============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 7 1.000 18.944 15.208 35.970 -99.200 -91.000 TYR 9 0.840 9.711 14.039 29.723 -99.200 -91.000 HIS 13 0.900 0.396 14.869 26.713 -99.200 -91.000 TRP 35 1.040 6.429 21.102 30.150 -99.200 -91.000 TRP6 35 1.020 7.054 18.877 29.644 -99.200 -91.000 TRP 36 1.040 12.803 26.096 28.005 -99.200 -91.000 TRP6 36 1.020 15.129 26.218 28.423 -99.200 -91.000 PHE 47 1.000 13.986 20.892 25.654 -99.200 -91.000 PHE 51 1.000 13.343 15.963 33.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bz8B1 VAL 2 HA -0.02 -0.06 0.25 -0.75 4.13 3.55 2bz8B1 VAL 2 HB -0.10 0.19 0.13 -0.04 2.12 2.31 2bz8B1 VAL 2 HG13 -0.13 -0.02 -0.19 -0.04 0.97 0.59 2bz8B1 VAL 2 HG23 -0.11 -0.02 0.06 -0.04 0.95 0.83 2bz8B1 GLU 3 H 0.02 0.15 0.19 -0.55 8.60 8.41 2bz8B1 GLU 3 HA 0.05 0.39 1.12 -0.75 4.29 5.09 2bz8B1 GLU 3 HB2 0.02 -0.08 0.05 -0.04 2.09 2.04 2bz8B1 GLU 3 HB3 0.02 0.02 0.13 -0.04 1.99 2.12 2bz8B1 GLU 3 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.26 2bz8B1 GLU 3 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 2bz8B1 ALA 4 H 0.05 0.56 0.43 -0.55 8.40 8.88 2bz8B1 ALA 4 HA 0.09 0.07 0.80 -0.75 4.34 4.55 2bz8B1 ALA 4 HB3 0.22 0.01 -0.21 -0.04 1.41 1.39 2bz8B1 ILE 5 H 0.04 0.61 0.33 -0.55 8.25 8.69 2bz8B1 ILE 5 HA -0.02 0.35 1.09 -0.75 4.18 4.84 2bz8B1 ILE 5 HB -0.00 -0.03 -0.05 -0.04 1.89 1.76 2bz8B1 ILE 5 HG12 -0.04 0.00 -0.25 -0.04 1.49 1.17 2bz8B1 ILE 5 HG13 -0.02 0.26 -0.14 -0.04 1.21 1.27 2bz8B1 ILE 5 HG23 -0.00 -0.01 0.01 -0.04 0.93 0.88 2bz8B1 ILE 5 HD13 -0.02 -0.03 -0.01 -0.04 0.88 0.77 2bz8B1 VAL 6 H -0.03 0.70 0.11 -0.55 8.24 8.46 2bz8B1 VAL 6 HA -0.00 0.07 0.48 -0.75 4.13 3.93 2bz8B1 VAL 6 HB -0.02 -0.10 0.05 -0.04 2.12 2.02 2bz8B1 VAL 6 HG13 0.06 -0.05 -0.55 -0.04 0.97 0.39 2bz8B1 VAL 6 HG23 -0.05 0.08 -0.08 -0.04 0.95 0.85 2bz8B1 GLU 7 H -0.04 0.64 0.49 -0.55 8.60 9.15 2bz8B1 GLU 7 HA -0.26 0.09 0.78 -0.75 4.29 4.14 2bz8B1 GLU 7 HB2 -0.21 -0.04 -0.05 -0.04 2.09 1.75 2bz8B1 GLU 7 HB3 -0.36 0.11 -0.07 -0.04 1.99 1.63 2bz8B1 GLU 7 HG2 -1.68 -0.01 -0.15 -0.04 2.34 0.46 2bz8B1 GLU 7 HG3 -0.47 -0.04 0.04 -0.04 2.34 1.83 2bz8B1 PHE 8 H 0.08 0.54 0.25 -0.55 8.34 8.65 2bz8B1 PHE 8 HA 0.00 0.12 0.92 -0.75 4.62 4.92 2bz8B1 PHE 8 HB2 -0.25 -0.01 0.07 -0.04 3.15 2.91 