============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 51 0.840 45.127 15.287 30.202 -99.200 -91.000 TYR 55 0.840 31.335 21.136 38.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hz7A1 ILE 2 HA -0.01 -0.12 0.25 -0.75 4.18 3.55 3hz7A1 ILE 2 HB -0.01 -0.01 0.07 -0.04 1.89 1.90 3hz7A1 ILE 2 HG12 -0.01 -0.04 -0.02 -0.04 1.49 1.38 3hz7A1 ILE 2 HG13 -0.01 0.01 -0.04 -0.04 1.21 1.12 3hz7A1 ILE 2 HG23 -0.02 0.03 0.06 -0.04 0.93 0.96 3hz7A1 ILE 2 HD13 -0.01 -0.01 -0.47 -0.04 0.88 0.35 3hz7A1 THR 3 H -0.01 0.14 0.12 -0.55 8.28 7.99 3hz7A1 THR 3 HA -0.00 0.31 1.02 -0.75 4.39 4.96 3hz7A1 THR 3 HB -0.00 -0.04 0.12 -0.04 4.32 4.36 3hz7A1 THR 3 HG23 0.00 -0.03 -0.20 -0.04 1.22 0.95 3hz7A1 ILE 4 H -0.00 0.81 0.35 -0.55 8.25 8.86 3hz7A1 ILE 4 HA -0.00 0.17 0.92 -0.75 4.18 4.51 3hz7A1 ILE 4 HB 0.00 -0.02 0.16 -0.04 1.89 1.99 3hz7A1 ILE 4 HG12 -0.00 0.03 -0.16 -0.04 1.49 1.31 3hz7A1 ILE 4 HG13 -0.00 0.10 -0.19 -0.04 1.21 1.08 3hz7A1 ILE 4 HG23 0.00 -0.02 -0.26 -0.04 0.93 0.60 3hz7A1 ILE 4 HD13 -0.00 -0.02 -0.22 -0.04 0.88 0.60 3hz7A1 ASP 5 H 0.00 0.25 0.09 -0.55 8.40 8.20 3hz7A1 ASP 5 HA 0.00 0.02 0.84 -0.75 4.63 4.75 3hz7A1 ASP 5 HB2 0.00 0.03 0.08 -0.04 2.71 2.78 3hz7A1 ASP 5 HB3 0.00 0.05 0.22 -0.04 2.70 2.93 3hz7A1 ALA 6 H 0.00 0.47 0.25 -0.55 8.40 8.57 3hz7A1 ALA 6 HA 0.00 0.20 0.79 -0.75 4.34 4.58 3hz7A1 ALA 6 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 3hz7A1 LEU 7 H 0.00 0.05 -0.12 -0.55 8.37 7.75 3hz7A1 LEU 7 HA 0.00 -0.05 0.43 -0.75 4.35 3.98 3hz7A1 LEU 7 HB2 0.00 0.03 0.05 -0.04 1.64 1.68 3hz7A1 LEU 7 HB3 0.00 0.04 -0.02 -0.04 1.64 1.62 3hz7A1 LEU 7 HG 0.00 -0.05 -0.07 -0.04 1.64 1.49 3hz7A1 LEU 7 HD13 0.00 0.02 -0.04 -0.04 0.93 0.88 3hz7A1 LEU 7 HD23 0.01 -0.02 -0.31 -0.04 0.89 0.52 3hz7A1 GLY 8 H 0.00 0.08 0.17 -0.55 8.43 8.13 3hz7A1 GLY 8 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 3hz7A1 GLY 8 HA3 0.00 0.16 0.52 -0.51 4.01 4.18 3hz7A1 GLN 9 H 0.00 0.37 -0.48 -0.55 8.47 7.82 3hz7A1 GLN 9 HA -0.00 0.11 0.69 -0.75 4.36 4.41 3hz7A1 GLN 9 HB2 -0.00 0.13 0.07 -0.04 2.15 2.31 3hz7A1 GLN 9 HB3 -0.00 -0.03 -0.02 -0.04 2.02 1.92 3hz7A1 GLN 9 HG2 0.00 0.06 -0.23 -0.04 2.40 2.19 3hz7A1 GLN 9 HG3 0.00 -0.00 -0.05 -0.04 2.39 2.30 3hz7A1 GLN 9 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 3hz7A1 GLN 9 HE22 0.00 0.03 -0.05 -0.04 7.69 7.63 3hz7A1 VAL 10 H -0.00 0.18 0.19 -0.55 8.24 8.06 3hz7A1 VAL 10 HA -0.00 0.09 0.84 -0.75 4.13 4.31 3hz7A1 VAL 10 HB -0.00 -0.02 0.07 -0.04 2.12 2.13 3hz7A1 VAL 10 HG13 -0.00 0.02 0.09 -0.04 0.97 1.04 3hz7A1 VAL 10 HG23 -0.00 -0.01 -0.09 -0.04 