============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 19 0.900 10.292 -15.569 -15.638 -99.200 -91.000 TYR 28 0.840 6.129 -3.405 -24.692 -99.200 -91.000 TYR 47 0.840 22.835 12.274 -43.386 -99.200 -91.000 PHE 58 1.000 28.662 7.824 -57.964 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k88A8 MET 1 HA -0.00 -0.01 0.09 -0.75 4.52 3.84 2k88A8 MET 1 HB2 -0.00 -0.01 0.03 -0.04 2.15 2.12 2k88A8 MET 1 HB3 -0.00 -0.01 0.12 -0.04 2.03 2.09 2k88A8 MET 1 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 2k88A8 MET 1 HG3 -0.00 0.00 0.02 -0.04 2.56 2.54 2k88A8 MET 1 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07 2k88A8 VAL 2 H -0.00 0.28 0.04 -0.55 8.24 8.00 2k88A8 VAL 2 HA -0.00 0.11 0.92 -0.75 4.13 4.41 2k88A8 VAL 2 HB -0.00 0.04 0.02 -0.04 2.12 2.14 2k88A8 VAL 2 HG13 -0.00 0.01 0.14 -0.04 0.97 1.08 2k88A8 VAL 2 HG23 -0.00 -0.03 -0.05 -0.04 0.95 0.83 2k88A8 SER 3 H -0.00 0.23 -0.02 -0.55 8.46 8.12 2k88A8 SER 3 HA -0.00 0.17 0.74 -0.75 4.49 4.64 2k88A8 SER 3 HB2 -0.00 0.00 -0.02 -0.04 3.95 3.88 2k88A8 SER 3 HB3 -0.01 0.01 0.16 -0.04 3.93 4.06 2k88A8 GLN 4 H -0.00 0.06 -0.04 -0.55 8.47 7.94 2k88A8 GLN 4 HA -0.00 0.18 0.47 -0.75 4.36 4.25 2k88A8 GLN 4 HB2 -0.00 0.01 0.10 -0.04 2.15 2.22 2k88A8 GLN 4 HB3 -0.00 -0.10 0.03 -0.04 2.02 1.91 2k88A8 GLN 4 HG2 -0.00 0.01 0.03 -0.04 2.40 2.41 2k88A8 GLN 4 HG3 -0.00 0.08 0.06 -0.04 2.39 2.48 2k88A8 GLN 4 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.86 2k88A8 GLN 4 HE22 -0.00 0.08 0.03 -0.04 7.69 7.76 2k88A8 LYS 5 H -0.00 0.18 0.04 -0.55 8.42 8.08 2k88A8 LYS 5 HA -0.00 0.20 0.84 -0.75 4.32 4.60 2k88A8 LYS 5 HB2 -0.00 0.07 -0.03 -0.04 1.87 1.87 2k88A8 LYS 5 HB3 -0.00 0.01 0.21 -0.04 1.79 1.97 2k88A8 LYS 5 HG2 -0.00 0.02 0.06 -0.04 1.46 1.50 2k88A8 LYS 5 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.39 2k88A8 LYS 5 HD2 -0.00 -0.06 -0.03 -0.04 1.69 1.56 2k88A8 LYS 5 HD3 -0.00 0.09 -0.04 -0.04 1.68 1.69 2k88A8 LYS 5 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 2k88A8 LYS 5 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2k88A8 ASN 6 H -0.00 0.12 -0.27 -0.55 8.53 7.84 2k88A8 ASN 6 HA -0.00 0.29 0.98 -0.75 4.76 5.28 2k88A8 ASN 6 HB2 -0.00 0.02 -0.04 -0.04 2.88 2.82 2k88A8 ASN 6 HB3 -0.00 -0.11 0.12 -0.04 2.79 2.76 2k88A8 ASN 6 HD21 -0.00 0.04 0.04 -0.04 7.03 7.07 2k88A8 ASN 6 HD22 -0.00 0.03 0.01 -0.04 7.74 7.73 2k88A8 GLY 7 H -0.00 0.16 0.02 -0.55 8.43 8.06 2k88A8 GLY 7 HA2 0.00 0.17 0.80 -0.51 4.01 4.48 2k88A8 GLY 7 HA3 0.00 0.10 0.39 -0.51 4.01 3.99 2k88A8 ILE 8 H -0.00 0.26 -0.40 -0.55 8.25 7.55 2k88A8 ILE 8 HA -0.00 0.23 0.84 -0.75 