============================================================================= 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. HIS 14 0.900 -7.955 0.244 7.376 -99.200 -91.000 TYR 23 0.840 -22.192 -5.257 4.303 -99.200 -91.000 PHE 31 1.000 2.587 0.053 0.674 -99.200 -91.000 TYR 62 0.840 13.525 0.128 -0.561 -99.200 -91.000 PHE 70 1.000 28.448 -3.957 7.162 -99.200 -91.000 HIS 75 0.900 33.952 7.429 -5.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hz8A15 GLY 1 H 0.01 0.00 -0.02 -0.55 8.43 7.88 1hz8A15 GLY 1 HA2 -0.01 -0.05 0.21 -0.51 4.01 3.65 1hz8A15 GLY 1 HA3 -0.01 -0.02 0.24 -0.51 4.01 3.71 1hz8A15 THR 2 H -0.01 0.14 0.11 -0.55 8.28 7.97 1hz8A15 THR 2 HA -0.02 0.11 0.38 -0.75 4.39 4.11 1hz8A15 THR 2 HB -0.22 -0.00 0.09 -0.04 4.32 4.15 1hz8A15 THR 2 HG23 0.04 0.02 0.03 -0.04 1.22 1.28 1hz8A15 ASN 3 H -0.05 0.18 0.11 -0.55 8.53 8.23 1hz8A15 ASN 3 HA -0.07 0.13 0.64 -0.75 4.76 4.70 1hz8A15 ASN 3 HB2 -0.03 0.07 0.10 -0.04 2.88 2.97 1hz8A15 ASN 3 HB3 -0.03 0.03 0.12 -0.04 2.79 2.87 1hz8A15 ASN 3 HD21 -0.02 0.04 0.01 -0.04 7.03 7.02 1hz8A15 ASN 3 HD22 -0.02 0.06 -0.05 -0.04 7.74 7.69 1hz8A15 GLU 4 H -0.26 0.24 -0.79 -0.55 8.60 7.24 1hz8A15 GLU 4 HA -0.13 0.16 0.45 -0.75 4.29 4.02 1hz8A15 GLU 4 HB2 -0.33 0.01 0.02 -0.04 2.09 1.75 1hz8A15 GLU 4 HB3 -1.03 -0.02 0.01 -0.04 1.99 0.90 1hz8A15 GLU 4 HG2 -0.25 0.07 -0.19 -0.04 2.34 1.93 1hz8A15 GLU 4 HG3 -0.70 -0.02 -0.07 -0.04 2.34 1.50 1hz8A15 CYS 5 H -0.15 0.10 -0.07 -0.55 8.50 7.83 1hz8A15 CYS 5 HA -0.06 0.09 0.53 -0.75 4.58 4.39 1hz8A15 CYS 5 HB2 -0.07 -0.01 0.08 -0.04 2.97 2.93 1hz8A15 CYS 5 HB3 -0.04 0.07 -0.02 -0.04 2.97 2.93 1hz8A15 LEU 6 H -0.07 -0.08 -0.16 -0.55 8.37 7.52 1hz8A15 LEU 6 HA -0.03 0.05 0.33 -0.75 4.35 3.94 1hz8A15 LEU 6 HB2 -0.04 -0.04 0.05 -0.04 1.64 1.57 1hz8A15 LEU 6 HB3 -0.03 0.03 0.01 -0.04 1.64 1.61 1hz8A15 LEU 6 HG -0.05 -0.06 0.11 -0.04 1.64 1.59 1hz8A15 LEU 6 HD13 -0.03 -0.00 -0.00 -0.04 0.93 0.86 1hz8A15 LEU 6 HD23 -0.03 0.01 -0.00 -0.04 0.89 0.83 1hz8A15 ASP 7 H -0.04 0.08 -0.63 -0.55 8.40 7.26 1hz8A15 ASP 7 HA -0.02 0.12 0.63 -0.75 4.63 4.61 1hz8A15 ASP 7 HB2 -0.02 -0.06 -0.00 -0.04 2.71 2.59 1hz8A15 ASP 7 HB3 -0.02 0.17 0.03 -0.04 2.70 2.83 1hz8A15 ASN 8 H -0.01 0.02 0.06 -0.55 8.53 8.05 1hz8A15 ASN 8 HA -0.02 0.10 0.38 -0.75 4.76 4.46 1hz8A15 ASN 8 HB2 0.00 -0.12 0.00 -0.04 2.88 2.72 1hz8A15 ASN 8 HB3 0.00 0.11 -0.38 -0.04 2.79 2.48 1hz8A15 ASN 8 HD21 -0.00 -0.06 0.06 -0.04 7.03 6.98 1hz8A15 ASN 8 HD22 -0.01 0.00 0.03 -0.04 7.74 7.72 1hz8A15 ASN 9 H -0.02 0.21 -0.29 -0.55 8.53 7.88 1hz8A15 ASN 9 HA -0.01 0.20 0.30 -0.75 4.76 4.49 1hz8A15 ASN 9 HB2 0.03 -0.35 -0.11 -0.04 2.88 2.40 1hz8A15 ASN 9 HB3 0.04 0.07 -0.49 -0.04 2.79 2.37 1hz8A15 ASN 9 HD21 -0.03 -0.00 -0.00 -0.04 7.03 6.95 1hz8A15 ASN 9 HD22 -0.04 0.15 -0.13 -0.04 7.74 7.68 1hz8A15 GLY 10 H -0.02 0.86 0.35 -0.55 8.43 9.07 1hz8A15 GLY 10 HA2 0.05 -0.08 0.27 -0.51 4.01 3.74 1hz8A15 GLY 10 HA3 0.09 0.05 0.16 -0.51 4.01 3.80 1hz8A15 GLY 11 H 0.03 0.24 -1.24 -0.55 8.43 6.92 