============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 34 0.840 -1.522 -7.352 11.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pk7B1 THR 3 HA 0.00 -0.09 0.21 -0.75 4.39 3.76 2pk7B1 LYS 4 H 0.00 0.11 0.11 -0.55 8.42 8.09 2pk7B1 LYS 4 HA 0.00 0.25 0.96 -0.75 4.32 4.78 2pk7B1 LYS 4 HB2 0.00 -0.12 0.04 -0.04 1.87 1.75 2pk7B1 LYS 4 HB3 0.00 0.10 0.04 -0.04 1.79 1.89 2pk7B1 LYS 4 HG2 0.00 0.05 0.03 -0.04 1.46 1.50 2pk7B1 LYS 4 HG3 0.00 -0.07 0.04 -0.04 1.46 1.39 2pk7B1 LYS 4 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 2pk7B1 LYS 4 HD3 0.00 0.05 -0.01 -0.04 1.68 1.68 2pk7B1 LYS 4 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.95 2pk7B1 LYS 4 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2pk7B1 LEU 5 H 0.00 0.19 0.15 -0.55 8.37 8.16 2pk7B1 LEU 5 HA -0.00 0.11 0.35 -0.75 4.35 4.06 2pk7B1 LEU 5 HB2 -0.00 0.06 0.15 -0.04 1.64 1.80 2pk7B1 LEU 5 HB3 0.00 -0.04 0.14 -0.04 1.64 1.69 2pk7B1 LEU 5 HG -0.00 -0.01 -0.20 -0.04 1.64 1.39 2pk7B1 LEU 5 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 2pk7B1 LEU 5 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.85 2pk7B1 LEU 6 H 0.00 0.08 -0.11 -0.55 8.37 7.80 2pk7B1 LEU 6 HA 0.01 0.05 0.29 -0.75 4.35 3.94 2pk7B1 LEU 6 HB2 0.01 -0.07 0.07 -0.04 1.64 1.61 2pk7B1 LEU 6 HB3 0.01 0.09 -0.04 -0.04 1.64 1.66 2pk7B1 LEU 6 HG 0.01 -0.02 -0.00 -0.04 1.64 1.58 2pk7B1 LEU 6 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 2pk7B1 LEU 6 HD23 0.02 0.05 -0.10 -0.04 0.89 0.82 2pk7B1 ASP 7 H 0.00 0.31 -0.58 -0.55 8.40 7.58 2pk7B1 ASP 7 HA 0.00 0.11 0.62 -0.75 4.63 4.61 2pk7B1 ASP 7 HB2 0.00 0.11 0.09 -0.04 2.71 2.86 2pk7B1 ASP 7 HB3 0.00 0.00 0.10 -0.04 2.70 2.76 2pk7B1 ILE 8 H -0.00 0.48 0.05 -0.55 8.25 8.22 2pk7B1 ILE 8 HA -0.00 0.24 1.06 -0.75 4.18 4.73 2pk7B1 ILE 8 HB -0.01 -0.04 0.06 -0.04 1.89 1.87 2pk7B1 ILE 8 HG12 -0.00 0.12 0.15 -0.04 1.49 1.71 2pk7B1 ILE 8 HG13 -0.01 0.00 -0.12 -0.04 1.21 1.04 2pk7B1 ILE 8 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.75 2pk7B1 ILE 8 HD13 -0.00 -0.03 -0.06 -0.04 0.88 0.74 2pk7B1 LEU 9 H -0.00 0.17 -0.01 -0.55 8.37 7.98 2pk7B1 LEU 9 HA -0.02 0.05 0.50 -0.75 4.35 