqB1 GLU 25 H 0.00 0.14 -0.22 -0.55 8.60 7.97 2dsqB1 GLU 25 HA 0.00 0.11 0.62 -0.75 4.29 4.26 2dsqB1 GLU 25 HB2 0.00 0.11 -0.37 -0.04 2.09 1.79 2dsqB1 GLU 25 HB3 0.00 -0.06 -0.11 -0.04 1.99 1.78 2dsqB1 GLU 25 HG2 0.00 0.16 -0.21 -0.04 2.34 2.25 2dsqB1 GLU 25 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 2dsqB1 LEU 26 H 0.00 0.17 0.14 -0.55 8.37 8.13 2dsqB1 LEU 26 HA 0.01 0.30 0.96 -0.75 4.35 4.86 2dsqB1 LEU 26 HB2 0.00 -0.04 0.08 -0.04 1.64 1.64 2dsqB1 LEU 26 HB3 0.01 0.06 0.00 -0.04 1.64 1.67 2dsqB1 LEU 26 HG 0.00 -0.09 -0.14 -0.04 1.64 1.37 2dsqB1 LEU 26 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 2dsqB1 LEU 26 HD23 0.00 0.03 -0.20 -0.04 0.89 0.68 2dsqB1 VAL 27 H 0.01 0.71 0.25 -0.55 8.24 8.65 2dsqB1 VAL 27 HA 0.01 0.13 0.62 -0.75 4.13 4.13 2dsqB1 VAL 27 HB 0.01 -0.01 0.08 -0.04 2.12 2.15 2dsqB1 VAL 27 HG13 0.00 0.01 -0.23 -0.04 0.97 0.71 2dsqB1 VAL 27 HG23 0.01 0.02 -0.30 -0.04 0.95 0.64 2dsqB1 ARG 28 H 0.01 0.09 0.10 -0.55 8.46 8.10 2dsqB1 ARG 28 HA 0.01 0.20 0.58 -0.75 4.34 4.38 2dsqB1 ARG 28 HB2 0.01 -0.01 0.03 -0.04 1.90 1.89 2dsqB1 ARG 28 HB3 0.01 -0.11 0.13 -0.04 1.80 1.79 2dsqB1 ARG 28 HG2 0.01 -0.07 -0.05 -0.04 1.67 1.51 2dsqB1 ARG 28 HG3 0.01 0.33 -0.31 -0.04 1.67 1.66 2dsqB1 ARG 28 HD2 0.01 0.09 -0.03 -0.04 3.22 3.26 2dsqB1 ARG 28 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.08 2dsqB1 GLU 29 H 0.01 0.50 0.14 -0.55 8.60 8.70 2dsqB1 GLU 29 HA 0.02 0.02 0.39 -0.75 4.29 3.97 2dsqB1 GLU 29 HB2 0.02 -0.15 -0.01 -0.04 2.09 1.90 2dsqB1 GLU 29 HB3 0.02 0.12 -0.01 -0.04 1.99 2.07 2dsqB1 GLU 29 HG2 0.01 0.05 -0.09 -0.04 2.34 2.27 2dsqB1 GLU 29 HG3 0.01 0.10 -0.20 -0.04 2.34 2.20 2dsqB1 PRO 30 HA 0.02 0.06 0.50 -0.51 4.44 4.51 2dsqB1 PRO 30 HB2 0.07 -0.08 -0.04 -0.04 2.28 2.19 2dsqB1 PRO 30 HB3 0.06 0.12 -0.01 -0.04 2.02 2.15 2dsqB1 PRO 30 HG2 0.05 0.05 -0.16 -0.04 2.03 1.93 2dsqB1 PRO 30 HG3 0.03 0.37 -0.29 -0.04 2.03 2.10 2dsqB1 PRO 30 HD2 0.03 0.02 0.13 -0.04 3.68 3.81 2dsqB1 PRO 30 HD3 0.02 0.08 0.11 -0.04 3.65 3.82 2dsqB1 GLY 31 H 0.01 0.15 0.18 -0.55 8.43 8.22 2dsqB1 GLY 31 HA2 0.02 0.02 0.34 -0.51 4.01 3.88 2dsqB1 GLY 31 HA3 0.04 -0.01 0.44 -0.51 4.01 3.97 2dsqB1 CYS 32 H 0.02 0.11 0.10 -0.55 8.50 8.18 2dsqB1 CYS 32 HA 0.02 0.25 0.85 -0.75 4.58 4.95 2dsqB1 CYS 32 HB2 0.02 -0.04 0.17 -0.04 2.97 3.08 2dsqB1 CYS 32 HB3 0.02 0.05 0.19 -0.04 2.97 3.19 2dsqB1 GLY 33 H 0.02 0.32 -0.49 -0.55 8.43 7.73 2dsqB1 GLY 33 HA2 0.01 0.03 0.63 -0.51 4.01 4.17 2dsqB1 GLY 33 HA3 0.02 0.02 0.24 -0.51 4.01 3.78 2dsqB1 CYS 34 H 0.01 0.07 0.14 -0.55 8.50 8.17 2dsqB1 CYS 34 HA 0.01 0.26 0.88 -0.75 4.58 4.97 2dsqB1 CYS 34 HB2 0.01 -0.02 -0.03 -0.04 2.97 2.89 2dsqB1 CYS 34 HB3 0.01 -0.00 0.06 -0.04 2.97 3.00 2dsqB1 CYS 35 H 0.01 -0.04 0.03 -0.55 8.50 7.96 2dsqB1 CYS 35 HA 0.01 0.25 0.87 -0.75 4.58 4.95 2dsqB1 CYS 35 HB2 0.01 -0.02 0.04 -0.04 2.97 2.96 2dsqB1 CYS 35 HB3 0.01 0.12 0.19 -0.04 2.97 3.24 2dsqB1 ALA 36 H 0.01 0.18 0.17 -0.55 8.40 8.21 2dsqB1 ALA 36 HA 0.01 0.32 0.89 -0.75 4.34 4.81 2dsqB1 ALA 36 HB3 0.01 -0.01 0.04 -0.04 1.41 1.40 2dsqB1 THR 37 H 0.01 0.70 0.25 -0.55 8.28 8.69 2dsqB1 THR 37 HA 0.01 0.12 0.66 -0.75 4.39 4.43 2dsqB1 THR 37 HB 0.01 -0.04 0.16 -0.04 4.32 4.40 2dsqB1 THR 37 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 2dsqB1 CYS 38 H 0.01 0.09 0.10 -0.55 8.50 8.15 2dsqB1 CYS 38 HA 0.01 0.20 0.78 -0.75 4.58 4.81 2dsqB1 CYS 38 HB2 0.01 0.02 0.02 -0.04 2.97 2.97 2dsqB1 CYS 38 HB3 0.01 -0.03 0.16 -0.04 2.97 3.07 2dsqB1 ALA 39 H 0.01 0.24 0.18 -0.55 8.40 8.28 2dsqB1 ALA 39 HA 0.01 0.26 0.56 -0.75 4.34 4.42 2dsqB1 ALA 39 HB3 0.01 -0.03 -0.23 -0.04 1.41 1.12 2dsqB1 LEU 40 H 0.01 0.68 0.16 -0.55 8.37 8.67 2dsqB1 LEU 40 HA 0.01 0.08 0.64 -0.75 4.35 4.32 2dsqB1 LEU 40 HB2 0.01 -0.10 -0.09 -0.04 1.64 1.42 2dsqB1 LEU 40 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 2dsqB1 LEU 40 HG 0.01 0.10 -0.29 -0.04 1.64 1.43 2dsqB1 LEU 40 HD13 0.01 0.02 -0.09 -0.04 0.93 0.84 2dsqB1 LEU 40 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2dsqB1 GLY 41 H 0.01 0.13 0.09 -0.55 8.43 8.11 2dsqB1 GLY 41 HA2 0.00 0.13 0.69 -0.51 4.01 4.33 2dsqB1 GLY 41 HA3 0.01 0.04 0.31 -0.51 4.01 3.86 2dsqB1 LEU 42 H 0.00 0.11 0.09 -0.55 8.37 8.03 2dsqB1 LEU 42 HA 0.01 0.10 0.29 -0.75 4.35 3.99 2dsqB1 LEU 42 HB2 0.00 -0.03 0.09 -0.04 1.64 1.66 2dsqB1 LEU 42 HB3 0.00 0.01 0.09 -0.04 1.64 1.70 2dsqB1 LEU 42 HG 0.00 -0.02 -0.01 -0.04 1.64 1.57 2dsqB1 LEU 42 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 2dsqB1 LEU 42 HD23 0.00 0.03 -0.09 -0.04 0.89 0.79 2dsqB1 GLY 43 H 0.01 0.57 0.29 -0.55 8.43 8.75 2dsqB1 GLY 43 HA2 