============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 5 0.900 9.960 8.751 -2.266 -99.200 -91.000 PHE 9 1.000 8.372 4.859 8.241 -99.200 -91.000 HIS 13 0.900 13.760 0.773 16.434 -99.200 -91.000 HIS 16 0.900 2.869 4.906 21.562 -99.200 -91.000 PHE 23 1.000 13.595 5.289 10.790 -99.200 -91.000 HIS 39 0.900 6.032 22.204 0.043 -99.200 -91.000 PHE 40 1.000 11.055 14.270 5.554 -99.200 -91.000 TYR 52 0.840 2.550 -1.044 5.226 -99.200 -91.000 HIS 53 0.900 2.858 0.436 13.673 -99.200 -91.000 PHE 54 1.000 5.398 5.865 13.211 -99.200 -91.000 PHE 56 1.000 10.102 9.245 7.233 -99.200 -91.000 PHE 59 1.000 12.395 14.379 -4.259 -99.200 -91.000 TYR 65 0.840 11.794 9.789 -6.572 -99.200 -91.000 TYR 68 0.840 15.499 11.836 -1.077 -99.200 -91.000 HIS 71 0.900 23.311 14.526 -0.581 -99.200 -91.000 HIS 74 0.900 17.739 8.217 -0.167 -99.200 -91.000 PHE 77 1.000 17.067 7.531 6.947 -99.200 -91.000 TRP 82 1.040 13.941 2.057 4.673 -99.200 -91.000 TRP6 82 1.020 12.213 3.620 5.069 -99.200 -91.000 PHE 89 1.000 10.492 -0.302 1.864 -99.200 -91.000 TYR 94 0.840 0.077 9.019 -4.965 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bdeA1 GLN -1 HA 0.02 -0.02 0.22 -0.75 4.36 3.83 3bdeA1 GLN -1 HB2 0.02 -0.05 0.08 -0.04 2.15 2.16 3bdeA1 GLN -1 HB3 0.03 -0.01 0.00 -0.04 2.02 2.01 3bdeA1 GLN -1 HG2 0.03 0.04 -0.03 -0.04 2.40 2.41 3bdeA1 GLN -1 HG3 0.02 -0.00 0.06 -0.04 2.39 2.43 3bdeA1 GLN -1 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 3bdeA1 GLN -1 HE22 0.02 0.01 0.01 -0.04 7.69 7.70 3bdeA1 GLY 0 H 0.03 0.04 0.12 -0.55 8.43 8.08 3bdeA1 GLY 0 HA2 0.03 0.05 0.28 -0.51 4.01 3.86 3bdeA1 GLY 0 HA3 0.03 0.18 0.55 -0.51 4.01 4.26 3bdeA1 ILE 2 HA 0.06 0.10 0.28 -0.75 4.18 3.86 3bdeA1 ILE 2 HB 0.05 -0.10 0.06 -0.04 1.89 1.86 3bdeA1 ILE 2 HG12 0.07 0.02 -0.15 -0.04 1.49 1.39 3bdeA1 ILE 2 HG13 0.08 0.16 0.60 -0.04 1.21 2.00 3bdeA1 ILE 2 HG23 -0.08 -0.02 -0.27 -0.04 0.93 0.52 3bdeA1 ILE 2 HD13 0.15 -0.04 -0.12 -0.04 0.88 0.83 3bdeA1 ARG 3 H 0.08 0.66 0.27 -0.55 8.46 8.92 3bdeA1 ARG 3 HA -0.01 0.19 0.94 -0.75 4.34 4.70 3bdeA1 ARG 3 HB2 0.05 0.03 0.06 -0.04 1.90 2.00 3bdeA1 ARG 3 HB3 0.18 -0.11 0.19 -0.04 1.80 2.02 3bdeA1 ARG 3 HG2 0.09 -0.02 -0.21 -0.04 1.67 1.48 3bdeA1 ARG 3 HG3 0.01 0.10 0.04 -0.04 1.67 1.78 3bdeA1 ARG 3 HD2 0.13 -0.06 -0.05 -0.04 3.22 3.20 3bdeA1 ARG 3 HD3 0.04 -0.03 -0.05 -0.04 3.22 3.14 3bdeA1 HIS 4 H -0.00 0.32 0.17 -0.55 8.41 8.35 3bdeA1 HIS 4 HA -0.11 0.03 0.79 -0.75 4.63 4.59 3bdeA1 HIS 4 HB2 -0.48 -0.01 -0.02 -0.04 3.26 2.71 3bdeA1 HIS 4 HB3 -0.04 0.07 0.10 -0.04 3.20 3.29 3bdeA1 HIS 4 HD2 0.14 0.03 -0.14 -0.04 6.97 6.96 3bdeA1 HIS 4 HE1 0.18 -0.04 -0.11 -0.04 7.75 7.73 3bdeA1 THR 5 H -0.12 0.39 0.29 -0.55 8.28 8.29 3bdeA1 THR 5 HA -0.18 0.34 1.03 -0.75 4.39 4.82 3bdeA1 THR 5 HB 0.00 0.00 0.14 -0.04 4.32 4.42 3bdeA1 THR 5 HG23 0.04 0.00 -0.18 -0.04 1.22 1.04 3bdeA1 VAL 6 H 0.04 0.66 0.38 -0.55 8.24 8.77 3bdeA1 VAL 6 HA 0.12 0.00 0.97 -0.75 4.13 4.46 3bdeA1 VAL 6 HB 0.03 0.00 -0.08 -0.04 2.12 2.03 3bdeA1 VAL 6 HG13 0.21 -0.01 -0.00 -0.04 0.97 1.13 3bdeA1 VAL 6 HG23 0.37 0.00 -0.16 -0.04 0.95 1.13 3bdeA1 VAL 7 H 0.09 0.63 0.37 -0.55 8.24 8.78 3bdeA1 VAL 7 HA 0.04 0.00 1.06 -0.75 4.13 4.47 3bdeA1 VAL 7 HB -0.05 -0.02 0.01 -0.04 2.12 2.02 3bdeA1 VAL 7 HG13 -0.56 -0.00 -0.01 -0.04 0.97 0.35 3bdeA1 VAL 7 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 3bdeA1 PHE 8 H -0.18 0.77 0.39 -0.55 8.34 8.77 3bdeA1 PHE 8 HA 0.24 0.22 0.91 -0.75 4.62 5.24 3bdeA1 PHE 8 HB2 -0.12 0.12 0.09 -0.04 3.15 3.21 3bdeA1 PHE 8 HB3 0.21 0.00 -0.30 -0.04 3.06 2.94 3bdeA1 PHE 8 HD2 -0.09 -0.02 -0.43 -0.04 7.28 6.70 3bdeA1 PHE 8 HE2 -0.67 -0.01 -0.23 -0.04 7.38 6.43 3bdeA1 PHE 8 HZ -0.37 0.02 -0.15 -0.04 7.32 6.78 3bdeA1 THR 9 H 0.23 0.71 0.43 -0.55 8.28 9.10 3bdeA1 THR 9 HA -0.11 0.01 0.90 -0.75 4.39 4.44 3bdeA1 THR 9 HB -0.14 0.01 0.18 -0.04 