============================================================================= 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 2.381 -2.345 11.316 -99.200 -91.000 TYR 18 0.840 1.761 -2.194 1.953 -99.200 -91.000 PHE 58 1.000 -4.738 -1.758 -7.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6aA6 SER 1 HA 0.01 -0.04 0.16 -0.75 4.49 3.86 2k6aA6 SER 1 HB2 0.01 0.01 -0.12 -0.04 3.95 3.80 2k6aA6 SER 1 HB3 0.01 -0.02 0.02 -0.04 3.93 3.90 2k6aA6 ALA 2 H 0.01 0.15 0.06 -0.55 8.40 8.07 2k6aA6 ALA 2 HA 0.01 0.21 0.74 -0.75 4.34 4.55 2k6aA6 ALA 2 HB3 0.01 -0.04 -0.22 -0.04 1.41 1.12 2k6aA6 THR 3 H 0.01 0.70 0.31 -0.55 8.28 8.75 2k6aA6 THR 3 HA 0.00 0.11 0.73 -0.75 4.39 4.48 2k6aA6 THR 3 HB 0.00 -0.06 -0.03 -0.04 4.32 4.19 2k6aA6 THR 3 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 2k6aA6 THR 4 H 0.00 0.17 0.17 -0.55 8.28 8.07 2k6aA6 THR 4 HA 0.00 0.18 0.74 -0.75 4.39 4.55 2k6aA6 THR 4 HB 0.00 -0.04 0.20 -0.04 4.32 4.44 2k6aA6 THR 4 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 2k6aA6 ILE 5 H -0.00 0.64 0.44 -0.55 8.25 8.78 2k6aA6 ILE 5 HA -0.01 0.15 0.98 -0.75 4.18 4.55 2k6aA6 ILE 5 HB -0.01 -0.07 0.11 -0.04 1.89 1.87 2k6aA6 ILE 5 HG12 -0.01 0.10 0.01 -0.04 1.49 1.55 2k6aA6 ILE 5 HG13 -0.02 -0.10 -0.45 -0.04 1.21 0.60 2k6aA6 ILE 5 HG23 -0.00 0.05 -0.03 -0.04 0.93 0.91 2k6aA6 ILE 5 HD13 -0.03 -0.08 -0.12 -0.04 0.88 0.61 2k6aA6 GLY 6 H -0.01 0.10 0.19 -0.55 8.43 8.16 2k6aA6 GLY 6 HA2 -0.01 -0.07 0.69 -0.51 4.01 4.11 2k6aA6 GLY 6 HA3 -0.01 0.15 0.38 -0.51 4.01 4.02 2k6aA6 PRO 7 HA -0.02 0.15 0.49 -0.51 4.44 4.56 2k6aA6 PRO 7 HB2 -0.01 0.07 0.19 -0.04 2.28 2.49 2k6aA6 PRO 7 HB3 -0.01 0.04 0.10 -0.04 2.02 2.10 2k6aA6 PRO 7 HG2 -0.01 0.07 -0.04 -0.04 2.03 2.02 2k6aA6 PRO 7 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 2k6aA6 PRO 7 HD2 -0.01 0.13 0.10 -0.04 3.68 3.86 2k6aA6 PRO 7 HD3 -0.01 0.15 0.18 -0.04 3.65 3.92 2k6aA6 ASN 8 H -0.01 -0.01 -0.58 -0.55 8.53 7.39 2k6aA6 ASN 8 HA -0.00 0.18 0.56 -0.75 4.76 4.74 2k6aA6 ASN 8 HB2 -0.00 0.05 0.16 -0.04 2.88 3.04 2k6aA6 ASN 8 HB3 -0.00 0.04 -0.27 -0.04 2.79 2.51 2k6aA6 ASN 8 HD21 -0.00 0.02 0.03 -0.04 7.03 7.04 2k6aA6 ASN 8 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.68 