============================================================================= 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 5.100 10.259 -6.606 -99.200 -91.000 TYR 9 0.840 -0.202 11.493 0.233 -99.200 -91.000 TYR 19 0.840 -5.890 -10.215 -0.370 -99.200 -91.000 PHE 22 1.000 -5.673 -5.625 3.210 -99.200 -91.000 PHE 68 1.000 -1.326 2.270 -0.535 -99.200 -91.000 TYR 70 0.840 9.879 0.181 -3.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k52A4 MET 1 HA -0.04 -0.07 0.21 -0.75 4.52 3.87 2k52A4 MET 1 HB2 -0.04 0.00 0.04 -0.04 2.15 2.11 2k52A4 MET 1 HB3 -0.06 -0.10 0.05 -0.04 2.03 1.88 2k52A4 MET 1 HG2 -0.22 -0.04 -0.44 -0.04 2.63 1.89 2k52A4 MET 1 HG3 -0.17 0.03 -0.09 -0.04 2.56 2.28 2k52A4 MET 1 HE3 -0.37 0.01 -0.09 -0.04 2.10 1.60 2k52A4 ASP 2 H -0.04 0.13 0.08 -0.55 8.40 8.02 2k52A4 ASP 2 HA -0.04 0.17 0.86 -0.75 4.63 4.87 2k52A4 ASP 2 HB2 -0.00 0.03 -0.05 -0.04 2.71 2.65 2k52A4 ASP 2 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68 2k52A4 VAL 3 H -0.02 0.19 0.07 -0.55 8.24 7.93 2k52A4 VAL 3 HA 0.01 0.16 0.87 -0.75 4.13 4.42 2k52A4 VAL 3 HB 0.01 -0.03 0.00 -0.04 2.12 2.07 2k52A4 VAL 3 HG13 0.19 0.00 -0.23 -0.04 0.97 0.88 2k52A4 VAL 3 HG23 -0.30 0.01 -0.29 -0.04 0.95 0.32 2k52A4 GLU 4 H 0.22 0.16 0.10 -0.55 8.60 8.53 2k52A4 GLU 4 HA 0.07 0.18 0.86 -0.75 4.29 4.65 2k52A4 GLU 4 HB2 0.11 -0.02 0.01 -0.04 2.09 2.15 2k52A4 GLU 4 HB3 0.07 0.10 0.09 -0.04 1.99 2.21 2k52A4 GLU 4 HG2 0.05 0.03 -0.06 -0.04 2.34 2.32 2k52A4 GLU 4 HG3 0.08 -0.06 -0.22 -0.04 2.34 2.10 2k52A4 PRO 5 HA 0.08 0.14 0.35 -0.51 4.44 4.50 2k52A4 PRO 5 HB2 0.04 0.15 0.13 -0.04 2.28 2.56 2k52A4 PRO 5 HB3 0.04 -0.31 0.25 -0.04 2.02 1.97 2k52A4 PRO 5 HG2 0.04 0.05 0.14 -0.04 2.03 2.22 2k52A4 PRO 5 HG3 0.03 0.01 0.16 -0.04 2.03 2.19 2k52A4 PRO 5 HD2 0.05 0.09 0.26 -0.04 3.68 4.03 2k52A4 PRO 5 HD3 0.05 0.11 0.20 -0.04 3.65 3.96 2k52A4 GLY 6 H 0.08 0.67 0.44 -0.55 8.43 9.07 2k52A4 GLY 6 HA2 0.08 -0.05 0.31 -0.51 4.01 3.84 2k52A4 GLY 6 HA3 0.08 0.03 0.54 -0.51 4.01 4.15 2k52A4 LYS 7 H 0.13 0.30 -0.15 -0.55 8.42 8.15 2k52A4 LYS 7 HA 0.11 0.14 0.75 -0.75 4.32 4.57 2k52A4 LYS 7 HB2 0.26 0.08 0.05 -0.04 1.87 2.21 2k52A4 LYS 7 HB3 -0.15 -0.01 0.01 -0.04 1.79 1.60 2k52A4 LYS 7 HG2 0.12 0.13 -0.43 -0.04 1.46 1.24 2k52A4 LYS 7 HG3 0.22 -0.20 -0.00 -0.04 1.46 1.44 2k52A4 LYS 7 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 2k52A4 LYS 7 HD3 0.03 0.08 -0.14 -0.04 1.68 1.62 2k52A4 LYS 7 HE2 0.06 0.07 -0.10 -0.04 2.99 2.98 2k52A4 LYS 7 HE3 0.08 -0.05 -0.04 -0.04 2.99 2.93 2k52A4 PHE 8 H -0.01 0.17 0.14 -0.55 8.34 8.09 2k52A4 PHE 8 HA -0.14 0.14 0.89 -0.75 4.62 4.76 2k52A4 PHE 8 HB2 -0.21 -0.01 0.16 -0.04 3.15 3.05 2k52A4 PHE 8 HB3 -0.16 0.01 -0.05 -0.04 3.06 2.83 2k52A4 PHE 8 HD2 -0.10 -0.08 -0.24 -0.04 7.28 6.82 2k52A4 PHE 8 HE2 -0.05 0.03 -0.11 -0.04 7.38 7.21 2k52A4 PHE 8 HZ -0.04 -0.00 -0.07 -0.04 7.32 7.16 2k52A4 TYR 9 H -0.05 0.66 0.36 -0.55 8.29 8.71 2k52A4 TYR 9 HA 0.00 0.11 0.85 -0.75 4.56 4.76 2k52A4 TYR 9 HB2 -0.03 -0.05 -0.08 -0.04 3.06 2.85 2k52A4 TYR 9 HB3 -0.03 0.10 -0.05 -0.04 2.98 