============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 23 1.000 -1.304 0.064 0.195 -99.200 -91.000 HIS 29 0.900 -11.284 -0.318 -5.344 -99.200 -91.000 HIS 48 0.900 -10.460 -6.986 -6.266 -99.200 -91.000 TYR 62 0.840 4.104 8.645 -0.644 -99.200 -91.000 PHE 63 1.000 6.418 4.836 3.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k53A18 MET 1 HA -0.07 -0.09 0.18 -0.75 4.52 3.79 2k53A18 MET 1 HB2 -0.21 0.01 0.07 -0.04 2.15 1.98 2k53A18 MET 1 HB3 -0.18 -0.04 -0.09 -0.04 2.03 1.68 2k53A18 MET 1 HG2 -0.07 -0.02 0.01 -0.04 2.63 2.50 2k53A18 MET 1 HG3 -0.07 0.02 0.02 -0.04 2.56 2.49 2k53A18 MET 1 HE3 -0.03 0.00 -0.00 -0.04 2.10 2.03 2k53A18 LYS 2 H -0.05 0.11 0.06 -0.55 8.42 7.98 2k53A18 LYS 2 HA -0.04 0.15 0.92 -0.75 4.32 4.59 2k53A18 LYS 2 HB2 -0.02 -0.04 0.11 -0.04 1.87 1.88 2k53A18 LYS 2 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.76 2k53A18 LYS 2 HG2 -0.02 0.03 -0.09 -0.04 1.46 1.35 2k53A18 LYS 2 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.39 2k53A18 LYS 2 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 2k53A18 LYS 2 HD3 0.00 0.13 -0.01 -0.04 1.68 1.76 2k53A18 LYS 2 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2k53A18 LYS 2 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 2k53A18 ILE 3 H -0.01 0.15 0.11 -0.55 8.25 7.95 2k53A18 ILE 3 HA -0.02 0.04 0.36 -0.75 4.18 3.80 2k53A18 ILE 3 HB 0.06 0.02 0.07 -0.04 1.89 2.01 2k53A18 ILE 3 HG12 -0.04 0.07 -0.02 -0.04 1.49 1.46 2k53A18 ILE 3 HG13 0.27 0.00 -0.10 -0.04 1.21 1.34 2k53A18 ILE 3 HG23 0.08 -0.02 -0.11 -0.04 0.93 0.83 2k53A18 ILE 3 HD13 -0.17 0.01 -0.09 -0.04 0.88 0.58 2k53A18 THR 4 H 0.02 0.15 0.22 -0.55 8.28 8.12 2k53A18 THR 4 HA 0.02 0.25 0.91 -0.75 4.39 4.81 2k53A18 THR 4 HB 0.01 -0.08 0.13 -0.04 4.32 4.34 2k53A18 THR 4 HG23 0.00 0.09 -0.11 -0.04 1.22 1.16 2k53A18 LYS 5 H 0.02 0.25 0.14 -0.55 8.42 8.29 2k53A18 LYS 5 HA 0.05 0.12 0.40 -0.75 4.32 4.13 2k53A18 LYS 5 HB2 0.03 -0.08 0.11 -0.04 1.87 1.89 2k53A18 LYS 5 HB3 0.03 0.09 0.05 -0.04 1.79 1.91 2k53A18 LYS 5 HG2 0.02 -0.01 0.12 -0.04 1.46 1.55 2k53A18 LYS 5 HG3 0.02 0.04 -0.09 -0.04 1.46 1.39 2k53A18 LYS 5 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 2k53A18 LYS 5 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.61 2k53A18 LYS 5 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 2k53A18 LYS 5 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2k53A18 ASP 6 H 0.02 0.03 -0.44 -0.55 8.40 7.46 2k53A18 ASP 6 HA 0.02 0.06 0.51 -0.75 4.63 4.47 2k53A18 ASP 6 HB2 0.01 0.00 0.05 -0.04 2.71 2.74 2k53A18 ASP 6 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 2k53A18 MET 7 H 0.03 0.28 -0.22 -0.55 8.47 8.01 2k53A18 MET 7 HA 0.02 0.05 0.29 -0.75 4.52 4.12 2k53A18 MET 7 HB2 0.06 0.12 0.11 -0.04 2.15 2.40 2k53A18 MET 7 HB3 0.04 0.05 0.02 -0.04 2.03 2.11 2k53A18 MET 7 HG2 0.01 0.06 0.03 -0.04 2.63 2.69 2k53A18 MET 7 HG3 0.02 -0.11 0.13 -0.04 2.56 2.55 2k53A18 MET 7 HE3 -0.03 0.05 -0.01 -0.04 2.10 2.07 2k53A18 ILE 8 H 0.02 0.12 0.13 -0.55 8.25 7.97 2k53A18 ILE 8 HA -0.00 0.14 0.39 -0.75 4.18 3.96 2k53A18 ILE 8 HB 0.00 -0.10 0.09 -0.04 1.89 1.84 2k53A18 ILE 8 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 2k53A18 ILE 8 HG13 -0.00 0.06 -0.01 -0.04 1.21 1.22 2k53A18 ILE 8 HG23 -0.03 -0.04 -0.17 -0.04 0.93 0.65 2k53A18 ILE 8 HD13 -0.00 0.05 -0.21 -0.04 0.88 0.68 2k53A18 ILE 9 H -0.07 0.56 0.15 -0.55 8.25 8.35 2k53A18 ILE 9 HA -0.21 -0.01 0.32 -0.75 4.18 3.53 2k53A18 ILE 9 HB -0.25 0.19 0.16 -0.04 1.89 1.95 2k53A18 ILE 9 HG12 -0.28 -0.12 0.01 -0.04 1.49 1.07 2k53A18 ILE 9 HG13 -0.11 0.14 -0.01 -0.04 1.21 1.18 2k53A18 ILE 9 HG23 -1.12 -0.02 -0.04 -0.04 0.93 -0.30 2k53A18 ILE 9 HD13 -0.18 -0.01 -0.01 -0.04 0.88 0.63 2k53A18 ALA 10 H -0.10 0.61 0.04 -0.55 8.40 8.41 2k53A18 ALA 10 HA -0.06 0.05 0.41 -0.75 4.34 3.98 2k53A18 ALA 10 HB3 -0.04 -0.01 -0.03 -0.04 1.41 1.29 2k53A18 ASP 11 H -0.01 0.12 -0.50 -0.55 8.40 7.47 2k53A18 ASP 11 HA 0.02 0.09 0.40 -0.75 4.63 4.39 2k53A18 ASP 11 HB2 0.01 -0.03 0.07 -0.04 2.71 2.72 2k53A18 ASP 11 HB3 0.03 0.12 0.13 -0.04 2.70 2.93 2k53A18 VAL 12 H 0.08 0.49 -0.11 -0.55 8.24 8.15 2k53A18 VAL 12 HA 0.16 0.03 0.44 -0.75 4.13 4.01 2k53A18 VAL 12 HB 0.40 0.16 0.10 -0.04 2.12 2.73 2k53A18 VAL 12 HG13 0.36 -0.01 -0.06 -0.04 0.97 1.22 2k53A18 VAL 12 HG23 0.23 0.04 -0.06 -0.04 0.95 1.12 2k53A18 LEU 13 H 0.10 0.41 -0.26 -0.55 8.37 8.07 2k53A18 LEU 13 HA 0.13 0.17 0.40 -0.75 4.35 4.29 2k53A18 LEU 13 HB2 0.02 0.20 0.09 -0.04 1.64 1.91 2k53A18 LEU 13 HB3 0.04 -0.06 0.02 -0.04 1.64 1.61 2k53A18 LEU 13 HG -0.03 0.24 0.04 -0.04 1.64 1.85 2k53A18 LEU 13 HD13 -0.06 -0.03 -0.00 -0.04 0.93 0.80 2k53A18 LEU 13 HD23 0.13 -0.01 -0.01 -0.04 0.89 0.95 2k53A18 GLN 14 H 0.07 0.28 -0.45 -0.55 8.47 7.83 2k53A18 GLN 14 HA 0.05 0.01 0.40 -0.75 4.36 4.07 2k53A18 GLN 14 HB2 0.04 0.19 0.11 -0.04 2.15 2.45 2k53A18 GLN 14 HB3 0.03 -0.05 0.05 -0.04 2.02 2.01 2k53A18 GLN 14 HG2 0.03 0.36 0.13 -0.04 2.40 2.88 2k53A18 GLN 14 HG3 0.02 -0.10 -0.00 -0.04 2.39 2.27 2k53A18 GLN 14 HE21 0.01 0.05 -0.06 -0.04 6.97 6.92 2k53A18 GLN 14 HE22 0.01 -0.04 -0.06 -0.04 7.69 7.56 2k53A18 MET 15 H 0.13 0.26 -0.40 -0.55 8.47 7.91 2k53A18 MET 15 HA 0.10 0.06 0.61 -0.75 4.52 4.53 2k53A18 MET 15 HB2 0.38 0.07 0.14 -0.04 2.15 2.71 2k53A18 MET 15 HB3 0.05 -0.03 0.06 -0.04 2.03 2.06 2k53A18 MET 15 HG2 0.00 -0.04 -0.01 -0.04 2.63 2.55 2k53A18 MET 15 HG3 0.08 0.17 0.17 -0.04 2.56 2.94 2k53A18 MET 15 HE3 -0.03 -0.03 -0.15 -0.04 2.10 1.85 2k53A18 ASP 16 H 0.27 0.48 -0.00 -0.55 8.40 8.59 2k53A18 ASP 16 HA 0.14 0.10 0.48 -0.75 4.63 4.60 2k53A18 ASP 16 HB2 0.28 0.15 -0.18 -0.04 2.71 2.93 2k53A18 ASP 16 HB3 0.08 -0.06 -0.01 -0.04 2.70 2.66 2k53A18 ARG 17 H 0.07 0.20 0.14 -0.55 8.46 8.32 2k53A18 ARG 17 HA 0.05 0.15 0.50 -0.75 4.34 4.28 2k53A18 ARG 17 HB2 0.03 -0.01 0.09 -0.04 1.90 1.97 2k53A18 ARG 17 HB3 0.02 -0.00 0.11 -0.04 1.80 1.89 2k53A18 ARG 17 HG2 0.05 0.01 0.10 -0.04 1.67 1.79 2k53A18 ARG 17 HG3 0.03 0.00 0.05 -0.04 1.67 1.71 2k53A18 ARG 17 HD2 0.03 -0.07 0.02 -0.04 3.22 3.16 2k53A18 ARG 17 HD3 0.05 0.27 -0.04 -0.04 3.22 3.46 2k53A18 GLY 18 H 0.05 0.12 -0.17 -0.55 8.43 7.88 2k53A18 GLY 18 HA2 -0.06 0.09 0.35 -0.51 4.01 3.88 2k53A18 GLY 18 HA3 0.00 0.08 0.28 -0.51 4.01 3.86 2k53A18 THR 19 H -0.12 0.29 -0.82 -0.55 8.28 7.09 2k53A18 THR 19 HA -0.58 0.11 0.63 -0.75 4.39 3.80 2k53A18 THR 19 HB -0.15 -0.09 0.02 -0.04 4.32 4.06 2k53A18 THR 19 HG23 -0.23 0.00 -0.04 -0.04 1.22 0.91 2k53A18 ALA 20 H -0.01 0.48 -0.08 -0.55 8.40 8.25 2k53A18 ALA 20 HA 0.26 -0.01 0.37 -0.75 4.34 4.20 2k53A18 ALA 20 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 2k53A18 PRO 21 HA -0.04 0.05 0.38 -0.51 4.44 4.32 2k53A18 PRO 21 HB2 -0.08 0.06 -0.07 -0.04 2.28 2.14 2k53A18 PRO 21 HB3 -0.05 0.03 0.06 -0.04 2.02 2.02 2k53A18 PRO 21 HG2 -0.18 0.21 -0.01 -0.04 2.03 2.01 2k53A18 PRO 21 HG3 -0.08 0.03 0.03 -0.04 2.03 1.97 2k53A18 PRO 21 HD2 -0.11 -0.00 -0.37 -0.04 3.68 3.16 2k53A18 PRO 21 HD3 -0.04 0.12 0.05 -0.04 3.65 3.74 2k53A18 ILE 22 H -0.19 0.24 -0.54 -0.55 8.25 7.21 2k53A18 ILE 22 HA -0.16 0.06 0.43 -0.75 4.18 3.76 2k53A18 ILE 22 HB -0.43 0.20 0.12 -0.04 1.89 1.75 2k53A18 ILE 22 HG12 -0.24 -0.02 -0.02 -0.04 1.49 1.17 2k53A18 ILE 22 HG13 -0.39 0.06 0.06 -0.04 1.21 0.90 2k53A18 ILE 22 HG23 -0.27 -0.02 -0.20 -0.04 0.93 0.40 2k53A18 ILE 22 HD13 -0.59 0.01 -0.03 -0.04 0.88 0.23 2k53A18 PHE 23 H -0.14 0.53 -0.03 -0.55 8.34 8.15 2k53A18 PHE 23 HA -0.07 0.01 0.48 -0.75 4.62 4.29 2k53A18 PHE 23 HB2 -0.08 0.17 0.16 -0.04 3.15 3.36 2k53A18 PHE 23 HB3 -0.07 -0.09 -0.03 -0.04 3.06 2.83 2k53A18 PHE 23 HD2 -0.04 0.00 -0.10 -0.04 7.28 7.09 2k53A18 PHE 23 HE2 0.00 -0.04 -0.10 -0.04 7.38 7.20 2k53A18 PHE 23 HZ 0.03 -0.03 -0.04 -0.04 7.32 7.24 2k53A18 ILE 24 H 0.04 0.58 -0.14 -0.55 8.25 8.18 2k53A18 ILE 24 HA -0.19 0.34 0.47 -0.75 4.18 4.04 2k53A18 ILE 24 HB -0.06 0.10 0.15 -0.04 1.89 2.04 2k53A18 ILE 24 HG12 -0.10 -0.01 -0.01 -0.04 1.49 1.33 2k53A18 ILE 24 HG13 -0.01 0.23 -0.01 -0.04 1.21 1.38 2k53A18 ILE 24 HG23 -0.10 0.01 -0.05 -0.04 0.93 0.74 2k53A18 ILE 24 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.69 2k53A18 ASN 25 H -0.07 0.41 -0.36 -0.55 8.53 7.97 2k53A18 ASN 25 HA -0.05 0.01 0.38 -0.75 4.76 4.35 2k53A18 ASN 25 HB2 -0.07 0.05 0.15 -0.04 