============================================================================= 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 5.379 10.294 -6.504 -99.200 -91.000 TYR 9 0.840 -0.421 10.860 0.189 -99.200 -91.000 TYR 19 0.840 -5.652 -10.200 -0.664 -99.200 -91.000 PHE 22 1.000 -5.606 -5.184 2.921 -99.200 -91.000 PHE 68 1.000 -1.426 2.441 -0.705 -99.200 -91.000 TYR 70 0.840 9.770 0.111 -3.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k52A15 MET 1 HA 0.00 -0.08 0.21 -0.75 4.52 3.90 2k52A15 MET 1 HB2 -0.00 -0.02 0.04 -0.04 2.15 2.13 2k52A15 MET 1 HB3 -0.05 -0.07 0.02 -0.04 2.03 1.90 2k52A15 MET 1 HG2 -0.11 0.12 -0.32 -0.04 2.63 2.28 2k52A15 MET 1 HG3 0.02 -0.02 -0.01 -0.04 2.56 2.52 2k52A15 MET 1 HE3 -0.29 -0.00 -0.19 -0.04 2.10 1.58 2k52A15 ASP 2 H -0.00 0.10 0.07 -0.55 8.40 8.02 2k52A15 ASP 2 HA -0.03 0.19 0.80 -0.75 4.63 4.83 2k52A15 ASP 2 HB2 0.00 0.03 -0.02 -0.04 2.71 2.68 2k52A15 ASP 2 HB3 0.01 -0.00 -0.03 -0.04 2.70 2.64 2k52A15 VAL 3 H -0.00 0.14 0.07 -0.55 8.24 7.90 2k52A15 VAL 3 HA 0.03 0.18 0.75 -0.75 4.13 4.33 2k52A15 VAL 3 HB 0.05 -0.03 -0.03 -0.04 2.12 2.07 2k52A15 VAL 3 HG13 0.27 0.01 -0.21 -0.04 0.97 0.99 2k52A15 VAL 3 HG23 -0.22 0.01 -0.23 -0.04 0.95 0.46 2k52A15 GLU 4 H 0.24 0.17 0.12 -0.55 8.60 8.59 2k52A15 GLU 4 HA 0.08 0.22 0.90 -0.75 4.29 4.74 2k52A15 GLU 4 HB2 0.12 -0.03 0.04 -0.04 2.09 2.17 2k52A15 GLU 4 HB3 0.07 0.08 0.04 -0.04 1.99 2.14 2k52A15 GLU 4 HG2 0.06 0.04 -0.10 -0.04 2.34 2.30 2k52A15 GLU 4 HG3 0.10 -0.03 -0.21 -0.04 2.34 2.15 2k52A15 PRO 5 HA 0.08 -0.02 0.17 -0.51 4.44 4.17 2k52A15 PRO 5 HB2 0.04 0.03 0.12 -0.04 2.28 2.44 2k52A15 PRO 5 HB3 0.04 0.17 0.16 -0.04 2.02 2.35 2k52A15 PRO 5 HG2 0.03 0.07 0.16 -0.04 2.03 2.24 2k52A15 PRO 5 HG3 0.04 -0.25 0.19 -0.04 2.03 1.96 2k52A15 PRO 5 HD2 0.05 0.11 0.22 -0.04 3.68 4.02 2k52A15 PRO 5 HD3 0.05 0.20 0.30 -0.04 3.65 4.16 2k52A15 GLY 6 H 0.09 0.62 0.26 -0.55 8.43 8.85 2k52A15 GLY 6 HA2 0.07 0.02 0.37 -0.51 4.01 3.96 2k52A15 GLY 6 HA3 0.08 0.09 0.69 -0.51 4.01 4.36 2k52A15 LYS 7 H 0.13 0.28 -0.03 -0.55 8.42 8.25 2k52A15 LYS 7 HA 0.12 0.09 0.55 -0.75 4.32 4.33 2k52A15 LYS 7 HB2 0.24 0.03 0.11 -0.04 1.87 2.21 2k52A15 LYS 7 HB3 -0.24 0.03 0.01 -0.04 1.79 1.56 2k52A15 LYS 7 HG2 0.10 0.09 -0.23 -0.04 1.46 1.38 2k52A15 LYS 7 HG3 0.14 -0.08 0.01 -0.04 1.46 1.48 2k52A15 LYS 7 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 2k52A15 LYS 7 HD3 0.02 0.05 -0.13 -0.04 1.68 1.58 2k52A15 LYS 7 HE2 0.04 0.05 -0.10 -0.04 2.99 2.94 2k52A15 LYS 7 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.92 2k52A15 PHE 8 H 0.13 0.14 0.19 -0.55 8.34 8.24 2k52A15 PHE 8 HA -0.13 0.11 0.75 -0.75 4.62 4.59 2k52A15 PHE 8 HB2 -0.20 -0.02 0.17 -0.04 3.15 3.06 2k52A15 PHE 8 HB3 -0.15 0.02 -0.03 -0.04 3.06 2.86 2k52A15 PHE 8 HD2 -0.09 -0.06 -0.05 -0.04 7.28 7.03 2k52A15 PHE 8 HE2 -0.05 0.05 -0.01 -0.04 7.38 7.33 2k52A15 PHE 8 HZ -0.04 -0.00 -0.02 -0.04 7.32 7.22 2k52A15 TYR 9 H -0.04 0.62 0.36 -0.55 8.29 8.68 2k52A15 TYR 9 HA -0.00 0.13 0.74 -0.75 4.56 4.67 2k52A15 TYR 9 HB2 -0.10 -0.02 -0.06 -0.04 3.06 2.84 2k52A15 TYR 9 HB3 -0.06 0.07 0.05 -0.04 2.98 3.00 2k52A15 TYR 9 HD2 