============================================================================= 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 16 0.900 11.691 -4.391 10.619 -99.200 -91.000 TYR 18 0.840 4.172 3.761 11.456 -99.200 -91.000 HIS 42 0.900 1.095 6.132 -23.642 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj1A1 GLY 43 H 0.00 0.05 0.08 -0.55 8.43 8.01 2kj1A1 GLY 43 HA2 0.00 -0.07 0.14 -0.51 4.01 3.58 2kj1A1 GLY 43 HA3 0.00 -0.03 0.19 -0.51 4.01 3.66 2kj1A1 PRO 44 HA 0.00 0.00 0.35 -0.51 4.44 4.29 2kj1A1 PRO 44 HB2 0.00 0.01 -0.03 -0.04 2.28 2.23 2kj1A1 PRO 44 HB3 0.00 -0.01 0.08 -0.04 2.02 2.06 2kj1A1 PRO 44 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 2kj1A1 PRO 44 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 2kj1A1 PRO 44 HD2 0.00 0.12 0.16 -0.04 3.68 3.92 2kj1A1 PRO 44 HD3 0.00 0.13 0.15 -0.04 3.65 3.90 2kj1A1 ASN 45 H 0.00 0.11 0.20 -0.55 8.53 8.29 2kj1A1 ASN 45 HA 0.00 0.22 0.84 -0.75 4.76 5.07 2kj1A1 ASN 45 HB2 0.00 0.29 -0.05 -0.04 2.88 3.08 2kj1A1 ASN 45 HB3 0.00 -0.07 0.16 -0.04 2.79 2.84 2kj1A1 ASN 45 HD21 0.00 0.11 0.03 -0.04 7.03 7.12 2kj1A1 ASN 45 HD22 0.00 0.03 0.02 -0.04 7.74 7.75 2kj1A1 LYS 46 H 0.00 0.30 0.14 -0.55 8.42 8.31 2kj1A1 LYS 46 HA 0.00 0.04 0.36 -0.75 4.32 3.97 2kj1A1 LYS 46 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 2kj1A1 LYS 46 HB3 0.00 0.06 0.16 -0.04 1.79 1.97 2kj1A1 LYS 46 HG2 0.00 -0.18 -0.04 -0.04 1.46 1.21 2kj1A1 LYS 46 HG3 0.00 0.04 -0.28 -0.04 1.46 1.19 2kj1A1 LYS 46 HD2 0.00 0.04 0.00 -0.04 1.69 1.69 2kj1A1 LYS 46 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 2kj1A1 LYS 46 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2kj1A1 LYS 46 HE3 0.00 0.04 -0.01 -0.04 2.99 2.99 2kj1A1 GLU 47 H 0.00 -0.00 -0.82 -0.55 8.60 7.23 2kj1A1 GLU 47 HA 0.00 0.11 0.50 -0.75 4.29 4.15 2kj1A1 GLU 47 HB2 0.00 -0.02 0.05 -0.04 2.09 2.09 2kj1A1 GLU 47 HB3 0.00 0.04 0.01 -0.04 1.99 2.01 2kj1A1 GLU 47 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 2kj1A1 GLU 47 HG3 0.00 -0.06 -0.03 -0.04 2.34 2.21 2kj1A1 THR 48 H 0.00 0.72 0.11 -0.55 8.28 8.57 2kj1A1 THR 48 HA 0.00 0.11 0.59 -0.75 4.39 4.34 2kj1A1 THR 48 HB 0.00 0.00 0.05 -0.04 4.32 4.34 2kj1A1 THR 48 HG23 0.00 0.02 0.06 -0.04 1.22 1.26 2kj1A1 ILE 49 H 0.00 0.22 -0.06 -0.55 8.25 7.87 2kj1A1 ILE 49 HA 0.00 0.06 0.40 -0.75 4.18 3.90 2kj1A1 ILE 49 HB 0.00 0.04 0.00 -0.04 1.89 1.89 2kj1A1 ILE 49 HG12 0.00 -0.03 0.04 -0.04 1.49 1.46 2kj1A1 ILE 49 HG13 0.00 -0.02 0.13 -0.04 1.21 1.28 2kj1A1 ILE 49 HG23 