4.13 2pk7B1 LEU 9 HB2 -0.00 -0.00 -0.03 -0.04 1.64 1.55 2pk7B1 LEU 9 HB3 -0.02 0.01 0.01 -0.04 1.64 1.59 2pk7B1 LEU 9 HG -0.01 0.08 -0.08 -0.04 1.64 1.60 2pk7B1 LEU 9 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 2pk7B1 LEU 9 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.77 2pk7B1 ALA 10 H -0.03 0.24 0.13 -0.55 8.40 8.19 2pk7B1 ALA 10 HA 0.00 0.19 0.45 -0.75 4.34 4.22 2pk7B1 ALA 10 HB3 -0.01 0.03 -0.22 -0.04 1.41 1.17 2pk7B1 CYS 11 H 0.02 0.65 -0.02 -0.55 8.50 8.61 2pk7B1 CYS 11 HA 0.00 0.15 0.38 -0.75 4.58 4.36 2pk7B1 CYS 11 HB2 0.11 0.19 0.02 -0.04 2.97 3.26 2pk7B1 CYS 11 HB3 0.06 -0.35 0.13 -0.04 2.97 2.77 2pk7B1 PRO 12 HA -0.05 0.15 0.43 -0.51 4.44 4.46 2pk7B1 PRO 12 HB2 -0.06 -0.01 0.00 -0.04 2.28 2.17 2pk7B1 PRO 12 HB3 -0.15 0.08 0.10 -0.04 2.02 2.02 2pk7B1 PRO 12 HG2 -0.11 -0.09 0.05 -0.04 2.03 1.84 2pk7B1 PRO 12 HG3 -0.66 0.16 -0.02 -0.04 2.03 1.48 2pk7B1 PRO 12 HD2 -0.40 0.02 0.19 -0.04 3.68 3.44 2pk7B1 PRO 12 HD3 -0.36 0.30 0.16 -0.04 3.65 3.70 2pk7B1 ILE 13 H 0.10 0.01 -0.19 -0.55 8.25 7.63 2pk7B1 ILE 13 HA 0.04 0.19 0.61 -0.75 4.18 4.27 2pk7B1 ILE 13 HB 0.12 -0.10 0.06 -0.04 1.89 1.93 2pk7B1 ILE 13 HG12 0.17 -0.06 -0.01 -0.04 1.49 1.55 2pk7B1 ILE 13 HG13 0.09 0.06 -0.00 -0.04 1.21 1.32 2pk7B1 ILE 13 HG23 0.04 0.03 -0.17 -0.04 0.93 0.79 2pk7B1 ILE 13 HD13 0.05 0.01 -0.06 -0.04 0.88 0.84 2pk7B1 CYS 14 H 0.06 -0.08 -0.09 -0.55 8.50 7.85 2pk7B1 CYS 14 HA 0.02 0.33 0.92 -0.75 4.58 5.10 2pk7B1 CYS 14 HB2 0.02 0.09 0.06 -0.04 2.97 3.10 2pk7B1 CYS 14 HB3 0.03 0.06 -0.13 -0.04 2.97 2.88 2pk7B1 LYS 15 H 0.02 0.34 -0.16 -0.55 8.42 8.06 2pk7B1 LYS 15 HA 0.00 0.17 0.24 -0.75 4.32 3.99 2pk7B1 LYS 15 HB2 0.01 0.18 0.13 -0.04 1.87 2.15 2pk7B1 LYS 15 HB3 0.00 -0.04 0.13 -0.04 1.79 1.84 2pk7B1 LYS 15 HG2 0.01 -0.03 -0.61 -0.04 1.46 0.79 2pk7B1 LYS 15 HG3 0.00 -0.04 -0.14 -0.04 1.46 1.25 2pk7B1 LYS 15 HD2 -0.00 0.21 -0.10 -0.04 1.69 1.76 2pk7B1 LYS 15 HD3 -0.00 0.03 -0.14 -0.04 1.68 1.53 2pk7B1 LYS 15 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.89 2pk7B1 LYS 15 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.87 2pk7B1 GLY 16 H 0.03 -0.17 -0.42 -0.55 8.43 7.32 