0.95 0.81 3hz7A1 CYS 11 H -0.00 0.09 0.17 -0.55 8.50 8.20 3hz7A1 CYS 11 HA -0.00 -0.09 0.41 -0.75 4.58 4.14 3hz7A1 CYS 11 HB2 -0.01 0.02 0.10 -0.04 2.97 3.04 3hz7A1 CYS 11 HB3 -0.01 0.10 0.04 -0.04 2.97 3.06 3hz7A1 PRO 12 HA -0.00 -0.03 0.31 -0.51 4.44 4.21 3hz7A1 PRO 12 HB2 -0.00 0.03 0.13 -0.04 2.28 2.40 3hz7A1 PRO 12 HB3 -0.00 0.06 0.08 -0.04 2.02 2.11 3hz7A1 PRO 12 HG2 -0.00 0.04 -0.05 -0.04 2.03 1.98 3hz7A1 PRO 12 HG3 -0.00 0.07 0.04 -0.04 2.03 2.10 3hz7A1 PRO 12 HD2 -0.00 0.14 0.35 -0.04 3.68 4.12 3hz7A1 PRO 12 HD3 -0.00 0.11 0.06 -0.04 3.65 3.77 3hz7A1 ILE 13 H -0.00 0.46 0.07 -0.55 8.25 8.23 3hz7A1 ILE 13 HA 0.00 0.05 0.36 -0.75 4.18 3.83 3hz7A1 ILE 13 HB -0.00 0.06 -0.00 -0.04 1.89 1.91 3hz7A1 ILE 13 HG12 -0.00 0.06 0.05 -0.04 1.49 1.55 3hz7A1 ILE 13 HG13 -0.00 -0.03 0.06 -0.04 1.21 1.20 3hz7A1 ILE 13 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 3hz7A1 ILE 13 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.83 3hz7A1 PRO 14 HA 0.00 0.09 0.34 -0.51 4.44 4.36 3hz7A1 PRO 14 HB2 -0.00 0.01 -0.05 -0.04 2.28 2.20 3hz7A1 PRO 14 HB3 -0.00 0.07 -0.01 -0.04 2.02 2.04 3hz7A1 PRO 14 HG2 -0.00 -0.01 -0.03 -0.04 2.03 1.95 3hz7A1 PRO 14 HG3 -0.00 0.16 -0.00 -0.04 2.03 2.14 3hz7A1 PRO 14 HD2 -0.00 -0.05 -0.19 -0.04 3.68 3.39 3hz7A1 PRO 14 HD3 -0.00 0.19 -0.34 -0.04 3.65 3.46 3hz7A1 VAL 15 H -0.00 0.07 -0.36 -0.55 8.24 7.40 3hz7A1 VAL 15 HA 0.01 0.10 0.26 -0.75 4.13 3.75 3hz7A1 VAL 15 HB 0.00 0.02 0.02 -0.04 2.12 2.11 3hz7A1 VAL 15 HG13 0.01 0.03 -0.21 -0.04 0.97 0.76 3hz7A1 VAL 15 HG23 -0.00 0.00 -0.17 -0.04 0.95 0.73 3hz7A1 ILE 16 H 0.00 0.47 -0.14 -0.55 8.25 8.03 3hz7A1 ILE 16 HA 0.01 0.06 0.51 -0.75 4.18 4.00 3hz7A1 ILE 16 HB 0.00 0.07 0.15 -0.04 1.89 2.07 3hz7A1 ILE 16 HG12 0.00 -0.01 0.00 -0.04 1.49 1.45 3hz7A1 ILE 16 HG13 0.00 0.08 0.03 -0.04 1.21 1.28 3hz7A1 ILE 16 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.77 3hz7A1 ILE 16 HD13 0.00 -0.03 -0.10 -0.04 0.88 0.72 3hz7A1 ARG 17 H 0.00 0.65 -0.04 -0.55 8.46 8.51 3hz7A1 ARG 17 HA 0.00 0.01 0.37 -0.75 4.34 3.97 3hz7A1 ARG 17 HB2 0.00 0.10 0.12 -0.04 1.90 2.08 3hz7A1 ARG 17 HB3 0.00 -0.03 -0.00 -0.04 1.80 1.73 3hz7A1 ARG 17 HG2 0.00 -0.02 -0.00 -0.04 1.67 1.61 3hz7A1 ARG 17 HG3 0.00 0.08 0.03 -0.04 1.67 1.74 3hz7A1 ARG 17 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.11 3hz7A1 ARG 17 HD3 0.00 -0.04 -0.11 -0.04 3.22 3.03 3hz7A1 ALA 18 H 0.01 0.50 -0.22 -0.55 8.40 8.14 3hz7A1 ALA 18 HA 0.00 0.01 0.34 -0.75 4.34 3.94 3hz7A1 ALA 18 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 3hz7A1 LYS 19 H 0.02 0.53 -0.16 -0.55 8.42 