0.00 0.00 -0.00 -0.04 0.93 0.89 2kj1A1 ILE 49 HD13 0.00 0.03 -0.13 -0.04 0.88 0.74 2kj1A1 ASN 50 H 0.00 0.35 -0.27 -0.55 8.53 8.07 2kj1A1 ASN 50 HA 0.01 0.02 0.37 -0.75 4.76 4.41 2kj1A1 ASN 50 HB2 0.00 0.20 0.18 -0.04 2.88 3.23 2kj1A1 ASN 50 HB3 0.01 0.06 0.02 -0.04 2.79 2.83 2kj1A1 ASN 50 HD21 0.01 0.01 -0.07 -0.04 7.03 6.94 2kj1A1 ASN 50 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 2kj1A1 ARG 51 H 0.01 0.31 -0.42 -0.55 8.46 7.81 2kj1A1 ARG 51 HA 0.01 0.01 0.44 -0.75 4.34 4.05 2kj1A1 ARG 51 HB2 0.01 0.14 0.23 -0.04 1.90 2.24 2kj1A1 ARG 51 HB3 0.01 0.05 0.27 -0.04 1.80 2.09 2kj1A1 ARG 51 HG2 0.01 -0.03 -0.16 -0.04 1.67 1.46 2kj1A1 ARG 51 HG3 0.01 -0.02 0.06 -0.04 1.67 1.68 2kj1A1 ARG 51 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 2kj1A1 ARG 51 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 2kj1A1 GLU 52 H 0.01 0.46 0.03 -0.55 8.60 8.55 2kj1A1 GLU 52 HA 0.01 -0.00 0.39 -0.75 4.29 3.94 2kj1A1 GLU 52 HB2 0.01 -0.01 0.03 -0.04 2.09 2.07 2kj1A1 GLU 52 HB3 0.01 -0.01 0.13 -0.04 1.99 2.08 2kj1A1 GLU 52 HG2 0.01 0.19 0.26 -0.04 2.34 2.75 2kj1A1 GLU 52 HG3 0.01 0.07 0.11 -0.04 2.34 2.48 2kj1A1 VAL 53 H 0.01 0.54 -0.31 -0.55 8.24 7.93 2kj1A1 VAL 53 HA 0.01 -0.01 0.44 -0.75 4.13 3.81 2kj1A1 VAL 53 HB 0.01 0.08 0.15 -0.04 2.12 2.31 2kj1A1 VAL 53 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 2kj1A1 VAL 53 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 2kj1A1 SER 54 H 0.02 0.59 -0.24 -0.55 8.46 8.28 2kj1A1 SER 54 HA 0.03 -0.02 0.50 -0.75 4.49 4.24 2kj1A1 SER 54 HB2 0.02 0.12 0.19 -0.04 3.95 4.23 2kj1A1 SER 54 HB3 0.03 0.02 0.27 -0.04 3.93 4.20 2kj1A1 ILE 55 H 0.03 0.59 0.08 -0.55 8.25 8.41 2kj1A1 ILE 55 HA 0.09 -0.01 0.39 -0.75 4.18 3.89 2kj1A1 ILE 55 HB 0.02 0.10 0.12 -0.04 1.89 2.09 2kj1A1 ILE 55 HG12 0.02 -0.02 0.04 -0.04 1.49 1.49 2kj1A1 ILE 55 HG13 0.03 0.02 0.09 -0.04 1.21 1.31 2kj1A1 ILE 55 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.84 2kj1A1 ILE 55 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.81 2kj1A1 LEU 56 H 0.04 0.48 -0.48 -0.55 8.37 7.86 2kj1A1 LEU 56 HA 0.05 -0.04 0.36 -0.75 4.35 3.96 2kj1A1 LEU 56 HB2 0.03 0.20 0.24 -0.04 1.64 2.06 2kj1A1 LEU 56 HB3 0.03 0.11 0.21 -0.04 1.64 1.94 2kj1A1 LEU 56 HG 0.02 -0.02 0.02 -0.04 1.64 1.62 2kj1A1 LEU 56 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.81 2kj1A1 LEU 56 HD23 0.03 -0.00 0.02 -0.04 0.89 0.89 2kj1A1 ARG 57 H 0.05 0.52 -0.03 -0.55 8.46 8.44 2kj1A1 ARG 57 HA 0.06 -0.03 0.41 -0.75 4.34 4.03 2kj1A1 