============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 4 1.000 -81.953 11.226 -32.470 -99.200 -91.000 PHE 18 1.000 -84.980 18.407 -21.433 -99.200 -91.000 HIS 19 0.900 -75.434 14.615 -19.465 -99.200 -91.000 HIS 43 0.900 -53.678 -4.311 13.282 -99.200 -91.000 PHE 86 1.000 -22.161 -11.312 7.810 -99.200 -91.000 TRP 88 1.040 -17.835 -13.117 2.226 -99.200 -91.000 TRP6 88 1.020 -17.999 -11.495 3.983 -99.200 -91.000 HIS 89 0.900 -18.068 -21.526 7.267 -99.200 -91.000 HIS 90 0.900 -19.783 -21.381 0.733 -99.200 -91.000 PHE 92 1.000 -18.863 -28.168 5.963 -99.200 -91.000 PHE 101 1.000 -3.605 -43.780 14.163 -99.200 -91.000 PHE 102 1.000 -3.355 -39.175 19.035 -99.200 -91.000 HIS 103 0.900 -7.616 -33.666 14.223 -99.200 -91.000 PHE 109 1.000 10.755 -38.561 10.319 -99.200 -91.000 PHE 110 1.000 17.802 -39.077 13.286 -99.200 -91.000 HIS 115 0.900 26.101 -27.160 19.716 -99.200 -91.000 PHE 117 1.000 29.080 -29.265 27.203 -99.200 -91.000 PHE 127 1.000 48.490 -42.840 19.395 -99.200 -91.000 HIS 143 0.900 60.560 -59.753 44.207 -99.200 -91.000 PHE 147 1.000 67.870 -59.621 57.281 -99.200 -91.000 HIS 165 0.900 79.199 -82.797 68.351 -99.200 -91.000 PHE 166 1.000 71.380 -85.002 65.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bafA11 MET 1 HA -0.06 -0.03 0.17 -0.75 4.52 3.85 2bafA11 MET 1 HB2 -0.03 0.02 0.06 -0.04 2.15 2.15 2bafA11 MET 1 HB3 -0.03 -0.17 0.13 -0.04 2.03 1.92 2bafA11 MET 1 HG2 -0.04 -0.00 -0.02 -0.04 2.63 2.53 2bafA11 MET 1 HG3 -0.08 -0.01 -0.21 -0.04 2.56 2.23 2bafA11 MET 1 HE3 -0.04 0.00 -0.02 -0.04 2.10 2.00 2bafA11 GLY 2 H -0.04 0.10 0.08 -0.55 8.43 8.02 2bafA11 GLY 2 HA2 -0.23 -0.02 0.52 -0.51 4.01 3.77 2bafA11 GLY 2 HA3 -0.02 -0.00 0.32 -0.51 4.01 3.80 2bafA11 THR 3 H -0.38 -0.03 0.21 -0.55 8.28 7.54 2bafA11 THR 3 HA 0.07 0.05 0.44 -0.75 4.39 4.19 2bafA11 THR 3 HB -0.02 0.19 -0.14 -0.04 4.32 4.30 2bafA11 THR 3 HG23 -0.10 0.08 -0.16 -0.04 1.22 0.99 2bafA11 PHE 4 H -0.43 0.07 0.18 -0.55 8.34 7.61 2bafA11 PHE 4 HA -0.01 0.04 0.39 -0.75 4.62 4.29 2bafA11 PHE 4 HB2 -0.02 0.07 -0.04 -0.04 3.15 3.11 2bafA11 PHE 4 HB3 -0.03 0.10 0.11 -0.04 3.06 3.20 2bafA11 PHE 4 HD2 -0.02 0.03 -0.13 -0.04 7.28 7.12 2bafA11 PHE 4 HE2 -0.01 0.02 -0.01 -0.04 7.38 7.34 2bafA11 PHE 4 HZ -0.01 0.02 -0.00 -0.04 7.32 7.29 2bafA11 ARG 5 H 0.20 0.14 0.28 -0.55 8.46 8.52 2bafA11 ARG 5 HA 0.04 0.04 0.39 -0.75 4.34 4.06 2bafA11 ARG 5 HB2 0.01 -0.08 0.14 -0.04 1.90 1.94 2bafA11 ARG 5 HB3 0.04 0.11 -0.07 -0.04 1.80 1.85 2bafA11 ARG 5 HG2 0.07 -0.13 -0.21 -0.04 1.67 1.35 2bafA11 ARG 5 HG3 -0.01 0.21 -0.08 -0.04 1.67 1.75 2bafA11 ARG 5 HD2 -0.02 -0.03 -0.09 -0.04 3.22 3.04 2bafA11 ARG 5 HD3 -0.12 0.03 -0.05 -0.04 3.22 3.05 2bafA11 GLU 6 H 0.07 0.31 0.18 -0.55 8.60 8.62 2bafA11 GLU 6 HA 0.02 0.02 0.35 -0.75 4.29 3.93 2bafA11 GLU 6 HB2 0.01 0.18 -0.12 -0.04 2.09 2.12 2bafA11 GLU 6 HB3 0.00 -0.17 0.19 -0.04 1.99 1.98 2bafA11 GLU 6 HG2 0.02 0.03 0.03 -0.04 2.34 2.39 2bafA11 GLU 6 HG3 0.02 -0.02 -0.25 -0.04 2.34 2.05 2bafA11 GLU 7 H -0.01 0.04 0.16 -0.55 8.60 8.24 2bafA11 GLU 7 HA -0.04 0.10 0.42 -0.75 4.29 4.02 2bafA11 GLU 7 HB2 -0.02 0.01 0.13 -0.04 2.09 2.17 2bafA11 GLU 7 HB3 -0.02 -0.16 0.19 -0.04 1.99 1.96 2bafA11 GLU 7 HG2 -0.03 0.01 -0.33 -0.04 2.34 1.95 2bafA11 GLU 7 HG3 -0.04 0.05 -0.02 -0.04 2.34 2.30 2bafA11 GLY 8 H -0.02 -0.03 0.05 -0.55 8.43 7.88 2bafA11 GLY 8 HA2 -0.02 -0.04 0.30 -0.51 4.01 3.74 2bafA11 GLY 8 HA3 -0.04 0.19 0.40 -0.51 4.01 4.05 2bafA11 SER 9 H -0.02 0.01 0.06 -0.55 8.46 7.97 2bafA11 SER 9 HA -0.02 0.14 0.41 -0.75 4.49 4.26 2bafA11 SER 9 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.00 2bafA11 SER 9 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 2bafA11 VAL 10 H -0.00 0.13 0.06 -0.55 8.24 7.87 2bafA11 VAL 10 HA 0.01 0.12 0.65 -0.75 4.13 4.16 2bafA11 VAL 10 HB 0.01 -0.00 -0.04 -0.04 2.12 2.04 2bafA11 VAL 10 HG13 0.02 0.01 -0.01 -0.04 0.97 0.95 2bafA11 VAL 10 HG23 0.00 0.03 -0.24 -0.04 0.95 0.70 2bafA11 SER 11 H 0.03 0.01 -0.00 -0.55 8.46 7.95 2bafA11 SER 11 HA 0.02 0.17 0.52 -0.75 4.49 4.44 2bafA11 SER 11 HB2 0.03 0.07 0.09 -0.04 3.95 4.10 2bafA11 SER 11 HB3 0.02 0.18 -0.15 -0.04 3.93 3.94 2bafA11 SER 12 H 0.06 0.15 0.12 -0.55 8.46 8.24 2bafA11 SER 12 HA 0.03 0.16 0.44 -0.75 4.49 4.37 2bafA11 SER 12 HB2 0.05 0.04 0.09 -0.04 3.95 4.08 2bafA11 SER 12 HB3 0.07 -0.11 0.05 -0.04 3.93 3.89 2bafA11 GLY 13 H 0.05 -0.15 -0.26 -0.55 8.43 7.53 2bafA11 GLY 13 HA2 0.04 -0.04 0.31 -0.51 4.01 3.81 2bafA11 GLY 13 HA3 0.03 0.17 0.39 -0.51 4.01 4.09 2bafA11 THR 14 H 0.08 -0.26 0.09 -0.55 8.28 7.64 2bafA11 THR 14 HA 0.02 0.22 0.60 -0.75 4.39 4.49 2bafA11 THR 14 HB -0.00 0.03 -0.03 -0.04 4.32 4.27 2bafA11 THR 14 HG23 0.01 0.05 -0.35 -0.04 1.22 0.89 2bafA11 LYS 15 H 0.12 -0.29 0.15 -0.55 8.42 7.84 2bafA11 LYS 15 HA 0.27 0.02 0.38 -0.75 4.32 4.24 2bafA11 LYS 15 HB2 0.06 0.18 0.04 -0.04 1.87 2.11 2bafA11 LYS 15 HB3 0.10 0.06 0.14 -0.04 1.79 2.05 2bafA11 LYS 15 HG2 0.08 0.02 0.03 -0.04 1.46 1.55 2bafA11 LYS 15 HG3 0.06 -0.16 -0.27 -0.04 1.46 1.05 2bafA11 LYS 15 HD2 0.03 0.03 -0.09 -0.04 1.69 1.62 2bafA11 LYS 15 HD3 0.04 0.04 -0.01 -0.04 1.68 1.70 2bafA11 LYS 15 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 2bafA11 LYS 15 HE3 0.03 -0.04 -0.06 -0.04 2.99 2.88 2bafA11 GLN 16 H 0.04 -0.08 -0.06 -0.55 8.47 7.83 2bafA11 GLN 16 HA -0.19 0.17 0.37 -0.75 4.36 3.97 2bafA11 GLN 16 HB2 -1.79 0.00 0.03 -0.04 2.15 0.35 2bafA11 GLN 16 HB3 -0.55 -0.11 0.16 -0.04 2.02 1.47 2bafA11 GLN 16 HG2 -0.19 0.10 -0.04 -0.04 2.40 2.23 2bafA11 GLN 16 HG3 -0.18 -0.12 -0.07 -0.04 2.39 1.98 2bafA11 GLN 16 HE21 -0.09 0.05 -0.02 -0.04 6.97 6.87 2bafA11 GLN 16 HE22 -0.07 0.02 -0.00 -0.04 7.69 7.59 2bafA11 GLU 17 H -0.24 0.08 0.15 -0.55 8.60 8.04 2bafA11 GLU 17 HA 0.03 0.20 0.49 -0.75 4.29 4.26 2bafA11 GLU 17 HB2 -0.04 0.04 0.11 -0.04 2.09 2.15 2bafA11 GLU 17 HB3 -0.04 -0.10 0.05 -0.04 1.99 1.86 2bafA11 GLU 17 HG2 0.06 0.00 -0.18 -0.04 2.34 2.18 2bafA11 GLU 17 HG3 0.01 0.07 0.05 -0.04 2.34 2.43 2bafA11 PHE 18 H -0.47 -0.06 -0.16 -0.55 8.34 7.10 2bafA11 PHE 18 HA 0.04 -0.04 0.26 -0.75 4.62 4.12 2bafA11 PHE 18 HB2 0.05 0.23 -0.13 -0.04 3.15 3.26 2bafA11 PHE 18 HB3 0.04 0.00 0.06 -0.04 3.06 3.13 2bafA11 PHE 