============================================================================= 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 5.399 10.392 -6.189 -99.200 -91.000 TYR 9 0.840 -0.543 10.912 0.381 -99.200 -91.000 TYR 19 0.840 -5.169 -11.042 -0.785 -99.200 -91.000 PHE 22 1.000 -5.590 -6.057 2.696 -99.200 -91.000 PHE 68 1.000 -1.594 2.680 -0.449 -99.200 -91.000 TYR 70 0.840 9.619 -0.266 -3.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k52A17 MET 1 HA 0.01 -0.07 0.18 -0.75 4.52 3.89 2k52A17 MET 1 HB2 -0.01 -0.00 0.00 -0.04 2.15 2.10 2k52A17 MET 1 HB3 -0.03 -0.04 -0.02 -0.04 2.03 1.90 2k52A17 MET 1 HG2 -0.11 -0.01 -0.40 -0.04 2.63 2.06 2k52A17 MET 1 HG3 -0.06 0.02 -0.09 -0.04 2.56 2.39 2k52A17 MET 1 HE3 -0.34 0.02 -0.18 -0.04 2.10 1.56 2k52A17 ASP 2 H 0.04 0.17 0.05 -0.55 8.40 8.11 2k52A17 ASP 2 HA 0.00 0.15 0.77 -0.75 4.63 4.80 2k52A17 ASP 2 HB2 0.02 0.07 -0.16 -0.04 2.71 2.61 2k52A17 ASP 2 HB3 0.05 -0.04 0.02 -0.04 2.70 2.68 2k52A17 VAL 3 H 0.01 0.19 0.05 -0.55 8.24 7.95 2k52A17 VAL 3 HA 0.20 0.13 0.76 -0.75 4.13 4.46 2k52A17 VAL 3 HB 0.04 -0.01 0.04 -0.04 2.12 2.16 2k52A17 VAL 3 HG13 0.25 0.00 -0.22 -0.04 0.97 0.96 2k52A17 VAL 3 HG23 -0.27 0.01 -0.18 -0.04 0.95 0.47 2k52A17 GLU 4 H 0.24 0.17 0.15 -0.55 8.60 8.60 2k52A17 GLU 4 HA 0.08 0.23 0.88 -0.75 4.29 4.72 2k52A17 GLU 4 HB2 0.10 -0.05 0.03 -0.04 2.09 2.12 2k52A17 GLU 4 HB3 0.07 0.09 -0.03 -0.04 1.99 2.08 2k52A17 GLU 4 HG2 0.06 0.04 -0.08 -0.04 2.34 2.32 2k52A17 GLU 4 HG3 0.08 -0.02 -0.26 -0.04 2.34 2.10 2k52A17 PRO 5 HA 0.09 0.09 0.22 -0.51 4.44 4.33 2k52A17 PRO 5 HB2 0.04 0.13 0.22 -0.04 2.28 2.63 2k52A17 PRO 5 HB3 0.04 -0.23 0.20 -0.04 2.02 1.99 2k52A17 PRO 5 HG2 0.04 0.05 0.19 -0.04 2.03 2.27 2k52A17 PRO 5 HG3 0.03 0.01 0.18 -0.04 2.03 2.21 2k52A17 PRO 5 HD2 0.05 0.09 0.23 -0.04 3.68 4.02 2k52A17 PRO 5 HD3 0.05 0.12 0.22 -0.04 3.65 4.00 2k52A17 GLY 6 H 0.11 0.44 0.43 -0.55 8.43 8.86 2k52A17 GLY 6 HA2 0.09 -0.02 0.32 -0.51 4.01 3.90 2k52A17 GLY 6 HA3 0.09 0.13 0.83 -0.51 4.01 4.55 2k52A17 LYS 7 H 0.13 0.46 0.17 -0.55 8.42 8.63 2k52A17 LYS 7 HA 0.08 0.07 0.50 -0.75 4.32 4.22 2k52A17 LYS 7 HB2 0.18 -0.03 0.14 -0.04 1.87 2.11 2k52A17 LYS 7 HB3 -0.31 0.05 0.06 -0.04 1.79 1.55 2k52A17 LYS 7 HG2 0.09 0.06 -0.03 -0.04 1.46 1.55 2k52A17 LYS 7 HG3 0.13 -0.08 0.09 -0.04 1.46 1.57 2k52A17 LYS 7 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 2k52A17 LYS 7 HD3 -0.06 0.01 0.03 -0.04 1.68 1.62 2k52A17 LYS 7 HE2 0.02 0.05 -0.31 -0.04 2.99 2.71 2k52A17 LYS 7 HE3 0.03 0.02 -0.22 -0.04 2.99 2.79 2k52A17 PHE 8 H 0.05 0.13 0.20 -0.55 8.34 8.17 2k52A17 PHE 8 HA -0.14 0.17 0.81 -0.75 4.62 4.72 2k52A17 PHE 8 HB2 -0.18 -0.03 0.16 -0.04 3.15 3.06 2k52A17 PHE 8 HB3 -0.13 0.03 -0.04 -0.04 3.06 2.87 2k52A17 PHE 8 HD2 -0.09 -0.08 -0.11 -0.04 7.28 6.96 2k52A17 PHE 8 HE2 -0.05 0.05 -0.01 -0.04 7.38 7.34 2k52A17 PHE 8 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.22 2k52A17 TYR 9 H -0.02 0.73 0.38 -0.55 8.29 8.82 2k52A17 TYR 9 HA 0.00 0.14 0.81 -0.75 4.56 4.76 2k52A17 TYR 9 HB2 -0.12 -0.03 -0.10 -0.04 3.06 2.78 2k52A17 TYR 9 HB3 -0.06 0.06 -0.02 -0.04 2.98 2.92 2k52A17 TYR 9 