============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 15 0.840 2.541 -1.577 11.430 -99.200 -91.000 TYR 18 0.840 2.043 -2.800 1.657 -99.200 -91.000 PHE 58 1.000 -3.738 -3.382 -7.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6aA11 SER 1 HA 0.01 0.01 0.14 -0.75 4.49 3.89 2k6aA11 SER 1 HB2 0.01 -0.18 0.16 -0.04 3.95 3.90 2k6aA11 SER 1 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 2k6aA11 ALA 2 H 0.01 0.11 0.06 -0.55 8.40 8.03 2k6aA11 ALA 2 HA 0.01 0.30 0.98 -0.75 4.34 4.87 2k6aA11 ALA 2 HB3 0.01 -0.03 0.03 -0.04 1.41 1.37 2k6aA11 THR 3 H 0.01 0.53 0.33 -0.55 8.28 8.61 2k6aA11 THR 3 HA 0.00 0.12 0.58 -0.75 4.39 4.34 2k6aA11 THR 3 HB 0.00 -0.01 0.01 -0.04 4.32 4.29 2k6aA11 THR 3 HG23 0.00 -0.00 0.05 -0.04 1.22 1.23 2k6aA11 THR 4 H 0.01 0.17 -0.03 -0.55 8.28 7.88 2k6aA11 THR 4 HA 0.01 -0.22 0.42 -0.75 4.39 3.84 2k6aA11 THR 4 HB 0.00 0.26 0.29 -0.04 4.32 4.83 2k6aA11 THR 4 HG23 0.00 -0.03 -0.14 -0.04 1.22 1.01 2k6aA11 ILE 5 H 0.01 -0.01 0.09 -0.55 8.25 7.79 2k6aA11 ILE 5 HA 0.00 0.23 0.95 -0.75 4.18 4.61 2k6aA11 ILE 5 HB 0.01 0.01 -0.16 -0.04 1.89 1.71 2k6aA11 ILE 5 HG12 0.00 0.08 -0.34 -0.04 1.49 1.19 2k6aA11 ILE 5 HG13 -0.00 0.09 -0.12 -0.04 1.21 1.14 2k6aA11 ILE 5 HG23 0.01 0.01 -0.19 -0.04 0.93 0.71 2k6aA11 ILE 5 HD13 -0.00 0.02 -0.14 -0.04 0.88 0.72 2k6aA11 GLY 6 H -0.00 0.24 -0.00 -0.55 8.43 8.12 2k6aA11 GLY 6 HA2 -0.00 0.16 0.85 -0.51 4.01 4.51 2k6aA11 GLY 6 HA3 -0.00 0.13 0.35 -0.51 4.01 3.97 2k6aA11 PRO 7 HA -0.01 0.13 0.39 -0.51 4.44 4.45 2k6aA11 PRO 7 HB2 -0.00 0.08 0.13 -0.04 2.28 2.44 2k6aA11 PRO 7 HB3 -0.00 0.04 0.09 -0.04 2.02 2.10 2k6aA11 PRO 7 HG2 -0.00 0.08 -0.04 -0.04 2.03 2.02 2k6aA11 PRO 7 HG3 -0.00 0.07 0.05 -0.04 2.03 2.10 2k6aA11 PRO 7 HD2 -0.00 0.11 0.12 -0.04 3.68 3.87 2k6aA11 PRO 7 HD3 -0.00 0.14 0.17 -0.04 3.65 3.92 2k6aA11 ASN 8 H -0.01 -0.03 -0.69 -0.55 8.53 7.26 2k6aA11 ASN 8 HA -0.01 0.18 0.53 -0.75 4.76 4.71 2k6aA11 ASN 8 HB2 -0.00 0.01 -0.33 -0.04 2.88 2.51 2k6aA11 ASN 8 HB3 -0.00 -0.00 0.05 -0.04 2.79 2.79 2k6aA11 ASN 8 HD21 -0.00 0.11 0.06 -0.04 7.03 7.16 2k6aA11 ASN 8 HD22 -0.00 0.01 0.02 -0.04 7.74 7.74 2k6aA11 THR 9 H -0.01 0.19 -0.12 -0.55 8.28 7.79 2k6aA11 THR 9 HA -0.01 0.23 0.77 -0.75 4.39 4.63 