18 HD2 0.03 0.15 -0.19 -0.04 7.28 7.22 2bafA11 PHE 18 HE2 0.02 -0.04 -0.01 -0.04 7.38 7.30 2bafA11 PHE 18 HZ 0.01 -0.11 0.01 -0.04 7.32 7.20 2bafA11 HIS 19 H 0.10 0.05 -0.19 -0.55 8.41 7.82 2bafA11 HIS 19 HA 0.07 0.11 0.43 -0.75 4.63 4.48 2bafA11 HIS 19 HB2 0.06 0.35 -0.22 -0.04 3.26 3.41 2bafA11 HIS 19 HB3 0.03 -0.23 -0.05 -0.04 3.20 2.90 2bafA11 HIS 19 HD2 0.04 0.05 0.05 -0.04 6.97 7.07 2bafA11 HIS 19 HE1 0.02 -0.00 -0.05 -0.04 7.75 7.67 2bafA11 THR 20 H 0.22 0.10 0.05 -0.55 8.28 8.09 2bafA11 THR 20 HA 0.10 0.12 0.49 -0.75 4.39 4.35 2bafA11 THR 20 HB 0.06 0.05 0.04 -0.04 4.32 4.43 2bafA11 THR 20 HG23 0.14 0.01 0.04 -0.04 1.22 1.38 2bafA11 GLY 21 H 0.00 0.33 0.23 -0.55 8.43 8.45 2bafA11 GLY 21 HA2 0.00 0.09 0.33 -0.51 4.01 3.92 2bafA11 GLY 21 HA3 0.00 0.02 0.37 -0.51 4.01 3.90 2bafA11 LYS 22 H -0.00 0.19 0.12 -0.55 8.42 8.17 2bafA11 LYS 22 HA -0.00 0.09 0.38 -0.75 4.32 4.03 2bafA11 LYS 22 HB2 -0.00 0.03 0.05 -0.04 1.87 1.91 2bafA11 LYS 22 HB3 -0.00 0.01 0.16 -0.04 1.79 1.91 2bafA11 LYS 22 HG2 -0.00 0.03 0.06 -0.04 1.46 1.50 2bafA11 LYS 22 HG3 0.00 -0.03 0.11 -0.04 1.46 1.51 2bafA11 LYS 22 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 2bafA11 LYS 22 HD3 0.00 0.02 0.03 -0.04 1.68 1.68 2bafA11 LYS 22 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 2bafA11 LYS 22 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2bafA11 LEU 23 H -0.02 -0.07 -1.02 -0.55 8.37 6.72 2bafA11 LEU 23 HA -0.03 0.05 0.38 -0.75 4.35 3.99 2bafA11 LEU 23 HB2 -0.09 0.07 0.19 -0.04 1.64 1.77 2bafA11 LEU 23 HB3 -0.07 0.03 0.09 -0.04 1.64 1.65 2bafA11 LEU 23 HG -0.02 -0.16 -0.07 -0.04 1.64 1.34 2bafA11 LEU 23 HD13 -0.05 0.07 -0.02 -0.04 0.93 0.88 2bafA11 LEU 23 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 2bafA11 VAL 24 H -0.01 0.50 0.28 -0.55 8.24 8.46 2bafA11 VAL 24 HA -0.01 0.13 0.65 -0.75 4.13 4.14 2bafA11 VAL 24 HB -0.00 0.01 -0.09 -0.04 2.12 2.00 2bafA11 VAL 24 HG13 -0.00 0.04 -0.25 -0.04 0.97 0.71 2bafA11 VAL 24 HG23 -0.00 0.00 -0.08 -0.04 0.95 0.83 2bafA11 THR 25 H -0.01 0.13 0.19 -0.55 8.28 8.04 2bafA11 THR 25 HA -0.01 -0.06 0.43 -0.75 4.39 4.00 2bafA11 THR 25 HB -0.01 -0.03 0.08 -0.04 4.32 4.32 2bafA11 THR 25 HG23 -0.01 -0.03 -0.02 -0.04 1.22 1.12 2bafA11 THR 26 H -0.00 0.13 0.05 -0.55 8.28 7.91 2bafA11 THR 26 HA -0.00 0.01 0.51 -0.75 4.39 4.15 2bafA11 THR 26 HB -0.00 0.23 -0.08 -0.04 4.32 4.42 2bafA11 THR 26 HG23 0.00 -0.05 -0.28 -0.04 1.22 0.85 2bafA11 LYS 27 H -0.00 0.11 0.11 -0.55 8.42 8.08 2bafA11 LYS 27 HA -0.00 0.03 0.36 -0.75 4.32 3.96 2bafA11 LYS 27 HB2 -0.00 0.04 0.15 -0.04 1.87 2.02 2bafA11 LYS 27 HB3 -0.00 0.09 0.05 -0.04 1.79 1.89 2bafA11 LYS 27 HG2 -0.00 -0.18 0.12 -0.04 1.46 1.35 2bafA11 LYS 27 HG3 -0.00 0.03 0.15 -0.04 1.46 1.60 2bafA11 LYS 27 HD2 -0.00 0.03 0.05 -0.04 1.69 1.73 2bafA11 LYS 27 HD3 -0.00 0.05 0.04 -0.04 1.68 1.73 2bafA11 LYS 27 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 2bafA11 LYS 27 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 2bafA11 GLY 28 H -0.00 0.09 0.15 -0.55 8.43 8.13 2bafA11 GLY 28 HA2 0.00 0.14 0.38 -0.51 4.01 4.01 2bafA11 GLY 28 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.80 2bafA11 ASP 29 H -0.00 -0.08 -0.49 -0.55 8.40 7.28 2bafA11 ASP 29 HA 0.00 -0.03 0.35 -0.75 4.63 4.20 2bafA11 ASP 29 HB2 -0.00 -0.08 0.03 -0.04 2.71 2.62 2bafA11 ASP 29 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.68 2bafA11 LYS 30 H 0.00 0.12 0.25 -0.55 8.42 8.23 2bafA11 LYS 30 HA 0.00 0.10 0.34 -0.75 4.32 4.01 2bafA11 LYS 30 HB2 0.00 0.07 0.15 -0.04 1.87 2.05 2bafA11 LYS 30 HB3 0.00 -0.15 0.19 -0.04 1.79 1.79 2bafA11 LYS 30 HG2 0.00 -0.01 -0.15 -0.04 1.46 1.26 2bafA11 LYS 30 HG3 0.00 0.03 0.01 -0.04 1.46 1.46 2bafA11 LYS 30 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.61 2bafA11 LYS 30 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2bafA11 LYS 30 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 2bafA11 LYS 30 HE3 0.00 -0.00 0.04 -0.04 2.99 2.99 2bafA11 GLU 31 H 0.00 0.02 0.02 -0.55 8.60 8.10 2bafA11 GLU 31 HA 0.00 -0.06 0.41 -0.75 4.29 3.90 2bafA11 GLU 31 HB2 0.00 0.05 0.14 -0.04 2.09 2.23 2bafA11 GLU 31 HB3 0.00 0.06 0.05 -0.04 1.99 2.07 2bafA11 GLU 31 HG2 0.00 -0.02 0.05 -0.04 2.34 2.34 2bafA11 GLU 31 HG3 0.00 -0.09 0.11 -0.04 2.34 2.33 2bafA11 LEU 32 H 0.00 0.06 0.24 -0.55 8.37 8.13 2bafA11 LEU 32 HA 0.00 0.12 0.39 -0.75 4.35 4.11 2bafA11 LEU 32 HB2 0.00 0.08 0.16 -0.04 1.64 1.84 2bafA11 LEU 32 HB3 0.00 -0.10 0.11 -0.04 1.64 1.61 2bafA11 LEU 32 HG 0.00 -0.03 -0.04 -0.04 1.64 1.53 2bafA11 LEU 32 HD13 0.00 0.01 0.04 -0.04 0.93 0.95 2bafA11 LEU 32 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.82 2bafA11 LEU 33 H 0.00 -0.03 -0.08 -0.55 8.37 7.72 2bafA11 LEU 33 HA 0.00 0.04 0.49 -0.75 4.35 4.13 2bafA11 LEU 33 HB2 0.00 0.03 -0.08 -0.04 1.64 1.55 2bafA11 LEU 33 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.54 2bafA11 LEU 33 HG 0.00 -0.06 0.06 -0.04 1.64 1.60 2bafA11 LEU 33 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 2bafA11 LEU 33 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 2bafA11 ILE 34 H 0.00 0.03 0.09 -0.55 8.25 7.82 2bafA11 ILE 34 HA 0.00 0.15 0.42 -0.75 4.18 4.00 2bafA11 ILE 34 HB -0.00 -0.19 0.23 -0.04 1.89 1.89 2bafA11 ILE 34 HG12 -0.00 0.06 0.03 -0.04 1.49 1.53 2bafA11 ILE 34 HG13 -0.00 0.01 0.11 -0.04 1.21 1.28 2bafA11 ILE 34 HG23 -0.00 0.00 -0.06 -0.04 0.93 0.84 2bafA11 ILE 34 HD13 -0.00 -0.01 0.04 -0.04 0.88 0.87 2bafA11 ASP 35 H 0.00 0.01 0.04 -0.55 8.40 7.90 2bafA11 ASP 35 HA 0.00 -0.03 0.33 -0.75 4.63 4.18 2bafA11 ASP 35 HB2 0.00 0.23 -0.02 -0.04 2.71 2.88 2bafA11 ASP 35 HB3 0.00 -0.06 -0.00 -0.04 2.70 2.60 2bafA11 ASN 36 H 0.00 0.14 -0.05 -0.55 8.53 8.07 2bafA11 ASN 36 HA 0.00 0.13 0.58 -0.75 4.76 4.71 2bafA11 ASN 36 HB2 -0.00 -0.02 -0.03 -0.04 2.88 2.80 2bafA11 ASN 36 HB3 -0.00 -0.09 0.02 -0.04 2.79 2.68 2bafA11 ASN 36 HD21 -0.00 -0.12 -0.32 -0.04 7.03 6.55 2bafA11 ASN 36 HD22 -0.00 0.02 -0.20 -0.04 7.74 7.51 2bafA11 GLU 37 H 0.00 0.20 0.05 -0.55 8.60 8.31 2bafA11 GLU 37 HA 0.01 0.09 0.42 -0.75 4.29 4.05 2bafA11 GLU 37 HB2 0.00 -0.03 0.06 -0.04 2.09 2.09 2bafA11 GLU 37 HB3 0.01 0.05 0.10 -0.04 1.99 2.10 2bafA11 GLU 37 