2.96 2k52A4 TYR 9 HD2 0.04 -0.03 -0.07 -0.04 7.15 7.06 2k52A4 TYR 9 HE2 0.04 -0.07 0.02 -0.04 6.85 6.80 2k52A4 LYS 10 H 0.11 0.15 0.17 -0.55 8.42 8.30 2k52A4 LYS 10 HA -0.07 0.05 0.90 -0.75 4.32 4.45 2k52A4 LYS 10 HB2 -0.00 -0.04 0.06 -0.04 1.87 1.84 2k52A4 LYS 10 HB3 0.02 0.02 0.11 -0.04 1.79 1.89 2k52A4 LYS 10 HG2 -0.02 0.12 -0.24 -0.04 1.46 1.28 2k52A4 LYS 10 HG3 -0.03 -0.07 -0.28 -0.04 1.46 1.03 2k52A4 LYS 10 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 2k52A4 LYS 10 HD3 0.00 0.00 -0.08 -0.04 1.68 1.57 2k52A4 LYS 10 HE2 -0.01 0.01 -0.13 -0.04 2.99 2.83 2k52A4 LYS 10 HE3 -0.01 0.01 -0.13 -0.04 2.99 2.82 2k52A4 GLY 11 H -0.10 0.66 0.32 -0.55 8.43 8.76 2k52A4 GLY 11 HA2 -0.04 0.31 0.85 -0.51 4.01 4.62 2k52A4 GLY 11 HA3 -0.12 -0.06 0.09 -0.51 4.01 3.41 2k52A4 VAL 12 H 0.00 0.47 0.19 -0.55 8.24 8.36 2k52A4 VAL 12 HA 0.00 0.21 0.97 -0.75 4.13 4.56 2k52A4 VAL 12 HB 0.01 0.02 -0.15 -0.04 2.12 1.96 2k52A4 VAL 12 HG13 0.02 0.03 -0.02 -0.04 0.97 0.96 2k52A4 VAL 12 HG23 0.02 0.04 -0.26 -0.04 0.95 0.70 2k52A4 VAL 13 H 0.02 0.70 0.23 -0.55 8.24 8.64 2k52A4 VAL 13 HA 0.06 0.07 0.53 -0.75 4.13 4.04 2k52A4 VAL 13 HB 0.03 0.07 0.20 -0.04 2.12 2.37 2k52A4 VAL 13 HG13 0.03 -0.03 -0.37 -0.04 0.97 0.57 2k52A4 VAL 13 HG23 0.03 0.04 -0.04 -0.04 0.95 0.94 2k52A4 THR 14 H 0.09 0.59 0.39 -0.55 8.28 8.80 2k52A4 THR 14 HA 0.04 0.13 0.84 -0.75 4.39 4.64 2k52A4 THR 14 HB 0.04 -0.02 0.05 -0.04 4.32 4.34 2k52A4 THR 14 HG23 0.06 0.02 -0.01 -0.04 1.22 1.24 2k52A4 ARG 15 H 0.11 0.20 0.25 -0.55 8.46 8.47 2k52A4 ARG 15 HA 0.04 0.13 0.61 -0.75 4.34 4.37 2k52A4 ARG 15 HB2 0.05 0.04 0.01 -0.04 1.90 1.96 2k52A4 ARG 15 HB3 0.03 0.15 -0.10 -0.04 1.80 1.84 2k52A4 ARG 15 HG2 0.12 -0.04 -0.01 -0.04 1.67 1.70 2k52A4 ARG 15 HG3 0.27 -0.10 -0.04 -0.04 1.67 1.77 2k52A4 ARG 15 HD2 -0.04 0.05 -0.06 -0.04 3.22 3.13 2k52A4 ARG 15 HD3 -0.18 0.00 -0.04 -0.04 3.22 2.96 2k52A4 ILE 16 H 0.02 0.21 0.12 -0.55 8.25 8.04 2k52A4 ILE 16 HA -0.03 0.06 0.88 -0.75 4.18 4.35 2k52A4 ILE 16 HB -0.01 -0.00 0.16 -0.04 1.89 1.99 2k52A4 ILE 16 HG12 0.00 -0.13 -0.12 -0.04 1.49 1.20 2k52A4 ILE 16 HG13 -0.01 0.25 -0.01 -0.04 1.21 1.40 2k52A4 ILE 16 HG23 -0.04 0.02 -0.11 -0.04 0.93 0.76 2k52A4 ILE 16 HD13 -0.00 -0.03 -0.21 -0.04 0.88 0.60 2k52A4 GLU 17 H -0.16 0.53 0.39 -0.55 8.60 8.83 2k52A4 GLU 17 HA -0.13 0.20 0.80 -0.75 4.29 4.40 2k52A4 GLU 17 HB2 -0.77 0.20 0.11 -0.04 2.09 1.59 2k52A4 GLU 17 HB3 -0.96 -0.13 0.15 -0.04 1.99 1.00 2k52A4 GLU 17 HG2 0.07 -0.04 -0.21 -0.04 2.34 2.11 2k52A4 GLU 17 HG3 0.18 0.02 -0.06 -0.04 2.34 2.44 2k52A4 LYS 18 H -0.19 0.19 0.16 -0.55 8.42 8.02 2k52A4 LYS 18 HA -0.04 0.16 0.58 -0.75 4.32 4.26 2k52A4 LYS 18 HB2 0.14 0.01 0.09 -0.04 1.87 2.07 2k52A4 LYS 18 HB3 0.06 0.03 0.19 -0.04 1.79 2.03 2k52A4 LYS 18 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 2k52A4 LYS 18 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 2k52A4 LYS 18 HD2 0.08 -0.00 0.04 -0.04 1.69 1.76 2k52A4 LYS 18 HD3 0.04 0.01 0.04 -0.04 1.68 1.73 2k52A4 LYS 18 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2k52A4 