============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 3 1.000 37.764 45.984 -1.541 -99.200 -91.000 TYR 15 0.840 6.706 41.664 12.166 -99.200 -91.000 TRP 39 1.040 1.560 41.767 32.286 -99.200 -91.000 TRP6 39 1.020 0.174 43.381 33.284 -99.200 -91.000 PHE 50 1.000 0.158 43.868 26.912 -99.200 -91.000 PHE 52 1.000 5.088 45.437 34.009 -99.200 -91.000 HIS 54 0.900 5.207 50.104 26.265 -99.200 -91.000 PHE 58 1.000 -9.929 50.962 30.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bzyA1 PRO 1 HA -0.06 -0.04 0.21 -0.51 4.44 4.03 2bzyA1 PRO 1 HB2 -0.04 -0.01 -0.10 -0.04 2.28 2.09 2bzyA1 PRO 1 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.97 2bzyA1 PRO 1 HG2 -0.05 -0.03 0.03 -0.04 2.03 1.94 2bzyA1 PRO 1 HG3 -0.03 -0.01 0.02 -0.04 2.03 1.97 2bzyA1 PRO 1 HD2 -0.06 -0.00 0.04 -0.04 3.68 3.62 2bzyA1 PRO 1 HD3 -0.05 -0.00 0.04 -0.04 3.65 3.60 2bzyA1 VAL 2 H -0.13 0.19 0.11 -0.55 8.24 7.86 2bzyA1 VAL 2 HA -0.09 0.23 0.92 -0.75 4.13 4.43 2bzyA1 VAL 2 HB 0.01 0.01 0.13 -0.04 2.12 2.23 2bzyA1 VAL 2 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.68 2bzyA1 VAL 2 HG23 -0.03 -0.02 -0.18 -0.04 0.95 0.68 2bzyA1 PHE 3 H 0.12 0.24 0.19 -0.55 8.34 8.34 2bzyA1 PHE 3 HA 0.00 0.17 0.90 -0.75 4.62 4.94 2bzyA1 PHE 3 HB2 0.00 -0.03 0.12 -0.04 3.15 3.20 2bzyA1 PHE 3 HB3 0.00 0.04 -0.02 -0.04 3.06 3.04 2bzyA1 PHE 3 HD2 0.00 -0.00 0.01 -0.04 7.28 7.25 2bzyA1 PHE 3 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 2bzyA1 PHE 3 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 2bzyA1 ALA 4 H 0.13 0.26 0.17 -0.55 8.40 8.41 2bzyA1 ALA 4 HA 0.07 0.19 0.81 -0.75 4.34 4.65 2bzyA1 ALA 4 HB3 0.03 0.01 -0.06 -0.04 1.41 1.35 2bzyA1 LYS 5 H 0.04 0.23 0.14 -0.55 8.42 8.26 2bzyA1 LYS 5 HA 0.04 0.19 1.01 -0.75 4.32 4.81 2bzyA1 LYS 5 HB2 0.03 -0.03 -0.02 -0.04 1.87 1.80 2bzyA1 LYS 5 HB3 0.02 0.05 -0.09 -0.04 1.79 1.72 2bzyA1 LYS 5 HG2 0.02 -0.01 0.07 -0.04 1.46 1.50 2bzyA1 LYS 5 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 2bzyA1 LYS 5 HD2 0.01 0.03 -0.05 -0.04 1.69 1.64 2bzyA1 LYS 5 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 2bzyA1 LYS 5 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.89 2bzyA1 LYS 5 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 2bzyA1 ALA 6 H 0.02 0.15 0.10 -0.55 8.40 8.13 2bzyA1 ALA 6 HA 0.01 0.03 0.48 -0.75 4.34 4.11 2bzyA1 ALA 6 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2bzyA1 ILE 7 H 0.01 0.15 0.25 -0.55 8.25 8.10 2bzyA1 ILE 7 HA 0.01 0.19 0.83 -0.75 4.18 4.45 2bzyA1 ILE 7 HB 0.01 -0.01 0.14 -0.04 