============================================================================= 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 -7.462 0.104 7.700 -99.200 -91.000 TYR 23 0.840 -21.250 -5.535 5.741 -99.200 -91.000 PHE 31 1.000 2.143 0.419 2.354 -99.200 -91.000 TYR 62 0.840 12.314 0.048 1.787 -99.200 -91.000 PHE 70 1.000 28.627 -3.214 6.589 -99.200 -91.000 HIS 75 0.900 30.974 10.459 -5.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hz8A1 GLY 1 H 0.35 0.00 0.12 -0.55 8.43 8.35 1hz8A1 GLY 1 HA2 0.16 0.04 0.22 -0.51 4.01 3.91 1hz8A1 GLY 1 HA3 0.09 -0.18 0.27 -0.51 4.01 3.68 1hz8A1 THR 2 H 0.04 0.07 0.09 -0.55 8.28 7.92 1hz8A1 THR 2 HA -0.02 0.03 0.32 -0.75 4.39 3.96 1hz8A1 THR 2 HB 0.02 0.04 0.01 -0.04 4.32 4.35 1hz8A1 THR 2 HG23 -0.10 0.00 -0.29 -0.04 1.22 0.78 1hz8A1 ASN 3 H -0.07 0.16 0.06 -0.55 8.53 8.13 1hz8A1 ASN 3 HA -0.11 0.23 0.89 -0.75 4.76 5.02 1hz8A1 ASN 3 HB2 -0.04 0.05 0.01 -0.04 2.88 2.85 1hz8A1 ASN 3 HB3 -0.05 0.02 0.23 -0.04 2.79 2.96 1hz8A1 ASN 3 HD21 -0.03 0.02 0.04 -0.04 7.03 7.03 1hz8A1 ASN 3 HD22 -0.03 0.04 0.03 -0.04 7.74 7.75 1hz8A1 GLU 4 H -0.31 0.39 -0.13 -0.55 8.60 8.00 1hz8A1 GLU 4 HA -0.11 0.11 0.44 -0.75 4.29 3.98 1hz8A1 GLU 4 HB2 -0.12 0.03 0.13 -0.04 2.09 2.08 1hz8A1 GLU 4 HB3 -0.35 0.03 0.03 -0.04 1.99 1.67 1hz8A1 GLU 4 HG2 -0.19 -0.03 -0.28 -0.04 2.34 1.80 1hz8A1 GLU 4 HG3 -0.36 0.02 -0.04 -0.04 2.34 1.92 1hz8A1 CYS 5 H -0.11 -0.02 -0.69 -0.55 8.50 7.14 1hz8A1 CYS 5 HA -0.05 0.03 0.36 -0.75 4.58 4.17 1hz8A1 CYS 5 HB2 -0.05 -0.02 0.01 -0.04 2.97 2.87 1hz8A1 CYS 5 HB3 -0.03 0.07 -0.01 -0.04 2.97 2.96 1hz8A1 LEU 6 H -0.05 0.08 -0.20 -0.55 8.37 7.66 1hz8A1 LEU 6 HA -0.02 -0.00 0.32 -0.75 4.35 3.90 1hz8A1 LEU 6 HB2 -0.03 -0.05 0.09 -0.04 1.64 1.60 1hz8A1 LEU 6 HB3 -0.02 -0.00 0.00 -0.04 1.64 1.58 1hz8A1 LEU 6 HG -0.04 0.02 0.16 -0.04 1.64 1.73 1hz8A1 LEU 6 HD13 -0.03 -0.01 0.07 -0.04 0.93 0.92 1hz8A1 LEU 6 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 1hz8A1 ASP 7 H -0.03 0.01 -0.33 -0.55 8.40 7.50 1hz8A1 ASP 7 HA -0.02 0.12 0.58 -0.75 4.63 4.56 1hz8A1 ASP 7 HB2 -0.02 -0.04 0.02 -0.04 2.71 2.63 1hz8A1 ASP 7 HB3 -0.02 0.08 -0.01 -0.04 2.70 2.71 1hz8A1 ASN 8 H -0.02 0.03 0.07 -0.55 8.53 8.07 1hz8A1 ASN 8 HA -0.03 0.02 0.38 -0.75 4.76 4.38 1hz8A1 ASN 8 HB2 -0.02 -0.13 0.07 -0.04 2.88 2.75 1hz8A1 ASN 8 HB3 -0.03 0.36 -0.12 -0.04 2.79 2.95 1hz8A1 ASN 8 HD21 -0.03 0.08 0.04 -0.04 7.03 7.08 1hz8A1 ASN 8 HD22 -0.02 -0.05 0.03 -0.04 7.74 7.66 1hz8A1 ASN 9 H -0.04 0.10 0.07 -0.55 8.53 8.13 1hz8A1 ASN 9 HA -0.02 0.12 0.21 -0.75 4.76 4.32 1hz8A1 ASN 9 HB2 -0.01 0.20 -0.16 -0.04 2.88 2.87 1hz8A1 ASN 9 HB3 -0.07 -0.26 -0.46 -0.04 2.79 1.95 1hz8A1 ASN 9 HD21 0.05 -0.53 -0.16 -0.04 7.03 6.35 1hz8A1 ASN 9 HD22 0.07 0.46 -0.30 -0.04 7.74 7.93 1hz8A1 GLY 10 H -0.03 0.59 0.17 -0.55 8.43 8.61 1hz8A1 GLY 10 HA2 0.01 -0.03 0.29 -0.51 4.01 3.77 1hz8A1 GLY 10 HA3 0.05 -0.04 0.22 -0.51 4.01 3.73 1hz8A1 GLY 11 H -0.02 0.27 -1.50 -0.55 8.43 6.63 1hz8A1 GLY 11 