LYS 18 HE3 0.03 0.01 0.02 -0.04 2.99 3.00 2k52A4 TYR 19 H -0.53 0.02 -0.49 -0.55 8.29 6.75 2k52A4 TYR 19 HA -0.03 0.18 0.71 -0.75 4.56 4.67 2k52A4 TYR 19 HB2 -0.04 0.01 0.13 -0.04 3.06 3.11 2k52A4 TYR 19 HB3 -0.02 0.08 -0.09 -0.04 2.98 2.91 2k52A4 TYR 19 HD2 -0.06 0.00 -0.20 -0.04 7.15 6.84 2k52A4 TYR 19 HE2 -0.03 0.02 -0.08 -0.04 6.85 6.72 2k52A4 GLY 20 H -0.22 0.19 -0.05 -0.55 8.43 7.80 2k52A4 GLY 20 HA2 -0.09 0.02 0.42 -0.51 4.01 3.86 2k52A4 GLY 20 HA3 -0.13 0.21 0.73 -0.51 4.01 4.32 2k52A4 ALA 21 H -0.10 0.64 0.33 -0.55 8.40 8.72 2k52A4 ALA 21 HA -0.09 0.20 1.19 -0.75 4.34 4.89 2k52A4 ALA 21 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.39 2k52A4 PHE 22 H 0.14 0.40 0.29 -0.55 8.34 8.62 2k52A4 PHE 22 HA 0.07 0.27 0.88 -0.75 4.62 5.08 2k52A4 PHE 22 HB2 0.02 -0.08 0.25 -0.04 3.15 3.30 2k52A4 PHE 22 HB3 0.04 0.05 0.06 -0.04 3.06 3.17 2k52A4 PHE 22 HD2 0.01 0.05 -0.03 -0.04 7.28 7.26 2k52A4 PHE 22 HE2 0.09 0.01 -0.08 -0.04 7.38 7.35 2k52A4 PHE 22 HZ 0.25 0.01 -0.07 -0.04 7.32 7.46 2k52A4 ILE 23 H 0.26 0.50 0.27 -0.55 8.25 8.73 2k52A4 ILE 23 HA 0.14 0.31 0.98 -0.75 4.18 4.86 2k52A4 ILE 23 HB 0.36 -0.04 -0.09 -0.04 1.89 2.09 2k52A4 ILE 23 HG12 0.07 0.00 -0.38 -0.04 1.49 1.14 2k52A4 ILE 23 HG13 0.13 0.03 -0.38 -0.04 1.21 0.94 2k52A4 ILE 23 HG23 -0.06 0.00 -0.42 -0.04 0.93 0.41 2k52A4 ILE 23 HD13 0.04 -0.01 -0.21 -0.04 0.88 0.66 2k52A4 ASN 24 H 0.10 0.50 0.27 -0.55 8.53 8.86 2k52A4 ASN 24 HA 0.15 0.21 1.09 -0.75 4.76 5.46 2k52A4 ASN 24 HB2 0.05 -0.05 0.13 -0.04 2.88 2.97 2k52A4 ASN 24 HB3 0.05 0.21 0.02 -0.04 2.79 3.03 2k52A4 ASN 24 HD21 0.04 -0.01 -0.04 -0.04 7.03 6.98 2k52A4 ASN 24 HD22 0.04 -0.03 -0.05 -0.04 7.74 7.66 2k52A4 LEU 25 H 0.13 0.33 0.14 -0.55 8.37 8.42 2k52A4 LEU 25 HA -0.03 0.17 0.67 -0.75 4.35 4.41 2k52A4 LEU 25 HB2 0.00 -0.02 -0.06 -0.04 1.64 1.52 2k52A4 LEU 25 HB3 -0.08 0.02 -0.06 -0.04 1.64 1.48 2k52A4 LEU 25 HG 0.22 -0.01 -0.20 -0.04 1.64 1.61 2k52A4 LEU 25 HD13 0.17 -0.01 -0.19 -0.04 0.93 0.86 2k52A4 LEU 25 HD23 -0.31 -0.02 -0.45 -0.04 0.89 0.06 2k52A4 ASN 26 H 0.02 0.36 0.07 -0.55 8.53 8.44 2k52A4 ASN 26 HA -0.01 0.16 0.51 -0.75 4.76 4.67 2k52A4 ASN 26 HB2 -0.06 0.17 -0.25 -0.04 2.88 2.70 2k52A4 ASN 26 HB3 -0.03 -0.06 -0.09 -0.04 2.79 2.57 2k52A4 ASN 26 HD21 -0.04 0.18 0.01 -0.04 7.03 7.15 2k52A4 ASN 26 HD22 -0.02 0.04 0.05 -0.04 7.74 7.76 2k52A4 GLU 27 H -0.00 0.20 0.11 -0.55 8.60 8.36 2k52A4 GLU 27 HA 0.01 0.08 0.31 -0.75 4.29 3.93 2k52A4 GLU 27 HB2 -0.00 0.02 0.14 -0.04 2.09 2.22 2k52A4 GLU 27 HB3 -0.00 -0.02 0.11 -0.04 1.99 2.04 2k52A4 GLU 27 HG2 -0.00 0.03 -0.14 -0.04 2.34 2.19 2k52A4 GLU 27 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 2k52A4 GLN 28 H -0.00 0.09 -0.20 -0.55 8.47 7.81 2k52A4 GLN 28 HA 0.00 0.17 0.63 -0.75 4.36 4.41 2k52A4 GLN 28 HB2 -0.00 0.04 0.00 -0.04 2.15 2.15 2k52A4 GLN 28 HB3 -0.00 0.01 0.12 -0.04 2.02 2.11 2k52A4 GLN 28 HG2 -0.00 -0.09 -0.05 -0.04 2.40 2.21 2k52A4 GLN 28 HG3 -0.00 0.03 -0.01 -0.04 2.39 2.36 2k52A4 GLN 28 HE21 -0.00 -0.06 -0.14 -0.04 6.97 6.73 2k52A4 GLN 28 HE22 -0.00 0.02 -0.08 -0.04 7.69 7.58 2k52A4 VAL 29 H 0.01 0.32 -0.54 -0.55 8.24 7.49 2k52A4 VAL 29 HA 0.03 0.19 0.80 -0.75 4.13 4.39 2k52A4 VAL 29 HB 0.01 -0.17 0.10 -0.04 2.12 2.03 2k52A4 VAL 29 HG13 0.06 -0.00 -0.20 -0.04 0.97 0.79 2k52A4 VAL 29 HG23 -0.03 0.00 -0.17 -0.04 0.95 0.72 2k52A4 ARG 30 H 0.05 0.26 0.14 -0.55 8.46 8.35 2k52A4 ARG 30 HA 0.13 0.12 0.88 -0.75 4.34 4.72 2k52A4 ARG 30 HB2 0.05 0.03 -0.06 -0.04 1.90 1.87 2k52A4 ARG 30 HB3 0.06 0.03 0.07 -0.04 1.80 1.92 2k52A4 ARG 30 HG2 0.24 0.06 -0.15 -0.04 1.67 1.78 2k52A4 ARG 30 HG3 0.12 -0.03 -0.05 -0.04 1.67 1.66 2k52A4 ARG 30 HD2 -0.16 -0.05 -0.05 -0.04 3.22 2.92 2k52A4 ARG 30 HD3 -0.04 0.00 -0.04 -0.04 3.22 3.10 2k52A4 GLY 31 H 0.24 0.45 0.24 -0.55 8.43 8.82 2k52A4 GLY 31 HA2 -0.19 0.02 0.85 -0.51 4.01 4.18 2k52A4 GLY 31 HA3 -0.65 0.03 0.32 -0.51 4.01 3.21 2k52A4 LEU 32 H -0.58 0.77 0.36 -0.55 8.37 8.37 2k52A4 LEU 32 HA -0.23 0.17 1.00 -0.75 4.35 4.54 2k52A4 LEU 32 HB2 -0.29 0.02 -0.13 -0.04 1.64 1.20 2k52A4 LEU 32 HB3 -0.19 -0.00 0.09 -0.04 1.64 1.49 2k52A4 LEU 32 HG -0.15 -0.03 -0.36 -0.04 1.64 1.06 2k52A4 LEU 32 HD13 -0.75 0.01 -0.35 -0.04 0.93 -0.20 2k52A4 LEU 32 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.74 2k52A4 LEU 33 H -0.03 0.70 0.29 -0.55 8.37 8.78 2k52A4 LEU 33 HA 0.11 0.17 0.96 -0.75 4.35 4.85 2k52A4 LEU 33 HB2 0.24 0.01 -0.05 -0.04 1.64 1.80 2k52A4 LEU 33 HB3 0.07 -0.02 0.18 -0.04 1.64 1.83 2k52A4 LEU 33 HG 0.06 -0.00 -0.33 -0.04 1.64 1.32 2k52A4 LEU 33 HD13 0.13 0.02 -0.27 -0.04 0.93 0.77 2k52A4 LEU 33 HD23 0.08 -0.01 -0.18 -0.04 0.89 0.74 2k52A4 ARG 34 H 0.02 0.29 0.21 -0.55 8.46 8.42 2k52A4 ARG 34 HA -0.02 0.21 0.74 -0.75 4.34 4.52 2k52A4 ARG 34 HB2 0.00 -0.03 0.14 -0.04 1.90 1.97 2k52A4 ARG 34 HB3 0.00 0.01 0.10 -0.04 1.80 1.87 2k52A4 ARG 34 HG2 -0.00 0.23 0.01 -0.04 1.67 1.87 2k52A4 ARG 34 HG3 -0.03 -0.03 -0.06 -0.04 1.67 1.51 2k52A4 ARG 34 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.18 2k52A4 ARG 34 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 2k52A4 PRO 35 HA -0.01 0.05 0.30 -0.51 4.44 4.27 2k52A4 PRO 35 HB2 -0.01 0.07 0.02 -0.04 2.28 2.33 2k52A4 PRO 35 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 2k52A4 PRO 35 HG2 -0.01 0.10 0.01 -0.04 2.03 2.10 2k52A4 PRO 35 HG3 -0.02 -0.01 0.05 -0.04 2.03 2.01 2k52A4 PRO 35 HD2 0.00 0.15 0.12 -0.04 3.68 3.90 2k52A4 PRO 35 HD3 -0.02 0.16 0.09 -0.04 3.65 3.85 2k52A4 ARG 36 H 0.00 0.09 -0.28 -0.55 8.46 7.72 2k52A4 ARG 36 HA -0.00 0.17 0.48 -0.75 4.34 4.23 2k52A4 ARG 36 HB2 0.00 -0.01 0.02 -0.04 1.90 1.87 2k52A4 ARG 36 HB3 0.00 0.05 0.12 -0.04 1.80 1.93 2k52A4 ARG 36 HG2 -0.00 0.03 -0.01 -0.04 1.67 1.65 2k52A4 ARG 36 HG3 0.00 -0.05 0.03 -0.04 1.67 1.61 2k52A4 ARG 36 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 2k52A4 ARG 36 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 2k52A4 ASP 37 H 0.01 0.34 -0.28 -0.55 8.40 7.92 2k52A4 ASP 37 HA 0.02 0.18 0.79 -0.75 4.63 4.87 2k52A4 ASP 37 HB2 0.04 0.08 0.23 -0.04 2.71 3.03 2k52A4 ASP 37 HB3 0.04 -0.13 0.39 -0.04 2.70 2.96 2k52A4 MET 38 H 0.01 0.26 -0.39 -0.55 