2.88 2.97 2k53A18 ASN 25 HB3 -0.08 0.14 0.15 -0.04 2.79 2.96 2k53A18 ASN 25 HD21 -0.06 -0.00 -0.02 -0.04 7.03 6.91 2k53A18 ASN 25 HD22 -0.04 -0.04 -0.02 -0.04 7.74 7.60 2k53A18 ASN 26 H -0.05 0.34 -0.36 -0.55 8.53 7.91 2k53A18 ASN 26 HA -0.03 0.13 0.68 -0.75 4.76 4.78 2k53A18 ASN 26 HB2 -0.02 0.06 0.11 -0.04 2.88 2.99 2k53A18 ASN 26 HB3 -0.01 -0.09 0.13 -0.04 2.79 2.78 2k53A18 ASN 26 HD21 -0.09 0.44 0.10 -0.04 7.03 7.44 2k53A18 ASN 26 HD22 -0.08 -0.07 -0.04 -0.04 7.74 7.51 2k53A18 GLY 27 H -0.10 0.33 -0.37 -0.55 8.43 7.75 2k53A18 GLY 27 HA2 -0.13 0.05 0.24 -0.51 4.01 3.66 2k53A18 GLY 27 HA3 -0.08 0.14 0.80 -0.51 4.01 4.37 2k53A18 MET 28 H -0.12 0.44 0.06 -0.55 8.47 8.30 2k53A18 MET 28 HA -0.12 0.13 0.67 -0.75 4.52 4.45 2k53A18 MET 28 HB2 0.03 -0.11 -0.40 -0.04 2.15 1.63 2k53A18 MET 28 HB3 -0.06 -0.07 -0.06 -0.04 2.03 1.81 2k53A18 MET 28 HG2 0.07 0.10 -0.13 -0.04 2.63 2.63 2k53A18 MET 28 HG3 0.19 -0.07 -0.06 -0.04 2.56 2.59 2k53A18 MET 28 HE3 0.09 -0.03 -0.24 -0.04 2.10 1.88 2k53A18 HIS 29 H -0.01 0.16 0.01 -0.55 8.41 8.02 2k53A18 HIS 29 HA -0.02 0.16 0.68 -0.75 4.63 4.69 2k53A18 HIS 29 HB2 -0.04 -0.02 0.13 -0.04 3.26 3.30 2k53A18 HIS 29 HB3 -0.02 -0.03 0.05 -0.04 3.20 3.15 2k53A18 HIS 29 HD2 -0.02 -0.05 -0.02 -0.04 6.97 6.83 2k53A18 HIS 29 HE1 -0.12 0.04 -0.10 -0.04 7.75 7.53 2k53A18 CYS 30 H -0.01 0.25 -0.07 -0.55 8.50 8.12 2k53A18 CYS 30 HA -0.02 0.11 0.50 -0.75 4.58 4.42 2k53A18 CYS 30 HB2 -0.03 0.04 0.14 -0.04 2.97 3.08 2k53A18 CYS 30 HB3 -0.05 0.01 0.12 -0.04 2.97 3.01 2k53A18 LEU 31 H 0.03 0.46 -0.35 -0.55 8.37 7.96 2k53A18 LEU 31 HA 0.01 0.18 0.52 -0.75 4.35 4.31 2k53A18 LEU 31 HB2 0.02 0.02 0.06 -0.04 1.64 1.70 2k53A18 LEU 31 HB3 0.01 0.04 0.17 -0.04 1.64 1.83 2k53A18 LEU 31 HG 0.02 0.04 -0.02 -0.04 1.64 1.64 2k53A18 LEU 31 HD13 0.02 0.02 -0.05 -0.04 0.93 0.88 2k53A18 LEU 31 HD23 0.09 -0.02 -0.22 -0.04 0.89 0.70 2k53A18 GLY 32 H -0.01 0.29 -0.81 -0.55 8.43 7.36 2k53A18 GLY 32 HA2 -0.01 0.03 0.19 -0.51 4.01 3.71 2k53A18 GLY 32 HA3 -0.00 0.17 0.63 -0.51 4.01 4.30 2k53A18 CYS 33 H 0.00 -0.03 -0.30 -0.55 8.50 7.62 2k53A18 CYS 33 HA 0.00 0.20 0.43 -0.75 4.58 4.45 2k53A18 CYS 33 HB2 0.01 -0.03 0.14 -0.04 2.97 3.05 2k53A18 CYS 33 HB3 0.02 -0.02 0.03 -0.04 2.97 2.95 2k53A18 PRO 34 HA -0.01 0.09 0.28 -0.51 4.44 4.28 2k53A18 PRO 34 HB2 -0.00 -0.03 0.12 -0.04 2.28 2.33 2k53A18 PRO 34 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 2k53A18 PRO 34 HG2 -0.00 0.06 0.11 -0.04 2.03 2.16 2k53A18 PRO 34 HG3 -0.00 0.11 0.13 -0.04 2.03 2.23 2k53A18 PRO 34 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 2k53A18 PRO 34 HD3 -0.00 0.36 0.33 -0.04 3.65 4.30 2k53A18 SER 35 H 0.00 0.18 -0.10 -0.55 8.46 8.00 2k53A18 SER 35 HA -0.00 0.07 0.35 -0.75 4.49 4.14 