============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 11 0.900 11.483 -1.554 -14.948 -99.200 -91.000 PHE 25 1.000 -5.771 11.800 -5.974 -99.200 -91.000 PHE 29 1.000 -8.086 18.603 -5.622 -99.200 -91.000 PHE 49 1.000 -3.010 -4.492 -4.852 -99.200 -91.000 TYR 59 0.840 -4.795 11.032 -0.712 -99.200 -91.000 PHE 83 1.000 -6.241 18.830 1.116 -99.200 -91.000 TYR 85 0.840 -3.306 21.462 -4.053 -99.200 -91.000 HIS 93 0.900 0.613 14.195 -0.783 -99.200 -91.000 PHE 95 1.000 -1.058 6.049 -2.451 -99.200 -91.000 PHE 101 1.000 7.471 -12.004 -8.650 -99.200 -91.000 TRP 113 1.040 1.157 -8.475 2.164 -99.200 -91.000 TRP6 113 1.020 2.480 -7.479 0.484 -99.200 -91.000 PHE 130 1.000 -2.914 16.903 -3.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2criA9 GLY 1 HA2 0.00 -0.04 0.18 -0.51 4.01 3.64 2criA9 GLY 1 HA3 0.00 -0.05 0.13 -0.51 4.01 3.58 2criA9 SER 2 H 0.00 0.14 0.02 -0.55 8.46 8.08 2criA9 SER 2 HA 0.00 0.04 0.48 -0.75 4.49 4.26 2criA9 SER 2 HB2 0.00 0.25 -0.09 -0.04 3.95 4.07 2criA9 SER 2 HB3 0.00 -0.06 -0.04 -0.04 3.93 3.79 2criA9 SER 3 H 0.00 0.28 0.19 -0.55 8.46 8.39 2criA9 SER 3 HA 0.00 0.15 0.67 -0.75 4.49 4.56 2criA9 SER 3 HB2 0.00 -0.00 -0.04 -0.04 3.95 3.87 2criA9 SER 3 HB3 0.00 -0.06 0.09 -0.04 3.93 3.93 2criA9 GLY 4 H 0.00 0.15 0.08 -0.55 8.43 8.12 2criA9 GLY 4 HA2 0.01 0.17 0.63 -0.51 4.01 4.31 2criA9 GLY 4 HA3 0.00 0.04 0.35 -0.51 4.01 3.90 2criA9 SER 5 H 0.00 0.24 0.10 -0.55 8.46 8.26 2criA9 SER 5 HA 0.00 0.13 0.64 -0.75 4.49 4.50 2criA9 SER 5 HB2 -0.00 0.00 -0.06 -0.04 3.95 3.85 2criA9 SER 5 HB3 -0.00 -0.03 0.00 -0.04 3.93 3.86 2criA9 SER 6 H 0.01 0.07 0.09 -0.55 8.46 8.08 2criA9 SER 6 HA 0.01 0.25 0.97 -0.75 4.49 4.96 2criA9 SER 6 HB2 0.01 -0.05 0.12 -0.04 3.95 3.99 2criA9 SER 6 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 2criA9 GLY 7 H 0.01 0.08 0.01 -0.55 8.43 7.99 2criA9 GLY 7 HA2 0.01 0.04 0.33 -0.51 4.01 3.87 2criA9 GLY 7 HA3 0.01 0.23 0.78 -0.51 4.01 4.52 2criA9 MET 8 H 0.02 0.15 -0.04 -0.55 8.47 8.05 2criA9 MET 8 HA 0.05 0.19 0.89 -0.75 4.52 4.89 2criA9 MET 8 HB2 0.02 -0.03 0.13 -0.04 2.15 2.23 2criA9 MET 8 HB3 0.03 0.04 -0.01 -0.04 2.03 2.05 2criA9 MET 8 HG2 0.03 0.06 0.01 -0.04 2.63 2.69 2criA9 MET 8 HG3 0.02 -0.03 -0.09 -0.04 2.56 2.42 2criA9 MET 8 HE3 0.01 0.00 -0.02 -0.04 2.10 2.06 2criA9 ALA 9 H 0.09 0.28 0.21 -0.55 8.40 8.44 2criA9 ALA 9 HA 0.05 0.18 0.78 -0.75 4.34 4.59 2criA9 ALA 9 HB3 0.07 0.00 -0.09 -0.04 1.41 1.35 2criA9 LYS 10 H 0.05 0.18 0.10 -0.55 8.42 8.20 2criA9 LYS 10 HA -0.06 0.18 0.91 -0.75 4.32 4.60 2criA9 LYS 10 HB2 0.01 0.00 0.21 -0.04 1.87 2.05 2criA9 LYS 10 HB3 -0.02 0.03 0.04 -0.04 1.79 1.79 2criA9 LYS 10 HG2 -0.02 0.06 -0.10 -0.04 1.46 1.35 2criA9 LYS 10 HG3 0.01 -0.03 -0.07 -0.04 1.46 1.32 2criA9 LYS 10 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 2criA9 LYS 10 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2criA9 LYS 10 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2criA9 LYS 10 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.92 2criA9 HIS 11 H -0.41 0.27 0.06 -0.55 8.41 7.79 2criA9 HIS 11 HA 0.01 0.18 0.95 -0.75 4.63 5.02 2criA9 HIS 11 HB2 0.01 0.09 0.06 -0.04 3.26 3.38 2criA9 HIS 11 HB3 0.01 0.00 -0.02 -0.04 3.20 3.15 2criA9 HIS 11 HD2 0.02 0.15 0.10 -0.04 6.97 7.19 2criA9 HIS 11 HE1 0.01 -0.00 0.08 -0.04 7.75 7.80 2criA9 GLU 12 H 0.04 0.25 0.09 -0.55 8.60 8.43 2criA9 GLU 12 HA -0.02 0.13 0.60 -0.75 4.29 4.25 2criA9 GLU 12 HB2 0.02 0.05 0.21 -0.04 2.09 2.33 2criA9 GLU 12 HB3 0.02 0.01 0.27 -0.04 1.99 2.25 2criA9 GLU 12 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.26 2criA9 GLU 12 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.23 2criA9 GLN 13 H 0.10 0.31 -0.80 -0.55 8.47 7.53 2criA9 GLN 13 HA 0.03 0.12 0.70 -0.75 4.36 4.46 2criA9 GLN 13 HB2 0.02 -0.09 0.00 -0.04 2.15 2.04 2criA9 GLN 13 HB3 0.04 0.11 -0.29 -0.04 2.02 1.84 2criA9 GLN 13 HG2 0.05 0.01 -0.33 -0.04 2.40 2.08 2criA9 GLN 13 HG3 0.03 0.14 -0.04 -0.04 2.39 2.47 2criA9 GLN 13 HE21 0.05 0.07 -0.04 -0.04 6.97 7.00 2criA9 GLN 13 HE22 0.10 -0.03 0.02 -0.04 7.69 7.74 2criA9 ILE 14 H -0.05 0.14 0.10 -0.55 8.25 7.89 2criA9 ILE 14 HA 0.06 0.16 0.59 -0.75 4.18 4.24 2criA9 ILE 14 HB -0.08 0.03 0.06 -0.04 1.89 1.86 2criA9 ILE 14 HG12 -0.01 -0.02 -0.01 -0.04 1.49 1.41 2criA9 ILE 14 HG13 -0.02 -0.03 -0.09 -0.04 1.21 1.03 2criA9 ILE 14 HG23 -0.49 0.02 -0.07 -0.04 0.93 0.34 2criA9 ILE 14 HD13 0.20 0.00 0.06 -0.04 0.88 1.10 2criA9 LEU 15 H -0.04 -0.01 -0.09 -0.55 8.37 7.68 2criA9 LEU 15 HA -0.04 0.14 0.76 -0.75 4.35 4.45 2criA9 LEU 15 HB2 -0.03 -0.08 -0.01 -0.04 1.64 1.48 2criA9 LEU 15 HB3 -0.06 0.10 -0.19 -0.04 1.64 1.44 2criA9 LEU 15 HG -0.07 -0.12 -0.15 -0.04 1.64 1.26 2criA9 LEU 15 HD13 0.00 -0.00 -0.17 -0.04 0.93 0.72 2criA9 LEU 15 HD23 -0.04 0.08 -0.03 -0.04 0.89 0.85 2criA9 VAL 16 H -0.04 0.37 0.10 -0.55 8.24 8.12 2criA9 VAL 16 HA -0.04 0.11 0.74 -0.75 4.13 4.18 2criA9 VAL 16 HB -0.05 -0.07 0.10 -0.04 2.12 2.06 2criA9 VAL 16 HG13 -0.06 0.02 -0.10 -0.04 0.97 0.79 2criA9 VAL 16 HG23 -0.08 0.01 -0.08 -0.04 0.95 0.76 2criA9 LEU 17 H -0.03 0.18 0.06 -0.55 8.37 8.03 2criA9 LEU 17 HA -0.07 0.06 0.46 -0.75 4.35 4.05 2criA9 LEU 17 HB2 -0.02 0.01 -0.02 -0.04 1.64 1.57 2criA9 LEU 17 HB3 -0.04 0.09 -0.17 -0.04 1.64 1.47 2criA9 LEU 17 HG -0.06 -0.03 -0.17 -0.04 1.64 1.35 2criA9 LEU 17 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 2criA9 LEU 17 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 2criA9 ASP 18 H -0.07 0.53 0.15 -0.55 8.40 8.47 2criA9 ASP 18 HA -0.05 -0.07 0.65 -0.75 4.63 4.40 2criA9 ASP 18 HB2 -0.06 0.05 -0.06 -0.04 2.71 2.60 2criA9 ASP 18 HB3 -0.05 -0.04 -0.02 -0.04 2.70 2.54 2criA9 PRO 19 HA -0.04 0.09 0.37 -0.51 4.44 4.35 2criA9 PRO 19 HB2 -0.03 -0.09 -0.03 -0.04 2.28 2.08 2criA9 PRO 19 HB3 -0.04 0.00 0.14 -0.04 2.02 2.08 2criA9 PRO 19 HG2 -0.06 -0.04 -0.31 -0.04 2.03 1.58 2criA9 PRO 19 HG3 -0.06 -0.07 0.26 -0.04 2.03 2.12 2criA9 PRO 19 HD2 -0.10 0.08 0.29 -0.04 3.68 3.91 2criA9 PRO 19 HD3 -0.09 0.10 0.27 -0.04 3.65 3.90 2criA9 PRO 20 HA -0.02 0.04 0.23 -0.51 4.44 4.18 2criA9 PRO 20 HB2 -0.01 -0.03 -0.04 -0.04 2.28 2.16 2criA9 PRO 20 HB3 -0.03 0.16 0.11 -0.04 2.02 2.22 2criA9 PRO 20 HG2 -0.02 -0.06 0.10 -0.04 2.03 2.00 2criA9 PRO 20 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 2criA9 PRO 20 HD2 -0.03 0.03 0.22 -0.04 3.68 3.86 2criA9 PRO 20 HD3 -0.04 0.21 0.28 -0.04 3.65 4.06 2criA9 SER 21 H -0.01 0.05 -0.14 -0.55 8.46 7.81 2criA9 SER 21 HA 0.00 0.10 0.49 -0.75 4.49 4.33 2criA9 SER 21 HB2 -0.00 -0.05 0.17 -0.04 3.95 4.03 2criA9 SER 21 HB3 0.01 0.04 0.03 -0.04 3.93 3.96 2criA9 ASP 22 H -0.01 0.12 0.03 -0.55 8.40 7.99 2criA9 ASP 22 HA -0.01 0.10 0.67 -0.75 4.63 4.64 2criA9 ASP 22 HB2 0.01 0.20 0.03 -0.04 2.71 2.90 2criA9 ASP 22 HB3 0.01 0.00 -0.00 -0.04 2.70 2.67 2criA9 LEU 23 H -0.03 0.20 -0.06 -0.55 8.37 7.92 2criA9 LEU 23 HA -0.06 0.14 0.76 -0.75 4.35 4.43 2criA9 LEU 23 HB2 -0.14 0.04 -0.07 -0.04 1.64 1.43 2criA9 LEU 23 HB3 0.01 -0.09 0.07 -0.04 1.64 1.58 2criA9 LEU 23 HG -0.24 0.08 -0.28 -0.04 1.64 1.16 2criA9 LEU 23 HD13 -0.19 0.01 -0.05 -0.04 0.93 0.66 2criA9 LEU 23 HD23 -0.17 -0.01 -0.15 -0.04 0.89 0.52 2criA9 LYS 24 H -0.04 0.20 0.20 -0.55 8.42 8.22 2criA9 LYS 24 HA 0.12 0.15 0.72 -0.75 4.32 4.55 2criA9 LYS 24 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 2criA9 LYS 24 HB3 0.03 -0.00 -0.10 -0.04 1.79 1.68 2criA9 LYS 24 HG2 0.05 -0.01 -0.09 -0.04 1.46 1.37 2criA9 LYS 24 HG3 0.02 0.02 -0.13 -0.04 1.46 1.33 2criA9 LYS 24 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 2criA9 LYS 24 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.59 2criA9 LYS 24 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.93 2criA9 LYS 24 HE3 0.05 -0.01 -0.08 -0.04 2.99 2.91 2criA9 PHE 25 H 0.28 0.32 0.26 -0.55 8.34 8.65 2criA9 PHE 25 HA -0.02 0.16 0.93 -0.75 4.62 4.94 2criA9 PHE 25 HB2 0.15 -0.02 0.24 -0.04 3.15 3.48 2criA9 PHE 25 HB3 0.21 0.04 -0.09 -0.04 3.06 3.19 2criA9 PHE 25 HD2 -0.03 0.05 -0.22 -0.04 7.28 7.04 2criA9 PHE 25 HE2 -0.15 0.04 -0.16 -0.04 7.38 7.06 2criA9 PHE 25 HZ 0.02 -0.03 -0.15 -0.04 7.32 7.13 2criA9 LYS 26 H -0.07 0.20 0.08 -0.55 8.42 8.07 2criA9 LYS 26 HA -0.07 -0.01 0.54 -0.75 4.32 4.03 2criA9 LYS 26 HB2 -0.07 -0.04 0.04 -0.04 1.87 1.76 2criA9 LYS 26 HB3 -0.09 0.06 0.15 -0.04 1.79 1.86 2criA9 LYS 26 HG2 -0.06 -0.10 -0.11 -0.04 1.46 1.16 2criA9 LYS 26 HG3 -0.05 -0.00 -0.03 -0.04 1.46 1.33 2criA9 LYS 26 HD2 -0.08 0.04 -0.09 -0.04 1.69 1.52 2criA9 LYS 26 HD3 -0.11 0.05 -0.31 -0.04 1.68 1.27 2criA9 LYS 26 HE2 -0.06 -0.01 -0.07 -0.04 2.99 2.81 2criA9 LYS 26 HE3 -0.05 -0.08 -0.06 -0.04 2.99 2.76 2criA9 GLY 27 H -0.29 0.15 0.12 -0.55 8.43 7.87 2criA9 GLY 27 HA2 -0.78 0.19 0.10 -0.51 4.01 3.01 2criA9 GLY 27 HA3 -0.55 -0.16 0.42 -0.51 4.01 3.21 2criA9 PRO 28 HA -0.21 0.03 0.41 -0.51 4.44 4.17 2criA9 PRO 28 HB2 -0.03 -0.13 0.05 -0.04 2.28 2.13 2criA9 PRO 28 HB3 -0.05 0.06 0.13 -0.04 2.02 2.12 2criA9 PRO 28 HG2 -0.04 0.01 0.05 -0.04 2.03 2.00 2criA9 PRO 28 HG3 -0.04 0.05 0.08 -0.04 2.03 2.09 2criA9 PRO 28 HD2 -0.08 0.17 0.32 -0.04 3.68 4.05 2criA9 PRO 28 HD3 -0.07 0.08 0.21 -0.04 3.65 3.82 2criA9 PHE 29 H 0.00 0.15 0.13 -0.55 8.34 8.06 2criA9 PHE 29 HA 0.02 0.36 0.78 -0.75 4.62 5.02 2criA9 PHE 29 HB2 -0.05 -0.05 0.12 -0.04 3.15 3.12 2criA9 PHE 29 HB3 -0.11 0.02 0.22 -0.04 3.06 3.14 2criA9 PHE 29 HD2 0.04 0.02 -0.01 -0.04 7.28 7.29 2criA9 PHE 29 HE2 0.08 -0.00 -0.24 -0.04 7.38 7.18 2criA9 PHE 29 HZ 0.08 -0.12 0.07 -0.04 7.32 7.30 2criA9 THR 30 H 0.03 0.06 -0.47 -0.55 8.28 7.35 2criA9 THR 30 HA 0.06 0.09 0.45 -0.75 4.39 4.23 2criA9 THR 30 HB 0.02 -0.05 0.04 -0.04 4.32 4.30 2criA9 THR 30 HG23 0.01 0.01 -0.13 -0.04 1.22 1.06 2criA9 ASP 31 H 0.06 0.17 -0.39 -0.55 8.40 7.70 2criA9 ASP 31 HA 0.06 0.14 0.59 -0.75 4.63 4.67 2criA9 ASP 31 HB2 0.03 -0.03 -0.30 -0.04 2.71 2.36 2criA9 ASP 31 HB3 0.03 0.11 -0.10 -0.04 2.70 2.70 2criA9 VAL 32 H 0.05 0.06 0.11 -0.55 8.24 7.91 2criA9 VAL 32 HA 0.09 0.31 0.49 -0.75 4.13 4.26 2criA9 VAL 32 HB 0.04 -0.05 0.12 -0.04 2.12 2.19 2criA9 VAL 32 HG13 0.04 0.01 -0.24 -0.04 0.97 0.74 2criA9 VAL 32 HG23 0.05 -0.00 0.03 -0.04 0.95 0.98 2criA9 VAL 33 H 0.12 0.75 0.40 -0.55 8.24 8.96 2criA9 VAL 33 HA 0.04 0.13 0.82 -0.75 4.13 4.36 2criA9 VAL 33 HB 0.29 -0.05 0.15 -0.04 2.12 2.47 2criA9 VAL 33 HG13 0.08 -0.01 -0.23 -0.04 0.97 0.78 2criA9 VAL 33 HG23 0.07 0.03 -0.04 -0.04 0.95 0.96 2criA9 THR 34 H -0.00 0.22 0.13 -0.55 8.28 8.08 2criA9 THR 34 HA 0.00 0.12 0.73 -0.75 4.39 4.49 2criA9 THR 34 HB -0.03 -0.00 0.13 -0.04 4.32 4.38 2criA9 THR 34 HG23 -0.02 0.01 -0.18 -0.04 1.22 0.98 2criA9 THR 35 H -0.09 0.79 0.18 -0.55 8.28 8.62 2criA9 THR 35 HA -0.25 0.11 0.90 -0.75 4.39 4.39 2criA9 THR 35 HB -0.62 0.08 0.10 -0.04 4.32 3.83 2criA9 THR 35 HG23 -0.62 0.02 -0.14 -0.04 1.22 0.44 2criA9 ASN 36 H -0.17 0.15 0.17 -0.55 8.53 8.13 2criA9 ASN 36 HA -0.08 0.30 0.83 -0.75 4.76 5.06 2criA9 ASN 36 HB2 -0.06 -0.00 -0.06 -0.04 2.88 2.71 2criA9 ASN 36 HB3 -0.07 -0.00 -0.00 -0.04 2.79 2.68 2criA9 ASN 36 HD21 -0.06 -0.00 -0.07 -0.04 7.03 6.86 2criA9 ASN 36 HD22 -0.07 -0.02 -0.00 -0.04 7.74 7.61 2criA9 LEU 37 H -0.06 0.57 0.24 -0.55 8.37 8.58 2criA9 LEU 37 HA -0.11 0.23 0.93 -0.75 4.35 4.65 2criA9 LEU 37 HB2 -0.08 0.01 -0.05 -0.04 1.64 1.48 2criA9 LEU 37 HB3 -0.04 -0.10 0.08 -0.04 1.64 1.53 2criA9 LEU 37 HG -0.14 0.00 -0.11 -0.04 1.64 1.34 2criA9 LEU 37 HD13 -0.04 -0.02 -0.17 -0.04 0.93 0.66 2criA9 LEU 37 HD23 -0.08 0.05 -0.33 -0.04 0.89 0.49 2criA9 LYS 38 H -0.08 0.51 0.27 -0.55 8.42 8.56 2criA9 LYS 38 HA -0.07 0.16 0.70 -0.75 4.32 4.36 2criA9 LYS 38 HB2 -0.06 0.09 0.11 -0.04 1.87 1.97 2criA9 LYS 38 HB3 -0.06 -0.05 -0.10 -0.04 