============================================================================= 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 1.429 -3.101 11.875 -99.200 -91.000 TYR 18 0.840 1.308 -2.607 2.012 -99.200 -91.000 PHE 58 1.000 -2.649 -2.945 -7.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6aA16 SER 1 HA 0.01 -0.04 0.11 -0.75 4.49 3.82 2k6aA16 SER 1 HB2 0.01 -0.14 0.10 -0.04 3.95 3.88 2k6aA16 SER 1 HB3 0.01 -0.00 0.02 -0.04 3.93 3.91 2k6aA16 ALA 2 H 0.01 0.11 0.04 -0.55 8.40 8.01 2k6aA16 ALA 2 HA 0.01 0.31 0.63 -0.75 4.34 4.54 2k6aA16 ALA 2 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 2k6aA16 THR 3 H 0.01 0.44 0.18 -0.55 8.28 8.35 2k6aA16 THR 3 HA 0.01 0.14 0.38 -0.75 4.39 4.16 2k6aA16 THR 3 HB 0.01 -0.10 -0.02 -0.04 4.32 4.18 2k6aA16 THR 3 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 2k6aA16 THR 4 H 0.01 -0.06 0.05 -0.55 8.28 7.73 2k6aA16 THR 4 HA 0.01 0.02 0.16 -0.75 4.39 3.83 2k6aA16 THR 4 HB 0.01 0.17 0.25 -0.04 4.32 4.70 2k6aA16 THR 4 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.12 2k6aA16 ILE 5 H 0.01 0.36 0.11 -0.55 8.25 8.18 2k6aA16 ILE 5 HA 0.01 0.16 0.50 -0.75 4.18 4.10 2k6aA16 ILE 5 HB 0.02 -0.04 0.14 -0.04 1.89 1.96 2k6aA16 ILE 5 HG12 0.01 -0.05 0.12 -0.04 1.49 1.53 2k6aA16 ILE 5 HG13 0.01 -0.10 0.06 -0.04 1.21 1.14 2k6aA16 ILE 5 HG23 0.02 0.00 -0.05 -0.04 0.93 0.86 2k6aA16 ILE 5 HD13 0.02 0.05 -0.00 -0.04 0.88 0.91 2k6aA16 GLY 6 H 0.01 0.08 0.10 -0.55 8.43 8.08 2k6aA16 GLY 6 HA2 0.01 0.16 0.82 -0.51 4.01 4.48 2k6aA16 GLY 6 HA3 0.01 0.07 0.32 -0.51 4.01 3.90 2k6aA16 PRO 7 HA 0.01 0.07 -0.11 -0.51 4.44 3.91 2k6aA16 PRO 7 HB2 0.01 0.07 0.08 -0.04 2.28 2.40 2k6aA16 PRO 7 HB3 0.01 -0.04 0.03 -0.04 2.02 1.97 2k6aA16 PRO 7 HG2 0.01 0.09 -0.06 -0.04 2.03 2.02 2k6aA16 PRO 7 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 2k6aA16 PRO 7 HD2 0.01 0.13 0.12 -0.04 3.68 3.90 2k6aA16 PRO 7 HD3 0.01 0.11 0.18 -0.04 3.65 3.91 2k6aA16 ASN 8 H 0.02 0.01 -0.99 -0.55 8.53 7.02 2k6aA16 ASN 8 HA 0.03 0.10 0.38 -0.75 4.76 4.51 2k6aA16 ASN 8 HB2 0.02 0.07 -0.37 -0.04 2.88 2.55 2k6aA16 ASN 8 HB3 0.02 -0.03 0.03 -0.04 2.79 2.77 2k6aA16 ASN 8 HD21 0.02 -0.04 -0.07 -0.04 7.03 6.90 2k6aA16 ASN 8 HD22 0.02 0.03 -0.05 -0.04 7.74 7.70 2k6aA16 