2k6aA6 THR 9 H -0.01 0.13 0.02 -0.55 8.28 7.87 2k6aA6 THR 9 HA -0.00 0.25 0.73 -0.75 4.39 4.61 2k6aA6 THR 9 HB -0.01 0.06 0.04 -0.04 4.32 4.37 2k6aA6 THR 9 HG23 -0.00 0.04 0.06 -0.04 1.22 1.28 2k6aA6 CYS 10 H -0.01 0.04 -0.10 -0.55 8.50 7.88 2k6aA6 CYS 10 HA 0.00 0.23 0.60 -0.75 4.58 4.66 2k6aA6 CYS 10 HB2 -0.02 -0.07 -0.11 -0.04 2.97 2.72 2k6aA6 CYS 10 HB3 0.00 0.09 0.06 -0.04 2.97 3.08 2k6aA6 SER 11 H 0.00 0.19 -0.38 -0.55 8.46 7.72 2k6aA6 SER 11 HA 0.01 0.17 0.36 -0.75 4.49 4.27 2k6aA6 SER 11 HB2 0.01 0.04 0.22 -0.04 3.95 4.18 2k6aA6 SER 11 HB3 0.00 0.10 0.07 -0.04 3.93 4.06 2k6aA6 ILE 12 H 0.05 0.59 -0.16 -0.55 8.25 8.18 2k6aA6 ILE 12 HA 0.04 0.18 0.82 -0.75 4.18 4.46 2k6aA6 ILE 12 HB 0.16 -0.26 0.17 -0.04 1.89 1.93 2k6aA6 ILE 12 HG12 0.03 0.04 -0.18 -0.04 1.49 1.33 2k6aA6 ILE 12 HG13 0.04 -0.03 -0.36 -0.04 1.21 0.81 2k6aA6 ILE 12 HG23 0.08 -0.00 -0.04 -0.04 0.93 0.93 2k6aA6 ILE 12 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 2k6aA6 ASP 13 H 0.20 0.04 0.08 -0.55 8.40 8.17 2k6aA6 ASP 13 HA 0.01 0.30 0.88 -0.75 4.63 5.06 2k6aA6 ASP 13 HB2 0.13 0.05 0.02 -0.04 2.71 2.86 2k6aA6 ASP 13 HB3 -0.18 -0.05 0.17 -0.04 2.70 2.59 2k6aA6 ASP 14 H -0.23 0.14 0.11 -0.55 8.40 7.87 2k6aA6 ASP 14 HA -0.07 0.23 0.69 -0.75 4.63 4.72 2k6aA6 ASP 14 HB2 -0.12 -0.01 0.10 -0.04 2.71 2.64 2k6aA6 ASP 14 HB3 -0.20 -0.01 0.08 -0.04 2.70 2.52 2k6aA6 TYR 15 H -0.05 -0.14 -0.75 -0.55 8.29 6.79 2k6aA6 TYR 15 HA 0.04 0.15 0.61 -0.75 4.56 4.61 2k6aA6 TYR 15 HB2 0.01 -0.11 0.02 -0.04 3.06 2.94 2k6aA6 TYR 15 HB3 0.03 0.05 -0.17 -0.04 2.98 2.86 2k6aA6 TYR 15 HD2 0.03 -0.04 -0.26 -0.04 7.15 6.84 2k6aA6 TYR 15 HE2 0.02 0.04 -0.02 -0.04 6.85 6.84 2k6aA6 LYS 16 H 0.14 0.54 0.34 -0.55 8.42 8.89 2k6aA6 LYS 16 HA -0.11 0.23 0.78 -0.75 4.32 4.47 2k6aA6 LYS 16 HB2 -0.25 0.04 0.09 -0.04 1.87 1.71 2k6aA6 LYS 16 HB3 -0.78 -0.07 -0.13 -0.04 1.79 0.77 2k6aA6 LYS 16 HG2 -0.19 -0.07 -0.02 -0.04 1.46 1.14 2k6aA6 LYS 16 HG3 -0.12 0.05 -0.02 -0.04 1.46 1.33 2k6aA6 LYS 16 HD2 -0.02 0.10 -0.05 -0.04 1.69 1.69 2k6aA6 LYS 16 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 2k6aA6 LYS 16 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.85 2k6aA6 LYS 16 HE3 -0.05 -0.03 -0.07 -0.04 2.99 2.80 2k6aA6 PRO 17 HA -0.06 0.37 0.69 -0.51 4.44 4.92 2k6aA6 PRO 17 HB2 -0.06 -0.00 0.07 -0.04 2.28 2.25 2k6aA6 PRO 17 HB3 -0.05 0.02 0.03 -0.04 2.02 1.99 2k6aA6 PRO 17 HG2 -0.11 -0.10 0.12 -0.04 2.03 1.90 2k6aA6 PRO 17 HG3 -0.06 0.06 0.07 -0.04 2.03 2.05 2k6aA6 PRO 17 HD2 -0.19 0.05 0.17 -0.04 3.68 3.67 2k6aA6 PRO 17 HD3 -0.09 0.23 0.18 -0.04 3.65 3.93 2k6aA6 TYR 18 H 0.05 0.62 0.27 -0.55 8.29 8.67 2k6aA6 TYR 18 HA -0.01 0.07 0.85 -0.75 4.56 4.72 2k6aA6 TYR 18 HB2 -0.01 -0.06 -0.00 -0.04 3.06 2.94 2k6aA6 TYR 18 HB3 -0.03 -0.01 -0.19 -0.04 2.98 2.71 2k6aA6 TYR 18 HD2 -0.00 -0.12 -0.17 -0.04 7.15 6.81 2k6aA6 TYR 18 HE2 0.02 0.09 -0.31 -0.04 6.85 6.61 2k6aA6 CYS 19 H 0.10 0.65 0.24 -0.55 8.50 8.95 2k6aA6 CYS 19 HA 0.05 0.42 0.78 -0.75 4.58 5.08 2k6aA6 CYS 19 HB2 0.05 0.06 0.08 -0.04 2.97 3.12 2k6aA6 CYS 19 HB3 0.04 -0.06 -0.27 -0.04 2.97 2.64 2k6aA6 CYS 20 H 0.03 0.57 0.27 -0.55 8.50 8.82 2k6aA6 CYS 20 HA -0.00 0.17 0.99 -0.75 4.58 4.99 2k6aA6 CYS 20 HB2 -0.04 0.07 -0.12 -0.04 2.97 2.84 2k6aA6 CYS 20 HB3 -0.11 0.11 -0.02 -0.04 2.97 2.91 2k6aA6 GLN 21 H 0.01 0.34 0.23 -0.55 8.47 8.50 2k6aA6 GLN 21 HA 0.02 0.15 0.97 -0.75 4.36 4.75 2k6aA6 GLN 21 HB2 0.05 0.01 -0.07 -0.04 2.15 2.10 2k6aA6 GLN 21 HB3 0.04 0.04 0.11 -0.04 2.02 2.16 2k6aA6 GLN 21 HG2 0.09 -0.06 0.07 -0.04 2.40 2.46 2k6aA6 GLN 21 HG3 0.12 0.01 0.01 -0.04 2.39 2.49 2k6aA6 GLN 21 HE21 0.11 -0.03 -0.03 -0.04 6.97 6.99 2k6aA6 GLN 21 HE22 0.06 0.08 -0.02 -0.04 7.69 7.78 2k6aA6 SER 22 H 0.01 0.15 0.14 -0.55 8.46 8.22 2k6aA6 SER 22 HA -0.01 0.02 0.54 -0.75 4.49 4.29 2k6aA6 SER 22 HB2 0.00 0.05 0.14 -0.04 3.95 4.10 2k6aA6 SER 22 HB3 -0.00 0.03 0.09 -0.04 3.93 4.00 2k6aA6 MET 23 H -0.01 0.10 0.11 -0.55 8.47 8.13 2k6aA6 MET 23 HA 0.01 0.17 0.48 -0.75 4.52 4.42 2k6aA6 MET 23 HB2 -0.01 0.01 -0.02 -0.04 2.15 2.09 2k6aA6 MET 23 HB3 -0.00 -0.14 -0.03 -0.04 2.03 1.81 2k6aA6 MET 23 HG2 0.01 0.02 -0.09 -0.04 2.63 2.53 2k6aA6 MET 23 HG3 0.02 0.06 -0.00 -0.04 2.56 2.60 2k6aA6 MET 23 HE3 0.08 0.04 0.00 -0.04 2.10 2.17 2k6aA6 SER 24 H 0.00 0.12 -0.05 -0.55 8.46 7.99 2k6aA6 SER 24 HA 0.00 0.15 0.46 -0.75 4.49 4.35 2k6aA6 SER 24 HB2 0.00 0.03 0.20 -0.04 3.95 4.14 