2pk7B1 GLY 16 HA2 0.02 0.23 0.60 -0.51 4.01 4.34 2pk7B1 GLY 16 HA3 0.02 -0.06 0.27 -0.51 4.01 3.73 2pk7B1 PRO 17 HA 0.02 0.21 0.47 -0.51 4.44 4.62 2pk7B1 PRO 17 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 2pk7B1 PRO 17 HB3 0.01 0.09 0.15 -0.04 2.02 2.23 2pk7B1 PRO 17 HG2 0.02 -0.08 0.08 -0.04 2.03 2.00 2pk7B1 PRO 17 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2pk7B1 PRO 17 HD2 0.02 0.00 0.25 -0.04 3.68 3.91 2pk7B1 PRO 17 HD3 0.01 0.22 0.22 -0.04 3.65 4.05 2pk7B1 LEU 18 H 0.02 0.33 0.19 -0.55 8.37 8.37 2pk7B1 LEU 18 HA 0.05 0.35 0.93 -0.75 4.35 4.93 2pk7B1 LEU 18 HB2 0.03 0.03 -0.07 -0.04 1.64 1.60 2pk7B1 LEU 18 HB3 0.07 -0.07 -0.14 -0.04 1.64 1.45 2pk7B1 LEU 18 HG 0.05 0.03 -0.47 -0.04 1.64 1.21 2pk7B1 LEU 18 HD13 0.01 0.01 -0.34 -0.04 0.93 0.57 2pk7B1 LEU 18 HD23 0.19 0.00 -0.31 -0.04 0.89 0.74 2pk7B1 LYS 19 H 0.03 0.42 0.31 -0.55 8.42 8.63 2pk7B1 LYS 19 HA 0.02 0.20 0.94 -0.75 4.32 4.72 2pk7B1 LYS 19 HB2 0.01 -0.04 0.04 -0.04 1.87 1.83 2pk7B1 LYS 19 HB3 0.01 0.07 -0.06 -0.04 1.79 1.76 2pk7B1 LYS 19 HG2 0.01 0.05 0.00 -0.04 1.46 1.48 2pk7B1 LYS 19 HG3 0.01 -0.00 -0.26 -0.04 1.46 1.17 2pk7B1 LYS 19 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 2pk7B1 LYS 19 HD3 0.01 0.01 -0.04 -0.04 1.68 1.61 2pk7B1 LYS 19 HE2 0.01 -0.05 -0.06 -0.04 2.99 2.84 2pk7B1 LYS 19 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2pk7B1 LEU 20 H 0.01 0.17 0.14 -0.55 8.37 8.15 2pk7B1 LEU 20 HA 0.02 0.16 0.72 -0.75 4.35 4.50 2pk7B1 LEU 20 HB2 0.01 -0.03 0.11 -0.04 1.64 1.69 2pk7B1 LEU 20 HB3 0.01 -0.02 0.19 -0.04 1.64 1.78 2pk7B1 LEU 20 HG 0.01 0.12 -0.06 -0.04 1.64 1.67 2pk7B1 LEU 20 HD13 0.01 0.04 -0.01 -0.04 0.93 0.93 2pk7B1 LEU 20 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2pk7B1 SER 21 H 0.01 0.60 0.30 -0.55 8.46 8.84 2pk7B1 SER 21 HA 0.00 0.07 0.34 -0.75 4.49 4.15 2pk7B1 SER 21 HB2 -0.00 -0.00 0.10 -0.04 3.95 4.00 2pk7B1 SER 21 HB3 0.00 0.11 0.05 -0.04 3.93 4.05 2pk7B1 ALA 22 H 0.00 0.14 0.17 -0.55 8.40 8.16 2pk7B1 ALA 22 HA 0.00 0.18 0.42 -0.75 4.34 4.19 2pk7B1 ALA 22 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2pk7B1 ASP 23 H 0.00 0.01 -0.17 -0.55 8.40 