2bz8B1 PHE 8 HB3 -0.13 0.03 0.08 -0.04 3.06 3.00 2bz8B1 PHE 8 HD2 -0.20 -0.01 0.06 -0.04 7.28 7.09 2bz8B1 PHE 8 HE2 -0.13 0.02 -0.02 -0.04 7.38 7.22 2bz8B1 PHE 8 HZ -0.11 -0.02 -0.03 -0.04 7.32 7.11 2bz8B1 ASP 9 H 0.21 0.09 0.13 -0.55 8.40 8.29 2bz8B1 ASP 9 HA 0.18 0.10 0.43 -0.75 4.63 4.59 2bz8B1 ASP 9 HB2 0.14 -0.01 0.10 -0.04 2.71 2.89 2bz8B1 ASP 9 HB3 0.11 0.06 0.05 -0.04 2.70 2.88 2bz8B1 TYR 10 H 0.19 0.63 0.29 -0.55 8.29 8.84 2bz8B1 TYR 10 HA 0.13 0.07 0.62 -0.75 4.56 4.63 2bz8B1 TYR 10 HB2 -0.12 0.10 -0.12 -0.04 3.06 2.88 2bz8B1 TYR 10 HB3 -0.01 -0.05 0.07 -0.04 2.98 2.95 2bz8B1 TYR 10 HD2 -0.02 0.04 -0.04 -0.04 7.15 7.09 2bz8B1 TYR 10 HE2 0.18 -0.06 -0.08 -0.04 6.85 6.84 2bz8B1 GLN 11 H -0.54 0.19 0.11 -0.55 8.47 7.67 2bz8B1 GLN 11 HA -0.18 0.09 0.94 -0.75 4.36 4.45 2bz8B1 GLN 11 HB2 -0.11 -0.03 0.02 -0.04 2.15 1.99 2bz8B1 GLN 11 HB3 -0.21 -0.01 0.13 -0.04 2.02 1.88 2bz8B1 GLN 11 HG2 -0.08 -0.06 -0.00 -0.04 2.40 2.22 2bz8B1 GLN 11 HG3 -0.14 0.29 -0.14 -0.04 2.39 2.37 2bz8B1 GLN 11 HE21 -0.03 -0.07 0.01 -0.04 6.97 6.83 2bz8B1 GLN 11 HE22 -0.07 0.29 -0.07 -0.04 7.69 7.80 2bz8B1 ALA 12 H -0.10 0.08 0.05 -0.55 8.40 7.88 2bz8B1 ALA 12 HA 0.08 0.03 0.25 -0.75 4.34 3.95 2bz8B1 ALA 12 HB3 0.04 0.02 -0.09 -0.04 1.41 1.34 2bz8B1 GLN 13 H 0.01 -0.05 0.24 -0.55 8.47 8.12 2bz8B1 GLN 13 HA -0.15 0.20 0.76 -0.75 4.36 4.41 2bz8B1 GLN 13 HB2 -0.15 -0.04 0.03 -0.04 2.15 1.96 2bz8B1 GLN 13 HB3 -0.24 -0.02 0.12 -0.04 2.02 1.84 2bz8B1 GLN 13 HG2 -0.10 0.06 -0.08 -0.04 2.40 2.23 2bz8B1 GLN 13 HG3 -0.09 0.15 -0.28 -0.04 2.39 2.13 2bz8B1 GLN 13 HE21 0.08 -0.02 -0.00 -0.04 6.97 6.98 2bz8B1 GLN 13 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.62 2bz8B1 HIS 14 H 0.00 0.01 0.23 -0.55 8.41 8.12 2bz8B1 HIS 14 HA -0.03 0.23 0.79 -0.75 4.63 4.86 2bz8B1 HIS 14 HB2 -0.10 -0.02 0.04 -0.04 3.26 3.14 2bz8B1 HIS 14 HB3 -0.07 -0.03 0.08 -0.04 3.20 3.15 2bz8B1 HIS 14 HD2 -0.22 -0.01 -0.10 -0.04 6.97 6.59 2bz8B1 HIS 14 HE1 -0.05 0.01 -0.00 -0.04 7.75 7.66 2bz8B1 ASP 15 H 0.08 0.21 0.14 -0.55 8.40 8.28 2bz8B1 ASP 15 HA 0.03 0.13 0.41 -0.75 4.63 4.44 2bz8B1 ASP 15 HB2 0.03 -0.02 0.11 -0.04 2.71 2.79 2bz8B1 ASP 15 HB3 0.02 0.06 0.11 -0.04 2.70 2.85 2bz8B1 ASP 16 H 0.06 -0.05 -0.60 -0.55 8.40 7.26 2bz8B1 ASP 16 HA 0.04 0.28 0.90 -0.75 4.63 