1.89 1.99 2bzyA1 ILE 7 HG12 0.01 -0.03 0.11 -0.04 1.49 1.54 2bzyA1 ILE 7 HG13 0.01 0.02 -0.22 -0.04 1.21 0.97 2bzyA1 ILE 7 HG23 0.01 0.07 -0.04 -0.04 0.93 0.93 2bzyA1 ILE 7 HD13 0.01 -0.00 0.01 -0.04 0.88 0.85 2bzyA1 GLN 8 H 0.01 0.05 -0.03 -0.55 8.47 7.95 2bzyA1 GLN 8 HA 0.00 0.10 0.59 -0.75 4.36 4.30 2bzyA1 GLN 8 HB2 0.00 0.07 -0.18 -0.04 2.15 2.01 2bzyA1 GLN 8 HB3 0.01 -0.05 0.01 -0.04 2.02 1.95 2bzyA1 GLN 8 HG2 0.00 0.28 -0.19 -0.04 2.40 2.45 2bzyA1 GLN 8 HG3 0.00 -0.03 0.09 -0.04 2.39 2.41 2bzyA1 GLN 8 HE21 0.00 -0.04 0.00 -0.04 6.97 6.90 2bzyA1 GLN 8 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2bzyA1 LYS 9 H 0.00 0.12 0.07 -0.55 8.42 8.06 2bzyA1 LYS 9 HA 0.00 0.02 0.35 -0.75 4.32 3.95 2bzyA1 LYS 9 HB2 0.00 0.01 0.10 -0.04 1.87 1.94 2bzyA1 LYS 9 HB3 0.00 -0.00 0.06 -0.04 1.79 1.80 2bzyA1 LYS 9 HG2 0.00 -0.02 -0.29 -0.04 1.46 1.12 2bzyA1 LYS 9 HG3 0.00 0.00 0.01 -0.04 1.46 1.43 2bzyA1 LYS 9 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 2bzyA1 LYS 9 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 2bzyA1 LYS 9 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.86 2bzyA1 LYS 9 HE3 0.00 0.02 -0.03 -0.04 2.99 2.93 2bzyA1 ARG 10 H 0.00 0.23 0.16 -0.55 8.46 8.31 2bzyA1 ARG 10 HA 0.00 0.07 0.70 -0.75 4.34 4.37 2bzyA1 ARG 10 HB2 0.01 0.05 0.07 -0.04 1.90 1.99 2bzyA1 ARG 10 HB3 0.01 0.05 -0.17 -0.04 1.80 1.65 2bzyA1 ARG 10 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.58 2bzyA1 ARG 10 HG3 0.01 -0.04 -0.08 -0.04 1.67 1.51 2bzyA1 ARG 10 HD2 0.01 0.06 -0.40 -0.04 3.22 2.85 2bzyA1 ARG 10 HD3 0.01 0.01 -0.07 -0.04 3.22 3.12 2bzyA1 VAL 11 H 0.01 0.20 0.13 -0.55 8.24 8.02 2bzyA1 VAL 11 HA 0.01 0.22 0.90 -0.75 4.13 4.50 2bzyA1 VAL 11 HB 0.01 0.04 0.14 -0.04 2.12 2.27 2bzyA1 VAL 11 HG13 0.01 -0.08 -0.07 -0.04 0.97 0.78 2bzyA1 VAL 11 HG23 0.00 0.00 -0.09 -0.04 0.95 0.82 2bzyA1 PRO 12 HA 0.01 0.11 0.39 -0.51 4.44 4.43 2bzyA1 PRO 12 HB2 0.01 0.02 0.18 -0.04 2.28 2.44 2bzyA1 PRO 12 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2bzyA1 PRO 12 HG2 0.01 0.03 -0.03 -0.04 2.03 2.00 2bzyA1 PRO 12 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2bzyA1 PRO 12 HD2 0.01 0.07 0.22 -0.04 3.68 3.93 2bzyA1 PRO 12 HD3 0.01 0.19 0.20 -0.04 3.65 4.00 2bzyA1 CYS 13 H 0.01 0.17 -0.86 -0.55 8.50 7.28 2bzyA1 CYS 13 HA 0.02 0.16 0.92 -0.75 4.58 4.93 2bzyA1 CYS 13 HB2 0.02 -0.03 0.04 -0.04 2.97 2.95 2bzyA1 CYS 13 HB3 0.03 0.04 -0.07 -0.04 2.97 2.93 2bzyA1 ALA 14 H 0.03 0.18 0.12 -0.55 8.40 8.18 2bzyA1 ALA 14 HA 0.06 0.16 0.84 -0.75 4.34 4.64 