1.79 1.54 2criA9 LYS 38 HG2 -0.05 -0.02 -0.14 -0.04 1.46 1.21 2criA9 LYS 38 HG3 -0.05 -0.01 -0.16 -0.04 1.46 1.19 2criA9 LYS 38 HD2 -0.05 0.02 -0.05 -0.04 1.69 1.57 2criA9 LYS 38 HD3 -0.04 -0.02 -0.08 -0.04 1.68 1.50 2criA9 LYS 38 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 2criA9 LYS 38 HE3 -0.03 0.01 -0.10 -0.04 2.99 2.82 2criA9 LEU 39 H -0.09 0.38 0.21 -0.55 8.37 8.32 2criA9 LEU 39 HA -0.11 0.14 0.94 -0.75 4.35 4.57 2criA9 LEU 39 HB2 -0.25 -0.06 0.14 -0.04 1.64 1.44 2criA9 LEU 39 HB3 -0.25 0.02 -0.10 -0.04 1.64 1.26 2criA9 LEU 39 HG -0.16 0.04 -0.57 -0.04 1.64 0.90 2criA9 LEU 39 HD13 -0.57 -0.02 -0.16 -0.04 0.93 0.14 2criA9 LEU 39 HD23 -0.16 -0.01 -0.18 -0.04 0.89 0.50 2criA9 GLN 40 H -0.07 0.55 0.14 -0.55 8.47 8.54 2criA9 GLN 40 HA -0.04 0.16 0.70 -0.75 4.36 4.43 2criA9 GLN 40 HB2 -0.04 -0.03 0.00 -0.04 2.15 2.03 2criA9 GLN 40 HB3 -0.04 0.04 0.07 -0.04 2.02 2.04 2criA9 GLN 40 HG2 -0.03 -0.05 -0.11 -0.04 2.40 2.18 2criA9 GLN 40 HG3 -0.03 0.01 -0.07 -0.04 2.39 2.26 2criA9 GLN 40 HE21 -0.02 -0.00 -0.08 -0.04 6.97 6.82 2criA9 GLN 40 HE22 -0.03 -0.02 -0.06 -0.04 7.69 7.54 2criA9 ASN 41 H -0.02 0.31 0.15 -0.55 8.53 8.42 2criA9 ASN 41 HA -0.02 0.11 0.94 -0.75 4.76 5.04 2criA9 ASN 41 HB2 -0.01 0.03 -0.16 -0.04 2.88 2.69 2criA9 ASN 41 HB3 0.00 -0.03 0.24 -0.04 2.79 2.97 2criA9 ASN 41 HD21 0.03 0.21 -0.53 -0.04 7.03 6.69 2criA9 ASN 41 HD22 0.04 0.18 -0.18 -0.04 7.74 7.75 2criA9 PRO 42 HA 0.00 0.07 0.49 -0.51 4.44 4.50 2criA9 PRO 42 HB2 0.02 0.01 0.00 -0.04 2.28 2.27 2criA9 PRO 42 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 2criA9 PRO 42 HG2 0.02 0.04 0.20 -0.04 2.03 2.25 2criA9 PRO 42 HG3 -0.01 0.05 0.09 -0.04 2.03 2.11 2criA9 PRO 42 HD2 -0.01 0.15 0.33 -0.04 3.68 4.11 2criA9 PRO 42 HD3 -0.02 0.06 0.01 -0.04 3.65 3.66 2criA9 SER 43 H 0.04 0.11 -0.05 -0.55 8.46 8.02 2criA9 SER 43 HA 0.09 0.06 0.33 -0.75 4.49 4.21 2criA9 SER 43 HB2 0.24 -0.07 0.12 -0.04 3.95 4.19 2criA9 SER 43 HB3 0.18 0.04 0.09 -0.04 3.93 4.20 2criA9 ASP 44 H 0.08 0.10 0.09 -0.55 8.40 8.12 2criA9 ASP 44 HA 0.04 0.25 0.84 -0.75 4.63 5.00 2criA9 ASP 44 HB2 0.02 -0.04 0.14 -0.04 2.71 2.79 2criA9 ASP 44 HB3 0.02 0.01 0.18 -0.04 2.70 2.88 2criA9 ARG 45 H 0.09 0.21 -0.26 -0.55 8.46 7.95 2criA9 ARG 45 HA 0.05 0.12 0.63 -0.75 4.34 4.39 2criA9 ARG 45 HB2 0.08 0.08 0.08 -0.04 1.90 2.09 2criA9 ARG 45 HB3 0.05 0.08 -0.13 -0.04 1.80 1.75 2criA9 ARG 45 HG2 0.22 -0.19 -0.06 -0.04 1.67 1.60 2criA9 ARG 45 HG3 0.35 0.09 -0.17 -0.04 1.67 1.90 2criA9 ARG 45 HD2 -0.18 -0.03 -0.04 -0.04 3.22 2.93 2criA9 ARG 45 HD3 -0.02 0.07 -0.04 -0.04 3.22 3.19 2criA9 LYS 46 H 0.05 0.12 0.12 -0.55 8.42 8.15 2criA9 LYS 46 HA 0.06 0.28 0.40 -0.75 4.32 4.31 2criA9 LYS 46 HB2 0.03 0.02 0.10 -0.04 1.87 1.98 2criA9 LYS 46 HB3 0.04 -0.03 -0.12 -0.04 1.79 1.64 2criA9 LYS 46 HG2 0.04 0.06 -0.18 -0.04 1.46 1.34 2criA9 LYS 46 HG3 0.03 -0.01 0.00 -0.04 1.46 1.44 2criA9 LYS 46 HD2 0.02 -0.02 -0.11 -0.04 1.69 1.55 2criA9 LYS 46 HD3 0.03 -0.00 -0.11 -0.04 1.68 1.56 2criA9 LYS 46 HE2 0.02 0.01 -0.04 -0.04 2.99 2.93 2criA9 LYS 46 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 2criA9 VAL 47 H 0.07 0.35 0.23 -0.55 8.24 8.33 2criA9 VAL 47 HA -0.01 0.05 0.89 -0.75 4.13 4.31 2criA9 VAL 47 HB 0.01 0.01 -0.01 -0.04 2.12 2.09 2criA9 VAL 47 HG13 -0.15 -0.00 -0.42 -0.04 0.97 0.35 2criA9 VAL 47 HG23 -0.07 0.06 -0.24 -0.04 0.95 0.67 2criA9 CYS 48 H -0.09 0.54 0.15 -0.55 8.50 8.55 2criA9 CYS 48 HA 0.13 0.16 0.79 -0.75 4.58 4.91 2criA9 CYS 48 HB2 -0.67 0.05 0.07 -0.04 2.97 2.38 2criA9 CYS 48 HB3 0.02 -0.01 -0.01 -0.04 2.97 2.93 2criA9 PHE 49 H 0.11 0.54 0.39 -0.55 8.34 8.83 2criA9 PHE 49 HA 0.45 0.29 0.98 -0.75 4.62 5.58 2criA9 PHE 49 HB2 0.10 0.13 0.06 -0.04 3.15 3.39 2criA9 PHE 49 HB3 0.12 -0.07 -0.13 -0.04 3.06 2.94 2criA9 PHE 49 HD2 0.07 0.03 -0.22 -0.04 7.28 7.11 2criA9 PHE 49 HE2 0.05 0.01 -0.39 -0.04 7.38 7.00 2criA9 PHE 49 HZ 0.04 0.01 -0.28 -0.04 7.32 7.06 2criA9 LYS 50 H 0.01 0.47 0.25 -0.55 8.42 8.59 2criA9 LYS 50 HA -0.30 0.17 1.07 -0.75 4.32 4.50 2criA9 LYS 50 HB2 -1.09 -0.05 0.05 -0.04 1.87 0.74 2criA9 LYS 50 HB3 -0.54 0.08 -0.06 -0.04 1.79 1.22 2criA9 LYS 50 HG2 -0.57 0.05 0.05 -0.04 1.46 0.94 2criA9 LYS 50 HG3 -1.87 -0.05 -0.26 -0.04 1.46 -0.76 2criA9 LYS 50 HD2 -1.44 -0.00 -0.09 -0.04 1.69 0.12 2criA9 LYS 50 HD3 -0.60 0.06 -0.06 -0.04 1.68 1.04 2criA9 LYS 50 HE2 -0.35 0.01 -0.05 -0.04 2.99 2.56 2criA9 LYS 50 HE3 -0.69 -0.07 -0.12 -0.04 2.99 2.08 2criA9 VAL 51 H -0.08 0.49 0.29 -0.55 8.24 8.40 2criA9 VAL 51 HA -0.00 0.12 0.89 -0.75 4.13 4.38 2criA9 VAL 51 HB 0.06 0.07 0.18 -0.04 2.12 2.38 2criA9 VAL 51 HG13 0.14 -0.01 -0.08 -0.04 0.97 0.98 2criA9 VAL 51 HG23 0.30 -0.03 -0.17 -0.04 0.95 1.02 2criA9 LYS 52 H -0.31 0.57 0.36 -0.55 8.42 8.48 2criA9 LYS 52 HA -0.23 0.12 0.83 -0.75 4.32 4.29 2criA9 LYS 52 HB2 -0.21 -0.01 0.05 -0.04 1.87 1.66 2criA9 LYS 52 HB3 -0.19 -0.02 -0.01 -0.04 1.79 1.53 2criA9 LYS 52 HG2 -0.22 -0.07 -0.86 -0.04 1.46 0.27 2criA9 LYS 52 HG3 -0.20 -0.04 -0.16 -0.04 1.46 1.02 2criA9 LYS 52 HD2 -0.15 -0.06 -0.01 -0.04 1.69 1.43 2criA9 LYS 52 HD3 -0.16 0.19 0.19 -0.04 1.68 1.86 2criA9 LYS 52 HE2 -0.24 0.02 -0.09 -0.04 2.99 2.63 2criA9 LYS 52 HE3 -0.23 -0.06 -0.08 -0.04 2.99 2.58 2criA9 THR 53 H -0.26 0.29 0.16 -0.55 8.28 7.92 2criA9 THR 53 HA -0.42 0.17 1.01 -0.75 4.39 4.40 2criA9 THR 53 HB -1.06 0.02 -0.08 -0.04 4.32 3.16 2criA9 THR 53 HG23 -0.06 -0.01 -0.03 -0.04 1.22 1.08 2criA9 THR 54 H -0.19 0.47 0.30 -0.55 8.28 8.31 2criA9 THR 54 HA -0.09 0.07 0.40 -0.75 4.39 4.02 2criA9 THR 54 HB -0.05 0.05 0.19 -0.04 4.32 4.47 2criA9 THR 54 HG23 -0.08 0.05 0.11 -0.04 1.22 1.26 2criA9 ALA 55 H -0.14 -0.01 -0.78 -0.55 8.40 6.92 2criA9 ALA 55 HA -0.02 0.17 0.90 -0.75 4.34 4.64 2criA9 ALA 55 HB3 -0.04 -0.03 0.01 -0.04 1.41 1.31 2criA9 PRO 56 HA 0.00 0.14 0.50 -0.51 4.44 