============================================================================= 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. HIS 12 0.900 22.988 -21.216 -12.639 -99.200 -91.000 TYR 33 0.840 9.463 -15.470 -11.463 -99.200 -91.000 TYR 46 0.840 -11.334 4.196 -15.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ajyA8 MET 30 HA 0.00 -0.02 0.17 -0.75 4.52 3.92 1ajyA8 MET 30 HB2 -0.00 -0.00 0.13 -0.04 2.15 2.23 1ajyA8 MET 30 HB3 -0.00 -0.02 0.07 -0.04 2.03 2.04 1ajyA8 MET 30 HG2 -0.01 -0.02 0.01 -0.04 2.63 2.57 1ajyA8 MET 30 HG3 -0.01 0.00 0.01 -0.04 2.56 2.52 1ajyA8 MET 30 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 1ajyA8 SER 31 H 0.00 0.08 0.06 -0.55 8.46 8.06 1ajyA8 SER 31 HA -0.02 0.11 0.60 -0.75 4.49 4.43 1ajyA8 SER 31 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 1ajyA8 SER 31 HB3 0.00 0.05 0.05 -0.04 3.93 3.99 1ajyA8 VAL 32 H -0.04 0.14 0.18 -0.55 8.24 7.97 1ajyA8 VAL 32 HA -0.01 0.24 0.87 -0.75 4.13 4.47 1ajyA8 VAL 32 HB -0.15 -0.04 0.01 -0.04 2.12 1.90 1ajyA8 VAL 32 HG13 -0.13 -0.01 0.04 -0.04 0.97 0.83 1ajyA8 VAL 32 HG23 -0.06 0.06 -0.21 -0.04 0.95 0.70 1ajyA8 ALA 33 H 0.03 0.29 0.20 -0.55 8.40 8.38 1ajyA8 ALA 33 HA 0.11 -0.04 0.56 -0.75 4.34 4.22 1ajyA8 ALA 33 HB3 0.05 0.03 -0.22 -0.04 1.41 1.24 1ajyA8 CYS 34 H 0.21 -0.01 0.16 -0.55 8.50 8.31 1ajyA8 CYS 34 HA 0.08 0.42 0.52 -0.75 4.58 4.84 1ajyA8 CYS 34 HB2 0.01 -0.14 0.16 -0.04 2.97 2.96 1ajyA8 CYS 34 HB3 -0.09 -0.05 0.38 -0.04 2.97 3.16 1ajyA8 LEU 35 H -0.05 0.11 0.29 -0.55 8.37 8.18 1ajyA8 LEU 35 HA -0.00 0.21 0.51 -0.75 4.35 4.31 1ajyA8 LEU 35 HB2 -0.04 -0.06 0.26 -0.04 1.64 1.76 1ajyA8 LEU 35 HB3 -0.03 0.06 0.04 -0.04 1.64 1.68 1ajyA8 LEU 35 HG -0.00 0.06 0.03 -0.04 1.64 1.69 1ajyA8 LEU 35 HD13 -0.03 0.00 0.01 -0.04 0.93 0.87 1ajyA8 LEU 35 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 1ajyA8 SER 36 H -0.03 0.13 0.09 -0.55 8.46 8.10 1ajyA8 SER 36 HA -0.03 0.15 0.40 -0.75 4.49 4.25 1ajyA8 SER 36 HB2 -0.03 0.01 0.17 -0.04 3.95 4.05 1ajyA8 SER 36 HB3 -0.02 0.04 -0.06 -0.04 3.93 3.85 1ajyA8 CYS 37 H -0.01 -0.03 -0.31 -0.55 8.50 7.60 1ajyA8 CYS 37 HA -0.01 0.11 0.28 -0.75 4.58 4.20 1ajyA8 CYS 37 HB2 0.04 -0.00 -0.01 -0.04 2.97 2.95 1ajyA8 CYS 37 HB3 0.03 0.18 0.05 -0.04 2.97 3.18 1ajyA8 ARG 38 H -0.03 0.16 -0.80 -0.55 8.46 7.24 1ajyA8 ARG 38 HA -0.07 0.05 0.44 -0.75 4.34 4.00 1ajyA8 ARG 38 HB2 -0.02 0.09 0.33 -0.04 1.90 2.25 1ajyA8 ARG 38 HB3 -0.05 -0.03 0.01 -0.04 1.80 1.68 1ajyA8 ARG 38 HG2 0.04 -0.01 -0.09 -0.04 1.67 1.56 1ajyA8 ARG 38 HG3 0.03 -0.05 0.01 -0.04 1.67 1.62 1ajyA8 ARG 38 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 1ajyA8 ARG 38 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.17 1ajyA8 LYS 39 H -0.10 0.46 -0.03 -0.55 8.42 8.19 1ajyA8 LYS 39 HA -0.18 0.04 0.39 -0.75 4.32 3.82 1ajyA8 LYS 39 HB2 -0.06 -0.03 0.13 -0.04 1.87 1.87 1ajyA8 LYS 39 HB3 -0.07 0.09 0.18 -0.04 1.79 1.95 1ajyA8 LYS 39 HG2 -0.05 0.01 0.06 -0.04 1.46 1.44 1ajyA8 LYS 39 HG3 -0.03 -0.05 0.01 -0.04 1.46 