ARG 57 HB2 0.02 0.04 0.19 -0.04 1.90 2.10 2kj1A1 ARG 57 HB3 0.04 0.08 0.15 -0.04 1.80 2.03 2kj1A1 ARG 57 HG2 0.01 -0.00 -0.01 -0.04 1.67 1.62 2kj1A1 ARG 57 HG3 0.04 -0.06 0.03 -0.04 1.67 1.64 2kj1A1 ARG 57 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 2kj1A1 ARG 57 HD3 -0.02 -0.01 0.06 -0.04 3.22 3.21 2kj1A1 HIS 58 H 0.15 0.43 -0.21 -0.55 8.41 8.23 2kj1A1 HIS 58 HA 0.04 -0.02 0.43 -0.75 4.63 4.32 2kj1A1 HIS 58 HB2 0.02 0.01 0.11 -0.04 3.26 3.36 2kj1A1 HIS 58 HB3 0.02 0.09 0.14 -0.04 3.20 3.40 2kj1A1 HIS 58 HD2 0.01 -0.00 0.00 -0.04 6.97 6.93 2kj1A1 HIS 58 HE1 0.01 -0.02 0.02 -0.04 7.75 7.71 2kj1A1 SER 59 H 0.12 0.85 -0.08 -0.55 8.46 8.80 2kj1A1 SER 59 HA -0.02 -0.05 0.39 -0.75 4.49 4.06 2kj1A1 SER 59 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 2kj1A1 SER 59 HB3 0.08 0.16 0.24 -0.04 3.93 4.36 2kj1A1 TYR 60 H 0.20 0.55 -0.03 -0.55 8.29 8.46 2kj1A1 TYR 60 HA 0.02 -0.05 0.38 -0.75 4.56 4.15 2kj1A1 TYR 60 HB2 0.02 0.05 0.16 -0.04 3.06 3.25 2kj1A1 TYR 60 HB3 0.03 0.08 0.11 -0.04 2.98 3.15 2kj1A1 TYR 60 HD2 0.01 0.02 -0.04 -0.04 7.15 7.11 2kj1A1 TYR 60 HE2 0.01 0.00 0.01 -0.04 6.85 6.83 2kj1A1 GLN 61 H 0.21 0.45 -0.28 -0.55 8.47 8.30 2kj1A1 GLN 61 HA 0.10 -0.07 0.37 -0.75 4.36 4.01 2kj1A1 GLN 61 HB2 0.13 0.07 0.21 -0.04 2.15 2.52 2kj1A1 GLN 61 HB3 0.24 0.05 0.20 -0.04 2.02 2.46 2kj1A1 GLN 61 HG2 0.05 -0.07 0.00 -0.04 2.40 2.34 2kj1A1 GLN 61 HG3 0.04 -0.02 0.05 -0.04 2.39 2.42 2kj1A1 GLN 61 HE21 -0.09 -0.00 0.01 -0.04 6.97 6.85 2kj1A1 GLN 61 HE22 -0.15 -0.01 0.01 -0.04 7.69 7.49 2kj1A1 LYS 62 H 0.12 0.48 -0.01 -0.55 8.42 8.46 2kj1A1 LYS 62 HA 0.02 -0.05 0.34 -0.75 4.32 3.88 2kj1A1 LYS 62 HB2 -0.03 0.14 0.15 -0.04 1.87 2.08 2kj1A1 LYS 62 HB3 -0.03 -0.06 0.03 -0.04 1.79 1.69 2kj1A1 LYS 62 HG2 0.07 0.04 0.13 -0.04 1.46 1.66 2kj1A1 LYS 62 HG3 -0.13 -0.02 0.04 -0.04 1.46 1.31 2kj1A1 LYS 62 HD2 0.02 -0.02 0.04 -0.04 1.69 1.68 2kj1A1 LYS 62 HD3 0.04 -0.02 0.01 -0.04 1.68 1.68 2kj1A1 LYS 62 HE2 -0.05 0.01 0.00 -0.04 2.99 2.91 2kj1A1 LYS 62 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.91 2kj1A1 GLU 63 H -0.08 0.47 -0.28 -0.55 8.60 8.17 2kj1A1 GLU 63 HA -0.10 -0.04 0.41 -0.75 4.29 3.80 2kj1A1 GLU 63 HB2 -0.52 0.07 0.27 -0.04 2.09 1.87 2kj1A1 GLU 63 HB3 -0.25 -0.08 0.07 -0.04 1.99 1.69 2kj1A1 GLU 63 HG2 -0.11 0.27 0.06 -0.04 2.34 2.53 2kj1A1 GLU 63 HG3 -0.17 -0.07 0.00 -0.04 2.34 2.06 2kj1A1 ILE 64 H -0.29 0.53 0.13 -0.55 8.25 8.07 2kj1A1 ILE 64 HA -0.11 -0.04 0.45 -0.75 4.18 3.73 2kj1A1 ILE 64 HB -0.08 -0.02 0.14 -0.04 1.89 1.89 2kj1A1 ILE 64 HG12 0.03 -0.00 -0.00 -0.04 1.49 1.48 2kj1A1 ILE 64 HG13 -0.00 0.01 -0.24 -0.04 1.21 0.94 2kj1A1 ILE 64 HG23 -0.01 0.06 0.16 -0.04 0.93 1.10 2kj1A1 ILE 64 HD13 -0.01 -0.03 0.05 -0.04 0.88 0.86 2kj1A1 GLN 65 H -0.03 0.68 -0.13 -0.55 8.47 8.44 2kj1A1 GLN 65 HA -0.01 -0.05 0.40 -0.75 4.36 3.95 2kj1A1 GLN 65 HB2 0.00 0.13 0.05 -0.04 2.15 2.29 2kj1A1 GLN 65 HB3 0.00 -0.08 0.13 -0.04 2.02 2.03 2kj1A1 GLN 65 HG2 0.01 -0.09 0.04 -0.04 2.40 2.32 2kj1A1 GLN 65 HG3 0.02 0.10 -0.15 -0.04 2.39 2.32 2kj1A1 GLN 65 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 2kj1A1 GLN 65 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 2kj1A1 ALA 66 H -0.05 0.54 -0.82 -0.55 8.40 7.52 2kj1A1 ALA 66 HA -0.02 -0.01 0.63 -0.75 4.34 4.19 2kj1A1 ALA 66 HB3 -0.04 0.00 0.20 -0.04 1.41 1.52 2kj1A1 LYS 67 H -0.05 0.50 0.19 -0.55 8.42 8.51 2kj1A1 LYS 67 HA -0.02 -0.02 0.43 -0.75 4.32 3.95 2kj1A1 LYS 67 HB2 -0.03 -0.00 0.16 -0.04 1.87 1.95 2kj1A1 LYS 67 HB3 -0.03 0.12 0.15 -0.04 1.79 1.99 2kj1A1 LYS 67 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.35 2kj1A1 LYS 67 HG3 -0.01 -0.09 0.16 -0.04 1.46 1.48 2kj1A1 LYS 67 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.67 2kj1A1 LYS 67 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 2kj1A1 LYS 67 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2kj1A1 LYS 67 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 2kj1A1 GLU 68 H -0.02 0.37 -0.63 -0.55 8.60 7.77 2kj1A1 GLU 68 HA -0.01 0.02 0.43 -0.75 4.29 3.98 2kj1A1 GLU 68 HB2 -0.01 0.02 0.08 -0.04 2.09 2.13 2kj1A1 GLU 68 HB3 -0.01 0.16 0.17 -0.04 1.99 2.27 2kj1A1 GLU 68 HG2 -0.00 0.00 -0.19 -0.04 2.34 2.11 2kj1A1 GLU 68 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.27 2kj1A1 THR 69 H -0.01 0.50 0.05 -0.55 8.28 8.28 2kj1A1 THR 69 HA -0.00 -0.00 0.42 -0.75 4.39 4.05 2kj1A1 THR 69 HB -0.01 -0.01 0.02 -0.04 4.32 4.28 2kj1A1 THR 69 HG23 -0.00 -0.02 0.09 -0.04 1.22 1.24 2kj1A1 MET 70 H -0.01 0.58 -0.49 -0.55 8.47 8.00 2kj1A1 MET 70 HA -0.01 0.00 0.49 -0.75 4.52 4.25 2kj1A1 MET 70 HB2 -0.01 0.19 0.07 -0.04 2.15 2.36 2kj1A1 MET 70 HB3 -0.01 0.01 0.17 -0.04 2.03 2.16 2kj1A1 MET 70 HG2 -0.01 -0.01 -0.01 -0.04 2.63 2.55 2kj1A1 MET 70 HG3 -0.01 -0.06 -0.02 -0.04 2.56 2.43 2kj1A1 MET 70 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 2kj1A1 LYS 71 H -0.01 0.81 0.13 -0.55 8.42 8.80 2kj1A1 LYS 71 HA -0.00 -0.06 0.38 -0.75 4.32 3.88 2kj1A1 LYS 71 HB2 -0.01 0.28 0.27 -0.04 1.87 2.37 2kj1A1 