0.03 -0.01 -0.07 -0.04 7.15 7.05 2k52A15 TYR 9 HE2 0.05 -0.07 -0.01 -0.04 6.85 6.77 2k52A15 LYS 10 H 0.13 0.22 0.20 -0.55 8.42 8.41 2k52A15 LYS 10 HA -0.06 0.15 1.04 -0.75 4.32 4.70 2k52A15 LYS 10 HB2 -0.00 -0.04 -0.03 -0.04 1.87 1.76 2k52A15 LYS 10 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 2k52A15 LYS 10 HG2 -0.01 0.09 -0.20 -0.04 1.46 1.29 2k52A15 LYS 10 HG3 -0.03 -0.05 -0.25 -0.04 1.46 1.10 2k52A15 LYS 10 HD2 0.00 0.00 -0.09 -0.04 1.69 1.56 2k52A15 LYS 10 HD3 -0.00 -0.00 -0.13 -0.04 1.68 1.51 2k52A15 LYS 10 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 2k52A15 LYS 10 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2k52A15 GLY 11 H -0.07 0.61 0.26 -0.55 8.43 8.69 2k52A15 GLY 11 HA2 -0.02 0.21 0.71 -0.51 4.01 4.40 2k52A15 GLY 11 HA3 -0.06 -0.02 0.08 -0.51 4.01 3.49 2k52A15 VAL 12 H 0.01 0.53 0.25 -0.55 8.24 8.47 2k52A15 VAL 12 HA 0.01 0.23 0.96 -0.75 4.13 4.57 2k52A15 VAL 12 HB 0.01 -0.00 -0.10 -0.04 2.12 1.98 2k52A15 VAL 12 HG13 0.02 0.02 -0.01 -0.04 0.97 0.95 2k52A15 VAL 12 HG23 0.01 0.05 -0.27 -0.04 0.95 0.70 2k52A15 VAL 13 H 0.02 0.63 0.14 -0.55 8.24 8.48 2k52A15 VAL 13 HA 0.06 0.10 0.51 -0.75 4.13 4.05 2k52A15 VAL 13 HB 0.02 -0.09 0.19 -0.04 2.12 2.20 2k52A15 VAL 13 HG13 0.04 -0.02 -0.36 -0.04 0.97 0.59 2k52A15 VAL 13 HG23 0.03 0.07 -0.05 -0.04 0.95 0.95 2k52A15 THR 14 H 0.09 0.75 0.44 -0.55 8.28 9.01 2k52A15 THR 14 HA 0.03 0.12 0.69 -0.75 4.39 4.48 2k52A15 THR 14 HB 0.02 -0.01 0.03 -0.04 4.32 4.32 2k52A15 THR 14 HG23 0.05 0.01 0.00 -0.04 1.22 1.25 2k52A15 ARG 15 H 0.10 0.24 0.24 -0.55 8.46 8.49 2k52A15 ARG 15 HA 0.03 0.11 0.48 -0.75 4.34 4.20 2k52A15 ARG 15 HB2 0.02 0.03 0.01 -0.04 1.90 1.93 2k52A15 ARG 15 HB3 0.01 0.16 -0.02 -0.04 1.80 1.91 2k52A15 ARG 15 HG2 0.02 -0.04 -0.10 -0.04 1.67 1.52 2k52A15 ARG 15 HG3 0.13 -0.08 -0.08 -0.04 1.67 1.59 2k52A15 ARG 15 HD2 -0.14 0.00 -0.06 -0.04 3.22 2.98 2k52A15 ARG 15 HD3 -0.01 0.00 -0.10 -0.04 3.22 3.08 2k52A15 ILE 16 H 0.02 0.19 0.10 -0.55 8.25 8.01 2k52A15 ILE 16 HA -0.01 0.07 0.85 -0.75 4.18 4.33 2k52A15 ILE 16 HB -0.00 -0.01 0.17 -0.04 1.89 2.00 2k52A15 ILE 16 HG12 0.01 -0.16 -0.16 -0.04 1.49 1.13 2k52A15 ILE 16 HG13 -0.00 0.29 -0.05 -0.04 1.21 1.41 2k52A15 ILE 16 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 2k52A15 ILE 16 HD13 0.00 -0.02 -0.27 -0.04 0.88 0.55 2k52A15 GLU 17 H -0.10 0.47 0.46 -0.55 8.60 8.88 2k52A15 GLU 17 HA -0.08 0.15 0.82 -0.75 4.29 4.43 2k52A15 GLU 17 HB2 -0.62 0.22 0.13 -0.04 2.09 1.77 2k52A15 GLU 17 HB3 -0.88 -0.10 0.08 -0.04 1.99 1.05 2k52A15 GLU 17 HG2 0.12 -0.02 -0.13 -0.04 2.34 2.27 2k52A15 GLU 17 HG3 0.23 0.01 -0.06 -0.04 2.34 2.49 2k52A15 LYS 18 H -0.02 0.19 0.16 -0.55 8.42 8.19 2k52A15 LYS 18 HA -0.01 0.14 0.43 -0.75 4.32 4.13 2k52A15 LYS 18 HB2 0.12 -0.00 0.11 -0.04 1.87 2.06 2k52A15 LYS 18 HB3 0.06 0.03 0.19 -0.04 1.79 2.03 2k52A15 LYS 18 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 2k52A15 LYS 18 HG3 0.03 -0.01 0.06 -0.04 1.46 1.50 2k52A15 LYS 18 HD2 0.04 0.00 0.04 -0.04 1.69 1.73 2k52A15 LYS 18 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 2k52A15 LYS 18 HE2 0.06 -0.00 0.04 -0.04 2.99 3.05 2k52A15 