============================================================================= 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. TRP 6 1.040 12.635 43.116 0.670 -99.200 -91.000 TRP6 6 1.020 12.313 43.900 2.882 -99.200 -91.000 TRP 42 1.040 14.353 4.108 -7.410 -99.200 -91.000 TRP6 42 1.020 13.737 3.663 -5.174 -99.200 -91.000 PHE 53 1.000 15.136 12.146 10.144 -99.200 -91.000 TYR 59 0.840 15.469 8.826 -9.636 -99.200 -91.000 HIS 69 0.900 24.184 30.718 -13.882 -99.200 -91.000 PHE 99 1.000 24.959 38.892 6.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bpyB1 PRO 1 HA 0.03 -0.10 0.18 -0.51 4.44 4.04 2bpyB1 PRO 1 HB2 0.03 0.04 -0.13 -0.04 2.28 2.17 2bpyB1 PRO 1 HB3 0.03 -0.03 0.04 -0.04 2.02 2.02 2bpyB1 PRO 1 HG2 0.02 -0.02 -0.07 -0.04 2.03 1.91 2bpyB1 PRO 1 HG3 0.04 -0.02 -0.02 -0.04 2.03 1.99 2bpyB1 PRO 1 HD2 0.06 0.04 0.03 -0.04 3.68 3.77 2bpyB1 PRO 1 HD3 0.07 -0.01 0.04 -0.04 3.65 3.71 2bpyB1 GLN 2 H 0.02 0.14 0.11 -0.55 8.47 8.20 2bpyB1 GLN 2 HA 0.02 0.18 0.81 -0.75 4.36 4.61 2bpyB1 GLN 2 HB2 0.02 0.03 0.04 -0.04 2.15 2.20 2bpyB1 GLN 2 HB3 0.03 -0.04 0.12 -0.04 2.02 2.09 2bpyB1 GLN 2 HG2 0.04 -0.05 -0.28 -0.04 2.40 2.08 2bpyB1 GLN 2 HG3 0.03 0.04 0.01 -0.04 2.39 2.43 2bpyB1 GLN 2 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.91 2bpyB1 GLN 2 HE22 0.02 0.04 -0.02 -0.04 7.69 7.69 2bpyB1 ILE 3 H 0.02 0.25 0.10 -0.55 8.25 8.06 2bpyB1 ILE 3 HA 0.03 0.13 0.97 -0.75 4.18 4.56 2bpyB1 ILE 3 HB 0.00 -0.01 0.09 -0.04 1.89 1.94 2bpyB1 ILE 3 HG12 0.02 0.03 -0.15 -0.04 1.49 1.36 2bpyB1 ILE 3 HG13 0.01 -0.03 -0.52 -0.04 1.21 0.63 2bpyB1 ILE 3 HG23 0.01 0.02 -0.06 -0.04 0.93 0.87 2bpyB1 ILE 3 HD13 0.01 0.00 -0.09 -0.04 0.88 0.75 2bpyB1 THR 4 H 0.07 0.13 0.13 -0.55 8.28 8.06 2bpyB1 THR 4 HA 0.00 0.14 0.72 -0.75 4.39 4.50 2bpyB1 THR 4 HB 0.22 -0.08 0.10 -0.04 4.32 4.52 2bpyB1 THR 4 HG23 0.17 0.02 -0.01 -0.04 1.22 1.36 2bpyB1 LEU 5 H -0.30 0.12 0.14 -0.55 8.37 7.79 2bpyB1 LEU 5 HA -0.08 0.39 0.85 -0.75 4.35 4.75 2bpyB1 LEU 5 HB2 -0.32 -0.03 0.10 -0.04 1.64 1.35 2bpyB1 LEU 5 HB3 -0.17 0.02 0.16 -0.04 1.64 1.61 2bpyB1 LEU 5 HG -0.11 -0.06 -0.12 -0.04 1.64 1.31 2bpyB1 LEU 5 HD13 -0.12 -0.01 0.03 -0.04 0.93 0.79 2bpyB1 LEU 5 HD23 -0.06 0.04 -0.11 -0.04 0.89 0.73 2bpyB1 TRP 6 H 0.02 0.08 -0.19 -0.55 7.97 7.33 2bpyB1 TRP 6 HA -0.01 0.08 0.44 -0.75 4.62 4.38 2bpyB1 TRP 6 HB2 -0.00 0.00 -0.00 -0.04 3.23 3.19 2bpyB1 TRP 6 HB3 -0.00 0.02 0.07 -0.04 3.23 3.27 2bpyB1 TRP 6 HD1 -0.00 -0.00 -0.00 -0.04 7.22 7.17 2bpyB1 TRP 6 HE1 0.00 0.01 0.01 -0.04 10.20 10.18 2bpyB1 TRP 6 HE3 -0.01 0.03 0.04 -0.04 7.59 7.61 2bpyB1 TRP 6 HZ2 -0.00 0.00 0.00 -0.04 7.44 7.40 2bpyB1 TRP 6 HZ3 -0.01 0.01 0.00 -0.04 7.13 7.09 2bpyB1 TRP 6 HH2 -0.01 0.00 -0.00 -0.04 7.19 7.14 2bpyB1 GLN 7 H 0.10 0.15 -0.27 -0.55 8.47 7.90 2bpyB1 GLN 7 HA 0.07 0.13 0.69 -0.75 4.36 4.49 2bpyB1 GLN 7 HB2 0.05 0.02 0.07 -0.04 2.15 2.25 2bpyB1 GLN 7 HB3 0.09 0.01 -0.07 -0.04 2.02 2.01 2bpyB1 GLN 7 HG2 0.06 0.11 -0.15 -0.04 2.40 2.38 2bpyB1 GLN 7 HG3 0.06 0.01 -0.04 -0.04 2.39 2.39 2bpyB1 GLN 7 HE21 0.17 -0.03 -0.06 -0.04 6.97 7.01 2bpyB1 GLN 7 HE22 0.10 0.05 -0.07 -0.04 7.69 7.73 2bpyB1 ARG 8 H 0.02 0.08 0.09 -0.55 8.46 8.10 2bpyB1 ARG 8 HA -0.01 0.13 0.46 -0.75 4.34 4.17 2bpyB1 ARG 8 HB2 0.01 -0.04 0.11 -0.04 1.90 1.94 2bpyB1 ARG 8 HB3 -0.00 0.01 -0.09 -0.04 1.80 1.68 2bpyB1 ARG 8 HG2 -0.01 0.05 0.01 -0.04 1.67 1.68 2bpyB1 ARG 8 HG3 0.00 -0.02 0.05 -0.04 1.67 1.67 2bpyB1 ARG 8 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 2bpyB1 ARG 8 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.12 2bpyB1 PRO 9 HA 0.01 0.16 0.55 -0.51 4.44 4.65 2bpyB1 PRO 9 HB2 -0.01 -0.04 0.22 -0.04 2.28 2.41 2bpyB1 PRO 9 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 2bpyB1 PRO 9 HG2 -0.02 -0.06 0.20 -0.04 2.03 2.12 2bpyB1 PRO 9 HG3 -0.03 0.07 0.16 -0.04 2.03 2.19 2bpyB1 PRO 9 HD2 -0.02 0.01 0.20 -0.04 3.68 3.82 2bpyB1 PRO 9 HD3 -0.03 0.23 0.23 -0.04 3.65 4.04 2bpyB1 LEU 10 H 0.01 0.46 0.13 -0.55 8.37 8.42 2bpyB1 