============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 8 1.000 5.185 10.100 -6.084 -99.200 -91.000 TYR 9 0.840 -0.337 10.895 0.424 -99.200 -91.000 TYR 19 0.840 -5.519 -10.210 -0.811 -99.200 -91.000 PHE 22 1.000 -5.666 -5.585 3.049 -99.200 -91.000 PHE 68 1.000 -1.698 2.393 -0.684 -99.200 -91.000 TYR 70 0.840 9.668 -0.194 -3.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k52A16 MET 1 HA -0.01 -0.09 0.21 -0.75 4.52 3.87 2k52A16 MET 1 HB2 -0.02 -0.02 0.04 -0.04 2.15 2.11 2k52A16 MET 1 HB3 -0.10 -0.06 -0.00 -0.04 2.03 1.83 2k52A16 MET 1 HG2 -0.29 0.12 -0.36 -0.04 2.63 2.06 2k52A16 MET 1 HG3 0.02 -0.03 -0.01 -0.04 2.56 2.50 2k52A16 MET 1 HE3 -0.28 0.00 -0.16 -0.04 2.10 1.62 2k52A16 ASP 2 H -0.01 0.07 0.07 -0.55 8.40 7.98 2k52A16 ASP 2 HA -0.04 0.15 0.67 -0.75 4.63 4.65 2k52A16 ASP 2 HB2 0.00 0.02 0.02 -0.04 2.71 2.71 2k52A16 ASP 2 HB3 0.02 -0.02 0.03 -0.04 2.70 2.69 2k52A16 VAL 3 H -0.02 0.19 0.10 -0.55 8.24 7.96 2k52A16 VAL 3 HA 0.11 0.16 0.84 -0.75 4.13 4.49 2k52A16 VAL 3 HB 0.01 -0.02 -0.02 -0.04 2.12 2.05 2k52A16 VAL 3 HG13 0.21 -0.01 -0.24 -0.04 0.97 0.89 2k52A16 VAL 3 HG23 -0.40 0.02 -0.32 -0.04 0.95 0.22 2k52A16 GLU 4 H 0.20 0.18 0.08 -0.55 8.60 8.51 2k52A16 GLU 4 HA 0.05 0.22 0.85 -0.75 4.29 4.66 2k52A16 GLU 4 HB2 0.05 -0.03 -0.05 -0.04 2.09 2.02 2k52A16 GLU 4 HB3 0.03 0.09 -0.03 -0.04 1.99 2.04 2k52A16 GLU 4 HG2 0.03 0.05 -0.09 -0.04 2.34 2.29 2k52A16 GLU 4 HG3 0.06 -0.10 -0.41 -0.04 2.34 1.86 2k52A16 PRO 5 HA 0.02 0.04 0.17 -0.51 4.44 4.16 2k52A16 PRO 5 HB2 -0.00 0.00 0.23 -0.04 2.28 2.47 2k52A16 PRO 5 HB3 0.00 0.24 0.21 -0.04 2.02 2.44 2k52A16 PRO 5 HG2 0.01 0.05 0.16 -0.04 2.03 2.20 2k52A16 PRO 5 HG3 0.01 -0.14 0.12 -0.04 2.03 1.98 2k52A16 PRO 5 HD2 0.02 0.11 0.18 -0.04 3.68 3.95 2k52A16 PRO 5 HD3 0.03 0.15 0.21 -0.04 3.65 4.00 2k52A16 GLY 6 H -0.03 0.42 0.44 -0.55 8.43 8.72 2k52A16 GLY 6 HA2 -0.14 0.00 0.34 -0.51 4.01 3.69 2k52A16 GLY 6 HA3 -0.09 0.13 0.90 -0.51 4.01 4.44 2k52A16 LYS 7 H -0.08 0.30 0.27 -0.55 8.42 8.36 2k52A16 LYS 7 HA -0.31 0.16 0.81 -0.75 4.32 4.23 2k52A16 LYS 7 HB2 0.10 -0.04 0.12 -0.04 1.87 2.00 2k52A16 LYS 7 HB3 -0.30 0.05 0.08 -0.04 1.79 1.58 2k52A16 LYS 7 HG2 0.01 0.10 -0.17 -0.04 1.46 1.37 2k52A16 LYS 7 HG3 0.09 -0.07 -0.00 -0.04 1.46 1.43 2k52A16 LYS 7 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.59 2k52A16 LYS 7 HD3 -0.08 0.10 -0.27 -0.04 1.68 1.38 2k52A16 LYS 7 HE2 -0.00 0.03 -0.20 -0.04 2.99 2.78 2k52A16 LYS 7 HE3 0.02 -0.03 -0.09 -0.04 2.99 2.85 2k52A16 PHE 8 H -0.26 0.15 0.19 -0.55 8.34 7.86 2k52A16 PHE 8 HA -0.17 0.18 0.86 -0.75 4.62 4.74 2k52A16 PHE 8 HB2 -0.21 -0.02 0.12 -0.04 3.15 3.00 2k52A16 PHE 8 HB3 -0.16 0.01 -0.06 -0.04 3.06 2.82 2k52A16 PHE 8 HD2 -0.11 -0.00 -0.06 -0.04 7.28 7.07 2k52A16 PHE 8 HE2 -0.06 -0.00 -0.05 -0.04 7.38 7.22 2k52A16 PHE 8 HZ -0.04 0.00 -0.05 -0.04 7.32 7.19 2k52A16 TYR 9 H 0.02 0.76 0.37 -0.55 8.29 8.89 2k52A16 TYR 9 HA 0.01 0.11 0.76 -0.75 4.56 4.68 2k52A16 TYR 9 HB2 -0.11 -0.04 -0.07 -0.04 3.06 2.81 2k52A16 TYR 9 HB3 -0.05 0.07 -0.05 -0.04 2.98 2.90 2k52A16 TYR 9 HD2 -0.00 -0.03 -0.09 -0.04 7.15 6.99 