2k6aA6 SER 24 HB3 0.00 0.05 0.08 -0.04 3.93 4.03 2k6aA6 GLY 25 H -0.00 0.62 -0.04 -0.55 8.43 8.46 2k6aA6 GLY 25 HA2 -0.01 0.03 0.32 -0.51 4.01 3.85 2k6aA6 GLY 25 HA3 -0.00 0.08 0.45 -0.51 4.01 4.02 2k6aA6 SER 26 H -0.01 0.48 0.23 -0.55 8.46 8.61 2k6aA6 SER 26 HA -0.01 0.13 0.91 -0.75 4.49 4.76 2k6aA6 SER 26 HB2 -0.01 0.01 0.04 -0.04 3.95 3.94 2k6aA6 SER 26 HB3 -0.01 0.02 0.02 -0.04 3.93 3.91 2k6aA6 ALA 27 H -0.02 0.28 0.14 -0.55 8.40 8.26 2k6aA6 ALA 27 HA -0.01 0.13 0.42 -0.75 4.34 4.13 2k6aA6 ALA 27 HB3 -0.01 0.03 -0.18 -0.04 1.41 1.21 2k6aA6 SER 28 H -0.01 0.17 0.06 -0.55 8.46 8.13 2k6aA6 SER 28 HA -0.04 0.29 0.77 -0.75 4.49 4.75 2k6aA6 SER 28 HB2 -0.02 -0.01 0.16 -0.04 3.95 4.04 2k6aA6 SER 28 HB3 -0.03 0.05 0.01 -0.04 3.93 3.92 2k6aA6 LEU 29 H -0.05 0.36 0.20 -0.55 8.37 8.33 2k6aA6 LEU 29 HA -0.04 0.02 0.31 -0.75 4.35 3.89 2k6aA6 LEU 29 HB2 -0.06 0.17 0.02 -0.04 1.64 1.73 2k6aA6 LEU 29 HB3 -0.04 -0.06 0.05 -0.04 1.64 1.55 2k6aA6 LEU 29 HG -0.09 -0.11 0.20 -0.04 1.64 1.60 2k6aA6 LEU 29 HD13 -0.08 0.01 -0.13 -0.04 0.93 0.68 2k6aA6 LEU 29 HD23 -0.04 0.07 0.12 -0.04 0.89 1.00 2k6aA6 GLY 30 H -0.06 0.14 0.18 -0.55 8.43 8.14 2k6aA6 GLY 30 HA2 -0.44 0.05 0.61 -0.51 4.01 3.72 2k6aA6 GLY 30 HA3 -0.37 0.03 0.32 -0.51 4.01 3.49 2k6aA6 CYS 31 H -0.61 0.53 0.24 -0.55 8.50 8.11 2k6aA6 CYS 31 HA -0.23 0.16 0.92 -0.75 4.58 4.68 2k6aA6 CYS 31 HB2 -0.20 -0.04 -0.22 -0.04 2.97 2.47 2k6aA6 CYS 31 HB3 -0.23 0.04 -0.08 -0.04 2.97 2.66 2k6aA6 VAL 32 H -0.01 0.56 0.03 -0.55 8.24 8.28 2k6aA6 VAL 32 HA 0.06 0.07 0.78 -0.75 4.13 4.29 2k6aA6 VAL 32 HB 0.09 -0.00 0.01 -0.04 2.12 2.19 2k6aA6 VAL 32 HG13 0.13 0.07 -0.02 -0.04 0.97 1.11 2k6aA6 VAL 32 HG23 0.23 -0.04 -0.17 -0.04 0.95 0.93 2k6aA6 VAL 33 H 0.11 0.17 -0.04 -0.55 8.24 7.93 2k6aA6 VAL 33 HA 0.15 -0.00 0.54 -0.75 4.13 4.07 2k6aA6 VAL 33 HB 0.19 -0.01 0.00 -0.04 2.12 2.26 2k6aA6 VAL 33 HG13 0.07 0.03 -0.03 -0.04 0.97 0.99 2k6aA6 VAL 33 HG23 -0.04 -0.02 -0.09 -0.04 0.95 0.77 2k6aA6 GLY 34 H -0.05 0.44 0.37 -0.55 8.43 8.65 2k6aA6 GLY 34 HA2 0.01 0.02 0.35 -0.51 4.01 3.89 2k6aA6 GLY 34 HA3 -0.02 0.03 0.33 -0.51 4.01 3.84 2k6aA6 VAL 35 H -0.06 0.00 -0.13 -0.55 8.24 7.50 2k6aA6 VAL 35 HA -0.03 -0.04 