============================================================================= 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 -6.851 -0.292 7.764 -99.200 -91.000 TYR 23 0.840 -22.017 -4.271 5.869 -99.200 -91.000 PHE 31 1.000 1.812 0.045 4.333 -99.200 -91.000 TYR 62 0.840 13.509 -0.244 0.518 -99.200 -91.000 PHE 70 1.000 29.444 -2.841 8.564 -99.200 -91.000 HIS 75 0.900 31.962 0.595 -9.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hz8A11 GLY 1 H 0.04 0.00 0.04 -0.55 8.43 7.96 1hz8A11 GLY 1 HA2 0.19 -0.09 0.27 -0.51 4.01 3.87 1hz8A11 GLY 1 HA3 0.14 0.04 0.17 -0.51 4.01 3.85 1hz8A11 THR 2 H 0.20 0.10 0.10 -0.55 8.28 8.12 1hz8A11 THR 2 HA -0.04 0.06 0.35 -0.75 4.39 4.00 1hz8A11 THR 2 HB -0.32 -0.03 0.03 -0.04 4.32 3.95 1hz8A11 THR 2 HG23 -0.07 0.01 -0.08 -0.04 1.22 1.04 1hz8A11 ASN 3 H -0.10 0.17 0.07 -0.55 8.53 8.12 1hz8A11 ASN 3 HA -0.15 0.23 0.81 -0.75 4.76 4.89 1hz8A11 ASN 3 HB2 -0.06 0.11 0.09 -0.04 2.88 2.98 1hz8A11 ASN 3 HB3 -0.06 0.01 0.23 -0.04 2.79 2.93 1hz8A11 ASN 3 HD21 -0.03 0.03 0.06 -0.04 7.03 7.05 1hz8A11 ASN 3 HD22 -0.03 0.04 0.05 -0.04 7.74 7.75 1hz8A11 GLU 4 H -0.36 0.36 -0.44 -0.55 8.60 7.62 1hz8A11 GLU 4 HA -0.10 0.08 0.30 -0.75 4.29 3.81 1hz8A11 GLU 4 HB2 -0.07 0.07 0.05 -0.04 2.09 2.10 1hz8A11 GLU 4 HB3 -0.32 -0.01 -0.01 -0.04 1.99 1.60 1hz8A11 GLU 4 HG2 -0.10 -0.03 -0.29 -0.04 2.34 1.88 1hz8A11 GLU 4 HG3 -0.15 0.02 -0.09 -0.04 2.34 2.08 1hz8A11 CYS 5 H -0.11 -0.02 -0.89 -0.55 8.50 6.94 1hz8A11 CYS 5 HA -0.04 0.00 0.32 -0.75 4.58 4.10 1hz8A11 CYS 5 HB2 -0.05 -0.01 0.00 -0.04 2.97 2.87 1hz8A11 CYS 5 HB3 -0.03 0.07 -0.02 -0.04 2.97 2.95 1hz8A11 LEU 6 H -0.05 0.19 -0.16 -0.55 8.37 7.80 1hz8A11 LEU 6 HA -0.03 0.01 0.34 -0.75 4.35 3.91 1hz8A11 LEU 6 HB2 -0.04 -0.04 0.09 -0.04 1.64 1.61 1hz8A11 LEU 6 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.57 1hz8A11 LEU 6 HG -0.05 0.03 0.19 -0.04 1.64 1.77 1hz8A11 LEU 6 HD13 -0.03 -0.02 0.06 -0.04 0.93 0.90 1hz8A11 LEU 6 HD23 -0.02 -0.00 0.03 -0.04 0.89 0.86 1hz8A11 ASP 7 H -0.03 0.01 -0.42 -0.55 8.40 7.40 1hz8A11 ASP 7 HA -0.02 0.12 0.56 -0.75 4.63 4.53 1hz8A11 ASP 7 HB2 -0.02 -0.04 -0.00 -0.04 2.71 2.61 1hz8A11 ASP 7 HB3 -0.02 0.09 -0.01 -0.04 2.70 2.71 1hz8A11 ASN 8 H -0.02 0.03 0.06 -0.55 8.53 8.05 1hz8A11 ASN 8 HA -0.03 0.06 0.39 -0.75 4.76 4.42 1hz8A11 ASN 8 HB2 -0.02 -0.13 0.07 -0.04 2.88 2.76 1hz8A11 ASN 8 HB3 -0.03 0.25 -0.26 -0.04 2.79 2.71 1hz8A11 ASN 8 HD21 -0.02 -0.06 0.02 -0.04 7.03 6.93 1hz8A11 ASN 8 HD22 -0.03 0.11 0.00 -0.04 7.74 7.78 1hz8A11 ASN 9 H -0.04 0.17 0.11 -0.55 8.53 8.22 1hz8A11 ASN 9 HA -0.02 0.12 0.22 -0.75 4.76 4.32 1hz8A11 ASN 9 HB2 -0.03 0.20 -0.06 -0.04 2.88 2.95 1hz8A11 ASN 9 HB3 -0.06 -0.34 -0.36 -0.04 2.79 1.98 1hz8A11 ASN 9 HD21 0.01 -0.11 -0.22 -0.04 7.03 6.67 1hz8A11 ASN 9 HD22 0.05 0.23 -1.23 -0.04 7.74 6.75 1hz8A11 GLY 10 H -0.02 0.51 0.06 -0.55 8.43 8.43 1hz8A11 GLY 10 HA2 0.03 -0.07 0.20 -0.51 4.01 3.66 1hz8A11 GLY 10 HA3 0.05 0.03 0.09 -0.51 4.01 3.68 1hz8A11 GLY 11 H -0.01 0.30 -1.45 -0.55 8.43 6.72 