============================================================================= 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 8 0.900 -22.334 -30.278 10.622 -99.200 -91.000 HIS 22 0.900 -2.717 -2.381 -0.216 -99.200 -91.000 HIS 35 0.900 -10.031 0.609 3.280 -99.200 -91.000 TYR 38 0.840 -7.759 7.815 2.738 -99.200 -91.000 HIS 61 0.900 10.793 3.447 -0.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9kA5 GLY 1 HA2 0.00 -0.07 0.17 -0.51 4.01 3.60 2d9kA5 GLY 1 HA3 0.00 -0.01 0.15 -0.51 4.01 3.64 2d9kA5 SER 2 H 0.00 0.05 0.10 -0.55 8.46 8.06 2d9kA5 SER 2 HA 0.00 0.11 0.64 -0.75 4.49 4.49 2d9kA5 SER 2 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 2d9kA5 SER 2 HB3 0.00 0.05 0.08 -0.04 3.93 4.02 2d9kA5 SER 3 H 0.00 0.13 0.20 -0.55 8.46 8.24 2d9kA5 SER 3 HA 0.00 0.21 0.89 -0.75 4.49 4.84 2d9kA5 SER 3 HB2 0.00 -0.03 0.01 -0.04 3.95 3.89 2d9kA5 SER 3 HB3 0.00 0.09 -0.05 -0.04 3.93 3.93 2d9kA5 GLY 4 H 0.00 0.20 0.08 -0.55 8.43 8.16 2d9kA5 GLY 4 HA2 0.00 0.18 0.97 -0.51 4.01 4.66 2d9kA5 GLY 4 HA3 0.00 0.03 0.30 -0.51 4.01 3.83 2d9kA5 SER 5 H 0.01 0.21 0.08 -0.55 8.46 8.21 2d9kA5 SER 5 HA 0.01 0.18 0.90 -0.75 4.49 4.83 2d9kA5 SER 5 HB2 0.01 0.01 -0.04 -0.04 3.95 3.89 2d9kA5 SER 5 HB3 0.01 0.00 0.05 -0.04 3.93 3.95 2d9kA5 SER 6 H 0.02 0.22 0.17 -0.55 8.46 8.33 2d9kA5 SER 6 HA 0.02 0.17 0.90 -0.75 4.49 4.83 2d9kA5 SER 6 HB2 0.02 -0.00 0.04 -0.04 3.95 3.96 2d9kA5 SER 6 HB3 0.03 0.02 -0.08 -0.04 3.93 3.85 2d9kA5 GLY 7 H 0.04 0.21 0.10 -0.55 8.43 8.24 2d9kA5 GLY 7 HA2 0.06 0.18 0.97 -0.51 4.01 4.71 2d9kA5 GLY 7 HA3 0.03 0.03 0.29 -0.51 4.01 3.84 2d9kA5 HIS 8 H 0.06 0.26 0.09 -0.55 8.41 8.28 2d9kA5 HIS 8 HA -0.00 0.14 0.86 -0.75 4.63 4.87 2d9kA5 HIS 8 HB2 -0.00 0.04 -0.03 -0.04 3.26 3.24 2d9kA5 HIS 8 HB3 -0.00 -0.01 -0.23 -0.04 3.20 2.91 2d9kA5 HIS 8 HD2 -0.00 0.04 -0.26 -0.04 6.97 6.70 2d9kA5 HIS 8 HE1 -0.00 0.01 0.00 -0.04 7.75 7.72 2d9kA5 GLU 9 H -0.01 0.17 0.09 -0.55 8.60 8.30 2d9kA5 GLU 9 HA -0.16 0.10 0.67 -0.75 4.29 4.14 2d9kA5 GLU 9 HB2 -0.04 -0.01 0.07 -0.04 2.09 2.07 2d9kA5 GLU 9 HB3 -0.02 0.00 0.17 -0.04 1.99 2.10 2d9kA5 GLU 9 HG2 -0.04 0.01 -0.23 -0.04 2.34 2.05 2d9kA5 GLU 9 HG3 -0.05 0.01 0.00 -0.04 2.34 2.27 2d9kA5 GLU 10 H -0.18 0.28 0.26 -0.55 8.60 8.42 2d9kA5 GLU 10 HA -0.00 0.12 0.69 -0.75 4.29 4.34 2d9kA5 GLU 10 HB2 0.14 0.04 -0.25 -0.04 2.09 1.98 2d9kA5 GLU 10 HB3 0.01 0.01 -0.09 -0.04 1.99 1.88 2d9kA5 GLU 10 HG2 0.04 0.16 -0.11 -0.04 2.34 2.38 2d9kA5 GLU 10 HG3 0.05 -0.03 0.08 -0.04 2.34 2.40 2d9kA5 THR 11 H 0.01 0.18 0.12 -0.55 8.28 8.04 2d9kA5 THR 11 HA -0.01 0.16 0.93 -0.75 4.39 4.71 2d9kA5 THR 11 HB 0.00 0.01 -0.02 -0.04 4.32 4.27 2d9kA5 THR 11 HG23 -0.00 -0.06 -0.06 -0.04 1.22 1.06 2d9kA5 GLU 12 H -0.00 0.13 0.17 -0.55 8.60 8.35 2d9kA5 GLU 12 HA 0.01 0.14 0.60 -0.75 4.29 4.29 2d9kA5 GLU 12 HB2 0.01 0.02 0.05 -0.04 2.09 2.12 2d9kA5 GLU 12 HB3 0.00 0.02 0.09 -0.04 1.99 2.06 2d9kA5 GLU 12 HG2 -0.00 -0.03 0.19 -0.04 2.34 2.46 2d9kA5 GLU 12 HG3 -0.00 0.05 0.04 -0.04 2.34 2.39 2d9kA5 CYS 13 H -0.00 0.09 0.12 -0.55 8.50 8.16 2d9kA5 CYS 13 HA 0.00 0.21 0.78 -0.75 4.58 4.82 2d9kA5 CYS 13 HB2 -0.00 0.06 0.09 -0.04 2.97 3.07 2d9kA5 CYS 13 HB3 0.00 0.02 -0.10 -0.04 2.97 2.86 2d9kA5 PRO 14 HA -0.00 0.08 0.41 -0.51 4.44 4.42 2d9kA5 PRO 14 HB2 -0.00 -0.00 -0.03 -0.04 2.28 2.20 2d9kA5 PRO 14 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 2d9kA5 PRO 14 HG2 -0.00 -0.00 0.00 -0.04 2.03 1.99 2d9kA5 PRO 14 HG3 -0.00 0.06 0.05 -0.04 2.03 2.10 2d9kA5 PRO 14 HD2 -0.00 0.10 0.22 -0.04 3.68 3.95 2d9kA5 PRO 14 HD3 0.00 0.19 0.15 -0.04 3.65 3.94 2d9kA5 LEU 15 H -0.00 0.21 0.13 -0.55 8.37 8.16 2d9kA5 LEU 15 HA -0.01 0.11 0.86 -0.75 4.35 4.56 2d9kA5 LEU 15 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.64 2d9kA5 LEU 15 HB3 -0.01 0.12 -0.07 -0.04 1.64 1.64 2d9kA5 LEU 15 HG -0.01 0.00 0.17 -0.04 1.64 1.77 2d9kA5 LEU 15 HD13 -0.01 0.01 0.01 -0.04 0.93 0.91 2d9kA5 LEU 15 HD23 -0.00 0.02 0.02 -0.04 0.89 0.88 2d9kA5 ARG 16 H -0.01 0.18 0.11 -0.55 8.46 8.19 2d9kA5 ARG 16 HA -0.00 0.28 0.91 -0.75 4.34 4.76 2d9kA5 ARG 16 HB2 -0.00 0.03 -0.03 -0.04 1.90 1.86 2d9kA5 ARG 16 HB3 -0.00 -0.02 0.07 -0.04 1.80 1.80 2d9kA5 ARG 16 HG2 -0.00 -0.11 0.23 -0.04 1.67 1.74 2d9kA5 ARG 16 HG3 -0.00 0.08 0.09 -0.04 1.67 1.80 2d9kA5 ARG 16 HD2 -0.00 -0.02 0.04 -0.04 3.22 3.20 2d9kA5 ARG 16 HD3 -0.00 -0.03 0.05 -0.04 3.22 3.20 2d9kA5 LEU 17 H -0.01 0.08 -0.05 -0.55 8.37 7.84 2d9kA5 LEU 17 HA -0.01 -0.06 0.94 -0.75 4.35 4.46 2d9kA5 LEU 17 HB2 -0.01 0.02 0.05 -0.04 1.64 1.65 2d9kA5 LEU 17 HB3 -0.02 0.22 0.05 -0.04 1.64 1.84 2d9kA5 LEU 17 HG -0.01 -0.18 -0.03 -0.04 1.64 1.38 2d9kA5 LEU 17 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.88 2d9kA5 LEU 17 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 2d9kA5 ALA 18 H -0.02 0.26 0.14 -0.55 8.40 8.24 2d9kA5 ALA 18 HA -0.01 0.22 0.88 -0.75 4.34 4.68 2d9kA5 ALA 18 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.30 2d9kA5 VAL 19 H -0.01 0.21 0.13 -0.55 8.24 8.02 2d9kA5 VAL 19 HA -0.03 0.28 1.00 -0.75 4.13 4.62 2d9kA5 VAL 19 HB -0.01 0.01 0.02 -0.04 2.12 2.09 2d9kA5 VAL 19 HG13 -0.01 0.02 -0.23 -0.04 0.97 0.71 2d9kA5 VAL 19 HG23 -0.02 0.02 -0.26 -0.04 0.95 0.66 2d9kA5 CYS 20 H -0.02 0.36 0.18 -0.55 8.50 8.48 2d9kA5 CYS 20 HA 0.07 0.12 0.47 -0.75 4.58 4.49 2d9kA5 CYS 20 HB2 0.11 0.16 0.13 -0.04 2.97 3.33 2d9kA5 CYS 20 HB3 0.11 -0.28 0.13 -0.04 2.97 2.89 2d9kA5 GLN 21 H -0.03 0.06 0.21 -0.55 8.47 8.16 2d9kA5 GLN 21 HA -0.08 0.29 0.80 -0.75 4.36 4.63 2d9kA5 GLN 21 HB2 -0.20 0.08 0.06 -0.04 2.15 2.05 2d9kA5 GLN 21 HB3 -0.12 0.06 0.04 -0.04 2.02 1.95 2d9kA5 GLN 21 HG2 -0.26 -0.06 0.10 -0.04 2.40 2.14 2d9kA5 GLN 21 HG3 -1.25 -0.01 -0.06 -0.04 2.39 1.03 2d9kA5 GLN 21 HE21 -0.03 -0.05 0.01 -0.04 6.97 6.87 2d9kA5 GLN 21 HE22 -0.02 0.04 -0.00 -0.04 7.69 7.67 2d9kA5 HIS 22 H -0.06 -0.15 0.10 -0.55 8.41 7.76 2d9kA5 HIS 22 HA 0.02 0.28 0.66 -0.75 4.63 4.84 2d9kA5 HIS 22 HB2 0.03 -0.10 0.06 -0.04 3.26 3.21 2d9kA5 HIS 22 HB3 0.01 0.10 -0.04 -0.04 3.20 3.22 2d9kA5 HIS 22 HD2 0.04 -0.09 0.09 -0.04 6.97 6.96 2d9kA5 HIS 22 HE1 0.00 0.07 0.00 -0.04 7.75 7.79 2d9kA5 CYS 23 H 0.20 -0.10 0.04 -0.55 8.50 8.09 2d9kA5 CYS 23 HA 0.09 0.26 0.59 -0.75 4.58 4.77 2d9kA5 CYS 23 HB2 0.11 0.10 0.02 -0.04 2.97 3.16 2d9kA5 CYS 23 HB3 0.15 0.00 0.04 -0.04 2.97 3.13 2d9kA5 ASP 24 H 0.08 -0.22 -0.40 -0.55 8.40 7.31 2d9kA5 ASP 24 HA 0.01 0.34 0.16 -0.75 4.63 4.40 2d9kA5 ASP 24 HB2 0.02 0.22 -0.01 -0.04 2.71 2.89 2d9kA5 ASP 24 HB3 0.01 -0.03 0.09 -0.04 2.70 2.73 2d9kA5 LEU 25 H 0.03 -0.14 -0.10 -0.55 8.37 7.61 2d9kA5 LEU 25 HA -0.00 0.27 0.83 -0.75 4.35 4.70 2d9kA5 LEU 25 HB2 0.03 0.05 -0.14 -0.04 1.64 1.54 2d9kA5 LEU 25 HB3 -0.04 -0.09 -0.08 -0.04 1.64 1.39 2d9kA5 LEU 25 HG -0.03 0.09 -0.00 -0.04 1.64 1.66 2d9kA5 LEU 25 HD13 0.01 0.04 0.03 -0.04 0.93 0.96 2d9kA5 LEU 25 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 2d9kA5 GLU 26 H -0.02 0.17 0.14 -0.55 8.60 8.34 2d9kA5 GLU 26 HA -0.04 0.14 0.62 -0.75 4.29 4.25 2d9kA5 GLU 26 HB2 -0.02 0.03 0.09 -0.04 2.09 2.16 2d9kA5 GLU 26 HB3 -0.02 -0.02 0.14 -0.04 1.99 2.05 2d9kA5 GLU 26 HG2 -0.02 0.05 -0.02 -0.04 2.34 2.30 2d9kA5 GLU 26 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.26 2d9kA5 LEU 27 H -0.06 0.62 0.38 -0.55 8.37 8.77 2d9kA5 LEU 27 HA -0.07 0.13 0.70 -0.75 4.35 4.36 2d9kA5 LEU 27 HB2 -0.20 0.04 -0.06 -0.04 1.64 1.38 2d9kA5 LEU 27 HB3 -0.13 -0.13 0.11 -0.04 1.64 1.45 2d9kA5 LEU 27 HG -0.12 0.15 0.04 -0.04 1.64 1.67 2d9kA5 LEU 27 HD13 -0.27 -0.01 -0.52 -0.04 0.93 0.09 2d9kA5 LEU 27 HD23 -0.27 -0.02 -0.05 -0.04 0.89 0.50 2d9kA5 SER 28 H -0.04 0.13 0.19 -0.55 8.46 8.18 2d9kA5 SER 28 HA -0.02 0.17 0.64 -0.75 4.49 4.53 2d9kA5 SER 28 HB2 -0.02 0.14 0.18 -0.04 3.95 4.21 2d9kA5 SER 28 HB3 -0.01 -0.21 0.15 -0.04 3.93 3.81 2d9kA5 ILE 29 H -0.01 0.37 0.35 -0.55 8.25 8.42 2d9kA5 ILE 29 HA -0.00 0.08 0.52 -0.75 4.18 4.03 2d9kA5 ILE 29 HB -0.00 0.24 0.13 -0.04 1.89 2.22 2d9kA5 ILE 29 HG12 0.00 -0.06 0.10 -0.04 1.49 1.49 2d9kA5 ILE 29 HG13 0.00 0.06 -0.01 -0.04 1.21 1.22 2d9kA5 ILE 29 HG23 -0.00 0.03 0.04 -0.04 