2k52A16 TYR 9 HE2 0.01 -0.11 0.00 -0.04 6.85 6.71 2k52A16 LYS 10 H 0.12 0.19 0.14 -0.55 8.42 8.31 2k52A16 LYS 10 HA -0.01 0.14 0.91 -0.75 4.32 4.61 2k52A16 LYS 10 HB2 0.01 -0.05 0.02 -0.04 1.87 1.81 2k52A16 LYS 10 HB3 0.03 0.01 0.16 -0.04 1.79 1.95 2k52A16 LYS 10 HG2 0.01 0.05 -0.33 -0.04 1.46 1.15 2k52A16 LYS 10 HG3 -0.00 -0.02 -0.29 -0.04 1.46 1.10 2k52A16 LYS 10 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2k52A16 LYS 10 HD3 0.00 0.01 -0.10 -0.04 1.68 1.55 2k52A16 LYS 10 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.87 2k52A16 LYS 10 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2k52A16 GLY 11 H -0.04 0.65 0.31 -0.55 8.43 8.81 2k52A16 GLY 11 HA2 -0.01 0.31 0.99 -0.51 4.01 4.79 2k52A16 GLY 11 HA3 -0.05 -0.07 0.08 -0.51 4.01 3.45 2k52A16 VAL 12 H 0.02 0.58 0.26 -0.55 8.24 8.54 2k52A16 VAL 12 HA 0.02 0.31 1.05 -0.75 4.13 4.75 2k52A16 VAL 12 HB 0.02 -0.00 -0.08 -0.04 2.12 2.02 2k52A16 VAL 12 HG13 0.03 0.02 -0.01 -0.04 0.97 0.96 2k52A16 VAL 12 HG23 0.02 0.05 -0.21 -0.04 0.95 0.77 2k52A16 VAL 13 H 0.03 0.66 0.27 -0.55 8.24 8.65 2k52A16 VAL 13 HA 0.07 0.09 0.56 -0.75 4.13 4.10 2k52A16 VAL 13 HB 0.03 -0.05 0.24 -0.04 2.12 2.30 2k52A16 VAL 13 HG13 0.04 -0.02 -0.31 -0.04 0.97 0.64 2k52A16 VAL 13 HG23 0.04 0.04 -0.03 -0.04 0.95 0.96 2k52A16 THR 14 H 0.10 0.66 0.41 -0.55 8.28 8.90 2k52A16 THR 14 HA 0.04 0.13 0.71 -0.75 4.39 4.51 2k52A16 THR 14 HB 0.04 -0.01 0.01 -0.04 4.32 4.32 2k52A16 THR 14 HG23 0.07 0.01 -0.03 -0.04 1.22 1.23 2k52A16 ARG 15 H 0.11 0.21 0.27 -0.55 8.46 8.49 2k52A16 ARG 15 HA 0.04 0.14 0.58 -0.75 4.34 4.35 2k52A16 ARG 15 HB2 0.04 0.03 0.08 -0.04 1.90 2.01 2k52A16 ARG 15 HB3 0.04 0.11 -0.17 -0.04 1.80 1.73 2k52A16 ARG 15 HG2 0.15 -0.08 -0.00 -0.04 1.67 1.70 2k52A16 ARG 15 HG3 0.14 -0.02 -0.31 -0.04 1.67 1.44 2k52A16 ARG 15 HD2 0.03 0.05 -0.06 -0.04 3.22 3.19 2k52A16 ARG 15 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.12 2k52A16 ILE 16 H 0.02 0.19 0.13 -0.55 8.25 8.04 2k52A16 ILE 16 HA -0.03 0.10 0.87 -0.75 4.18 4.37 2k52A16 ILE 16 HB -0.01 -0.02 0.15 -0.04 1.89 1.97 2k52A16 ILE 16 HG12 0.00 -0.14 -0.12 -0.04 1.49 1.19 2k52A16 ILE 16 HG13 -0.01 0.17 -0.04 -0.04 1.21 1.30 2k52A16 ILE 16 HG23 -0.04 0.02 -0.10 -0.04 0.93 0.78 2k52A16 ILE 16 HD13 -0.01 -0.01 -0.25 -0.04 0.88 0.58 2k52A16 GLU 17 H -0.15 0.57 0.47 -0.55 8.60 8.95 2k52A16 GLU 17 HA -0.11 0.18 0.82 -0.75 4.29 4.42 2k52A16 GLU 17 HB2 -0.71 0.09 -0.05 -0.04 2.09 1.37 2k52A16 GLU 17 HB3 -0.90 -0.16 0.12 -0.04 1.99 1.01 2k52A16 GLU 17 HG2 -0.02 -0.01 -0.20 -0.04 2.34 2.07 2k52A16 GLU 17 HG3 -0.24 -0.00 -0.12 -0.04 2.34 1.93 2k52A16 LYS 18 H -0.11 0.16 0.17 -0.55 8.42 8.09 2k52A16 LYS 18 HA -0.03 0.17 0.62 -0.75 4.32 4.33 2k52A16 LYS 18 HB2 0.14 -0.01 0.09 -0.04 1.87 2.04 2k52A16 LYS 18 HB3 0.06 0.04 0.11 -0.04 1.79 1.95 2k52A16 LYS 18 HG2 0.02 0.05 0.03 -0.04 1.46 1.51 2k52A16 LYS 18 HG3 0.03 -0.03 0.08 -0.04 1.46 1.50 2k52A16 LYS 18 HD2 0.04 0.01 0.03 -0.04 1.69 1.73 2k52A16 LYS 18 HD3 0.04 0.02 0.02 -0.04 1.68 1.72 2k52A16 LYS 18 HE2 0.09 -0.00 0.03 -0.04 2.99 3.07 2k52A16 LYS 18 HE3 0.12 -0.02 0.02 -0.04 