1.34 1ajyA8 LYS 39 HD2 -0.04 0.00 -0.16 -0.04 1.69 1.45 1ajyA8 LYS 39 HD3 -0.04 0.03 -0.46 -0.04 1.68 1.17 1ajyA8 LYS 39 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1ajyA8 LYS 39 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1ajyA8 ARG 40 H -0.13 0.25 -0.38 -0.55 8.46 7.65 1ajyA8 ARG 40 HA -0.02 0.15 0.67 -0.75 4.34 4.39 1ajyA8 ARG 40 HB2 -0.02 -0.05 -0.06 -0.04 1.90 1.73 1ajyA8 ARG 40 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 1ajyA8 ARG 40 HG2 -0.02 0.06 -0.22 -0.04 1.67 1.45 1ajyA8 ARG 40 HG3 -0.03 0.03 -0.06 -0.04 1.67 1.56 1ajyA8 ARG 40 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.07 1ajyA8 ARG 40 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1ajyA8 HIS 41 H -0.38 0.14 -0.60 -0.55 8.41 7.02 1ajyA8 HIS 41 HA 0.01 -0.02 0.35 -0.75 4.63 4.22 1ajyA8 HIS 41 HB2 0.01 0.19 -0.05 -0.04 3.26 3.37 1ajyA8 HIS 41 HB3 0.01 -0.08 0.12 -0.04 3.20 3.20 1ajyA8 HIS 41 HD2 0.01 -0.02 -0.21 -0.04 6.97 6.70 1ajyA8 HIS 41 HE1 0.01 -0.08 0.00 -0.04 7.75 7.63 1ajyA8 ILE 42 H 0.02 0.66 0.11 -0.55 8.25 8.49 1ajyA8 ILE 42 HA 0.04 0.20 0.75 -0.75 4.18 4.41 1ajyA8 ILE 42 HB 0.02 -0.22 0.03 -0.04 1.89 1.68 1ajyA8 ILE 42 HG12 0.02 0.13 -0.20 -0.04 1.49 1.40 1ajyA8 ILE 42 HG13 0.00 0.01 -0.37 -0.04 1.21 0.82 1ajyA8 ILE 42 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.80 1ajyA8 ILE 42 HD13 0.00 -0.03 -0.12 -0.04 0.88 0.69 1ajyA8 LYS 43 H 0.03 0.17 0.07 -0.55 8.42 8.14 1ajyA8 LYS 43 HA 0.03 0.11 0.43 -0.75 4.32 4.14 1ajyA8 LYS 43 HB2 0.02 -0.01 0.18 -0.04 1.87 2.02 1ajyA8 LYS 43 HB3 0.02 -0.00 0.17 -0.04 1.79 1.93 1ajyA8 LYS 43 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 1ajyA8 LYS 43 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 1ajyA8 LYS 43 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.65 1ajyA8 LYS 43 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1ajyA8 LYS 43 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1ajyA8 LYS 43 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1ajyA8 CYS 44 H 0.03 0.40 0.30 -0.55 8.50 8.69 1ajyA8 CYS 44 HA 0.05 -0.12 0.38 -0.75 4.58 4.13 1ajyA8 CYS 44 HB2 0.07 0.08 0.36 -0.04 2.97 3.44 1ajyA8 CYS 44 HB3 0.04 0.13 0.10 -0.04 2.97 3.21 1ajyA8 PRO 45 HA 0.02 0.19 0.43 -0.51 4.44 4.56 1ajyA8 PRO 45 HB2 0.03 0.10 -0.09 -0.04 2.28 2.27 1ajyA8 PRO 45 HB3 0.02 0.12 0.10 -0.04 2.02 2.21 1ajyA8 PRO 45 HG2 0.03 -0.21 0.16 -0.04 2.03 1.98 1ajyA8 PRO 45 HG3 0.02 0.15 0.13 -0.04 2.03 2.29 1ajyA8 PRO 45 HD2 0.06 -0.14 0.33 -0.04 3.68 3.88 1ajyA8 PRO 45 HD3 0.03 0.26 0.28 -0.04 3.65 4.18 1ajyA8 GLY 46 H 0.06 -0.16 -0.17 -0.55 8.43 7.62 1ajyA8 GLY 46 HA2 -0.00 -0.05 0.25 -0.51 4.01 3.70 1ajyA8 GLY 46 HA3 -0.00 0.30 0.84 -0.51 4.01 4.64 1ajyA8 GLY 47 H 0.17 0.11 0.15 -0.55 8.43 8.32 1ajyA8 GLY 47 HA2 0.07 0.16 0.35 -0.51 4.01 4.08 1ajyA8 GLY 47 HA3 0.06 0.12 0.19 -0.51 4.01 3.88 1ajyA8 ASN 48 H 0.06 0.28 -0.09 -0.55 8.53 8.24 1ajyA8 ASN 48 HA 0.01 -0.08 0.68 -0.75 4.76 4.63 1ajyA8 ASN 48 HB2 0.10 -0.01 -0.09 -0.04 2.88 2.84 1ajyA8 ASN 48 HB3 0.04 0.05 0.06 -0.04 2.79 2.90 1ajyA8 ASN 48 HD21 -0.12 0.07 0.06 -0.04 7.03 7.00 1ajyA8 ASN 48 HD22 -0.34 -0.13 -0.07 -0.04 7.74 7.16 1ajyA8 PRO 49 HA -0.06 0.05 0.37 -0.51 4.44 4.29 1ajyA8 PRO 49 HB2 -0.02 0.09 -0.05 -0.04 2.28 2.25 1ajyA8 PRO 49 HB3 -0.05 -0.05 0.14 -0.04 2.02 2.03 1ajyA8 PRO 49 HG2 -0.01 0.07 0.11 -0.04 2.03 2.16 1ajyA8 PRO 49 HG3 -0.02 0.03 0.12 -0.04 2.03 2.11 1ajyA8 PRO 49 HD2 -0.00 0.11 0.28 -0.04 3.68 4.03 1ajyA8 PRO 49 HD3 -0.01 0.12 0.31 -0.04 3.65 4.03 1ajyA8 CYS 50 H -0.04 0.01 0.01 -0.55 8.50 7.94 1ajyA8 CYS 50 HA 0.07 0.07 0.19 -0.75 4.58 4.16 1ajyA8 CYS 50 HB2 0.09 -0.15 0.26 -0.04 2.97 3.14 1ajyA8 CYS 50 HB3 0.18 0.20 0.20 -0.04 2.97 3.51 1ajyA8 GLN 51 H 0.04 -0.08 0.19 -0.55 8.47 8.08 1ajyA8 GLN 51 HA 0.01 0.31 0.84 -0.75 4.36 4.77 1ajyA8 GLN 51 HB2 0.02 0.12 -0.20 -0.04 2.15 2.05 1ajyA8 GLN 51 HB3 0.02 -0.04 0.07 -0.04 2.02 2.03 1ajyA8 GLN 51 HG2 0.01 0.06 -0.06 -0.04 2.40 2.37 1ajyA8 GLN 51 HG3 0.01 -0.05 -0.14 -0.04 2.39 2.17 1ajyA8 GLN 51 HE21 0.00 -0.16 0.00 -0.04 6.97 6.77 1ajyA8 GLN 51 HE22 0.00 0.08 -0.03 -0.04 7.69 7.70 1ajyA8 LYS 52 H 0.02 0.02 0.22 -0.55 8.42 8.13 1ajyA8 LYS 52 HA 0.01 0.20 0.36 -0.75 4.32 4.13 1ajyA8 LYS 52 HB2 0.03 -0.17 0.17 -0.04 1.87 1.86 1ajyA8 LYS 52 HB3 0.01 0.06 -0.04 -0.04 1.79 1.78 1ajyA8 LYS 52 HG2 0.02 -0.00 0.06 -0.04 1.46 1.50 1ajyA8 LYS 52 HG3 0.02 0.11 -0.08 -0.04 1.46 1.48 1ajyA8 LYS 52 HD2 0.01 0.05 -0.04 -0.04 1.69 1.68 1ajyA8 LYS 52 HD3 0.01 -0.02 0.04 -0.04 1.68 1.66 1ajyA8 LYS 52 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.89 1ajyA8 LYS 52 HE3 0.01 0.06 -0.01 -0.04 2.99 3.01 1ajyA8 CYS 53 H 0.00 -0.10 -0.47 -0.55 8.50 7.39 1ajyA8 CYS 53 HA -0.01 0.14 0.67 -0.75 4.58 4.62 1ajyA8 CYS 53 HB2 -0.02 -0.16 -0.05 -0.04 2.97 2.70 1ajyA8 CYS 53 HB3 -0.03 0.41 -0.26 -0.04 2.97 3.04 1ajyA8 VAL 54 H -0.01 -0.12 -0.31 -0.55 8.24 7.25 1ajyA8 VAL 54 HA -0.01 0.10 0.29 -0.75 4.13 3.76 1ajyA8 VAL 54 HB -0.00 0.06 -0.01 -0.04 2.12 2.13 1ajyA8 VAL 54 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.93 1ajyA8 VAL 54 HG23 -0.01 -0.05 -0.31 -0.04 0.95 0.53 1ajyA8 THR 55 H -0.00 0.41 -0.38 -0.55 8.28 7.76 1ajyA8 THR 55 HA -0.00 0.07 0.41 -0.75 4.39 4.12 1ajyA8 THR 55 HB 0.00 -0.03 0.02 -0.04 4.32 4.28 1ajyA8 THR 55 HG23 0.00 -0.12 -0.15 -0.04 1.22 0.92 1ajyA8 SER 56 H -0.00 -0.01 -0.48 -0.55 8.46 7.42 1ajyA8 SER 56 HA -0.00 0.11 0.56 -0.75 4.49 4.40 1ajyA8 SER 56 HB2 -0.00 0.11 0.31 -0.04 3.95 4.33 1ajyA8 SER 56 HB3 -0.01 -0.07 0.12 -0.04 3.93 3.94 1ajyA8 ASN 57 H -0.01 -0.07 0.16 -0.55 8.53 8.07 1ajyA8 ASN 57 HA -0.01 0.11 0.25 -0.75 4.76 4.36 1ajyA8 ASN 57 HB2 -0.01 -0.08 0.20 -0.04 2.88 2.95 1ajyA8 ASN 57 HB3 -0.01 0.31 0.24 -0.04 2.79 3.30 1ajyA8 ASN 57 HD21 -0.01 -0.02 -0.13 -0.04 7.03 6.83 1ajyA8 ASN 57 HD22 -0.01 -0.03 -0.09 -0.04 7.74 7.58 1ajyA8 ALA 58 H -0.02 0.37 0.22 -0.55 8.40 8.43 1ajyA8 ALA 58 HA -0.02 0.24 0.93 -0.75 4.34 4.74 1ajyA8 ALA 58 