0.01 0.01 0.32 -0.51 4.01 3.85 2dsqB1 GLY 43 HA3 0.01 0.07 0.43 -0.51 4.01 4.01 2dsqB1 MET 44 H 0.01 0.23 -0.33 -0.55 8.47 7.84 2dsqB1 MET 44 HA 0.01 0.13 0.53 -0.75 4.52 4.44 2dsqB1 MET 44 HB2 0.01 -0.02 0.02 -0.04 2.15 2.12 2dsqB1 MET 44 HB3 0.01 0.13 0.03 -0.04 2.03 2.17 2dsqB1 MET 44 HG2 0.01 0.05 -0.10 -0.04 2.63 2.55 2dsqB1 MET 44 HG3 0.01 -0.05 -0.21 -0.04 2.56 2.27 2dsqB1 MET 44 HE3 0.01 0.02 0.02 -0.04 2.10 2.11 2dsqB1 PRO 45 HA 0.02 0.44 0.69 -0.51 4.44 5.09 2dsqB1 PRO 45 HB2 0.02 -0.06 0.10 -0.04 2.28 2.30 2dsqB1 PRO 45 HB3 0.02 0.13 0.17 -0.04 2.02 2.31 2dsqB1 PRO 45 HG2 0.02 -0.03 0.12 -0.04 2.03 2.10 2dsqB1 PRO 45 HG3 0.02 0.05 0.13 -0.04 2.03 2.19 2dsqB1 PRO 45 HD2 0.01 0.02 0.25 -0.04 3.68 3.92 2dsqB1 PRO 45 HD3 0.01 0.18 0.28 -0.04 3.65 4.08 2dsqB1 CYS 46 H 0.02 0.54 0.05 -0.55 8.50 8.56 2dsqB1 CYS 46 HA 0.01 0.16 0.68 -0.75 4.58 4.68 2dsqB1 CYS 46 HB2 0.00 0.01 -0.03 -0.04 2.97 2.92 2dsqB1 CYS 46 HB3 0.01 0.07 -0.30 -0.04 2.97 2.71 2dsqB1 GLY 47 H -0.01 0.36 0.16 -0.55 8.43 8.40 2dsqB1 GLY 47 HA2 -0.05 0.10 0.59 -0.51 4.01 4.14 2dsqB1 GLY 47 HA3 -0.03 -0.01 0.41 -0.51 4.01 3.87 2dsqB1 VAL 48 H -0.21 0.54 0.25 -0.55 8.24 8.27 2dsqB1 VAL 48 HA -0.22 0.09 0.41 -0.75 4.13 3.65 2dsqB1 VAL 48 HB -0.90 0.06 0.12 -0.04 2.12 1.36 2dsqB1 VAL 48 HG13 -0.45 -0.00 0.05 -0.04 0.97 0.52 2dsqB1 VAL 48 HG23 -0.25 0.03 -0.17 -0.04 0.95 0.52 2dsqB1 TYR 49 H -0.09 0.00 -0.21 -0.55 8.29 7.44 2dsqB1 TYR 49 HA -0.01 0.19 0.88 -0.75 4.56 4.87 2dsqB1 TYR 49 HB2 0.00 0.02 -0.01 -0.04 3.06 3.03 2dsqB1 TYR 49 HB3 0.00 -0.00 0.11 -0.04 2.98 3.05 2dsqB1 TYR 49 HD2 -0.01 0.10 0.01 -0.04 7.15 7.21 2dsqB1 TYR 49 HE2 -0.03 -0.00 0.00 -0.04 6.85 6.78 2dsqB1 THR 50 H 0.02 0.01 -0.30 -0.55 8.28 7.46 2dsqB1 THR 50 HA 0.06 0.15 0.67 -0.75 4.39 4.51 2dsqB1 THR 50 HB 0.03 0.08 0.13 -0.04 4.32 4.52 2dsqB1 THR 50 HG23 0.04 -0.04 -0.13 -0.04 1.22 1.05 2dsqB1 PRO 51 HA 0.02 0.09 0.57 -0.51 4.44 4.61 2dsqB1 PRO 51 HB2 0.01 0.01 -0.05 -0.04 2.28 2.21 2dsqB1 PRO 51 HB3 0.01 0.11 0.11 -0.04 2.02 2.22 2dsqB1 PRO 51 HG2 0.02 0.01 0.04 -0.04 2.03 2.06 2dsqB1 PRO 51 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 2dsqB1 PRO 51 HD2 0.02 0.09 0.17 -0.04 3.68 3.93 2dsqB1 PRO 51 HD3 0.03 0.10 0.19 -0.04 3.65 3.92 2dsqB1 ARG 52 H 0.01 0.17 0.08 -0.55 8.46 8.16 2dsqB1 ARG 52 HA 0.00 0.07 0.48 -0.75 4.34 4.14 2dsqB1 ARG 52 HB2 0.00 -0.03 0.01 -0.04 1.90 1.84 2dsqB1 ARG 52 HB3 0.00 0.02 0.07 -0.04 1.80 1.85 2dsqB1 ARG 52 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.58 2dsqB1 ARG 52 HG3 0.00 0.04 -0.03 -0.04 1.67 1.64 2dsqB1 ARG 52 HD2 0.00 -0.10 0.02 -0.04 3.22 3.11 2dsqB1 ARG 52 HD3 0.00 -0.09 0.01 -0.04 3.22 3.10 2dsqB1 CYS 53 H 0.00 0.06 0.10 -0.55 8.50 8.11 2dsqB1 CYS 53 HA 0.01 0.08 0.56 -0.75 4.58 4.47 2dsqB1 CYS 53 HB2 0.01 0.02 -0.19 -0.04 2.97 2.77 2dsqB1 CYS 53 HB3 0.01 0.03 -0.17 -0.04 2.97 2.80 2dsqB1 GLY 54 H 0.01 0.59 0.13 -0.55 8.43 8.61 2dsqB1 GLY 54 HA2 0.00 0.06 0.37 -0.51 4.01 3.93 2dsqB1 GLY 54 HA3 0.00 0.03 0.25 -0.51 4.01 3.77 2dsqB1 SER 55 H 0.00 0.09 0.10 -0.55 8.46 8.11 2dsqB1 SER 55 HA -0.00 0.10 0.39 -0.75 4.49 4.23 2dsqB1 SER 55 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.96 2dsqB1 SER 55 HB3 0.00 0.06 0.13 -0.04 3.93 4.08 2dsqB1 GLY 56 H -0.00 0.17 0.16 -0.55 8.43 8.20 2dsqB1 GLY 56 HA2 -0.01 -0.03 0.39 -0.51 4.01 3.84 2dsqB1 GLY 56 HA3 -0.01 0.11 0.65 -0.51 4.01 4.26 2dsqB1 LEU 57 H -0.00 0.37 -0.37 -0.55 8.37 7.82 2dsqB1 LEU 57 HA -0.01 0.20 0.89 -0.75 4.35 4.67 2dsqB1 LEU 57 HB2 0.00 0.19 -0.20 -0.04 1.64 1.58 2dsqB1 LEU 57 HB3 0.00 -0.09 -0.19 -0.04 1.64 1.32 2dsqB1 LEU 57 HG -0.00 0.09 -0.43 -0.04 1.64 1.25 2dsqB1 LEU 57 HD13 0.00 -0.04 -0.24 -0.04 0.93 0.62 2dsqB1 LEU 57 HD23 -0.00 -0.02 -0.39 -0.04 0.89 0.43 2dsqB1 ARG 58 H -0.00 0.63 0.25 -0.55 8.46 8.80 2dsqB1 ARG 58 HA 0.02 0.07 0.39 -0.75 4.34 4.07 2dsqB1 ARG 58 HB2 0.01 0.08 0.03 -0.04 1.90 1.98 2dsqB1 ARG 58 HB3 -0.01 -0.04 -0.07 -0.04 1.80 1.64 2dsqB1 ARG 58 HG2 0.12 0.05 -0.33 -0.04 1.67 1.47 2dsqB1 ARG 58 HG3 0.06 -0.04 0.01 -0.04 1.67 1.66 2dsqB1 ARG 58 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.19 2dsqB1 ARG 58 HD3 0.02 -0.05 -0.07 -0.04 3.22 3.08 2dsqB1 CYS 59 H 0.03 0.14 0.06 -0.55 8.50 8.18 2dsqB1 CYS 59 HA 0.05 0.08 0.35 -0.75 4.58 4.31 2dsqB1 CYS 59 HB2 0.01 -0.02 -0.00 -0.04 2.97 2.92 2dsqB1 CYS 59 HB3 0.01 0.01 0.02 -0.04 2.97 2.96 2dsqB1 TYR 60 H 0.12 0.59 0.27 -0.55 8.29 8.72 2dsqB1 TYR 60 HA -0.02 0.18 0.89 -0.75 4.56 4.86 2dsqB1 TYR 60 HB2 -0.01 -0.01 -0.12 -0.04 3.06 2.88 2dsqB1 TYR 60 HB3 -0.01 0.03 -0.04 -0.04 2.98 2.92 