1hz8A11 GLY 11 HA2 -0.00 -0.03 0.19 -0.51 4.01 3.65 1hz8A11 GLY 11 HA3 0.01 0.12 0.53 -0.51 4.01 4.16 1hz8A11 CYS 12 H -0.04 0.49 -0.31 -0.55 8.50 8.09 1hz8A11 CYS 12 HA -0.11 0.18 0.63 -0.75 4.58 4.53 1hz8A11 CYS 12 HB2 -0.44 -0.04 0.14 -0.04 2.97 2.59 1hz8A11 CYS 12 HB3 -0.09 0.08 -0.03 -0.04 2.97 2.88 1hz8A11 SER 13 H -0.52 0.12 0.10 -0.55 8.46 7.62 1hz8A11 SER 13 HA -0.07 0.02 0.50 -0.75 4.49 4.18 1hz8A11 SER 13 HB2 -0.04 0.04 0.21 -0.04 3.95 4.11 1hz8A11 SER 13 HB3 -0.08 0.12 -0.11 -0.04 3.93 3.82 1hz8A11 HIS 14 H -0.10 0.05 0.02 -0.55 8.41 7.84 1hz8A11 HIS 14 HA -0.00 0.17 0.77 -0.75 4.63 4.81 1hz8A11 HIS 14 HB2 0.02 0.09 0.17 -0.04 3.26 3.49 1hz8A11 HIS 14 HB3 0.01 0.08 0.17 -0.04 3.20 3.42 1hz8A11 HIS 14 HD2 0.00 0.15 -0.16 -0.04 6.97 6.92 1hz8A11 HIS 14 HE1 0.04 -0.09 0.14 -0.04 7.75 7.80 1hz8A11 VAL 15 H 0.15 0.32 -0.04 -0.55 8.24 8.12 1hz8A11 VAL 15 HA 0.04 0.15 0.77 -0.75 4.13 4.33 1hz8A11 VAL 15 HB 0.03 0.03 -0.20 -0.04 2.12 1.94 1hz8A11 VAL 15 HG13 0.05 0.05 -0.34 -0.04 0.97 0.68 1hz8A11 VAL 15 HG23 0.02 0.01 -0.20 -0.04 0.95 0.73 1hz8A11 CYS 16 H 0.02 0.21 0.02 -0.55 8.50 8.19 1hz8A11 CYS 16 HA 0.03 0.34 0.48 -0.75 4.58 4.68 1hz8A11 CYS 16 HB2 -0.03 -0.06 -0.09 -0.04 2.97 2.74 1hz8A11 CYS 16 HB3 -0.01 0.01 -0.10 -0.04 2.97 2.83 1hz8A11 ASN 17 H 0.05 0.60 0.09 -0.55 8.53 8.73 1hz8A11 ASN 17 HA 0.04 0.15 0.66 -0.75 4.76 4.85 1hz8A11 ASN 17 HB2 0.04 0.04 -0.07 -0.04 2.88 2.85 1hz8A11 ASN 17 HB3 0.05 -0.07 0.08 -0.04 2.79 2.81 1hz8A11 ASN 17 HD21 0.03 0.01 -0.09 -0.04 7.03 6.94 1hz8A11 ASN 17 HD22 0.03 0.03 -0.06 -0.04 7.74 7.70 1hz8A11 ASP 18 H 0.04 0.41 -0.00 -0.55 8.40 8.31 1hz8A11 ASP 18 HA 0.24 -0.10 0.31 -0.75 4.63 4.32 1hz8A11 ASP 18 HB2 -0.01 -0.00 0.10 -0.04 2.71 2.75 1hz8A11 ASP 18 HB3 0.05 -0.00 0.17 -0.04 2.70 2.88 1hz8A11 LEU 19 H 0.30 -0.05 0.32 -0.55 8.37 8.40 1hz8A11 LEU 19 HA 0.05 0.12 0.40 -0.75 4.35 4.17 1hz8A11 LEU 19 HB2 0.02 0.09 -0.04 -0.04 1.64 1.68 1hz8A11 LEU 19 HB3 -0.17 -0.17 -0.54 -0.04 1.64 0.73 1hz8A11 LEU 19 HG -0.06 -0.30 -0.04 -0.04 1.64 1.19 1hz8A11 LEU 19 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 1hz8A11 LEU 19 HD23 -0.07 0.03 -0.26 -0.04 0.89 0.55 1hz8A11 LYS 20 H -0.02 0.14 0.08 -0.55 8.42 8.06 1hz8A11 LYS 20 HA 0.03 0.14 0.50 -0.75 4.32 4.24 1hz8A11 LYS 20 HB2 -0.01 0.03 0.05 -0.04 1.87 1.90 1hz8A11 LYS 20 HB3 0.00 0.03 0.11 -0.04 1.79 1.89 1hz8A11 LYS 20 HG2 -0.03 -0.05 0.14 -0.04 1.46 1.47 1hz8A11 LYS 20 HG3 -0.05 0.06 -0.00 -0.04 1.46 1.43 1hz8A11 LYS 20 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 1hz8A11 LYS 20 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1hz8A11 LYS 20 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 1hz8A11 LYS 20 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1hz8A11 ILE 21 H -0.13 0.13 -0.13 -0.55 8.25 7.57 1hz8A11 ILE 21 HA -0.30 0.07 0.61 -0.75 4.18 3.80 1hz8A11 ILE 21 HB -0.08 -0.01 0.09 -0.04 1.89 1.85 1hz8A11 ILE 21 HG12 -0.06 0.08 -0.01 -0.04 1.49 1.46 1hz8A11 ILE 21 HG13 -0.05 -0.09 -0.61 -0.04 1.21 0.41 