LYS 18 HE3 0.08 -0.01 0.03 -0.04 2.99 3.05 2k52A15 TYR 19 H -0.37 -0.02 -0.75 -0.55 8.29 6.60 2k52A15 TYR 19 HA -0.01 0.18 0.68 -0.75 4.56 4.66 2k52A15 TYR 19 HB2 -0.02 -0.00 0.14 -0.04 3.06 3.14 2k52A15 TYR 19 HB3 0.00 0.06 -0.07 -0.04 2.98 2.93 2k52A15 TYR 19 HD2 -0.01 -0.02 -0.17 -0.04 7.15 6.91 2k52A15 TYR 19 HE2 0.06 0.01 -0.08 -0.04 6.85 6.81 2k52A15 GLY 20 H -0.24 0.37 -0.01 -0.55 8.43 8.00 2k52A15 GLY 20 HA2 -0.10 0.05 0.39 -0.51 4.01 3.84 2k52A15 GLY 20 HA3 -0.20 0.14 0.59 -0.51 4.01 4.03 2k52A15 ALA 21 H -0.13 0.55 0.30 -0.55 8.40 8.58 2k52A15 ALA 21 HA -0.07 0.15 1.18 -0.75 4.34 4.85 2k52A15 ALA 21 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.37 2k52A15 PHE 22 H 0.17 0.38 0.29 -0.55 8.34 8.62 2k52A15 PHE 22 HA 0.05 0.35 0.90 -0.75 4.62 5.16 2k52A15 PHE 22 HB2 -0.00 -0.08 0.25 -0.04 3.15 3.27 2k52A15 PHE 22 HB3 0.02 0.04 0.04 -0.04 3.06 3.13 2k52A15 PHE 22 HD2 -0.03 0.05 -0.05 -0.04 7.28 7.21 2k52A15 PHE 22 HE2 0.01 -0.00 -0.10 -0.04 7.38 7.25 2k52A15 PHE 22 HZ 0.18 0.01 -0.08 -0.04 7.32 7.38 2k52A15 ILE 23 H 0.25 0.42 0.17 -0.55 8.25 8.54 2k52A15 ILE 23 HA 0.12 0.26 0.88 -0.75 4.18 4.68 2k52A15 ILE 23 HB 0.23 -0.06 -0.13 -0.04 1.89 1.89 2k52A15 ILE 23 HG12 0.06 0.01 -0.40 -0.04 1.49 1.11 2k52A15 ILE 23 HG13 0.12 0.07 -0.42 -0.04 1.21 0.94 2k52A15 ILE 23 HG23 -0.04 0.01 -0.52 -0.04 0.93 0.34 2k52A15 ILE 23 HD13 0.02 -0.00 -0.24 -0.04 0.88 0.62 2k52A15 ASN 24 H 0.07 0.65 0.29 -0.55 8.53 9.01 2k52A15 ASN 24 HA 0.10 0.21 1.08 -0.75 4.76 5.39 2k52A15 ASN 24 HB2 0.04 -0.05 0.20 -0.04 2.88 3.03 2k52A15 ASN 24 HB3 0.03 0.15 0.06 -0.04 2.79 2.98 2k52A15 ASN 24 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.99 2k52A15 ASN 24 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.67 2k52A15 LEU 25 H 0.06 0.28 0.12 -0.55 8.37 8.28 2k52A15 LEU 25 HA -0.04 0.22 0.75 -0.75 4.35 4.52 2k52A15 LEU 25 HB2 -0.09 -0.02 -0.09 -0.04 1.64 1.41 2k52A15 LEU 25 HB3 -0.19 0.03 -0.00 -0.04 1.64 1.44 2k52A15 LEU 25 HG 0.06 -0.01 -0.22 -0.04 1.64 1.42 2k52A15 LEU 25 HD13 -0.08 -0.01 -0.19 -0.04 0.93 0.61 2k52A15 LEU 25 HD23 -0.25 -0.01 -0.47 -0.04 0.89 0.11 2k52A15 ASN 26 H -0.00 0.33 0.10 -0.55 8.53 8.41 2k52A15 ASN 26 HA -0.02 0.15 0.56 -0.75 4.76 4.70 2k52A15 ASN 26 HB2 -0.07 0.17 -0.17 -0.04 2.88 2.77 2k52A15 ASN 26 HB3 -0.04 -0.04 -0.06 -0.04 2.79 2.62 2k52A15 ASN 26 HD21 -0.03 0.34 0.02 -0.04 7.03 7.32 2k52A15 ASN 26 HD22 -0.01 0.01 0.03 -0.04 7.74 7.72 2k52A15 GLU 27 H -0.01 0.20 0.14 -0.55 8.60 8.39 2k52A15 GLU 27 HA 0.00 0.09 0.38 -0.75 4.29 4.01 2k52A15 GLU 27 HB2 -0.00 0.01 0.14 -0.04 2.09 2.20 2k52A15 GLU 27 HB3 -0.00 0.00 0.10 -0.04 1.99 2.05 2k52A15 GLU 27 HG2 0.00 0.03 -0.14 -0.04 2.34 2.18 2k52A15 GLU 27 HG3 0.00 0.00 0.07 -0.04 2.34 2.38 2k52A15 GLN 28 H -0.00 0.07 -0.28 -0.55 8.47 7.71 2k52A15 GLN 28 HA 0.00 0.21 0.78 -0.75 4.36 4.60 2k52A15 GLN 28 HB2 -0.00 0.06 0.03 -0.04 2.15 2.19 2k52A15 GLN 28 HB3 -0.00 0.00 0.15 -0.04 2.02 2.13 2k52A15 GLN 28 HG2 -0.00 -0.10 -0.16 -0.04 2.40 2.09 2k52A15 GLN 28 HG3 -0.00 0.02 -0.03 -0.04 2.39 2.34 2k52A15 GLN 28 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.91 2k52A15 