2bzyA1 ALA 14 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 2bzyA1 TYR 15 H 0.16 0.17 0.15 -0.55 8.29 8.22 2bzyA1 TYR 15 HA -0.00 0.17 0.86 -0.75 4.56 4.83 2bzyA1 TYR 15 HB2 -0.00 0.04 -0.03 -0.04 3.06 3.03 2bzyA1 TYR 15 HB3 0.00 -0.01 0.13 -0.04 2.98 3.06 2bzyA1 TYR 15 HD2 0.00 -0.01 -0.06 -0.04 7.15 7.03 2bzyA1 TYR 15 HE2 0.00 0.01 -0.06 -0.04 6.85 6.77 2bzyA1 ASP 16 H -0.30 0.24 0.13 -0.55 8.40 7.92 2bzyA1 ASP 16 HA -0.22 0.14 0.80 -0.75 4.63 4.60 2bzyA1 ASP 16 HB2 -0.12 0.08 0.07 -0.04 2.71 2.69 2bzyA1 ASP 16 HB3 -0.19 0.05 0.26 -0.04 2.70 2.77 2bzyA1 LYS 17 H -0.30 0.26 0.12 -0.55 8.42 7.95 2bzyA1 LYS 17 HA -0.50 0.13 0.38 -0.75 4.32 3.58 2bzyA1 LYS 17 HB2 0.03 0.04 0.13 -0.04 1.87 2.02 2bzyA1 LYS 17 HB3 0.04 0.02 0.09 -0.04 1.79 1.90 2bzyA1 LYS 17 HG2 -0.06 -0.03 0.10 -0.04 1.46 1.43 2bzyA1 LYS 17 HG3 -0.04 0.02 -0.14 -0.04 1.46 1.26 2bzyA1 LYS 17 HD2 0.03 0.02 0.00 -0.04 1.69 1.70 2bzyA1 LYS 17 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 2bzyA1 LYS 17 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2bzyA1 LYS 17 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2bzyA1 THR 18 H -0.14 -0.03 -0.42 -0.55 8.28 7.14 2bzyA1 THR 18 HA -0.04 0.28 0.86 -0.75 4.39 4.75 2bzyA1 THR 18 HB -0.02 -0.01 0.12 -0.04 4.32 4.37 2bzyA1 THR 18 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.10 2bzyA1 ALA 19 H -0.14 0.33 -0.16 -0.55 8.40 7.88 2bzyA1 ALA 19 HA -0.01 0.09 0.82 -0.75 4.34 4.49 2bzyA1 ALA 19 HB3 -0.07 0.01 0.07 -0.04 1.41 1.37 2bzyA1 LEU 20 H 0.07 0.78 0.31 -0.55 8.37 8.99 2bzyA1 LEU 20 HA 0.04 0.08 0.45 -0.75 4.35 4.17 2bzyA1 LEU 20 HB2 0.14 -0.14 -0.25 -0.04 1.64 1.34 2bzyA1 LEU 20 HB3 0.18 0.04 -0.20 -0.04 1.64 1.62 2bzyA1 LEU 20 HG -0.03 0.05 -0.52 -0.04 1.64 1.11 2bzyA1 LEU 20 HD13 0.03 -0.03 -0.25 -0.04 0.93 0.64 2bzyA1 LEU 20 HD23 -0.01 0.01 -0.42 -0.04 0.89 0.42 2bzyA1 ALA 21 H 0.02 0.14 0.10 -0.55 8.40 8.12 2bzyA1 ALA 21 HA -0.00 0.05 0.47 -0.75 4.34 4.11 2bzyA1 ALA 21 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 2bzyA1 LEU 22 H -0.02 0.18 0.15 -0.55 8.37 8.13 2bzyA1 LEU 22 HA -0.04 0.19 1.03 -0.75 4.35 4.78 2bzyA1 LEU 22 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.55 2bzyA1 LEU 22 HB3 -0.05 0.05 -0.12 -0.04 1.64 1.48 2bzyA1 LEU 22 HG -0.10 0.15 -0.37 -0.04 1.64 1.28 2bzyA1 LEU 22 HD13 -0.22 -0.00 -0.16 -0.04 0.93 0.51 2bzyA1 LEU 22 HD23 -0.19 0.05 -0.32 -0.04 0.89 0.39 2bzyA1 GLU 23 H -0.02 0.19 0.13 -0.55 8.60 8.36 2bzyA1 GLU 23 HA 0.00 0.18 0.89 -0.75 4.29 4.60 2bzyA1 GLU 23 