2dsqB1 TYR 60 HD2 -0.01 0.09 -0.06 -0.04 7.15 7.13 2dsqB1 TYR 60 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 2dsqB1 PRO 61 HA -0.05 0.13 0.67 -0.51 4.44 4.69 2dsqB1 PRO 61 HB2 -0.15 0.05 0.06 -0.04 2.28 2.20 2dsqB1 PRO 61 HB3 -0.10 -0.01 0.15 -0.04 2.02 2.02 2dsqB1 PRO 61 HG2 -0.35 -0.02 0.03 -0.04 2.03 1.65 2dsqB1 PRO 61 HG3 -0.24 0.06 -0.00 -0.04 2.03 1.81 2dsqB1 PRO 61 HD2 -1.33 0.11 0.19 -0.04 3.68 2.61 2dsqB1 PRO 61 HD3 -0.72 0.15 0.19 -0.04 3.65 3.23 2dsqB1 PRO 62 HA 0.05 0.09 0.47 -0.51 4.44 4.53 2dsqB1 PRO 62 HB2 0.02 -0.03 -0.09 -0.04 2.28 2.13 2dsqB1 PRO 62 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 2dsqB1 PRO 62 HG2 0.02 0.10 0.09 -0.04 2.03 2.19 2dsqB1 PRO 62 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 2dsqB1 PRO 62 HD2 -0.00 -0.02 0.17 -0.04 3.68 3.79 2dsqB1 PRO 62 HD3 0.00 0.17 0.32 -0.04 3.65 4.10 2dsqB1 ARG 63 H 0.03 0.12 0.08 -0.55 8.46 8.14 2dsqB1 ARG 63 HA 0.04 0.08 0.16 -0.75 4.34 3.87 2dsqB1 ARG 63 HB2 0.03 -0.03 0.17 -0.04 1.90 2.02 2dsqB1 ARG 63 HB3 0.03 0.02 0.06 -0.04 1.80 1.87 2dsqB1 ARG 63 HG2 0.05 0.05 -0.00 -0.04 1.67 1.73 2dsqB1 ARG 63 HG3 0.07 0.03 -0.03 -0.04 1.67 1.70 2dsqB1 ARG 63 HD2 0.04 -0.01 0.01 -0.04 3.22 3.21 2dsqB1 ARG 63 HD3 0.03 -0.03 0.02 -0.04 3.22 3.20 2dsqB1 GLY 64 H 0.02 0.20 0.25 -0.55 8.43 8.36 2dsqB1 GLY 64 HA2 0.01 0.04 0.31 -0.51 4.01 3.87 2dsqB1 GLY 64 HA3 0.01 0.13 0.70 -0.51 4.01 4.34 2dsqB1 VAL 65 H 0.00 0.19 0.06 -0.55 8.24 7.94 2dsqB1 VAL 65 HA 0.01 0.14 0.72 -0.75 4.13 4.25 2dsqB1 VAL 65 HB 0.01 -0.12 -0.05 -0.04 2.12 1.93 2dsqB1 VAL 65 HG13 0.01 0.03 -0.15 -0.04 0.97 0.82 2dsqB1 VAL 65 HG23 -0.01 0.05 -0.08 -0.04 0.95 0.87 2dsqB1 GLU 66 H 0.01 0.15 0.07 -0.55 8.60 8.28 2dsqB1 GLU 66 HA 0.01 0.12 0.39 -0.75 4.29 4.05 2dsqB1 GLU 66 HB2 0.01 0.01 -0.05 -0.04 2.09 2.02 2dsqB1 GLU 66 HB3 0.00 0.04 0.09 -0.04 1.99 2.09 2dsqB1 GLU 66 HG2 0.00 0.04 0.04 -0.04 2.34 2.38 2dsqB1 GLU 66 HG3 0.01 0.02 0.13 -0.04 2.34 2.46 2dsqB1 LYS 67 H 0.02 0.06 -0.26 -0.55 8.42 7.69 2dsqB1 LYS 67 HA 0.04 0.29 0.92 -0.75 4.32 4.82 2dsqB1 LYS 67 HB2 0.08 -0.01 0.12 -0.04 1.87 2.02 2dsqB1 LYS 67 HB3 0.15 -0.09 0.09 -0.04 1.79 1.90 2dsqB1 LYS 67 HG2 0.04 0.17 -0.22 -0.04 1.46 1.41 2dsqB1 LYS 67 HG3 0.02 -0.04 -0.20 -0.04 1.46 1.19 2dsqB1 LYS 67 