7.69 2pk7B1 ASP 23 HA 0.00 0.22 0.65 -0.75 4.63 4.76 2pk7B1 ASP 23 HB2 0.00 0.07 0.11 -0.04 2.71 2.86 2pk7B1 ASP 23 HB3 0.00 0.00 0.04 -0.04 2.70 2.71 2pk7B1 LYS 24 H 0.00 0.25 -0.78 -0.55 8.42 7.34 2pk7B1 LYS 24 HA 0.01 0.07 0.23 -0.75 4.32 3.87 2pk7B1 LYS 24 HB2 0.01 -0.04 0.16 -0.04 1.87 1.96 2pk7B1 LYS 24 HB3 0.01 0.06 -0.05 -0.04 1.79 1.77 2pk7B1 LYS 24 HG2 0.00 -0.04 -0.14 -0.04 1.46 1.24 2pk7B1 LYS 24 HG3 0.00 0.18 -0.90 -0.04 1.46 0.70 2pk7B1 LYS 24 HD2 0.01 -0.00 0.00 -0.04 1.69 1.65 2pk7B1 LYS 24 HD3 0.00 -0.07 0.02 -0.04 1.68 1.60 2pk7B1 LYS 24 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 2pk7B1 LYS 24 HE3 0.00 0.09 0.01 -0.04 2.99 3.05 2pk7B1 THR 25 H 0.01 -0.10 -0.25 -0.55 8.28 7.39 2pk7B1 THR 25 HA 0.01 0.28 0.93 -0.75 4.39 4.86 2pk7B1 THR 25 HB 0.01 0.03 0.13 -0.04 4.32 4.45 2pk7B1 THR 25 HG23 0.00 0.05 -0.09 -0.04 1.22 1.14 2pk7B1 GLU 26 H 0.01 -0.06 0.06 -0.55 8.60 8.06 2pk7B1 GLU 26 HA 0.04 0.37 0.96 -0.75 4.29 4.90 2pk7B1 GLU 26 HB2 0.00 -0.16 -0.14 -0.04 2.09 1.75 2pk7B1 GLU 26 HB3 0.01 0.10 -0.22 -0.04 1.99 1.83 2pk7B1 GLU 26 HG2 0.01 0.14 -0.29 -0.04 2.34 2.15 2pk7B1 GLU 26 HG3 0.01 -0.20 -0.56 -0.04 2.34 1.54 2pk7B1 LEU 27 H 0.08 0.75 0.22 -0.55 8.37 8.87 2pk7B1 LEU 27 HA 0.05 0.19 0.83 -0.75 4.35 4.67 2pk7B1 LEU 27 HB2 0.20 -0.02 0.12 -0.04 1.64 1.89 2pk7B1 LEU 27 HB3 0.10 0.01 -0.07 -0.04 1.64 1.64 2pk7B1 LEU 27 HG 0.06 0.02 -0.23 -0.04 1.64 1.45 2pk7B1 LEU 27 HD13 0.03 0.01 -0.12 -0.04 0.93 0.80 2pk7B1 LEU 27 HD23 0.03 0.02 -0.19 -0.04 0.89 0.71 2pk7B1 ILE 28 H 0.03 0.81 0.30 -0.55 8.25 8.84 2pk7B1 ILE 28 HA -0.02 0.16 0.83 -0.75 4.18 4.40 2pk7B1 ILE 28 HB 0.01 -0.05 0.09 -0.04 1.89 1.90 2pk7B1 ILE 28 HG12 0.01 0.05 -0.07 -0.04 1.49 1.43 2pk7B1 ILE 28 HG13 -0.00 -0.01 -0.07 -0.04 1.21 1.08 2pk7B1 ILE 28 HG23 -0.02 -0.00 -0.20 -0.04 0.93 0.67 2pk7B1 ILE 28 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 2pk7B1 SER 29 H -0.06 1.00 0.36 -0.55 8.46 9.22 2pk7B1 SER 29 HA 0.05 0.34 0.98 -0.75 4.49 5.11 2pk7B1 SER 29 HB2 0.22 0.08 -0.03 -0.04 3.95 4.18 2pk7B1 SER 29 HB3 -0.01 0.01 0.19 -0.04 3.93 4.07 2pk7B1 LYS 30 H 0.01 0.31 0.04 -0.55 8.42 8.23 