============================================================================= 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 5.383 10.311 -6.369 -99.200 -91.000 TYR 9 0.840 -0.593 10.803 0.190 -99.200 -91.000 TYR 19 0.840 -5.425 -10.555 -1.015 -99.200 -91.000 PHE 22 1.000 -5.652 -5.597 3.191 -99.200 -91.000 PHE 68 1.000 -1.483 2.487 -0.414 -99.200 -91.000 TYR 70 0.840 9.747 -0.386 -3.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k52A10 MET 1 HA 0.04 -0.07 0.19 -0.75 4.52 3.93 2k52A10 MET 1 HB2 0.02 -0.01 0.03 -0.04 2.15 2.15 2k52A10 MET 1 HB3 -0.01 -0.05 0.04 -0.04 2.03 1.97 2k52A10 MET 1 HG2 -0.08 -0.01 -0.39 -0.04 2.63 2.12 2k52A10 MET 1 HG3 0.04 0.02 -0.08 -0.04 2.56 2.50 2k52A10 MET 1 HE3 -0.13 0.04 -0.12 -0.04 2.10 1.85 2k52A10 ASP 2 H 0.05 0.14 0.08 -0.55 8.40 8.12 2k52A10 ASP 2 HA -0.00 0.19 0.90 -0.75 4.63 4.97 2k52A10 ASP 2 HB2 0.02 0.04 -0.09 -0.04 2.71 2.65 2k52A10 ASP 2 HB3 0.05 -0.03 -0.00 -0.04 2.70 2.67 2k52A10 VAL 3 H -0.01 0.19 0.07 -0.55 8.24 7.95 2k52A10 VAL 3 HA 0.10 0.15 0.85 -0.75 4.13 4.47 2k52A10 VAL 3 HB -0.02 -0.01 0.04 -0.04 2.12 2.09 2k52A10 VAL 3 HG13 0.11 -0.00 -0.24 -0.04 0.97 0.80 2k52A10 VAL 3 HG23 -0.39 0.01 -0.22 -0.04 0.95 0.31 2k52A10 GLU 4 H 0.23 0.16 0.10 -0.55 8.60 8.54 2k52A10 GLU 4 HA 0.07 0.21 0.82 -0.75 4.29 4.64 2k52A10 GLU 4 HB2 0.11 -0.04 -0.03 -0.04 2.09 2.09 2k52A10 GLU 4 HB3 0.07 0.09 -0.03 -0.04 1.99 2.08 2k52A10 GLU 4 HG2 0.06 0.04 -0.10 -0.04 2.34 2.29 2k52A10 GLU 4 HG3 0.09 -0.04 -0.24 -0.04 2.34 2.11 2k52A10 PRO 5 HA 0.06 0.10 0.23 -0.51 4.44 4.32 2k52A10 PRO 5 HB2 0.03 0.15 0.18 -0.04 2.28 2.60 2k52A10 PRO 5 HB3 0.02 -0.27 0.15 -0.04 2.02 1.88 2k52A10 PRO 5 HG2 0.03 0.05 0.19 -0.04 2.03 2.26 2k52A10 PRO 5 HG3 0.02 0.01 0.17 -0.04 2.03 2.19 2k52A10 PRO 5 HD2 0.05 0.08 0.21 -0.04 3.68 3.98 2k52A10 PRO 5 HD3 0.04 0.13 0.20 -0.04 3.65 3.98 2k52A10 GLY 6 H 0.09 0.51 0.41 -0.55 8.43 8.90 2k52A10 GLY 6 HA2 0.05 -0.01 0.27 -0.51 4.01 3.81 2k52A10 GLY 6 HA3 0.07 0.14 0.88 -0.51 4.01 4.59 2k52A10 LYS 7 H 0.14 0.28 0.20 -0.55 8.42 8.49 2k52A10 LYS 7 HA 0.17 0.15 0.75 -0.75 4.32 4.64 2k52A10 LYS 7 HB2 0.30 -0.00 0.10 -0.04 1.87 2.22 2k52A10 LYS 7 HB3 -0.11 0.03 0.08 -0.04 1.79 1.74 2k52A10 LYS 7 HG2 0.13 0.05 -0.19 -0.04 1.46 1.41 2k52A10 LYS 7 HG3 0.16 -0.06 0.02 -0.04 1.46 1.54 2k52A10 LYS 7 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.67 2k52A10 LYS 7 HD3 0.07 0.08 -0.23 -0.04 1.68 1.57 2k52A10 LYS 7 HE2 0.06 0.02 -0.16 -0.04 2.99 2.87 2k52A10 LYS 7 HE3 0.06 -0.02 -0.06 -0.04 2.99 2.93 2k52A10 PHE 8 H 0.14 0.15 0.17 -0.55 8.34 8.24 2k52A10 PHE 8 HA -0.08 0.12 0.74 -0.75 4.62 4.65 2k52A10 PHE 8 HB2 -0.17 -0.02 0.15 -0.04 3.15 3.08 2k52A10 PHE 8 HB3 -0.12 0.03 -0.06 -0.04 3.06 2.87 2k52A10 PHE 8 HD2 -0.07 -0.06 -0.08 -0.04 7.28 7.03 2k52A10 PHE 8 HE2 -0.04 0.04 -0.06 -0.04 7.38 7.28 2k52A10 PHE 8 HZ -0.03 -0.00 -0.05 -0.04 7.32 7.20 2k52A10 TYR 9 H 0.02 0.62 0.34 -0.55 8.29 8.71 2k52A10 TYR 9 HA 0.02 0.14 0.82 -0.75 4.56 4.78 2k52A10 TYR 9 HB2 -0.05 0.00 -0.04 -0.04 3.06 2.93 2k52A10 TYR 9 HB3 -0.04 0.05 0.02 -0.04 2.98 2.97 2k52A10 TYR 9 HD2 0.05 -0.00 -0.09 -0.04 7.15 7.06 2k52A10 TYR 9 HE2 0.06 -0.06 -0.02 -0.04 6.85 6.79 2k52A10 LYS 10 H 0.13 0.19 0.18 -0.55 8.42 8.37 2k52A10 LYS 10 HA -0.04 0.14 1.06 -0.75 4.32 4.73 2k52A10 LYS 10 HB2 0.01 -0.02 -0.01 -0.04 1.87 1.81 2k52A10 LYS 10 HB3 0.02 -0.00 0.10 -0.04 1.79 1.87 2k52A10 LYS 10 HG2 -0.01 0.06 -0.32 -0.04 1.46 1.15 2k52A10 LYS 10 HG3 -0.02 -0.02 -0.27 -0.04 1.46 1.11 2k52A10 LYS 10 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.56 2k52A10 LYS 10 HD3 -0.00 0.01 -0.12 -0.04 1.68 1.53 2k52A10 LYS 10 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.90 2k52A10 LYS 10 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.89 2k52A10 GLY 11 H -0.09 0.72 0.28 -0.55 8.43 8.79 2k52A10 GLY 11 HA2 -0.05 0.28 0.88 -0.51 4.01 4.62 2k52A10 GLY 11 HA3 -0.15 -0.07 0.05 -0.51 4.01 3.33 2k52A10 VAL 12 H -0.02 0.62 0.24 -0.55 8.24 8.53 2k52A10 VAL 12 HA -0.00 0.27 0.96 -0.75 4.13 4.59 2k52A10 VAL 12 HB 0.00 0.01 -0.09 -0.04 2.12 2.00 2k52A10 VAL 12 HG13 0.01 0.03 0.02 -0.04 0.97 0.99 2k52A10 VAL 12 HG23 0.01 0.04 -0.28 -0.04 0.95 0.68 2k52A10 VAL 13 H 0.01 0.65 0.20 -0.55 8.24 8.55 2k52A10 VAL 13 HA 0.05 0.16 0.64 -0.75 4.13 4.24 2k52A10 VAL 13 HB 0.02 0.04 0.20 -0.04 2.12 2.33 2k52A10 VAL 13 HG13 0.03 -0.02 -0.33 -0.04 0.97 0.60 2k52A10 VAL 13 HG23 0.02 0.04 -0.02 -0.04 0.95 0.95 2k52A10 THR 14 H 0.08 0.63 0.39 -0.55 8.28 8.83 2k52A10 THR 14 HA 0.03 0.13 0.84 -0.75 4.39 4.63 2k52A10 THR 14 HB 0.02 -0.01 0.03 -0.04 4.32 4.32 2k52A10 THR 14 HG23 0.04 0.03 -0.06 -0.04 1.22 1.18 2k52A10 ARG 15 H 0.10 0.22 0.24 -0.55 8.46 8.48 2k52A10 ARG 15 HA 0.03 0.16 0.70 -0.75 4.34 4.48 2k52A10 ARG 15 HB2 0.05 0.04 -0.02 -0.04 1.90 1.94 2k52A10 ARG 15 HB3 0.02 0.12 -0.09 -0.04 1.80 1.81 2k52A10 ARG 15 HG2 0.07 -0.04 -0.02 -0.04 1.67 1.65 2k52A10 ARG 15 HG3 0.30 -0.12 0.02 -0.04 1.67 1.83 2k52A10 ARG 15 HD2 -0.08 0.05 -0.06 -0.04 3.22 3.08 2k52A10 ARG 15 HD3 -0.37 0.01 -0.04 -0.04 3.22 2.77 2k52A10 ILE 16 H 0.02 0.20 0.13 -0.55 8.25 8.05 2k52A10 ILE 16 HA -0.02 0.08 0.95 -0.75 4.18 4.44 2k52A10 ILE 16 HB -0.01 -0.03 0.16 -0.04 1.89 1.96 2k52A10 ILE 16 HG12 0.00 -0.18 -0.19 -0.04 1.49 1.09 2k52A10 ILE 16 HG13 -0.01 0.31 -0.00 -0.04 1.21 1.47 2k52A10 ILE 16 HG23 -0.04 0.04 -0.08 -0.04 0.93 0.81 2k52A10 ILE 16 HD13 -0.01 -0.02 -0.28 -0.04 0.88 0.53 2k52A10 GLU 17 H -0.14 0.53 0.46 -0.55 8.60 8.89 2k52A10 GLU 17 HA -0.11 0.18 0.80 -0.75 4.29 4.40 2k52A10 GLU 17 HB2 -0.81 0.04 0.04 -0.04 2.09 1.32 2k52A10 GLU 17 HB3 -0.90 -0.11 0.16 -0.04 1.99 1.09 2k52A10 GLU 17 HG2 -0.03 -0.02 -0.13 -0.04 2.34 2.12 2k52A10 GLU 17 HG3 -0.27 0.01 -0.11 -0.04 2.34 1.93 2k52A10 LYS 18 H -0.10 0.16 0.18 -0.55 8.42 8.10 2k52A10 LYS 18 HA -0.03 0.19 0.69 -0.75 4.32 4.42 2k52A10 LYS 18 HB2 0.14 -0.01 0.08 -0.04 1.87 2.04 2k52A10 LYS 18 HB3 0.05 0.03 0.14 -0.04 1.79 1.97 2k52A10 LYS 18 HG2 0.02 0.05 0.01 -0.04 1.46 1.50 2k52A10 LYS 18 HG3 0.04 -0.03 0.06 -0.04 1.46 1.49 2k52A10 LYS 18 HD2 0.07 -0.01 0.03 -0.04 1.69 1.74 2k52A10 LYS 18 HD3 0.04 0.01 0.03 -0.04 1.68 1.72 2k52A10 LYS 18 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2k52A10 LYS 18 HE3 0.04 