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2dsqB1 LYS 67 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.64 2dsqB1 LYS 67 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 2dsqB1 LYS 67 HE3 -0.04 -0.05 -0.02 -0.04 2.99 2.85 2dsqB1 PRO 68 HA -0.04 0.07 0.32 -0.51 4.44 4.28 2dsqB1 PRO 68 HB2 -0.12 0.05 -0.01 -0.04 2.28 2.16 2dsqB1 PRO 68 HB3 -0.09 0.11 0.10 -0.04 2.02 2.10 2dsqB1 PRO 68 HG2 -0.05 -0.03 0.10 -0.04 2.03 2.01 2dsqB1 PRO 68 HG3 -0.04 0.13 0.06 -0.04 2.03 2.15 2dsqB1 PRO 68 HD2 0.00 0.17 0.14 -0.04 3.68 3.96 2dsqB1 PRO 68 HD3 -0.01 0.42 -0.22 -0.04 3.65 3.80 2dsqB1 LEU 69 H -0.05 0.18 -0.12 -0.55 8.37 7.84 2dsqB1 LEU 69 HA -0.12 0.13 0.45 -0.75 4.35 4.05 2dsqB1 LEU 69 HB2 -0.11 -0.02 0.07 -0.04 1.64 1.54 2dsqB1 LEU 69 HB3 -0.19 0.04 -0.02 -0.04 1.64 1.42 2dsqB1 LEU 69 HG -0.08 -0.00 0.04 -0.04 1.64 1.55 2dsqB1 LEU 69 HD13 -0.08 0.02 0.00 -0.04 0.93 0.83 2dsqB1 LEU 69 HD23 -0.11 0.02 0.00 -0.04 0.89 0.75 2dsqB1 HIS 70 H 0.05 0.14 -0.22 -0.55 8.41 7.84 2dsqB1 HIS 70 HA -0.13 0.08 0.55 -0.75 4.63 4.38 2dsqB1 HIS 70 HB2 0.03 0.04 0.10 -0.04 3.26 3.39 2dsqB1 HIS 70 HB3 0.14 0.04 -0.01 -0.04 3.20 3.32 2dsqB1 HIS 70 HD2 0.00 -0.01 -0.00 -0.04 6.97 6.91 2dsqB1 HIS 70 HE1 0.03 0.03 -0.01 -0.04 7.75 7.75 2dsqB1 THR 71 H 0.06 0.44 -0.15 -0.55 8.28 8.08 2dsqB1 THR 71 HA 0.14 0.09 0.47 -0.75 4.39 4.33 2dsqB1 THR 71 HB 0.04 0.05 -0.02 -0.04 4.32 4.35 2dsqB1 THR 71 HG23 0.05 0.08 -0.05 -0.04 1.22 1.25 2dsqB1 LEU 72 H -0.06 0.44 -0.23 -0.55 8.37 7.98 2dsqB1 LEU 72 HA -0.06 0.04 0.47 -0.75 4.35 4.05 2dsqB1 LEU 72 HB2 -0.13 0.17 0.19 -0.04 1.64 1.83 2dsqB1 LEU 72 HB3 -0.13 -0.06 -0.03 -0.04 1.64 1.38 2dsqB1 LEU 72 HG -0.13 0.15 -0.00 -0.04 1.64 1.61 2dsqB1 LEU 72 HD13 -0.13 -0.00 -0.05 -0.04 0.93 0.70 2dsqB1 LEU 72 HD23 -0.09 -0.03 -0.28 -0.04 0.89 0.46 2dsqB1 MET 73 H -0.18 0.52 -0.09 -0.55 8.47 8.18 2dsqB1 MET 73 HA -0.27 -0.03 0.51 -0.75 4.52 3.97 2dsqB1 MET 73 HB2 -0.48 0.14 0.17 -0.04 2.15 1.95 2dsqB1 MET 73 HB3 -0.24 -0.02 0.04 -0.04 2.03 1.77 2dsqB1 MET 73 HG2 -0.30 0.33 0.08 -0.04 2.63 2.70 2dsqB1 MET 73 HG3 -0.34 -0.06 0.01 -0.04 2.56 2.13 2dsqB1 MET 73 HE3 -0.05 -0.00 0.03 -0.04 2.10 2.04 2dsqB1 HIS 74 H -0.09 0.38 -0.38 -0.55 8.41 7.78 2dsqB1 HIS 74 HA 0.10 0.13 0.68 -0.75 4.63 4.80 2dsqB1 HIS 74 HB2 