1hz8A11 ILE 21 HG23 -0.09 0.01 -0.08 -0.04 0.93 0.73 1hz8A11 ILE 21 HD13 -0.03 0.00 -0.04 -0.04 0.88 0.77 1hz8A11 GLY 22 H -0.70 0.08 0.04 -0.55 8.43 7.30 1hz8A11 GLY 22 HA2 -0.20 0.04 0.32 -0.51 4.01 3.66 1hz8A11 GLY 22 HA3 -0.15 0.19 0.75 -0.51 4.01 4.29 1hz8A11 TYR 23 H -1.05 -0.07 0.06 -0.55 8.29 6.68 1hz8A11 TYR 23 HA 0.01 -0.23 0.40 -0.75 4.56 3.98 1hz8A11 TYR 23 HB2 0.00 0.08 -0.06 -0.04 3.06 3.04 1hz8A11 TYR 23 HB3 0.00 -0.01 -0.05 -0.04 2.98 2.89 1hz8A11 TYR 23 HD2 0.00 -0.02 0.04 -0.04 7.15 7.13 1hz8A11 TYR 23 HE2 0.00 0.13 -0.01 -0.04 6.85 6.93 1hz8A11 GLU 24 H 0.14 0.39 0.17 -0.55 8.60 8.74 1hz8A11 GLU 24 HA 0.06 0.25 0.87 -0.75 4.29 4.71 1hz8A11 GLU 24 HB2 0.06 0.00 0.16 -0.04 2.09 2.26 1hz8A11 GLU 24 HB3 0.05 -0.04 0.06 -0.04 1.99 2.02 1hz8A11 GLU 24 HG2 0.03 0.14 -0.08 -0.04 2.34 2.39 1hz8A11 GLU 24 HG3 0.04 -0.07 -0.06 -0.04 2.34 2.20 1hz8A11 CYS 25 H 0.05 0.22 0.06 -0.55 8.50 8.29 1hz8A11 CYS 25 HA 0.07 0.23 0.80 -0.75 4.58 4.93 1hz8A11 CYS 25 HB2 0.04 0.04 -0.06 -0.04 2.97 2.95 1hz8A11 CYS 25 HB3 0.06 -0.01 0.22 -0.04 2.97 3.20 1hz8A11 LEU 26 H 0.06 0.24 -0.00 -0.55 8.37 8.13 1hz8A11 LEU 26 HA 0.05 0.14 0.54 -0.75 4.35 4.32 1hz8A11 LEU 26 HB2 0.04 0.09 0.02 -0.04 1.64 1.74 1hz8A11 LEU 26 HB3 0.03 -0.04 0.17 -0.04 1.64 1.75 1hz8A11 LEU 26 HG 0.04 -0.07 -0.04 -0.04 1.64 1.54 1hz8A11 LEU 26 HD13 0.03 0.01 -0.01 -0.04 0.93 0.91 1hz8A11 LEU 26 HD23 0.03 0.01 -0.08 -0.04 0.89 0.82 1hz8A11 CYS 27 H 0.02 0.10 0.09 -0.55 8.50 8.16 1hz8A11 CYS 27 HA -0.06 0.07 0.50 -0.75 4.58 4.35 1hz8A11 CYS 27 HB2 0.01 -0.01 0.04 -0.04 2.97 2.97 1hz8A11 CYS 27 HB3 -0.00 0.20 -0.25 -0.04 2.97 2.88 1hz8A11 PRO 28 HA -0.01 0.12 0.52 -0.51 4.44 4.56 1hz8A11 PRO 28 HB2 -0.05 0.05 0.03 -0.04 2.28 2.28 1hz8A11 PRO 28 HB3 0.02 0.02 -0.03 -0.04 2.02 2.00 1hz8A11 PRO 28 HG2 -0.18 -0.04 0.14 -0.04 2.03 1.91 1hz8A11 PRO 28 HG3 -0.14 0.05 0.13 -0.04 2.03 2.04 1hz8A11 PRO 28 HD2 -0.17 0.08 0.09 -0.04 3.68 3.64 1hz8A11 PRO 28 HD3 -0.29 0.19 0.24 -0.04 3.65 3.75 1hz8A11 ASP 29 H -0.15 0.03 0.06 -0.55 8.40 7.79 1hz8A11 ASP 29 HA -0.09 0.18 0.50 -0.75 4.63 4.47 1hz8A11 ASP 29 HB2 -0.25 -0.07 0.18 -0.04 2.71 2.53 1hz8A11 ASP 29 HB3 -0.22 0.06 0.10 -0.04 2.70 2.60 1hz8A11 GLY 30 H -0.12 0.09 0.10 -0.55 8.43 7.95 1hz8A11 GLY 30 HA2 0.03 0.12 0.33 -0.51 4.01 3.98 1hz8A11 GLY 30 HA3 0.06 -0.02 0.28 -0.51 4.01 3.82 1hz8A11 PHE 31 H 0.04 -0.10 -0.39 -0.55 8.34 7.33 1hz8A11 PHE 31 HA -0.02 -0.04 0.17 -0.75 4.62 3.98 1hz8A11 PHE 31 HB2 -0.07 0.02 -0.28 -0.04 3.15 2.78 1hz8A11 PHE 31 HB3 -0.04 0.00 -0.44 -0.04 3.06 2.54 1hz8A11 PHE 31 HD2 -0.03 0.13 -0.07 -0.04 7.28 7.27 1hz8A11 PHE 31 HE2 0.00 0.03 -0.02 -0.04 7.38 7.35 1hz8A11 PHE 31 HZ 0.01 -0.07 0.03 -0.04 7.32 7.25 1hz8A11 GLN 32 H 0.04 0.34 0.04 -0.55 8.47 8.34 1hz8A11 GLN 32 HA 0.04 0.23 0.82 -0.75 4.36 4.69 1hz8A11 GLN 32 HB2 0.01 0.05 0.01 -0.04 2.15 2.18 1hz8A11 GLN 32 HB3 -0.02 0.01 0.12 -0.04 2.02 2.09 1hz8A11 GLN 32 HG2 0.00 0.01 -0.28 -0.04 2.40 2.08 1hz8A11 GLN 32 