0.00 0.02 -0.04 2.99 3.00 2k52A10 TYR 19 H -0.50 0.01 -0.16 -0.55 8.29 7.09 2k52A10 TYR 19 HA -0.02 0.23 0.85 -0.75 4.56 4.86 2k52A10 TYR 19 HB2 -0.04 0.02 0.13 -0.04 3.06 3.13 2k52A10 TYR 19 HB3 -0.01 0.03 -0.04 -0.04 2.98 2.92 2k52A10 TYR 19 HD2 -0.04 -0.01 -0.11 -0.04 7.15 6.95 2k52A10 TYR 19 HE2 -0.03 0.02 -0.06 -0.04 6.85 6.74 2k52A10 GLY 20 H -0.27 0.19 -0.21 -0.55 8.43 7.59 2k52A10 GLY 20 HA2 -0.11 0.04 0.38 -0.51 4.01 3.82 2k52A10 GLY 20 HA3 -0.17 0.17 0.60 -0.51 4.01 4.10 2k52A10 ALA 21 H -0.14 0.59 0.31 -0.55 8.40 8.62 2k52A10 ALA 21 HA -0.11 0.11 1.05 -0.75 4.34 4.64 2k52A10 ALA 21 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 2k52A10 PHE 22 H 0.14 0.42 0.30 -0.55 8.34 8.64 2k52A10 PHE 22 HA 0.06 0.28 0.90 -0.75 4.62 5.10 2k52A10 PHE 22 HB2 0.01 -0.08 0.23 -0.04 3.15 3.27 2k52A10 PHE 22 HB3 0.04 0.05 0.05 -0.04 3.06 3.16 2k52A10 PHE 22 HD2 -0.00 0.06 -0.03 -0.04 7.28 7.27 2k52A10 PHE 22 HE2 0.04 0.00 -0.10 -0.04 7.38 7.29 2k52A10 PHE 22 HZ 0.15 0.01 -0.08 -0.04 7.32 7.35 2k52A10 ILE 23 H 0.29 0.58 0.30 -0.55 8.25 8.87 2k52A10 ILE 23 HA 0.11 0.29 0.93 -0.75 4.18 4.75 2k52A10 ILE 23 HB 0.25 -0.06 -0.12 -0.04 1.89 1.92 2k52A10 ILE 23 HG12 0.04 0.02 -0.39 -0.04 1.49 1.12 2k52A10 ILE 23 HG13 0.11 0.04 -0.46 -0.04 1.21 0.86 2k52A10 ILE 23 HG23 -0.13 0.00 -0.52 -0.04 0.93 0.24 2k52A10 ILE 23 HD13 0.00 -0.00 -0.22 -0.04 0.88 0.61 2k52A10 ASN 24 H 0.06 0.64 0.27 -0.55 8.53 8.95 2k52A10 ASN 24 HA 0.10 0.24 1.14 -0.75 4.76 5.48 2k52A10 ASN 24 HB2 0.03 -0.03 0.13 -0.04 2.88 2.97 2k52A10 ASN 24 HB3 0.03 0.10 -0.06 -0.04 2.79 2.82 2k52A10 ASN 24 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 2k52A10 ASN 24 HD22 0.02 -0.01 -0.06 -0.04 7.74 7.65 2k52A10 LEU 25 H 0.06 0.41 0.18 -0.55 8.37 8.47 2k52A10 LEU 25 HA -0.05 0.18 0.79 -0.75 4.35 4.52 2k52A10 LEU 25 HB2 -0.07 -0.02 -0.02 -0.04 1.64 1.49 2k52A10 LEU 25 HB3 -0.13 0.02 0.00 -0.04 1.64 1.49 2k52A10 LEU 25 HG 0.08 -0.00 -0.20 -0.04 1.64 1.47 2k52A10 LEU 25 HD13 -0.10 -0.01 -0.18 -0.04 0.93 0.60 2k52A10 LEU 25 HD23 -0.32 -0.02 -0.39 -0.04 0.89 0.12 2k52A10 ASN 26 H 0.01 0.47 0.19 -0.55 8.53 8.65 2k52A10 ASN 26 HA -0.00 0.16 0.46 -0.75 4.76 4.63 2k52A10 ASN 26 HB2 -0.02 0.21 -0.13 -0.04 2.88 2.89 2k52A10 ASN 26 HB3 -0.02 -0.06 -0.04 -0.04 2.79 2.63 2k52A10 ASN 26 HD21 -0.01 0.09 -0.03 -0.04 7.03 7.04 2k52A10 ASN 26 HD22 -0.00 0.04 0.02 -0.04 7.74 7.76 2k52A10 GLU 27 H 0.00 0.20 0.13 -0.55 8.60 8.38 2k52A10 GLU 27 HA 0.01 0.08 0.33 -0.75 4.29 3.96 2k52A10 GLU 27 HB2 0.00 0.02 0.13 -0.04 2.09 2.20 2k52A10 GLU 27 HB3 0.00 -0.01 0.08 -0.04 1.99 2.03 2k52A10 GLU 27 HG2 0.00 0.04 -0.13 -0.04 2.34 2.20 2k52A10 GLU 27 HG3 0.00 0.00 0.07 -0.04 2.34 2.37 2k52A10 GLN 28 H 0.00 -0.00 -0.42 -0.55 8.47 7.51 2k52A10 GLN 28 HA 0.00 0.19 0.69 -0.75 4.36 4.49 2k52A10 GLN 28 HB2 -0.00 0.03 -0.01 -0.04 2.15 2.12 2k52A10 GLN 28 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2k52A10 GLN 28 HG2 0.00 -0.12 -0.10 -0.04 2.40 2.13 2k52A10 GLN 28 HG3 0.00 0.04 -0.02 -0.04 2.39 2.37 2k52A10 GLN 28 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 2k52A10 GLN 28 