4.18 4.49 2k88A8 ILE 8 HB -0.00 0.03 -0.08 -0.04 1.89 1.81 2k88A8 ILE 8 HG12 -0.00 -0.30 -0.27 -0.04 1.49 0.87 2k88A8 ILE 8 HG13 -0.00 0.22 -0.02 -0.04 1.21 1.37 2k88A8 ILE 8 HG23 -0.00 0.02 -0.01 -0.04 0.93 0.89 2k88A8 ILE 8 HD13 -0.00 0.01 -0.17 -0.04 0.88 0.68 2k88A8 ALA 9 H 0.00 0.08 0.04 -0.55 8.40 7.97 2k88A8 ALA 9 HA 0.00 0.15 0.37 -0.75 4.34 4.11 2k88A8 ALA 9 HB3 0.00 0.06 0.12 -0.04 1.41 1.55 2k88A8 THR 10 H 0.00 0.13 -0.02 -0.55 8.28 7.85 2k88A8 THR 10 HA 0.00 0.13 0.41 -0.75 4.39 4.19 2k88A8 THR 10 HB 0.00 0.05 -0.09 -0.04 4.32 4.25 2k88A8 THR 10 HG23 0.00 0.03 0.04 -0.04 1.22 1.25 2k88A8 LEU 11 H 0.00 0.05 -0.46 -0.55 8.37 7.41 2k88A8 LEU 11 HA 0.00 0.02 0.35 -0.75 4.35 3.98 2k88A8 LEU 11 HB2 0.00 0.09 0.02 -0.04 1.64 1.72 2k88A8 LEU 11 HB3 0.00 0.04 -0.03 -0.04 1.64 1.61 2k88A8 LEU 11 HG 0.00 0.11 0.09 -0.04 1.64 1.81 2k88A8 LEU 11 HD13 0.00 -0.02 0.06 -0.04 0.93 0.93 2k88A8 LEU 11 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 2k88A8 LEU 12 H 0.00 0.47 -0.60 -0.55 8.37 7.69 2k88A8 LEU 12 HA 0.01 -0.02 0.38 -0.75 4.35 3.96 2k88A8 LEU 12 HB2 0.00 0.19 0.21 -0.04 1.64 2.00 2k88A8 LEU 12 HB3 0.01 0.13 0.13 -0.04 1.64 1.86 2k88A8 LEU 12 HG 0.01 -0.07 0.10 -0.04 1.64 1.63 2k88A8 LEU 12 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 2k88A8 LEU 12 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 2k88A8 GLN 13 H 0.01 0.52 -0.35 -0.55 8.47 8.10 2k88A8 GLN 13 HA 0.01 0.06 0.51 -0.75 4.36 4.18 2k88A8 GLN 13 HB2 0.01 0.23 0.23 -0.04 2.15 2.57 2k88A8 GLN 13 HB3 0.01 -0.02 -0.01 -0.04 2.02 1.96 2k88A8 GLN 13 HG2 0.01 -0.01 0.04 -0.04 2.40 2.39 2k88A8 GLN 13 HG3 0.01 -0.01 0.06 -0.04 2.39 2.41 2k88A8 GLN 13 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 2k88A8 GLN 13 HE22 0.00 -0.01 0.01 -0.04 7.69 7.66 2k88A8 ALA 14 H 0.01 0.27 -0.04 -0.55 8.40 8.10 2k88A8 ALA 14 HA 0.01 0.05 0.48 -0.75 4.34 4.14 2k88A8 ALA 14 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 2k88A8 GLU 15 H 0.01 0.68 -0.03 -0.55 8.60 8.72 2k88A8 GLU 15 HA 0.02 0.04 0.46 -0.75 4.29 4.06 2k88A8 GLU 15 HB2 0.01 0.02 0.07 -0.04 2.09 2.14 2k88A8 GLU 15 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 2k88A8 GLU 15 HG2 -0.02 0.02 -0.07 -0.04 2.34 2.24 2k88A8 GLU 15 HG3 0.00 -0.06 0.03 -0.04 2.34 2.28 2k88A8 LYS 16 H 0.03 0.51 -0.19 -0.55 8.42 8.21 2k88A8 LYS 16 HA 0.08 0.02 0.45 -0.75 4.32 4.12 2k88A8 LYS 16 HB2 0.03 0.07 0.19 -0.04 1.87 2.12 2k88A8 LYS 16 HB3 0.03 0.04 0.25 -0.04 1.79 2.06 2k88A8 LYS 16 HG2 0.05 -0.06 0.01 -0.04 1.46 1.41 2k88A8 LYS 16 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 2k88A8 LYS 16 