LYS 71 HB3 -0.00 -0.02 0.01 -0.04 1.79 1.74 2kj1A1 LYS 71 HG2 -0.00 -0.02 0.11 -0.04 1.46 1.50 2kj1A1 LYS 71 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.47 2kj1A1 LYS 71 HD2 -0.00 -0.03 0.15 -0.04 1.69 1.77 2kj1A1 LYS 71 HD3 -0.00 -0.04 0.09 -0.04 1.68 1.69 2kj1A1 LYS 71 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 2kj1A1 LYS 71 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 2kj1A1 GLU 72 H -0.00 0.32 -0.93 -0.55 8.60 7.44 2kj1A1 GLU 72 HA -0.00 0.00 0.51 -0.75 4.29 4.05 2kj1A1 GLU 72 HB2 -0.00 0.15 0.17 -0.04 2.09 2.37 2kj1A1 GLU 72 HB3 -0.00 -0.04 -0.00 -0.04 1.99 1.91 2kj1A1 GLU 72 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.27 2kj1A1 GLU 72 HG3 -0.00 0.01 -0.02 -0.04 2.34 2.29 2kj1A1 VAL 73 H -0.00 0.57 0.15 -0.55 8.24 8.41 2kj1A1 VAL 73 HA -0.00 -0.03 0.42 -0.75 4.13 3.77 2kj1A1 VAL 73 HB -0.00 0.09 0.20 -0.04 2.12 2.36 2kj1A1 VAL 73 HG13 -0.00 -0.03 -0.00 -0.04 0.97 0.90 2kj1A1 VAL 73 HG23 -0.00 0.01 0.15 -0.04 0.95 1.07 2kj1A1 LEU 74 H -0.00 0.44 -0.42 -0.55 8.37 7.84 2kj1A1 LEU 74 HA 0.00 0.02 0.60 -0.75 4.35 4.21 2kj1A1 LEU 74 HB2 -0.00 0.10 0.10 -0.04 1.64 1.80 2kj1A1 LEU 74 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 2kj1A1 LEU 74 HG -0.00 0.10 -0.04 -0.04 1.64 1.66 2kj1A1 LEU 74 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2kj1A1 LEU 74 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 2kj1A1 SER 75 H -0.00 0.60 0.05 -0.55 8.46 8.56 2kj1A1 SER 75 HA -0.00 -0.04 0.38 -0.75 4.49 4.07 2kj1A1 SER 75 HB2 -0.00 0.05 0.16 -0.04 3.95 4.12 2kj1A1 SER 75 HB3 -0.00 -0.07 0.11 -0.04 3.93 3.93 2kj1A1 ASP 76 H -0.00 0.50 -0.56 -0.55 8.40 7.79 2kj1A1 ASP 76 HA -0.01 0.04 0.55 -0.75 4.63 4.46 2kj1A1 ASP 76 HB2 0.00 0.06 0.15 -0.04 2.71 2.88 2kj1A1 ASP 76 HB3 -0.00 -0.05 0.03 -0.04 2.70 2.64 2kj1A1 ASN 77 H 0.00 0.53 0.12 -0.55 8.53 8.64 2kj1A1 ASN 77 HA 0.02 -0.03 0.40 -0.75 4.76 4.39 2kj1A1 ASN 77 HB2 0.01 0.15 0.26 -0.04 2.88 3.25 2kj1A1 ASN 77 HB3 0.01 -0.03 0.21 -0.04 2.79 2.94 2kj1A1 ASN 77 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 2kj1A1 ASN 77 HD22 0.01 -0.03 0.01 -0.04 7.74 7.70 2kj1A1 MET 78 H 0.00 0.75 -0.15 -0.55 8.47 8.52 2kj1A1 MET 78 HA 0.01 -0.05 0.42 -0.75 4.52 4.15 2kj1A1 MET 78 HB2 -0.00 0.11 0.04 -0.04 2.15 2.26 2kj1A1 MET 78 HB3 -0.00 -0.06 0.00 -0.04 2.03 1.93 2kj1A1 MET 78 HG2 0.00 -0.08 0.02 -0.04 2.63 2.53 2kj1A1 MET 78 HG3 0.00 0.06 -0.10 -0.04 2.56 2.49 2kj1A1 MET 78 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.05 