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 2k52A10 VAL 29 H 0.01 0.40 -0.27 -0.55 8.24 7.82 2k52A10 VAL 29 HA 0.01 0.21 0.94 -0.75 4.13 4.54 2k52A10 VAL 29 HB -0.02 -0.16 0.08 -0.04 2.12 1.97 2k52A10 VAL 29 HG13 -0.01 0.00 -0.18 -0.04 0.97 0.75 2k52A10 VAL 29 HG23 -0.04 0.00 -0.22 -0.04 0.95 0.66 2k52A10 ARG 30 H 0.05 0.28 0.19 -0.55 8.46 8.43 2k52A10 ARG 30 HA 0.16 0.20 1.07 -0.75 4.34 5.03 2k52A10 ARG 30 HB2 0.07 0.02 -0.16 -0.04 1.90 1.79 2k52A10 ARG 30 HB3 0.07 0.03 0.01 -0.04 1.80 1.87 2k52A10 ARG 30 HG2 0.24 0.05 -0.09 -0.04 1.67 1.83 2k52A10 ARG 30 HG3 0.19 -0.02 -0.11 -0.04 1.67 1.68 2k52A10 ARG 30 HD2 -0.00 0.03 -0.06 -0.04 3.22 3.14 2k52A10 ARG 30 HD3 0.01 -0.07 -0.07 -0.04 3.22 3.05 2k52A10 GLY 31 H 0.32 0.58 0.36 -0.55 8.43 9.13 2k52A10 GLY 31 HA2 -0.08 0.00 0.72 -0.51 4.01 4.15 2k52A10 GLY 31 HA3 -0.58 0.11 0.43 -0.51 4.01 3.45 2k52A10 LEU 32 H -0.42 0.79 0.36 -0.55 8.37 8.55 2k52A10 LEU 32 HA -0.24 0.18 0.97 -0.75 4.35 4.51 2k52A10 LEU 32 HB2 -0.37 0.02 -0.15 -0.04 1.64 1.10 2k52A10 LEU 32 HB3 -0.18 -0.03 0.05 -0.04 1.64 1.44 2k52A10 LEU 32 HG -0.17 0.02 -0.38 -0.04 1.64 1.07 2k52A10 LEU 32 HD13 -0.84 0.00 -0.30 -0.04 0.93 -0.24 2k52A10 LEU 32 HD23 0.02 0.01 -0.14 -0.04 0.89 0.73 2k52A10 LEU 33 H -0.02 0.77 0.31 -0.55 8.37 8.88 2k52A10 LEU 33 HA 0.12 0.15 0.86 -0.75 4.35 4.72 2k52A10 LEU 33 HB2 0.18 -0.00 -0.05 -0.04 1.64 1.73 2k52A10 LEU 33 HB3 0.04 -0.01 0.15 -0.04 1.64 1.78 2k52A10 LEU 33 HG 0.04 -0.01 -0.38 -0.04 1.64 1.26 2k52A10 LEU 33 HD13 0.13 0.03 -0.30 -0.04 0.93 0.75 2k52A10 LEU 33 HD23 0.07 -0.00 -0.19 -0.04 0.89 0.72 2k52A10 ARG 34 H 0.03 0.37 0.25 -0.55 8.46 8.55 2k52A10 ARG 34 HA -0.02 0.26 0.81 -0.75 4.34 4.63 2k52A10 ARG 34 HB2 0.01 -0.01 0.16 -0.04 1.90 2.02 2k52A10 ARG 34 HB3 0.00 -0.00 0.08 -0.04 1.80 1.84 2k52A10 ARG 34 HG2 -0.01 0.11 -0.06 -0.04 1.67 1.67 2k52A10 ARG 34 HG3 -0.02 0.02 -0.01 -0.04 1.67 1.61 2k52A10 ARG 34 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 2k52A10 ARG 34 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 2k52A10 PRO 35 HA -0.03 0.08 0.26 -0.51 4.44 4.23 2k52A10 PRO 35 HB2 -0.02 0.09 -0.02 -0.04 2.28 2.29 2k52A10 PRO 35 HB3 -0.03 -0.05 0.09 -0.04 2.02 2.00 2k52A10 PRO 35 HG2 -0.00 0.01 0.08 -0.04 2.03 2.09 2k52A10 PRO 35 HG3 -0.01 0.09 -0.02 -0.04 2.03 2.05 2k52A10 PRO 35 HD2 0.00 0.19 0.19 -0.04 3.68 4.02 2k52A10 PRO 35 HD3 -0.03 0.13 0.08 -0.04 3.65 3.79 2k52A10 ARG 36 H -0.00 0.13 -0.13 -0.55 8.46 7.91 2k52A10 ARG 36 HA -0.00 0.18 0.52 -0.75 4.34 4.28 2k52A10 ARG 36 HB2 0.00 -0.03 0.05 -0.04 1.90 1.88 2k52A10 ARG 36 HB3 0.00 0.05 0.11 -0.04 1.80 1.92 2k52A10 ARG 36 HG2 -0.00 0.05 0.03 -0.04 1.67 1.71 2k52A10 ARG 36 HG3 -0.00 -0.06 0.03 -0.04 1.67 1.59 2k52A10 ARG 36 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2k52A10 ARG 36 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 2k52A10 ASP 37 H 0.01 0.21 -0.44 -0.55 8.40 7.63 2k52A10 ASP 37 HA 0.02 0.19 0.81 -0.75 4.63 4.90 2k52A10 ASP 37 HB2 0.03 0.12 0.23 -0.04 2.71 3.06 2k52A10 ASP 37 HB3 0.04 -0.10 0.29 -0.04 2.70 2.88 2k52A10 MET 38 H 0.00 0.31 -0.37 -0.55 8.47 7.86 2k52A10 MET 38 