8.47 7.80 2k52A4 MET 38 HA 0.05 -0.03 0.69 -0.75 4.52 4.47 2k52A4 MET 38 HB2 -0.04 0.19 0.10 -0.04 2.15 2.35 2k52A4 MET 38 HB3 -0.11 -0.03 0.07 -0.04 2.03 1.91 2k52A4 MET 38 HG2 0.00 0.06 -0.11 -0.04 2.63 2.55 2k52A4 MET 38 HG3 -0.03 -0.03 -0.05 -0.04 2.56 2.41 2k52A4 MET 38 HE3 -0.05 -0.04 -0.08 -0.04 2.10 1.89 2k52A4 ILE 39 H -0.23 -0.02 0.16 -0.55 8.25 7.61 2k52A4 ILE 39 HA -0.03 0.27 0.87 -0.75 4.18 4.54 2k52A4 ILE 39 HB -0.06 -0.17 0.14 -0.04 1.89 1.76 2k52A4 ILE 39 HG12 0.21 0.06 -0.04 -0.04 1.49 1.68 2k52A4 ILE 39 HG13 0.20 -0.01 -0.01 -0.04 1.21 1.35 2k52A4 ILE 39 HG23 0.02 0.01 -0.10 -0.04 0.93 0.82 2k52A4 ILE 39 HD13 0.05 0.03 -0.08 -0.04 0.88 0.84 2k52A4 SER 40 H -0.50 0.03 0.14 -0.55 8.46 7.59 2k52A4 SER 40 HA -0.11 0.27 0.79 -0.75 4.49 4.68 2k52A4 SER 40 HB2 -0.19 -0.02 0.01 -0.04 3.95 3.72 2k52A4 SER 40 HB3 -0.09 0.03 0.11 -0.04 3.93 3.93 2k52A4 LEU 41 H -0.37 -0.02 -0.03 -0.55 8.37 7.41 2k52A4 LEU 41 HA -0.13 0.21 0.90 -0.75 4.35 4.58 2k52A4 LEU 41 HB2 -0.29 -0.07 0.03 -0.04 1.64 1.27 2k52A4 LEU 41 HB3 -0.10 0.06 -0.12 -0.04 1.64 1.45 2k52A4 LEU 41 HG -0.34 -0.09 -0.20 -0.04 1.64 0.97 2k52A4 LEU 41 HD13 0.05 0.01 -0.08 -0.04 0.93 0.87 2k52A4 LEU 41 HD23 -0.06 0.06 -0.08 -0.04 0.89 0.77 2k52A4 ARG 42 H -0.06 0.20 0.10 -0.55 8.46 8.15 2k52A4 ARG 42 HA -0.05 0.22 0.79 -0.75 4.34 4.54 2k52A4 ARG 42 HB2 -0.04 0.03 0.05 -0.04 1.90 1.90 2k52A4 ARG 42 HB3 -0.03 -0.10 0.04 -0.04 1.80 1.67 2k52A4 ARG 42 HG2 -0.05 0.03 -0.25 -0.04 1.67 1.36 2k52A4 ARG 42 HG3 -0.03 0.05 -0.06 -0.04 1.67 1.59 2k52A4 ARG 42 HD2 -0.04 0.03 -0.03 -0.04 3.22 3.14 2k52A4 ARG 42 HD3 -0.03 0.08 -0.10 -0.04 3.22 3.13 2k52A4 LEU 43 H -0.03 0.24 0.12 -0.55 8.37 8.15 2k52A4 LEU 43 HA -0.02 0.08 0.41 -0.75 4.35 4.07 2k52A4 LEU 43 HB2 -0.03 0.02 0.05 -0.04 1.64 1.64 2k52A4 LEU 43 HB3 -0.03 0.07 0.03 -0.04 1.64 1.66 2k52A4 LEU 43 HG -0.03 -0.02 0.07 -0.04 1.64 1.62 2k52A4 LEU 43 HD13 -0.05 0.03 0.00 -0.04 0.93 0.87 2k52A4 LEU 43 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.76 2k52A4 GLU 44 H -0.02 0.01 -0.37 -0.55 8.60 7.67 2k52A4 GLU 44 HA -0.02 0.13 0.30 -0.75 4.29 3.95 2k52A4 GLU 44 HB2 -0.02 -0.01 -0.07 -0.04 2.09 1.96 2k52A4 GLU 44 HB3 -0.01 0.06 0.06 -0.04 1.99 2.06 2k52A4 GLU 44 HG2 -0.02 0.06 -0.01 -0.04 2.34 2.33 2k52A4 GLU 44 HG3 -0.02 -0.15 0.03 -0.04 2.34 2.15 2k52A4 ASN 45 H -0.02 0.28 -0.65 -0.55 8.53 7.59 2k52A4 ASN 45 HA -0.01 0.19 0.81 -0.75 4.76 5.00 2k52A4 ASN 45 HB2 -0.03 0.02 0.02 -0.04 2.88 2.86 2k52A4 ASN 45 HB3 -0.02 0.00 0.06 -0.04 2.79 2.79 2k52A4 ASN 45 HD21 -0.04 -0.06 0.07 -0.04 7.03 6.96 2k52A4 ASN 45 HD22 -0.03 0.03 -0.02 -0.04 7.74 7.68 2k52A4 LEU 46 H -0.01 0.11 -0.10 -0.55 8.37 7.82 2k52A4 LEU 46 HA 0.00 0.02 0.43 -0.75 4.35 4.04 2k52A4 LEU 46 HB2 -0.00 0.04 0.07 -0.04 1.64 1.70 2k52A4 LEU 46 HB3 0.01 -0.00 -0.04 -0.04 1.64 1.57 2k52A4 LEU 46 HG -0.02 0.18 -0.12 -0.04 1.64 1.64 2k52A4 LEU 46 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.70 2k52A4 LEU 46 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.66 2k52A4 ASN 47 H 0.01 0.11 