2kj1A1 GLU 79 H -0.01 0.42 -0.21 -0.55 8.60 8.25 2kj1A1 GLU 79 HA -0.03 -0.04 0.34 -0.75 4.29 3.80 2kj1A1 GLU 79 HB2 -0.02 0.18 0.27 -0.04 2.09 2.48 2kj1A1 GLU 79 HB3 -0.02 0.04 0.21 -0.04 1.99 2.18 2kj1A1 GLU 79 HG2 -0.03 -0.04 -0.05 -0.04 2.34 2.17 2kj1A1 GLU 79 HG3 -0.04 -0.02 -0.01 -0.04 2.34 2.22 2kj1A1 VAL 80 H -0.02 0.58 -0.22 -0.55 8.24 8.03 2kj1A1 VAL 80 HA -0.15 0.00 0.42 -0.75 4.13 3.65 2kj1A1 VAL 80 HB 0.04 0.15 0.17 -0.04 2.12 2.45 2kj1A1 VAL 80 HG13 0.14 -0.03 -0.00 -0.04 0.97 1.04 2kj1A1 VAL 80 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 2kj1A1 LEU 81 H 0.01 0.53 -0.04 -0.55 8.37 8.32 2kj1A1 LEU 81 HA 0.23 -0.04 0.45 -0.75 4.35 4.23 2kj1A1 LEU 81 HB2 0.05 0.08 0.18 -0.04 1.64 1.90 2kj1A1 LEU 81 HB3 0.03 0.00 0.20 -0.04 1.64 1.82 2kj1A1 LEU 81 HG 0.04 -0.02 0.00 -0.04 1.64 1.62 2kj1A1 LEU 81 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.84 2kj1A1 LEU 81 HD23 0.08 -0.01 0.03 -0.04 0.89 0.94 2kj1A1 SER 82 H -0.03 0.79 0.06 -0.55 8.46 8.74 2kj1A1 SER 82 HA -0.01 -0.09 0.33 -0.75 4.49 3.96 2kj1A1 SER 82 HB2 -0.04 0.08 -0.04 -0.04 3.95 3.91 2kj1A1 SER 82 HB3 -0.02 -0.08 0.10 -0.04 3.93 3.89 2kj1A1 ASP 83 H -0.22 0.13 -1.31 -0.55 8.40 6.46 2kj1A1 ASP 83 HA -0.13 -0.01 0.50 -0.75 4.63 4.23 2kj1A1 ASP 83 HB2 -0.23 0.11 0.20 -0.04 2.71 2.75 2kj1A1 ASP 83 HB3 -0.67 -0.04 0.28 -0.04 2.70 2.24 2kj1A1 HIS 84 H -1.23 0.33 0.16 -0.55 8.41 7.13 2kj1A1 HIS 84 HA -0.00 -0.01 0.45 -0.75 4.63 4.31 2kj1A1 HIS 84 HB2 -0.00 -0.07 0.11 -0.04 3.26 3.26 2kj1A1 HIS 84 HB3 -0.00 -0.06 0.13 -0.04 3.20 3.23 2kj1A1 HIS 84 HD2 -0.00 -0.03 0.23 -0.04 6.97 7.12 2kj1A1 HIS 84 HE1 -0.00 -0.08 0.02 -0.04 7.75 7.65 2kj1A1 ILE 85 H 0.12 0.28 -0.04 -0.55 8.25 8.06 2kj1A1 ILE 85 HA 0.05 -0.11 0.31 -0.75 4.18 3.67 2kj1A1 ILE 85 HB -0.00 0.32 -0.52 -0.04 1.89 1.65 2kj1A1 ILE 85 HG12 0.01 -0.22 0.12 -0.04 1.49 1.37 2kj1A1 ILE 85 HG13 0.01 -0.03 0.05 -0.04 1.21 1.20 2kj1A1 ILE 85 HG23 0.01 0.01 -0.05 -0.04 0.93 0.86 2kj1A1 ILE 85 HD13 -0.00 -0.00 0.04 -0.04 0.88 0.88 2kj1A1 VAL 86 H 0.02 0.09 0.15 -0.55 8.24 7.95 2kj1A1 VAL 86 HA 0.02 -0.42 0.59 -0.75 4.13 3.57 2kj1A1 VAL 86 HB 0.01 -0.05 0.15 -0.04 2.12 2.19 2kj1A1 VAL 86 HG13 0.01 0.03 0.10 -0.04 0.97 1.07 2kj1A1 VAL 86 HG23 0.01 -0.04 -0.10 -0.04 0.95 0.78 2kj1A1 ILE 87 H 0.02 -0.11 0.38 -0.55 8.25 7.98 2kj1A1 ILE 87 HA 0.01 0.16 0.91 -0.75 4.18 4.50 2kj1A1 ILE 87 HB 0.02 0.07 0.04 -0.04 1.89 1.98 2kj1A1 ILE 87 HG12 0.03 0.16 -0.50 -0.04 1.49 1.14 2kj1A1 ILE 87 HG13 