HD2 0.03 0.00 -0.09 -0.04 7.15 7.05 2k52A17 TYR 9 HE2 0.05 -0.05 -0.02 -0.04 6.85 6.78 2k52A17 LYS 10 H 0.11 0.19 0.14 -0.55 8.42 8.31 2k52A17 LYS 10 HA -0.05 0.17 0.99 -0.75 4.32 4.68 2k52A17 LYS 10 HB2 0.00 -0.03 -0.03 -0.04 1.87 1.77 2k52A17 LYS 10 HB3 0.02 -0.00 0.11 -0.04 1.79 1.87 2k52A17 LYS 10 HG2 -0.01 0.03 -0.43 -0.04 1.46 1.01 2k52A17 LYS 10 HG3 -0.02 -0.01 -0.42 -0.04 1.46 0.97 2k52A17 LYS 10 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.56 2k52A17 LYS 10 HD3 -0.00 0.01 -0.14 -0.04 1.68 1.51 2k52A17 LYS 10 HE2 -0.01 0.01 -0.11 -0.04 2.99 2.84 2k52A17 LYS 10 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 2k52A17 GLY 11 H -0.10 0.68 0.24 -0.55 8.43 8.72 2k52A17 GLY 11 HA2 -0.05 0.28 0.91 -0.51 4.01 4.64 2k52A17 GLY 11 HA3 -0.14 -0.07 0.03 -0.51 4.01 3.33 2k52A17 VAL 12 H 0.00 0.62 0.20 -0.55 8.24 8.52 2k52A17 VAL 12 HA 0.01 0.34 0.98 -0.75 4.13 4.71 2k52A17 VAL 12 HB 0.01 0.00 -0.12 -0.04 2.12 1.97 2k52A17 VAL 12 HG13 0.02 0.03 -0.02 -0.04 0.97 0.96 2k52A17 VAL 12 HG23 0.02 0.03 -0.29 -0.04 0.95 0.67 2k52A17 VAL 13 H 0.03 0.64 0.19 -0.55 8.24 8.54 2k52A17 VAL 13 HA 0.07 0.08 0.52 -0.75 4.13 4.04 2k52A17 VAL 13 HB 0.03 -0.11 0.30 -0.04 2.12 2.30 2k52A17 VAL 13 HG13 0.04 -0.01 -0.35 -0.04 0.97 0.60 2k52A17 VAL 13 HG23 0.03 0.06 0.01 -0.04 0.95 1.01 2k52A17 THR 14 H 0.10 0.68 0.49 -0.55 8.28 9.00 2k52A17 THR 14 HA 0.04 0.10 0.63 -0.75 4.39 4.41 2k52A17 THR 14 HB 0.03 -0.02 0.03 -0.04 4.32 4.33 2k52A17 THR 14 HG23 0.06 0.01 0.04 -0.04 1.22 1.28 2k52A17 ARG 15 H 0.11 0.30 0.24 -0.55 8.46 8.56 2k52A17 ARG 15 HA 0.04 0.13 0.61 -0.75 4.34 4.36 2k52A17 ARG 15 HB2 0.04 0.06 0.04 -0.04 1.90 1.99 2k52A17 ARG 15 HB3 0.02 0.14 -0.07 -0.04 1.80 1.85 2k52A17 ARG 15 HG2 0.06 -0.04 -0.05 -0.04 1.67 1.59 2k52A17 ARG 15 HG3 0.21 -0.10 -0.05 -0.04 1.67 1.70 2k52A17 ARG 15 HD2 -0.03 0.02 -0.07 -0.04 3.22 3.10 2k52A17 ARG 15 HD3 -0.07 0.05 -0.06 -0.04 3.22 3.10 2k52A17 ILE 16 H 0.02 0.19 0.15 -0.55 8.25 8.06 2k52A17 ILE 16 HA -0.01 0.08 0.88 -0.75 4.18 4.37 2k52A17 ILE 16 HB -0.01 -0.01 0.12 -0.04 1.89 1.94 2k52A17 ILE 16 HG12 0.01 -0.12 -0.14 -0.04 1.49 1.19 2k52A17 ILE 16 HG13 -0.00 0.17 -0.07 -0.04 1.21 1.26 2k52A17 ILE 16 HG23 -0.04 0.02 -0.07 -0.04 0.93 0.80 2k52A17 ILE 16 HD13 -0.00 -0.01 -0.28 -0.04 0.88 0.55 2k52A17 GLU 17 H -0.13 0.57 0.47 -0.55 8.60 8.96 2k52A17 GLU 17 HA -0.13 0.21 0.93 -0.75 4.29 4.54 2k52A17 GLU 17 HB2 -0.68 0.14 0.05 -0.04 2.09 1.56 2k52A17 GLU 17 HB3 -1.06 -0.12 0.12 -0.04 1.99 0.89 2k52A17 GLU 17 HG2 0.10 -0.03 -0.42 -0.04 2.34 1.95 2k52A17 GLU 17 HG3 0.25 0.00 -0.11 -0.04 2.34 2.43 2k52A17 LYS 18 H -0.18 0.20 0.16 -0.55 8.42 8.03 2k52A17 LYS 18 HA -0.05 0.16 0.52 -0.75 4.32 4.20 2k52A17 LYS 18 HB2 0.10 0.01 0.09 -0.04 1.87 2.02 2k52A17 LYS 18 HB3 0.04 0.03 0.18 -0.04 1.79 2.01 2k52A17 LYS 18 HG2 -0.00 0.04 0.01 -0.04 1.46 1.47 2k52A17 LYS 18 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 2k52A17 LYS 18 HD2 0.06 -0.00 0.03 -0.04 1.69 1.74 2k52A17 LYS 18 HD3 0.03 0.01 0.04 -0.04 1.68 1.71 2k52A17 LYS 18 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 2k52A17 LYS 18 