2k6aA11 THR 9 HB -0.01 -0.04 0.06 -0.04 4.32 4.29 2k6aA11 THR 9 HG23 -0.00 0.05 0.03 -0.04 1.22 1.25 2k6aA11 CYS 10 H -0.02 0.12 -0.11 -0.55 8.50 7.94 2k6aA11 CYS 10 HA -0.02 0.22 0.72 -0.75 4.58 4.75 2k6aA11 CYS 10 HB2 -0.03 -0.11 -0.03 -0.04 2.97 2.76 2k6aA11 CYS 10 HB3 -0.05 0.20 -0.00 -0.04 2.97 3.08 2k6aA11 SER 11 H -0.01 0.18 -0.48 -0.55 8.46 7.61 2k6aA11 SER 11 HA -0.01 0.37 0.81 -0.75 4.49 4.91 2k6aA11 SER 11 HB2 -0.01 0.08 0.14 -0.04 3.95 4.13 2k6aA11 SER 11 HB3 -0.01 0.06 0.05 -0.04 3.93 3.99 2k6aA11 ILE 12 H 0.06 0.16 -0.34 -0.55 8.25 7.59 2k6aA11 ILE 12 HA 0.04 0.12 0.46 -0.75 4.18 4.05 2k6aA11 ILE 12 HB 0.32 -0.16 0.08 -0.04 1.89 2.09 2k6aA11 ILE 12 HG12 0.01 -0.05 -0.08 -0.04 1.49 1.33 2k6aA11 ILE 12 HG13 -0.07 0.01 -0.02 -0.04 1.21 1.08 2k6aA11 ILE 12 HG23 0.09 0.01 -0.09 -0.04 0.93 0.90 2k6aA11 ILE 12 HD13 -0.01 0.04 -0.09 -0.04 0.88 0.79 2k6aA11 ASP 13 H 0.17 -0.01 -0.09 -0.55 8.40 7.93 2k6aA11 ASP 13 HA -0.00 0.26 0.66 -0.75 4.63 4.80 2k6aA11 ASP 13 HB2 0.05 0.09 -0.21 -0.04 2.71 2.60 2k6aA11 ASP 13 HB3 -0.12 -0.22 0.16 -0.04 2.70 2.48 2k6aA11 ASP 14 H -0.26 0.15 0.08 -0.55 8.40 7.82 2k6aA11 ASP 14 HA -0.11 0.22 0.63 -0.75 4.63 4.61 2k6aA11 ASP 14 HB2 -0.17 -0.01 0.08 -0.04 2.71 2.57 2k6aA11 ASP 14 HB3 -0.31 -0.01 0.01 -0.04 2.70 2.34 2k6aA11 TYR 15 H -0.19 -0.19 -0.43 -0.55 8.29 6.94 2k6aA11 TYR 15 HA -0.04 0.22 0.49 -0.75 4.56 4.47 2k6aA11 TYR 15 HB2 -0.04 -0.20 -0.01 -0.04 3.06 2.77 2k6aA11 TYR 15 HB3 -0.04 0.02 -0.22 -0.04 2.98 2.71 2k6aA11 TYR 15 HD2 -0.00 -0.09 -0.20 -0.04 7.15 6.81 2k6aA11 TYR 15 HE2 0.00 0.04 -0.09 -0.04 6.85 6.77 2k6aA11 LYS 16 H -0.14 0.48 0.36 -0.55 8.42 8.56 2k6aA11 LYS 16 HA -0.19 0.14 0.50 -0.75 4.32 4.01 2k6aA11 LYS 16 HB2 -1.32 -0.08 -0.06 -0.04 1.87 0.36 2k6aA11 LYS 16 HB3 -0.34 -0.01 0.07 -0.04 1.79 1.47 2k6aA11 LYS 16 HG2 -0.12 0.13 0.14 -0.04 1.46 1.58 2k6aA11 LYS 16 HG3 -0.03 -0.03 0.06 -0.04 1.46 1.41 2k6aA11 LYS 16 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 2k6aA11 LYS 16 HD3 -0.09 -0.02 0.01 -0.04 1.68 1.54 2k6aA11 LYS 16 HE2 -0.06 -0.01 -0.07 -0.04 2.99 2.81 2k6aA11 LYS 16 HE3 -0.08 0.14 -0.19 -0.04 2.99 2.82 2k6aA11 PRO 17 HA -0.11 0.02 0.60 -0.51 4.44 4.44 2k6aA11 PRO 17 HB2 -0.05 