LEU 10 HA -0.00 0.24 0.83 -0.75 4.35 4.67 2bpyB1 LEU 10 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 2bpyB1 LEU 10 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.58 2bpyB1 LEU 10 HG 0.00 -0.02 -0.18 -0.04 1.64 1.41 2bpyB1 LEU 10 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2bpyB1 LEU 10 HD23 -0.00 -0.01 -0.25 -0.04 0.89 0.59 2bpyB1 VAL 11 H 0.00 0.68 0.41 -0.55 8.24 8.79 2bpyB1 VAL 11 HA 0.01 0.17 0.81 -0.75 4.13 4.36 2bpyB1 VAL 11 HB 0.01 -0.05 0.11 -0.04 2.12 2.16 2bpyB1 VAL 11 HG13 0.01 0.02 -0.23 -0.04 0.97 0.72 2bpyB1 VAL 11 HG23 0.00 0.02 -0.17 -0.04 0.95 0.76 2bpyB1 THR 12 H 0.01 0.14 0.19 -0.55 8.28 8.07 2bpyB1 THR 12 HA 0.00 0.30 1.04 -0.75 4.39 4.98 2bpyB1 THR 12 HB 0.01 -0.06 0.15 -0.04 4.32 4.38 2bpyB1 THR 12 HG23 0.00 0.01 -0.05 -0.04 1.22 1.15 2bpyB1 ILE 13 H 0.00 0.75 0.40 -0.55 8.25 8.85 2bpyB1 ILE 13 HA 0.01 0.29 1.07 -0.75 4.18 4.79 2bpyB1 ILE 13 HB 0.00 0.02 -0.07 -0.04 1.89 1.80 2bpyB1 ILE 13 HG12 -0.00 0.04 -0.28 -0.04 1.49 1.20 2bpyB1 ILE 13 HG13 -0.00 -0.07 -0.20 -0.04 1.21 0.90 2bpyB1 ILE 13 HG23 0.01 -0.02 -0.24 -0.04 0.93 0.64 2bpyB1 ILE 13 HD13 -0.01 -0.01 -0.24 -0.04 0.88 0.58 2bpyB1 LYS 14 H 0.01 0.54 0.29 -0.55 8.42 8.70 2bpyB1 LYS 14 HA -0.00 0.44 0.98 -0.75 4.32 4.98 2bpyB1 LYS 14 HB2 0.00 -0.00 -0.11 -0.04 1.87 1.72 2bpyB1 LYS 14 HB3 0.00 -0.10 0.15 -0.04 1.79 1.80 2bpyB1 LYS 14 HG2 -0.00 -0.12 -0.20 -0.04 1.46 1.10 2bpyB1 LYS 14 HG3 -0.00 0.08 -0.24 -0.04 1.46 1.26 2bpyB1 LYS 14 HD2 -0.00 0.02 -0.11 -0.04 1.69 1.55 2bpyB1 LYS 14 HD3 -0.00 -0.03 -0.08 -0.04 1.68 1.53 2bpyB1 LYS 14 HE2 -0.00 -0.06 -0.09 -0.04 2.99 2.79 2bpyB1 LYS 14 HE3 -0.00 0.06 -0.13 -0.04 2.99 2.88 2bpyB1 ILE 15 H -0.01 0.71 0.17 -0.55 8.25 8.57 2bpyB1 ILE 15 HA -0.01 0.13 0.73 -0.75 4.18 4.28 2bpyB1 ILE 15 HB -0.01 0.00 -0.11 -0.04 1.89 1.73 2bpyB1 ILE 15 HG12 -0.04 0.01 -0.16 -0.04 1.49 1.25 2bpyB1 ILE 15 HG13 -0.02 0.16 0.12 -0.04 1.21 1.43 2bpyB1 ILE 15 HG23 -0.02 0.00 -0.10 -0.04 0.93 0.77 2bpyB1 ILE 15 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.66 2bpyB1 GLY 16 H -0.02 0.22 0.15 -0.55 8.43 8.23 2bpyB1 GLY 16 HA2 -0.02 0.05 0.36 -0.51 4.01 3.88 2bpyB1 GLY 16 HA3 -0.03 0.15 0.42 -0.51 4.01 4.05 2bpyB1 GLY 17 H -0.01 0.03 -0.19 -0.55 8.43 7.71 2bpyB1 GLY 17 HA2 -0.01 -0.02 0.22 -0.51 4.01 3.70 2bpyB1 GLY 17 HA3 -0.01 0.11 0.42 -0.51 4.01 4.02 2bpyB1 GLN 18 H -0.01 0.25 -0.57 -0.55 8.47 7.58 2bpyB1 GLN 18 HA -0.01 0.18 0.96 -0.75 4.36 4.74 2bpyB1 GLN 18 HB2 -0.02 0.08 -0.01 -0.04 2.15 2.16 2bpyB1 GLN 18 HB3 -0.01 0.03 0.01 -0.04 2.02 2.01 2bpyB1 GLN 18 HG2 -0.01 -0.02 -0.07 -0.04 2.40 2.26 2bpyB1 GLN 18 HG3 -0.02 0.15 -0.19 -0.04 2.39 2.29 2bpyB1 GLN 18 HE21 -0.03 -0.08 0.01 -0.04 6.97 6.84 2bpyB1 GLN 18 HE22 -0.03 0.10 0.05 -0.04 7.69 7.77 2bpyB1 LEU 19 H -0.01 0.17 0.19 -0.55 8.37 8.17 2bpyB1 LEU 19 HA -0.00 0.31 0.95 -0.75 4.35 4.85 2bpyB1 LEU 19 HB2 -0.00 -0.03 0.14 -0.04 1.64 1.71 2bpyB1 LEU 19 HB3 -0.00 0.02 0.05 -0.04 1.64 1.66 2bpyB1 LEU 19 HG -0.00 -0.02 -0.07 -0.04 1.64 1.51 2bpyB1 LEU 19 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 2bpyB1 LEU 19 HD23 -0.00 0.00 -0.12 -0.04 0.89 0.73 2bpyB1 LYS 20 H -0.00 0.65 0.41 -0.55 8.42 8.92 2bpyB1 LYS 20 HA -0.01 0.12 0.71 -0.75 4.32 4.39 2bpyB1 LYS 20 HB2 -0.01 -0.03 -0.09 -0.04 1.87 1.70 2bpyB1 LYS 20 HB3 -0.01 0.05 0.04 -0.04 1.79 1.83 2bpyB1 LYS 20 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.40 2bpyB1 LYS 20 HG3 -0.01 0.18 -0.34 -0.04 1.46 1.25 2bpyB1 LYS 20 HD2 -0.02 -0.01 -0.23 -0.04 1.69 1.40 2bpyB1 LYS 20 HD3 -0.02 -0.03 -0.12 -0.04 1.68 1.46 2bpyB1 LYS 20 HE2 -0.02 0.00 -0.11 -0.04 2.99 2.82 2bpyB1 LYS 20 HE3 -0.03 0.05 -0.08 -0.04 2.99 2.89 2bpyB1 GLU 21 H -0.01 0.16 0.21 -0.55 8.60 8.41 2bpyB1 GLU 21 HA -0.00 0.29 0.90 -0.75 4.29 4.72 2bpyB1 GLU 21 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.11 2bpyB1 GLU 21 HB3 -0.00 -0.03 0.10 -0.04 1.99 2.01 2bpyB1 GLU 21 HG2 -0.00 -0.03 -0.04 -0.04 2.34 2.23 2bpyB1 GLU 21 HG3 0.00 