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 2k52A17 TYR 19 H -0.57 0.01 -0.49 -0.55 8.29 6.68 2k52A17 TYR 19 HA -0.02 0.20 0.76 -0.75 4.56 4.75 2k52A17 TYR 19 HB2 -0.03 0.00 0.13 -0.04 3.06 3.12 2k52A17 TYR 19 HB3 -0.01 0.06 -0.05 -0.04 2.98 2.94 2k52A17 TYR 19 HD2 -0.04 0.00 -0.20 -0.04 7.15 6.87 2k52A17 TYR 19 HE2 0.01 0.02 -0.08 -0.04 6.85 6.75 2k52A17 GLY 20 H -0.25 0.26 -0.04 -0.55 8.43 7.85 2k52A17 GLY 20 HA2 -0.09 0.00 0.42 -0.51 4.01 3.83 2k52A17 GLY 20 HA3 -0.12 0.19 0.69 -0.51 4.01 4.25 2k52A17 ALA 21 H -0.11 0.80 0.35 -0.55 8.40 8.89 2k52A17 ALA 21 HA -0.07 0.15 1.12 -0.75 4.34 4.78 2k52A17 ALA 21 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.36 2k52A17 PHE 22 H 0.17 0.47 0.28 -0.55 8.34 8.70 2k52A17 PHE 22 HA 0.05 0.09 0.83 -0.75 4.62 4.83 2k52A17 PHE 22 HB2 0.01 -0.05 0.23 -0.04 3.15 3.31 2k52A17 PHE 22 HB3 0.03 0.07 0.07 -0.04 3.06 3.19 2k52A17 PHE 22 HD2 -0.00 0.09 -0.03 -0.04 7.28 7.30 2k52A17 PHE 22 HE2 0.08 -0.01 -0.11 -0.04 7.38 7.31 2k52A17 PHE 22 HZ 0.20 0.01 -0.09 -0.04 7.32 7.39 2k52A17 ILE 23 H 0.23 0.42 0.14 -0.55 8.25 8.49 2k52A17 ILE 23 HA 0.14 0.23 0.97 -0.75 4.18 4.76 2k52A17 ILE 23 HB 0.39 -0.06 -0.15 -0.04 1.89 2.03 2k52A17 ILE 23 HG12 0.08 0.00 -0.38 -0.04 1.49 1.15 2k52A17 ILE 23 HG13 0.12 0.06 -0.46 -0.04 1.21 0.89 2k52A17 ILE 23 HG23 -0.00 0.01 -0.53 -0.04 0.93 0.37 2k52A17 ILE 23 HD13 0.07 -0.00 -0.22 -0.04 0.88 0.69 2k52A17 ASN 24 H 0.10 0.53 0.27 -0.55 8.53 8.89 2k52A17 ASN 24 HA 0.16 0.14 1.06 -0.75 4.76 5.37 2k52A17 ASN 24 HB2 0.05 -0.03 0.15 -0.04 2.88 3.01 2k52A17 ASN 24 HB3 0.05 0.19 0.13 -0.04 2.79 3.12 2k52A17 ASN 24 HD21 0.03 0.00 -0.01 -0.04 7.03 7.01 2k52A17 ASN 24 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.68 2k52A17 LEU 25 H 0.10 0.25 0.05 -0.55 8.37 8.21 2k52A17 LEU 25 HA -0.06 0.13 0.60 -0.75 4.35 4.27 2k52A17 LEU 25 HB2 -0.09 -0.02 -0.07 -0.04 1.64 1.41 2k52A17 LEU 25 HB3 -0.16 0.04 -0.03 -0.04 1.64 1.44 2k52A17 LEU 25 HG 0.14 -0.00 -0.19 -0.04 1.64 1.54 2k52A17 LEU 25 HD13 -0.09 -0.00 -0.19 -0.04 0.93 0.60 2k52A17 LEU 25 HD23 -0.49 -0.02 -0.42 -0.04 0.89 -0.09 2k52A17 ASN 26 H 0.01 0.27 -0.05 -0.55 8.53 8.21 2k52A17 ASN 26 HA -0.01 0.16 0.55 -0.75 4.76 4.70 2k52A17 ASN 26 HB2 -0.05 0.25 -0.25 -0.04 2.88 2.79 2k52A17 ASN 26 HB3 -0.04 -0.06 -0.18 -0.04 2.79 2.47 2k52A17 ASN 26 HD21 -0.04 0.05 -0.12 -0.04 7.03 6.89 2k52A17 ASN 26 HD22 -0.01 0.07 -0.02 -0.04 7.74 7.73 2k52A17 GLU 27 H -0.00 0.21 0.12 -0.55 8.60 8.38 2k52A17 GLU 27 HA 0.00 0.09 0.36 -0.75 4.29 3.99 2k52A17 GLU 27 HB2 0.00 0.02 0.14 -0.04 2.09 2.20 2k52A17 GLU 27 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.02 2k52A17 GLU 27 HG2 -0.00 0.04 -0.13 -0.04 2.34 2.21 2k52A17 GLU 27 HG3 0.00 0.01 0.07 -0.04 2.34 2.38 2k52A17 GLN 28 H -0.01 -0.01 -0.51 -0.55 8.47 7.40 2k52A17 GLN 28 HA 0.00 0.23 0.82 -0.75 4.36 4.65 2k52A17 GLN 28 HB2 -0.01 0.01 -0.01 -0.04 2.15 2.10 2k52A17 GLN 28 HB3 -0.00 0.03 0.15 -0.04 2.02 2.15 2k52A17 GLN 28 HG2 -0.00 -0.12 -0.22 -0.04 2.40 2.02 2k52A17 GLN 28 HG3 -0.00 0.03 -0.03 -0.04 2.39 2.35 2k52A17 GLN 28 HE21 -0.00 -0.00 -0.00 -0.04 6.97 6.92 2k52A17 GLN 28 