============================================================================= 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 -1.510 0.510 -0.085 -99.200 -91.000 HIS 29 0.900 -14.246 -0.185 -3.868 -99.200 -91.000 HIS 48 0.900 -8.363 -5.596 -7.953 -99.200 -91.000 TYR 62 0.840 4.157 8.582 -0.947 -99.200 -91.000 PHE 63 1.000 6.262 4.960 2.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k53A19 MET 1 HA -0.02 -0.12 0.21 -0.75 4.52 3.83 2k53A19 MET 1 HB2 -0.04 -0.02 0.02 -0.04 2.15 2.07 2k53A19 MET 1 HB3 -0.03 0.03 -0.04 -0.04 2.03 1.95 2k53A19 MET 1 HG2 -0.02 -0.02 0.03 -0.04 2.63 2.58 2k53A19 MET 1 HG3 -0.02 0.01 0.03 -0.04 2.56 2.53 2k53A19 MET 1 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 2k53A19 LYS 2 H -0.02 0.03 0.06 -0.55 8.42 7.94 2k53A19 LYS 2 HA -0.04 0.12 0.53 -0.75 4.32 4.19 2k53A19 LYS 2 HB2 -0.00 -0.03 0.03 -0.04 1.87 1.83 2k53A19 LYS 2 HB3 0.01 -0.01 0.10 -0.04 1.79 1.84 2k53A19 LYS 2 HG2 -0.01 0.00 0.01 -0.04 1.46 1.42 2k53A19 LYS 2 HG3 0.00 -0.01 0.02 -0.04 1.46 1.44 2k53A19 LYS 2 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2k53A19 LYS 2 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 2k53A19 LYS 2 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2k53A19 LYS 2 HE3 -0.01 0.04 -0.12 -0.04 2.99 2.86 2k53A19 ILE 3 H 0.00 0.09 0.15 -0.55 8.25 7.94 2k53A19 ILE 3 HA -0.02 0.08 0.45 -0.75 4.18 3.94 2k53A19 ILE 3 HB 0.09 -0.00 0.10 -0.04 1.89 2.03 2k53A19 ILE 3 HG12 -0.03 -0.01 0.07 -0.04 1.49 1.48 2k53A19 ILE 3 HG13 0.26 0.01 -0.09 -0.04 1.21 1.35 2k53A19 ILE 3 HG23 0.10 -0.01 -0.07 -0.04 0.93 0.91 2k53A19 ILE 3 HD13 -0.30 0.03 -0.05 -0.04 0.88 0.52 2k53A19 THR 4 H 0.02 0.16 0.22 -0.55 8.28 8.13 2k53A19 THR 4 HA 0.03 0.24 0.88 -0.75 4.39 4.79 2k53A19 THR 4 HB 0.02 -0.09 0.14 -0.04 4.32 4.34 2k53A19 THR 4 HG23 0.01 0.09 -0.12 -0.04 1.22 1.15 2k53A19 LYS 5 H 0.03 0.23 0.15 -0.55 8.42 8.28 2k53A19 LYS 5 HA 0.06 0.16 0.49 -0.75 4.32 4.28 2k53A19 LYS 5 HB2 0.04 -0.08 0.10 -0.04 1.87 1.88 2k53A19 LYS 5 HB3 0.04 0.08 0.04 -0.04 1.79 1.91 2k53A19 LYS 5 HG2 0.02 -0.02 0.12 -0.04 1.46 1.54 2k53A19 LYS 5 HG3 0.02 0.03 -0.13 -0.04 1.46 1.34 2k53A19 LYS 5 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2k53A19 LYS 5 HD3 0.02 0.01 -0.02 -0.04 1.68 1.66 2k53A19 LYS 5 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 2k53A19 LYS 5 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 2k53A19 ASP 6 H 0.02 0.06 -0.22 -0.55 8.40 7.72 2k53A19 ASP 6 HA 0.02 0.05 0.52 -0.75 4.63 4.47 2k53A19 ASP 6 HB2 0.01 0.01 0.07 -0.04 2.71 2.76 2k53A19 ASP 6 HB3 0.01 0.02 0.00 -0.04 2.70 2.69 2k53A19 MET 7 H 0.03 0.12 -0.42 -0.55 8.47 7.66 2k53A19 MET 7 HA 0.02 0.05 0.37 -0.75 4.52 4.20 2k53A19 MET 7 HB2 0.06 0.17 0.13 -0.04 2.15 2.47 2k53A19 MET 7 