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.06 2bzyA1 GLU 23 HB3 0.00 0.08 0.01 -0.04 1.99 2.04 2bzyA1 GLU 23 HG2 0.00 -0.03 -0.21 -0.04 2.34 2.07 2bzyA1 GLU 23 HG3 0.00 0.01 -0.04 -0.04 2.34 2.27 2bzyA1 VAL 24 H 0.00 0.13 0.12 -0.55 8.24 7.94 2bzyA1 VAL 24 HA -0.01 0.08 0.44 -0.75 4.13 3.89 2bzyA1 VAL 24 HB -0.00 -0.02 0.16 -0.04 2.12 2.21 2bzyA1 VAL 24 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 2bzyA1 VAL 24 HG23 -0.01 0.02 0.06 -0.04 0.95 0.98 2bzyA1 GLY 25 H -0.01 0.19 0.20 -0.55 8.43 8.27 2bzyA1 GLY 25 HA2 0.02 -0.00 0.35 -0.51 4.01 3.87 2bzyA1 GLY 25 HA3 0.01 0.16 0.78 -0.51 4.01 4.45 2bzyA1 ASP 26 H -0.00 0.51 -0.24 -0.55 8.40 8.12 2bzyA1 ASP 26 HA 0.02 -0.04 0.39 -0.75 4.63 4.25 2bzyA1 ASP 26 HB2 -0.02 0.13 0.18 -0.04 2.71 2.95 2bzyA1 ASP 26 HB3 -0.02 0.03 -0.04 -0.04 2.70 2.63 2bzyA1 ILE 27 H 0.04 0.07 0.20 -0.55 8.25 8.01 2bzyA1 ILE 27 HA 0.13 0.15 0.77 -0.75 4.18 4.48 2bzyA1 ILE 27 HB 0.05 -0.07 0.19 -0.04 1.89 2.02 2bzyA1 ILE 27 HG12 0.08 0.05 0.07 -0.04 1.49 1.64 2bzyA1 ILE 27 HG13 0.05 -0.03 0.05 -0.04 1.21 1.24 2bzyA1 ILE 27 HG23 0.10 -0.01 -0.15 -0.04 0.93 0.84 2bzyA1 ILE 27 HD13 0.24 0.02 0.02 -0.04 0.88 1.12 2bzyA1 VAL 28 H 0.09 0.19 0.10 -0.55 8.24 8.07 2bzyA1 VAL 28 HA 0.01 0.32 1.06 -0.75 4.13 4.78 2bzyA1 VAL 28 HB -0.02 -0.03 -0.02 -0.04 2.12 2.00 2bzyA1 VAL 28 HG13 -0.15 -0.01 -0.47 -0.04 0.97 0.30 2bzyA1 VAL 28 HG23 -0.16 0.04 -0.31 -0.04 0.95 0.49 2bzyA1 LYS 29 H 0.05 0.73 0.29 -0.55 8.42 8.94 2bzyA1 LYS 29 HA 0.08 0.10 0.59 -0.75 4.32 4.34 2bzyA1 LYS 29 HB2 0.05 0.01 0.10 -0.04 1.87 1.99 2bzyA1 LYS 29 HB3 0.06 -0.01 0.27 -0.04 1.79 2.06 2bzyA1 LYS 29 HG2 0.05 -0.02 -0.19 -0.04 1.46 1.26 2bzyA1 LYS 29 HG3 0.04 0.02 -0.02 -0.04 1.46 1.46 2bzyA1 LYS 29 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 2bzyA1 LYS 29 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 2bzyA1 LYS 29 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.92 2bzyA1 LYS 29 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2bzyA1 VAL 30 H 0.13 0.27 0.14 -0.55 8.24 8.24 2bzyA1 VAL 30 HA 0.25 0.07 0.93 -0.75 4.13 4.63 2bzyA1 VAL 30 HB 0.53 -0.02 -0.08 -0.04 2.12 2.52 2bzyA1 VAL 30 HG13 0.22 0.03 0.06 -0.04 0.97 1.24 2bzyA1 VAL 30 HG23 0.05 0.02 -0.18 -0.04 0.95 0.80 2bzyA1 THR 31 H 0.12 0.43 0.40 -0.55 8.28 8.69 2bzyA1 THR 31 HA 0.02 0.14 0.70 -0.75 4.39 4.49 2bzyA1 THR 31 HB 0.05 0.02 -0.03 -0.04 4.32 4.32 2bzyA1 THR 31 HG23 0.05 0.04 -0.20 -0.04 1.22 1.07 2bzyA1 ARG 32 H -0.00 0.47 0.22 -0.55 8.46 8.60 2bzyA1 ARG 32 HA -0.12 0.12 