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 2bafA11 GLU 37 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 2bafA11 LYS 38 H 0.00 -0.12 -0.61 -0.55 8.42 7.14 2bafA11 LYS 38 HA 0.01 0.09 0.31 -0.75 4.32 3.97 2bafA11 LYS 38 HB2 -0.00 0.01 0.10 -0.04 1.87 1.94 2bafA11 LYS 38 HB3 -0.00 -0.03 0.13 -0.04 1.79 1.85 2bafA11 LYS 38 HG2 0.00 0.05 -0.01 -0.04 1.46 1.46 2bafA11 LYS 38 HG3 0.00 -0.08 -0.00 -0.04 1.46 1.34 2bafA11 LYS 38 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2bafA11 LYS 38 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 2bafA11 LYS 38 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 2bafA11 LYS 38 HE3 -0.00 -0.05 0.04 -0.04 2.99 2.94 2bafA11 VAL 39 H -0.00 0.04 0.04 -0.55 8.24 7.77 2bafA11 VAL 39 HA -0.01 -0.07 0.41 -0.75 4.13 3.70 2bafA11 VAL 39 HB -0.00 0.30 0.01 -0.04 2.12 2.39 2bafA11 VAL 39 HG13 -0.01 -0.02 -0.00 -0.04 0.97 0.90 2bafA11 VAL 39 HG23 -0.00 -0.02 -0.13 -0.04 0.95 0.76 2bafA11 THR 40 H -0.02 0.08 0.06 -0.55 8.28 7.85 2bafA11 THR 40 HA -0.02 0.18 0.40 -0.75 4.39 4.19 2bafA11 THR 40 HB -0.08 0.02 0.01 -0.04 4.32 4.23 2bafA11 THR 40 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.13 2bafA11 SER 41 H -0.04 -0.06 -0.36 -0.55 8.46 7.45 2bafA11 SER 41 HA -0.04 0.01 0.30 -0.75 4.49 4.01 2bafA11 SER 41 HB2 -0.05 0.07 0.05 -0.04 3.95 3.97 2bafA11 SER 41 HB3 -0.03 -0.02 0.15 -0.04 3.93 3.99 2bafA11 GLY 42 H -0.13 -0.14 0.36 -0.55 8.43 7.97 2bafA11 GLY 42 HA2 -0.25 0.11 0.33 -0.51 4.01 3.69 2bafA11 GLY 42 HA3 -0.09 0.05 0.40 -0.51 4.01 3.86 2bafA11 HIS 43 H -0.16 0.00 0.26 -0.55 8.41 7.96 2bafA11 HIS 43 HA -0.00 0.04 0.33 -0.75 4.63 4.24 2bafA11 HIS 43 HB2 -0.00 0.21 -0.02 -0.04 3.26 3.41 2bafA11 HIS 43 HB3 -0.00 -0.04 0.21 -0.04 3.20 3.33 2bafA11 HIS 43 HD2 -0.00 0.01 -0.07 -0.04 6.97 6.87 2bafA11 HIS 43 HE1 -0.00 0.04 0.04 -0.04 7.75 7.78 2bafA11 THR 44 H 0.02 -0.09 -0.63 -0.55 8.28 7.03 2bafA11 THR 44 HA 0.03 0.09 0.41 -0.75 4.39 4.17 2bafA11 THR 44 HB 0.01 -0.01 0.14 -0.04 4.32 4.42 2bafA11 THR 44 HG23 0.01 -0.00 0.02 -0.04 1.22 1.21 2bafA11 THR 45 H 0.05 0.78 0.02 -0.55 8.28 8.57 2bafA11 THR 45 HA 0.02 -0.02 0.31 -0.75 4.39 3.94 2bafA11 THR 45 HB 0.01 -0.04 0.05 -0.04 4.32 4.30 2bafA11 THR 45 HG23 0.01 -0.01 -0.21 -0.04 1.22 0.98 2bafA11 THR 46 H 0.01 0.11 0.06 -0.55 8.28 7.91 2bafA11 THR 46 HA 0.01 0.06 0.66 -0.75 4.39 4.37 2bafA11 THR 46 HB 0.01 -0.02 0.04 -0.04 4.32 4.31 2bafA11 THR 46 HG23 0.00 -0.01 0.07 -0.04 1.22 1.24 2bafA11 THR 47 H 0.01 0.14 0.14 -0.55 8.28 8.02 2bafA11 THR 47 HA 0.00 0.09 0.39 -0.75 4.39 4.12 2bafA11 THR 47 HB 0.00 -0.08 0.15 -0.04 4.32 4.35 2bafA11 THR 47 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 2bafA11 ARG 48 H 0.00 0.02 0.01 -0.55 8.46 7.94 2bafA11 ARG 48 HA -0.00 0.25 0.86 -0.75 4.34 4.69 2bafA11 ARG 48 HB2 -0.00 -0.09 0.07 -0.04 1.90 1.83 2bafA11 ARG 48 HB3 -0.00 0.13 0.08 -0.04 1.80 1.97 2bafA11 ARG 48 HG2 -0.00 0.06 0.03 -0.04 1.67 1.72 2bafA11 ARG 48 HG3 -0.00 -0.13 -0.14 -0.04 1.67 1.36 2bafA11 ARG 48 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 2bafA11 ARG 48 HD3 -0.00 -0.00 0.05 -0.04 3.22 3.22 2bafA11 ARG 49 H -0.01 0.25 0.18 -0.55 8.46 8.33 2bafA11 ARG 49 HA -0.00 0.08 0.85 -0.75 4.34 4.50 2bafA11 ARG 49 HB2 -0.01 0.05 -0.06 -0.04 1.90 1.85 2bafA11 ARG 49 HB3 -0.01 0.13 0.07 -0.04 1.80 1.95 2bafA11 ARG 49 HG2 -0.01 -0.13 -0.27 -0.04 1.67 1.22 2bafA11 ARG 49 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.65 2bafA11 ARG 49 HD2 -0.01 0.07 -0.02 -0.04 3.22 3.22 2bafA11 ARG 49 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2bafA11 SER 50 H -0.00 0.12 0.10 -0.55 8.46 8.13 2bafA11 SER 50 HA -0.01 0.08 0.36 -0.75 4.49 4.18 2bafA11 SER 50 HB2 -0.01 -0.09 0.13 -0.04 3.95 3.94 2bafA11 SER 50 HB3 -0.00 0.03 0.01 -0.04 3.93 3.92 2bafA11 CYS 51 H -0.01 -0.01 -0.09 -0.55 8.50 7.85 2bafA11 CYS 51 HA -0.01 0.00 0.27 -0.75 4.58 4.09 2bafA11 CYS 51 HB2 -0.01 0.03 0.08 -0.04 2.97 3.02 2bafA11 CYS 51 HB3 -0.01 -0.06 0.10 -0.04 2.97 2.96 2bafA11 SER 52 H -0.02 0.03 -0.07 -0.55 8.46 7.85 2bafA11 SER 52 HA -0.02 -0.10 0.36 -0.75 4.49 3.97 2bafA11 SER 52 HB2 -0.03 -0.00 0.04 -0.04 3.95 3.92 2bafA11 SER 52 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.87 2bafA11 LYS 53 H -0.02 -0.04 0.28 -0.55 8.42 8.08 2bafA11 LYS 53 HA -0.01 0.17 0.55 -0.75 4.32 4.28 2bafA11 LYS 53 HB2 -0.02 -0.03 0.36 -0.04 1.87 2.14 2bafA11 LYS 53 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.82 2bafA11 LYS 53 HG2 -0.01 0.10 0.09 -0.04 1.46 1.59 2bafA11 LYS 53 HG3 -0.01 -0.04 0.18 -0.04 1.46 1.55 2bafA11 LYS 53 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.66 2bafA11 LYS 53 HD3 -0.01 -0.06 0.09 -0.04 1.68 1.65 2bafA11 LYS 53 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2bafA11 LYS 53 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2bafA11 VAL 54 H -0.01 0.39 0.28 -0.55 8.24 8.35 2bafA11 VAL 54 HA -0.01 0.06 0.99 -0.75 4.13 4.41 2bafA11 VAL 54 HB -0.01 -0.28 0.26 -0.04 2.12 2.05 2bafA11 VAL 54 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.89 2bafA11 VAL 54 HG23 -0.01 0.08 -0.28 -0.04 0.95 0.70 2bafA11 ILE 55 H -0.01 0.38 0.19 -0.55 8.25 8.27 2bafA11 ILE 55 HA -0.00 0.09 0.90 -0.75 4.18 4.41 2bafA11 ILE 55 HB -0.01 0.01 0.14 -0.04 1.89 1.99 2bafA11 ILE 55 HG12 -0.01 -0.08 -0.38 -0.04 1.49 0.98 2bafA11 ILE 55 HG13 -0.01 -0.01 -0.08 -0.04 1.21 1.07 2bafA11 ILE 55 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.76 2bafA11 ILE 55 HD13 -0.00 0.06 -0.05 -0.04 0.88 0.84 2bafA11 THR 56 H -0.00 0.18 0.05 -0.55 8.28 7.95 2bafA11 THR 56 HA -0.00 0.32 0.86 -0.75 4.39 4.81 2bafA11 THR 56 HB -0.00 0.01 0.08 -0.04 4.32 4.37 2bafA11 THR 56 HG23 -0.00 -0.03 -0.19 -0.04 1.22 0.95 2bafA11 LYS 57 H -0.00 0.28 -0.12 -0.55 8.42 8.02 2bafA11 LYS 57 HA -0.00 0.18 0.88 -0.75 4.32 4.63 2bafA11 LYS 57 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.86 2bafA11 LYS 57 HB3 -0.00 0.04 0.01 -0.04 1.79 1.80 2bafA11 LYS 57 HG2 -0.00 0.02 -0.51 -0.04 1.46 0.94 2bafA11 LYS 57 HG3 -0.00 0.05 -0.10 -0.04 1.46 1.36 2bafA11 LYS 57 HD2 -0.00 0.02 -0.06 -0.04 1.69 1.60 2bafA11 LYS 57 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.57 2bafA11 LYS 57 