4.32 4.33 3bdeA1 THR 9 HG23 -0.39 0.05 0.00 -0.04 1.22 0.84 3bdeA1 LEU 10 H 0.07 0.13 0.20 -0.55 8.37 8.21 3bdeA1 LEU 10 HA -0.29 0.16 0.99 -0.75 4.35 4.46 3bdeA1 LEU 10 HB2 0.02 0.01 0.08 -0.04 1.64 1.72 3bdeA1 LEU 10 HB3 -0.35 0.02 0.16 -0.04 1.64 1.44 3bdeA1 LEU 10 HG 0.15 -0.07 -0.09 -0.04 1.64 1.59 3bdeA1 LEU 10 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.91 3bdeA1 LEU 10 HD23 -1.07 0.03 -0.14 -0.04 0.89 -0.33 3bdeA1 LYS 11 H -0.41 0.75 0.32 -0.55 8.42 8.53 3bdeA1 LYS 11 HA -0.13 0.08 0.53 -0.75 4.32 4.05 3bdeA1 LYS 11 HB2 -0.35 0.02 0.09 -0.04 1.87 1.60 3bdeA1 LYS 11 HB3 -0.14 -0.04 0.07 -0.04 1.79 1.64 3bdeA1 LYS 11 HG2 -0.13 -0.04 -0.05 -0.04 1.46 1.20 3bdeA1 LYS 11 HG3 -0.22 -0.01 -0.33 -0.04 1.46 0.86 3bdeA1 LYS 11 HD2 -0.16 0.19 0.00 -0.04 1.69 1.68 3bdeA1 LYS 11 HD3 -0.10 -0.10 -0.01 -0.04 1.68 1.43 3bdeA1 LYS 11 HE2 -0.07 -0.10 -0.05 -0.04 2.99 2.72 3bdeA1 LYS 11 HE3 -0.12 0.20 -0.36 -0.04 2.99 2.67 3bdeA1 HIS 12 H -0.37 -0.01 -0.21 -0.55 8.41 7.28 3bdeA1 HIS 12 HA -0.01 0.07 0.37 -0.75 4.63 4.31 3bdeA1 HIS 12 HB2 0.01 -0.01 -0.12 -0.04 3.26 3.11 3bdeA1 HIS 12 HB3 0.02 -0.13 -0.00 -0.04 3.20 3.04 3bdeA1 HIS 12 HD2 -0.06 -0.01 -0.15 -0.04 6.97 6.71 3bdeA1 HIS 12 HE1 -0.01 0.08 -0.03 -0.04 7.75 7.75 3bdeA1 ALA 13 H 0.11 0.03 0.15 -0.55 8.40 8.16 3bdeA1 ALA 13 HA 0.05 0.13 0.43 -0.75 4.34 4.19 3bdeA1 ALA 13 HB3 0.05 0.01 0.11 -0.04 1.41 1.53 3bdeA1 SER 14 H -0.02 0.15 0.18 -0.55 8.46 8.23 3bdeA1 SER 14 HA -0.11 0.02 0.48 -0.75 4.49 4.12 3bdeA1 SER 14 HB2 -0.17 0.01 0.12 -0.04 3.95 3.87 3bdeA1 SER 14 HB3 -0.75 0.03 0.08 -0.04 3.93 3.24 3bdeA1 HIS 15 H -0.19 0.13 0.18 -0.55 8.41 7.99 3bdeA1 HIS 15 HA 0.08 0.01 0.33 -0.75 4.63 4.30 3bdeA1 HIS 15 HB2 0.03 0.14 0.03 -0.04 3.26 3.42 3bdeA1 HIS 15 HB3 0.04 -0.00 0.15 -0.04 3.20 3.34 3bdeA1 HIS 15 HD2 0.00 0.07 -0.19 -0.04 6.97 6.81 3bdeA1 HIS 15 HE1 -0.01 0.04 0.00 -0.04 7.75 7.74 3bdeA1 SER 16 H 0.07 0.28 -0.37 -0.55 8.46 7.89 3bdeA1 SER 16 HA 0.06 0.18 0.48 -0.75 4.49 4.46 3bdeA1 SER 16 HB2 0.02 -0.14 0.16 -0.04 3.95 3.95 3bdeA1 SER 16 HB3 0.05 0.14 0.01 -0.04 3.93 4.09 3bdeA1 LEU 17 H 0.01 0.21 0.19 -0.55 8.37 8.24 3bdeA1 LEU 17 HA 0.03 0.13 0.53 -0.75 4.35 4.28 3bdeA1 LEU 17 HB2 -0.00 0.01 0.12 -0.04 1.64 1.72 3bdeA1 LEU 17 HB3 0.01 0.04 0.06 -0.04 1.64 1.71 3bdeA1 LEU 17 HG 0.01 0.06 0.04 -0.04 1.64 1.71 3bdeA1 LEU 17 HD13 0.03 0.02 -0.01 -0.04 0.93 0.92 3bdeA1 LEU 17 HD23 0.02 -0.00 0.08 -0.04 0.89 0.95 3bdeA1 GLU 18 H -0.07 0.09 -0.03 -0.55 8.60 8.05 3bdeA1 GLU 18 HA -0.16 0.14 0.44 -0.75 4.29 3.95 3bdeA1 GLU 18 HB2 -0.39 -0.07 0.06 -0.04 2.09 1.65 3bdeA1 GLU 18 HB3 -1.35 0.10 -0.02 -0.04 1.99 0.67 3bdeA1 GLU 18 HG2 -0.19 0.10 0.03 -0.04 2.34 2.23 3bdeA1 GLU 18 HG3 -0.15 0.05 0.04 -0.04 2.34 2.23 3bdeA1 GLU 19 H -0.03 0.07 -0.38 -0.55 8.60 7.72 3bdeA1 GLU 19 HA 0.18 0.10 0.41 -0.75 4.29 4.22 3bdeA1 GLU 19 HB2 0.13 0.11 -0.00 -0.04 2.09 2.29 3bdeA1 GLU 19 HB3 0.09 0.13 0.05 -0.04 1.99 2.22 3bdeA1 GLU 19 HG2 0.03 -0.00 -0.23 -0.04 2.34 2.10 3bdeA1 GLU 19 HG3 0.16 0.01 -0.02 -0.04 2.34 2.45 3bdeA1 LYS 20 H 0.06 0.46 -0.16 -0.55 8.42 8.23 3bdeA1 LYS 20 HA 0.07 0.00 0.34 -0.75 4.32 3.98 3bdeA1 LYS 20 HB2 0.06 0.00 0.10 -0.04 1.87 1.99 3bdeA1 LYS 20 HB3 0.04 0.08 0.17 -0.04 1.79 2.04 3bdeA1 LYS 20 HG2 0.05 -0.05 -0.14 -0.04 1.46 1.28 3bdeA1 LYS 20 HG3 0.06 0.00 0.00 -0.04 1.46 1.48 3bdeA1 LYS 20 HD2 0.04 0.00 -0.03 -0.04 1.69 1.66 3bdeA1 LYS 20 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 3bdeA1 LYS 20 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 3bdeA1 LYS 20 HE3 0.03 0.03 0.02 -0.04 2.99 3.02 3bdeA1 ARG 21 H 0.04 0.66 -0.18 -0.55 8.46 8.44 3bdeA1 ARG 21 HA 0.05 -0.00 0.41 -0.75 4.34 4.05 3bdeA1 ARG 21 HB2 0.02 0.08 0.13 -0.04 1.90 2.09 3bdeA1 ARG 21 HB3 0.03 0.07 0.13 -0.04 1.80 2.00 3bdeA1 ARG 21 HG2 0.05 0.03 -0.08 -0.04 