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 1hz8A11 GLN 32 HE21 -0.01 0.02 -0.14 -0.04 6.97 6.80 1hz8A11 GLN 32 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 1hz8A11 LEU 33 H 0.02 0.21 0.04 -0.55 8.37 8.09 1hz8A11 LEU 33 HA 0.03 0.07 0.41 -0.75 4.35 4.11 1hz8A11 LEU 33 HB2 0.03 -0.07 0.02 -0.04 1.64 1.57 1hz8A11 LEU 33 HB3 0.02 0.01 0.16 -0.04 1.64 1.79 1hz8A11 LEU 33 HG 0.03 0.03 -0.43 -0.04 1.64 1.23 1hz8A11 LEU 33 HD13 0.06 -0.03 -0.45 -0.04 0.93 0.47 1hz8A11 LEU 33 HD23 0.03 -0.03 0.06 -0.04 0.89 0.91 1hz8A11 VAL 34 H 0.00 0.40 0.01 -0.55 8.24 8.10 1hz8A11 VAL 34 HA -0.00 0.12 0.52 -0.75 4.13 4.01 1hz8A11 VAL 34 HB -0.02 -0.05 0.09 -0.04 2.12 2.10 1hz8A11 VAL 34 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.79 1hz8A11 VAL 34 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 1hz8A11 ALA 35 H 0.01 0.15 0.06 -0.55 8.40 8.07 1hz8A11 ALA 35 HA 0.01 0.12 0.48 -0.75 4.34 4.19 1hz8A11 ALA 35 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1hz8A11 GLN 36 H 0.01 0.60 -0.42 -0.55 8.47 8.12 1hz8A11 GLN 36 HA 0.02 0.07 0.32 -0.75 4.36 4.01 1hz8A11 GLN 36 HB2 0.02 0.03 0.16 -0.04 2.15 2.32 1hz8A11 GLN 36 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 1hz8A11 GLN 36 HG2 0.01 0.04 0.01 -0.04 2.40 2.42 1hz8A11 GLN 36 HG3 0.01 -0.06 -0.22 -0.04 2.39 2.08 1hz8A11 GLN 36 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1hz8A11 GLN 36 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1hz8A11 ARG 37 H 0.04 0.29 0.38 -0.55 8.46 8.61 1hz8A11 ARG 37 HA 0.06 0.23 0.76 -0.75 4.34 4.63 1hz8A11 ARG 37 HB2 0.04 -0.02 0.05 -0.04 1.90 1.92 1hz8A11 ARG 37 HB3 0.05 -0.02 0.05 -0.04 1.80 1.84 1hz8A11 ARG 37 HG2 0.03 0.01 -0.02 -0.04 1.67 1.64 1hz8A11 ARG 37 HG3 0.04 0.01 0.01 -0.04 1.67 1.69 1hz8A11 ARG 37 HD2 0.02 -0.05 -0.09 -0.04 3.22 3.06 1hz8A11 ARG 37 HD3 0.02 0.02 -0.07 -0.04 3.22 3.14 1hz8A11 ARG 38 H 0.07 0.33 0.04 -0.55 8.46 8.35 1hz8A11 ARG 38 HA 0.28 0.07 0.63 -0.75 4.34 4.56 1hz8A11 ARG 38 HB2 0.07 0.09 0.20 -0.04 1.90 2.22 1hz8A11 ARG 38 HB3 0.11 -0.01 -0.05 -0.04 1.80 1.81 1hz8A11 ARG 38 HG2 0.06 -0.00 0.03 -0.04 1.67 1.71 1hz8A11 ARG 38 HG3 0.09 0.00 0.01 -0.04 1.67 1.73 1hz8A11 ARG 38 HD2 0.04 0.08 0.12 -0.04 3.22 3.42 1hz8A11 ARG 38 HD3 0.03 0.02 -0.00 -0.04 3.22 3.23 1hz8A11 CYS 39 H 0.05 0.16 0.09 -0.55 8.50 8.26 1hz8A11 CYS 39 HA 0.02 0.08 0.73 -0.75 4.58 4.66 1hz8A11 CYS 39 HB2 -0.06 0.11 -0.24 -0.04 2.97 2.75 1hz8A11 CYS 39 HB3 -0.28 -0.06 0.05 -0.04 2.97 2.64 1hz8A11 GLU 40 H 0.02 0.47 0.40 -0.55 8.60 8.94 1hz8A11 GLU 40 HA 0.09 0.10 0.73 -0.75 4.29 4.45 1hz8A11 GLU 40 HB2 0.02 0.05 -0.23 -0.04 2.09 1.89 1hz8A11 GLU 40 HB3 -0.05 -0.04 -0.01 -0.04 1.99 1.85 1hz8A11 GLU 40 HG2 -0.23 0.28 0.08 -0.04 2.34 2.43 1hz8A11 GLU 40 HG3 -0.11 -0.05 0.12 -0.04 2.34 2.26 1hz8A11 ASP 41 H -0.99 0.15 0.18 -0.55 8.40 7.20 1hz8A11 ASP 41 HA -0.30 0.11 0.88 -0.75 4.63 4.57 1hz8A11 ASP 41 HB2 -1.26 -0.06 0.07 -0.04 2.71 1.42 1hz8A11 ASP 41 HB3 -1.07 -0.01 0.11 -0.04 2.70 1.70 1hz8A11 ILE 42 H -0.16 0.12 0.17 -0.55 8.25 7.83 