THR 9 H 0.04 0.19 0.05 -0.55 8.28 8.01 2k6aA16 THR 9 HA 0.02 0.13 0.59 -0.75 4.39 4.38 2k6aA16 THR 9 HB 0.04 -0.00 -0.02 -0.04 4.32 4.30 2k6aA16 THR 9 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 2k6aA16 CYS 10 H 0.05 0.09 -0.02 -0.55 8.50 8.07 2k6aA16 CYS 10 HA 0.04 0.18 0.88 -0.75 4.58 4.93 2k6aA16 CYS 10 HB2 0.07 -0.09 -0.48 -0.04 2.97 2.43 2k6aA16 CYS 10 HB3 0.06 -0.01 -0.17 -0.04 2.97 2.81 2k6aA16 SER 11 H 0.04 0.17 -0.02 -0.55 8.46 8.10 2k6aA16 SER 11 HA 0.04 0.26 0.69 -0.75 4.49 4.73 2k6aA16 SER 11 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 2k6aA16 SER 11 HB3 0.02 0.05 0.02 -0.04 3.93 3.97 2k6aA16 ILE 12 H 0.08 0.15 -0.06 -0.55 8.25 7.87 2k6aA16 ILE 12 HA 0.05 0.11 0.47 -0.75 4.18 4.06 2k6aA16 ILE 12 HB 0.25 -0.11 0.09 -0.04 1.89 2.07 2k6aA16 ILE 12 HG12 0.03 0.05 0.02 -0.04 1.49 1.55 2k6aA16 ILE 12 HG13 0.05 -0.06 0.03 -0.04 1.21 1.18 2k6aA16 ILE 12 HG23 0.11 0.01 -0.03 -0.04 0.93 0.98 2k6aA16 ILE 12 HD13 0.04 0.02 -0.02 -0.04 0.88 0.88 2k6aA16 ASP 13 H 0.08 0.07 -0.21 -0.55 8.40 7.80 2k6aA16 ASP 13 HA -0.02 0.24 0.53 -0.75 4.63 4.62 2k6aA16 ASP 13 HB2 0.04 0.14 -0.27 -0.04 2.71 2.58 2k6aA16 ASP 13 HB3 -0.24 -0.26 0.14 -0.04 2.70 2.30 2k6aA16 ASP 14 H -0.48 0.15 0.09 -0.55 8.40 7.61 2k6aA16 ASP 14 HA -0.16 0.22 0.58 -0.75 4.63 4.52 2k6aA16 ASP 14 HB2 -0.38 -0.01 0.10 -0.04 2.71 2.37 2k6aA16 ASP 14 HB3 -0.41 -0.04 -0.05 -0.04 2.70 2.16 2k6aA16 TYR 15 H -0.43 -0.10 -0.28 -0.55 8.29 6.93 2k6aA16 TYR 15 HA -0.10 0.15 0.07 -0.75 4.56 3.93 2k6aA16 TYR 15 HB2 -0.04 -0.10 -0.03 -0.04 3.06 2.85 2k6aA16 TYR 15 HB3 -0.08 0.07 -0.49 -0.04 2.98 2.43 2k6aA16 TYR 15 HD2 -0.06 -0.02 -0.04 -0.04 7.15 6.99 2k6aA16 TYR 15 HE2 -0.04 0.06 -0.06 -0.04 6.85 6.77 2k6aA16 LYS 16 H 0.02 0.61 0.32 -0.55 8.42 8.81 2k6aA16 LYS 16 HA 0.08 0.41 0.77 -0.75 4.32 4.82 2k6aA16 LYS 16 HB2 0.22 -0.02 0.14 -0.04 1.87 2.16 2k6aA16 LYS 16 HB3 0.16 0.07 0.18 -0.04 1.79 2.15 2k6aA16 LYS 16 HG2 0.05 0.05 -0.09 -0.04 1.46 1.43 2k6aA16 LYS 16 HG3 0.08 -0.02 0.04 -0.04 1.46 1.51 2k6aA16 LYS 16 HD2 0.06 0.03 0.14 -0.04 1.69 1.87 2k6aA16 LYS 16 HD3 0.04 0.05 -0.15 -0.04 1.68 1.58 2k6aA16 LYS 16 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 2k6aA16 LYS 16 HE3 0.02 -0.01 