0.17 -0.55 8.53 8.27 2k52A4 ASN 47 HA 0.00 0.20 0.81 -0.75 4.76 5.02 2k52A4 ASN 47 HB2 0.01 -0.03 -0.08 -0.04 2.88 2.74 2k52A4 ASN 47 HB3 0.00 0.01 0.03 -0.04 2.79 2.80 2k52A4 ASN 47 HD21 0.00 -0.13 0.01 -0.04 7.03 6.87 2k52A4 ASN 47 HD22 -0.00 0.11 -0.05 -0.04 7.74 7.76 2k52A4 VAL 48 H 0.01 0.15 0.06 -0.55 8.24 7.91 2k52A4 VAL 48 HA 0.02 0.16 0.39 -0.75 4.13 3.95 2k52A4 VAL 48 HB 0.01 -0.05 0.18 -0.04 2.12 2.22 2k52A4 VAL 48 HG13 0.02 0.01 0.03 -0.04 0.97 0.98 2k52A4 VAL 48 HG23 0.01 0.00 0.00 -0.04 0.95 0.93 2k52A4 GLY 49 H 0.02 0.55 0.35 -0.55 8.43 8.80 2k52A4 GLY 49 HA2 0.01 -0.00 0.32 -0.51 4.01 3.83 2k52A4 GLY 49 HA3 0.01 0.19 0.86 -0.51 4.01 4.56 2k52A4 ASP 50 H 0.01 0.47 0.05 -0.55 8.40 8.39 2k52A4 ASP 50 HA 0.01 0.10 0.73 -0.75 4.63 4.72 2k52A4 ASP 50 HB2 0.02 0.05 0.23 -0.04 2.71 2.96 2k52A4 ASP 50 HB3 0.02 0.01 -0.04 -0.04 2.70 2.65 2k52A4 GLU 51 H 0.01 0.18 0.21 -0.55 8.60 8.46 2k52A4 GLU 51 HA -0.00 0.20 1.00 -0.75 4.29 4.74 2k52A4 GLU 51 HB2 0.00 -0.05 0.17 -0.04 2.09 2.17 2k52A4 GLU 51 HB3 -0.01 0.04 -0.02 -0.04 1.99 1.97 2k52A4 GLU 51 HG2 0.00 0.01 -0.12 -0.04 2.34 2.19 2k52A4 GLU 51 HG3 0.01 0.09 -0.02 -0.04 2.34 2.37 2k52A4 ILE 52 H -0.02 0.53 0.24 -0.55 8.25 8.44 2k52A4 ILE 52 HA 0.01 0.15 0.91 -0.75 4.18 4.49 2k52A4 ILE 52 HB -0.01 -0.03 -0.08 -0.04 1.89 1.73 2k52A4 ILE 52 HG12 0.08 0.06 -0.25 -0.04 1.49 1.33 2k52A4 ILE 52 HG13 0.03 0.02 -0.44 -0.04 1.21 0.78 2k52A4 ILE 52 HG23 0.10 0.01 -0.21 -0.04 0.93 0.78 2k52A4 ILE 52 HD13 0.07 -0.02 -0.16 -0.04 0.88 0.74 2k52A4 ILE 53 H -0.10 0.17 0.14 -0.55 8.25 7.91 2k52A4 ILE 53 HA -0.11 0.07 0.78 -0.75 4.18 4.16 2k52A4 ILE 53 HB -0.19 0.00 0.22 -0.04 1.89 1.89 2k52A4 ILE 53 HG12 -0.05 0.01 -0.02 -0.04 1.49 1.39 2k52A4 ILE 53 HG13 -0.06 -0.02 0.03 -0.04 1.21 1.12 2k52A4 ILE 53 HG23 -0.10 0.00 -0.16 -0.04 0.93 0.63 2k52A4 ILE 53 HD13 -0.04 0.01 0.02 -0.04 0.88 0.83 2k52A4 VAL 54 H -0.19 0.55 0.33 -0.55 8.24 8.38 2k52A4 VAL 54 HA -0.25 0.16 1.06 -0.75 4.13 4.35 2k52A4 VAL 54 HB -0.17 -0.06 0.04 -0.04 2.12 1.89 2k52A4 VAL 54 HG13 -0.11 -0.03 -0.38 -0.04 0.97 0.41 2k52A4 VAL 54 HG23 -0.71 0.00 -0.12 -0.04 0.95 0.08 2k52A4 GLN 55 H -0.18 0.57 0.33 -0.55 8.47 8.64 2k52A4 GLN 55 HA -0.26 0.22 1.08 -0.75 4.36 4.65 2k52A4 GLN 55 HB2 -0.74 -0.02 -0.05 -0.04 2.15 1.30 2k52A4 GLN 55 HB3 -0.23 -0.06 0.09 -0.04 2.02 1.78 2k52A4 GLN 55 HG2 -0.08 -0.05 -0.48 -0.04 2.40 1.75 2k52A4 GLN 55 HG3 -0.31 0.11 -0.34 -0.04 2.39 1.82 2k52A4 GLN 55 HE21 0.22 0.14 -0.22 -0.04 6.97 7.07 2k52A4 GLN 55 HE22 0.14 -0.03 -0.08 -0.04 7.69 7.68 2k52A4 ALA 56 H 0.08 0.54 0.20 -0.55 8.40 8.68 2k52A4 ALA 56 HA 0.39 0.23 0.65 -0.75 4.34 4.85 2k52A4 ALA 56 HB3 0.29 -0.00 -0.00 -0.04 1.41 1.66 2k52A4 ILE 57 H 0.10 0.59 0.32 -0.55 8.25 8.72 2k52A4 ILE 57 HA 0.04 0.01 0.33 -0.75 4.18 3.81 2k52A4 ILE 57 HB 0.02 -0.13 0.17 -0.04 1.89 1.90 2k52A4 ILE 57 HG12 0.02 -0.01 -0.04 -0.04 1.49 1.41 2k52A4 ILE 57 HG13 0.05 0.16 -0.07 -0.04 1.21 1.31 2k52A4 ILE 57 HG23 0.02 0.00 -0.09 -0.04 0.93 0.81 2k52A4 ILE 57 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.75 