2.99 3.07 2k52A16 TYR 19 H -0.47 0.02 -0.14 -0.55 8.29 7.14 2k52A16 TYR 19 HA -0.03 0.23 0.82 -0.75 4.56 4.82 2k52A16 TYR 19 HB2 -0.04 0.02 0.13 -0.04 3.06 3.12 2k52A16 TYR 19 HB3 -0.02 0.03 -0.01 -0.04 2.98 2.94 2k52A16 TYR 19 HD2 -0.06 -0.01 -0.10 -0.04 7.15 6.94 2k52A16 TYR 19 HE2 -0.07 0.02 -0.07 -0.04 6.85 6.70 2k52A16 GLY 20 H -0.26 0.22 -0.33 -0.55 8.43 7.52 2k52A16 GLY 20 HA2 -0.10 -0.01 0.35 -0.51 4.01 3.75 2k52A16 GLY 20 HA3 -0.16 0.22 0.78 -0.51 4.01 4.34 2k52A16 ALA 21 H -0.15 0.67 0.35 -0.55 8.40 8.72 2k52A16 ALA 21 HA -0.14 0.11 0.91 -0.75 4.34 4.47 2k52A16 ALA 21 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.36 2k52A16 PHE 22 H 0.12 0.29 0.26 -0.55 8.34 8.46 2k52A16 PHE 22 HA 0.06 0.27 0.95 -0.75 4.62 5.15 2k52A16 PHE 22 HB2 0.02 -0.10 0.22 -0.04 3.15 3.25 2k52A16 PHE 22 HB3 0.04 0.08 0.04 -0.04 3.06 3.18 2k52A16 PHE 22 HD2 0.00 0.07 -0.05 -0.04 7.28 7.27 2k52A16 PHE 22 HE2 0.07 -0.00 -0.10 -0.04 7.38 7.31 2k52A16 PHE 22 HZ 0.21 0.01 -0.08 -0.04 7.32 7.42 2k52A16 ILE 23 H 0.30 0.56 0.27 -0.55 8.25 8.83 2k52A16 ILE 23 HA 0.14 0.27 0.97 -0.75 4.18 4.80 2k52A16 ILE 23 HB 0.33 -0.06 -0.12 -0.04 1.89 2.00 2k52A16 ILE 23 HG12 0.09 0.02 -0.37 -0.04 1.49 1.19 2k52A16 ILE 23 HG13 0.15 0.01 -0.44 -0.04 1.21 0.89 2k52A16 ILE 23 HG23 -0.01 0.02 -0.48 -0.04 0.93 0.41 2k52A16 ILE 23 HD13 0.08 -0.00 -0.23 -0.04 0.88 0.69 2k52A16 ASN 24 H 0.09 0.61 0.26 -0.55 8.53 8.95 2k52A16 ASN 24 HA 0.11 0.21 1.08 -0.75 4.76 5.40 2k52A16 ASN 24 HB2 0.04 -0.03 0.15 -0.04 2.88 3.00 2k52A16 ASN 24 HB3 0.04 0.12 -0.04 -0.04 2.79 2.86 2k52A16 ASN 24 HD21 0.03 -0.01 -0.04 -0.04 7.03 6.97 2k52A16 ASN 24 HD22 0.03 -0.02 -0.05 -0.04 7.74 7.66 2k52A16 LEU 25 H 0.07 0.40 0.18 -0.55 8.37 8.47 2k52A16 LEU 25 HA -0.03 0.11 0.64 -0.75 4.35 4.31 2k52A16 LEU 25 HB2 -0.07 0.02 -0.06 -0.04 1.64 1.48 2k52A16 LEU 25 HB3 -0.15 0.00 -0.09 -0.04 1.64 1.36 2k52A16 LEU 25 HG 0.02 0.01 -0.21 -0.04 1.64 1.42 2k52A16 LEU 25 HD13 -0.05 -0.01 -0.20 -0.04 0.93 0.63 2k52A16 LEU 25 HD23 -0.28 -0.03 -0.35 -0.04 0.89 0.19 2k52A16 ASN 26 H 0.00 0.47 0.18 -0.55 8.53 8.63 2k52A16 ASN 26 HA -0.02 0.16 0.53 -0.75 4.76 4.68 2k52A16 ASN 26 HB2 -0.07 0.16 -0.19 -0.04 2.88 2.74 2k52A16 ASN 26 HB3 -0.04 -0.05 -0.04 -0.04 2.79 2.62 2k52A16 ASN 26 HD21 -0.04 0.13 -0.01 -0.04 7.03 7.07 2k52A16 ASN 26 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 2k52A16 GLU 27 H -0.01 0.20 0.12 -0.55 8.60 8.37 2k52A16 GLU 27 HA 0.00 0.08 0.36 -0.75 4.29 3.98 2k52A16 GLU 27 HB2 -0.00 0.02 0.14 -0.04 2.09 2.21 2k52A16 GLU 27 HB3 -0.00 -0.02 0.12 -0.04 1.99 2.04 2k52A16 GLU 27 HG2 -0.00 0.03 -0.22 -0.04 2.34 2.11 2k52A16 GLU 27 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 2k52A16 GLN 28 H -0.01 0.08 -0.22 -0.55 8.47 7.77 2k52A16 GLN 28 HA -0.00 0.16 0.60 -0.75 4.36 4.37 2k52A16 GLN 28 HB2 -0.01 0.04 0.01 -0.04 2.15 2.15 2k52A16 GLN 28 HB3 -0.00 0.01 0.12 -0.04 2.02 2.11 2k52A16 GLN 28 HG2 -0.01 -0.09 -0.07 -0.04 2.40 2.20 2k52A16 GLN 28 HG3 -0.01 0.02 -0.01 -0.04 2.39 2.36 2k52A16 GLN 28 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 2k52A16 GLN 