2pk7B1 LYS 30 HA -0.01 0.10 0.55 -0.75 4.32 4.21 2pk7B1 LYS 30 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 2pk7B1 LYS 30 HB3 -0.00 0.09 0.02 -0.04 1.79 1.87 2pk7B1 LYS 30 HG2 -0.01 -0.05 -0.03 -0.04 1.46 1.33 2pk7B1 LYS 30 HG3 0.00 -0.01 0.00 -0.04 1.46 1.41 2pk7B1 LYS 30 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.61 2pk7B1 LYS 30 HD3 -0.00 0.09 0.06 -0.04 1.68 1.78 2pk7B1 LYS 30 HE2 -0.01 -0.06 0.03 -0.04 2.99 2.91 2pk7B1 LYS 30 HE3 -0.00 -0.12 0.01 -0.04 2.99 2.84 2pk7B1 GLY 31 H 0.02 0.13 -0.04 -0.55 8.43 8.00 2pk7B1 GLY 31 HA2 0.01 0.10 0.30 -0.51 4.01 3.91 2pk7B1 GLY 31 HA3 0.02 0.01 0.27 -0.51 4.01 3.80 2pk7B1 ALA 32 H 0.01 0.05 -0.82 -0.55 8.40 7.10 2pk7B1 ALA 32 HA 0.01 0.27 0.91 -0.75 4.34 4.77 2pk7B1 ALA 32 HB3 0.03 -0.03 -0.02 -0.04 1.41 1.34 2pk7B1 GLY 33 H -0.02 0.32 0.07 -0.55 8.43 8.26 2pk7B1 GLY 33 HA2 -0.03 -0.01 0.39 -0.51 4.01 3.85 2pk7B1 GLY 33 HA3 -0.03 0.06 0.50 -0.51 4.01 4.04 2pk7B1 LEU 34 H -0.08 0.41 0.04 -0.55 8.37 8.19 2pk7B1 LEU 34 HA -0.15 0.33 1.05 -0.75 4.35 4.83 2pk7B1 LEU 34 HB2 -0.27 -0.13 -0.07 -0.04 1.64 1.12 2pk7B1 LEU 34 HB3 -0.48 -0.00 -0.07 -0.04 1.64 1.05 2pk7B1 LEU 34 HG -0.07 0.23 -0.40 -0.04 1.64 1.36 2pk7B1 LEU 34 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.76 2pk7B1 LEU 34 HD23 -0.09 0.05 -0.12 -0.04 0.89 0.69 2pk7B1 ALA 35 H -0.25 0.49 0.22 -0.55 8.40 8.32 2pk7B1 ALA 35 HA -0.17 0.19 0.96 -0.75 4.34 4.56 2pk7B1 ALA 35 HB3 -0.07 -0.02 -0.05 -0.04 1.41 1.22 2pk7B1 TYR 36 H -0.10 0.53 0.23 -0.55 8.29 8.40 2pk7B1 TYR 36 HA 0.00 0.21 0.71 -0.75 4.56 4.73 2pk7B1 TYR 36 HB2 0.00 -0.14 0.09 -0.04 3.06 2.98 2pk7B1 TYR 36 HB3 0.00 0.32 -0.01 -0.04 2.98 3.25 2pk7B1 TYR 36 HD2 0.00 0.18 -0.07 -0.04 7.15 7.22 2pk7B1 TYR 36 HE2 0.00 -0.08 -0.18 -0.04 6.85 6.55 2pk7B1 PRO 37 HA 0.04 0.10 0.63 -0.51 4.44 4.69 2pk7B1 PRO 37 HB2 0.03 -0.00 -0.03 -0.04 2.28 2.24 2pk7B1 PRO 37 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 2pk7B1 PRO 37 HG2 0.05 -0.06 0.09 -0.04 2.03 2.07 2pk7B1 PRO 37 HG3 0.04 0.18 0.05 -0.04 2.03 2.26 2pk7B1 PRO 37 HD2 0.16 0.37 0.25 -0.04 3.68 4.42 2pk7B1 PRO 37 HD3 0.05 0.22 0.20 -0.04 3.65 4.08 