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 2k88A8 LYS 16 HD3 0.02 -0.03 -0.30 -0.04 1.68 1.33 2k88A8 LYS 16 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 2k88A8 LYS 16 HE3 0.02 0.00 -0.02 -0.04 2.99 2.96 2k88A8 GLU 17 H 0.03 0.60 -0.08 -0.55 8.60 8.60 2k88A8 GLU 17 HA 0.02 0.02 0.45 -0.75 4.29 4.02 2k88A8 GLU 17 HB2 0.02 0.21 0.22 -0.04 2.09 2.49 2k88A8 GLU 17 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 2k88A8 GLU 17 HG2 0.01 -0.06 0.09 -0.04 2.34 2.33 2k88A8 GLU 17 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 2k88A8 ALA 18 H 0.03 0.56 -0.18 -0.55 8.40 8.27 2k88A8 ALA 18 HA 0.02 -0.00 0.43 -0.75 4.34 4.04 2k88A8 ALA 18 HB3 0.04 0.03 0.15 -0.04 1.41 1.59 2k88A8 HIS 19 H 0.13 0.62 -0.14 -0.55 8.41 8.47 2k88A8 HIS 19 HA 0.01 -0.01 0.46 -0.75 4.63 4.33 2k88A8 HIS 19 HB2 0.00 0.01 0.14 -0.04 3.26 3.38 2k88A8 HIS 19 HB3 0.00 0.13 0.17 -0.04 3.20 3.47 2k88A8 HIS 19 HD2 0.00 0.02 -0.05 -0.04 6.97 6.90 2k88A8 HIS 19 HE1 0.00 -0.00 0.01 -0.04 7.75 7.72 2k88A8 GLU 20 H 0.03 0.50 -0.29 -0.55 8.60 8.29 2k88A8 GLU 20 HA -0.15 0.01 0.46 -0.75 4.29 3.85 2k88A8 GLU 20 HB2 -0.00 0.14 0.16 -0.04 2.09 2.35 2k88A8 GLU 20 HB3 -0.01 0.09 0.21 -0.04 1.99 2.24 2k88A8 GLU 20 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 2k88A8 GLU 20 HG3 -0.02 -0.03 -0.10 -0.04 2.34 2.15 2k88A8 ILE 21 H -0.02 0.65 -0.02 -0.55 8.25 8.31 2k88A8 ILE 21 HA -0.02 0.03 0.50 -0.75 4.18 3.94 2k88A8 ILE 21 HB -0.00 0.09 0.18 -0.04 1.89 2.12 2k88A8 ILE 21 HG12 -0.00 0.25 0.15 -0.04 1.49 1.85 2k88A8 ILE 21 HG13 0.00 -0.03 0.03 -0.04 1.21 1.17 2k88A8 ILE 21 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2k88A8 ILE 21 HD13 -0.00 -0.02 0.02 -0.04 0.88 0.84 2k88A8 VAL 22 H -0.02 0.64 -0.03 -0.55 8.24 8.28 2k88A8 VAL 22 HA -0.00 0.01 0.45 -0.75 4.13 3.84 2k88A8 VAL 22 HB 0.02 0.06 0.16 -0.04 2.12 2.32 2k88A8 VAL 22 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 2k88A8 VAL 22 HG23 0.03 -0.03 0.05 -0.04 0.95 0.96 2k88A8 SER 23 H -0.16 0.66 -0.16 -0.55 8.46 8.25 2k88A8 SER 23 HA -0.07 0.00 0.46 -0.75 4.49 4.13 2k88A8 SER 23 HB2 -0.64 0.09 0.18 -0.04 3.95 3.54 2k88A8 SER 23 HB3 -0.28 0.06 0.17 -0.04 3.93 3.84 2k88A8 LYS 24 H -0.07 0.56 -0.16 -0.55 8.42 8.20 2k88A8 LYS 24 HA 0.01 0.01 0.48 -0.75 4.32 4.07 2k88A8 LYS 24 HB2 -0.01 0.17 0.21 -0.04 1.87 2.19 2k88A8 LYS 24 HB3 0.01 0.04 0.19 -0.04 1.79 1.99 2k88A8 LYS 24 HG2 0.12 -0.07 0.05 -0.04 1.46 1.51 2k88A8 LYS 24 HG3 0.04 -0.01 0.05 -0.04 1.46 1.50 2k88A8 LYS 24 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 2k88A8 LYS 24 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 