1hz8A15 GLY 11 HA2 0.03 -0.03 0.15 -0.51 4.01 3.65 1hz8A15 GLY 11 HA3 0.04 0.17 0.60 -0.51 4.01 4.31 1hz8A15 CYS 12 H 0.04 0.37 -0.50 -0.55 8.50 7.87 1hz8A15 CYS 12 HA 0.04 0.24 0.77 -0.75 4.58 4.87 1hz8A15 CYS 12 HB2 0.23 -0.01 0.18 -0.04 2.97 3.33 1hz8A15 CYS 12 HB3 0.13 0.11 -0.07 -0.04 2.97 3.09 1hz8A15 SER 13 H -0.09 0.18 0.12 -0.55 8.46 8.12 1hz8A15 SER 13 HA -0.09 -0.00 0.48 -0.75 4.49 4.13 1hz8A15 SER 13 HB2 -0.13 0.04 0.20 -0.04 3.95 4.02 1hz8A15 SER 13 HB3 -0.10 0.15 -0.12 -0.04 3.93 3.83 1hz8A15 HIS 14 H 0.01 -0.01 0.08 -0.55 8.41 7.95 1hz8A15 HIS 14 HA -0.00 0.17 0.86 -0.75 4.63 4.90 1hz8A15 HIS 14 HB2 0.01 -0.11 0.20 -0.04 3.26 3.32 1hz8A15 HIS 14 HB3 0.01 0.24 0.16 -0.04 3.20 3.57 1hz8A15 HIS 14 HD2 0.01 -0.05 0.06 -0.04 6.97 6.94 1hz8A15 HIS 14 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.64 1hz8A15 VAL 15 H 0.14 0.19 0.08 -0.55 8.24 8.10 1hz8A15 VAL 15 HA 0.03 0.17 0.71 -0.75 4.13 4.29 1hz8A15 VAL 15 HB 0.05 -0.21 -0.07 -0.04 2.12 1.85 1hz8A15 VAL 15 HG13 0.03 0.00 -0.33 -0.04 0.97 0.63 1hz8A15 VAL 15 HG23 0.04 0.09 -0.67 -0.04 0.95 0.37 1hz8A15 CYS 16 H 0.01 0.24 -0.04 -0.55 8.50 8.17 1hz8A15 CYS 16 HA 0.03 0.31 0.36 -0.75 4.58 4.52 1hz8A15 CYS 16 HB2 -0.05 -0.07 -0.18 -0.04 2.97 2.63 1hz8A15 CYS 16 HB3 -0.02 0.06 0.03 -0.04 2.97 3.01 1hz8A15 ASN 17 H 0.05 0.71 0.01 -0.55 8.53 8.75 1hz8A15 ASN 17 HA 0.04 0.12 0.56 -0.75 4.76 4.72 1hz8A15 ASN 17 HB2 0.04 0.03 -0.09 -0.04 2.88 2.81 1hz8A15 ASN 17 HB3 0.05 -0.05 0.04 -0.04 2.79 2.79 1hz8A15 ASN 17 HD21 0.03 0.02 -0.13 -0.04 7.03 6.91 1hz8A15 ASN 17 HD22 0.03 0.03 -0.08 -0.04 7.74 7.67 1hz8A15 ASP 18 H 0.04 0.44 0.14 -0.55 8.40 8.47 1hz8A15 ASP 18 HA 0.20 -0.08 0.28 -0.75 4.63 4.27 1hz8A15 ASP 18 HB2 -0.03 0.02 0.12 -0.04 2.71 2.77 1hz8A15 ASP 18 HB3 0.04 0.01 0.18 -0.04 2.70 2.89 1hz8A15 LEU 19 H 0.33 0.03 0.37 -0.55 8.37 8.56 1hz8A15 LEU 19 HA 0.06 0.10 0.36 -0.75 4.35 4.12 1hz8A15 LEU 19 HB2 0.05 0.10 0.00 -0.04 1.64 1.75 1hz8A15 LEU 19 HB3 -0.12 -0.15 -0.49 -0.04 1.64 0.84 1hz8A15 LEU 19 HG -0.05 -0.30 -0.04 -0.04 1.64 1.21 1hz8A15 LEU 19 HD13 0.01 0.02 -0.00 -0.04 0.93 0.91 1hz8A15 LEU 19 HD23 -0.06 0.02 -0.26 -0.04 0.89 0.55 1hz8A15 LYS 20 H -0.01 0.14 0.08 -0.55 8.42 8.07 1hz8A15 LYS 20 HA 0.03 0.13 0.49 -0.75 4.32 4.22 1hz8A15 LYS 20 HB2 -0.01 0.02 0.05 -0.04 1.87 1.90 1hz8A15 LYS 20 HB3 0.00 0.02 0.11 -0.04 1.79 1.89 1hz8A15 LYS 20 HG2 -0.03 -0.04 0.14 -0.04 1.46 1.48 1hz8A15 LYS 20 HG3 -0.05 0.06 0.00 -0.04 1.46 1.44 1hz8A15 LYS 20 HD2 -0.02 0.03 0.02 -0.04 1.69 1.68 1hz8A15 LYS 20 HD3 -0.01 0.01 0.00 -0.04 1.68 1.63 1hz8A15 LYS 20 HE2 -0.00 0.00 0.03 -0.04 2.99 2.98 1hz8A15 LYS 20 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.98 1hz8A15 ILE 21 H -0.11 0.13 -0.11 -0.55 8.25 7.61 1hz8A15 ILE 21 HA -0.29 0.08 0.61 -0.75 4.18 3.82 1hz8A15 ILE 21 HB -0.08 -0.01 0.08 -0.04 1.89 1.84 1hz8A15 ILE 21 HG12 -0.06 0.08 -0.02 -0.04 1.49 1.45 1hz8A15 ILE 21 HG13 -0.05 -0.10 -0.62 -0.04 1.21 0.40 1hz8A15 ILE 21 HG23 -0.09 0.01 -0.09 -0.04 