0.06 0.04 -0.04 2.34 2.39 2bpyB1 ALA 22 H -0.00 0.64 0.37 -0.55 8.40 8.87 2bpyB1 ALA 22 HA -0.01 0.16 0.77 -0.75 4.34 4.51 2bpyB1 ALA 22 HB3 -0.00 -0.00 -0.26 -0.04 1.41 1.10 2bpyB1 LEU 23 H -0.01 0.75 0.30 -0.55 8.37 8.86 2bpyB1 LEU 23 HA -0.01 0.25 0.77 -0.75 4.35 4.61 2bpyB1 LEU 23 HB2 -0.01 -0.03 -0.02 -0.04 1.64 1.54 2bpyB1 LEU 23 HB3 -0.01 -0.02 0.14 -0.04 1.64 1.71 2bpyB1 LEU 23 HG -0.02 0.06 -0.37 -0.04 1.64 1.27 2bpyB1 LEU 23 HD13 -0.01 0.02 -0.16 -0.04 0.93 0.73 2bpyB1 LEU 23 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.71 2bpyB1 LEU 24 H -0.01 0.71 0.30 -0.55 8.37 8.82 2bpyB1 LEU 24 HA -0.01 0.03 0.54 -0.75 4.35 4.15 2bpyB1 LEU 24 HB2 -0.01 0.13 0.25 -0.04 1.64 1.97 2bpyB1 LEU 24 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.57 2bpyB1 LEU 24 HG -0.02 -0.01 -0.05 -0.04 1.64 1.52 2bpyB1 LEU 24 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.74 2bpyB1 LEU 24 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 2bpyB1 ASP 25 H -0.01 0.68 0.30 -0.55 8.40 8.82 2bpyB1 ASP 25 HA -0.02 0.09 0.87 -0.75 4.63 4.82 2bpyB1 ASP 25 HB2 -0.02 0.05 -0.18 -0.04 2.71 2.52 2bpyB1 ASP 25 HB3 -0.02 0.07 0.10 -0.04 2.70 2.81 2bpyB1 THR 26 H -0.02 0.24 0.12 -0.55 8.28 8.07 2bpyB1 THR 26 HA -0.01 0.13 0.36 -0.75 4.39 4.12 2bpyB1 THR 26 HB -0.01 0.03 0.06 -0.04 4.32 4.36 2bpyB1 THR 26 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.10 2bpyB1 GLY 27 H -0.02 0.04 -0.28 -0.55 8.43 7.62 2bpyB1 GLY 27 HA2 -0.02 0.17 0.56 -0.51 4.01 4.21 2bpyB1 GLY 27 HA3 -0.02 0.00 0.25 -0.51 4.01 3.73 2bpyB1 ALA 28 H -0.02 0.35 -0.44 -0.55 8.40 7.74 2bpyB1 ALA 28 HA -0.02 0.12 0.88 -0.75 4.34 4.57 2bpyB1 ALA 28 HB3 -0.02 0.06 0.03 -0.04 1.41 1.44 2bpyB1 ASP 29 H -0.02 0.21 0.14 -0.55 8.40 8.18 2bpyB1 ASP 29 HA -0.00 0.10 0.53 -0.75 4.63 4.50 2bpyB1 ASP 29 HB2 -0.00 -0.02 0.09 -0.04 2.71 2.74 2bpyB1 ASP 29 HB3 0.00 0.01 0.05 -0.04 2.70 2.73 2bpyB1 ASP 30 H -0.01 0.10 -0.07 -0.55 8.40 7.88 2bpyB1 ASP 30 HA 0.01 0.16 0.89 -0.75 4.63 4.94 2bpyB1 ASP 30 HB2 0.01 0.02 -0.18 -0.04 2.71 2.52 2bpyB1 ASP 30 HB3 0.02 0.06 -0.01 -0.04 2.70 2.72 2bpyB1 THR 31 H 0.01 0.26 0.15 -0.55 8.28 8.16 2bpyB1 THR 31 HA -0.00 0.17 0.75 -0.75 4.39 4.55 2bpyB1 THR 31 HB 0.01 0.15 0.28 -0.04 4.32 4.72 2bpyB1 THR 31 HG23 0.00 0.06 -0.04 -0.04 1.22 1.20 2bpyB1 VAL 32 H -0.00 0.38 0.26 -0.55 8.24 8.32 2bpyB1 VAL 32 HA 0.01 0.31 1.06 -0.75 4.13 4.75 2bpyB1 VAL 32 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 2bpyB1 VAL 32 HG13 -0.01 0.01 -0.30 -0.04 0.97 0.63 2bpyB1 VAL 32 HG23 -0.00 0.01 -0.34 -0.04 0.95 0.57 2bpyB1 LEU 33 H -0.00 0.83 0.40 -0.55 8.37 9.05 2bpyB1 LEU 33 HA -0.02 0.02 1.00 -0.75 4.35 4.60 2bpyB1 LEU 33 HB2 -0.02 0.04 0.04 -0.04 1.64 1.66 2bpyB1 LEU 33 HB3 -0.03 0.19 -0.05 -0.04 1.64 1.70 2bpyB1 LEU 33 HG -0.02 -0.03 -0.03 -0.04 1.64 1.52 2bpyB1 LEU 33 HD13 -0.01 -0.00 -0.30 -0.04 0.93 0.58 2bpyB1 LEU 33 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.69 2bpyB1 GLU 34 H -0.02 0.04 0.11 -0.55 8.60 8.18 2bpyB1 GLU 34 HA -0.03 0.15 0.52 -0.75 4.29 4.18 2bpyB1 GLU 34 HB2 -0.02 -0.00 0.01 -0.04 2.09 2.03 2bpyB1 GLU 34 HB3 -0.02 0.01 0.09 -0.04 1.99 2.02 2bpyB1 GLU 34 HG2 -0.02 0.20 -0.05 -0.04 2.34 2.43 2bpyB1 GLU 34 HG3 -0.02 -0.11 -0.16 -0.04 2.34 2.02 2bpyB1 GLU 35 H -0.03 0.08 0.13 -0.55 8.60 8.24 2bpyB1 GLU 35 HA -0.05 0.01 0.33 -0.75 4.29 3.82 2bpyB1 GLU 35 HB2 -0.04 -0.01 0.09 -0.04 2.09 2.09 2bpyB1 GLU 35 HB3 -0.03 -0.02 0.10 -0.04 1.99 2.00 2bpyB1 GLU 35 HG2 -0.04 -0.02 -0.05 -0.04 2.34 2.19 2bpyB1 GLU 35 HG3 -0.04 0.01 -0.23 -0.04 2.34 2.04 2bpyB1 MET 36 H -0.08 0.29 0.22 -0.55 8.47 8.36 2bpyB1 MET 36 HA -0.05 0.06 0.44 -0.75 4.52 4.22 2bpyB1 MET 36 HB2 -0.06 -0.03 0.06 -0.04 2.15 2.07 2bpyB1 MET 36 HB3 -0.05 0.12 -0.20 -0.04 2.03 1.86 2bpyB1 MET 36 HG2 -0.09 0.08 -0.17 -0.04 2.63 2.40 2bpyB1 MET 36 HG3 -0.14 -0.02 -0.45 -0.04 2.56 1.91 2bpyB1 MET 36 HE3 -0.07 0.02 -0.15 -0.04 2.10 1.86 2bpyB1 SER 37 H -0.07 0.17 0.10 -0.55 8.46 8.12 2bpyB1 SER 37 