GLN 28 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2k52A15 VAL 29 H 0.01 0.47 -0.39 -0.55 8.24 7.78 2k52A15 VAL 29 HA 0.02 0.18 0.91 -0.75 4.13 4.48 2k52A15 VAL 29 HB -0.02 -0.13 0.03 -0.04 2.12 1.96 2k52A15 VAL 29 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.74 2k52A15 VAL 29 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 2k52A15 ARG 30 H 0.05 0.27 0.13 -0.55 8.46 8.36 2k52A15 ARG 30 HA 0.14 0.16 0.91 -0.75 4.34 4.79 2k52A15 ARG 30 HB2 0.06 0.05 -0.15 -0.04 1.90 1.82 2k52A15 ARG 30 HB3 0.06 0.01 0.00 -0.04 1.80 1.83 2k52A15 ARG 30 HG2 0.26 0.10 -0.19 -0.04 1.67 1.80 2k52A15 ARG 30 HG3 0.09 -0.04 -0.11 -0.04 1.67 1.57 2k52A15 ARG 30 HD2 0.08 -0.03 -0.12 -0.04 3.22 3.11 2k52A15 ARG 30 HD3 -0.02 -0.00 -0.07 -0.04 3.22 3.08 2k52A15 GLY 31 H 0.27 0.62 0.25 -0.55 8.43 9.03 2k52A15 GLY 31 HA2 -0.11 0.19 0.93 -0.51 4.01 4.51 2k52A15 GLY 31 HA3 -0.47 -0.01 0.28 -0.51 4.01 3.29 2k52A15 LEU 32 H -0.67 0.63 0.27 -0.55 8.37 8.06 2k52A15 LEU 32 HA -0.40 0.15 0.90 -0.75 4.35 4.25 2k52A15 LEU 32 HB2 -0.63 0.01 -0.16 -0.04 1.64 0.82 2k52A15 LEU 32 HB3 -0.29 0.05 0.13 -0.04 1.64 1.49 2k52A15 LEU 32 HG -0.25 -0.01 -0.36 -0.04 1.64 0.98 2k52A15 LEU 32 HD13 -1.06 -0.01 -0.33 -0.04 0.93 -0.51 2k52A15 LEU 32 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 2k52A15 LEU 33 H -0.07 0.75 0.27 -0.55 8.37 8.77 2k52A15 LEU 33 HA 0.13 0.06 0.80 -0.75 4.35 4.59 2k52A15 LEU 33 HB2 0.20 0.00 -0.05 -0.04 1.64 1.75 2k52A15 LEU 33 HB3 0.05 -0.02 0.17 -0.04 1.64 1.80 2k52A15 LEU 33 HG 0.05 0.05 -0.36 -0.04 1.64 1.33 2k52A15 LEU 33 HD13 0.12 0.02 -0.30 -0.04 0.93 0.72 2k52A15 LEU 33 HD23 0.08 -0.01 -0.19 -0.04 0.89 0.73 2k52A15 ARG 34 H 0.03 0.38 0.25 -0.55 8.46 8.57 2k52A15 ARG 34 HA -0.02 0.23 0.57 -0.75 4.34 4.37 2k52A15 ARG 34 HB2 0.01 0.02 0.18 -0.04 1.90 2.07 2k52A15 ARG 34 HB3 0.00 -0.06 0.10 -0.04 1.80 1.80 2k52A15 ARG 34 HG2 -0.01 0.09 0.04 -0.04 1.67 1.74 2k52A15 ARG 34 HG3 -0.03 -0.00 0.12 -0.04 1.67 1.72 2k52A15 ARG 34 HD2 -0.00 0.02 0.05 -0.04 3.22 3.24 2k52A15 ARG 34 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.21 2k52A15 PRO 35 HA -0.01 0.05 0.40 -0.51 4.44 4.36 2k52A15 PRO 35 HB2 -0.00 0.07 0.02 -0.04 2.28 2.32 2k52A15 PRO 35 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.04 2k52A15 PRO 35 HG2 0.01 0.10 0.01 -0.04 2.03 2.11 2k52A15 PRO 35 HG3 -0.01 0.02 -0.10 -0.04 2.03 1.89 2k52A15 PRO 35 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2k52A15 PRO 35 HD3 -0.01 0.31 0.16 -0.04 3.65 4.07 2k52A15 ARG 36 H 0.00 0.14 -0.07 -0.55 8.46 7.98 2k52A15 ARG 36 HA -0.00 0.15 0.36 -0.75 4.34 4.10 2k52A15 ARG 36 HB2 0.01 -0.01 0.01 -0.04 1.90 1.87 2k52A15 ARG 36 HB3 0.00 0.05 0.08 -0.04 1.80 1.90 2k52A15 ARG 36 HG2 0.00 0.04 0.03 -0.04 1.67 1.70 2k52A15 ARG 36 HG3 0.01 -0.07 0.08 -0.04 1.67 1.65 2k52A15 ARG 36 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 2k52A15 ARG 36 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 2k52A15 ASP 37 H 0.01 0.07 -0.56 -0.55 8.40 7.38 2k52A15 ASP 37 HA 0.02 0.21 0.69 -0.75 4.63 4.80 2k52A15 ASP 37 HB2 0.04 0.08 0.18 -0.04 2.71 2.96 2k52A15 ASP 37 HB3 0.04 -0.08 0.29 -0.04 2.70 2.91 2k52A15 MET 38 H 0.00 0.34 -0.48 -0.55 8.47 7.78 2k52A15 MET 38 HA 0.02 -0.08 0.77 -0.75 4.52 4.48 2k52A15 MET 38 HB2 -0.05 0.15 0.23 -0.04 2.15 2.44 2k52A15 MET 38 HB3 -0.12 0.27 -0.01 -0.04 2.03 2.13 2k52A15 MET 38 HG2 -0.00 0.24 0.05 -0.04 2.63 2.88 2k52A15 MET 38 HG3 -0.03 -0.19 -0.11 -0.04 2.56 2.19 2k52A15 MET 38 HE3 -0.08 -0.01 -0.22 -0.04 2.10 1.75 2k52A15 ILE 39 H 0.04 0.11 0.10 -0.55 8.25 7.95 2k52A15 ILE 39 HA -0.01 0.13 0.34 -0.75 4.18 3.88 2k52A15 ILE 39 HB 0.17 -0.19 0.06 -0.04 1.89 1.89 2k52A15 ILE 39 HG12 0.17 0.16 0.07 -0.04 1.49 1.84 2k52A15 ILE 39 HG13 0.12 -0.03 0.02 -0.04 1.21 1.28 2k52A15 ILE 39 HG23 0.04 0.00 -0.11 -0.04 0.93 0.82 2k52A15 ILE 39 HD13 0.04 -0.00 -0.06 -0.04 0.88 0.82 2k52A15 SER 40 H -0.40 -0.03 0.03 -0.55 8.46 7.51 2k52A15 SER 40 HA -0.10 0.19 0.62 -0.75 4.49 4.45 2k52A15 SER 40 HB2 -0.09 0.03 -0.01 -0.04 3.95 3.83 2k52A15 SER 40 HB3 -0.04 0.00 0.01 -0.04 3.93 3.87 2k52A15 LEU 41 H -0.68 -0.08 -0.02 -0.55 8.37 7.05 2k52A15 LEU 41 HA -0.16 0.12 0.51 -0.75 4.35 4.07 2k52A15 LEU 41 HB2 -0.41 -0.06 -0.02 -0.04 1.64 1.11 2k52A15 LEU 41 HB3 -0.14 0.07 -0.09 -0.04 1.64 1.43 2k52A15 LEU 41 HG -0.29 -0.07 -0.04 -0.04 1.64 1.21 2k52A15 LEU 41 HD13 0.04 0.01 -0.05 -0.04 0.93 0.89 2k52A15 LEU 41 HD23 -0.06 0.03 -0.06 -0.04 0.89 0.76 2k52A15 ARG 42 H -0.08 0.16 0.11 -0.55 8.46 8.09 2k52A15 ARG 42 HA -0.06 0.28 0.81 -0.75 4.34 4.61 2k52A15 ARG 42 HB2 -0.04 -0.01 0.05 -0.04 1.90 1.86 2k52A15 ARG 42 HB3 -0.03 -0.15 0.05 -0.04 1.80 1.63 2k52A15 ARG 42 HG2 -0.06 0.11 -0.25 -0.04 1.67 1.43 2k52A15 ARG 42 HG3 -0.04 0.01 -0.04 -0.04 1.67 1.56 2k52A15 ARG 42 HD2 -0.03 -0.10 0.03 -0.04 3.22 3.08 2k52A15 ARG 42 HD3 -0.05 0.15 0.01 -0.04 3.22 3.30 2k52A15 LEU 43 H -0.03 0.26 0.09 -0.55 8.37 8.14 2k52A15 LEU 43 HA -0.03 0.08 0.44 -0.75 4.35 4.09 2k52A15 LEU 43 HB2 -0.02 0.01 0.03 -0.04 1.64 1.61 2k52A15 LEU 43 HB3 -0.03 0.08 -0.01 -0.04 1.64 1.64 2k52A15 LEU 43 HG -0.03 -0.00 0.03 -0.04 1.64 1.60 2k52A15 LEU 43 HD13 -0.04 0.04 -0.07 -0.04 0.93 0.81 2k52A15 LEU 43 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.67 2k52A15 GLU 44 H -0.02 0.04 -0.31 -0.55 8.60 7.77 2k52A15 GLU 44 HA -0.01 0.11 0.32 -0.75 4.29 3.95 2k52A15 GLU 44 HB2 -0.02 0.00 -0.06 -0.04 2.09 1.97 2k52A15 GLU 44 HB3 -0.01 0.05 0.05 -0.04 1.99 2.03 2k52A15 GLU 44 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 2k52A15 GLU 44 HG3 -0.02 -0.12 0.04 -0.04 2.34 2.20 2k52A15 ASN 45 H -0.03 0.34 -0.64 -0.55 8.53 7.65 2k52A15 ASN 45 HA -0.01 0.19 0.75 -0.75 4.76 4.93 2k52A15 ASN 45 HB2 -0.04 -0.03 0.03 -0.04 2.88 2.81 2k52A15 ASN 45 HB3 -0.02 0.00 0.12 -0.04 2.79 2.85 2k52A15 ASN 45 HD21 -0.05 -0.06 0.04 -0.04 7.03 6.92 2k52A15 ASN 45 HD22 -0.03 0.05 -0.03 -0.04 7.74 7.68 2k52A15 LEU 46 H -0.02 0.33 -0.23 -0.55 8.37 7.90 2k52A15 LEU 46 HA -0.00 0.08 0.71 -0.75 4.35 4.38 2k52A15 LEU 46 HB2 -0.01 0.05 0.08 -0.04 1.64 1.72 2k52A15 LEU 46 HB3 0.00 -0.02 -0.06 -0.04 1.64 1.52 2k52A15 LEU 46 HG -0.02 0.17 -0.09 -0.04 1.64 1.65 2k52A15 LEU 46 HD13 -0.00 -0.02 -0.18 -0.04 0.93 0.68 2k52A15 LEU 46 HD23 -0.02 -0.02 -0.24 -0.04 0.89 0.58 2k52A15 