============================================================================= 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 -1.174 0.413 0.072 -99.200 -91.000 HIS 29 0.900 -11.785 -1.287 -5.639 -99.200 -91.000 HIS 48 0.900 -9.727 -7.161 -3.682 -99.200 -91.000 TYR 62 0.840 4.393 8.551 -0.556 -99.200 -91.000 PHE 63 1.000 6.201 4.600 3.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k53A12 MET 1 HA -0.07 -0.06 0.15 -0.75 4.52 3.78 2k53A12 MET 1 HB2 -0.40 -0.00 -0.05 -0.04 2.15 1.66 2k53A12 MET 1 HB3 -0.23 -0.07 -0.09 -0.04 2.03 1.59 2k53A12 MET 1 HG2 -0.23 -0.01 -0.02 -0.04 2.63 2.33 2k53A12 MET 1 HG3 -0.11 -0.01 0.01 -0.04 2.56 2.41 2k53A12 MET 1 HE3 -0.03 0.00 0.01 -0.04 2.10 2.04 2k53A12 LYS 2 H -0.06 0.13 0.01 -0.55 8.42 7.94 2k53A12 LYS 2 HA -0.01 0.18 0.85 -0.75 4.32 4.59 2k53A12 LYS 2 HB2 -0.01 0.04 -0.06 -0.04 1.87 1.80 2k53A12 LYS 2 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.80 2k53A12 LYS 2 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 2k53A12 LYS 2 HG3 0.00 0.03 -0.10 -0.04 1.46 1.35 2k53A12 LYS 2 HD2 0.02 0.05 0.12 -0.04 1.69 1.83 2k53A12 LYS 2 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 2k53A12 LYS 2 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2k53A12 LYS 2 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 2k53A12 ILE 3 H 0.01 0.18 0.04 -0.55 8.25 7.93 2k53A12 ILE 3 HA -0.03 0.00 0.23 -0.75 4.18 3.62 2k53A12 ILE 3 HB 0.06 0.06 0.05 -0.04 1.89 2.01 2k53A12 ILE 3 HG12 0.04 0.06 -0.12 -0.04 1.49 1.42 2k53A12 ILE 3 HG13 0.21 0.01 -0.20 -0.04 1.21 1.19 2k53A12 ILE 3 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.80 2k53A12 ILE 3 HD13 -0.29 0.00 -0.13 -0.04 0.88 0.42 2k53A12 THR 4 H 0.01 0.15 0.23 -0.55 8.28 8.12 2k53A12 THR 4 HA 0.02 0.24 0.83 -0.75 4.39 4.72 2k53A12 THR 4 HB 0.01 -0.09 0.15 -0.04 4.32 4.35 2k53A12 THR 4 HG23 -0.00 0.09 -0.10 -0.04 1.22 1.17 2k53A12 LYS 5 H 0.02 0.25 0.15 -0.55 8.42 8.28 2k53A12 LYS 5 HA 0.05 0.14 0.43 -0.75 4.32 4.18 2k53A12 LYS 5 HB2 0.03 -0.09 0.12 -0.04 1.87 1.90 2k53A12 LYS 5 HB3 0.03 0.08 0.05 -0.04 1.79 1.90 2k53A12 LYS 5 HG2 0.02 -0.02 0.12 -0.04 1.46 1.54 2k53A12 LYS 5 HG3 0.02 0.04 -0.12 -0.04 1.46 1.36 2k53A12 LYS 5 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2k53A12 LYS 5 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 2k53A12 LYS 5 HE2 0.01 0.04 -0.00 -0.04 2.99 3.00 2k53A12 LYS 5 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2k53A12 ASP 6 H 0.02 0.04 -0.28 -0.55 8.40 7.63 2k53A12 ASP 6 HA 0.01 0.07 0.53 -0.75 4.63 4.49 2k53A12 ASP 6 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 2k53A12 ASP 6 HB3 0.01 0.02 0.00 -0.04 2.70 2.69 2k53A12 MET 7 H 0.02 0.18 -0.37 -0.55 8.47 7.75 2k53A12 MET 7 HA 0.01 0.09 0.35 -0.75 4.52 