1hz8A11 ILE 42 HA -0.11 0.12 0.49 -0.75 4.18 3.92 1hz8A11 ILE 42 HB -0.07 0.04 0.08 -0.04 1.89 1.89 1hz8A11 ILE 42 HG12 -0.08 0.06 -0.28 -0.04 1.49 1.16 1hz8A11 ILE 42 HG13 -0.06 -0.02 0.04 -0.04 1.21 1.13 1hz8A11 ILE 42 HG23 -0.08 -0.01 -0.05 -0.04 0.93 0.76 1hz8A11 ILE 42 HD13 -0.05 0.02 -0.06 -0.04 0.88 0.75 1hz8A11 ASP 43 H -0.08 0.19 0.13 -0.55 8.40 8.10 1hz8A11 ASP 43 HA -0.07 0.07 0.77 -0.75 4.63 4.65 1hz8A11 ASP 43 HB2 -0.05 0.09 0.12 -0.04 2.71 2.82 1hz8A11 ASP 43 HB3 -0.05 0.05 0.22 -0.04 2.70 2.88 1hz8A11 GLU 44 H -0.09 0.20 0.14 -0.55 8.60 8.30 1hz8A11 GLU 44 HA -0.13 0.19 0.47 -0.75 4.29 4.06 1hz8A11 GLU 44 HB2 -0.43 0.07 0.07 -0.04 2.09 1.77 1hz8A11 GLU 44 HB3 -0.23 0.03 0.01 -0.04 1.99 1.76 1hz8A11 GLU 44 HG2 -0.45 -0.04 -0.10 -0.04 2.34 1.71 1hz8A11 GLU 44 HG3 -0.91 0.11 -0.00 -0.04 2.34 1.50 1hz8A11 CYS 45 H -0.05 -0.10 -0.28 -0.55 8.50 7.53 1hz8A11 CYS 45 HA -0.02 0.14 0.47 -0.75 4.58 4.41 1hz8A11 CYS 45 HB2 0.01 -0.14 0.07 -0.04 2.97 2.87 1hz8A11 CYS 45 HB3 0.01 0.13 -0.17 -0.04 2.97 2.91 1hz8A11 GLN 46 H -0.02 -0.07 -0.06 -0.55 8.47 7.77 1hz8A11 GLN 46 HA -0.02 0.06 0.27 -0.75 4.36 3.91 1hz8A11 GLN 46 HB2 -0.03 0.00 0.03 -0.04 2.15 2.11 1hz8A11 GLN 46 HB3 -0.02 0.05 -0.02 -0.04 2.02 1.99 1hz8A11 GLN 46 HG2 -0.01 0.05 0.04 -0.04 2.40 2.44 1hz8A11 GLN 46 HG3 -0.02 -0.15 0.07 -0.04 2.39 2.25 1hz8A11 GLN 46 HE21 -0.01 0.03 0.01 -0.04 6.97 6.95 1hz8A11 GLN 46 HE22 -0.01 0.01 0.01 -0.04 7.69 7.65 1hz8A11 ASP 47 H -0.04 -0.02 -0.59 -0.55 8.40 7.20 1hz8A11 ASP 47 HA -0.02 0.09 0.48 -0.75 4.63 4.41 1hz8A11 ASP 47 HB2 -0.04 -0.08 -0.01 -0.04 2.71 2.54 1hz8A11 ASP 47 HB3 -0.06 -0.01 -0.07 -0.04 2.70 2.52 1hz8A11 PRO 48 HA -0.00 0.11 0.29 -0.51 4.44 4.33 1hz8A11 PRO 48 HB2 -0.00 -0.02 0.15 -0.04 2.28 2.36 1hz8A11 PRO 48 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 1hz8A11 PRO 48 HG2 -0.00 -0.03 0.10 -0.04 2.03 2.06 1hz8A11 PRO 48 HG3 -0.00 0.09 0.10 -0.04 2.03 2.17 1hz8A11 PRO 48 HD2 -0.02 0.02 0.16 -0.04 3.68 3.81 1hz8A11 PRO 48 HD3 -0.01 0.19 0.27 -0.04 3.65 4.05 1hz8A11 ASP 49 H -0.02 0.19 0.13 -0.55 8.40 8.16 1hz8A11 ASP 49 HA -0.03 0.11 0.75 -0.75 4.63 4.70 1hz8A11 ASP 49 HB2 -0.09 0.00 -0.16 -0.04 2.71 2.43 1hz8A11 ASP 49 HB3 -0.12 0.10 0.22 -0.04 2.70 2.86 1hz8A11 THR 50 H -0.03 0.18 0.12 -0.55 8.28 8.01 1hz8A11 THR 50 HA 0.06 0.16 0.60 -0.75 4.39 4.45 1hz8A11 THR 50 HB 0.13 -0.11 0.16 -0.04 4.32 4.45 1hz8A11 THR 50 HG23 0.16 0.01 -0.03 -0.04 1.22 1.32 1hz8A11 CYS 51 H 0.07 0.06 0.12 -0.55 8.50 8.20 1hz8A11 CYS 51 HA 0.06 -0.00 0.66 -0.75 4.58 4.54 1hz8A11 CYS 51 HB2 0.05 0.08 0.17 -0.04 2.97 3.23 1hz8A11 CYS 51 HB3 0.06 -0.19 0.10 -0.04 2.97 2.90 1hz8A11 SER 52 H 0.09 0.24 0.21 -0.55 8.46 8.45 1hz8A11 SER 52 HA 0.05 0.14 0.42 -0.75 4.49 4.35 1hz8A11 SER 52 HB2 0.10 -0.03 0.14 -0.04 3.95 4.13 1hz8A11 SER 52 HB3 0.07 0.05 0.12 -0.04 3.93 4.13 1hz8A11 GLN 53 H 0.05 -0.05 -0.59 -0.55 8.47 7.34 1hz8A11 GLN 53 HA -0.03 0.23 0.74 -0.75 4.36 4.55 1hz8A11 GLN 53 HB2 -0.12 -0.18 0.10 -0.04 2.15 1.91 