5.09 2bz8B1 ASP 16 HB2 0.00 0.02 0.16 -0.04 2.71 2.85 2bz8B1 ASP 16 HB3 -0.01 -0.00 -0.00 -0.04 2.70 2.64 2bz8B1 GLU 17 H 0.08 0.49 -0.08 -0.55 8.60 8.55 2bz8B1 GLU 17 HA 0.17 0.14 1.07 -0.75 4.29 4.91 2bz8B1 GLU 17 HB2 0.14 -0.13 0.16 -0.04 2.09 2.23 2bz8B1 GLU 17 HB3 0.34 0.19 0.12 -0.04 1.99 2.60 2bz8B1 GLU 17 HG2 -0.04 0.11 -0.08 -0.04 2.34 2.30 2bz8B1 GLU 17 HG3 0.09 -0.15 0.03 -0.04 2.34 2.28 2bz8B1 LEU 18 H 0.31 0.65 -0.04 -0.55 8.37 8.74 2bz8B1 LEU 18 HA 0.13 0.14 0.64 -0.75 4.35 4.50 2bz8B1 LEU 18 HB2 0.23 -0.11 -0.48 -0.04 1.64 1.24 2bz8B1 LEU 18 HB3 0.30 -0.02 -0.31 -0.04 1.64 1.57 2bz8B1 LEU 18 HG 0.11 0.10 -0.33 -0.04 1.64 1.48 2bz8B1 LEU 18 HD13 0.03 -0.00 -0.49 -0.04 0.93 0.43 2bz8B1 LEU 18 HD23 0.08 0.03 -0.48 -0.04 0.89 0.47 2bz8B1 THR 19 H 0.08 0.17 0.10 -0.55 8.28 8.08 2bz8B1 THR 19 HA 0.10 0.18 0.74 -0.75 4.39 4.66 2bz8B1 THR 19 HB 0.03 -0.02 0.22 -0.04 4.32 4.52 2bz8B1 THR 19 HG23 0.02 0.03 -0.12 -0.04 1.22 1.11 2bz8B1 ILE 20 H 0.16 0.32 0.27 -0.55 8.25 8.45 2bz8B1 ILE 20 HA 0.03 0.17 0.85 -0.75 4.18 4.47 2bz8B1 ILE 20 HB -0.00 -0.01 -0.07 -0.04 1.89 1.76 2bz8B1 ILE 20 HG12 0.21 0.04 0.09 -0.04 1.49 1.79 2bz8B1 ILE 20 HG13 0.17 -0.04 -0.16 -0.04 1.21 1.14 2bz8B1 ILE 20 HG23 -0.08 0.03 -0.31 -0.04 0.93 0.53 2bz8B1 ILE 20 HD13 0.12 -0.01 -0.16 -0.04 0.88 0.79 2bz8B1 SER 21 H 0.02 0.22 0.13 -0.55 8.46 8.28 2bz8B1 SER 21 HA 0.06 0.08 0.80 -0.75 4.49 4.69 2bz8B1 SER 21 HB2 0.02 0.00 -0.02 -0.04 3.95 3.91 2bz8B1 SER 21 HB3 0.02 0.03 0.02 -0.04 3.93 3.96 2bz8B1 VAL 22 H 0.03 0.08 -0.02 -0.55 8.24 7.78 2bz8B1 VAL 22 HA -0.02 0.10 0.00 -0.75 4.13 3.45 2bz8B1 VAL 22 HB -0.01 -0.06 0.09 -0.04 2.12 2.10 2bz8B1 VAL 22 HG13 -0.07 0.03 -0.13 -0.04 0.97 0.77 2bz8B1 VAL 22 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.81 2bz8B1 GLY 23 H -0.04 0.66 0.28 -0.55 8.43 8.78 2bz8B1 GLY 23 HA2 -0.03 -0.00 0.40 -0.51 4.01 3.86 2bz8B1 GLY 23 HA3 -0.02 0.15 0.85 -0.51 4.01 4.48 2bz8B1 GLU 24 H -0.02 0.39 -0.12 -0.55 8.60 8.30 2bz8B1 GLU 24 HA -0.02 0.02 0.41 -0.75 4.29 3.95 2bz8B1 GLU 24 HB2 -0.03 -0.04 0.08 -0.04 2.09 2.07 2bz8B1 GLU 24 HB3 -0.02 0.05 0.04 -0.04 1.99 2.02 2bz8B1 GLU 24 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 2bz8B1 GLU 24 HG3 -0.01 0.06 -0.02 -0.04 2.34 2.34 2bz8B1 ILE 25 