28 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65 2k52A16 VAL 29 H 0.00 0.40 -0.53 -0.55 8.24 7.56 2k52A16 VAL 29 HA 0.02 0.19 0.93 -0.75 4.13 4.51 2k52A16 VAL 29 HB -0.03 -0.15 0.08 -0.04 2.12 1.98 2k52A16 VAL 29 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 2k52A16 VAL 29 HG23 -0.04 0.04 -0.18 -0.04 0.95 0.72 2k52A16 ARG 30 H 0.05 0.28 0.18 -0.55 8.46 8.42 2k52A16 ARG 30 HA 0.16 0.18 1.06 -0.75 4.34 4.99 2k52A16 ARG 30 HB2 0.06 0.04 -0.13 -0.04 1.90 1.82 2k52A16 ARG 30 HB3 0.05 0.02 0.03 -0.04 1.80 1.87 2k52A16 ARG 30 HG2 0.20 0.04 -0.12 -0.04 1.67 1.75 2k52A16 ARG 30 HG3 0.16 -0.02 -0.12 -0.04 1.67 1.64 2k52A16 ARG 30 HD2 -0.05 0.01 -0.06 -0.04 3.22 3.08 2k52A16 ARG 30 HD3 -0.06 -0.06 -0.07 -0.04 3.22 2.98 2k52A16 GLY 31 H 0.30 0.59 0.33 -0.55 8.43 9.11 2k52A16 GLY 31 HA2 -0.07 0.10 0.75 -0.51 4.01 4.28 2k52A16 GLY 31 HA3 -0.56 0.02 0.34 -0.51 4.01 3.30 2k52A16 LEU 32 H -0.53 0.77 0.39 -0.55 8.37 8.45 2k52A16 LEU 32 HA -0.22 0.17 1.01 -0.75 4.35 4.55 2k52A16 LEU 32 HB2 -0.29 0.01 -0.12 -0.04 1.64 1.19 2k52A16 LEU 32 HB3 -0.18 0.02 0.10 -0.04 1.64 1.54 2k52A16 LEU 32 HG -0.15 -0.01 -0.36 -0.04 1.64 1.08 2k52A16 LEU 32 HD13 -0.81 0.01 -0.27 -0.04 0.93 -0.18 2k52A16 LEU 32 HD23 0.05 0.01 -0.13 -0.04 0.89 0.78 2k52A16 LEU 33 H -0.06 0.69 0.32 -0.55 8.37 8.77 2k52A16 LEU 33 HA 0.10 0.13 0.97 -0.75 4.35 4.80 2k52A16 LEU 33 HB2 0.26 -0.01 -0.11 -0.04 1.64 1.75 2k52A16 LEU 33 HB3 0.08 0.03 0.11 -0.04 1.64 1.82 2k52A16 LEU 33 HG 0.07 0.02 -0.35 -0.04 1.64 1.33 2k52A16 LEU 33 HD13 0.17 -0.01 -0.25 -0.04 0.93 0.79 2k52A16 LEU 33 HD23 0.12 -0.00 -0.20 -0.04 0.89 0.77 2k52A16 ARG 34 H 0.04 0.25 0.18 -0.55 8.46 8.37 2k52A16 ARG 34 HA -0.02 0.26 0.88 -0.75 4.34 4.71 2k52A16 ARG 34 HB2 0.02 -0.05 0.12 -0.04 1.90 1.94 2k52A16 ARG 34 HB3 0.01 0.03 0.12 -0.04 1.80 1.93 2k52A16 ARG 34 HG2 0.01 0.21 -0.03 -0.04 1.67 1.82 2k52A16 ARG 34 HG3 -0.01 -0.06 -0.08 -0.04 1.67 1.48 2k52A16 ARG 34 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 2k52A16 ARG 34 HD3 0.01 0.03 0.02 -0.04 3.22 3.25 2k52A16 PRO 35 HA -0.02 0.09 0.34 -0.51 4.44 4.35 2k52A16 PRO 35 HB2 -0.01 0.10 0.00 -0.04 2.28 2.33 2k52A16 PRO 35 HB3 -0.02 -0.07 0.13 -0.04 2.02 2.02 2k52A16 PRO 35 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 2k52A16 PRO 35 HG3 -0.01 0.10 0.03 -0.04 2.03 2.11 2k52A16 PRO 35 HD2 0.00 0.20 0.16 -0.04 3.68 4.00 2k52A16 PRO 35 HD3 -0.03 0.12 0.06 -0.04 3.65 3.77 2k52A16 ARG 36 H 0.01 0.11 -0.22 -0.55 8.46 7.81 2k52A16 ARG 36 HA 0.01 0.15 0.47 -0.75 4.34 4.21 2k52A16 ARG 36 HB2 0.01 -0.03 0.01 -0.04 1.90 1.86 2k52A16 ARG 36 HB3 0.01 0.05 0.07 -0.04 1.80 1.89 2k52A16 ARG 36 HG2 0.01 0.05 0.03 -0.04 1.67 1.71 2k52A16 ARG 36 HG3 0.01 -0.06 0.04 -0.04 1.67 1.61 2k52A16 ARG 36 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2k52A16 ARG 36 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 2k52A16 ASP 37 H 0.03 0.25 -0.41 -0.55 8.40 7.71 2k52A16 ASP 37 HA 0.05 0.20 0.75 -0.75 4.63 4.87 2k52A16 ASP 37 HB2 0.07 0.04 0.20 -0.04 2.71 2.98 2k52A16 ASP 37 HB3 0.08 -0.08 0.34 -0.04 2.70 2.99 2k52A16 MET 38 H 