4.57 2criA9 PRO 56 HB2 -0.00 0.02 0.02 -0.04 2.28 2.27 2criA9 PRO 56 HB3 -0.02 0.05 0.12 -0.04 2.02 2.12 2criA9 PRO 56 HG2 -0.01 -0.13 0.18 -0.04 2.03 2.04 2criA9 PRO 56 HG3 -0.02 0.07 0.12 -0.04 2.03 2.15 2criA9 PRO 56 HD2 -0.02 0.02 0.36 -0.04 3.68 4.01 2criA9 PRO 56 HD3 -0.03 0.35 -0.05 -0.04 3.65 3.87 2criA9 ARG 57 H 0.02 0.04 0.04 -0.55 8.46 8.01 2criA9 ARG 57 HA 0.04 0.24 0.72 -0.75 4.34 4.59 2criA9 ARG 57 HB2 0.02 0.03 -0.02 -0.04 1.90 1.89 2criA9 ARG 57 HB3 0.01 0.01 0.03 -0.04 1.80 1.81 2criA9 ARG 57 HG2 0.01 -0.15 0.17 -0.04 1.67 1.66 2criA9 ARG 57 HG3 0.01 0.06 -0.05 -0.04 1.67 1.65 2criA9 ARG 57 HD2 -0.00 0.02 -0.00 -0.04 3.22 3.19 2criA9 ARG 57 HD3 -0.00 0.01 0.03 -0.04 3.22 3.21 2criA9 ARG 58 H 0.04 -0.01 -0.00 -0.55 8.46 7.94 2criA9 ARG 58 HA 0.05 0.05 0.31 -0.75 4.34 3.99 2criA9 ARG 58 HB2 0.07 -0.09 0.07 -0.04 1.90 1.91 2criA9 ARG 58 HB3 0.15 0.07 -0.06 -0.04 1.80 1.92 2criA9 ARG 58 HG2 -0.08 0.04 0.01 -0.04 1.67 1.59 2criA9 ARG 58 HG3 -0.07 -0.05 0.04 -0.04 1.67 1.56 2criA9 ARG 58 HD2 -0.50 0.05 -0.05 -0.04 3.22 2.68 2criA9 ARG 58 HD3 -0.40 0.00 -0.04 -0.04 3.22 2.74 2criA9 TYR 59 H 0.23 0.05 -0.72 -0.55 8.29 7.30 2criA9 TYR 59 HA 0.11 0.26 0.99 -0.75 4.56 5.17 2criA9 TYR 59 HB2 0.09 0.11 0.10 -0.04 3.06 3.32 2criA9 TYR 59 HB3 0.18 -0.02 -0.11 -0.04 2.98 2.99 2criA9 TYR 59 HD2 0.19 -0.10 -0.33 -0.04 7.15 6.87 2criA9 TYR 59 HE2 0.03 -0.01 -0.14 -0.04 6.85 6.69 2criA9 CYS 60 H 0.07 0.68 0.15 -0.55 8.50 8.85 2criA9 CYS 60 HA 0.10 0.21 0.98 -0.75 4.58 5.11 2criA9 CYS 60 HB2 0.05 -0.09 0.11 -0.04 2.97 3.00 2criA9 CYS 60 HB3 0.05 -0.04 -0.02 -0.04 2.97 2.93 2criA9 VAL 61 H 0.11 0.23 0.11 -0.55 8.24 8.14 2criA9 VAL 61 HA 0.12 0.38 1.10 -0.75 4.13 4.97 2criA9 VAL 61 HB 0.13 -0.03 0.08 -0.04 2.12 2.26 2criA9 VAL 61 HG13 0.17 0.01 -0.17 -0.04 0.97 0.94 2criA9 VAL 61 HG23 0.33 0.01 -0.20 -0.04 0.95 1.05 2criA9 ARG 62 H 0.07 0.79 0.27 -0.55 8.46 9.04 2criA9 ARG 62 HA 0.05 -0.13 0.64 -0.75 4.34 4.15 2criA9 ARG 62 HB2 0.04 0.04 0.01 -0.04 1.90 1.96 2criA9 ARG 62 HB3 0.04 -0.02 -0.01 -0.04 1.80 1.77 2criA9 ARG 62 HG2 0.03 -0.08 0.08 -0.04 1.67 1.66 2criA9 ARG 62 HG3 0.04 0.07 -0.33 -0.04 1.67 1.42 2criA9 ARG 62 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.16 2criA9 ARG 62 HD3 0.03 0.01 -0.06 -0.04 3.22 3.15 2criA9 PRO 63 HA 0.04 0.07 0.42 -0.51 4.44 4.46 2criA9 PRO 63 HB2 0.03 0.04 0.02 -0.04 2.28 2.33 2criA9 PRO 63 HB3 0.04 0.04 0.15 -0.04 2.02 2.21 2criA9 PRO 63 HG2 0.16 0.01 -0.08 -0.04 2.03 2.08 2criA9 PRO 63 HG3 0.09 0.05 0.05 -0.04 2.03 2.17 2criA9 PRO 63 HD2 0.09 0.07 0.33 -0.04 3.68 4.13 2criA9 PRO 63 HD3 0.06 0.11 0.24 -0.04 3.65 4.01 2criA9 ASN 64 H 0.01 0.12 0.21 -0.55 8.53 8.32 2criA9 ASN 64 HA 0.05 0.18 0.61 -0.75 4.76 4.85 2criA9 ASN 64 HB2 -0.03 0.02 0.20 -0.04 2.88 3.03 2criA9 ASN 64 HB3 0.01 0.18 0.21 -0.04 2.79 3.16 2criA9 ASN 64 HD21 -0.07 0.02 -0.05 -0.04 7.03 6.89 2criA9 ASN 64 HD22 -0.04 -0.05 0.01 -0.04 7.74 7.63 2criA9 SER 65 H -0.05 0.07 -0.09 -0.55 8.46 7.84 2criA9 SER 65 HA -0.46 0.16 0.49 -0.75 4.49 3.93 2criA9 SER 65 HB2 -0.21 0.05 0.14 -0.04 3.95 3.90 2criA9 SER 65 HB3 -0.21 0.15 0.06 -0.04 3.93 3.89 2criA9 GLY 66 H -0.96 0.53 0.29 -0.55 8.43 7.74 2criA9 GLY 66 HA2 -0.10 0.02 0.37 -0.51 4.01 3.79 2criA9 GLY 66 HA3 -0.11 0.09 0.40 -0.51 4.01 3.88 2criA9 ILE 67 H 0.06 0.19 0.15 -0.55 8.25 8.10 2criA9 ILE 67 HA 0.18 0.32 1.03 -0.75 4.18 4.96 2criA9 ILE 67 HB 0.06 -0.01 0.01 -0.04 1.89 1.90 2criA9 ILE 67 HG12 0.03 0.02 -0.25 -0.04 1.49 1.25 2criA9 ILE 67 HG13 0.02 -0.12 -0.36 -0.04 1.21 0.71 2criA9 ILE 67 HG23 0.06 0.01 -0.30 -0.04 0.93 0.66 2criA9 ILE 67 HD13 0.01 0.00 -0.14 -0.04 0.88 0.71 2criA9 ILE 68 H 0.21 0.47 0.22 -0.55 8.25 8.60 2criA9 ILE 68 HA 0.11 0.11 0.82 -0.75 4.18 4.47 2criA9 ILE 68 HB 0.07 -0.02 0.05 -0.04 1.89 1.95 2criA9 ILE 68 HG12 -0.02 -0.00 -0.12 -0.04 1.49 1.30 2criA9 ILE 68 HG13 0.27 -0.09 -0.29 -0.04 1.21 1.05 2criA9 ILE 68 HG23 -0.00 0.05 -0.21 -0.04 0.93 0.73 2criA9 ILE 68 HD13 -0.33 0.02 -0.16 -0.04 0.88 0.37 2criA9 ASP 69 H 0.05 0.12 0.03 -0.55 8.40 8.05 2criA9 ASP 69 HA 0.04 0.04 0.32 -0.75 4.63 4.28 2criA9 ASP 69 HB2 0.03 -0.05 -0.02 -0.04 2.71 2.63 2criA9 ASP 69 HB3 0.02 0.13 -0.10 -0.04 2.70 2.72 2criA9 PRO 70 HA 0.03 0.11 0.29 -0.51 4.44 4.36 2criA9 PRO 70 HB2 0.03 0.10 -0.12 -0.04 2.28 2.25 2criA9 PRO 70 HB3 0.04 -0.13 -0.41 -0.04 2.02 1.49 2criA9 PRO 70 HG2 0.02 0.06 0.03 -0.04 2.03 2.10 2criA9 PRO 70 HG3 0.03 0.01 -0.11 -0.04 2.03 1.92 2criA9 PRO 70 HD2 0.03 0.07 0.10 -0.04 3.68 3.83 2criA9 PRO 70 HD3 0.04 0.06 -0.00 -0.04 3.65 3.70 2criA9 GLY 71 H 0.02 0.38 0.28 -0.55 8.43 8.56 2criA9 GLY 71 HA2 0.01 0.10 0.41 -0.51 4.01 4.02 2criA9 GLY 71 HA3 0.01 0.03 0.59 -0.51 4.01 4.13 2criA9 SER 72 H 0.01 0.27 0.04 -0.55 8.46 8.23 2criA9 SER 72 HA -0.00 0.17 0.76 -0.75 4.49 4.66 2criA9 SER 72 HB2 0.01 0.02 -0.20 -0.04 3.95 3.74 2criA9 SER 72 HB3 0.01 -0.07 0.05 -0.04 3.93 3.88 2criA9 ILE 73 H -0.01 0.20 0.13 -0.55 8.25 8.03 2criA9 ILE 73 HA -0.03 0.38 0.95 -0.75 4.18 4.73 2criA9 ILE 73 HB -0.02 -0.02 -0.00 -0.04 1.89 1.81 2criA9 ILE 73 HG12 -0.03 -0.00 -0.18 -0.04 1.49 1.23 2criA9 ILE 73 HG13 -0.02 -0.09 -0.60 -0.04 1.21 0.46 2criA9 ILE 73 HG23 -0.04 0.00 -0.25 -0.04 0.93 0.60 2criA9 ILE 73 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.70 2criA9 VAL 74 H -0.06 0.48 0.21 -0.55 8.24 8.33 2criA9 VAL 74 HA -0.00 0.16 0.96 -0.75 4.13 4.49 2criA9 VAL 74 HB -0.07 0.03 0.06 -0.04 2.12 2.10 2criA9 VAL 74 HG13 0.07 0.01 -0.21 -0.04 0.97 0.79 2criA9 VAL 74 HG23 0.05 0.00 -0.13 -0.04 0.95 0.83 2criA9 THR 75 H -0.00 0.17 0.10 -0.55 8.28 8.00 2criA9 THR 75 HA -0.03 0.30 0.85 -0.75 4.39 4.75 2criA9 THR 75 HB -0.01 -0.02 0.13 -0.04 4.32 4.38 2criA9 THR 75 HG23 -0.03 0.02 -0.16 -0.04 1.22 1.00 2criA9 VAL 76 H -0.02 0.62 0.22 -0.55 8.24 8.51 2criA9 