============================================================================= 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 1.221 -1.706 10.766 -99.200 -91.000 TYR 18 0.840 2.017 -2.874 1.405 -99.200 -91.000 PHE 58 1.000 -4.240 -4.049 -7.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6aA8 SER 1 HA -0.00 -0.09 0.15 -0.75 4.49 3.80 2k6aA8 SER 1 HB2 0.00 -0.03 -0.11 -0.04 3.95 3.77 2k6aA8 SER 1 HB3 -0.00 -0.01 -0.06 -0.04 3.93 3.81 2k6aA8 ALA 2 H -0.00 0.11 -0.04 -0.55 8.40 7.93 2k6aA8 ALA 2 HA -0.00 0.34 0.82 -0.75 4.34 4.74 2k6aA8 ALA 2 HB3 -0.00 -0.02 -0.05 -0.04 1.41 1.30 2k6aA8 THR 3 H 0.00 0.52 0.10 -0.55 8.28 8.35 2k6aA8 THR 3 HA -0.00 0.04 0.45 -0.75 4.39 4.13 2k6aA8 THR 3 HB -0.00 -0.06 -0.03 -0.04 4.32 4.19 2k6aA8 THR 3 HG23 -0.00 -0.00 -0.00 -0.04 1.22 1.17 2k6aA8 THR 4 H -0.00 0.14 0.13 -0.55 8.28 8.00 2k6aA8 THR 4 HA -0.00 0.23 0.68 -0.75 4.39 4.54 2k6aA8 THR 4 HB -0.00 -0.04 0.17 -0.04 4.32 4.41 2k6aA8 THR 4 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.06 2k6aA8 ILE 5 H -0.00 0.50 0.26 -0.55 8.25 8.46 2k6aA8 ILE 5 HA -0.01 0.02 0.61 -0.75 4.18 4.05 2k6aA8 ILE 5 HB -0.01 -0.04 0.02 -0.04 1.89 1.82 2k6aA8 ILE 5 HG12 -0.02 0.08 -0.41 -0.04 1.49 1.10 2k6aA8 ILE 5 HG13 -0.02 0.07 -0.27 -0.04 1.21 0.95 2k6aA8 ILE 5 HG23 -0.01 0.09 0.17 -0.04 0.93 1.15 2k6aA8 ILE 5 HD13 -0.04 -0.04 -0.08 -0.04 0.88 0.68 2k6aA8 GLY 6 H -0.01 0.15 0.03 -0.55 8.43 8.06 2k6aA8 GLY 6 HA2 -0.01 0.03 0.81 -0.51 4.01 4.34 2k6aA8 GLY 6 HA3 -0.01 0.14 0.33 -0.51 4.01 3.96 2k6aA8 PRO 7 HA -0.01 0.07 0.48 -0.51 4.44 4.47 2k6aA8 PRO 7 HB2 -0.01 0.07 0.25 -0.04 2.28 2.55 2k6aA8 PRO 7 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2k6aA8 PRO 7 HG2 -0.00 0.06 0.09 -0.04 2.03 2.13 2k6aA8 PRO 7 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 2k6aA8 PRO 7 HD2 -0.01 0.17 0.07 -0.04 3.68 3.88 2k6aA8 PRO 7 HD3 -0.01 0.08 0.18 -0.04 3.65 3.86 2k6aA8 ASN 8 H -0.02 0.46 0.01 -0.55 8.53 8.44 2k6aA8 ASN 8 HA -0.03 -0.05 0.36 -0.75 4.76 4.28 2k6aA8 ASN 8 HB2 -0.02 -0.00 -0.13 -0.04 2.88 2.69 2k6aA8 ASN 8 HB3 -0.01 0.26 0.22 -0.04 2.79 3.23 2k6aA8 ASN 8 HD21 0.00 -0.01 -0.15 -0.04 7.03 6.83 2k6aA8 ASN 8 HD22 0.02 0.39 -0.25 -0.04 7.74 