H -0.02 0.10 0.25 -0.55 8.25 8.03 2bz8B1 ILE 25 HA -0.02 0.28 1.02 -0.75 4.18 4.71 2bz8B1 ILE 25 HB -0.01 -0.07 0.16 -0.04 1.89 1.93 2bz8B1 ILE 25 HG12 -0.01 -0.00 0.05 -0.04 1.49 1.49 2bz8B1 ILE 25 HG13 -0.00 -0.03 0.03 -0.04 1.21 1.16 2bz8B1 ILE 25 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 2bz8B1 ILE 25 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 2bz8B1 ILE 26 H -0.03 0.93 0.41 -0.55 8.25 9.01 2bz8B1 ILE 26 HA -0.07 0.25 0.88 -0.75 4.18 4.49 2bz8B1 ILE 26 HB -0.11 -0.08 -0.04 -0.04 1.89 1.62 2bz8B1 ILE 26 HG12 -0.25 0.02 -0.34 -0.04 1.49 0.87 2bz8B1 ILE 26 HG13 -0.17 0.01 -0.36 -0.04 1.21 0.65 2bz8B1 ILE 26 HG23 -0.27 0.02 -0.33 -0.04 0.93 0.31 2bz8B1 ILE 26 HD13 -0.84 -0.01 -0.30 -0.04 0.88 -0.32 2bz8B1 THR 27 H 0.00 0.76 0.36 -0.55 8.28 8.86 2bz8B1 THR 27 HA 0.03 0.27 1.08 -0.75 4.39 5.01 2bz8B1 THR 27 HB 0.01 -0.07 0.15 -0.04 4.32 4.38 2bz8B1 THR 27 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.03 2bz8B1 ASN 28 H 0.02 0.19 0.19 -0.55 8.53 8.38 2bz8B1 ASN 28 HA 0.01 0.05 0.34 -0.75 4.76 4.41 2bz8B1 ASN 28 HB2 0.04 0.05 0.14 -0.04 2.88 3.07 2bz8B1 ASN 28 HB3 0.03 0.00 0.16 -0.04 2.79 2.93 2bz8B1 ASN 28 HD21 0.02 0.01 -0.07 -0.04 7.03 6.94 2bz8B1 ASN 28 HD22 0.03 0.01 -0.09 -0.04 7.74 7.65 2bz8B1 ILE 29 H 0.03 0.40 -0.12 -0.55 8.25 8.00 2bz8B1 ILE 29 HA 0.13 0.32 0.70 -0.75 4.18 4.57 2bz8B1 ILE 29 HB 0.02 0.22 -0.08 -0.04 1.89 2.01 2bz8B1 ILE 29 HG12 0.41 -0.02 -0.30 -0.04 1.49 1.54 2bz8B1 ILE 29 HG13 0.13 -0.05 -0.44 -0.04 1.21 0.81 2bz8B1 ILE 29 HG23 -0.10 -0.05 -0.42 -0.04 0.93 0.33 2bz8B1 ILE 29 HD13 0.26 -0.06 -0.36 -0.04 0.88 0.68 2bz8B1 ARG 30 H 0.03 0.76 0.40 -0.55 8.46 9.10 2bz8B1 ARG 30 HA -0.13 0.09 0.97 -0.75 4.34 4.52 2bz8B1 ARG 30 HB2 -0.02 0.02 0.06 -0.04 1.90 1.92 2bz8B1 ARG 30 HB3 -0.01 -0.06 0.25 -0.04 1.80 1.93 2bz8B1 ARG 30 HG2 -0.07 0.20 -0.05 -0.04 1.67 1.71 2bz8B1 ARG 30 HG3 -0.06 -0.05 0.07 -0.04 1.67 1.59 2bz8B1 ARG 30 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.16 2bz8B1 ARG 30 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 2bz8B1 LYS 31 H -0.33 0.12 0.09 -0.55 8.42 7.74 2bz8B1 LYS 31 HA -1.25 0.07 0.38 -0.75 4.32 2.77 2bz8B1 LYS 31 HB2 -0.28 0.00 0.04 -0.04 1.87 1.59 2bz8B1 LYS 31 HB3 -0.40 -0.15 0.12 -0.04 1.79 1.32 2bz8B1 LYS 31 