============================================================================= 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 12.718 -5.418 10.225 -99.200 -91.000 TYR 18 0.840 6.528 3.202 11.718 -99.200 -91.000 HIS 42 0.900 2.571 6.678 -23.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj1A9 GLY 43 H 0.00 0.06 0.11 -0.55 8.43 8.05 2kj1A9 GLY 43 HA2 0.00 -0.07 0.16 -0.51 4.01 3.59 2kj1A9 GLY 43 HA3 0.00 -0.05 0.19 -0.51 4.01 3.64 2kj1A9 PRO 44 HA 0.00 0.04 0.32 -0.51 4.44 4.29 2kj1A9 PRO 44 HB2 0.00 0.00 -0.06 -0.04 2.28 2.18 2kj1A9 PRO 44 HB3 0.00 -0.01 0.11 -0.04 2.02 2.07 2kj1A9 PRO 44 HG2 0.00 0.05 0.05 -0.04 2.03 2.10 2kj1A9 PRO 44 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2kj1A9 PRO 44 HD2 0.00 0.11 0.15 -0.04 3.68 3.90 2kj1A9 PRO 44 HD3 0.00 0.14 0.15 -0.04 3.65 3.90 2kj1A9 ASN 45 H 0.00 0.12 0.17 -0.55 8.53 8.28 2kj1A9 ASN 45 HA 0.00 0.23 0.84 -0.75 4.76 5.08 2kj1A9 ASN 45 HB2 0.00 0.26 -0.07 -0.04 2.88 3.04 2kj1A9 ASN 45 HB3 0.00 -0.07 0.14 -0.04 2.79 2.82 2kj1A9 ASN 45 HD21 0.00 0.10 0.02 -0.04 7.03 7.12 2kj1A9 ASN 45 HD22 0.00 0.03 0.03 -0.04 7.74 7.76 2kj1A9 LYS 46 H 0.00 0.31 0.14 -0.55 8.42 8.31 2kj1A9 LYS 46 HA 0.00 0.05 0.39 -0.75 4.32 4.00 2kj1A9 LYS 46 HB2 0.00 0.05 0.07 -0.04 1.87 1.95 2kj1A9 LYS 46 HB3 0.00 0.07 0.14 -0.04 1.79 1.96 2kj1A9 LYS 46 HG2 0.00 -0.02 0.12 -0.04 1.46 1.52 2kj1A9 LYS 46 HG3 0.00 0.01 -0.10 -0.04 1.46 1.33 2kj1A9 LYS 46 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 2kj1A9 LYS 46 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 2kj1A9 LYS 46 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2kj1A9 LYS 46 HE3 0.00 0.04 -0.00 -0.04 2.99 2.99 2kj1A9 GLU 47 H 0.00 0.05 -0.62 -0.55 8.60 7.49 2kj1A9 GLU 47 HA 0.00 0.11 0.51 -0.75 4.29 4.15 2kj1A9 GLU 47 HB2 0.00 0.00 0.03 -0.04 2.09 2.08 2kj1A9 GLU 47 HB3 0.00 0.05 0.07 -0.04 1.99 2.06 2kj1A9 GLU 47 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 2kj1A9 GLU 47 HG3 0.00 -0.06 -0.05 -0.04 2.34 2.19 2kj1A9 THR 48 H 0.00 0.85 -0.03 -0.55 8.28 8.55 2kj1A9 THR 48 HA 0.01 0.15 0.71 -0.75 4.39 4.50 2kj1A9 THR 48 HB 0.00 0.01 0.05 -0.04 4.32 4.34 2kj1A9 THR 48 HG23 0.00 0.02 0.04 -0.04 1.22 1.24 2kj1A9 ILE 49 H 0.00 0.25 0.03 -0.55 8.25 7.99 2kj1A9 ILE 49 HA 0.01 0.09 0.42 -0.75 4.18 3.93 2kj1A9 ILE 49 HB 0.00 0.04 0.04 -0.04 1.89 1.93 2kj1A9 ILE 49 HG12 0.00 -0.04 0.05 -0.04 1.49 1.47 2kj1A9 ILE 49 HG13 0.00 -0.02 0.17 -0.04 1.21 1.32 2kj1A9 ILE 49 HG23 0.00 0.01 0.01 -0.04 0.93 0.91 2kj1A9 ILE 49 HD13 0.00 0.01 -0.15 -0.04 0.88 0.70 2kj1A9 ASN 50 H 0.00 0.31 -0.34 -0.55 8.53 7.95 2kj1A9 ASN 50 HA 0.01 0.06 0.48 -0.75 4.76 4.56 2kj1A9 ASN 50 HB2 0.00 0.09 0.16 -0.04 2.88 3.09 2kj1A9 ASN 50 HB3 0.01 -0.01 -0.02 -0.04 2.79 2.73 2kj1A9 ASN 50 HD21 0.00 -0.06 0.02 -0.04 7.03 6.96 2kj1A9 ASN 50 HD22 0.00 0.48 0.13 -0.04 7.74 8.31 2kj1A9 ARG 51 H 0.01 0.34 -0.26 -0.55 8.46 7.99 2kj1A9 ARG 51 HA 0.01 -0.00 0.41 -0.75 4.34 4.01 2kj1A9 ARG 51 HB2 0.01 0.19 0.33 -0.04 1.90 2.39 2kj1A9 ARG 51 HB3 0.01 -0.00 0.02 -0.04 1.80 1.79 2kj1A9 ARG 51 HG2 0.01 -0.05 0.11 -0.04 1.67 1.70 2kj1A9 ARG 51 HG3 0.01 0.01 0.12 -0.04 1.67 1.77 2kj1A9 ARG 51 HD2 0.01 -0.01 0.04 -0.04 3.22 3.21 2kj1A9 ARG 51 HD3 0.01 0.02 0.05 -0.04 3.22 3.25 2kj1A9 GLU 52 H 0.01 0.40 -0.36 -0.55 8.60 8.10 2kj1A9 GLU 52 HA 0.01 0.06 0.54 -0.75 4.29 4.15 2kj1A9 GLU 52 HB2 0.01 -0.02 0.03 -0.04 2.09 2.07 2kj1A9 GLU 52 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 2kj1A9 GLU 52 HG2 0.01 0.14 0.19 -0.04 2.34 2.63 2kj1A9 GLU 52 HG3 0.01 0.09 0.05 -0.04 2.34 2.45 2kj1A9 VAL 53 H 0.01 0.38 -0.15 -0.55 8.24 7.94 2kj1A9 VAL 53 HA 0.02 0.05 0.52 -0.75 4.13 3.96 2kj1A9 VAL 53 HB 0.01 0.03 0.22 -0.04 2.12 2.34 2kj1A9 VAL 53 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 2kj1A9 VAL 53 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 2kj1A9 SER 54 H 0.02 0.79 -0.09 -0.55 8.46 8.63 2kj1A9 SER 54 HA 0.02 0.03 0.46 -0.75 4.49 4.25 2kj1A9 SER 54 HB2 0.02 0.07 0.10 -0.04 3.95 4.09 2kj1A9 SER 54 HB3 0.03 0.01 0.16 -0.04 3.93 4.09 2kj1A9 ILE 55 H 0.03 0.49 -0.02 -0.55 8.25 8.21 2kj1A9 ILE 55 HA 0.10 -0.03 0.37 -0.75 4.18 3.86 2kj1A9 ILE 55 HB 0.03 0.11 0.11 -0.04 1.89 2.09 2kj1A9 ILE 55 HG12 0.04 -0.06 0.09 -0.04 1.49 1.52 2kj1A9 ILE 55 HG13 0.03 0.09 0.22 -0.04 1.21 1.51 2kj1A9 ILE 55 HG23 0.01 -0.03 0.02 -0.04 0.93 0.89 2kj1A9 ILE 55 HD13 0.02 0.01 0.01 -0.04 0.88 0.87 2kj1A9 LEU 56 H 0.04 0.26 -0.81 -0.55 8.37 7.31 2kj1A9 LEU 56 HA 0.04 -0.04 0.35 -0.75 4.35 3.95 2kj1A9 LEU 56 HB2 0.03 0.20 0.27 -0.04 1.64 2.10 2kj1A9 LEU 56 HB3 0.04 0.07 0.14 -0.04 1.64 1.84 2kj1A9 LEU 56 HG 0.03 -0.03 0.04 -0.04 1.64 1.63 2kj1A9 LEU 56 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 2kj1A9 LEU 56 HD23 0.03 0.00 0.03 -0.04 0.89 0.91 2kj1A9 ARG 57 H 0.05 0.50 -0.04 -0.55 8.46 8.42 2kj1A9 ARG 57 HA 0.06 -0.02 0.42 -0.75 4.34 4.05 2kj1A9 ARG 57 HB2 0.04 0.10 0.20 -0.04 1.90 2.21 2kj1A9 ARG 57 HB3 0.02 -0.06 0.06 -0.04 1.80 1.78 2kj1A9 ARG 57 HG2 0.01 -0.02 0.11 -0.04 1.67 1.73 2kj1A9 ARG 57 HG3 0.01 0.03 0.12 -0.04 1.67 1.79 2kj1A9 ARG 57 HD2 -0.04 -0.03 0.05 -0.04 3.22 3.16 2kj1A9 ARG 57 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.17 2kj1A9 HIS 58 H 0.15 0.40 -0.16 -0.55 8.41 8.26 2kj1A9 HIS 58 HA 0.04 -0.04 0.40 -0.75 4.63 4.28 2kj1A9 HIS 58 HB2 0.02 -0.02 0.10 -0.04 3.26 3.33 2kj1A9 HIS 58 HB3 0.02 0.12 0.18 -0.04 3.20 3.48 2kj1A9 HIS 58 HD2 0.01 0.00 0.00 -0.04 6.97 6.94 2kj1A9 HIS 58 HE1 0.01 -0.03 0.01 -0.04 7.75 7.70 2kj1A9 SER 59 H 0.07 0.80 -0.01 -0.55 8.46 8.77 2kj1A9 SER 59 HA -0.12 -0.07 0.34 -0.75 4.49 3.89 2kj1A9 SER 59 HB2 0.02 0.00 0.01 -0.04 3.95 3.94 2kj1A9 SER 59 HB3 -0.04 -0.08 0.08 -0.04 3.93 3.86 2kj1A9 TYR 60 H 0.19 0.52 -0.28 -0.55 8.29 8.17 2kj1A9 TYR 60 HA 0.01 -0.05 0.39 -0.75 4.56 4.16 2kj1A9 TYR 60 HB2 0.02 0.06 0.18 -0.04 3.06 3.28 2kj1A9 TYR 60 HB3 0.03 0.06 0.20 -0.04 2.98 3.23 2kj1A9 TYR 60 HD2 0.01 0.02 -0.10 -0.04 7.15 7.04 2kj1A9 TYR 60 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 2kj1A9 GLN 61 H 0.26 0.47 0.00 -0.55 8.47 8.66 2kj1A9 GLN 61 HA 0.18 -0.06 0.39 -0.75 4.36 4.11 2kj1A9 GLN 61 HB2 0.29 0.10 0.26 -0.04 2.15 2.76 2kj1A9 GLN 61 HB3 0.12 -0.06 0.06 -0.04 2.02 2.10 2kj1A9 GLN 61 HG2 0.17 0.10 0.16 -0.04 2.40 2.78 2kj1A9 GLN 61 HG3 0.08 -0.04 0.05 -0.04 2.39 2.44 2kj1A9 GLN 61 HE21 0.01 -0.00 0.01 -0.04 6.97 6.94 2kj1A9 GLN 61 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2kj1A9 LYS 62 H 0.16 0.40 -0.01 -0.55 8.42 8.42 2kj1A9 LYS 62 HA 0.05 -0.07 0.37 -0.75 4.32 3.90 2kj1A9 LYS 62 HB2 -0.04 -0.03 0.10 -0.04 1.87 1.86 2kj1A9 LYS 62 HB3 -0.07 0.14 0.10 -0.04 1.79 1.92 2kj1A9 LYS 62 HG2 -0.05 0.01 -0.12 -0.04 1.46 1.27 2kj1A9 LYS 62 HG3 -0.01 -0.08 0.08 -0.04 1.46 1.41 2kj1A9 LYS 62 HD2 -0.10 0.01 0.00 -0.04 1.69 1.56 2kj1A9 LYS 62 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.59 2kj1A9 LYS 62 HE2 0.04 -0.02 0.04 -0.04 2.99 3.02 2kj1A9 LYS 62 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2kj1A9 GLU 63 H -0.05 0.58 -0.35 -0.55 8.60 8.24 2kj1A9 GLU 63 HA -0.08 -0.07 0.42 -0.75 4.29 3.82 2kj1A9 GLU 63 HB2 -0.32 0.08 0.29 -0.04 2.09 2.09 2kj1A9 GLU 63 HB3 -0.18 -0.10 0.07 -0.04 1.99 1.74 2kj1A9 GLU 63 HG2 -0.09 -0.03 0.09 -0.04 2.34 2.27 2kj1A9 GLU 63 HG3 -0.14 -0.00 -0.06 -0.04 2.34 2.09 2kj1A9 ILE 64 H -0.18 0.53 0.16 -0.55 8.25 8.21 2kj1A9 ILE 64 HA -0.07 -0.04 0.40 -0.75 4.18 3.72 2kj1A9 ILE 64 HB -0.02 -0.03 0.14 -0.04 