VAL 76 HA 0.05 0.14 0.68 -0.75 4.13 4.25 2criA9 VAL 76 HB 0.04 -0.00 0.02 -0.04 2.12 2.14 2criA9 VAL 76 HG13 0.11 -0.00 -0.34 -0.04 0.97 0.70 2criA9 VAL 76 HG23 0.12 -0.02 -0.20 -0.04 0.95 0.82 2criA9 SER 77 H 0.05 0.52 0.19 -0.55 8.46 8.67 2criA9 SER 77 HA -0.00 0.14 0.81 -0.75 4.49 4.68 2criA9 SER 77 HB2 0.02 0.02 0.15 -0.04 3.95 4.10 2criA9 SER 77 HB3 0.03 -0.04 0.28 -0.04 3.93 4.16 2criA9 VAL 78 H -0.02 0.74 0.25 -0.55 8.24 8.66 2criA9 VAL 78 HA 0.10 0.22 1.00 -0.75 4.13 4.70 2criA9 VAL 78 HB -0.04 0.07 0.15 -0.04 2.12 2.26 2criA9 VAL 78 HG13 0.27 -0.01 -0.20 -0.04 0.97 0.99 2criA9 VAL 78 HG23 0.08 -0.01 -0.21 -0.04 0.95 0.76 2criA9 MET 79 H 0.05 0.72 0.26 -0.55 8.47 8.95 2criA9 MET 79 HA 0.04 0.18 0.73 -0.75 4.52 4.71 2criA9 MET 79 HB2 0.04 0.06 0.13 -0.04 2.15 2.33 2criA9 MET 79 HB3 0.03 -0.04 -0.09 -0.04 2.03 1.89 2criA9 MET 79 HG2 0.02 -0.03 -0.09 -0.04 2.63 2.49 2criA9 MET 79 HG3 0.02 -0.03 -0.14 -0.04 2.56 2.37 2criA9 MET 79 HE3 0.03 0.00 -0.07 -0.04 2.10 2.03 2criA9 LEU 80 H 0.06 0.44 0.26 -0.55 8.37 8.58 2criA9 LEU 80 HA -0.21 0.25 1.06 -0.75 4.35 4.69 2criA9 LEU 80 HB2 -0.05 0.03 -0.10 -0.04 1.64 1.49 2criA9 LEU 80 HB3 0.15 -0.09 0.16 -0.04 1.64 1.82 2criA9 LEU 80 HG -0.84 -0.00 0.00 -0.04 1.64 0.76 2criA9 LEU 80 HD13 -0.40 -0.03 -0.10 -0.04 0.93 0.36 2criA9 LEU 80 HD23 0.26 -0.05 -0.17 -0.04 0.89 0.89 2criA9 GLN 81 H 0.02 0.62 0.24 -0.55 8.47 8.81 2criA9 GLN 81 HA 0.08 -0.02 0.41 -0.75 4.36 4.08 2criA9 GLN 81 HB2 0.06 0.02 0.15 -0.04 2.15 2.35 2criA9 GLN 81 HB3 0.09 0.05 -0.09 -0.04 2.02 2.03 2criA9 GLN 81 HG2 0.04 0.01 -0.07 -0.04 2.40 2.34 2criA9 GLN 81 HG3 0.05 -0.04 -0.01 -0.04 2.39 2.36 2criA9 GLN 81 HE21 0.04 -0.04 -0.13 -0.04 6.97 6.80 2criA9 GLN 81 HE22 0.04 -0.03 -0.05 -0.04 7.69 7.62 2criA9 PRO 82 HA 0.19 0.14 0.36 -0.51 4.44 4.62 2criA9 PRO 82 HB2 0.09 0.03 -0.23 -0.04 2.28 2.13 2criA9 PRO 82 HB3 0.10 -0.04 -0.48 -0.04 2.02 1.57 2criA9 PRO 82 HG2 0.08 0.01 0.06 -0.04 2.03 2.14 2criA9 PRO 82 HG3 0.07 -0.06 0.00 -0.04 2.03 2.00 2criA9 PRO 82 HD2 0.08 0.05 0.14 -0.04 3.68 3.92 2criA9 PRO 82 HD3 0.09 0.07 -0.06 -0.04 3.65 3.70 2criA9 PHE 83 H 0.01 0.28 0.18 -0.55 8.34 8.26 2criA9 PHE 83 HA 0.00 0.03 0.57 -0.75 4.62 4.47 2criA9 PHE 83 HB2 -0.03 -0.04 -0.02 -0.04 3.15 3.02 2criA9 PHE 83 HB3 -0.01 0.09 -0.41 -0.04 3.06 2.70 2criA9 PHE 83 HD2 -0.07 0.18 -0.18 -0.04 7.28 7.18 2criA9 PHE 83 HE2 -0.18 0.01 -0.07 -0.04 7.38 7.09 2criA9 PHE 83 HZ -0.93 -0.01 -0.07 -0.04 7.32 6.27 2criA9 ASP 84 H 0.03 0.13 0.06 -0.55 8.40 8.08 2criA9 ASP 84 HA -0.13 0.00 0.33 -0.75 4.63 4.08 2criA9 ASP 84 HB2 -0.01 -0.00 0.18 -0.04 2.71 2.83 2criA9 ASP 84 HB3 -0.06 0.01 0.02 -0.04 2.70 2.63 2criA9 TYR 85 H -0.36 0.12 0.32 -0.55 8.29 7.82 2criA9 TYR 85 HA -0.54 0.10 0.71 -0.75 4.56 4.07 2criA9 TYR 85 HB2 -1.58 0.04 0.07 -0.04 3.06 1.55 2criA9 TYR 85 HB3 -0.89 -0.05 0.22 -0.04 2.98 2.22 2criA9 TYR 85 HD2 -0.50 -0.04 -0.03 -0.04 7.15 6.54 2criA9 TYR 85 HE2 -0.07 0.00 -0.05 -0.04 6.85 6.69 2criA9 ASP 86 H -0.34 0.24 0.15 -0.55 8.40 7.90 2criA9 ASP 86 HA -0.37 0.13 0.72 -0.75 4.63 4.35 2criA9 ASP 86 HB2 -0.20 0.03 0.14 -0.04 2.71 2.64 2criA9 ASP 86 HB3 -0.18 -0.08 0.06 -0.04 2.70 2.46 2criA9 PRO 87 HA -0.36 0.15 0.40 -0.51 4.44 4.12 2criA9 PRO 87 HB2 -0.06 0.03 -0.03 -0.04 2.28 2.18 2criA9 PRO 87 HB3 -0.08 0.06 0.10 -0.04 2.02 2.06 2criA9 PRO 87 HG2 -0.11 -0.07 0.14 -0.04 2.03 1.95 2criA9 PRO 87 HG3 -0.08 0.05 0.11 -0.04 2.03 2.06 2criA9 PRO 87 HD2 -0.23 0.01 0.28 -0.04 3.68 3.70 2criA9 PRO 87 HD3 -0.37 0.32 0.29 -0.04 3.65 3.86 2criA9 ASN 88 H -0.14 0.06 -0.03 -0.55 8.53 7.87 2criA9 ASN 88 HA -0.05 0.05 0.34 -0.75 4.76 4.35 2criA9 ASN 88 HB2 -0.05 0.01 0.00 -0.04 2.88 2.81 2criA9 ASN 88 HB3 -0.06 -0.01 0.10 -0.04 2.79 2.78 2criA9 ASN 88 HD21 -0.10 0.01 0.08 -0.04 7.03 6.97 2criA9 ASN 88 HD22 -0.10 0.02 0.02 -0.04 7.74 7.64 2criA9 GLU 89 H -0.12 -0.04 -0.38 -0.55 8.60 7.51 2criA9 GLU 89 HA -0.04 0.00 0.58 -0.75 4.29 4.08 2criA9 GLU 89 HB2 -0.10 -0.03 0.08 -0.04 2.09 2.00 2criA9 GLU 89 HB3 -0.06 0.11 0.01 -0.04 1.99 2.02 2criA9 GLU 89 HG2 -0.05 -0.08 -0.05 -0.04 2.34 2.12 2criA9 GLU 89 HG3 -0.05 -0.01 0.02 -0.04 2.34 2.25 2criA9 LYS 90 H -0.02 -0.01 0.15 -0.55 8.42 7.99 2criA9 LYS 90 HA 0.02 0.14 0.39 -0.75 4.32 4.12 2criA9 LYS 90 HB2 0.01 -0.05 0.08 -0.04 1.87 1.86 2criA9 LYS 90 HB3 0.03 -0.00 0.12 -0.04 1.79 1.89 2criA9 LYS 90 HG2 0.01 0.06 0.07 -0.04 1.46 1.56 2criA9 LYS 90 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 2criA9 LYS 90 HD2 0.03 -0.01 0.06 -0.04 1.69 1.72 2criA9 LYS 90 HD3 0.04 0.01 0.10 -0.04 1.68 1.79 2criA9 LYS 90 HE2 0.02 -0.03 0.03 -0.04 2.99 2.96 2criA9 LYS 90 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 2criA9 SER 91 H 0.06 0.16 0.19 -0.55 8.46 8.32 2criA9 SER 91 HA -0.01 0.18 0.93 -0.75 4.49 4.83 2criA9 SER 91 HB2 -0.07 -0.02 -0.00 -0.04 3.95 3.81 2criA9 SER 91 HB3 0.07 0.11 -0.05 -0.04 3.93 4.02 2criA9 LYS 92 H -0.00 0.20 0.04 -0.55 8.42 8.10 2criA9 LYS 92 HA 0.06 0.20 0.90 -0.75 4.32 4.73 2criA9 LYS 92 HB2 -0.00 -0.00 0.15 -0.04 1.87 1.98 2criA9 LYS 92 HB3 0.01 0.01 0.19 -0.04 1.79 1.95 2criA9 LYS 92 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.41 2criA9 LYS 92 HG3 0.02 0.05 -0.02 -0.04 1.46 1.47 2criA9 LYS 92 HD2 0.01 -0.00 -0.13 -0.04 1.69 1.52 2criA9 LYS 92 HD3 0.01 -0.09 -0.48 -0.04 1.68 1.08 2criA9 LYS 92 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2criA9 LYS 92 HE3 -0.01 -0.00 -0.08 -0.04 2.99 2.86 2criA9 HIS 93 H 0.25 0.39 -0.10 -0.55 8.41 8.40 2criA9 HIS 93 HA -0.04 0.10 0.63 -0.75 4.63 4.56 2criA9 HIS 93 HB2 -0.10 -0.04 0.06 -0.04 3.26 3.14 2criA9 HIS 93 HB3 -0.01 0.01 -0.34 -0.04 3.20 2.82 2criA9 HIS 93 HD2 -0.22 -0.01 -0.13 -0.04 6.97 6.57 2criA9 HIS 93 HE1 0.05 0.39 0.06 -0.04 7.75 8.21 2criA9 LYS 94 H -0.15 0.14 0.25 -0.55 8.42 8.12 2criA9 LYS 