HA -0.09 0.14 0.84 -0.75 4.49 4.62 2bpyB1 SER 37 HB2 -0.04 -0.00 0.13 -0.04 3.95 4.00 2bpyB1 SER 37 HB3 -0.03 0.05 0.00 -0.04 3.93 3.91 2bpyB1 LEU 38 H -0.27 0.23 0.14 -0.55 8.37 7.92 2bpyB1 LEU 38 HA -0.18 0.17 0.86 -0.75 4.35 4.45 2bpyB1 LEU 38 HB2 -1.45 -0.01 -0.02 -0.04 1.64 0.11 2bpyB1 LEU 38 HB3 -0.55 0.10 -0.02 -0.04 1.64 1.13 2bpyB1 LEU 38 HG -0.33 -0.05 -0.43 -0.04 1.64 0.79 2bpyB1 LEU 38 HD13 -0.35 -0.01 -0.15 -0.04 0.93 0.39 2bpyB1 LEU 38 HD23 -0.14 0.02 -0.05 -0.04 0.89 0.68 2bpyB1 PRO 39 HA 0.06 0.06 0.57 -0.51 4.44 4.62 2bpyB1 PRO 39 HB2 0.04 0.02 0.01 -0.04 2.28 2.31 2bpyB1 PRO 39 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 2bpyB1 PRO 39 HG2 0.02 0.07 0.07 -0.04 2.03 2.16 2bpyB1 PRO 39 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 2bpyB1 PRO 39 HD2 -0.09 0.07 0.23 -0.04 3.68 3.85 2bpyB1 PRO 39 HD3 -0.05 0.14 0.15 -0.04 3.65 3.85 2bpyB1 GLY 40 H 0.10 0.04 0.17 -0.55 8.43 8.20 2bpyB1 GLY 40 HA2 0.10 -0.05 0.34 -0.51 4.01 3.88 2bpyB1 GLY 40 HA3 0.14 0.16 0.66 -0.51 4.01 4.46 2bpyB1 ARG 41 H 0.08 0.06 0.19 -0.55 8.46 8.24 2bpyB1 ARG 41 HA 0.07 0.14 0.81 -0.75 4.34 4.61 2bpyB1 ARG 41 HB2 -0.04 0.00 -0.05 -0.04 1.90 1.76 2bpyB1 ARG 41 HB3 -0.13 0.03 0.15 -0.04 1.80 1.80 2bpyB1 ARG 41 HG2 -0.00 0.00 -0.01 -0.04 1.67 1.62 2bpyB1 ARG 41 HG3 0.00 -0.04 0.07 -0.04 1.67 1.66 2bpyB1 ARG 41 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 2bpyB1 ARG 41 HD3 -0.08 0.04 0.01 -0.04 3.22 3.15 2bpyB1 TRP 42 H -0.34 0.19 0.23 -0.55 7.97 7.50 2bpyB1 TRP 42 HA -0.36 0.39 1.02 -0.75 4.62 4.92 2bpyB1 TRP 42 HB2 -0.56 -0.06 0.04 -0.04 3.23 2.61 2bpyB1 TRP 42 HB3 -1.29 0.06 -0.24 -0.04 3.23 1.72 2bpyB1 TRP 42 HD1 -0.05 0.08 -0.04 -0.04 7.22 7.17 2bpyB1 TRP 42 HE1 0.01 -0.01 -0.00 -0.04 10.20 10.16 2bpyB1 TRP 42 HE3 -0.13 0.18 -0.33 -0.04 7.59 7.27 2bpyB1 TRP 42 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.36 2bpyB1 TRP 42 HZ3 -0.04 -0.02 -0.12 -0.04 7.13 6.91 2bpyB1 TRP 42 HH2 -0.01 -0.02 -0.05 -0.04 7.19 7.07 2bpyB1 LYS 43 H 0.09 0.45 0.38 -0.55 8.42 8.79 2bpyB1 LYS 43 HA -0.13 0.17 0.88 -0.75 4.32 4.48 2bpyB1 LYS 43 HB2 0.03 -0.04 0.09 -0.04 1.87 1.90 2bpyB1 LYS 43 HB3 0.00 0.10 0.11 -0.04 1.79 1.96 2bpyB1 LYS 43 HG2 -0.07 0.03 0.01 -0.04 1.46 1.39 2bpyB1 LYS 43 HG3 -0.04 -0.03 -0.19 -0.04 1.46 1.16 2bpyB1 LYS 43 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 2bpyB1 LYS 43 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2bpyB1 LYS 43 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 2bpyB1 LYS 43 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 2bpyB1 PRO 44 HA 0.30 0.23 0.83 -0.51 4.44 5.29 2bpyB1 PRO 44 HB2 0.11 0.01 0.04 -0.04 2.28 2.40 2bpyB1 PRO 44 HB3 0.17 0.02 0.10 -0.04 2.02 2.27 2bpyB1 PRO 44 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 2bpyB1 PRO 44 HG3 -0.01 0.03 0.08 -0.04 2.03 2.10 2bpyB1 PRO 44 HD2 -0.03 0.07 0.26 -0.04 3.68 3.95 2bpyB1 PRO 44 HD3 -0.12 0.15 0.22 -0.04 3.65 3.86 2bpyB1 LYS 45 H 0.11 0.42 0.30 -0.55 8.42 8.70 2bpyB1 LYS 45 HA 0.06 0.07 0.55 -0.75 4.32 4.25 2bpyB1 LYS 45 HB2 0.06 0.09 -0.24 -0.04 1.87 1.74 2bpyB1 LYS 45 HB3 0.06 -0.04 -0.15 -0.04 1.79 1.62 2bpyB1 LYS 45 HG2 0.06 0.01 -0.31 -0.04 1.46 1.17 2bpyB1 LYS 45 HG3 0.06 -0.00 0.06 -0.04 1.46 1.54 2bpyB1 LYS 45 HD2 0.04 0.01 -0.08 -0.04 1.69 1.63 2bpyB1 LYS 45 HD3 0.04 -0.05 -0.15 -0.04 1.68 1.48 2bpyB1 LYS 45 HE2 0.04 -0.02 -0.08 -0.04 2.99 2.89 2bpyB1 LYS 45 HE3 0.05 0.04 -0.01 -0.04 2.99 3.02 2bpyB1 MET 46 H 0.08 0.20 0.15 -0.55 8.47 8.35 2bpyB1 MET 46 HA 0.12 0.33 0.99 -0.75 4.52 5.21 2bpyB1 MET 46 HB2 0.08 -0.03 0.13 -0.04 2.15 2.29 2bpyB1 MET 46 HB3 0.19 0.00 -0.03 -0.04 2.03 2.16 2bpyB1 MET 46 HG2 0.06 -0.04 -0.14 -0.04 2.63 2.47 2bpyB1 MET 46 HG3 0.00 -0.00 -0.04 -0.04 2.56 2.48 2bpyB1 MET 46 HE3 -0.10 -0.00 -0.08 -0.04 2.10 1.88 2bpyB1 ILE 47 H 0.13 0.58 0.27 -0.55 8.25 8.68 2bpyB1 ILE 47 HA 0.08 0.16 0.83 -0.75 4.18 4.49 2bpyB1 ILE 47 HB -0.03 0.02 -0.04 -0.04 1.89 1.80 2bpyB1 ILE 47 HG12 0.02 0.05 -0.15 -0.04 1.49 1.38 2bpyB1 ILE 47 HG13 -0.02 -0.04 -0.12 -0.04 1.21 0.99 2bpyB1 ILE 47 HG23 0.04 -0.01 -0.27 -0.04 0.93 0.65 2bpyB1 ILE 47 HD13 -0.01 -0.00 -0.22 -0.04 0.88 0.61 2bpyB1 GLY 48 H -0.29 0.18 0.13 -0.55 8.43 7.91 2bpyB1 GLY 48 HA2 -0.79 0.26 0.96 -0.51 4.01 3.92 2bpyB1 GLY 48 HA3 -1.42 0.02 0.25 -0.51 4.01 2.35 2bpyB1 GLY 49 H -0.26 0.64 0.21 -0.55 8.43 8.47 2bpyB1 GLY 49 HA2 -0.13 0.22 0.88 -0.51 4.01 4.47 2bpyB1 GLY 49 HA3 -0.11 -0.05 0.38 -0.51 4.01 3.73 2bpyB1 ILE 50 H -0.06 0.12 0.16 -0.55 8.25 7.92 2bpyB1 ILE 50 HA -0.05 0.16 0.41 -0.75 4.18 3.94 2bpyB1 ILE 50 HB -0.04 0.00 0.11 -0.04 1.89 1.93 2bpyB1 ILE 50 HG12 -0.02 0.00 -0.00 -0.04 1.49 1.42 2bpyB1 ILE 50 HG13 -0.02 0.03 -0.03 -0.04 1.21 1.15 2bpyB1 ILE 50 HG23 -0.03 0.01 0.02 -0.04 0.93 0.89 2bpyB1 ILE 50 HD13 -0.03 0.01 0.03 -0.04 0.88 0.85 2bpyB1 GLY 51 H -0.04 0.03 -0.03 -0.55 8.43 7.84 2bpyB1 GLY 51 HA2 -0.01 0.19 0.67 -0.51 4.01 4.35 2bpyB1 GLY 51 HA3 -0.01 0.00 0.28 -0.51 4.01 3.77 2bpyB1 GLY 52 H -0.08 0.10 -0.31 -0.55 8.43 7.60 2bpyB1 GLY 52 HA2 0.04 0.06 0.21 -0.51 4.01 3.81 2bpyB1 GLY 52 HA3 0.06 0.21 0.81 -0.51 4.01 4.58 2bpyB1 PHE 53 H 0.29 0.17 0.16 -0.55 8.34 8.40 2bpyB1 PHE 53 HA 0.00 0.30 1.04 -0.75 4.62 5.22 2bpyB1 PHE 53 HB2 0.00 -0.02 0.06 -0.04 3.15 3.16 2bpyB1 PHE 53 HB3 0.01 0.04 -0.07 -0.04 3.06 2.99 2bpyB1 PHE 53 HD2 0.00 -0.03 -0.24 -0.04 7.28 6.97 2bpyB1 PHE 53 HE2 0.00 0.03 -0.11 -0.04 7.38 7.27 2bpyB1 PHE 53 HZ 0.00 0.02 -0.05 -0.04 7.32 7.25 2bpyB1 ILE 54 H 0.09 0.60 0.39 -0.55 8.25 8.78 2bpyB1 ILE 54 HA 0.07 0.17 0.84 -0.75 4.18 4.50 2bpyB1 ILE 54 HB 0.02 0.05 0.08 -0.04 1.89 2.00 2bpyB1 ILE 54 HG12 -0.01 0.01 -0.05 -0.04 1.49 1.39 2bpyB1 ILE 54 HG13 0.02 -0.07 -0.22 -0.04 1.21 0.90 2bpyB1 ILE 54 HG23 0.01 0.01 -0.17 -0.04 0.93 0.74 2bpyB1 ILE 54 HD13 -0.01 0.02 -0.19 -0.04 0.88 0.66 2bpyB1 LYS 55 H 0.04 0.17 0.20 -0.55 8.42 8.28 2bpyB1 LYS 55 HA 0.06 0.22 0.95 -0.75 4.32 4.80 2bpyB1 LYS 55 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 2bpyB1 LYS 55 HB3 0.06 0.03 0.10 -0.04 1.79 1.94 2bpyB1 LYS 55 HG2 0.05 0.02 0.00 -0.04 1.46 1.49 2bpyB1 LYS 55 HG3 0.06 -0.02 -0.11 -0.04 1.46 1.34 2bpyB1 LYS 55 HD2 0.03 -0.07 0.15 -0.04 1.69 1.77 2bpyB1 LYS 55 HD3 0.03 0.02 0.06 -0.04 1.68 1.75 2bpyB1 LYS 55 HE2 0.03 0.02 0.03 -0.04 2.99 3.03 2bpyB1 LYS 55 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2bpyB1 VAL 56 H 0.04 0.64 0.40 -0.55 8.24 8.77 2bpyB1 VAL 56 HA -0.05 0.24 0.90 -0.75 4.13 4.47 2bpyB1 VAL 56 HB -0.00 -0.02 -0.13 -0.04 2.12 1.92 2bpyB1 VAL 56 HG13 -0.00 -0.03 -0.40 -0.04 0.97 0.49 2bpyB1 VAL 56 HG23 0.03 0.00 -0.25 -0.04 0.95 0.70 2bpyB1 ARG 57 H -0.11 0.66 0.36 -0.55 8.46 8.82 2bpyB1 ARG 57 HA -0.03 0.20 0.93 -0.75 4.34 4.68 2bpyB1 ARG 57 HB2 -0.24 -0.04 0.17 -0.04 1.90 1.75 2bpyB1 ARG 57 HB3 -0.96 0.02 0.03 -0.04 1.80 0.85 2bpyB1 ARG 57 HG2 -1.06 -0.00 -0.13 -0.04 1.67 0.44 2bpyB1 ARG 57 HG3 -0.47 0.08 0.05 -0.04 1.67 1.29 2bpyB1 ARG 57 HD2 -3.05 0.00 -0.03 -0.04 3.22 0.09 2bpyB1 ARG 57 HD3 -0.88 -0.02 -0.03 -0.04 3.22 2.25 2bpyB1 GLN 58 H 0.13 0.71 0.33 -0.55 8.47 9.09 2bpyB1 GLN 58 HA 0.07 0.21 1.03 -0.75 4.36 4.91 2bpyB1 GLN 58 HB2 0.06 -0.02 -0.10 -0.04 2.15 2.05 2bpyB1 GLN 58 HB3 0.06 -0.03 0.10 -0.04 2.02 2.12 2bpyB1 GLN 58 HG2 0.05 -0.05 -0.39 -0.04 2.40 1.98 2bpyB1 GLN 58 HG3 0.06 0.04 -0.12 -0.04 2.39 2.33 2bpyB1 GLN 58 HE21 0.03 0.00 -0.07 -0.04 6.97 6.89 2bpyB1 GLN 58 HE22 0.03 -0.03 -0.13 -0.04 7.69 7.52 2bpyB1 TYR 59 H 0.21 0.75 0.40 -0.55 8.29 9.10 2bpyB1 TYR 59 HA 0.11 0.23 0.94 -0.75 4.56 5.08 2bpyB1 TYR 59 HB2 0.03 -0.04 0.12 -0.04 3.06 3.14 2bpyB1 TYR 59 HB3 0.05 0.10 0.01 -0.04 2.98 3.10 2bpyB1 TYR 59 HD2 0.04 0.15 -0.19 -0.04 7.15 7.11 2bpyB1 TYR 59 HE2 -0.03 0.06 -0.20 -0.04 6.85 6.64 2bpyB1 ASP 60 H 0.13 0.23 0.15 -0.55 8.40 8.37 2bpyB1 ASP 60 HA 0.08 0.10 0.92 -0.75 4.63 4.97 2bpyB1 ASP 60 HB2 0.05 0.05 0.02 -0.04 2.71 2.79 2bpyB1 ASP 60 HB3 0.04 -0.04 0.03 -0.04 2.70 2.69 2bpyB1 GLN 61 H 0.05 0.04 -0.07 -0.55 8.47 7.94 2bpyB1 GLN 61 HA 0.03 -0.01 0.15 -0.75 4.36 3.78 2bpyB1 GLN 61 HB2 0.04 -0.03 -0.26 -0.04 2.15 1.85 2bpyB1 GLN 61 HB3 0.03 0.03 0.19 -0.04 2.02 2.24 2bpyB1 GLN 61 HG2 0.02 0.02 -0.03 -0.04 2.40 2.37 2bpyB1 GLN 61 HG3 0.03 -0.02 -0.02 -0.04 2.39 2.33 2bpyB1 GLN 61 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 2bpyB1 GLN 61 HE22 0.02 -0.03 -0.04 -0.04 7.69 7.61 2bpyB1 ILE 62 H 0.05 0.50 -0.08 -0.55 8.25 8.16 2bpyB1 ILE 62 HA 0.02 0.12 0.68 -0.75 4.18 4.25 2bpyB1 ILE 62 HB 0.03 0.03 0.02 -0.04 1.89 1.93 2bpyB1 ILE 62 HG12 0.10 -0.02 -0.47 -0.04 1.49 1.05 2bpyB1 ILE 62 HG13 0.06 -0.04 -0.11 -0.04 1.21 1.09 2bpyB1 ILE 62 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.70 2bpyB1 ILE 62 HD13 0.04 0.03 -0.09 -0.04 0.88 0.82 2bpyB1 LEU 63 H 0.01 0.14 0.20 -0.55 8.37 8.17 2bpyB1 LEU 63 HA 0.01 0.26 0.87 -0.75 4.35 4.74 2bpyB1 LEU 63 HB2 0.01 0.02 0.11 -0.04 1.64 1.74 2bpyB1 LEU 63 HB3 0.00 -0.07 0.18 -0.04 1.64 1.72 2bpyB1 LEU 63 HG 0.01 -0.01 -0.01 -0.04 1.64 1.58 2bpyB1 LEU 63 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.72 2bpyB1 LEU 63 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 2bpyB1 ILE 64 H 0.01 0.71 0.35 -0.55 8.25 8.77 2bpyB1 ILE 64 HA 0.00 0.21 0.82 -0.75 4.18 4.46 2bpyB1 ILE 64 HB -0.00 0.03 -0.18 -0.04 1.89 1.69 2bpyB1 ILE 64 HG12 0.01 -0.02 -0.41 -0.04 1.49 1.04 2bpyB1 ILE 64 HG13 0.00 0.05 -0.13 -0.04 1.21 1.09 2bpyB1 ILE 64 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 2bpyB1 ILE 64 HD13 -0.00 -0.02 -0.20 -0.04 0.88 0.62 2bpyB1 GLU 65 H 0.01 0.58 0.30 -0.55 8.60 8.95 2bpyB1 GLU 65 HA 0.03 0.32 0.88 -0.75 4.29 4.76 2bpyB1 GLU 65 HB2 0.01 0.01 0.02 -0.04 2.09 2.09 2bpyB1 GLU 65 HB3 0.01 -0.10 0.12 -0.04 1.99 1.98 2bpyB1 GLU 65 HG2 0.02 -0.12 -0.36 -0.04 2.34 1.84 2bpyB1 GLU 65 HG3 0.01 0.05 -0.38 -0.04 2.34 1.97 2bpyB1 ILE 66 H 0.06 0.88 0.22 -0.55 8.25 8.87 2bpyB1 ILE 66 HA 0.03 0.16 0.93 -0.75 4.18 4.55 2bpyB1 ILE 66 HB 0.03 0.06 0.11 -0.04 1.89 2.05 2bpyB1 ILE 66 HG12 0.01 -0.03 -0.24 -0.04 1.49 1.19 2bpyB1 ILE 66 HG13 0.02 -0.01 -0.39 -0.04 1.21 0.79 2bpyB1 ILE 66 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.76 2bpyB1 ILE 66 HD13 0.00 0.00 -0.15 -0.04 0.88 0.69 2bpyB1 CYS 67 H 0.04 0.47 0.18 -0.55 8.50 8.64 2bpyB1 CYS 67 HA 0.05 0.02 0.35 -0.75 4.58 4.25 2bpyB1 CYS 67 HB2 0.15 0.16 -0.10 -0.04 2.97 3.14 2bpyB1 CYS 67 HB3 0.11 0.02 0.20 -0.04 2.97 3.26 2bpyB1 GLY 68 H 0.04 0.04 -0.36 -0.55 8.43 7.60 2bpyB1 GLY 68 HA2 -0.02 -0.05 0.21 -0.51 4.01 3.64 2bpyB1 GLY 68 HA3 -0.06 0.15 0.48 -0.51 4.01 4.06 2bpyB1 HIS 69 H 0.16 0.49 -0.50 -0.55 8.41 8.02 2bpyB1 HIS 69 HA 0.00 0.14 0.89 -0.75 4.63 4.91 2bpyB1 HIS 69 HB2 0.00 0.06 0.17 -0.04 3.26 3.45 2bpyB1 HIS 69 HB3 0.00 0.04 0.01 -0.04 3.20 3.21 2bpyB1 HIS 69 HD2 0.00 0.14 -0.03 -0.04 6.97 7.04 2bpyB1 HIS 69 HE1 0.00 -0.03 0.02 -0.04 7.75 7.69 2bpyB1 LYS 70 H 0.03 0.17 0.12 -0.55 8.42 8.19 2bpyB1 LYS 70 HA 0.03 0.06 0.71 -0.75 4.32 4.37 2bpyB1 LYS 70 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 2bpyB1 LYS 70 HB3 0.02 0.02 -0.05 -0.04 1.79 1.74 2bpyB1 LYS 70 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.31 2bpyB1 LYS 70 HG3 0.00 0.03 -0.07 -0.04 1.46 1.37 2bpyB1 LYS 70 HD2 0.00 0.02 -0.02 -0.04 1.69 1.64 2bpyB1 LYS 70 HD3 0.01 0.00 -0.05 -0.04 1.68 1.59 2bpyB1 LYS 70 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.85 2bpyB1 LYS 70 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 2bpyB1 ALA 71 H 0.03 0.52 0.38 -0.55 8.40 8.78 2bpyB1 ALA 71 HA 0.03 0.14 0.68 -0.75 4.34 4.44 2bpyB1 ALA 71 HB3 0.02 0.02 0.00 -0.04 1.41 1.41 2bpyB1 ILE 72 H 0.02 0.27 0.09 -0.55 8.25 8.08 2bpyB1 ILE 72 HA 0.02 0.33 0.78 -0.75 4.18 4.56 2bpyB1 ILE 72 HB 0.02 -0.02 0.08 -0.04 1.89 1.93 2bpyB1 ILE 72 HG12 0.02 0.00 -0.10 -0.04 1.49 1.37 2bpyB1 ILE 72 HG13 0.02 -0.07 -0.54 -0.04 1.21 0.57 2bpyB1 ILE 72 HG23 0.02 -0.02 -0.32 -0.04 0.93 0.57 2bpyB1 ILE 72 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 2bpyB1 GLY 73 H 