1.89 1.94 2kj1A9 ILE 64 HG12 0.07 -0.02 -0.01 -0.04 1.49 1.49 2kj1A9 ILE 64 HG13 0.03 0.01 -0.25 -0.04 1.21 0.95 2kj1A9 ILE 64 HG23 0.07 0.05 0.16 -0.04 0.93 1.17 2kj1A9 ILE 64 HD13 0.01 -0.02 0.03 -0.04 0.88 0.86 2kj1A9 GLN 65 H 0.01 0.59 -0.14 -0.55 8.47 8.39 2kj1A9 GLN 65 HA 0.01 -0.03 0.39 -0.75 4.36 3.97 2kj1A9 GLN 65 HB2 0.02 0.08 0.15 -0.04 2.15 2.36 2kj1A9 GLN 65 HB3 0.02 -0.06 0.04 -0.04 2.02 1.97 2kj1A9 GLN 65 HG2 0.03 -0.06 0.04 -0.04 2.40 2.37 2kj1A9 GLN 65 HG3 0.05 0.05 -0.22 -0.04 2.39 2.23 2kj1A9 GLN 65 HE21 0.05 -0.00 -0.05 -0.04 6.97 6.92 2kj1A9 GLN 65 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 2kj1A9 ALA 66 H -0.01 0.87 0.06 -0.55 8.40 8.78 2kj1A9 ALA 66 HA -0.01 -0.11 0.42 -0.75 4.34 3.89 2kj1A9 ALA 66 HB3 -0.03 0.02 0.17 -0.04 1.41 1.53 2kj1A9 LYS 67 H -0.03 0.72 -0.21 -0.55 8.42 8.34 2kj1A9 LYS 67 HA -0.02 -0.08 0.41 -0.75 4.32 3.87 2kj1A9 LYS 67 HB2 -0.04 -0.02 0.13 -0.04 1.87 1.90 2kj1A9 LYS 67 HB3 -0.02 0.20 0.17 -0.04 1.79 2.10 2kj1A9 LYS 67 HG2 -0.01 -0.04 -0.04 -0.04 1.46 1.32 2kj1A9 LYS 67 HG3 -0.02 -0.06 0.10 -0.04 1.46 1.44 2kj1A9 LYS 67 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 2kj1A9 LYS 67 HD3 -0.03 0.02 0.03 -0.04 1.68 1.67 2kj1A9 LYS 67 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2kj1A9 LYS 67 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 2kj1A9 GLU 68 H -0.01 0.69 -0.23 -0.55 8.60 8.50 2kj1A9 GLU 68 HA -0.00 -0.03 0.48 -0.75 4.29 3.98 2kj1A9 GLU 68 HB2 0.00 0.02 0.23 -0.04 2.09 2.30 2kj1A9 GLU 68 HB3 0.00 -0.08 0.07 -0.04 1.99 1.94 2kj1A9 GLU 68 HG2 0.00 0.31 0.23 -0.04 2.34 2.84 2kj1A9 GLU 68 HG3 0.01 -0.10 0.07 -0.04 2.34 2.28 2kj1A9 THR 69 H -0.00 0.40 0.06 -0.55 8.28 8.19 2kj1A9 THR 69 HA -0.00 -0.01 0.39 -0.75 4.39 4.01 2kj1A9 THR 69 HB -0.01 0.01 0.01 -0.04 4.32 4.29 2kj1A9 THR 69 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.22 2kj1A9 MET 70 H -0.01 0.72 -0.36 -0.55 8.47 8.27 2kj1A9 MET 70 HA -0.01 -0.04 0.46 -0.75 4.52 4.18 2kj1A9 MET 70 HB2 -0.01 0.08 0.09 -0.04 2.15 2.27 2kj1A9 MET 70 HB3 -0.01 0.11 0.21 -0.04 2.03 2.30 2kj1A9 MET 70 HG2 -0.01 -0.07 -0.05 -0.04 2.63 2.46 2kj1A9 MET 70 HG3 -0.01 -0.03 0.04 -0.04 2.56 2.52 2kj1A9 MET 70 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.02 2kj1A9 LYS 71 H -0.01 0.83 0.14 -0.55 8.42 8.83 2kj1A9 LYS 71 HA -0.01 -0.08 0.38 -0.75 4.32 3.86 2kj1A9 LYS 71 HB2 -0.01 0.12 0.24 -0.04 1.87 2.18 2kj1A9 LYS 71 HB3 -0.00 0.08 0.09 -0.04 1.79 1.91 2kj1A9 LYS 71 