94 HA -0.25 0.17 0.78 -0.75 4.32 4.26 2criA9 LYS 94 HB2 -0.05 0.03 -0.24 -0.04 1.87 1.57 2criA9 LYS 94 HB3 -0.09 -0.05 -0.03 -0.04 1.79 1.59 2criA9 LYS 94 HG2 -0.05 0.07 0.03 -0.04 1.46 1.47 2criA9 LYS 94 HG3 -0.05 0.06 0.16 -0.04 1.46 1.59 2criA9 LYS 94 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 2criA9 LYS 94 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 2criA9 LYS 94 HE2 -0.05 -0.04 -0.08 -0.04 2.99 2.78 2criA9 LYS 94 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.88 2criA9 PHE 95 H -0.03 0.50 0.37 -0.55 8.34 8.62 2criA9 PHE 95 HA -0.15 0.11 1.14 -0.75 4.62 4.97 2criA9 PHE 95 HB2 -0.22 -0.13 -0.08 -0.04 3.15 2.69 2criA9 PHE 95 HB3 -0.09 0.02 0.02 -0.04 3.06 2.97 2criA9 PHE 95 HD2 -0.12 -0.03 -0.19 -0.04 7.28 6.90 2criA9 PHE 95 HE2 0.11 0.00 -0.14 -0.04 7.38 7.31 2criA9 PHE 95 HZ 0.09 0.00 -0.14 -0.04 7.32 7.23 2criA9 MET 96 H -0.44 0.64 0.44 -0.55 8.47 8.56 2criA9 MET 96 HA 0.01 0.32 1.18 -0.75 4.52 5.28 2criA9 MET 96 HB2 -0.14 0.03 0.08 -0.04 2.15 2.08 2criA9 MET 96 HB3 -0.06 -0.03 0.03 -0.04 2.03 1.93 2criA9 MET 96 HG2 -0.03 0.02 -0.06 -0.04 2.63 2.51 2criA9 MET 96 HG3 -0.08 -0.13 -0.45 -0.04 2.56 1.86 2criA9 MET 96 HE3 -0.10 -0.02 -0.14 -0.04 2.10 1.80 2criA9 VAL 97 H 0.03 0.47 0.36 -0.55 8.24 8.55 2criA9 VAL 97 HA 0.00 0.26 1.11 -0.75 4.13 4.74 2criA9 VAL 97 HB 0.08 -0.03 0.05 -0.04 2.12 2.19 2criA9 VAL 97 HG13 0.12 0.01 -0.18 -0.04 0.97 0.88 2criA9 VAL 97 HG23 0.24 0.03 -0.23 -0.04 0.95 0.95 2criA9 GLN 98 H -0.03 0.63 0.36 -0.55 8.47 8.89 2criA9 GLN 98 HA 0.07 0.27 1.01 -0.75 4.36 4.96 2criA9 GLN 98 HB2 -0.16 -0.00 0.09 -0.04 2.15 2.03 2criA9 GLN 98 HB3 -0.34 -0.12 0.07 -0.04 2.02 1.59 2criA9 GLN 98 HG2 0.17 -0.05 -0.04 -0.04 2.40 2.44 2criA9 GLN 98 HG3 0.27 0.12 0.17 -0.04 2.39 2.90 2criA9 GLN 98 HE21 0.12 -0.01 -0.09 -0.04 6.97 6.94 2criA9 GLN 98 HE22 0.04 -0.02 -0.12 -0.04 7.69 7.55 2criA9 THR 99 H 0.21 0.58 0.28 -0.55 8.28 8.80 2criA9 THR 99 HA 0.39 0.31 0.83 -0.75 4.39 5.16 2criA9 THR 99 HB 0.01 -0.08 -0.07 -0.04 4.32 4.15 2criA9 THR 99 HG23 0.14 0.02 -0.24 -0.04 1.22 1.10 2criA9 ILE 100 H 0.03 0.58 0.20 -0.55 8.25 8.51 2criA9 ILE 100 HA -0.15 0.03 0.68 -0.75 4.18 3.98 2criA9 ILE 100 HB -0.01 0.04 0.03 -0.04 1.89 1.91 2criA9 ILE 100 HG12 -0.12 0.30 -0.28 -0.04 1.49 1.34 2criA9 ILE 100 HG13 0.02 -0.05 0.08 -0.04 1.21 1.22 2criA9 ILE 100 HG23 -0.64 0.03 -0.06 -0.04 0.93 0.22 2criA9 ILE 100 HD13 -0.11 -0.02 -0.07 -0.04 0.88 0.64 2criA9 PHE 101 H -0.22 0.11 0.14 -0.55 8.34 7.82 2criA9 PHE 101 HA -0.03 0.06 0.45 -0.75 4.62 4.35 2criA9 PHE 101 HB2 -0.04 -0.02 0.05 -0.04 3.15 3.10 2criA9 PHE 101 HB3 -0.03 0.09 0.02 -0.04 3.06 3.10 2criA9 PHE 101 HD2 -0.01 0.05 0.03 -0.04 7.28 7.31 2criA9 PHE 101 HE2 0.01 0.00 0.01 -0.04 7.38 7.36 2criA9 PHE 101 HZ 0.02 0.02 0.01 -0.04 7.32 7.32 2criA9 ALA 102 H 0.09 0.64 0.37 -0.55 8.40 8.95 2criA9 ALA 102 HA -0.09 0.15 0.83 -0.75 4.34 4.48 2criA9 ALA 102 HB3 -0.03 -0.06 -0.09 -0.04 1.41 1.19 2criA9 PRO 103 HA -0.02 0.15 0.42 -0.51 4.44 4.49 2criA9 PRO 103 HB2 -0.03 -0.16 0.00 -0.04 2.28 2.05 2criA9 PRO 103 HB3 -0.03 0.10 0.09 -0.04 2.02 2.13 2criA9 PRO 103 HG2 -0.05 -0.11 0.04 -0.04 2.03 1.87 2criA9 PRO 103 HG3 -0.07 0.08 0.04 -0.04 2.03 2.05 2criA9 PRO 103 HD2 -0.10 0.04 0.21 -0.04 3.68 3.80 2criA9 PRO 103 HD3 -0.09 0.28 0.20 -0.04 3.65 3.99 2criA9 PRO 104 HA -0.01 0.15 0.45 -0.51 4.44 4.52 2criA9 PRO 104 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 2criA9 PRO 104 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 2criA9 PRO 104 HG2 -0.01 0.01 0.06 -0.04 2.03 2.04 2criA9 PRO 104 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 2criA9 PRO 104 HD2 -0.02 0.06 0.22 -0.04 3.68 3.90 2criA9 PRO 104 HD3 -0.02 0.21 0.20 -0.04 3.65 4.00 2criA9 ASN 105 H -0.02 0.06 -0.27 -0.55 8.53 7.75 2criA9 ASN 105 HA -0.01 0.25 0.73 -0.75 4.76 4.98 2criA9 ASN 105 HB2 -0.02 -0.03 -0.03 -0.04 2.88 2.76 2criA9 ASN 105 HB3 -0.01 0.01 0.08 -0.04 2.79 2.84 2criA9 ASN 105 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 2criA9 ASN 105 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 2criA9 ILE 106 H -0.02 0.23 -0.59 -0.55 8.25 7.31 2criA9 ILE 106 HA -0.04 -0.11 0.27 -0.75 4.18 3.54 2criA9 ILE 106 HB -0.05 0.05 0.05 -0.04 1.89 1.91 2criA9 ILE 106 HG12 -0.03 0.02 -0.39 -0.04 1.49 1.06 2criA9 ILE 106 HG13 -0.05 -0.14 -0.19 -0.04 1.21 0.79 2criA9 ILE 106 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.79 2criA9 ILE 106 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 2criA9 SER 107 H -0.02 -0.06 0.13 -0.55 8.46 7.97 2criA9 SER 107 HA -0.01 0.25 0.89 -0.75 4.49 4.87 2criA9 SER 107 HB2 -0.01 -0.10 0.13 -0.04 3.95 3.93 2criA9 SER 107 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.86 2criA9 ASP 108 H -0.01 0.10 0.15 -0.55 8.40 8.10 2criA9 ASP 108 HA 0.01 0.24 0.97 -0.75 4.63 5.10 2criA9 ASP 108 HB2 0.01 0.03 0.17 -0.04 2.71 2.87 2criA9 ASP 108 HB3 0.02 -0.13 0.02 -0.04 2.70 2.57 2criA9 MET 109 H 0.03 0.30 0.11 -0.55 8.47 8.36 2criA9 MET 109 HA 0.01 0.10 0.35 -0.75 4.52 4.23 2criA9 MET 109 HB2 0.09 -0.04 0.13 -0.04 2.15 2.28 2criA9 MET 109 HB3 0.21 0.08 -0.03 -0.04 2.03 2.25 2criA9 MET 109 HG2 0.03 0.02 0.04 -0.04 2.63 2.68 2criA9 MET 109 HG3 0.05 0.07 -0.02 -0.04 2.56 2.62 2criA9 MET 109 HE3 0.10 -0.01 -0.14 -0.04 2.10 2.01 2criA9 GLU 110 H 0.09 0.13 -0.05 -0.55 8.60 8.23 2criA9 GLU 110 HA 0.21 0.12 0.31 -0.75 4.29 4.17 2criA9 GLU 110 HB2 0.06 0.08 0.03 -0.04 2.09 2.22 2criA9 GLU 110 HB3 0.06 0.03 0.09 -0.04 1.99 2.12 2criA9 GLU 110 HG2 0.04 -0.11 -0.01 -0.04 2.34 2.21 2criA9 GLU 110 HG3 0.04 0.07 -0.27 -0.04 2.34 2.15 2criA9 ALA 111 H 0.05 -0.01 -0.72 -0.55 8.40 7.17 2criA9 ALA 111 HA 0.04 0.09 0.44 -0.75 4.34 4.15 2criA9 ALA 111 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 2criA9 VAL 112 H -0.03 0.45 0.01 -0.55 8.24 8.12 