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2bafA11 LYS 57 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 2bafA11 THR 58 H -0.00 0.24 0.09 -0.55 8.28 8.06 2bafA11 THR 58 HA -0.00 0.23 1.02 -0.75 4.39 4.88 2bafA11 THR 58 HB -0.00 0.04 -0.04 -0.04 4.32 4.28 2bafA11 THR 58 HG23 -0.00 -0.02 -0.18 -0.04 1.22 0.98 2bafA11 VAL 59 H -0.00 0.53 0.22 -0.55 8.24 8.44 2bafA11 VAL 59 HA -0.00 0.14 0.89 -0.75 4.13 4.40 2bafA11 VAL 59 HB -0.00 0.03 0.02 -0.04 2.12 2.12 2bafA11 VAL 59 HG13 -0.00 0.05 -0.28 -0.04 0.97 0.70 2bafA11 VAL 59 HG23 -0.00 0.01 0.07 -0.04 0.95 0.99 2bafA11 THR 60 H -0.00 0.19 0.11 -0.55 8.28 8.03 2bafA11 THR 60 HA -0.00 0.13 0.89 -0.75 4.39 4.65 2bafA11 THR 60 HB -0.00 0.05 -0.05 -0.04 4.32 4.28 2bafA11 THR 60 HG23 -0.00 0.00 -0.15 -0.04 1.22 1.03 2bafA11 ASN 61 H -0.00 0.35 0.15 -0.55 8.53 8.48 2bafA11 ASN 61 HA -0.00 0.17 0.90 -0.75 4.76 5.07 2bafA11 ASN 61 HB2 -0.00 -0.14 0.17 -0.04 2.88 2.86 2bafA11 ASN 61 HB3 -0.00 -0.07 0.13 -0.04 2.79 2.81 2bafA11 ASN 61 HD21 -0.00 -0.14 0.02 -0.04 7.03 6.86 2bafA11 ASN 61 HD22 -0.00 -0.08 -0.10 -0.04 7.74 7.52 2bafA11 ALA 62 H -0.00 0.19 0.16 -0.55 8.40 8.20 2bafA11 ALA 62 HA -0.00 0.15 0.46 -0.75 4.34 4.19 2bafA11 ALA 62 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 2bafA11 ASP 63 H -0.00 0.06 -0.13 -0.55 8.40 7.78 2bafA11 ASP 63 HA -0.00 0.13 0.38 -0.75 4.63 4.39 2bafA11 ASP 63 HB2 -0.00 -0.00 0.10 -0.04 2.71 2.77 2bafA11 ASP 63 HB3 -0.00 -0.05 0.01 -0.04 2.70 2.62 2bafA11 GLY 64 H -0.00 0.15 -1.13 -0.55 8.43 6.91 2bafA11 GLY 64 HA2 0.00 0.04 0.21 -0.51 4.01 3.75 2bafA11 GLY 64 HA3 0.00 0.16 0.66 -0.51 4.01 4.31 2bafA11 ARG 65 H -0.00 -0.04 -0.28 -0.55 8.46 7.59 2bafA11 ARG 65 HA -0.00 0.18 0.72 -0.75 4.34 4.48 2bafA11 ARG 65 HB2 -0.00 -0.11 0.09 -0.04 1.90 1.84 2bafA11 ARG 65 HB3 -0.00 0.02 -0.03 -0.04 1.80 1.75 2bafA11 ARG 65 HG2 -0.00 0.06 -0.28 -0.04 1.67 1.41 2bafA11 ARG 65 HG3 -0.00 -0.02 -0.07 -0.04 1.67 1.54 2bafA11 ARG 65 HD2 -0.00 0.05 -0.03 -0.04 3.22 3.19 2bafA11 ARG 65 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.14 2bafA11 THR 66 H 0.00 0.30 0.09 -0.55 8.28 8.12 2bafA11 THR 66 HA -0.00 0.30 1.03 -0.75 4.39 4.96 2bafA11 THR 66 HB 0.00 0.03 0.05 -0.04 4.32 4.36 2bafA11 THR 66 HG23 0.00 -0.05 -0.29 -0.04 1.22 0.83 2bafA11 GLU 67 H -0.00 0.26 0.18 -0.55 8.60 8.50 2bafA11 GLU 67 HA -0.00 0.14 0.80 -0.75 4.29 4.47 2bafA11 GLU 67 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.14 2bafA11 GLU 67 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.97 2bafA11 GLU 67 HG2 -0.00 0.05 -0.09 -0.04 2.34 2.26 2bafA11 GLU 67 HG3 -0.00 -0.06 -0.12 -0.04 2.34 2.12 2bafA11 THR 68 H -0.00 0.22 0.16 -0.55 8.28 8.11 2bafA11 THR 68 HA -0.00 0.12 0.92 -0.75 4.39 4.67 2bafA11 THR 68 HB -0.00 0.04 0.22 -0.04 4.32 4.54 2bafA11 THR 68 HG23 -0.00 -0.00 -0.02 -0.04 1.22 1.15 2bafA11 THR 69 H -0.00 0.73 0.20 -0.55 8.28 8.65 2bafA11 THR 69 HA -0.00 0.18 0.68 -0.75 4.39 4.49 2bafA11 THR 69 HB -0.00 -0.28 0.28 -0.04 4.32 4.28 2bafA11 THR 69 HG23 -0.00 0.02 0.10 -0.04 1.22 1.29 2bafA11 LYS 70 H -0.00 0.11 -0.98 -0.55 8.42 7.00 2bafA11 LYS 70 HA -0.00 0.06 0.51 -0.75 4.32 4.14 2bafA11 LYS 70 HB2 -0.00 -0.06 0.01 -0.04 1.87 1.77 2bafA11 LYS 70 HB3 -0.00 0.03 0.13 -0.04 1.79 1.91 2bafA11 LYS 70 HG2 -0.00 0.03 -0.06 -0.04 1.46 1.38 2bafA11 LYS 70 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.39 2bafA11 LYS 70 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.60 2bafA11 LYS 70 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.64 2bafA11 LYS 70 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.91 2bafA11 LYS 70 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2bafA11 GLU 71 H -0.01 0.81 0.31 -0.55 8.60 9.17 2bafA11 GLU 71 HA -0.01 0.12 0.82 -0.75 4.29 4.47 2bafA11 GLU 71 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 2bafA11 GLU 71 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 2bafA11 GLU 71 HG2 -0.01 0.04 -0.14 -0.04 2.34 2.19 2bafA11 GLU 71 HG3 -0.00 -0.09 -0.35 -0.04 2.34 1.86 2bafA11 VAL 72 H -0.01 0.21 0.16 -0.55 8.24 8.04 2bafA11 VAL 72 HA -0.01 0.11 0.96 -0.75 4.13 4.43 2bafA11 VAL 72 HB -0.02 -0.01 0.10 -0.04 2.12 2.15 2bafA11 VAL 72 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 2bafA11 VAL 72 HG23 -0.01 0.02 -0.25 -0.04 0.95 0.66 2bafA11 VAL 73 H -0.02 0.63 0.29 -0.55 8.24 8.59 2bafA11 VAL 73 HA -0.03 0.14 0.95 -0.75 4.13 4.44 2bafA11 VAL 73 HB -0.02 0.02 0.24 -0.04 2.12 2.32 2bafA11 VAL 73 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.86 2bafA11 VAL 73 HG23 -0.02 0.03 -0.19 -0.04 0.95 0.74 2bafA11 LYS 74 H -0.04 0.26 0.03 -0.55 8.42 8.13 2bafA11 LYS 74 HA -0.03 0.07 0.46 -0.75 4.32 4.06 2bafA11 LYS 74 HB2 -0.05 -0.09 0.09 -0.04 1.87 1.77 2bafA11 LYS 74 HB3 -0.05 0.09 0.04 -0.04 1.79 1.82 2bafA11 LYS 74 HG2 -0.05 0.03 0.03 -0.04 1.46 1.43 2bafA11 LYS 74 HG3 -0.05 0.09 -0.22 -0.04 1.46 1.24 2bafA11 LYS 74 HD2 -0.09 0.06 -0.10 -0.04 1.69 1.52 2bafA11 LYS 74 HD3 -0.09 -0.09 -0.24 -0.04 1.68 1.23 2bafA11 LYS 74 HE2 -0.12 0.03 -0.05 -0.04 2.99 2.81 2bafA11 LYS 74 HE3 -0.09 0.03 -0.04 -0.04 2.99 2.85 2bafA11 SER 75 H -0.02 0.51 -0.75 -0.55 8.46 7.65 2bafA11 SER 75 HA -0.02 0.11 0.30 -0.75 4.49 4.13 2bafA11 SER 75 HB2 -0.02 0.06 0.21 -0.04 3.95 4.15 2bafA11 SER 75 HB3 -0.02 0.05 -0.09 -0.04 3.93 3.82 2bafA11 GLU 76 H -0.02 0.07 0.19 -0.55 8.60 8.29 2bafA11 GLU 76 HA -0.02 0.13 0.45 -0.75 4.29 4.09 2bafA11 GLU 76 HB2 -0.02 -0.07 0.08 -0.04 2.09 2.04 2bafA11 GLU 76 HB3 -0.02 0.07 0.04 -0.04 1.99 2.04 2bafA11 GLU 76 HG2 -0.01 0.06 0.03 -0.04 2.34 2.37 2bafA11 GLU 76 HG3 -0.02 -0.09 0.10 -0.04 2.34 2.29 2bafA11 ASP 77 H -0.03 -0.14 -0.07 -0.55 8.40 7.60 2bafA11 ASP 77 HA -0.06 0.14 0.25 -0.75 4.63 4.20 2bafA11 ASP 77 HB2 -0.04 0.19 -0.24 -0.04 2.71 2.58 2bafA11 ASP 77 HB3 -0.04 -0.08 -0.17 -0.04 2.70 2.37 2bafA11 GLY 78 H -0.04 0.85 0.17 -0.55 8.43 8.85 2bafA11 GLY 78 HA2 -0.04 -0.04 0.17 -0.51 4.01 3.60 2bafA11 GLY 78 HA3 -0.06 0.16 0.13 -0.51 4.01 3.73 2bafA11 SER 79 H -0.03 0.06 -0.09 -0.55 8.46 7.85 2bafA11 SER 79 HA -0.02 0.15 0.28 -0.75 4.49 4.14 2bafA11 SER 79 HB2 -0.02 -0.10 0.15 -0.04 3.95 3.94 2bafA11 SER 79 HB3 -0.01 0.11 0.07 -0.04 3.93 4.06 2bafA11 ASP 80 H -0.02 0.12 -0.02 -0.55 8.40 7.93 2bafA11 ASP 80 HA -0.02 0.18 0.55 -0.75 4.63 4.59 2bafA11 ASP 80 HB2 -0.01 0.01 0.09 -0.04 2.71 2.75 2bafA11 ASP 80 HB3 -0.01 -0.03 0.07 -0.04 2.70 2.69 2bafA11 CYS 81 H -0.03 0.24 -1.40 -0.55 8.50 6.77 2bafA11 CYS 81 HA -0.03 0.18 0.55 -0.75 4.58 4.53 2bafA11 CYS 81 HB2 -0.03 -0.14 -0.18 -0.04 2.97 2.59 2bafA11 CYS 81 HB3 -0.03 0.05 0.15 -0.04 2.97 3.09 2bafA11 GLY 82 H -0.04 0.20 -0.00 -0.55 8.43 8.04 2bafA11 GLY 82 HA2 -0.08 0.06 0.57 -0.51 4.01 4.05 2bafA11 GLY 82 HA3 -0.08 0.06 0.43 -0.51 4.01 3.91 2bafA11 ASP 83 H -0.05 0.71 0.37 -0.55 8.40 8.87 2bafA11 ASP 83 HA -0.04 -0.01 0.49 -0.75 4.63 4.32 2bafA11 ASP 83 HB2 -0.03 -0.09 -0.18 -0.04 2.71 2.37 2bafA11 ASP 83 HB3 -0.05 0.14 0.23 -0.04 2.70 2.98 2bafA11 ALA 84 H -0.14 0.96 -0.53 -0.55 8.40 8.15 2bafA11 ALA 84 HA -0.18 0.09 0.51 -0.75 4.34 4.00 2bafA11 ALA 84 HB3 -0.16 -0.02 -0.01 -0.04 1.41 1.19 2bafA11 ASP 85 H -0.61 -0.12 0.18 -0.55 8.40 7.31 2bafA11 ASP 85 HA -0.87 0.14 0.47 -0.75 4.63 3.63 2bafA11 ASP 85 HB2 -0.30 0.19 -0.20 -0.04 2.71 2.36 2bafA11 ASP 85 HB3 -0.34 -0.00 -0.17 -0.04 2.70 2.15 2bafA11 PHE 86 H -0.98 -0.13 0.16 -0.55 8.34 6.84 2bafA11 PHE 86 HA -3.12 0.05 0.44 -0.75 4.62 1.25 2bafA11 PHE 86 HB2 -0.34 0.10 0.34 -0.04 3.15 3.20 2bafA11 PHE 86 HB3 -0.33 -0.03 0.12 -0.04 3.06 2.78 2bafA11 PHE 86 HD2 -0.22 0.05 -0.01 -0.04 7.28 7.05 2bafA11 PHE 86 HE2 0.00 0.03 -0.04 -0.04 7.38 7.33 2bafA11 PHE 86 HZ -0.01 0.03 -0.06 -0.04 7.32 7.25 2bafA11 ASP 87 H -0.24 0.84 0.41 -0.55 8.40 8.86 2bafA11 ASP 87 HA -0.07 0.07 0.30 -0.75 4.63 4.17 2bafA11 ASP 87 HB2 -0.12 0.00 0.11 -0.04 2.71 2.66 2bafA11 ASP 87 HB3 -0.23 -0.03 -0.15 -0.04 2.70 2.25 2bafA11 TRP 88 H -0.10 -0.16 -0.86 -0.55 7.97 6.30 2bafA11 TRP 88 HA 0.13 0.16 0.70 -0.75 4.62 4.86 2bafA11 TRP 88 HB2 0.09 -0.13 0.09 -0.04 3.23 3.24 2bafA11 TRP 88 HB3 0.05 -0.02 0.02 -0.04 3.23 3.24 2bafA11 TRP 88 HD1 0.07 -0.01 -0.02 -0.04 7.22 7.22 2bafA11 TRP 88 HE1 0.06 -0.05 0.02 -0.04 10.20 10.18 2bafA11 TRP 88 HE3 0.08 -0.02 0.05 -0.04 7.59 7.67 2bafA11 TRP 88 HZ2 0.09 0.01 0.06 -0.04 7.44 7.55 2bafA11 TRP 88 HZ3 0.13 0.01 0.05 -0.04 7.13 7.28 2bafA11 TRP 88 HH2 0.21 0.01 0.06 -0.04 7.19 7.42 2bafA11 HIS 89 H 0.34 -0.01 0.04 -0.55 8.41 8.23 2bafA11 HIS 89 HA -0.19 0.06 0.56 -0.75 4.63 4.30 2bafA11 HIS 89 HB2 0.02 -0.01 0.06 -0.04 3.26 3.29 2bafA11 HIS 89 HB3 0.02 -0.01 0.09 -0.04 3.20 3.25 2bafA11 HIS 89 HD2 -0.09 0.00 -0.24 -0.04 6.97 6.59 2bafA11 HIS 89 HE1 -0.13 -0.03 -0.03 -0.04 7.75 7.52 2bafA11 HIS 90 H -1.12 0.06 0.05 -0.55 8.41 6.87 2bafA11 HIS 90 HA -0.20 0.06 0.44 -0.75 4.63 4.18 2bafA11 HIS 90 HB2 -0.10 -0.02 -0.04 -0.04 3.26 3.05 2bafA11 HIS 90 HB3 -0.07 0.16 -0.07 -0.04 3.20 3.18 2bafA11 HIS 90 HD2 0.01 0.08 -0.68 -0.04 6.97 6.33 2bafA11 HIS 90 HE1 -0.03 -0.03 0.03 -0.04 7.75 7.67 2bafA11 THR 91 H -0.85 0.09 0.09 -0.55 8.28 7.06 2bafA11 THR 91 HA -0.10 0.17 0.54 -0.75 4.39 4.24 2bafA11 THR 91 HB 0.21 0.05 0.10 -0.04 4.32 4.65 2bafA11 THR 91 HG23 -0.20 -0.02 0.05 -0.04 1.22 1.02 2bafA11 PHE 92 H 0.02 0.12 -0.02 -0.55 8.34 7.91 2bafA11 PHE 92 HA -0.06 0.11 0.59 -0.75 4.62 4.50 2bafA11 PHE 92 HB2 -0.01 -0.03 0.05 -0.04 3.15 3.12 2bafA11 PHE 92 HB3 0.00 -0.02 0.05 -0.04 3.06 3.05 2bafA11 PHE 92 HD2 0.02 -0.11 -0.12 -0.04 7.28 7.03 2bafA11 PHE 92 HE2 0.04 -0.05 0.00 -0.04 7.38 7.33 2bafA11 PHE 92 HZ 0.04 -0.04 0.01 -0.04 7.32 7.29 2bafA11 PRO 93 HA 0.03 0.07 0.43 -0.51 4.44 4.46 2bafA11 PRO 93 HB2 0.01 0.15 0.05 -0.04 2.28 2.44 2bafA11 PRO 93 HB3 -0.01 0.03 0.10 -0.04 2.02 2.09 2bafA11 PRO 93 HG2 -0.03 0.05 0.06 -0.04 2.03 2.07 2bafA11 PRO 93 HG3 -0.12 0.04 0.05 -0.04 2.03 1.97 2bafA11 PRO 93 HD2 -0.08 0.13 0.07 -0.04 3.68 3.76 2bafA11 PRO 93 HD3 -0.27 0.02 -0.11 -0.04 3.65 3.24 2bafA11 SER 94 H 0.06 0.03 -0.06 -0.55 8.46 7.95 2bafA11 SER 94 HA 0.06 0.00 0.25 -0.75 4.49 4.05 2bafA11 SER 94 HB2 0.06 -0.11 0.07 -0.04 3.95 3.94 2bafA11 SER 94 HB3 0.10 0.02 -0.32 -0.04 3.93 3.70 2bafA11 ARG 95 H 0.04 -0.04 0.11 -0.55 8.46 8.02 2bafA11 ARG 95 HA 0.02 0.18 0.67 -0.75 4.34 4.46 2bafA11 ARG 95 HB2 0.03 -0.06 0.02 -0.04 1.90 1.85 2bafA11 ARG 95 HB3 0.02 0.00 0.00 -0.04 1.80 1.79 2bafA11 ARG 95 HG2 0.02 0.12 0.04 -0.04 1.67 1.80 2bafA11 ARG 95 HG3 0.02 -0.11 -0.60 -0.04 1.67 0.95 2bafA11 ARG 95 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.11 2bafA11 ARG 95 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.11 2bafA11 GLY 96 H 0.04 0.06 0.09 -0.55 8.43 8.08 2bafA11 GLY 96 HA2 0.03 0.01 0.44 -0.51 4.01 3.98 2bafA11 GLY 96 HA3 0.03 0.10 0.38 -0.51 4.01 4.01 2bafA11 ASN 97 H 0.03 0.12 0.04 -0.55 8.53 8.17 2bafA11 ASN 97 HA 0.07 0.13 0.39 -0.75 4.76 4.60 2bafA11 ASN 97 HB2 0.24 0.08 0.21 -0.04 2.88 3.37 2bafA11 ASN 97 HB3 0.17 0.11 -0.00 -0.04 2.79 3.03 2bafA11 ASN 97 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.99 2bafA11 ASN 97 HD22 0.07 0.08 0.10 -0.04 7.74 7.96 2bafA11 LEU 98 H -0.02 0.03 0.02 -0.55 8.37 7.85 2bafA11 LEU 98 HA -0.04 0.11 0.47 -0.75 4.35 4.15 2bafA11 LEU 98 HB2 -0.05 -0.01 0.17 -0.04 1.64 1.72 2bafA11 LEU 98 HB3 -0.06 -0.01 0.18 -0.04 1.64 1.72 2bafA11 LEU 98 HG -0.02 0.07 0.04 -0.04 1.64 1.68 2bafA11 LEU 98 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.90 2bafA11 LEU 98 HD23 -0.02 0.01 0.04 -0.04 0.89 0.88 2bafA11 ASP 99 H -0.10 0.00 0.04 -0.55 8.40 7.79 2bafA11 ASP 99 HA -0.19 0.18 0.48 -0.75 4.63 4.35 2bafA11 ASP 99 HB2 -0.18 -0.07 0.20 -0.04 2.71 2.62 2bafA11 ASP 99 HB3 -0.32 0.02 0.10 -0.04 2.70 2.46 2bafA11 ASP 100 H -0.30 0.02 0.04 -0.55 8.40 7.61 2bafA11 ASP 100 HA -0.20 -0.07 0.38 -0.75 4.63 4.00 2bafA11 ASP 100 HB2 -0.23 0.22 -0.10 -0.04 2.71 2.55 2bafA11 ASP 100 HB3 -0.06 0.15 -0.04 -0.04 2.70 2.71 2bafA11 PHE 101 H -0.28 0.09 0.08 -0.55 8.34 7.68 2bafA11 PHE 101 HA -0.37 0.09 0.31 -0.75 4.62 3.89 2bafA11 PHE 101 HB2 -0.17 -0.00 0.04 -0.04 3.15 2.97 2bafA11 PHE 101 HB3 -0.68 0.02 0.08 -0.04 3.06 2.45 2bafA11 PHE 101 HD2 -0.06 0.02 0.05 -0.04 7.28 7.25 2bafA11 PHE 101 HE2 -0.02 0.01 0.01 -0.04 7.38 7.34 2bafA11 PHE 101 HZ -0.01 0.01 0.00 -0.04 7.32 7.28 2bafA11 PHE 102 H 0.05 0.02 -0.56 -0.55 8.34 7.29 2bafA11 PHE 102 HA 0.04 0.10 0.74 -0.75 4.62 4.74 2bafA11 PHE 102 