0.02 0.64 0.14 -0.55 8.43 8.69 2bpyB1 GLY 73 HA2 0.03 0.07 0.51 -0.51 4.01 4.11 2bpyB1 GLY 73 HA3 0.02 0.07 0.35 -0.51 4.01 3.94 2bpyB1 THR 74 H 0.03 0.14 0.17 -0.55 8.28 8.08 2bpyB1 THR 74 HA 0.06 0.26 0.83 -0.75 4.39 4.79 2bpyB1 THR 74 HB 0.03 -0.05 0.16 -0.04 4.32 4.42 2bpyB1 THR 74 HG23 0.05 0.02 -0.17 -0.04 1.22 1.08 2bpyB1 VAL 75 H 0.10 0.69 0.42 -0.55 8.24 8.91 2bpyB1 VAL 75 HA 0.04 0.12 0.88 -0.75 4.13 4.42 2bpyB1 VAL 75 HB 0.06 0.01 0.06 -0.04 2.12 2.22 2bpyB1 VAL 75 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.75 2bpyB1 VAL 75 HG23 0.02 0.01 -0.27 -0.04 0.95 0.67 2bpyB1 LEU 76 H 0.04 0.61 0.36 -0.55 8.37 8.82 2bpyB1 LEU 76 HA 0.09 0.34 1.02 -0.75 4.35 5.05 2bpyB1 LEU 76 HB2 0.02 -0.04 0.04 -0.04 1.64 1.62 2bpyB1 LEU 76 HB3 0.03 -0.01 -0.10 -0.04 1.64 1.52 2bpyB1 LEU 76 HG 0.04 0.01 -0.13 -0.04 1.64 1.51 2bpyB1 LEU 76 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.69 2bpyB1 LEU 76 HD23 0.05 0.01 -0.22 -0.04 0.89 0.69 2bpyB1 VAL 77 H 0.06 0.62 0.33 -0.55 8.24 8.70 2bpyB1 VAL 77 HA -0.01 0.35 1.00 -0.75 4.13 4.72 2bpyB1 VAL 77 HB 0.06 -0.05 0.15 -0.04 2.12 2.24 2bpyB1 VAL 77 HG13 -0.06 0.06 -0.16 -0.04 0.97 0.77 2bpyB1 VAL 77 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.67 2bpyB1 GLY 78 H -0.03 0.62 0.22 -0.55 8.43 8.70 2bpyB1 GLY 78 HA2 -0.05 0.08 0.45 -0.51 4.01 3.98 2bpyB1 GLY 78 HA3 -0.03 0.09 0.34 -0.51 4.01 3.90 2bpyB1 PRO 79 HA -0.02 0.06 0.55 -0.51 4.44 4.52 2bpyB1 PRO 79 HB2 -0.01 0.03 0.10 -0.04 2.28 2.36 2bpyB1 PRO 79 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 2bpyB1 PRO 79 HG2 -0.01 0.00 0.14 -0.04 2.03 2.12 2bpyB1 PRO 79 HG3 -0.01 0.03 0.13 -0.04 2.03 2.14 2bpyB1 PRO 79 HD2 -0.02 0.22 0.22 -0.04 3.68 4.06 2bpyB1 PRO 79 HD3 -0.03 0.12 0.19 -0.04 3.65 3.89 2bpyB1 THR 80 H -0.02 0.30 0.24 -0.55 8.28 8.25 2bpyB1 THR 80 HA -0.02 0.18 0.81 -0.75 4.39 4.61 2bpyB1 THR 80 HB -0.02 -0.04 -0.26 -0.04 4.32 3.96 2bpyB1 THR 80 HG23 -0.02 0.05 -0.31 -0.04 1.22 0.90 2bpyB1 PRO 81 HA -0.01 0.09 0.51 -0.51 4.44 4.52 2bpyB1 PRO 81 HB2 -0.01 0.01 0.00 -0.04 2.28 2.24 2bpyB1 PRO 81 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2bpyB1 PRO 81 HG2 -0.02 0.01 0.05 -0.04 2.03 2.03 2bpyB1 PRO 81 HG3 -0.01 0.06 0.02 -0.04 2.03 2.05 2bpyB1 PRO 81 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 2bpyB1 PRO 81 HD3 -0.02 0.18 0.20 -0.04 3.65 3.97 2bpyB1 VAL 82 H -0.01 0.24 -0.15 -0.55 8.24 7.77 2bpyB1 VAL 82 HA -0.01 0.14 0.60 -0.75 4.13 4.11 2bpyB1 VAL 82 HB -0.01 0.03 -0.29 -0.04 2.12 1.80 2bpyB1 VAL 82 HG13 -0.01 0.01 -0.27 -0.04 0.97 0.65 2bpyB1 VAL 82 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 2bpyB1 ASN 83 H -0.01 0.19 0.18 -0.55 8.53 8.34 2bpyB1 ASN 83 HA -0.01 0.13 0.78 -0.75 4.76 4.91 2bpyB1 ASN 83 HB2 -0.01 0.20 0.37 -0.04 2.88 3.40 2bpyB1 ASN 83 HB3 -0.01 0.00 0.04 -0.04 2.79 2.77 2bpyB1 ASN 83 HD21 -0.02 -0.02 0.07 -0.04 7.03 7.02 2bpyB1 ASN 83 HD22 -0.01 0.44 0.22 -0.04 7.74 8.35 2bpyB1 ILE 84 H -0.01 0.81 0.38 -0.55 8.25 8.89 2bpyB1 ILE 84 HA -0.01 0.16 1.01 -0.75 4.18 4.59 2bpyB1 ILE 84 HB -0.01 -0.06 0.22 -0.04 1.89 2.00 2bpyB1 ILE 84 HG12 -0.02 -0.01 -0.11 -0.04 1.49 1.31 2bpyB1 ILE 84 HG13 -0.01 0.13 -0.34 -0.04 1.21 0.94 2bpyB1 ILE 84 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.67 2bpyB1 ILE 84 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.76 2bpyB1 ILE 85 H -0.01 0.78 0.25 -0.55 8.25 8.72 2bpyB1 ILE 85 HA -0.00 0.04 0.77 -0.75 4.18 4.24 2bpyB1 ILE 85 HB -0.01 -0.01 0.06 -0.04 1.89 1.90 2bpyB1 ILE 85 HG12 -0.01 -0.03 -0.32 -0.04 1.49 1.09 2bpyB1 ILE 85 HG13 -0.00 0.02 -0.25 -0.04 1.21 0.94 2bpyB1 ILE 85 HG23 -0.01 0.02 -0.17 -0.04 0.93 0.73 2bpyB1 ILE 85 HD13 -0.00 0.02 -0.26 -0.04 0.88 0.59 2bpyB1 GLY 86 H -0.00 0.02 -0.10 -0.55 8.43 7.81 2bpyB1 GLY 86 HA2 -0.01 0.38 0.74 -0.51 4.01 4.62 2bpyB1 GLY 86 HA3 -0.00 0.07 -0.20 -0.51 4.01 3.36 2bpyB1 ARG 87 H -0.01 0.73 0.19 -0.55 8.46 8.83 2bpyB1 ARG 87 HA -0.01 -0.01 0.29 -0.75 4.34 3.86 2bpyB1 ARG 87 HB2 -0.00 0.06 