HA2 -0.01 -0.04 0.20 -0.51 4.01 3.66 1hz8A1 GLY 11 HA3 -0.00 0.09 0.53 -0.51 4.01 4.12 1hz8A1 CYS 12 H -0.04 0.45 -0.24 -0.55 8.50 8.12 1hz8A1 CYS 12 HA -0.12 0.14 0.51 -0.75 4.58 4.36 1hz8A1 CYS 12 HB2 -0.41 -0.08 0.17 -0.04 2.97 2.62 1hz8A1 CYS 12 HB3 -0.10 0.05 0.04 -0.04 2.97 2.92 1hz8A1 SER 13 H -0.52 0.12 0.08 -0.55 8.46 7.59 1hz8A1 SER 13 HA -0.06 -0.04 0.50 -0.75 4.49 4.13 1hz8A1 SER 13 HB2 -0.02 0.03 0.20 -0.04 3.95 4.12 1hz8A1 SER 13 HB3 -0.07 0.13 -0.13 -0.04 3.93 3.82 1hz8A1 HIS 14 H -0.09 0.04 -0.01 -0.55 8.41 7.81 1hz8A1 HIS 14 HA 0.02 0.18 0.77 -0.75 4.63 4.84 1hz8A1 HIS 14 HB2 0.02 0.01 0.14 -0.04 3.26 3.40 1hz8A1 HIS 14 HB3 0.03 0.14 0.10 -0.04 3.20 3.43 1hz8A1 HIS 14 HD2 0.02 0.15 -0.22 -0.04 6.97 6.87 1hz8A1 HIS 14 HE1 0.01 0.10 0.07 -0.04 7.75 7.89 1hz8A1 VAL 15 H 0.17 0.30 -0.02 -0.55 8.24 8.14 1hz8A1 VAL 15 HA 0.05 0.15 0.79 -0.75 4.13 4.36 1hz8A1 VAL 15 HB 0.05 0.06 -0.12 -0.04 2.12 2.07 1hz8A1 VAL 15 HG13 0.06 0.04 -0.20 -0.04 0.97 0.82 1hz8A1 VAL 15 HG23 0.03 0.00 -0.15 -0.04 0.95 0.79 1hz8A1 CYS 16 H 0.02 0.20 0.06 -0.55 8.50 8.23 1hz8A1 CYS 16 HA 0.03 0.29 0.55 -0.75 4.58 4.71 1hz8A1 CYS 16 HB2 -0.04 -0.05 -0.06 -0.04 2.97 2.79 1hz8A1 CYS 16 HB3 -0.01 0.05 -0.03 -0.04 2.97 2.93 1hz8A1 ASN 17 H 0.06 0.70 0.17 -0.55 8.53 8.92 1hz8A1 ASN 17 HA 0.04 0.15 0.69 -0.75 4.76 4.88 1hz8A1 ASN 17 HB2 0.04 0.04 -0.03 -0.04 2.88 2.89 1hz8A1 ASN 17 HB3 0.05 -0.06 0.14 -0.04 2.79 2.88 1hz8A1 ASN 17 HD21 0.03 0.01 -0.08 -0.04 7.03 6.95 1hz8A1 ASN 17 HD22 0.03 0.03 -0.03 -0.04 7.74 7.73 1hz8A1 ASP 18 H 0.05 0.48 -0.06 -0.55 8.40 8.31 1hz8A1 ASP 18 HA 0.23 -0.07 0.32 -0.75 4.63 4.34 1hz8A1 ASP 18 HB2 -0.02 -0.02 0.11 -0.04 2.71 2.75 1hz8A1 ASP 18 HB3 0.04 -0.02 0.18 -0.04 2.70 2.86 1hz8A1 LEU 19 H 0.31 -0.03 0.34 -0.55 8.37 8.45 1hz8A1 LEU 19 HA 0.05 0.11 0.39 -0.75 4.35 4.15 1hz8A1 LEU 19 HB2 0.02 0.10 -0.04 -0.04 1.64 1.68 1hz8A1 LEU 19 HB3 -0.16 -0.16 -0.54 -0.04 1.64 0.74 1hz8A1 LEU 19 HG -0.06 -0.29 -0.04 -0.04 1.64 1.21 1hz8A1 LEU 19 HD13 0.00 0.02 -0.01 -0.04 0.93 0.91 1hz8A1 LEU 19 HD23 -0.07 0.03 -0.25 -0.04 0.89 0.56 1hz8A1 LYS 20 H -0.01 0.13 0.08 -0.55 8.42 8.06 1hz8A1 LYS 20 HA 0.05 0.14 0.51 -0.75 4.32 4.27 1hz8A1 LYS 20 HB2 -0.00 0.02 0.06 -0.04 1.87 1.91 1hz8A1 LYS 20 HB3 0.01 0.02 0.11 -0.04 1.79 1.89 1hz8A1 LYS 20 HG2 -0.03 -0.04 0.13 -0.04 1.46 1.48 1hz8A1 LYS 20 HG3 -0.05 0.06 0.01 -0.04 1.46 1.44 1hz8A1 LYS 20 HD2 -0.02 0.03 0.02 -0.04 1.69 1.68 1hz8A1 LYS 20 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1hz8A1 LYS 20 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 1hz8A1 LYS 20 HE3 -0.01 -0.00 0.04 -0.04 2.99 2.98 1hz8A1 ILE 21 H -0.12 0.12 -0.12 -0.55 8.25 7.58 1hz8A1 ILE 21 HA -0.32 0.08 0.60 -0.75 4.18 3.79 1hz8A1 ILE 21 HB -0.08 -0.02 0.09 -0.04 1.89 1.84 1hz8A1 ILE 21 HG12 -0.05 0.10 -0.02 -0.04 1.49 1.47 1hz8A1 ILE 21 HG13 -0.04 -0.10 -0.61 -0.04 1.21 0.41 1hz8A1 ILE 21 HG23 -0.09 0.01 -0.09 -0.04 0.93 0.72 1hz8A1 ILE 21 HD13 -0.03 -0.00 -0.04 -0.04 0.88 0.77 1hz8A1 GLY 22 H -0.78 0.10 0.03 -0.55 8.43 7.24 1hz8A1 GLY 22 HA2 -0.22 0.06 0.31 -0.51 4.01 3.65 1hz8A1 GLY 22 HA3 -0.16 0.19 0.80 -0.51 4.01 4.33 1hz8A1 TYR 23 H -1.15 -0.06 0.06 -0.55 8.29 6.59 1hz8A1 TYR 23 HA 0.01 -0.21 0.41 -0.75 4.56 4.01 1hz8A1 TYR 23 HB2 0.00 0.07 -0.10 -0.04 3.06 3.00 1hz8A1 TYR 23 HB3 0.01 -0.03 -0.07 -0.04 2.98 2.85 1hz8A1 TYR 23 HD2 0.00 -0.04 0.05 -0.04 7.15 7.13 1hz8A1 TYR 23 HE2 0.00 0.10 0.01 -0.04 6.85 6.92 1hz8A1 GLU 24 H 0.13 0.39 0.16 -0.55 8.60 8.74 1hz8A1 GLU 24 HA 0.06 0.24 0.90 -0.75 4.29 4.74 1hz8A1 GLU 24 HB2 0.06 -0.03 0.15 -0.04 2.09 2.22 1hz8A1 GLU 24 HB3 0.05 -0.03 0.07 -0.04 1.99 2.03 1hz8A1 GLU 24 HG2 0.03 0.15 -0.09 -0.04 2.34 2.39 1hz8A1 GLU 24 HG3 0.04 -0.05 -0.06 -0.04 2.34 2.23 1hz8A1 CYS 25 H 0.06 0.22 0.09 -0.55 8.50 8.32 1hz8A1 CYS 25 HA 0.09 0.23 0.84 -0.75 4.58 4.99 1hz8A1 CYS 25 HB2 0.07 0.02 0.21 -0.04 2.97 3.24 1hz8A1 CYS 25 HB3 0.14 0.01 0.22 -0.04 2.97 3.29 1hz8A1 LEU 26 H 0.07 0.22 -0.07 -0.55 8.37 8.05 1hz8A1 LEU 26 HA 0.05 0.12 0.48 -0.75 4.35 4.24 1hz8A1 LEU 26 HB2 0.04 0.12 0.04 -0.04 1.64 1.80 1hz8A1 LEU 26 HB3 0.03 -0.07 0.17 -0.04 1.64 1.74 1hz8A1 LEU 26 HG 0.05 -0.04 -0.04 -0.04 1.64 1.57 1hz8A1 LEU 26 HD13 0.03 0.01 -0.00 -0.04 0.93 0.93 1hz8A1 LEU 26 HD23 0.04 0.01 -0.06 -0.04 0.89 0.83 1hz8A1 CYS 27 H 0.03 0.07 0.09 -0.55 8.50 8.14 1hz8A1 CYS 27 HA -0.05 0.08 0.44 -0.75 4.58 4.30 1hz8A1 CYS 27 HB2 0.02 0.05 -0.02 -0.04 2.97 2.98 1hz8A1 CYS 27 HB3 0.04 0.03 -0.21 -0.04 2.97 2.80 1hz8A1 PRO 28 HA 0.03 0.12 0.50 -0.51 4.44 4.58 1hz8A1 PRO 28 HB2 0.04 0.02 0.05 -0.04 2.28 2.35 1hz8A1 PRO 28 HB3 0.05 0.08 0.05 -0.04 2.02 2.16 1hz8A1 PRO 28 HG2 0.05 -0.01 0.10 -0.04 2.03 2.12 1hz8A1 PRO 28 HG3 -0.06 0.10 0.09 -0.04 2.03 2.12 1hz8A1 PRO 28 HD2 0.06 0.03 0.07 -0.04 3.68 3.79 1hz8A1 PRO 28 HD3 -0.12 0.15 0.18 -0.04 3.65 3.82 1hz8A1 ASP 29 H 0.04 0.02 0.03 -0.55 8.40 7.95 1hz8A1 ASP 29 HA -0.03 0.22 0.59 -0.75 4.63 4.66 1hz8A1 ASP 29 HB2 -0.10 -0.07 0.19 -0.04 2.71 2.68 1hz8A1 ASP 29 HB3 -0.00 0.07 0.06 -0.04 2.70 2.78 1hz8A1 GLY 30 H -0.21 0.09 0.10 -0.55 8.43 7.87 1hz8A1 GLY 30 HA2 -0.12 0.11 0.34 -0.51 4.01 3.84 1hz8A1 GLY 30 HA3 -0.27 -0.01 0.29 -0.51 4.01 3.51 1hz8A1 PHE 31 H -0.54 -0.05 -0.30 -0.55 8.34 6.89 1hz8A1 PHE 31 HA -0.01 -0.04 0.16 -0.75 4.62 3.98 1hz8A1 PHE 31 HB2 -0.04 0.03 -0.24 -0.04 3.15 2.87 1hz8A1 PHE 31 HB3 -0.02 -0.06 -0.31 -0.04 3.06 2.63 1hz8A1 PHE 31 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.19 1hz8A1 PHE 31 HE2 0.02 0.02 0.00 -0.04 7.38 7.38 1hz8A1 PHE 31 HZ 0.02 0.14 -0.34 -0.04 7.32 7.10 1hz8A1 GLN 32 H 0.19 0.33 -0.04 -0.55 8.47 8.40 1hz8A1 GLN 32 HA 0.05 0.19 0.77 -0.75 4.36 4.62 1hz8A1 GLN 32 HB2 0.05 0.10 0.21 -0.04 2.15 2.47 1hz8A1 GLN 32 HB3 0.03 0.01 0.00 -0.04 2.02 2.02 1hz8A1 GLN 32 HG2 0.03 0.11 -0.05 -0.04 2.40 2.45 1hz8A1 GLN 32 HG3 0.06 -0.07 -0.07 -0.04 2.39 2.27 1hz8A1 GLN 32 HE21 0.01 0.05 -0.01 -0.04 6.97 6.98 