============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 7 1.000 20.820 8.184 3.879 -99.200 -91.000 TYR 8 0.840 24.525 15.055 7.294 -99.200 -91.000 HIS 9 0.900 22.805 6.194 8.628 -99.200 -91.000 TYR 31 0.840 22.181 14.466 -7.878 -99.200 -91.000 HIS 37 0.900 26.076 6.448 13.141 -99.200 -91.000 PHE 66 1.000 14.814 17.325 -1.483 -99.200 -91.000 HIS 67 0.900 14.242 15.594 6.933 -99.200 -91.000 PHE 70 1.000 9.817 11.794 12.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8sA12 VAL 1 HA -0.02 0.38 0.17 -0.75 4.13 3.92 2k8sA12 VAL 1 HB -0.00 -0.08 -0.10 -0.04 2.12 1.90 2k8sA12 VAL 1 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 2k8sA12 VAL 1 HG23 -0.00 -0.02 -0.15 -0.04 0.95 0.73 2k8sA12 ALA 2 H -0.06 0.10 -0.13 -0.55 8.40 7.76 2k8sA12 ALA 2 HA -0.05 0.12 0.87 -0.75 4.34 4.53 2k8sA12 ALA 2 HB3 -0.11 0.04 0.13 -0.04 1.41 1.42 2k8sA12 SER 3 H -0.22 0.60 0.36 -0.55 8.46 8.65 2k8sA12 SER 3 HA -0.05 0.18 0.81 -0.75 4.49 4.68 2k8sA12 SER 3 HB2 -0.06 -0.03 0.09 -0.04 3.95 3.90 2k8sA12 SER 3 HB3 -0.18 0.01 0.08 -0.04 3.93 3.81 2k8sA12 LYS 4 H 0.06 0.14 0.24 -0.55 8.42 8.30 2k8sA12 LYS 4 HA 0.08 0.16 0.72 -0.75 4.32 4.52 2k8sA12 LYS 4 HB2 0.05 0.06 0.07 -0.04 1.87 2.01 2k8sA12 LYS 4 HB3 0.07 -0.00 0.22 -0.04 1.79 2.04 2k8sA12 LYS 4 HG2 0.09 -0.05 -0.25 -0.04 1.46 1.21 2k8sA12 LYS 4 HG3 0.07 0.02 -0.03 -0.04 1.46 1.48 2k8sA12 LYS 4 HD2 0.06 0.05 -0.01 -0.04 1.69 1.75 2k8sA12 LYS 4 HD3 0.07 -0.02 -0.05 -0.04 1.68 1.63 2k8sA12 LYS 4 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 2k8sA12 LYS 4 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 2k8sA12 ALA 5 H 0.11 0.58 0.24 -0.55 8.40 8.78 2k8sA12 ALA 5 HA 0.14 0.22 0.89 -0.75 4.34 4.84 2k8sA12 ALA 5 HB3 0.12 -0.01 -0.18 -0.04 1.41 1.31 2k8sA12 ILE 6 H 0.14 0.60 0.18 -0.55 8.25 8.63 2k8sA12 ILE 6 HA 0.06 0.22 0.93 -0.75 4.18 4.64 2k8sA12 ILE 6 HB -0.03 -0.02 -0.03 -0.04 1.89 1.77 2k8sA12 ILE 6 HG12 0.15 0.09 0.10 -0.04 1.49 1.79 2k8sA12 ILE 6 HG13 0.30 -0.12 0.15 -0.04 1.21 1.49 2k8sA12 ILE 6 HG23 0.04 -0.00 -0.04 -0.04 0.93 0.89 2k8sA12 ILE 6 HD13 0.27 0.00 -0.06 -0.04 0.88 1.05 2k8sA12 PHE 7 H 0.10 0.81 0.26 -0.55 8.34 8.97 2k8sA12 PHE 7 HA 0.11 0.26 1.07 -0.75 4.62 5.30 2k8sA12 PHE 7 HB2 0.04 0.03 -0.12 -0.04 3.15 3.06 2k8sA12 PHE 7 HB3 0.04 -0.07 0.05 -0.04 3.06 3.04 2k8sA12 PHE 7 HD2 0.12 -0.03 -0.17 -0.04 7.28 7.15 2k8sA12 PHE 7 HE2 -0.10 -0.02 -0.16 -0.04 7.38 7.06 2k8sA12 PHE 7 HZ -0.04 -0.04 -0.05 -0.04 7.32 7.15 2k8sA12 TYR 8 H 0.00 0.73 0.42 -0.55 8.29 8.90 2k8sA12 TYR 8 HA -0.14 0.37 1.03 -0.75 4.56 5.07 2k8sA12 TYR 8 HB2 -0.12 -0.02 0.18 -0.04 3.06 3.06 2k8sA12 TYR 8 HB3 -0.12 -0.03 0.05 -0.04 2.98 2.84 2k8sA12 TYR 8 HD2 -0.05 0.04 -0.08 -0.04 7.15 7.02 2k8sA12 TYR 8 HE2 -0.01 0.03 -0.10 -0.04 6.85 6.74 2k8sA12 HIS 9 H -0.25 0.59 0.44 -0.55 8.41 8.65 2k8sA12 HIS 9 HA -0.15 0.06 0.47 -0.75 4.63 