0.15 0.19 -0.04 2.28 2.54 2k6aA11 PRO 17 HB3 -0.05 -0.14 0.04 -0.04 2.02 1.83 2k6aA11 PRO 17 HG2 -0.06 0.04 0.10 -0.04 2.03 2.07 2k6aA11 PRO 17 HG3 -0.07 0.04 0.01 -0.04 2.03 1.97 2k6aA11 PRO 17 HD2 -0.18 0.03 0.17 -0.04 3.68 3.66 2k6aA11 PRO 17 HD3 -0.14 0.17 0.24 -0.04 3.65 3.88 2k6aA11 TYR 18 H -0.01 0.32 0.25 -0.55 8.29 8.30 2k6aA11 TYR 18 HA -0.01 0.22 1.03 -0.75 4.56 5.04 2k6aA11 TYR 18 HB2 -0.01 0.35 0.27 -0.04 3.06 3.62 2k6aA11 TYR 18 HB3 -0.03 -0.11 -0.07 -0.04 2.98 2.73 2k6aA11 TYR 18 HD2 -0.00 0.01 -0.15 -0.04 7.15 6.97 2k6aA11 TYR 18 HE2 0.00 -0.03 -0.31 -0.04 6.85 6.47 2k6aA11 CYS 19 H 0.13 0.66 0.26 -0.55 8.50 9.00 2k6aA11 CYS 19 HA 0.05 0.15 0.87 -0.75 4.58 4.89 2k6aA11 CYS 19 HB2 0.06 0.07 0.09 -0.04 2.97 3.15 2k6aA11 CYS 19 HB3 0.04 -0.01 -0.03 -0.04 2.97 2.93 2k6aA11 CYS 20 H 0.03 0.76 0.24 -0.55 8.50 8.98 2k6aA11 CYS 20 HA -0.07 0.09 0.56 -0.75 4.58 4.41 2k6aA11 CYS 20 HB2 0.00 0.12 0.10 -0.04 2.97 3.16 2k6aA11 CYS 20 HB3 -0.02 -0.07 -0.15 -0.04 2.97 2.69 2k6aA11 GLN 21 H -0.04 0.84 0.27 -0.55 8.47 9.00 2k6aA11 GLN 21 HA 0.04 0.13 0.87 -0.75 4.36 4.65 2k6aA11 GLN 21 HB2 0.17 -0.10 0.31 -0.04 2.15 2.48 2k6aA11 GLN 21 HB3 0.10 0.02 0.11 -0.04 2.02 2.21 2k6aA11 GLN 21 HG2 0.13 0.17 0.16 -0.04 2.40 2.82 2k6aA11 GLN 21 HG3 0.32 -0.04 0.04 -0.04 2.39 2.68 2k6aA11 GLN 21 HE21 0.16 0.01 -0.04 -0.04 6.97 7.06 2k6aA11 GLN 21 HE22 0.08 -0.02 -0.09 -0.04 7.69 7.62 2k6aA11 SER 22 H 0.01 0.32 -0.05 -0.55 8.46 8.20 2k6aA11 SER 22 HA 0.00 0.00 0.59 -0.75 4.49 4.33 2k6aA11 SER 22 HB2 0.01 0.04 0.12 -0.04 3.95 4.07 2k6aA11 SER 22 HB3 -0.00 0.03 0.03 -0.04 3.93 3.95 2k6aA11 MET 23 H 0.01 0.57 0.42 -0.55 8.47 8.93 2k6aA11 MET 23 HA 0.02 0.20 0.59 -0.75 4.52 4.58 2k6aA11 MET 23 HB2 0.02 -0.13 0.07 -0.04 2.15 2.07 2k6aA11 MET 23 HB3 0.02 -0.13 0.19 -0.04 2.03 2.07 2k6aA11 MET 23 HG2 0.04 0.04 -0.03 -0.04 2.63 2.64 2k6aA11 MET 23 HG3 0.04 0.21 -0.04 -0.04 2.56 2.72 2k6aA11 MET 23 HE3 0.11 0.02 -0.06 -0.04 2.10 2.12 2k6aA11 SER 24 H 0.01 0.14 0.15 -0.55 8.46 8.22 2k6aA11 SER 24 HA 0.01 0.25 0.63 -0.75 4.49 4.62 2k6aA11 SER 24 HB2 0.01 0.03 0.21 -0.04 3.95 4.15 2k6aA11 SER 24 HB3 0.01 0.08 0.12 -0.04 3.93 4.09 2k6aA11 GLY 25 H 0.01 0.08 -0.66 -0.55 8.43 7.31 