ASN 47 H 0.00 0.14 0.14 -0.55 8.53 8.27 2k52A15 ASN 47 HA 0.00 0.20 0.85 -0.75 4.76 5.06 2k52A15 ASN 47 HB2 0.00 -0.03 -0.05 -0.04 2.88 2.77 2k52A15 ASN 47 HB3 0.00 0.04 -0.01 -0.04 2.79 2.79 2k52A15 ASN 47 HD21 0.00 -0.08 0.00 -0.04 7.03 6.91 2k52A15 ASN 47 HD22 -0.00 0.09 -0.12 -0.04 7.74 7.66 2k52A15 VAL 48 H 0.01 0.15 0.08 -0.55 8.24 7.93 2k52A15 VAL 48 HA 0.02 0.00 0.27 -0.75 4.13 3.67 2k52A15 VAL 48 HB 0.01 -0.03 0.17 -0.04 2.12 2.23 2k52A15 VAL 48 HG13 0.01 0.06 -0.07 -0.04 0.97 0.93 2k52A15 VAL 48 HG23 0.01 -0.03 0.03 -0.04 0.95 0.92 2k52A15 GLY 49 H 0.02 0.34 0.30 -0.55 8.43 8.55 2k52A15 GLY 49 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 2k52A15 GLY 49 HA3 0.01 0.17 0.86 -0.51 4.01 4.54 2k52A15 ASP 50 H 0.01 0.46 0.08 -0.55 8.40 8.41 2k52A15 ASP 50 HA 0.01 0.07 0.58 -0.75 4.63 4.54 2k52A15 ASP 50 HB2 0.01 -0.01 0.18 -0.04 2.71 2.85 2k52A15 ASP 50 HB3 0.02 0.05 -0.02 -0.04 2.70 2.71 2k52A15 GLU 51 H 0.01 0.15 0.23 -0.55 8.60 8.44 2k52A15 GLU 51 HA 0.00 0.21 0.94 -0.75 4.29 4.69 2k52A15 GLU 51 HB2 0.01 -0.05 0.17 -0.04 2.09 2.17 2k52A15 GLU 51 HB3 -0.00 0.02 -0.04 -0.04 1.99 1.93 2k52A15 GLU 51 HG2 0.00 0.01 -0.11 -0.04 2.34 2.20 2k52A15 GLU 51 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 2k52A15 ILE 52 H -0.01 0.69 0.34 -0.55 8.25 8.72 2k52A15 ILE 52 HA 0.02 0.14 0.91 -0.75 4.18 4.50 2k52A15 ILE 52 HB 0.01 -0.03 -0.09 -0.04 1.89 1.74 2k52A15 ILE 52 HG12 0.07 0.07 -0.22 -0.04 1.49 1.37 2k52A15 ILE 52 HG13 0.03 0.02 -0.54 -0.04 1.21 0.67 2k52A15 ILE 52 HG23 0.12 0.00 -0.18 -0.04 0.93 0.83 2k52A15 ILE 52 HD13 0.05 -0.02 -0.15 -0.04 0.88 0.72 2k52A15 ILE 53 H -0.07 0.15 0.15 -0.55 8.25 7.94 2k52A15 ILE 53 HA -0.11 0.14 0.96 -0.75 4.18 4.42 2k52A15 ILE 53 HB -0.20 -0.02 0.18 -0.04 1.89 1.81 2k52A15 ILE 53 HG12 -0.04 0.02 -0.04 -0.04 1.49 1.38 2k52A15 ILE 53 HG13 -0.05 -0.04 0.01 -0.04 1.21 1.09 2k52A15 ILE 53 HG23 -0.11 0.01 -0.15 -0.04 0.93 0.63 2k52A15 ILE 53 HD13 -0.04 0.00 -0.02 -0.04 0.88 0.79 2k52A15 VAL 54 H -0.19 0.72 0.39 -0.55 8.24 8.61 2k52A15 VAL 54 HA -0.24 0.20 1.01 -0.75 4.13 4.35 2k52A15 VAL 54 HB -0.18 -0.05 -0.10 -0.04 2.12 1.75 2k52A15 VAL 54 HG13 -0.08 -0.03 -0.45 -0.04 0.97 0.37 2k52A15 VAL 54 HG23 -0.73 -0.01 -0.20 -0.04 0.95 -0.03 2k52A15 GLN 55 H -0.20 0.66 0.31 -0.55 8.47 8.69 2k52A15 GLN 55 HA -0.20 0.22 1.00 -0.75 4.36 4.63 2k52A15 GLN 55 HB2 -0.70 -0.03 -0.03 -0.04 2.15 1.35 2k52A15 GLN 55 HB3 -0.23 -0.04 0.04 -0.04 2.02 1.74 2k52A15 GLN 55 HG2 -0.07 0.03 -0.45 -0.04 2.40 1.87 2k52A15 GLN 55 HG3 -0.23 0.08 -0.39 -0.04 2.39 1.81 2k52A15 GLN 55 HE21 0.17 0.41 -0.03 -0.04 6.97 7.48 2k52A15 GLN 55 HE22 0.12 -0.07 -0.02 -0.04 7.69 7.68 2k52A15 ALA 56 H 0.11 0.65 0.20 -0.55 8.40 8.82 2k52A15 ALA 56 HA 0.49 0.07 0.52 -0.75 4.34 4.67 2k52A15 ALA 56 HB3 0.29 -0.01 -0.03 -0.04 1.41 1.62 2k52A15 ILE 57 H 0.11 0.58 0.31 -0.55 8.25 8.70 2k52A15 ILE 57 HA 0.04 0.11 0.61 -0.75 4.18 4.18 2k52A15 ILE 57 HB 0.00 -0.13 0.08 -0.04 1.89 1.80 2k52A15 ILE 57 HG12 0.03 0.03 -0.12 -0.04 1.49 1.38 2k52A15 ILE 57 HG13 0.06 0.00 -0.27 -0.04 1.21 0.96 2k52A15 ILE 57 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 