HA 0.09 -0.04 0.81 -0.75 4.52 4.62 2k52A10 MET 38 HB2 -0.07 0.22 0.09 -0.04 2.15 2.35 2k52A10 MET 38 HB3 -0.21 -0.03 -0.00 -0.04 2.03 1.74 2k52A10 MET 38 HG2 -0.01 0.11 -0.11 -0.04 2.63 2.59 2k52A10 MET 38 HG3 -0.06 -0.05 -0.07 -0.04 2.56 2.33 2k52A10 MET 38 HE3 -0.21 -0.02 -0.09 -0.04 2.10 1.74 2k52A10 ILE 39 H 0.00 -0.02 0.12 -0.55 8.25 7.80 2k52A10 ILE 39 HA 0.03 0.24 0.82 -0.75 4.18 4.52 2k52A10 ILE 39 HB 0.35 -0.16 0.11 -0.04 1.89 2.14 2k52A10 ILE 39 HG12 0.25 0.17 0.01 -0.04 1.49 1.88 2k52A10 ILE 39 HG13 0.14 -0.04 0.04 -0.04 1.21 1.32 2k52A10 ILE 39 HG23 0.08 0.00 -0.09 -0.04 0.93 0.88 2k52A10 ILE 39 HD13 0.06 0.02 -0.10 -0.04 0.88 0.82 2k52A10 SER 40 H -0.37 -0.05 0.10 -0.55 8.46 7.59 2k52A10 SER 40 HA -0.07 0.24 0.74 -0.75 4.49 4.65 2k52A10 SER 40 HB2 -0.09 -0.05 0.07 -0.04 3.95 3.85 2k52A10 SER 40 HB3 -0.03 0.03 -0.02 -0.04 3.93 3.87 2k52A10 LEU 41 H -0.77 -0.05 0.06 -0.55 8.37 7.06 2k52A10 LEU 41 HA -0.16 0.08 0.39 -0.75 4.35 3.91 2k52A10 LEU 41 HB2 -0.51 -0.06 0.06 -0.04 1.64 1.09 2k52A10 LEU 41 HB3 -0.16 0.09 -0.14 -0.04 1.64 1.39 2k52A10 LEU 41 HG -0.20 -0.07 -0.02 -0.04 1.64 1.31 2k52A10 LEU 41 HD13 0.08 0.01 -0.06 -0.04 0.93 0.92 2k52A10 LEU 41 HD23 -0.05 0.03 -0.08 -0.04 0.89 0.75 2k52A10 ARG 42 H -0.09 0.16 0.16 -0.55 8.46 8.14 2k52A10 ARG 42 HA -0.08 0.18 0.66 -0.75 4.34 4.35 2k52A10 ARG 42 HB2 -0.05 -0.02 0.10 -0.04 1.90 1.89 2k52A10 ARG 42 HB3 -0.04 -0.10 0.06 -0.04 1.80 1.67 2k52A10 ARG 42 HG2 -0.06 0.14 -0.04 -0.04 1.67 1.66 2k52A10 ARG 42 HG3 -0.04 0.02 0.01 -0.04 1.67 1.62 2k52A10 ARG 42 HD2 -0.05 0.04 -0.06 -0.04 3.22 3.11 2k52A10 ARG 42 HD3 -0.04 0.07 -0.06 -0.04 3.22 3.16 2k52A10 LEU 43 H -0.05 0.21 0.11 -0.55 8.37 8.10 2k52A10 LEU 43 HA -0.04 0.09 0.36 -0.75 4.35 4.00 2k52A10 LEU 43 HB2 -0.04 -0.02 0.06 -0.04 1.64 1.61 2k52A10 LEU 43 HB3 -0.05 0.12 -0.01 -0.04 1.64 1.66 2k52A10 LEU 43 HG -0.04 -0.03 0.05 -0.04 1.64 1.57 2k52A10 LEU 43 HD13 -0.05 0.04 -0.08 -0.04 0.93 0.79 2k52A10 LEU 43 HD23 -0.05 0.02 -0.15 -0.04 0.89 0.67 2k52A10 GLU 44 H -0.03 0.03 -0.27 -0.55 8.60 7.78 2k52A10 GLU 44 HA -0.02 0.10 0.33 -0.75 4.29 3.95 2k52A10 GLU 44 HB2 -0.02 -0.02 -0.04 -0.04 2.09 1.97 2k52A10 GLU 44 HB3 -0.02 0.05 0.02 -0.04 1.99 2.01 2k52A10 GLU 44 HG2 -0.02 0.05 0.02 -0.04 2.34 2.36 2k52A10 GLU 44 HG3 -0.02 -0.13 0.05 -0.04 2.34 2.19 2k52A10 ASN 45 H -0.03 0.29 -0.56 -0.55 8.53 7.69 2k52A10 ASN 45 HA -0.02 0.14 0.56 -0.75 4.76 4.69 2k52A10 ASN 45 HB2 -0.04 0.03 0.02 -0.04 2.88 2.84 2k52A10 ASN 45 HB3 -0.02 -0.01 0.09 -0.04 2.79 2.80 2k52A10 ASN 45 HD21 -0.05 -0.08 0.06 -0.04 7.03 6.93 2k52A10 ASN 45 HD22 -0.03 0.03 0.00 -0.04 7.74 7.70 2k52A10 LEU 46 H -0.03 0.34 -0.33 -0.55 8.37 7.81 2k52A10 LEU 46 HA -0.01 0.04 0.67 -0.75 4.35 4.30 2k52A10 LEU 46 HB2 -0.02 0.06 0.09 -0.04 1.64 1.73 2k52A10 LEU 46 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.52 2k52A10 LEU 46 HG -0.04 0.17 -0.21 -0.04 1.64 1.51 2k52A10 LEU 46 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.66 2k52A10 LEU 46 HD23 -0.03 -0.02 -0.25 -0.04 0.89 0.55 2k52A10 ASN 47 H -0.00 0.13 0.15 -0.55 8.53 8.26 2k52A10 ASN 47 HA 0.00 