============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 3 0.900 -78.379 -33.465 12.148 -99.200 -91.000 HIS 8 0.900 -60.408 -29.889 7.333 -99.200 -91.000 TYR 48 0.840 14.980 -2.360 -1.829 -99.200 -91.000 HIS 79 0.900 10.810 2.382 -20.332 -99.200 -91.000 TRP 91 1.040 4.497 13.330 -7.554 -99.200 -91.000 TRP6 91 1.020 4.912 14.776 -9.415 -99.200 -91.000 HIS 108 0.900 15.111 3.403 -6.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9lA12 MET 1 HA 0.03 -0.06 0.21 -0.75 4.52 3.94 1x9lA12 MET 1 HB2 0.02 -0.01 0.01 -0.04 2.15 2.12 1x9lA12 MET 1 HB3 0.03 -0.06 0.02 -0.04 2.03 1.98 1x9lA12 MET 1 HG2 0.01 -0.02 0.02 -0.04 2.63 2.61 1x9lA12 MET 1 HG3 0.02 -0.02 0.05 -0.04 2.56 2.57 1x9lA12 MET 1 HE3 0.01 0.00 0.03 -0.04 2.10 2.10 1x9lA12 GLY 2 H 0.08 -0.01 0.08 -0.55 8.43 8.03 1x9lA12 GLY 2 HA2 0.12 -0.04 0.36 -0.51 4.01 3.94 1x9lA12 GLY 2 HA3 0.03 0.11 0.58 -0.51 4.01 4.22 1x9lA12 HIS 3 H -0.12 0.33 0.25 -0.55 8.41 8.32 1x9lA12 HIS 3 HA 0.00 0.11 0.44 -0.75 4.63 4.42 1x9lA12 HIS 3 HB2 0.00 0.00 0.17 -0.04 3.26 3.40 1x9lA12 HIS 3 HB3 0.00 0.16 -0.14 -0.04 3.20 3.17 1x9lA12 HIS 3 HD2 0.00 0.12 -0.13 -0.04 6.97 6.92 1x9lA12 HIS 3 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.63 1x9lA12 THR 4 H 0.10 0.38 0.24 -0.55 8.28 8.46 1x9lA12 THR 4 HA -0.20 0.10 0.32 -0.75 4.39 3.86 1x9lA12 THR 4 HB -0.08 0.15 0.05 -0.04 4.32 4.40 1x9lA12 THR 4 HG23 -0.00 -0.00 -0.15 -0.04 1.22 1.03 1x9lA12 MET 5 H -0.01 0.18 0.01 -0.55 8.47 8.11 1x9lA12 MET 5 HA 0.04 0.14 0.62 -0.75 4.52 4.56 1x9lA12 MET 5 HB2 0.09 0.08 -0.12 -0.04 2.15 2.15 1x9lA12 MET 5 HB3 0.04 -0.05 0.04 -0.04 2.03 2.02 1x9lA12 MET 5 HG2 0.03 0.06 0.07 -0.04 2.63 2.75 1x9lA12 MET 5 HG3 0.04 -0.05 -0.00 -0.04 2.56 2.51 1x9lA12 MET 5 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1x9lA12 PRO 6 HA 0.02 0.10 0.69 -0.51 4.44 4.74 1x9lA12 PRO 6 HB2 0.04 0.06 0.02 -0.04 2.28 2.36 1x9lA12 PRO 6 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 1x9lA12 PRO 6 HG2 0.04 0.04 0.03 -0.04 2.03 2.10 1x9lA12 PRO 6 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 1x9lA12 PRO 6 HD2 0.03 0.12 0.21 -0.04 3.68 4.00 1x9lA12 PRO 6 HD3 0.02 0.09 0.06 -0.04 3.65 3.78 1x9lA12 ALA 7 H 0.04 0.29 0.26 -0.55 8.40 8.44 1x9lA12 ALA 7 HA 0.04 0.11 0.58 -0.75 4.34 4.32 1x9lA12 ALA 7 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.36 1x9lA12 HIS 8 H -0.19 0.35 0.23 -0.55 8.41 8.25 1x9lA12 HIS 8 HA 0.00 0.10 0.48 -0.75 4.63 4.46 1x9lA12 HIS 8 HB2 0.00 -0.00 0.13 -0.04 3.26 3.35 1x9lA12 HIS 8 HB3 0.00 0.08 -0.17 -0.04 3.20 3.07 1x9lA12 HIS 8 HD2 0.00 -0.02 -0.19 -0.04 6.97 6.72 1x9lA12 HIS 8 HE1 0.00 0.00 -0.10 -0.04 7.75 7.61 1x9lA12 THR 9 H 0.18 0.30 0.14 -0.55 8.28 8.35 1x9lA12 THR 9 HA -0.12 0.11 0.48 -0.75 4.39 4.11 1x9lA12 THR 9 HB 0.01 -0.04 0.05 -0.04 4.32 4.30 1x9lA12 THR 9 HG23 -0.01 0.05 0.04 -0.04 1.22 1.26 1x9lA12 PRO 10 HA 0.10 0.06 0.53 -0.51 4.44 4.62 1x9lA12 PRO 10 HB2 0.05 0.15 0.08 -0.04 2.28 2.51 1x9lA12 PRO 10 HB3 0.10 -0.04 0.12 -0.04 2.02 2.15 1x9lA12 PRO 10 HG2 0.03 0.07 0.06 -0.04 2.03 2.16 1x9lA12 PRO 10 HG3 0.05 0.01 0.07 -0.04 2.03 2.11 1x9lA12 PRO 10 HD2 -0.00 0.09 0.22 -0.04 3.68 3.95 1x9lA12 PRO 10 HD3 0.06 0.09 0.11 -0.04 3.65 3.87 1x9lA12 PRO 11 HA 0.02 0.11 0.54 -0.51 4.44 4.60 1x9lA12 PRO 11 HB2 0.01 0.06 0.12 -0.04 2.28 2.43 1x9lA12 PRO 11 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 1x9lA12 PRO 11 HG2 0.01 0.02 -0.04 -0.04 2.03 1.99 1x9lA12 PRO 11 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1x9lA12 PRO 11 HD2 0.03 0.06 0.22 -0.04 3.68 3.95 1x9lA12 PRO 11 HD3 0.03 0.14 0.22 -0.04 3.65 4.00 1x9lA12 ALA 12 H 0.01 0.29 0.25 -0.55 8.40 8.40 1x9lA12 ALA 12 HA 0.01 0.12 0.56 -0.75 4.34 4.27 1x9lA12 ALA 12 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1x9lA12 GLN 13 H 0.01 0.34 0.23 -0.55 8.47 8.50 1x9lA12 GLN 13 HA 0.00 0.09 0.54 -0.75 4.36 4.25 1x9lA12 GLN 13 HB2 0.00 0.02 0.18 -0.04 2.15 2.32 1x9lA12 GLN 13 HB3 0.00 0.10 -0.10 -0.04 2.02 1.98 1x9lA12 GLN 13 HG2 0.00 -0.07 -0.16 -0.04 2.40 2.13 1x9lA12 GLN 13 HG3 0.00 0.02 -0.23 -0.04 2.39 2.14 1x9lA12 GLN 13 HE21 0.00 0.09 -0.03 -0.04 6.97 7.00 1x9lA12 GLN 13 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.61 1x9lA12 THR 14 H 0.00 0.37 0.25 -0.55 8.28 8.36 1x9lA12 THR 14 HA 0.00 0.11 0.37 -0.75 4.39 4.11 1x9lA12 THR 14 HB 0.00 0.14 0.02 -0.04 4.32 4.45 1x9lA12 THR 14 HG23 0.00 -0.00 -0.15 -0.04 1.22 1.03 1x9lA12 ALA 15 H 0.00 0.18 0.03 -0.55 8.40 8.07 1x9lA12 ALA 15 HA 0.00 0.12 0.64 -0.75 4.34 4.34 1x9lA12 ALA 15 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 1x9lA12 PRO 16 HA 0.00 0.10 0.64 -0.51 4.44 4.68 1x9lA12 PRO 16 HB2 0.00 0.06 0.10 -0.04 2.28 2.41 1x9lA12 PRO 16 HB3 0.00 0.00 0.12 -0.04 2.02 2.10 1x9lA12 PRO 16 HG2 0.00 0.04 -0.04 -0.04 2.03 1.99 1x9lA12 PRO 16 HG3 0.00 0.03 0.03 -0.04 2.03 2.06 1x9lA12 PRO 16 HD2 0.00 0.12 0.19 -0.04 3.68 3.95 1x9lA12 PRO 16 HD3 0.00 0.08 0.07 -0.04 3.65 3.77 1x9lA12 ALA 17 H 0.00 0.30 0.26 -0.55 8.40 8.42 1x9lA12 ALA 17 HA 0.00 0.11 0.51 -0.75 4.34 4.21 1x9lA12 ALA 17 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 1x9lA12 ALA 18 H 0.00 0.36 0.25 -0.55 8.40 8.47 1x9lA12 ALA 18 HA 0.00 0.09 0.53 -0.75 4.34 4.21 1x9lA12 ALA 18 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 1x9lA12 GLN 19 H 0.00 0.31 0.24 -0.55 8.47 8.48 1x9lA12 GLN 19 HA 0.00 0.13 0.59 -0.75 4.36 4.34 1x9lA12 GLN 19 HB2 0.00 -0.02 -0.01 -0.04 2.15 2.08 1x9lA12 GLN 19 HB3 0.00 0.03 0.18 -0.04 2.02 2.20 1x9lA12 GLN 19 HG2 0.00 0.10 0.08 -0.04 2.40 2.54 1x9lA12 GLN 19 HG3 0.00 -0.09 -0.47 -0.04 2.39 1.79 1x9lA12 GLN 19 