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.37 1ajyA8 ILE 59 H -0.03 0.14 0.15 -0.55 8.25 7.96 1ajyA8 ILE 59 HA -0.05 0.14 0.48 -0.75 4.18 3.99 1ajyA8 ILE 59 HB -0.05 -0.05 0.11 -0.04 1.89 1.86 1ajyA8 ILE 59 HG12 -0.03 -0.03 0.07 -0.04 1.49 1.47 1ajyA8 ILE 59 HG13 -0.03 0.05 0.03 -0.04 1.21 1.22 1ajyA8 ILE 59 HG23 -0.06 -0.01 -0.05 -0.04 0.93 0.77 1ajyA8 ILE 59 HD13 -0.03 0.03 -0.08 -0.04 0.88 0.76 1ajyA8 CYS 60 H -0.08 0.25 0.14 -0.55 8.50 8.26 1ajyA8 CYS 60 HA -0.16 0.02 0.94 -0.75 4.58 4.62 1ajyA8 CYS 60 HB2 -0.13 0.09 0.30 -0.04 2.97 3.19 1ajyA8 CYS 60 HB3 -0.17 -0.13 0.17 -0.04 2.97 2.80 1ajyA8 GLU 61 H -0.27 0.06 0.24 -0.55 8.60 8.09 1ajyA8 GLU 61 HA -0.32 0.20 0.88 -0.75 4.29 4.30 1ajyA8 GLU 61 HB2 -0.12 -0.11 -0.07 -0.04 2.09 1.75 1ajyA8 GLU 61 HB3 -0.09 0.15 -0.02 -0.04 1.99 1.99 1ajyA8 GLU 61 HG2 -0.11 0.09 0.12 -0.04 2.34 2.39 1ajyA8 GLU 61 HG3 -0.08 -0.04 -0.13 -0.04 2.34 2.04 1ajyA8 TYR 62 H -0.09 0.16 0.12 -0.55 8.29 7.94 1ajyA8 TYR 62 HA -0.00 0.25 0.84 -0.75 4.56 4.89 1ajyA8 TYR 62 HB2 -0.00 0.03 -0.01 -0.04 3.06 3.03 1ajyA8 TYR 62 HB3 0.00 -0.03 0.08 -0.04 2.98 2.99 1ajyA8 TYR 62 HD2 -0.00 0.13 -0.12 -0.04 7.15 7.12 1ajyA8 TYR 62 HE2 -0.00 0.01 -0.23 -0.04 6.85 6.59 1ajyA8 LEU 63 H 0.16 0.19 0.01 -0.55 8.37 8.18 1ajyA8 LEU 63 HA 0.06 0.18 0.85 -0.75 4.35 4.68 1ajyA8 LEU 63 HB2 0.06 -0.03 0.04 -0.04 1.64 1.67 1ajyA8 LEU 63 HB3 0.04 0.05 0.24 -0.04 1.64 1.93 1ajyA8 LEU 63 HG 0.04 0.08 0.04 -0.04 1.64 1.75 1ajyA8 LEU 63 HD13 0.04 0.00 -0.10 -0.04 0.93 0.83 1ajyA8 LEU 63 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 1ajyA8 GLU 64 H 0.07 0.08 -0.24 -0.55 8.60 7.97 1ajyA8 GLU 64 HA 0.02 0.14 0.56 -0.75 4.29 4.26 1ajyA8 GLU 64 HB2 0.02 -0.05 -0.44 -0.04 2.09 1.58 1ajyA8 GLU 64 HB3 0.02 -0.05 0.13 -0.04 1.99 2.06 1ajyA8 GLU 64 HG2 0.01 0.05 0.12 -0.04 2.34 2.48 1ajyA8 GLU 64 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 1ajyA8 PRO 65 HA 0.03 0.05 0.34 -0.51 4.44 4.35 1ajyA8 PRO 65 HB2 0.02 0.06 -0.04 -0.04 2.28 2.27 1ajyA8 PRO 65 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1ajyA8 PRO 65 HG2 0.02 0.06 -0.03 -0.04 2.03 2.04 1ajyA8 PRO 65 HG3 0.02 0.04 0.02 -0.04 2.03 2.07 1ajyA8 PRO 65 HD2 0.02 0.18 0.02 -0.04 3.68 3.86 1ajyA8 PRO 65 HD3 0.03 0.03 -0.03 -0.04 3.65 3.64 1ajyA8 SER 66 H 0.02 0.14 0.13 -0.55 8.46 8.20 1ajyA8 SER 66 HA 0.01 0.21 0.88 -0.75 4.49 4.83 1ajyA8 SER 66 HB2 0.01 0.02 -0.04 -0.04 3.95 3.90 1ajyA8 SER 66 HB3 0.02 0.09 -0.05 -0.04 3.93 3.94 1ajyA8 LYS 67 H 0.01 0.23 0.01 -0.55 8.42 8.12 1ajyA8 LYS 67 HA 0.01 0.15 0.86 -0.75 4.32 4.59 1ajyA8 LYS 67 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 1ajyA8 LYS 67 HB3 0.01 0.01 0.13 -0.04 1.79 1.89 1ajyA8 LYS 67 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.40 1ajyA8 LYS 67 HG3 0.01 0.06 -0.11 -0.04 1.46 1.38 1ajyA8 LYS 67 HD2 0.01 -0.00 -0.19 -0.04 1.69 1.47 1ajyA8 LYS 67 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 1ajyA8 LYS 67 HE2 0.01 -0.00 -0.14 -0.04 2.99 2.82 1ajyA8 LYS 67 HE3 