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 2k52A17 VAL 29 H 0.01 0.57 -0.20 -0.55 8.24 8.07 2k52A17 VAL 29 HA 0.01 0.21 0.92 -0.75 4.13 4.52 2k52A17 VAL 29 HB -0.01 -0.19 0.07 -0.04 2.12 1.96 2k52A17 VAL 29 HG13 0.05 0.00 -0.20 -0.04 0.97 0.78 2k52A17 VAL 29 HG23 -0.06 0.00 -0.29 -0.04 0.95 0.57 2k52A17 ARG 30 H 0.04 0.24 0.14 -0.55 8.46 8.33 2k52A17 ARG 30 HA 0.10 0.12 0.93 -0.75 4.34 4.73 2k52A17 ARG 30 HB2 0.03 0.01 -0.02 -0.04 1.90 1.88 2k52A17 ARG 30 HB3 0.03 0.15 0.18 -0.04 1.80 2.12 2k52A17 ARG 30 HG2 0.08 -0.07 -0.22 -0.04 1.67 1.42 2k52A17 ARG 30 HG3 0.09 -0.04 0.01 -0.04 1.67 1.68 2k52A17 ARG 30 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2k52A17 ARG 30 HD3 0.02 0.20 0.02 -0.04 3.22 3.42 2k52A17 GLY 31 H 0.18 0.33 0.26 -0.55 8.43 8.65 2k52A17 GLY 31 HA2 -0.23 -0.13 0.87 -0.51 4.01 4.01 2k52A17 GLY 31 HA3 -0.51 0.03 0.39 -0.51 4.01 3.41 2k52A17 LEU 32 H -0.58 0.75 0.38 -0.55 8.37 8.38 2k52A17 LEU 32 HA -0.14 0.06 0.96 -0.75 4.35 4.48 2k52A17 LEU 32 HB2 -0.29 0.04 -0.21 -0.04 1.64 1.14 2k52A17 LEU 32 HB3 -0.19 -0.01 -0.02 -0.04 1.64 1.37 2k52A17 LEU 32 HG -0.22 -0.02 -0.41 -0.04 1.64 0.95 2k52A17 LEU 32 HD13 -1.04 0.02 -0.32 -0.04 0.93 -0.44 2k52A17 LEU 32 HD23 -0.16 0.01 -0.16 -0.04 0.89 0.53 2k52A17 LEU 33 H -0.05 0.72 0.30 -0.55 8.37 8.79 2k52A17 LEU 33 HA 0.07 0.23 1.00 -0.75 4.35 4.88 2k52A17 LEU 33 HB2 0.21 -0.02 -0.09 -0.04 1.64 1.69 2k52A17 LEU 33 HB3 0.07 0.05 0.13 -0.04 1.64 1.84 2k52A17 LEU 33 HG 0.05 -0.02 -0.35 -0.04 1.64 1.28 2k52A17 LEU 33 HD13 0.12 -0.01 -0.24 -0.04 0.93 0.76 2k52A17 LEU 33 HD23 0.11 -0.01 -0.19 -0.04 0.89 0.76 2k52A17 ARG 34 H 0.01 0.29 0.22 -0.55 8.46 8.43 2k52A17 ARG 34 HA -0.03 0.22 1.02 -0.75 4.34 4.80 2k52A17 ARG 34 HB2 -0.01 -0.03 0.12 -0.04 1.90 1.94 2k52A17 ARG 34 HB3 0.00 0.05 0.13 -0.04 1.80 1.94 2k52A17 ARG 34 HG2 -0.01 0.20 -0.05 -0.04 1.67 1.77 2k52A17 ARG 34 HG3 -0.05 -0.09 -0.31 -0.04 1.67 1.17 2k52A17 ARG 34 HD2 -0.03 -0.01 -0.07 -0.04 3.22 3.07 2k52A17 ARG 34 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.11 2k52A17 PRO 35 HA -0.02 0.06 0.31 -0.51 4.44 4.28 2k52A17 PRO 35 HB2 -0.01 0.10 -0.01 -0.04 2.28 2.31 2k52A17 PRO 35 HB3 -0.02 -0.03 0.11 -0.04 2.02 2.05 2k52A17 PRO 35 HG2 0.01 0.05 0.07 -0.04 2.03 2.11 2k52A17 PRO 35 HG3 -0.00 0.06 -0.01 -0.04 2.03 2.03 2k52A17 PRO 35 HD2 0.00 0.30 0.20 -0.04 3.68 4.14 2k52A17 PRO 35 HD3 -0.02 0.07 0.07 -0.04 3.65 3.72 2k52A17 ARG 36 H -0.00 0.10 -0.23 -0.55 8.46 7.78 2k52A17 ARG 36 HA -0.00 0.12 0.45 -0.75 4.34 4.15 2k52A17 ARG 36 HB2 0.00 -0.03 0.04 -0.04 1.90 1.87 2k52A17 ARG 36 HB3 0.00 0.04 0.05 -0.04 1.80 1.86 2k52A17 ARG 36 HG2 -0.00 0.04 0.05 -0.04 1.67 1.72 2k52A17 ARG 36 HG3 0.00 -0.05 0.05 -0.04 1.67 1.63 2k52A17 ARG 36 HD2 0.00 0.01 0.02 -0.04 3.22 3.20 2k52A17 ARG 36 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 2k52A17 ASP 37 H 0.01 0.38 -0.27 -0.55 8.40 7.97 2k52A17 ASP 37 HA 0.03 0.18 0.70 -0.75 4.63 4.78 2k52A17 ASP 37 HB2 0.04 0.06 0.25 -0.04 2.71 3.02 2k52A17 ASP 37 HB3 0.05 -0.15 0.34 -0.04 2.70 2.90 2k52A17 MET 38 H -0.00 0.44 -0.39 -0.55 8.47 7.98 2k52A17 MET 38 HA -0.00 -0.05 0.75 -0.75 4.52 4.45 2k52A17 MET 38 HB2 -0.06 0.15 0.21 -0.04 2.15 2.42 2k52A17 MET 38 HB3 -0.15 0.13 0.00 -0.04 2.03 1.98 2k52A17 MET 38 HG2 -0.01 0.10 -0.31 -0.04 2.63 2.37 2k52A17 MET 38 HG3 -0.04 -0.09 -0.21 -0.04 2.56 2.18 2k52A17 MET 38 HE3 -0.09 -0.01 -0.19 -0.04 2.10 1.78 2k52A17 ILE 39 H -0.11 0.08 0.17 -0.55 8.25 7.84 2k52A17 ILE 39 HA -0.03 0.20 0.61 -0.75 4.18 4.20 2k52A17 ILE 39 HB 0.21 -0.17 0.12 -0.04 1.89 2.02 2k52A17 ILE 39 HG12 0.18 0.22 0.08 -0.04 1.49 1.92 2k52A17 ILE 39 HG13 0.14 -0.04 0.03 -0.04 1.21 1.30 2k52A17 ILE 39 HG23 0.05 0.00 -0.10 -0.04 0.93 0.84 2k52A17 ILE 39 HD13 0.04 0.00 -0.08 -0.04 0.88 0.80 2k52A17 SER 40 H -0.49 0.08 0.08 -0.55 8.46 7.59 2k52A17 SER 40 HA -0.10 0.20 0.49 -0.75 4.49 4.33 2k52A17 SER 40 HB2 -0.10 -0.02 0.03 -0.04 3.95 3.82 2k52A17 SER 40 HB3 -0.04 0.02 0.10 -0.04 3.93 3.97 2k52A17 LEU 41 H -0.47 0.03 -0.33 -0.55 8.37 7.06 2k52A17 LEU 41 HA -0.15 0.20 0.88 -0.75 4.35 4.52 2k52A17 LEU 41 HB2 -0.40 -0.07 -0.05 -0.04 1.64 1.08 2k52A17 LEU 41 HB3 -0.13 0.06 -0.14 -0.04 1.64 1.38 2k52A17 LEU 41 HG -0.33 -0.08 -0.25 -0.04 1.64 0.94 2k52A17 LEU 41 HD13 0.07 0.00 -0.10 -0.04 0.93 0.86 2k52A17 LEU 41 HD23 -0.05 0.06 -0.08 -0.04 0.89 0.78 2k52A17 ARG 42 H -0.08 0.18 0.09 -0.55 8.46 8.10 2k52A17 ARG 42 HA -0.06 0.24 0.79 -0.75 4.34 4.55 2k52A17 ARG 42 HB2 -0.04 -0.01 0.07 -0.04 1.90 1.89 2k52A17 ARG 42 HB3 -0.04 -0.09 0.06 -0.04 1.80 1.69 2k52A17 ARG 42 HG2 -0.06 0.04 -0.20 -0.04 1.67 1.42 2k52A17 ARG 42 HG3 -0.03 0.04 -0.03 -0.04 1.67 1.60 2k52A17 ARG 42 HD2 -0.05 0.06 -0.02 -0.04 3.22 3.18 2k52A17 ARG 42 HD3 -0.04 0.08 -0.07 -0.04 3.22 3.14 2k52A17 LEU 43 H -0.04 0.24 0.11 -0.55 8.37 8.14 2k52A17 LEU 43 HA -0.03 0.08 0.41 -0.75 4.35 4.05 2k52A17 LEU 43 HB2 -0.03 0.01 0.05 -0.04 1.64 1.63 2k52A17 LEU 43 HB3 -0.04 0.09 0.03 -0.04 1.64 1.68 2k52A17 LEU 43 HG -0.03 -0.01 0.06 -0.04 1.64 1.62 2k52A17 LEU 43 HD13 -0.04 0.03 -0.05 -0.04 0.93 0.83 2k52A17 LEU 43 HD23 -0.04 0.00 -0.09 -0.04 0.89 0.72 2k52A17 GLU 44 H -0.03 0.02 -0.35 -0.55 8.60 7.69 2k52A17 GLU 44 HA -0.02 0.12 0.35 -0.75 4.29 3.98 2k52A17 GLU 44 HB2 -0.02 -0.01 -0.05 -0.04 2.09 1.97 2k52A17 GLU 44 HB3 -0.02 0.06 0.04 -0.04 1.99 2.03 2k52A17 GLU 44 HG2 -0.02 0.05 0.00 -0.04 2.34 2.34 2k52A17 GLU 44 HG3 -0.02 -0.13 0.03 -0.04 2.34 2.18 2k52A17 ASN 45 H -0.03 0.30 -0.50 -0.55 8.53 7.76 2k52A17 ASN 45 HA -0.01 0.19 0.63 -0.75 4.76 4.81 2k52A17 ASN 45 HB2 -0.03 -0.01 0.03 -0.04 2.88 2.83 2k52A17 ASN 45 HB3 -0.02 0.01 0.09 -0.04 2.79 2.83 2k52A17 ASN 45 HD21 -0.04 -0.05 0.06 -0.04 7.03 6.96 2k52A17 ASN 45 HD22 -0.03 0.04 -0.01 -0.04 7.74 7.69 2k52A17 LEU 46 H -0.02 0.19 -0.27 -0.55 8.37 7.72 2k52A17 LEU 46 HA -0.00 0.02 0.42 -0.75 4.35 4.03 2k52A17 LEU 46 HB2 -0.01 0.07 0.04 -0.04 1.64 1.69 2k52A17 LEU 46 HB3 0.00 -0.03 -0.07 -0.04 1.64 1.51 2k52A17 LEU 46 HG -0.03 0.14 -0.06 -0.04 1.64 1.65 2k52A17 LEU 46 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.69 2k52A17 LEU 46 HD23 -0.02 -0.02 -0.21 -0.04 0.89 0.60 2k52A17 ASN 47 H 0.01 0.11 0.15 -0.55 8.53 8.26 2k52A17 ASN 47 HA 0.00 0.19 0.84 -0.75 4.76 5.04 2k52A17 ASN 