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1x9lA12 GLN 19 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1x9lA12 LYS 20 H 0.00 0.38 0.27 -0.55 8.42 8.51 1x9lA12 LYS 20 HA 0.00 0.10 0.47 -0.75 4.32 4.13 1x9lA12 LYS 20 HB2 0.00 -0.01 -0.22 -0.04 1.87 1.60 1x9lA12 LYS 20 HB3 0.00 0.03 -0.01 -0.04 1.79 1.76 1x9lA12 LYS 20 HG2 0.00 -0.05 0.22 -0.04 1.46 1.58 1x9lA12 LYS 20 HG3 0.00 0.05 0.17 -0.04 1.46 1.63 1x9lA12 LYS 20 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 1x9lA12 LYS 20 HD3 0.00 -0.01 0.06 -0.04 1.68 1.69 1x9lA12 LYS 20 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1x9lA12 LYS 20 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1x9lA12 ALA 21 H 0.00 0.32 0.24 -0.55 8.40 8.42 1x9lA12 ALA 21 HA 0.00 0.12 0.56 -0.75 4.34 4.27 1x9lA12 ALA 21 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 1x9lA12 GLY 22 H 0.00 0.37 0.24 -0.55 8.43 8.49 1x9lA12 GLY 22 HA2 0.00 0.09 0.50 -0.51 4.01 4.09 1x9lA12 GLY 22 HA3 0.00 0.08 0.32 -0.51 4.01 3.90 1x9lA12 ALA 23 H 0.00 0.10 0.12 -0.55 8.40 8.07 1x9lA12 ALA 23 HA 0.00 0.17 0.76 -0.75 4.34 4.53 1x9lA12 ALA 23 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 1x9lA12 GLN 24 H 0.00 0.03 0.15 -0.55 8.47 8.11 1x9lA12 GLN 24 HA 0.00 0.03 0.43 -0.75 4.36 4.07 1x9lA12 GLN 24 HB2 0.00 0.04 -0.00 -0.04 2.15 2.15 1x9lA12 GLN 24 HB3 0.00 -0.01 0.12 -0.04 2.02 2.10 1x9lA12 GLN 24 HG2 0.00 0.09 -0.06 -0.04 2.40 2.39 1x9lA12 GLN 24 HG3 0.00 0.03 0.01 -0.04 2.39 2.40 1x9lA12 GLN 24 HE21 0.00 0.15 0.13 -0.04 6.97 7.21 1x9lA12 GLN 24 HE22 0.00 -0.02 0.12 -0.04 7.69 7.75 1x9lA12 ALA 25 H 0.00 0.07 0.19 -0.55 8.40 8.12 1x9lA12 ALA 25 HA 0.00 0.14 0.74 -0.75 4.34 4.48 1x9lA12 ALA 25 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1x9lA12 LEU 26 H 0.00 0.23 0.17 -0.55 8.37 8.22 1x9lA12 LEU 26 HA 0.00 0.13 0.68 -0.75 4.35 4.41 1x9lA12 LEU 26 HB2 0.00 0.07 -0.16 -0.04 1.64 1.51 1x9lA12 LEU 26 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.55 1x9lA12 LEU 26 HG 0.01 0.08 0.06 -0.04 1.64 1.75 1x9lA12 LEU 26 HD13 0.01 -0.02 0.03 -0.04 0.93 0.90 1x9lA12 LEU 26 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1x9lA12 PRO 27 HA 0.01 0.08 0.58 -0.51 4.44 4.60 1x9lA12 PRO 27 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 1x9lA12 PRO 27 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1x9lA12 PRO 27 HG2 0.01 0.01 0.00 -0.04 2.03 2.01 1x9lA12 PRO 27 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 1x9lA12 PRO 27 HD2 0.01 0.13 0.22 -0.04 3.68 3.99 1x9lA12 PRO 27 HD3 0.01 0.13 0.11 -0.04 3.65 3.86 1x9lA12 VAL 28 H 0.01 0.12 0.07 -0.55 8.24 7.89 1x9lA12 VAL 28 HA 0.01 0.18 0.35 -0.75 4.13 3.91 1x9lA12 VAL 28 HB 0.01 -0.02 0.12 -0.04 2.12 2.19 1x9lA12 VAL 28 HG13 0.01 -0.00 -0.26 -0.04 0.97 0.67 1x9lA12 VAL 28 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1x9lA12 THR 29 H 0.01 0.69 -0.21 -0.55 8.28 8.22 1x9lA12 THR 29 HA 0.01 0.07 0.59 -0.75 4.39 4.30 1x9lA12 THR 29 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 1x9lA12 THR 29 HG23 0.02 -0.01 -0.25 -0.04 1.22 0.94 1x9lA12 VAL 30 H 0.01 0.24 0.06 -0.55 8.24 8.01 1x9lA12 VAL 30 HA 0.01 0.18 0.94 -0.75 4.13 4.51 1x9lA12 VAL 30 HB 0.01 0.04 0.11 -0.04 2.12 2.24 1x9lA12 VAL 30 HG13 0.01 0.01 0.18 -0.04 0.97 1.13 1x9lA12 VAL 30 HG23 0.01 -0.00 0.03 -0.04 0.95 0.95 1x9lA12 GLN 31 H 0.01 0.39 -0.12 -0.55 8.47 8.20 1x9lA12 GLN 31 HA 0.02 0.17 0.84 -0.75 4.36 4.63 1x9lA12 GLN 31 HB2 0.03 -0.20 -0.07 -0.04 2.15 1.86 1x9lA12 GLN 31 HB3 0.02 0.05 -0.11 -0.04 2.02 1.93 1x9lA12 GLN 31 HG2 0.02 -0.04 -0.16 -0.04 2.40 2.18 1x9lA12 GLN 31 HG3 0.02 -0.02 -0.13 -0.04 2.39 2.22 1x9lA12 GLN 31 HE21 0.01 -0.07 0.22 -0.04 6.97 7.09 1x9lA12 GLN 31 HE22 0.01 0.44 0.12 -0.04 7.69 8.22 1x9lA12 GLY 32 H 0.02 0.14 0.11 -0.55 8.43 8.15 1x9lA12 GLY 32 HA2 0.01 0.17 0.80 -0.51 4.01 4.49 1x9lA12 GLY 32 HA3 0.02 0.04 0.36 -0.51 4.01 3.92 1x9lA12 ALA 33 H 0.01 0.24 0.08 -0.55 8.40 8.18 1x9lA12 ALA 33 HA 0.01 0.05 0.47 -0.75 4.34 4.12 1x9lA12 ALA 33 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.37 1x9lA12 THR 34 H -0.01 0.55 0.50 -0.55 8.28 8.77 1x9lA12 THR 34 HA -0.03 0.22 0.93 -0.75 4.39 4.75 1x9lA12 THR 34 HB -0.01 0.02 0.20 -0.04 4.32 4.48 1x9lA12 THR 34 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 1x9lA12 VAL 35 H -0.09 0.70 0.33 -0.55 8.24 8.63 1x9lA12 VAL 35 HA -0.31 0.21 0.87 -0.75 4.13 4.15 1x9lA12 VAL 35 HB -0.07 -0.04 -0.14 -0.04 2.12 1.82 1x9lA12 VAL 35 HG13 -0.09 0.03 -0.21 -0.04 0.97 0.65 1x9lA12 VAL 35 HG23 -0.07 -0.00 -0.33 -0.04 0.95 0.51 1x9lA12 ALA 36 H -0.31 0.49 0.21 -0.55 8.40 8.24 1x9lA12 ALA 36 HA -0.06 0.07 0.26 -0.75 4.34 3.86 1x9lA12 ALA 36 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1x9lA12 ALA 37 H -0.01 0.02 -0.20 -0.55 8.40 7.66 1x9lA12 ALA 37 HA -0.01 0.07 0.27 -0.75 4.34 3.91 1x9lA12 ALA 37 HB3 -0.00 -0.00 -0.11 -0.04 1.41 1.26 1x9lA12 VAL 38 H -0.01 0.32 0.21 -0.55 8.24 8.21 1x9lA12 VAL 38 HA 0.00 0.06 0.35 -0.75 4.13 3.79 1x9lA12 VAL 38 HB 0.00 0.08 -0.03 -0.04 2.12 2.13 1x9lA12 VAL 38 HG13 0.00 -0.00 0.05 -0.04 0.97 0.98 1x9lA12 VAL 38 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.92 1x9lA12 PRO 39 HA 0.02 0.19 0.30 -0.51 4.44 4.44 1x9lA12 PRO 39 HB2 0.04 0.07 -0.11 -0.04 2.28 2.24 1x9lA12 PRO 39 HB3 0.05 -0.05 -0.07 -0.04 2.02 1.92 1x9lA12 PRO 39 HG2 0.03 0.07 -0.14 -0.04 2.03 1.95 1x9lA12 PRO 39 HG3 0.04 -0.09 -0.02 -0.04 2.03 1.93 1x9lA12 PRO 39 HD2 0.01 0.22 0.17 -0.04 3.68 4.04 1x9lA12 PRO 39 HD3 0.00 0.17 -0.04 -0.04 3.65 3.75 1x9lA12 PRO 40 HA 0.01 0.10 0.33 -0.51 4.44 4.37 1x9lA12 PRO 40 HB2 0.01 0.04 0.14 -0.04 2.28 2.44 1x9lA12 PRO 40 