0.01 0.01 -0.10 -0.04 2.99 2.87 1ajyA8 LYS 68 H 0.01 0.24 -0.14 -0.55 8.42 7.97 1ajyA8 LYS 68 HA 0.01 0.03 0.48 -0.75 4.32 4.08 1ajyA8 LYS 68 HB2 0.01 0.04 -0.01 -0.04 1.87 1.87 1ajyA8 LYS 68 HB3 0.01 0.21 -0.15 -0.04 1.79 1.82 1ajyA8 LYS 68 HG2 0.01 -0.01 -0.25 -0.04 1.46 1.17 1ajyA8 LYS 68 HG3 0.01 -0.04 -0.07 -0.04 1.46 1.33 1ajyA8 LYS 68 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1ajyA8 LYS 68 HD3 0.01 0.03 -0.15 -0.04 1.68 1.53 1ajyA8 LYS 68 HE2 0.01 0.02 -0.07 -0.04 2.99 2.91 1ajyA8 LYS 68 HE3 0.01 0.00 -0.07 -0.04 2.99 2.89 1ajyA8 ILE 69 H 0.02 0.10 0.09 -0.55 8.25 7.92 1ajyA8 ILE 69 HA 0.03 0.09 0.50 -0.75 4.18 4.04 1ajyA8 ILE 69 HB 0.04 0.02 0.09 -0.04 1.89 2.00 1ajyA8 ILE 69 HG12 0.09 0.00 -0.03 -0.04 1.49 1.52 1ajyA8 ILE 69 HG13 0.08 -0.08 -0.11 -0.04 1.21 1.06 1ajyA8 ILE 69 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.86 1ajyA8 ILE 69 HD13 0.06 0.01 0.01 -0.04 0.88 0.92 1ajyA8 VAL 70 H 0.03 0.17 0.05 -0.55 8.24 7.94 1ajyA8 VAL 70 HA 0.03 0.07 0.65 -0.75 4.13 4.12 1ajyA8 VAL 70 HB 0.01 0.00 0.15 -0.04 2.12 2.24 1ajyA8 VAL 70 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 1ajyA8 VAL 70 HG23 0.01 0.10 -0.39 -0.04 0.95 0.63 1ajyA8 VAL 71 H 0.05 0.08 -0.09 -0.55 8.24 7.74 1ajyA8 VAL 71 HA -0.00 0.22 0.69 -0.75 4.13 4.29 1ajyA8 VAL 71 HB 0.11 -0.13 0.06 -0.04 2.12 2.13 1ajyA8 VAL 71 HG13 -0.15 0.01 0.00 -0.04 0.97 0.79 1ajyA8 VAL 71 HG23 -0.02 0.00 -0.20 -0.04 0.95 0.69 1ajyA8 SER 72 H 0.18 0.20 0.09 -0.55 8.46 8.39 1ajyA8 SER 72 HA 0.06 0.19 0.76 -0.75 4.49 4.75 1ajyA8 SER 72 HB2 0.04 0.22 -0.19 -0.04 3.95 3.98 1ajyA8 SER 72 HB3 0.14 -0.04 0.10 -0.04 3.93 4.09 1ajyA8 THR 73 H 0.05 0.27 0.14 -0.55 8.28 8.19 1ajyA8 THR 73 HA 0.02 0.09 0.42 -0.75 4.39 4.18 1ajyA8 THR 73 HB 0.02 0.07 0.14 -0.04 4.32 4.51 1ajyA8 THR 73 HG23 0.02 0.02 0.07 -0.04 1.22 1.29 1ajyA8 LYS 74 H 0.05 0.11 -0.11 -0.55 8.42 7.90 1ajyA8 LYS 74 HA 0.01 0.09 0.36 -0.75 4.32 4.04 1ajyA8 LYS 74 HB2 0.03 0.02 0.12 -0.04 1.87 2.00 1ajyA8 LYS 74 HB3 0.06 -0.01 0.04 -0.04 1.79 1.84 1ajyA8 LYS 74 HG2 0.02 -0.02 0.04 -0.04 1.46 1.47 1ajyA8 LYS 74 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 1ajyA8 LYS 74 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.62 1ajyA8 LYS 74 HD3 0.03 0.02 -0.06 -0.04 1.68 1.63 1ajyA8 LYS 74 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1ajyA8 LYS 74 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 1ajyA8 TYR 75 H 0.17 0.06 -0.34 -0.55 8.29 7.62 1ajyA8 TYR 75 HA 0.00 0.06 0.36 -0.75 4.56 4.23 1ajyA8 TYR 75 HB2 0.00 0.03 0.08 -0.04 3.06 3.13 1ajyA8 TYR 75 HB3 0.00 0.08 0.18 -0.04 2.98 3.20 1ajyA8 TYR 75 HD2 0.00 -0.03 0.03 -0.04 7.15 7.11 1ajyA8 TYR 75 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 1ajyA8 LEU 76 H -0.11 0.38 -0.12 -0.55 8.37 7.98 1ajyA8 LEU 76 HA -0.64 0.01 0.37 -0.75 4.35 3.33 1ajyA8 LEU 76 HB2 -0.09 0.06 0.26 -0.04 1.64 1.83 1ajyA8 LEU 76 HB3 -0.12 0.02 0.03 -0.04 1.64 1.53 1ajyA8 LEU 76 HG -0.06 -0.00 0.02 -0.04 1.64 1.56 