4.22 2k53A12 MET 7 HB2 0.04 0.16 0.10 -0.04 2.15 2.40 2k53A12 MET 7 HB3 0.02 0.02 0.08 -0.04 2.03 2.11 2k53A12 MET 7 HG2 -0.01 0.06 0.04 -0.04 2.63 2.68 2k53A12 MET 7 HG3 0.00 -0.12 0.08 -0.04 2.56 2.49 2k53A12 MET 7 HE3 -0.04 0.04 -0.01 -0.04 2.10 2.06 2k53A12 ILE 8 H 0.01 0.12 0.14 -0.55 8.25 7.98 2k53A12 ILE 8 HA -0.00 0.22 0.61 -0.75 4.18 4.25 2k53A12 ILE 8 HB -0.00 -0.13 0.11 -0.04 1.89 1.83 2k53A12 ILE 8 HG12 -0.00 -0.08 0.02 -0.04 1.49 1.39 2k53A12 ILE 8 HG13 -0.01 0.04 0.02 -0.04 1.21 1.23 2k53A12 ILE 8 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.72 2k53A12 ILE 8 HD13 -0.00 0.09 -0.18 -0.04 0.88 0.74 2k53A12 ILE 9 H -0.06 0.57 0.17 -0.55 8.25 8.38 2k53A12 ILE 9 HA -0.18 0.00 0.35 -0.75 4.18 3.60 2k53A12 ILE 9 HB -0.25 0.19 0.19 -0.04 1.89 1.98 2k53A12 ILE 9 HG12 -0.20 -0.10 -0.01 -0.04 1.49 1.14 2k53A12 ILE 9 HG13 -0.10 0.05 -0.08 -0.04 1.21 1.04 2k53A12 ILE 9 HG23 -1.19 -0.00 -0.08 -0.04 0.93 -0.38 2k53A12 ILE 9 HD13 -0.17 0.03 -0.04 -0.04 0.88 0.66 2k53A12 ALA 10 H -0.10 0.75 0.07 -0.55 8.40 8.57 2k53A12 ALA 10 HA -0.08 0.05 0.35 -0.75 4.34 3.91 2k53A12 ALA 10 HB3 -0.04 -0.02 -0.10 -0.04 1.41 1.21 2k53A12 ASP 11 H -0.01 0.10 -0.38 -0.55 8.40 7.56 2k53A12 ASP 11 HA 0.02 0.07 0.38 -0.75 4.63 4.35 2k53A12 ASP 11 HB2 0.00 -0.01 0.08 -0.04 2.71 2.74 2k53A12 ASP 11 HB3 0.01 0.09 0.11 -0.04 2.70 2.87 2k53A12 VAL 12 H 0.07 0.49 -0.17 -0.55 8.24 8.08 2k53A12 VAL 12 HA 0.16 0.02 0.43 -0.75 4.13 3.98 2k53A12 VAL 12 HB 0.35 0.19 0.14 -0.04 2.12 2.76 2k53A12 VAL 12 HG13 0.49 -0.01 -0.09 -0.04 0.97 1.32 2k53A12 VAL 12 HG23 0.19 0.06 -0.01 -0.04 0.95 1.14 2k53A12 LEU 13 H 0.10 0.48 -0.19 -0.55 8.37 8.21 2k53A12 LEU 13 HA 0.14 0.13 0.33 -0.75 4.35 4.20 2k53A12 LEU 13 HB2 0.02 0.17 0.10 -0.04 1.64 1.89 2k53A12 LEU 13 HB3 0.04 -0.07 -0.01 -0.04 1.64 1.56 2k53A12 LEU 13 HG -0.05 0.22 -0.01 -0.04 1.64 1.76 2k53A12 LEU 13 HD13 -0.08 -0.03 -0.06 -0.04 0.93 0.72 2k53A12 LEU 13 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.94 2k53A12 GLN 14 H 0.07 0.41 -0.32 -0.55 8.47 8.08 2k53A12 GLN 14 HA 0.05 0.00 0.40 -0.75 4.36 4.06 2k53A12 GLN 14 HB2 0.04 0.15 0.16 -0.04 2.15 2.45 2k53A12 GLN 14 HB3 0.03 -0.05 0.02 -0.04 2.02 1.99 2k53A12 GLN 14 HG2 0.02 -0.04 -0.02 -0.04 2.40 2.32 2k53A12 GLN 14 HG3 0.02 0.26 -0.02 -0.04 2.39 2.61 2k53A12 GLN 14 HE21 0.00 -0.01 -0.22 -0.04 6.97 6.70 2k53A12 GLN 14 HE22 0.00 -0.03 -0.11 -0.04 7.69 7.51 2k53A12 MET 15 H 0.13 0.34 -0.29 -0.55 8.47 8.11 2k53A12 MET 15 HA 0.11 0.06 0.64 -0.75 4.52 4.57 2k53A12 MET 15 HB2 0.36 0.07 0.13 -0.04 2.15 2.67 2k53A12 MET 15 HB3 0.16 -0.03 0.07 -0.04 2.03 2.18 2k53A12 MET 15 HG2 0.03 -0.04 -0.01 -0.04 2.63 2.57 2k53A12 MET 15 HG3 0.06 0.24 0.11 -0.04 2.56 2.93 2k53A12 MET 15 HE3 -0.50 -0.03 -0.03 -0.04 2.10 1.51 2k53A12 ASP 16 H 0.26 0.54 -0.06 -0.55 8.40 8.60 2k53A12 ASP 16 HA 0.11 0.07 0.38 -0.75 4.63 4.44 2k53A12 ASP 16 HB2 0.17 0.20 -0.07 -0.04 2.71 2.98 2k53A12 ASP 16 HB3 0.05 -0.05 0.03 -0.04 2.70 2.69 2k53A12 ARG 17 H 0.06 0.22 0.13 -0.55 8.46 8.32 2k53A12 ARG 17 HA 0.05 0.10 0.55 -0.75 4.34 4.28 2k53A12 ARG 17 HB2 0.03 0.00 0.10 -0.04 1.90 1.99 2k53A12 ARG 17 HB3 0.02 -0.03 0.12 -0.04 1.80 1.88 2k53A12 ARG 17 HG2 0.04 0.10 0.07 -0.04 1.67 1.85 2k53A12 ARG 17 HG3 0.03 -0.01 0.04 -0.04 1.67 1.68 2k53A12 ARG 17 HD2 0.02 -0.07 0.02 -0.04 3.22 3.15 2k53A12 ARG 17 HD3 0.04 0.04 -0.01 -0.04 3.22 3.25 2k53A12 GLY 18 H 0.05 0.11 -0.33 -0.55 8.43 7.71 2k53A12 GLY 18 HA2 -0.04 0.10 0.44 -0.51 4.01 3.99 2k53A12 GLY 18 HA3 0.08 0.08 0.26 -0.51 4.01 3.91 2k53A12 THR 19 H -0.14 0.36 -0.59 -0.55 8.28 7.36 2k53A12 THR 19 HA -0.67 0.11 0.56 -0.75 4.39 3.64 2k53A12 THR 19 HB -0.22 -0.09 0.03 -0.04 4.32 4.00 2k53A12 THR 19 HG23 -0.32 0.01 -0.03 -0.04 1.22 0.84 2k53A12 ALA 20 H -0.03 0.46 -0.27 -0.55 8.40 8.01 2k53A12 ALA 20 HA 0.23 -0.01 0.34 -0.75 4.34 4.15 2k53A12 ALA 20 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2k53A12 PRO 21 HA -0.03 0.05 0.36 -0.51 4.44 4.32 2k53A12 PRO 21 HB2 -0.07 0.05 -0.06 -0.04 2.28 2.16 2k53A12 PRO 21 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 2k53A12 PRO 21 HG2 -0.17 0.14 -0.00 -0.04 2.03 1.95 2k53A12 PRO 21 HG3 -0.07 0.03 0.04 -0.04 2.03 1.99 2k53A12 PRO 21 HD2 -0.12 0.05 -0.41 -0.04 3.68 3.16 2k53A12 PRO 21 HD3 -0.04 0.11 0.06 -0.04 3.65 3.74 2k53A12 ILE 22 H -0.19 0.26 -0.59 -0.55 8.25 7.18 2k53A12 ILE 22 HA -0.15 0.07 0.47 -0.75 4.18 3.81 2k53A12 ILE 22 HB -0.49 0.18 0.11 -0.04 1.89 1.64 2k53A12 ILE 22 HG12 -0.22 -0.01 -0.03 -0.04 1.49 1.19 2k53A12 ILE 22 HG13 -0.37 0.03 0.03 -0.04 1.21 0.85 2k53A12 ILE 22 HG23 -0.27 -0.02 -0.18 -0.04 0.93 0.42 2k53A12 ILE 22 HD13 -0.49 0.02 -0.02 -0.04 0.88 0.34 2k53A12 PHE 23 H -0.16 0.49 -0.01 -0.55 8.34 8.10 2k53A12 PHE 23 HA -0.06 0.02 0.51 -0.75 4.62 4.33 2k53A12 PHE 23 HB2 -0.06 0.13 0.14 -0.04 3.15 3.32 2k53A12 PHE 23 HB3 -0.06 -0.04 -0.03 -0.04 3.06 2.88 2k53A12 PHE 23 HD2 -0.04 -0.00 -0.11 -0.04 7.28 7.09 2k53A12 PHE 23 HE2 0.01 -0.04 -0.11 -0.04 7.38 7.20 2k53A12 PHE 23 HZ 0.04 -0.03 -0.04 -0.04 7.32 7.25 2k53A12 ILE 24 H 0.07 0.66 -0.05 -0.55 8.25 8.38 2k53A12 ILE 24 HA -0.05 0.16 0.43 -0.75 4.18 3.97 2k53A12 ILE 24 HB -0.01 0.03 0.10 -0.04 1.89 1.96 2k53A12 ILE 24 HG12 0.01 0.02 -0.01 -0.04 1.49 1.47 2k53A12 ILE 24 HG13 0.04 0.20 0.00 -0.04 1.21 1.41 2k53A12 ILE 24 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 2k53A12 ILE 24 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 2k53A12 ASN 25 H -0.04 0.46 -0.36 -0.55 8.53 8.04 2k53A12 ASN 25 HA -0.03 0.01 