4.26 2k8sA12 HIS 9 HB2 -0.09 -0.20 0.24 -0.04 3.26 3.18 2k8sA12 HIS 9 HB3 -0.37 0.19 -0.02 -0.04 3.20 2.95 2k8sA12 HIS 9 HD2 0.04 0.12 -0.29 -0.04 6.97 6.80 2k8sA12 HIS 9 HE1 0.21 0.09 -0.09 -0.04 7.75 7.92 2k8sA12 ALA 10 H 0.06 0.12 0.13 -0.55 8.40 8.17 2k8sA12 ALA 10 HA -0.57 0.11 0.89 -0.75 4.34 4.02 2k8sA12 ALA 10 HB3 -0.10 0.04 -0.03 -0.04 1.41 1.29 2k8sA12 GLY 11 H 0.66 -0.02 -0.07 -0.55 8.43 8.46 2k8sA12 GLY 11 HA2 0.40 0.04 0.28 -0.51 4.01 4.22 2k8sA12 GLY 11 HA3 0.35 0.20 0.56 -0.51 4.01 4.61 2k8sA12 CYS 12 H 0.13 -0.06 0.08 -0.55 8.50 8.10 2k8sA12 CYS 12 HA 0.04 0.38 0.87 -0.75 4.58 5.11 2k8sA12 CYS 12 HB2 0.01 -0.13 0.05 -0.04 2.97 2.86 2k8sA12 CYS 12 HB3 -0.01 0.10 0.10 -0.04 2.97 3.12 2k8sA12 PRO 13 HA 0.01 0.12 0.36 -0.51 4.44 4.43 2k8sA12 PRO 13 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 2k8sA12 PRO 13 HB3 0.01 0.09 0.10 -0.04 2.02 2.17 2k8sA12 PRO 13 HG2 0.00 0.09 0.10 -0.04 2.03 2.19 2k8sA12 PRO 13 HG3 0.01 0.10 0.10 -0.04 2.03 2.21 2k8sA12 PRO 13 HD2 0.00 0.10 0.22 -0.04 3.68 3.96 2k8sA12 PRO 13 HD3 0.02 0.25 0.25 -0.04 3.65 4.12 2k8sA12 VAL 14 H 0.00 0.17 -0.18 -0.55 8.24 7.69 2k8sA12 VAL 14 HA 0.01 0.10 0.40 -0.75 4.13 3.88 2k8sA12 VAL 14 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 2k8sA12 VAL 14 HG13 0.04 0.04 0.02 -0.04 0.97 1.02 2k8sA12 VAL 14 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 2k8sA12 CYS 15 H 0.00 0.18 -0.38 -0.55 8.50 7.76 2k8sA12 CYS 15 HA 0.11 0.10 0.38 -0.75 4.58 4.41 2k8sA12 CYS 15 HB2 -0.16 0.17 0.09 -0.04 2.97 3.03 2k8sA12 CYS 15 HB3 -0.40 0.02 0.06 -0.04 2.97 2.61 2k8sA12 VAL 16 H -0.02 0.32 -0.32 -0.55 8.24 7.68 2k8sA12 VAL 16 HA -0.03 0.06 0.42 -0.75 4.13 3.82 2k8sA12 VAL 16 HB -0.00 0.16 0.14 -0.04 2.12 2.38 2k8sA12 VAL 16 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.86 2k8sA12 VAL 16 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 2k8sA12 SER 17 H -0.01 0.35 -0.10 -0.55 8.46 8.16 2k8sA12 SER 17 HA -0.02 0.08 0.45 -0.75 4.49 4.25 2k8sA12 SER 17 HB2 0.00 0.11 0.14 -0.04 3.95 4.17 2k8sA12 SER 17 HB3 -0.01 -0.00 0.03 -0.04 3.93 3.92 2k8sA12 ALA 18 H -0.00 0.55 -0.16 -0.55 8.40 8.24 2k8sA12 ALA 18 HA -0.04 -0.02 0.44 -0.75 4.34 3.97 2k8sA12 ALA 18 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 2k8sA12 GLU 19 H -0.10 0.43 -0.38 -0.55 8.60 8.01 2k8sA12 GLU 19 HA -0.29 -0.00 0.42 -0.75 4.29 3.67 2k8sA12 GLU 19 HB2 -0.13 -0.01 0.09 -0.04 2.09 2.00 2k8sA12 GLU 19 HB3 -0.07 0.15 0.19 -0.04 1.99 2.21 2k8sA12 GLU 19 HG2 -0.07 0.05 -0.29 -0.04 2.34 1.99 2k8sA12 GLU 19 HG3 -0.10 -0.02 -0.02 -0.04 2.34 2.16 2k8sA12 GLN 20 H -0.06 0.46 -0.12 -0.55 8.47 8.21 2k8sA12 GLN 20 HA -0.05 0.11 0.31 -0.75 4.36 3.97 2k8sA12 GLN 20 HB2 -0.03 -0.00 0.08 -0.04 2.15 2.16 2k8sA12 GLN 20 HB3 -0.03 0.01 0.06 -0.04 2.02 2.02 2k8sA12 GLN 20 HG2 -0.02 0.00 0.01 -0.04 2.40 2.35 2k8sA12 GLN 20 HG3 -0.02 0.01 0.08 -0.04 2.39 2.41 2k8sA12 GLN 20 HE21 -0.02 0.02 -0.00 -0.04 6.97 6.92 2k8sA12 GLN 20 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 2k8sA12 ALA 21 H -0.07 0.18 -0.52 -0.55 8.40 7.45 2k8sA12 ALA 21 HA -0.04 0.22 0.91 -0.75 4.34 4.68 2k8sA12 ALA 21 HB3 -0.03 -0.03 0.06 -0.04 1.41 1.37 2k8sA12 VAL 22 H -0.08 0.22 0.17 -0.55 8.24 8.00 2k8sA12 VAL 22 HA -0.06 0.06 0.36 -0.75 4.13 3.73 2k8sA12 VAL 22 HB -0.13 0.12 0.21 -0.04 2.12 2.28 2k8sA12 VAL 22 HG13 -0.06 -0.00 -0.07 -0.04 0.97 0.79 2k8sA12 VAL 22 HG23 -0.03 -0.01 0.08 -0.04 0.95 0.95 2k8sA12 ALA 23 H -0.19 0.63 0.14 -0.55 8.40 8.43 2k8sA12 ALA 23 HA -0.14 0.02 0.36 -0.75 4.34 3.83 2k8sA12 ALA 23 HB3 -0.29 0.01 0.11 -0.04 1.41 1.20 2k8sA12 ASN 24 H -0.08 -0.00 -1.18 -0.55 8.53 6.72 2k8sA12 ASN 24 HA -0.04 0.17 0.84 -0.75 4.76 4.97 2k8sA12 ASN 24 HB2 -0.05 0.03 -0.13 -0.04 2.88 2.69 2k8sA12 ASN 24 HB3 -0.05 0.12 -0.28 -0.04 2.79 2.55 2k8sA12 ASN 24 HD21 -0.03 0.41 0.10 -0.04 7.03 7.47 2k8sA12 ASN 24 HD22 -0.02 -0.13 0.02 -0.04 7.74 7.57 2k8sA12 ALA 25 H -0.05 0.25 -0.01 -0.55 8.40 8.05 2k8sA12 ALA 25 HA -0.02 0.05 0.56 -0.75 4.34 4.18 2k8sA12 ALA 25 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.44 2k8sA12 ILE 26 H -0.05 0.24 -0.12 -0.55 8.25 7.78 2k8sA12 ILE 26 HA -0.00 -0.04 0.51 -0.75 4.18 3.90 2k8sA12 ILE 26 HB -0.03 0.06 -0.06 -0.04 1.89 1.82 2k8sA12 ILE 26 HG12 -0.10 -0.06 -0.01 -0.04 1.49 1.29 2k8sA12 ILE 26 HG13 -0.07 0.28 0.10 -0.04 1.21 1.47 2k8sA12 ILE 26 HG23 0.06 0.00 -0.15 -0.04 0.93 0.80 2k8sA12 ILE 26 HD13 -0.11 -0.04 -0.11 -0.04 0.88 0.58 2k8sA12 ASP 27 H 0.05 0.04 0.18 -0.55 8.40 8.13 2k8sA12 ASP 27 HA 0.01 0.31 0.79 -0.75 4.63 4.99 2k8sA12 ASP 27 HB2 0.02 0.11 0.11 -0.04 2.71 2.90 2k8sA12 ASP 27 HB3 0.03 -0.15 0.15 -0.04 2.70 2.69 2k8sA12 PRO 28 HA 0.03 0.23 0.34 -0.51 4.44 4.53 2k8sA12 PRO 28 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 2k8sA12 PRO 28 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 2k8sA12 PRO 28 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 2k8sA12 PRO 28 HG3 0.01 0.09 0.12 -0.04 2.03 2.20 2k8sA12 PRO 28 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 2k8sA12 PRO 28 HD3 0.01 0.36 0.30 -0.04 3.65 4.28 2k8sA12 SER 29 H 0.01 0.04 -0.35 -0.55 8.46 7.62 2k8sA12 SER 29 HA -0.01 0.29 0.36 -0.75 4.49 4.37 2k8sA12 SER 29 HB2 -0.01 0.03 -0.00 -0.04 3.95 3.93 2k8sA12 SER 29 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.92 2k8sA12 LYS 30 H 0.02 0.18 -0.38 -0.55 8.42 7.68 2k8sA12 LYS 30 HA -0.11 0.08 0.60 -0.75 4.32 4.13 2k8sA12 LYS 30 HB2 0.15 0.13 0.26 -0.04 1.87 2.37 2k8sA12 LYS 30 HB3 0.19 -0.03 0.04 -0.04 1.79 1.95 2k8sA12 LYS 30 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 2k8sA12 LYS 30 HG3 0.02 -0.05 -0.01 -0.04 1.46 1.39 2k8sA12 LYS 30 HD2 0.06 -0.02 0.08 -0.04 1.69 1.77 2k8sA12 LYS 30 HD3 0.16 -0.01 0.06 -0.04 1.68 1.85 2k8sA12 