HB2 0.07 0.04 -0.03 -0.04 3.15 3.19 2bafA11 PHE 102 HB3 0.07 -0.08 -0.04 -0.04 3.06 2.98 2bafA11 PHE 102 HD2 0.11 -0.04 -0.06 -0.04 7.28 7.24 2bafA11 PHE 102 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.31 2bafA11 PHE 102 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.25 2bafA11 HIS 103 H 0.22 0.12 0.09 -0.55 8.41 8.30 2bafA11 HIS 103 HA 0.05 0.08 0.39 -0.75 4.63 4.39 2bafA11 HIS 103 HB2 0.06 -0.10 0.12 -0.04 3.26 3.30 2bafA11 HIS 103 HB3 0.04 0.03 0.07 -0.04 3.20 3.29 2bafA11 HIS 103 HD2 0.01 0.01 0.10 -0.04 6.97 7.04 2bafA11 HIS 103 HE1 -0.01 0.00 0.03 -0.04 7.75 7.72 2bafA11 ARG 104 H 0.23 -0.05 -0.14 -0.55 8.46 7.95 2bafA11 ARG 104 HA 0.10 0.08 0.35 -0.75 4.34 4.11 2bafA11 ARG 104 HB2 0.10 -0.02 -0.06 -0.04 1.90 1.88 2bafA11 ARG 104 HB3 0.06 -0.06 0.05 -0.04 1.80 1.81 2bafA11 ARG 104 HG2 0.07 0.04 0.01 -0.04 1.67 1.75 2bafA11 ARG 104 HG3 0.13 -0.05 0.04 -0.04 1.67 1.75 2bafA11 ARG 104 HD2 0.04 0.01 -0.01 -0.04 3.22 3.21 2bafA11 ARG 104 HD3 0.05 0.02 -0.00 -0.04 3.22 3.25 2bafA11 ASP 105 H 0.06 0.12 0.02 -0.55 8.40 8.05 2bafA11 ASP 105 HA 0.06 0.02 0.44 -0.75 4.63 4.40 2bafA11 ASP 105 HB2 0.08 -0.01 -0.04 -0.04 2.71 2.70 2bafA11 ASP 105 HB3 0.08 0.27 -0.12 -0.04 2.70 2.90 2bafA11 LYS 106 H 0.02 0.13 0.06 -0.55 8.42 8.09 2bafA11 LYS 106 HA 0.02 0.02 0.44 -0.75 4.32 4.05 2bafA11 LYS 106 HB2 0.00 0.05 -0.06 -0.04 1.87 1.82 2bafA11 LYS 106 HB3 -0.01 0.00 0.07 -0.04 1.79 1.81 2bafA11 LYS 106 HG2 0.02 -0.06 0.12 -0.04 1.46 1.49 2bafA11 LYS 106 HG3 0.02 0.00 -0.11 -0.04 1.46 1.33 2bafA11 LYS 106 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.60 2bafA11 LYS 106 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 2bafA11 LYS 106 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.90 2bafA11 LYS 106 HE3 -0.02 0.03 -0.10 -0.04 2.99 2.86 2bafA11 ASP 107 H 0.03 0.12 0.15 -0.55 8.40 8.15 2bafA11 ASP 107 HA 0.06 0.08 0.52 -0.75 4.63 4.54 2bafA11 ASP 107 HB2 0.03 0.05 0.15 -0.04 2.71 2.90 2bafA11 ASP 107 HB3 0.03 -0.02 0.26 -0.04 2.70 2.93 2bafA11 ASP 108 H 0.09 0.38 0.03 -0.55 8.40 8.35 2bafA11 ASP 108 HA 0.07 0.06 0.44 -0.75 4.63 4.44 2bafA11 ASP 108 HB2 0.01 0.09 -0.23 -0.04 2.71 2.55 2bafA11 ASP 108 HB3 0.01 -0.02 -0.10 -0.04 2.70 2.55 2bafA11 PHE 109 H 0.23 0.09 0.06 -0.55 8.34 8.18 2bafA11 PHE 109 HA 0.06 0.08 0.47 -0.75 4.62 4.48 2bafA11 PHE 109 HB2 0.05 -0.01 0.12 -0.04 3.15 3.28 2bafA11 PHE 109 HB3 0.09 -0.04 0.10 -0.04 3.06 3.16 2bafA11 PHE 109 HD2 0.08 -0.01 -0.10 -0.04 7.28 7.22 2bafA11 PHE 109 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.34 2bafA11 PHE 109 HZ 0.03 -0.01 -0.00 -0.04 7.32 7.30 2bafA11 PHE 110 H 0.33 0.02 -0.11 -0.55 8.34 8.03 2bafA11 PHE 110 HA -0.05 0.22 0.74 -0.75 4.62 4.78 2bafA11 PHE 110 HB2 0.25 -0.01 -0.12 -0.04 3.15 3.23 2bafA11 PHE 110 HB3 0.12 0.07 -0.05 -0.04 3.06 3.15 2bafA11 PHE 110 HD2 0.01 0.13 0.05 -0.04 7.28 7.43 2bafA11 PHE 110 HE2 0.01 0.03 0.04 -0.04 7.38 7.41 2bafA11 PHE 110 HZ 0.01 0.01 0.03 -0.04 7.32 7.33 2bafA11 THR 111 H -1.92 0.09 0.08 -0.55 8.28 5.99 2bafA11 THR 111 HA -0.27 -0.03 0.35 -0.75 4.39 3.68 2bafA11 THR 111 HB -0.13 0.12 0.05 -0.04 4.32 4.31 2bafA11 THR 111 HG23 -0.81 -0.02 0.08 -0.04 1.22 0.43 2bafA11 ARG 112 H -0.06 0.02 0.16 -0.55 8.46 8.03 2bafA11 ARG 112 HA 0.05 0.06 0.38 -0.75 4.34 4.07 2bafA11 ARG 112 HB2 0.02 -0.20 0.20 -0.04 1.90 1.88 2bafA11 ARG 112 HB3 0.01 0.08 0.16 -0.04 1.80 2.01 2bafA11 ARG 112 HG2 -0.04 -0.01 0.03 -0.04 1.67 1.62 2bafA11 ARG 112 HG3 -0.01 -0.00 -0.36 -0.04 1.67 1.26 2bafA11 ARG 112 HD2 -0.00 -0.06 0.01 -0.04 3.22 3.12 2bafA11 ARG 112 HD3 -0.01 0.06 0.03 -0.04 3.22 3.26 2bafA11 SER 113 H 0.03 0.06 0.10 -0.55 8.46 8.10 2bafA11 SER 113 HA 0.05 0.13 0.38 -0.75 4.49 4.29 2bafA11 SER 113 HB2 0.03 -0.13 0.25 -0.04 3.95 4.06 2bafA11 SER 113 HB3 0.05 -0.00 0.09 -0.04 3.93 4.02 2bafA11 SER 114 H 0.03 0.04 0.07 -0.55 8.46 8.06 2bafA11 SER 114 HA 0.01 0.01 0.31 -0.75 4.49 4.07 2bafA11 SER 114 HB2 -0.02 -0.10 -0.21 -0.04 3.95 3.58 2bafA11 SER 114 HB3 -0.02 0.24 -0.08 -0.04 3.93 4.04 2bafA11 HIS 115 H 0.12 -0.07 -0.13 -0.55 8.41 7.79 2bafA11 HIS 115 HA 0.00 0.09 0.35 -0.75 4.63 4.32 2bafA11 HIS 115 HB2 0.02 -0.03 0.04 -0.04 3.26 3.25 2bafA11 HIS 115 HB3 0.02 -0.03 0.04 -0.04 3.20 3.19 2bafA11 HIS 115 HD2 0.05 -0.04 -0.06 -0.04 6.97 6.88 2bafA11 HIS 115 HE1 0.05 -0.02 0.03 -0.04 7.75 7.76 2bafA11 GLU 116 H -0.63 0.12 0.07 -0.55 8.60 7.61 2bafA11 GLU 116 HA -0.20 0.07 0.44 -0.75 4.29 3.84 2bafA11 GLU 116 HB2 -0.23 0.19 -0.34 -0.04 2.09 1.67 2bafA11 GLU 116 HB3 -0.34 -0.05 0.11 -0.04 1.99 1.67 2bafA11 GLU 116 HG2 -1.41 0.02 0.14 -0.04 2.34 1.05 2bafA11 GLU 116 HG3 -0.36 0.02 0.10 -0.04 2.34 2.06 2bafA11 PHE 117 H -0.65 0.27 0.18 -0.55 8.34 7.59 2bafA11 PHE 117 HA -0.09 0.03 0.47 -0.75 4.62 4.28 2bafA11 PHE 117 HB2 -0.05 0.04 0.04 -0.04 3.15 3.14 2bafA11 PHE 117 HB3 -0.09 0.18 0.02 -0.04 3.06 3.12 2bafA11 PHE 117 HD2 -0.08 0.07 -0.35 -0.04 7.28 6.88 2bafA11 PHE 117 HE2 -0.04 0.00 -0.04 -0.04 7.38 7.27 2bafA11 PHE 117 HZ -0.03 -0.00 -0.02 -0.04 7.32 7.23 2bafA11 ASP 118 H 0.12 0.20 0.04 -0.55 8.40 8.21 2bafA11 ASP 118 HA 0.06 0.13 0.61 -0.75 4.63 4.68 2bafA11 ASP 118 HB2 -0.00 -0.14 0.12 -0.04 2.71 2.65 2bafA11 ASP 118 HB3 -0.01 0.01 0.09 -0.04 2.70 2.75 2bafA11 GLY 119 H 0.03 0.07 0.14 -0.55 8.43 8.13 2bafA11 GLY 119 HA2 0.03 -0.02 0.39 -0.51 4.01 3.90 2bafA11 GLY 119 HA3 0.03 0.03 0.34 -0.51 4.01 3.90 2bafA11 ARG 120 H 0.02 -0.10 0.23 -0.55 8.46 8.06 2bafA11 ARG 120 HA 0.02 0.08 0.57 -0.75 4.34 4.26 2bafA11 ARG 120 HB2 0.01 0.03 0.07 -0.04 1.90 1.96 2bafA11 ARG 120 HB3 0.03 0.15 -0.09 -0.04 1.80 1.85 2bafA11 ARG 120 HG2 0.03 -0.12 0.04 -0.04 1.67 1.58 2bafA11 ARG 120 HG3 0.01 0.07 0.02 -0.04 1.67 1.74 2bafA11 ARG 120 HD2 0.04 0.06 -0.04 -0.04 3.22 3.24 2bafA11 ARG 120 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.13 2bafA11 THR 121 H 0.01 -0.08 0.21 -0.55 8.28 7.88 2bafA11 THR 121 HA 0.00 -0.01 0.38 -0.75 4.39 4.00 2bafA11 THR 121 HB -0.02 -0.06 0.17 -0.04 4.32 4.37 2bafA11 THR 121 HG23 0.00 -0.03 -0.18 -0.04 1.22 0.97 2bafA11 GLY 122 H -0.02 -0.00 0.21 -0.55 8.43 8.07 2bafA11 GLY 122 HA2 -0.02 0.17 0.55 -0.51 4.01 4.20 2bafA11 GLY 122 HA3 -0.01 -0.02 0.28 -0.51 4.01 3.75 2bafA11 LEU 123 H -0.03 -0.08 0.20 -0.55 8.37 7.92 2bafA11 LEU 123 HA -0.04 0.08 0.63 -0.75 4.35 4.27 2bafA11 LEU 123 HB2 -0.06 -0.07 0.15 -0.04 1.64 1.63 2bafA11 LEU 123 HB3 -0.09 0.15 0.06 -0.04 1.64 1.72 2bafA11 LEU 123 HG -0.02 0.03 0.06 -0.04 1.64 1.67 2bafA11 LEU 123 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2bafA11 LEU 123 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 2bafA11 ALA 124 H -0.07 0.05 0.16 -0.55 8.40 7.99 2bafA11 ALA 124 HA -0.07 0.10 0.40 -0.75 4.34 4.02 2bafA11 ALA 124 HB3 -0.06 -0.02 0.08 -0.04 1.41 1.37 2bafA11 PRO 125 HA -0.23 0.08 0.34 -0.51 4.44 4.12 2bafA11 PRO 125 HB2 -0.07 0.00 0.05 -0.04 2.28 2.22 2bafA11 PRO 125 HB3 -0.07 0.04 0.09 -0.04 2.02 2.03 2bafA11 PRO 125 HG2 -0.05 0.00 0.12 -0.04 2.03 2.06 2bafA11 PRO 125 HG3 -0.05 0.06 0.09 -0.04 2.03 2.10 2bafA11 PRO 125 HD2 -0.07 0.07 0.21 -0.04 3.68 3.86 2bafA11 PRO 125 HD3 -0.07 0.18 0.19 -0.04 3.65 3.91 2bafA11 GLU 126 H -0.10 0.05 -0.05 -0.55 8.60 7.96 2bafA11 GLU 126 HA -0.02 -0.02 0.37 -0.75 4.29 3.86 2bafA11 GLU 126 HB2 -0.04 -0.03 0.04 -0.04 2.09 2.01 2bafA11 GLU 126 HB3 0.01 0.05 -0.04 -0.04 1.99 1.96 2bafA11 GLU 126 HG2 -0.00 0.02 0.03 -0.04 2.34 2.34 2bafA11 GLU 126 HG3 0.01 0.02 0.05 -0.04 2.34 2.37 2bafA11 PHE 127 H 0.23 0.05 0.21 -0.55 8.34 8.28 2bafA11 PHE 127 HA 0.00 0.14 0.56 -0.75 4.62 4.57 2bafA11 PHE 127 HB2 0.00 -0.05 0.13 -0.04 3.15 3.19 2bafA11 PHE 127 HB3 0.00 0.01 -0.03 -0.04 3.06 3.00 2bafA11 PHE 127 HD2 0.00 -0.07 0.07 -0.04 7.28 7.24 2bafA11 PHE 127 HE2 0.00 -0.04 0.01 -0.04 7.38 7.31 2bafA11 PHE 127 HZ 0.00 -0.04 0.01 -0.04 7.32 7.26 2bafA11 ALA 128 H 0.09 0.18 0.13 -0.55 8.40 8.25 2bafA11 ALA 128 HA 0.04 0.04 0.41 -0.75 4.34 4.07 2bafA11 ALA 128 HB3 0.03 0.02 0.21 -0.04 1.41 1.63 2bafA11 ALA 129 H 0.08 0.71 0.39 -0.55 8.40 9.03 2bafA11 ALA 129 HA 0.04 0.09 0.41 -0.75 4.34 4.14 2bafA11 ALA 129 HB3 0.04 -0.01 0.07 -0.04 1.41 1.48 2bafA11 LEU 130 H 0.03 -0.03 -0.52 -0.55 8.37 7.31 2bafA11 LEU 130 HA 0.02 0.03 0.36 -0.75 4.35 4.00 2bafA11 LEU 130 HB2 0.02 -0.04 0.07 -0.04 1.64 1.64 2bafA11 LEU 130 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 2bafA11 LEU 130 HG 0.01 0.04 -0.10 -0.04 1.64 1.54 2bafA11 LEU 130 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 2bafA11 LEU 130 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2bafA11 GLY 131 H 0.02 0.26 -0.14 -0.55 8.43 8.02 2bafA11 GLY 131 HA2 0.01 0.09 0.30 -0.51 4.01 3.90 2bafA11 GLY 131 HA3 0.01 0.03 0.27 -0.51 4.01 3.81 2bafA11 GLU 132 H 0.01 0.21 -0.03 -0.55 8.60 8.24 2bafA11 GLU 132 HA 0.01 0.08 0.50 -0.75 4.29 4.13 2bafA11 GLU 132 HB2 0.02 0.19 -0.24 -0.04 2.09 2.02 2bafA11 GLU 132 HB3 0.01 -0.18 0.09 -0.04 1.99 1.87 2bafA11 GLU 132 HG2 0.01 0.01 0.07 -0.04 2.34 2.39 2bafA11 GLU 132 HG3 0.01 -0.00 0.00 -0.04 2.34 2.31 2bafA11 SER 133 H 0.00 0.11 0.12 -0.55 8.46 8.15 2bafA11 SER 133 HA 0.00 -0.04 0.44 -0.75 4.49 4.13 2bafA11 SER 133 HB2 -0.00 0.03 0.04 -0.04 3.95 3.98 2bafA11 SER 133 HB3 -0.00 -0.02 0.14 -0.04 3.93 4.01 2bafA11 GLY 134 H -0.00 0.02 0.19 -0.55 8.43 8.10 2bafA11 GLY 134 HA2 0.00 0.14 0.38 -0.51 4.01 4.02 2bafA11 GLY 134 HA3 -0.00 -0.09 0.44 -0.51 4.01 3.85 2bafA11 SER 135 H -0.00 0.09 0.14 -0.55 8.46 8.14 2bafA11 SER 135 HA -0.00 0.15 0.39 -0.75 4.49 4.28 2bafA11 SER 135 HB2 -0.00 0.02 0.11 -0.04 3.95 4.04 2bafA11 SER 135 HB3 -0.00 -0.10 0.06 -0.04 3.93 3.85 2bafA11 SER 136 H -0.00 -0.06 -0.27 -0.55 8.46 7.58 2bafA11 SER 136 HA -0.01 -0.03 0.30 -0.75 4.49 4.00 2bafA11 SER 136 HB2 -0.01 0.22 0.07 -0.04 3.95 4.19 2bafA11 SER 136 HB3 -0.01 0.07 0.14 -0.04 3.93 4.08 2bafA11 SER 137 H -0.01 0.04 -0.07 -0.55 8.46 7.89 2bafA11 SER 137 HA -0.01 0.17 0.39 -0.75 4.49 4.29 2bafA11 SER 137 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.97 2bafA11 SER 137 HB3 -0.01 0.02 0.17 -0.04 3.93 4.08 2bafA11 SER 138 H -0.01 0.47 -1.09 -0.55 8.46 7.28 2bafA11 SER 138 HA -0.02 -0.00 0.44 -0.75 4.49 4.16 2bafA11 SER 138 HB2 -0.02 0.20 -0.10 -0.04 3.95 3.99 2bafA11 SER 138 HB3 -0.02 -0.05 -0.19 -0.04 3.93 3.63 2bafA11 LYS 139 H -0.02 -0.05 0.13 -0.55 8.42 7.92 2bafA11 LYS 139 HA -0.03 0.12 0.49 -0.75 4.32 4.15 2bafA11 LYS 139 HB2 -0.02 0.20 -0.18 -0.04 1.87 1.83 2bafA11 LYS 139 HB3 -0.02 -0.06 -0.03 -0.04 1.79 1.65 2bafA11 LYS 139 HG2 -0.02 0.00 -0.15 -0.04 1.46 1.25 2bafA11 LYS 139 HG3 -0.02 0.00 0.09 -0.04 1.46 1.50 2bafA11 LYS 139 HD2 -0.01 0.04 0.01 -0.04 1.69 1.68 2bafA11 LYS 139 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.58 2bafA11 LYS 139 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 2bafA11 LYS 139 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 2bafA11 THR 140 H -0.02 0.06 0.17 -0.55 8.28 7.94 2bafA11 THR 140 HA -0.02 0.10 0.46 -0.75 4.39 4.17 2bafA11 THR 140 HB -0.02 -0.05 0.07 -0.04 4.32 4.28 2bafA11 THR 140 HG23 -0.01 0.05 0.05 -0.04 1.22 1.28 2bafA11 SER 141 H -0.04 -0.22 -0.30 -0.55 8.46 7.35 2bafA11 SER 141 HA -0.09 -0.07 0.27 -0.75 4.49 3.84 2bafA11 SER 141 HB2 -0.14 0.22 0.04 -0.04 3.95 4.03 2bafA11 SER 141 HB3 -0.28 -0.10 0.04 -0.04 3.93 3.54 2bafA11 THR 142 H -0.10 0.07 0.01 -0.55 8.28 7.71 2bafA11 THR 142 HA 0.05 0.18 0.38 -0.75 4.39 4.26 2bafA11 THR 142 HB 0.01 -0.06 0.03 -0.04 4.32 4.26 2bafA11 THR 142 HG23 0.03 -0.00 0.06 -0.04 1.22 1.27 2bafA11 HIS 143 H 0.02 0.16 0.01 -0.55 8.41 8.05 2bafA11 HIS 143 HA -0.02 0.07 0.53 -0.75 4.63 4.45 2bafA11 HIS 143 HB2 -0.02 0.07 0.01 -0.04 3.26 3.28 2bafA11 HIS 143 HB3 -0.02 -0.04 0.06 -0.04 3.20 3.17 2bafA11 HIS 143 HD2 -0.01 0.01 0.01 -0.04 6.97 6.94 2bafA11 HIS 143 HE1 -0.00 0.04 -0.04 -0.04 7.75 7.71 2bafA11 SER 144 H 0.06 0.33 0.10 -0.55 8.46 8.41 2bafA11 SER 144 HA -0.00 0.08 0.33 -0.75 4.49 4.15 2bafA11 SER 144 HB2 0.02 -0.17 0.06 -0.04 3.95 3.83 2bafA11 SER 144 HB3 0.01 0.04 -0.03 -0.04 3.93 3.91 2bafA11 LYS 145 H -0.01 0.00 -0.14 -0.55 8.42 7.71 2bafA11 LYS 145 HA -0.06 0.14 0.39 -0.75 4.32 4.04 2bafA11 LYS 145 HB2 -0.02 0.20 -0.26 -0.04 1.87 1.75 2bafA11 LYS 145 HB3 0.01 -0.12 -0.05 -0.04 1.79 1.59 2bafA11 LYS 145 HG2 -0.01 -0.04 -0.12 -0.04 1.46 1.25 2bafA11 LYS 145 HG3 -0.03 0.05 0.07 -0.04 1.46 1.51 2bafA11 LYS 145 HD2 0.06 -0.04 -0.05 -0.04 1.69 1.61 