2k88A8 LYS 24 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 2k88A8 LYS 24 HE3 0.04 0.07 -0.36 -0.04 2.99 2.71 2k88A8 ALA 25 H 0.00 0.70 -0.04 -0.55 8.40 8.51 2k88A8 ALA 25 HA 0.05 0.02 0.48 -0.75 4.34 4.13 2k88A8 ALA 25 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2k88A8 ARG 26 H 0.01 0.69 -0.08 -0.55 8.46 8.52 2k88A8 ARG 26 HA 0.02 -0.00 0.47 -0.75 4.34 4.07 2k88A8 ARG 26 HB2 0.01 0.13 0.19 -0.04 1.90 2.19 2k88A8 ARG 26 HB3 0.01 0.03 0.14 -0.04 1.80 1.94 2k88A8 ARG 26 HG2 0.02 -0.00 -0.01 -0.04 1.67 1.63 2k88A8 ARG 26 HG3 0.02 -0.08 0.04 -0.04 1.67 1.61 2k88A8 ARG 26 HD2 0.02 0.01 0.05 -0.04 3.22 3.25 2k88A8 ARG 26 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 2k88A8 LYS 27 H 0.01 0.63 -0.18 -0.55 8.42 8.33 2k88A8 LYS 27 HA -0.00 0.00 0.46 -0.75 4.32 4.03 2k88A8 LYS 27 HB2 -0.02 0.07 0.18 -0.04 1.87 2.06 2k88A8 LYS 27 HB3 -0.01 0.06 0.23 -0.04 1.79 2.03 2k88A8 LYS 27 HG2 -0.07 -0.07 -0.06 -0.04 1.46 1.22 2k88A8 LYS 27 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 2k88A8 LYS 27 HD2 -0.09 -0.03 -0.02 -0.04 1.69 1.51 2k88A8 LYS 27 HD3 -0.05 0.02 0.00 -0.04 1.68 1.61 2k88A8 LYS 27 HE2 -0.12 0.07 -0.01 -0.04 2.99 2.89 2k88A8 LYS 27 HE3 -0.25 -0.05 -0.30 -0.04 2.99 2.36 2k88A8 TYR 28 H 0.12 0.63 -0.06 -0.55 8.29 8.43 2k88A8 TYR 28 HA -0.01 0.02 0.48 -0.75 4.56 4.30 2k88A8 TYR 28 HB2 -0.01 0.30 0.24 -0.04 3.06 3.55 2k88A8 TYR 28 HB3 -0.01 0.01 0.04 -0.04 2.98 2.97 2k88A8 TYR 28 HD2 -0.01 -0.01 0.06 -0.04 7.15 7.15 2k88A8 TYR 28 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.81 2k88A8 ARG 29 H 0.11 0.65 -0.13 -0.55 8.46 8.54 2k88A8 ARG 29 HA 0.07 0.01 0.48 -0.75 4.34 4.15 2k88A8 ARG 29 HB2 0.04 0.12 0.18 -0.04 1.90 2.19 2k88A8 ARG 29 HB3 0.04 0.03 0.18 -0.04 1.80 2.00 2k88A8 ARG 29 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.62 2k88A8 ARG 29 HG3 0.03 -0.08 0.02 -0.04 1.67 1.59 2k88A8 ARG 29 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 2k88A8 ARG 29 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 2k88A8 GLN 30 H 0.04 0.72 -0.08 -0.55 8.47 8.61 2k88A8 GLN 30 HA 0.02 -0.00 0.48 -0.75 4.36 4.10 2k88A8 GLN 30 HB2 0.02 0.06 0.18 -0.04 2.15 2.36 2k88A8 GLN 30 HB3 0.01 0.08 0.17 -0.04 2.02 2.24 2k88A8 GLN 30 HG2 0.00 -0.01 -0.08 -0.04 2.40 2.28 2k88A8 GLN 30 HG3 0.01 -0.08 0.10 -0.04 2.39 2.38 2k88A8 GLN 30 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2k88A8 GLN 30 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 2k88A8 ASP 31 H 0.02 0.54 -0.23 -0.55 8.40 8.18 2k88A8 ASP 31 HA -0.01 0.01 0.49 -0.75 4.63 4.36 2k88A8 ASP 31 HB2 -0.06 0.11 