0.39 -0.75 4.76 4.37 2k53A12 ASN 25 HB2 -0.05 0.11 0.18 -0.04 2.88 3.08 2k53A12 ASN 25 HB3 -0.07 0.14 0.18 -0.04 2.79 3.00 2k53A12 ASN 25 HD21 -0.06 0.00 -0.01 -0.04 7.03 6.92 2k53A12 ASN 25 HD22 -0.03 -0.05 -0.03 -0.04 7.74 7.59 2k53A12 ASN 26 H -0.04 0.34 -0.35 -0.55 8.53 7.93 2k53A12 ASN 26 HA -0.03 0.08 0.56 -0.75 4.76 4.62 2k53A12 ASN 26 HB2 -0.01 0.10 0.13 -0.04 2.88 3.05 2k53A12 ASN 26 HB3 -0.01 -0.11 0.13 -0.04 2.79 2.76 2k53A12 ASN 26 HD21 -0.08 0.47 0.11 -0.04 7.03 7.48 2k53A12 ASN 26 HD22 -0.07 -0.08 -0.05 -0.04 7.74 7.50 2k53A12 GLY 27 H -0.08 0.36 -0.62 -0.55 8.43 7.55 2k53A12 GLY 27 HA2 -0.16 0.06 0.25 -0.51 4.01 3.65 2k53A12 GLY 27 HA3 -0.13 0.10 0.59 -0.51 4.01 4.06 2k53A12 MET 28 H -0.13 0.40 -0.03 -0.55 8.47 8.17 2k53A12 MET 28 HA -0.35 0.04 0.35 -0.75 4.52 3.81 2k53A12 MET 28 HB2 -0.01 -0.08 -0.36 -0.04 2.15 1.66 2k53A12 MET 28 HB3 -0.11 -0.02 -0.16 -0.04 2.03 1.70 2k53A12 MET 28 HG2 0.02 0.08 -0.07 -0.04 2.63 2.62 2k53A12 MET 28 HG3 0.14 -0.09 -0.05 -0.04 2.56 2.51 2k53A12 MET 28 HE3 0.08 -0.04 -0.17 -0.04 2.10 1.93 2k53A12 HIS 29 H -0.26 0.17 0.09 -0.55 8.41 7.86 2k53A12 HIS 29 HA -0.05 0.12 0.91 -0.75 4.63 4.85 2k53A12 HIS 29 HB2 -0.11 -0.01 0.14 -0.04 3.26 3.24 2k53A12 HIS 29 HB3 -0.04 -0.01 0.03 -0.04 3.20 3.14 2k53A12 HIS 29 HD2 -0.15 -0.05 0.02 -0.04 6.97 6.75 2k53A12 HIS 29 HE1 -0.03 -0.05 -0.05 -0.04 7.75 7.59 2k53A12 CYS 30 H 0.04 0.21 0.03 -0.55 8.50 8.23 2k53A12 CYS 30 HA -0.00 0.12 0.51 -0.75 4.58 4.45 2k53A12 CYS 30 HB2 -0.01 -0.01 -0.02 -0.04 2.97 2.89 2k53A12 CYS 30 HB3 -0.03 0.03 -0.05 -0.04 2.97 2.88 2k53A12 LEU 31 H 0.04 0.04 -0.15 -0.55 8.37 7.75 2k53A12 LEU 31 HA 0.01 0.06 0.49 -0.75 4.35 4.16 2k53A12 LEU 31 HB2 0.01 -0.02 0.07 -0.04 1.64 1.66 2k53A12 LEU 31 HB3 -0.00 0.02 0.13 -0.04 1.64 1.75 2k53A12 LEU 31 HG -0.01 0.01 -0.01 -0.04 1.64 1.59 2k53A12 LEU 31 HD13 -0.01 0.02 -0.22 -0.04 0.93 0.68 2k53A12 LEU 31 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 2k53A12 GLY 32 H 0.01 0.23 0.06 -0.55 8.43 8.18 2k53A12 GLY 32 HA2 0.01 0.01 0.29 -0.51 4.01 3.81 2k53A12 GLY 32 HA3 0.02 0.14 0.70 -0.51 4.01 4.37 2k53A12 CYS 33 H 0.03 0.24 0.03 -0.55 8.50 8.26 2k53A12 CYS 33 HA 0.01 0.28 0.98 -0.75 4.58 5.09 2k53A12 CYS 33 HB2 0.03 -0.02 0.09 -0.04 2.97 3.02 2k53A12 CYS 33 HB3 0.01 -0.04 0.09 -0.04 2.97 2.99 2k53A12 PRO 34 HA -0.01 0.13 0.37 -0.51 4.44 4.43 2k53A12 PRO 34 HB2 -0.00 0.02 0.01 -0.04 2.28 2.27 2k53A12 PRO 34 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 2k53A12 PRO 34 HG2 -0.00 0.07 0.09 -0.04 2.03 2.15 2k53A12 PRO 34 HG3 -0.00 0.09 0.09 -0.04 2.03 2.17 2k53A12 PRO 34 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 2k53A12 PRO 34 HD3 0.00 0.25 0.27 -0.04 3.65 4.13 2k53A12 SER 35 H 0.01 0.12 -0.59 -0.55 8.46 7.45 2k53A12 SER 35 HA -0.00 0.03 0.39 -0.75 4.49 4.15 2k53A12 SER 35 HB2 0.02 0.07 -0.00 -0.04 3.95 4.00 2k53A12 SER 35 HB3 0.01 0.03 0.02 -0.04 3.93 3.94 2k53A12 SER 36 H 0.02 0.38 -0.18 -0.55 8.46 8.13 2k53A12 SER 36 HA 0.02 0.05 0.32 -0.75 4.49 4.13 2k53A12 SER 36 HB2 0.00 0.04 0.02 -0.04 3.95 3.97 2k53A12 SER 36 HB3 -0.03 -0.08 -0.02 -0.04 3.93 3.76 2k53A12 MET 37 H -0.03 0.27 -0.80 -0.55 8.47 7.37 2k53A12 MET 37 HA -0.13 0.13 0.85 -0.75 4.52 4.62 2k53A12 MET 37 HB2 -0.04 0.08 0.19 -0.04 2.15 2.34 2k53A12 MET 37 HB3 -0.06 -0.06 0.02 -0.04 2.03 1.89 2k53A12 MET 37 HG2 -0.05 -0.05 -0.28 -0.04 2.63 2.21 2k53A12 MET 37 HG3 -0.03 0.02 -0.03 -0.04 2.56 2.48 2k53A12 MET 37 HE3 -0.17 -0.00 -0.15 -0.04 2.10 1.74 2k53A12 GLY 38 H -0.03 0.63 0.25 -0.55 8.43 8.74 2k53A12 GLY 38 HA2 -0.03 -0.02 0.33 -0.51 4.01 3.79 2k53A12 GLY 38 HA3 -0.02 0.03 0.32 -0.51 4.01 3.84 2k53A12 GLU 39 H -0.02 0.27 -0.19 -0.55 8.60 8.11 2k53A12 GLU 39 HA -0.01 0.10 0.60 -0.75 4.29 4.23 2k53A12 GLU 39 HB2 -0.00 0.14 0.04 -0.04 2.09 2.22 2k53A12 GLU 39 HB3 -0.00 -0.11 0.12 -0.04 1.99 1.96 2k53A12 GLU 39 HG2 -0.01 -0.05 0.15 -0.04 2.34 2.40 2k53A12 GLU 39 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 2k53A12 SER 40 H 0.00 0.08 0.16 -0.55 8.46 8.15 2k53A12 SER 40 HA 0.01 0.24 0.46 -0.75 4.49 4.44 2k53A12 SER 40 HB2 0.01 -0.18 0.13 -0.04 3.95 3.87 2k53A12 SER 40 HB3 0.02 0.13 0.10 -0.04 3.93 4.14 2k53A12 ILE 41 H 0.04 0.78 0.23 -0.55 8.25 8.75 2k53A12 ILE 41 HA 0.06 0.06 0.33 -0.75 4.18 3.88 2k53A12 ILE 41 HB 0.08 -0.01 0.25 -0.04 1.89 2.16 2k53A12 ILE 41 HG12 0.31 -0.01 -0.08 -0.04 1.49 1.67 2k53A12 ILE 41 HG13 0.09 0.08 -0.09 -0.04 1.21 1.25 2k53A12 ILE 41 HG23 0.15 -0.01 -0.14 -0.04 0.93 0.88 2k53A12 ILE 41 HD13 0.14 0.01 -0.11 -0.04 0.88 0.87 2k53A12 GLU 42 H 0.04 0.63 0.11 -0.55 8.60 8.84 2k53A12 GLU 42 HA 0.04 0.01 0.38 -0.75 4.29 3.96 2k53A12 GLU 42 HB2 0.02 0.03 0.03 -0.04 2.09 2.13 2k53A12 GLU 42 HB3 0.03 -0.09 0.08 -0.04 1.99 1.97 2k53A12 GLU 42 HG2 0.02 0.23 -0.04 -0.04 2.34 2.52 2k53A12 GLU 42 HG3 0.02 0.03 -0.14 -0.04 2.34 2.20 2k53A12 ASP 43 H 0.02 0.12 -0.48 -0.55 8.40 7.51 2k53A12 ASP 43 HA 0.01 0.07 0.40 -0.75 4.63 4.36 2k53A12 ASP 43 HB2 0.01 -0.03 0.08 -0.04 2.71 2.73 2k53A12 ASP 43 HB3 0.01 0.07 0.12 -0.04 2.70 2.87 2k53A12 ALA 44 H 0.03 0.69 -0.02 -0.55 8.40 8.54 2k53A12 ALA 44 HA 0.06 0.01 0.37 -0.75 4.34 4.02 2k53A12 ALA 44 HB3 0.04 0.02 -0.01 -0.04 1.41 1.41 2k53A12 CYS 45 H 0.06 0.58 -0.25 -0.55 8.50 8.34 2k53A12 CYS 45 HA 0.09 0.04 0.43 -0.75 4.58 4.39 2k53A12 CYS 45 HB2 0.05 0.04 0.13 -0.04 2.97 3.14 2k53A12 CYS 45 HB3 0.05 0.17 -0.13 -0.04 2.97 3.01 2k53A12 ALA 46 H 0.04 0.59 -0.09 -0.55 8.40 8.39 2k53A12 ALA 46 HA 0.02 0.00 0.37 -0.75 4.34 3.98 2k53A12 