0.59 -0.75 4.34 4.17 2bzyA1 ARG 32 HB2 -0.03 0.14 -0.17 -0.04 1.90 1.79 2bzyA1 ARG 32 HB3 -0.03 -0.07 0.04 -0.04 1.80 1.70 2bzyA1 ARG 32 HG2 -0.10 -0.06 -0.02 -0.04 1.67 1.45 2bzyA1 ARG 32 HG3 -0.05 0.04 0.02 -0.04 1.67 1.63 2bzyA1 ARG 32 HD2 -0.03 -0.06 -0.11 -0.04 3.22 2.97 2bzyA1 ARG 32 HD3 -0.03 -0.01 -0.07 -0.04 3.22 3.06 2bzyA1 MET 33 H -0.29 0.22 0.05 -0.55 8.47 7.90 2bzyA1 MET 33 HA -0.62 0.12 0.98 -0.75 4.52 4.25 2bzyA1 MET 33 HB2 -2.11 0.06 -0.05 -0.04 2.15 0.01 2bzyA1 MET 33 HB3 -1.93 0.04 -0.06 -0.04 2.03 0.04 2bzyA1 MET 33 HG2 -0.56 -0.00 -0.11 -0.04 2.63 1.91 2bzyA1 MET 33 HG3 -0.50 -0.02 0.12 -0.04 2.56 2.12 2bzyA1 MET 33 HE3 -0.53 0.01 -0.06 -0.04 2.10 1.48 2bzyA1 ASN 34 H 0.02 0.31 0.07 -0.55 8.53 8.38 2bzyA1 ASN 34 HA -0.03 0.11 0.52 -0.75 4.76 4.61 2bzyA1 ASN 34 HB2 0.12 -0.06 -0.10 -0.04 2.88 2.80 2bzyA1 ASN 34 HB3 0.04 0.01 0.10 -0.04 2.79 2.90 2bzyA1 ASN 34 HD21 0.03 -0.05 0.05 -0.04 7.03 7.02 2bzyA1 ASN 34 HD22 0.06 0.09 0.12 -0.04 7.74 7.96 2bzyA1 ILE 35 H 0.03 0.21 0.13 -0.55 8.25 8.07 2bzyA1 ILE 35 HA 0.14 0.14 0.48 -0.75 4.18 4.18 2bzyA1 ILE 35 HB 0.02 0.04 0.11 -0.04 1.89 2.02 2bzyA1 ILE 35 HG12 0.05 -0.02 0.18 -0.04 1.49 1.66 2bzyA1 ILE 35 HG13 0.05 0.02 0.11 -0.04 1.21 1.35 2bzyA1 ILE 35 HG23 0.02 -0.00 -0.03 -0.04 0.93 0.88 2bzyA1 ILE 35 HD13 0.01 0.00 0.04 -0.04 0.88 0.90 2bzyA1 ASN 36 H 0.13 -0.10 -1.37 -0.55 8.53 6.65 2bzyA1 ASN 36 HA 0.08 0.18 0.74 -0.75 4.76 5.01 2bzyA1 ASN 36 HB2 0.05 -0.03 0.11 -0.04 2.88 2.98 2bzyA1 ASN 36 HB3 0.04 0.03 0.13 -0.04 2.79 2.95 2bzyA1 ASN 36 HD21 0.02 0.04 -0.04 -0.04 7.03 7.00 2bzyA1 ASN 36 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.71 2bzyA1 GLY 37 H 0.18 0.21 -0.24 -0.55 8.43 8.03 2bzyA1 GLY 37 HA2 0.08 -0.00 0.36 -0.51 4.01 3.94 2bzyA1 GLY 37 HA3 0.02 0.04 0.29 -0.51 4.01 3.84 2bzyA1 GLN 38 H 0.04 0.40 0.39 -0.55 8.47 8.75 2bzyA1 GLN 38 HA -0.16 0.22 1.13 -0.75 4.36 4.80 2bzyA1 GLN 38 HB2 -0.02 -0.01 0.13 -0.04 2.15 2.20 2bzyA1 GLN 38 HB3 -0.10 0.01 0.06 -0.04 2.02 1.95 2bzyA1 GLN 38 HG2 -0.13 -0.02 -0.27 -0.04 2.40 1.94 2bzyA1 GLN 38 HG3 -0.06 -0.01 -0.05 -0.04 2.39 2.23 2bzyA1 GLN 38 HE21 -0.05 0.00 -0.13 -0.04 6.97 6.75 2bzyA1 GLN 38 HE22 -0.05 0.00 -0.07 -0.04 7.69 7.53 2bzyA1 TRP 39 H -0.37 0.74 0.46 -0.55 7.97 8.25 2bzyA1 TRP 39 HA -0.19 0.02 0.94 -0.75 4.62 4.64 2bzyA1 TRP 39 HB2 -1.21 -0.00 0.02 -0.04 3.23 1.99 2bzyA1 TRP 39 HB3 -0.28 0.10 0.10 -0.04 3.23 3.11 2bzyA1 TRP 39 HD1 -0.02 0.01 -0.67 -0.04 7.22 6.50 2bzyA1 TRP 39 HE1 0.04 0.15 -0.17 -0.04 10.20 