0.22 -0.04 1.90 2.14 2bpyB1 ARG 87 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.80 2bpyB1 ARG 87 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.61 2bpyB1 ARG 87 HG3 -0.01 0.20 0.07 -0.04 1.67 1.89 2bpyB1 ARG 87 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.15 2bpyB1 ARG 87 HD3 -0.00 0.10 0.05 -0.04 3.22 3.33 2bpyB1 ASN 88 H 0.00 0.26 -0.21 -0.55 8.53 8.04 2bpyB1 ASN 88 HA 0.01 0.09 0.38 -0.75 4.76 4.48 2bpyB1 ASN 88 HB2 0.01 -0.01 0.13 -0.04 2.88 2.97 2bpyB1 ASN 88 HB3 0.01 0.10 0.18 -0.04 2.79 3.04 2bpyB1 ASN 88 HD21 0.02 0.29 0.08 -0.04 7.03 7.38 2bpyB1 ASN 88 HD22 0.02 -0.14 0.04 -0.04 7.74 7.62 2bpyB1 LEU 89 H 0.00 0.27 -0.25 -0.55 8.37 7.84 2bpyB1 LEU 89 HA 0.00 0.16 0.76 -0.75 4.35 4.52 2bpyB1 LEU 89 HB2 0.00 0.02 -0.02 -0.04 1.64 1.60 2bpyB1 LEU 89 HB3 0.00 0.03 -0.05 -0.04 1.64 1.58 2bpyB1 LEU 89 HG 0.01 -0.07 -0.13 -0.04 1.64 1.41 2bpyB1 LEU 89 HD13 0.01 0.01 -0.13 -0.04 0.93 0.78 2bpyB1 LEU 89 HD23 0.01 0.02 -0.22 -0.04 0.89 0.66 2bpyB1 LEU 90 H -0.01 0.38 -0.10 -0.55 8.37 8.10 2bpyB1 LEU 90 HA -0.03 0.06 0.36 -0.75 4.35 3.98 2bpyB1 LEU 90 HB2 -0.01 0.02 -0.03 -0.04 1.64 1.58 2bpyB1 LEU 90 HB3 -0.02 0.01 -0.09 -0.04 1.64 1.49 2bpyB1 LEU 90 HG -0.01 0.18 -0.39 -0.04 1.64 1.38 2bpyB1 LEU 90 HD13 -0.01 -0.02 -0.35 -0.04 0.93 0.51 2bpyB1 LEU 90 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.67 2bpyB1 THR 91 H -0.01 0.51 -0.18 -0.55 8.28 8.05 2bpyB1 THR 91 HA -0.01 0.10 0.39 -0.75 4.39 4.11 2bpyB1 THR 91 HB -0.00 -0.02 0.01 -0.04 4.32 4.27 2bpyB1 THR 91 HG23 -0.00 0.02 0.05 -0.04 1.22 1.24 2bpyB1 GLN 92 H -0.00 0.14 -0.44 -0.55 8.47 7.62 2bpyB1 GLN 92 HA 0.00 0.06 0.47 -0.75 4.36 4.14 2bpyB1 GLN 92 HB2 0.00 0.11 0.15 -0.04 2.15 2.37 2bpyB1 GLN 92 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 2bpyB1 GLN 92 HG2 0.01 -0.02 0.08 -0.04 2.40 2.42 2bpyB1 GLN 92 HG3 0.01 0.23 0.19 -0.04 2.39 2.77 2bpyB1 GLN 92 HE21 0.02 0.29 0.04 -0.04 6.97 7.28 2bpyB1 GLN 92 HE22 0.01 0.02 0.08 -0.04 7.69 7.76 2bpyB1 ILE 93 H -0.03 0.31 -0.22 -0.55 8.25 7.76 2bpyB1 ILE 93 HA -0.02 0.15 0.62 -0.75 4.18 4.17 2bpyB1 ILE 93 HB -0.33 0.00 0.11 -0.04 1.89 1.63 2bpyB1 ILE 93 HG12 -0.06 0.06 0.08 -0.04 1.49 1.53 2bpyB1 ILE 93 HG13 -0.12 0.00 -0.21 -0.04 1.21 0.84 2bpyB1 ILE 93 HG23 -0.00 0.00 -0.08 -0.04 0.93 0.81 2bpyB1 ILE 93 HD13 -0.10 -0.03 -0.07 -0.04 0.88 0.63 2bpyB1 GLY 94 H -0.03 0.21 -0.66 -0.55 8.43 7.41 2bpyB1 GLY 94 HA2 -0.02 0.05 0.22 -0.51 4.01 3.75 2bpyB1 GLY 94 HA3 -0.03 0.03 0.42 -0.51 4.01 3.93 2bpyB1 CYS 95 H -0.04 0.49 0.00 -0.55 8.50 8.40 2bpyB1 CYS 95 HA -0.04 0.10 0.51 -0.75 4.58 4.40 2bpyB1 CYS 95 HB2 -0.06 0.02 0.00 -0.04 2.97 2.90 2bpyB1 CYS 95 HB3 -0.03 -0.11 -0.03 -0.04 2.97 2.75 2bpyB1 THR 96 H -0.02 0.25 0.22 -0.55 8.28 8.19 2bpyB1 THR 96 HA -0.01 0.14 0.75 -0.75 4.39 4.52 2bpyB1 THR 96 HB -0.01 0.01 0.07 -0.04 4.32 4.34 2bpyB1 THR 96 HG23 -0.01 0.03 -0.21 -0.04 1.22 0.98 2bpyB1 LEU 97 H 0.01 0.19 0.16 -0.55 8.37 8.18 2bpyB1 LEU 97 HA 0.03 0.16 0.84 -0.75 4.35 4.63 2bpyB1 LEU 97 HB2 0.06 -0.01 0.11 -0.04 1.64 1.75 2bpyB1 LEU 97 HB3 0.12 0.02 -0.04 -0.04 1.64 1.70 2bpyB1 LEU 97 HG 0.02 -0.01 -0.14 -0.04 1.64 1.46 2bpyB1 LEU 97 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2bpyB1 LEU 97 HD23 0.01 0.02 0.02 -0.04 0.89 0.89 2bpyB1 ASN 98 H 0.07 0.25 0.17 -0.55 8.53 8.47 2bpyB1 ASN 98 HA -0.05 0.18 0.87 -0.75 4.76 5.01 2bpyB1 ASN 98 HB2 0.02 -0.01 0.01 -0.04 2.88 2.86 2bpyB1 ASN 98 HB3 -0.01 0.01 0.00 -0.04 2.79 2.74 2bpyB1 ASN 98 HD21 -0.02 0.01 -0.09 -0.04 7.03 6.88 2bpyB1 ASN 98 HD22 -0.04 -0.02 -0.02 -0.04 7.74 7.63 2bpyB1 PHE 99 H -0.23 0.35 0.04 -0.55 8.34 7.94 2bpyB1 PHE 99 HA -0.01 0.13 0.23 -0.75 4.62 4.22 2bpyB1 PHE 99 HB2 -0.02 0.01 0.08 -0.04 3.15 3.18 2bpyB1 PHE 99 HB3 -0.03 0.17 -0.05 -0.04 3.06 3.12 2bpyB1 PHE 99 HD2 -0.02 -0.01 -0.19 -0.04 7.28 7.02 2bpyB1 PHE 99 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 2bpyB1 PHE 99 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24