47 HB2 0.01 -0.07 -0.03 -0.04 2.88 2.74 2k52A17 ASN 47 HB3 0.01 0.06 -0.04 -0.04 2.79 2.78 2k52A17 ASN 47 HD21 0.00 -0.14 0.05 -0.04 7.03 6.90 2k52A17 ASN 47 HD22 -0.00 0.11 -0.01 -0.04 7.74 7.80 2k52A17 VAL 48 H 0.01 0.17 0.08 -0.55 8.24 7.94 2k52A17 VAL 48 HA 0.02 0.05 0.41 -0.75 4.13 3.86 2k52A17 VAL 48 HB 0.01 -0.03 0.16 -0.04 2.12 2.23 2k52A17 VAL 48 HG13 0.02 0.04 -0.08 -0.04 0.97 0.91 2k52A17 VAL 48 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.89 2k52A17 GLY 49 H 0.02 0.44 0.34 -0.55 8.43 8.69 2k52A17 GLY 49 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 2k52A17 GLY 49 HA3 0.01 0.18 0.84 -0.51 4.01 4.53 2k52A17 ASP 50 H 0.02 0.45 0.08 -0.55 8.40 8.40 2k52A17 ASP 50 HA 0.01 0.07 0.60 -0.75 4.63 4.56 2k52A17 ASP 50 HB2 0.02 0.08 0.24 -0.04 2.71 3.00 2k52A17 ASP 50 HB3 0.02 -0.01 -0.05 -0.04 2.70 2.63 2k52A17 GLU 51 H 0.01 0.18 0.18 -0.55 8.60 8.43 2k52A17 GLU 51 HA 0.00 0.30 0.92 -0.75 4.29 4.76 2k52A17 GLU 51 HB2 0.00 -0.04 0.19 -0.04 2.09 2.21 2k52A17 GLU 51 HB3 -0.00 0.01 -0.05 -0.04 1.99 1.91 2k52A17 GLU 51 HG2 0.00 -0.02 -0.15 -0.04 2.34 2.14 2k52A17 GLU 51 HG3 0.01 0.15 -0.03 -0.04 2.34 2.43 2k52A17 ILE 52 H -0.01 0.62 0.26 -0.55 8.25 8.57 2k52A17 ILE 52 HA -0.01 0.14 0.83 -0.75 4.18 4.39 2k52A17 ILE 52 HB 0.01 -0.02 -0.07 -0.04 1.89 1.78 2k52A17 ILE 52 HG12 0.06 0.05 -0.23 -0.04 1.49 1.33 2k52A17 ILE 52 HG13 0.03 -0.03 -0.44 -0.04 1.21 0.73 2k52A17 ILE 52 HG23 0.05 0.02 -0.13 -0.04 0.93 0.83 2k52A17 ILE 52 HD13 0.09 -0.01 -0.12 -0.04 0.88 0.79 2k52A17 ILE 53 H -0.08 0.15 0.16 -0.55 8.25 7.93 2k52A17 ILE 53 HA -0.08 0.17 0.92 -0.75 4.18 4.44 2k52A17 ILE 53 HB -0.11 -0.03 0.19 -0.04 1.89 1.89 2k52A17 ILE 53 HG12 -0.03 0.00 -0.07 -0.04 1.49 1.35 2k52A17 ILE 53 HG13 -0.04 -0.02 0.03 -0.04 1.21 1.13 2k52A17 ILE 53 HG23 -0.06 0.00 -0.20 -0.04 0.93 0.63 2k52A17 ILE 53 HD13 -0.02 0.00 -0.01 -0.04 0.88 0.81 2k52A17 VAL 54 H -0.16 0.66 0.43 -0.55 8.24 8.62 2k52A17 VAL 54 HA -0.23 0.16 1.00 -0.75 4.13 4.31 2k52A17 VAL 54 HB -0.09 -0.01 0.02 -0.04 2.12 2.00 2k52A17 VAL 54 HG13 -0.06 -0.02 -0.36 -0.04 0.97 0.49 2k52A17 VAL 54 HG23 -0.53 -0.01 -0.19 -0.04 0.95 0.19 2k52A17 GLN 55 H -0.15 0.60 0.35 -0.55 8.47 8.73 2k52A17 GLN 55 HA -0.16 0.27 1.01 -0.75 4.36 4.73 2k52A17 GLN 55 HB2 -0.63 -0.02 -0.05 -0.04 2.15 1.41 2k52A17 GLN 55 HB3 -0.19 -0.05 0.04 -0.04 2.02 1.78 2k52A17 GLN 55 HG2 -0.03 -0.00 -0.41 -0.04 2.40 1.91 2k52A17 GLN 55 HG3 -0.16 0.13 -0.33 -0.04 2.39 1.98 2k52A17 GLN 55 HE21 0.27 0.52 0.05 -0.04 6.97 7.76 2k52A17 GLN 55 HE22 0.15 -0.08 -0.01 -0.04 7.69 7.71 2k52A17 ALA 56 H 0.13 0.63 0.17 -0.55 8.40 8.78 2k52A17 ALA 56 HA 0.42 0.16 0.58 -0.75 4.34 4.75 2k52A17 ALA 56 HB3 0.29 -0.01 -0.02 -0.04 1.41 1.63 2k52A17 ILE 57 H 0.12 0.53 0.31 -0.55 8.25 8.66 2k52A17 ILE 57 HA 0.04 0.06 0.37 -0.75 4.18 3.90 2k52A17 ILE 57 HB 0.01 -0.16 0.13 -0.04 1.89 1.82 2k52A17 ILE 57 HG12 0.03 0.00 -0.11 -0.04 1.49 1.38 2k52A17 ILE 57 HG13 0.07 0.06 -0.24 -0.04 1.21 1.06 2k52A17 ILE 57 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 2k52A17 ILE 57 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.69 2k52A17 