2k6aA11 GLY 25 HA2 0.00 0.02 0.25 -0.51 4.01 3.77 2k6aA11 GLY 25 HA3 0.00 0.30 0.85 -0.51 4.01 4.65 2k6aA11 SER 26 H 0.01 -0.05 -0.11 -0.55 8.46 7.77 2k6aA11 SER 26 HA 0.01 0.15 0.35 -0.75 4.49 4.25 2k6aA11 SER 26 HB2 0.02 0.02 0.01 -0.04 3.95 3.96 2k6aA11 SER 26 HB3 0.01 0.09 0.05 -0.04 3.93 4.04 2k6aA11 ALA 27 H 0.02 0.03 -0.15 -0.55 8.40 7.75 2k6aA11 ALA 27 HA 0.01 0.26 0.55 -0.75 4.34 4.41 2k6aA11 ALA 27 HB3 0.03 0.00 -0.03 -0.04 1.41 1.38 2k6aA11 SER 28 H 0.01 0.15 -0.35 -0.55 8.46 7.72 2k6aA11 SER 28 HA -0.00 0.04 0.29 -0.75 4.49 4.07 2k6aA11 SER 28 HB2 -0.01 0.13 0.19 -0.04 3.95 4.21 2k6aA11 SER 28 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 2k6aA11 LEU 29 H -0.03 0.34 0.33 -0.55 8.37 8.47 2k6aA11 LEU 29 HA -0.01 0.19 0.77 -0.75 4.35 4.55 2k6aA11 LEU 29 HB2 -0.06 -0.03 -0.21 -0.04 1.64 1.30 2k6aA11 LEU 29 HB3 -0.02 0.01 -0.08 -0.04 1.64 1.51 2k6aA11 LEU 29 HG -0.03 -0.10 -0.08 -0.04 1.64 1.39 2k6aA11 LEU 29 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.83 2k6aA11 LEU 29 HD23 -0.01 0.02 -0.13 -0.04 0.89 0.73 2k6aA11 GLY 30 H -0.03 0.46 0.12 -0.55 8.43 8.43 2k6aA11 GLY 30 HA2 -0.34 0.11 0.99 -0.51 4.01 4.26 2k6aA11 GLY 30 HA3 -0.36 0.05 0.32 -0.51 4.01 3.51 2k6aA11 CYS 31 H -0.49 0.65 0.28 -0.55 8.50 8.39 2k6aA11 CYS 31 HA -0.23 0.08 0.66 -0.75 4.58 4.35 2k6aA11 CYS 31 HB2 -0.38 0.03 0.07 -0.04 2.97 2.65 2k6aA11 CYS 31 HB3 -0.55 0.04 -0.14 -0.04 2.97 2.27 2k6aA11 VAL 32 H -0.07 0.53 0.24 -0.55 8.24 8.38 2k6aA11 VAL 32 HA -0.04 0.41 0.98 -0.75 4.13 4.73 2k6aA11 VAL 32 HB 0.08 -0.04 -0.00 -0.04 2.12 2.11 2k6aA11 VAL 32 HG13 0.12 0.13 0.12 -0.04 0.97 1.29 2k6aA11 VAL 32 HG23 0.15 -0.04 -0.14 -0.04 0.95 0.88 2k6aA11 VAL 33 H 0.08 0.30 0.19 -0.55 8.24 8.27 2k6aA11 VAL 33 HA 0.26 0.12 0.60 -0.75 4.13 4.35 2k6aA11 VAL 33 HB 0.08 -0.02 0.19 -0.04 2.12 2.32 2k6aA11 VAL 33 HG13 0.06 0.01 -0.07 -0.04 0.97 0.93 2k6aA11 VAL 33 HG23 0.13 0.00 0.10 -0.04 0.95 1.14 2k6aA11 GLY 34 H 0.10 0.67 0.42 -0.55 8.43 9.08 2k6aA11 GLY 34 HA2 0.05 0.04 0.44 -0.51 4.01 4.03 2k6aA11 GLY 34 HA3 0.04 -0.08 0.17 -0.51 4.01 3.63 2k6aA11 VAL 35 H 0.03 0.22 0.21 -0.55 8.24 8.15 2k6aA11 VAL 35 HA 0.01 0.04 0.45 -0.75 4.13 3.88 2k6aA11 VAL 35 HB 0.01 0.02 -0.06 -0.04 