0.24 -0.04 2.71 2.96 2k88A8 ASP 31 HB3 -0.07 -0.07 0.04 -0.04 2.70 2.56 2k88A8 LYS 32 H 0.07 0.58 -0.13 -0.55 8.42 8.39 2k88A8 LYS 32 HA 0.05 0.03 0.51 -0.75 4.32 4.15 2k88A8 LYS 32 HB2 0.13 0.32 0.25 -0.04 1.87 2.52 2k88A8 LYS 32 HB3 0.06 -0.00 0.02 -0.04 1.79 1.83 2k88A8 LYS 32 HG2 0.05 -0.04 0.04 -0.04 1.46 1.47 2k88A8 LYS 32 HG3 0.10 -0.03 0.07 -0.04 1.46 1.56 2k88A8 LYS 32 HD2 0.10 -0.03 0.02 -0.04 1.69 1.73 2k88A8 LYS 32 HD3 0.22 0.07 0.02 -0.04 1.68 1.95 2k88A8 LYS 32 HE2 0.03 0.03 0.00 -0.04 2.99 3.01 2k88A8 LYS 32 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2k88A8 LEU 33 H 0.03 0.64 -0.07 -0.55 8.37 8.43 2k88A8 LEU 33 HA 0.02 0.02 0.48 -0.75 4.35 4.12 2k88A8 LEU 33 HB2 0.02 0.08 0.21 -0.04 1.64 1.91 2k88A8 LEU 33 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 2k88A8 LEU 33 HG 0.02 0.12 0.13 -0.04 1.64 1.87 2k88A8 LEU 33 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 2k88A8 LEU 33 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2k88A8 LYS 34 H 0.01 0.64 -0.13 -0.55 8.42 8.39 2k88A8 LYS 34 HA 0.01 0.01 0.48 -0.75 4.32 4.06 2k88A8 LYS 34 HB2 0.01 0.06 0.18 -0.04 1.87 2.07 2k88A8 LYS 34 HB3 0.00 0.04 0.22 -0.04 1.79 2.01 2k88A8 LYS 34 HG2 -0.00 -0.00 -0.02 -0.04 1.46 1.39 2k88A8 LYS 34 HG3 0.00 -0.06 -0.11 -0.04 1.46 1.25 2k88A8 LYS 34 HD2 0.00 -0.03 0.05 -0.04 1.69 1.67 2k88A8 LYS 34 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2k88A8 LYS 34 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2k88A8 LYS 34 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 2k88A8 GLN 35 H 0.01 0.61 -0.06 -0.55 8.47 8.48 2k88A8 GLN 35 HA 0.00 0.00 0.42 -0.75 4.36 4.03 2k88A8 GLN 35 HB2 0.00 0.11 0.21 -0.04 2.15 2.42 2k88A8 GLN 35 HB3 0.01 0.03 0.16 -0.04 2.02 2.19 2k88A8 GLN 35 HG2 0.01 -0.03 -0.09 -0.04 2.40 2.25 2k88A8 GLN 35 HG3 0.00 -0.04 0.08 -0.04 2.39 2.39 2k88A8 GLN 35 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2k88A8 GLN 35 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2k88A8 ALA 36 H 0.01 0.53 -0.25 -0.55 8.40 8.16 2k88A8 ALA 36 HA 0.01 0.01 0.48 -0.75 4.34 4.08 2k88A8 ALA 36 HB3 0.01 0.01 0.14 -0.04 1.41 1.53 2k88A8 LYS 37 H 0.01 0.67 -0.09 -0.55 8.42 8.45 2k88A8 LYS 37 HA 0.01 -0.03 0.42 -0.75 4.32 3.97 2k88A8 LYS 37 HB2 0.01 0.12 0.21 -0.04 1.87 2.17 2k88A8 LYS 37 HB3 0.01 0.07 0.23 -0.04 1.79 2.05 2k88A8 LYS 37 HG2 0.01 -0.07 0.07 -0.04 1.46 1.43 2k88A8 LYS 37 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 2k88A8 LYS 37 HD2 0.01 0.05 -0.09 -0.04 1.69 1.61 2k88A8 LYS 37 HD3 0.01 -0.08 -0.42 -0.04 1.68 1.15 2k88A8 LYS 37 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 