0.93 0.72 1hz8A15 ILE 21 HD13 -0.03 0.00 -0.04 -0.04 0.88 0.77 1hz8A15 GLY 22 H -0.61 0.09 0.04 -0.55 8.43 7.41 1hz8A15 GLY 22 HA2 -0.19 0.05 0.33 -0.51 4.01 3.68 1hz8A15 GLY 22 HA3 -0.14 0.18 0.70 -0.51 4.01 4.24 1hz8A15 TYR 23 H -0.93 -0.06 0.05 -0.55 8.29 6.79 1hz8A15 TYR 23 HA 0.01 -0.17 0.38 -0.75 4.56 4.02 1hz8A15 TYR 23 HB2 0.01 0.09 -0.02 -0.04 3.06 3.11 1hz8A15 TYR 23 HB3 0.01 -0.01 -0.08 -0.04 2.98 2.86 1hz8A15 TYR 23 HD2 0.01 -0.03 0.04 -0.04 7.15 7.13 1hz8A15 TYR 23 HE2 0.00 0.14 -0.02 -0.04 6.85 6.93 1hz8A15 GLU 24 H 0.14 0.39 0.19 -0.55 8.60 8.78 1hz8A15 GLU 24 HA 0.06 0.24 0.85 -0.75 4.29 4.68 1hz8A15 GLU 24 HB2 0.05 -0.02 0.16 -0.04 2.09 2.24 1hz8A15 GLU 24 HB3 0.04 -0.05 0.07 -0.04 1.99 2.01 1hz8A15 GLU 24 HG2 0.03 0.14 -0.05 -0.04 2.34 2.41 1hz8A15 GLU 24 HG3 0.04 -0.06 -0.05 -0.04 2.34 2.23 1hz8A15 CYS 25 H 0.04 0.19 0.08 -0.55 8.50 8.26 1hz8A15 CYS 25 HA 0.07 0.29 0.90 -0.75 4.58 5.08 1hz8A15 CYS 25 HB2 0.07 0.12 -0.04 -0.04 2.97 3.08 1hz8A15 CYS 25 HB3 0.04 0.02 0.21 -0.04 2.97 3.20 1hz8A15 LEU 26 H 0.05 0.28 0.04 -0.55 8.37 8.19 1hz8A15 LEU 26 HA 0.01 0.15 0.57 -0.75 4.35 4.32 1hz8A15 LEU 26 HB2 0.03 0.07 -0.06 -0.04 1.64 1.65 1hz8A15 LEU 26 HB3 0.02 -0.04 0.14 -0.04 1.64 1.72 1hz8A15 LEU 26 HG 0.03 -0.06 -0.05 -0.04 1.64 1.52 1hz8A15 LEU 26 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 1hz8A15 LEU 26 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 1hz8A15 CYS 27 H 0.02 0.10 0.07 -0.55 8.50 8.13 1hz8A15 CYS 27 HA 0.02 0.07 0.47 -0.75 4.58 4.38 1hz8A15 CYS 27 HB2 0.03 0.04 0.05 -0.04 2.97 3.05 1hz8A15 CYS 27 HB3 0.04 0.10 -0.24 -0.04 2.97 2.83 1hz8A15 PRO 28 HA 0.02 0.09 0.39 -0.51 4.44 4.44 1hz8A15 PRO 28 HB2 0.01 0.01 0.00 -0.04 2.28 2.26 1hz8A15 PRO 28 HB3 0.03 0.20 0.07 -0.04 2.02 2.28 1hz8A15 PRO 28 HG2 0.04 -0.10 0.15 -0.04 2.03 2.08 1hz8A15 PRO 28 HG3 0.11 0.11 0.15 -0.04 2.03 2.36 1hz8A15 PRO 28 HD2 0.06 0.04 0.15 -0.04 3.68 3.88 1hz8A15 PRO 28 HD3 0.13 0.19 0.20 -0.04 3.65 4.13 1hz8A15 ASP 29 H -0.01 0.03 0.01 -0.55 8.40 7.88 1hz8A15 ASP 29 HA -0.05 0.14 0.45 -0.75 4.63 4.42 1hz8A15 ASP 29 HB2 -0.23 -0.11 0.16 -0.04 2.71 2.49 1hz8A15 ASP 29 HB3 -0.12 0.05 0.09 -0.04 2.70 2.69 1hz8A15 GLY 30 H -0.13 0.06 0.10 -0.55 8.43 7.91 1hz8A15 GLY 30 HA2 0.04 0.13 0.35 -0.51 4.01 4.02 1hz8A15 GLY 30 HA3 0.06 -0.04 0.29 -0.51 4.01 3.82 1hz8A15 PHE 31 H -0.01 -0.07 -0.21 -0.55 8.34 7.51 1hz8A15 PHE 31 HA 0.00 -0.03 0.18 -0.75 4.62 4.02 1hz8A15 PHE 31 HB2 0.01 0.03 -0.34 -0.04 3.15 2.80 1hz8A15 PHE 31 HB3 0.00 0.02 -0.54 -0.04 3.06 2.50 1hz8A15 PHE 31 HD2 0.01 0.09 -0.09 -0.04 7.28 7.25 1hz8A15 PHE 31 HE2 0.02 0.03 0.01 -0.04 7.38 7.40 1hz8A15 PHE 31 HZ 0.03 -0.11 -0.06 -0.04 7.32 7.14 1hz8A15 GLN 32 H 0.07 0.34 0.14 -0.55 8.47 8.47 1hz8A15 GLN 32 HA 0.05 0.21 0.69 -0.75 4.36 4.55 1hz8A15 GLN 32 HB2 -0.01 0.05 0.13 -0.04 2.15 2.27 1hz8A15 GLN 32 HB3 0.00 0.00 0.01 -0.04 2.02 2.00 1hz8A15 GLN 32 HG2 -0.01 -0.00 0.01 -0.04 2.40 2.35 1hz8A15 GLN 32 HG3 0.02 0.09 -0.02 -0.04 2.39 2.43 