8.26 3hz7A1 LYS 19 HA 0.05 0.06 0.40 -0.75 4.32 4.08 3hz7A1 LYS 19 HB2 0.03 0.10 0.12 -0.04 1.87 2.07 3hz7A1 LYS 19 HB3 0.02 -0.00 0.13 -0.04 1.79 1.90 3hz7A1 LYS 19 HG2 0.03 -0.05 -0.13 -0.04 1.46 1.28 3hz7A1 LYS 19 HG3 0.06 0.02 0.03 -0.04 1.46 1.53 3hz7A1 LYS 19 HD2 0.02 0.04 -0.04 -0.04 1.69 1.67 3hz7A1 LYS 19 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.57 3hz7A1 LYS 19 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 3hz7A1 LYS 19 HE3 0.02 0.04 -0.04 -0.04 2.99 2.97 3hz7A1 LYS 20 H 0.01 0.63 -0.16 -0.55 8.42 8.36 3hz7A1 LYS 20 HA 0.01 -0.01 0.37 -0.75 4.32 3.94 3hz7A1 LYS 20 HB2 0.01 0.11 0.11 -0.04 1.87 2.06 3hz7A1 LYS 20 HB3 0.01 -0.06 -0.02 -0.04 1.79 1.67 3hz7A1 LYS 20 HG2 0.01 -0.07 0.01 -0.04 1.46 1.37 3hz7A1 LYS 20 HG3 0.01 0.39 0.05 -0.04 1.46 1.86 3hz7A1 LYS 20 HD2 0.00 -0.06 -0.06 -0.04 1.69 1.53 3hz7A1 LYS 20 HD3 0.00 -0.03 -0.08 -0.04 1.68 1.53 3hz7A1 LYS 20 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 3hz7A1 LYS 20 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 3hz7A1 ALA 21 H 0.01 0.55 -0.19 -0.55 8.40 8.22 3hz7A1 ALA 21 HA -0.00 0.00 0.42 -0.75 4.34 4.01 3hz7A1 ALA 21 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 3hz7A1 LEU 22 H 0.01 0.51 -0.23 -0.55 8.37 8.11 3hz7A1 LEU 22 HA -0.06 0.03 0.45 -0.75 4.35 4.02 3hz7A1 LEU 22 HB2 0.06 0.07 0.13 -0.04 1.64 1.87 3hz7A1 LEU 22 HB3 0.01 -0.01 -0.05 -0.04 1.64 1.54 3hz7A1 LEU 22 HG -0.04 -0.00 -0.02 -0.04 1.64 1.53 3hz7A1 LEU 22 HD13 0.07 -0.00 -0.12 -0.04 0.93 0.84 3hz7A1 LEU 22 HD23 -0.32 -0.01 -0.12 -0.04 0.89 0.40 3hz7A1 ALA 23 H 0.04 0.70 -0.02 -0.55 8.40 8.57 3hz7A1 ALA 23 HA 0.06 0.03 0.38 -0.75 4.34 4.06 3hz7A1 ALA 23 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 3hz7A1 GLU 24 H 0.01 0.30 -0.72 -0.55 8.60 7.65 3hz7A1 GLU 24 HA 0.01 0.08 0.72 -0.75 4.29 4.34 3hz7A1 GLU 24 HB2 0.00 0.20 0.12 -0.04 2.09 2.37 3hz7A1 GLU 24 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.90 3hz7A1 GLU 24 HG2 0.00 -0.09 0.02 -0.04 2.34 2.23 3hz7A1 GLU 24 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.25 3hz7A1 LEU 25 H -0.01 0.42 -0.30 -0.55 8.37 7.94 3hz7A1 LEU 25 HA -0.01 0.02 0.38 -0.75 4.35 3.99 3hz7A1 LEU 25 HB2 -0.04 0.25 0.03 -0.04 1.64 1.84 3hz7A1 LEU 25 HB3 -0.04 -0.09 -0.06 -0.04 1.64 1.41 3hz7A1 LEU 25 HG -0.05 0.25 0.04 -0.04 1.64 1.84 3hz7A1 LEU 25 HD13 -0.11 -0.05 -0.33 -0.04 0.93 0.40 3hz7A1 LEU 25 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 3hz7A1 GLY 26 H 0.01 0.19 -0.54 -0.55 8.43 7.55 3hz7A1 GLY 26 HA2 0.02 0.06 0.28 -0.51 4.01 3.85 3hz7A1 GLY 26 HA3 0.01 -0.01 0.30 -0.51 4.01 3.80 3hz7A1 GLU 27 H 0.01 0.10 0.17 -0.55 8.60 8.34 3hz7A1 GLU 27 HA 0.03 0.11 0.39 -0.75 4.29 4.07 3hz7A1 GLU 27 HB2 0.01 -0.01 0.05 -0.04 2.09 2.10 3hz7A1 GLU 27 HB3 0.02 0.03 0.10 -0.04 1.99 2.10 3hz7A1 GLU 27 HG2 0.01 -0.06 0.12 -0.04 2.34 2.38 3hz7A1 GLU 27 HG3 0.01 -0.01 0.05 -0.04 2.34 2.36 3hz7A1 ALA 28 H 0.01 0.06 -0.27 -0.55 8.40 7.65 3hz7A1 ALA 28 HA 0.00 0.03 0.43 -0.75 4.34 4.05 3hz7A1 ALA 28 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 3hz7A1 GLY 29 H -0.01 0.43 -0.45 -0.55 8.43 7.86 3hz7A1 GLY 29 HA2 -0.06 0.04 0.20 -0.51 4.01 3.67 3hz7A1 GLY 29 HA3 -0.03 0.07 0.11 -0.51 4.01 3.65 3hz7A1 GLY 30 H -0.09 -0.10 0.38 -0.55 8.43 8.07 3hz7A1 GLY 30 HA2 -0.04 0.03 0.46 -0.51 4.01 3.95 3hz7A1 GLY 30 HA3 -0.05 0.25 0.46 -0.51 4.01 4.16 3hz7A1 VAL 31 H -0.04 0.33 0.21 -0.55 8.24 8.19 3hz7A1 VAL 31 HA -0.07 0.30 1.22 -0.75 4.13 4.83 3hz7A1 VAL 31 HB -0.03 0.05 0.09 -0.04 2.12 2.20 3hz7A1 VAL 31 HG13 -0.02 0.01 -0.22 -0.04 0.97 0.70 3hz7A1 VAL 31 HG23 -0.03 -0.04 -0.14 -0.04 0.95 0.70 3hz7A1 VAL 32 H -0.05 0.82 0.39 -0.55 8.24 8.85 3hz7A1 VAL 32 HA -0.03 0.42 1.08 -0.75 4.13 4.85 3hz7A1 VAL 32 HB -0.04 -0.03 0.13 -0.04 2.12 2.14 3hz7A1 VAL 32 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 3hz7A1 VAL 32 HG23 -0.05 -0.01 -0.28 -0.04 0.95 0.57 3hz7A1 THR 33 H -0.01 0.85 0.42 -0.55 8.28 8.99 3hz7A1 THR 33 HA 0.00 0.29 1.22 -0.75 4.39 5.16 3hz7A1 THR 33 HB 0.01 -0.08 -0.07 -0.04 4.32 4.13 3hz7A1 THR 33 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.04 3hz7A1 VAL 34 H 0.01 0.63 0.38 -0.55 8.24 8.71 3hz7A1 VAL 34 HA 0.01 0.21 1.10 -0.75 4.13 4.70 3hz7A1 VAL 34 HB 0.01 -0.08 0.07 -0.04 2.12 2.07 3hz7A1 VAL 34 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 3hz7A1 VAL 34 HG23 0.01 0.07 -0.21 -0.04 0.95 0.77 3hz7A1 LEU 35 H 0.01 0.66 0.37 -0.55 8.37 8.87 3hz7A1 LEU 35 HA 0.01 0.34 1.02 -0.75 4.35 4.97 3hz7A1 LEU 35 HB2 0.01 -0.21 0.29 -0.04 1.64 1.68 3hz7A1 LEU 35 HB3 0.01 0.02 0.06 -0.04 1.64 1.69 3hz7A1 LEU 35 HG 0.01 0.06 -0.09 -0.04 1.64 1.58 3hz7A1 LEU 35 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 3hz7A1 LEU 35 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 3hz7A1 VAL 36 H 0.01 0.82 0.41 -0.55 8.24 8.94 3hz7A1 VAL 36 HA 0.00 0.20 0.72 -0.75 4.13 4.30 3hz7A1 VAL 36 HB -0.01 -0.14 0.17 -0.04 2.12 2.11 3hz7A1 VAL 36 HG13 -0.00 0.03 -0.23 -0.04 0.97 0.73 3hz7A1 VAL 36 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.85 3hz7A1 ASP 37 H -0.00 0.17 0.16 -0.55 8.40 8.19 3hz7A1 ASP 37 HA 0.01 0.39 1.11 -0.75 4.63 5.39 3hz7A1 ASP 37 HB2 0.00 0.09 