2.12 2.04 2k6aA11 VAL 35 HG13 0.01 0.00 0.02 -0.04 0.97 0.97 2k6aA11 VAL 35 HG23 0.03 0.03 0.13 -0.04 0.95 1.10 2k6aA11 ILE 36 H 0.00 0.14 0.17 -0.55 8.25 8.01 2k6aA11 ILE 36 HA 0.00 0.09 0.32 -0.75 4.18 3.84 2k6aA11 ILE 36 HB -0.00 -0.01 0.11 -0.04 1.89 1.95 2k6aA11 ILE 36 HG12 -0.01 0.15 -0.09 -0.04 1.49 1.50 2k6aA11 ILE 36 HG13 -0.01 0.04 0.06 -0.04 1.21 1.27 2k6aA11 ILE 36 HG23 -0.00 -0.01 -0.36 -0.04 0.93 0.52 2k6aA11 ILE 36 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.85 2k6aA11 GLY 37 H 0.00 0.72 0.42 -0.55 8.43 9.03 2k6aA11 GLY 37 HA2 0.00 -0.03 0.37 -0.51 4.01 3.84 2k6aA11 GLY 37 HA3 0.00 0.19 0.72 -0.51 4.01 4.42 2k6aA11 SER 38 H 0.01 0.48 -0.05 -0.55 8.46 8.35 2k6aA11 SER 38 HA 0.01 0.15 0.66 -0.75 4.49 4.56 2k6aA11 SER 38 HB2 0.02 0.03 0.04 -0.04 3.95 4.00 2k6aA11 SER 38 HB3 0.01 -0.04 0.12 -0.04 3.93 3.99 2k6aA11 GLN 39 H 0.01 0.03 -0.17 -0.55 8.47 7.79 2k6aA11 GLN 39 HA 0.01 -0.47 0.42 -0.75 4.36 3.57 2k6aA11 GLN 39 HB2 0.01 0.26 -0.33 -0.04 2.15 2.05 2k6aA11 GLN 39 HB3 0.01 0.00 -0.05 -0.04 2.02 1.94 2k6aA11 GLN 39 HG2 0.01 0.06 -0.06 -0.04 2.40 2.37 2k6aA11 GLN 39 HG3 0.01 -0.15 0.02 -0.04 2.39 2.22 2k6aA11 GLN 39 HE21 0.01 -0.00 -0.08 -0.04 6.97 6.85 2k6aA11 GLN 39 HE22 0.01 0.03 -0.07 -0.04 7.69 7.61 2k6aA11 CYS 40 H 0.01 -0.06 0.14 -0.55 8.50 8.05 2k6aA11 CYS 40 HA 0.02 0.27 0.95 -0.75 4.58 5.06 2k6aA11 CYS 40 HB2 0.02 -0.01 -0.15 -0.04 2.97 2.78 2k6aA11 CYS 40 HB3 0.01 0.02 0.03 -0.04 2.97 2.99 2k6aA11 GLY 41 H 0.02 0.23 0.05 -0.55 8.43 8.19 2k6aA11 GLY 41 HA2 0.01 0.17 0.67 -0.51 4.01 4.36 2k6aA11 GLY 41 HA3 0.02 0.02 0.28 -0.51 4.01 3.82 2k6aA11 ALA 42 H 0.02 -0.09 -0.44 -0.55 8.40 7.35 2k6aA11 ALA 42 HA 0.02 0.26 0.72 -0.75 4.34 4.58 2k6aA11 ALA 42 HB3 0.03 0.00 0.01 -0.04 1.41 1.41 2k6aA11 SER 43 H 0.02 0.34 0.22 -0.55 8.46 8.49 2k6aA11 SER 43 HA 0.01 0.16 0.77 -0.75 4.49 4.68 2k6aA11 SER 43 HB2 0.01 -0.08 0.08 -0.04 3.95 3.92 2k6aA11 SER 43 HB3 0.01 0.05 0.06 -0.04 3.93 4.01 2k6aA11 VAL 44 H 0.01 0.23 0.17 -0.55 8.24 8.10 2k6aA11 VAL 44 HA 0.03 0.24 0.84 -0.75 4.13 4.49 2k6aA11 VAL 44 HB 0.00 0.02 0.10 -0.04 2.12 2.20 2k6aA11 VAL 44 HG13 0.01 0.03 -0.13 -0.04 0.97 0.84 2k6aA11 VAL 44 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 