0.02 -0.04 2.99 2.99 2k6aA16 PRO 17 HA 0.12 0.22 0.69 -0.51 4.44 4.95 2k6aA16 PRO 17 HB2 0.06 0.03 0.10 -0.04 2.28 2.44 2k6aA16 PRO 17 HB3 0.06 -0.13 0.19 -0.04 2.02 2.11 2k6aA16 PRO 17 HG2 0.06 0.26 0.26 -0.04 2.03 2.57 2k6aA16 PRO 17 HG3 0.05 -0.25 0.16 -0.04 2.03 1.95 2k6aA16 PRO 17 HD2 0.10 0.19 0.30 -0.04 3.68 4.23 2k6aA16 PRO 17 HD3 0.07 0.28 0.32 -0.04 3.65 4.29 2k6aA16 TYR 18 H 0.20 0.93 0.39 -0.55 8.29 9.26 2k6aA16 TYR 18 HA 0.01 0.19 0.94 -0.75 4.56 4.95 2k6aA16 TYR 18 HB2 0.01 -0.06 -0.05 -0.04 3.06 2.91 2k6aA16 TYR 18 HB3 -0.01 -0.05 -0.14 -0.04 2.98 2.74 2k6aA16 TYR 18 HD2 0.00 -0.02 -0.55 -0.04 7.15 6.54 2k6aA16 TYR 18 HE2 0.00 -0.00 -0.18 -0.04 6.85 6.63 2k6aA16 CYS 19 H -0.03 0.63 0.21 -0.55 8.50 8.76 2k6aA16 CYS 19 HA 0.03 0.15 0.69 -0.75 4.58 4.70 2k6aA16 CYS 19 HB2 -0.00 0.05 0.19 -0.04 2.97 3.16 2k6aA16 CYS 19 HB3 0.02 -0.01 -0.07 -0.04 2.97 2.86 2k6aA16 CYS 20 H 0.04 0.74 0.29 -0.55 8.50 9.01 2k6aA16 CYS 20 HA -0.01 -0.03 0.33 -0.75 4.58 4.11 2k6aA16 CYS 20 HB2 0.03 0.13 0.08 -0.04 2.97 3.17 2k6aA16 CYS 20 HB3 0.01 -0.03 -0.21 -0.04 2.97 2.70 2k6aA16 GLN 21 H -0.02 0.51 -0.02 -0.55 8.47 8.39 2k6aA16 GLN 21 HA 0.02 0.09 0.80 -0.75 4.36 4.52 2k6aA16 GLN 21 HB2 0.06 -0.02 0.20 -0.04 2.15 2.34 2k6aA16 GLN 21 HB3 0.05 0.02 0.03 -0.04 2.02 2.09 2k6aA16 GLN 21 HG2 0.05 0.01 0.04 -0.04 2.40 2.45 2k6aA16 GLN 21 HG3 0.16 0.00 0.05 -0.04 2.39 2.56 2k6aA16 GLN 21 HE21 0.04 -0.14 -0.22 -0.04 6.97 6.61 2k6aA16 GLN 21 HE22 0.05 0.04 -0.20 -0.04 7.69 7.53 2k6aA16 SER 22 H 0.01 0.22 0.10 -0.55 8.46 8.24 2k6aA16 SER 22 HA -0.01 0.08 0.44 -0.75 4.49 4.24 2k6aA16 SER 22 HB2 0.00 -0.02 -0.07 -0.04 3.95 3.82 2k6aA16 SER 22 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.84 2k6aA16 MET 23 H -0.00 0.70 0.26 -0.55 8.47 8.88 2k6aA16 MET 23 HA 0.02 0.12 0.61 -0.75 4.52 4.52 2k6aA16 MET 23 HB2 0.01 -0.21 0.26 -0.04 2.15 2.16 2k6aA16 MET 23 HB3 0.02 0.01 0.05 -0.04 2.03 2.07 2k6aA16 MET 23 HG2 0.00 0.12 0.07 -0.04 2.63 2.78 2k6aA16 MET 23 HG3 0.02 -0.05 -0.01 -0.04 2.56 2.47 2k6aA16 MET 23 HE3 0.11 0.02 -0.02 -0.04 2.10 2.16 2k6aA16 SER 24 H 0.01 0.32 0.21 -0.55 8.46 8.46 2k6aA16 SER 24 HA 0.01 -0.01 0.32 -0.75 4.49 4.05 2k6aA16 SER 24 HB2 0.01 0.02 0.12 -0.04 