HB3 0.04 0.06 0.00 -0.04 2.03 2.09 2k53A19 MET 7 HG2 0.01 0.07 0.03 -0.04 2.63 2.69 2k53A19 MET 7 HG3 0.02 -0.14 0.08 -0.04 2.56 2.48 2k53A19 MET 7 HE3 -0.02 0.07 -0.04 -0.04 2.10 2.07 2k53A19 ILE 8 H 0.01 0.12 0.16 -0.55 8.25 8.00 2k53A19 ILE 8 HA -0.01 0.15 0.36 -0.75 4.18 3.93 2k53A19 ILE 8 HB -0.00 -0.15 0.12 -0.04 1.89 1.82 2k53A19 ILE 8 HG12 0.00 -0.07 0.11 -0.04 1.49 1.49 2k53A19 ILE 8 HG13 -0.00 0.05 0.05 -0.04 1.21 1.26 2k53A19 ILE 8 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2k53A19 ILE 8 HD13 -0.01 0.08 -0.10 -0.04 0.88 0.81 2k53A19 ILE 9 H -0.07 0.60 0.21 -0.55 8.25 8.44 2k53A19 ILE 9 HA -0.15 0.01 0.37 -0.75 4.18 3.65 2k53A19 ILE 9 HB -0.24 0.15 0.19 -0.04 1.89 1.94 2k53A19 ILE 9 HG12 -0.35 -0.10 0.02 -0.04 1.49 1.03 2k53A19 ILE 9 HG13 -0.15 0.10 -0.08 -0.04 1.21 1.04 2k53A19 ILE 9 HG23 -0.99 -0.01 -0.10 -0.04 0.93 -0.21 2k53A19 ILE 9 HD13 -0.27 0.04 0.00 -0.04 0.88 0.62 2k53A19 ALA 10 H -0.08 0.52 0.00 -0.55 8.40 8.30 2k53A19 ALA 10 HA -0.04 0.04 0.44 -0.75 4.34 4.03 2k53A19 ALA 10 HB3 -0.03 0.00 0.04 -0.04 1.41 1.38 2k53A19 ASP 11 H -0.00 0.11 -0.45 -0.55 8.40 7.51 2k53A19 ASP 11 HA 0.02 0.07 0.39 -0.75 4.63 4.36 2k53A19 ASP 11 HB2 0.01 -0.05 0.12 -0.04 2.71 2.74 2k53A19 ASP 11 HB3 0.03 0.10 0.10 -0.04 2.70 2.89 2k53A19 VAL 12 H 0.09 0.54 -0.13 -0.55 8.24 8.19 2k53A19 VAL 12 HA 0.16 0.04 0.46 -0.75 4.13 4.04 2k53A19 VAL 12 HB 0.40 0.15 0.10 -0.04 2.12 2.72 2k53A19 VAL 12 HG13 0.37 -0.01 -0.05 -0.04 0.97 1.24 2k53A19 VAL 12 HG23 0.22 0.04 -0.06 -0.04 0.95 1.11 2k53A19 LEU 13 H 0.12 0.47 -0.22 -0.55 8.37 8.20 2k53A19 LEU 13 HA 0.15 0.11 0.35 -0.75 4.35 4.20 2k53A19 LEU 13 HB2 0.04 0.15 0.13 -0.04 1.64 1.92 2k53A19 LEU 13 HB3 0.05 -0.06 -0.00 -0.04 1.64 1.59 2k53A19 LEU 13 HG 0.05 0.22 0.01 -0.04 1.64 1.89 2k53A19 LEU 13 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.77 2k53A19 LEU 13 HD23 0.17 -0.01 -0.02 -0.04 0.89 0.99 2k53A19 GLN 14 H 0.07 0.40 -0.34 -0.55 8.47 8.05 2k53A19 GLN 14 HA 0.05 -0.00 0.43 -0.75 4.36 4.08 2k53A19 GLN 14 HB2 0.04 0.22 0.17 -0.04 2.15 2.53 2k53A19 GLN 14 HB3 0.03 -0.05 0.03 -0.04 2.02 1.99 2k53A19 GLN 14 HG2 0.02 -0.05 0.00 -0.04 2.40 2.33 2k53A19 GLN 14 HG3 0.03 0.29 0.03 -0.04 2.39 2.69 2k53A19 GLN 14 HE21 0.01 -0.00 -0.25 -0.04 6.97 6.68 2k53A19 GLN 14 HE22 0.00 -0.04 -0.10 -0.04 7.69 7.51 2k53A19 MET 15 H 0.12 0.27 -0.39 -0.55 8.47 7.91 2k53A19 MET 15 HA 0.07 0.05 0.58 -0.75 4.52 4.46 2k53A19 MET 15 HB2 0.31 0.09 0.17 -0.04 2.15 2.68 2k53A19 MET 15 HB3 -0.03 -0.05 0.06 -0.04 2.03 1.97 2k53A19 MET 15 HG2 -0.03 -0.03 0.01 -0.04 2.63 2.54 2k53A19 MET 15 HG3 0.06 0.19 0.19 -0.04 2.56 2.96 2k53A19 MET 15 HE3 -0.04 -0.03 -0.12 -0.04 2.10 1.87 2k53A19 ASP 16 H 0.26 0.54 -0.00 -0.55 8.40 8.65 2k53A19 ASP 16 HA 0.14 