ALA 46 HB3 0.01 0.03 0.16 -0.04 1.41 1.57 2k53A12 VAL 47 H -0.00 0.48 -0.17 -0.55 8.24 8.00 2k53A12 VAL 47 HA -0.08 -0.01 0.37 -0.75 4.13 3.66 2k53A12 VAL 47 HB -0.16 0.16 0.08 -0.04 2.12 2.16 2k53A12 VAL 47 HG13 -0.30 -0.02 -0.05 -0.04 0.97 0.56 2k53A12 VAL 47 HG23 -0.04 0.06 0.04 -0.04 0.95 0.96 2k53A12 HIS 48 H 0.07 0.32 -0.38 -0.55 8.41 7.88 2k53A12 HIS 48 HA 0.02 0.13 0.76 -0.75 4.63 4.79 2k53A12 HIS 48 HB2 0.01 0.02 0.08 -0.04 3.26 3.33 2k53A12 HIS 48 HB3 0.03 0.00 0.12 -0.04 3.20 3.31 2k53A12 HIS 48 HD2 0.09 0.01 0.02 -0.04 6.97 7.04 2k53A12 HIS 48 HE1 0.02 -0.09 -0.01 -0.04 7.75 7.63 2k53A12 GLY 49 H 0.05 0.33 -0.20 -0.55 8.43 8.06 2k53A12 GLY 49 HA2 0.03 -0.03 0.32 -0.51 4.01 3.82 2k53A12 GLY 49 HA3 0.04 0.02 0.47 -0.51 4.01 4.03 2k53A12 ILE 50 H 0.07 0.51 -0.11 -0.55 8.25 8.17 2k53A12 ILE 50 HA 0.03 0.17 0.54 -0.75 4.18 4.15 2k53A12 ILE 50 HB 0.05 -0.18 0.01 -0.04 1.89 1.73 2k53A12 ILE 50 HG12 0.01 0.16 -0.06 -0.04 1.49 1.56 2k53A12 ILE 50 HG13 0.09 -0.02 -0.14 -0.04 1.21 1.10 2k53A12 ILE 50 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 2k53A12 ILE 50 HD13 -0.08 0.00 -0.25 -0.04 0.88 0.51 2k53A12 ASP 51 H 0.01 0.25 0.14 -0.55 8.40 8.25 2k53A12 ASP 51 HA 0.02 0.12 0.62 -0.75 4.63 4.63 2k53A12 ASP 51 HB2 0.01 0.16 0.14 -0.04 2.71 2.98 2k53A12 ASP 51 HB3 0.00 -0.03 0.22 -0.04 2.70 2.85 2k53A12 ALA 52 H 0.02 0.32 0.19 -0.55 8.40 8.39 2k53A12 ALA 52 HA 0.03 0.12 0.39 -0.75 4.34 4.13 2k53A12 ALA 52 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 2k53A12 ASP 53 H 0.01 0.13 -0.05 -0.55 8.40 7.95 2k53A12 ASP 53 HA 0.01 0.07 0.37 -0.75 4.63 4.33 2k53A12 ASP 53 HB2 0.01 0.02 0.10 -0.04 2.71 2.80 2k53A12 ASP 53 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 2k53A12 LYS 54 H 0.00 0.06 -0.34 -0.55 8.42 7.60 2k53A12 LYS 54 HA -0.00 0.11 0.47 -0.75 4.32 4.14 2k53A12 LYS 54 HB2 -0.00 0.08 0.11 -0.04 1.87 2.02 2k53A12 LYS 54 HB3 -0.01 0.06 -0.00 -0.04 1.79 1.80 2k53A12 LYS 54 HG2 -0.00 0.04 0.00 -0.04 1.46 1.46 2k53A12 LYS 54 HG3 0.00 -0.11 0.01 -0.04 1.46 1.31 2k53A12 LYS 54 HD2 -0.00 -0.00 0.05 -0.04 1.69 1.70 2k53A12 LYS 54 HD3 -0.00 0.05 0.01 -0.04 1.68 1.70 2k53A12 LYS 54 HE2 0.00 0.05 0.02 -0.04 2.99 3.01 2k53A12 LYS 54 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2k53A12 LEU 55 H -0.00 0.41 -0.08 -0.55 8.37 8.15 2k53A12 LEU 55 HA -0.06 0.08 0.29 -0.75 4.35 3.90 2k53A12 LEU 55 HB2 -0.00 0.09 0.09 -0.04 1.64 1.78 2k53A12 LEU 55 HB3 0.02 -0.04 0.15 -0.04 1.64 1.72 2k53A12 LEU 55 HG -0.02 -0.05 -0.31 -0.04 1.64 1.22 2k53A12 LEU 55 HD13 -0.28 0.00 -0.10 -0.04 0.93 0.51 2k53A12 LEU 55 HD23 0.22 -0.00 -0.08 -0.04 0.89 0.98 2k53A12 VAL 56 H 0.00 0.67 -0.15 -0.55 8.24 8.21 2k53A12 VAL 56 HA 0.01 0.00 0.26 -0.75 4.13 3.65 2k53A12 VAL 56 HB 