1hz8A11 GLN 53 HB3 -0.22 0.01 0.03 -0.04 2.02 1.80 1hz8A11 GLN 53 HG2 0.17 -0.03 -0.45 -0.04 2.40 2.04 1hz8A11 GLN 53 HG3 -0.84 -0.09 -0.07 -0.04 2.39 1.35 1hz8A11 GLN 53 HE21 0.25 -0.08 -0.06 -0.04 6.97 7.04 1hz8A11 GLN 53 HE22 0.07 -0.01 0.03 -0.04 7.69 7.74 1hz8A11 LEU 54 H -0.05 -0.00 0.00 -0.55 8.37 7.77 1hz8A11 LEU 54 HA -0.02 0.14 0.60 -0.75 4.35 4.32 1hz8A11 LEU 54 HB2 -0.07 -0.03 -0.10 -0.04 1.64 1.40 1hz8A11 LEU 54 HB3 -0.04 -0.04 -0.35 -0.04 1.64 1.17 1hz8A11 LEU 54 HG -0.01 0.03 0.04 -0.04 1.64 1.65 1hz8A11 LEU 54 HD13 -0.03 0.04 -0.03 -0.04 0.93 0.87 1hz8A11 LEU 54 HD23 0.00 0.01 -0.45 -0.04 0.89 0.40 1hz8A11 CYS 55 H 0.00 0.25 0.19 -0.55 8.50 8.40 1hz8A11 CYS 55 HA 0.04 0.10 0.59 -0.75 4.58 4.55 1hz8A11 CYS 55 HB2 0.05 0.11 -0.17 -0.04 2.97 2.92 1hz8A11 CYS 55 HB3 0.03 -0.03 -0.17 -0.04 2.97 2.76 1hz8A11 VAL 56 H 0.06 0.53 0.19 -0.55 8.24 8.47 1hz8A11 VAL 56 HA 0.02 0.10 0.77 -0.75 4.13 4.28 1hz8A11 VAL 56 HB 0.02 -0.06 0.15 -0.04 2.12 2.19 1hz8A11 VAL 56 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 1hz8A11 VAL 56 HG23 0.01 0.00 -0.27 -0.04 0.95 0.66 1hz8A11 ASN 57 H 0.03 0.16 0.08 -0.55 8.53 8.26 1hz8A11 ASN 57 HA 0.10 0.02 0.58 -0.75 4.76 4.70 1hz8A11 ASN 57 HB2 0.02 -0.10 0.11 -0.04 2.88 2.87 1hz8A11 ASN 57 HB3 0.02 0.09 0.07 -0.04 2.79 2.93 1hz8A11 ASN 57 HD21 -0.01 0.04 -0.02 -0.04 7.03 7.00 1hz8A11 ASN 57 HD22 -0.04 0.11 0.00 -0.04 7.74 7.77 1hz8A11 LEU 58 H 0.08 0.14 0.16 -0.55 8.37 8.20 1hz8A11 LEU 58 HA 0.07 0.13 0.33 -0.75 4.35 4.12 1hz8A11 LEU 58 HB2 0.07 -0.08 0.17 -0.04 1.64 1.75 1hz8A11 LEU 58 HB3 0.05 0.28 -0.01 -0.04 1.64 1.92 1hz8A11 LEU 58 HG 0.07 -0.19 -0.34 -0.04 1.64 1.14 1hz8A11 LEU 58 HD13 0.02 0.05 -0.08 -0.04 0.93 0.88 1hz8A11 LEU 58 HD23 0.04 0.05 -0.56 -0.04 0.89 0.38 1hz8A11 GLU 59 H 0.12 0.25 0.09 -0.55 8.60 8.52 1hz8A11 GLU 59 HA 0.50 0.07 0.60 -0.75 4.29 4.70 1hz8A11 GLU 59 HB2 0.15 0.04 0.16 -0.04 2.09 2.40 1hz8A11 GLU 59 HB3 0.09 0.05 0.24 -0.04 1.99 2.33 1hz8A11 GLU 59 HG2 0.07 0.03 0.01 -0.04 2.34 2.41 1hz8A11 GLU 59 HG3 -0.20 -0.03 0.04 -0.04 2.34 2.10 1hz8A11 GLY 60 H 0.16 0.52 0.49 -0.55 8.43 9.04 1hz8A11 GLY 60 HA2 0.15 0.04 0.39 -0.51 4.01 4.08 1hz8A11 GLY 60 HA3 0.18 0.09 0.36 -0.51 4.01 4.13 1hz8A11 GLY 61 H 0.12 -0.09 -1.64 -0.55 8.43 6.27 1hz8A11 GLY 61 HA2 -0.05 0.19 0.48 -0.51 4.01 4.11 1hz8A11 GLY 61 HA3 0.00 0.01 0.20 -0.51 4.01 3.71 1hz8A11 TYR 62 H 0.31 0.00 -0.72 -0.55 8.29 7.33 1hz8A11 TYR 62 HA 0.01 0.16 0.36 -0.75 4.56 4.33 1hz8A11 TYR 62 HB2 0.00 0.01 -0.16 -0.04 3.06 2.87 1hz8A11 TYR 62 HB3 0.00 -0.18 0.01 -0.04 2.98 2.77 1hz8A11 TYR 62 HD2 0.01 -0.01 -0.20 -0.04 7.15 6.90 1hz8A11 TYR 62 HE2 0.01 0.04 -0.01 -0.04 6.85 6.85 1hz8A11 LYS 63 H 0.05 0.41 0.31 -0.55 8.42 8.64 1hz8A11 LYS 63 HA -0.09 0.20 0.92 -0.75 4.32 4.60 1hz8A11 LYS 63 HB2 0.00 -0.09 0.05 -0.04 1.87 1.80 1hz8A11 LYS 63 HB3 -0.02 0.04 0.08 -0.04 1.79 1.85 1hz8A11 LYS 63 HG2 -0.07 0.09 -0.02 -0.04 1.46 1.42 1hz8A11 LYS 63 HG3 -0.03 0.05 -0.02 -0.04 1.46 1.42 1hz8A11 LYS 63 