2k88A8 LYS 37 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 2k88A8 THR 38 H 0.01 0.65 -0.16 -0.55 8.28 8.22 2k88A8 THR 38 HA 0.01 -0.02 0.42 -0.75 4.39 4.05 2k88A8 THR 38 HB 0.01 -0.05 -0.01 -0.04 4.32 4.22 2k88A8 THR 38 HG23 0.00 -0.02 0.04 -0.04 1.22 1.21 2k88A8 ASP 39 H 0.01 0.48 -0.20 -0.55 8.40 8.13 2k88A8 ASP 39 HA 0.01 -0.01 0.44 -0.75 4.63 4.31 2k88A8 ASP 39 HB2 0.01 0.20 0.27 -0.04 2.71 3.15 2k88A8 ASP 39 HB3 0.00 -0.02 0.02 -0.04 2.70 2.65 2k88A8 ALA 40 H 0.01 0.64 -0.09 -0.55 8.40 8.41 2k88A8 ALA 40 HA 0.01 0.00 0.46 -0.75 4.34 4.05 2k88A8 ALA 40 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2k88A8 ALA 41 H 0.01 0.66 -0.04 -0.55 8.40 8.48 2k88A8 ALA 41 HA 0.02 -0.00 0.45 -0.75 4.34 4.05 2k88A8 ALA 41 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2k88A8 LYS 42 H 0.01 0.62 -0.15 -0.55 8.42 8.35 2k88A8 LYS 42 HA 0.02 -0.00 0.49 -0.75 4.32 4.07 2k88A8 LYS 42 HB2 0.01 0.19 0.17 -0.04 1.87 2.20 2k88A8 LYS 42 HB3 0.01 0.06 0.07 -0.04 1.79 1.90 2k88A8 LYS 42 HG2 0.02 -0.07 0.09 -0.04 1.46 1.45 2k88A8 LYS 42 HG3 0.01 -0.01 0.05 -0.04 1.46 1.48 2k88A8 LYS 42 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2k88A8 LYS 42 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 2k88A8 LYS 42 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2k88A8 LYS 42 HE3 0.01 0.06 -0.03 -0.04 2.99 2.99 2k88A8 GLU 43 H 0.02 0.55 -0.17 -0.55 8.60 8.44 2k88A8 GLU 43 HA 0.03 0.01 0.47 -0.75 4.29 4.05 2k88A8 GLU 43 HB2 0.01 0.19 0.27 -0.04 2.09 2.52 2k88A8 GLU 43 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.93 2k88A8 GLU 43 HG2 -0.02 -0.05 0.06 -0.04 2.34 2.28 2k88A8 GLU 43 HG3 -0.00 0.00 0.05 -0.04 2.34 2.35 2k88A8 ILE 44 H 0.03 0.63 -0.04 -0.55 8.25 8.33 2k88A8 ILE 44 HA 0.11 0.04 0.47 -0.75 4.18 4.04 2k88A8 ILE 44 HB 0.04 0.08 0.17 -0.04 1.89 2.13 2k88A8 ILE 44 HG12 0.04 -0.05 0.04 -0.04 1.49 1.49 2k88A8 ILE 44 HG13 0.03 0.18 0.15 -0.04 1.21 1.53 2k88A8 ILE 44 HG23 0.05 -0.02 -0.04 -0.04 0.93 0.88 2k88A8 ILE 44 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 2k88A8 ASP 45 H 0.04 0.60 -0.08 -0.55 8.40 8.42 2k88A8 ASP 45 HA 0.03 0.03 0.48 -0.75 4.63 4.41 2k88A8 ASP 45 HB2 0.03 0.11 0.23 -0.04 2.71 3.04 2k88A8 ASP 45 HB3 0.02 -0.05 0.02 -0.04 2.70 2.65 2k88A8 SER 46 H 0.05 0.69 -0.08 -0.55 8.46 8.57 2k88A8 SER 46 HA 0.04 -0.01 0.45 -0.75 4.49 4.22 2k88A8 SER 46 HB2 0.06 0.13 0.23 -0.04 3.95 4.33 2k88A8 SER 46 HB3 0.06 -0.08 0.05 -0.04 3.93 3.92 2k88A8 TYR 47 H 0.16 0.55 -0.24 -0.55 8.29 8.21 2k88A8 TYR 47 HA 0.01 0.01 0.50 -0.75 4.56 4.32 2k88A8 TYR 47 HB2 0.01 0.10 0.17 -0.04 3.06 3.30 2k88A8 TYR 47 HB3 0.01 0.08 0.15 -0.04 2.98 3.17 2k88A8 TYR 47 HD2 0.01 0.00 0.03 -0.04 7.15 7.15 2k88A8 TYR 47 HE2 0.00 -0.00 0.00 -0.04 6.85 6.81 2k88A8 LYS 48 H 0.06 0.49 -0.23 -0.55 8.42 8.18 2k88A8 LYS 48 HA -0.14 0.02 0.49 -0.75 4.32 3.93 2k88A8 LYS 48 HB2 0.01 0.13 0.18 -0.04 1.87 2.14 2k88A8 LYS 48 HB3 0.00 0.08 0.22 -0.04 1.79 2.05 2k88A8 LYS 48 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.38 2k88A8 LYS 48 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 2k88A8 LYS 48 HD2 -0.01 0.04 -0.13 -0.04 1.69 1.55 2k88A8 LYS 48 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 2k88A8 LYS 48 HE2 0.01 0.02 0.00 -0.04 2.99 2.97 2k88A8 LYS 48 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 2k88A8 ILE 49 H 0.00 0.61 -0.06 -0.55 8.25 8.25 2k88A8 ILE 49 HA -0.01 0.04 0.50 -0.75 4.18 3.96 2k88A8 ILE 49 HB 0.02 0.08 0.17 -0.04 1.89 2.11 2k88A8 ILE 49 HG12 0.01 0.23 0.14 -0.04 1.49 1.82 2k88A8 ILE 49 HG13 0.01 -0.04 0.02 -0.04 1.21 1.16 2k88A8 ILE 49 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 2k88A8 ILE 49 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.83 2k88A8 GLN 50 H 0.01 0.59 -0.07 -0.55 8.47 8.45 2k88A8 GLN 50 HA 0.03 0.02 0.46 -0.75 4.36 4.11 2k88A8 GLN 50 HB2 0.06 0.18 0.20 -0.04 2.15 2.55 2k88A8 GLN 50 HB3 0.06 0.02 0.12 -0.04 2.02 2.19 2k88A8 GLN 50 HG2 0.08 -0.00 -0.00 -0.04 2.40 2.43 2k88A8 GLN 50 HG3 0.04 -0.05 0.05 -0.04 2.39 2.39 2k88A8 GLN 50 HE21 0.05 -0.01 0.02 -0.04 6.97 6.98 2k88A8 GLN 50 HE22 0.04 -0.01 0.01 -0.04 7.69 7.70 2k88A8 LYS 51 H -0.15 0.58 -0.18 -0.55 8.42 8.12 2k88A8 LYS 51 HA -0.11 0.02 0.48 -0.75 4.32 3.95 2k88A8 LYS 51 HB2 -0.71 0.10 0.19 -0.04 1.87 1.41 2k88A8 LYS 51 HB3 -0.31 0.04 0.17 -0.04 1.79 1.64 2k88A8 LYS 51 HG2 -0.14 -0.05 0.00 -0.04 1.46 1.22 2k88A8 LYS 51 HG3 -0.28 -0.03 0.04 -0.04 1.46 1.15 2k88A8 LYS 51 HD2 -0.21 0.03 -0.03 -0.04 1.69 1.44 2k88A8 LYS 51 HD3 -0.12 -0.03 -0.04 -0.04 1.68 1.45 2k88A8 LYS 51 HE2 -0.36 -0.01 -0.00 -0.04 2.99 2.58 2k88A8 LYS 51 HE3 -0.32 0.01 -0.02 -0.04 2.99 2.61 2k88A8 ASP 52 H -0.08 0.55 -0.15 -0.55 8.40 8.17 2k88A8 ASP 52 HA -0.03 0.02 0.45 -0.75 4.63 4.32 2k88A8 ASP 52 HB2 -0.02 0.13 0.26 -0.04 2.71 3.04 2k88A8 ASP 52 HB3 -0.00 -0.06 0.03 -0.04 2.70 2.62 2k88A8 LYS 53 H 0.01 0.60 -0.19 -0.55 8.42 8.29 2k88A8 LYS 53 HA 0.15 0.01 0.50 -0.75 4.32 4.22 2k88A8 LYS 53 HB2 0.08 0.16 0.23 -0.04 1.87 2.30 2k88A8 LYS 53 HB3 0.24 -0.07 0.00 -0.04 1.79 1.93 2k88A8 LYS 53 HG2 0.05 -0.03 0.06 -0.04 1.46 1.50 2k88A8 LYS 53 HG3 0.05 -0.03 0.01 -0.04 1.46 1.45 2k88A8 LYS 53 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 