7.85 2k6aA8 THR 9 H -0.02 0.13 0.06 -0.55 8.28 7.90 2k6aA8 THR 9 HA -0.00 0.20 0.61 -0.75 4.39 4.44 2k6aA8 THR 9 HB -0.01 0.02 -0.04 -0.04 4.32 4.25 2k6aA8 THR 9 HG23 -0.00 0.02 0.03 -0.04 1.22 1.22 2k6aA8 CYS 10 H -0.00 0.03 -0.22 -0.55 8.50 7.76 2k6aA8 CYS 10 HA 0.02 0.21 0.75 -0.75 4.58 4.81 2k6aA8 CYS 10 HB2 0.03 0.22 0.08 -0.04 2.97 3.26 2k6aA8 CYS 10 HB3 0.06 -0.01 0.02 -0.04 2.97 3.00 2k6aA8 SER 11 H 0.02 0.30 -0.27 -0.55 8.46 7.97 2k6aA8 SER 11 HA 0.02 0.14 0.43 -0.75 4.49 4.34 2k6aA8 SER 11 HB2 0.01 -0.03 0.20 -0.04 3.95 4.10 2k6aA8 SER 11 HB3 0.01 0.04 0.07 -0.04 3.93 4.01 2k6aA8 ILE 12 H 0.07 0.71 -0.55 -0.55 8.25 7.93 2k6aA8 ILE 12 HA 0.04 0.16 0.89 -0.75 4.18 4.51 2k6aA8 ILE 12 HB 0.19 -0.02 0.07 -0.04 1.89 2.09 2k6aA8 ILE 12 HG12 0.06 0.03 -0.12 -0.04 1.49 1.42 2k6aA8 ILE 12 HG13 0.05 -0.02 -0.76 -0.04 1.21 0.44 2k6aA8 ILE 12 HG23 0.07 -0.01 -0.07 -0.04 0.93 0.88 2k6aA8 ILE 12 HD13 0.07 -0.01 -0.10 -0.04 0.88 0.80 2k6aA8 ASP 13 H 0.01 0.20 0.01 -0.55 8.40 8.07 2k6aA8 ASP 13 HA -0.02 0.05 0.34 -0.75 4.63 4.25 2k6aA8 ASP 13 HB2 -0.05 0.01 -0.07 -0.04 2.71 2.56 2k6aA8 ASP 13 HB3 -0.12 0.07 0.01 -0.04 2.70 2.61 2k6aA8 ASP 14 H -0.11 0.15 0.22 -0.55 8.40 8.11 2k6aA8 ASP 14 HA 0.00 0.21 0.76 -0.75 4.63 4.85 2k6aA8 ASP 14 HB2 -0.03 -0.00 -0.11 -0.04 2.71 2.53 2k6aA8 ASP 14 HB3 -0.06 -0.02 0.09 -0.04 2.70 2.67 2k6aA8 TYR 15 H 0.08 0.51 0.02 -0.55 8.29 8.35 2k6aA8 TYR 15 HA 0.04 0.08 0.65 -0.75 4.56 4.58 2k6aA8 TYR 15 HB2 0.02 0.21 0.20 -0.04 3.06 3.45 2k6aA8 TYR 15 HB3 0.03 -0.08 -0.05 -0.04 2.98 2.83 2k6aA8 TYR 15 HD2 0.04 0.02 -0.16 -0.04 7.15 7.00 2k6aA8 TYR 15 HE2 0.02 0.03 -0.01 -0.04 6.85 6.85 2k6aA8 LYS 16 H 0.26 0.35 0.25 -0.55 8.42 8.72 2k6aA8 LYS 16 HA -0.02 0.14 0.66 -0.75 4.32 4.34 2k6aA8 LYS 16 HB2 0.16 0.10 0.23 -0.04 1.87 2.32 2k6aA8 LYS 16 HB3 -0.37 -0.00 0.02 -0.04 1.79 1.40 2k6aA8 LYS 16 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.37 2k6aA8 LYS 16 HG3 -0.00 0.02 -0.06 -0.04 1.46 1.37 2k6aA8 LYS 16 HD2 0.12 0.11 0.15 -0.04 1.69 2.03 2k6aA8 LYS 16 HD3 0.11 -0.06 0.06 -0.04 1.68 1.75 2k6aA8 LYS 16 HE2 0.03 -0.04 0.01 -0.04 2.99 2.95 2k6aA8 LYS 16 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.93 