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.45 2kj1A9 LYS 71 HG3 -0.01 -0.08 0.16 -0.04 1.46 1.49 2kj1A9 LYS 71 HD2 -0.01 -0.02 0.08 -0.04 1.69 1.71 2kj1A9 LYS 71 HD3 -0.00 0.02 0.05 -0.04 1.68 1.70 2kj1A9 LYS 71 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.95 2kj1A9 LYS 71 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.97 2kj1A9 GLU 72 H -0.01 0.34 -1.02 -0.55 8.60 7.36 2kj1A9 GLU 72 HA -0.00 -0.01 0.52 -0.75 4.29 4.04 2kj1A9 GLU 72 HB2 -0.00 0.07 0.16 -0.04 2.09 2.28 2kj1A9 GLU 72 HB3 -0.00 0.03 0.13 -0.04 1.99 2.10 2kj1A9 GLU 72 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.26 2kj1A9 GLU 72 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 2kj1A9 VAL 73 H -0.01 0.52 0.21 -0.55 8.24 8.41 2kj1A9 VAL 73 HA -0.01 -0.02 0.40 -0.75 4.13 3.74 2kj1A9 VAL 73 HB -0.01 0.09 0.22 -0.04 2.12 2.38 2kj1A9 VAL 73 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.85 2kj1A9 VAL 73 HG23 -0.01 -0.01 0.11 -0.04 0.95 1.00 2kj1A9 LEU 74 H -0.01 0.46 -0.33 -0.55 8.37 7.95 2kj1A9 LEU 74 HA -0.01 -0.01 0.45 -0.75 4.35 4.03 2kj1A9 LEU 74 HB2 -0.01 0.16 0.13 -0.04 1.64 1.88 2kj1A9 LEU 74 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.56 2kj1A9 LEU 74 HG -0.01 0.07 -0.02 -0.04 1.64 1.64 2kj1A9 LEU 74 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 2kj1A9 LEU 74 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 2kj1A9 SER 75 H -0.01 0.52 -0.06 -0.55 8.46 8.37 2kj1A9 SER 75 HA -0.01 -0.06 0.38 -0.75 4.49 4.05 2kj1A9 SER 75 HB2 -0.01 0.05 0.13 -0.04 3.95 4.08 2kj1A9 SER 75 HB3 -0.01 -0.07 0.11 -0.04 3.93 3.92 2kj1A9 ASP 76 H -0.01 0.59 -0.31 -0.55 8.40 8.12 2kj1A9 ASP 76 HA -0.01 0.01 0.45 -0.75 4.63 4.32 2kj1A9 ASP 76 HB2 -0.01 0.14 0.11 -0.04 2.71 2.91 2kj1A9 ASP 76 HB3 -0.00 -0.07 0.09 -0.04 2.70 2.68 2kj1A9 ASN 77 H -0.02 0.44 -0.21 -0.55 8.53 8.20 2kj1A9 ASN 77 HA -0.03 0.02 0.58 -0.75 4.76 4.58 2kj1A9 ASN 77 HB2 -0.02 0.12 0.23 -0.04 2.88 3.17 2kj1A9 ASN 77 HB3 -0.02 -0.04 0.21 -0.04 2.79 2.89 2kj1A9 ASN 77 HD21 -0.01 0.03 0.00 -0.04 7.03 7.01 2kj1A9 ASN 77 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.66 2kj1A9 MET 78 H -0.03 0.76 0.15 -0.55 8.47 8.81 2kj1A9 MET 78 HA -0.04 -0.05 0.37 -0.75 4.52 4.04 2kj1A9 MET 78 HB2 -0.02 0.12 0.06 -0.04 2.15 2.27 2kj1A9 MET 78 HB3 -0.03 -0.04 0.09 -0.04 2.03 2.01 2kj1A9 MET 78 HG2 -0.02 0.01 0.07 -0.04 2.63 2.66 2kj1A9 MET 78 HG3 -0.02 0.00 -0.03 -0.04 2.56 2.47 2kj1A9 MET 78 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.04 