3.95 4.05 2k6aA16 SER 24 HB3 0.01 0.03 0.08 -0.04 3.93 4.00 2k6aA16 GLY 25 H 0.00 0.15 0.16 -0.55 8.43 8.20 2k6aA16 GLY 25 HA2 0.00 0.03 0.39 -0.51 4.01 3.93 2k6aA16 GLY 25 HA3 0.01 0.23 0.92 -0.51 4.01 4.66 2k6aA16 SER 26 H 0.01 0.26 -0.28 -0.55 8.46 7.90 2k6aA16 SER 26 HA 0.00 0.16 0.52 -0.75 4.49 4.42 2k6aA16 SER 26 HB2 0.01 -0.06 -0.02 -0.04 3.95 3.83 2k6aA16 SER 26 HB3 0.01 0.04 0.06 -0.04 3.93 3.99 2k6aA16 ALA 27 H 0.00 0.41 0.00 -0.55 8.40 8.26 2k6aA16 ALA 27 HA -0.00 -0.02 0.19 -0.75 4.34 3.76 2k6aA16 ALA 27 HB3 -0.00 0.03 -0.13 -0.04 1.41 1.26 2k6aA16 SER 28 H -0.00 0.02 -0.31 -0.55 8.46 7.62 2k6aA16 SER 28 HA -0.01 0.20 0.72 -0.75 4.49 4.65 2k6aA16 SER 28 HB2 -0.01 -0.05 -0.07 -0.04 3.95 3.78 2k6aA16 SER 28 HB3 -0.01 0.06 -0.01 -0.04 3.93 3.93 2k6aA16 LEU 29 H -0.03 0.41 0.12 -0.55 8.37 8.32 2k6aA16 LEU 29 HA -0.03 0.12 0.65 -0.75 4.35 4.34 2k6aA16 LEU 29 HB2 -0.02 0.12 -0.03 -0.04 1.64 1.68 2k6aA16 LEU 29 HB3 -0.02 -0.18 0.09 -0.04 1.64 1.49 2k6aA16 LEU 29 HG -0.00 -0.06 -0.22 -0.04 1.64 1.31 2k6aA16 LEU 29 HD13 -0.01 0.03 -0.28 -0.04 0.93 0.63 2k6aA16 LEU 29 HD23 -0.00 -0.02 -0.19 -0.04 0.89 0.65 2k6aA16 GLY 30 H -0.07 0.61 0.12 -0.55 8.43 8.54 2k6aA16 GLY 30 HA2 -0.43 0.04 0.59 -0.51 4.01 3.69 2k6aA16 GLY 30 HA3 -0.25 0.06 0.37 -0.51 4.01 3.68 2k6aA16 CYS 31 H -0.26 0.68 0.14 -0.55 8.50 8.50 2k6aA16 CYS 31 HA -0.09 0.07 0.47 -0.75 4.58 4.27 2k6aA16 CYS 31 HB2 0.02 0.00 -0.02 -0.04 2.97 2.94 2k6aA16 CYS 31 HB3 -0.02 -0.05 -0.14 -0.04 2.97 2.72 2k6aA16 VAL 32 H -0.08 0.74 0.19 -0.55 8.24 8.54 2k6aA16 VAL 32 HA -0.08 0.10 0.80 -0.75 4.13 4.20 2k6aA16 VAL 32 HB 0.01 -0.08 0.04 -0.04 2.12 2.04 2k6aA16 VAL 32 HG13 0.06 0.03 0.07 -0.04 0.97 1.09 2k6aA16 VAL 32 HG23 0.21 0.04 -0.07 -0.04 0.95 1.08 2k6aA16 VAL 33 H -0.22 0.19 -0.02 -0.55 8.24 7.64 2k6aA16 VAL 33 HA -0.50 0.04 0.54 -0.75 4.13 3.46 2k6aA16 VAL 33 HB -0.11 0.04 0.07 -0.04 2.12 2.08 2k6aA16 VAL 33 HG13 -0.03 0.04 -0.01 -0.04 0.97 0.93 2k6aA16 VAL 33 HG23 -0.28 -0.00 -0.09 -0.04 0.95 0.54 2k6aA16 GLY 34 H -0.05 0.72 0.44 -0.55 8.43 9.00 2k6aA16 GLY 34 HA2 -0.01 -0.04 0.49 -0.51 4.01 3.94 2k6aA16 GLY 34 HA3 0.01 -0.05 0.33 -0.51 4.01 3.79 2k6aA16 VAL 35 H -0.00 0.03 0.09 -0.55 8.24 7.80 2k6aA16 