1hz8A15 GLN 32 HE21 0.06 0.21 -0.17 -0.04 6.97 7.02 1hz8A15 GLN 32 HE22 0.09 -0.04 -0.13 -0.04 7.69 7.57 1hz8A15 LEU 33 H 0.01 0.20 0.05 -0.55 8.37 8.08 1hz8A15 LEU 33 HA -0.02 0.09 0.31 -0.75 4.35 3.99 1hz8A15 LEU 33 HB2 -0.01 -0.07 0.02 -0.04 1.64 1.55 1hz8A15 LEU 33 HB3 -0.01 0.01 0.15 -0.04 1.64 1.75 1hz8A15 LEU 33 HG -0.04 0.01 -0.35 -0.04 1.64 1.21 1hz8A15 LEU 33 HD13 -0.10 -0.04 -0.45 -0.04 0.93 0.30 1hz8A15 LEU 33 HD23 -0.02 0.01 0.07 -0.04 0.89 0.91 1hz8A15 VAL 34 H -0.00 0.37 -0.17 -0.55 8.24 7.89 1hz8A15 VAL 34 HA -0.01 0.13 0.53 -0.75 4.13 4.03 1hz8A15 VAL 34 HB -0.02 -0.01 -0.03 -0.04 2.12 2.02 1hz8A15 VAL 34 HG13 -0.02 0.01 0.03 -0.04 0.97 0.95 1hz8A15 VAL 34 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.80 1hz8A15 ALA 35 H -0.01 0.20 0.04 -0.55 8.40 8.08 1hz8A15 ALA 35 HA -0.01 0.13 0.53 -0.75 4.34 4.24 1hz8A15 ALA 35 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 1hz8A15 GLN 36 H -0.01 0.56 -0.56 -0.55 8.47 7.91 1hz8A15 GLN 36 HA -0.01 0.08 0.31 -0.75 4.36 3.99 1hz8A15 GLN 36 HB2 -0.01 0.02 0.11 -0.04 2.15 2.23 1hz8A15 GLN 36 HB3 -0.01 0.03 0.01 -0.04 2.02 2.01 1hz8A15 GLN 36 HG2 -0.00 0.00 -0.04 -0.04 2.40 2.32 1hz8A15 GLN 36 HG3 -0.01 0.04 0.02 -0.04 2.39 2.41 1hz8A15 GLN 36 HE21 -0.01 0.08 0.11 -0.04 6.97 7.11 1hz8A15 GLN 36 HE22 -0.01 0.00 0.10 -0.04 7.69 7.74 1hz8A15 ARG 37 H -0.03 0.39 0.41 -0.55 8.46 8.68 1hz8A15 ARG 37 HA -0.09 0.24 0.75 -0.75 4.34 4.48 1hz8A15 ARG 37 HB2 0.00 -0.00 0.02 -0.04 1.90 1.88 1hz8A15 ARG 37 HB3 0.00 -0.04 0.10 -0.04 1.80 1.82 1hz8A15 ARG 37 HG2 -0.00 -0.07 -0.16 -0.04 1.67 1.40 1hz8A15 ARG 37 HG3 0.02 0.00 -0.04 -0.04 1.67 1.62 1hz8A15 ARG 37 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.17 1hz8A15 ARG 37 HD3 -0.01 0.24 -0.19 -0.04 3.22 3.22 1hz8A15 ARG 38 H -0.07 0.37 -0.06 -0.55 8.46 8.15 1hz8A15 ARG 38 HA -0.19 0.12 0.76 -0.75 4.34 4.28 1hz8A15 ARG 38 HB2 0.01 0.01 0.03 -0.04 1.90 1.91 1hz8A15 ARG 38 HB3 -0.01 0.06 0.14 -0.04 1.80 1.96 1hz8A15 ARG 38 HG2 0.04 0.01 -0.32 -0.04 1.67 1.36 1hz8A15 ARG 38 HG3 0.06 0.01 0.03 -0.04 1.67 1.72 1hz8A15 ARG 38 HD2 0.04 0.01 -0.01 -0.04 3.22 3.23 1hz8A15 ARG 38 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.14 1hz8A15 CYS 39 H -0.04 0.17 0.07 -0.55 8.50 8.15 1hz8A15 CYS 39 HA 0.02 0.15 0.80 -0.75 4.58 4.80 1hz8A15 CYS 39 HB2 0.05 -0.06 0.00 -0.04 2.97 2.92 1hz8A15 CYS 39 HB3 0.11 0.06 -0.44 -0.04 2.97 2.65 1hz8A15 GLU 40 H 0.06 0.48 0.38 -0.55 8.60 8.97 1hz8A15 GLU 40 HA 0.29 0.11 0.78 -0.75 4.29 4.71 1hz8A15 GLU 40 HB2 0.05 0.03 -0.18 -0.04 2.09 1.95 1hz8A15 GLU 40 HB3 -0.02 -0.01 -0.00 -0.04 1.99 1.92 1hz8A15 GLU 40 HG2 -0.14 0.27 0.07 -0.04 2.34 2.50 1hz8A15 GLU 40 HG3 0.02 -0.06 0.08 -0.04 2.34 2.34 1hz8A15 ASP 41 H -0.61 0.11 0.15 -0.55 8.40 7.51 1hz8A15 ASP 41 HA -0.48 0.07 0.72 -0.75 4.63 4.19 1hz8A15 ASP 41 HB2 -3.02 -0.05 0.12 -0.04 2.71 -0.28 1hz8A15 ASP 41 HB3 -0.97 0.03 0.17 -0.04 2.70 1.89 1hz8A15 ILE 42 H -0.24 0.09 0.16 -0.55 8.25 7.72 1hz8A15 ILE 42 HA -0.12 0.09 0.39 -0.75 