0.02 0.11 0.04 -0.04 2.12 2.25 2k53A12 VAL 56 HG13 0.03 -0.05 -0.31 -0.04 0.97 0.59 2k53A12 VAL 56 HG23 0.04 -0.00 -0.10 -0.04 0.95 0.85 2k53A12 LYS 57 H -0.00 0.37 -0.29 -0.55 8.42 7.94 2k53A12 LYS 57 HA 0.02 0.02 0.48 -0.75 4.32 4.08 2k53A12 LYS 57 HB2 -0.00 0.13 0.18 -0.04 1.87 2.14 2k53A12 LYS 57 HB3 0.01 -0.03 0.07 -0.04 1.79 1.79 2k53A12 LYS 57 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 2k53A12 LYS 57 HG3 0.01 0.06 0.13 -0.04 1.46 1.61 2k53A12 LYS 57 HD2 0.00 0.04 -0.01 -0.04 1.69 1.69 2k53A12 LYS 57 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 2k53A12 LYS 57 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2k53A12 LYS 57 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 2k53A12 GLU 58 H -0.03 0.57 -0.13 -0.55 8.60 8.46 2k53A12 GLU 58 HA -0.02 0.02 0.52 -0.75 4.29 4.06 2k53A12 GLU 58 HB2 -0.09 0.16 0.15 -0.04 2.09 2.26 2k53A12 GLU 58 HB3 -0.09 -0.05 0.01 -0.04 1.99 1.82 2k53A12 GLU 58 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.25 2k53A12 GLU 58 HG3 -0.03 0.13 0.02 -0.04 2.34 2.42 2k53A12 LEU 59 H -0.06 0.49 -0.23 -0.55 8.37 8.03 2k53A12 LEU 59 HA -0.06 0.03 0.51 -0.75 4.35 4.07 2k53A12 LEU 59 HB2 0.03 0.15 0.15 -0.04 1.64 1.93 2k53A12 LEU 59 HB3 0.14 -0.07 -0.01 -0.04 1.64 1.66 2k53A12 LEU 59 HG -0.26 0.29 -0.02 -0.04 1.64 1.61 2k53A12 LEU 59 HD13 -0.07 -0.04 -0.13 -0.04 0.93 0.64 2k53A12 LEU 59 HD23 -0.68 -0.02 -0.04 -0.04 0.89 0.11 2k53A12 ASN 60 H 0.06 0.60 -0.02 -0.55 8.53 8.63 2k53A12 ASN 60 HA 0.15 -0.05 0.42 -0.75 4.76 4.52 2k53A12 ASN 60 HB2 0.04 0.09 0.25 -0.04 2.88 3.22 2k53A12 ASN 60 HB3 0.05 0.01 0.03 -0.04 2.79 2.84 2k53A12 ASN 60 HD21 0.03 0.27 -0.16 -0.04 7.03 7.12 2k53A12 ASN 60 HD22 0.03 0.41 0.03 -0.04 7.74 8.16 2k53A12 GLU 61 H 0.05 0.51 -0.07 -0.55 8.60 8.54 2k53A12 GLU 61 HA 0.04 0.01 0.39 -0.75 4.29 3.97 2k53A12 GLU 61 HB2 0.03 0.12 0.14 -0.04 2.09 2.34 2k53A12 GLU 61 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.93 2k53A12 GLU 61 HG2 0.02 -0.04 0.06 -0.04 2.34 2.34 2k53A12 GLU 61 HG3 0.02 0.11 0.08 -0.04 2.34 2.51 2k53A12 TYR 62 H 0.12 0.34 -0.36 -0.55 8.29 7.85 2k53A12 TYR 62 HA -0.09 -0.02 0.26 -0.75 4.56 3.96 2k53A12 TYR 62 HB2 -0.14 0.09 0.15 -0.04 3.06 3.11 2k53A12 TYR 62 HB3 -0.24 0.14 0.19 -0.04 2.98 3.03 2k53A12 TYR 62 HD2 -0.57 0.02 -0.08 -0.04 7.15 6.49 2k53A12 TYR 62 HE2 -0.25 -0.02 -0.09 -0.04 6.85 6.45 2k53A12 PHE 63 H 0.22 0.48 -0.04 -0.55 8.34 8.44 2k53A12 PHE 63 HA -0.07 -0.02 0.43 -0.75 4.62 4.20 2k53A12 PHE 63 HB2 0.04 0.10 0.14 -0.04 3.15 3.39 2k53A12 PHE 63 HB3 0.02 0.08 0.04 -0.04 3.06 3.15 2k53A12 PHE 63 HD2 0.07 0.11 -0.00 -0.04 7.28 7.41 2k53A12 PHE 63 HE2 0.09 -0.04 -0.08 -0.04 7.38 7.30 2k53A12 PHE 63 HZ 0.11 0.14 0.06 -0.04 7.32 7.59 2k53A12 GLU 64 H 0.11 