0.20 0.77 -0.75 4.76 4.98 2k52A10 ASN 47 HB2 0.00 -0.00 -0.06 -0.04 2.88 2.77 2k52A10 ASN 47 HB3 0.00 -0.03 0.07 -0.04 2.79 2.79 2k52A10 ASN 47 HD21 -0.00 -0.00 -0.17 -0.04 7.03 6.82 2k52A10 ASN 47 HD22 -0.01 0.03 -0.23 -0.04 7.74 7.49 2k52A10 VAL 48 H 0.01 0.14 0.07 -0.55 8.24 7.91 2k52A10 VAL 48 HA 0.02 0.17 0.37 -0.75 4.13 3.93 2k52A10 VAL 48 HB 0.01 -0.05 0.18 -0.04 2.12 2.22 2k52A10 VAL 48 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 2k52A10 VAL 48 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 2k52A10 GLY 49 H 0.01 0.64 0.34 -0.55 8.43 8.88 2k52A10 GLY 49 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 2k52A10 GLY 49 HA3 0.01 0.19 0.86 -0.51 4.01 4.55 2k52A10 ASP 50 H 0.01 0.42 -0.01 -0.55 8.40 8.28 2k52A10 ASP 50 HA 0.01 0.06 0.52 -0.75 4.63 4.46 2k52A10 ASP 50 HB2 0.01 0.12 0.25 -0.04 2.71 3.05 2k52A10 ASP 50 HB3 0.02 -0.01 -0.00 -0.04 2.70 2.66 2k52A10 GLU 51 H 0.01 0.19 0.25 -0.55 8.60 8.51 2k52A10 GLU 51 HA -0.00 0.21 0.83 -0.75 4.29 4.58 2k52A10 GLU 51 HB2 0.00 -0.04 0.22 -0.04 2.09 2.23 2k52A10 GLU 51 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.93 2k52A10 GLU 51 HG2 0.00 -0.03 -0.09 -0.04 2.34 2.18 2k52A10 GLU 51 HG3 0.00 0.21 0.09 -0.04 2.34 2.60 2k52A10 ILE 52 H -0.01 0.59 0.35 -0.55 8.25 8.62 2k52A10 ILE 52 HA 0.02 0.14 0.85 -0.75 4.18 4.43 2k52A10 ILE 52 HB 0.01 -0.02 -0.03 -0.04 1.89 1.81 2k52A10 ILE 52 HG12 0.09 0.03 -0.21 -0.04 1.49 1.36 2k52A10 ILE 52 HG13 0.03 0.04 -0.36 -0.04 1.21 0.88 2k52A10 ILE 52 HG23 0.15 0.00 -0.17 -0.04 0.93 0.87 2k52A10 ILE 52 HD13 0.07 -0.02 -0.13 -0.04 0.88 0.76 2k52A10 ILE 53 H -0.06 0.17 0.20 -0.55 8.25 8.01 2k52A10 ILE 53 HA -0.07 0.12 0.99 -0.75 4.18 4.46 2k52A10 ILE 53 HB -0.12 0.01 0.29 -0.04 1.89 2.03 2k52A10 ILE 53 HG12 -0.02 -0.02 -0.02 -0.04 1.49 1.38 2k52A10 ILE 53 HG13 -0.04 -0.02 0.06 -0.04 1.21 1.17 2k52A10 ILE 53 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 2k52A10 ILE 53 HD13 -0.02 0.04 0.02 -0.04 0.88 0.88 2k52A10 VAL 54 H -0.14 0.56 0.40 -0.55 8.24 8.51 2k52A10 VAL 54 HA -0.15 0.20 1.08 -0.75 4.13 4.51 2k52A10 VAL 54 HB -0.07 -0.07 -0.06 -0.04 2.12 1.88 2k52A10 VAL 54 HG13 -0.05 -0.02 -0.39 -0.04 0.97 0.47 2k52A10 VAL 54 HG23 -0.66 -0.00 -0.17 -0.04 0.95 0.08 2k52A10 GLN 55 H -0.13 0.56 0.33 -0.55 8.47 8.68 2k52A10 GLN 55 HA -0.14 0.26 1.06 -0.75 4.36 4.79 2k52A10 GLN 55 HB2 -0.69 -0.03 -0.03 -0.04 2.15 1.36 2k52A10 GLN 55 HB3 -0.22 -0.05 0.05 -0.04 2.02 1.75 2k52A10 GLN 55 HG2 -0.09 -0.01 -0.43 -0.04 2.40 1.83 2k52A10 GLN 55 HG3 -0.30 0.12 -0.43 -0.04 2.39 1.74 2k52A10 GLN 55 HE21 0.09 0.38 -0.22 -0.04 6.97 7.19 2k52A10 GLN 55 HE22 0.10 -0.06 -0.05 -0.04 7.69 7.64 2k52A10 ALA 56 H 0.16 0.51 0.20 -0.55 8.40 8.73 2k52A10 ALA 56 HA 0.33 0.19 0.56 -0.75 4.34 4.66 2k52A10 ALA 56 HB3 0.24 0.00 -0.01 -0.04 1.41 1.60 2k52A10 ILE 57 H 0.06 0.49 0.27 -0.55 8.25 8.52 2k52A10 ILE 57 HA 0.02 0.06 0.35 -0.75 4.18 3.84 2k52A10 ILE 57 HB -0.02 -0.13 0.08 -0.04 1.89 1.78 2k52A10 ILE 57 HG12 0.01 0.01 -0.09 -0.04 1.49 1.39 2k52A10 ILE 57 HG13 0.04 0.05 -0.23 -0.04 1.21 1.02 2k52A10 ILE 57 HG23 -0.00 -0.00 -0.12 -0.04 0.93 0.77 