2k6aA11 LYS 45 H 0.07 0.56 0.35 -0.55 8.42 8.85 2k6aA11 LYS 45 HA 0.02 0.13 0.83 -0.75 4.32 4.54 2k6aA11 LYS 45 HB2 0.07 -0.03 0.10 -0.04 1.87 1.96 2k6aA11 LYS 45 HB3 0.05 -0.00 -0.10 -0.04 1.79 1.70 2k6aA11 LYS 45 HG2 0.01 0.02 -0.28 -0.04 1.46 1.17 2k6aA11 LYS 45 HG3 0.00 -0.07 -0.09 -0.04 1.46 1.27 2k6aA11 LYS 45 HD2 0.01 0.16 -0.01 -0.04 1.69 1.80 2k6aA11 LYS 45 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.52 2k6aA11 LYS 45 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.84 2k6aA11 LYS 45 HE3 -0.00 -0.05 -0.07 -0.04 2.99 2.83 2k6aA11 CYS 46 H -0.01 0.18 0.13 -0.55 8.50 8.25 2k6aA11 CYS 46 HA 0.01 0.27 0.71 -0.75 4.58 4.82 2k6aA11 CYS 46 HB2 -0.10 -0.03 0.20 -0.04 2.97 3.00 2k6aA11 CYS 46 HB3 -0.22 -0.04 0.11 -0.04 2.97 2.77 2k6aA11 CYS 47 H 0.18 0.50 0.23 -0.55 8.50 8.86 2k6aA11 CYS 47 HA 0.21 0.18 1.09 -0.75 4.58 5.31 2k6aA11 CYS 47 HB2 0.41 0.04 -0.18 -0.04 2.97 3.20 2k6aA11 CYS 47 HB3 0.15 -0.07 -0.27 -0.04 2.97 2.74 2k6aA11 LYS 48 H 0.21 0.60 0.32 -0.55 8.42 8.99 2k6aA11 LYS 48 HA 0.07 0.27 1.04 -0.75 4.32 4.95 2k6aA11 LYS 48 HB2 -0.17 -0.08 -0.07 -0.04 1.87 1.51 2k6aA11 LYS 48 HB3 0.04 -0.01 0.18 -0.04 1.79 1.96 2k6aA11 LYS 48 HG2 -0.01 0.05 -0.18 -0.04 1.46 1.29 2k6aA11 LYS 48 HG3 -0.13 -0.01 -0.01 -0.04 1.46 1.27 2k6aA11 LYS 48 HD2 -0.10 -0.07 -0.02 -0.04 1.69 1.47 2k6aA11 LYS 48 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2k6aA11 LYS 48 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2k6aA11 LYS 48 HE3 -0.04 -0.06 -0.01 -0.04 2.99 2.84 2k6aA11 ASP 49 H 0.10 0.10 0.20 -0.55 8.40 8.25 2k6aA11 ASP 49 HA 0.03 -0.02 0.30 -0.75 4.63 4.20 2k6aA11 ASP 49 HB2 0.04 -0.04 -0.24 -0.04 2.71 2.43 2k6aA11 ASP 49 HB3 0.04 0.12 0.01 -0.04 2.70 2.83 2k6aA11 ASP 50 H 0.01 0.11 0.03 -0.55 8.40 8.00 2k6aA11 ASP 50 HA 0.02 0.21 0.64 -0.75 4.63 4.75 2k6aA11 ASP 50 HB2 0.01 0.07 -0.12 -0.04 2.71 2.62 2k6aA11 ASP 50 HB3 0.00 -0.04 0.16 -0.04 2.70 2.78 2k6aA11 VAL 51 H 0.04 0.32 -0.03 -0.55 8.24 8.02 2k6aA11 VAL 51 HA 0.03 0.06 0.76 -0.75 4.13 4.23 2k6aA11 VAL 51 HB 0.05 0.06 0.22 -0.04 2.12 2.41 2k6aA11 VAL 51 HG13 0.10 -0.01 0.02 -0.04 0.97 1.04 2k6aA11 VAL 51 HG23 0.12 0.01 0.07 -0.04 0.95 1.10 2k6aA11 THR 52 H 0.01 0.38 -0.03 -0.55 8.28 8.10 2k6aA11 THR 52 HA 0.01 0.13 0.37 -0.75 4.39 4.14 2k6aA11 THR 52 HB 0.01 0.00 -0.06 -0.04 4.32 4.23 2k6aA11 THR 52 HG23 0.00 0.00 -0.00 -0.04 1.22 1.18 2k6aA11 ASN 53 H 0.02 -0.00 -0.20 -0.55 8.53 7.80 2k6aA11 ASN 53 HA 0.01 0.16 0.69 -0.75 4.76 4.87 2k6aA11 ASN 53 HB2 0.01 -0.01 -0.00 -0.04 2.88 2.84 2k6aA11 ASN 53 HB3 0.02 -0.08 -0.15 -0.04 2.79 2.55 2k6aA11 ASN 53 HD21 0.02 -0.09 -0.08 -0.04 7.03 6.84 2k6aA11 ASN 53 HD22 0.02 0.05 -0.07 -0.04 7.74 7.69 2k6aA11 THR 54 H 0.01 0.17 0.04 -0.55 8.28 7.96 2k6aA11 THR 54 HA 0.01 0.14 0.40 -0.75 4.39 4.19 2k6aA11 THR 54 HB 0.01 0.02 0.26 -0.04 4.32 4.56 2k6aA11 THR 54 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 2k6aA11 GLY 55 H 0.03 0.56 -0.33 -0.55 8.43 8.14 2k6aA11 GLY 55 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 2k6aA11 GLY 55 HA3 0.02 0.21 0.89 -0.51 4.01 4.63 2k6aA11 ASN 56 H 0.04 0.17 0.11 -0.55 8.53 8.31 2k6aA11 ASN 56 HA 0.03 0.19 0.87 -0.75 4.76 5.10 2k6aA11 ASN 56 HB2 0.02 -0.04 -0.05 -0.04 2.88 2.77 2k6aA11 ASN 56 HB3 0.02 0.04 -0.17 -0.04 2.79 2.64 2k6aA11 ASN 56 HD21 0.01 -0.00 -0.44 -0.04 7.03 6.56 2k6aA11 ASN 56 HD22 0.03 0.08 -0.00 -0.04 7.74 7.80 2k6aA11 SER 57 H 0.06 0.11 0.09 -0.55 8.46 8.17 2k6aA11 SER 57 HA 0.08 0.16 0.73 -0.75 4.49 4.71 2k6aA11 SER 57 HB2 0.12 0.01 0.13 -0.04 3.95 4.17 2k6aA11 SER 57 HB3 0.07 0.06 0.08 -0.04 3.93 4.10 2k6aA11 PHE 58 H 0.18 0.08 0.13 -0.55 8.34 8.18 2k6aA11 PHE 58 HA -0.03 0.32 0.83 -0.75 4.62 4.99 2k6aA11 PHE 58 HB2 -0.01 -0.04 0.07 -0.04 3.15 3.13 2k6aA11 PHE 58 HB3 -0.02 -0.02 0.05 -0.04 3.06 3.03 2k6aA11 PHE 58 HD2 -0.01 -0.01 -0.16 -0.04 7.28 7.05 2k6aA11 PHE 58 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.25 2k6aA11 PHE 58 HZ -0.01 0.01 0.00 -0.04 7.32 7.28 2k6aA11 LEU 59 H -0.37 0.83 0.25 -0.55 8.37 8.54 2k6aA11 LEU 59 HA -0.09 0.13 0.90 -0.75 4.35 4.53 2k6aA11 LEU 59 HB2 -0.18 -0.00 -0.06 -0.04 1.64 1.36 2k6aA11 LEU 59 HB3 -0.10 -0.00 -0.08 -0.04 1.64 1.42 2k6aA11 LEU 59 HG -0.36 0.27 0.10 -0.04 1.64 1.61 2k6aA11 LEU 59 HD13 -0.61 -0.02 -0.18 -0.04 0.93 0.08 2k6aA11 LEU 59 HD23 -0.08 -0.03 -0.25 -0.04 0.89 0.49 2k6aA11 ILE 60 H -0.09 0.18 0.11 -0.55 8.25 7.90 2k6aA11 ILE 60 HA -0.20 0.11 0.99 -0.75 