0.93 0.96 2d9kA5 ILE 29 HD13 0.01 0.00 -0.14 -0.04 0.88 0.71 2d9kA5 LEU 30 H -0.00 0.02 -0.06 -0.55 8.37 7.79 2d9kA5 LEU 30 HA 0.01 0.19 0.53 -0.75 4.35 4.32 2d9kA5 LEU 30 HB2 0.00 -0.08 0.14 -0.04 1.64 1.65 2d9kA5 LEU 30 HB3 0.00 0.07 -0.05 -0.04 1.64 1.62 2d9kA5 LEU 30 HG 0.00 0.05 0.04 -0.04 1.64 1.70 2d9kA5 LEU 30 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 2d9kA5 LEU 30 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 2d9kA5 LYS 31 H 0.00 -0.03 -0.16 -0.55 8.42 7.68 2d9kA5 LYS 31 HA 0.02 0.16 0.51 -0.75 4.32 4.26 2d9kA5 LYS 31 HB2 -0.01 -0.08 0.11 -0.04 1.87 1.86 2d9kA5 LYS 31 HB3 0.02 0.04 -0.00 -0.04 1.79 1.80 2d9kA5 LYS 31 HG2 0.00 0.07 -0.01 -0.04 1.46 1.49 2d9kA5 LYS 31 HG3 -0.00 -0.06 0.04 -0.04 1.46 1.39 2d9kA5 LYS 31 HD2 -0.00 0.03 0.01 -0.04 1.69 1.68 2d9kA5 LYS 31 HD3 -0.01 0.06 0.01 -0.04 1.68 1.70 2d9kA5 LYS 31 HE2 -0.01 0.04 0.04 -0.04 2.99 3.01 2d9kA5 LYS 31 HE3 -0.02 -0.15 0.08 -0.04 2.99 2.86 2d9kA5 LEU 32 H 0.00 0.44 -0.17 -0.55 8.37 8.09 2d9kA5 LEU 32 HA 0.03 -0.05 0.27 -0.75 4.35 3.85 2d9kA5 LEU 32 HB2 -0.02 0.15 0.00 -0.04 1.64 1.73 2d9kA5 LEU 32 HB3 0.02 0.05 0.08 -0.04 1.64 1.75 2d9kA5 LEU 32 HG 0.07 0.00 -0.39 -0.04 1.64 1.28 2d9kA5 LEU 32 HD13 0.03 -0.02 -0.26 -0.04 0.93 0.65 2d9kA5 LEU 32 HD23 0.02 0.02 -0.07 -0.04 0.89 0.81 2d9kA5 LYS 33 H 0.04 0.28 -0.34 -0.55 8.42 7.84 2d9kA5 LYS 33 HA 0.06 0.00 0.31 -0.75 4.32 3.93 2d9kA5 LYS 33 HB2 0.03 0.06 0.10 -0.04 1.87 2.02 2d9kA5 LYS 33 HB3 0.03 0.03 0.07 -0.04 1.79 1.88 2d9kA5 LYS 33 HG2 0.02 0.02 -0.03 -0.04 1.46 1.44 2d9kA5 LYS 33 HG3 0.03 -0.01 -0.18 -0.04 1.46 1.27 2d9kA5 LYS 33 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 2d9kA5 LYS 33 HD3 0.02 0.02 -0.00 -0.04 1.68 1.67 2d9kA5 LYS 33 HE2 0.03 -0.01 0.00 -0.04 2.99 2.98 2d9kA5 LYS 33 HE3 0.04 -0.05 0.04 -0.04 2.99 2.97 2d9kA5 GLU 34 H 0.05 0.22 -0.15 -0.55 8.60 8.17 2d9kA5 GLU 34 HA 0.04 0.03 0.42 -0.75 4.29 4.03 2d9kA5 GLU 34 HB2 0.03 -0.00 0.13 -0.04 2.09 2.21 2d9kA5 GLU 34 HB3 0.05 0.04 0.14 -0.04 1.99 2.17 2d9kA5 GLU 34 HG2 0.04 -0.02 -0.15 -0.04 2.34 2.17 2d9kA5 GLU 34 HG3 0.03 0.00 0.04 -0.04 2.34 2.37 2d9kA5 HIS 35 H 0.15 0.68 -0.10 -0.55 8.41 8.59 2d9kA5 HIS 35 HA 0.04 -0.01 0.35 -0.75 4.63 4.26 2d9kA5 HIS 35 HB2 0.01 -0.04 -0.03 -0.04 3.26 3.16 2d9kA5 HIS 35 HB3 0.03 0.09 0.12 -0.04 3.20 3.40 2d9kA5 HIS 35 HD2 0.07 -0.01 -0.07 -0.04 6.97 6.91 2d9kA5 HIS 35 HE1 0.06 0.05 -0.05 -0.04 7.75 7.76 2d9kA5 GLU 36 H 0.24 0.76 0.00 -0.55 8.60 9.05 2d9kA5 GLU 36 HA 0.05 -0.15 0.37 -0.75 4.29 3.81 2d9kA5 GLU 36 HB2 0.11 0.28 0.10 -0.04 2.09 2.54 2d9kA5 GLU 36 HB3 0.11 0.01 -0.03 -0.04 1.99 2.03 2d9kA5 GLU 36 HG2 0.28 -0.08 0.04 -0.04 2.34 