4.18 3.79 1hz8A15 ILE 42 HB -0.10 0.04 0.11 -0.04 1.89 1.89 1hz8A15 ILE 42 HG12 -0.10 0.05 -0.19 -0.04 1.49 1.20 1hz8A15 ILE 42 HG13 -0.08 -0.01 0.05 -0.04 1.21 1.14 1hz8A15 ILE 42 HG23 -0.13 -0.01 -0.07 -0.04 0.93 0.68 1hz8A15 ILE 42 HD13 -0.07 0.02 -0.05 -0.04 0.88 0.74 1hz8A15 ASP 43 H -0.10 0.18 0.13 -0.55 8.40 8.06 1hz8A15 ASP 43 HA -0.11 0.08 0.85 -0.75 4.63 4.69 1hz8A15 ASP 43 HB2 -0.07 0.12 0.07 -0.04 2.71 2.79 1hz8A15 ASP 43 HB3 -0.06 0.03 0.17 -0.04 2.70 2.80 1hz8A15 GLU 44 H -0.21 0.17 0.14 -0.55 8.60 8.15 1hz8A15 GLU 44 HA -0.22 0.16 0.38 -0.75 4.29 3.86 1hz8A15 GLU 44 HB2 -0.84 -0.07 -0.02 -0.04 2.09 1.12 1hz8A15 GLU 44 HB3 -0.68 0.09 -0.04 -0.04 1.99 1.32 1hz8A15 GLU 44 HG2 -1.42 0.10 -0.02 -0.04 2.34 0.96 1hz8A15 GLU 44 HG3 -0.42 0.04 -0.07 -0.04 2.34 1.86 1hz8A15 CYS 45 H -0.09 -0.08 -0.16 -0.55 8.50 7.62 1hz8A15 CYS 45 HA -0.01 0.10 0.35 -0.75 4.58 4.27 1hz8A15 CYS 45 HB2 -0.01 -0.14 0.06 -0.04 2.97 2.83 1hz8A15 CYS 45 HB3 -0.00 0.12 -0.14 -0.04 2.97 2.91 1hz8A15 GLN 46 H -0.04 -0.08 -0.11 -0.55 8.47 7.70 1hz8A15 GLN 46 HA -0.03 0.04 0.27 -0.75 4.36 3.89 1hz8A15 GLN 46 HB2 -0.04 -0.01 0.03 -0.04 2.15 2.09 1hz8A15 GLN 46 HB3 -0.03 0.05 -0.02 -0.04 2.02 1.98 1hz8A15 GLN 46 HG2 -0.03 -0.15 0.05 -0.04 2.40 2.24 1hz8A15 GLN 46 HG3 -0.03 0.02 0.02 -0.04 2.39 2.37 1hz8A15 GLN 46 HE21 -0.02 -0.12 -0.08 -0.04 6.97 6.71 1hz8A15 GLN 46 HE22 -0.02 0.04 -0.04 -0.04 7.69 7.63 1hz8A15 ASP 47 H -0.06 0.06 -0.50 -0.55 8.40 7.35 1hz8A15 ASP 47 HA -0.04 0.09 0.48 -0.75 4.63 4.41 1hz8A15 ASP 47 HB2 -0.06 -0.08 0.03 -0.04 2.71 2.56 1hz8A15 ASP 47 HB3 -0.08 0.02 0.01 -0.04 2.70 2.60 1hz8A15 PRO 48 HA -0.01 0.11 0.42 -0.51 4.44 4.45 1hz8A15 PRO 48 HB2 -0.00 0.02 0.12 -0.04 2.28 2.37 1hz8A15 PRO 48 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 1hz8A15 PRO 48 HG2 -0.02 0.01 0.13 -0.04 2.03 2.11 1hz8A15 PRO 48 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 1hz8A15 PRO 48 HD2 -0.03 0.02 0.16 -0.04 3.68 3.79 1hz8A15 PRO 48 HD3 -0.02 0.17 0.20 -0.04 3.65 3.96 1hz8A15 ASP 49 H -0.03 0.31 0.38 -0.55 8.40 8.51 1hz8A15 ASP 49 HA -0.02 0.11 0.70 -0.75 4.63 4.67 1hz8A15 ASP 49 HB2 -0.07 -0.03 -0.24 -0.04 2.71 2.32 1hz8A15 ASP 49 HB3 -0.12 0.18 0.06 -0.04 2.70 2.78 1hz8A15 THR 50 H -0.02 0.23 0.19 -0.55 8.28 8.13 1hz8A15 THR 50 HA 0.10 0.09 0.49 -0.75 4.39 4.32 1hz8A15 THR 50 HB 0.12 -0.05 0.04 -0.04 4.32 4.38 1hz8A15 THR 50 HG23 0.05 0.03 -0.27 -0.04 1.22 0.99 1hz8A15 CYS 51 H 0.05 0.12 0.12 -0.55 8.50 8.24 1hz8A15 CYS 51 HA 0.06 0.26 0.83 -0.75 4.58 4.98 1hz8A15 CYS 51 HB2 0.06 0.05 0.11 -0.04 2.97 3.15 1hz8A15 CYS 51 HB3 0.09 -0.05 0.21 -0.04 2.97 3.18 1hz8A15 SER 52 H 0.12 0.21 0.14 -0.55 8.46 8.38 1hz8A15 SER 52 HA 0.09 0.17 0.53 -0.75 4.49 4.53 1hz8A15 SER 52 HB2 0.22 0.03 0.15 -0.04 3.95 4.30 1hz8A15 SER 52 HB3 0.18 -0.01 0.20 -0.04 3.93 4.25 1hz8A15 GLN 53 H 0.06 0.06 -0.75 -0.55 8.47 7.30 1hz8A15 GLN 53 HA -0.21 0.16 0.57 -0.75 4.36 4.12 1hz8A15 GLN 53 HB2 -0.28 -0.25 -0.08 -0.04 2.15 1.50 1hz8A15 GLN 53 HB3 -1.07 -0.04 0.02 -0.04 2.02 0.89 1hz8A15 GLN 53 HG2 0.24 -0.11 -0.11 -0.04 2.40 2.39 1hz8A15 GLN 53 HG3 0.35 0.02 -0.24 -0.04 2.39 2.48 1hz8A15 GLN 53 HE21 0.14 0.03 0.25 -0.04 6.97 7.35 1hz8A15 GLN 53 HE22 0.07 -0.08 0.14 -0.04 7.69 7.78 1hz8A15 LEU 54 H -0.20 -0.03 -0.31 -0.55 8.37 7.28 1hz8A15 LEU 54 HA -0.05 0.11 0.28 -0.75 4.35 3.93 1hz8A15 LEU 54 HB2 -0.07 -0.14 -0.10 -0.04 1.64 1.29 1hz8A15 LEU 54 HB3 -0.04 0.06 0.06 -0.04 1.64 1.69 1hz8A15 LEU 54 HG -0.14 -0.08 -0.05 -0.04 1.64 1.33 1hz8A15 LEU 54 HD13 -0.05 0.02 0.10 -0.04 0.93 0.96 1hz8A15 LEU 54 HD23 -0.06 0.02 0.00 -0.04 0.89 0.81 1hz8A15 CYS 55 H -0.02 0.22 0.18 -0.55 8.50 8.33 1hz8A15 CYS 55 HA 0.02 0.14 0.53 -0.75 4.58 4.52 1hz8A15 CYS 55 HB2 0.03 0.16 -0.15 -0.04 2.97 2.97 1hz8A15 CYS 55 HB3 0.02 -0.05 -0.12 -0.04 2.97 2.77 1hz8A15 VAL 56 H 0.06 0.61 0.19 -0.55 8.24 8.55 1hz8A15 VAL 56 HA 0.02 0.05 0.74 -0.75 4.13 4.18 1hz8A15 VAL 56 HB 0.01 0.06 -0.13 -0.04 2.12 2.02 1hz8A15 VAL 56 HG13 0.02 0.02 0.02 -0.04 0.97 0.99 1hz8A15 VAL 56 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 1hz8A15 ASN 57 H 0.03 0.15 0.12 -0.55 8.53 8.28 1hz8A15 ASN 57 HA 0.13 0.02 0.67 -0.75 4.76 4.83 1hz8A15 ASN 57 HB2 0.01 -0.16 0.14 -0.04 2.88 2.83 1hz8A15 ASN 57 HB3 0.01 0.09 0.10 -0.04 2.79 2.95 1hz8A15 ASN 57 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.96 1hz8A15 ASN 57 HD22 -0.07 0.20 -0.04 -0.04 7.74 7.79 1hz8A15 LEU 58 H 0.09 0.14 0.21 -0.55 8.37 8.27 1hz8A15 LEU 58 HA 0.07 0.13 0.36 -0.75 4.35 4.16 1hz8A15 LEU 58 HB2 0.08 -0.07 0.19 -0.04 1.64 1.80 1hz8A15 LEU 58 HB3 0.06 0.28 0.02 -0.04 1.64 1.95 1hz8A15 LEU 58 HG 0.09 -0.20 -0.29 -0.04 1.64 1.20 1hz8A15 LEU 58 HD13 0.03 0.05 -0.08 -0.04 0.93 0.89 1hz8A15 LEU 58 HD23 0.06 0.03 -0.58 -0.04 0.89 0.35 1hz8A15 GLU 59 H 0.14 0.26 0.12 -0.55 8.60 8.57 1hz8A15 GLU 59 HA 0.59 0.07 0.64 -0.75 4.29 4.83 1hz8A15 GLU 59 HB2 0.19 0.04 0.18 -0.04 2.09 2.47 1hz8A15 GLU 59 HB3 0.12 0.05 0.26 -0.04 1.99 2.38 1hz8A15 GLU 59 HG2 0.05 0.03 0.00 -0.04 2.34 2.38 1hz8A15 GLU 59 HG3 -0.55 -0.03 0.06 -0.04 2.34 1.79 1hz8A15 GLY 60 H 0.16 0.49 0.42 -0.55 8.43 8.95 1hz8A15 GLY 60 HA2 0.23 0.03 0.39 -0.51 4.01 4.15 1hz8A15 GLY 60 HA3 0.23 0.11 0.39 -0.51 4.01 4.22 1hz8A15 GLY 61 H 0.15 -0.11 -1.54 -0.55 8.43 6.38 1hz8A15 GLY 61 HA2 -0.06 0.19 0.50 -0.51 4.01 4.13 1hz8A15 GLY 61 HA3 0.02 -0.01 0.18 -0.51 4.01 3.69 1hz8A15 TYR 62 H 0.25 -0.12 -0.58 -0.55 8.29 7.28 1hz8A15 TYR 62 HA 0.01 0.23 0.46 -0.75 4.56 4.51 1hz8A15 TYR 62 HB2 -0.00 -0.04 -0.08 -0.04 3.06 2.89 1hz8A15 TYR 62 HB3 -0.01 -0.19 0.11 -0.04 2.98 2.85 1hz8A15 TYR 62 HD2 0.00 -0.09 -0.30 -0.04 7.15 6.72 1hz8A15 TYR 62 HE2 0.01 0.05 -0.05 -0.04 6.85 6.82 1hz8A15 LYS 63 H 0.06 0.45 0.31 -0.55 8.42 8.70 1hz8A15 LYS 63 HA -0.08 0.16 0.85 -0.75 4.32 4.49 1hz8A15 LYS 63 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 1hz8A15 LYS 63 HB3 -0.02 0.03 0.13 -0.04 1.79 1.88 1hz8A15 LYS 63 HG2 -0.07 0.16 -0.18 -0.04 1.46 1.33 1hz8A15 LYS 63 HG3 -0.04 -0.06 -0.01 -0.04 1.46 