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1hz8A11 LYS 63 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.57 1hz8A11 LYS 63 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1hz8A11 LYS 63 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 1hz8A11 CYS 64 H -0.00 0.24 0.20 -0.55 8.50 8.40 1hz8A11 CYS 64 HA 0.06 0.12 0.96 -0.75 4.58 4.96 1hz8A11 CYS 64 HB2 0.11 -0.04 -0.00 -0.04 2.97 3.00 1hz8A11 CYS 64 HB3 0.04 0.05 0.14 -0.04 2.97 3.17 1hz8A11 GLN 65 H 0.04 0.40 0.25 -0.55 8.47 8.61 1hz8A11 GLN 65 HA 0.03 0.11 0.44 -0.75 4.36 4.19 1hz8A11 GLN 65 HB2 0.01 0.03 -0.19 -0.04 2.15 1.96 1hz8A11 GLN 65 HB3 0.02 -0.08 0.12 -0.04 2.02 2.04 1hz8A11 GLN 65 HG2 0.01 0.12 -0.04 -0.04 2.40 2.45 1hz8A11 GLN 65 HG3 0.01 -0.11 -0.78 -0.04 2.39 1.47 1hz8A11 GLN 65 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1hz8A11 GLN 65 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.61 1hz8A11 CYS 66 H 0.03 0.17 0.07 -0.55 8.50 8.22 1hz8A11 CYS 66 HA 0.07 0.11 0.74 -0.75 4.58 4.74 1hz8A11 CYS 66 HB2 0.08 0.18 -0.18 -0.04 2.97 3.01 1hz8A11 CYS 66 HB3 0.19 -0.16 -0.33 -0.04 2.97 2.63 1hz8A11 GLU 67 H -0.09 0.15 -0.02 -0.55 8.60 8.09 1hz8A11 GLU 67 HA -0.15 0.18 0.53 -0.75 4.29 4.09 1hz8A11 GLU 67 HB2 -0.50 -0.04 0.08 -0.04 2.09 1.59 1hz8A11 GLU 67 HB3 -1.32 -0.04 0.14 -0.04 1.99 0.74 1hz8A11 GLU 67 HG2 -0.32 -0.03 0.10 -0.04 2.34 2.05 1hz8A11 GLU 67 HG3 -0.24 0.06 0.02 -0.04 2.34 2.14 1hz8A11 GLU 68 H -0.03 0.52 -0.32 -0.55 8.60 8.22 1hz8A11 GLU 68 HA 0.01 0.08 0.32 -0.75 4.29 3.94 1hz8A11 GLU 68 HB2 -0.02 0.04 0.05 -0.04 2.09 2.11 1hz8A11 GLU 68 HB3 0.00 0.05 0.05 -0.04 1.99 2.06 1hz8A11 GLU 68 HG2 -0.02 0.03 -0.04 -0.04 2.34 2.27 1hz8A11 GLU 68 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 1hz8A11 GLY 69 H 0.04 0.34 0.44 -0.55 8.43 8.69 1hz8A11 GLY 69 HA2 0.09 0.06 0.38 -0.51 4.01 4.02 1hz8A11 GLY 69 HA3 0.16 -0.00 0.34 -0.51 4.01 4.00 1hz8A11 PHE 70 H 0.29 0.08 -0.82 -0.55 8.34 7.34 1hz8A11 PHE 70 HA 0.01 -0.03 0.52 -0.75 4.62 4.36 1hz8A11 PHE 70 HB2 0.01 -0.35 -0.16 -0.04 3.15 2.61 1hz8A11 PHE 70 HB3 0.01 0.06 -0.14 -0.04 3.06 2.94 1hz8A11 PHE 70 HD2 0.01 -0.03 -0.33 -0.04 7.28 6.89 1hz8A11 PHE 70 HE2 0.00 0.10 -0.04 -0.04 7.38 7.40 1hz8A11 PHE 70 HZ 0.00 0.09 0.00 -0.04 7.32 7.37 1hz8A11 GLN 71 H 0.05 0.65 0.25 -0.55 8.47 8.88 1hz8A11 GLN 71 HA 0.06 0.14 0.70 -0.75 4.36 4.51 1hz8A11 GLN 71 HB2 0.01 0.03 -0.05 -0.04 2.15 2.10 1hz8A11 GLN 71 HB3 0.02 0.04 -0.05 -0.04 2.02 2.00 1hz8A11 GLN 71 HG2 0.05 0.14 -0.36 -0.04 2.40 2.18 1hz8A11 GLN 71 HG3 0.02 -0.01 -0.04 -0.04 2.39 2.32 1hz8A11 GLN 71 HE21 0.03 0.04 -0.01 -0.04 6.97 6.99 1hz8A11 GLN 71 HE22 0.03 -0.04 0.03 -0.04 7.69 7.66 1hz8A11 LEU 72 H 0.03 0.15 0.05 -0.55 8.37 8.06 1hz8A11 LEU 72 HA 0.03 0.08 0.33 -0.75 4.35 4.04 1hz8A11 LEU 72 HB2 0.02 -0.02 0.03 -0.04 1.64 1.62 1hz8A11 LEU 72 HB3 0.01 -0.01 0.14 -0.04 1.64 1.74 1hz8A11 LEU 72 HG 0.01 0.05 -0.36 -0.04 1.64 1.29 1hz8A11 LEU 72 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.73 1hz8A11 LEU 72 