2pk7B1 ILE 38 H 0.03 0.66 0.35 -0.55 8.25 8.74 2pk7B1 ILE 38 HA 0.03 0.20 0.87 -0.75 4.18 4.52 2pk7B1 ILE 38 HB 0.02 0.07 0.10 -0.04 1.89 2.04 2pk7B1 ILE 38 HG12 0.03 -0.02 -0.22 -0.04 1.49 1.23 2pk7B1 ILE 38 HG13 0.04 -0.01 -0.36 -0.04 1.21 0.83 2pk7B1 ILE 38 HG23 0.01 -0.03 -0.28 -0.04 0.93 0.59 2pk7B1 ILE 38 HD13 0.02 -0.02 -0.33 -0.04 0.88 0.51 2pk7B1 ARG 39 H 0.02 0.62 0.20 -0.55 8.46 8.74 2pk7B1 ARG 39 HA 0.01 0.14 0.90 -0.75 4.34 4.64 2pk7B1 ARG 39 HB2 0.02 0.04 -0.07 -0.04 1.90 1.85 2pk7B1 ARG 39 HB3 0.01 0.02 -0.08 -0.04 1.80 1.70 2pk7B1 ARG 39 HG2 0.01 -0.05 0.10 -0.04 1.67 1.68 2pk7B1 ARG 39 HG3 0.01 0.06 -0.08 -0.04 1.67 1.62 2pk7B1 ARG 39 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.15 2pk7B1 ARG 39 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 2pk7B1 ASP 40 H 0.01 0.18 0.14 -0.55 8.40 8.18 2pk7B1 ASP 40 HA 0.00 0.03 0.32 -0.75 4.63 4.24 2pk7B1 ASP 40 HB2 0.00 0.16 -0.02 -0.04 2.71 2.82 2pk7B1 ASP 40 HB3 0.00 0.01 0.17 -0.04 2.70 2.84 2pk7B1 GLY 41 H 0.01 0.01 -0.49 -0.55 8.43 7.41 2pk7B1 GLY 41 HA2 0.01 -0.01 0.14 -0.51 4.01 3.64 2pk7B1 GLY 41 HA3 0.00 0.07 0.35 -0.51 4.01 3.92 2pk7B1 ILE 42 H 0.01 0.41 -0.26 -0.55 8.25 7.85 2pk7B1 ILE 42 HA 0.00 0.21 0.91 -0.75 4.18 4.55 2pk7B1 ILE 42 HB 0.00 -0.00 -0.02 -0.04 1.89 1.83 2pk7B1 ILE 42 HG12 0.00 0.15 -0.30 -0.04 1.49 1.31 2pk7B1 ILE 42 HG13 -0.00 -0.06 -0.08 -0.04 1.21 1.03 2pk7B1 ILE 42 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.75 2pk7B1 ILE 42 HD13 -0.00 0.07 -0.18 -0.04 0.88 0.73 2pk7B1 PRO 43 HA 0.02 0.12 0.65 -0.51 4.44 4.72 2pk7B1 PRO 43 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.23 2pk7B1 PRO 43 HB3 0.01 -0.02 -0.01 -0.04 2.02 1.96 2pk7B1 PRO 43 HG2 -0.03 0.03 0.16 -0.04 2.03 2.16 2pk7B1 PRO 43 HG3 -0.01 0.01 0.05 -0.04 2.03 2.03 2pk7B1 PRO 43 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 2pk7B1 PRO 43 HD3 -0.00 0.12 0.07 -0.04 3.65 3.80 2pk7B1 VAL 44 H 0.04 0.86 0.33 -0.55 8.24 8.92 2pk7B1 VAL 44 HA 0.00 0.10 0.32 -0.75 4.13 3.80 2pk7B1 VAL 44 HB 0.06 0.08 0.16 -0.04 2.12 2.38 2pk7B1 VAL 44 HG13 0.04 -0.00 -0.11 -0.04 0.97 0.86 2pk7B1 VAL 44 