2.53 2d9kA5 GLU 36 HG3 0.13 0.06 -0.04 -0.04 2.34 2.45 2d9kA5 ASP 37 H 0.04 0.42 -0.33 -0.55 8.40 7.97 2d9kA5 ASP 37 HA -0.02 -0.02 0.34 -0.75 4.63 4.17 2d9kA5 ASP 37 HB2 0.02 0.02 0.16 -0.04 2.71 2.87 2d9kA5 ASP 37 HB3 0.04 0.15 0.13 -0.04 2.70 2.97 2d9kA5 TYR 38 H 0.04 0.52 -0.10 -0.55 8.29 8.21 2d9kA5 TYR 38 HA -0.08 0.06 0.54 -0.75 4.56 4.32 2d9kA5 TYR 38 HB2 -0.06 -0.01 0.10 -0.04 3.06 3.05 2d9kA5 TYR 38 HB3 -0.15 0.05 0.17 -0.04 2.98 3.01 2d9kA5 TYR 38 HD2 -0.08 0.01 -0.15 -0.04 7.15 6.88 2d9kA5 TYR 38 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.76 2d9kA5 CYS 39 H -0.18 0.67 0.02 -0.55 8.50 8.47 2d9kA5 CYS 39 HA -0.08 0.02 0.42 -0.75 4.58 4.19 2d9kA5 CYS 39 HB2 -0.57 0.01 0.02 -0.04 2.97 2.39 2d9kA5 CYS 39 HB3 -0.11 0.02 0.15 -0.04 2.97 2.99 2d9kA5 GLY 40 H -0.22 0.74 -0.04 -0.55 8.43 8.36 2d9kA5 GLY 40 HA2 -0.34 -0.04 0.56 -0.51 4.01 3.68 2d9kA5 GLY 40 HA3 -0.36 0.01 0.37 -0.51 4.01 3.52 2d9kA5 ALA 41 H -0.25 0.33 -1.01 -0.55 8.40 6.93 2d9kA5 ALA 41 HA -0.16 0.11 0.90 -0.75 4.34 4.44 2d9kA5 ALA 41 HB3 -0.27 0.08 0.14 -0.04 1.41 1.32 2d9kA5 ARG 42 H -0.29 0.26 0.15 -0.55 8.46 8.03 2d9kA5 ARG 42 HA -0.20 0.02 0.45 -0.75 4.34 3.86 2d9kA5 ARG 42 HB2 -0.12 0.00 0.17 -0.04 1.90 1.91 2d9kA5 ARG 42 HB3 -0.10 0.02 0.04 -0.04 1.80 1.72 2d9kA5 ARG 42 HG2 -0.25 -0.01 0.08 -0.04 1.67 1.45 2d9kA5 ARG 42 HG3 -0.39 0.16 0.19 -0.04 1.67 1.59 2d9kA5 ARG 42 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 2d9kA5 ARG 42 HD3 0.13 -0.03 0.02 -0.04 3.22 3.29 2d9kA5 THR 43 H -0.10 0.14 0.22 -0.55 8.28 7.99 2d9kA5 THR 43 HA -0.09 0.22 0.92 -0.75 4.39 4.68 2d9kA5 THR 43 HB -0.08 -0.07 -0.20 -0.04 4.32 3.93 2d9kA5 THR 43 HG23 -0.09 0.04 -0.24 -0.04 1.22 0.89 2d9kA5 GLU 44 H -0.08 0.55 0.28 -0.55 8.60 8.80 2d9kA5 GLU 44 HA -0.04 0.17 0.94 -0.75 4.29 4.61 2d9kA5 GLU 44 HB2 -0.05 0.01 0.08 -0.04 2.09 2.10 2d9kA5 GLU 44 HB3 -0.02 0.04 -0.09 -0.04 1.99 1.87 2d9kA5 GLU 44 HG2 -0.04 -0.01 -0.29 -0.04 2.34 1.96 2d9kA5 GLU 44 HG3 -0.02 0.00 -0.06 -0.04 2.34 2.22 2d9kA5 LEU 45 H -0.02 0.16 0.10 -0.55 8.37 8.07 2d9kA5 LEU 45 HA -0.03 0.13 0.50 -0.75 4.35 4.20 2d9kA5 LEU 45 HB2 -0.02 -0.01 0.02 -0.04 1.64 1.60 2d9kA5 LEU 45 HB3 -0.01 -0.03 0.17 -0.04 1.64 1.72 2d9kA5 LEU 45 HG -0.00 0.11 -0.32 -0.04 1.64 1.38 2d9kA5 LEU 45 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.68 2d9kA5 LEU 45 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2d9kA5 CYS 46 H -0.03 0.48 0.36 -0.55 8.50 8.76 2d9kA5 CYS 46 HA 0.03 0.07 0.44 -0.75 4.58 4.37 2d9kA5 CYS 46 HB2 0.05 0.14 0.16 -0.04 2.97 3.27 2d9kA5 CYS 46 HB3 0.09 -0.21 0.16 -0.04 2.97 2.98 2d9kA5 GLY 47 H 0.04 0.08 0.19 -0.55 8.43 8.20 2d9kA5 GLY 47 HA2 0.02 