ASP 58 H -0.00 0.15 0.15 -0.55 8.40 8.15 2k52A17 ASP 58 HA 0.02 0.21 0.83 -0.75 4.63 4.94 2k52A17 ASP 58 HB2 -0.01 -0.06 0.07 -0.04 2.71 2.67 2k52A17 ASP 58 HB3 -0.00 0.04 -0.03 -0.04 2.70 2.67 2k52A17 VAL 59 H 0.02 0.23 0.08 -0.55 8.24 8.03 2k52A17 VAL 59 HA -0.01 0.09 0.91 -0.75 4.13 4.37 2k52A17 VAL 59 HB 0.03 0.01 0.20 -0.04 2.12 2.32 2k52A17 VAL 59 HG13 0.02 0.03 -0.11 -0.04 0.97 0.87 2k52A17 VAL 59 HG23 0.07 0.06 -0.35 -0.04 0.95 0.69 2k52A17 ARG 60 H -0.02 0.39 0.09 -0.55 8.46 8.35 2k52A17 ARG 60 HA -0.00 0.22 0.88 -0.75 4.34 4.68 2k52A17 ARG 60 HB2 -0.02 0.20 0.25 -0.04 1.90 2.29 2k52A17 ARG 60 HB3 -0.01 -0.12 0.09 -0.04 1.80 1.73 2k52A17 ARG 60 HG2 -0.01 0.04 -0.08 -0.04 1.67 1.59 2k52A17 ARG 60 HG3 -0.02 -0.06 -0.27 -0.04 1.67 1.28 2k52A17 ARG 60 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2k52A17 ARG 60 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 2k52A17 PRO 61 HA 0.00 0.11 0.44 -0.51 4.44 4.48 2k52A17 PRO 61 HB2 0.00 0.07 -0.01 -0.04 2.28 2.30 2k52A17 PRO 61 HB3 0.01 0.07 0.09 -0.04 2.02 2.14 2k52A17 PRO 61 HG2 0.00 -0.00 0.09 -0.04 2.03 2.08 2k52A17 PRO 61 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 2k52A17 PRO 61 HD2 0.00 0.11 0.35 -0.04 3.68 4.10 2k52A17 PRO 61 HD3 0.01 0.26 -0.00 -0.04 3.65 3.87 2k52A17 GLU 62 H -0.00 0.12 -0.20 -0.55 8.60 7.97 2k52A17 GLU 62 HA -0.00 0.11 0.40 -0.75 4.29 4.05 2k52A17 GLU 62 HB2 -0.00 0.05 0.02 -0.04 2.09 2.12 2k52A17 GLU 62 HB3 -0.00 0.01 0.09 -0.04 1.99 2.05 2k52A17 GLU 62 HG2 -0.00 -0.13 -0.01 -0.04 2.34 2.15 2k52A17 GLU 62 HG3 -0.00 0.08 -0.16 -0.04 2.34 2.21 2k52A17 LYS 63 H -0.00 0.12 -0.30 -0.55 8.42 7.68 2k52A17 LYS 63 HA 0.00 0.22 0.82 -0.75 4.32 4.61 2k52A17 LYS 63 HB2 -0.00 0.01 0.06 -0.04 1.87 1.89 2k52A17 LYS 63 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 2k52A17 LYS 63 HG2 -0.01 -0.08 -0.08 -0.04 1.46 1.25 2k52A17 LYS 63 HG3 -0.01 0.00 -0.03 -0.04 1.46 1.39 2k52A17 LYS 63 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 2k52A17 LYS 63 HD3 -0.00 0.11 -0.41 -0.04 1.68 1.34 2k52A17 LYS 63 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 2k52A17 LYS 63 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.91 2k52A17 ARG 64 H -0.00 0.07 -0.19 -0.55 8.46 7.79 2k52A17 ARG 64 HA 0.00 -0.03 0.30 -0.75 4.34 3.86 2k52A17 ARG 64 HB2 0.00 0.19 0.07 -0.04 1.90 2.13 2k52A17 ARG 64 HB3 0.00 -0.06 0.20 -0.04 1.80 1.90 2k52A17 ARG 64 HG2 0.00 0.00 0.05 -0.04 1.67 1.68 2k52A17 ARG 64 HG3 0.00 0.05 -0.34 -0.04 1.67 1.33 2k52A17 ARG 64 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2k52A17 ARG 64 HD3 -0.00 -0.01 -0.06 -0.04 3.22 3.11 2k52A17 GLU 65 H -0.01 0.15 -0.25 -0.55 8.60 7.95 2k52A17 GLU 65 HA -0.00 0.23 0.77 -0.75 4.29 4.54 2k52A17 GLU 65 HB2 0.01 -0.07 -0.06 -0.04 2.09 1.93 2k52A17 GLU 65 HB3 0.02 -0.04 -0.14 -0.04 1.99 1.80 2k52A17 GLU 65 HG2 0.10 0.03 -0.20 -0.04 2.34 2.23 2k52A17 GLU 65 HG3 0.04 0.24 -0.41 -0.04 2.34 2.17 2k52A17 ILE 66 H -0.14 0.41 0.31 -0.55 8.25 8.28 2k52A17 ILE 66 HA -0.13 0.13 1.07 -0.75 4.18 4.50 2k52A17 ILE 66 HB -0.33 -0.02 0.09 -0.04 1.89 1.58 2k52A17 ILE 66 HG12 -0.02 -0.09 -0.09 -0.04 1.49 