2k6aA8 PRO 17 HA -0.04 0.27 0.68 -0.51 4.44 4.84 2k6aA8 PRO 17 HB2 -0.07 0.03 0.01 -0.04 2.28 2.21 2k6aA8 PRO 17 HB3 -0.05 -0.07 0.09 -0.04 2.02 1.96 2k6aA8 PRO 17 HG2 -0.13 0.07 0.22 -0.04 2.03 2.15 2k6aA8 PRO 17 HG3 -0.06 -0.18 0.19 -0.04 2.03 1.93 2k6aA8 PRO 17 HD2 -0.17 0.12 0.29 -0.04 3.68 3.87 2k6aA8 PRO 17 HD3 -0.06 0.25 0.29 -0.04 3.65 4.09 2k6aA8 TYR 18 H 0.08 0.88 0.39 -0.55 8.29 9.09 2k6aA8 TYR 18 HA 0.01 0.15 0.89 -0.75 4.56 4.86 2k6aA8 TYR 18 HB2 -0.01 -0.05 -0.06 -0.04 3.06 2.90 2k6aA8 TYR 18 HB3 0.02 -0.00 -0.38 -0.04 2.98 2.57 2k6aA8 TYR 18 HD2 0.01 -0.02 -0.53 -0.04 7.15 6.56 2k6aA8 TYR 18 HE2 0.02 0.13 -0.08 -0.04 6.85 6.87 2k6aA8 CYS 19 H 0.10 0.51 0.01 -0.55 8.50 8.58 2k6aA8 CYS 19 HA 0.05 0.11 0.48 -0.75 4.58 4.46 2k6aA8 CYS 19 HB2 0.06 -0.02 0.09 -0.04 2.97 3.06 2k6aA8 CYS 19 HB3 0.03 0.02 -0.11 -0.04 2.97 2.87 2k6aA8 CYS 20 H 0.05 0.76 0.07 -0.55 8.50 8.83 2k6aA8 CYS 20 HA 0.08 0.17 0.70 -0.75 4.58 4.77 2k6aA8 CYS 20 HB2 0.05 0.03 -0.04 -0.04 2.97 2.97 2k6aA8 CYS 20 HB3 0.03 0.02 -0.02 -0.04 2.97 2.95 2k6aA8 GLN 21 H 0.06 0.68 0.33 -0.55 8.47 8.99 2k6aA8 GLN 21 HA 0.01 0.11 0.67 -0.75 4.36 4.39 2k6aA8 GLN 21 HB2 -0.00 -0.08 0.01 -0.04 2.15 2.04 2k6aA8 GLN 21 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 2k6aA8 GLN 21 HG2 0.02 0.19 0.25 -0.04 2.40 2.82 2k6aA8 GLN 21 HG3 -0.08 -0.05 0.07 -0.04 2.39 2.29 2k6aA8 GLN 21 HE21 -0.09 -0.03 -0.00 -0.04 6.97 6.81 2k6aA8 GLN 21 HE22 -0.04 0.00 -0.03 -0.04 7.69 7.57 2k6aA8 SER 22 H 0.00 0.20 0.14 -0.55 8.46 8.25 2k6aA8 SER 22 HA 0.01 0.06 0.41 -0.75 4.49 4.21 2k6aA8 SER 22 HB2 -0.00 0.04 0.21 -0.04 3.95 4.16 2k6aA8 SER 22 HB3 0.00 0.04 0.06 -0.04 3.93 3.99 2k6aA8 MET 23 H 0.02 0.29 0.21 -0.55 8.47 8.44 2k6aA8 MET 23 HA 0.01 0.21 0.83 -0.75 4.52 4.81 2k6aA8 MET 23 HB2 0.03 -0.07 0.28 -0.04 2.15 2.35 2k6aA8 MET 23 HB3 0.02 0.00 0.07 -0.04 2.03 2.09 2k6aA8 MET 23 HG2 0.04 0.01 -0.00 -0.04 2.63 2.63 2k6aA8 MET 23 HG3 0.02 0.07 -0.09 -0.04 2.56 2.51 2k6aA8 MET 23 HE3 0.05 0.03 -0.02 -0.04 2.10 2.12 2k6aA8 SER 24 H 0.01 0.03 0.15 -0.55 8.46 8.11 2k6aA8 SER 24 HA 0.00 0.26 0.63 -0.75 4.49 4.63 2k6aA8 SER 24 HB2 0.00 -0.07 0.01 -0.04 3.95 3.84 2k6aA8 SER 24 