0.02 0.33 -0.45 -0.55 8.47 7.82 2k52A16 MET 38 HA 0.06 -0.04 0.79 -0.75 4.52 4.58 2k52A16 MET 38 HB2 -0.05 0.12 0.15 -0.04 2.15 2.33 2k52A16 MET 38 HB3 -0.17 0.20 -0.02 -0.04 2.03 2.00 2k52A16 MET 38 HG2 0.01 0.18 -0.14 -0.04 2.63 2.64 2k52A16 MET 38 HG3 -0.04 -0.07 -0.13 -0.04 2.56 2.28 2k52A16 MET 38 HE3 -0.13 -0.02 -0.09 -0.04 2.10 1.82 2k52A16 ILE 39 H 0.09 0.08 0.10 -0.55 8.25 7.97 2k52A16 ILE 39 HA 0.03 0.16 0.43 -0.75 4.18 4.05 2k52A16 ILE 39 HB 0.30 -0.15 0.04 -0.04 1.89 2.04 2k52A16 ILE 39 HG12 0.28 0.16 0.04 -0.04 1.49 1.92 2k52A16 ILE 39 HG13 0.17 -0.03 0.01 -0.04 1.21 1.32 2k52A16 ILE 39 HG23 0.08 0.01 -0.10 -0.04 0.93 0.87 2k52A16 ILE 39 HD13 0.08 0.00 -0.09 -0.04 0.88 0.83 2k52A16 SER 40 H -0.35 -0.04 0.03 -0.55 8.46 7.56 2k52A16 SER 40 HA -0.07 0.25 0.80 -0.75 4.49 4.72 2k52A16 SER 40 HB2 0.01 0.03 -0.02 -0.04 3.95 3.93 2k52A16 SER 40 HB3 -0.11 -0.05 0.06 -0.04 3.93 3.79 2k52A16 LEU 41 H -0.66 -0.05 0.00 -0.55 8.37 7.11 2k52A16 LEU 41 HA -0.15 0.11 0.47 -0.75 4.35 4.03 2k52A16 LEU 41 HB2 -0.48 -0.07 0.07 -0.04 1.64 1.12 2k52A16 LEU 41 HB3 -0.14 0.08 -0.13 -0.04 1.64 1.40 2k52A16 LEU 41 HG -0.24 -0.07 -0.03 -0.04 1.64 1.26 2k52A16 LEU 41 HD13 0.06 0.01 -0.06 -0.04 0.93 0.90 2k52A16 LEU 41 HD23 -0.05 0.04 -0.10 -0.04 0.89 0.73 2k52A16 ARG 42 H -0.08 0.19 0.15 -0.55 8.46 8.16 2k52A16 ARG 42 HA -0.07 0.22 0.75 -0.75 4.34 4.48 2k52A16 ARG 42 HB2 -0.04 0.01 0.07 -0.04 1.90 1.90 2k52A16 ARG 42 HB3 -0.04 -0.12 0.08 -0.04 1.80 1.68 2k52A16 ARG 42 HG2 -0.05 0.12 -0.13 -0.04 1.67 1.57 2k52A16 ARG 42 HG3 -0.03 0.02 -0.01 -0.04 1.67 1.61 2k52A16 ARG 42 HD2 -0.03 -0.10 0.04 -0.04 3.22 3.09 2k52A16 ARG 42 HD3 -0.05 0.09 -0.04 -0.04 3.22 3.19 2k52A16 LEU 43 H -0.04 0.21 0.11 -0.55 8.37 8.11 2k52A16 LEU 43 HA -0.03 0.08 0.30 -0.75 4.35 3.95 2k52A16 LEU 43 HB2 -0.03 -0.00 0.07 -0.04 1.64 1.64 2k52A16 LEU 43 HB3 -0.04 0.09 0.02 -0.04 1.64 1.67 2k52A16 LEU 43 HG -0.03 -0.05 0.07 -0.04 1.64 1.58 2k52A16 LEU 43 HD13 -0.05 0.05 -0.03 -0.04 0.93 0.86 2k52A16 LEU 43 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.66 2k52A16 GLU 44 H -0.03 0.03 -0.29 -0.55 8.60 7.77 2k52A16 GLU 44 HA -0.02 0.11 0.32 -0.75 4.29 3.96 2k52A16 GLU 44 HB2 -0.02 -0.00 -0.05 -0.04 2.09 1.98 2k52A16 GLU 44 HB3 -0.01 0.05 0.06 -0.04 1.99 2.05 2k52A16 GLU 44 HG2 -0.01 0.05 0.01 -0.04 2.34 2.34 2k52A16 GLU 44 HG3 -0.02 -0.12 0.04 -0.04 2.34 2.20 2k52A16 ASN 45 H -0.03 0.32 -0.61 -0.55 8.53 7.67 2k52A16 ASN 45 HA -0.02 0.17 0.71 -0.75 4.76 4.87 2k52A16 ASN 45 HB2 -0.04 0.03 0.01 -0.04 2.88 2.84 2k52A16 ASN 45 HB3 -0.02 -0.01 0.08 -0.04 2.79 2.80 2k52A16 ASN 45 HD21 -0.05 -0.07 0.09 -0.04 7.03 6.96 2k52A16 ASN 45 HD22 -0.03 0.04 0.01 -0.04 7.74 7.72 2k52A16 LEU 46 H -0.02 0.29 -0.26 -0.55 8.37 7.84 2k52A16 LEU 46 HA -0.00 0.04 0.54 -0.75 4.35 4.17 2k52A16 LEU 46 HB2 -0.01 0.07 0.03 -0.04 1.64 1.70 2k52A16 LEU 46 HB3 0.00 -0.04 -0.07 -0.04 1.64 1.49 2k52A16 LEU 46 HG -0.03 0.15 -0.21 -0.04 1.64 1.51 2k52A16 LEU 46 HD13 -0.01 -0.01 -0.21 -0.04 0.93 0.66 2k52A16 LEU 46 HD23 -0.02 -0.02 -0.27 -0.04 0.89 0.54 2k52A16 ASN 47 H 0.01 0.12 0.14 -0.55 8.53 8.26 2k52A16 ASN 47 HA 0.00 0.20 0.83 -0.75 4.76 5.04 2k52A16 ASN 47 HB2 0.01 -0.06 -0.07 -0.04 2.88 2.72 2k52A16 ASN 47 HB3 0.01 0.05 -0.03 -0.04 2.79 2.78 2k52A16 ASN 47 HD21 0.00 -0.11 -0.00 -0.04 7.03 6.88 2k52A16 ASN 47 HD22 0.00 0.09 -0.09 -0.04 7.74 7.70 2k52A16 VAL 48 H 0.01 0.16 0.06 -0.55 8.24 7.92 2k52A16 VAL 48 HA 0.02 0.04 0.39 -0.75 4.13 3.83 2k52A16 VAL 48 HB 0.01 -0.04 0.17 -0.04 2.12 2.22 2k52A16 VAL 48 HG13 0.02 0.05 -0.03 -0.04 0.97 0.96 2k52A16 VAL 48 HG23 0.02 -0.02 -0.03 -0.04 0.95 0.87 2k52A16 GLY 49 H 0.02 0.37 0.33 -0.55 8.43 8.60 2k52A16 GLY 49 HA2 0.02 0.02 0.34 -0.51 4.01 3.88 2k52A16 GLY 49 HA3 0.01 0.17 0.85 -0.51 4.01 4.54 2k52A16 ASP 50 H 0.02 0.43 0.07 -0.55 8.40 8.37 2k52A16 ASP 50 HA 0.02 0.09 0.66 -0.75 4.63 4.64 2k52A16 ASP 50 HB2 0.02 0.02 0.19 -0.04 2.71 2.90 2k52A16 ASP 50 HB3 0.03 0.01 -0.04 -0.04 2.70 2.66 2k52A16 GLU 51 H 0.02 0.16 0.16 -0.55 8.60 8.39 2k52A16 GLU 51 HA 0.02 0.28 0.91 -0.75 4.29 4.74 2k52A16 GLU 51 HB2 0.01 -0.05 0.18 -0.04 2.09 2.19 2k52A16 GLU 51 HB3 0.01 0.03 -0.06 -0.04 1.99 1.93 2k52A16 GLU 51 HG2 0.01 0.02 -0.14 -0.04 2.34 2.19 2k52A16 GLU 51 HG3 0.01 0.07 -0.09 -0.04 2.34 2.30 2k52A16 ILE 52 H 0.02 0.63 0.29 -0.55 8.25 8.64 2k52A16 ILE 52 HA 0.04 0.14 0.87 -0.75 4.18 4.47 2k52A16 ILE 52 HB 0.05 -0.01 -0.05 -0.04 1.89 1.84 2k52A16 ILE 52 HG12 0.09 0.04 -0.21 -0.04 1.49 1.38 2k52A16 ILE 52 HG13 0.05 -0.02 -0.38 -0.04 1.21 0.82 2k52A16 ILE 52 HG23 0.18 0.01 -0.17 -0.04 0.93 0.90 2k52A16 ILE 52 HD13 0.08 -0.01 -0.14 -0.04 0.88 0.77 2k52A16 ILE 53 H -0.03 0.15 0.17 -0.55 8.25 7.99 2k52A16 ILE 53 HA -0.04 0.18 0.90 -0.75 4.18 4.48 2k52A16 ILE 53 HB -0.12 -0.03 0.21 -0.04 1.89 1.91 2k52A16 ILE 53 HG12 -0.03 0.01 -0.06 -0.04 1.49 1.37 2k52A16 ILE 53 HG13 -0.04 -0.01 0.01 -0.04 1.21 1.13 2k52A16 ILE 53 HG23 -0.06 -0.00 -0.19 -0.04 0.93 0.63 2k52A16 ILE 53 HD13 -0.06 0.00 -0.01 -0.04 0.88 0.77 2k52A16 VAL 54 H -0.07 0.68 0.39 -0.55 8.24 8.70 2k52A16 VAL 54 HA -0.04 0.20 1.06 -0.75 4.13 4.60 2k52A16 VAL 54 HB -0.03 -0.05 0.02 -0.04 2.12 2.02 2k52A16 VAL 54 HG13 0.03 -0.03 -0.35 -0.04 0.97 0.58 2k52A16 VAL 54 HG23 -0.53 0.00 -0.14 -0.04 0.95 0.24 2k52A16 GLN 55 H 0.04 0.63 0.34 -0.55 8.47 8.93 2k52A16 GLN 55 HA -0.10 0.28 1.08 -0.75 4.36 4.87 2k52A16 GLN 55 HB2 -0.04 -0.04 -0.08 -0.04 2.15 1.95 2k52A16 GLN 55 HB3 -0.03 -0.04 0.01 -0.04 2.02 1.91 2k52A16 GLN 55 HG2 -0.23 0.06 -0.36 -0.04 2.40 1.82 2k52A16 GLN 55 HG3 -0.80 0.05 -0.47 -0.04 2.39 1.13 2k52A16 GLN 55 HE21 -0.83 0.36 -0.20 -0.04 6.97 6.27 2k52A16 GLN 55 HE22 -0.32 -0.06 -0.05 -0.04 7.69 7.22 2k52A16 ALA 56 H 0.01 0.65 0.26 -0.55 8.40 8.77 2k52A16 ALA 56 HA 0.43 0.12 0.61 -0.75 4.34 4.74 2k52A16 ALA 56 HB3 0.23 0.00 -0.02 -0.04 1.41 1.58 2k52A16 ILE 57 H 0.11 0.66 0.32 -0.55 8.25 8.79 2k52A16 ILE 57 HA 0.01 0.11 0.57 -0.75 4.18 4.12 2k52A16 ILE 57 HB 0.01 -0.13 0.13 -0.04 1.89 1.85 2k52A16 ILE 57 HG12 0.03 0.01 -0.15 -0.04 1.49 1.34 2k52A16 ILE 57 HG13 0.08 0.04 -0.25 -0.04 1.21 1.04 2k52A16 ILE 57 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 2k52A16 ILE 57 