LYS 30 HE2 0.05 0.01 0.02 -0.04 2.99 3.02 2k8sA12 LYS 30 HE3 0.08 -0.00 0.01 -0.04 2.99 3.03 2k8sA12 TYR 31 H 0.18 0.43 0.09 -0.55 8.29 8.44 2k8sA12 TYR 31 HA 0.01 0.20 0.88 -0.75 4.56 4.90 2k8sA12 TYR 31 HB2 -0.00 -0.02 -0.07 -0.04 3.06 2.93 2k8sA12 TYR 31 HB3 0.01 0.01 -0.24 -0.04 2.98 2.72 2k8sA12 TYR 31 HD2 0.01 -0.00 -0.20 -0.04 7.15 6.91 2k8sA12 TYR 31 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.73 2k8sA12 THR 32 H 0.09 0.72 0.26 -0.55 8.28 8.80 2k8sA12 THR 32 HA 0.05 0.16 0.89 -0.75 4.39 4.73 2k8sA12 THR 32 HB 0.02 0.08 0.02 -0.04 4.32 4.39 2k8sA12 THR 32 HG23 0.04 0.07 0.07 -0.04 1.22 1.35 2k8sA12 VAL 33 H 0.04 0.23 0.10 -0.55 8.24 8.06 2k8sA12 VAL 33 HA 0.06 0.27 0.65 -0.75 4.13 4.36 2k8sA12 VAL 33 HB -0.00 0.01 0.21 -0.04 2.12 2.30 2k8sA12 VAL 33 HG13 -0.04 -0.03 -0.12 -0.04 0.97 0.74 2k8sA12 VAL 33 HG23 -0.01 0.05 -0.03 -0.04 0.95 0.92 2k8sA12 GLU 34 H 0.06 0.82 0.38 -0.55 8.60 9.31 2k8sA12 GLU 34 HA 0.02 0.15 0.89 -0.75 4.29 4.60 2k8sA12 GLU 34 HB2 0.02 -0.07 0.13 -0.04 2.09 2.13 2k8sA12 GLU 34 HB3 -0.01 0.00 -0.01 -0.04 1.99 1.93 2k8sA12 GLU 34 HG2 0.02 0.03 -0.12 -0.04 2.34 2.23 2k8sA12 GLU 34 HG3 0.04 0.11 -0.26 -0.04 2.34 2.19 2k8sA12 ILE 35 H 0.04 0.24 0.11 -0.55 8.25 8.10 2k8sA12 ILE 35 HA 0.16 0.19 0.74 -0.75 4.18 4.52 2k8sA12 ILE 35 HB 0.11 -0.00 0.12 -0.04 1.89 2.08 2k8sA12 ILE 35 HG12 0.23 -0.02 -0.07 -0.04 1.49 1.60 2k8sA12 ILE 35 HG13 0.08 0.07 -0.08 -0.04 1.21 1.23 2k8sA12 ILE 35 HG23 0.39 -0.02 -0.16 -0.04 0.93 1.11 2k8sA12 ILE 35 HD13 0.07 0.00 -0.03 -0.04 0.88 0.88 2k8sA12 VAL 36 H -0.14 0.90 0.38 -0.55 8.24 8.82 2k8sA12 VAL 36 HA -0.11 0.15 0.94 -0.75 4.13 4.35 2k8sA12 VAL 36 HB -0.94 -0.05 0.02 -0.04 2.12 1.11 2k8sA12 VAL 36 HG13 -0.09 -0.01 -0.18 -0.04 0.97 0.65 2k8sA12 VAL 36 HG23 -0.31 0.05 -0.26 -0.04 0.95 0.39 2k8sA12 HIS 37 H -0.01 0.22 0.10 -0.55 8.41 8.17 2k8sA12 HIS 37 HA -0.38 0.16 0.82 -0.75 4.63 4.47 2k8sA12 HIS 37 HB2 -0.16 0.05 0.03 -0.04 3.26 3.14 2k8sA12 HIS 37 HB3 -0.09 0.02 0.07 -0.04 3.20 3.16 2k8sA12 HIS 37 HD2 -0.20 -0.05 -0.16 -0.04 6.97 6.51 2k8sA12 HIS 37 HE1 -0.02 0.15 -0.03 -0.04 7.75 7.80 2k8sA12 LEU 38 H -0.41 0.72 0.38 -0.55 8.37 8.52 2k8sA12 LEU 38 HA -0.02 0.10 0.43 -0.75 4.35 4.11 2k8sA12 LEU 38 HB2 -0.15 0.01 -0.01 -0.04 1.64 1.45 2k8sA12 LEU 38 HB3 -0.05 0.02 0.06 -0.04 1.64 1.62 2k8sA12 LEU 38 HG 0.07 0.02 0.01 -0.04 1.64 1.69 2k8sA12 LEU 38 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.72 2k8sA12 LEU 38 HD23 0.13 -0.00 -0.08 -0.04 0.89 0.90 2k8sA12 GLY 39 H -0.42 0.04 -0.40 -0.55 8.43 7.11 2k8sA12 GLY 39 HA2 -0.00 0.21 0.56 -0.51 4.01 4.26 2k8sA12 GLY 39 HA3 0.08 0.04 0.31 -0.51 4.01 3.93 2k8sA12 THR 40 H 0.05 0.18 -0.77 -0.55 8.28 7.19 2k8sA12 THR 40 HA 0.05 0.23 0.88 -0.75 4.39 4.80 2k8sA12 THR 40 HB 0.05 -0.01 0.08 -0.04 4.32 4.41 2k8sA12 THR 40 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.12 