0.25 -0.75 4.13 3.55 2k6aA6 VAL 35 HB -0.00 0.22 0.03 -0.04 2.12 2.33 2k6aA6 VAL 35 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.87 2k6aA6 VAL 35 HG23 0.01 0.05 -0.38 -0.04 0.95 0.59 2k6aA6 ILE 36 H -0.02 0.12 0.03 -0.55 8.25 7.83 2k6aA6 ILE 36 HA -0.02 -0.01 0.32 -0.75 4.18 3.72 2k6aA6 ILE 36 HB -0.01 0.04 0.14 -0.04 1.89 2.01 2k6aA6 ILE 36 HG12 -0.03 -0.06 0.06 -0.04 1.49 1.42 2k6aA6 ILE 36 HG13 -0.02 0.04 0.00 -0.04 1.21 1.19 2k6aA6 ILE 36 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.71 2k6aA6 ILE 36 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 2k6aA6 GLY 37 H -0.01 0.20 0.24 -0.55 8.43 8.31 2k6aA6 GLY 37 HA2 -0.00 0.06 0.46 -0.51 4.01 4.02 2k6aA6 GLY 37 HA3 -0.00 0.06 0.66 -0.51 4.01 4.21 2k6aA6 SER 38 H -0.00 0.32 0.28 -0.55 8.46 8.51 2k6aA6 SER 38 HA 0.00 0.13 0.79 -0.75 4.49 4.66 2k6aA6 SER 38 HB2 0.01 0.05 -0.05 -0.04 3.95 3.91 2k6aA6 SER 38 HB3 0.01 -0.08 0.06 -0.04 3.93 3.88 2k6aA6 GLN 39 H 0.01 0.17 0.10 -0.55 8.47 8.20 2k6aA6 GLN 39 HA 0.01 0.25 0.83 -0.75 4.36 4.69 2k6aA6 GLN 39 HB2 0.01 -0.02 0.17 -0.04 2.15 2.26 2k6aA6 GLN 39 HB3 0.01 -0.00 -0.04 -0.04 2.02 1.94 2k6aA6 GLN 39 HG2 0.00 -0.03 -0.15 -0.04 2.40 2.18 2k6aA6 GLN 39 HG3 0.00 -0.00 -0.04 -0.04 2.39 2.31 2k6aA6 GLN 39 HE21 0.00 -0.01 -0.15 -0.04 6.97 6.76 2k6aA6 GLN 39 HE22 0.00 -0.03 -0.09 -0.04 7.69 7.53 2k6aA6 CYS 40 H 0.01 0.70 0.25 -0.55 8.50 8.91 2k6aA6 CYS 40 HA 0.02 0.06 0.45 -0.75 4.58 4.36 2k6aA6 CYS 40 HB2 0.01 0.12 0.22 -0.04 2.97 3.28 2k6aA6 CYS 40 HB3 0.02 0.00 0.07 -0.04 2.97 3.02 2k6aA6 GLY 41 H 0.03 0.21 0.19 -0.55 8.43 8.31 2k6aA6 GLY 41 HA2 0.02 0.16 0.65 -0.51 4.01 4.33 2k6aA6 GLY 41 HA3 0.02 0.01 0.38 -0.51 4.01 3.92 2k6aA6 ALA 42 H 0.03 0.26 -0.65 -0.55 8.40 7.48 2k6aA6 ALA 42 HA 0.03 0.14 0.54 -0.75 4.34 4.30 2k6aA6 ALA 42 HB3 0.05 0.00 -0.32 -0.04 1.41 1.11 2k6aA6 SER 43 H 0.03 0.27 0.12 -0.55 8.46 8.33 2k6aA6 SER 43 HA 0.01 0.07 0.53 -0.75 4.49 4.34 2k6aA6 SER 43 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 2k6aA6 SER 43 HB3 0.01 0.00 0.10 -0.04 3.93 4.00 2k6aA6 VAL 44 H 0.01 0.16 0.21 -0.55 8.24 8.07 2k6aA6 VAL 44 HA 0.02 0.05 0.42 -0.75 4.13 3.88 2k6aA6 VAL 44 HB 0.01 0.00 0.15 -0.04 2.12 2.24 