2k52A10 ILE 57 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 2k52A10 ASP 58 H -0.04 0.15 0.13 -0.55 8.40 8.09 2k52A10 ASP 58 HA 0.00 0.20 0.79 -0.75 4.63 4.87 2k52A10 ASP 58 HB2 -0.03 -0.07 0.02 -0.04 2.71 2.59 2k52A10 ASP 58 HB3 -0.02 0.03 -0.04 -0.04 2.70 2.63 2k52A10 VAL 59 H -0.00 0.22 0.11 -0.55 8.24 8.02 2k52A10 VAL 59 HA -0.04 0.16 0.98 -0.75 4.13 4.47 2k52A10 VAL 59 HB 0.01 -0.01 0.18 -0.04 2.12 2.25 2k52A10 VAL 59 HG13 -0.00 0.02 -0.14 -0.04 0.97 0.81 2k52A10 VAL 59 HG23 0.02 0.05 -0.36 -0.04 0.95 0.62 2k52A10 ARG 60 H -0.04 0.71 0.17 -0.55 8.46 8.75 2k52A10 ARG 60 HA -0.01 0.17 0.77 -0.75 4.34 4.52 2k52A10 ARG 60 HB2 -0.02 -0.14 0.24 -0.04 1.90 1.94 2k52A10 ARG 60 HB3 -0.01 -0.09 0.08 -0.04 1.80 1.74 2k52A10 ARG 60 HG2 -0.02 0.00 -0.09 -0.04 1.67 1.52 2k52A10 ARG 60 HG3 -0.04 0.12 -0.06 -0.04 1.67 1.65 2k52A10 ARG 60 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2k52A10 ARG 60 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2k52A10 PRO 61 HA -0.00 0.12 0.28 -0.51 4.44 4.34 2k52A10 PRO 61 HB2 0.00 0.06 0.04 -0.04 2.28 2.33 2k52A10 PRO 61 HB3 0.00 0.08 0.10 -0.04 2.02 2.16 2k52A10 PRO 61 HG2 -0.00 -0.11 0.18 -0.04 2.03 2.06 2k52A10 PRO 61 HG3 0.00 0.10 0.13 -0.04 2.03 2.22 2k52A10 PRO 61 HD2 -0.00 0.06 0.34 -0.04 3.68 4.03 2k52A10 PRO 61 HD3 -0.00 0.36 0.18 -0.04 3.65 4.15 2k52A10 GLU 62 H -0.00 0.13 0.03 -0.55 8.60 8.21 2k52A10 GLU 62 HA -0.00 0.12 0.41 -0.75 4.29 4.07 2k52A10 GLU 62 HB2 -0.00 0.05 0.03 -0.04 2.09 2.13 2k52A10 GLU 62 HB3 -0.00 0.01 0.11 -0.04 1.99 2.07 2k52A10 GLU 62 HG2 -0.00 -0.08 0.07 -0.04 2.34 2.29 2k52A10 GLU 62 HG3 -0.00 0.05 -0.09 -0.04 2.34 2.26 2k52A10 LYS 63 H -0.00 -0.02 -0.32 -0.55 8.42 7.53 2k52A10 LYS 63 HA -0.00 0.13 0.47 -0.75 4.32 4.17 2k52A10 LYS 63 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 2k52A10 LYS 63 HB3 -0.00 0.03 0.06 -0.04 1.79 1.83 2k52A10 LYS 63 HG2 -0.01 -0.08 -0.02 -0.04 1.46 1.32 2k52A10 LYS 63 HG3 -0.01 0.01 -0.00 -0.04 1.46 1.42 2k52A10 LYS 63 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 2k52A10 LYS 63 HD3 -0.00 0.03 -0.15 -0.04 1.68 1.52 2k52A10 LYS 63 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2k52A10 LYS 63 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 2k52A10 ARG 64 H -0.00 0.22 -0.45 -0.55 8.46 7.68 2k52A10 ARG 64 HA -0.00 0.06 0.29 -0.75 4.34 3.93 2k52A10 ARG 64 HB2 0.01 0.15 -0.02 -0.04 1.90 2.00 2k52A10 ARG 64 HB3 0.01 -0.07 0.18 -0.04 1.80 1.88 2k52A10 ARG 64 HG2 0.00 0.01 0.03 -0.04 1.67 1.66 2k52A10 ARG 64 HG3 0.00 0.11 -0.32 -0.04 1.67 1.42 2k52A10 ARG 64 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2k52A10 ARG 64 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.11 2k52A10 GLU 65 H -0.01 0.13 -0.25 -0.55 8.60 7.93 2k52A10 GLU 65 HA 0.00 0.18 0.86 -0.75 4.29 4.58 2k52A10 GLU 65 HB2 -0.02 -0.09 0.02 -0.04 2.09 1.96 2k52A10 GLU 65 HB3 -0.03 -0.03 -0.08 -0.04 1.99 1.81 2k52A10 GLU 65 HG2 0.05 0.03 -0.13 -0.04 2.34 2.25 2k52A10 GLU 65 HG3 0.01 0.26 -0.29 -0.04 2.34 2.28 2k52A10 ILE 66 H -0.11 0.24 0.21 -0.55 8.25 8.04 2k52A10 ILE 66 HA -0.15 0.28 1.12 -0.75 4.18 4.68 2k52A10 ILE 