0.47 -0.14 -0.55 8.60 8.50 2k53A12 GLU 64 HA 0.04 0.07 0.52 -0.75 4.29 4.16 2k53A12 GLU 64 HB2 0.03 0.06 0.12 -0.04 2.09 2.25 2k53A12 GLU 64 HB3 0.02 -0.07 0.07 -0.04 1.99 1.97 2k53A12 GLU 64 HG2 0.05 0.05 0.05 -0.04 2.34 2.46 2k53A12 GLU 64 HG3 0.08 0.38 0.12 -0.04 2.34 2.88 2k53A12 LYS 65 H -0.05 0.66 -0.07 -0.55 8.42 8.40 2k53A12 LYS 65 HA -0.05 0.03 0.51 -0.75 4.32 4.05 2k53A12 LYS 65 HB2 -0.19 0.14 0.14 -0.04 1.87 1.92 2k53A12 LYS 65 HB3 -0.10 -0.08 0.03 -0.04 1.79 1.60 2k53A12 LYS 65 HG2 -0.03 0.34 0.01 -0.04 1.46 1.74 2k53A12 LYS 65 HG3 -0.03 -0.08 -0.11 -0.04 1.46 1.20 2k53A12 LYS 65 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.59 2k53A12 LYS 65 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 2k53A12 LYS 65 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2k53A12 LYS 65 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2k53A12 LYS 66 H -0.23 0.59 -0.07 -0.55 8.42 8.15 2k53A12 LYS 66 HA -0.20 -0.05 0.39 -0.75 4.32 3.71 2k53A12 LYS 66 HB2 -0.10 0.27 0.23 -0.04 1.87 2.23 2k53A12 LYS 66 HB3 -0.11 -0.05 0.03 -0.04 1.79 1.62 2k53A12 LYS 66 HG2 -0.48 -0.09 0.05 -0.04 1.46 0.89 2k53A12 LYS 66 HG3 -0.74 0.35 0.08 -0.04 1.46 1.11 2k53A12 LYS 66 HD2 -0.46 -0.10 -0.07 -0.04 1.69 1.01 2k53A12 LYS 66 HD3 -0.20 0.02 0.04 -0.04 1.68 1.49 2k53A12 LYS 66 HE2 0.08 0.04 -0.01 -0.04 2.99 3.06 2k53A12 LYS 66 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 2k53A12 GLU 67 H -0.03 0.40 -0.16 -0.55 8.60 8.25 2k53A12 GLU 67 HA -0.02 -0.01 0.26 -0.75 4.29 3.78 2k53A12 GLU 67 HB2 -0.00 0.10 0.03 -0.04 2.09 2.18 2k53A12 GLU 67 HB3 0.00 -0.04 0.11 -0.04 1.99 2.02 2k53A12 GLU 67 HG2 0.02 -0.06 0.05 -0.04 2.34 2.30 2k53A12 GLU 67 HG3 0.03 0.14 0.14 -0.04 2.34 2.60 2k53A12 VAL 68 H -0.04 0.22 -0.81 -0.55 8.24 7.06 2k53A12 VAL 68 HA -0.02 0.10 0.78 -0.75 4.13 4.23 2k53A12 VAL 68 HB -0.03 0.09 0.20 -0.04 2.12 2.34 2k53A12 VAL 68 HG13 -0.02 -0.03 -0.08 -0.04 0.97 0.80 2k53A12 VAL 68 HG23 -0.01 0.03 0.00 -0.04 0.95 0.92 2k53A12 LEU 69 H -0.05 0.64 0.18 -0.55 8.37 8.59 2k53A12 LEU 69 HA -0.03 0.03 0.50 -0.75 4.35 4.10 2k53A12 LEU 69 HB2 -0.07 -0.05 0.14 -0.04 1.64 1.62 2k53A12 LEU 69 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.52 2k53A12 LEU 69 HG -0.06 0.14 0.09 -0.04 1.64 1.77 2k53A12 LEU 69 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.73 2k53A12 LEU 69 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 2k53A12 GLU 70 H -0.05 0.43 0.09 -0.55 8.60 8.51 2k53A12 GLU 70 HA -0.03 0.02 0.21 -0.75 4.29 3.74 2k53A12 GLU 70 HB2 -0.03 0.10 0.02 -0.04 2.09 2.14 2k53A12 GLU 70 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.92 2k53A12 GLU 70 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.22 2k53A12 GLU 70 HG3 -0.08 0.06 0.15 -0.04 2.34 2.43