2criA9 VAL 112 HA -0.10 0.01 0.40 -0.75 4.13 3.69 2criA9 VAL 112 HB -0.38 0.08 0.19 -0.04 2.12 1.96 2criA9 VAL 112 HG13 -0.42 0.00 -0.08 -0.04 0.97 0.43 2criA9 VAL 112 HG23 -0.12 0.03 0.04 -0.04 0.95 0.87 2criA9 TRP 113 H -0.04 0.42 -0.07 -0.55 7.97 7.73 2criA9 TRP 113 HA -0.00 0.04 0.31 -0.75 4.62 4.21 2criA9 TRP 113 HB2 -0.02 0.01 0.01 -0.04 3.23 3.19 2criA9 TRP 113 HB3 -0.02 0.03 -0.06 -0.04 3.23 3.15 2criA9 TRP 113 HD1 -0.04 -0.02 -0.26 -0.04 7.22 6.86 2criA9 TRP 113 HE1 -0.09 -0.04 -0.16 -0.04 10.20 9.87 2criA9 TRP 113 HE3 -0.01 0.05 -0.07 -0.04 7.59 7.52 2criA9 TRP 113 HZ2 -0.06 -0.11 -0.93 -0.04 7.44 6.31 2criA9 TRP 113 HZ3 0.00 0.00 -0.17 -0.04 7.13 6.92 2criA9 TRP 113 HH2 0.02 0.10 -0.32 -0.04 7.19 6.95 2criA9 LYS 114 H 0.16 0.23 -0.48 -0.55 8.42 7.78 2criA9 LYS 114 HA 0.10 0.02 0.39 -0.75 4.32 4.07 2criA9 LYS 114 HB2 0.06 0.05 0.27 -0.04 1.87 2.22 2criA9 LYS 114 HB3 0.04 -0.06 -0.01 -0.04 1.79 1.72 2criA9 LYS 114 HG2 0.05 -0.04 0.03 -0.04 1.46 1.47 2criA9 LYS 114 HG3 0.08 0.12 0.08 -0.04 1.46 1.71 2criA9 LYS 114 HD2 0.04 -0.06 -0.07 -0.04 1.69 1.56 2criA9 LYS 114 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.62 2criA9 LYS 114 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 2criA9 LYS 114 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.94 2criA9 GLU 115 H 0.03 0.61 0.02 -0.55 8.60 8.72 2criA9 GLU 115 HA 0.02 -0.03 0.38 -0.75 4.29 3.91 2criA9 GLU 115 HB2 -0.02 0.06 0.13 -0.04 2.09 2.23 2criA9 GLU 115 HB3 -0.00 -0.09 0.03 -0.04 1.99 1.88 2criA9 GLU 115 HG2 0.01 -0.05 0.04 -0.04 2.34 2.29 2criA9 GLU 115 HG3 0.01 0.18 0.12 -0.04 2.34 2.61 2criA9 ALA 116 H 0.01 0.52 -0.27 -0.55 8.40 8.12 2criA9 ALA 116 HA 0.00 -0.14 0.38 -0.75 4.34 3.83 2criA9 ALA 116 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2criA9 LYS 117 H 0.03 0.00 0.23 -0.55 8.42 8.13 2criA9 LYS 117 HA 0.04 0.31 0.76 -0.75 4.32 4.68 2criA9 LYS 117 HB2 0.02 -0.07 0.18 -0.04 1.87 1.96 2criA9 LYS 117 HB3 0.03 -0.10 0.14 -0.04 1.79 1.81 2criA9 LYS 117 HG2 0.02 0.20 0.06 -0.04 1.46 1.70 2criA9 LYS 117 HG3 0.02 -0.05 0.07 -0.04 1.46 1.45 2criA9 LYS 117 HD2 0.02 -0.08 0.07 -0.04 1.69 1.66 2criA9 LYS 117 HD3 0.02 0.13 0.08 -0.04 1.68 1.87 2criA9 LYS 117 HE2 0.02 0.13 0.02 -0.04 2.99 3.11 2criA9 LYS 117 HE3 0.01 -0.06 0.03 -0.04 2.99 2.93 2criA9 PRO 118 HA 0.06 0.15 0.43 -0.51 4.44 4.56 2criA9 PRO 118 HB2 0.03 0.04 0.06 -0.04 2.28 2.36 2criA9 PRO 118 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 2criA9 PRO 118 HG2 0.02 0.01 0.04 -0.04 2.03 2.06 2criA9 PRO 118 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 2criA9 PRO 118 HD2 0.03 0.05 0.26 -0.04 3.68 3.98 2criA9 PRO 118 HD3 0.04 0.28 0.24 -0.04 3.65 4.17 2criA9 ASP 119 H 0.03 0.01 -0.49 -0.55 8.40 7.40 2criA9 ASP 119 HA 0.03 0.20 0.66 -0.75 4.63 4.76 2criA9 ASP 119 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 2criA9 ASP 119 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70 2criA9 GLU 120 H 0.04 0.15 -0.17 -0.55 8.60 8.06 2criA9 GLU 120 HA 0.04 0.21 0.88 -0.75 4.29 4.66 2criA9 GLU 120 HB2 0.03 -0.04 0.11 -0.04 2.09 2.15 2criA9 GLU 120 HB3 0.05 -0.01 0.05 -0.04 1.99 2.03 2criA9 GLU 120 HG2 0.03 -0.00 -0.24 -0.04 2.34 2.09 2criA9 GLU 120 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 2criA9 LEU 121 H 0.06 0.18 0.06 -0.55 8.37 8.12 2criA9 LEU 121 HA 0.09 -0.00 0.55 -0.75 4.35 4.24 2criA9 LEU 121 HB2 0.10 -0.04 0.09 -0.04 1.64 1.75 2criA9 LEU 121 HB3 0.16 0.03 -0.08 -0.04 1.64 1.70 2criA9 LEU 121 HG 0.10 -0.08 -0.10 -0.04 1.64 1.53 2criA9 LEU 121 HD13 0.18 0.01 -0.30 -0.04 0.93 0.78 2criA9 LEU 121 HD23 0.35 -0.01 -0.07 -0.04 0.89 1.11 2criA9 MET 122 H 0.09 0.23 0.35 -0.55 8.47 8.60 2criA9 MET 122 HA 0.05 0.17 0.84 -0.75 4.52 4.82 2criA9 MET 122 HB2 0.04 0.09 0.31 -0.04 2.15 2.55 2criA9 MET 122 HB3 0.04 0.17 0.29 -0.04 2.03 2.48 2criA9 MET 122 HG2 0.04 -0.10 0.06 -0.04 2.63 2.59 2criA9 MET 122 HG3 0.05 0.07 -0.02 -0.04 2.56 2.61 2criA9 MET 122 HE3 -0.14 -0.11 0.07 -0.04 2.10 1.88 2criA9 ASP 123 H 0.04 0.27 0.29 -0.55 8.40 8.45 2criA9 ASP 123 HA 0.05 0.23 0.98 -0.75 4.63 5.13 2criA9 ASP 123 HB2 0.01 -0.05 -0.02 -0.04 2.71 2.61 2criA9 ASP 123 HB3 0.02 0.04 -0.10 -0.04 2.70 2.62 2criA9 SER 124 H 0.03 0.32 0.25 -0.55 8.46 8.52 2criA9 SER 124 HA 0.03 0.12 0.94 -0.75 4.49 4.83 2criA9 SER 124 HB2 0.05 -0.00 0.15 -0.04 3.95 4.11 2criA9 SER 124 HB3 0.04 0.06 -0.02 -0.04 3.93 3.97 2criA9 LYS 125 H 0.02 0.17 0.15 -0.55 8.42 8.21 2criA9 LYS 125 HA 0.02 0.13 0.85 -0.75 4.32 4.57 2criA9 LYS 125 HB2 0.02 -0.02 0.22 -0.04 1.87 2.05 2criA9 LYS 125 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 2criA9 LYS 125 HG2 -0.00 0.03 0.00 -0.04 1.46 1.45 2criA9 LYS 125 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.39 2criA9 LYS 125 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2criA9 LYS 125 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2criA9 LYS 125 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2criA9 LYS 125 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2criA9 LEU 126 H 0.06 0.72 0.50 -0.55 8.37 9.10 2criA9 LEU 126 HA 0.02 0.29 1.03 -0.75 4.35 4.93 2criA9 LEU 126 HB2 0.06 0.02 -0.17 -0.04 1.64 1.51 2criA9 LEU 126 HB3 0.14 -0.06 -0.04 -0.04 1.64 1.65 2criA9 LEU 126 HG -0.01 0.24 -0.08 -0.04 1.64 1.75 2criA9 LEU 126 HD13 -0.06 0.04 -0.26 -0.04 0.93 0.61 2criA9 LEU 126 HD23 -0.07 -0.01 -0.39 -0.04 0.89 0.38 2criA9 ARG 127 H 0.00 0.32 0.21 -0.55 8.46 8.44 2criA9 ARG 127 HA -0.05 0.09 1.02 -0.75 4.34 4.64 2criA9 ARG 127 HB2 0.01 0.01 0.01 -0.04 1.90 1.90 2criA9 ARG 127 HB3 0.02 -0.01 0.14 -0.04 1.80 1.92 2criA9 ARG 127 HG2 0.06 -0.04 -0.07 -0.04 1.67 1.58 2criA9 ARG 127 HG3 0.06 0.12 -0.37 -0.04 1.67 1.44 2criA9 ARG 127 HD2 0.13 0.06 0.03 -0.04 3.22 3.40 2criA9 ARG 127 HD3 0.01 -0.02 0.11 -0.04 3.22 3.28 2criA9 CYS 128 H -0.19 