1hz8A1 GLN 32 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1hz8A1 LEU 33 H 0.03 0.22 0.04 -0.55 8.37 8.11 1hz8A1 LEU 33 HA 0.01 0.09 0.34 -0.75 4.35 4.04 1hz8A1 LEU 33 HB2 0.02 -0.10 0.01 -0.04 1.64 1.53 1hz8A1 LEU 33 HB3 0.02 0.01 0.14 -0.04 1.64 1.77 1hz8A1 LEU 33 HG 0.02 0.00 -0.44 -0.04 1.64 1.18 1hz8A1 LEU 33 HD13 0.03 -0.02 -0.42 -0.04 0.93 0.48 1hz8A1 LEU 33 HD23 0.04 -0.02 0.03 -0.04 0.89 0.90 1hz8A1 VAL 34 H 0.01 0.46 -0.21 -0.55 8.24 7.96 1hz8A1 VAL 34 HA 0.01 0.12 0.51 -0.75 4.13 4.01 1hz8A1 VAL 34 HB 0.00 0.00 0.08 -0.04 2.12 2.16 1hz8A1 VAL 34 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 1hz8A1 VAL 34 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.82 1hz8A1 ALA 35 H -0.00 0.21 0.03 -0.55 8.40 8.09 1hz8A1 ALA 35 HA 0.00 0.12 0.50 -0.75 4.34 4.20 1hz8A1 ALA 35 HB3 -0.01 0.05 0.16 -0.04 1.41 1.58 1hz8A1 GLN 36 H 0.01 0.60 -0.42 -0.55 8.47 8.11 1hz8A1 GLN 36 HA 0.01 0.08 0.31 -0.75 4.36 4.01 1hz8A1 GLN 36 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 1hz8A1 GLN 36 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 1hz8A1 GLN 36 HG2 0.01 0.04 0.02 -0.04 2.40 2.43 1hz8A1 GLN 36 HG3 0.01 -0.06 -0.21 -0.04 2.39 2.09 1hz8A1 GLN 36 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 1hz8A1 GLN 36 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 1hz8A1 ARG 37 H 0.02 0.32 0.39 -0.55 8.46 8.64 1hz8A1 ARG 37 HA 0.06 0.24 0.76 -0.75 4.34 4.65 1hz8A1 ARG 37 HB2 0.04 -0.01 0.04 -0.04 1.90 1.93 1hz8A1 ARG 37 HB3 0.08 -0.02 0.10 -0.04 1.80 1.91 1hz8A1 ARG 37 HG2 0.03 -0.01 -0.02 -0.04 1.67 1.63 1hz8A1 ARG 37 HG3 0.04 0.05 -0.03 -0.04 1.67 1.69 1hz8A1 ARG 37 HD2 0.02 -0.10 -0.54 -0.04 3.22 2.56 1hz8A1 ARG 37 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 1hz8A1 ARG 38 H 0.02 0.35 0.01 -0.55 8.46 8.29 1hz8A1 ARG 38 HA 0.02 0.09 0.66 -0.75 4.34 4.37 1hz8A1 ARG 38 HB2 0.01 0.00 0.10 -0.04 1.90 1.97 1hz8A1 ARG 38 HB3 -0.00 0.05 0.22 -0.04 1.80 2.03 1hz8A1 ARG 38 HG2 -0.04 -0.01 -0.29 -0.04 1.67 1.28 1hz8A1 ARG 38 HG3 -0.02 0.02 -0.00 -0.04 1.67 1.63 1hz8A1 ARG 38 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.13 1hz8A1 ARG 38 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1hz8A1 CYS 39 H -0.09 0.20 0.11 -0.55 8.50 8.17 1hz8A1 CYS 39 HA -0.02 0.17 0.71 -0.75 4.58 4.69 1hz8A1 CYS 39 HB2 -0.06 0.09 -0.22 -0.04 2.97 2.73 1hz8A1 CYS 39 HB3 -0.11 -0.02 -0.00 -0.04 2.97 2.79 1hz8A1 GLU 40 H 0.00 0.76 0.37 -0.55 8.60 9.19 1hz8A1 GLU 40 HA -0.46 0.01 0.54 -0.75 4.29 3.62 1hz8A1 GLU 40 HB2 -0.16 0.11 -0.20 -0.04 2.09 1.80 1hz8A1 GLU 40 HB3 -0.07 0.03 -0.09 -0.04 1.99 1.82 1hz8A1 GLU 40 HG2 -0.08 0.29 -0.05 -0.04 2.34 2.45 1hz8A1 GLU 40 HG3 -0.31 -0.17 -0.02 -0.04 2.34 1.80 1hz8A1 ASP 41 H -0.06 0.04 0.20 -0.55 8.40 8.03 1hz8A1 ASP 41 HA 0.22 0.07 0.65 -0.75 4.63 4.81 1hz8A1 ASP 41 HB2 0.57 -0.02 0.15 -0.04 2.71 3.38 1hz8A1 ASP 41 HB3 0.26 -0.06 0.24 -0.04 2.70 3.10 1hz8A1 ILE 42 H 0.05 0.10 0.18 -0.55 8.25 8.03 1hz8A1 ILE 42 HA 0.00 