1.67 1.63 3bdeA1 ARG 21 HG3 0.04 -0.04 0.04 -0.04 1.67 1.66 3bdeA1 ARG 21 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 3bdeA1 ARG 21 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 3bdeA1 PHE 22 H 0.23 0.48 -0.21 -0.55 8.34 8.29 3bdeA1 PHE 22 HA 0.16 0.04 0.41 -0.75 4.62 4.47 3bdeA1 PHE 22 HB2 0.16 0.05 0.11 -0.04 3.15 3.43 3bdeA1 PHE 22 HB3 0.14 0.08 0.16 -0.04 3.06 3.40 3bdeA1 PHE 22 HD2 0.15 0.02 -0.16 -0.04 7.28 7.25 3bdeA1 PHE 22 HE2 -0.16 0.02 -0.28 -0.04 7.38 6.92 3bdeA1 PHE 22 HZ -0.09 -0.00 -0.14 -0.04 7.32 7.05 3bdeA1 LEU 23 H 0.27 0.45 -0.14 -0.55 8.37 8.41 3bdeA1 LEU 23 HA 0.35 0.02 0.34 -0.75 4.35 4.31 3bdeA1 LEU 23 HB2 0.11 0.06 0.15 -0.04 1.64 1.92 3bdeA1 LEU 23 HB3 0.15 -0.02 0.01 -0.04 1.64 1.74 3bdeA1 LEU 23 HG 0.12 0.13 0.03 -0.04 1.64 1.88 3bdeA1 LEU 23 HD13 -0.33 -0.03 -0.08 -0.04 0.93 0.45 3bdeA1 LEU 23 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.95 3bdeA1 VAL 24 H 0.08 0.64 -0.02 -0.55 8.24 8.39 3bdeA1 VAL 24 HA 0.02 0.02 0.39 -0.75 4.13 3.81 3bdeA1 VAL 24 HB 0.03 0.03 0.13 -0.04 2.12 2.28 3bdeA1 VAL 24 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 3bdeA1 VAL 24 HG23 0.04 0.03 0.03 -0.04 0.95 1.02 3bdeA1 ASP 25 H 0.01 0.63 -0.12 -0.55 8.40 8.38 3bdeA1 ASP 25 HA -0.04 -0.00 0.35 -0.75 4.63 4.18 3bdeA1 ASP 25 HB2 0.02 0.11 0.13 -0.04 2.71 2.93 3bdeA1 ASP 25 HB3 0.02 -0.06 0.02 -0.04 2.70 2.64 3bdeA1 ALA 26 H -0.12 0.64 -0.11 -0.55 8.40 8.27 3bdeA1 ALA 26 HA -0.62 -0.02 0.43 -0.75 4.34 3.38 3bdeA1 ALA 26 HB3 -0.18 0.01 0.06 -0.04 1.41 1.27 3bdeA1 LYS 27 H -0.14 0.58 -0.16 -0.55 8.42 8.14 3bdeA1 LYS 27 HA -0.57 -0.01 0.39 -0.75 4.32 3.37 3bdeA1 LYS 27 HB2 0.02 0.04 0.11 -0.04 1.87 2.00 3bdeA1 LYS 27 HB3 -0.06 0.13 0.14 -0.04 1.79 1.95 3bdeA1 LYS 27 HG2 -0.09 0.01 -0.18 -0.04 1.46 1.16 3bdeA1 LYS 27 HG3 0.08 -0.03 -0.01 -0.04 1.46 1.45 3bdeA1 LYS 27 HD2 0.09 -0.04 -0.01 -0.04 1.69 1.68 3bdeA1 LYS 27 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 3bdeA1 LYS 27 HE2 0.10 0.03 -0.02 -0.04 2.99 3.06 3bdeA1 LYS 27 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.97 3bdeA1 LYS 28 H -0.15 0.46 -0.10 -0.55 8.42 8.07 3bdeA1 LYS 28 HA -0.14 0.02 0.33 -0.75 4.32 3.77 3bdeA1 LYS 28 HB2 -0.07 0.01 0.10 -0.04 1.87 1.87 3bdeA1 LYS 28 HB3 -0.09 0.06 0.13 -0.04 1.79 1.86 3bdeA1 LYS 28 HG2 -0.07 0.01 -0.17 -0.04 1.46 1.19 3bdeA1 LYS 28 HG3 -0.07 -0.02 0.02 -0.04 1.46 1.35 3bdeA1 ILE 29 H -0.23 0.55 -0.13 -0.55 8.25 7.90 3bdeA1 ILE 29 HA -0.14 0.02 0.39 -0.75 4.18 3.70 3bdeA1 ILE 29 HB -0.33 0.06 0.15 -0.04 1.89 1.73 3bdeA1 ILE 29 HG12 -0.04 -0.06 0.00 -0.04 1.49 1.36 3bdeA1 ILE 29 HG13 -0.08 0.06 0.07 -0.04 1.21 1.21 3bdeA1 ILE 29 HG23 -0.08 -0.03 -0.15 -0.04 0.93 0.63 3bdeA1 ILE 29 HD13 0.09 -0.02 -0.06 -0.04 0.88 0.85 3bdeA1 LEU 30 H -0.49 0.68 0.03 -0.55 8.37 8.05 3bdeA1 LEU 30 HA -0.16 0.01 0.36 -0.75 4.35 3.81 3bdeA1 LEU 30 HB2 -0.92 0.08 0.06 -0.04 1.64 0.82 3bdeA1 LEU 30 HB3 -0.14 -0.03 -0.00 -0.04 1.64 1.42 3bdeA1 LEU 30 HG -0.75 0.10 0.12 -0.04 1.64 1.07 3bdeA1 LEU 30 HD13 -0.16 -0.02 -0.06 -0.04 0.93 0.64 3bdeA1 LEU 30 HD23 -0.14 -0.02 -0.07 -0.04 0.89 0.62 3bdeA1 SER 31 H -0.63 0.50 -0.10 -0.55 8.46 7.69 3bdeA1 SER 31 HA -0.35 0.05 0.41 -0.75 4.49 3.85 3bdeA1 SER 31 HB2 -0.19 -0.08 0.09 -0.04 3.95 3.73 3bdeA1 SER 31 HB3 -0.62 -0.05 0.11 -0.04 3.93 3.32 3bdeA1 ALA 32 H -0.21 0.24 -0.52 -0.55 8.40 7.35 3bdeA1 ALA 32 HA -0.11 0.05 0.55 -0.75 4.34 4.09 3bdeA1 ALA 32 HB3 -0.11 0.02 0.10 -0.04 1.41 1.39 3bdeA1 ILE 33 H -0.13 0.34 -0.30 -0.55 8.25 7.61 3bdeA1 ILE 33 HA -0.25 -0.04 0.52 -0.75 4.18 3.66 3bdeA1 ILE 33 HB 0.09 0.13 0.14 -0.04 1.89 2.21 3bdeA1 ILE 33 HG12 -0.48 -0.13 0.03 -0.04 1.49 0.87 3bdeA1 ILE 33 HG13 -0.16 0.22 0.09 -0.04 1.21 1.32 3bdeA1 ILE 33 HG23 -0.15 0.02 -0.01 -0.04 0.93 0.76 3bdeA1 ILE 33 HD13 -0.06 -0.02 -0.03 -0.04 0.88 0.73 3bdeA1 