2k6aA6 VAL 44 HG13 -0.00 0.00 -0.14 -0.04 0.97 0.79 2k6aA6 VAL 44 HG23 0.01 0.02 0.05 -0.04 0.95 0.98 2k6aA6 LYS 45 H 0.05 0.80 0.39 -0.55 8.42 9.11 2k6aA6 LYS 45 HA 0.01 0.20 0.89 -0.75 4.32 4.68 2k6aA6 LYS 45 HB2 0.07 0.00 0.08 -0.04 1.87 1.98 2k6aA6 LYS 45 HB3 0.02 -0.04 0.11 -0.04 1.79 1.84 2k6aA6 LYS 45 HG2 0.01 0.01 -0.40 -0.04 1.46 1.04 2k6aA6 LYS 45 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.37 2k6aA6 LYS 45 HD2 -0.00 -0.02 -0.10 -0.04 1.69 1.53 2k6aA6 LYS 45 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.53 2k6aA6 LYS 45 HE2 -0.01 0.21 0.04 -0.04 2.99 3.19 2k6aA6 LYS 45 HE3 -0.00 0.07 -0.03 -0.04 2.99 2.98 2k6aA6 CYS 46 H 0.01 0.29 0.09 -0.55 8.50 8.35 2k6aA6 CYS 46 HA 0.07 0.38 0.99 -0.75 4.58 5.26 2k6aA6 CYS 46 HB2 -0.02 0.01 -0.04 -0.04 2.97 2.88 2k6aA6 CYS 46 HB3 -0.08 -0.09 0.16 -0.04 2.97 2.92 2k6aA6 CYS 47 H 0.36 0.41 0.17 -0.55 8.50 8.89 2k6aA6 CYS 47 HA 0.05 0.12 1.08 -0.75 4.58 5.07 2k6aA6 CYS 47 HB2 -0.01 0.05 -0.14 -0.04 2.97 2.83 2k6aA6 CYS 47 HB3 0.00 -0.08 -0.00 -0.04 2.97 2.86 2k6aA6 LYS 48 H 0.17 0.17 0.05 -0.55 8.42 8.26 2k6aA6 LYS 48 HA 0.30 0.21 1.02 -0.75 4.32 5.09 2k6aA6 LYS 48 HB2 0.39 0.05 0.10 -0.04 1.87 2.37 2k6aA6 LYS 48 HB3 0.12 0.09 0.13 -0.04 1.79 2.09 2k6aA6 LYS 48 HG2 -0.06 0.04 -0.06 -0.04 1.46 1.34 2k6aA6 LYS 48 HG3 -0.15 -0.04 -0.04 -0.04 1.46 1.19 2k6aA6 LYS 48 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.58 2k6aA6 LYS 48 HD3 0.05 0.06 -0.18 -0.04 1.68 1.57 2k6aA6 LYS 48 HE2 0.01 -0.07 0.01 -0.04 2.99 2.89 2k6aA6 LYS 48 HE3 -0.09 0.27 0.00 -0.04 2.99 3.13 2k6aA6 ASP 49 H 0.05 0.04 0.09 -0.55 8.40 8.04 2k6aA6 ASP 49 HA -0.02 0.01 0.27 -0.75 4.63 4.14 2k6aA6 ASP 49 HB2 -0.21 -0.06 -0.20 -0.04 2.71 2.20 2k6aA6 ASP 49 HB3 -0.10 0.13 0.16 -0.04 2.70 2.84 2k6aA6 ASP 50 H -0.02 0.12 0.03 -0.55 8.40 7.97 2k6aA6 ASP 50 HA 0.02 0.16 0.39 -0.75 4.63 4.44 2k6aA6 ASP 50 HB2 0.00 0.10 -0.21 -0.04 2.71 2.55 2k6aA6 ASP 50 HB3 -0.00 -0.08 0.15 -0.04 2.70 2.73 2k6aA6 VAL 51 H 0.05 0.26 -0.01 -0.55 8.24 8.00 2k6aA6 VAL 51 HA 0.03 0.20 0.63 -0.75 4.13 4.23 2k6aA6 VAL 51 HB 0.05 0.02 0.18 -0.04 2.12 2.33 2k6aA6 VAL 51 HG13 0.05 0.02 -0.06 -0.04 0.97 0.94 2k6aA6 VAL 51 HG23 