HB3 0.01 0.04 0.09 -0.04 2.02 2.13 1x9lA12 PRO 40 HG2 0.02 0.02 0.07 -0.04 2.03 2.09 1x9lA12 PRO 40 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 1x9lA12 PRO 40 HD2 0.03 0.02 -0.01 -0.04 3.68 3.67 1x9lA12 PRO 40 HD3 0.02 0.19 0.09 -0.04 3.65 3.91 1x9lA12 SER 41 H 0.01 0.50 0.42 -0.55 8.46 8.85 1x9lA12 SER 41 HA 0.01 0.04 0.34 -0.75 4.49 4.13 1x9lA12 SER 41 HB2 0.02 0.03 -0.06 -0.04 3.95 3.91 1x9lA12 SER 41 HB3 0.02 -0.02 0.00 -0.04 3.93 3.89 1x9lA12 ILE 42 H 0.01 0.30 0.17 -0.55 8.25 8.17 1x9lA12 ILE 42 HA 0.01 0.05 0.35 -0.75 4.18 3.84 1x9lA12 ILE 42 HB 0.01 0.03 0.05 -0.04 1.89 1.94 1x9lA12 ILE 42 HG12 0.01 0.04 0.08 -0.04 1.49 1.57 1x9lA12 ILE 42 HG13 0.00 0.02 0.06 -0.04 1.21 1.25 1x9lA12 ILE 42 HG23 0.01 0.02 0.03 -0.04 0.93 0.94 1x9lA12 ILE 42 HD13 0.00 -0.00 0.09 -0.04 0.88 0.93 1x9lA12 ARG 43 H 0.01 0.18 0.07 -0.55 8.46 8.17 1x9lA12 ARG 43 HA 0.00 0.03 0.42 -0.75 4.34 4.04 1x9lA12 ARG 43 HB2 0.01 0.04 -0.18 -0.04 1.90 1.72 1x9lA12 ARG 43 HB3 0.01 0.20 0.16 -0.04 1.80 2.13 1x9lA12 ARG 43 HG2 0.01 -0.19 0.08 -0.04 1.67 1.53 1x9lA12 ARG 43 HG3 0.00 0.06 0.00 -0.04 1.67 1.69 1x9lA12 ARG 43 HD2 0.01 0.07 -0.03 -0.04 3.22 3.22 1x9lA12 ARG 43 HD3 0.01 -0.05 -0.14 -0.04 3.22 3.01 1x9lA12 ASP 44 H 0.01 0.72 -0.40 -0.55 8.40 8.19 1x9lA12 ASP 44 HA 0.02 -0.05 0.61 -0.75 4.63 4.46 1x9lA12 ASP 44 HB2 0.03 0.02 -0.09 -0.04 2.71 2.63 1x9lA12 ASP 44 HB3 0.04 0.00 -0.00 -0.04 2.70 2.69 1x9lA12 THR 45 H 0.03 0.29 -0.03 -0.55 8.28 8.02 1x9lA12 THR 45 HA 0.03 0.06 0.08 -0.75 4.39 3.81 1x9lA12 THR 45 HB -0.00 0.15 0.19 -0.04 4.32 4.62 1x9lA12 THR 45 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.97 1x9lA12 ALA 46 H -0.06 0.24 0.22 -0.55 8.40 8.24 1x9lA12 ALA 46 HA 0.03 0.04 0.90 -0.75 4.34 4.55 1x9lA12 ALA 46 HB3 0.20 0.02 -0.11 -0.04 1.41 1.48 1x9lA12 ALA 47 H 0.00 0.50 0.32 -0.55 8.40 8.67 1x9lA12 ALA 47 HA -0.30 0.25 1.11 -0.75 4.34 4.64 1x9lA12 ALA 47 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.36 1x9lA12 TYR 48 H -0.15 0.74 0.32 -0.55 8.29 8.65 1x9lA12 TYR 48 HA 0.01 0.22 0.76 -0.75 4.56 4.80 1x9lA12 TYR 48 HB2 -0.00 -0.03 0.16 -0.04 3.06 3.15 1x9lA12 TYR 48 HB3 -0.01 0.14 0.19 -0.04 2.98 3.26 1x9lA12 TYR 48 HD2 -0.03 0.10 -0.15 -0.04 7.15 7.04 1x9lA12 TYR 48 HE2 -0.06 -0.01 -0.11 -0.04 6.85 6.63 1x9lA12 MET 49 H 0.13 0.52 0.32 -0.55 8.47 8.89 1x9lA12 MET 49 HA 0.06 0.21 0.41 -0.75 4.52 4.45 1x9lA12 MET 49 HB2 0.03 -0.15 -0.08 -0.04 2.15 1.92 1x9lA12 MET 49 HB3 0.04 0.10 -0.16 -0.04 2.03 1.97 1x9lA12 MET 49 HG2 0.06 -0.05 -0.29 -0.04 2.63 2.31 1x9lA12 MET 49 HG3 0.05 -0.00 -0.27 -0.04 2.56 2.29 1x9lA12 MET 49 HE3 0.04 -0.00 -0.14 -0.04 2.10 1.95 1x9lA12 THR 50 H 0.03 0.12 0.14 -0.55 8.28 8.03 1x9lA12 THR 50 HA 0.03 0.19 0.80 -0.75 4.39 4.66 1x9lA12 THR 50 HB 0.02 -0.03 0.09 -0.04 4.32 4.37 1x9lA12 THR 50 HG23 0.02 0.03 -0.31 -0.04 1.22 0.91 1x9lA12 LEU 51 H 0.02 0.63 0.15 -0.55 8.37 8.63 1x9lA12 LEU 51 HA 0.02 0.06 0.63 -0.75 4.35 4.31 1x9lA12 LEU 51 HB2 0.01 -0.07 0.17 -0.04 1.64 1.71 1x9lA12 LEU 51 HB3 0.01 0.07 -0.05 -0.04 1.64 1.64 1x9lA12 LEU 51 HG 0.02 0.11 -0.03 -0.04 1.64 1.70 1x9lA12 LEU 51 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 1x9lA12 LEU 51 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 1x9lA12 THR 52 H 0.01 0.25 -0.04 -0.55 8.28 7.96 1x9lA12 THR 52 HA 0.01 0.13 0.61 -0.75 4.39 4.38 1x9lA12 THR 52 HB 0.01 -0.11 0.26 -0.04 4.32 4.44 1x9lA12 THR 52 HG23 0.01 -0.02 0.00 -0.04 1.22 1.18 1x9lA12 ASN 53 H 0.00 0.74 0.14 -0.55 8.53 8.86 1x9lA12 ASN 53 HA 0.00 0.10 0.26 -0.75 4.76 4.37 1x9lA12 ASN 53 HB2 -0.00 0.10 0.09 -0.04 2.88 3.02 1x9lA12 ASN 53 HB3 -0.00 -0.08 0.25 -0.04 2.79 2.92 1x9lA12 ASN 53 HD21 0.00 0.06 0.07 -0.04 7.03 7.12 1x9lA12 ASN 53 HD22 0.00 0.43 0.23 -0.04 7.74 8.36 1x9lA12 LYS 54 H 0.00 0.64 -0.04 -0.55 8.42 8.48 1x9lA12 LYS 54 HA 0.00 0.03 0.52 -0.75 4.32 4.12 1x9lA12 LYS 54 HB2 0.00 -0.01 -0.09 -0.04 1.87 1.73 1x9lA12 LYS 54 HB3 0.00 0.06 0.08 -0.04 1.79 1.89 1x9lA12 LYS 54 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 1x9lA12 LYS 54 HG3 0.00 0.02 -0.12 -0.04 1.46 1.32 1x9lA12 LYS 54 HD2 0.00 -0.12 0.08 -0.04 1.69 1.61 1x9lA12 LYS 54 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1x9lA12 LYS 54 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1x9lA12 LYS 54 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1x9lA12 SER 55 H 0.00 0.15 0.29 -0.55 8.46 8.36 1x9lA12 SER 55 HA 0.00 0.02 0.38 -0.75 4.49 4.14 1x9lA12 SER 55 HB2 0.00 -0.04 -0.13 -0.04 3.95 3.74 1x9lA12 SER 55 HB3 0.00 -0.04 0.09 -0.04 3.93 3.94 1x9lA12 ASP 56 H 0.00 0.42 0.15 -0.55 8.40 8.42 1x9lA12 ASP 56 HA -0.00 -0.06 0.55 -0.75 4.63 4.36 1x9lA12 ASP 56 HB2 -0.00 0.19 -0.18 -0.04 2.71 2.68 1x9lA12 ASP 56 HB3 -0.00 0.02 0.05 -0.04 2.70 2.73 1x9lA12 GLN 57 H -0.00 0.17 0.21 -0.55 8.47 8.31 1x9lA12 GLN 57 HA -0.00 0.20 0.80 -0.75 4.36 4.60 1x9lA12 GLN 57 HB2 0.00 -0.09 -0.12 -0.04 2.15 1.91 1x9lA12 GLN 57 HB3 0.00 0.05 -0.12 -0.04 2.02 1.91 1x9lA12 GLN 57 HG2 0.00 0.20 -0.63 -0.04 2.40 1.93 1x9lA12 GLN 57 HG3 0.00 -0.05 -0.16 -0.04 2.39 2.14 1x9lA12 GLN 57 HE21 -0.00 0.58 0.29 -0.04 6.97 7.80 1x9lA12 GLN 57 HE22 0.00 -0.09 0.11 -0.04 7.69 7.67 1x9lA12 PRO 58 HA -0.02 0.14 0.16 -0.51 4.44 4.21 1x9lA12 PRO 58 HB2 -0.02 0.04 0.11 -0.04 2.28 2.37 1x9lA12 PRO 58 HB3 -0.02 -0.13 0.15 -0.04 2.02 1.98 1x9lA12 PRO 58 HG2 -0.00 0.05 0.17 -0.04 2.03 2.21 1x9lA12 PRO 58 HG3 -0.01 0.05 0.12 -0.04 2.03 2.15 1x9lA12 PRO 58 HD2 -0.00 0.14 0.18 -0.04 3.68 3.96 1x9lA12 PRO 58 HD3 -0.01 0.11 0.23 -0.04 3.65 3.94 1x9lA12 ILE 59 H -0.01 0.33 0.23 -0.55 8.25 8.26 1x9lA12 ILE 59 HA 