2k53A18 SER 35 HB2 0.02 0.01 0.04 -0.04 3.95 3.97 2k53A18 SER 35 HB3 0.01 0.05 -0.00 -0.04 3.93 3.95 2k53A18 SER 36 H -0.00 0.10 -0.32 -0.55 8.46 7.69 2k53A18 SER 36 HA -0.04 0.08 0.36 -0.75 4.49 4.14 2k53A18 SER 36 HB2 0.01 -0.00 0.03 -0.04 3.95 3.95 2k53A18 SER 36 HB3 -0.02 0.07 -0.00 -0.04 3.93 3.94 2k53A18 MET 37 H -0.04 0.27 -0.71 -0.55 8.47 7.44 2k53A18 MET 37 HA -0.10 0.09 0.85 -0.75 4.52 4.61 2k53A18 MET 37 HB2 -0.03 0.05 0.11 -0.04 2.15 2.25 2k53A18 MET 37 HB3 -0.04 -0.04 -0.03 -0.04 2.03 1.88 2k53A18 MET 37 HG2 -0.04 0.04 -0.33 -0.04 2.63 2.26 2k53A18 MET 37 HG3 -0.02 0.01 -0.35 -0.04 2.56 2.15 2k53A18 MET 37 HE3 -0.10 -0.01 -0.07 -0.04 2.10 1.87 2k53A18 GLY 38 H -0.03 0.62 0.22 -0.55 8.43 8.69 2k53A18 GLY 38 HA2 -0.02 0.02 0.31 -0.51 4.01 3.81 2k53A18 GLY 38 HA3 -0.02 0.03 0.33 -0.51 4.01 3.85 2k53A18 GLU 39 H -0.03 0.22 -0.41 -0.55 8.60 7.83 2k53A18 GLU 39 HA -0.01 0.17 0.95 -0.75 4.29 4.65 2k53A18 GLU 39 HB2 -0.01 0.30 0.12 -0.04 2.09 2.46 2k53A18 GLU 39 HB3 -0.00 -0.09 0.09 -0.04 1.99 1.95 2k53A18 GLU 39 HG2 -0.00 0.05 -0.15 -0.04 2.34 2.20 2k53A18 GLU 39 HG3 -0.01 -0.04 -0.05 -0.04 2.34 2.20 2k53A18 SER 40 H 0.00 0.10 0.14 -0.55 8.46 8.16 2k53A18 SER 40 HA 0.01 0.15 0.23 -0.75 4.49 4.13 2k53A18 SER 40 HB2 0.02 -0.19 0.09 -0.04 3.95 3.83 2k53A18 SER 40 HB3 0.02 0.14 0.05 -0.04 3.93 4.10 2k53A18 ILE 41 H 0.05 0.70 0.17 -0.55 8.25 8.63 2k53A18 ILE 41 HA 0.08 0.07 0.38 -0.75 4.18 3.96 2k53A18 ILE 41 HB 0.09 -0.00 0.25 -0.04 1.89 2.18 2k53A18 ILE 41 HG12 0.42 -0.03 -0.04 -0.04 1.49 1.80 2k53A18 ILE 41 HG13 0.12 0.13 -0.00 -0.04 1.21 1.42 2k53A18 ILE 41 HG23 0.15 -0.02 -0.12 -0.04 0.93 0.90 2k53A18 ILE 41 HD13 0.16 0.00 -0.09 -0.04 0.88 0.91 2k53A18 GLU 42 H 0.05 0.63 0.14 -0.55 8.60 8.88 2k53A18 GLU 42 HA 0.04 0.01 0.36 -0.75 4.29 3.95 2k53A18 GLU 42 HB2 0.03 0.03 0.03 -0.04 2.09 2.14 2k53A18 GLU 42 HB3 0.03 -0.08 0.09 -0.04 1.99 1.99 2k53A18 GLU 42 HG2 0.03 0.24 -0.03 -0.04 2.34 2.54 2k53A18 GLU 42 HG3 0.02 0.03 -0.16 -0.04 2.34 2.20 2k53A18 ASP 43 H 0.03 0.09 -0.40 -0.55 8.40 7.58 2k53A18 ASP 43 HA 0.02 0.08 0.44 -0.75 4.63 4.42 2k53A18 ASP 43 HB2 0.01 -0.02 0.07 -0.04 2.71 2.74 2k53A18 ASP 43 HB3 0.01 0.05 0.07 -0.04 2.70 2.80 2k53A18 ALA 44 H 0.03 0.67 -0.11 -0.55 8.40 8.44 2k53A18 ALA 44 HA 0.04 0.01 0.38 -0.75 4.34 4.02 2k53A18 ALA 44 HB3 0.02 0.02 -0.01 -0.04 1.41 1.41 2k53A18 CYS 45 H 0.05 0.50 -0.28 -0.55 8.50 8.22 2k53A18 CYS 45 HA 0.08 0.03 0.37 -0.75 4.58 4.30 2k53A18 CYS 45 HB2 0.05 0.12 0.14 -0.04 2.97 3.23 2k53A18 CYS 45 HB3 0.05 0.20 -0.12 -0.04 2.97 3.06 2k53A18 ALA 46 H 0.04 0.44 -0.22 -0.55 8.40 8.11 2k53A18 ALA 46 HA 0.03 0.01 0.37 -0.75 4.34 3.99 2k53A18 ALA 46 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 