0.14 -0.02 0.02 -0.04 0.95 1.04 2k6aA6 THR 52 H 0.01 0.54 -0.08 -0.55 8.28 8.20 2k6aA6 THR 52 HA 0.01 0.16 0.61 -0.75 4.39 4.41 2k6aA6 THR 52 HB 0.01 -0.00 -0.06 -0.04 4.32 4.22 2k6aA6 THR 52 HG23 0.00 0.01 0.00 -0.04 1.22 1.19 2k6aA6 ASN 53 H 0.01 -0.07 0.07 -0.55 8.53 7.99 2k6aA6 ASN 53 HA 0.01 0.18 0.45 -0.75 4.76 4.65 2k6aA6 ASN 53 HB2 0.01 0.14 0.00 -0.04 2.88 2.99 2k6aA6 ASN 53 HB3 0.01 -0.09 -0.08 -0.04 2.79 2.58 2k6aA6 ASN 53 HD21 0.01 0.06 0.04 -0.04 7.03 7.10 2k6aA6 ASN 53 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.65 2k6aA6 THR 54 H 0.01 -0.04 0.19 -0.55 8.28 7.90 2k6aA6 THR 54 HA 0.02 0.06 0.49 -0.75 4.39 4.21 2k6aA6 THR 54 HB -0.00 0.02 0.06 -0.04 4.32 4.35 2k6aA6 THR 54 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 2k6aA6 GLY 55 H 0.03 0.08 0.15 -0.55 8.43 8.15 2k6aA6 GLY 55 HA2 0.04 -0.01 0.24 -0.51 4.01 3.76 2k6aA6 GLY 55 HA3 0.04 0.16 0.64 -0.51 4.01 4.34 2k6aA6 ASN 56 H 0.06 0.18 0.09 -0.55 8.53 8.32 2k6aA6 ASN 56 HA 0.04 0.31 0.96 -0.75 4.76 5.32 2k6aA6 ASN 56 HB2 0.04 0.01 0.07 -0.04 2.88 2.95 2k6aA6 ASN 56 HB3 0.05 -0.35 0.31 -0.04 2.79 2.76 2k6aA6 ASN 56 HD21 0.03 0.12 0.07 -0.04 7.03 7.20 2k6aA6 ASN 56 HD22 0.02 0.00 0.01 -0.04 7.74 7.74 2k6aA6 SER 57 H 0.07 0.09 0.20 -0.55 8.46 8.27 2k6aA6 SER 57 HA 0.07 0.20 0.68 -0.75 4.49 4.69 2k6aA6 SER 57 HB2 0.02 0.01 -0.01 -0.04 3.95 3.93 2k6aA6 SER 57 HB3 0.02 0.06 0.11 -0.04 3.93 4.07 2k6aA6 PHE 58 H 0.17 0.00 0.08 -0.55 8.34 8.04 2k6aA6 PHE 58 HA 0.02 0.33 0.75 -0.75 4.62 4.97 2k6aA6 PHE 58 HB2 0.01 -0.05 -0.16 -0.04 3.15 2.91 2k6aA6 PHE 58 HB3 0.00 -0.06 -0.11 -0.04 3.06 2.85 2k6aA6 PHE 58 HD2 0.01 0.12 0.02 -0.04 7.28 7.39 2k6aA6 PHE 58 HE2 0.01 0.01 -0.10 -0.04 7.38 7.26 2k6aA6 PHE 58 HZ 0.00 0.03 -0.09 -0.04 7.32 7.22 2k6aA6 LEU 59 H -0.30 0.93 0.24 -0.55 8.37 8.70 2k6aA6 LEU 59 HA -0.04 0.07 0.72 -0.75 4.35 4.34 2k6aA6 LEU 59 HB2 -0.03 -0.01 -0.17 -0.04 1.64 1.40 2k6aA6 LEU 59 HB3 -0.16 -0.05 -0.10 -0.04 1.64 1.29 2k6aA6 LEU 59 HG 0.00 -0.06 -0.18 -0.04 1.64 1.37 2k6aA6 LEU 59 HD13 0.01 0.02 -0.09 -0.04 0.93 0.83 2k6aA6 LEU 59 HD23 -0.07 -0.01 -0.20 -0.04 0.89 0.56 2k6aA6 ILE 60 H -0.07 0.15 -0.02 -0.55 8.25 7.76 2k6aA6 ILE 60 HA -0.18 0.24 