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.90 2pk7B1 LEU 46 HA 0.03 -0.06 0.35 -0.75 4.35 3.92 2pk7B1 LEU 46 HB2 0.05 -0.00 -0.10 -0.04 1.64 1.55 2pk7B1 LEU 46 HB3 0.04 -0.10 0.00 -0.04 1.64 1.54 2pk7B1 LEU 46 HG 0.00 0.01 0.05 -0.04 1.64 1.67 2pk7B1 LEU 46 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2pk7B1 LEU 46 HD23 -0.01 0.01 0.08 -0.04 0.89 0.93 2pk7B1 GLU 47 H 0.09 0.16 0.14 -0.55 8.60 8.44 2pk7B1 GLU 47 HA 0.14 0.07 0.41 -0.75 4.29 4.15 2pk7B1 GLU 47 HB2 0.08 -0.01 0.13 -0.04 2.09 2.26 2pk7B1 GLU 47 HB3 0.05 -0.00 0.07 -0.04 1.99 2.06 2pk7B1 GLU 47 HG2 0.03 0.05 -0.06 -0.04 2.34 2.32 2pk7B1 GLU 47 HG3 0.05 -0.00 0.04 -0.04 2.34 2.38 2pk7B1 SER 48 H 0.05 0.01 -0.25 -0.55 8.46 7.72 2pk7B1 SER 48 HA 0.02 0.08 0.33 -0.75 4.49 4.17 2pk7B1 SER 48 HB2 0.02 0.04 -0.01 -0.04 3.95 3.96 2pk7B1 SER 48 HB3 0.02 -0.02 0.06 -0.04 3.93 3.95 2pk7B1 GLU 49 H 0.07 0.33 -0.45 -0.55 8.60 8.00 2pk7B1 GLU 49 HA 0.03 0.14 0.88 -0.75 4.29 4.59 2pk7B1 GLU 49 HB2 0.08 0.21 -0.06 -0.04 2.09 2.27 2pk7B1 GLU 49 HB3 0.04 -0.06 0.07 -0.04 1.99 1.99 2pk7B1 GLU 49 HG2 0.04 -0.13 -0.17 -0.04 2.34 2.04 2pk7B1 GLU 49 HG3 0.03 -0.02 -0.08 -0.04 2.34 2.23 2pk7B1 ALA 50 H 0.06 0.26 -0.00 -0.55 8.40 8.17 2pk7B1 ALA 50 HA -0.04 0.13 0.52 -0.75 4.34 4.20 2pk7B1 ALA 50 HB3 -0.17 -0.04 0.00 -0.04 1.41 1.16 2pk7B1 ARG 51 H -0.11 0.46 0.35 -0.55 8.46 8.60 2pk7B1 ARG 51 HA -0.04 0.15 0.82 -0.75 4.34 4.52 2pk7B1 ARG 51 HB2 -0.03 0.06 0.07 -0.04 1.90 1.96 2pk7B1 ARG 51 HB3 -0.05 -0.06 0.14 -0.04 1.80 1.78 2pk7B1 ARG 51 HG2 -0.04 0.10 -0.31 -0.04 1.67 1.38 2pk7B1 ARG 51 HG3 -0.03 0.00 0.03 -0.04 1.67 1.64 2pk7B1 ARG 51 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 2pk7B1 ARG 51 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 2pk7B1 THR 52 H -0.04 0.14 0.14 -0.55 8.28 7.97 2pk7B1 THR 52 HA -0.06 0.22 0.66 -0.75 4.39 4.45 2pk7B1 THR 52 HB -0.02 -0.09 0.11 -0.04 4.32 4.27 2pk7B1 THR 52 HG23 -0.02 0.06 0.00 -0.04 1.22 1.22 2pk7B1 LEU 53 H -0.05 0.56 0.15 -0.55 8.37 8.48 2pk7B1 LEU 53 HA -0.04 -0.06 0.32 -0.75 4.35 3.82 2pk7B1 LEU 53 HB2 -0.03 0.04 -0.01 -0.04 1.64 1.60 2pk7B1 LEU 53 HB3 -0.03 -0.04 -0.12 -0.04 1.64 