0.23 -0.04 2.71 2.99 3hz7A1 ASP 37 HB3 0.00 -0.02 0.04 -0.04 2.70 2.68 3hz7A1 ASN 38 H -0.01 0.21 -0.02 -0.55 8.53 8.17 3hz7A1 ASN 38 HA -0.00 0.20 0.54 -0.75 4.76 4.74 3hz7A1 ASN 38 HB2 -0.01 -0.03 0.16 -0.04 2.88 2.96 3hz7A1 ASN 38 HB3 -0.00 0.25 -0.06 -0.04 2.79 2.93 3hz7A1 ASN 38 HD21 -0.01 0.05 0.04 -0.04 7.03 7.07 3hz7A1 ASN 38 HD22 -0.01 0.09 -0.14 -0.04 7.74 7.64 3hz7A1 ASP 39 H -0.02 0.27 0.15 -0.55 8.40 8.26 3hz7A1 ASP 39 HA -0.07 0.11 0.39 -0.75 4.63 4.31 3hz7A1 ASP 39 HB2 -0.02 0.01 0.13 -0.04 2.71 2.79 3hz7A1 ASP 39 HB3 -0.05 0.07 -0.09 -0.04 2.70 2.59 3hz7A1 ILE 40 H -0.03 0.09 -0.15 -0.55 8.25 7.62 3hz7A1 ILE 40 HA -0.04 0.15 0.47 -0.75 4.18 4.01 3hz7A1 ILE 40 HB -0.02 -0.05 0.05 -0.04 1.89 1.83 3hz7A1 ILE 40 HG12 -0.02 -0.10 0.06 -0.04 1.49 1.39 3hz7A1 ILE 40 HG13 -0.01 0.07 0.03 -0.04 1.21 1.26 3hz7A1 ILE 40 HG23 -0.02 0.03 -0.09 -0.04 0.93 0.81 3hz7A1 ILE 40 HD13 -0.02 0.03 0.01 -0.04 0.88 0.86 3hz7A1 SER 41 H -0.03 0.13 -0.24 -0.55 8.46 7.78 3hz7A1 SER 41 HA -0.02 0.06 0.39 -0.75 4.49 4.17 3hz7A1 SER 41 HB2 -0.02 0.09 0.14 -0.04 3.95 4.12 3hz7A1 SER 41 HB3 -0.02 0.04 0.00 -0.04 3.93 3.92 3hz7A1 ARG 42 H -0.06 0.21 -0.23 -0.55 8.46 7.82 3hz7A1 ARG 42 HA -0.07 0.07 0.29 -0.75 4.34 3.87 3hz7A1 ARG 42 HB2 -0.11 -0.03 0.03 -0.04 1.90 1.75 3hz7A1 ARG 42 HB3 -0.21 0.12 0.12 -0.04 1.80 1.80 3hz7A1 ARG 42 HG2 -0.20 0.02 -0.06 -0.04 1.67 1.38 3hz7A1 ARG 42 HG3 -0.36 -0.03 -0.11 -0.04 1.67 1.12 3hz7A1 ARG 42 HD2 -0.43 0.03 -0.48 -0.04 3.22 2.30 3hz7A1 ARG 42 HD3 -1.58 0.01 -0.15 -0.04 3.22 1.47 3hz7A1 GLN 43 H -0.10 0.51 -0.17 -0.55 8.47 8.16 3hz7A1 GLN 43 HA -0.11 0.03 0.34 -0.75 4.36 3.88 3hz7A1 GLN 43 HB2 -0.05 0.09 0.13 -0.04 2.15 2.28 3hz7A1 GLN 43 HB3 -0.05 -0.01 0.00 -0.04 2.02 1.92 3hz7A1 GLN 43 HG2 -0.09 -0.02 0.02 -0.04 2.40 2.26 3hz7A1 GLN 43 HG3 -0.10 0.34 0.14 -0.04 2.39 2.73 3hz7A1 GLN 43 HE21 -0.03 -0.03 -0.09 -0.04 6.97 6.78 3hz7A1 GLN 43 HE22 -0.05 -0.05 -0.37 -0.04 7.69 7.18 3hz7A1 ASN 44 H -0.04 0.45 -0.19 -0.55 8.53 8.20 3hz7A1 ASN 44 HA -0.02 0.02 0.48 -0.75 4.76 4.49 3hz7A1 ASN 44 HB2 -0.02 0.02 0.18 -0.04 2.88 3.01 3hz7A1 ASN 44 HB3 -0.01 -0.03 0.02 -0.04 2.79 2.72 3hz7A1 ASN 44 HD21 -0.01 -0.03 -0.05 -0.04 7.03 6.89 3hz7A1 ASN 44 HD22 -0.01 -0.12 -0.04 -0.04 7.74 7.52 3hz7A1 LEU 45 H -0.03 0.63 -0.12 -0.55 8.37 8.30 3hz7A1 LEU 45 HA 0.00 0.01 0.39 -0.75 4.35 4.00 3hz7A1 LEU 45 HB2 -0.02 0.05 0.12 -0.04 1.64 1.74 3hz7A1 LEU 45 HB3 0.01 0.02 -0.06 -0.04 1.64 1.56 3hz7A1 LEU 45 HG -0.01 -0.06 -0.08 -0.04 1.64 1.45 3hz7A1 LEU 45 HD13 -0.00 -0.04 -0.18 -0.04 0.93 0.66 3hz7A1 