2k8sA12 ASP 41 H 0.03 0.17 0.09 -0.55 8.40 8.14 2k8sA12 ASP 41 HA 0.02 0.25 0.95 -0.75 4.63 5.10 2k8sA12 ASP 41 HB2 0.02 0.12 -0.04 -0.04 2.71 2.76 2k8sA12 ASP 41 HB3 0.02 -0.01 0.11 -0.04 2.70 2.78 2k8sA12 LYS 42 H 0.01 0.24 0.20 -0.55 8.42 8.31 2k8sA12 LYS 42 HA 0.00 0.20 0.46 -0.75 4.32 4.23 2k8sA12 LYS 42 HB2 0.00 -0.02 0.12 -0.04 1.87 1.94 2k8sA12 LYS 42 HB3 0.00 0.07 0.07 -0.04 1.79 1.89 2k8sA12 LYS 42 HG2 0.00 0.08 -0.01 -0.04 1.46 1.50 2k8sA12 LYS 42 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 2k8sA12 LYS 42 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2k8sA12 LYS 42 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 2k8sA12 LYS 42 HE2 0.00 0.05 -0.01 -0.04 2.99 2.99 2k8sA12 LYS 42 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 2k8sA12 ALA 43 H 0.01 0.08 -0.04 -0.55 8.40 7.90 2k8sA12 ALA 43 HA 0.01 0.19 0.54 -0.75 4.34 4.32 2k8sA12 ALA 43 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 2k8sA12 ARG 44 H 0.02 0.08 -0.26 -0.55 8.46 7.75 2k8sA12 ARG 44 HA 0.04 0.10 0.47 -0.75 4.34 4.20 2k8sA12 ARG 44 HB2 0.04 0.10 0.03 -0.04 1.90 2.02 2k8sA12 ARG 44 HB3 0.09 0.03 0.06 -0.04 1.80 1.94 2k8sA12 ARG 44 HG2 0.04 0.03 -0.03 -0.04 1.67 1.67 2k8sA12 ARG 44 HG3 0.03 -0.07 0.01 -0.04 1.67 1.60 2k8sA12 ARG 44 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 2k8sA12 ARG 44 HD3 0.03 0.01 0.00 -0.04 3.22 3.22 2k8sA12 ILE 45 H 0.01 0.19 -0.67 -0.55 8.25 7.23 2k8sA12 ILE 45 HA -0.00 0.05 0.59 -0.75 4.18 4.06 2k8sA12 ILE 45 HB -0.01 0.26 0.13 -0.04 1.89 2.23 2k8sA12 ILE 45 HG12 -0.01 -0.04 0.06 -0.04 1.49 1.46 2k8sA12 ILE 45 HG13 0.00 0.15 0.20 -0.04 1.21 1.52 2k8sA12 ILE 45 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.76 2k8sA12 ILE 45 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 2k8sA12 ALA 46 H -0.00 0.32 -0.23 -0.55 8.40 7.94 2k8sA12 ALA 46 HA -0.02 0.08 0.46 -0.75 4.34 4.10 2k8sA12 ALA 46 HB3 -0.01 0.07 0.12 -0.04 1.41 1.55 2k8sA12 GLU 47 H 0.01 0.14 -0.37 -0.55 8.60 7.83 2k8sA12 GLU 47 HA 0.00 0.09 0.47 -0.75 4.29 4.09 2k8sA12 GLU 47 HB2 0.05 -0.02 0.10 -0.04 2.09 2.18 2k8sA12 GLU 47 HB3 0.09 0.25 0.17 -0.04 1.99 2.45 2k8sA12 GLU 47 HG2 0.14 -0.01 -0.21 -0.04 2.34 2.22 2k8sA12 GLU 47 HG3 0.07 0.01 0.01 -0.04 2.34 2.39 2k8sA12 ALA 48 H -0.06 0.43 -0.27 -0.55 8.40 7.96 2k8sA12 ALA 48 HA -0.69 0.02 0.41 -0.75 4.34 3.32 2k8sA12 ALA 48 HB3 -0.29 0.05 0.09 -0.04 1.41 1.22 2k8sA12 GLU 49 H -0.09 0.34 -0.33 -0.55 8.60 7.97 2k8sA12 GLU 49 HA -0.08 0.11 0.42 -0.75 4.29 3.98 2k8sA12 GLU 49 HB2 -0.04 0.17 0.13 -0.04 2.09 2.30 2k8sA12 GLU 49 HB3 -0.04 -0.02 0.03 -0.04 1.99 1.92 2k8sA12 GLU 49 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.24 2k8sA12 GLU 49 HG3 -0.05 0.30 0.12 -0.04 2.34 2.67 2k8sA12 LYS 50 H -0.06 0.37 -0.30 -0.55 8.42 7.87 2k8sA12 LYS 50 HA -0.03 0.04 0.46 -0.75 4.32 4.03 2k8sA12 LYS 50 