2kj1A9 GLU 79 H -0.04 0.26 -1.00 -0.55 8.60 7.27 2kj1A9 GLU 79 HA -0.05 0.02 0.46 -0.75 4.29 3.97 2kj1A9 GLU 79 HB2 -0.02 0.18 0.14 -0.04 2.09 2.35 2kj1A9 GLU 79 HB3 -0.03 0.13 0.16 -0.04 1.99 2.21 2kj1A9 GLU 79 HG2 -0.02 -0.03 -0.13 -0.04 2.34 2.12 2kj1A9 GLU 79 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.28 2kj1A9 VAL 80 H -0.09 0.50 0.07 -0.55 8.24 8.17 2kj1A9 VAL 80 HA -0.39 0.01 0.44 -0.75 4.13 3.43 2kj1A9 VAL 80 HB -0.09 0.08 0.21 -0.04 2.12 2.29 2kj1A9 VAL 80 HG13 -0.03 -0.02 -0.00 -0.04 0.97 0.87 2kj1A9 VAL 80 HG23 0.00 0.05 0.13 -0.04 0.95 1.08 2kj1A9 LEU 81 H -0.15 0.45 -0.45 -0.55 8.37 7.68 2kj1A9 LEU 81 HA -0.16 0.11 0.58 -0.75 4.35 4.14 2kj1A9 LEU 81 HB2 -0.07 0.03 -0.02 -0.04 1.64 1.54 2kj1A9 LEU 81 HB3 -0.06 -0.01 0.08 -0.04 1.64 1.60 2kj1A9 LEU 81 HG -0.04 -0.03 -0.11 -0.04 1.64 1.42 2kj1A9 LEU 81 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.80 2kj1A9 LEU 81 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.75 2kj1A9 SER 82 H -0.08 0.62 0.11 -0.55 8.46 8.56 2kj1A9 SER 82 HA -0.03 -0.07 0.36 -0.75 4.49 4.00 2kj1A9 SER 82 HB2 -0.04 0.05 0.11 -0.04 3.95 4.03 2kj1A9 SER 82 HB3 -0.02 -0.09 0.15 -0.04 3.93 3.93 2kj1A9 ASP 83 H -0.18 0.13 -1.07 -0.55 8.40 6.73 2kj1A9 ASP 83 HA 0.04 0.09 0.73 -0.75 4.63 4.73 2kj1A9 ASP 83 HB2 -0.25 0.05 0.13 -0.04 2.71 2.60 2kj1A9 ASP 83 HB3 0.27 -0.07 -0.00 -0.04 2.70 2.86 2kj1A9 HIS 84 H -0.50 0.34 0.01 -0.55 8.41 7.71 2kj1A9 HIS 84 HA -0.00 0.06 0.57 -0.75 4.63 4.52 2kj1A9 HIS 84 HB2 -0.00 -0.03 0.19 -0.04 3.26 3.38 2kj1A9 HIS 84 HB3 -0.00 -0.08 0.21 -0.04 3.20 3.28 2kj1A9 HIS 84 HD2 -0.00 -0.10 0.09 -0.04 6.97 6.92 2kj1A9 HIS 84 HE1 -0.00 -0.03 0.02 -0.04 7.75 7.69 2kj1A9 ILE 85 H 0.03 0.14 -1.04 -0.55 8.25 6.83 2kj1A9 ILE 85 HA 0.01 -0.09 0.27 -0.75 4.18 3.62 2kj1A9 ILE 85 HB 0.00 0.18 -0.03 -0.04 1.89 2.01 2kj1A9 ILE 85 HG12 0.00 0.00 0.04 -0.04 1.49 1.49 2kj1A9 ILE 85 HG13 0.00 -0.31 0.14 -0.04 1.21 1.00 2kj1A9 ILE 85 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.70 2kj1A9 ILE 85 HD13 -0.02 0.04 -0.14 -0.04 0.88 0.73 2kj1A9 VAL 86 H 0.01 0.06 0.14 -0.55 8.24 7.90 2kj1A9 VAL 86 HA 0.02 -0.42 0.56 -0.75 4.13 3.53 2kj1A9 VAL 86 HB 0.01 -0.04 0.16 -0.04 2.12 2.21 2kj1A9 VAL 86 HG13 0.01 0.03 0.10 -0.04 0.97 1.07 2kj1A9 VAL 86 HG23 0.01 -0.03 -0.12 -0.04 0.95 0.77 2kj1A9 ILE 87 H 0.02 -0.02 0.27 -0.55 8.25 7.96 2kj1A9 ILE 87 HA 0.01 0.17 0.94 -0.75 4.18 4.55 2kj1A9 ILE 87 HB 0.02 0.20 -0.10 -0.04 