0.09 0.40 -0.75 4.18 3.92 1hz8A1 ILE 42 HB 0.00 0.04 0.11 -0.04 1.89 2.00 1hz8A1 ILE 42 HG12 -0.03 0.06 -0.20 -0.04 1.49 1.28 1hz8A1 ILE 42 HG13 -0.01 -0.02 0.06 -0.04 1.21 1.20 1hz8A1 ILE 42 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1hz8A1 ILE 42 HD13 -0.02 0.02 -0.04 -0.04 0.88 0.80 1hz8A1 ASP 43 H -0.02 0.16 0.12 -0.55 8.40 8.11 1hz8A1 ASP 43 HA -0.06 0.05 0.67 -0.75 4.63 4.53 1hz8A1 ASP 43 HB2 -0.02 0.08 0.12 -0.04 2.71 2.85 1hz8A1 ASP 43 HB3 -0.03 0.06 0.21 -0.04 2.70 2.89 1hz8A1 GLU 44 H -0.20 0.24 0.21 -0.55 8.60 8.31 1hz8A1 GLU 44 HA -0.11 0.17 0.51 -0.75 4.29 4.10 1hz8A1 GLU 44 HB2 -0.25 0.05 0.05 -0.04 2.09 1.89 1hz8A1 GLU 44 HB3 -0.26 0.03 0.01 -0.04 1.99 1.73 1hz8A1 GLU 44 HG2 -0.78 -0.02 -0.16 -0.04 2.34 1.34 1hz8A1 GLU 44 HG3 -1.45 0.07 -0.03 -0.04 2.34 0.89 1hz8A1 CYS 45 H -0.09 -0.07 -0.17 -0.55 8.50 7.61 1hz8A1 CYS 45 HA -0.01 0.13 0.41 -0.75 4.58 4.35 1hz8A1 CYS 45 HB2 -0.01 -0.16 0.07 -0.04 2.97 2.83 1hz8A1 CYS 45 HB3 0.01 0.13 -0.17 -0.04 2.97 2.89 1hz8A1 GLN 46 H -0.02 -0.06 -0.07 -0.55 8.47 7.77 1hz8A1 GLN 46 HA -0.02 0.05 0.27 -0.75 4.36 3.91 1hz8A1 GLN 46 HB2 -0.02 -0.00 0.01 -0.04 2.15 2.10 1hz8A1 GLN 46 HB3 -0.02 0.05 -0.02 -0.04 2.02 2.00 1hz8A1 GLN 46 HG2 -0.01 -0.15 0.06 -0.04 2.40 2.26 1hz8A1 GLN 46 HG3 -0.01 0.02 0.03 -0.04 2.39 2.39 1hz8A1 GLN 46 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1hz8A1 GLN 46 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 1hz8A1 ASP 47 H -0.03 -0.04 -0.66 -0.55 8.40 7.12 1hz8A1 ASP 47 HA -0.02 0.10 0.47 -0.75 4.63 4.43 1hz8A1 ASP 47 HB2 -0.03 -0.04 0.01 -0.04 2.71 2.62 1hz8A1 ASP 47 HB3 -0.04 -0.03 -0.00 -0.04 2.70 2.58 1hz8A1 PRO 48 HA 0.00 0.14 0.42 -0.51 4.44 4.50 1hz8A1 PRO 48 HB2 0.01 0.01 0.13 -0.04 2.28 2.39 1hz8A1 PRO 48 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1hz8A1 PRO 48 HG2 -0.00 0.00 0.13 -0.04 2.03 2.13 1hz8A1 PRO 48 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 1hz8A1 PRO 48 HD2 -0.01 0.02 0.15 -0.04 3.68 3.80 1hz8A1 PRO 48 HD3 -0.01 0.19 0.23 -0.04 3.65 4.02 1hz8A1 ASP 49 H -0.01 0.33 0.34 -0.55 8.40 8.51 1hz8A1 ASP 49 HA 0.00 0.12 0.68 -0.75 4.63 4.67 1hz8A1 ASP 49 HB2 -0.02 -0.01 -0.25 -0.04 2.71 2.39 1hz8A1 ASP 49 HB3 -0.04 0.07 0.00 -0.04 2.70 2.69 1hz8A1 THR 50 H -0.01 0.24 0.22 -0.55 8.28 8.19 1hz8A1 THR 50 HA 0.06 0.06 0.49 -0.75 4.39 4.25 1hz8A1 THR 50 HB 0.14 -0.04 0.06 -0.04 4.32 4.44 1hz8A1 THR 50 HG23 -0.07 0.01 -0.12 -0.04 1.22 1.00 1hz8A1 CYS 51 H 0.06 0.10 0.11 -0.55 8.50 8.22 1hz8A1 CYS 51 HA 0.06 0.23 0.78 -0.75 4.58 4.90 1hz8A1 CYS 51 HB2 0.06 0.11 0.08 -0.04 2.97 3.18 1hz8A1 CYS 51 HB3 0.07 -0.06 0.18 -0.04 2.97 3.12 1hz8A1 SER 52 H 0.09 0.20 0.15 -0.55 8.46 8.36 1hz8A1 SER 52 HA 0.09 0.16 0.53 -0.75 4.49 4.51 1hz8A1 SER 52 HB2 0.08 0.03 0.10 -0.04 3.95 4.12 1hz8A1 SER 52 HB3 0.17 0.07 0.14 -0.04 3.93 4.27 1hz8A1 GLN 53 H 0.07 0.00 -0.49 -0.55 8.47 7.51 1hz8A1 GLN 53 HA -0.18 0.17 0.70 -0.75 4.36 4.29 1hz8A1 GLN 53 HB2 -0.19 -0.09 0.13 -0.04 2.15 1.97 1hz8A1 GLN 53 HB3 -0.73 -0.05 0.03 -0.04 2.02 1.23 1hz8A1 GLN 53 HG2 0.28 -0.21 -0.26 -0.04 2.40 2.17 1hz8A1 GLN 53 HG3 0.31 0.05 -0.30 -0.04 2.39 2.41 1hz8A1 GLN 53 HE21 0.07 -0.05 0.09 -0.04 6.97 7.04 1hz8A1 GLN 53 HE22 0.12 0.32 0.18 -0.04 7.69 8.26 1hz8A1 LEU 54 H -0.21 -0.04 -0.01 -0.55 8.37 7.56 1hz8A1 LEU 54 HA -0.06 0.08 0.31 -0.75 4.35 3.93 1hz8A1 LEU 54 HB2 -0.13 -0.02 0.03 -0.04 1.64 1.49 1hz8A1 LEU 54 HB3 -0.10 -0.02 -0.36 -0.04 1.64 1.12 1hz8A1 LEU 54 HG -0.04 0.01 0.06 -0.04 1.64 1.63 1hz8A1 LEU 54 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.85 1hz8A1 LEU 54 HD23 -0.02 0.01 -0.42 -0.04 0.89 0.42 1hz8A1 CYS 55 H -0.02 0.21 0.19 -0.55 8.50 8.33 1hz8A1 CYS 55 HA 0.03 0.13 0.66 -0.75 4.58 4.64 1hz8A1 CYS 55 HB2 0.04 0.17 -0.18 -0.04 2.97 2.96 1hz8A1 CYS 55 HB3 0.02 -0.05 -0.11 -0.04 2.97 2.79 1hz8A1 VAL 56 H 0.07 0.64 0.23 -0.55 8.24 8.63 1hz8A1 VAL 56 HA 0.02 0.05 0.77 -0.75 4.13 4.23 1hz8A1 VAL 56 HB 0.01 0.06 -0.14 -0.04 2.12 2.01 1hz8A1 VAL 56 HG13 0.02 0.02 0.04 -0.04 0.97 1.00 1hz8A1 VAL 56 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 1hz8A1 ASN 57 H 0.03 0.15 0.12 -0.55 8.53 8.28 1hz8A1 ASN 57 HA 0.12 0.04 0.65 -0.75 4.76 4.82 1hz8A1 ASN 57 HB2 0.01 -0.16 0.13 -0.04 2.88 2.81 1hz8A1 ASN 57 HB3 0.01 0.08 0.10 -0.04 2.79 2.93 1hz8A1 ASN 57 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.94 1hz8A1 ASN 57 HD22 -0.02 0.15 -0.09 -0.04 7.74 7.74 1hz8A1 LEU 58 H 0.07 0.20 0.20 -0.55 8.37 8.29 1hz8A1 LEU 58 HA -0.03 0.12 0.31 -0.75 4.35 3.99 1hz8A1 LEU 58 HB2 -0.04 -0.08 0.19 -0.04 1.64 1.66 1hz8A1 LEU 58 HB3 -0.01 0.28 0.10 -0.04 1.64 1.98 1hz8A1 LEU 58 HG 0.02 -0.21 -0.40 -0.04 1.64 1.01 1hz8A1 LEU 58 HD13 -0.01 0.05 -0.08 -0.04 0.93 0.85 1hz8A1 LEU 58 HD23 0.05 0.04 -0.64 -0.04 0.89 0.30 1hz8A1 GLU 59 H -0.11 0.26 0.12 -0.55 8.60 8.33 1hz8A1 GLU 59 HA -0.38 -0.07 0.79 -0.75 4.29 3.88 1hz8A1 GLU 59 HB2 -0.43 0.08 0.21 -0.04 2.09 1.90 1hz8A1 GLU 59 HB3 -0.29 0.06 0.28 -0.04 1.99 2.00 1hz8A1 GLU 59 HG2 -1.08 0.02 0.01 -0.04 2.34 1.25 1hz8A1 GLU 59 HG3 -2.82 -0.12 0.08 -0.04 2.34 -0.56 1hz8A1 GLY 60 H 0.22 0.31 0.33 -0.55 8.43 8.74 1hz8A1 GLY 60 HA2 0.39 0.06 0.41 -0.51 4.01 4.35 1hz8A1 GLY 60 HA3 0.44 0.10 0.39 -0.51 4.01 4.44 1hz8A1 GLY 61 H 0.09 0.04 -1.56 -0.55 8.43 6.45 1hz8A1 GLY 61 HA2 -0.02 0.18 0.48 -0.51 4.01 4.14 1hz8A1 GLY 61 HA3 0.01 0.01 0.21 -0.51 4.01 3.73 1hz8A1 TYR 62 H 0.26 -0.08 -0.68 -0.55 8.29 7.24 1hz8A1 TYR 62 HA 0.00 0.28 0.48 -0.75 4.56 4.56 1hz8A1 TYR 62 HB2 0.01 -0.02 -0.05 -0.04 3.06 2.96 1hz8A1 TYR 62 HB3 0.02 -0.19 0.12 -0.04 2.98 2.88 1hz8A1 TYR 62 HD2 0.03 -0.07 -0.23 -0.04 7.15 6.84 1hz8A1 TYR 62 HE2 0.03 0.02 -0.04 -0.04 6.85 6.81 1hz8A1 LYS 63 H 0.07 0.42 0.35 -0.55 8.42 8.71 1hz8A1 LYS 63 HA -0.12 0.17 0.84 -0.75 4.32 4.46 1hz8A1 LYS 63 HB2 -0.01 -0.06 0.05 -0.04 1.87 1.82 1hz8A1 LYS 63 HB3 -0.03 0.06 0.11 -0.04 1.79 1.90 1hz8A1 LYS 63 HG2 -0.07 0.25 -0.23 -0.04 1.46 1.37 1hz8A1 LYS 63 