HG2 -1.07 -0.00 -0.03 -0.04 1.46 0.33 2bz8B1 LYS 31 HG3 -0.64 0.06 -0.02 -0.04 1.46 0.82 2bz8B1 LYS 31 HD2 -0.22 0.02 0.03 -0.04 1.69 1.47 2bz8B1 LYS 31 HD3 -0.21 -0.04 0.00 -0.04 1.68 1.39 2bz8B1 LYS 31 HE2 -0.26 0.07 -0.01 -0.04 2.99 2.75 2bz8B1 LYS 31 HE3 -0.13 -0.01 0.00 -0.04 2.99 2.81 2bz8B1 GLU 32 H -0.06 0.06 0.03 -0.55 8.60 8.08 2bz8B1 GLU 32 HA 0.02 -0.08 0.36 -0.75 4.29 3.84 2bz8B1 GLU 32 HB2 0.05 -0.08 0.19 -0.04 2.09 2.21 2bz8B1 GLU 32 HB3 0.01 0.46 0.66 -0.04 1.99 3.08 2bz8B1 GLU 32 HG2 0.21 0.06 -0.06 -0.04 2.34 2.51 2bz8B1 GLU 32 HG3 0.17 0.07 -0.12 -0.04 2.34 2.41 2bz8B1 ASP 33 H 0.07 0.09 0.15 -0.55 8.40 8.16 2bz8B1 ASP 33 HA 0.13 0.01 0.48 -0.75 4.63 4.50 2bz8B1 ASP 33 HB2 0.06 0.04 0.06 -0.04 2.71 2.83 2bz8B1 ASP 33 HB3 0.06 -0.02 0.14 -0.04 2.70 2.83 2bz8B1 GLY 34 H 0.07 0.11 0.17 -0.55 8.43 8.23 2bz8B1 GLY 34 HA2 0.09 0.02 0.35 -0.51 4.01 3.96 2bz8B1 GLY 34 HA3 0.13 0.28 0.90 -0.51 4.01 4.82 2bz8B1 GLY 35 H 0.03 0.16 -0.02 -0.55 8.43 8.05 2bz8B1 GLY 35 HA2 -0.28 -0.04 0.34 -0.51 4.01 3.52 2bz8B1 GLY 35 HA3 -0.23 0.20 0.73 -0.51 4.01 4.20 2bz8B1 TRP 36 H 0.17 0.22 -0.24 -0.55 7.97 7.58 2bz8B1 TRP 36 HA -0.32 0.20 1.09 -0.75 4.62 4.82 2bz8B1 TRP 36 HB2 -0.05 0.00 -0.07 -0.04 3.23 3.08 2bz8B1 TRP 36 HB3 -0.10 0.04 -0.12 -0.04 3.23 3.00 2bz8B1 TRP 36 HD1 -0.07 0.12 -0.29 -0.04 7.22 6.94 2bz8B1 TRP 36 HE1 -0.07 0.01 -0.07 -0.04 10.20 10.02 2bz8B1 TRP 36 HE3 -0.15 0.03 -0.56 -0.04 7.59 6.87 2bz8B1 TRP 36 HZ2 -0.10 -0.00 -0.06 -0.04 7.44 7.24 2bz8B1 TRP 36 HZ3 -0.14 0.06 -0.14 -0.04 7.13 6.87 2bz8B1 TRP 36 HH2 -0.19 0.00 -0.06 -0.04 7.19 6.90 2bz8B1 TRP 37 H -0.41 0.71 0.33 -0.55 7.97 8.05 2bz8B1 TRP 37 HA -0.13 0.30 0.92 -0.75 4.62 4.96 2bz8B1 TRP 37 HB2 -1.28 -0.04 -0.09 -0.04 3.23 1.78 2bz8B1 TRP 37 HB3 -0.18 0.09 -0.11 -0.04 3.23 2.99 2bz8B1 TRP 37 HD1 -0.11 0.39 -0.51 -0.04 7.22 6.95 2bz8B1 TRP 37 HE1 -0.06 -0.04 -0.10 -0.04 10.20 9.97 2bz8B1 TRP 37 HE3 0.32 0.03 -0.25 -0.04 7.59 7.65 2bz8B1 TRP 37 HZ2 -0.01 -0.04 -0.07 -0.04 7.44 7.28 2bz8B1 TRP 37 HZ3 0.12 0.01 -0.22 -0.04 7.13 7.01 2bz8B1 TRP 37 HH2 0.03 -0.01 -0.08 -0.04 7.19 7.10 2bz8B1 GLU 38 H 0.13 0.54 0.30 -0.55 8.60 9.02 2bz8B1 GLU 38 HA 0.24 0.40 0.96 -0.75 4.29 5.14 2bz8B1 GLU 38 HB2 0.10 -0.02 0.01 -0.04 2.09 2.14 2bz8B1 GLU 