1.89 1.97 2kj1A9 ILE 87 HG12 0.01 0.01 -0.17 -0.04 1.49 1.29 2kj1A9 ILE 87 HG13 0.01 -0.14 0.04 -0.04 1.21 1.08 2kj1A9 ILE 87 HG23 0.01 -0.08 -0.04 -0.04 0.93 0.78 2kj1A9 ILE 87 HD13 0.01 0.01 -0.00 -0.04 0.88 0.86 2kj1A9 GLU 88 H 0.01 0.22 0.09 -0.55 8.60 8.37 2kj1A9 GLU 88 HA 0.00 -0.05 0.38 -0.75 4.29 3.87 2kj1A9 GLU 88 HB2 0.00 0.03 0.13 -0.04 2.09 2.21 2kj1A9 GLU 88 HB3 0.00 0.04 0.14 -0.04 1.99 2.14 2kj1A9 GLU 88 HG2 0.00 0.04 -0.20 -0.04 2.34 2.14 2kj1A9 GLU 88 HG3 0.00 -0.05 0.05 -0.04 2.34 2.30 2kj1A9 GLY 89 H 0.00 0.09 0.14 -0.55 8.43 8.12 2kj1A9 GLY 89 HA2 0.00 0.00 0.41 -0.51 4.01 3.91 2kj1A9 GLY 89 HA3 0.00 0.23 0.77 -0.51 4.01 4.50 2kj1A9 LEU 90 H 0.00 0.42 -0.71 -0.55 8.37 7.54 2kj1A9 LEU 90 HA 0.00 0.12 0.80 -0.75 4.35 4.52 2kj1A9 LEU 90 HB2 -0.00 -0.01 -0.18 -0.04 1.64 1.41 2kj1A9 LEU 90 HB3 0.00 0.03 0.14 -0.04 1.64 1.78 2kj1A9 LEU 90 HG -0.00 0.01 0.00 -0.04 1.64 1.61 2kj1A9 LEU 90 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 2kj1A9 LEU 90 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 2kj1A9 SER 91 H 0.01 0.05 -0.13 -0.55 8.46 7.85 2kj1A9 SER 91 HA 0.01 -0.18 0.52 -0.75 4.49 4.08 2kj1A9 SER 91 HB2 0.01 0.11 0.00 -0.04 3.95 4.03 2kj1A9 SER 91 HB3 0.01 -0.02 0.17 -0.04 3.93 4.05 2kj1A9 ALA 92 H 0.02 0.13 0.33 -0.55 8.40 8.33 2kj1A9 ALA 92 HA 0.02 0.10 0.33 -0.75 4.34 4.04 2kj1A9 ALA 92 HB3 0.02 0.07 0.07 -0.04 1.41 1.53 2kj1A9 GLU 93 H 0.01 -0.06 -0.62 -0.55 8.60 7.38 2kj1A9 GLU 93 HA 0.01 0.12 0.46 -0.75 4.29 4.12 2kj1A9 GLU 93 HB2 0.01 -0.04 0.08 -0.04 2.09 2.09 2kj1A9 GLU 93 HB3 0.00 0.03 0.01 -0.04 1.99 1.98 2kj1A9 GLU 93 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 2kj1A9 GLU 93 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 2kj1A9 GLU 94 H 0.00 0.02 -0.01 -0.55 8.60 8.07 2kj1A9 GLU 94 HA 0.00 0.01 0.33 -0.75 4.29 3.88 2kj1A9 GLU 94 HB2 0.00 -0.04 0.14 -0.04 2.09 2.15 2kj1A9 GLU 94 HB3 0.00 0.03 0.09 -0.04 1.99 2.08 2kj1A9 GLU 94 HG2 0.00 0.04 -0.19 -0.04 2.34 2.15 2kj1A9 GLU 94 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 2kj1A9 ILE 95 H 0.01 0.43 -0.37 -0.55 8.25 7.76 2kj1A9 ILE 95 HA 0.00 0.00 0.37 -0.75 4.18 3.80 2kj1A9 ILE 95 HB 0.00 -0.00 -0.00 -0.04 1.89 1.85 2kj1A9 ILE 95 HG12 0.01 0.02 -0.27 -0.04 1.49 1.21 2kj1A9 ILE 95 HG13 0.00 -0.06 -0.05 -0.04 1.21 1.06 2kj1A9 ILE 95 HG23 0.01 0.05 -0.05 -0.04 0.93 0.90 2kj1A9 ILE 95 HD13 0.00 0.01 -0.03 -0.04 0.88 0.81 2kj1A9 ILE 96 H 0.01 0.43 -0.12 -0.55 8.25 8.02 2kj1A9 ILE 