HG3 -0.04 -0.05 -0.02 -0.04 1.46 1.30 1hz8A1 LYS 63 HD2 -0.20 0.20 0.01 -0.04 1.69 1.66 1hz8A1 LYS 63 HD3 -0.10 -0.03 -0.06 -0.04 1.68 1.45 1hz8A1 LYS 63 HE2 -0.06 -0.05 0.11 -0.04 2.99 2.96 1hz8A1 LYS 63 HE3 -0.08 -0.01 0.04 -0.04 2.99 2.90 1hz8A1 CYS 64 H -0.00 0.20 0.20 -0.55 8.50 8.35 1hz8A1 CYS 64 HA 0.04 0.16 0.93 -0.75 4.58 4.96 1hz8A1 CYS 64 HB2 0.03 0.02 0.08 -0.04 2.97 3.07 1hz8A1 CYS 64 HB3 0.04 0.06 0.13 -0.04 2.97 3.17 1hz8A1 GLN 65 H 0.02 0.54 0.16 -0.55 8.47 8.64 1hz8A1 GLN 65 HA 0.02 0.12 0.44 -0.75 4.36 4.18 1hz8A1 GLN 65 HB2 -0.01 0.02 -0.18 -0.04 2.15 1.95 1hz8A1 GLN 65 HB3 0.00 -0.08 0.12 -0.04 2.02 2.02 1hz8A1 GLN 65 HG2 0.00 0.12 -0.07 -0.04 2.40 2.41 1hz8A1 GLN 65 HG3 0.00 -0.09 -0.76 -0.04 2.39 1.51 1hz8A1 GLN 65 HE21 -0.00 -0.03 -0.25 -0.04 6.97 6.64 1hz8A1 GLN 65 HE22 -0.00 0.00 -0.11 -0.04 7.69 7.54 1hz8A1 CYS 66 H 0.02 0.18 0.07 -0.55 8.50 8.21 1hz8A1 CYS 66 HA 0.06 0.10 0.64 -0.75 4.58 4.62 1hz8A1 CYS 66 HB2 0.05 0.08 -0.11 -0.04 2.97 2.95 1hz8A1 CYS 66 HB3 0.16 -0.07 -0.35 -0.04 2.97 2.67 1hz8A1 GLU 67 H -0.28 0.18 -0.01 -0.55 8.60 7.94 1hz8A1 GLU 67 HA -0.22 0.17 0.57 -0.75 4.29 4.06 1hz8A1 GLU 67 HB2 -0.65 -0.23 0.19 -0.04 2.09 1.35 1hz8A1 GLU 67 HB3 -2.00 0.02 0.19 -0.04 1.99 0.15 1hz8A1 GLU 67 HG2 -0.34 -0.02 0.11 -0.04 2.34 2.06 1hz8A1 GLU 67 HG3 -0.27 0.04 0.06 -0.04 2.34 2.12 1hz8A1 GLU 68 H -0.06 0.53 -0.24 -0.55 8.60 8.28 1hz8A1 GLU 68 HA 0.01 0.09 0.33 -0.75 4.29 3.96 1hz8A1 GLU 68 HB2 -0.01 0.04 0.05 -0.04 2.09 2.13 1hz8A1 GLU 68 HB3 0.01 0.05 0.05 -0.04 1.99 2.07 1hz8A1 GLU 68 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.28 1hz8A1 GLU 68 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 1hz8A1 GLY 69 H 0.08 0.36 0.44 -0.55 8.43 8.76 1hz8A1 GLY 69 HA2 0.09 0.07 0.39 -0.51 4.01 4.05 1hz8A1 GLY 69 HA3 0.17 0.00 0.36 -0.51 4.01 4.03 1hz8A1 PHE 70 H 0.35 0.03 -0.99 -0.55 8.34 7.17 1hz8A1 PHE 70 HA 0.01 -0.02 0.51 -0.75 4.62 4.37 1hz8A1 PHE 70 HB2 0.01 -0.30 -0.20 -0.04 3.15 2.61 1hz8A1 PHE 70 HB3 0.01 0.08 -0.20 -0.04 3.06 2.90 1hz8A1 PHE 70 HD2 0.01 -0.01 -0.32 -0.04 7.28 6.91 1hz8A1 PHE 70 HE2 0.01 0.16 -0.07 -0.04 7.38 7.43 1hz8A1 PHE 70 HZ 0.01 0.12 0.06 -0.04 7.32 7.47 1hz8A1 GLN 71 H 0.06 0.66 0.25 -0.55 8.47 8.89 1hz8A1 GLN 71 HA 0.06 0.17 0.75 -0.75 4.36 4.58 1hz8A1 GLN 71 HB2 0.01 0.05 -0.03 -0.04 2.15 2.14 1hz8A1 GLN 71 HB3 0.02 0.03 -0.05 -0.04 2.02 1.98 1hz8A1 GLN 71 HG2 0.04 0.09 -0.31 -0.04 2.40 2.18 1hz8A1 GLN 71 HG3 0.02 0.00 -0.04 -0.04 2.39 2.33 1hz8A1 GLN 71 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 1hz8A1 GLN 71 HE22 0.02 -0.03 0.02 -0.04 7.69 7.67 1hz8A1 LEU 72 H 0.03 0.16 0.05 -0.55 8.37 8.07 1hz8A1 LEU 72 HA 0.04 0.07 0.39 -0.75 4.35 4.10 1hz8A1 LEU 72 HB2 0.02 -0.02 0.01 -0.04 1.64 1.61 1hz8A1 LEU 72 HB3 0.02 -0.00 0.13 -0.04 1.64 1.74 1hz8A1 LEU 72 HG 0.01 0.03 -0.43 -0.04 1.64 1.21 1hz8A1 LEU 72 HD13 0.02 -0.01 -0.22 -0.04 0.93 0.68 1hz8A1 LEU 72 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1hz8A1 