HB3 0.01 0.21 -0.01 -0.04 3.93 4.09 2k6aA8 GLY 25 H 0.01 0.14 0.21 -0.55 8.43 8.24 2k6aA8 GLY 25 HA2 -0.00 0.01 0.30 -0.51 4.01 3.81 2k6aA8 GLY 25 HA3 0.00 0.33 0.84 -0.51 4.01 4.67 2k6aA8 SER 26 H 0.00 0.04 -0.23 -0.55 8.46 7.73 2k6aA8 SER 26 HA -0.00 0.26 0.83 -0.75 4.49 4.82 2k6aA8 SER 26 HB2 0.00 0.03 0.16 -0.04 3.95 4.10 2k6aA8 SER 26 HB3 -0.00 0.07 0.03 -0.04 3.93 3.99 2k6aA8 ALA 27 H -0.00 0.00 -0.36 -0.55 8.40 7.50 2k6aA8 ALA 27 HA -0.00 0.17 0.53 -0.75 4.34 4.29 2k6aA8 ALA 27 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 2k6aA8 SER 28 H 0.00 0.14 0.18 -0.55 8.46 8.24 2k6aA8 SER 28 HA -0.01 0.17 0.60 -0.75 4.49 4.49 2k6aA8 SER 28 HB2 0.01 -0.03 -0.06 -0.04 3.95 3.83 2k6aA8 SER 28 HB3 -0.01 0.04 0.02 -0.04 3.93 3.93 2k6aA8 LEU 29 H -0.02 0.63 0.28 -0.55 8.37 8.71 2k6aA8 LEU 29 HA 0.02 0.10 1.03 -0.75 4.35 4.75 2k6aA8 LEU 29 HB2 -0.03 0.16 0.02 -0.04 1.64 1.75 2k6aA8 LEU 29 HB3 -0.01 0.02 -0.11 -0.04 1.64 1.50 2k6aA8 LEU 29 HG -0.01 0.08 -0.12 -0.04 1.64 1.55 2k6aA8 LEU 29 HD13 0.01 0.05 0.07 -0.04 0.93 1.02 2k6aA8 LEU 29 HD23 -0.01 -0.05 -0.16 -0.04 0.89 0.63 2k6aA8 GLY 30 H 0.08 0.21 0.13 -0.55 8.43 8.31 2k6aA8 GLY 30 HA2 0.22 0.24 0.93 -0.51 4.01 4.88 2k6aA8 GLY 30 HA3 0.37 0.02 0.40 -0.51 4.01 4.29 2k6aA8 CYS 31 H 0.04 0.35 0.08 -0.55 8.50 8.42 2k6aA8 CYS 31 HA 0.14 0.38 0.91 -0.75 4.58 5.25 2k6aA8 CYS 31 HB2 0.05 -0.02 -0.25 -0.04 2.97 2.71 2k6aA8 CYS 31 HB3 0.10 0.08 -0.62 -0.04 2.97 2.50 2k6aA8 VAL 32 H 0.18 0.40 0.15 -0.55 8.24 8.42 2k6aA8 VAL 32 HA 0.21 0.05 0.80 -0.75 4.13 4.43 2k6aA8 VAL 32 HB 0.12 0.15 0.02 -0.04 2.12 2.37 2k6aA8 VAL 32 HG13 0.20 -0.03 0.15 -0.04 0.97 1.24 2k6aA8 VAL 32 HG23 0.14 0.04 0.10 -0.04 0.95 1.19 2k6aA8 VAL 33 H 0.18 0.08 0.12 -0.55 8.24 8.07 2k6aA8 VAL 33 HA -0.25 0.13 0.42 -0.75 4.13 3.68 2k6aA8 VAL 33 HB 0.08 -0.02 0.07 -0.04 2.12 2.21 2k6aA8 VAL 33 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.89 2k6aA8 VAL 33 HG23 -0.17 0.04 -0.02 -0.04 0.95 0.76 2k6aA8 GLY 34 H -0.25 0.73 0.34 -0.55 8.43 8.70 2k6aA8 GLY 34 HA2 -0.02 -0.05 0.41 -0.51 4.01 3.84 2k6aA8 GLY 34 HA3 -0.07 -0.02 0.23 -0.51 4.01 3.63 2k6aA8 VAL 35 H -0.01 0.10 0.17 -0.55 8.24 7.96 2k6aA8 VAL 35 HA -0.01 