HB2 -0.02 0.14 0.18 -0.04 1.87 2.13 2k8sA12 LYS 50 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 2k8sA12 LYS 50 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.39 2k8sA12 LYS 50 HG3 -0.02 0.23 0.09 -0.04 1.46 1.73 2k8sA12 LYS 50 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.57 2k8sA12 LYS 50 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.62 2k8sA12 LYS 50 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2k8sA12 LYS 50 HE3 -0.00 0.00 -0.09 -0.04 2.99 2.85 2k8sA12 ALA 51 H -0.11 0.40 -0.19 -0.55 8.40 7.95 2k8sA12 ALA 51 HA -0.04 0.08 0.44 -0.75 4.34 4.07 2k8sA12 ALA 51 HB3 -0.15 -0.03 0.05 -0.04 1.41 1.24 2k8sA12 GLY 52 H -0.12 0.36 -0.28 -0.55 8.43 7.84 2k8sA12 GLY 52 HA2 -0.06 0.09 0.22 -0.51 4.01 3.75 2k8sA12 GLY 52 HA3 -0.09 0.15 0.90 -0.51 4.01 4.46 2k8sA12 VAL 53 H -0.18 0.44 0.11 -0.55 8.24 8.06 2k8sA12 VAL 53 HA -0.02 -0.05 0.40 -0.75 4.13 3.71 2k8sA12 VAL 53 HB -0.24 -0.01 -0.01 -0.04 2.12 1.82 2k8sA12 VAL 53 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.71 2k8sA12 VAL 53 HG23 -0.50 0.01 -0.00 -0.04 0.95 0.41 2k8sA12 LYS 54 H 0.66 0.08 0.25 -0.55 8.42 8.86 2k8sA12 LYS 54 HA 0.02 0.20 0.89 -0.75 4.32 4.67 2k8sA12 LYS 54 HB2 0.03 0.02 0.08 -0.04 1.87 1.95 2k8sA12 LYS 54 HB3 -0.02 -0.07 0.11 -0.04 1.79 1.77 2k8sA12 LYS 54 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 2k8sA12 LYS 54 HG3 0.05 0.20 -0.46 -0.04 1.46 1.22 2k8sA12 LYS 54 HD2 0.07 0.03 0.02 -0.04 1.69 1.77 2k8sA12 LYS 54 HD3 0.00 -0.07 0.00 -0.04 1.68 1.57 2k8sA12 LYS 54 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2k8sA12 LYS 54 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2k8sA12 SER 55 H 0.21 0.11 0.19 -0.55 8.46 8.42 2k8sA12 SER 55 HA -0.01 -0.11 0.60 -0.75 4.49 4.22 2k8sA12 SER 55 HB2 -0.00 0.15 0.11 -0.04 3.95 4.17 2k8sA12 SER 55 HB3 0.19 0.03 0.02 -0.04 3.93 4.13 2k8sA12 VAL 56 H -0.11 0.85 0.29 -0.55 8.24 8.72 2k8sA12 VAL 56 HA 0.02 0.15 0.85 -0.75 4.13 4.39 2k8sA12 VAL 56 HB -0.03 -0.14 0.12 -0.04 2.12 2.03 2k8sA12 VAL 56 HG13 -0.04 0.02 -0.38 -0.04 0.97 0.53 2k8sA12 VAL 56 HG23 -0.08 0.01 -0.09 -0.04 0.95 0.75 2k8sA12 PRO 57 HA -0.09 0.09 0.61 -0.51 4.44 4.53 2k8sA12 PRO 57 HB2 -0.24 0.10 -0.00 -0.04 2.28 2.09 2k8sA12 PRO 57 HB3 -0.08 -0.15 0.17 -0.04 2.02 1.91 2k8sA12 PRO 57 HG2 0.16 0.19 0.17 -0.04 2.03 2.50 2k8sA12 PRO 57 HG3 0.11 -0.12 0.02 -0.04 2.03 2.00 2k8sA12 PRO 57 HD2 0.05 0.54 0.34 -0.04 3.68 4.58 2k8sA12 PRO 57 HD3 0.00 -0.09 0.33 -0.04 3.65 3.86 2k8sA12 ALA 58 H -0.27 0.81 0.40 -0.55 8.40 8.80 2k8sA12 ALA 58 HA 0.04 0.08 0.94 -0.75 4.34 4.65 2k8sA12 ALA 58 HB3 -0.02 0.06 -0.02 -0.04 1.41 1.38 2k8sA12 LEU 59 H 0.11 0.76 0.12 -0.55 8.37 8.82 2k8sA12 LEU 59 HA 0.32 0.16 0.95 -0.75 4.35 5.03 2k8sA12 LEU 59 HB2 0.40 -0.06 -0.03 -0.04 1.64 1.91 2k8sA12 LEU 59 HB3 0.21 0.14 0.22 -0.04 1.64 2.16 2k8sA12 LEU 59 HG 0.12 -0.03 -0.32 -0.04 1.64 1.37 2k8sA12 LEU 59 HD13 0.17 0.01 -0.28 -0.04 0.93 0.79 2k8sA12 LEU 59 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.73 2k8sA12 VAL 60 H 0.20 0.87 0.22 -0.55 8.24 8.98 2k8sA12 VAL 60 HA 0.08 0.23 0.82 -0.75 4.13 4.50 2k8sA12 VAL 60 HB 0.19 -0.04 0.16 -0.04 2.12 2.39 2k8sA12 VAL 60 HG13 0.04 -0.00 -0.47 -0.04 0.97 0.49 2k8sA12 VAL 60 HG23 0.00 -0.02 -0.21 -0.04 0.95 0.68 2k8sA12 ILE 61 H 0.25 0.52 0.29 -0.55 8.25 8.76 2k8sA12 ILE 61 HA 0.14 0.13 0.87 -0.75 4.18 4.56 2k8sA12 ILE 61 HB 0.22 0.01 0.22 -0.04 1.89 2.29 2k8sA12 ILE 61 HG12 -0.09 -0.00 -0.12 -0.04 1.49 1.24 2k8sA12 ILE 61 HG13 0.11 0.05 -0.16 -0.04 1.21 1.17 2k8sA12 ILE 61 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.82 2k8sA12 ILE 61 HD13 -0.33 -0.00 -0.03 -0.04 0.88 0.47 2k8sA12 ASP 62 H 0.16 0.70 0.33 -0.55 8.40 9.04 2k8sA12 ASP 62 HA 0.11 0.01 0.49 -0.75 4.63 4.48 2k8sA12 ASP 62 HB2 0.15 -0.03 -0.02 -0.04 2.71 2.78 2k8sA12 ASP 62 HB3 0.13 0.17 0.12 -0.04 2.70 3.08 2k8sA12 GLY 63 H 0.10 0.56 -0.49 -0.55 8.43 8.06 2k8sA12 GLY 63 HA2 0.04 0.05 0.39 -0.51 4.01 3.98 2k8sA12 GLY 63 HA3 0.03 0.03 0.26 -0.51 4.01 3.82 2k8sA12 ALA 64 H 0.06 0.23 0.25 -0.55 8.40 8.39 2k8sA12 ALA 64 HA -0.13 0.20 0.84 -0.75 4.34 4.50 2k8sA12 ALA 64 HB3 -0.12 0.01 0.11 -0.04 1.41 1.36 2k8sA12 ALA 65 H -0.29 0.21 0.17 -0.55 8.40 7.94 2k8sA12 ALA 65 HA -0.15 0.08 0.58 -0.75 4.34 4.09 2k8sA12 ALA 65 HB3 -0.28 0.03 -0.21 -0.04 1.41 0.91 2k8sA12 PHE 66 H 0.05 0.78 0.19 -0.55 8.34 8.81 2k8sA12 PHE 66 HA -0.06 0.13 0.99 -0.75 4.62 4.92 2k8sA12 PHE 66 HB2 -0.01 0.08 0.25 -0.04 3.15 3.43 2k8sA12 PHE 66 HB3 0.00 0.01 0.06 -0.04 3.06 3.09 2k8sA12 PHE 66 HD2 -0.01 0.04 0.05 -0.04 7.28 7.32 2k8sA12 PHE 66 HE2 -0.00 0.01 0.01 -0.04 7.38 7.36 2k8sA12 PHE 66 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.26 2k8sA12 HIS 67 H 0.02 0.19 0.07 -0.55 8.41 8.14 2k8sA12 HIS 67 HA 0.09 0.03 0.64 -0.75 4.63 4.65 2k8sA12 HIS 67 HB2 0.09 -0.02 0.01 -0.04 3.26 3.30 2k8sA12 HIS 67 HB3 0.10 0.06 -0.17 -0.04 3.20 3.16 2k8sA12 HIS 67 HD2 0.02 0.32 -0.17 -0.04 6.97 7.09 2k8sA12 HIS 67 HE1 -0.03 0.17 0.05 -0.04 7.75 7.89 2k8sA12 ILE 68 H 0.20 0.72 0.14 -0.55 8.25 8.76 2k8sA12 ILE 68 HA 0.14 0.14 0.92 -0.75 4.18 4.63 2k8sA12 ILE 68 HB 0.24 -0.04 0.12 -0.04 1.89 2.17 2k8sA12 ILE 68 HG12 0.14 0.07 -0.17 -0.04 1.49 1.48 2k8sA12 ILE 68 HG13 0.23 0.02 -0.19 -0.04 1.21 1.23 2k8sA12 ILE 68 HG23 0.09 -0.01 -0.07 -0.04 0.93 0.91 2k8sA12 ILE 68 HD13 0.22 -0.01 -0.07 -0.04 0.88 0.97 2k8sA12 ASN 69 H 0.12 0.18 -0.05 -0.55 8.53 8.23 2k8sA12 ASN 69 HA 0.10 -0.02 0.35 -0.75 4.76 4.43 2k8sA12 ASN 69 HB2 0.07 0.20 0.03 -0.04 2.88 3.14 2k8sA12 ASN 69 HB3 0.05 0.01 0.00 -0.04 2.79 2.81 2k8sA12 ASN 69 HD21 0.04 -0.01 -0.07 -0.04 7.03 6.95 2k8sA12 ASN 69 HD22 0.04 0.02 -0.05 -0.04 7.74 7.70 2k8sA12 PHE 70 H 0.21 0.09 0.01 -0.55 8.34 8.10 2k8sA12 PHE 70 