VAL 35 HA 0.01 0.27 0.79 -0.75 4.13 4.44 2k6aA16 VAL 35 HB 0.00 -0.43 0.24 -0.04 2.12 1.88 2k6aA16 VAL 35 HG13 0.00 0.05 -0.03 -0.04 0.97 0.95 2k6aA16 VAL 35 HG23 -0.01 0.00 -0.02 -0.04 0.95 0.89 2k6aA16 ILE 36 H 0.00 0.17 0.10 -0.55 8.25 7.97 2k6aA16 ILE 36 HA 0.01 0.04 0.32 -0.75 4.18 3.79 2k6aA16 ILE 36 HB 0.00 0.02 0.14 -0.04 1.89 2.01 2k6aA16 ILE 36 HG12 0.00 0.04 0.05 -0.04 1.49 1.54 2k6aA16 ILE 36 HG13 0.01 -0.05 0.05 -0.04 1.21 1.17 2k6aA16 ILE 36 HG23 0.00 0.01 -0.02 -0.04 0.93 0.88 2k6aA16 ILE 36 HD13 0.00 0.02 0.08 -0.04 0.88 0.93 2k6aA16 GLY 37 H 0.01 0.29 0.17 -0.55 8.43 8.35 2k6aA16 GLY 37 HA2 0.00 0.14 0.28 -0.51 4.01 3.92 2k6aA16 GLY 37 HA3 0.00 0.05 0.31 -0.51 4.01 3.86 2k6aA16 SER 38 H 0.01 0.26 -0.38 -0.55 8.46 7.80 2k6aA16 SER 38 HA 0.00 0.10 0.42 -0.75 4.49 4.26 2k6aA16 SER 38 HB2 0.01 -0.00 0.14 -0.04 3.95 4.06 2k6aA16 SER 38 HB3 0.00 0.02 0.00 -0.04 3.93 3.92 2k6aA16 GLN 39 H 0.00 0.27 0.17 -0.55 8.47 8.37 2k6aA16 GLN 39 HA 0.01 -0.05 0.82 -0.75 4.36 4.39 2k6aA16 GLN 39 HB2 0.00 0.13 0.15 -0.04 2.15 2.39 2k6aA16 GLN 39 HB3 0.00 -0.00 0.24 -0.04 2.02 2.22 2k6aA16 GLN 39 HG2 0.00 -0.00 0.00 -0.04 2.40 2.37 2k6aA16 GLN 39 HG3 0.01 -0.05 -0.03 -0.04 2.39 2.28 2k6aA16 GLN 39 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 2k6aA16 GLN 39 HE22 0.00 -0.02 0.04 -0.04 7.69 7.67 2k6aA16 CYS 40 H 0.01 0.23 -0.40 -0.55 8.50 7.79 2k6aA16 CYS 40 HA 0.02 0.06 0.39 -0.75 4.58 4.30 2k6aA16 CYS 40 HB2 0.02 0.03 -0.13 -0.04 2.97 2.86 2k6aA16 CYS 40 HB3 0.02 0.06 0.01 -0.04 2.97 3.01 2k6aA16 GLY 41 H 0.02 0.12 0.12 -0.55 8.43 8.14 2k6aA16 GLY 41 HA2 0.01 0.39 0.51 -0.51 4.01 4.41 2k6aA16 GLY 41 HA3 0.01 -0.05 0.34 -0.51 4.01 3.81 2k6aA16 ALA 42 H 0.02 0.40 -0.45 -0.55 8.40 7.82 2k6aA16 ALA 42 HA 0.01 0.12 0.54 -0.75 4.34 4.26 2k6aA16 ALA 42 HB3 0.02 0.03 -0.20 -0.04 1.41 1.22 2k6aA16 SER 43 H 0.01 0.18 0.16 -0.55 8.46 8.26 2k6aA16 SER 43 HA 0.01 0.14 0.60 -0.75 4.49 4.49 2k6aA16 SER 43 HB2 0.01 -0.03 -0.03 -0.04 3.95 3.86 2k6aA16 SER 43 HB3 0.01 0.05 0.07 -0.04 3.93 4.02 2k6aA16 VAL 44 H 0.02 0.21 0.20 -0.55 8.24 8.12 2k6aA16 VAL 44 HA 0.04 0.18 0.98 -0.75 4.13 4.58 2k6aA16 VAL 44 HB 0.02 0.03 0.12 -0.04 2.12 2.25 2k6aA16 VAL 44 HG13 0.05 0.01 -0.17 -0.04 0.97 0.81 2k6aA16 VAL 44 HG23 0.02 0.01 -0.04 -0.04 0.95 0.91 2k6aA16 LYS 45 H 0.08 0.79 0.38 -0.55 8.42 9.10 2k6aA16 LYS 45 HA 0.01 0.27 0.89 -0.75 4.32 4.74 2k6aA16 LYS 45 HB2 0.04 0.02 0.03 -0.04 1.87 1.91 2k6aA16 LYS 45 HB3 -0.02 -0.26 0.09 -0.04 1.79 1.57 2k6aA16 LYS 45 HG2 -0.01 0.09 -0.04 -0.04 1.46 1.46 2k6aA16 LYS 45 HG3 0.01 0.07 -0.46 -0.04 1.46 1.04 2k6aA16 LYS 45 HD2 0.00 0.06 -0.12 -0.04 1.69 1.59 2k6aA16 LYS 45 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.56 2k6aA16 LYS 45 HE2 -0.00 0.01 -0.09 -0.04 2.99 2.86 2k6aA16 LYS 45 HE3 -0.01 -0.14 -0.08 -0.04 2.99 2.71 2k6aA16 CYS 46 H -0.03 0.07 0.09 -0.55 8.50 8.08 2k6aA16 CYS 46 HA 0.04 0.57 1.05 -0.75 4.58 5.48 2k6aA16 CYS 46 HB2 -0.05 -0.11 0.13 -0.04 2.97 2.90 2k6aA16 CYS 46 HB3 0.05 0.12 -0.16 -0.04 2.97 2.94 2k6aA16 CYS 47 H -0.20 0.51 0.13 -0.55 8.50 8.39 2k6aA16 CYS 47 HA -0.07 0.19 1.04 -0.75 4.58 4.99 2k6aA16 CYS 47 HB2 -0.90 0.09 -0.23 -0.04 2.97 1.88 2k6aA16 CYS 47 HB3 -0.23 -0.13 -0.20 -0.04 2.97 2.38 2k6aA16 LYS 48 H -0.12 0.13 -0.07 -0.55 8.42 7.81 2k6aA16 LYS 48 HA -0.13 0.30 0.95 -0.75 4.32 4.68 2k6aA16 LYS 48 HB2 -0.16 0.03 -0.31 -0.04 1.87 1.40 2k6aA16 LYS 48 HB3 -0.04 -0.11 0.17 -0.04 1.79 1.77 2k6aA16 LYS 48 HG2 -0.05 -0.03 -0.14 -0.04 1.46 1.21 2k6aA16 LYS 48 HG3 -0.12 0.08 -0.01 -0.04 1.46 1.37 2k6aA16 LYS 48 HD2 -0.10 -0.01 0.01 -0.04 1.69 1.55 2k6aA16 LYS 48 HD3 -0.04 -0.13 0.05 -0.04 1.68 1.52 2k6aA16 LYS 48 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2k6aA16 LYS 48 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.90 2k6aA16 ASP 49 H -0.03 0.17 0.14 -0.55 8.40 8.13 2k6aA16 ASP 49 HA -0.01 0.08 0.33 -0.75 4.63 4.28 2k6aA16 ASP 49 HB2 0.01 0.25 -0.31 -0.04 2.71 2.63 2k6aA16 ASP 49 HB3 0.02 0.00 0.13 -0.04 2.70 2.81 2k6aA16 ASP 50 H 0.06 0.12 0.08 -0.55 8.40 8.11 2k6aA16 ASP 50 HA 0.03 0.17 0.35 -0.75 4.63 4.42 2k6aA16 ASP 50 HB2 0.03 -0.01 0.07 -0.04 2.71 2.76 2k6aA16 ASP 50 HB3 0.04 0.05 0.03 -0.04 2.70 2.79 2k6aA16 VAL 51 H 0.07 0.39 -0.76 -0.55 8.24 7.40 2k6aA16 VAL 51 HA 0.10 0.06 0.27 -0.75 4.13 3.81 2k6aA16 VAL 51 HB 0.24 0.10 0.04 -0.04 2.12 2.46 2k6aA16 VAL 51 HG13 0.04 0.03 -0.09 -0.04 0.97 0.91 2k6aA16 VAL 51 HG23 0.10 0.01 -0.02 -0.04 0.95 