0.06 0.59 -0.75 4.13 4.00 2k6aA8 VAL 35 HB -0.00 0.07 -0.09 -0.04 2.12 2.06 2k6aA8 VAL 35 HG13 0.01 0.01 -0.01 -0.04 0.97 0.93 2k6aA8 VAL 35 HG23 0.01 -0.01 0.07 -0.04 0.95 0.97 2k6aA8 ILE 36 H -0.02 0.11 0.15 -0.55 8.25 7.94 2k6aA8 ILE 36 HA -0.02 0.20 0.23 -0.75 4.18 3.84 2k6aA8 ILE 36 HB -0.01 -0.03 -0.14 -0.04 1.89 1.67 2k6aA8 ILE 36 HG12 -0.01 0.01 0.07 -0.04 1.49 1.51 2k6aA8 ILE 36 HG13 -0.01 -0.06 0.13 -0.04 1.21 1.23 2k6aA8 ILE 36 HG23 -0.02 0.05 0.07 -0.04 0.93 0.99 2k6aA8 ILE 36 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.78 2k6aA8 GLY 37 H -0.01 0.42 0.45 -0.55 8.43 8.74 2k6aA8 GLY 37 HA2 -0.00 -0.04 0.31 -0.51 4.01 3.77 2k6aA8 GLY 37 HA3 -0.00 0.01 0.36 -0.51 4.01 3.86 2k6aA8 SER 38 H -0.01 0.45 0.13 -0.55 8.46 8.49 2k6aA8 SER 38 HA -0.00 0.16 0.91 -0.75 4.49 4.80 2k6aA8 SER 38 HB2 -0.00 -0.02 -0.08 -0.04 3.95 3.80 2k6aA8 SER 38 HB3 -0.00 -0.07 -0.00 -0.04 3.93 3.82 2k6aA8 GLN 39 H -0.00 0.16 0.07 -0.55 8.47 8.15 2k6aA8 GLN 39 HA -0.00 0.24 0.69 -0.75 4.36 4.54 2k6aA8 GLN 39 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.16 2k6aA8 GLN 39 HB3 -0.00 -0.03 0.12 -0.04 2.02 2.07 2k6aA8 GLN 39 HG2 -0.00 -0.03 -0.06 -0.04 2.40 2.27 2k6aA8 GLN 39 HG3 -0.00 0.04 -0.27 -0.04 2.39 2.11 2k6aA8 GLN 39 HE21 -0.00 0.60 -0.16 -0.04 6.97 7.36 2k6aA8 GLN 39 HE22 -0.00 -0.13 -0.10 -0.04 7.69 7.42 2k6aA8 CYS 40 H -0.00 0.56 0.21 -0.55 8.50 8.72 2k6aA8 CYS 40 HA 0.00 0.05 0.66 -0.75 4.58 4.54 2k6aA8 CYS 40 HB2 0.00 0.07 0.23 -0.04 2.97 3.23 2k6aA8 CYS 40 HB3 0.01 0.01 0.08 -0.04 2.97 3.03 2k6aA8 GLY 41 H 0.00 0.17 0.16 -0.55 8.43 8.22 2k6aA8 GLY 41 HA2 -0.00 0.25 0.68 -0.51 4.01 4.42 2k6aA8 GLY 41 HA3 -0.00 -0.03 0.39 -0.51 4.01 3.85 2k6aA8 ALA 42 H 0.01 0.40 -0.61 -0.55 8.40 7.65 2k6aA8 ALA 42 HA 0.00 0.13 0.68 -0.75 4.34 4.40 2k6aA8 ALA 42 HB3 0.01 -0.03 -0.45 -0.04 1.41 0.90 2k6aA8 SER 43 H 0.01 0.25 0.16 -0.55 8.46 8.34 2k6aA8 SER 43 HA 0.01 0.03 0.43 -0.75 4.49 4.20 2k6aA8 SER 43 HB2 0.01 -0.04 0.03 -0.04 3.95 3.91 2k6aA8 SER 43 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 2k6aA8 VAL 44 H 0.01 0.17 0.30 -0.55 8.24 8.16 2k6aA8 VAL 44 HA 0.03 0.20 0.72 -0.75 4.13 4.33 2k6aA8 VAL 44 HB 0.00 -0.02 0.11 -0.04 