0.26 0.72 -0.51 4.01 4.50 2d9kA5 GLY 47 HA3 0.02 0.06 0.29 -0.51 4.01 3.87 2d9kA5 ASN 48 H 0.04 -0.06 0.08 -0.55 8.53 8.04 2d9kA5 ASN 48 HA 0.01 0.15 0.39 -0.75 4.76 4.56 2d9kA5 ASN 48 HB2 0.01 -0.15 0.12 -0.04 2.88 2.82 2d9kA5 ASN 48 HB3 -0.01 0.11 -0.07 -0.04 2.79 2.78 2d9kA5 ASN 48 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.97 2d9kA5 ASN 48 HD22 -0.00 0.04 0.01 -0.04 7.74 7.75 2d9kA5 CYS 49 H 0.06 -0.11 -0.13 -0.55 8.50 7.78 2d9kA5 CYS 49 HA 0.02 0.27 0.64 -0.75 4.58 4.76 2d9kA5 CYS 49 HB2 0.05 0.11 -0.06 -0.04 2.97 3.03 2d9kA5 CYS 49 HB3 0.04 -0.13 0.05 -0.04 2.97 2.89 2d9kA5 GLY 50 H 0.05 -0.18 -0.23 -0.55 8.43 7.52 2d9kA5 GLY 50 HA2 0.02 0.34 0.25 -0.51 4.01 4.10 2d9kA5 GLY 50 HA3 0.01 0.21 0.67 -0.51 4.01 4.39 2d9kA5 ARG 51 H 0.03 -0.08 0.07 -0.55 8.46 7.93 2d9kA5 ARG 51 HA -0.01 0.26 0.85 -0.75 4.34 4.70 2d9kA5 ARG 51 HB2 0.02 -0.08 -0.11 -0.04 1.90 1.70 2d9kA5 ARG 51 HB3 -0.01 0.01 0.02 -0.04 1.80 1.78 2d9kA5 ARG 51 HG2 0.02 0.01 -0.12 -0.04 1.67 1.53 2d9kA5 ARG 51 HG3 0.01 0.15 -0.20 -0.04 1.67 1.59 2d9kA5 ARG 51 HD2 0.02 0.04 -1.07 -0.04 3.22 2.17 2d9kA5 ARG 51 HD3 0.05 -0.15 -0.32 -0.04 3.22 2.77 2d9kA5 ASN 52 H -0.03 0.18 0.10 -0.55 8.53 8.23 2d9kA5 ASN 52 HA -0.07 0.16 0.63 -0.75 4.76 4.73 2d9kA5 ASN 52 HB2 -0.05 0.00 0.12 -0.04 2.88 2.92 2d9kA5 ASN 52 HB3 -0.06 0.01 -0.07 -0.04 2.79 2.63 2d9kA5 ASN 52 HD21 -0.04 0.01 -0.12 -0.04 7.03 6.85 2d9kA5 ASN 52 HD22 -0.03 0.03 -0.07 -0.04 7.74 7.63 2d9kA5 VAL 53 H -0.14 0.46 0.26 -0.55 8.24 8.27 2d9kA5 VAL 53 HA -0.15 0.18 0.95 -0.75 4.13 4.35 2d9kA5 VAL 53 HB -0.45 0.02 0.08 -0.04 2.12 1.72 2d9kA5 VAL 53 HG13 -0.24 -0.00 -0.07 -0.04 0.97 0.62 2d9kA5 VAL 53 HG23 -0.63 0.02 -0.27 -0.04 0.95 0.03 2d9kA5 LEU 54 H -0.10 0.15 0.13 -0.55 8.37 8.00 2d9kA5 LEU 54 HA -0.10 0.28 0.49 -0.75 4.35 4.26 2d9kA5 LEU 54 HB2 -0.07 -0.12 0.08 -0.04 1.64 1.48 2d9kA5 LEU 54 HB3 -0.10 0.16 0.02 -0.04 1.64 1.68 2d9kA5 LEU 54 HG -0.08 -0.07 0.01 -0.04 1.64 1.46 2d9kA5 LEU 54 HD13 -0.05 0.01 0.04 -0.04 0.93 0.88 2d9kA5 LEU 54 HD23 -0.09 0.02 -0.04 -0.04 0.89 0.74 2d9kA5 VAL 55 H -0.10 0.60 0.18 -0.55 8.24 8.36 2d9kA5 VAL 55 HA -0.04 0.06 0.40 -0.75 4.13 3.79 2d9kA5 VAL 55 HB -0.15 -0.06 0.17 -0.04 2.12 2.04 2d9kA5 VAL 55 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.78 2d9kA5 VAL 55 HG23 -0.07 0.06 0.10 -0.04 0.95 1.00 2d9kA5 LYS 56 H -0.14 0.21 -0.08 -0.55 8.42 7.85 2d9kA5 LYS 56 HA 0.05 0.04 0.32 -0.75 4.32 3.98 2d9kA5 LYS 56 HB2 0.02 0.02 0.07 -0.04 1.87 1.94 2d9kA5 LYS 56 HB3 -0.15 0.02 0.16 -0.04 1.79 1.77 2d9kA5 LYS 56 HG2 -0.06 0.13 0.03 -0.04 1.46 1.51 2d9kA5 LYS 56 HG3 -0.06 -0.20 -0.09 -0.04 1.46 1.07 2d9kA5 LYS 56 HD2 -0.00 0.00 -0.48 -0.04 1.69 1.17 2d9kA5 LYS 56 HD3 0.01 -0.00 -0.15 -0.04 1.68 1.49 2d9kA5 LYS 56 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 2d9kA5 LYS 56 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.95 2d9kA5 ASP 57 H -0.03 0.21 -0.76 -0.55 8.40 7.27 2d9kA5 ASP 57 HA 0.03 0.12 0.68 -0.75 4.63 4.70 2d9kA5 ASP 57 HB2 -0.02 -0.05 0.03 -0.04 2.71 2.64 2d9kA5 ASP 57 HB3 -0.03 0.05 0.03 -0.04 2.70 2.71 2d9kA5 LEU 58 H -0.01 0.62 0.12 -0.55 8.37 8.55 2d9kA5 LEU 58 HA 0.09 -0.07 0.31 -0.75 4.35 3.93 2d9kA5 LEU 58 HB2 0.01 0.22 0.21 -0.04 1.64 2.05 2d9kA5 LEU 58 HB3 0.04 -0.01 -0.02 -0.04 1.64 1.61 2d9kA5 LEU 58 HG -0.07 0.06 -0.21 -0.04 1.64 1.39 2d9kA5 LEU 58 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.84 2d9kA5 LEU 58 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 2d9kA5 LYS 59 H 0.05 0.23 -0.78 -0.55 8.42 7.37 2d9kA5 LYS 59 HA 0.04 0.03 0.41 -0.75 4.32 4.05 2d9kA5 LYS 59 HB2 0.05 -0.02 0.06 -0.04 1.87 1.92 2d9kA5 LYS 59 HB3 0.05 0.10 0.08 -0.04 1.79 1.98 2d9kA5 LYS 59 HG2 0.03 -0.01 -0.17 -0.04 1.46 1.27 2d9kA5 LYS 59 HG3 0.03 -0.02 -0.05 -0.04 1.46 1.38 2d9kA5 LYS 59 HD2 0.03 -0.00 0.01 -0.04 1.69 1.68 2d9kA5 LYS 59 HD3 0.03 0.00 0.00 -0.04 1.68 1.68 2d9kA5 LYS 59 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2d9kA5 LYS 59 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 2d9kA5 THR 60 H 0.05 0.33 0.06 -0.55 8.28 8.17 2d9kA5 THR 60 HA 0.02 0.16 0.87 -0.75 4.39 4.69 2d9kA5 THR 60 HB 0.02 -0.05 0.20 -0.04 4.32 4.45 2d9kA5 THR 60 HG23 0.02 0.02 -0.04 -0.04 1.22 1.18 2d9kA5 HIS 61 H 0.12 0.37 -0.47 -0.55 8.41 7.89 2d9kA5 HIS 61 HA -0.00 0.00 0.38 -0.75 4.63 4.26 2d9kA5 HIS 61 HB2 -0.01 -0.11 -0.34 -0.04 3.26 2.77 2d9kA5 HIS 61 HB3 -0.00 0.20 0.03 -0.04 3.20 3.38 2d9kA5 HIS 61 HD2 -0.00 0.06 -0.05 -0.04 6.97 6.92 2d9kA5 HIS 61 HE1 -0.01 -0.00 -0.10 -0.04 7.75 7.60 2d9kA5 PRO 62 HA -0.28 -0.02 0.31 -0.51 4.44 3.94 2d9kA5 PRO 62 HB2 -0.05 0.04 -0.03 -0.04 2.28 2.20 2d9kA5 PRO 62 HB3 -0.06 0.01 0.05 -0.04 2.02 1.98 2d9kA5 PRO 62 HG2 -0.00 0.15 0.08 -0.04 2.03 2.22 2d9kA5 PRO 62 HG3 -0.01 -0.03 0.08 -0.04 2.03 2.04 2d9kA5 PRO 62 HD2 0.02 0.08 -0.28 -0.04 3.68 3.45 2d9kA5 PRO 62 HD3 0.09 0.24 0.12 -0.04 3.65 4.05 2d9kA5 GLU 63 H -0.05 0.15 -0.51 -0.55 8.60 7.64 2d9kA5 GLU 63 HA -0.04 0.03 0.33 -0.75 4.29 3.86 2d9kA5 GLU 63 HB2 -0.02 0.16 0.11 -0.04 2.09 2.31 2d9kA5 GLU 63 HB3 -0.02 -0.02 0.00 -0.04 1.99 1.91 2d9kA5 GLU 63 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.28 2d9kA5 GLU 63 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.36 2d9kA5 VAL 64 H -0.06 0.22 -0.15 -0.55 8.24 7.71 2d9kA5 VAL 64 HA -0.02 0.07 0.56 -0.75 4.13 3.98 2d9kA5 VAL 64 HB 0.01 -0.07 0.02 -0.04 2.12 2.04 2d9kA5 VAL 64 HG13 0.01 -0.02 0.01 -0.04 0.97 0.93 2d9kA5 VAL 64 HG23 0.05 0.01 0.06 -0.04 0.95 1.03 2d9kA5 CYS 65 H -0.26 0.62 -0.03 -0.55 8.50 8.27 2d9kA5 CYS 65 HA -0.09 -0.07 0.33 -0.75 4.58 4.00 2d9kA5 CYS 65 HB2 -1.21 -0.05 -0.07 -0.04 2.97 1.60 2d9kA5 CYS 65 HB3 -0.40 0.09 0.07 -0.04 2.97 2.68 2d9kA5 GLY 66 H -0.03 0.05 0.06 -0.55 8.43 7.97 2d9kA5 GLY 66 HA2 -0.02 0.03 0.31 -0.51 4.01 3.82 2d9kA5 GLY 66 HA3 -0.03 0.08 0.42 -0.51 4.01 3.96 2d9kA5 ARG 67 H -0.04 0.60 -0.85 -0.55 8.46 7.62 2d9kA5 ARG 67 HA -0.02 -0.02 0.41 -0.75 4.34 3.96 2d9kA5 ARG 67 HB2 -0.02 0.06 0.12 -0.04 1.90 2.02 2d9kA5 ARG 67 HB3 -0.02 0.07 0.15 -0.04 1.80 1.96 2d9kA5 ARG 67 HG2 -0.01 -0.07 -0.17 -0.04 1.67 1.39 2d9kA5 ARG 67 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.62 2d9kA5 ARG 67 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 2d9kA5 ARG 67 HD3 -0.01 -0.10 -0.00 -0.04 3.22 3.07 2d9kA5 GLU 68 H -0.01 0.43 -0.04 -0.55 8.60 8.43 2d9kA5 GLU 68 HA -0.00 0.06 0.53 -0.75 4.29 4.12 2d9kA5 GLU 68 HB2 0.01 -0.09 0.06 -0.04 2.09 2.02 2d9kA5 GLU 68 HB3 0.00 -0.01 0.07 -0.04 1.99 2.02 2d9kA5 GLU 68 HG2 0.02 -0.08 -0.12 -0.04 2.34 2.13 2d9kA5 GLU 68 HG3 0.00 0.09 -0.05 -0.04 2.34 2.35 2d9kA5 GLY 69 H 0.00 0.00 0.13 -0.55 8.43 8.02 2d9kA5 GLY 69 HA2 0.00 -0.04 0.33 -0.51 4.01 3.79 2d9kA5 GLY 69 HA3 0.00 0.08 0.44 -0.51 4.01 4.02 2d9kA5 SER 70 H 0.00 0.19 0.19 -0.55 8.46 8.30 2d9kA5 SER 70 HA -0.00 0.20 0.62 -0.75 4.49 4.55 2d9kA5 SER 70 HB2 0.00 -0.10 -0.10 -0.04 3.95 3.71 2d9kA5 SER 70 HB3 -0.00 0.03 -0.06 -0.04 3.93 3.85 2d9kA5 GLY 71 H -0.00 0.18 0.16 -0.55 8.43 8.22 2d9kA5 GLY 71 HA2 0.00 0.20 1.01 -0.51 4.01 4.72 2d9kA5 GLY 71 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 2d9kA5 PRO 72 HA -0.00 0.01 0.42 -0.51 4.44 4.36 2d9kA5 PRO 72 HB2 0.00 0.08 0.07 -0.04 2.28 2.38 2d9kA5 PRO 72 HB3 0.00 -0.02 0.12 -0.04 2.02 2.07 2d9kA5 PRO 72 HG2 0.00 0.11 0.04 -0.04 2.03 2.14 2d9kA5 PRO 72 HG3 0.00 0.01 0.09 -0.04 2.03 2.08 2d9kA5 PRO 72 HD2 0.00 0.11 0.25 -0.04 3.68 4.00 2d9kA5 PRO 72 HD3 0.00 0.15 0.21 -0.04 3.65 3.97 2d9kA5 SER 73 H -0.00 0.03 0.13 -0.55 8.46 8.07 2d9kA5 SER 73 HA -0.00 0.11 0.39 -0.75 4.49 4.23 2d9kA5 SER 73 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 2d9kA5 SER 73 HB3 -0.00 -0.14 0.11 -0.04 3.93 3.86 2d9kA5 SER 74 H -0.00 0.06 0.15 -0.55 8.46 8.13 2d9kA5 SER 74 HA -0.00 0.21 0.58 -0.75 4.49 4.53 2d9kA5 SER 74 HB2 -0.00 -0.06 0.14 -0.04 3.95 3.99 2d9kA5 SER 74 HB3 -0.00 0.01 0.01 -0.04 3.93 3.91 2d9kA5 GLY 75 H -0.00 0.03 -0.02 -0.55 8.43 7.89 2d9kA5 GLY 75 HA2 -0.00 0.02 0.14 -0.51 4.01 3.66 2d9kA5 GLY 75 HA3 -0.00 0.23 0.38 -0.51 4.01 4.11