2k52A15 ILE 57 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 2k52A15 ASP 58 H -0.02 0.20 0.19 -0.55 8.40 8.23 2k52A15 ASP 58 HA 0.01 0.19 0.86 -0.75 4.63 4.95 2k52A15 ASP 58 HB2 -0.03 -0.08 0.10 -0.04 2.71 2.66 2k52A15 ASP 58 HB3 -0.01 0.03 -0.05 -0.04 2.70 2.63 2k52A15 VAL 59 H 0.02 0.23 0.05 -0.55 8.24 7.99 2k52A15 VAL 59 HA -0.03 0.18 0.93 -0.75 4.13 4.47 2k52A15 VAL 59 HB 0.04 0.02 0.15 -0.04 2.12 2.28 2k52A15 VAL 59 HG13 0.02 0.05 -0.07 -0.04 0.97 0.93 2k52A15 VAL 59 HG23 0.07 -0.03 -0.45 -0.04 0.95 0.50 2k52A15 ARG 60 H -0.02 0.68 0.10 -0.55 8.46 8.67 2k52A15 ARG 60 HA 0.00 0.26 1.00 -0.75 4.34 4.85 2k52A15 ARG 60 HB2 -0.01 0.01 0.17 -0.04 1.90 2.03 2k52A15 ARG 60 HB3 -0.00 -0.05 0.07 -0.04 1.80 1.77 2k52A15 ARG 60 HG2 0.00 0.11 -0.18 -0.04 1.67 1.55 2k52A15 ARG 60 HG3 -0.01 -0.08 -0.34 -0.04 1.67 1.20 2k52A15 ARG 60 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.12 2k52A15 ARG 60 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.15 2k52A15 PRO 61 HA 0.00 0.10 0.46 -0.51 4.44 4.49 2k52A15 PRO 61 HB2 0.00 0.07 -0.00 -0.04 2.28 2.31 2k52A15 PRO 61 HB3 0.01 0.07 0.11 -0.04 2.02 2.16 2k52A15 PRO 61 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 2k52A15 PRO 61 HG3 0.01 0.10 0.08 -0.04 2.03 2.17 2k52A15 PRO 61 HD2 0.01 0.15 0.32 -0.04 3.68 4.12 2k52A15 PRO 61 HD3 0.01 0.21 -0.01 -0.04 3.65 3.82 2k52A15 GLU 62 H 0.00 0.12 -0.26 -0.55 8.60 7.92 2k52A15 GLU 62 HA 0.00 0.10 0.40 -0.75 4.29 4.04 2k52A15 GLU 62 HB2 0.00 0.05 0.03 -0.04 2.09 2.13 2k52A15 GLU 62 HB3 0.00 0.01 0.09 -0.04 1.99 2.05 2k52A15 GLU 62 HG2 0.00 -0.15 -0.04 -0.04 2.34 2.11 2k52A15 GLU 62 HG3 -0.00 0.07 -0.17 -0.04 2.34 2.20 2k52A15 LYS 63 H -0.00 0.18 -0.32 -0.55 8.42 7.73 2k52A15 LYS 63 HA 0.00 0.22 0.81 -0.75 4.32 4.60 2k52A15 LYS 63 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.86 2k52A15 LYS 63 HB3 -0.00 0.01 0.09 -0.04 1.79 1.85 2k52A15 LYS 63 HG2 -0.00 -0.08 -0.26 -0.04 1.46 1.07 2k52A15 LYS 63 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.36 2k52A15 LYS 63 HD2 -0.00 0.16 0.01 -0.04 1.69 1.82 2k52A15 LYS 63 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 2k52A15 LYS 63 HE2 -0.00 0.02 0.06 -0.04 2.99 3.02 2k52A15 LYS 63 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 2k52A15 ARG 64 H 0.00 0.02 -0.08 -0.55 8.46 7.85 2k52A15 ARG 64 HA 0.01 -0.05 0.28 -0.75 4.34 3.82 2k52A15 ARG 64 HB2 0.01 0.18 -0.04 -0.04 1.90 2.02 2k52A15 ARG 64 HB3 0.01 -0.04 0.22 -0.04 1.80 1.95 2k52A15 ARG 64 HG2 0.01 -0.05 0.08 -0.04 1.67 1.66 2k52A15 ARG 64 HG3 0.00 0.14 -0.11 -0.04 1.67 1.66 2k52A15 ARG 64 HD2 0.00 0.01 -0.06 -0.04 3.22 3.13 2k52A15 ARG 64 HD3 0.00 -0.03 0.01 -0.04 3.22 3.17 2k52A15 GLU 65 H -0.00 0.14 -0.27 -0.55 8.60 7.93 2k52A15 GLU 65 HA 0.02 0.19 0.80 -0.75 4.29 4.54 2k52A15 GLU 65 HB2 -0.01 -0.07 -0.00 -0.04 2.09 1.96 2k52A15 GLU 65 HB3 -0.02 -0.02 -0.05 -0.04 1.99 1.86 2k52A15 GLU 65 HG2 0.04 0.05 -0.12 -0.04 2.34 2.26 2k52A15 GLU 65 HG3 0.01 0.16 -0.22 -0.04 2.34 2.24 2k52A15 ILE 66 H -0.08 0.21 0.14 -0.55 8.25 7.97 2k52A15 ILE 66 HA -0.13 0.40 1.07 -0.75 4.18 4.76 2k52A15 ILE 66 HB -0.28 -0.08 