1ajyA8 LEU 76 HD13 -0.17 0.00 0.04 -0.04 0.93 0.76 1ajyA8 LEU 76 HD23 -0.18 0.00 -0.00 -0.04 0.89 0.67 1ajyA8 GLN 77 H -0.09 0.52 -0.22 -0.55 8.47 8.14 1ajyA8 GLN 77 HA -0.06 -0.01 0.47 -0.75 4.36 4.01 1ajyA8 GLN 77 HB2 -0.03 0.11 0.22 -0.04 2.15 2.40 1ajyA8 GLN 77 HB3 -0.02 0.02 0.05 -0.04 2.02 2.01 1ajyA8 GLN 77 HG2 -0.03 -0.02 0.06 -0.04 2.40 2.37 1ajyA8 GLN 77 HG3 -0.02 0.00 0.03 -0.04 2.39 2.36 1ajyA8 GLN 77 HE21 -0.03 -0.01 0.07 -0.04 6.97 6.95 1ajyA8 GLN 77 HE22 -0.02 0.01 0.03 -0.04 7.69 7.67 1ajyA8 GLN 78 H -0.06 0.56 -0.03 -0.55 8.47 8.39 1ajyA8 GLN 78 HA -0.02 -0.02 0.40 -0.75 4.36 3.97 1ajyA8 GLN 78 HB2 0.02 -0.01 0.13 -0.04 2.15 2.25 1ajyA8 GLN 78 HB3 0.02 0.16 0.17 -0.04 2.02 2.32 1ajyA8 GLN 78 HG2 0.04 0.01 -0.07 -0.04 2.40 2.33 1ajyA8 GLN 78 HG3 0.01 -0.04 0.11 -0.04 2.39 2.43 1ajyA8 GLN 78 HE21 0.02 -0.01 0.01 -0.04 6.97 6.96 1ajyA8 GLN 78 HE22 0.03 0.00 -0.00 -0.04 7.69 7.67 1ajyA8 LEU 79 H -0.18 0.40 -0.53 -0.55 8.37 7.52 1ajyA8 LEU 79 HA -0.06 0.04 0.52 -0.75 4.35 4.10 1ajyA8 LEU 79 HB2 -0.38 0.02 0.08 -0.04 1.64 1.31 1ajyA8 LEU 79 HB3 -0.23 0.15 0.18 -0.04 1.64 1.70 1ajyA8 LEU 79 HG -0.07 -0.02 -0.03 -0.04 1.64 1.48 1ajyA8 LEU 79 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 1ajyA8 LEU 79 HD23 -0.11 -0.01 -0.01 -0.04 0.89 0.72 1ajyA8 GLN 80 H -0.10 0.49 0.06 -0.55 8.47 8.37 1ajyA8 GLN 80 HA -0.04 0.05 0.49 -0.75 4.36 4.10 1ajyA8 GLN 80 HB2 -0.07 0.13 0.30 -0.04 2.15 2.47 1ajyA8 GLN 80 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.01 1ajyA8 GLN 80 HG2 -0.03 -0.01 0.03 -0.04 2.40 2.35 1ajyA8 GLN 80 HG3 -0.05 -0.01 0.06 -0.04 2.39 2.35 1ajyA8 GLN 80 HE21 -0.11 0.33 0.06 -0.04 6.97 7.21 1ajyA8 GLN 80 HE22 -0.08 -0.10 -0.10 -0.04 7.69 7.36 1ajyA8 LYS 81 H -0.04 0.68 0.10 -0.55 8.42 8.61 1ajyA8 LYS 81 HA -0.02 0.00 0.40 -0.75 4.32 3.95 1ajyA8 LYS 81 HB2 -0.02 0.02 0.12 -0.04 1.87 1.96 1ajyA8 LYS 81 HB3 -0.02 0.06 0.09 -0.04 1.79 1.89 1ajyA8 LYS 81 HG2 -0.01 -0.00 -0.14 -0.04 1.46 1.27 1ajyA8 LYS 81 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 1ajyA8 LYS 81 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.63 1ajyA8 LYS 81 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1ajyA8 LYS 81 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 1ajyA8 LYS 81 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1ajyA8 ASP 82 H -0.02 0.35 -0.47 -0.55 8.40 7.71 1ajyA8 ASP 82 HA -0.00 -0.01 0.38 -0.75 4.63 4.23 1ajyA8 ASP 82 HB2 -0.01 0.30 0.25 -0.04 2.71 3.21 1ajyA8 ASP 82 HB3 -0.01 0.13 0.15 -0.04 2.70 2.93 1ajyA8 LEU 83 H -0.02 0.43 -0.31 -0.55 8.37 7.92 1ajyA8 LEU 83 HA -0.01 0.00 0.43 -0.75 4.35 4.03 1ajyA8 LEU 83 HB2 -0.02 0.05 0.20 -0.04 1.64 1.83 1ajyA8 LEU 83 HB3 -0.02 0.23 0.26 -0.04 1.64 2.07 1ajyA8 LEU 83 HG -0.01 -0.06 0.09 -0.04 1.64 1.63 1ajyA8 LEU 83 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1ajyA8 LEU 83 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.69 1ajyA8 ASN 84 H -0.01 0.49 -0.16 -0.55 8.53 8.30 1ajyA8 ASN 84 HA -0.01 0.01 0.50 -0.75 4.76 4.51 1ajyA8 ASN 84 HB2 -0.01 0.08 0.20 -0.04 2.88 3.11 1ajyA8 ASN 84 HB3 -0.01 0.03 0.06 -0.04 2.79 2.83 1ajyA8 ASN 84 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.97 1ajyA8 ASN 84 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1ajyA8 ASP 85 H -0.01 0.65 -0.16 -0.55 8.40 8.34 1ajyA8 ASP 85 HA -0.00 -0.02 0.43 -0.75 4.63 4.28 1ajyA8 ASP 85 HB2 -0.00 0.11 0.17 -0.04 2.71 2.94 1ajyA8 ASP 85 HB3 -0.00 0.08 0.06 -0.04 2.70 2.80 1ajyA8 LYS 86 H -0.00 0.39 -0.59 -0.55 8.42 7.65 1ajyA8 LYS 86 HA -0.00 0.05 0.58 -0.75 4.32 4.19 1ajyA8 LYS 86 HB2 -0.00 0.28 0.22 -0.04 1.87 2.32 1ajyA8 LYS 86 HB3 -0.00 -0.06 0.10 -0.04 1.79 1.78 1ajyA8 LYS 86 HG2 -0.00 0.29 0.09 -0.04 1.46 1.80 1ajyA8 LYS 86 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.41 1ajyA8 LYS 86 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 1ajyA8 LYS 86 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.57 1ajyA8 LYS 86 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1ajyA8 LYS 86 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1ajyA8 THR 87 H -0.00 0.32 -0.16 -0.55 8.28 7.89 1ajyA8 THR 87 HA -0.00 0.06 0.54 -0.75 4.39 4.23 1ajyA8 THR 87 HB -0.00 0.14 0.31 -0.04 4.32 4.73 1ajyA8 THR 87 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.12 1ajyA8 GLU 88 H -0.00 0.77 0.08 -0.55 8.60 8.90 1ajyA8 GLU 88 HA -0.00 0.04 0.39 -0.75 4.29 3.96 1ajyA8 GLU 88 HB2 -0.00 0.01 0.10 -0.04 2.09 2.16 1ajyA8 GLU 88 HB3 -0.00 0.05 0.16 -0.04 1.99 2.15 1ajyA8 GLU 88 HG2 -0.00 0.01 -0.06 -0.04 2.34 2.24 1ajyA8 GLU 88 HG3 -0.00 -0.04 0.00 -0.04 2.34 2.26 1ajyA8 GLU 89 H -0.00 0.33 -0.55 -0.55 8.60 7.83 1ajyA8 GLU 89 HA -0.00 0.02 0.48 -0.75 4.29 4.03 1ajyA8 GLU 89 HB2 -0.00 0.20 0.29 -0.04 2.09 2.53 1ajyA8 GLU 89 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 1ajyA8 GLU 89 HG2 0.00 -0.08 0.08 -0.04 2.34 2.30 1ajyA8 GLU 89 HG3 -0.00 0.04 0.09 -0.04 2.34 2.42 1ajyA8 ASN 90 H -0.00 0.59 -0.11 -0.55 8.53 8.46 1ajyA8 ASN 90 HA -0.00 -0.03 0.36 -0.75 4.76 4.33 1ajyA8 ASN 90 HB2 -0.00 0.19 0.34 -0.04 2.88 3.37 1ajyA8 ASN 90 HB3 -0.00 -0.01 0.01 -0.04 2.79 2.75 1ajyA8 ASN 90 HD21 -0.00 0.07 0.01 -0.04 7.03 7.06 1ajyA8 ASN 90 HD22 -0.00 -0.05 0.03 -0.04 7.74 7.67 1ajyA8 ASN 91 H -0.00 0.33 -0.79 -0.55 8.53 7.53 1ajyA8 ASN 91 HA -0.00 0.02 0.46 -0.75 4.76 4.49 1ajyA8 ASN 91 HB2 -0.00 0.14 0.20 -0.04 2.88 3.18 1ajyA8 ASN 91 HB3 -0.00 -0.04 0.01 -0.04 2.79 2.71 1ajyA8 ASN 91 HD21 -0.00 0.38 -0.03 -0.04 7.03 7.34 1ajyA8 ASN 91 HD22 -0.00 -0.07 -0.05 -0.04 7.74 7.58 1ajyA8 ARG 92 H -0.00 0.43 -0.07 -0.55 8.46 8.26 1ajyA8 ARG 92 HA -0.00 0.06 0.57 -0.75 4.34 4.22 1ajyA8 ARG 92 HB2 -0.00 0.14 0.23 -0.04 1.90 2.23 1ajyA8 ARG 92 HB3 -0.00 -0.02 0.19 -0.04 1.80 1.94 1ajyA8 ARG 92 HG2 -0.00 -0.05 -0.01 -0.04 1.67 1.56 1ajyA8 ARG 92 HG3 -0.00 0.01 0.03 -0.04 1.67 1.67 1ajyA8 ARG 92 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 1ajyA8 ARG 92 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.14 