1.00 2k6aA16 THR 52 H 0.03 0.11 -0.21 -0.55 8.28 7.66 2k6aA16 THR 52 HA 0.02 0.25 0.75 -0.75 4.39 4.66 2k6aA16 THR 52 HB 0.01 0.01 0.17 -0.04 4.32 4.46 2k6aA16 THR 52 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 2k6aA16 ASN 53 H 0.03 0.32 -0.75 -0.55 8.53 7.58 2k6aA16 ASN 53 HA 0.01 0.24 0.92 -0.75 4.76 5.18 2k6aA16 ASN 53 HB2 0.01 -0.03 -0.18 -0.04 2.88 2.64 2k6aA16 ASN 53 HB3 0.02 -0.28 0.20 -0.04 2.79 2.68 2k6aA16 ASN 53 HD21 0.01 -0.08 0.00 -0.04 7.03 6.92 2k6aA16 ASN 53 HD22 0.01 0.03 -0.01 -0.04 7.74 7.72 2k6aA16 THR 54 H 0.02 0.08 0.11 -0.55 8.28 7.94 2k6aA16 THR 54 HA 0.02 0.24 0.82 -0.75 4.39 4.72 2k6aA16 THR 54 HB 0.02 -0.02 0.25 -0.04 4.32 4.53 2k6aA16 THR 54 HG23 0.02 0.01 0.06 -0.04 1.22 1.27 2k6aA16 GLY 55 H 0.03 0.33 -0.31 -0.55 8.43 7.93 2k6aA16 GLY 55 HA2 0.04 0.10 0.73 -0.51 4.01 4.37 2k6aA16 GLY 55 HA3 0.04 -0.03 0.18 -0.51 4.01 3.69 2k6aA16 ASN 56 H 0.04 -0.04 0.07 -0.55 8.53 8.05 2k6aA16 ASN 56 HA 0.01 0.19 0.47 -0.75 4.76 4.67 2k6aA16 ASN 56 HB2 0.02 0.09 -0.24 -0.04 2.88 2.71 2k6aA16 ASN 56 HB3 0.02 -0.07 0.03 -0.04 2.79 2.72 2k6aA16 ASN 56 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 2k6aA16 ASN 56 HD22 0.01 -0.00 0.00 -0.04 7.74 7.71 2k6aA16 SER 57 H 0.04 0.06 0.19 -0.55 8.46 8.20 2k6aA16 SER 57 HA 0.03 0.22 0.79 -0.75 4.49 4.78 2k6aA16 SER 57 HB2 0.02 0.04 -0.02 -0.04 3.95 3.95 2k6aA16 SER 57 HB3 0.00 0.06 0.09 -0.04 3.93 4.04 2k6aA16 PHE 58 H 0.14 -0.04 0.14 -0.55 8.34 8.03 2k6aA16 PHE 58 HA -0.04 0.29 0.91 -0.75 4.62 5.02 2k6aA16 PHE 58 HB2 -0.01 -0.04 -0.12 -0.04 3.15 2.94 2k6aA16 PHE 58 HB3 -0.01 -0.03 0.02 -0.04 3.06 3.00 2k6aA16 PHE 58 HD2 -0.02 0.07 0.03 -0.04 7.28 7.33 2k6aA16 PHE 58 HE2 -0.01 0.00 -0.08 -0.04 7.38 7.25 2k6aA16 PHE 58 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 2k6aA16 LEU 59 H -0.26 0.95 0.17 -0.55 8.37 8.68 2k6aA16 LEU 59 HA -0.03 0.18 0.88 -0.75 4.35 4.62 2k6aA16 LEU 59 HB2 -0.18 0.08 -0.12 -0.04 1.64 1.38 2k6aA16 LEU 59 HB3 0.08 -0.13 -0.02 -0.04 1.64 1.53 2k6aA16 LEU 59 HG 0.12 0.02 -0.24 -0.04 1.64 1.50 2k6aA16 LEU 59 HD13 0.08 -0.01 -0.26 -0.04 0.93 0.70 2k6aA16 LEU 59 HD23 -0.04 -0.01 -0.53 -0.04 0.89 0.27 2k6aA16 ILE 60 H -0.09 0.27 -0.03 -0.55 8.25 7.86 2k6aA16 ILE 60 HA -0.19 0.29 0.82 -0.75 4.18 4.35 2k6aA16 ILE 60 HB -0.03 0.00 0.21 -0.04 1.89 2.03 2k6aA16 ILE 60 HG12 -0.02 0.02 -0.03 -0.04 1.49 1.42 2k6aA16 ILE 60 HG13 -0.32 -0.06 -0.13 -0.04 1.21 0.66 2k6aA16 ILE 60 HG23 -0.04 -0.00 -0.10 -0.04 0.93 0.75 2k6aA16 ILE 60 HD13 0.10 0.02 -0.00 -0.04 0.88 0.96 2k6aA16 ILE 61 H -0.05 0.60 0.31 -0.55 8.25 8.56 2k6aA16 ILE 61 HA 0.00 0.14 0.51 -0.75 4.18 4.08 2k6aA16 ILE 61 HB 0.01 -0.38 0.13 -0.04 1.89 1.61 2k6aA16 ILE 61 HG12 0.07 0.29 0.07 -0.04 1.49 1.88 2k6aA16 ILE 61 HG13 0.01 0.04 0.00 -0.04 1.21 1.23 2k6aA16 ILE 61 HG23 0.10 0.01 -0.16 -0.04 0.93 0.83 2k6aA16 ILE 61 HD13 0.11 -0.03 -0.11 -0.04 0.88 0.81 2k6aA16 ASN 62 H -0.00 0.03 0.20 -0.55 8.53 8.21 2k6aA16 ASN 62 HA -0.01 0.32 0.89 -0.75 4.76 5.21 2k6aA16 ASN 62 HB2 -0.00 0.03 0.09 -0.04 2.88 2.95 2k6aA16 ASN 62 HB3 -0.01 -0.09 0.07 -0.04 2.79 2.72 2k6aA16 ASN 62 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 2k6aA16 ASN 62 HD22 -0.00 0.06 0.03 -0.04 7.74 7.79 2k6aA16 ALA 63 H -0.01 -0.01 -0.08 -0.55 8.40 7.75 2k6aA16 ALA 63 HA -0.03 -0.07 0.25 -0.75 4.34 3.72 2k6aA16 ALA 63 HB3 -0.02 0.09 -0.04 -0.04 1.41 1.39 2k6aA16 ALA 64 H -0.02 -0.09 -0.30 -0.55 8.40 7.45 2k6aA16 ALA 64 HA -0.02 0.28 0.40 -0.75 4.34 4.25 2k6aA16 ALA 64 HB3 -0.01 0.02 0.03 -0.04 1.41 1.42 2k6aA16 ASN 65 H -0.02 -0.11 -0.17 -0.55 8.53 7.69 2k6aA16 ASN 65 HA 0.05 0.38 0.83 -0.75 4.76 5.26 2k6aA16 ASN 65 HB2 -0.02 -0.17 0.14 -0.04 2.88 2.79 2k6aA16 ASN 65 HB3 0.04 0.07 0.24 -0.04 2.79 3.09 2k6aA16 ASN 65 HD21 -0.01 -0.16 0.05 -0.04 7.03 6.86 2k6aA16 ASN 65 HD22 0.00 0.15 -0.03 -0.04 7.74 7.81 2k6aA16 CYS 66 H -0.05 0.26 -0.64 -0.55 8.50 7.53 2k6aA16 CYS 66 HA -0.11 0.08 0.97 -0.75 4.58 4.77 2k6aA16 CYS 66 HB2 -0.08 -0.21 -0.02 -0.04 2.97 2.61 2k6aA16 CYS 66 HB3 -0.07 0.23 0.02 -0.04 2.97 3.11 2k6aA16 VAL 67 H -0.31 0.71 0.36 -0.55 8.24 8.45 2k6aA16 VAL 67 HA -0.30 0.21 0.64 -0.75 4.13 3.93 2k6aA16 VAL 67 HB -1.54 -0.04 0.05 -0.04 2.12 0.55 2k6aA16 VAL 67 HG13 -0.31 -0.02 -0.05 -0.04 0.97 0.55 2k6aA16 VAL 67 HG23 -0.37 0.01 0.07 -0.04 0.95 0.62 2k6aA16 ALA 68 H -0.14 -0.02 -0.14 -0.55 8.40 7.55 2k6aA16 ALA 68 HA -0.08 0.33 0.74 -0.75 4.34 4.57 2k6aA16 ALA 68 HB3 -0.05 -0.04 0.04 -0.04 1.41 1.31