0.10 0.51 -0.75 4.63 4.62 2k53A19 ASP 16 HB2 0.35 0.16 -0.19 -0.04 2.71 3.00 2k53A19 ASP 16 HB3 0.23 -0.06 0.02 -0.04 2.70 2.85 2k53A19 ARG 17 H 0.08 0.22 0.14 -0.55 8.46 8.35 2k53A19 ARG 17 HA 0.06 0.11 0.52 -0.75 4.34 4.28 2k53A19 ARG 17 HB2 0.04 0.00 0.12 -0.04 1.90 2.02 2k53A19 ARG 17 HB3 0.03 -0.02 0.13 -0.04 1.80 1.89 2k53A19 ARG 17 HG2 0.05 0.11 0.06 -0.04 1.67 1.85 2k53A19 ARG 17 HG3 0.03 -0.01 0.04 -0.04 1.67 1.69 2k53A19 ARG 17 HD2 0.03 -0.07 0.03 -0.04 3.22 3.18 2k53A19 ARG 17 HD3 0.05 -0.01 0.02 -0.04 3.22 3.25 2k53A19 GLY 18 H 0.06 0.11 -0.29 -0.55 8.43 7.77 2k53A19 GLY 18 HA2 -0.04 0.11 0.47 -0.51 4.01 4.03 2k53A19 GLY 18 HA3 0.04 0.07 0.27 -0.51 4.01 3.88 2k53A19 THR 19 H -0.09 0.33 -0.64 -0.55 8.28 7.32 2k53A19 THR 19 HA -0.67 0.11 0.62 -0.75 4.39 3.70 2k53A19 THR 19 HB -0.35 -0.09 0.03 -0.04 4.32 3.87 2k53A19 THR 19 HG23 -0.27 0.01 -0.02 -0.04 1.22 0.90 2k53A19 ALA 20 H -0.02 0.43 -0.19 -0.55 8.40 8.07 2k53A19 ALA 20 HA 0.31 -0.00 0.34 -0.75 4.34 4.23 2k53A19 ALA 20 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 2k53A19 PRO 21 HA -0.02 0.06 0.37 -0.51 4.44 4.33 2k53A19 PRO 21 HB2 -0.08 0.05 -0.06 -0.04 2.28 2.15 2k53A19 PRO 21 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 2k53A19 PRO 21 HG2 -0.18 0.21 -0.02 -0.04 2.03 1.99 2k53A19 PRO 21 HG3 -0.08 0.03 0.03 -0.04 2.03 1.97 2k53A19 PRO 21 HD2 -0.11 -0.01 -0.39 -0.04 3.68 3.13 2k53A19 PRO 21 HD3 -0.04 0.12 0.06 -0.04 3.65 3.76 2k53A19 ILE 22 H -0.22 0.24 -0.64 -0.55 8.25 7.08 2k53A19 ILE 22 HA -0.17 0.07 0.48 -0.75 4.18 3.81 2k53A19 ILE 22 HB -0.54 0.19 0.12 -0.04 1.89 1.63 2k53A19 ILE 22 HG12 -0.29 -0.01 -0.03 -0.04 1.49 1.11 2k53A19 ILE 22 HG13 -0.47 0.07 0.05 -0.04 1.21 0.81 2k53A19 ILE 22 HG23 -0.28 -0.02 -0.16 -0.04 0.93 0.42 2k53A19 ILE 22 HD13 -0.71 -0.00 -0.03 -0.04 0.88 0.09 2k53A19 PHE 23 H -0.22 0.52 0.00 -0.55 8.34 8.08 2k53A19 PHE 23 HA -0.06 0.00 0.47 -0.75 4.62 4.28 2k53A19 PHE 23 HB2 -0.05 0.16 0.15 -0.04 3.15 3.37 2k53A19 PHE 23 HB3 -0.04 -0.05 -0.03 -0.04 3.06 2.89 2k53A19 PHE 23 HD2 -0.04 -0.02 -0.09 -0.04 7.28 7.09 2k53A19 PHE 23 HE2 0.00 -0.04 -0.10 -0.04 7.38 7.20 2k53A19 PHE 23 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 2k53A19 ILE 24 H 0.08 0.55 -0.14 -0.55 8.25 8.19 2k53A19 ILE 24 HA 0.03 0.28 0.46 -0.75 4.18 4.19 2k53A19 ILE 24 HB 0.00 0.08 0.09 -0.04 1.89 2.03 2k53A19 ILE 24 HG12 0.04 0.05 -0.02 -0.04 1.49 1.52 2k53A19 ILE 24 HG13 0.05 0.23 0.01 -0.04 1.21 1.46 2k53A19 ILE 24 HG23 0.03 0.01 -0.06 -0.04 0.93 0.87 2k53A19 ILE 24 HD13 0.01 -0.04 -0.09 -0.04 0.88 0.73 2k53A19 ASN 25 H -0.03 0.41 -0.34 -0.55 8.53 8.02 2k53A19 ASN 25 HA -0.02 0.00 0.37 -0.75 4.76 4.35 2k53A19 ASN 25 HB2 -0.06 0.09 0.18 -0.04 2.88 3.05 2k53A19 ASN 25 HB3 -0.07 0.17 0.19 -0.04 2.79 3.04 2k53A19 ASN 25 HD21 -0.07 -0.01 -0.01 -0.04 7.03 6.90 2k53A19 ASN 25 HD22 -0.04 -0.05 -0.02 -0.04 7.74 7.59 2k53A19 ASN 26 H -0.03 0.32 -0.52 -0.55 8.53 7.76 2k53A19 ASN 26 HA -0.03 0.12 0.73 -0.75 4.76 4.84 2k53A19 ASN 26 HB2 -0.01 0.08 0.11 -0.04 2.88 3.02 2k53A19 ASN 26 HB3 -0.02 -0.11 0.11 -0.04 2.79 2.74 2k53A19 ASN 26 HD21 -0.08 0.39 -0.00 -0.04 7.03 7.30 2k53A19 ASN 26 HD22 -0.06 -0.07 -0.08 -0.04 7.74 7.49 2k53A19 GLY 27 H -0.04 0.43 -0.32 -0.55 8.43 7.96 2k53A19 GLY 27 HA2 -0.06 0.03 0.24 -0.51 4.01 3.70 2k53A19 GLY 27 HA3 -0.28 0.14 0.78 -0.51 4.01 4.13 2k53A19 MET 28 H -0.06 0.43 0.03 -0.55 8.47 8.33 2k53A19 MET 28 HA -0.08 0.04 0.39 -0.75 4.52 4.11 2k53A19 MET 28 HB2 0.07 -0.10 -0.42 -0.04 2.15 1.66 2k53A19 MET 28 HB3 -0.02 -0.02 -0.14 -0.04 2.03 1.81 2k53A19 MET 28 HG2 0.04 0.10 -0.06 -0.04 2.63 2.66 2k53A19 MET 28 HG3 0.11 -0.09 -0.05 -0.04 2.56 2.48 2k53A19 MET 28 HE3 0.03 -0.04 -0.16 -0.04 2.10 1.89 2k53A19 HIS 29 H 0.08 0.18 0.14 -0.55 8.41 8.27 2k53A19 HIS 29 HA 0.01 0.12 0.83 -0.75 4.63 4.83 2k53A19 HIS 29 HB2 0.04 0.11 -0.13 -0.04 3.26 3.24 2k53A19 HIS 29 HB3 0.05 -0.02 0.03 -0.04 3.20 3.22 2k53A19 HIS 29 HD2 0.01 0.00 0.05 -0.04 6.97 6.99 2k53A19 HIS 29 HE1 0.01 -0.07 0.02 -0.04 7.75 7.66 2k53A19 CYS 30 H -0.45 0.13 0.09 -0.55 8.50 7.71 2k53A19 CYS 30 HA -0.17 0.03 0.41 -0.75 4.58 4.09 2k53A19 CYS 30 HB2 -0.33 0.00 0.07 -0.04 2.97 2.67 2k53A19 CYS 30 HB3 -0.16 0.02 -0.04 -0.04 2.97 2.75 2k53A19 LEU 31 H -0.10 0.19 0.16 -0.55 8.37 8.07 2k53A19 LEU 31 HA -0.04 0.15 0.85 -0.75 4.35 4.55 2k53A19 LEU 31 HB2 0.00 0.16 -0.14 -0.04 1.64 1.62 2k53A19 LEU 31 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.61 2k53A19 LEU 31 HG 0.03 0.03 -0.00 -0.04 1.64 1.66 2k53A19 LEU 31 HD13 0.00 -0.03 -0.00 -0.04 0.93 0.86 2k53A19 LEU 31 HD23 0.06 0.01 0.07 -0.04 0.89 0.99 2k53A19 GLY 32 H -0.01 0.16 0.12 -0.55 8.43 8.15 2k53A19 GLY 32 HA2 -0.02 0.07 0.27 -0.51 4.01 3.83 2k53A19 GLY 32 HA3 -0.01 0.03 0.31 -0.51 4.01 3.83 2k53A19 CYS 33 H -0.01 0.02 -0.08 -0.55 8.50 7.88 2k53A19 CYS 33 HA -0.01 0.13 0.50 -0.75 4.58 4.45 2k53A19 CYS 33 HB2 -0.01 -0.03 0.07 -0.04 2.97 2.96 2k53A19 CYS 33 HB3 -0.01 -0.03 0.05 -0.04 2.97 2.95 2k53A19 PRO 34 HA -0.02 0.13 0.34 -0.51 4.44 4.38 2k53A19 PRO 34 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 2k53A19 PRO 34 HB3 -0.01 0.09 0.14 -0.04 2.02 2.19 2k53A19 PRO 34 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 2k53A19 PRO 34 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 2k53A19 PRO 34 HD2 -0.01 0.04 0.26 -0.04 3.68 3.93 2k53A19 PRO 34 HD3 -0.01 0.25 0.26 -0.04 3.65 4.11 2k53A19 SER 35 H -0.01 0.12 -0.44 -0.55 8.46 7.57 2k53A19 SER 35 HA -0.02 0.03 0.33 -0.75 4.49 4.08 2k53A19 SER 35 HB2 -0.01 0.03 -0.02 -0.04 3.95 3.91 2k53A19 SER 35 HB3 -0.01 0.02 0.04 -0.04 3.93 3.95 2k53A19 SER 36 H -0.02 0.44 -0.30 -0.55 8.46 8.03 2k53A19 SER 36 HA -0.04 0.04 0.35 -0.75 4.49 4.08 2k53A19 SER 36 HB2 -0.06 -0.00 0.04 -0.04 3.95 3.89 2k53A19 SER 36 HB3 -0.03 -0.03 0.11 -0.04 3.93 3.94 2k53A19 MET 37 H -0.05 0.29 -0.18 -0.55 8.47 7.99 2k53A19 MET 37 HA -0.10 0.07 0.70 -0.75 4.52 4.43 2k53A19 MET 37 HB2 -0.04 0.11 0.11 -0.04 2.15 2.28 2k53A19 MET 37 HB3 -0.05 -0.08 0.06 -0.04 2.03 1.92 2k53A19 MET 37 HG2 -0.06 -0.04 -0.07 -0.04 2.63 2.41 2k53A19 MET 37 HG3 -0.04 0.04 0.00 -0.04 2.56 2.51 2k53A19 MET 37 HE3 -0.15 -0.01 -0.13 -0.04 2.10 1.77 2k53A19 GLY 38 H -0.04 0.41 -0.03 -0.55 8.43 8.23 2k53A19 GLY 38 HA2 -0.03 0.02 0.33 -0.51 4.01 3.82 2k53A19 GLY 38 HA3 -0.02 -0.02 0.25 -0.51 4.01 3.71 2k53A19 GLU 39 H -0.04 0.47 -0.13 -0.55 8.60 8.36 2k53A19 GLU 39 HA -0.01 0.12 0.68 -0.75 4.29 4.33 2k53A19 GLU 39 HB2 -0.02 0.11 0.04 -0.04 2.09 2.17 2k53A19 GLU 39 HB3 -0.01 -0.14 0.12 -0.04 1.99 1.92 2k53A19 GLU 39 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.24 2k53A19 GLU 39 HG3 -0.02 0.11 0.10 -0.04 2.34 2.49 2k53A19 SER 40 H -0.01 0.07 0.16 -0.55 8.46 8.14 2k53A19 SER 40 HA -0.00 0.15 0.30 -0.75 4.49 4.18 2k53A19 SER 40 HB2 0.02 0.15 0.05 -0.04 3.95 4.12 2k53A19 SER 40 HB3 0.01 0.11 0.10 -0.04 3.93 4.11 2k53A19 ILE 41 H 0.03 0.69 0.17 -0.55 8.25 8.59 2k53A19 ILE 41 HA 0.03 0.07 0.42 -0.75 4.18 3.95 2k53A19 ILE 41 HB 0.08 -0.01 0.27 -0.04 1.89 2.19 2k53A19 ILE 41 HG12 0.34 -0.03 -0.01 -0.04 1.49 1.75 2k53A19 ILE 41 HG13 0.09 0.14 0.04 -0.04 1.21 1.44 2k53A19 ILE 41 HG23 0.16 -0.02 -0.11 -0.04 0.93 0.92 2k53A19 ILE 41 HD13 0.16 -0.00 -0.02 -0.04 0.88 0.98 2k53A19 GLU 42 H 0.04 0.62 0.07 -0.55 8.60 8.78 2k53A19 GLU 42 HA 0.04 0.02 0.37 -0.75 4.29 3.96 2k53A19 GLU 42 HB2 0.02 0.03 0.01 -0.04 2.09 2.12 2k53A19 GLU 42 HB3 0.03 -0.08 0.06 -0.04 1.99 1.96 2k53A19 GLU 42 HG2 0.02 0.22 -0.06 -0.04 2.34 2.48 2k53A19 GLU 42 HG3 0.02 0.03 -0.11 -0.04 2.34 2.24 2k53A19 ASP 43 H 0.02 0.09 -0.33 -0.55 8.40 7.63 2k53A19 ASP 43 HA 0.02 0.08 0.37 -0.75 4.63 4.34 2k53A19 ASP 43 HB2 0.01 -0.05 0.11 -0.04 2.71 2.74 2k53A19 ASP 43 HB3 0.00 0.06 0.08 -0.04 2.70 2.80 2k53A19 ALA 44 H 0.01 0.55 -0.12 -0.55 8.40 8.30 2k53A19 ALA 44 HA 0.02 0.02 0.40 -0.75 4.34 4.02 2k53A19 ALA 44 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 2k53A19 CYS 45 H 0.03 0.55 -0.19 -0.55 8.50 8.35 2k53A19 CYS 45 HA 0.05 0.04 0.41 -0.75 4.58 4.32 2k53A19 CYS 45 HB2 0.04 0.05 0.18 -0.04 2.97 3.20 2k53A19 CYS 45 HB3 0.04 0.09 -0.05 -0.04 2.97 3.01 2k53A19 ALA 46 H 0.04 0.56 -0.13 -0.55 8.40 8.32 2k53A19 ALA 46 HA 0.04 0.01 0.43 -0.75 4.34 4.06 2k53A19 ALA 46 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 2k53A19 VAL 