1.31 1hz8A15 LYS 63 HD2 -0.22 0.23 0.06 -0.04 1.69 1.72 1hz8A15 LYS 63 HD3 -0.12 -0.02 -0.01 -0.04 1.68 1.48 1hz8A15 LYS 63 HE2 -0.05 -0.03 0.03 -0.04 2.99 2.89 1hz8A15 LYS 63 HE3 -0.05 -0.07 0.10 -0.04 2.99 2.93 1hz8A15 CYS 64 H 0.01 0.16 0.16 -0.55 8.50 8.29 1hz8A15 CYS 64 HA 0.05 0.09 0.67 -0.75 4.58 4.65 1hz8A15 CYS 64 HB2 0.03 0.04 0.11 -0.04 2.97 3.11 1hz8A15 CYS 64 HB3 0.05 0.06 0.16 -0.04 2.97 3.19 1hz8A15 GLN 65 H 0.02 0.49 0.08 -0.55 8.47 8.51 1hz8A15 GLN 65 HA 0.01 0.13 0.44 -0.75 4.36 4.19 1hz8A15 GLN 65 HB2 -0.02 -0.14 -0.48 -0.04 2.15 1.47 1hz8A15 GLN 65 HB3 -0.02 -0.08 0.08 -0.04 2.02 1.96 1hz8A15 GLN 65 HG2 0.00 0.10 -0.15 -0.04 2.40 2.31 1hz8A15 GLN 65 HG3 0.01 -0.05 -0.81 -0.04 2.39 1.50 1hz8A15 GLN 65 HE21 0.00 0.03 -0.12 -0.04 6.97 6.84 1hz8A15 GLN 65 HE22 -0.00 -0.00 -0.08 -0.04 7.69 7.56 1hz8A15 CYS 66 H -0.03 0.24 0.12 -0.55 8.50 8.28 1hz8A15 CYS 66 HA -0.06 0.15 0.71 -0.75 4.58 4.62 1hz8A15 CYS 66 HB2 -0.01 0.01 -0.03 -0.04 2.97 2.90 1hz8A15 CYS 66 HB3 0.04 -0.05 -0.16 -0.04 2.97 2.76 1hz8A15 GLU 67 H -0.77 0.24 -0.01 -0.55 8.60 7.51 1hz8A15 GLU 67 HA -0.29 0.17 0.64 -0.75 4.29 4.06 1hz8A15 GLU 67 HB2 -0.79 -0.02 0.18 -0.04 2.09 1.42 1hz8A15 GLU 67 HB3 -2.15 -0.00 0.16 -0.04 1.99 -0.04 1hz8A15 GLU 67 HG2 -0.21 -0.03 0.18 -0.04 2.34 2.23 1hz8A15 GLU 67 HG3 -0.23 0.03 0.09 -0.04 2.34 2.19 1hz8A15 GLU 68 H -0.11 0.45 -0.79 -0.55 8.60 7.60 1hz8A15 GLU 68 HA -0.01 0.08 0.31 -0.75 4.29 3.91 1hz8A15 GLU 68 HB2 -0.02 0.10 0.07 -0.04 2.09 2.19 1hz8A15 GLU 68 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 1hz8A15 GLU 68 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.28 1hz8A15 GLU 68 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 1hz8A15 GLY 69 H 0.06 0.46 0.43 -0.55 8.43 8.83 1hz8A15 GLY 69 HA2 0.09 0.07 0.36 -0.51 4.01 4.02 1hz8A15 GLY 69 HA3 0.15 0.02 0.34 -0.51 4.01 4.01 1hz8A15 PHE 70 H 0.32 -0.07 -0.99 -0.55 8.34 7.05 1hz8A15 PHE 70 HA 0.01 0.02 0.22 -0.75 4.62 4.12 1hz8A15 PHE 70 HB2 0.01 -0.19 -0.22 -0.04 3.15 2.70 1hz8A15 PHE 70 HB3 0.01 0.06 -0.28 -0.04 3.06 2.81 1hz8A15 PHE 70 HD2 0.01 0.05 -0.46 -0.04 7.28 6.84 1hz8A15 PHE 70 HE2 0.01 0.10 -0.12 -0.04 7.38 7.33 1hz8A15 PHE 70 HZ 0.00 0.16 0.08 -0.04 7.32 7.53 1hz8A15 GLN 71 H 0.06 0.62 0.22 -0.55 8.47 8.83 1hz8A15 GLN 71 HA 0.06 0.18 0.74 -0.75 4.36 4.59 1hz8A15 GLN 71 HB2 0.01 0.02 -0.00 -0.04 2.15 2.14 1hz8A15 GLN 71 HB3 0.02 0.03 -0.03 -0.04 2.02 2.00 1hz8A15 GLN 71 HG2 0.04 0.11 -0.28 -0.04 2.40 2.23 1hz8A15 GLN 71 HG3 0.02 -0.01 -0.02 -0.04 2.39 2.33 1hz8A15 GLN 71 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 1hz8A15 GLN 71 HE22 0.02 -0.03 0.02 -0.04 7.69 7.67 1hz8A15 LEU 72 H 0.03 0.15 0.07 -0.55 8.37 8.07 1hz8A15 LEU 72 HA 0.04 0.11 0.41 -0.75 4.35 4.15 1hz8A15 LEU 72 HB2 0.02 0.00 0.03 -0.04 1.64 1.65 1hz8A15 LEU 72 HB3 0.02 -0.01 0.14 -0.04 1.64 1.74 1hz8A15 LEU 72 HG 0.01 -0.01 -0.44 -0.04 1.64 1.16 1hz8A15 LEU 72 HD13 0.02 0.00 -0.14 -0.04 0.93 0.77 1hz8A15 LEU 72 