10.18 2bzyA1 TRP 39 HE3 0.27 0.01 -0.09 -0.04 7.59 7.74 2bzyA1 TRP 39 HZ2 -0.30 0.00 -0.06 -0.04 7.44 7.05 2bzyA1 TRP 39 HZ3 0.13 0.00 -0.06 -0.04 7.13 7.16 2bzyA1 TRP 39 HH2 -0.06 0.01 -0.03 -0.04 7.19 7.07 2bzyA1 GLU 40 H 0.03 0.64 0.39 -0.55 8.60 9.11 2bzyA1 GLU 40 HA 0.10 0.36 1.07 -0.75 4.29 5.07 2bzyA1 GLU 40 HB2 0.03 -0.00 0.01 -0.04 2.09 2.08 2bzyA1 GLU 40 HB3 0.02 -0.06 0.21 -0.04 1.99 2.12 2bzyA1 GLU 40 HG2 0.07 -0.07 -0.15 -0.04 2.34 2.15 2bzyA1 GLU 40 HG3 0.07 0.10 0.06 -0.04 2.34 2.52 2bzyA1 GLY 41 H 0.31 0.56 0.35 -0.55 8.43 9.11 2bzyA1 GLY 41 HA2 0.19 0.02 0.77 -0.51 4.01 4.48 2bzyA1 GLY 41 HA3 0.37 -0.01 0.29 -0.51 4.01 4.15 2bzyA1 GLU 42 H 0.09 0.43 0.25 -0.55 8.60 8.83 2bzyA1 GLU 42 HA 0.06 0.19 0.68 -0.75 4.29 4.46 2bzyA1 GLU 42 HB2 0.04 0.18 -0.37 -0.04 2.09 1.90 2bzyA1 GLU 42 HB3 0.06 -0.07 -0.17 -0.04 1.99 1.77 2bzyA1 GLU 42 HG2 0.05 -0.03 -0.03 -0.04 2.34 2.29 2bzyA1 GLU 42 HG3 0.04 -0.07 -0.18 -0.04 2.34 2.10 2bzyA1 VAL 43 H 0.02 0.61 0.15 -0.55 8.24 8.47 2bzyA1 VAL 43 HA 0.02 0.19 0.90 -0.75 4.13 4.47 2bzyA1 VAL 43 HB -0.02 0.08 -0.06 -0.04 2.12 2.09 2bzyA1 VAL 43 HG13 -0.01 -0.01 0.00 -0.04 0.97 0.91 2bzyA1 VAL 43 HG23 0.00 -0.04 -0.04 -0.04 0.95 0.84 2bzyA1 ASN 44 H 0.02 0.18 0.10 -0.55 8.53 8.28 2bzyA1 ASN 44 HA 0.01 0.04 0.35 -0.75 4.76 4.41 2bzyA1 ASN 44 HB2 0.01 0.21 0.22 -0.04 2.88 3.29 2bzyA1 ASN 44 HB3 0.01 -0.05 0.26 -0.04 2.79 2.97 2bzyA1 ASN 44 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 2bzyA1 ASN 44 HD22 0.01 0.03 -0.05 -0.04 7.74 7.69 2bzyA1 GLY 45 H 0.02 0.10 0.25 -0.55 8.43 8.25 2bzyA1 GLY 45 HA2 0.02 0.18 0.65 -0.51 4.01 4.34 2bzyA1 GLY 45 HA3 0.02 -0.02 0.35 -0.51 4.01 3.84 2bzyA1 ARG 46 H 0.02 0.23 0.04 -0.55 8.46 8.20 2bzyA1 ARG 46 HA 0.03 0.10 0.77 -0.75 4.34 4.49 2bzyA1 ARG 46 HB2 0.03 0.10 0.02 -0.04 1.90 2.01 2bzyA1 ARG 46 HB3 0.03 -0.04 0.09 -0.04 1.80 1.84 2bzyA1 ARG 46 HG2 0.02 0.17 0.32 -0.04 1.67 2.15 2bzyA1 ARG 46 HG3 0.02 -0.03 0.13 -0.04 1.67 1.75 2bzyA1 ARG 46 HD2 0.03 0.01 0.06 -0.04 3.22 3.27 2bzyA1 ARG 46 HD3 0.02 -0.08 0.09 -0.04 3.22 3.21 2bzyA1 LYS 47 H 0.04 0.14 0.26 -0.55 8.42 8.31 2bzyA1 LYS 47 HA 0.06 0.23 0.98 -0.75 4.32 4.84 2bzyA1 LYS 47 HB2 0.04 -0.01 -0.01 -0.04 1.87 1.85 2bzyA1 LYS 47 HB3 0.05 0.02 0.08 -0.04 1.79 1.90 2bzyA1 LYS 47 HG2 0.03 -0.02 0.13 -0.04 1.46 1.56 2bzyA1 LYS 47 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 2bzyA1 LYS 47 HD2 0.04 -0.02 -0.16 -0.04 1.69 1.51 2bzyA1 LYS 47 HD3 0.03 0.07 -0.36 -0.04 1.68 1.37 2bzyA1 LYS 47 