47 H 0.04 0.34 -0.31 -0.55 8.24 7.76 2k53A19 VAL 47 HA 0.02 0.03 0.46 -0.75 4.13 3.89 2k53A19 VAL 47 HB 0.05 0.15 0.16 -0.04 2.12 2.45 2k53A19 VAL 47 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.88 2k53A19 VAL 47 HG23 0.02 0.06 0.04 -0.04 0.95 1.03 2k53A19 HIS 48 H 0.13 0.38 -0.09 -0.55 8.41 8.29 2k53A19 HIS 48 HA 0.01 0.09 0.58 -0.75 4.63 4.56 2k53A19 HIS 48 HB2 0.02 -0.04 0.05 -0.04 3.26 3.25 2k53A19 HIS 48 HB3 0.02 -0.03 0.02 -0.04 3.20 3.17 2k53A19 HIS 48 HD2 0.03 -0.09 0.02 -0.04 6.97 6.88 2k53A19 HIS 48 HE1 0.01 -0.04 0.03 -0.04 7.75 7.70 2k53A19 GLY 49 H 0.09 0.25 -0.31 -0.55 8.43 7.92 2k53A19 GLY 49 HA2 0.05 -0.01 0.29 -0.51 4.01 3.83 2k53A19 GLY 49 HA3 0.05 0.06 0.55 -0.51 4.01 4.16 2k53A19 ILE 50 H 0.10 0.55 0.10 -0.55 8.25 8.45 2k53A19 ILE 50 HA 0.07 0.19 0.67 -0.75 4.18 4.35 2k53A19 ILE 50 HB 0.03 -0.17 -0.04 -0.04 1.89 1.67 2k53A19 ILE 50 HG12 0.01 0.16 -0.12 -0.04 1.49 1.50 2k53A19 ILE 50 HG13 0.10 -0.06 -0.16 -0.04 1.21 1.05 2k53A19 ILE 50 HG23 0.00 0.01 -0.03 -0.04 0.93 0.87 2k53A19 ILE 50 HD13 -0.29 0.02 -0.23 -0.04 0.88 0.35 2k53A19 ASP 51 H 0.03 0.25 0.13 -0.55 8.40 8.25 2k53A19 ASP 51 HA 0.02 0.11 0.74 -0.75 4.63 4.75 2k53A19 ASP 51 HB2 0.02 0.15 0.14 -0.04 2.71 2.98 2k53A19 ASP 51 HB3 0.01 -0.01 0.23 -0.04 2.70 2.89 2k53A19 ALA 52 H 0.03 0.33 0.16 -0.55 8.40 8.38 2k53A19 ALA 52 HA 0.04 0.12 0.32 -0.75 4.34 4.06 2k53A19 ALA 52 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 2k53A19 ASP 53 H 0.02 0.13 -0.11 -0.55 8.40 7.89 2k53A19 ASP 53 HA 0.02 0.06 0.37 -0.75 4.63 4.33 2k53A19 ASP 53 HB2 0.02 0.02 0.10 -0.04 2.71 2.80 2k53A19 ASP 53 HB3 0.01 -0.01 0.06 -0.04 2.70 2.73 2k53A19 LYS 54 H 0.01 0.10 -0.30 -0.55 8.42 7.68 2k53A19 LYS 54 HA 0.00 0.08 0.42 -0.75 4.32 4.08 2k53A19 LYS 54 HB2 0.00 0.12 0.12 -0.04 1.87 2.07 2k53A19 LYS 54 HB3 -0.00 0.06 -0.00 -0.04 1.79 1.80 2k53A19 LYS 54 HG2 0.00 0.03 0.01 -0.04 1.46 1.47 2k53A19 LYS 54 HG3 0.01 -0.11 0.02 -0.04 1.46 1.35 2k53A19 LYS 54 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2k53A19 LYS 54 HD3 0.01 -0.00 0.06 -0.04 1.68 1.70 2k53A19 LYS 54 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 2k53A19 LYS 54 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 2k53A19 LEU 55 H 0.01 0.37 -0.14 -0.55 8.37 8.06 2k53A19 LEU 55 HA -0.04 0.09 0.34 -0.75 4.35 3.98 2k53A19 LEU 55 HB2 0.01 0.09 0.07 -0.04 1.64 1.76 2k53A19 LEU 55 HB3 0.03 -0.02 0.14 -0.04 1.64 1.75 2k53A19 LEU 55 HG 0.03 -0.04 -0.28 -0.04 1.64 1.30 2k53A19 LEU 55 HD13 -0.18 -0.00 -0.08 -0.04 0.93 0.62 2k53A19 LEU 55 HD23 0.22 0.00 -0.06 -0.04 0.89 1.01 2k53A19 VAL 56 H 0.02 0.69 -0.10 -0.55 8.24 8.30 2k53A19 VAL 56 HA 0.03 0.01 0.33 -0.75 4.13 3.76 2k53A19 VAL 56 HB 0.03 0.09 0.05 -0.04 2.12 2.26 2k53A19 VAL 56 HG13 