4.18 4.32 2k6aA11 ILE 60 HB -0.02 -0.02 0.08 -0.04 1.89 1.89 2k6aA11 ILE 60 HG12 -0.02 0.01 -0.04 -0.04 1.49 1.39 2k6aA11 ILE 60 HG13 -0.07 0.23 0.11 -0.04 1.21 1.44 2k6aA11 ILE 60 HG23 -0.02 -0.00 -0.03 -0.04 0.93 0.83 2k6aA11 ILE 60 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.80 2k6aA11 ILE 61 H -0.12 0.51 0.36 -0.55 8.25 8.44 2k6aA11 ILE 61 HA -0.08 0.16 0.87 -0.75 4.18 4.38 2k6aA11 ILE 61 HB -0.08 0.04 0.09 -0.04 1.89 1.91 2k6aA11 ILE 61 HG12 -0.21 0.02 -0.21 -0.04 1.49 1.05 2k6aA11 ILE 61 HG13 -0.23 0.08 -0.06 -0.04 1.21 0.97 2k6aA11 ILE 61 HG23 -0.03 -0.07 -0.10 -0.04 0.93 0.70 2k6aA11 ILE 61 HD13 -0.19 0.00 -0.13 -0.04 0.88 0.53 2k6aA11 ASN 62 H -0.03 0.20 0.12 -0.55 8.53 8.28 2k6aA11 ASN 62 HA -0.02 0.22 0.56 -0.75 4.76 4.76 2k6aA11 ASN 62 HB2 -0.01 0.02 0.13 -0.04 2.88 2.98 2k6aA11 ASN 62 HB3 -0.01 -0.04 0.14 -0.04 2.79 2.84 2k6aA11 ASN 62 HD21 -0.00 -0.02 0.07 -0.04 7.03 7.03 2k6aA11 ASN 62 HD22 -0.00 0.04 0.03 -0.04 7.74 7.77 2k6aA11 ALA 63 H -0.02 0.01 -0.93 -0.55 8.40 6.92 2k6aA11 ALA 63 HA -0.01 0.04 0.26 -0.75 4.34 3.88 2k6aA11 ALA 63 HB3 -0.01 0.09 -0.07 -0.04 1.41 1.39 2k6aA11 ALA 64 H 0.00 0.59 -0.58 -0.55 8.40 7.87 2k6aA11 ALA 64 HA 0.01 0.18 0.38 -0.75 4.34 4.16 2k6aA11 ALA 64 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2k6aA11 ASN 65 H 0.02 -0.04 -0.88 -0.55 8.53 7.08 2k6aA11 ASN 65 HA 0.05 0.29 0.82 -0.75 4.76 5.17 2k6aA11 ASN 65 HB2 0.02 -0.10 -0.03 -0.04 2.88 2.72 2k6aA11 ASN 65 HB3 0.06 -0.17 0.11 -0.04 2.79 2.75 2k6aA11 ASN 65 HD21 0.00 -0.08 0.01 -0.04 7.03 6.92 2k6aA11 ASN 65 HD22 0.01 0.13 -0.08 -0.04 7.74 7.77 2k6aA11 CYS 66 H 0.04 0.32 -0.17 -0.55 8.50 8.13 2k6aA11 CYS 66 HA 0.09 0.15 1.02 -0.75 4.58 5.09 2k6aA11 CYS 66 HB2 0.01 0.12 0.00 -0.04 2.97 3.06 2k6aA11 CYS 66 HB3 0.02 0.08 -0.06 -0.04 2.97 2.97 2k6aA11 VAL 67 H -0.10 0.59 0.29 -0.55 8.24 8.47 2k6aA11 VAL 67 HA -0.05 0.20 0.84 -0.75 4.13 4.37 2k6aA11 VAL 67 HB -0.18 -0.00 0.09 -0.04 2.12 1.99 2k6aA11 VAL 67 HG13 -0.15 -0.00 -0.02 -0.04 0.97 0.75 2k6aA11 VAL 67 HG23 -0.53 0.00 0.06 -0.04 0.95 0.45 2k6aA11 ALA 68 H -0.05 0.19 -0.07 -0.55 8.40 7.92 2k6aA11 ALA 68 HA -0.03 0.20 0.32 -0.75 4.34 4.08 2k6aA11 ALA 68 HB3 -0.05 0.03 -0.02 -0.04 1.41 1.33