2.12 2.17 2k6aA8 VAL 44 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 2k6aA8 VAL 44 HG23 0.01 0.04 0.07 -0.04 0.95 1.03 2k6aA8 LYS 45 H 0.05 0.74 0.43 -0.55 8.42 9.09 2k6aA8 LYS 45 HA -0.02 0.23 0.89 -0.75 4.32 4.66 2k6aA8 LYS 45 HB2 0.01 -0.09 -0.17 -0.04 1.87 1.58 2k6aA8 LYS 45 HB3 -0.03 0.15 0.01 -0.04 1.79 1.87 2k6aA8 LYS 45 HG2 0.01 -0.00 -0.59 -0.04 1.46 0.84 2k6aA8 LYS 45 HG3 0.02 -0.05 -0.10 -0.04 1.46 1.29 2k6aA8 LYS 45 HD2 -0.02 -0.10 -0.15 -0.04 1.69 1.39 2k6aA8 LYS 45 HD3 -0.01 0.08 -0.09 -0.04 1.68 1.62 2k6aA8 LYS 45 HE2 0.01 0.07 -0.12 -0.04 2.99 2.91 2k6aA8 LYS 45 HE3 0.00 -0.10 -0.11 -0.04 2.99 2.74 2k6aA8 CYS 46 H -0.12 0.31 0.14 -0.55 8.50 8.29 2k6aA8 CYS 46 HA -0.03 0.31 0.93 -0.75 4.58 5.04 2k6aA8 CYS 46 HB2 -0.49 -0.03 0.15 -0.04 2.97 2.56 2k6aA8 CYS 46 HB3 -0.15 0.06 -0.11 -0.04 2.97 2.74 2k6aA8 CYS 47 H 0.22 0.82 0.29 -0.55 8.50 9.27 2k6aA8 CYS 47 HA -0.07 0.16 1.10 -0.75 4.58 5.02 2k6aA8 CYS 47 HB2 -0.13 0.00 -0.09 -0.04 2.97 2.70 2k6aA8 CYS 47 HB3 -0.07 -0.05 -0.06 -0.04 2.97 2.75 2k6aA8 LYS 48 H 0.21 0.46 0.03 -0.55 8.42 8.57 2k6aA8 LYS 48 HA 0.21 0.20 0.93 -0.75 4.32 4.90 2k6aA8 LYS 48 HB2 0.30 0.05 0.15 -0.04 1.87 2.33 2k6aA8 LYS 48 HB3 0.09 -0.02 0.28 -0.04 1.79 2.10 2k6aA8 LYS 48 HG2 0.09 0.03 0.17 -0.04 1.46 1.71 2k6aA8 LYS 48 HG3 0.18 0.01 0.05 -0.04 1.46 1.66 2k6aA8 LYS 48 HD2 -0.15 -0.05 -0.09 -0.04 1.69 1.36 2k6aA8 LYS 48 HD3 -0.13 -0.03 0.02 -0.04 1.68 1.49 2k6aA8 LYS 48 HE2 -0.04 -0.04 0.03 -0.04 2.99 2.90 2k6aA8 LYS 48 HE3 0.01 0.03 0.05 -0.04 2.99 3.04 2k6aA8 ASP 49 H 0.03 0.13 -0.24 -0.55 8.40 7.77 2k6aA8 ASP 49 HA -0.02 0.16 0.71 -0.75 4.63 4.72 2k6aA8 ASP 49 HB2 -0.18 -0.05 -0.01 -0.04 2.71 2.42 2k6aA8 ASP 49 HB3 -0.16 0.11 -0.10 -0.04 2.70 2.51 2k6aA8 ASP 50 H -0.04 0.12 0.12 -0.55 8.40 8.05 2k6aA8 ASP 50 HA 0.00 0.18 0.75 -0.75 4.63 4.81 2k6aA8 ASP 50 HB2 -0.01 0.03 0.10 -0.04 2.71 2.78 2k6aA8 ASP 50 HB3 -0.03 -0.02 0.22 -0.04 2.70 2.84 2k6aA8 VAL 51 H 0.03 0.30 0.03 -0.55 8.24 8.05 2k6aA8 VAL 51 HA 0.02 0.15 0.99 -0.75 4.13 4.54 2k6aA8 VAL 51 HB 0.11 -0.03 -0.20 -0.04 2.12 1.96 2k6aA8 VAL 51 HG13 0.11 0.03 0.05 -0.04 0.97 1.12 2k6aA8 VAL 51 HG23 0.10 0.00 -0.09 -0.04 0.95 