2k52A4 ASP 58 H 0.01 0.15 0.17 -0.55 8.40 8.17 2k52A4 ASP 58 HA 0.03 0.18 0.85 -0.75 4.63 4.93 2k52A4 ASP 58 HB2 -0.00 -0.05 0.04 -0.04 2.71 2.66 2k52A4 ASP 58 HB3 0.00 0.04 -0.03 -0.04 2.70 2.67 2k52A4 VAL 59 H 0.02 0.21 0.10 -0.55 8.24 8.02 2k52A4 VAL 59 HA -0.01 0.13 0.97 -0.75 4.13 4.47 2k52A4 VAL 59 HB 0.02 -0.01 0.16 -0.04 2.12 2.26 2k52A4 VAL 59 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 2k52A4 VAL 59 HG23 0.05 0.04 -0.33 -0.04 0.95 0.68 2k52A4 ARG 60 H -0.02 0.66 0.20 -0.55 8.46 8.74 2k52A4 ARG 60 HA -0.00 0.15 0.69 -0.75 4.34 4.42 2k52A4 ARG 60 HB2 -0.02 -0.05 0.25 -0.04 1.90 2.04 2k52A4 ARG 60 HB3 -0.01 -0.09 0.06 -0.04 1.80 1.72 2k52A4 ARG 60 HG2 -0.01 -0.01 -0.09 -0.04 1.67 1.52 2k52A4 ARG 60 HG3 -0.03 0.09 -0.04 -0.04 1.67 1.66 2k52A4 ARG 60 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 2k52A4 ARG 60 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2k52A4 PRO 61 HA 0.00 0.13 0.29 -0.51 4.44 4.35 2k52A4 PRO 61 HB2 0.00 -0.05 0.16 -0.04 2.28 2.35 2k52A4 PRO 61 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 2k52A4 PRO 61 HG2 0.00 0.04 0.14 -0.04 2.03 2.16 2k52A4 PRO 61 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 2k52A4 PRO 61 HD2 0.00 -0.00 0.26 -0.04 3.68 3.90 2k52A4 PRO 61 HD3 0.00 0.62 0.49 -0.04 3.65 4.72 2k52A4 GLU 62 H -0.00 0.15 0.06 -0.55 8.60 8.27 2k52A4 GLU 62 HA -0.00 0.11 0.37 -0.75 4.29 4.02 2k52A4 GLU 62 HB2 -0.00 0.05 0.04 -0.04 2.09 2.14 2k52A4 GLU 62 HB3 -0.00 0.01 0.11 -0.04 1.99 2.07 2k52A4 GLU 62 HG2 -0.00 -0.09 0.06 -0.04 2.34 2.26 2k52A4 GLU 62 HG3 -0.01 0.06 -0.16 -0.04 2.34 2.20 2k52A4 LYS 63 H -0.01 -0.02 -0.50 -0.55 8.42 7.34 2k52A4 LYS 63 HA -0.01 0.13 0.47 -0.75 4.32 4.16 2k52A4 LYS 63 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.81 2k52A4 LYS 63 HB3 -0.01 0.03 0.05 -0.04 1.79 1.81 2k52A4 LYS 63 HG2 -0.01 -0.09 -0.04 -0.04 1.46 1.28 2k52A4 LYS 63 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.41 2k52A4 LYS 63 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.65 2k52A4 LYS 63 HD3 -0.01 0.02 -0.17 -0.04 1.68 1.48 2k52A4 LYS 63 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.91 2k52A4 LYS 63 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2k52A4 ARG 64 H -0.00 0.27 -0.40 -0.55 8.46 7.78 2k52A4 ARG 64 HA 0.00 0.06 0.30 -0.75 4.34 3.95 2k52A4 ARG 64 HB2 0.01 0.18 -0.01 -0.04 1.90 2.04 2k52A4 ARG 64 HB3 0.01 -0.08 0.19 -0.04 1.80 1.88 2k52A4 ARG 64 HG2 0.00 -0.01 0.01 -0.04 1.67 1.63 2k52A4 ARG 64 HG3 0.00 0.10 -0.32 -0.04 1.67 1.41 2k52A4 ARG 64 HD2 -0.00 0.01 -0.08 -0.04 3.22 3.11 2k52A4 ARG 64 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12 2k52A4 GLU 65 H -0.01 0.21 -0.20 -0.55 8.60 8.06 2k52A4 GLU 65 HA -0.00 0.17 0.88 -0.75 4.29 4.59 2k52A4 GLU 65 HB2 -0.03 -0.09 -0.01 -0.04 2.09 1.92 2k52A4 GLU 65 HB3 -0.05 -0.03 -0.09 -0.04 1.99 1.78 2k52A4 GLU 65 HG2 0.04 0.02 -0.13 -0.04 2.34 2.23 2k52A4 GLU 65 HG3 0.01 0.29 -0.37 -0.04 2.34 2.23 2k52A4 ILE 66 H -0.13 0.22 0.20 -0.55 8.25 7.99 2k52A4 ILE 66 HA -0.11 0.19 1.12 -0.75 