66 HB -0.32 0.02 0.15 -0.04 1.89 1.70 2k52A10 ILE 66 HG12 -0.06 -0.06 -0.08 -0.04 1.49 1.25 2k52A10 ILE 66 HG13 -0.06 0.03 -0.24 -0.04 1.21 0.90 2k52A10 ILE 66 HG23 -0.25 0.01 -0.23 -0.04 0.93 0.42 2k52A10 ILE 66 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 2k52A10 ASP 67 H -0.18 0.58 0.28 -0.55 8.40 8.53 2k52A10 ASP 67 HA -0.26 0.21 0.73 -0.75 4.63 4.56 2k52A10 ASP 67 HB2 -0.08 -0.25 0.23 -0.04 2.71 2.57 2k52A10 ASP 67 HB3 -0.07 0.08 0.11 -0.04 2.70 2.78 2k52A10 PHE 68 H -0.08 0.62 0.41 -0.55 8.34 8.74 2k52A10 PHE 68 HA -0.01 0.24 0.93 -0.75 4.62 5.03 2k52A10 PHE 68 HB2 -0.01 -0.07 -0.17 -0.04 3.15 2.86 2k52A10 PHE 68 HB3 0.00 0.02 -0.15 -0.04 3.06 2.89 2k52A10 PHE 68 HD2 0.01 0.00 -0.38 -0.04 7.28 6.86 2k52A10 PHE 68 HE2 0.02 0.05 -0.18 -0.04 7.38 7.22 2k52A10 PHE 68 HZ -0.01 -0.01 -0.30 -0.04 7.32 6.96 2k52A10 LYS 69 H 0.14 0.48 0.29 -0.55 8.42 8.77 2k52A10 LYS 69 HA 0.08 0.15 0.90 -0.75 4.32 4.69 2k52A10 LYS 69 HB2 0.02 -0.04 -0.02 -0.04 1.87 1.79 2k52A10 LYS 69 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.80 2k52A10 LYS 69 HG2 0.01 0.11 -0.15 -0.04 1.46 1.39 2k52A10 LYS 69 HG3 0.03 0.04 0.17 -0.04 1.46 1.66 2k52A10 LYS 69 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 2k52A10 LYS 69 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 2k52A10 LYS 69 HE2 -0.08 -0.04 -0.09 -0.04 2.99 2.74 2k52A10 LYS 69 HE3 -0.08 0.00 -0.16 -0.04 2.99 2.71 2k52A10 TYR 70 H 0.14 0.67 0.22 -0.55 8.29 8.77 2k52A10 TYR 70 HA -0.04 0.12 0.70 -0.75 4.56 4.59 2k52A10 TYR 70 HB2 -0.01 0.01 0.06 -0.04 3.06 3.08 2k52A10 TYR 70 HB3 -0.01 -0.06 0.38 -0.04 2.98 3.24 2k52A10 TYR 70 HD2 -0.02 0.03 -0.06 -0.04 7.15 7.06 2k52A10 TYR 70 HE2 -0.01 0.04 -0.03 -0.04 6.85 6.80 2k52A10 ILE 71 H -0.39 0.38 0.35 -0.55 8.25 8.04 2k52A10 ILE 71 HA -0.13 0.23 0.91 -0.75 4.18 4.44 2k52A10 ILE 71 HB -0.12 0.01 -0.06 -0.04 1.89 1.68 2k52A10 ILE 71 HG12 -0.27 0.09 0.16 -0.04 1.49 1.42 2k52A10 ILE 71 HG13 -0.20 -0.06 0.07 -0.04 1.21 0.98 2k52A10 ILE 71 HG23 -0.26 0.00 -0.15 -0.04 0.93 0.48 2k52A10 ILE 71 HD13 -0.36 -0.01 -0.17 -0.04 0.88 0.31 2k52A10 PRO 72 HA -0.12 0.07 0.46 -0.51 4.44 4.34 2k52A10 PRO 72 HB2 0.01 0.01 0.23 -0.04 2.28 2.49 2k52A10 PRO 72 HB3 0.05 0.01 0.10 -0.04 2.02 2.14 2k52A10 PRO 72 HG2 0.03 0.05 0.08 -0.04 2.03 2.16 2k52A10 PRO 72 HG3 0.09 -0.00 0.05 -0.04 2.03 2.13 2k52A10 PRO 72 HD2 -0.02 0.10 0.12 -0.04 3.68 3.85 2k52A10 PRO 72 HD3 -0.02 0.24 0.25 -0.04 3.65 4.08 2k52A10 LEU 73 H -0.16 0.62 0.11 -0.55 8.37 8.40 2k52A10 LEU 73 HA -0.01 0.08 0.78 -0.75 4.35 4.46 2k52A10 LEU 73 HB2 0.00 -0.02 -0.09 -0.04 1.64 1.50 2k52A10 LEU 73 HB3 -0.03 0.03 0.13 -0.04 1.64 1.72 2k52A10 LEU 73 HG 0.05 -0.01 -0.03 -0.04 1.64 1.60 2k52A10 LEU 73 HD13 0.17 -0.00 -0.08 -0.04 0.93 0.98 2k52A10 LEU 73 HD23 0.00 -0.01 -0.20 -0.04 0.89 0.64 2k52A10 GLU 74 H -0.01 0.16 0.04 -0.55 8.60 8.25 2k52A10 GLU 74 HA -0.01 0.25 0.73 -0.75 4.29 4.51 2k52A10 GLU 74 HB2 0.00 0.01 0.04 -0.04 2.09 2.11 2k52A10 GLU 74 HB3 0.00 0.02 -0.12 -0.04 1.99 1.85 2k52A10 GLU 74 HG2 0.00 0.06 -0.00 -0.04 2.34 2.36 2k52A10 GLU 74 HG3 -0.00 -0.00 0.05 -0.04 2.34 2.35