LEU 45 HD23 0.01 0.01 -0.16 -0.04 0.89 0.71 3hz7A1 GLN 46 H -0.03 0.47 -0.14 -0.55 8.47 8.22 3hz7A1 GLN 46 HA 0.02 0.08 0.44 -0.75 4.36 4.15 3hz7A1 GLN 46 HB2 -0.04 0.00 0.08 -0.04 2.15 2.16 3hz7A1 GLN 46 HB3 0.01 -0.04 -0.03 -0.04 2.02 1.92 3hz7A1 GLN 46 HG2 0.03 0.01 -0.11 -0.04 2.40 2.29 3hz7A1 GLN 46 HG3 -0.07 0.09 -0.06 -0.04 2.39 2.30 3hz7A1 GLN 46 HE21 0.26 -0.03 -0.14 -0.04 6.97 7.01 3hz7A1 GLN 46 HE22 0.13 0.02 -0.31 -0.04 7.69 7.49 3hz7A1 LYS 47 H -0.01 0.52 -0.14 -0.55 8.42 8.24 3hz7A1 LYS 47 HA -0.00 -0.02 0.29 -0.75 4.32 3.84 3hz7A1 LYS 47 HB2 -0.01 0.11 0.16 -0.04 1.87 2.09 3hz7A1 LYS 47 HB3 -0.01 -0.08 0.12 -0.04 1.79 1.78 3hz7A1 LYS 47 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.36 3hz7A1 LYS 47 HG3 -0.02 0.17 -0.00 -0.04 1.46 1.57 3hz7A1 LYS 47 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 3hz7A1 LYS 47 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 3hz7A1 LYS 47 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 3hz7A1 LYS 47 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 3hz7A1 ALA 49 HA 0.14 -0.10 0.27 -0.75 4.34 3.90 3hz7A1 ALA 49 HB3 0.09 -0.02 -0.02 -0.04 1.41 1.43 3hz7A1 GLU 50 H 0.02 0.69 -0.44 -0.55 8.60 8.32 3hz7A1 GLU 50 HA 0.00 0.04 0.49 -0.75 4.29 4.06 3hz7A1 GLU 50 HB2 -0.00 -0.11 0.04 -0.04 2.09 1.98 3hz7A1 GLU 50 HB3 0.01 -0.03 0.09 -0.04 1.99 2.03 3hz7A1 GLU 50 HG2 0.00 0.06 0.18 -0.04 2.34 2.54 3hz7A1 GLU 50 HG3 -0.01 0.06 -0.01 -0.04 2.34 2.34 3hz7A1 GLY 51 H -0.01 0.72 0.25 -0.55 8.43 8.84 3hz7A1 GLY 51 HA2 -0.03 -0.09 0.23 -0.51 4.01 3.60 3hz7A1 GLY 51 HA3 -0.03 -0.02 0.22 -0.51 4.01 3.67 3hz7A1 GLY 53 HA2 -0.08 -0.07 0.26 -0.51 4.01 3.60 3hz7A1 GLY 53 HA3 -0.17 -0.17 0.43 -0.51 4.01 3.58 3hz7A1 TYR 54 H -0.03 0.82 0.31 -0.55 8.29 8.84 3hz7A1 TYR 54 HA 0.01 0.12 1.05 -0.75 4.56 4.98 3hz7A1 TYR 54 HB2 0.01 -0.01 0.08 -0.04 3.06 3.10 3hz7A1 TYR 54 HB3 0.01 0.07 0.07 -0.04 2.98 3.08 3hz7A1 TYR 54 HD2 0.00 0.05 0.04 -0.04 7.15 7.20 3hz7A1 TYR 54 HE2 0.00 -0.04 -0.04 -0.04 6.85 6.73 3hz7A1 GLN 55 H 0.14 0.24 0.27 -0.55 8.47 8.56 3hz7A1 GLN 55 HA 0.06 0.10 0.67 -0.75 4.36 4.43 3hz7A1 GLN 55 HB2 0.05 -0.04 0.11 -0.04 2.15 2.22 3hz7A1 GLN 55 HB3 0.04 -0.04 0.07 -0.04 2.02 2.05 3hz7A1 GLN 55 HG2 0.06 0.08 0.02 -0.04 2.40 2.52 3hz7A1 GLN 55 HG3 0.04 -0.05 0.01 -0.04 2.39 2.35 3hz7A1 GLN 55 HE21 0.03 -0.03 -0.08 -0.04 6.97 6.85 3hz7A1 GLN 55 HE22 0.05 0.09 -0.22 -0.04 7.69 7.56 3hz7A1 SER 56 H 0.05 0.23 0.25 -0.55 8.46 8.45 3hz7A1 SER 56 HA 0.05 0.26 0.82 -0.75 4.49 4.86 3hz7A1 SER 56 HB2 0.06 0.03 0.07 -0.04 3.95 4.08 3hz7A1 SER 56 HB3 