0.05 -0.05 -0.28 -0.04 0.97 0.65 2k53A19 VAL 56 HG23 0.06 0.02 -0.07 -0.04 0.95 0.91 2k53A19 LYS 57 H 0.01 0.43 -0.29 -0.55 8.42 8.03 2k53A19 LYS 57 HA 0.03 -0.00 0.51 -0.75 4.32 4.10 2k53A19 LYS 57 HB2 0.01 0.13 0.21 -0.04 1.87 2.18 2k53A19 LYS 57 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 2k53A19 LYS 57 HG2 0.02 -0.05 0.05 -0.04 1.46 1.44 2k53A19 LYS 57 HG3 0.02 0.10 0.11 -0.04 1.46 1.65 2k53A19 LYS 57 HD2 0.01 -0.02 -0.12 -0.04 1.69 1.52 2k53A19 LYS 57 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2k53A19 LYS 57 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 2k53A19 LYS 57 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 2k53A19 GLU 58 H -0.02 0.64 -0.10 -0.55 8.60 8.58 2k53A19 GLU 58 HA -0.01 0.01 0.48 -0.75 4.29 4.01 2k53A19 GLU 58 HB2 -0.08 0.13 0.15 -0.04 2.09 2.25 2k53A19 GLU 58 HB3 -0.08 -0.04 0.01 -0.04 1.99 1.83 2k53A19 GLU 58 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.25 2k53A19 GLU 58 HG3 -0.03 0.17 0.03 -0.04 2.34 2.47 2k53A19 LEU 59 H -0.05 0.57 -0.16 -0.55 8.37 8.18 2k53A19 LEU 59 HA -0.13 0.02 0.47 -0.75 4.35 3.96 2k53A19 LEU 59 HB2 0.06 0.14 0.19 -0.04 1.64 1.99 2k53A19 LEU 59 HB3 0.16 -0.05 0.02 -0.04 1.64 1.73 2k53A19 LEU 59 HG -0.22 0.30 0.00 -0.04 1.64 1.69 2k53A19 LEU 59 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.76 2k53A19 LEU 59 HD23 -0.71 -0.02 -0.03 -0.04 0.89 0.10 2k53A19 ASN 60 H 0.09 0.71 -0.01 -0.55 8.53 8.77 2k53A19 ASN 60 HA 0.26 -0.03 0.48 -0.75 4.76 4.72 2k53A19 ASN 60 HB2 0.06 0.11 0.27 -0.04 2.88 3.28 2k53A19 ASN 60 HB3 0.07 -0.02 0.04 -0.04 2.79 2.84 2k53A19 ASN 60 HD21 0.06 0.36 -0.06 -0.04 7.03 7.35 2k53A19 ASN 60 HD22 0.05 0.35 0.07 -0.04 7.74 8.16 2k53A19 GLU 61 H 0.06 0.75 0.00 -0.55 8.60 8.86 2k53A19 GLU 61 HA 0.04 -0.01 0.35 -0.75 4.29 3.91 2k53A19 GLU 61 HB2 0.03 0.09 0.14 -0.04 2.09 2.31 2k53A19 GLU 61 HB3 0.02 -0.03 0.03 -0.04 1.99 1.96 2k53A19 GLU 61 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 2k53A19 GLU 61 HG3 0.03 0.17 0.12 -0.04 2.34 2.61 2k53A19 TYR 62 H 0.09 0.54 -0.35 -0.55 8.29 8.02 2k53A19 TYR 62 HA -0.10 -0.00 0.48 -0.75 4.56 4.19 2k53A19 TYR 62 HB2 -0.19 0.03 0.13 -0.04 3.06 3.00 2k53A19 TYR 62 HB3 -0.33 0.20 0.24 -0.04 2.98 3.06 2k53A19 TYR 62 HD2 -0.65 0.03 -0.04 -0.04 7.15 6.45 2k53A19 TYR 62 HE2 -0.27 -0.03 -0.10 -0.04 6.85 6.41 2k53A19 PHE 63 H 0.06 0.60 0.02 -0.55 8.34 8.47 2k53A19 PHE 63 HA -0.19 0.00 0.52 -0.75 4.62 4.20 2k53A19 PHE 63 HB2 0.01 0.12 0.22 -0.04 3.15 3.46 2k53A19 PHE 63 HB3 -0.02 -0.02 0.06 -0.04 3.06 3.04 2k53A19 PHE 63 HD2 0.04 0.03 -0.04 -0.04 7.28 7.26 2k53A19 PHE 63 HE2 0.08 -0.04 -0.10 -0.04 7.38 7.28 2k53A19 PHE 63 HZ 0.10 0.08 0.05 -0.04 7.32 7.51 2k53A19 GLU 64 H 0.09 0.62 -0.16 -0.55 8.60 8.60 2k53A19 GLU 64 HA 0.03 