0.92 2k6aA8 THR 52 H 0.01 0.16 -0.01 -0.55 8.28 7.90 2k6aA8 THR 52 HA 0.01 0.20 0.83 -0.75 4.39 4.68 2k6aA8 THR 52 HB 0.00 -0.01 0.01 -0.04 4.32 4.28 2k6aA8 THR 52 HG23 0.01 0.01 0.07 -0.04 1.22 1.27 2k6aA8 ASN 53 H 0.01 0.05 0.03 -0.55 8.53 8.08 2k6aA8 ASN 53 HA 0.02 0.20 0.38 -0.75 4.76 4.61 2k6aA8 ASN 53 HB2 0.01 0.07 -0.30 -0.04 2.88 2.62 2k6aA8 ASN 53 HB3 0.01 -0.00 0.03 -0.04 2.79 2.79 2k6aA8 ASN 53 HD21 0.01 0.04 -0.00 -0.04 7.03 7.04 2k6aA8 ASN 53 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 2k6aA8 THR 54 H 0.02 0.24 0.02 -0.55 8.28 8.02 2k6aA8 THR 54 HA 0.05 0.10 0.39 -0.75 4.39 4.17 2k6aA8 THR 54 HB 0.04 0.08 -0.17 -0.04 4.32 4.23 2k6aA8 THR 54 HG23 0.06 0.01 -0.02 -0.04 1.22 1.23 2k6aA8 GLY 55 H 0.00 -0.02 -0.99 -0.55 8.43 6.87 2k6aA8 GLY 55 HA2 -0.04 -0.00 0.26 -0.51 4.01 3.72 2k6aA8 GLY 55 HA3 -0.07 0.08 0.50 -0.51 4.01 4.00 2k6aA8 ASN 56 H -0.06 0.31 0.19 -0.55 8.53 8.42 2k6aA8 ASN 56 HA 0.01 0.22 0.89 -0.75 4.76 5.12 2k6aA8 ASN 56 HB2 -0.02 0.01 0.07 -0.04 2.88 2.90 2k6aA8 ASN 56 HB3 0.03 -0.28 0.29 -0.04 2.79 2.78 2k6aA8 ASN 56 HD21 -0.00 -0.00 -0.00 -0.04 7.03 6.99 2k6aA8 ASN 56 HD22 0.01 0.01 -0.00 -0.04 7.74 7.72 2k6aA8 SER 57 H 0.11 0.07 0.21 -0.55 8.46 8.29 2k6aA8 SER 57 HA 0.08 0.22 0.88 -0.75 4.49 4.92 2k6aA8 SER 57 HB2 0.16 0.02 -0.02 -0.04 3.95 4.06 2k6aA8 SER 57 HB3 0.08 0.04 0.10 -0.04 3.93 4.11 2k6aA8 PHE 58 H 0.15 -0.01 0.24 -0.55 8.34 8.17 2k6aA8 PHE 58 HA 0.02 0.15 0.46 -0.75 4.62 4.50 2k6aA8 PHE 58 HB2 0.02 -0.04 0.10 -0.04 3.15 3.19 2k6aA8 PHE 58 HB3 0.01 0.10 -0.26 -0.04 3.06 2.87 2k6aA8 PHE 58 HD2 0.01 -0.07 -0.16 -0.04 7.28 7.02 2k6aA8 PHE 58 HE2 -0.00 -0.08 -0.06 -0.04 7.38 7.20 2k6aA8 PHE 58 HZ -0.01 -0.02 -0.10 -0.04 7.32 7.15 2k6aA8 LEU 59 H 0.05 0.13 0.02 -0.55 8.37 8.02 2k6aA8 LEU 59 HA -0.28 0.10 0.75 -0.75 4.35 4.16 2k6aA8 LEU 59 HB2 -0.03 0.17 0.13 -0.04 1.64 1.87 2k6aA8 LEU 59 HB3 -0.17 0.01 -0.08 -0.04 1.64 1.36 2k6aA8 LEU 59 HG -0.03 0.03 -0.54 -0.04 1.64 1.06 2k6aA8 LEU 59 HD13 0.15 0.02 0.00 -0.04 0.93 1.06 2k6aA8 LEU 59 HD23 -0.04 0.04 -0.04 -0.04 0.89 0.81 2k6aA8 ILE 60 H -0.29 0.19 0.18 -0.55 8.25 7.78 2k6aA8 ILE 60 HA -0.19 0.27 1.13 -0.75 4.18 4.63 2k6aA8 ILE 60 HB -0.21 -0.02 0.15 -0.04 1.89 1.78 2k6aA8 ILE 60 HG12 -0.09 -0.02 -0.11 -0.04 1.49 1.23 2k6aA8 ILE 60 HG13 -0.68 0.03 -0.33 -0.04 1.21 0.20 2k6aA8 ILE 60 HG23 -0.08 0.00 -0.17 -0.04 0.93 0.65 2k6aA8 ILE 60 HD13 -0.28 0.01 -0.06 -0.04 0.88 0.51 2k6aA8 ILE 61 H -0.10 0.79 0.38 -0.55 8.25 8.76 2k6aA8 ILE 61 HA -0.13 0.15 0.92 -0.75 4.18 4.37 2k6aA8 ILE 61 HB -0.15 0.00 -0.04 -0.04 1.89 1.66 2k6aA8 ILE 61 HG12 -0.40 -0.04 -0.17 -0.04 1.49 0.84 2k6aA8 ILE 61 HG13 -0.28 -0.08 -0.47 -0.04 1.21 0.34 2k6aA8 ILE 61 HG23 -0.14 0.02 -0.05 -0.04 0.93 0.73 2k6aA8 ILE 61 HD13 -0.74 0.01 -0.16 -0.04 0.88 -0.06 2k6aA8 ASN 62 H -0.07 0.15 0.19 -0.55 8.53 8.26 2k6aA8 ASN 62 HA -0.03 0.19 0.89 -0.75 4.76 5.06 2k6aA8 ASN 62 HB2 -0.03 0.10 0.12 -0.04 2.88 3.02 2k6aA8 ASN 62 HB3 -0.02 -0.11 0.12 -0.04 2.79 2.73 2k6aA8 ASN 62 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 2k6aA8 ASN 62 HD22 -0.01 0.09 0.02 -0.04 7.74 7.80 2k6aA8 ALA 63 H -0.02 0.24 0.08 -0.55 8.40 8.15 2k6aA8 ALA 63 HA -0.02 0.12 0.39 -0.75 4.34 4.07 2k6aA8 ALA 63 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 2k6aA8 ALA 64 H -0.01 -0.12 -0.64 -0.55 8.40 7.08 2k6aA8 ALA 64 HA 0.01 0.23 0.74 -0.75 4.34 4.56 2k6aA8 ALA 64 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 2k6aA8 ASN 65 H 0.01 -0.02 -0.04 -0.55 8.53 7.93 2k6aA8 ASN 65 HA 0.07 0.26 0.82 -0.75 4.76 5.15 2k6aA8 ASN 65 HB2 0.06 0.16 0.08 -0.04 2.88 3.13 2k6aA8 ASN 65 HB3 0.03 0.01 0.03 -0.04 2.79 2.81 2k6aA8 ASN 65 HD21 0.01 0.46 -0.15 -0.04 7.03 7.31 2k6aA8 ASN 65 HD22 -0.04 -0.18 0.03 -0.04 7.74 7.52 2k6aA8 CYS 66 H -0.00 0.12 -0.02 -0.55 8.50 8.05 2k6aA8 CYS 66 HA -0.06 0.16 0.99 -0.75 4.58 4.92 2k6aA8 CYS 66 HB2 -0.06 -0.11 -0.05 -0.04 2.97 2.70 2k6aA8 CYS 66 HB3 -0.04 0.01 -0.09 -0.04 2.97 2.81 2k6aA8 VAL 67 H -0.26 0.66 0.17 -0.55 8.24 8.25 2k6aA8 VAL 67 HA -0.04 0.19 0.89 -0.75 4.13 4.42 2k6aA8 VAL 67 HB -0.07 -0.03 0.03 -0.04 2.12 2.02 2k6aA8 VAL 67 HG13 0.04 0.03 -0.09 -0.04 0.97 0.91 2k6aA8 VAL 67 HG23 -0.43 0.00 0.18 -0.04 0.95 0.66 2k6aA8 ALA 68 H -0.03 0.31 -0.03 -0.55 8.40 8.11 2k6aA8 ALA 68 HA -0.03 0.18 0.50 -0.75 4.34 4.23 2k6aA8 ALA 68 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.37