1.41 2pk7B1 LEU 53 HG -0.07 0.03 -0.55 -0.04 1.64 1.02 2pk7B1 LEU 53 HD13 -0.03 0.00 -0.19 -0.04 0.93 0.67 2pk7B1 LEU 53 HD23 -0.04 -0.01 -0.21 -0.04 0.89 0.58 2pk7B1 THR 54 H -0.02 0.02 0.14 -0.55 8.28 7.87 2pk7B1 THR 54 HA -0.01 0.19 0.43 -0.75 4.39 4.24 2pk7B1 THR 54 HB -0.01 -0.07 0.17 -0.04 4.32 4.36 2pk7B1 THR 54 HG23 -0.01 0.04 0.07 -0.04 1.22 1.28 2pk7B1 THR 55 H -0.01 0.17 0.16 -0.55 8.28 8.05 2pk7B1 THR 55 HA -0.01 0.17 0.39 -0.75 4.39 4.19 2pk7B1 THR 55 HB -0.01 -0.06 0.14 -0.04 4.32 4.35 2pk7B1 THR 55 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.08 2pk7B1 GLU 56 H -0.01 0.07 -0.10 -0.55 8.60 8.01 2pk7B1 GLU 56 HA -0.01 0.10 0.35 -0.75 4.29 3.98 2pk7B1 GLU 57 H -0.01 0.03 -0.51 -0.55 8.60 7.56 2pk7B1 GLU 57 HA -0.01 0.08 0.43 -0.75 4.29 4.04 2pk7B1 GLU 57 HB2 -0.02 0.09 0.01 -0.04 2.09 2.13 2pk7B1 GLU 57 HB3 -0.02 0.02 -0.06 -0.04 1.99 1.89 2pk7B1 GLU 57 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 2pk7B1 GLU 57 HG3 -0.01 -0.07 -0.03 -0.04 2.34 2.18 2pk7B1 ARG 58 H -0.01 0.31 -0.26 -0.55 8.46 7.95 2pk7B1 ARG 58 HA -0.01 0.02 0.52 -0.75 4.34 4.12 2pk7B1 ARG 58 HB2 -0.01 0.07 0.08 -0.04 1.90 1.99 2pk7B1 ARG 58 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.72 2pk7B1 ARG 58 HG2 -0.02 -0.07 -0.01 -0.04 1.67 1.54 2pk7B1 ARG 58 HG3 -0.02 0.07 -0.14 -0.04 1.67 1.55 2pk7B1 ARG 58 HD2 -0.01 -0.08 -0.14 -0.04 3.22 2.95 2pk7B1 ARG 58 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.09 2pk7B1 LEU 59 H -0.01 0.22 -0.21 -0.55 8.37 7.83 2pk7B1 LEU 59 HA -0.00 0.00 0.38 -0.75 4.35 3.98 2pk7B1 LEU 59 HB2 -0.00 0.10 -0.06 -0.04 1.64 1.63 2pk7B1 LEU 59 HB3 -0.00 -0.02 0.02 -0.04 1.64 1.59 2pk7B1 LEU 59 HG -0.00 0.24 0.01 -0.04 1.64 1.85 2pk7B1 LEU 59 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.78 2pk7B1 LEU 59 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 2pk7B1 ASP 60 H -0.00 0.12 0.12 -0.55 8.40 8.09 2pk7B1 ASP 60 HA -0.00 0.19 0.80 -0.75 4.63 4.87 2pk7B1 LYS 61 H -0.00 0.22 0.09 -0.55 8.42 8.18 2pk7B1 LYS 61 HA -0.00 0.09 0.32 -0.75 4.32 3.97 2pk7B1 LEU 62 H -0.00 -0.02 -0.53 -0.55 8.37 7.28 2pk7B1 LEU 62 HA -0.00 0.16 0.32 -0.75 4.35 4.08