0.02 0.06 0.89 -0.75 4.18 4.40 1x9lA12 ILE 59 HB 0.01 0.02 0.12 -0.04 1.89 2.00 1x9lA12 ILE 59 HG12 0.02 -0.03 -0.08 -0.04 1.49 1.35 1x9lA12 ILE 59 HG13 0.02 0.04 -0.09 -0.04 1.21 1.13 1x9lA12 ILE 59 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 1x9lA12 ILE 59 HD13 0.01 -0.00 -0.49 -0.04 0.88 0.36 1x9lA12 LYS 60 H 0.06 0.12 0.13 -0.55 8.42 8.18 1x9lA12 LYS 60 HA 0.01 0.07 0.69 -0.75 4.32 4.33 1x9lA12 LYS 60 HB2 0.25 0.15 0.14 -0.04 1.87 2.37 1x9lA12 LYS 60 HB3 -0.03 -0.05 0.15 -0.04 1.79 1.82 1x9lA12 LYS 60 HG2 0.18 -0.09 -0.04 -0.04 1.46 1.48 1x9lA12 LYS 60 HG3 0.51 -0.01 -0.10 -0.04 1.46 1.81 1x9lA12 LYS 60 HD2 0.26 0.04 -0.02 -0.04 1.69 1.93 1x9lA12 LYS 60 HD3 0.08 0.04 0.03 -0.04 1.68 1.79 1x9lA12 LYS 60 HE2 0.09 -0.02 0.08 -0.04 2.99 3.09 1x9lA12 LYS 60 HE3 0.14 -0.11 -0.01 -0.04 2.99 2.97 1x9lA12 LEU 61 H 0.19 0.41 0.25 -0.55 8.37 8.68 1x9lA12 LEU 61 HA 0.11 0.06 0.80 -0.75 4.35 4.57 1x9lA12 LEU 61 HB2 0.06 0.11 -0.09 -0.04 1.64 1.69 1x9lA12 LEU 61 HB3 0.08 -0.01 0.11 -0.04 1.64 1.78 1x9lA12 LEU 61 HG 0.05 0.02 -0.04 -0.04 1.64 1.63 1x9lA12 LEU 61 HD13 0.08 -0.04 -0.21 -0.04 0.93 0.72 1x9lA12 LEU 61 HD23 0.05 0.00 0.05 -0.04 0.89 0.95 1x9lA12 VAL 62 H 0.08 0.11 0.03 -0.55 8.24 7.90 1x9lA12 VAL 62 HA 0.08 0.16 0.59 -0.75 4.13 4.21 1x9lA12 VAL 62 HB -0.13 0.04 -0.06 -0.04 2.12 1.94 1x9lA12 VAL 62 HG13 -0.11 0.02 0.09 -0.04 0.97 0.92 1x9lA12 VAL 62 HG23 -0.30 0.05 0.13 -0.04 0.95 0.79 1x9lA12 GLY 63 H 0.04 0.23 -0.00 -0.55 8.43 8.15 1x9lA12 GLY 63 HA2 -0.01 0.16 0.16 -0.51 4.01 3.81 1x9lA12 GLY 63 HA3 -0.00 0.01 0.51 -0.51 4.01 4.01 1x9lA12 ALA 64 H -0.00 0.23 -0.03 -0.55 8.40 8.06 1x9lA12 ALA 64 HA 0.01 0.10 0.34 -0.75 4.34 4.03 1x9lA12 ALA 64 HB3 0.01 0.01 -0.06 -0.04 1.41 1.34 1x9lA12 ALA 65 H -0.00 0.68 0.24 -0.55 8.40 8.77 1x9lA12 ALA 65 HA -0.01 0.15 0.71 -0.75 4.34 4.44 1x9lA12 ALA 65 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1x9lA12 THR 66 H -0.01 0.35 0.23 -0.55 8.28 8.30 1x9lA12 THR 66 HA -0.01 0.13 0.54 -0.75 4.39 4.30 1x9lA12 THR 66 HB -0.01 0.08 -0.08 -0.04 4.32 4.27 1x9lA12 THR 66 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 1x9lA12 PRO 67 HA -0.01 0.15 0.57 -0.51 4.44 4.65 1x9lA12 PRO 67 HB2 -0.00 0.03 0.22 -0.04 2.28 2.49 1x9lA12 PRO 67 HB3 -0.00 0.01 0.13 -0.04 2.02 2.11 1x9lA12 PRO 67 HG2 -0.01 0.00 0.08 -0.04 2.03 2.06 1x9lA12 PRO 67 HG3 -0.00 0.00 0.10 -0.04 2.03 2.09 1x9lA12 PRO 67 HD2 -0.01 0.38 0.20 -0.04 3.68 4.22 1x9lA12 PRO 67 HD3 -0.00 0.08 0.09 -0.04 3.65 3.77 1x9lA12 LEU 68 H -0.01 0.41 -0.84 -0.55 8.37 7.38 1x9lA12 LEU 68 HA -0.01 0.15 0.71 -0.75 4.35 4.45 1x9lA12 LEU 68 HB2 -0.01 0.01 -0.27 -0.04 1.64 1.33 1x9lA12 LEU 68 HB3 -0.01 -0.10 -0.04 -0.04 1.64 1.44 1x9lA12 LEU 68 HG -0.01 0.04 -0.09 -0.04 1.64 1.54 1x9lA12 LEU 68 HD13 -0.03 -0.03 -0.16 -0.04 0.93 0.67 1x9lA12 LEU 68 HD23 -0.01 -0.03 -0.33 -0.04 0.89 0.48 1x9lA12 ALA 69 H -0.01 -0.01 -0.01 -0.55 8.40 7.83 1x9lA12 ALA 69 HA -0.00 0.15 -0.02 -0.75 4.34 3.72 1x9lA12 ALA 69 HB3 -0.00 -0.03 -0.13 -0.04 1.41 1.21 1x9lA12 THR 70 H -0.00 0.42 0.49 -0.55 8.28 8.64 1x9lA12 THR 70 HA -0.00 0.12 0.87 -0.75 4.39 4.63 1x9lA12 THR 70 HB -0.00 -0.09 0.15 -0.04 4.32 4.34 1x9lA12 THR 70 HG23 -0.00 -0.02 0.06 -0.04 1.22 1.22 1x9lA12 SER 71 H -0.00 0.60 0.08 -0.55 8.46 8.59 1x9lA12 SER 71 HA -0.01 0.18 0.68 -0.75 4.49 4.60 1x9lA12 SER 71 HB2 -0.00 0.02 -0.12 -0.04 3.95 3.81 1x9lA12 SER 71 HB3 0.00 -0.10 -0.05 -0.04 3.93 3.74 1x9lA12 PRO 72 HA 0.00 0.05 0.63 -0.51 4.44 4.61 1x9lA12 PRO 72 HB2 -0.00 -0.06 -0.00 -0.04 2.28 2.18 1x9lA12 PRO 72 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1x9lA12 PRO 72 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.03 1x9lA12 PRO 72 HG3 -0.01 0.05 0.00 -0.04 2.03 2.03 1x9lA12 PRO 72 HD2 -0.01 0.21 -0.10 -0.04 3.68 3.74 1x9lA12 PRO 72 HD3 -0.00 0.10 -0.49 -0.04 3.65 3.22 1x9lA12 MET 73 H 0.00 0.72 0.40 -0.55 8.47 9.05 1x9lA12 MET 73 HA -0.01 0.15 0.84 -0.75 4.52 4.76 1x9lA12 MET 73 HB2 -0.00 0.02 0.21 -0.04 2.15 2.34 1x9lA12 MET 73 HB3 -0.01 -0.02 0.01 -0.04 2.03 1.96 1x9lA12 MET 73 HG2 -0.01 -0.00 -0.55 -0.04 2.63 2.03 1x9lA12 MET 73 HG3 -0.00 -0.02 -0.05 -0.04 2.56 2.44 1x9lA12 MET 73 HE3 -0.02 0.03 0.02 -0.04 2.10 2.09 1x9lA12 LEU 74 H 0.01 0.29 0.17 -0.55 8.37 8.30 1x9lA12 LEU 74 HA 0.01 0.03 0.73 -0.75 4.35 4.37 1x9lA12 LEU 74 HB2 0.07 0.23 0.05 -0.04 1.64 1.95 1x9lA12 LEU 74 HB3 0.10 -0.09 -0.00 -0.04 1.64 1.61 1x9lA12 LEU 74 HG 0.03 -0.06 -0.15 -0.04 1.64 1.42 1x9lA12 LEU 74 HD13 0.05 0.01 0.07 -0.04 0.93 1.02 1x9lA12 LEU 74 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 1x9lA12 MET 75 H -0.08 0.65 0.44 -0.55 8.47 8.93 1x9lA12 MET 75 HA -0.07 0.34 0.85 -0.75 4.52 4.89 1x9lA12 MET 75 HB2 -0.20 0.03 -0.23 -0.04 2.15 1.71 1x9lA12 MET 75 HB3 -0.64 -0.06 -0.07 -0.04 2.03 1.23 1x9lA12 MET 75 HG2 -0.10 -0.07 0.11 -0.04 2.63 2.52 1x9lA12 MET 75 HG3 -0.10 0.00 -0.29 -0.04 2.56 2.14 1x9lA12 MET 75 HE3 -0.11 -0.03 -0.38 -0.04 2.10 1.53 1x9lA12 THR 76 H -0.06 0.37 0.06 -0.55 8.28 8.10 1x9lA12 THR 76 HA -0.01 -0.03 0.92 -0.75 4.39 4.51 1x9lA12 THR 76 HB -0.01 0.09 -0.34 -0.04 4.32 4.03 1x9lA12 THR 76 HG23 -0.01 0.05 -0.00 -0.04 1.22 1.22 1x9lA12 THR 77 H 0.03 0.11 0.08 -0.55 8.28 7.95 1x9lA12 THR 77 HA -0.04 -0.03 0.46 -0.75 4.39 4.02 1x9lA12 THR 77 HB 0.01 0.00 -0.25 -0.04 4.32 4.04 1x9lA12 THR 77 HG23 0.08 -0.00 -0.12 -0.04 1.22 1.14 1x9lA12 THR 78 H -0.04 0.69 0.07 -0.55 8.28 8.45 1x9lA12 THR 78 HA 0.06 0.17 0.81 -0.75 4.39 4.68 1x9lA12 THR 78 HB 0.01 -0.13 0.02 -0.04 4.32 4.18 1x9lA12 THR 78 HG23 0.03 -0.00 -0.15 -0.04 1.22 1.06 1x9lA12 HIS 79 H 0.20 0.22 