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.89 2bzyA1 LYS 47 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.92 2bzyA1 GLY 48 H 0.10 0.48 0.38 -0.55 8.43 8.84 2bzyA1 GLY 48 HA2 0.05 0.06 0.34 -0.51 4.01 3.94 2bzyA1 GLY 48 HA3 0.07 0.06 0.35 -0.51 4.01 3.98 2bzyA1 LEU 49 H 0.05 0.63 0.47 -0.55 8.37 8.97 2bzyA1 LEU 49 HA 0.05 0.29 1.10 -0.75 4.35 5.04 2bzyA1 LEU 49 HB2 -0.00 -0.00 0.07 -0.04 1.64 1.66 2bzyA1 LEU 49 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.55 2bzyA1 LEU 49 HG 0.01 0.01 -0.04 -0.04 1.64 1.57 2bzyA1 LEU 49 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2bzyA1 LEU 49 HD23 0.00 0.02 -0.13 -0.04 0.89 0.74 2bzyA1 PHE 50 H -0.27 0.60 0.38 -0.55 8.34 8.50 2bzyA1 PHE 50 HA -0.10 0.09 0.53 -0.75 4.62 4.38 2bzyA1 PHE 50 HB2 -0.11 0.06 0.06 -0.04 3.15 3.11 2bzyA1 PHE 50 HB3 -0.03 0.10 -0.26 -0.04 3.06 2.83 2bzyA1 PHE 50 HD2 -0.00 0.13 -0.46 -0.04 7.28 6.91 2bzyA1 PHE 50 HE2 0.13 -0.03 -0.42 -0.04 7.38 7.02 2bzyA1 PHE 50 HZ 0.42 -0.01 -0.25 -0.04 7.32 7.44 2bzyA1 PRO 51 HA -0.40 0.17 0.67 -0.51 4.44 4.37 2bzyA1 PRO 51 HB2 -0.03 -0.04 0.04 -0.04 2.28 2.21 2bzyA1 PRO 51 HB3 -0.26 0.06 0.08 -0.04 2.02 1.86 2bzyA1 PRO 51 HG2 -0.36 0.07 0.06 -0.04 2.03 1.77 2bzyA1 PRO 51 HG3 -0.18 0.04 0.02 -0.04 2.03 1.88 2bzyA1 PRO 51 HD2 -0.21 0.13 0.20 -0.04 3.68 3.76 2bzyA1 PRO 51 HD3 -0.09 0.17 0.22 -0.04 3.65 3.91 2bzyA1 PHE 52 H -0.91 0.35 0.26 -0.55 8.34 7.49 2bzyA1 PHE 52 HA -0.55 0.07 0.28 -0.75 4.62 3.67 2bzyA1 PHE 52 HB2 -1.64 0.04 0.06 -0.04 3.15 1.56 2bzyA1 PHE 52 HB3 -3.49 0.03 0.11 -0.04 3.06 -0.32 2bzyA1 PHE 52 HD2 -0.52 0.10 -0.14 -0.04 7.28 6.68 2bzyA1 PHE 52 HE2 -0.08 -0.02 0.01 -0.04 7.38 7.26 2bzyA1 PHE 52 HZ -0.05 -0.01 0.02 -0.04 7.32 7.23 2bzyA1 THR 53 H -0.70 0.02 -0.34 -0.55 8.28 6.71 2bzyA1 THR 53 HA 0.03 0.10 0.32 -0.75 4.39 4.08 2bzyA1 THR 53 HB -0.15 0.03 0.07 -0.04 4.32 4.23 2bzyA1 THR 53 HG23 -0.36 -0.01 0.04 -0.04 1.22 0.84 2bzyA1 HIS 54 H 0.15 0.47 -0.60 -0.55 8.41 7.89 2bzyA1 HIS 54 HA -0.05 0.18 0.83 -0.75 4.63 4.84 2bzyA1 HIS 54 HB2 0.00 0.12 0.01 -0.04 3.26 3.35 2bzyA1 HIS 54 HB3 -0.05 -0.05 0.10 -0.04 3.20 3.15 2bzyA1 HIS 54 HD2 -0.04 -0.01 -0.00 -0.04 6.97 6.87 2bzyA1 HIS 54 HE1 -0.08 -0.03 -0.04 -0.04 7.75 7.55 2bzyA1 VAL 55 H 0.04 0.59 -0.12 -0.55 8.24 8.21 2bzyA1 VAL 55 HA -0.03 0.16 0.85 -0.75 4.13 4.36 2bzyA1 VAL 55 HB 0.02 -0.02 -0.09 -0.04 2.12 1.99 2bzyA1 VAL 55 HG13 -0.17 -0.01 -0.33 -0.04 0.97 0.42 2bzyA1 VAL 55 HG23 0.25 -0.01 -0.10 -0.04 0.95 1.06 2bzyA1 LYS 56 H -0.10 0.23 0.08 -0.55 8.42 8.06 