0.69 -0.75 4.18 4.17 2k6aA6 ILE 60 HB -0.03 -0.05 0.09 -0.04 1.89 1.86 2k6aA6 ILE 60 HG12 0.01 0.06 -0.07 -0.04 1.49 1.44 2k6aA6 ILE 60 HG13 -0.07 0.01 -0.18 -0.04 1.21 0.94 2k6aA6 ILE 60 HG23 -0.04 0.04 -0.29 -0.04 0.93 0.59 2k6aA6 ILE 60 HD13 0.09 -0.01 -0.08 -0.04 0.88 0.84 2k6aA6 ILE 61 H -0.16 0.72 0.27 -0.55 8.25 8.53 2k6aA6 ILE 61 HA -0.15 0.05 0.51 -0.75 4.18 3.84 2k6aA6 ILE 61 HB -0.14 0.05 0.15 -0.04 1.89 1.92 2k6aA6 ILE 61 HG12 -0.38 -0.03 -0.16 -0.04 1.49 0.88 2k6aA6 ILE 61 HG13 -0.27 0.16 -0.09 -0.04 1.21 0.98 2k6aA6 ILE 61 HG23 -0.12 -0.01 -0.15 -0.04 0.93 0.60 2k6aA6 ILE 61 HD13 -0.27 -0.00 -0.13 -0.04 0.88 0.44 2k6aA6 ASN 62 H -0.08 0.15 0.07 -0.55 8.53 8.12 2k6aA6 ASN 62 HA -0.04 0.15 0.37 -0.75 4.76 4.48 2k6aA6 ASN 62 HB2 -0.04 0.03 0.10 -0.04 2.88 2.93 2k6aA6 ASN 62 HB3 -0.03 -0.01 0.08 -0.04 2.79 2.79 2k6aA6 ASN 62 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 2k6aA6 ASN 62 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 2k6aA6 ALA 63 H -0.06 0.32 -0.99 -0.55 8.40 7.12 2k6aA6 ALA 63 HA -0.04 0.07 0.37 -0.75 4.34 3.98 2k6aA6 ALA 63 HB3 -0.02 0.06 -0.15 -0.04 1.41 1.26 2k6aA6 ALA 64 H -0.02 0.49 0.40 -0.55 8.40 8.72 2k6aA6 ALA 64 HA -0.01 0.13 0.20 -0.75 4.34 3.90 2k6aA6 ALA 64 HB3 -0.01 0.02 0.19 -0.04 1.41 1.57 2k6aA6 ASN 65 H -0.02 0.42 -0.17 -0.55 8.53 8.21 2k6aA6 ASN 65 HA 0.03 0.26 0.64 -0.75 4.76 4.94 2k6aA6 ASN 65 HB2 0.05 -0.06 0.19 -0.04 2.88 3.02 2k6aA6 ASN 65 HB3 0.01 0.14 -0.11 -0.04 2.79 2.79 2k6aA6 ASN 65 HD21 -0.03 0.18 -0.20 -0.04 7.03 6.93 2k6aA6 ASN 65 HD22 -0.07 -0.22 -0.10 -0.04 7.74 7.31 2k6aA6 CYS 66 H -0.02 0.26 0.28 -0.55 8.50 8.46 2k6aA6 CYS 66 HA -0.03 0.01 1.01 -0.75 4.58 4.81 2k6aA6 CYS 66 HB2 -0.04 -0.08 0.10 -0.04 2.97 2.91 2k6aA6 CYS 66 HB3 -0.04 0.08 0.05 -0.04 2.97 3.02 2k6aA6 VAL 67 H -0.19 0.33 0.28 -0.55 8.24 8.11 2k6aA6 VAL 67 HA -0.11 0.11 0.41 -0.75 4.13 3.78 2k6aA6 VAL 67 HB -0.22 0.02 0.00 -0.04 2.12 1.88 2k6aA6 VAL 67 HG13 -0.17 -0.00 -0.01 -0.04 0.97 0.75 2k6aA6 VAL 67 HG23 -0.83 0.02 0.13 -0.04 0.95 0.23 2k6aA6 ALA 68 H -0.10 0.24 0.01 -0.55 8.40 8.00 2k6aA6 ALA 68 HA -0.04 0.24 0.52 -0.75 4.34 4.31 2k6aA6 ALA 68 HB3 -0.05 0.04 -0.04 -0.04 1.41 1.31