1ajyA8 LEU 93 H -0.00 0.79 0.15 -0.55 8.37 8.76 1ajyA8 LEU 93 HA -0.00 -0.01 0.35 -0.75 4.35 3.93 1ajyA8 LEU 93 HB2 -0.00 0.16 0.07 -0.04 1.64 1.82 1ajyA8 LEU 93 HB3 -0.00 0.03 -0.05 -0.04 1.64 1.58 1ajyA8 LEU 93 HG 0.00 -0.02 0.05 -0.04 1.64 1.62 1ajyA8 LEU 93 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 1ajyA8 LEU 93 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 1ajyA8 LYS 94 H -0.00 0.25 -0.90 -0.55 8.42 7.22 1ajyA8 LYS 94 HA -0.00 0.03 0.53 -0.75 4.32 4.13 1ajyA8 LYS 94 HB2 -0.00 0.11 0.14 -0.04 1.87 2.07 1ajyA8 LYS 94 HB3 -0.00 0.18 0.13 -0.04 1.79 2.05 1ajyA8 LYS 94 HG2 -0.00 -0.03 -0.15 -0.04 1.46 1.24 1ajyA8 LYS 94 HG3 -0.00 -0.05 0.07 -0.04 1.46 1.44 1ajyA8 LYS 94 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1ajyA8 LYS 94 HD3 -0.00 0.04 0.02 -0.04 1.68 1.70 1ajyA8 LYS 94 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1ajyA8 LYS 94 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1ajyA8 ALA 95 H -0.00 0.39 -0.05 -0.55 8.40 8.19 1ajyA8 ALA 95 HA -0.00 0.08 0.66 -0.75 4.34 4.33 1ajyA8 ALA 95 HB3 -0.00 0.02 0.16 -0.04 1.41 1.55 1ajyA8 LEU 96 H -0.00 0.52 -0.19 -0.55 8.37 8.16 1ajyA8 LEU 96 HA -0.00 0.11 0.58 -0.75 4.35 4.29 1ajyA8 LEU 96 HB2 -0.00 0.01 -0.09 -0.04 1.64 1.52 1ajyA8 LEU 96 HB3 0.00 0.01 0.01 -0.04 1.64 1.62 1ajyA8 LEU 96 HG 0.00 -0.01 0.05 -0.04 1.64 1.64 1ajyA8 LEU 96 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1ajyA8 LEU 96 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1ajyA8 LEU 97 H -0.00 0.29 -0.19 -0.55 8.37 7.92 1ajyA8 LEU 97 HA 0.00 0.11 0.73 -0.75 4.35 4.43 1ajyA8 LEU 97 HB2 -0.00 0.09 0.17 -0.04 1.64 1.86 1ajyA8 LEU 97 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 1ajyA8 LEU 97 HG 0.00 0.06 0.08 -0.04 1.64 1.74 1ajyA8 LEU 97 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1ajyA8 LEU 97 HD23 0.00 0.00 -0.10 -0.04 0.89 0.75 1ajyA8 LEU 98 H -0.00 0.30 -0.05 -0.55 8.37 8.07 1ajyA8 LEU 98 HA -0.00 0.07 0.43 -0.75 4.35 4.10 1ajyA8 LEU 98 HB2 -0.00 0.07 0.17 -0.04 1.64 1.84 1ajyA8 LEU 98 HB3 -0.00 -0.05 0.10 -0.04 1.64 1.65 1ajyA8 LEU 98 HG -0.00 -0.03 0.23 -0.04 1.64 1.80 1ajyA8 LEU 98 HD13 -0.00 -0.06 0.07 -0.04 0.93 0.90 1ajyA8 LEU 98 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1ajyA8 GLU 99 H -0.00 0.01 -0.67 -0.55 8.60 7.40 1ajyA8 GLU 99 HA -0.00 0.10 0.60 -0.75 4.29 4.23 1ajyA8 GLU 99 HB2 -0.00 0.05 0.11 -0.04 2.09 2.21 1ajyA8 GLU 99 HB3 -0.00 0.03 0.03 -0.04 1.99 2.00 1ajyA8 GLU 99 HG2 -0.00 -0.01 0.06 -0.04 2.34 2.35 1ajyA8 GLU 99 HG3 -0.00 -0.06 0.05 -0.04 2.34 2.29 1ajyA8 ARG 100 H -0.00 0.03 -0.55 -0.55 8.46 7.39 1ajyA8 ARG 100 HA 0.00 0.18 0.66 -0.75 4.34 4.42 1ajyA8 ARG 100 HB2 0.00 0.30 0.11 -0.04 1.90 2.27 1ajyA8 ARG 100 HB3 0.00 -0.07 0.07 -0.04 1.80 1.76 1ajyA8 ARG 100 HG2 0.00 -0.04 -0.05 -0.04 1.67 1.54 1ajyA8 ARG 100 HG3 -0.00 0.06 -0.66 -0.04 1.67 1.04 1ajyA8 ARG 100 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.08 1ajyA8 ARG 100 HD3 0.00 0.11 0.02 -0.04 3.22 3.31