96 HA 0.01 -0.05 0.35 -0.75 4.18 3.73 2kj1A9 ILE 96 HB 0.01 0.12 0.33 -0.04 1.89 2.31 2kj1A9 ILE 96 HG12 0.01 -0.08 0.07 -0.04 1.49 1.44 2kj1A9 ILE 96 HG13 0.01 0.06 0.18 -0.04 1.21 1.42 2kj1A9 ILE 96 HG23 0.00 -0.04 -0.12 -0.04 0.93 0.74 2kj1A9 ILE 96 HD13 0.01 -0.05 -0.05 -0.04 0.88 0.75 2kj1A9 LYS 97 H 0.00 0.64 -0.19 -0.55 8.42 8.31 2kj1A9 LYS 97 HA 0.00 -0.02 0.38 -0.75 4.32 3.93 2kj1A9 LYS 97 HB2 0.00 -0.04 0.04 -0.04 1.87 1.84 2kj1A9 LYS 97 HB3 0.00 0.12 0.15 -0.04 1.79 2.02 2kj1A9 LYS 97 HG2 0.00 0.02 -0.21 -0.04 1.46 1.23 2kj1A9 LYS 97 HG3 0.00 -0.05 -0.12 -0.04 1.46 1.26 2kj1A9 LYS 97 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2kj1A9 LYS 97 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2kj1A9 LYS 97 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2kj1A9 LYS 97 HE3 0.00 0.00 -0.06 -0.04 2.99 2.89 2kj1A9 MET 98 H 0.00 0.49 0.07 -0.55 8.47 8.48 2kj1A9 MET 98 HA 0.00 -0.04 0.38 -0.75 4.52 4.12 2kj1A9 MET 98 HB2 0.00 0.12 0.18 -0.04 2.15 2.41 2kj1A9 MET 98 HB3 0.00 -0.05 0.05 -0.04 2.03 1.98 2kj1A9 MET 98 HG2 0.00 0.03 0.18 -0.04 2.63 2.80 2kj1A9 MET 98 HG3 0.00 -0.04 0.00 -0.04 2.56 2.49 2kj1A9 MET 98 HE3 0.00 -0.01 0.02 -0.04 2.10 2.07 2kj1A9 GLY 99 H 0.00 0.62 -0.35 -0.55 8.43 8.16 2kj1A9 GLY 99 HA2 0.00 -0.00 0.58 -0.51 4.01 4.08 2kj1A9 GLY 99 HA3 0.00 0.03 0.32 -0.51 4.01 3.85 2kj1A9 GLU 100 H 0.00 0.73 0.03 -0.55 8.60 8.81 2kj1A9 GLU 100 HA 0.00 -0.14 0.44 -0.75 4.29 3.84 2kj1A9 GLU 100 HB2 0.00 0.10 0.20 -0.04 2.09 2.35 2kj1A9 GLU 100 HB3 0.00 -0.09 0.04 -0.04 1.99 1.90 2kj1A9 GLU 100 HG2 0.00 -0.00 0.05 -0.04 2.34 2.35 2kj1A9 GLU 100 HG3 0.00 -0.05 -0.20 -0.04 2.34 2.04 2kj1A9 THR 101 H 0.00 0.47 -0.34 -0.55 8.28 7.86 2kj1A9 THR 101 HA 0.00 0.02 0.37 -0.75 4.39 4.03 2kj1A9 THR 101 HB 0.00 0.03 -0.01 -0.04 4.32 4.30 2kj1A9 THR 101 HG23 0.00 -0.02 0.03 -0.04 1.22 1.19 2kj1A9 VAL 102 H 0.00 0.20 -0.40 -0.55 8.24 7.49 2kj1A9 VAL 102 HA 0.00 0.18 0.78 -0.75 4.13 4.34 2kj1A9 VAL 102 HB 0.00 -0.07 0.14 -0.04 2.12 2.15 2kj1A9 VAL 102 HG13 0.00 -0.01 0.00 -0.04 0.97 0.92 2kj1A9 VAL 102 HG23 0.00 0.04 0.01 -0.04 0.95 0.96 2kj1A9 LEU 103 H 0.00 0.52 0.14 -0.55 8.37 8.48 2kj1A9 LEU 103 HA 0.00 -0.01 0.20 -0.75 4.35 3.79 2kj1A9 LEU 103 HB2 0.00 0.13 0.15 -0.04 1.64 1.88 2kj1A9 LEU 103 HB3 0.00 -0.02 0.05 -0.04 1.64 1.63 2kj1A9 LEU 103 HG 0.00 -0.03 0.04 -0.04 1.64 1.60 2kj1A9 LEU 103 HD13 0.00 -0.01 0.01 -0.04 0.93 0.88 2kj1A9 LEU 103 HD23 0.00 -0.00 0.04 -0.04 0.89 0.88