ASP 73 H 0.03 0.35 0.10 -0.55 8.40 8.33 1hz8A1 ASP 73 HA 0.03 0.09 0.48 -0.75 4.63 4.47 1hz8A1 ASP 73 HB2 0.01 -0.02 0.08 -0.04 2.71 2.74 1hz8A1 ASP 73 HB3 0.03 0.09 0.17 -0.04 2.70 2.95 1hz8A1 PRO 74 HA -0.02 0.06 0.48 -0.51 4.44 4.45 1hz8A1 PRO 74 HB2 -0.08 0.02 0.06 -0.04 2.28 2.24 1hz8A1 PRO 74 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 1hz8A1 PRO 74 HG2 0.24 0.04 0.01 -0.04 2.03 2.28 1hz8A1 PRO 74 HG3 0.09 0.06 0.08 -0.04 2.03 2.21 1hz8A1 PRO 74 HD2 0.06 0.09 0.21 -0.04 3.68 4.01 1hz8A1 PRO 74 HD3 0.04 0.26 0.26 -0.04 3.65 4.17 1hz8A1 HIS 75 H -0.23 0.17 0.14 -0.55 8.41 7.94 1hz8A1 HIS 75 HA 0.00 0.03 0.32 -0.75 4.63 4.24 1hz8A1 HIS 75 HB2 0.00 0.23 0.01 -0.04 3.26 3.46 1hz8A1 HIS 75 HB3 0.00 0.01 0.15 -0.04 3.20 3.31 1hz8A1 HIS 75 HD2 0.00 0.02 0.02 -0.04 6.97 6.96 1hz8A1 HIS 75 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.69 1hz8A1 THR 76 H 0.04 -0.17 -0.94 -0.55 8.28 6.66 1hz8A1 THR 76 HA 0.04 0.17 0.70 -0.75 4.39 4.54 1hz8A1 THR 76 HB 0.03 -0.03 -0.01 -0.04 4.32 4.28 1hz8A1 THR 76 HG23 0.05 0.04 -0.19 -0.04 1.22 1.07 1hz8A1 LYS 77 H 0.02 0.13 0.09 -0.55 8.42 8.10 1hz8A1 LYS 77 HA 0.01 0.04 0.24 -0.75 4.32 3.85 1hz8A1 LYS 77 HB2 0.00 0.29 0.08 -0.04 1.87 2.20 1hz8A1 LYS 77 HB3 0.00 -0.03 0.14 -0.04 1.79 1.86 1hz8A1 LYS 77 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.35 1hz8A1 LYS 77 HG3 -0.01 -0.13 -0.37 -0.04 1.46 0.90 1hz8A1 LYS 77 HD2 -0.01 0.06 -0.12 -0.04 1.69 1.59 1hz8A1 LYS 77 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 1hz8A1 LYS 77 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 1hz8A1 LYS 77 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1hz8A1 ALA 78 H 0.03 0.02 -0.52 -0.55 8.40 7.39 1hz8A1 ALA 78 HA 0.04 0.08 0.65 -0.75 4.34 4.35 1hz8A1 ALA 78 HB3 0.04 0.02 -0.02 -0.04 1.41 1.41 1hz8A1 CYS 79 H 0.07 0.11 0.07 -0.55 8.50 8.21 1hz8A1 CYS 79 HA 0.08 0.26 0.72 -0.75 4.58 4.89 1hz8A1 CYS 79 HB2 0.12 0.11 -0.14 -0.04 2.97 3.02 1hz8A1 CYS 79 HB3 0.21 -0.12 -0.14 -0.04 2.97 2.87 1hz8A1 LYS 80 H 0.09 0.49 0.30 -0.55 8.42 8.74 1hz8A1 LYS 80 HA 0.04 0.07 0.49 -0.75 4.32 4.16 1hz8A1 LYS 80 HB2 -0.24 -0.05 0.12 -0.04 1.87 1.66 1hz8A1 LYS 80 HB3 -0.03 0.08 -0.10 -0.04 1.79 1.71 1hz8A1 LYS 80 HG2 -0.04 -0.04 -0.09 -0.04 1.46 1.26 1hz8A1 LYS 80 HG3 -0.14 0.17 -0.37 -0.04 1.46 1.07 1hz8A1 LYS 80 HD2 -0.08 0.01 -0.05 -0.04 1.69 1.52 1hz8A1 LYS 80 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 1hz8A1 LYS 80 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1hz8A1 LYS 80 HE3 -0.02 -0.06 -0.05 -0.04 2.99 2.82 1hz8A1 ALA 81 H -1.42 0.16 0.10 -0.55 8.40 6.70 1hz8A1 ALA 81 HA -0.84 -0.05 0.22 -0.75 4.34 2.91 1hz8A1 ALA 81 HB3 -0.48 0.03 0.07 -0.04 1.41 0.99 1hz8A1 VAL 82 H -0.07 0.44 0.20 -0.55 8.24 8.27 1hz8A1 VAL 82 HA -0.05 0.03 0.20 -0.75 4.13 3.55 1hz8A1 VAL 82 HB 0.02 0.13 0.09 -0.04 2.12 2.32 1hz8A1 VAL 82 HG13 0.00 -0.02 0.08 -0.04 0.97 1.00 1hz8A1 VAL 82 HG23 -0.00 -0.02 0.03 -0.04 0.95 0.91