4.18 4.62 2k52A4 ILE 66 HB -0.33 -0.04 0.19 -0.04 1.89 1.68 2k52A4 ILE 66 HG12 -0.03 -0.07 -0.07 -0.04 1.49 1.29 2k52A4 ILE 66 HG13 -0.04 0.04 -0.14 -0.04 1.21 1.03 2k52A4 ILE 66 HG23 -0.10 0.01 -0.24 -0.04 0.93 0.56 2k52A4 ILE 66 HD13 0.04 0.02 -0.12 -0.04 0.88 0.78 2k52A4 ASP 67 H -0.12 0.67 0.30 -0.55 8.40 8.70 2k52A4 ASP 67 HA -0.19 0.15 0.62 -0.75 4.63 4.46 2k52A4 ASP 67 HB2 -0.03 -0.36 0.29 -0.04 2.71 2.58 2k52A4 ASP 67 HB3 -0.03 0.08 0.10 -0.04 2.70 2.81 2k52A4 PHE 68 H -0.08 0.49 0.45 -0.55 8.34 8.64 2k52A4 PHE 68 HA -0.01 0.29 0.98 -0.75 4.62 5.11 2k52A4 PHE 68 HB2 -0.01 -0.03 -0.07 -0.04 3.15 3.00 2k52A4 PHE 68 HB3 -0.01 -0.01 -0.09 -0.04 3.06 2.91 2k52A4 PHE 68 HD2 0.01 0.03 -0.34 -0.04 7.28 6.94 2k52A4 PHE 68 HE2 0.04 0.15 -0.18 -0.04 7.38 7.35 2k52A4 PHE 68 HZ 0.03 -0.01 -0.24 -0.04 7.32 7.06 2k52A4 LYS 69 H 0.10 0.37 0.31 -0.55 8.42 8.65 2k52A4 LYS 69 HA 0.07 0.14 0.78 -0.75 4.32 4.56 2k52A4 LYS 69 HB2 0.02 -0.01 -0.01 -0.04 1.87 1.83 2k52A4 LYS 69 HB3 -0.03 -0.04 0.08 -0.04 1.79 1.76 2k52A4 LYS 69 HG2 0.02 0.14 -0.10 -0.04 1.46 1.48 2k52A4 LYS 69 HG3 0.03 0.02 0.20 -0.04 1.46 1.67 2k52A4 LYS 69 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 2k52A4 LYS 69 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 2k52A4 LYS 69 HE2 -0.07 -0.05 -0.08 -0.04 2.99 2.75 2k52A4 LYS 69 HE3 -0.07 0.02 -0.19 -0.04 2.99 2.70 2k52A4 TYR 70 H 0.13 0.78 0.26 -0.55 8.29 8.90 2k52A4 TYR 70 HA -0.06 0.12 0.77 -0.75 4.56 4.63 2k52A4 TYR 70 HB2 -0.02 -0.02 0.08 -0.04 3.06 3.06 2k52A4 TYR 70 HB3 -0.02 -0.04 0.31 -0.04 2.98 3.18 2k52A4 TYR 70 HD2 -0.03 0.02 -0.18 -0.04 7.15 6.92 2k52A4 TYR 70 HE2 -0.02 0.01 -0.09 -0.04 6.85 6.71 2k52A4 ILE 71 H -0.48 0.34 0.28 -0.55 8.25 7.85 2k52A4 ILE 71 HA -0.10 0.24 0.82 -0.75 4.18 4.39 2k52A4 ILE 71 HB -0.19 0.02 -0.16 -0.04 1.89 1.52 2k52A4 ILE 71 HG12 -0.36 0.04 0.04 -0.04 1.49 1.17 2k52A4 ILE 71 HG13 -0.28 -0.05 -0.03 -0.04 1.21 0.81 2k52A4 ILE 71 HG23 -0.36 0.01 -0.18 -0.04 0.93 0.36 2k52A4 ILE 71 HD13 -0.59 -0.00 -0.27 -0.04 0.88 -0.02 2k52A4 PRO 72 HA 0.00 0.09 0.59 -0.51 4.44 4.62 2k52A4 PRO 72 HB2 0.04 0.01 0.08 -0.04 2.28 2.37 2k52A4 PRO 72 HB3 0.10 0.02 0.07 -0.04 2.02 2.17 2k52A4 PRO 72 HG2 0.03 -0.00 0.15 -0.04 2.03 2.16 2k52A4 PRO 72 HG3 0.05 0.06 0.08 -0.04 2.03 2.19 2k52A4 PRO 72 HD2 -0.00 0.09 0.19 -0.04 3.68 3.91 2k52A4 PRO 72 HD3 0.08 0.22 0.15 -0.04 3.65 4.06 2k52A4 LEU 73 H -0.07 0.31 0.07 -0.55 8.37 8.13 2k52A4 LEU 73 HA 0.04 0.02 0.40 -0.75 4.35 4.06 2k52A4 LEU 73 HB2 -0.03 0.05 0.09 -0.04 1.64 1.70 2k52A4 LEU 73 HB3 -0.01 0.00 0.20 -0.04 1.64 1.78 2k52A4 LEU 73 HG 0.08 -0.01 -0.03 -0.04 1.64 1.64 2k52A4 LEU 73 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2k52A4 LEU 73 HD23 0.01 0.00 -0.15 -0.04 0.89 0.71 2k52A4 GLU 74 H 0.03 0.27 0.20 -0.55 8.60 8.56 2k52A4 GLU 74 HA 0.01 0.19 0.60 -0.75 4.29 4.34 2k52A4 GLU 74 HB2 0.01 -0.01 0.01 -0.04 2.09 2.06 2k52A4 GLU 74 HB3 0.02 0.01 -0.26 -0.04 1.99 1.72 2k52A4 GLU 74 HG2 0.02 0.34 -0.04 -0.04 2.34 2.63 2k52A4 GLU 74 HG3 0.02 -0.03 0.04 -0.04 2.34 2.34