0.04 -0.55 8.41 8.33 1x9lA12 HIS 79 HA -0.01 0.07 0.24 -0.75 4.63 4.17 1x9lA12 HIS 79 HB2 -0.01 -0.02 0.10 -0.04 3.26 3.29 1x9lA12 HIS 79 HB3 -0.01 0.07 -0.00 -0.04 3.20 3.22 1x9lA12 HIS 79 HD2 0.00 0.00 0.05 -0.04 6.97 6.98 1x9lA12 HIS 79 HE1 -0.00 0.03 0.02 -0.04 7.75 7.75 1x9lA12 SER 80 H 0.09 0.03 -0.24 -0.55 8.46 7.80 1x9lA12 SER 80 HA 0.03 0.16 0.49 -0.75 4.49 4.40 1x9lA12 SER 80 HB2 0.01 0.04 0.13 -0.04 3.95 4.10 1x9lA12 SER 80 HB3 0.02 0.01 0.06 -0.04 3.93 3.98 1x9lA12 GLY 81 H 0.00 0.44 -0.89 -0.55 8.43 7.43 1x9lA12 GLY 81 HA2 -0.02 0.10 0.66 -0.51 4.01 4.24 1x9lA12 GLY 81 HA3 -0.01 -0.15 0.26 -0.51 4.01 3.61 1x9lA12 GLY 82 H -0.05 -0.02 0.11 -0.55 8.43 7.93 1x9lA12 GLY 82 HA2 -0.14 0.30 0.50 -0.51 4.01 4.16 1x9lA12 GLY 82 HA3 -0.11 -0.14 0.40 -0.51 4.01 3.65 1x9lA12 MET 83 H -0.06 0.02 0.09 -0.55 8.47 7.97 1x9lA12 MET 83 HA -0.09 0.25 0.47 -0.75 4.52 4.39 1x9lA12 MET 83 HB2 -0.05 -0.04 -0.07 -0.04 2.15 1.95 1x9lA12 MET 83 HB3 -0.06 -0.01 -0.04 -0.04 2.03 1.88 1x9lA12 MET 83 HG2 -0.08 0.21 -0.05 -0.04 2.63 2.67 1x9lA12 MET 83 HG3 -0.03 0.00 -0.03 -0.04 2.56 2.46 1x9lA12 MET 83 HE3 -0.03 0.01 0.02 -0.04 2.10 2.06 1x9lA12 ALA 84 H -0.14 0.26 -0.12 -0.55 8.40 7.86 1x9lA12 ALA 84 HA -0.21 -0.06 0.38 -0.75 4.34 3.69 1x9lA12 ALA 84 HB3 -0.73 0.03 -0.03 -0.04 1.41 0.64 1x9lA12 GLY 85 H -0.06 0.48 -0.25 -0.55 8.43 8.06 1x9lA12 GLY 85 HA2 -0.03 0.17 0.77 -0.51 4.01 4.41 1x9lA12 GLY 85 HA3 -0.03 0.01 0.20 -0.51 4.01 3.67 1x9lA12 MET 86 H -0.01 0.09 0.03 -0.55 8.47 8.04 1x9lA12 MET 86 HA -0.02 -0.10 0.32 -0.75 4.52 3.97 1x9lA12 MET 86 HB2 0.05 -0.07 -0.03 -0.04 2.15 2.05 1x9lA12 MET 86 HB3 0.03 0.02 0.12 -0.04 2.03 2.15 1x9lA12 MET 86 HG2 0.03 0.01 0.01 -0.04 2.63 2.64 1x9lA12 MET 86 HG3 0.02 0.01 -0.25 -0.04 2.56 2.31 1x9lA12 MET 86 HE3 0.05 0.00 0.01 -0.04 2.10 2.13 1x9lA12 LYS 87 H -0.02 0.29 0.47 -0.55 8.42 8.60 1x9lA12 LYS 87 HA -0.00 0.05 0.33 -0.75 4.32 3.94 1x9lA12 LYS 87 HB2 0.00 -0.02 0.13 -0.04 1.87 1.94 1x9lA12 LYS 87 HB3 0.00 0.08 -0.02 -0.04 1.79 1.81 1x9lA12 LYS 87 HG2 0.00 0.02 0.00 -0.04 1.46 1.45 1x9lA12 LYS 87 HG3 0.01 0.09 -0.18 -0.04 1.46 1.34 1x9lA12 LYS 87 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.56 1x9lA12 LYS 87 HD3 -0.00 -0.01 -0.20 -0.04 1.68 1.43 1x9lA12 LYS 87 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1x9lA12 LYS 87 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1x9lA12 MET 88 H -0.00 0.12 0.15 -0.55 8.47 8.19 1x9lA12 MET 88 HA -0.02 0.20 0.66 -0.75 4.52 4.60 1x9lA12 MET 88 HB2 -0.01 -0.02 0.15 -0.04 2.15 2.23 1x9lA12 MET 88 HB3 -0.01 0.06 0.06 -0.04 2.03 2.09 1x9lA12 MET 88 HG2 -0.02 0.03 -0.07 -0.04 2.63 2.53 1x9lA12 MET 88 HG3 -0.01 -0.08 0.01 -0.04 2.56 2.44 1x9lA12 MET 88 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 1x9lA12 VAL 89 H 0.01 0.66 0.35 -0.55 8.24 8.71 1x9lA12 VAL 89 HA 0.03 0.16 0.82 -0.75 4.13 4.39 1x9lA12 VAL 89 HB 0.16 -0.06 0.10 -0.04 2.12 2.28 1x9lA12 VAL 89 HG13 0.04 0.01 -0.22 -0.04 0.97 0.76 1x9lA12 VAL 89 HG23 0.08 0.00 -0.13 -0.04 0.95 0.86 1x9lA12 PRO 90 HA -0.21 0.07 0.55 -0.51 4.44 4.33 1x9lA12 PRO 90 HB2 -1.26 0.00 -0.02 -0.04 2.28 0.96 1x9lA12 PRO 90 HB3 -0.41 0.03 0.13 -0.04 2.02 1.73 1x9lA12 PRO 90 HG2 0.37 0.01 0.10 -0.04 2.03 2.47 1x9lA12 PRO 90 HG3 0.02 0.05 0.08 -0.04 2.03 2.15 1x9lA12 PRO 90 HD2 0.08 0.13 0.25 -0.04 3.68 4.09 1x9lA12 PRO 90 HD3 -0.03 0.13 0.16 -0.04 3.65 3.87 1x9lA12 TRP 91 H 0.53 0.26 -0.12 -0.55 7.97 8.10 1x9lA12 TRP 91 HA -0.02 0.05 0.36 -0.75 4.62 4.26 1x9lA12 TRP 91 HB2 -0.01 0.18 0.32 -0.04 3.23 3.68 1x9lA12 TRP 91 HB3 -0.01 0.20 -0.07 -0.04 3.23 3.31 1x9lA12 TRP 91 HD1 -0.00 0.02 -0.25 -0.04 7.22 6.94 1x9lA12 TRP 91 HE1 -0.00 -0.07 -0.13 -0.04 10.20 9.96 1x9lA12 TRP 91 HE3 -0.01 -0.02 -0.21 -0.04 7.59 7.31 1x9lA12 TRP 91 HZ2 -0.00 0.01 -0.08 -0.04 7.44 7.32 1x9lA12 TRP 91 HZ3 -0.01 0.03 -0.05 -0.04 7.13 7.05 1x9lA12 TRP 91 HH2 -0.01 0.03 -0.05 -0.04 7.19 7.12 1x9lA12 LEU 92 H 0.23 0.40 0.21 -0.55 8.37 8.67 1x9lA12 LEU 92 HA -0.27 0.15 0.58 -0.75 4.35 4.05 1x9lA12 LEU 92 HB2 -0.11 0.03 0.01 -0.04 1.64 1.53 1x9lA12 LEU 92 HB3 -0.05 -0.02 0.08 -0.04 1.64 1.61 1x9lA12 LEU 92 HG -0.00 -0.04 -0.01 -0.04 1.64 1.55 1x9lA12 LEU 92 HD13 0.06 0.01 -0.13 -0.04 0.93 0.84 1x9lA12 LEU 92 HD23 0.03 0.03 0.04 -0.04 0.89 0.96 1x9lA12 THR 93 H -0.54 0.29 0.12 -0.55 8.28 7.61 1x9lA12 THR 93 HA -0.37 0.05 0.77 -0.75 4.39 4.08 1x9lA12 THR 93 HB -0.60 0.04 0.06 -0.04 4.32 3.78 1x9lA12 THR 93 HG23 -0.19 0.01 -0.17 -0.04 1.22 0.83 1x9lA12 ILE 94 H -0.12 0.21 -0.04 -0.55 8.25 7.75 1x9lA12 ILE 94 HA -0.09 0.25 0.75 -0.75 4.18 4.34 1x9lA12 ILE 94 HB -0.04 0.02 0.03 -0.04 1.89 1.86 1x9lA12 ILE 94 HG12 -0.02 -0.05 0.01 -0.04 1.49 1.39 1x9lA12 ILE 94 HG13 -0.04 -0.01 0.01 -0.04 1.21 1.14 1x9lA12 ILE 94 HG23 -0.06 -0.02 -0.27 -0.04 0.93 0.54 1x9lA12 ILE 94 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.77 1x9lA12 PRO 95 HA -0.04 0.07 0.42 -0.51 4.44 4.38 1x9lA12 PRO 95 HB2 -0.02 0.10 0.02 -0.04 2.28 2.33 1x9lA12 PRO 95 HB3 -0.04 0.03 0.03 -0.04 2.02 2.00 1x9lA12 PRO 95 HG2 -0.02 0.09 -0.18 -0.04 2.03 1.87 1x9lA12 PRO 95 HG3 -0.03 0.09 -0.02 -0.04 2.03 2.03 1x9lA12 PRO 95 HD2 -0.04 0.02 0.14 -0.04 3.68 3.75 1x9lA12 PRO 95 HD3 -0.06 0.24 0.09 -0.04 3.65 3.88 1x9lA12 ALA 96 H -0.02 0.14 0.03 -0.55 8.40 8.00 1x9lA12 ALA 96 HA -0.01 -0.08 0.20 -0.75 4.34 3.69 1x9lA12 ALA 96 HB3 -0.01 0.06 -0.09 -0.04 1.41 1.33 1x9lA12 ARG 97 H -0.01 0.04 0.28 -0.55 8.46 8.22 1x9lA12 ARG 97 HA -0.00 0.12 0.36 -0.75 4.34 4.07 1x9lA12 ARG 97 HB2 -0.00 -0.01 0.14 -0.04 1.90 1.99 1x9lA12 ARG 97 HB3 -0.00 -0.06 0.00 -0.04 1.80 