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.81 1hz8A11 ASP 73 H 0.02 0.42 0.16 -0.55 8.40 8.46 1hz8A11 ASP 73 HA 0.02 0.10 0.47 -0.75 4.63 4.45 1hz8A11 ASP 73 HB2 -0.00 -0.01 0.09 -0.04 2.71 2.75 1hz8A11 ASP 73 HB3 0.02 -0.00 0.16 -0.04 2.70 2.83 1hz8A11 PRO 74 HA -0.02 0.07 0.50 -0.51 4.44 4.47 1hz8A11 PRO 74 HB2 -0.04 0.02 0.05 -0.04 2.28 2.28 1hz8A11 PRO 74 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 1hz8A11 PRO 74 HG2 0.22 0.04 0.01 -0.04 2.03 2.27 1hz8A11 PRO 74 HG3 0.09 0.06 0.07 -0.04 2.03 2.21 1hz8A11 PRO 74 HD2 0.05 0.10 0.21 -0.04 3.68 4.00 1hz8A11 PRO 74 HD3 0.03 0.23 0.25 -0.04 3.65 4.12 1hz8A11 HIS 75 H -0.23 0.17 0.14 -0.55 8.41 7.94 1hz8A11 HIS 75 HA 0.00 0.03 0.32 -0.75 4.63 4.23 1hz8A11 HIS 75 HB2 -0.00 0.22 0.01 -0.04 3.26 3.45 1hz8A11 HIS 75 HB3 0.00 0.01 0.15 -0.04 3.20 3.32 1hz8A11 HIS 75 HD2 0.00 0.02 0.02 -0.04 6.97 6.96 1hz8A11 HIS 75 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 1hz8A11 THR 76 H 0.04 -0.15 -0.94 -0.55 8.28 6.67 1hz8A11 THR 76 HA 0.04 0.18 0.70 -0.75 4.39 4.55 1hz8A11 THR 76 HB 0.03 -0.01 -0.03 -0.04 4.32 4.28 1hz8A11 THR 76 HG23 0.05 0.04 -0.20 -0.04 1.22 1.06 1hz8A11 LYS 77 H 0.02 0.17 0.08 -0.55 8.42 8.14 1hz8A11 LYS 77 HA 0.01 0.06 0.25 -0.75 4.32 3.89 1hz8A11 LYS 77 HB2 0.02 0.29 0.07 -0.04 1.87 2.20 1hz8A11 LYS 77 HB3 0.01 -0.04 0.14 -0.04 1.79 1.86 1hz8A11 LYS 77 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.36 1hz8A11 LYS 77 HG3 -0.01 -0.13 -0.35 -0.04 1.46 0.93 1hz8A11 LYS 77 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 1hz8A11 LYS 77 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.51 1hz8A11 LYS 77 HE2 0.00 0.01 -0.17 -0.04 2.99 2.79 1hz8A11 LYS 77 HE3 0.01 0.07 -0.09 -0.04 2.99 2.94 1hz8A11 ALA 78 H 0.03 0.01 -0.46 -0.55 8.40 7.44 1hz8A11 ALA 78 HA 0.05 0.10 0.62 -0.75 4.34 4.35 1hz8A11 ALA 78 HB3 0.04 0.04 -0.02 -0.04 1.41 1.42 1hz8A11 CYS 79 H 0.07 0.08 0.14 -0.55 8.50 8.25 1hz8A11 CYS 79 HA 0.08 0.37 0.72 -0.75 4.58 4.99 1hz8A11 CYS 79 HB2 0.13 -0.05 0.11 -0.04 2.97 3.12 1hz8A11 CYS 79 HB3 0.23 -0.14 -0.10 -0.04 2.97 2.91 1hz8A11 LYS 80 H 0.04 0.46 0.31 -0.55 8.42 8.68 1hz8A11 LYS 80 HA -0.27 0.06 0.52 -0.75 4.32 3.88 1hz8A11 LYS 80 HB2 -0.32 -0.06 0.14 -0.04 1.87 1.58 1hz8A11 LYS 80 HB3 -0.08 0.12 -0.06 -0.04 1.79 1.72 1hz8A11 LYS 80 HG2 -0.08 0.02 -0.10 -0.04 1.46 1.27 1hz8A11 LYS 80 HG3 -0.06 0.00 -0.12 -0.04 1.46 1.25 1hz8A11 LYS 80 HD2 -0.16 -0.17 -0.61 -0.04 1.69 0.71 1hz8A11 LYS 80 HD3 -0.18 0.09 -0.19 -0.04 1.68 1.36 1hz8A11 LYS 80 HE2 -0.05 -0.04 -0.06 -0.04 2.99 2.80 1hz8A11 LYS 80 HE3 -0.04 -0.09 -0.10 -0.04 2.99 2.72 1hz8A11 ALA 81 H -1.35 0.15 0.10 -0.55 8.40 6.76 1hz8A11 ALA 81 HA -0.57 -0.05 0.24 -0.75 4.34 3.21 1hz8A11 ALA 81 HB3 -0.33 0.02 0.07 -0.04 1.41 1.13 1hz8A11 VAL 82 H -0.02 0.43 0.21 -0.55 8.24 8.31 1hz8A11 VAL 82 HA -0.03 0.02 0.17 -0.75 4.13 3.53 1hz8A11 VAL 82 HB 0.03 0.15 0.06 -0.04 2.12 2.32 1hz8A11 VAL 82 HG13 0.02 -0.03 0.07 -0.04 0.97 1.00 1hz8A11 VAL 82 HG23 0.01 -0.02 0.02 -0.04 0.95 0.91