0.23 -0.04 1.89 1.72 2k52A15 ILE 66 HG12 -0.05 -0.05 -0.07 -0.04 1.49 1.27 2k52A15 ILE 66 HG13 -0.04 -0.00 -0.51 -0.04 1.21 0.61 2k52A15 ILE 66 HG23 -0.40 -0.00 -0.19 -0.04 0.93 0.29 2k52A15 ILE 66 HD13 0.00 0.06 -0.11 -0.04 0.88 0.79 2k52A15 ASP 67 H -0.16 0.52 0.33 -0.55 8.40 8.54 2k52A15 ASP 67 HA -0.24 0.32 0.99 -0.75 4.63 4.94 2k52A15 ASP 67 HB2 -0.06 -0.19 0.23 -0.04 2.71 2.64 2k52A15 ASP 67 HB3 -0.05 0.08 0.13 -0.04 2.70 2.81 2k52A15 PHE 68 H -0.07 0.58 0.49 -0.55 8.34 8.79 2k52A15 PHE 68 HA -0.01 0.17 0.95 -0.75 4.62 4.97 2k52A15 PHE 68 HB2 -0.03 -0.07 -0.16 -0.04 3.15 2.85 2k52A15 PHE 68 HB3 -0.01 0.03 -0.12 -0.04 3.06 2.91 2k52A15 PHE 68 HD2 -0.01 0.01 -0.31 -0.04 7.28 6.93 2k52A15 PHE 68 HE2 0.03 0.05 -0.18 -0.04 7.38 7.24 2k52A15 PHE 68 HZ 0.01 0.01 -0.22 -0.04 7.32 7.07 2k52A15 LYS 69 H 0.12 0.51 0.26 -0.55 8.42 8.76 2k52A15 LYS 69 HA 0.07 0.10 0.85 -0.75 4.32 4.59 2k52A15 LYS 69 HB2 0.03 -0.04 -0.07 -0.04 1.87 1.75 2k52A15 LYS 69 HB3 -0.01 0.04 0.05 -0.04 1.79 1.82 2k52A15 LYS 69 HG2 0.00 0.18 -0.14 -0.04 1.46 1.46 2k52A15 LYS 69 HG3 0.03 0.00 0.21 -0.04 1.46 1.66 2k52A15 LYS 69 HD2 0.00 0.03 0.01 -0.04 1.69 1.70 2k52A15 LYS 69 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 2k52A15 LYS 69 HE2 -0.04 -0.02 -0.10 -0.04 2.99 2.79 2k52A15 LYS 69 HE3 -0.07 0.01 -0.11 -0.04 2.99 2.78 2k52A15 TYR 70 H 0.12 0.60 0.28 -0.55 8.29 8.75 2k52A15 TYR 70 HA -0.06 0.17 0.91 -0.75 4.56 4.82 2k52A15 TYR 70 HB2 -0.02 0.00 0.13 -0.04 3.06 3.12 2k52A15 TYR 70 HB3 -0.03 -0.24 0.35 -0.04 2.98 3.03 2k52A15 TYR 70 HD2 -0.03 -0.00 -0.15 -0.04 7.15 6.93 2k52A15 TYR 70 HE2 -0.02 0.00 -0.03 -0.04 6.85 6.76 2k52A15 ILE 71 H -0.65 0.27 0.25 -0.55 8.25 7.58 2k52A15 ILE 71 HA -0.05 0.21 0.92 -0.75 4.18 4.52 2k52A15 ILE 71 HB -0.17 0.11 -0.01 -0.04 1.89 1.78 2k52A15 ILE 71 HG12 -0.38 -0.05 0.00 -0.04 1.49 1.03 2k52A15 ILE 71 HG13 -0.31 -0.00 -0.08 -0.04 1.21 0.77 2k52A15 ILE 71 HG23 -0.22 -0.00 -0.22 -0.04 0.93 0.44 2k52A15 ILE 71 HD13 -0.70 0.00 -0.13 -0.04 0.88 0.01 2k52A15 PRO 72 HA 0.04 0.03 0.57 -0.51 4.44 4.57 2k52A15 PRO 72 HB2 0.03 0.09 -0.07 -0.04 2.28 2.29 2k52A15 PRO 72 HB3 0.06 0.01 0.08 -0.04 2.02 2.13 2k52A15 PRO 72 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 2k52A15 PRO 72 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 2k52A15 PRO 72 HD2 -0.01 0.10 0.23 -0.04 3.68 3.96 2k52A15 PRO 72 HD3 0.05 0.14 0.16 -0.04 3.65 3.96 2k52A15 LEU 73 H 0.01 0.11 0.17 -0.55 8.37 8.11 2k52A15 LEU 73 HA 0.01 0.07 0.49 -0.75 4.35 4.16 2k52A15 LEU 73 HB2 -0.02 0.02 0.10 -0.04 1.64 1.70 2k52A15 LEU 73 HB3 0.01 0.02 0.13 -0.04 1.64 1.75 2k52A15 LEU 73 HG 0.00 -0.03 0.01 -0.04 1.64 1.59 2k52A15 LEU 73 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.88 2k52A15 LEU 73 HD23 0.01 -0.02 -0.22 -0.04 0.89 0.62 2k52A15 GLU 74 H 0.03 0.13 0.08 -0.55 8.60 8.29 2k52A15 GLU 74 HA 0.01 0.20 0.55 -0.75 4.29 4.31 2k52A15 GLU 74 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 2k52A15 GLU 74 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 2k52A15 GLU 74 HG2 0.04 0.07 -0.13 -0.04 2.34 2.27 2k52A15 GLU 74 HG3 0.03 0.00 -0.01 -0.04 2.34 2.32