ARG 34 H -0.07 0.05 0.21 -0.55 8.46 8.09 3bdeA1 ARG 34 HA -0.01 0.07 0.40 -0.75 4.34 4.05 3bdeA1 ARG 34 HB2 0.02 0.02 0.16 -0.04 1.90 2.07 3bdeA1 ARG 34 HB3 0.05 -0.03 0.12 -0.04 1.80 1.90 3bdeA1 ARG 34 HG2 0.03 0.01 -0.11 -0.04 1.67 1.56 3bdeA1 ARG 34 HG3 0.01 0.01 0.06 -0.04 1.67 1.71 3bdeA1 ARG 34 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 3bdeA1 ARG 34 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.17 3bdeA1 GLY 35 H 0.01 0.14 0.16 -0.55 8.43 8.20 3bdeA1 GLY 35 HA2 0.07 -0.08 0.37 -0.51 4.01 3.86 3bdeA1 GLY 35 HA3 0.16 0.10 0.68 -0.51 4.01 4.44 3bdeA1 VAL 36 H 0.02 0.44 -0.29 -0.55 8.24 7.86 3bdeA1 VAL 36 HA -0.45 0.09 0.57 -0.75 4.13 3.59 3bdeA1 VAL 36 HB -0.09 0.17 0.14 -0.04 2.12 2.30 3bdeA1 VAL 36 HG13 -0.14 -0.04 -0.19 -0.04 0.97 0.56 3bdeA1 VAL 36 HG23 -0.04 0.02 -0.03 -0.04 0.95 0.86 3bdeA1 THR 37 H -0.40 0.66 0.36 -0.55 8.28 8.35 3bdeA1 THR 37 HA -0.23 0.07 0.87 -0.75 4.39 4.35 3bdeA1 THR 37 HB -0.49 -0.13 0.08 -0.04 4.32 3.75 3bdeA1 THR 37 HG23 -0.14 0.03 -0.20 -0.04 1.22 0.86 3bdeA1 HIS 38 H -0.34 0.09 0.15 -0.55 8.41 7.76 3bdeA1 HIS 38 HA -0.03 -0.02 0.32 -0.75 4.63 4.15 3bdeA1 HIS 38 HB2 -0.09 0.23 -0.11 -0.04 3.26 3.25 3bdeA1 HIS 38 HB3 -0.06 -0.06 0.10 -0.04 3.20 3.14 3bdeA1 HIS 38 HD2 -0.07 0.08 -0.14 -0.04 6.97 6.79 3bdeA1 HIS 38 HE1 -0.03 -0.02 0.00 -0.04 7.75 7.66 3bdeA1 PHE 39 H 0.08 0.01 -0.20 -0.55 8.34 7.67 3bdeA1 PHE 39 HA -0.11 0.31 0.66 -0.75 4.62 4.72 3bdeA1 PHE 39 HB2 -0.16 0.07 -0.03 -0.04 3.15 2.98 3bdeA1 PHE 39 HB3 -0.12 -0.06 0.08 -0.04 3.06 2.92 3bdeA1 PHE 39 HD2 -0.16 0.01 -0.19 -0.04 7.28 6.90 3bdeA1 PHE 39 HE2 -0.30 -0.05 -0.13 -0.04 7.38 6.87 3bdeA1 PHE 39 HZ -1.26 -0.06 -0.18 -0.04 7.32 5.78 3bdeA1 GLU 40 H -0.54 0.71 0.34 -0.55 8.60 8.57 3bdeA1 GLU 40 HA -0.10 0.00 0.89 -0.75 4.29 4.33 3bdeA1 GLU 40 HB2 -0.10 0.00 0.07 -0.04 2.09 2.01 3bdeA1 GLU 40 HB3 -0.04 0.00 -0.05 -0.04 1.99 1.86 3bdeA1 GLU 40 HG2 -0.01 0.01 -0.12 -0.04 2.34 2.18 3bdeA1 GLU 40 HG3 -0.03 0.00 -0.44 -0.04 2.34 1.83 3bdeA1 GLN 41 H -0.01 0.23 0.19 -0.55 8.47 8.33 3bdeA1 GLN 41 HA 0.24 0.25 1.02 -0.75 4.36 5.11 3bdeA1 GLN 41 HB2 0.13 -0.02 0.11 -0.04 2.15 2.32 3bdeA1 GLN 41 HB3 0.27 0.01 0.03 -0.04 2.02 2.29 3bdeA1 GLN 41 HG2 0.01 0.05 -0.01 -0.04 2.40 2.41 3bdeA1 GLN 41 HG3 0.10 -0.04 -0.12 -0.04 2.39 2.29 3bdeA1 GLN 41 HE21 0.12 0.68 0.20 -0.04 6.97 7.93 3bdeA1 GLN 41 HE22 -0.10 -0.05 -0.01 -0.04 7.69 7.49 3bdeA1 LEU 42 H 0.23 0.64 0.39 -0.55 8.37 9.09 3bdeA1 LEU 42 HA 0.10 0.16 0.88 -0.75 4.35 4.74 3bdeA1 LEU 42 HB2 0.09 -0.09 -0.07 -0.04 1.64 1.53 3bdeA1 LEU 42 HB3 0.06 0.08 -0.08 -0.04 1.64 1.65 3bdeA1 LEU 42 HG 0.04 -0.06 -0.61 -0.04 1.64 0.97 3bdeA1 LEU 42 HD13 0.03 -0.00 -0.22 -0.04 0.93 0.69 3bdeA1 LEU 42 HD23 0.02 0.05 -0.16 -0.04 0.89 0.76 3bdeA1 ARG 43 H 0.09 0.21 0.20 -0.55 8.46 8.40 3bdeA1 ARG 43 HA 0.10 0.22 0.99 -0.75 4.34 4.89 3bdeA1 ARG 43 HB2 0.13 -0.04 0.08 -0.04 1.90 2.03 3bdeA1 ARG 43 HB3 0.04 -0.03 0.11 -0.04 1.80 1.87 3bdeA1 ARG 43 HG2 -0.08 0.13 -0.11 -0.04 1.67 1.56 3bdeA1 ARG 43 HG3 -0.12 0.05 0.14 -0.04 1.67 1.70 3bdeA1 ARG 43 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.16 3bdeA1 ARG 43 HD3 -0.02 0.01 0.00 -0.04 3.22 3.18 3bdeA1 GLN 44 H -0.13 0.67 0.02 -0.55 8.47 8.49 3bdeA1 GLN 44 HA -0.00 -0.01 0.53 -0.75 4.36 4.12 3bdeA1 GLN 44 HB2 -0.03 -0.10 -0.36 -0.04 2.15 1.61 3bdeA1 GLN 44 HB3 -0.03 0.29 -0.18 -0.04 2.02 2.06 3bdeA1 GLN 44 HG2 0.02 -0.05 -0.08 -0.04 2.40 2.26 3bdeA1 GLN 44 HG3 0.06 -0.06 -0.15 -0.04 2.39 2.20 3bdeA1 GLN 44 HE21 0.03 0.36 -0.01 -0.04 6.97 7.31 3bdeA1 GLN 44 HE22 0.04 0.43 -0.01 -0.04 7.69 8.10 3bdeA1 ILE 45 H -0.00 0.04 0.15 -0.55 8.25 7.88 3bdeA1 ILE 45 HA -0.03 0.28 0.83 -0.75 4.18 4.51 3bdeA1 ILE 45 HB -0.01 -0.00 0.08 -0.04 1.89 1.91 3bdeA1 ILE 45 HG12 0.00 0.01 0.05 -0.04 1.49 1.51 3bdeA1 ILE 45 HG13 0.00 -0.01 -0.17 -0.04 1.21 0.99 3bdeA1 ILE 45 HG23 -0.01 0.04 -0.21 -0.04 0.93 0.70 3bdeA1 ILE 45 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.81 3bdeA1 SER 46 H 0.01 -0.01 0.05 -0.55 8.46 7.96 3bdeA1 SER 46 HA 0.00 0.14 0.63 -0.75 4.49 4.50 3bdeA1 SER 46 HB2 0.01 0.02 0.12 -0.04 3.95 4.06 3bdeA1 SER 46 HB3 0.02 -0.01 0.13 -0.04 3.93 4.04 3bdeA1 PRO 47 HA -0.01 0.19 0.50 -0.51 4.44 4.62 3bdeA1 PRO 47 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 3bdeA1 PRO 47 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 3bdeA1 PRO 47 HG2 -0.00 0.00 0.05 -0.04 2.03 2.03 3bdeA1 PRO 47 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 3bdeA1 PRO 47 HD2 0.00 -0.01 0.25 -0.04 3.68 3.88 3bdeA1 PRO 47 HD3 -0.00 0.25 0.29 -0.04 3.65 4.15 3bdeA1 LYS 48 H 0.00 0.01 -0.21 -0.55 8.42 7.67 3bdeA1 LYS 48 HA -0.00 0.09 0.37 -0.75 4.32 4.02 3bdeA1 ILE 49 H 0.02 0.11 -0.22 -0.55 8.25 7.61 3bdeA1 ILE 49 HA 0.01 0.12 0.69 -0.75 4.18 4.24 3bdeA1 ILE 49 HB 0.08 -0.04 -0.05 -0.04 1.89 1.84 3bdeA1 ILE 49 HG12 0.28 -0.02 -0.09 -0.04 1.49 1.61 3bdeA1 ILE 49 HG13 0.13 0.04 -0.03 -0.04 1.21 1.32 3bdeA1 ILE 49 HG23 0.14 -0.02 -0.10 -0.04 0.93 0.91 3bdeA1 ILE 49 HD13 0.21 -0.01 -0.09 -0.04 0.88 0.96 3bdeA1 ASP 50 H -0.21 0.13 -0.01 -0.55 8.40 7.76 3bdeA1 ASP 50 HA -0.12 0.24 0.60 -0.75 4.63 4.59 3bdeA1 ASP 50 HB2 -0.14 0.06 -0.02 -0.04 2.71 2.57 3bdeA1 ASP 50 HB3 -0.30 -0.03 0.14 -0.04 2.70 2.47 3bdeA1 TYR 51 H -0.01 0.48 -0.26 -0.55 8.29 7.95 3bdeA1 TYR 51 HA -0.20 0.09 0.55 -0.75 4.56 4.25 3bdeA1 TYR 51 HB2 -0.04 -0.01 -0.11 -0.04 3.06 2.86 3bdeA1 TYR 51 HB3 -0.07 -0.04 -0.11 -0.04 2.98 2.71 3bdeA1 TYR 51 HD2 -0.00 -0.06 -0.23 -0.04 7.15 6.81 3bdeA1 TYR 51 HE2 0.01 -0.02 -0.28 -0.04 6.85 6.52 3bdeA1 HIS 52 H -0.22 0.26 0.20 -0.55 8.41 8.10 3bdeA1 HIS 52 HA -0.34 0.29 0.86 -0.75 4.63 4.68 3bdeA1 HIS 52 HB2 -0.64 -0.02 0.24 -0.04 3.26 2.80 3bdeA1 HIS 52 HB3 -1.08 -0.03 0.14 -0.04 3.20 2.19 3bdeA1 HIS 52 HD2 -0.19 0.11 -0.34 -0.04 6.97 6.50 3bdeA1 HIS 52 HE1 -0.10 0.03 0.02 -0.04 7.75 7.66 3bdeA1 PHE 53 H -0.30 0.50 0.37 -0.55 8.34 8.35 3bdeA1 PHE 53 HA -0.17 0.17 1.13 -0.75 4.62 5.00 3bdeA1 PHE 53 HB2 -1.60 -0.05 0.00 -0.04 3.15 1.46 3bdeA1 PHE 53 HB3 -0.47 0.09 0.14 -0.04 3.06 2.78 3bdeA1 PHE 53 HD2 -0.14 0.08 0.04 -0.04 7.28 7.22 3bdeA1 PHE 53 HE2 0.04 -0.03 -0.01 -0.04 7.38 7.35 3bdeA1 PHE 53 HZ 0.00 -0.08 -0.00 -0.04 7.32 7.19 3bdeA1 GLY 54 H 0.08 0.64 0.32 -0.55 8.43 8.93 3bdeA1 GLY 54 HA2 0.04 0.23 0.95 -0.51 4.01 4.73 3bdeA1 GLY 54 HA3 0.06 -0.01 0.34 -0.51 4.01 3.89 3bdeA1 PHE 55 H 0.28 0.55 0.41 -0.55 8.34 9.02 3bdeA1 PHE 55 HA -0.08 0.33 1.01 -0.75 4.62 5.11 3bdeA1 PHE 55 HB2 0.14 -0.08 0.13 -0.04 3.15 3.30 3bdeA1 PHE 55 HB3 -0.18 0.09 0.09 -0.04 3.06 3.01 3bdeA1 PHE 55 HD2 0.27 0.09 0.07 -0.04 7.28 7.67 3bdeA1 PHE 55 HE2 0.43 -0.02 -0.06 -0.04 7.38 7.69 3bdeA1 PHE 55 HZ 0.38 -0.00 -0.10 -0.04 7.32 7.55 3bdeA1 SER 56 H -0.21 0.59 0.26 -0.55 8.46 8.55 3bdeA1 SER 56 HA -0.08 0.34 0.80 -0.75 4.49 4.79 3bdeA1 SER 56 HB2 -0.01 -0.07 -0.09 -0.04 3.95 3.74 3bdeA1 SER 56 HB3 -0.08 -0.04 0.09 -0.04 3.93 3.87 3bdeA1 GLU 58 HA -0.19 0.06 0.53 -0.75 4.29 3.94 3bdeA1 GLU 58 HB2 0.00 -0.08 -0.02 -0.04 2.09 1.95 3bdeA1 GLU 58 HB3 -0.03 0.06 -0.07 -0.04 1.99 1.91 3bdeA1 GLU 58 HG2 -0.03 -0.05 0.06 -0.04 2.34 2.28 3bdeA1 GLU 58 HG3 -0.04 -0.00 0.00 -0.04 2.34 2.26 3bdeA1 PHE 59 H -0.02 0.77 0.32 -0.55 8.34 8.85 3bdeA1 PHE 59 HA -0.04 0.23 0.87 -0.75 4.62 4.92 3bdeA1 PHE 59 HB2 -0.08 0.06 0.05 -0.04 3.15 3.14 3bdeA1 PHE 59 HB3 0.00 -0.20 0.03 -0.04 3.06 2.85 3bdeA1 PHE 59 HD2 -0.23 0.02 -0.12 -0.04 7.28 6.90 3bdeA1 PHE 59 HE2 -0.29 -0.03 -0.15 -0.04 7.38 6.86 3bdeA1 PHE 59 HZ -1.34 -0.03 -0.09 -0.04 7.32 5.82 3bdeA1 ALA 60 H 0.13 0.14 0.15 -0.55 8.40 8.27 3bdeA1 ALA 60 HA 0.05 0.10 0.44 -0.75 4.34 4.18 3bdeA1 ALA 60 HB3 0.05 -0.02 0.10 -0.04 1.41 1.50 3bdeA1 ASP 61 H 0.13 0.06 -0.11 -0.55 8.40 7.94 3bdeA1 ASP 61 HA 0.07 0.57 0.49 -0.75 4.63 5.00 3bdeA1 ASP 61 HB2 0.04 -0.11 0.21 -0.04 2.71 2.82 3bdeA1 ASP 61 HB3 0.05 0.21 -0.02 -0.04 2.70 2.90 3bdeA1 GLN 62 H 0.06 0.24 0.17 -0.55 8.47 8.39 3bdeA1 GLN 62 HA 0.12 0.12 0.47 -0.75 4.36 4.32 3bdeA1 GLN 62 HB2 0.06 0.11 0.13 -0.04 2.15 2.41 3bdeA1 GLN 62 HB3 0.03 -0.01 0.12 -0.04 2.02 2.11 3bdeA1 GLN 62 HG2 0.01 0.04 -0.01 -0.04 2.40 2.40 3bdeA1 GLN 62 HG3 -0.02 -0.04 -0.16 -0.04 2.39 2.13 3bdeA1 GLN 62 HE21 -0.34 0.05 -0.03 -0.04 6.97 6.61 3bdeA1 GLN 62 HE22 -0.16 -0.09 0.04 -0.04 7.69 7.43 3bdeA1 ALA 63 H 0.02 0.12 -0.14 -0.55 8.40 7.85 3bdeA1 ALA 63 HA -0.02 0.09 0.40 -0.75 4.34 4.06 3bdeA1 ALA 63 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 3bdeA1 ALA 64 H 0.04 0.09 -0.22 -0.55 8.40 7.76 3bdeA1 ALA 64 HA 0.04 0.06 0.37 -0.75 4.34 4.06 3bdeA1 ALA 64 HB3 0.16 0.03 0.12 -0.04 1.41 1.68 3bdeA1 TYR 65 H -0.05 0.31 -0.26 -0.55 8.29 7.75 3bdeA1 TYR 65 HA -1.64 0.07 0.44 -0.75 4.56 2.68 3bdeA1 TYR 65 HB2 -0.41 0.07 0.07 -0.04 3.06 2.76 3bdeA1 TYR 65 HB3 -0.25 0.07 0.20 -0.04 2.98 2.96 3bdeA1 TYR 65 HD2 -0.49 -0.01 0.01 -0.04 7.15 6.62 3bdeA1 TYR 65 HE2 -0.39 -0.01 -0.07 -0.04 6.85 6.34 3bdeA1 THR 66 H -0.14 0.65 0.02 -0.55 8.28 8.25 3bdeA1 THR 66 HA -0.29 0.00 0.43 -0.75 4.39 3.78 3bdeA1 THR 66 HB -0.09 0.08 0.15 -0.04 4.32 4.41 3bdeA1 THR 66 HG23 -0.10 -0.01 -0.08 -0.04 1.22 0.98 3bdeA1 ARG 67 H -0.07 0.52 -0.18 -0.55 8.46 8.18 3bdeA1 ARG 67 HA -0.02 -0.00 0.44 -0.75 4.34 4.01 3bdeA1 ARG 67 HB2 0.02 0.07 0.12 -0.04 1.90 2.07 3bdeA1 ARG 67 HB3 0.05 -0.03 0.01 -0.04 1.80 1.78 3bdeA1 ARG 67 HG2 -0.00 -0.04 0.00 -0.04 1.67 1.59 3bdeA1 ARG 67 HG3 -0.02 0.05 0.03 -0.04 1.67 1.69 3bdeA1 ARG 67 HD2 0.02 -0.04 -0.19 -0.04 3.22 2.97 3bdeA1 ARG 67 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.15 3bdeA1 TYR 68 H 0.01 0.51 -0.17 -0.55 8.29 8.09 3bdeA1 TYR 68 HA -0.00 0.01 0.54 -0.75 4.56 4.36 3bdeA1 TYR 68 HB2 0.13 0.05 0.06 -0.04 3.06 3.26 3bdeA1 TYR 68 HB3 -0.36 0.14 0.21 -0.04 2.98 2.93 3bdeA1 TYR 68 HD2 -0.10 0.03 -0.04 -0.04 7.15 7.00 3bdeA1 TYR 68 HE2 -0.07 -0.01 -0.06 -0.04 6.85 6.67 3bdeA1 ASN 69 H -0.15 0.57 -0.06 -0.55 8.53 8.34 3bdeA1 ASN 69 HA -0.68 -0.02 0.31 -0.75 4.76 3.62 3bdeA1 ASN 69 HB2 -0.32 0.01 0.09 -0.04 2.88 2.62 3bdeA1 ASN 69 HB3 -0.21 0.12 0.15 -0.04 2.79 2.80 3bdeA1 ASN 69 HD21 -0.06 -0.05 -0.10 -0.04 7.03 6.77 3bdeA1 ASN 69 HD22 -0.10 0.05 -0.20 -0.04 7.74 7.45 3bdeA1 ASP 70 H -0.09 0.46 -0.26 -0.55 8.40 7.96 3bdeA1 ASP 70 HA -0.02 0.06 0.50 -0.75 4.63 4.42 3bdeA1 ASP 70 HB2 -0.04 0.07 0.05 -0.04 2.71 2.75 3bdeA1 ASP 70 HB3 -0.04 -0.08 0.09 -0.04 2.70 2.63 3bdeA1 HIS 71 H 0.03 0.38 -0.43 -0.55 8.41 7.84 3bdeA1 HIS 71 HA -0.02 0.07 0.45 -0.75 4.63 4.37 3bdeA1 HIS 71 HB2 -0.03 0.26 0.27 -0.04 3.26 3.73 3bdeA1 HIS 71 HB3 -0.05 -0.09 0.19 -0.04 3.20 3.20 3bdeA1 HIS 71 HD2 0.01 0.05 0.08 -0.04 6.97 7.07 3bdeA1 HIS 71 HE1 -0.01 0.02 0.05 -0.04 7.75 7.77 3bdeA1 PRO 72 HA -0.04 0.10 0.49 -0.51 4.44 4.47 3bdeA1 PRO 72 HB2 -0.08 0.00 0.05 -0.04 2.28 2.22 3bdeA1 PRO 72 HB3 -0.06 0.04 0.11 -0.04 2.02 2.06 3bdeA1 PRO 72 HG2 -0.23 0.03 0.12 -0.04 2.03 1.91 3bdeA1 PRO 72 HG3 -0.15 0.08 0.14 -0.04 2.03 2.06 3bdeA1 PRO 72 HD2 -1.18 0.06 0.26 -0.04 3.68 2.78 3bdeA1 PRO 72 HD3 -0.34 0.23 0.29 -0.04 3.65 3.79 3bdeA1 ASP 73 H 0.50 0.15 -0.17 -0.55 8.40 8.33 3bdeA1 ASP 73 HA 0.09 0.06 0.47 -0.75 4.63 4.49 3bdeA1 ASP 73 HB2 0.08 0.03 0.02 -0.04 2.71 2.80 3bdeA1 ASP 73 HB3 0.02 0.05 -0.04 -0.04 2.70 2.69 3bdeA1 HIS 74 H 0.18 0.21 -0.24 -0.55 8.41 8.02 3bdeA1 HIS 74 HA -0.04 0.01 0.51 -0.75 4.63 4.35 3bdeA1 HIS 74 HB2 -0.45 -0.02 0.09 -0.04 3.26 2.84 3bdeA1 HIS 74 HB3 -0.23 0.25 0.12 -0.04 3.20 3.30 3bdeA1 HIS 74 HD2 -0.17 -0.05 -0.02 -0.04 6.97 6.69 3bdeA1 HIS 74 HE1 -0.15 -0.04 -0.04 -0.04 