2k53A18 VAL 47 H 0.04 0.27 -0.47 -0.55 8.24 7.53 2k53A18 VAL 47 HA -0.03 0.00 0.36 -0.75 4.13 3.71 2k53A18 VAL 47 HB 0.12 0.20 0.12 -0.04 2.12 2.52 2k53A18 VAL 47 HG13 -0.12 -0.03 -0.04 -0.04 0.97 0.75 2k53A18 VAL 47 HG23 0.02 -0.00 0.06 -0.04 0.95 0.99 2k53A18 HIS 48 H 0.15 0.31 -0.21 -0.55 8.41 8.12 2k53A18 HIS 48 HA 0.02 0.18 0.85 -0.75 4.63 4.93 2k53A18 HIS 48 HB2 0.04 0.01 0.09 -0.04 3.26 3.35 2k53A18 HIS 48 HB3 0.04 0.00 0.19 -0.04 3.20 3.39 2k53A18 HIS 48 HD2 0.04 -0.01 -0.08 -0.04 6.97 6.87 2k53A18 HIS 48 HE1 0.02 -0.04 -0.00 -0.04 7.75 7.69 2k53A18 GLY 49 H 0.05 0.31 -0.34 -0.55 8.43 7.90 2k53A18 GLY 49 HA2 0.03 -0.03 0.30 -0.51 4.01 3.80 2k53A18 GLY 49 HA3 0.04 0.00 0.37 -0.51 4.01 3.91 2k53A18 ILE 50 H 0.08 0.43 -0.27 -0.55 8.25 7.95 2k53A18 ILE 50 HA 0.04 0.10 0.40 -0.75 4.18 3.97 2k53A18 ILE 50 HB 0.06 -0.19 -0.02 -0.04 1.89 1.70 2k53A18 ILE 50 HG12 0.05 0.14 0.04 -0.04 1.49 1.67 2k53A18 ILE 50 HG13 0.12 -0.06 -0.07 -0.04 1.21 1.15 2k53A18 ILE 50 HG23 0.02 -0.00 -0.07 -0.04 0.93 0.84 2k53A18 ILE 50 HD13 0.01 0.02 -0.20 -0.04 0.88 0.66 2k53A18 ASP 51 H 0.02 0.22 0.16 -0.55 8.40 8.26 2k53A18 ASP 51 HA 0.02 0.13 0.77 -0.75 4.63 4.80 2k53A18 ASP 51 HB2 0.01 0.16 0.14 -0.04 2.71 2.99 2k53A18 ASP 51 HB3 0.01 -0.01 0.23 -0.04 2.70 2.89 2k53A18 ALA 52 H 0.02 0.31 0.16 -0.55 8.40 8.34 2k53A18 ALA 52 HA 0.03 0.14 0.34 -0.75 4.34 4.10 2k53A18 ALA 52 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 2k53A18 ASP 53 H 0.01 0.11 -0.14 -0.55 8.40 7.84 2k53A18 ASP 53 HA 0.01 0.07 0.37 -0.75 4.63 4.33 2k53A18 ASP 53 HB2 0.01 0.02 0.11 -0.04 2.71 2.80 2k53A18 ASP 53 HB3 0.01 0.01 0.06 -0.04 2.70 2.74 2k53A18 LYS 54 H 0.00 0.11 -0.23 -0.55 8.42 7.75 2k53A18 LYS 54 HA -0.01 0.10 0.44 -0.75 4.32 4.10 2k53A18 LYS 54 HB2 -0.01 0.09 0.08 -0.04 1.87 2.00 2k53A18 LYS 54 HB3 -0.01 0.06 0.02 -0.04 1.79 1.82 2k53A18 LYS 54 HG2 -0.00 0.03 0.00 -0.04 1.46 1.45 2k53A18 LYS 54 HG3 0.00 -0.12 0.02 -0.04 1.46 1.33 2k53A18 LYS 54 HD2 0.00 0.02 0.02 -0.04 1.69 1.68 2k53A18 LYS 54 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 2k53A18 LYS 54 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 2k53A18 LYS 54 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 2k53A18 LEU 55 H -0.01 0.30 -0.17 -0.55 8.37 7.95 2k53A18 LEU 55 HA -0.07 0.10 0.40 -0.75 4.35 4.03 2k53A18 LEU 55 HB2 -0.01 0.10 0.08 -0.04 1.64 1.76 2k53A18 LEU 55 HB3 0.01 -0.03 0.12 -0.04 1.64 1.70 2k53A18 LEU 55 HG -0.06 -0.04 -0.30 -0.04 1.64 1.19 2k53A18 LEU 55 HD13 -0.26 -0.01 -0.08 -0.04 0.93 0.54 2k53A18 LEU 55 HD23 0.18 -0.00 -0.08 -0.04 0.89 0.95 2k53A18 VAL 56 H -0.01 0.60 -0.18 -0.55 8.24 8.11 2k53A18 VAL 56 HA -0.02 -0.00 0.31 -0.75 4.13 3.67 2k53A18 VAL 56 HB 0.01 0.13 0.08 -0.04 2.12 2.31 