2k88A8 LYS 53 HD3 0.12 -0.04 0.06 -0.04 1.68 1.78 2k88A8 LYS 53 HE2 -0.03 0.00 0.00 -0.04 2.99 2.93 2k88A8 LYS 53 HE3 -0.06 -0.01 0.00 -0.04 2.99 2.89 2k88A8 GLU 54 H 0.02 0.59 -0.11 -0.55 8.60 8.56 2k88A8 GLU 54 HA -0.05 -0.01 0.48 -0.75 4.29 3.96 2k88A8 GLU 54 HB2 0.00 0.10 0.19 -0.04 2.09 2.34 2k88A8 GLU 54 HB3 -0.02 0.04 0.13 -0.04 1.99 2.10 2k88A8 GLU 54 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.25 2k88A8 GLU 54 HG3 -0.05 -0.02 0.10 -0.04 2.34 2.33 2k88A8 LEU 55 H -0.02 0.53 -0.22 -0.55 8.37 8.11 2k88A8 LEU 55 HA -0.03 0.04 0.49 -0.75 4.35 4.09 2k88A8 LEU 55 HB2 -0.04 -0.05 0.11 -0.04 1.64 1.63 2k88A8 LEU 55 HB3 -0.03 0.08 0.20 -0.04 1.64 1.85 2k88A8 LEU 55 HG -0.01 0.03 -0.28 -0.04 1.64 1.33 2k88A8 LEU 55 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 2k88A8 LEU 55 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.77 2k88A8 LYS 56 H 0.01 0.46 -0.19 -0.55 8.42 8.15 2k88A8 LYS 56 HA 0.02 0.00 0.36 -0.75 4.32 3.95 2k88A8 LYS 56 HB2 0.06 0.21 0.21 -0.04 1.87 2.31 2k88A8 LYS 56 HB3 0.16 -0.04 0.12 -0.04 1.79 1.99 2k88A8 LYS 56 HG2 0.12 -0.06 -0.00 -0.04 1.46 1.48 2k88A8 LYS 56 HG3 0.08 0.01 -0.03 -0.04 1.46 1.47 2k88A8 LYS 56 HD2 0.03 -0.03 0.02 -0.04 1.69 1.68 2k88A8 LYS 56 HD3 0.03 0.03 0.05 -0.04 1.68 1.75 2k88A8 LYS 56 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2k88A8 LYS 56 HE3 0.04 0.01 -0.00 -0.04 2.99 3.00 2k88A8 GLU 57 H -0.08 0.27 -0.53 -0.55 8.60 7.72 2k88A8 GLU 57 HA -0.27 0.01 0.31 -0.75 4.29 3.57 2k88A8 GLU 57 HB2 -0.07 0.18 -0.24 -0.04 2.09 1.92 2k88A8 GLU 57 HB3 -0.06 0.06 0.20 -0.04 1.99 2.15 2k88A8 GLU 57 HG2 -0.09 -0.06 0.09 -0.04 2.34 2.24 2k88A8 GLU 57 HG3 -0.15 -0.03 0.08 -0.04 2.34 2.20 2k88A8 PHE 58 H -0.19 0.19 -0.12 -0.55 8.34 7.66 2k88A8 PHE 58 HA -0.00 0.12 0.28 -0.75 4.62 4.26 2k88A8 PHE 58 HB2 -0.00 0.01 0.02 -0.04 3.15 3.13 2k88A8 PHE 58 HB3 -0.01 0.02 0.05 -0.04 3.06 3.09 2k88A8 PHE 58 HD2 -0.01 0.05 -0.15 -0.04 7.28 7.13 2k88A8 PHE 58 HE2 -0.00 -0.00 -0.04 -0.04 7.38 7.29 2k88A8 PHE 58 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 2k88A8 GLU 59 H -0.75 0.01 -0.47 -0.55 8.60 6.85 2k88A8 GLU 59 HA 0.05 0.00 0.31 -0.75 4.29 3.90 2k88A8 GLU 59 HB2 -0.25 0.03 -0.02 -0.04 2.09 1.81 2k88A8 GLU 59 HB3 -0.09 0.03 -0.02 -0.04 1.99 1.86 2k88A8 GLU 59 HG2 -0.46 -0.06 0.00 -0.04 2.34 1.79 2k88A8 GLU 59 HG3 -0.36 0.01 0.01 -0.04 2.34 1.96 2k88A8 CYS 60 H -0.08 0.43 -0.48 -0.55 8.50 7.82 2k88A8 CYS 60 HA -0.02 0.09 0.17 -0.75 4.58 4.06 2k88A8 CYS 60 HB2 0.02 0.16 -0.49 -0.04 2.97 2.63 2k88A8 CYS 60 HB3 0.01 -0.07 0.14 -0.04 2.97 3.01