2bzyA1 LYS 56 HA -0.01 0.17 0.92 -0.75 4.32 4.65 2bzyA1 LYS 56 HB2 -0.07 -0.00 -0.08 -0.04 1.87 1.67 2bzyA1 LYS 56 HB3 -0.18 -0.03 0.08 -0.04 1.79 1.62 2bzyA1 LYS 56 HG2 -0.09 0.12 -0.20 -0.04 1.46 1.25 2bzyA1 LYS 56 HG3 -0.03 -0.00 0.03 -0.04 1.46 1.42 2bzyA1 LYS 56 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.55 2bzyA1 LYS 56 HD3 -0.07 -0.02 -0.04 -0.04 1.68 1.50 2bzyA1 LYS 56 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2bzyA1 LYS 56 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 2bzyA1 ILE 57 H 0.06 0.14 0.04 -0.55 8.25 7.94 2bzyA1 ILE 57 HA 0.05 0.02 0.48 -0.75 4.18 3.98 2bzyA1 ILE 57 HB 0.10 -0.01 0.06 -0.04 1.89 2.00 2bzyA1 ILE 57 HG12 0.23 0.01 0.00 -0.04 1.49 1.68 2bzyA1 ILE 57 HG13 0.30 -0.00 -0.02 -0.04 1.21 1.44 2bzyA1 ILE 57 HG23 0.12 0.06 -0.03 -0.04 0.93 1.04 2bzyA1 ILE 57 HD13 0.29 -0.03 0.01 -0.04 0.88 1.11 2bzyA1 PHE 58 H 0.20 0.07 0.18 -0.55 8.34 8.24 2bzyA1 PHE 58 HA 0.03 0.08 0.41 -0.75 4.62 4.38 2bzyA1 PHE 58 HB2 0.03 -0.05 0.07 -0.04 3.15 3.16 2bzyA1 PHE 58 HB3 0.02 0.04 -0.07 -0.04 3.06 3.01 2bzyA1 PHE 58 HD2 0.03 0.00 0.06 -0.04 7.28 7.33 2bzyA1 PHE 58 HE2 0.02 -0.03 0.04 -0.04 7.38 7.37 2bzyA1 PHE 58 HZ 0.01 0.00 0.03 -0.04 7.32 7.33 2bzyA1 ASP 59 H 0.16 0.22 0.07 -0.55 8.40 8.30 2bzyA1 ASP 59 HA 0.08 0.17 0.81 -0.75 4.63 4.94 2bzyA1 ASP 59 HB2 0.05 0.05 -0.02 -0.04 2.71 2.75 2bzyA1 ASP 59 HB3 0.06 0.10 0.07 -0.04 2.70 2.88 2bzyA1 PRO 60 HA 0.03 0.05 0.35 -0.51 4.44 4.36 2bzyA1 PRO 60 HB2 0.02 -0.01 0.02 -0.04 2.28 2.27 2bzyA1 PRO 60 HB3 0.02 0.02 0.07 -0.04 2.02 2.08 2bzyA1 PRO 60 HG2 0.03 0.03 0.06 -0.04 2.03 2.11 2bzyA1 PRO 60 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 2bzyA1 PRO 60 HD2 0.05 0.07 0.19 -0.04 3.68 3.94 2bzyA1 PRO 60 HD3 0.08 0.35 0.14 -0.04 3.65 4.18 2bzyA1 GLN 61 H 0.04 0.04 -0.52 -0.55 8.47 7.48 2bzyA1 GLN 61 HA 0.02 0.09 0.63 -0.75 4.36 4.35 2bzyA1 GLN 61 HB2 0.02 -0.04 0.09 -0.04 2.15 2.18 2bzyA1 GLN 61 HB3 0.02 0.02 0.14 -0.04 2.02 2.17 2bzyA1 GLN 61 HG2 0.01 -0.02 0.01 -0.04 2.40 2.37 2bzyA1 GLN 61 HG3 0.01 0.01 0.00 -0.04 2.39 2.38 2bzyA1 GLN 61 HE21 0.01 -0.01 -0.10 -0.04 6.97 6.83 2bzyA1 GLN 61 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 2bzyA1 ASN 62 H 0.03 0.30 -0.05 -0.55 8.53 8.27 2bzyA1 ASN 62 HA 0.03 -0.08 0.18 -0.75 4.76 4.14 2bzyA1 ASN 62 HB2 0.02 -0.15 -0.49 -0.04 2.88 2.22 2bzyA1 ASN 62 HB3 0.03 0.22 0.29 -0.04 2.79 3.29 2bzyA1 ASN 62 HD21 0.02 -0.06 0.01 -0.04 7.03 6.95 2bzyA1 ASN 62 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.70