0.02 0.51 -0.75 4.29 4.10 2k53A19 GLU 64 HB2 0.02 0.11 0.10 -0.04 2.09 2.28 2k53A19 GLU 64 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 2k53A19 GLU 64 HG2 0.05 -0.04 -0.03 -0.04 2.34 2.28 2k53A19 GLU 64 HG3 0.07 0.32 -0.14 -0.04 2.34 2.55 2k53A19 LYS 65 H -0.07 0.53 -0.19 -0.55 8.42 8.14 2k53A19 LYS 65 HA -0.05 0.03 0.62 -0.75 4.32 4.17 2k53A19 LYS 65 HB2 -0.23 0.22 0.22 -0.04 1.87 2.04 2k53A19 LYS 65 HB3 -0.10 -0.08 0.07 -0.04 1.79 1.65 2k53A19 LYS 65 HG2 -0.04 0.44 0.13 -0.04 1.46 1.95 2k53A19 LYS 65 HG3 -0.02 -0.08 0.03 -0.04 1.46 1.35 2k53A19 LYS 65 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 2k53A19 LYS 65 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2k53A19 LYS 65 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 2k53A19 LYS 65 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 2k53A19 LYS 66 H -0.21 0.45 -0.16 -0.55 8.42 7.94 2k53A19 LYS 66 HA -0.12 -0.02 0.56 -0.75 4.32 3.98 2k53A19 LYS 66 HB2 -0.05 0.27 0.24 -0.04 1.87 2.29 2k53A19 LYS 66 HB3 -0.06 -0.06 0.06 -0.04 1.79 1.70 2k53A19 LYS 66 HG2 -0.30 -0.06 0.05 -0.04 1.46 1.11 2k53A19 LYS 66 HG3 -0.61 0.22 0.11 -0.04 1.46 1.13 2k53A19 LYS 66 HD2 -0.33 -0.07 -0.03 -0.04 1.69 1.21 2k53A19 LYS 66 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 2k53A19 LYS 66 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2k53A19 LYS 66 HE3 -0.04 -0.04 0.02 -0.04 2.99 2.89 2k53A19 GLU 67 H -0.02 0.58 -0.04 -0.55 8.60 8.58 2k53A19 GLU 67 HA -0.01 -0.01 0.36 -0.75 4.29 3.88 2k53A19 GLU 67 HB2 -0.00 0.16 0.15 -0.04 2.09 2.35 2k53A19 GLU 67 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 2k53A19 GLU 67 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 2k53A19 GLU 67 HG3 0.03 0.28 0.05 -0.04 2.34 2.67 2k53A19 VAL 68 H -0.03 0.22 -0.71 -0.55 8.24 7.17 2k53A19 VAL 68 HA -0.01 0.04 0.59 -0.75 4.13 3.99 2k53A19 VAL 68 HB -0.03 0.19 0.21 -0.04 2.12 2.45 2k53A19 VAL 68 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.80 2k53A19 VAL 68 HG23 -0.02 0.07 0.06 -0.04 0.95 1.02 2k53A19 LEU 69 H -0.04 0.40 0.04 -0.55 8.37 8.22 2k53A19 LEU 69 HA -0.02 0.03 0.43 -0.75 4.35 4.03 2k53A19 LEU 69 HB2 -0.05 -0.06 0.22 -0.04 1.64 1.71 2k53A19 LEU 69 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.55 2k53A19 LEU 69 HG -0.05 0.20 0.12 -0.04 1.64 1.87 2k53A19 LEU 69 HD13 -0.06 -0.03 -0.03 -0.04 0.93 0.77 2k53A19 LEU 69 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 2k53A19 GLU 70 H -0.03 0.48 0.09 -0.55 8.60 8.59 2k53A19 GLU 70 HA -0.01 -0.02 0.10 -0.75 4.29 3.61 2k53A19 GLU 70 HB2 -0.01 0.09 -0.00 -0.04 2.09 2.13 2k53A19 GLU 70 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.94 2k53A19 GLU 70 HG2 -0.02 -0.06 0.04 -0.04 2.34 2.26 2k53A19 GLU 70 HG3 -0.03 0.08 0.13 -0.04 2.34 2.47