0.12 0.07 -0.55 8.50 7.95 2criA9 CYS 128 HA -0.04 0.12 0.61 -0.75 4.58 4.52 2criA9 CYS 128 HB2 -0.29 -0.07 0.02 -0.04 2.97 2.59 2criA9 CYS 128 HB3 -0.25 0.09 -0.10 -0.04 2.97 2.67 2criA9 VAL 129 H -0.02 0.66 0.26 -0.55 8.24 8.60 2criA9 VAL 129 HA -0.06 0.17 0.89 -0.75 4.13 4.38 2criA9 VAL 129 HB 0.05 -0.07 -0.06 -0.04 2.12 2.00 2criA9 VAL 129 HG13 0.12 0.01 -0.12 -0.04 0.97 0.94 2criA9 VAL 129 HG23 0.05 0.03 -0.23 -0.04 0.95 0.76 2criA9 PHE 130 H 0.13 0.19 0.09 -0.55 8.34 8.20 2criA9 PHE 130 HA 0.12 0.15 0.95 -0.75 4.62 5.09 2criA9 PHE 130 HB2 -1.96 -0.01 0.14 -0.04 3.15 1.29 2criA9 PHE 130 HB3 -1.40 0.05 0.03 -0.04 3.06 1.69 2criA9 PHE 130 HD2 -0.55 0.01 -0.01 -0.04 7.28 6.69 2criA9 PHE 130 HE2 -0.16 0.02 -0.09 -0.04 7.38 7.11 2criA9 PHE 130 HZ -0.66 -0.05 -0.13 -0.04 7.32 6.44 2criA9 GLU 131 H 0.34 0.41 0.31 -0.55 8.60 9.12 2criA9 GLU 131 HA 0.21 0.14 0.90 -0.75 4.29 4.79 2criA9 GLU 131 HB2 0.11 0.07 -0.04 -0.04 2.09 2.18 2criA9 GLU 131 HB3 0.07 -0.01 0.01 -0.04 1.99 2.01 2criA9 GLU 131 HG2 0.12 -0.03 -0.26 -0.04 2.34 2.13 2criA9 GLU 131 HG3 0.07 -0.01 -0.10 -0.04 2.34 2.26 2criA9 MET 132 H 0.10 0.21 0.22 -0.55 8.47 8.46 2criA9 MET 132 HA -0.10 0.09 0.96 -0.75 4.52 4.72 2criA9 MET 132 HB2 0.09 -0.02 0.09 -0.04 2.15 2.27 2criA9 MET 132 HB3 0.02 -0.01 0.13 -0.04 2.03 2.13 2criA9 MET 132 HG2 0.18 0.10 -0.15 -0.04 2.63 2.72 2criA9 MET 132 HG3 0.33 0.05 -0.31 -0.04 2.56 2.59 2criA9 MET 132 HE3 0.20 -0.01 0.06 -0.04 2.10 2.30 2criA9 PRO 133 HA -0.02 0.13 0.39 -0.51 4.44 4.43 2criA9 PRO 133 HB2 -0.03 0.06 0.03 -0.04 2.28 2.30 2criA9 PRO 133 HB3 -0.04 0.08 0.03 -0.04 2.02 2.05 2criA9 PRO 133 HG2 -0.04 0.02 -0.06 -0.04 2.03 1.91 2criA9 PRO 133 HG3 -0.07 0.15 -0.18 -0.04 2.03 1.89 2criA9 PRO 133 HD2 -0.07 0.03 0.20 -0.04 3.68 3.80 2criA9 PRO 133 HD3 -0.13 0.15 0.03 -0.04 3.65 3.66 2criA9 ASN 134 H 0.01 -0.08 -0.78 -0.55 8.53 7.14 2criA9 ASN 134 HA 0.01 0.01 0.30 -0.75 4.76 4.32 2criA9 ASN 134 HB2 0.03 -0.01 0.03 -0.04 2.88 2.90 2criA9 ASN 134 HB3 0.02 0.02 -0.04 -0.04 2.79 2.75 2criA9 ASN 134 HD21 0.02 0.02 0.00 -0.04 7.03 7.03 2criA9 ASN 134 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 2criA9 GLU 135 H 0.02 0.08 -0.33 -0.55 8.60 7.83 2criA9 GLU 135 HA 0.01 0.14 0.68 -0.75 4.29 4.36 2criA9 GLU 135 HB2 0.02 0.05 -0.07 -0.04 2.09 2.04 2criA9 GLU 135 HB3 0.01 -0.06 0.09 -0.04 1.99 1.99 2criA9 GLU 135 HG2 0.03 -0.09 -0.07 -0.04 2.34 2.17 2criA9 GLU 135 HG3 0.02 0.02 -0.01 -0.04 2.34 2.33 2criA9 ASN 136 H 0.00 0.07 0.09 -0.55 8.53 8.15 2criA9 ASN 136 HA -0.00 0.06 0.38 -0.75 4.76 4.44 2criA9 ASN 136 HB2 0.00 -0.04 0.17 -0.04 2.88 2.97 2criA9 ASN 136 HB3 -0.00 0.04 0.04 -0.04 2.79 2.83 2criA9 ASN 136 HD21 0.00 0.00 0.04 -0.04 7.03 7.03 2criA9 ASN 136 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 2criA9 ASP 137 H -0.01 0.24 0.38 -0.55 8.40 8.46 2criA9 ASP 137 HA -0.01 0.01 0.50 -0.75 4.63 4.38 2criA9 ASP 137 HB2 -0.02 -0.05 0.09 -0.04 2.71 2.70 2criA9 ASP 137 HB3 -0.02 0.02 0.19 -0.04 2.70 2.85 2criA9 LYS 138 H -0.01 0.14 0.18 -0.55 8.42 8.17 2criA9 LYS 138 HA -0.01 0.21 0.88 -0.75 4.32 4.64 2criA9 LYS 138 HB2 -0.01 -0.05 -0.02 -0.04 1.87 1.75 2criA9 LYS 138 HB3 -0.01 0.07 -0.08 -0.04 1.79 1.74 2criA9 LYS 138 HG2 -0.01 0.06 0.03 -0.04 1.46 1.50 2criA9 LYS 138 HG3 -0.01 -0.03 -0.05 -0.04 1.46 1.32 2criA9 LYS 138 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 2criA9 LYS 138 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.62 2criA9 LYS 138 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2criA9 LYS 138 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 2criA9 LEU 139 H -0.02 0.20 0.04 -0.55 8.37 8.05 2criA9 LEU 139 HA -0.03 0.17 0.86 -0.75 4.35 4.59 2criA9 LEU 139 HB2 -0.02 0.03 -0.16 -0.04 1.64 1.45 2criA9 LEU 139 HB3 -0.02 -0.01 0.17 -0.04 1.64 1.74 2criA9 LEU 139 HG -0.03 0.00 -0.03 -0.04 1.64 1.55 2criA9 LEU 139 HD13 -0.03 -0.01 -0.21 -0.04 0.93 0.65 2criA9 LEU 139 HD23 -0.04 0.03 -0.00 -0.04 0.89 0.83 2criA9 ASN 140 H -0.03 0.22 -0.04 -0.55 8.53 8.14 2criA9 ASN 140 HA -0.02 0.21 0.96 -0.75 4.76 5.15 2criA9 ASN 140 HB2 -0.02 0.01 -0.02 -0.04 2.88 2.81 2criA9 ASN 140 HB3 -0.02 -0.01 0.12 -0.04 2.79 2.84 2criA9 ASN 140 HD21 -0.02 0.04 -0.04 -0.04 7.03 6.98 2criA9 ASN 140 HD22 -0.02 -0.02 -0.13 -0.04 7.74 7.54 2criA9 ASP 141 H -0.02 0.30 0.03 -0.55 8.40 8.16 2criA9 ASP 141 HA -0.03 0.20 0.78 -0.75 4.63 4.83 2criA9 ASP 141 HB2 -0.03 0.00 -0.24 -0.04 2.71 2.40 2criA9 ASP 141 HB3 -0.03 -0.01 -0.10 -0.04 2.70 2.51 2criA9 SER 142 H -0.02 0.18 0.00 -0.55 8.46 8.07 2criA9 SER 142 HA -0.02 0.20 0.92 -0.75 4.49 4.84 2criA9 SER 142 HB2 -0.01 0.06 0.11 -0.04 3.95 4.06 2criA9 SER 142 HB3 -0.02 0.01 -0.06 -0.04 3.93 3.82 2criA9 GLY 143 H -0.02 0.13 -0.16 -0.55 8.43 7.84 2criA9 GLY 143 HA2 -0.02 0.12 0.51 -0.51 4.01 4.11 2criA9 GLY 143 HA3 -0.02 0.03 0.31 -0.51 4.01 3.83 2criA9 PRO 144 HA -0.01 0.06 0.43 -0.51 4.44 4.41 2criA9 PRO 144 HB2 -0.01 0.02 -0.09 -0.04 2.28 2.17 2criA9 PRO 144 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 2criA9 PRO 144 HG2 -0.01 0.00 0.11 -0.04 2.03 2.10 2criA9 PRO 144 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 2criA9 PRO 144 HD2 -0.01 0.07 0.19 -0.04 3.68 3.88 2criA9 PRO 144 HD3 -0.01 0.15 0.16 -0.04 3.65 3.90 2criA9 SER 145 H -0.01 0.15 0.11 -0.55 8.46 8.17 2criA9 SER 145 HA -0.01 0.07 0.43 -0.75 4.49 4.23 2criA9 SER 145 HB2 -0.01 0.04 0.04 -0.04 3.95 3.98 2criA9 SER 145 HB3 -0.01 0.02 0.10 -0.04 3.93 4.01 2criA9 SER 146 H -0.01 0.31 0.25 -0.55 8.46 8.47 2criA9 SER 146 HA -0.00 -0.04 0.30 -0.75 4.49 3.99 2criA9 SER 146 HB2 -0.01 -0.04 0.01 -0.04 3.95 3.87 2criA9 SER 146 HB3 -0.01 0.04 0.11 -0.04 3.93 4.04 2criA9 GLY 147 H -0.00 0.07 0.10 -0.55 8.43 8.05 2criA9 GLY 147 HA2 -0.00 0.01 0.15 -0.51 4.01 3.66 2criA9 GLY 147 HA3 -0.00 0.25 0.66 -0.51 4.01 4.41