HA -0.01 0.04 0.29 -0.75 4.62 4.18 2k8sA12 PHE 70 HB2 -0.04 -0.01 0.02 -0.04 3.15 3.08 2k8sA12 PHE 70 HB3 -0.01 0.01 0.13 -0.04 3.06 3.14 2k8sA12 PHE 70 HD2 -0.08 -0.01 -0.11 -0.04 7.28 7.03 2k8sA12 PHE 70 HE2 -0.06 -0.01 -0.15 -0.04 7.38 7.12 2k8sA12 PHE 70 HZ -0.04 -0.04 -0.13 -0.04 7.32 7.06 2k8sA12 GLY 71 H -0.27 0.43 0.41 -0.55 8.43 8.45 2k8sA12 GLY 71 HA2 -0.20 0.16 0.96 -0.51 4.01 4.42 2k8sA12 GLY 71 HA3 -0.18 -0.05 0.44 -0.51 4.01 3.71 2k8sA12 ALA 72 H -0.38 0.41 0.37 -0.55 8.40 8.25 2k8sA12 ALA 72 HA -0.41 0.22 0.77 -0.75 4.34 4.17 2k8sA12 ALA 72 HB3 -0.14 0.00 0.01 -0.04 1.41 1.24 2k8sA12 GLY 73 H -0.10 0.17 0.18 -0.55 8.43 8.13 2k8sA12 GLY 73 HA2 0.02 0.20 1.05 -0.51 4.01 4.77 2k8sA12 GLY 73 HA3 0.07 0.08 0.40 -0.51 4.01 4.05 2k8sA12 ILE 74 H 0.01 0.81 0.04 -0.55 8.25 8.56 2k8sA12 ILE 74 HA -0.03 0.07 0.32 -0.75 4.18 3.79 2k8sA12 ILE 74 HB -0.01 -0.03 -0.32 -0.04 1.89 1.48 2k8sA12 ILE 74 HG12 -0.03 -0.04 -0.13 -0.04 1.49 1.25 2k8sA12 ILE 74 HG13 -0.04 -0.06 -0.06 -0.04 1.21 1.02 2k8sA12 ILE 74 HG23 -0.01 0.09 -0.01 -0.04 0.93 0.96 2k8sA12 ILE 74 HD13 -0.05 0.05 -0.10 -0.04 0.88 0.74 2k8sA12 ASP 75 H 0.00 0.15 -0.20 -0.55 8.40 7.81 2k8sA12 ASP 75 HA -0.01 0.10 0.28 -0.75 4.63 4.24 2k8sA12 ASP 75 HB2 0.01 -0.02 -0.01 -0.04 2.71 2.65 2k8sA12 ASP 75 HB3 0.00 0.08 -0.06 -0.04 2.70 2.68 2k8sA12 ASP 76 H -0.01 0.15 -0.55 -0.55 8.40 7.44 2k8sA12 ASP 76 HA -0.01 0.12 0.39 -0.75 4.63 4.38 2k8sA12 ASP 76 HB2 -0.04 0.18 0.09 -0.04 2.71 2.90 2k8sA12 ASP 76 HB3 -0.03 0.05 0.00 -0.04 2.70 2.68 2k8sA12 LEU 77 H -0.02 0.21 -0.33 -0.55 8.37 7.68 2k8sA12 LEU 77 HA -0.02 0.17 0.65 -0.75 4.35 4.39 2k8sA12 LEU 77 HB2 -0.03 0.06 0.01 -0.04 1.64 1.64 2k8sA12 LEU 77 HB3 -0.03 0.03 0.00 -0.04 1.64 1.61 2k8sA12 LEU 77 HG -0.04 -0.05 -0.11 -0.04 1.64 1.40 2k8sA12 LEU 77 HD13 -0.08 -0.01 -0.16 -0.04 0.93 0.63 2k8sA12 LEU 77 HD23 -0.03 0.03 -0.13 -0.04 0.89 0.72 2k8sA12 LYS 78 H -0.02 0.22 -0.16 -0.55 8.42 7.91 2k8sA12 LYS 78 HA -0.01 0.09 0.49 -0.75 4.32 4.14 2k8sA12 LYS 78 HB2 -0.02 0.03 -0.05 -0.04 1.87 1.80 2k8sA12 LYS 78 HB3 -0.01 -0.10 0.01 -0.04 1.79 1.65 2k8sA12 LYS 78 HG2 -0.01 -0.02 -0.14 -0.04 1.46 1.25 2k8sA12 LYS 78 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 2k8sA12 LYS 78 HD2 -0.02 -0.00 -0.08 -0.04 1.69 1.55 2k8sA12 LYS 78 HD3 -0.01 -0.09 -0.11 -0.04 1.68 1.43 2k8sA12 LYS 78 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2k8sA12 LYS 78 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2k8sA12 GLY 79 H -0.01 0.44 -0.31 -0.55 8.43 8.01 2k8sA12 GLY 79 HA2 -0.00 0.04 0.29 -0.51 4.01 3.83 2k8sA12 GLY 79 HA3 -0.00 0.11 0.41 -0.51 4.01 4.01 2k8sA12 SER 80 H -0.01 0.64 -0.36 -0.55 8.46 8.18 2k8sA12 SER 80 HA -0.00 0.20 0.56 -0.75 4.49 4.49 2k8sA12 SER 80 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.93 2k8sA12 SER 80 HB3 -0.00 0.05 -0.13 -0.04 3.93 3.81