2k53A18 VAL 56 HG13 0.02 -0.06 -0.23 -0.04 0.97 0.66 2k53A18 VAL 56 HG23 0.04 0.01 -0.08 -0.04 0.95 0.87 2k53A18 LYS 57 H -0.01 0.35 -0.34 -0.55 8.42 7.87 2k53A18 LYS 57 HA 0.01 0.00 0.47 -0.75 4.32 4.05 2k53A18 LYS 57 HB2 -0.01 0.17 0.23 -0.04 1.87 2.22 2k53A18 LYS 57 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 2k53A18 LYS 57 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 2k53A18 LYS 57 HG3 0.00 0.30 0.14 -0.04 1.46 1.87 2k53A18 LYS 57 HD2 -0.00 -0.06 -0.05 -0.04 1.69 1.54 2k53A18 LYS 57 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 2k53A18 LYS 57 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.87 2k53A18 LYS 57 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 2k53A18 GLU 58 H -0.04 0.57 -0.08 -0.55 8.60 8.51 2k53A18 GLU 58 HA -0.02 0.00 0.40 -0.75 4.29 3.92 2k53A18 GLU 58 HB2 -0.10 0.14 0.14 -0.04 2.09 2.23 2k53A18 GLU 58 HB3 -0.10 -0.04 0.01 -0.04 1.99 1.82 2k53A18 GLU 58 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.26 2k53A18 GLU 58 HG3 -0.04 0.10 0.05 -0.04 2.34 2.41 2k53A18 LEU 59 H -0.08 0.48 -0.26 -0.55 8.37 7.96 2k53A18 LEU 59 HA -0.11 0.02 0.48 -0.75 4.35 3.99 2k53A18 LEU 59 HB2 0.01 0.14 0.17 -0.04 1.64 1.91 2k53A18 LEU 59 HB3 0.11 -0.05 0.01 -0.04 1.64 1.67 2k53A18 LEU 59 HG -0.31 0.27 -0.02 -0.04 1.64 1.53 2k53A18 LEU 59 HD13 -0.19 -0.04 -0.13 -0.04 0.93 0.53 2k53A18 LEU 59 HD23 -0.75 -0.02 -0.03 -0.04 0.89 0.05 2k53A18 ASN 60 H 0.07 0.66 -0.00 -0.55 8.53 8.71 2k53A18 ASN 60 HA 0.24 -0.00 0.48 -0.75 4.76 4.73 2k53A18 ASN 60 HB2 0.05 0.12 0.27 -0.04 2.88 3.27 2k53A18 ASN 60 HB3 0.06 -0.01 0.05 -0.04 2.79 2.85 2k53A18 ASN 60 HD21 0.04 0.41 -0.00 -0.04 7.03 7.44 2k53A18 ASN 60 HD22 0.03 0.35 0.09 -0.04 7.74 8.17 2k53A18 GLU 61 H 0.06 0.68 0.03 -0.55 8.60 8.82 2k53A18 GLU 61 HA 0.04 -0.00 0.36 -0.75 4.29 3.93 2k53A18 GLU 61 HB2 0.03 0.09 0.11 -0.04 2.09 2.27 2k53A18 GLU 61 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 2k53A18 GLU 61 HG2 0.02 -0.04 0.05 -0.04 2.34 2.32 2k53A18 GLU 61 HG3 0.02 0.14 0.09 -0.04 2.34 2.55 2k53A18 TYR 62 H 0.11 0.42 -0.43 -0.55 8.29 7.84 2k53A18 TYR 62 HA -0.10 -0.01 0.45 -0.75 4.56 4.15 2k53A18 TYR 62 HB2 -0.16 0.08 0.15 -0.04 3.06 3.09 2k53A18 TYR 62 HB3 -0.30 0.23 0.21 -0.04 2.98 3.08 2k53A18 TYR 62 HD2 -0.58 0.03 -0.06 -0.04 7.15 6.50 2k53A18 TYR 62 HE2 -0.24 -0.04 -0.10 -0.04 6.85 6.44 2k53A18 PHE 63 H 0.13 0.50 0.00 -0.55 8.34 8.42 2k53A18 PHE 63 HA -0.12 -0.01 0.48 -0.75 4.62 4.21 2k53A18 PHE 63 HB2 0.02 0.13 0.22 -0.04 3.15 3.48 2k53A18 PHE 63 HB3 -0.00 0.01 0.07 -0.04 3.06 3.11 2k53A18 PHE 63 HD2 0.05 0.07 0.02 -0.04 7.28 7.37 2k53A18 PHE 63 HE2 0.08 -0.04 -0.13 -0.04 7.38 7.25 2k53A18 PHE 63 HZ 0.10 0.06 0.03 -0.04 7.32 7.46 2k53A18 GLU 64 H 0.10 