2bafA11 LYS 145 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 2bafA11 LYS 145 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 2bafA11 LYS 145 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2bafA11 GLN 146 H -0.03 0.12 -0.09 -0.55 8.47 7.93 2bafA11 GLN 146 HA -0.19 0.10 0.47 -0.75 4.36 3.99 2bafA11 GLN 146 HB2 -0.16 0.21 -0.21 -0.04 2.15 1.96 2bafA11 GLN 146 HB3 -0.28 -0.16 0.08 -0.04 2.02 1.62 2bafA11 GLN 146 HG2 -0.67 0.00 0.00 -0.04 2.40 1.70 2bafA11 GLN 146 HG3 -1.01 -0.03 -0.14 -0.04 2.39 1.17 2bafA11 GLN 146 HE21 -0.29 -0.03 -0.00 -0.04 6.97 6.61 2bafA11 GLN 146 HE22 -0.14 0.00 0.02 -0.04 7.69 7.53 2bafA11 PHE 147 H -0.02 0.19 0.11 -0.55 8.34 8.08 2bafA11 PHE 147 HA 0.00 0.08 0.69 -0.75 4.62 4.64 2bafA11 PHE 147 HB2 0.00 0.18 0.28 -0.04 3.15 3.56 2bafA11 PHE 147 HB3 0.00 -0.06 0.12 -0.04 3.06 3.08 2bafA11 PHE 147 HD2 0.00 0.01 0.07 -0.04 7.28 7.31 2bafA11 PHE 147 HE2 0.00 0.02 -0.00 -0.04 7.38 7.36 2bafA11 PHE 147 HZ 0.00 0.02 -0.01 -0.04 7.32 7.30 2bafA11 VAL 148 H 0.06 0.25 0.25 -0.55 8.24 8.24 2bafA11 VAL 148 HA 0.05 0.09 0.44 -0.75 4.13 3.96 2bafA11 VAL 148 HB 0.03 -0.01 0.07 -0.04 2.12 2.18 2bafA11 VAL 148 HG13 0.03 0.01 0.03 -0.04 0.97 1.00 2bafA11 VAL 148 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 2bafA11 SER 149 H 0.11 -0.04 -0.20 -0.55 8.46 7.78 2bafA11 SER 149 HA 0.04 0.05 0.38 -0.75 4.49 4.21 2bafA11 SER 149 HB2 0.07 -0.05 0.07 -0.04 3.95 4.00 2bafA11 SER 149 HB3 0.04 0.03 0.01 -0.04 3.93 3.96 2bafA11 SER 150 H 0.08 0.15 -0.16 -0.55 8.46 7.98 2bafA11 SER 150 HA 0.03 0.16 0.36 -0.75 4.49 4.28 2bafA11 SER 150 HB2 0.01 0.21 -0.09 -0.04 3.95 4.04 2bafA11 SER 150 HB3 -0.00 -0.06 -0.14 -0.04 3.93 3.68 2bafA11 SER 151 H 0.01 0.12 0.00 -0.55 8.46 8.05 2bafA11 SER 151 HA 0.01 0.07 0.49 -0.75 4.49 4.31 2bafA11 SER 151 HB2 0.03 -0.04 0.01 -0.04 3.95 3.90 2bafA11 SER 151 HB3 0.03 0.01 0.15 -0.04 3.93 4.09 2bafA11 THR 152 H -0.02 0.05 0.04 -0.55 8.28 7.80 2bafA11 THR 152 HA -0.01 0.04 0.37 -0.75 4.39 4.04 2bafA11 THR 152 HB -0.01 -0.02 0.14 -0.04 4.32 4.38 2bafA11 THR 152 HG23 -0.03 0.05 -0.07 -0.04 1.22 1.13 2bafA11 THR 153 H -0.01 0.05 0.15 -0.55 8.28 7.93 2bafA11 THR 153 HA -0.01 0.09 0.44 -0.75 4.39 4.16 2bafA11 THR 153 HB -0.01 -0.07 0.12 -0.04 4.32 4.32 2bafA11 THR 153 HG23 -0.01 0.02 0.10 -0.04 1.22 1.28 2bafA11 VAL 154 H -0.01 0.13 0.15 -0.55 8.24 7.96 2bafA11 VAL 154 HA -0.01 0.13 0.29 -0.75 4.13 3.78 2bafA11 VAL 154 HB -0.00 -0.01 0.08 -0.04 2.12 2.15 2bafA11 VAL 154 HG13 0.00 0.01 0.05 -0.04 0.97 1.00 2bafA11 VAL 154 HG23 -0.00 -0.02 -0.04 -0.04 0.95 0.85 2bafA11 ASN 155 H -0.01 -0.10 -0.74 -0.55 8.53 7.14 2bafA11 ASN 155 HA -0.01 -0.04 0.32 -0.75 4.76 4.28 2bafA11 ASN 155 HB2 -0.01 -0.01 0.03 -0.04 2.88 2.86 2bafA11 ASN 155 HB3 -0.01 0.04 0.02 -0.04 2.79 2.80 2bafA11 ASN 155 HD21 0.00 0.04 -0.03 -0.04 7.03 7.00 2bafA11 ASN 155 HD22 0.00 0.00 0.14 -0.04 7.74 7.85 2bafA11 ARG 156 H -0.01 0.07 0.20 -0.55 8.46 8.16 2bafA11 ARG 156 HA -0.02 0.13 0.42 -0.75 4.34 4.11 2bafA11 ARG 156 HB2 -0.01 -0.11 0.14 -0.04 1.90 1.88 2bafA11 ARG 156 HB3 -0.01 0.02 0.04 -0.04 1.80 1.80 2bafA11 ARG 156 HG2 -0.02 0.06 0.06 -0.04 1.67 1.73 2bafA11 ARG 156 HG3 -0.01 0.01 0.16 -0.04 1.67 1.79 2bafA11 ARG 156 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 2bafA11 ARG 156 HD3 -0.01 0.01 0.03 -0.04 3.22 3.20 2bafA11 GLY 157 H -0.01 0.04 -0.15 -0.55 8.43 7.77 2bafA11 GLY 157 HA2 -0.00 0.07 0.34 -0.51 4.01 3.91 2bafA11 GLY 157 HA3 -0.00 0.08 0.35 -0.51 4.01 3.92 2bafA11 GLY 158 H 0.00 0.28 0.04 -0.55 8.43 8.21 2bafA11 GLY 158 HA2 0.00 0.09 0.60 -0.51 4.01 4.20 2bafA11 GLY 158 HA3 0.00 0.12 0.31 -0.51 4.01 3.93 2bafA11 SER 159 H 0.01 0.22 0.15 -0.55 8.46 8.29 2bafA11 SER 159 HA 0.03 -0.04 0.38 -0.75 4.49 4.10 2bafA11 SER 159 HB2 0.03 0.23 0.01 -0.04 3.95 4.18 2bafA11 SER 159 HB3 0.06 0.03 0.15 -0.04 3.93 4.13 2bafA11 ALA 160 H 0.02 -0.14 -1.13 -0.55 8.40 6.60 2bafA11 ALA 160 HA 0.05 0.20 0.57 -0.75 4.34 4.41 2bafA11 ALA 160 HB3 0.02 0.01 0.01 -0.04 1.41 1.40 2bafA11 ILE 161 H 0.02 -0.34 -0.28 -0.55 8.25 7.10 2bafA11 ILE 161 HA 0.04 0.21 0.44 -0.75 4.18 4.12 2bafA11 ILE 161 HB 0.04 0.15 -0.19 -0.04 1.89 1.85 2bafA11 ILE 161 HG12 0.05 -0.01 -0.06 -0.04 1.49 1.43 2bafA11 ILE 161 HG13 0.04 0.01 -0.25 -0.04 1.21 0.97 2bafA11 ILE 161 HG23 0.02 -0.04 -0.16 -0.04 0.93 0.71 2bafA11 ILE 161 HD13 0.15 0.03 0.06 -0.04 0.88 1.07 2bafA11 GLU 162 H -0.00 -0.21 0.06 -0.55 8.60 7.90 2bafA11 GLU 162 HA -0.05 0.15 0.42 -0.75 4.29 4.06 2bafA11 GLU 162 HB2 -0.02 0.09 0.05 -0.04 2.09 2.16 2bafA11 GLU 162 HB3 -0.01 0.03 0.11 -0.04 1.99 2.07 2bafA11 GLU 162 HG2 -0.00 -0.31 0.19 -0.04 2.34 2.17 2bafA11 GLU 162 HG3 -0.01 0.15 -0.03 -0.04 2.34 2.41 2bafA11 SER 163 H -0.02 -0.22 -0.30 -0.55 8.46 7.38 2bafA11 SER 163 HA -0.08 0.04 0.36 -0.75 4.49 4.05 2bafA11 SER 163 HB2 0.06 -0.11 0.11 -0.04 3.95 3.97 2bafA11 SER 163 HB3 0.09 0.12 -0.08 -0.04 3.93 4.02 2bafA11 LYS 164 H -0.27 0.03 0.10 -0.55 8.42 7.72 2bafA11 LYS 164 HA -0.36 0.08 0.39 -0.75 4.32 3.68 2bafA11 LYS 164 HB2 -0.23 -0.01 0.10 -0.04 1.87 1.68 2bafA11 LYS 164 HB3 -0.49 -0.03 -0.01 -0.04 1.79 1.22 2bafA11 LYS 164 HG2 -0.24 0.13 -0.26 -0.04 1.46 1.06 2bafA11 LYS 164 HG3 -0.15 -0.02 0.04 -0.04 1.46 1.29 2bafA11 LYS 164 HD2 -0.11 -0.03 -0.01 -0.04 1.69 1.50 2bafA11 LYS 164 HD3 -0.17 -0.01 -0.07 -0.04 1.68 1.39 2bafA11 LYS 164 HE2 -0.06 0.08 -0.04 -0.04 2.99 2.93 2bafA11 LYS 164 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.88 2bafA11 HIS 165 H -0.41 0.11 0.11 -0.55 8.41 7.68 2bafA11 HIS 165 HA -0.06 0.05 0.37 -0.75 4.63 4.24 2bafA11 HIS 165 HB2 -0.06 -0.01 0.20 -0.04 3.26 3.35 2bafA11 HIS 165 HB3 -0.01 -0.01 0.04 -0.04 3.20 3.18 2bafA11 HIS 165 HD2 0.00 -0.01 0.00 -0.04 6.97 6.92 2bafA11 HIS 165 HE1 -0.03 -0.02 0.02 -0.04 7.75 7.68 2bafA11 PHE 166 H 0.10 0.21 0.14 -0.55 8.34 8.23 2bafA11 PHE 166 HA 0.02 0.07 0.16 -0.75 4.62 4.12 2bafA11 PHE 166 HB2 0.02 -0.01 0.08 -0.04 3.15 3.20 2bafA11 PHE 166 HB3 0.01 -0.01 0.06 -0.04 3.06 3.08 2bafA11 PHE 166 HD2 0.00 -0.02 0.03 -0.04 7.28 7.25 2bafA11 PHE 166 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.29 2bafA11 PHE 166 HZ -0.02 -0.07 0.01 -0.04 7.32 7.20