1.70 1x9lA12 ARG 97 HG2 -0.01 -0.04 -0.32 -0.04 1.67 1.26 1x9lA12 ARG 97 HG3 -0.01 0.20 0.05 -0.04 1.67 1.87 1x9lA12 ARG 97 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.18 1x9lA12 ARG 97 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1x9lA12 GLY 98 H -0.01 0.41 -0.32 -0.55 8.43 7.97 1x9lA12 GLY 98 HA2 -0.01 0.09 0.53 -0.51 4.01 4.11 1x9lA12 GLY 98 HA3 -0.02 0.00 0.26 -0.51 4.01 3.75 1x9lA12 THR 99 H -0.00 0.21 0.05 -0.55 8.28 7.99 1x9lA12 THR 99 HA 0.00 0.25 0.78 -0.75 4.39 4.67 1x9lA12 THR 99 HB 0.00 -0.00 0.18 -0.04 4.32 4.46 1x9lA12 THR 99 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 1x9lA12 LEU 100 H 0.00 0.33 -0.03 -0.55 8.37 8.12 1x9lA12 LEU 100 HA 0.01 0.13 0.44 -0.75 4.35 4.17 1x9lA12 LEU 100 HB2 -0.01 0.02 0.07 -0.04 1.64 1.68 1x9lA12 LEU 100 HB3 0.01 -0.02 0.14 -0.04 1.64 1.72 1x9lA12 LEU 100 HG 0.03 0.05 -0.22 -0.04 1.64 1.46 1x9lA12 LEU 100 HD13 -0.00 -0.00 0.07 -0.04 0.93 0.95 1x9lA12 LEU 100 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1x9lA12 THR 101 H 0.02 0.19 0.11 -0.55 8.28 8.05 1x9lA12 THR 101 HA 0.03 0.10 0.78 -0.75 4.39 4.55 1x9lA12 THR 101 HB 0.01 -0.02 0.21 -0.04 4.32 4.48 1x9lA12 THR 101 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1x9lA12 LEU 102 H 0.06 0.41 0.26 -0.55 8.37 8.55 1x9lA12 LEU 102 HA 0.10 0.26 0.26 -0.75 4.35 4.23 1x9lA12 LEU 102 HB2 0.10 -0.14 0.10 -0.04 1.64 1.67 1x9lA12 LEU 102 HB3 0.16 0.03 0.03 -0.04 1.64 1.82 1x9lA12 LEU 102 HG 0.09 -0.00 -0.30 -0.04 1.64 1.39 1x9lA12 LEU 102 HD13 0.05 -0.04 -0.33 -0.04 0.93 0.57 1x9lA12 LEU 102 HD23 0.08 -0.03 -0.15 -0.04 0.89 0.74 1x9lA12 GLN 103 H 0.09 0.84 0.36 -0.55 8.47 9.22 1x9lA12 GLN 103 HA -0.15 0.07 0.73 -0.75 4.36 4.26 1x9lA12 GLN 103 HB2 -0.22 -0.06 0.04 -0.04 2.15 1.86 1x9lA12 GLN 103 HB3 -0.07 0.14 -0.27 -0.04 2.02 1.77 1x9lA12 GLN 103 HG2 -0.01 0.20 0.12 -0.04 2.40 2.67 1x9lA12 GLN 103 HG3 -0.09 -0.26 -0.30 -0.04 2.39 1.70 1x9lA12 GLN 103 HE21 0.01 0.67 0.19 -0.04 6.97 7.80 1x9lA12 GLN 103 HE22 -0.00 -0.10 0.04 -0.04 7.69 7.58 1x9lA12 ARG 104 H -0.54 0.21 0.07 -0.55 8.46 7.64 1x9lA12 ARG 104 HA -0.75 0.06 -0.05 -0.75 4.34 2.84 1x9lA12 ARG 104 HB2 -0.24 0.00 0.04 -0.04 1.90 1.67 1x9lA12 ARG 104 HB3 -0.20 0.04 -0.03 -0.04 1.80 1.57 1x9lA12 ARG 104 HG2 -0.11 0.01 0.02 -0.04 1.67 1.54 1x9lA12 ARG 104 HG3 0.11 -0.03 -0.07 -0.04 1.67 1.64 1x9lA12 ARG 104 HD2 0.03 0.02 -0.08 -0.04 3.22 3.15 1x9lA12 ARG 104 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.10 1x9lA12 ASP 105 H -0.19 0.06 -0.69 -0.55 8.40 7.04 1x9lA12 ASP 105 HA 0.08 0.10 0.42 -0.75 4.63 4.48 1x9lA12 ASP 105 HB2 -0.05 -0.04 -0.19 -0.04 2.71 2.39 1x9lA12 ASP 105 HB3 -0.02 0.01 0.13 -0.04 2.70 2.78 1x9lA12 GLY 106 H 0.06 0.63 -0.08 -0.55 8.43 8.49 1x9lA12 GLY 106 HA2 0.07 0.18 0.35 -0.51 4.01 4.10 1x9lA12 GLY 106 HA3 0.04 0.05 0.42 -0.51 4.01 4.01 1x9lA12 ASP 107 H 0.20 0.09 -0.07 -0.55 8.40 8.08 1x9lA12 ASP 107 HA 0.06 0.05 0.35 -0.75 4.63 4.34 1x9lA12 ASP 107 HB2 0.03 -0.19 0.02 -0.04 2.71 2.53 1x9lA12 ASP 107 HB3 0.06 0.23 0.27 -0.04 2.70 3.22 1x9lA12 HIS 108 H -0.01 0.76 0.31 -0.55 8.41 8.93 1x9lA12 HIS 108 HA 0.07 0.03 0.31 -0.75 4.63 4.28 1x9lA12 HIS 108 HB2 0.11 0.03 -0.09 -0.04 3.26 3.29 1x9lA12 HIS 108 HB3 0.12 0.13 -0.03 -0.04 3.20 3.37 1x9lA12 HIS 108 HD2 0.08 0.00 -0.37 -0.04 6.97 6.64 1x9lA12 HIS 108 HE1 0.03 -0.02 -0.33 -0.04 7.75 7.39 1x9lA12 VAL 109 H 0.17 0.29 0.13 -0.55 8.24 8.27 1x9lA12 VAL 109 HA 0.03 0.18 0.87 -0.75 4.13 4.45 1x9lA12 VAL 109 HB 0.04 -0.09 0.13 -0.04 2.12 2.16 1x9lA12 VAL 109 HG13 0.02 0.02 -0.29 -0.04 0.97 0.68 1x9lA12 VAL 109 HG23 0.05 0.01 -0.11 -0.04 0.95 0.86 1x9lA12 MET 110 H 0.01 0.83 0.25 -0.55 8.47 9.01 1x9lA12 MET 110 HA 0.12 0.11 0.87 -0.75 4.52 4.86 1x9lA12 MET 110 HB2 0.01 0.06 0.26 -0.04 2.15 2.44 1x9lA12 MET 110 HB3 0.06 -0.00 0.10 -0.04 2.03 2.14 1x9lA12 MET 110 HG2 0.20 -0.00 -0.12 -0.04 2.63 2.67 1x9lA12 MET 110 HG3 -0.14 -0.01 -0.11 -0.04 2.56 2.26 1x9lA12 MET 110 HE3 0.09 0.00 -0.07 -0.04 2.10 2.08 1x9lA12 LEU 111 H 0.03 0.27 0.07 -0.55 8.37 8.20 1x9lA12 LEU 111 HA 0.01 0.07 0.44 -0.75 4.35 4.12 1x9lA12 LEU 111 HB2 -0.01 -0.07 -0.16 -0.04 1.64 1.36 1x9lA12 LEU 111 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.56 1x9lA12 LEU 111 HG 0.00 -0.03 -0.19 -0.04 1.64 1.38 1x9lA12 LEU 111 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.67 1x9lA12 LEU 111 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.75 1x9lA12 MET 112 H 0.01 0.61 -0.08 -0.55 8.47 8.46 1x9lA12 MET 112 HA 0.01 -0.04 0.39 -0.75 4.52 4.12 1x9lA12 MET 112 HB2 0.01 0.20 0.12 -0.04 2.15 2.44 1x9lA12 MET 112 HB3 0.01 -0.04 0.06 -0.04 2.03 2.03 1x9lA12 MET 112 HG2 0.03 -0.11 0.00 -0.04 2.63 2.51 1x9lA12 MET 112 HG3 0.03 -0.01 -0.14 -0.04 2.56 2.40 1x9lA12 MET 112 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 1x9lA12 GLY 113 H 0.01 0.48 0.24 -0.55 8.43 8.62 1x9lA12 GLY 113 HA2 0.00 0.05 0.35 -0.51 4.01 3.91 1x9lA12 GLY 113 HA3 0.00 -0.03 0.65 -0.51 4.01 4.12 1x9lA12 LEU 114 H 0.00 0.43 0.16 -0.55 8.37 8.42 1x9lA12 LEU 114 HA -0.00 0.17 0.44 -0.75 4.35 4.20 1x9lA12 LEU 114 HB2 0.00 -0.18 0.13 -0.04 1.64 1.54 1x9lA12 LEU 114 HB3 -0.00 0.07 -0.11 -0.04 1.64 1.56 1x9lA12 LEU 114 HG -0.00 -0.11 -0.03 -0.04 1.64 1.46 1x9lA12 LEU 114 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.87 1x9lA12 LEU 114 HD23 0.00 -0.02 -0.44 -0.04 0.89 0.39 1x9lA12 LYS 115 H -0.00 0.66 0.28 -0.55 8.42 8.81 1x9lA12 LYS 115 HA -0.00 -0.03 0.33 -0.75 4.32 3.86 1x9lA12 LYS 115 HB2 -0.00 -0.06 -0.01 -0.04 1.87 1.76 1x9lA12 LYS 115 HB3 -0.00 -0.02 0.08 -0.04 1.79 1.80 1x9lA12 LYS 115 HG2 -0.00 0.10 0.13 -0.04 1.46 1.64 1x9lA12 LYS 115 HG3 -0.00 -0.07 -0.06 -0.04 1.46 1.29 1x9lA12 LYS 115 HD2 -0.00 -0.12 -0.05 -0.04 1.69 1.48 1x9lA12 LYS 115 HD3 -0.00 0.16 -0.30 -0.04 1.68 1.49 1x9lA12 LYS 115 HE2 -0.01 -0.04 -0.53 -0.04 2.99 2.37 1x9lA12 LYS 115 HE3 -0.00 -0.11 -0.10 -0.04 2.99 2.73 1x9lA12 ARG 116 H -0.00 0.22 -0.05 -0.55 8.46 8.07 1x9lA12 ARG 116 HA -0.00 0.15 0.50 -0.75 4.34 4.24 1x9lA12 ARG 116 HB2 -0.00 -0.04 0.08 -0.04 1.90 1.90 1x9lA12 ARG 116 HB3 -0.00 0.16 0.04 -0.04 1.80 1.95 1x9lA12 ARG 116 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.62 1x9lA12 ARG 116 HG3 -0.00 0.01 0.13 -0.04 1.67 1.77 1x9lA12 ARG 116 HD2 -0.00 -0.04 0.00 -0.04 3.22 3.13 1x9lA12 ARG 116 HD3 -0.00 0.17 -0.24 -0.04 3.22 3.11 1x9lA12 PRO 117 HA -0.00 0.05 0.56 -0.51 4.44 4.53 1x9lA12 PRO 117 HB2 -0.00 0.07 0.08 -0.04 2.28 2.39 1x9lA12 PRO 117 HB3 -0.00 0.01 0.11 -0.04 2.02 2.09 1x9lA12 PRO 117 HG2 -0.00 0.03 -0.05 -0.04 2.03 1.97 1x9lA12 PRO 117 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 1x9lA12 PRO 117 HD2 -0.00 0.09 0.19 -0.04 3.68 3.91 1x9lA12 PRO 117 HD3 -0.00 0.17 0.10 -0.04 3.65 3.87 1x9lA12 LEU 118 H -0.00 0.13 0.14 -0.55 8.37 8.09 1x9lA12 LEU 118 HA -0.01 0.18 0.70 -0.75 4.35 4.47 1x9lA12 LEU 118 HB2 -0.01 -0.08 -0.09 -0.04 1.64 1.42 1x9lA12 LEU 118 HB3 -0.01 -0.04 0.07 -0.04 1.64 1.63 1x9lA12 LEU 118 HG -0.01 -0.03 -0.26 -0.04 1.64 1.30 1x9lA12 LEU 118 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1x9lA12 LEU 118 HD23 -0.01 0.06 -0.14 -0.04 0.89 0.77 1x9lA12 LYS 119 H -0.01 0.18 0.15 -0.55 8.42 8.19 1x9lA12 LYS 119 HA -0.00 0.17 0.81 -0.75 4.32 4.54 1x9lA12 LYS 119 HB2 -0.00 0.03 -0.14 -0.04 1.87 1.72 1x9lA12 LYS 119 HB3 -0.00 -0.02 -0.03 -0.04 1.79 1.70 1x9lA12 LYS 119 HG2 -0.00 0.22 -0.04 -0.04 1.46 1.60 1x9lA12 LYS 119 HG3 -0.00 -0.03 0.07 -0.04 1.46 1.47 1x9lA12 LYS 119 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 1x9lA12 LYS 119 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.58 1x9lA12 LYS 119 HE2 0.00 0.06 -0.00 -0.04 2.99 3.00 1x9lA12 LYS 119 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1x9lA12 VAL 120 H 0.00 0.16 0.14 -0.55 8.24 7.99 1x9lA12 VAL 120 HA -0.00 0.11 0.67 -0.75 4.13 4.15 1x9lA12 VAL 120 HB 0.00 0.03 0.16 -0.04 2.12 2.27 1x9lA12 VAL 120 HG13 0.01 -0.01 0.03 -0.04 0.97 0.95 1x9lA12 VAL 120 HG23 0.00 -0.02 0.08 -0.04 0.95 0.97 1x9lA12 GLY 121 H -0.00 0.71 0.48 -0.55 8.43 9.07 1x9lA12 GLY 121 HA2 -0.00 -0.00 0.38 -0.51 4.01 3.88 1x9lA12 GLY 121 HA3 0.00 0.06 0.57 -0.51 4.01 4.13 1x9lA12 GLU 122 H -0.01 0.17 0.11 -0.55 8.60 8.33 1x9lA12 GLU 122 HA -0.00 0.18 0.63 -0.75 4.29 4.35 1x9lA12 GLU 122 HB2 -0.01 0.24 0.18 -0.04 2.09 2.47 1x9lA12 GLU 122 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.97 1x9lA12 GLU 122 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.33 1x9lA12 GLU 122 HG3 -0.00 0.06 0.04 -0.04 2.34 2.39 1x9lA12 THR 123 H -0.01 0.15 -0.01 -0.55 8.28 7.86 1x9lA12 THR 123 HA -0.01 0.20 0.60 -0.75 4.39 4.42 1x9lA12 THR 123 HB -0.00 -0.02 0.09 -0.04 4.32 4.35 1x9lA12 THR 123 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.07 1x9lA12 VAL 124 H -0.01 0.62 0.20 -0.55 8.24 8.50 1x9lA12 VAL 124 HA -0.01 0.09 0.70 -0.75 4.13 4.16 1x9lA12 VAL 124 HB -0.02 -0.01 0.04 -0.04 2.12 2.09 1x9lA12 VAL 124 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 1x9lA12 VAL 124 HG23 -0.01 -0.02 -0.06 -0.04 0.95 0.82 1x9lA12 ASN 125 H -0.01 0.13 0.22 -0.55 8.53 8.33 1x9lA12 ASN 125 HA -0.00 0.18 0.89 -0.75 4.76 5.07 1x9lA12 ASN 125 HB2 -0.00 -0.05 0.15 -0.04 2.88 2.94 1x9lA12 ASN 125 HB3 -0.00 0.04 0.04 -0.04 2.79 2.82 1x9lA12 ASN 125 HD21 -0.00 0.50 -0.00 -0.04 7.03 7.48 1x9lA12 ASN 125 HD22 -0.00 -0.07 -0.13 -0.04 7.74 7.51 1x9lA12 ILE 126 H -0.00 0.72 0.39 -0.55 8.25 8.81 1x9lA12 ILE 126 HA -0.00 0.27 0.76 -0.75 4.18 4.46 1x9lA12 ILE 126 HB -0.01 0.01 -0.21 -0.04 1.89 1.64 1x9lA12 ILE 126 HG12 0.00 -0.03 -0.28 -0.04 1.49 1.15 1x9lA12 ILE 126 HG13 -0.00 0.09 -0.20 -0.04 1.21 1.05 1x9lA12 ILE 126 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.70 1x9lA12 ILE 126 HD13 0.00 -0.03 -0.14 -0.04 0.88 0.67 1x9lA12 THR 127 H -0.00 0.82 0.23 -0.55 8.28 8.78 1x9lA12 THR 127 HA 0.00 0.27 0.96 -0.75 4.39 4.87 1x9lA12 THR 127 HB -0.00 -0.06 0.09 -0.04 4.32 4.30 1x9lA12 THR 127 HG23 0.00 0.02 -0.16 -0.04 1.22 1.04 1x9lA12 LEU 128 H 0.01 0.70 0.27 -0.55 8.37 8.79 1x9lA12 LEU 128 HA 0.01 0.03 0.58 -0.75 4.35 4.21 1x9lA12 LEU 128 HB2 0.02 -0.10 0.09 -0.04 1.64 1.62 1x9lA12 LEU 128 HB3 0.02 0.05 0.05 -0.04 1.64 1.72 1x9lA12 LEU 128 HG 0.01 0.13 0.06 -0.04 1.64 1.81 1x9lA12 LEU 128 HD13 0.02 -0.05 -0.24 -0.04 0.93 0.63 1x9lA12 LEU 128 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1x9lA12 LYS 129 H 0.01 0.07 -0.06 -0.55 8.42 7.88 1x9lA12 LYS 129 HA 0.01 0.17 0.45 -0.75 4.32 4.19 1x9lA12 LYS 129 HB2 -0.00 0.07 -0.24 -0.04 1.87 1.66 1x9lA12 LYS 129 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 1x9lA12 LYS 129 HG2 -0.00 0.04 -0.16 -0.04 1.46 1.29 1x9lA12 LYS 129 HG3 -0.01 -0.00 -0.06 -0.04 1.46 1.35 1x9lA12 LYS 129 HD2 -0.02 -0.01 -0.18 -0.04 1.69 1.45 1x9lA12 LYS 129 HD3 -0.01 0.01 -0.12 -0.04 1.68 1.52 1x9lA12 LYS 129 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 1x9lA12 LYS 129 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1x9lA12 ALA 130 H 0.02 0.74 0.08 -0.55 8.40 8.70 1x9lA12 ALA 130 HA 0.02 0.10 0.52 -0.75 4.34 4.22 1x9lA12 ALA 130 HB3 0.06 -0.01 0.10 -0.04 1.41 1.53 1x9lA12 THR 131 H 0.01 0.16 0.11 -0.55 8.28 8.01 1x9lA12 THR 131 HA -0.02 0.15 0.28 -0.75 4.39 4.05 1x9lA12 THR 131 HB -0.07 0.06 0.13 -0.04 4.32 4.40 1x9lA12 THR 131 