0.05 0.00 0.13 -0.04 3.26 3.41 2dsqB1 HIS 74 HB3 0.05 -0.02 0.17 -0.04 3.20 3.35 2dsqB1 HIS 74 HD2 0.09 0.03 -0.07 -0.04 6.97 6.98 2dsqB1 HIS 74 HE1 0.12 -0.07 -0.02 -0.04 7.75 7.74 2dsqB1 GLY 75 H 0.02 0.24 -0.56 -0.55 8.43 7.58 2dsqB1 GLY 75 HA2 0.02 -0.06 0.12 -0.51 4.01 3.57 2dsqB1 GLY 75 HA3 0.06 -0.01 0.08 -0.51 4.01 3.64 2dsqB1 GLN 76 H 0.05 0.60 -0.24 -0.55 8.47 8.33 2dsqB1 GLN 76 HA 0.03 0.16 0.77 -0.75 4.36 4.57 2dsqB1 GLN 76 HB2 0.06 -0.07 0.09 -0.04 2.15 2.19 2dsqB1 GLN 76 HB3 0.03 -0.08 0.19 -0.04 2.02 2.12 2dsqB1 GLN 76 HG2 0.03 -0.04 0.04 -0.04 2.40 2.40 2dsqB1 GLN 76 HG3 0.06 0.18 -0.10 -0.04 2.39 2.49 2dsqB1 GLN 76 HE21 0.04 -0.06 -0.00 -0.04 6.97 6.90 2dsqB1 GLN 76 HE22 0.04 -0.02 0.02 -0.04 7.69 7.69 2dsqB1 GLY 77 H 0.01 0.32 -0.27 -0.55 8.43 7.94 2dsqB1 GLY 77 HA2 0.00 0.06 0.55 -0.51 4.01 4.12 2dsqB1 GLY 77 HA3 -0.00 -0.06 0.13 -0.51 4.01 3.56 2dsqB1 VAL 78 H 0.04 0.73 0.27 -0.55 8.24 8.74 2dsqB1 VAL 78 HA 0.03 0.34 0.57 -0.75 4.13 4.31 2dsqB1 VAL 78 HB 0.03 0.10 -0.12 -0.04 2.12 2.09 2dsqB1 VAL 78 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.87 2dsqB1 VAL 78 HG23 0.03 -0.03 -0.26 -0.04 0.95 0.65 2dsqB1 CYS 79 H 0.02 0.54 0.03 -0.55 8.50 8.55 2dsqB1 CYS 79 HA 0.03 0.06 0.39 -0.75 4.58 4.30 2dsqB1 CYS 79 HB2 0.01 0.04 0.11 -0.04 2.97 3.09 2dsqB1 CYS 79 HB3 0.01 -0.05 -0.23 -0.04 2.97 2.66 2dsqB1 MET 80 H 0.02 0.66 0.34 -0.55 8.47 8.95 2dsqB1 MET 80 HA 0.00 0.09 0.89 -0.75 4.52 4.75 2dsqB1 MET 80 HB2 -0.03 0.05 0.04 -0.04 2.15 2.16 2dsqB1 MET 80 HB3 -0.03 -0.06 0.01 -0.04 2.03 1.91 2dsqB1 MET 80 HG2 0.03 -0.02 -0.27 -0.04 2.63 2.33 2dsqB1 MET 80 HG3 0.08 0.26 -0.11 -0.04 2.56 2.74 2dsqB1 MET 80 HE3 0.10 0.00 -0.17 -0.04 2.10 2.00 2dsqB1 GLU 81 H -0.02 0.10 0.15 -0.55 8.60 8.28 2dsqB1 GLU 81 HA -0.02 0.35 0.68 -0.75 4.29 4.54 2dsqB1 GLU 81 HB2 -0.02 0.05 0.17 -0.04 2.09 2.26 2dsqB1 GLU 81 HB3 -0.03 -0.25 0.07 -0.04 1.99 1.73 2dsqB1 GLU 81 HG2 -0.01 0.12 0.07 -0.04 2.34 2.47 2dsqB1 GLU 81 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 2dsqB1 LEU 82 H -0.03 0.38 0.26 -0.55 8.37 8.43 2dsqB1 LEU 82 HA -0.08 0.13 0.40 -0.75 4.35 4.06 2dsqB1 LEU 82 HB2 -0.03 -0.01 0.14 -0.04 1.64 1.71 2dsqB1 LEU 82 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.56 2dsqB1 LEU 82 HG -0.03 0.06 -0.16 -0.04 1.64 1.46 2dsqB1 LEU 82 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.83 2dsqB1 LEU 82 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 2dsqB1 ALA 83 H -0.03 0.11 -0.03 -0.55 8.40 7.90 2dsqB1 ALA 83 HA -0.04 0.13 0.53 -0.75 4.34 4.21 2dsqB1 ALA 83 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 2dsqB1 GLU 84 H -0.04 -0.01 -0.37 -0.55 8.60 7.63 2dsqB1 GLU 84 HA -0.04 0.08 0.39 -0.75 4.29 3.97 2dsqB1 GLU 84 HB2 -0.03 -0.06 0.08 -0.04 2.09 2.04 2dsqB1 GLU 84 HB3 -0.05 0.23 0.12 -0.04 1.99 2.25 2dsqB1 GLU 84 HG2 -0.04 0.08 -0.19 -0.04 2.34 2.15 2dsqB1 GLU 84 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 2dsqB1 ILE 85 H -0.11 0.36 -0.25 -0.55 8.25 7.70 2dsqB1 ILE 85 HA -0.29 0.08 0.39 -0.75 4.18 3.60 2dsqB1 ILE 85 HB -0.21 0.03 0.12 -0.04 1.89 1.80 2dsqB1 ILE 85 HG12 -0.51 -0.00 -0.06 -0.04 1.49 0.88 2dsqB1 ILE 85 HG13 -0.17 0.04 -0.11 -0.04 1.21 0.93 2dsqB1 ILE 85 HG23 -0.68 -0.00 -0.17 -0.04 0.93 0.04 2dsqB1 ILE 85 HD13 -0.12 0.03 -0.14 -0.04 0.88 0.61 2dsqB1 GLU 86 H -0.11 0.51 -0.08 -0.55 8.60 8.38 2dsqB1 GLU 86 HA -0.08 0.05 0.46 -0.75 4.29 3.97 2dsqB1 GLU 86 HB2 -0.04 -0.03 0.13 -0.04 2.09 2.11 2dsqB1 GLU 86 HB3 -0.06 -0.01 0.10 -0.04 1.99 1.98 2dsqB1 GLU 86 HG2 -0.05 0.16 0.19 -0.04 2.34 2.60 2dsqB1 GLU 86 HG3 -0.04 0.08 -0.09 -0.04 2.34 2.25 2dsqB1 ALA 87 H -0.06 0.24 -0.69 -0.55 8.40 7.34 2dsqB1 ALA 87 HA -0.02 0.07 0.68 -0.75 4.34 4.31 2dsqB1 ALA 87 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 2dsqB1 ILE 88 H -0.06 0.44 -0.26 -0.55 8.25 7.82 2dsqB1 ILE 88 HA 0.00 0.10 0.67 -0.75 4.18 4.20 2dsqB1 ILE 88 HB -0.03 0.13 0.09 -0.04 1.89 2.04 2dsqB1 ILE 88 HG12 0.01 -0.06 -0.01 -0.04 1.49 1.38 2dsqB1 ILE 88 HG13 -0.04 0.23 0.06 -0.04 1.21 1.42 2dsqB1 ILE 88 HG23 0.09 -0.02 0.05 -0.04 0.93 1.01 2dsqB1 ILE 88 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 2dsqB1 GLN 89 H -0.02 0.17 -0.50 -0.55 8.47 7.57 2dsqB1 GLN 89 HA 0.03 0.19 0.52 -0.75 4.36 4.35 2dsqB1 GLN 89 HB2 -0.01 0.08 0.06 -0.04 2.15 2.23 2dsqB1 GLN 89 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 2dsqB1 GLN 89 HG2 0.08 -0.01 -0.09 -0.04 2.40 2.34 2dsqB1 GLN 89 HG3 -0.02 0.09 -0.14 -0.04 2.39 2.28 2dsqB1 GLN 89 HE21 0.04 -0.03 -0.06 -0.04 6.97 6.87 2dsqB1 GLN 89 HE22 0.18 0.01 -0.07 -0.04 7.69 7.77