0.07 0.09 -0.26 -0.04 3.93 3.79 3hz7A1 GLU 57 H 0.06 0.59 0.43 -0.55 8.60 9.14 3hz7A1 GLU 57 HA 0.09 0.16 0.79 -0.75 4.29 4.57 3hz7A1 GLU 57 HB2 0.02 -0.05 -0.02 -0.04 2.09 2.00 3hz7A1 GLU 57 HB3 -0.02 -0.02 0.08 -0.04 1.99 1.99 3hz7A1 GLU 57 HG2 0.02 0.02 -0.27 -0.04 2.34 2.07 3hz7A1 GLU 57 HG3 -0.01 -0.04 -0.05 -0.04 2.34 2.21 3hz7A1 TYR 58 H -0.08 0.29 0.25 -0.55 8.29 8.20 3hz7A1 TYR 58 HA 0.00 0.31 1.01 -0.75 4.56 5.13 3hz7A1 TYR 58 HB2 0.00 -0.02 -0.03 -0.04 3.06 2.98 3hz7A1 TYR 58 HB3 0.01 0.04 -0.14 -0.04 2.98 2.85 3hz7A1 TYR 58 HD2 0.00 -0.02 -0.20 -0.04 7.15 6.90 3hz7A1 TYR 58 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 3hz7A1 LEU 59 H 0.11 0.63 0.34 -0.55 8.37 8.90 3hz7A1 LEU 59 HA -0.12 0.13 0.89 -0.75 4.35 4.51 3hz7A1 LEU 59 HB2 -0.05 0.04 -0.16 -0.04 1.64 1.44 3hz7A1 LEU 59 HB3 0.00 -0.02 0.07 -0.04 1.64 1.65 3hz7A1 LEU 59 HG -0.01 0.03 -0.28 -0.04 1.64 1.34 3hz7A1 LEU 59 HD13 -0.05 0.00 0.02 -0.04 0.93 0.85 3hz7A1 LEU 59 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 3hz7A1 GLU 60 H -0.00 0.19 0.13 -0.55 8.60 8.38 3hz7A1 GLU 60 HA 0.07 0.11 0.77 -0.75 4.29 4.49 3hz7A1 GLU 60 HB2 0.04 -0.01 0.19 -0.04 2.09 2.26 3hz7A1 GLU 60 HB3 0.04 0.06 0.01 -0.04 1.99 2.06 3hz7A1 GLU 60 HG2 0.10 0.01 -0.08 -0.04 2.34 2.33 3hz7A1 GLU 60 HG3 0.21 -0.06 -0.13 -0.04 2.34 2.31 3hz7A1 LYS 61 H 0.03 0.73 0.30 -0.55 8.42 8.92 3hz7A1 LYS 61 HA 0.01 0.11 0.58 -0.75 4.32 4.27 3hz7A1 LYS 61 HB2 0.01 0.09 0.08 -0.04 1.87 2.01 3hz7A1 LYS 61 HB3 0.01 -0.18 0.19 -0.04 1.79 1.77 3hz7A1 LYS 61 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.34 3hz7A1 LYS 61 HG3 0.02 0.05 -0.10 -0.04 1.46 1.39 3hz7A1 LYS 61 HD2 0.02 -0.03 -0.09 -0.04 1.69 1.55 3hz7A1 LYS 61 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 3hz7A1 LYS 61 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 3hz7A1 LYS 61 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 3hz7A1 ASP 62 H 0.01 0.12 0.14 -0.55 8.40 8.12 3hz7A1 ASP 62 HA 0.01 0.08 0.62 -0.75 4.63 4.59 3hz7A1 ASP 62 HB2 0.00 0.01 0.15 -0.04 2.71 2.83 3hz7A1 ASP 62 HB3 0.00 0.03 0.01 -0.04 2.70 2.71 3hz7A1 ASN 63 H 0.01 0.15 0.20 -0.55 8.53 8.34 3hz7A1 ASN 63 HA 0.01 0.04 0.33 -0.75 4.76 4.39 3hz7A1 ASN 63 HB2 0.00 -0.04 -0.14 -0.04 2.88 2.67 3hz7A1 ASN 63 HB3 0.01 0.21 0.19 -0.04 2.79 3.15 3hz7A1 ASN 63 HD21 0.00 -0.00 0.04 -0.04 7.03 7.03 3hz7A1 ASN 63 HD22 0.00 0.02 0.04 -0.04 7.74 7.76 3hz7A1 GLY 64 H 0.01 0.13 -0.11 -0.55 8.43 7.92 3hz7A1 GLY 64 HA2 0.01 0.01 0.23 -0.51 4.01 3.75 3hz7A1 GLY 64 HA3 0.01 0.07 0.39 -0.51 4.01 3.98 3hz7A1 VAL 65 H 0.01 0.23 -0.66 -0.55 8.24 7.28 3hz7A1 VAL 65 HA 0.01 0.13 0.55 -0.75 4.13 4.06 3hz7A1 VAL 65 HB 0.01 -0.03 0.01 -0.04 2.12 2.07 3hz7A1 VAL 65 HG13 0.01 -0.03 -0.23 -0.04 0.97 0.68 3hz7A1 VAL 65 HG23 0.01 0.02 -0.05 -0.04 0.95 0.88 3hz7A1 ILE 66 H 0.02 0.86 0.44 -0.55 8.25 9.02 3hz7A1 ILE 66 HA 0.06 0.20 1.08 -0.75 4.18 4.77 3hz7A1 ILE 66 HB 0.02 -0.09 0.09 -0.04 1.89 1.87 3hz7A1 ILE 66 HG12 0.07 -0.00 -0.15 -0.04 1.49 1.36 3hz7A1 ILE 66 HG13 0.03 0.18 -0.29 -0.04 1.21 1.09 3hz7A1 ILE 66 HG23 0.09 -0.01 -0.22 -0.04 0.93 0.75 3hz7A1 ILE 66 HD13 0.01 -0.05 -0.29 -0.04 0.88 0.51 3hz7A1 GLU 67 H 0.06 0.71 0.33 -0.55 8.60 9.16 3hz7A1 GLU 67 HA 0.03 0.32 1.13 -0.75 4.29 5.02 3hz7A1 GLU 67 HB2 0.02 -0.03 -0.02 -0.04 2.09 2.02 3hz7A1 GLU 67 HB3 0.03 -0.03 0.16 -0.04 1.99 2.11 3hz7A1 GLU 67 HG2 0.02 -0.01 -0.26 -0.04 2.34 2.05 3hz7A1 GLU 67 HG3 0.02 0.04 -0.11 -0.04 2.34 2.25 3hz7A1 VAL 68 H 0.04 0.65 0.35 -0.55 8.24 8.73 3hz7A1 VAL 68 HA 0.11 0.20 1.09 -0.75 4.13 4.77 3hz7A1 VAL 68 HB 0.03 -0.03 0.16 -0.04 2.12 2.23 3hz7A1 VAL 68 HG13 0.04 0.03 -0.14 -0.04 0.97 0.86 3hz7A1 VAL 68 HG23 0.02 -0.02 -0.12 -0.04 0.95 0.78 3hz7A1 THR 69 H 0.06 0.62 0.32 -0.55 8.28 8.73 3hz7A1 THR 69 HA 0.01 0.21 1.05 -0.75 4.39 4.90 3hz7A1 THR 69 HB 0.02 -0.05 0.08 -0.04 4.32 4.33 3hz7A1 THR 69 HG23 -0.00 0.01 -0.19 -0.04 1.22 0.99 3hz7A1 ILE 70 H -0.01 0.83 0.39 -0.55 8.25 8.91 3hz7A1 ILE 70 HA 0.02 0.28 1.23 -0.75 4.18 4.95 3hz7A1 ILE 70 HB -0.03 -0.05 0.14 -0.04 1.89 1.92 3hz7A1 ILE 70 HG12 0.04 0.04 -0.19 -0.04 1.49 1.35 3hz7A1 ILE 70 HG13 0.02 -0.08 -0.28 -0.04 1.21 0.83 3hz7A1 ILE 70 HG23 0.01 0.03 -0.14 -0.04 0.93 0.79 3hz7A1 ILE 70 HD13 0.04 -0.00 -0.08 -0.04 0.88 0.79 3hz7A1 VAL 71 H -0.00 0.80 0.32 -0.55 8.24 8.81 3hz7A1 VAL 71 HA -0.09 0.17 1.19 -0.75 4.13 4.65 3hz7A1 VAL 71 HB 0.00 0.02 0.07 -0.04 2.12 2.17 3hz7A1 VAL 71 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.71 3hz7A1 VAL 71 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.69 3hz7A1 ALA 72 H -0.17 0.61 0.53 -0.55 8.40 8.82 3hz7A1 ALA 72 HA -0.33 0.22 0.83 -0.75 4.34 4.31 3hz7A1 ALA 72 HB3 -0.40 -0.03 0.10 -0.04 1.41 1.03 3hz7A1 GLY 73 H -0.07 -0.11 0.42 -0.55 8.43 8.12 3hz7A1 GLY 73 HA2 -0.00 0.09 0.31 -0.51 4.01 3.89 3hz7A1 GLY 73 HA3 -0.01 0.24 0.47 -0.51 4.01 4.20 3hz7A1 GLU 74 H -0.04 -0.15 0.13 -0.55 8.60 8.00 3hz7A1 GLU 74 HA -0.02 0.20 0.05 -0.75 4.29 3.77 3hz7A1 GLU 74 HB2 -0.03 -0.24 0.07 -0.04 2.09 1.84 3hz7A1 GLU 74 HB3 -0.02 0.02 0.00 -0.04 1.99 1.95 3hz7A1 GLU 74 HG2 -0.01 0.00 0.04 -0.04 2.34 2.32 3hz7A1 GLU 74 HG3 -0.02 0.09 0.05 -0.04 2.34 2.43