HG23 0.09 -0.00 -0.02 -0.04 1.22 1.25 1x9lA12 ASP 132 H 0.05 0.02 -0.32 -0.55 8.40 7.60 1x9lA12 ASP 132 HA 0.03 0.12 0.38 -0.75 4.63 4.41 1x9lA12 ASP 132 HB2 0.05 -0.06 0.02 -0.04 2.71 2.68 1x9lA12 ASP 132 HB3 0.03 0.04 -0.01 -0.04 2.70 2.72 1x9lA12 GLY 133 H 0.01 0.50 -0.64 -0.55 8.43 7.76 1x9lA12 GLY 133 HA2 0.01 0.05 0.17 -0.51 4.01 3.72 1x9lA12 GLY 133 HA3 0.01 0.11 0.57 -0.51 4.01 4.19 1x9lA12 ARG 134 H 0.02 0.01 -0.28 -0.55 8.46 7.66 1x9lA12 ARG 134 HA 0.01 0.14 0.32 -0.75 4.34 4.06 1x9lA12 ARG 134 HB2 0.03 -0.14 0.15 -0.04 1.90 1.89 1x9lA12 ARG 134 HB3 0.02 0.06 -0.03 -0.04 1.80 1.81 1x9lA12 ARG 134 HG2 0.03 -0.06 -0.19 -0.04 1.67 1.41 1x9lA12 ARG 134 HG3 0.03 0.03 -0.04 -0.04 1.67 1.66 1x9lA12 ARG 134 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 1x9lA12 ARG 134 HD3 0.02 0.05 -0.11 -0.04 3.22 3.14 1x9lA12 THR 135 H 0.01 0.37 0.31 -0.55 8.28 8.42 1x9lA12 THR 135 HA 0.01 0.21 0.81 -0.75 4.39 4.67 1x9lA12 THR 135 HB 0.00 -0.00 0.14 -0.04 4.32 4.43 1x9lA12 THR 135 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.16 1x9lA12 LEU 136 H 0.01 0.61 0.24 -0.55 8.37 8.68 1x9lA12 LEU 136 HA 0.01 0.12 0.75 -0.75 4.35 4.47 1x9lA12 LEU 136 HB2 0.01 0.03 -0.39 -0.04 1.64 1.25 1x9lA12 LEU 136 HB3 0.01 -0.08 -0.10 -0.04 1.64 1.43 1x9lA12 LEU 136 HG 0.01 0.14 -0.14 -0.04 1.64 1.60 1x9lA12 LEU 136 HD13 0.01 -0.01 0.09 -0.04 0.93 0.98 1x9lA12 LEU 136 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.77 1x9lA12 ASN 137 H 0.00 0.23 0.22 -0.55 8.53 8.44 1x9lA12 ASN 137 HA 0.00 0.25 1.06 -0.75 4.76 5.32 1x9lA12 ASN 137 HB2 0.00 0.05 0.09 -0.04 2.88 2.99 1x9lA12 ASN 137 HB3 0.00 -0.02 0.09 -0.04 2.79 2.81 1x9lA12 ASN 137 HD21 0.00 0.02 -0.06 -0.04 7.03 6.95 1x9lA12 ASN 137 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 1x9lA12 VAL 138 H 0.00 0.80 0.45 -0.55 8.24 8.94 1x9lA12 VAL 138 HA 0.00 0.14 0.79 -0.75 4.13 4.31 1x9lA12 VAL 138 HB 0.00 -0.01 -0.07 -0.04 2.12 2.00 1x9lA12 VAL 138 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 1x9lA12 VAL 138 HG23 0.01 -0.00 -0.23 -0.04 0.95 0.68 1x9lA12 ALA 139 H 0.00 0.23 0.19 -0.55 8.40 8.28 1x9lA12 ALA 139 HA -0.00 0.15 0.75 -0.75 4.34 4.48 1x9lA12 ALA 139 HB3 -0.00 0.01 -0.00 -0.04 1.41 1.38 1x9lA12 ALA 140 H -0.01 0.74 0.12 -0.55 8.40 8.71 1x9lA12 ALA 140 HA -0.01 0.29 0.90 -0.75 4.34 4.76 1x9lA12 ALA 140 HB3 -0.02 -0.02 -0.21 -0.04 1.41 1.12 1x9lA12 THR 141 H -0.01 0.61 0.30 -0.55 8.28 8.63 1x9lA12 THR 141 HA -0.01 0.22 0.58 -0.75 4.39 4.43 1x9lA12 THR 141 HB -0.00 -0.05 0.16 -0.04 4.32 4.39 1x9lA12 THR 141 HG23 -0.00 0.03 -0.05 -0.04 1.22 1.16 1x9lA12 VAL 142 H -0.01 0.27 0.04 -0.55 8.24 7.99 1x9lA12 VAL 142 HA -0.04 0.21 0.73 -0.75 4.13 4.27 1x9lA12 VAL 142 HB -0.01 -0.06 0.26 -0.04 2.12 2.27 1x9lA12 VAL 142 HG13 -0.02 -0.00 -0.22 -0.04 0.97 0.69 1x9lA12 VAL 142 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.80 1x9lA12 LYS 143 H -0.03 0.79 0.33 -0.55 8.42 8.95 1x9lA12 LYS 143 HA 0.00 0.02 0.48 -0.75 4.32 4.07 1x9lA12 LYS 143 HB2 0.02 0.02 0.01 -0.04 1.87 1.87 1x9lA12 LYS 143 HB3 0.01 0.07 0.13 -0.04 1.79 1.95 1x9lA12 LYS 143 HG2 0.00 0.00 -0.28 -0.04 1.46 1.14 1x9lA12 LYS 143 HG3 0.02 -0.05 0.07 -0.04 1.46 1.46 1x9lA12 LYS 143 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1x9lA12 LYS 143 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 1x9lA12 LYS 143 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1x9lA12 LYS 143 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 1x9lA12 LYS 144 H 0.02 0.27 0.11 -0.55 8.42 8.27 1x9lA12 LYS 144 HA 0.07 0.06 0.62 -0.75 4.32 4.31 1x9lA12 LYS 144 HB2 0.05 0.07 0.02 -0.04 1.87 1.98 1x9lA12 LYS 144 HB3 0.03 0.01 -0.09 -0.04 1.79 1.70 1x9lA12 LYS 144 HG2 0.02 0.16 0.08 -0.04 1.46 1.67 1x9lA12 LYS 144 HG3 0.02 -0.09 0.12 -0.04 1.46 1.48 1x9lA12 LYS 144 HD2 0.03 0.08 0.06 -0.04 1.69 1.82 1x9lA12 LYS 144 HD3 0.02 0.08 -0.00 -0.04 1.68 1.73 1x9lA12 LYS 144 HE2 0.01 0.05 0.03 -0.04 2.99 3.05 1x9lA12 LYS 144 HE3 0.02 -0.09 0.03 -0.04 2.99 2.91 1x9lA12 ASN 145 H 0.12 0.60 0.10 -0.55 8.53 8.80 1x9lA12 ASN 145 HA 0.05 0.02 0.37 -0.75 4.76 4.45 1x9lA12 ASN 145 HB2 0.22 -0.03 0.18 -0.04 2.88 3.21 1x9lA12 ASN 145 HB3 0.07 0.04 0.04 -0.04 2.79 2.89 1x9lA12 ASN 145 HD21 0.24 -0.05 0.08 -0.04 7.03 7.25 1x9lA12 ASN 145 HD22 0.07 0.01 0.07 -0.04 7.74 7.85 1x9lA12 ILE 146 H 0.03 0.18 0.23 -0.55 8.25 8.14 1x9lA12 ILE 146 HA 0.01 0.03 0.31 -0.75 4.18 3.77 1x9lA12 ILE 146 HB -0.02 0.02 0.02 -0.04 1.89 1.88 1x9lA12 ILE 146 HG12 -0.04 -0.00 -0.37 -0.04 1.49 1.04 1x9lA12 ILE 146 HG13 -0.06 0.03 -0.12 -0.04 1.21 1.02 1x9lA12 ILE 146 HG23 -0.00 -0.01 -0.07 -0.04 0.93 0.81 1x9lA12 ILE 146 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.69 1x9lA12 GLU 147 H 0.05 0.46 -0.78 -0.55 8.60 7.78 1x9lA12 GLU 147 HA -0.00 0.00 0.26 -0.75 4.29 3.80 1x9lA12 GLU 147 HB2 0.14 0.07 -0.01 -0.04 2.09 2.25 1x9lA12 GLU 147 HB3 0.08 -0.06 -0.01 -0.04 1.99 1.97 1x9lA12 GLU 147 HG2 0.12 -0.05 -0.06 -0.04 2.34 2.31 1x9lA12 GLU 147 HG3 0.04 0.05 -0.12 -0.04 2.34 2.27 1x9lA12 GLY 148 H 0.00 0.13 0.14 -0.55 8.43 8.15 1x9lA12 GLY 148 HA2 0.00 0.01 0.44 -0.51 4.01 3.95 1x9lA12 GLY 148 HA3 0.01 0.06 0.59 -0.51 4.01 4.16 1x9lA12 ARG 149 H 0.01 0.59 -0.50 -0.55 8.46 8.01 1x9lA12 ARG 149 HA 0.01 0.00 0.04 -0.75 4.34 3.64 1x9lA12 ARG 149 HB2 0.00 0.13 -0.20 -0.04 1.90 1.79 1x9lA12 ARG 149 HB3 0.00 0.12 0.34 -0.04 1.80 2.22 1x9lA12 ARG 149 HG2 0.00 -0.03 0.05 -0.04 1.67 1.66 1x9lA12 ARG 149 HG3 0.00 -0.06 0.03 -0.04 1.67 1.60 1x9lA12 ARG 149 HD2 -0.00 0.01 0.04 -0.04 3.22 3.23 1x9lA12 ARG 149 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.16