38 HB3 0.09 -0.01 0.14 -0.04 1.99 2.17 2bz8B1 GLU 38 HG2 0.12 -0.00 0.00 -0.04 2.34 2.42 2bz8B1 GLU 38 HG3 0.12 -0.06 -0.16 -0.04 2.34 2.20 2bz8B1 GLY 39 H 0.31 0.48 0.37 -0.55 8.43 9.04 2bz8B1 GLY 39 HA2 0.15 0.31 0.34 -0.51 4.01 4.31 2bz8B1 GLY 39 HA3 0.28 -0.00 0.19 -0.51 4.01 3.97 2bz8B1 GLN 40 H 0.06 0.84 0.28 -0.55 8.47 9.10 2bz8B1 GLN 40 HA 0.05 0.26 1.15 -0.75 4.36 5.08 2bz8B1 GLN 40 HB2 0.05 -0.05 -0.15 -0.04 2.15 1.95 2bz8B1 GLN 40 HB3 0.03 -0.08 -0.06 -0.04 2.02 1.86 2bz8B1 GLN 40 HG2 0.02 -0.10 -0.49 -0.04 2.40 1.79 2bz8B1 GLN 40 HG3 0.04 0.32 -0.55 -0.04 2.39 2.15 2bz8B1 GLN 40 HE21 0.02 -0.12 -0.05 -0.04 6.97 6.78 2bz8B1 GLN 40 HE22 0.02 0.34 -0.18 -0.04 7.69 7.83 2bz8B1 ILE 41 H 0.02 0.62 0.01 -0.55 8.25 8.34 2bz8B1 ILE 41 HA -0.02 0.24 0.99 -0.75 4.18 4.65 2bz8B1 ILE 41 HB -0.01 0.01 0.11 -0.04 1.89 1.96 2bz8B1 ILE 41 HG12 -0.08 0.22 -0.20 -0.04 1.49 1.39 2bz8B1 ILE 41 HG13 -0.10 -0.05 -0.42 -0.04 1.21 0.60 2bz8B1 ILE 41 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.80 2bz8B1 ILE 41 HD13 -0.09 -0.01 -0.19 -0.04 0.88 0.55 2bz8B1 ASN 42 H 0.00 0.18 -0.03 -0.55 8.53 8.14 2bz8B1 ASN 42 HA 0.01 0.01 0.37 -0.75 4.76 4.39 2bz8B1 ASN 42 HB2 0.00 0.02 -0.06 -0.04 2.88 2.80 2bz8B1 ASN 42 HB3 0.00 0.01 0.06 -0.04 2.79 2.82 2bz8B1 ASN 42 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 2bz8B1 ASN 42 HD22 0.00 0.01 0.02 -0.04 7.74 7.74 2bz8B1 GLY 43 H 0.01 0.34 0.56 -0.55 8.43 8.79 2bz8B1 GLY 43 HA2 0.01 0.03 0.47 -0.51 4.01 4.01 2bz8B1 GLY 43 HA3 0.01 -0.09 0.48 -0.51 4.01 3.91 2bz8B1 ARG 44 H 0.02 0.05 0.16 -0.55 8.46 8.14 2bz8B1 ARG 44 HA 0.03 0.13 0.56 -0.75 4.34 4.31 2bz8B1 ARG 44 HB2 0.03 -0.05 0.14 -0.04 1.90 1.98 2bz8B1 ARG 44 HB3 0.04 -0.04 0.10 -0.04 1.80 1.86 2bz8B1 ARG 44 HG2 0.06 0.27 0.30 -0.04 1.67 2.26 2bz8B1 ARG 44 HG3 0.04 -0.07 0.14 -0.04 1.67 1.74 2bz8B1 ARG 44 HD2 0.04 -0.09 0.08 -0.04 3.22 3.21 2bz8B1 ARG 44 HD3 0.06 -0.15 0.04 -0.04 3.22 3.12 2bz8B1 ARG 45 H 0.05 0.17 0.21 -0.55 8.46 8.34 2bz8B1 ARG 45 HA 0.08 0.25 0.90 -0.75 4.34 4.82 2bz8B1 ARG 45 HB2 0.05 -0.00 -0.05 -0.04 1.90 1.86 2bz8B1 ARG 45 HB3 0.06 -0.04 -0.00 -0.04 1.80 1.77 2bz8B1 ARG 45 HG2 0.10 -0.09 0.05 -0.04 1.67 1.69 2bz8B1 ARG 45 HG3 0.09 -0.00 -0.31 -0.04 1.67 1.40 2bz8B1 ARG 45 HD2 0.05 -0.01 -0.07 -0.04 3.22 3.15 2bz8B1 ARG 45 HD3 0.05 -0.03 -0.07 -0.04 3.22 3.13 2bz8B1 GLY 46 H 0.16 0.38 0.31 -0.55 8.43 8.73 2bz8B1 GLY 46 HA2 0.12 0.06 0.26 -0.51 4.01 3.94 2bz8B1 GLY 46 HA3 0.15 0.11 0.32 -0.51 4.01 4.08 2bz8B1 LEU 47 H 0.16 0.63 0.44 -0.55 8.37 9.06 2bz8B1 LEU 47 HA 0.22 0.45 0.89 -0.75 4.35 5.16 2bz8B1 LEU 47 HB2 0.09 -0.09 0.14 -0.04 1.64 1.74 2bz8B1 LEU 47 HB3 0.25 -0.01 -0.05 -0.04 1.64 1.78 2bz8B1 LEU 47 HG 0.06 0.05 0.04 -0.04 1.64 1.75 2bz8B1 LEU 47 HD13 -0.10 -0.03 -0.07 -0.04 0.93 0.68 2bz8B1 LEU 47 HD23 0.11 0.00 -0.23 -0.04 0.89 0.73 2bz8B1 PHE 48 H -0.08 0.77 0.39 -0.55 8.34 8.87 2bz8B1 PHE 48 HA 0.20 0.16 0.80 -0.75 4.62 5.03 2bz8B1 PHE 48 HB2 -0.01 0.04 -0.01 -0.04 3.15 3.13 2bz8B1 PHE 48 HB3 0.13 0.01 -0.18 -0.04 3.06 2.97 2bz8B1 PHE 48 HD2 0.02 0.13 -0.31 -0.04 7.28 7.09 2bz8B1 PHE 48 HE2 0.12 0.01 -0.47 -0.04 7.38 7.00 2bz8B1 PHE 48 HZ 0.57 0.01 -0.32 -0.04 7.32 7.53 2bz8B1 PRO 49 HA -1.52 0.32 0.76 -0.51 4.44 3.48 2bz8B1 PRO 49 HB2 -1.18 -0.05 0.03 -0.04 2.28 1.05 2bz8B1 PRO 49 HB3 -2.01 0.05 0.09 -0.04 2.02 0.11 2bz8B1 PRO 49 HG2 -1.19 -0.01 0.11 -0.04 2.03 0.90 2bz8B1 PRO 49 HG3 -2.35 0.07 0.04 -0.04 2.03 -0.25 2bz8B1 PRO 49 HD2 -0.29 0.14 0.18 -0.04 3.68 3.67 2bz8B1 PRO 49 HD3 -0.98 0.14 0.09 -0.04 3.65 2.86 2bz8B1 ASP 50 H -0.95 0.49 0.18 -0.55 8.40 7.58 2bz8B1 ASP 50 HA -0.84 0.08 0.24 -0.75 4.63 3.36 2bz8B1 ASP 50 HB2 -2.33 0.02 -0.03 -0.04 2.71 0.33 2bz8B1 ASP 50 HB3 -1.92 0.02 -0.10 -0.04 2.70 0.66 2bz8B1 ASN 51 H -0.33 0.11 -0.15 -0.55 8.53 7.61 2bz8B1 ASN 51 HA -0.12 0.13 0.41 -0.75 4.76 4.42 2bz8B1 ASN 51 HB2 -0.10 0.03 0.12 -0.04 2.88 2.88 2bz8B1 ASN 51 HB3 -0.14 -0.04 0.09 -0.04 2.79 2.66 2bz8B1 ASN 51 HD21 0.18 0.00 -0.08 -0.04 7.03 7.10 2bz8B1 ASN 51 HD22 -0.20 0.01 -0.07 -0.04 7.74 7.43 2bz8B1 PHE 52 H 0.18 0.37 -0.62 -0.55 8.34 7.71 2bz8B1 PHE 52 HA 0.31 0.13 0.74 -0.75 4.62 5.05 2bz8B1 PHE 52 HB2 -0.03 0.20 0.01 -0.04 3.15 3.30 2bz8B1 PHE 52 HB3 0.13 0.05 0.11 -0.04 3.06 3.30 2bz8B1 PHE 52 HD2 -0.04 -0.03 -0.31 -0.04 7.28 6.86 2bz8B1 PHE 52 HE2 -0.06 0.02 -0.03 -0.04 7.38 7.27 2bz8B1 PHE 52 HZ -0.07 -0.02 -0.02 -0.04 7.32 7.17 2bz8B1 VAL 53 H 0.05 0.55 -0.12 -0.55 8.24 8.17 2bz8B1 VAL 53 HA 0.04 0.01 0.99 -0.75 4.13 4.41 2bz8B1 VAL 53 HB 0.07 0.02 -0.21 -0.04 2.12 