1.25 2k52A17 ILE 66 HG13 -0.04 0.12 -0.11 -0.04 1.21 1.14 2k52A17 ILE 66 HG23 -0.04 0.02 -0.22 -0.04 0.93 0.64 2k52A17 ILE 66 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 2k52A17 ASP 67 H -0.15 0.60 0.35 -0.55 8.40 8.65 2k52A17 ASP 67 HA -0.26 0.19 0.75 -0.75 4.63 4.56 2k52A17 ASP 67 HB2 -0.05 -0.30 0.27 -0.04 2.71 2.59 2k52A17 ASP 67 HB3 -0.06 0.07 0.13 -0.04 2.70 2.80 2k52A17 PHE 68 H -0.11 0.67 0.46 -0.55 8.34 8.80 2k52A17 PHE 68 HA 0.00 0.26 1.00 -0.75 4.62 5.13 2k52A17 PHE 68 HB2 0.00 -0.04 -0.14 -0.04 3.15 2.93 2k52A17 PHE 68 HB3 0.00 -0.00 -0.10 -0.04 3.06 2.92 2k52A17 PHE 68 HD2 0.02 0.01 -0.32 -0.04 7.28 6.95 2k52A17 PHE 68 HE2 0.04 0.18 -0.21 -0.04 7.38 7.35 2k52A17 PHE 68 HZ 0.01 -0.04 -0.26 -0.04 7.32 6.99 2k52A17 LYS 69 H 0.13 0.53 0.34 -0.55 8.42 8.88 2k52A17 LYS 69 HA 0.08 0.12 0.94 -0.75 4.32 4.70 2k52A17 LYS 69 HB2 0.03 -0.02 -0.06 -0.04 1.87 1.78 2k52A17 LYS 69 HB3 -0.00 -0.00 0.05 -0.04 1.79 1.80 2k52A17 LYS 69 HG2 0.01 0.06 -0.31 -0.04 1.46 1.19 2k52A17 LYS 69 HG3 0.04 0.01 0.16 -0.04 1.46 1.63 2k52A17 LYS 69 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 2k52A17 LYS 69 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 2k52A17 LYS 69 HE2 -0.02 -0.02 -0.10 -0.04 2.99 2.80 2k52A17 LYS 69 HE3 -0.06 -0.02 -0.14 -0.04 2.99 2.74 2k52A17 TYR 70 H 0.14 0.67 0.28 -0.55 8.29 8.82 2k52A17 TYR 70 HA -0.05 0.09 0.84 -0.75 4.56 4.68 2k52A17 TYR 70 HB2 -0.02 -0.02 0.10 -0.04 3.06 3.08 2k52A17 TYR 70 HB3 -0.02 -0.07 0.46 -0.04 2.98 3.31 2k52A17 TYR 70 HD2 -0.02 0.02 -0.14 -0.04 7.15 6.96 2k52A17 TYR 70 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.76 2k52A17 ILE 71 H -0.37 0.22 0.26 -0.55 8.25 7.81 2k52A17 ILE 71 HA -0.05 0.22 0.78 -0.75 4.18 4.37 2k52A17 ILE 71 HB -0.18 0.08 -0.06 -0.04 1.89 1.69 2k52A17 ILE 71 HG12 -0.36 -0.01 0.09 -0.04 1.49 1.16 2k52A17 ILE 71 HG13 -0.31 -0.02 -0.16 -0.04 1.21 0.68 2k52A17 ILE 71 HG23 -0.21 0.01 -0.16 -0.04 0.93 0.52 2k52A17 ILE 71 HD13 -0.88 0.00 -0.15 -0.04 0.88 -0.19 2k52A17 PRO 72 HA -0.00 0.05 0.58 -0.51 4.44 4.56 2k52A17 PRO 72 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 2k52A17 PRO 72 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 2k52A17 PRO 72 HG2 0.01 0.00 0.14 -0.04 2.03 2.15 2k52A17 PRO 72 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 2k52A17 PRO 72 HD2 -0.03 0.08 0.21 -0.04 3.68 3.91 2k52A17 PRO 72 HD3 0.03 0.18 0.17 -0.04 3.65 3.99 2k52A17 LEU 73 H -0.05 0.17 0.15 -0.55 8.37 8.10 2k52A17 LEU 73 HA 0.01 0.02 0.39 -0.75 4.35 4.02 2k52A17 LEU 73 HB2 -0.07 0.04 0.16 -0.04 1.64 1.73 2k52A17 LEU 73 HB3 -0.02 0.01 0.21 -0.04 1.64 1.80 2k52A17 LEU 73 HG 0.02 -0.01 -0.01 -0.04 1.64 1.60 2k52A17 LEU 73 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.88 2k52A17 LEU 73 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.70 2k52A17 GLU 74 H 0.05 0.24 0.19 -0.55 8.60 8.53 2k52A17 GLU 74 HA 0.02 0.18 0.54 -0.75 4.29 4.27 2k52A17 GLU 74 HB2 0.04 0.01 0.09 -0.04 2.09 2.19 2k52A17 GLU 74 HB3 0.02 -0.01 0.05 -0.04 1.99 2.01 2k52A17 GLU 74 HG2 0.03 0.26 -0.10 -0.04 2.34 2.49 2k52A17 GLU 74 HG3 0.03 -0.02 -0.01 -0.04 2.34 2.30