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1hz8A15 ASP 73 H 0.03 0.37 0.16 -0.55 8.40 8.42 1hz8A15 ASP 73 HA 0.02 0.10 0.52 -0.75 4.63 4.51 1hz8A15 ASP 73 HB2 0.00 -0.03 0.07 -0.04 2.71 2.72 1hz8A15 ASP 73 HB3 0.02 0.13 0.18 -0.04 2.70 3.00 1hz8A15 PRO 74 HA -0.02 0.06 0.47 -0.51 4.44 4.44 1hz8A15 PRO 74 HB2 -0.00 0.02 0.05 -0.04 2.28 2.31 1hz8A15 PRO 74 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 1hz8A15 PRO 74 HG2 0.21 0.03 0.02 -0.04 2.03 2.25 1hz8A15 PRO 74 HG3 0.09 0.05 0.08 -0.04 2.03 2.21 1hz8A15 PRO 74 HD2 0.05 0.07 0.23 -0.04 3.68 3.99 1hz8A15 PRO 74 HD3 0.04 0.31 0.29 -0.04 3.65 4.24 1hz8A15 HIS 75 H -0.23 0.17 0.14 -0.55 8.41 7.94 1hz8A15 HIS 75 HA 0.00 0.03 0.32 -0.75 4.63 4.23 1hz8A15 HIS 75 HB2 -0.00 0.22 -0.02 -0.04 3.26 3.43 1hz8A15 HIS 75 HB3 0.00 0.01 0.15 -0.04 3.20 3.32 1hz8A15 HIS 75 HD2 0.00 0.02 0.02 -0.04 6.97 6.97 1hz8A15 HIS 75 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.69 1hz8A15 THR 76 H 0.04 -0.13 -0.94 -0.55 8.28 6.70 1hz8A15 THR 76 HA 0.04 0.17 0.73 -0.75 4.39 4.58 1hz8A15 THR 76 HB 0.03 -0.05 0.00 -0.04 4.32 4.27 1hz8A15 THR 76 HG23 0.05 0.04 -0.19 -0.04 1.22 1.07 1hz8A15 LYS 77 H 0.02 0.22 0.11 -0.55 8.42 8.21 1hz8A15 LYS 77 HA 0.01 0.01 0.27 -0.75 4.32 3.86 1hz8A15 LYS 77 HB2 0.01 0.28 0.11 -0.04 1.87 2.23 1hz8A15 LYS 77 HB3 0.00 -0.03 0.11 -0.04 1.79 1.83 1hz8A15 LYS 77 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.35 1hz8A15 LYS 77 HG3 -0.01 -0.13 -0.38 -0.04 1.46 0.90 1hz8A15 LYS 77 HD2 -0.02 -0.03 -0.09 -0.04 1.69 1.51 1hz8A15 LYS 77 HD3 -0.01 0.07 -0.12 -0.04 1.68 1.57 1hz8A15 LYS 77 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1hz8A15 LYS 77 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.90 1hz8A15 ALA 78 H 0.03 -0.01 -0.82 -0.55 8.40 7.05 1hz8A15 ALA 78 HA 0.05 0.05 0.54 -0.75 4.34 4.22 1hz8A15 ALA 78 HB3 0.05 0.01 0.01 -0.04 1.41 1.44 1hz8A15 CYS 79 H 0.09 0.11 0.17 -0.55 8.50 8.32 1hz8A15 CYS 79 HA 0.09 0.28 0.72 -0.75 4.58 4.91 1hz8A15 CYS 79 HB2 0.09 0.07 -0.05 -0.04 2.97 3.04 1hz8A15 CYS 79 HB3 0.20 -0.07 0.06 -0.04 2.97 3.12 1hz8A15 LYS 80 H 0.06 0.50 0.29 -0.55 8.42 8.71 1hz8A15 LYS 80 HA -0.41 0.08 0.63 -0.75 4.32 3.86 1hz8A15 LYS 80 HB2 -0.32 0.00 0.05 -0.04 1.87 1.57 1hz8A15 LYS 80 HB3 -0.08 0.07 -0.18 -0.04 1.79 1.56 1hz8A15 LYS 80 HG2 -0.05 0.01 -0.03 -0.04 1.46 1.35 1hz8A15 LYS 80 HG3 -0.15 0.07 -0.25 -0.04 1.46 1.09 1hz8A15 LYS 80 HD2 -0.04 0.01 -0.09 -0.04 1.69 1.53 1hz8A15 LYS 80 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.52 1hz8A15 LYS 80 HE2 -0.10 0.07 -0.07 -0.04 2.99 2.85 1hz8A15 LYS 80 HE3 -0.11 -0.02 -0.04 -0.04 2.99 2.78 1hz8A15 ALA 81 H -1.88 0.15 0.08 -0.55 8.40 6.20 1hz8A15 ALA 81 HA -0.42 -0.07 0.14 -0.75 4.34 3.24 1hz8A15 ALA 81 HB3 -0.33 0.03 0.07 -0.04 1.41 1.14 1hz8A15 VAL 82 H -0.02 0.38 0.12 -0.55 8.24 8.17 1hz8A15 VAL 82 HA -0.04 0.04 0.21 -0.75 4.13 3.59 1hz8A15 VAL 82 HB 0.03 0.14 0.10 -0.04 2.12 2.35 1hz8A15 VAL 82 HG13 0.02 -0.03 0.07 -0.04 0.97 0.99 1hz8A15 VAL 82 HG23 0.00 -0.02 0.03 -0.04 0.95 0.93