7.75 7.47 3bdeA1 VAL 75 H 0.02 0.64 -0.06 -0.55 8.24 8.29 3bdeA1 VAL 75 HA -0.14 0.03 0.45 -0.75 4.13 3.72 3bdeA1 VAL 75 HB -0.02 0.03 0.12 -0.04 2.12 2.21 3bdeA1 VAL 75 HG13 -0.03 -0.03 -0.07 -0.04 0.97 0.79 3bdeA1 VAL 75 HG23 -0.01 0.06 -0.05 -0.04 0.95 0.91 3bdeA1 ALA 76 H 0.01 0.58 -0.21 -0.55 8.40 8.23 3bdeA1 ALA 76 HA -0.01 0.01 0.41 -0.75 4.34 4.00 3bdeA1 ALA 76 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 3bdeA1 PHE 77 H 0.12 0.56 -0.16 -0.55 8.34 8.31 3bdeA1 PHE 77 HA -0.01 -0.02 0.38 -0.75 4.62 4.22 3bdeA1 PHE 77 HB2 -0.04 0.07 0.13 -0.04 3.15 3.27 3bdeA1 PHE 77 HB3 -0.12 0.14 0.18 -0.04 3.06 3.22 3bdeA1 PHE 77 HD2 -0.04 0.05 -0.08 -0.04 7.28 7.16 3bdeA1 PHE 77 HE2 0.08 0.01 -0.08 -0.04 7.38 7.35 3bdeA1 PHE 77 HZ -0.22 -0.00 -0.07 -0.04 7.32 6.98 3bdeA1 VAL 78 H -0.12 0.66 -0.18 -0.55 8.24 8.05 3bdeA1 VAL 78 HA -0.12 -0.08 0.50 -0.75 4.13 3.67 3bdeA1 VAL 78 HB -0.21 0.14 0.15 -0.04 2.12 2.16 3bdeA1 VAL 78 HG13 -0.12 -0.02 -0.07 -0.04 0.97 0.72 3bdeA1 VAL 78 HG23 -0.51 0.04 0.02 -0.04 0.95 0.45 3bdeA1 ARG 79 H -0.07 0.56 -0.07 -0.55 8.46 8.33 3bdeA1 ARG 79 HA -0.02 0.02 0.44 -0.75 4.34 4.02 3bdeA1 ARG 79 HB2 -0.03 0.04 0.13 -0.04 1.90 2.00 3bdeA1 ARG 79 HB3 -0.03 0.05 0.18 -0.04 1.80 1.96 3bdeA1 ARG 79 HG2 -0.01 0.01 -0.22 -0.04 1.67 1.40 3bdeA1 ARG 79 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.61 3bdeA1 ARG 79 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.11 3bdeA1 ARG 79 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 3bdeA1 ASP 80 H -0.06 0.64 -0.05 -0.55 8.40 8.38 3bdeA1 ASP 80 HA -0.02 0.12 0.55 -0.75 4.63 4.53 3bdeA1 ASP 80 HB2 -0.02 0.08 0.03 -0.04 2.71 2.77 3bdeA1 ASP 80 HB3 -0.00 -0.06 0.03 -0.04 2.70 2.62 3bdeA1 ARG 81 H -0.20 0.40 -0.07 -0.55 8.46 8.03 3bdeA1 ARG 81 HA -0.00 0.16 0.94 -0.75 4.34 4.69 3bdeA1 ARG 81 HB2 -1.00 0.12 0.15 -0.04 1.90 1.13 3bdeA1 ARG 81 HB3 -0.09 -0.08 0.01 -0.04 1.80 1.59 3bdeA1 ARG 81 HG2 -0.07 -0.03 -0.18 -0.04 1.67 1.35 3bdeA1 ARG 81 HG3 0.07 -0.03 -0.05 -0.04 1.67 1.61 3bdeA1 ARG 81 HD2 0.03 0.22 -0.15 -0.04 3.22 3.28 3bdeA1 ARG 81 HD3 0.05 -0.03 -0.13 -0.04 3.22 3.07 3bdeA1 TRP 82 H -0.28 0.48 0.24 -0.55 7.97 7.86 3bdeA1 TRP 82 HA -0.04 -0.03 0.29 -0.75 4.62 4.08 3bdeA1 TRP 82 HB2 -0.35 -0.02 0.07 -0.04 3.23 2.88 3bdeA1 TRP 82 HB3 -0.23 0.09 0.27 -0.04 3.23 3.32 3bdeA1 TRP 82 HD1 -0.18 0.07 -0.23 -0.04 7.22 6.84 3bdeA1 TRP 82 HE1 -1.26 -0.00 -0.14 -0.04 10.20 8.76 3bdeA1 TRP 82 HE3 0.39 0.01 -0.09 -0.04 7.59 7.86 3bdeA1 TRP 82 HZ2 -0.84 -0.02 -0.16 -0.04 7.44 6.38 3bdeA1 TRP 82 HZ3 -0.37 -0.01 -0.12 -0.04 7.13 6.58 3bdeA1 TRP 82 HH2 -0.49 -0.06 -0.19 -0.04 7.19 6.41 3bdeA1 VAL 83 H 0.12 0.65 0.12 -0.55 8.24 8.58 3bdeA1 VAL 83 HA 0.11 -0.00 0.32 -0.75 4.13 3.80 3bdeA1 VAL 83 HB 0.04 0.20 0.14 -0.04 2.12 2.45 3bdeA1 VAL 83 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.85 3bdeA1 VAL 83 HG23 0.13 -0.01 0.02 -0.04 0.95 1.05 3bdeA1 PRO 84 HA -0.04 0.08 0.55 -0.51 4.44 4.52 3bdeA1 PRO 84 HB2 -0.01 0.02 -0.10 -0.04 2.28 2.15 3bdeA1 PRO 84 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 3bdeA1 PRO 84 HG2 -0.01 0.21 -0.18 -0.04 2.03 2.00 3bdeA1 PRO 84 HG3 -0.01 0.01 -0.01 -0.04 2.03 1.98 3bdeA1 PRO 84 HD2 -0.03 -0.04 -0.85 -0.04 3.68 2.71 3bdeA1 PRO 84 HD3 -0.01 0.24 -0.12 -0.04 3.65 3.73 3bdeA1 GLU 85 H -0.16 0.44 -0.24 -0.55 8.60 8.09 3bdeA1 GLU 85 HA -0.27 0.11 0.77 -0.75 4.29 4.14 3bdeA1 GLU 85 HB2 -0.21 0.18 0.07 -0.04 2.09 2.09 3bdeA1 GLU 85 HB3 -0.30 -0.22 0.08 -0.04 1.99 1.51 3bdeA1 GLU 85 HG2 0.10 -0.06 -0.10 -0.04 2.34 2.24 3bdeA1 GLU 85 HG3 0.04 0.12 -0.04 -0.04 2.34 2.42 3bdeA1 VAL 86 H -0.45 0.69 0.09 -0.55 8.24 8.02 3bdeA1 VAL 86 HA -0.53 -0.06 0.85 -0.75 4.13 3.63 3bdeA1 VAL 86 HB -0.99 0.15 0.05 -0.04 2.12 1.29 3bdeA1 VAL 86 HG13 -0.37 -0.02 -0.22 -0.04 0.97 0.32 3bdeA1 VAL 86 HG23 -2.04 -0.03 -0.06 -0.04 0.95 -1.22 3bdeA1 GLU 87 H -0.19 0.36 0.37 -0.55 8.60 8.59 3bdeA1 GLU 87 HA -0.09 0.11 0.51 -0.75 4.29 4.07 3bdeA1 GLU 87 HB2 -0.12 -0.03 -0.26 -0.04 2.09 1.64 3bdeA1 GLU 87 HB3 -0.10 -0.01 -0.10 -0.04 1.99 1.74 3bdeA1 GLU 87 HG2 -0.09 -0.01 -0.09 -0.04 2.34 2.11 3bdeA1 GLU 87 HG3 -0.06 -0.01 -0.26 -0.04 2.34 1.96 3bdeA1 LYS 88 H 0.03 0.33 0.26 -0.55 8.42 8.48 3bdeA1 LYS 88 HA 0.15 0.15 0.51 -0.75 4.32 4.38 3bdeA1 LYS 88 HB2 0.15 -0.00 0.06 -0.04 1.87 2.04 3bdeA1 LYS 88 HB3 0.02 0.14 -0.02 -0.04 1.79 1.90 3bdeA1 LYS 88 HG2 -0.05 -0.06 -0.12 -0.04 1.46 1.19 3bdeA1 LYS 88 HG3 0.09 -0.11 -0.03 -0.04 1.46 1.37 3bdeA1 LYS 88 HD2 -0.33 -0.01 -0.07 -0.04 1.69 1.24 3bdeA1 LYS 88 HD3 -0.11 0.01 -0.05 -0.04 1.68 1.49 3bdeA1 LYS 88 HE2 -0.19 -0.04 -0.03 -0.04 2.99 2.70 3bdeA1 LYS 88 HE3 -0.34 0.00 0.05 -0.04 2.99 2.66 3bdeA1 PHE 89 H 0.04 0.31 0.22 -0.55 8.34 8.36 3bdeA1 PHE 89 HA 0.12 0.16 0.78 -0.75 4.62 4.93 3bdeA1 PHE 89 HB2 0.40 0.05 0.09 -0.04 3.15 3.65 3bdeA1 PHE 89 HB3 0.30 0.01 -0.27 -0.04 3.06 3.07 3bdeA1 PHE 89 HD2 0.24 -0.02 -0.32 -0.04 7.28 7.14 3bdeA1 PHE 89 HE2 0.22 0.02 -0.11 -0.04 7.38 7.48 3bdeA1 PHE 89 HZ 0.17 0.01 -0.07 -0.04 7.32 7.39 3bdeA1 LEU 90 H 0.07 0.57 0.38 -0.55 8.37 8.84 3bdeA1 LEU 90 HA -0.10 0.17 0.76 -0.75 4.35 4.42 3bdeA1 LEU 90 HB2 -0.26 -0.11 0.09 -0.04 1.64 1.31 3bdeA1 LEU 90 HB3 -0.08 0.08 -0.05 -0.04 1.64 1.56 3bdeA1 LEU 90 HG -0.22 -0.02 -0.27 -0.04 1.64 1.09 3bdeA1 LEU 90 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.72 3bdeA1 LEU 90 HD23 -0.02 0.03 0.06 -0.04 0.89 0.92 3bdeA1 GLU 91 H 0.09 0.22 0.16 -0.55 8.60 8.52 3bdeA1 GLU 91 HA 0.16 0.18 1.03 -0.75 4.29 4.90 3bdeA1 GLU 91 HB2 0.18 -0.02 0.16 -0.04 2.09 2.37 3bdeA1 GLU 91 HB3 0.22 0.04 0.00 -0.04 1.99 2.21 3bdeA1 GLU 91 HG2 0.28 0.03 0.00 -0.04 2.34 2.61 3bdeA1 GLU 91 HG3 0.54 -0.05 -0.08 -0.04 2.34 2.71 3bdeA1 ILE 92 H -0.02 0.64 0.18 -0.55 8.25 8.50 3bdeA1 ILE 92 HA -0.12 0.12 0.77 -0.75 4.18 4.20 3bdeA1 ILE 92 HB -0.14 -0.04 0.06 -0.04 1.89 1.73 3bdeA1 ILE 92 HG12 -0.06 0.05 -0.07 -0.04 1.49 1.38 3bdeA1 ILE 92 HG13 -0.04 -0.09 -0.72 -0.04 1.21 0.32 3bdeA1 ILE 92 HG23 -0.47 0.01 -0.10 -0.04 0.93 0.33 3bdeA1 ILE 92 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 3bdeA1 ASP 93 H -0.15 0.21 0.14 -0.55 8.40 8.05 3bdeA1 ASP 93 HA -0.09 0.29 1.08 -0.75 4.63 5.15 3bdeA1 ASP 93 HB2 0.05 -0.03 0.04 -0.04 2.71 2.73 3bdeA1 ASP 93 HB3 0.04 0.06 -0.07 -0.04 2.70 2.70 3bdeA1 TYR 94 H 0.06 0.70 0.34 -0.55 8.29 8.84 3bdeA1 TYR 94 HA 0.03 0.18 1.07 -0.75 4.56 5.08 3bdeA1 TYR 94 HB2 0.00 -0.02 0.04 -0.04 3.06 3.05 3bdeA1 TYR 94 HB3 0.01 0.07 -0.06 -0.04 2.98 2.96 3bdeA1 TYR 94 HD2 0.01 0.04 -0.06 -0.04 7.15 7.09 3bdeA1 TYR 94 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.71 3bdeA1 VAL 95 H 0.16 0.23 0.17 -0.55 8.24 8.25 3bdeA1 VAL 95 HA 0.08 0.20 0.61 -0.75 4.13 4.26 3bdeA1 VAL 95 HB 0.05 0.13 0.07 -0.04 2.12 2.34 3bdeA1 VAL 95 HG13 0.07 -0.00 -0.22 -0.04 0.97 0.77 3bdeA1 VAL 95 HG23 0.06 0.01 -0.11 -0.04 0.95 0.87 3bdeA1 PRO 96 HA -0.00 -0.02 0.48 -0.51 4.44 4.38 3bdeA1 PRO 96 HB2 0.01 0.08 0.02 -0.04 2.28 2.35 3bdeA1 PRO 96 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 3bdeA1 PRO 96 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 3bdeA1 PRO 96 HG3 0.01 0.02 0.07 -0.04 2.03 2.08 3bdeA1 PRO 96 HD2 0.03 0.15 0.20 -0.04 3.68 4.02 3bdeA1 PRO 96 HD3 0.04 0.15 0.17 -0.04 3.65 3.96 3bdeA1 LEU 97 H -0.01 0.04 0.10 -0.55 8.37 7.96 3bdeA1 LEU 97 HA 0.02 0.04 0.29 -0.75 4.35 3.94 3bdeA1 LEU 97 HB2 -0.00 -0.00 0.11 -0.04 1.64 1.71 3bdeA1 LEU 97 HB3 -0.00 -0.02 0.10 -0.04 1.64 1.67 3bdeA1 LEU 97 HG 0.01 0.02 0.05 -0.04 1.64 1.67 3bdeA1 LEU 97 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 3bdeA1 LEU 97 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 3bdeA1 GLY 98 H 0.02 -0.00 0.09 -0.55 8.43 7.99