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.75 2k52A16 ASP 58 H -0.01 0.15 0.22 -0.55 8.40 8.21 2k52A16 ASP 58 HA -0.00 0.21 0.92 -0.75 4.63 5.00 2k52A16 ASP 58 HB2 -0.02 -0.06 0.09 -0.04 2.71 2.68 2k52A16 ASP 58 HB3 -0.02 0.02 -0.04 -0.04 2.70 2.63 2k52A16 VAL 59 H -0.00 0.24 0.10 -0.55 8.24 8.03 2k52A16 VAL 59 HA -0.02 0.18 0.90 -0.75 4.13 4.43 2k52A16 VAL 59 HB 0.01 0.01 0.15 -0.04 2.12 2.25 2k52A16 VAL 59 HG13 0.01 0.02 -0.16 -0.04 0.97 0.79 2k52A16 VAL 59 HG23 0.04 0.02 -0.35 -0.04 0.95 0.62 2k52A16 ARG 60 H -0.02 0.60 0.07 -0.55 8.46 8.56 2k52A16 ARG 60 HA -0.01 0.23 0.94 -0.75 4.34 4.75 2k52A16 ARG 60 HB2 -0.02 0.06 0.23 -0.04 1.90 2.14 2k52A16 ARG 60 HB3 -0.01 -0.11 0.09 -0.04 1.80 1.73 2k52A16 ARG 60 HG2 -0.01 0.06 -0.05 -0.04 1.67 1.62 2k52A16 ARG 60 HG3 -0.02 0.01 -0.12 -0.04 1.67 1.50 2k52A16 ARG 60 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.17 2k52A16 ARG 60 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 2k52A16 PRO 61 HA -0.00 0.12 0.41 -0.51 4.44 4.46 2k52A16 PRO 61 HB2 -0.00 0.02 0.02 -0.04 2.28 2.28 2k52A16 PRO 61 HB3 -0.00 0.08 0.08 -0.04 2.02 2.14 2k52A16 PRO 61 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 2k52A16 PRO 61 HG3 0.00 0.08 0.03 -0.04 2.03 2.10 2k52A16 PRO 61 HD2 -0.00 0.04 0.27 -0.04 3.68 3.95 2k52A16 PRO 61 HD3 -0.00 0.52 0.09 -0.04 3.65 4.21 2k52A16 GLU 62 H -0.00 0.14 -0.12 -0.55 8.60 8.06 2k52A16 GLU 62 HA -0.00 0.10 0.40 -0.75 4.29 4.03 2k52A16 GLU 62 HB2 -0.01 0.05 0.01 -0.04 2.09 2.10 2k52A16 GLU 62 HB3 -0.00 0.02 0.10 -0.04 1.99 2.06 2k52A16 GLU 62 HG2 -0.01 -0.09 0.01 -0.04 2.34 2.22 2k52A16 GLU 62 HG3 -0.01 0.02 -0.08 -0.04 2.34 2.24 2k52A16 LYS 63 H -0.01 0.11 -0.40 -0.55 8.42 7.57 2k52A16 LYS 63 HA -0.00 0.21 0.79 -0.75 4.32 4.56 2k52A16 LYS 63 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.87 2k52A16 LYS 63 HB3 -0.01 0.02 0.09 -0.04 1.79 1.85 2k52A16 LYS 63 HG2 -0.01 -0.10 -0.12 -0.04 1.46 1.20 2k52A16 LYS 63 HG3 -0.01 0.00 -0.02 -0.04 1.46 1.39 2k52A16 LYS 63 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 2k52A16 LYS 63 HD3 -0.01 0.14 -0.24 -0.04 1.68 1.52 2k52A16 LYS 63 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2k52A16 LYS 63 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2k52A16 ARG 64 H -0.00 0.15 -0.12 -0.55 8.46 7.93 2k52A16 ARG 64 HA -0.00 -0.03 0.28 -0.75 4.34 3.84 2k52A16 ARG 64 HB2 0.00 0.15 0.17 -0.04 1.90 2.18 2k52A16 ARG 64 HB3 0.00 -0.05 0.20 -0.04 1.80 1.92 2k52A16 ARG 64 HG2 -0.00 0.05 0.03 -0.04 1.67 1.71 2k52A16 ARG 64 HG3 -0.00 0.02 -0.38 -0.04 1.67 1.26 2k52A16 ARG 64 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 2k52A16 ARG 64 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.14 2k52A16 GLU 65 H -0.01 0.11 -0.33 -0.55 8.60 7.83 2k52A16 GLU 65 HA 0.01 0.17 0.77 -0.75 4.29 4.49 2k52A16 GLU 65 HB2 -0.01 -0.09 0.05 -0.04 2.09 2.00 2k52A16 GLU 65 HB3 -0.01 -0.02 -0.07 -0.04 1.99 1.84 2k52A16 GLU 65 HG2 0.05 0.01 -0.09 -0.04 2.34 2.27 2k52A16 GLU 65 HG3 0.01 0.29 -0.21 -0.04 2.34 2.39 2k52A16 ILE 66 H -0.08 0.24 0.23 -0.55 8.25 8.09 2k52A16 ILE 66 HA -0.11 0.31 1.13 -0.75 4.18 4.75 2k52A16 ILE 66 HB -0.27 -0.02 0.16 -0.04 1.89 1.72 2k52A16 ILE 66 HG12 -0.03 -0.08 -0.12 -0.04 1.49 1.23 2k52A16 ILE 66 HG13 -0.04 0.04 -0.28 -0.04 1.21 0.89 2k52A16 ILE 66 HG23 -0.14 0.02 -0.20 -0.04 0.93 0.56 2k52A16 ILE 66 HD13 0.03 0.03 -0.10 -0.04 0.88 0.80 2k52A16 ASP 67 H -0.14 0.53 0.35 -0.55 8.40 8.59 2k52A16 ASP 67 HA -0.24 0.24 0.97 -0.75 4.63 4.85 2k52A16 ASP 67 HB2 -0.05 -0.18 0.25 -0.04 2.71 2.69 2k52A16 ASP 67 HB3 -0.04 0.09 0.13 -0.04 2.70 2.84 2k52A16 PHE 68 H -0.07 0.52 0.45 -0.55 8.34 8.69 2k52A16 PHE 68 HA 0.02 0.22 0.99 -0.75 4.62 5.09 2k52A16 PHE 68 HB2 0.03 -0.04 -0.10 -0.04 3.15 3.00 2k52A16 PHE 68 HB3 0.05 -0.02 -0.05 -0.04 3.06 2.99 2k52A16 PHE 68 HD2 0.04 0.01 -0.33 -0.04 7.28 6.96 2k52A16 PHE 68 HE2 0.05 0.05 -0.20 -0.04 7.38 7.25 2k52A16 PHE 68 HZ 0.04 0.02 -0.28 -0.04 7.32 7.05 2k52A16 LYS 69 H 0.20 0.37 0.28 -0.55 8.42 8.72 2k52A16 LYS 69 HA 0.13 0.11 0.84 -0.75 4.32 4.65 2k52A16 LYS 69 HB2 0.08 -0.01 -0.09 -0.04 1.87 1.80 2k52A16 LYS 69 HB3 0.07 -0.02 0.05 -0.04 1.79 1.85 2k52A16 LYS 69 HG2 0.10 0.16 -0.18 -0.04 1.46 1.49 2k52A16 LYS 69 HG3 0.08 0.01 0.14 -0.04 1.46 1.64 2k52A16 LYS 69 HD2 0.06 0.03 -0.03 -0.04 1.69 1.70 2k52A16 LYS 69 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.60 2k52A16 LYS 69 HE2 0.03 -0.04 -0.12 -0.04 2.99 2.82 2k52A16 LYS 69 HE3 0.07 -0.00 -0.20 -0.04 2.99 2.82 2k52A16 TYR 70 H 0.20 0.63 0.27 -0.55 8.29 8.84 2k52A16 TYR 70 HA 0.04 0.13 0.87 -0.75 4.56 4.85 2k52A16 TYR 70 HB2 0.03 0.00 0.08 -0.04 3.06 3.13 2k52A16 TYR 70 HB3 0.03 -0.07 0.38 -0.04 2.98 3.28 2k52A16 TYR 70 HD2 0.02 -0.01 -0.12 -0.04 7.15 6.99 2k52A16 TYR 70 HE2 0.00 0.02 -0.03 -0.04 6.85 6.80 2k52A16 ILE 71 H -0.44 0.27 0.27 -0.55 8.25 7.81 2k52A16 ILE 71 HA 0.00 0.25 0.84 -0.75 4.18 4.52 2k52A16 ILE 71 HB -0.01 0.04 -0.11 -0.04 1.89 1.77 2k52A16 ILE 71 HG12 -0.11 0.09 0.09 -0.04 1.49 1.52 2k52A16 ILE 71 HG13 -0.22 -0.08 0.07 -0.04 1.21 0.94 2k52A16 ILE 71 HG23 0.19 0.01 -0.16 -0.04 0.93 0.93 2k52A16 ILE 71 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.65 2k52A16 PRO 72 HA 0.02 0.07 0.68 -0.51 4.44 4.69 2k52A16 PRO 72 HB2 0.03 0.05 0.12 -0.04 2.28 2.44 2k52A16 PRO 72 HB3 0.09 -0.01 0.09 -0.04 2.02 2.14 2k52A16 PRO 72 HG2 0.02 0.03 0.13 -0.04 2.03 2.17 2k52A16 PRO 72 HG3 0.05 0.05 0.09 -0.04 2.03 2.18 2k52A16 PRO 72 HD2 0.03 0.09 0.17 -0.04 3.68 3.93 2k52A16 PRO 72 HD3 0.08 0.21 0.19 -0.04 3.65 4.09 2k52A16 LEU 73 H -0.10 0.26 0.10 -0.55 8.37 8.08 2k52A16 LEU 73 HA -0.10 0.08 0.42 -0.75 4.35 4.00 2k52A16 LEU 73 HB2 -0.14 -0.00 0.04 -0.04 1.64 1.51 2k52A16 LEU 73 HB3 -0.16 0.03 0.03 -0.04 1.64 1.50 2k52A16 LEU 73 HG -0.07 -0.03 -0.19 -0.04 1.64 1.31 2k52A16 LEU 73 HD13 -0.10 0.00 -0.01 -0.04 0.93 0.79 2k52A16 LEU 73 HD23 -0.10 -0.00 0.14 -0.04 0.89 0.88 2k52A16 GLU 74 H -0.08 0.16 0.06 -0.55 8.60 8.20 2k52A16 GLU 74 HA -0.03 0.25 0.66 -0.75 4.29 4.41 2k52A16 GLU 74 HB2 -0.03 0.01 0.06 -0.04 2.09 2.09 2k52A16 GLU 74 HB3 -0.03 0.06 -0.02 -0.04 1.99 1.97 2k52A16 GLU 74 HG2 -0.06 0.01 0.07 -0.04 2.34 2.32 2k52A16 GLU 74 HG3 -0.06 -0.01 0.07 -0.04 2.34 2.30