1.95 2bz8B1 VAL 53 HG13 0.03 -0.03 -0.37 -0.04 0.97 0.55 2bz8B1 VAL 53 HG23 0.23 0.00 -0.24 -0.04 0.95 0.91 2bz8B1 ARG 54 H 0.03 0.62 0.30 -0.55 8.46 8.86 2bz8B1 ARG 54 HA 0.05 0.17 0.93 -0.75 4.34 4.74 2bz8B1 ARG 54 HB2 0.01 -0.02 0.08 -0.04 1.90 1.92 2bz8B1 ARG 54 HB3 0.03 0.06 0.02 -0.04 1.80 1.86 2bz8B1 ARG 54 HG2 -0.03 -0.04 -0.20 -0.04 1.67 1.36 2bz8B1 ARG 54 HG3 -0.02 -0.01 -0.05 -0.04 1.67 1.54 2bz8B1 ARG 54 HD2 0.02 -0.02 0.02 -0.04 3.22 3.19 2bz8B1 ARG 54 HD3 0.01 0.17 -0.08 -0.04 3.22 3.28 2bz8B1 GLU 55 H 0.14 0.13 0.14 -0.55 8.60 8.46 2bz8B1 GLU 55 HA 0.19 0.15 0.75 -0.75 4.29 4.63 2bz8B1 GLU 55 HB2 0.35 -0.04 0.07 -0.04 2.09 2.44 2bz8B1 GLU 55 HB3 0.16 -0.05 0.14 -0.04 1.99 2.19 2bz8B1 GLU 55 HG2 0.08 0.21 -0.06 -0.04 2.34 2.53 2bz8B1 GLU 55 HG3 0.11 0.09 0.12 -0.04 2.34 2.62 2bz8B1 ILE 56 H 0.08 0.48 0.27 -0.55 8.25 8.53 2bz8B1 ILE 56 HA 0.03 0.06 0.49 -0.75 4.18 4.00 2bz8B1 ILE 56 HB 0.03 -0.00 -0.04 -0.04 1.89 1.83 2bz8B1 ILE 56 HG12 0.05 0.04 -0.34 -0.04 1.49 1.20 2bz8B1 ILE 56 HG13 0.02 -0.00 -0.16 -0.04 1.21 1.03 2bz8B1 ILE 56 HG23 0.02 0.03 0.04 -0.04 0.93 0.97 2bz8B1 ILE 56 HD13 0.02 0.01 -0.15 -0.04 0.88 0.71 2bz8B1 LYS 57 H 0.02 0.11 0.15 -0.55 8.42 8.14 2bz8B1 LYS 57 HA 0.02 0.23 0.94 -0.75 4.32 4.76 2bz8B1 LYS 57 HB2 0.02 0.05 0.02 -0.04 1.87 1.91 2bz8B1 LYS 57 HB3 0.01 -0.02 0.09 -0.04 1.79 1.84 2bz8B1 LYS 57 HG2 0.01 -0.00 -0.34 -0.04 1.46 1.09 2bz8B1 LYS 57 HG3 0.01 -0.07 0.05 -0.04 1.46 1.41 2bz8B1 LYS 57 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 2bz8B1 LYS 57 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 2bz8B1 LYS 57 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2bz8B1 LYS 57 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 2bz8B1 LYS 58 H 0.01 0.15 0.06 -0.55 8.42 8.09 2bz8B1 LYS 58 HA 0.00 0.05 0.20 -0.75 4.32 3.82 2bz8B1 LYS 58 HB2 0.01 0.19 -0.20 -0.04 1.87 1.83 2bz8B1 LYS 58 HB3 0.00 0.02 0.08 -0.04 1.79 1.84 2bz8B1 LYS 58 HG2 0.01 -0.06 -0.08 -0.04 1.46 1.29 2bz8B1 LYS 58 HG3 0.00 0.02 -0.07 -0.04 1.46 1.37 2bz8B1 LYS 58 HD2 0.00 0.00 0.00 -0.04 1.69 1.65 2bz8B1 LYS 58 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 2bz8B1 LYS 58 HE2 0.00 0.00 0.07 -0.04 2.99 3.03 2bz8B1 LYS 58 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98