0.03 -0.03 0.04 -0.04 1.21 1.21 2kj1A1 ILE 87 HG23 0.01 0.01 0.00 -0.04 0.93 0.92 2kj1A1 ILE 87 HD13 0.01 -0.01 0.05 -0.04 0.88 0.89 2kj1A1 GLU 88 H 0.01 0.22 0.09 -0.55 8.60 8.37 2kj1A1 GLU 88 HA 0.00 -0.03 0.37 -0.75 4.29 3.88 2kj1A1 GLU 88 HB2 0.00 0.05 0.01 -0.04 2.09 2.11 2kj1A1 GLU 88 HB3 0.00 0.02 0.10 -0.04 1.99 2.07 2kj1A1 GLU 88 HG2 0.01 0.01 0.13 -0.04 2.34 2.44 2kj1A1 GLU 88 HG3 0.01 0.01 0.17 -0.04 2.34 2.48 2kj1A1 GLY 89 H 0.00 0.10 0.14 -0.55 8.43 8.12 2kj1A1 GLY 89 HA2 0.00 -0.00 0.42 -0.51 4.01 3.92 2kj1A1 GLY 89 HA3 0.00 0.19 0.65 -0.51 4.01 4.35 2kj1A1 LEU 90 H 0.01 0.41 -0.98 -0.55 8.37 7.26 2kj1A1 LEU 90 HA 0.00 0.15 0.84 -0.75 4.35 4.58 2kj1A1 LEU 90 HB2 0.01 -0.00 -0.09 -0.04 1.64 1.51 2kj1A1 LEU 90 HB3 0.01 0.02 0.15 -0.04 1.64 1.79 2kj1A1 LEU 90 HG 0.00 -0.04 -0.05 -0.04 1.64 1.52 2kj1A1 LEU 90 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2kj1A1 LEU 90 HD23 0.01 0.00 0.00 -0.04 0.89 0.86 2kj1A1 SER 91 H 0.00 0.13 -0.26 -0.55 8.46 7.79 2kj1A1 SER 91 HA 0.01 -0.27 0.59 -0.75 4.49 4.07 2kj1A1 SER 91 HB2 0.00 -0.31 0.07 -0.04 3.95 3.67 2kj1A1 SER 91 HB3 0.01 0.07 0.02 -0.04 3.93 3.98 2kj1A1 ALA 92 H 0.02 0.20 0.32 -0.55 8.40 8.39 2kj1A1 ALA 92 HA -0.01 0.09 0.30 -0.75 4.34 3.97 2kj1A1 ALA 92 HB3 0.02 0.10 -0.09 -0.04 1.41 1.40 2kj1A1 GLU 93 H 0.01 0.00 -0.26 -0.55 8.60 7.81 2kj1A1 GLU 93 HA 0.00 0.11 0.35 -0.75 4.29 4.00 2kj1A1 GLU 93 HB2 0.01 -0.08 0.11 -0.04 2.09 2.08 2kj1A1 GLU 93 HB3 0.00 0.07 -0.02 -0.04 1.99 2.00 2kj1A1 GLU 93 HG2 0.01 0.05 -0.00 -0.04 2.34 2.35 2kj1A1 GLU 93 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.30 2kj1A1 GLU 94 H 0.00 0.02 -0.11 -0.55 8.60 7.97 2kj1A1 GLU 94 HA -0.00 0.02 0.31 -0.75 4.29 3.86 2kj1A1 GLU 94 HB2 0.00 -0.04 0.11 -0.04 2.09 2.12 2kj1A1 GLU 94 HB3 0.00 0.06 0.07 -0.04 1.99 2.08 2kj1A1 GLU 94 HG2 -0.00 0.01 -0.08 -0.04 2.34 2.22 2kj1A1 GLU 94 HG3 0.00 -0.00 0.05 -0.04 2.34 2.34 2kj1A1 ILE 95 H -0.00 0.66 -0.39 -0.55 8.25 7.97 2kj1A1 ILE 95 HA -0.01 -0.04 0.32 -0.75 4.18 3.69 2kj1A1 ILE 95 HB -0.01 0.16 0.15 -0.04 1.89 2.15 2kj1A1 ILE 95 HG12 -0.01 -0.04 -0.03 -0.04 1.49 1.38 2kj1A1 ILE 95 HG13 -0.00 -0.00 -0.09 -0.04 1.21 1.08 2kj1A1 ILE 95 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.70 2kj1A1 ILE 95 HD13 -0.01 -0.01 -0.27 -0.04 0.88 0.55 2kj1A1 ILE 96 H -0.01 0.59 0.01 -0.55 8.25 8.28 2kj1A1 ILE 96 HA -0.01 -0.06 0.33 -0.75 4.18 3.68 2kj1A1 ILE 96 HB -0.00 0.18 0.20 -0.04 1.89 2.23 2kj1A1 ILE 96 