0.52 -0.18 -0.55 8.60 8.49 2k53A18 GLU 64 HA 0.03 0.04 0.52 -0.75 4.29 4.14 2k53A18 GLU 64 HB2 0.02 0.13 0.13 -0.04 2.09 2.32 2k53A18 GLU 64 HB3 0.01 -0.05 0.04 -0.04 1.99 1.96 2k53A18 GLU 64 HG2 0.05 -0.01 -0.01 -0.04 2.34 2.32 2k53A18 GLU 64 HG3 0.07 0.29 -0.09 -0.04 2.34 2.57 2k53A18 LYS 65 H -0.06 0.57 -0.12 -0.55 8.42 8.25 2k53A18 LYS 65 HA -0.06 0.01 0.53 -0.75 4.32 4.05 2k53A18 LYS 65 HB2 -0.22 0.21 0.24 -0.04 1.87 2.06 2k53A18 LYS 65 HB3 -0.11 -0.09 0.07 -0.04 1.79 1.62 2k53A18 LYS 65 HG2 -0.03 0.35 0.09 -0.04 1.46 1.83 2k53A18 LYS 65 HG3 -0.03 -0.07 0.01 -0.04 1.46 1.33 2k53A18 LYS 65 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.62 2k53A18 LYS 65 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2k53A18 LYS 65 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2k53A18 LYS 65 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2k53A18 LYS 66 H -0.22 0.50 -0.17 -0.55 8.42 7.97 2k53A18 LYS 66 HA -0.15 -0.05 0.47 -0.75 4.32 3.83 2k53A18 LYS 66 HB2 -0.05 0.31 0.20 -0.04 1.87 2.28 2k53A18 LYS 66 HB3 -0.07 -0.06 0.04 -0.04 1.79 1.66 2k53A18 LYS 66 HG2 -0.37 -0.08 0.05 -0.04 1.46 1.01 2k53A18 LYS 66 HG3 -0.59 0.20 0.07 -0.04 1.46 1.09 2k53A18 LYS 66 HD2 -0.24 -0.09 -0.03 -0.04 1.69 1.29 2k53A18 LYS 66 HD3 0.04 0.04 0.03 -0.04 1.68 1.75 2k53A18 LYS 66 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 2k53A18 LYS 66 HE3 -0.05 -0.06 0.03 -0.04 2.99 2.86 2k53A18 GLU 67 H -0.03 0.39 -0.26 -0.55 8.60 8.15 2k53A18 GLU 67 HA -0.01 -0.01 0.35 -0.75 4.29 3.86 2k53A18 GLU 67 HB2 -0.01 0.20 0.11 -0.04 2.09 2.35 2k53A18 GLU 67 HB3 -0.00 -0.05 0.06 -0.04 1.99 1.96 2k53A18 GLU 67 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 2k53A18 GLU 67 HG3 0.02 0.24 0.17 -0.04 2.34 2.74 2k53A18 VAL 68 H -0.04 0.21 -0.55 -0.55 8.24 7.32 2k53A18 VAL 68 HA -0.02 0.08 0.62 -0.75 4.13 4.05 2k53A18 VAL 68 HB -0.04 0.08 0.20 -0.04 2.12 2.33 2k53A18 VAL 68 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.80 2k53A18 VAL 68 HG23 -0.02 0.02 0.01 -0.04 0.95 0.93 2k53A18 LEU 69 H -0.05 0.63 0.15 -0.55 8.37 8.55 2k53A18 LEU 69 HA -0.03 -0.00 0.40 -0.75 4.35 3.96 2k53A18 LEU 69 HB2 -0.07 -0.05 0.15 -0.04 1.64 1.62 2k53A18 LEU 69 HB3 -0.04 -0.05 0.01 -0.04 1.64 1.51 2k53A18 LEU 69 HG -0.06 0.16 0.10 -0.04 1.64 1.80 2k53A18 LEU 69 HD13 -0.09 -0.03 -0.06 -0.04 0.93 0.70 2k53A18 LEU 69 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.80 2k53A18 GLU 70 H -0.04 0.43 0.01 -0.55 8.60 8.45 2k53A18 GLU 70 HA -0.02 0.13 0.59 -0.75 4.29 4.24 2k53A18 GLU 70 HB2 -0.02 0.07 0.06 -0.04 2.09 2.16 2k53A18 GLU 70 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.94 2k53A18 GLU 70 HG2 -0.03 -0.00 -0.14 -0.04 2.34 2.13 2k53A18 GLU 70 HG3 -0.06 -0.00 0.06 -0.04 2.34 2.30