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.42 2kj1A1 ILE 96 HG13 -0.02 0.00 0.11 -0.04 1.21 1.27 2kj1A1 ILE 96 HG23 -0.01 -0.03 -0.13 -0.04 0.93 0.73 2kj1A1 ILE 96 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.77 2kj1A1 LYS 97 H -0.00 0.42 -0.36 -0.55 8.42 7.92 2kj1A1 LYS 97 HA -0.00 -0.03 0.37 -0.75 4.32 3.90 2kj1A1 LYS 97 HB2 -0.00 0.06 0.15 -0.04 1.87 2.04 2kj1A1 LYS 97 HB3 -0.00 -0.02 0.08 -0.04 1.79 1.81 2kj1A1 LYS 97 HG2 -0.00 -0.02 0.00 -0.04 1.46 1.40 2kj1A1 LYS 97 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.39 2kj1A1 LYS 97 HD2 -0.00 -0.01 -0.13 -0.04 1.69 1.51 2kj1A1 LYS 97 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2kj1A1 LYS 97 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.90 2kj1A1 LYS 97 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2kj1A1 MET 98 H -0.00 0.51 0.09 -0.55 8.47 8.52 2kj1A1 MET 98 HA -0.00 -0.05 0.39 -0.75 4.52 4.10 2kj1A1 MET 98 HB2 -0.01 0.15 0.16 -0.04 2.15 2.42 2kj1A1 MET 98 HB3 -0.00 -0.06 0.04 -0.04 2.03 1.96 2kj1A1 MET 98 HG2 -0.00 -0.06 0.11 -0.04 2.63 2.64 2kj1A1 MET 98 HG3 -0.00 0.00 -0.00 -0.04 2.56 2.52 2kj1A1 MET 98 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 2kj1A1 GLY 99 H -0.01 0.47 -0.36 -0.55 8.43 7.98 2kj1A1 GLY 99 HA2 -0.01 0.04 0.47 -0.51 4.01 4.00 2kj1A1 GLY 99 HA3 -0.01 -0.03 0.25 -0.51 4.01 3.71 2kj1A1 GLU 100 H -0.01 0.71 -0.10 -0.55 8.60 8.66 2kj1A1 GLU 100 HA -0.00 -0.04 0.47 -0.75 4.29 3.97 2kj1A1 GLU 100 HB2 -0.00 0.08 0.19 -0.04 2.09 2.31 2kj1A1 GLU 100 HB3 -0.00 -0.09 0.04 -0.04 1.99 1.90 2kj1A1 GLU 100 HG2 -0.01 -0.03 -0.05 -0.04 2.34 2.22 2kj1A1 GLU 100 HG3 -0.00 -0.05 -0.24 -0.04 2.34 2.00 2kj1A1 THR 101 H -0.00 0.45 -0.24 -0.55 8.28 7.94 2kj1A1 THR 101 HA -0.00 0.01 0.42 -0.75 4.39 4.07 2kj1A1 THR 101 HB -0.00 -0.06 0.03 -0.04 4.32 4.25 2kj1A1 THR 101 HG23 -0.00 0.03 -0.03 -0.04 1.22 1.18 2kj1A1 VAL 102 H -0.00 0.31 -0.25 -0.55 8.24 7.75 2kj1A1 VAL 102 HA -0.00 0.12 0.72 -0.75 4.13 4.22 2kj1A1 VAL 102 HB -0.00 0.03 0.11 -0.04 2.12 2.21 2kj1A1 VAL 102 HG13 -0.00 -0.04 -0.06 -0.04 0.97 0.83 2kj1A1 VAL 102 HG23 -0.00 0.00 -0.21 -0.04 0.95 0.70 2kj1A1 LEU 103 H -0.00 0.29 -0.06 -0.55 8.37 8.05 2kj1A1 LEU 103 HA -0.01 0.19 0.40 -0.75 4.35 4.17 2kj1A1 LEU 103 HB2 -0.00 0.03 0.09 -0.04 1.64 1.72 2kj1A1 LEU 103 HB3 -0.00 -0.05 0.08 -0.04 1.64 1.62 2kj1A1 LEU 103 HG -0.01 0.16 0.01 -0.04 1.64 1.77 2kj1A1 LEU 103 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.87 2kj1A1 LEU 103 HD23 -0.01 -0.02 0.05 -0.04 0.89 0.87